# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2005



data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Takanori Suzuki'
_publ_contact_author_address     
;
Division of Chemistry, Graduate School of Science
Hokkaido University
Kita-ku
Kita 10, Nishi 8
Sapporo
060-0810
JAPAN
;

_publ_contact_author_email       TAK@SCI.HOKUDAI.AC.JP

_publ_section_title              
;
Butane-1,4-diyl dications stabilized by steric
factors: electrochiroptical response systems based on reversible
interconversion between dihydro[5]helicene-type electron acceptors and
electron-donating 1,1'-binaphthyls
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan.
Single Crystal Structure Analysis Software. Version 1.11.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;
loop_
_publ_author_name
'Takanori Suzuki'
'Kenshu Fujiwara'
'Hiroki Higuchi'
'Hidetoshi Kawai'
'Eisuke Ohta'

#------------------------------------------------------------------------------
data__030703B
_database_code_depnum_ccdc_archive 'CCDC 270835'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C58 H48 O4 '
_chemical_formula_moiety         ?
_chemical_formula_weight         809.01
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_cell_length_a                   10.54(2)
_cell_length_b                   25.92(2)
_cell_length_c                   16.25(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.15(2)
_cell_angle_gamma                90
_cell_volume                     4367.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    339
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      29.6
_cell_measurement_temperature    153.1
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.985
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            27052
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_theta_max         27.50
_diffrn_measured_fraction_theta_max 0.9323
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.9323
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             9355
_reflns_number_gt                7473
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1093
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         9350
_refine_ls_number_parameters     559
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0091
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 1.30877(9) 0.34324(4) 1.06890(6) 0.0385(3) Uani 1.00 d . . .
O(2) O 0.49040(10) 0.50375(4) 0.86735(6) 0.0373(3) Uani 1.00 d . . .
O(3) O 0.31889(9) 0.46121(4) 0.49107(6) 0.0364(3) Uani 1.00 d . . .
O(4) O 1.18115(9) 0.34986(4) 0.65709(6) 0.0406(3) Uani 1.00 d . . .
C(1) C 0.5511(1) 0.21825(5) 0.83530(7) 0.0209(3) Uani 1.00 d . . .
C(2) C 0.5929(1) 0.25764(5) 0.89121(8) 0.0220(3) Uani 1.00 d . . .
C(3) C 0.5017(1) 0.28229(5) 0.93338(9) 0.0294(4) Uani 1.00 d . . .
C(4) C 0.3761(1) 0.26827(5) 0.91976(9) 0.0332(4) Uani 1.00 d . . .
C(5) C 0.3309(1) 0.22762(5) 0.86465(8) 0.0290(4) Uani 1.00 d . . .
C(6) C 0.2008(1) 0.21113(6) 0.85197(10) 0.0386(4) Uani 1.00 d . . .
C(7) C 0.1596(1) 0.17122(7) 0.80010(10) 0.0430(5) Uani 1.00 d . . .
C(8) C 0.2461(2) 0.14588(6) 0.75765(10) 0.0427(5) Uani 1.00 d . . .
C(9) C 0.3723(1) 0.16085(6) 0.76769(8) 0.0327(4) Uani 1.00 d . . .
C(10) C 0.4191(1) 0.20200(5) 0.82183(8) 0.0244(3) Uani 1.00 d . . .
C(11) C 0.6441(1) 0.19316(5) 0.78743(7) 0.0206(3) Uani 1.00 d . . .
C(12) C 0.6734(1) 0.21684(5) 0.71666(8) 0.0221(3) Uani 1.00 d . . .
C(13) C 0.7647(1) 0.19316(5) 0.67371(8) 0.0258(3) Uani 1.00 d . . .
C(14) C 0.8276(1) 0.14926(5) 0.70236(8) 0.0253(3) Uani 1.00 d . . .
C(15) C 0.8012(1) 0.12432(5) 0.77514(8) 0.0223(3) Uani 1.00 d . . .
C(16) C 0.8653(1) 0.07846(5) 0.80651(8) 0.0273(3) Uani 1.00 d . . .
C(17) C 0.8320(1) 0.05341(5) 0.87324(8) 0.0313(4) Uani 1.00 d . . .
C(18) C 0.7336(1) 0.07307(5) 0.91230(8) 0.0302(4) Uani 1.00 d . . .
C(19) C 0.6724(1) 0.11813(5) 0.88557(8) 0.0253(3) Uani 1.00 d . . .
C(20) C 0.7051(1) 0.14569(5) 0.81675(7) 0.0211(3) Uani 1.00 d . . .
C(21) C 0.7302(1) 0.27185(5) 0.91346(7) 0.0229(3) Uani 1.00 d . . .
C(22) C 0.7794(1) 0.31932(5) 0.93237(8) 0.0225(3) Uani 1.00 d . . .
C(23) C 0.9184(1) 0.32650(5) 0.96793(8) 0.0232(3) Uani 1.00 d . . .
C(24) C 0.9855(1) 0.36989(5) 0.94840(9) 0.0297(4) Uani 1.00 d . . .
C(25) C 1.1154(1) 0.37685(5) 0.98087(9) 0.0320(4) Uani 1.00 d . . .
C(26) C 1.1807(1) 0.34048(6) 1.03424(8) 0.0295(4) Uani 1.00 d . . .
C(27) C 1.1156(1) 0.29697(5) 1.05505(8) 0.0309(4) Uani 1.00 d . . .
C(28) C 0.9871(1) 0.29033(5) 1.02219(8) 0.0265(3) Uani 1.00 d . . .
C(29) C 1.3796(1) 0.38671(7) 1.0490(1) 0.0499(5) Uani 1.00 d . . .
C(30) C 0.7007(1) 0.36720(5) 0.91522(8) 0.0228(3) Uani 1.00 d . . .
C(31) C 0.6297(1) 0.37637(5) 0.83615(8) 0.0269(3) Uani 1.00 d . . .
C(32) C 0.5585(1) 0.42127(5) 0.81747(8) 0.0280(3) Uani 1.00 d . . .
C(33) C 0.5570(1) 0.45785(5) 0.87922(8) 0.0261(3) Uani 1.00 d . . .
C(34) C 0.6258(1) 0.44937(5) 0.95917(8) 0.0280(3) Uani 1.00 d . . .
C(35) C 0.6974(1) 0.40482(5) 0.97637(8) 0.0256(3) Uani 1.00 d . . .
C(36) C 0.4396(2) 0.51799(6) 0.7836(1) 0.0454(5) Uani 1.00 d . . .
C(37) C 0.6047(1) 0.26381(5) 0.68188(8) 0.0246(3) Uani 1.00 d . . .
C(38) C 0.6534(1) 0.30498(5) 0.64722(8) 0.0236(3) Uani 1.00 d . . .
C(39) C 0.5650(1) 0.34556(5) 0.60503(7) 0.0230(3) Uani 1.00 d . . .
C(40) C 0.4459(1) 0.33270(5) 0.55819(8) 0.0287(3) Uani 1.00 d . . .
C(41) C 0.3611(1) 0.36991(5) 0.51899(8) 0.0302(4) Uani 1.00 d . . .
C(42) C 0.3949(1) 0.42140(5) 0.52714(8) 0.0273(3) Uani 1.00 d . . .
C(43) C 0.5137(1) 0.43545(5) 0.57322(8) 0.0281(3) Uani 1.00 d . . .
C(44) C 0.5970(1) 0.39796(5) 0.61093(8) 0.0269(3) Uani 1.00 d . . .
C(45) C 0.1939(2) 0.44874(6) 0.4472(1) 0.0517(5) Uani 1.00 d . . .
C(46) C 0.7937(1) 0.31445(5) 0.65165(8) 0.0238(3) Uani 1.00 d . . .
C(47) C 0.8830(1) 0.30618(5) 0.72443(8) 0.0273(3) Uani 1.00 d . . .
C(48) C 1.0132(1) 0.31683(5) 0.72861(8) 0.0298(4) Uani 1.00 d . . .
C(49) C 1.0561(1) 0.33651(5) 0.65911(8) 0.0285(4) Uani 1.00 d . . .
C(50) C 0.9688(1) 0.34516(5) 0.58607(8) 0.0297(4) Uani 1.00 d . . .
C(51) C 0.8398(1) 0.33430(5) 0.58264(8) 0.0269(3) Uani 1.00 d . . .
C(52) C 1.2764(1) 0.33609(7) 0.7269(1) 0.0457(5) Uani 1.00 d . . .
C(53) C 0.8634(2) 0.48389(7) 0.7837(1) 0.0496(5) Uani 1.00 d . . .
C(54) C 0.9508(2) 0.45697(6) 0.7470(1) 0.0431(5) Uani 1.00 d . . .
C(55) C 1.0798(2) 0.45855(6) 0.7808(1) 0.0445(5) Uani 1.00 d . . .
C(56) C 1.1216(2) 0.48751(7) 0.8518(1) 0.0507(5) Uani 1.00 d . . .
C(57) C 1.0348(2) 0.51395(7) 0.8891(1) 0.0560(6) Uani 1.00 d . . .
C(58) C 0.9058(2) 0.51240(7) 0.8554(1) 0.0559(6) Uani 1.00 d . . .
H(1) H 0.5303 0.3092 0.9721 0.0340 Uiso 1.00 calc . . .
H(2) H 0.3174 0.2860 0.9481 0.0386 Uiso 1.00 calc . . .
H(3) H 0.1415 0.2284 0.8805 0.0451 Uiso 1.00 calc . . .
H(4) H 0.0720 0.1605 0.7925 0.0506 Uiso 1.00 calc . . .
H(5) H 0.2163 0.1180 0.7210 0.0500 Uiso 1.00 calc . . .
H(6) H 0.4299 0.1432 0.7381 0.0386 Uiso 1.00 calc . . .
H(7) H 0.7819 0.2086 0.6235 0.0298 Uiso 1.00 calc . . .
H(8) H 0.8904 0.1350 0.6733 0.0292 Uiso 1.00 calc . . .
H(9) H 0.9324 0.0650 0.7803 0.0318 Uiso 1.00 calc . . .
H(10) H 0.8754 0.0227 0.8937 0.0368 Uiso 1.00 calc . . .
H(11) H 0.7092 0.0548 0.9580 0.0355 Uiso 1.00 calc . . .
H(12) H 0.6067 0.1313 0.9133 0.0293 Uiso 1.00 calc . . .
H(13) H 0.7908 0.2445 0.9147 0.0263 Uiso 1.00 calc . . .
H(14) H 0.9412 0.3953 0.9121 0.0348 Uiso 1.00 calc . . .
H(15) H 1.1596 0.4064 0.9661 0.0381 Uiso 1.00 calc . . .
H(16) H 1.1604 0.2717 1.0918 0.0359 Uiso 1.00 calc . . .
H(17) H 0.9434 0.2603 1.0368 0.0307 Uiso 1.00 calc . . .
H(18) H 1.4664 0.3841 1.0768 0.0596 Uiso 1.00 calc . . .
H(19) H 1.3775 0.3877 0.9901 0.0596 Uiso 1.00 calc . . .
H(20) H 1.3420 0.4173 1.0658 0.0596 Uiso 1.00 calc . . .
H(21) H 0.6295 0.3511 0.7937 0.0313 Uiso 1.00 calc . . .
H(22) H 0.5113 0.4269 0.7626 0.0324 Uiso 1.00 calc . . .
H(23) H 0.6237 0.4742 1.0020 0.0328 Uiso 1.00 calc . . .
H(24) H 0.7451 0.3996 1.0313 0.0305 Uiso 1.00 calc . . .
H(25) H 0.3960 0.5501 0.7832 0.0541 Uiso 1.00 calc . . .
H(26) H 0.5081 0.5212 0.7528 0.0541 Uiso 1.00 calc . . .
H(27) H 0.3810 0.4923 0.7586 0.0541 Uiso 1.00 calc . . .
H(28) H 0.5155 0.2654 0.6848 0.0284 Uiso 1.00 calc . . .
H(29) H 0.4216 0.2973 0.5526 0.0339 Uiso 1.00 calc . . .
H(30) H 0.2802 0.3600 0.4869 0.0359 Uiso 1.00 calc . . .
H(31) H 0.5376 0.4709 0.5789 0.0333 Uiso 1.00 calc . . .
H(32) H 0.6788 0.4080 0.6417 0.0313 Uiso 1.00 calc . . .
H(33) H 0.1515 0.4793 0.4249 0.0620 Uiso 1.00 calc . . .
H(34) H 0.2014 0.4256 0.4028 0.0620 Uiso 1.00 calc . . .
H(35) H 0.1457 0.4329 0.4843 0.0620 Uiso 1.00 calc . . .
H(36) H 0.8538 0.2928 0.7724 0.0317 Uiso 1.00 calc . . .
H(37) H 1.0725 0.3104 0.7791 0.0356 Uiso 1.00 calc . . .
H(38) H 0.9979 0.3584 0.5377 0.0348 Uiso 1.00 calc . . .
H(39) H 0.7806 0.3407 0.5321 0.0315 Uiso 1.00 calc . . .
H(40) H 1.2768 0.2996 0.7338 0.0538 Uiso 1.00 calc . . .
H(41) H 1.3588 0.3471 0.7179 0.0538 Uiso 1.00 calc . . .
H(42) H 1.2572 0.3520 0.7759 0.0538 Uiso 1.00 calc . . .
H(43) H 0.7724 0.4833 0.7593 0.0593 Uiso 1.00 calc . . .
H(44) H 0.9212 0.4367 0.6971 0.0514 Uiso 1.00 calc . . .
H(45) H 1.1411 0.4393 0.7549 0.0534 Uiso 1.00 calc . . .
H(46) H 1.2132 0.4888 0.8748 0.0606 Uiso 1.00 calc . . .
H(47) H 1.0645 0.5336 0.9395 0.0656 Uiso 1.00 calc . . .
H(48) H 0.8444 0.5313 0.8815 0.0666 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.0240(5) 0.0539(7) 0.0374(6) -0.0089(5) 0.0049(4) -0.0071(5)
O(2) 0.0414(6) 0.0285(5) 0.0392(6) 0.0120(4) -0.0002(5) -0.0005(4)
O(3) 0.0333(6) 0.0276(5) 0.0449(6) 0.0056(4) -0.0024(5) 0.0048(4)
O(4) 0.0247(5) 0.0518(7) 0.0459(6) -0.0034(5) 0.0083(5) 0.0092(5)
C(1) 0.0216(6) 0.0196(6) 0.0218(6) 0.0009(5) 0.0048(5) 0.0040(5)
C(2) 0.0246(6) 0.0183(6) 0.0237(6) -0.0003(5) 0.0062(5) 0.0024(5)
C(3) 0.0320(7) 0.0242(7) 0.0348(7) -0.0004(6) 0.0131(6) -0.0039(6)
C(4) 0.0304(8) 0.0298(7) 0.0432(8) 0.0050(6) 0.0165(6) 0.0005(6)
C(5) 0.0224(7) 0.0316(7) 0.0332(7) 0.0016(5) 0.0058(6) 0.0084(6)
C(6) 0.0234(7) 0.0478(9) 0.0456(9) 0.0021(7) 0.0086(6) 0.0116(7)
C(7) 0.0216(7) 0.060(1) 0.0449(9) -0.0106(7) -0.0002(7) 0.0120(8)
C(8) 0.0351(9) 0.053(1) 0.0376(9) -0.0167(7) -0.0012(7) -0.0015(7)
C(9) 0.0284(7) 0.0397(8) 0.0290(7) -0.0069(6) 0.0022(6) -0.0002(6)
C(10) 0.0226(6) 0.0260(7) 0.0239(6) -0.0011(5) 0.0024(5) 0.0057(5)
C(11) 0.0200(6) 0.0193(6) 0.0219(6) -0.0035(5) 0.0022(5) -0.0032(5)
C(12) 0.0212(6) 0.0210(6) 0.0238(6) -0.0029(5) 0.0030(5) -0.0017(5)
C(13) 0.0277(7) 0.0270(7) 0.0236(7) -0.0030(5) 0.0074(5) -0.0006(5)
C(14) 0.0233(7) 0.0258(7) 0.0275(7) -0.0006(5) 0.0062(5) -0.0058(5)
C(15) 0.0211(6) 0.0205(6) 0.0243(6) -0.0028(5) 0.0009(5) -0.0058(5)
C(16) 0.0256(7) 0.0247(7) 0.0305(7) 0.0020(5) 0.0024(5) -0.0060(5)
C(17) 0.0364(8) 0.0221(7) 0.0329(8) 0.0045(6) -0.0004(6) 0.0009(6)
C(18) 0.0391(8) 0.0246(7) 0.0265(7) -0.0010(6) 0.0042(6) 0.0029(5)
C(19) 0.0295(7) 0.0235(6) 0.0229(7) -0.0018(5) 0.0043(5) -0.0023(5)
C(20) 0.0218(6) 0.0190(6) 0.0216(6) -0.0036(5) 0.0014(5) -0.0045(5)
C(21) 0.0253(7) 0.0216(6) 0.0227(6) 0.0023(5) 0.0067(5) -0.0004(5)
C(22) 0.0252(7) 0.0220(6) 0.0209(6) -0.0001(5) 0.0060(5) 0.0003(5)
C(23) 0.0260(7) 0.0207(6) 0.0238(6) -0.0010(5) 0.0070(5) -0.0042(5)
C(24) 0.0308(7) 0.0244(7) 0.0341(7) -0.0022(6) 0.0062(6) 0.0026(6)
C(25) 0.0319(8) 0.0253(7) 0.0409(8) -0.0084(6) 0.0121(6) -0.0025(6)
C(26) 0.0237(7) 0.0382(8) 0.0277(7) -0.0040(6) 0.0077(5) -0.0087(6)
C(27) 0.0283(7) 0.0343(8) 0.0302(7) 0.0021(6) 0.0051(6) 0.0046(6)
C(28) 0.0269(7) 0.0250(7) 0.0288(7) -0.0020(5) 0.0083(5) 0.0008(5)
C(29) 0.0313(9) 0.050(1) 0.070(1) -0.0154(7) 0.0131(8) -0.0193(9)
C(30) 0.0243(6) 0.0188(6) 0.0257(7) -0.0020(5) 0.0056(5) 0.0002(5)
C(31) 0.0315(7) 0.0232(7) 0.0256(7) -0.0005(5) 0.0038(6) -0.0036(5)
C(32) 0.0288(7) 0.0289(7) 0.0247(7) -0.0001(6) 0.0005(5) 0.0005(5)
C(33) 0.0228(7) 0.0221(6) 0.0334(7) 0.0016(5) 0.0055(5) -0.0001(5)
C(34) 0.0304(7) 0.0242(7) 0.0289(7) 0.0010(5) 0.0042(6) -0.0066(5)
C(35) 0.0278(7) 0.0247(7) 0.0236(7) -0.0008(5) 0.0025(5) -0.0001(5)
C(36) 0.0461(9) 0.0393(9) 0.0466(9) 0.0159(7) -0.0036(7) 0.0068(7)
C(37) 0.0253(7) 0.0254(7) 0.0236(6) 0.0007(5) 0.0058(5) -0.0007(5)
C(38) 0.0271(7) 0.0248(7) 0.0195(6) 0.0009(5) 0.0055(5) -0.0020(5)
C(39) 0.0268(7) 0.0239(6) 0.0192(6) 0.0011(5) 0.0067(5) 0.0013(5)
C(40) 0.0320(7) 0.0225(7) 0.0302(7) -0.0016(5) 0.0016(6) 0.0006(5)
C(41) 0.0283(7) 0.0286(7) 0.0310(7) -0.0009(6) -0.0018(6) -0.0005(6)
C(42) 0.0299(7) 0.0257(7) 0.0265(7) 0.0045(5) 0.0060(6) 0.0024(5)
C(43) 0.0330(7) 0.0212(6) 0.0302(7) -0.0020(6) 0.0063(6) -0.0004(5)
C(44) 0.0266(7) 0.0271(7) 0.0267(7) -0.0035(5) 0.0038(5) 0.0003(5)
C(45) 0.0419(10) 0.0384(9) 0.066(1) 0.0091(7) -0.0145(8) 0.0042(8)
C(46) 0.0278(7) 0.0196(6) 0.0244(6) 0.0011(5) 0.0058(5) 0.0001(5)
C(47) 0.0309(7) 0.0264(7) 0.0251(7) 0.0003(5) 0.0064(5) 0.0040(5)
C(48) 0.0279(7) 0.0296(7) 0.0303(7) 0.0008(6) 0.0012(6) 0.0040(6)
C(49) 0.0255(7) 0.0259(7) 0.0351(8) -0.0001(5) 0.0081(6) 0.0000(6)
C(50) 0.0342(8) 0.0287(7) 0.0289(7) 0.0018(6) 0.0128(6) 0.0049(6)
C(51) 0.0291(7) 0.0273(7) 0.0242(7) 0.0018(5) 0.0042(5) 0.0025(5)
C(52) 0.0266(8) 0.059(1) 0.0497(10) 0.0000(7) 0.0027(7) 0.0007(8)
C(53) 0.0415(10) 0.0449(10) 0.063(1) -0.0023(8) 0.0102(8) 0.0050(8)
C(54) 0.053(1) 0.0321(8) 0.0437(9) -0.0055(7) 0.0059(8) -0.0004(7)
C(55) 0.0488(10) 0.0325(8) 0.054(1) 0.0015(7) 0.0143(8) 0.0080(7)
C(56) 0.051(1) 0.049(1) 0.049(1) -0.0142(8) 0.0006(8) 0.0146(8)
C(57) 0.083(1) 0.048(1) 0.0371(9) -0.023(1) 0.0124(9) -0.0001(8)
C(58) 0.073(1) 0.044(1) 0.058(1) 0.0012(9) 0.032(1) 0.0001(9)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(26) 1.369(2) . . yes
O(1) C(29) 1.420(2) . . yes
O(2) C(33) 1.377(2) . . yes
O(2) C(36) 1.420(2) . . yes
O(3) C(42) 1.373(2) . . yes
O(3) C(45) 1.421(2) . . yes
O(4) C(49) 1.368(2) . . yes
O(4) C(52) 1.422(2) . . yes
C(1) C(2) 1.386(2) . . yes
C(1) C(10) 1.433(3) . . yes
C(1) C(11) 1.503(2) . . yes
C(2) C(3) 1.425(2) . . yes
C(2) C(21) 1.475(3) . . yes
C(3) C(4) 1.353(3) . . yes
C(4) C(5) 1.410(2) . . yes
C(5) C(6) 1.416(3) . . yes
C(5) C(10) 1.420(2) . . yes
C(6) C(7) 1.357(2) . . yes
C(7) C(8) 1.400(3) . . yes
C(8) C(9) 1.367(3) . . yes
C(9) C(10) 1.415(2) . . yes
C(11) C(12) 1.385(2) . . yes
C(11) C(20) 1.430(2) . . yes
C(12) C(13) 1.423(2) . . yes
C(12) C(37) 1.477(2) . . yes
C(13) C(14) 1.357(2) . . yes
C(14) C(15) 1.418(2) . . yes
C(15) C(16) 1.417(2) . . yes
C(15) C(20) 1.424(2) . . yes
C(16) C(17) 1.362(2) . . yes
C(17) C(18) 1.403(2) . . yes
C(18) C(19) 1.367(2) . . yes
C(19) C(20) 1.419(2) . . yes
C(21) C(22) 1.349(2) . . yes
C(22) C(23) 1.488(3) . . yes
C(22) C(30) 1.492(2) . . yes
C(23) C(24) 1.395(2) . . yes
C(23) C(28) 1.398(2) . . yes
C(24) C(25) 1.389(3) . . yes
C(25) C(26) 1.380(2) . . yes
C(26) C(27) 1.393(2) . . yes
C(27) C(28) 1.376(3) . . yes
C(30) C(31) 1.388(2) . . yes
C(30) C(35) 1.397(2) . . yes
C(31) C(32) 1.389(2) . . yes
C(32) C(33) 1.383(2) . . yes
C(33) C(34) 1.389(2) . . yes
C(34) C(35) 1.381(2) . . yes
C(37) C(38) 1.349(2) . . yes
C(38) C(39) 1.490(2) . . yes
C(38) C(46) 1.487(3) . . yes
C(39) C(40) 1.389(2) . . yes
C(39) C(44) 1.399(2) . . yes
C(40) C(41) 1.390(2) . . yes
C(41) C(42) 1.382(2) . . yes
C(42) C(43) 1.389(2) . . yes
C(43) C(44) 1.379(2) . . yes
C(46) C(47) 1.392(2) . . yes
C(46) C(51) 1.397(2) . . yes
C(47) C(48) 1.389(3) . . yes
C(48) C(49) 1.386(2) . . yes
C(49) C(50) 1.386(2) . . yes
C(50) C(51) 1.379(3) . . yes
C(53) C(54) 1.373(3) . . yes
C(53) C(58) 1.385(3) . . yes
C(54) C(55) 1.374(3) . . yes
C(55) C(56) 1.382(2) . . yes
C(56) C(57) 1.367(3) . . yes
C(57) C(58) 1.373(3) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(26) O(1) C(29) 117.8(1) . . . yes
C(33) O(2) C(36) 117.1(1) . . . yes
C(42) O(3) C(45) 117.6(1) . . . yes
C(49) O(4) C(52) 117.7(1) . . . yes
C(2) C(1) C(10) 120.3(1) . . . yes
C(2) C(1) C(11) 119.8(1) . . . yes
C(10) C(1) C(11) 119.9(1) . . . yes
C(1) C(2) C(3) 118.8(1) . . . yes
C(1) C(2) C(21) 121.9(1) . . . yes
C(3) C(2) C(21) 119.0(1) . . . yes
C(2) C(3) C(4) 121.6(1) . . . yes
C(3) C(4) C(5) 121.1(1) . . . yes
C(4) C(5) C(6) 121.9(1) . . . yes
C(4) C(5) C(10) 118.9(1) . . . yes
C(6) C(5) C(10) 119.2(1) . . . yes
C(5) C(6) C(7) 121.1(1) . . . yes
C(6) C(7) C(8) 119.9(1) . . . yes
C(7) C(8) C(9) 120.8(2) . . . yes
C(8) C(9) C(10) 120.9(1) . . . yes
C(1) C(10) C(5) 119.3(1) . . . yes
C(1) C(10) C(9) 122.6(1) . . . yes
C(5) C(10) C(9) 118.1(1) . . . yes
C(1) C(11) C(12) 119.9(1) . . . yes
C(1) C(11) C(20) 119.7(1) . . . yes
C(12) C(11) C(20) 120.3(1) . . . yes
C(11) C(12) C(13) 119.0(1) . . . yes
C(11) C(12) C(37) 121.1(1) . . . yes
C(13) C(12) C(37) 119.7(1) . . . yes
C(12) C(13) C(14) 121.7(1) . . . yes
C(13) C(14) C(15) 120.8(1) . . . yes
C(14) C(15) C(16) 122.1(1) . . . yes
C(14) C(15) C(20) 118.6(1) . . . yes
C(16) C(15) C(20) 119.3(1) . . . yes
C(15) C(16) C(17) 120.9(1) . . . yes
C(16) C(17) C(18) 120.1(1) . . . yes
C(17) C(18) C(19) 120.7(1) . . . yes
C(18) C(19) C(20) 120.9(1) . . . yes
C(11) C(20) C(15) 119.4(1) . . . yes
C(11) C(20) C(19) 122.6(1) . . . yes
C(15) C(20) C(19) 118.0(1) . . . yes
C(2) C(21) C(22) 127.2(1) . . . yes
C(21) C(22) C(23) 121.0(1) . . . yes
C(21) C(22) C(30) 122.5(1) . . . yes
C(23) C(22) C(30) 116.5(1) . . . yes
C(22) C(23) C(24) 121.1(1) . . . yes
C(22) C(23) C(28) 121.7(1) . . . yes
C(24) C(23) C(28) 117.2(1) . . . yes
C(23) C(24) C(25) 121.6(1) . . . yes
C(24) C(25) C(26) 119.9(1) . . . yes
O(1) C(26) C(25) 124.7(1) . . . yes
O(1) C(26) C(27) 115.8(1) . . . yes
C(25) C(26) C(27) 119.6(1) . . . yes
C(26) C(27) C(28) 120.0(1) . . . yes
C(23) C(28) C(27) 121.7(1) . . . yes
C(22) C(30) C(31) 120.4(1) . . . yes
C(22) C(30) C(35) 122.0(1) . . . yes
C(31) C(30) C(35) 117.5(1) . . . yes
C(30) C(31) C(32) 121.9(1) . . . yes
C(31) C(32) C(33) 119.4(1) . . . yes
O(2) C(33) C(32) 124.2(1) . . . yes
O(2) C(33) C(34) 115.9(1) . . . yes
C(32) C(33) C(34) 120.0(1) . . . yes
C(33) C(34) C(35) 119.9(1) . . . yes
C(30) C(35) C(34) 121.4(1) . . . yes
C(12) C(37) C(38) 127.9(1) . . . yes
C(37) C(38) C(39) 119.8(1) . . . yes
C(37) C(38) C(46) 123.9(1) . . . yes
C(39) C(38) C(46) 116.2(1) . . . yes
C(38) C(39) C(40) 120.9(1) . . . yes
C(38) C(39) C(44) 122.0(1) . . . yes
C(40) C(39) C(44) 117.0(1) . . . yes
C(39) C(40) C(41) 122.0(1) . . . yes
C(40) C(41) C(42) 119.5(1) . . . yes
O(3) C(42) C(41) 124.3(1) . . . yes
O(3) C(42) C(43) 115.8(1) . . . yes
C(41) C(42) C(43) 119.8(1) . . . yes
C(42) C(43) C(44) 119.8(1) . . . yes
C(39) C(44) C(43) 121.8(1) . . . yes
C(38) C(46) C(47) 122.2(1) . . . yes
C(38) C(46) C(51) 120.4(1) . . . yes
C(47) C(46) C(51) 117.4(1) . . . yes
C(46) C(47) C(48) 121.6(1) . . . yes
C(47) C(48) C(49) 119.7(1) . . . yes
O(4) C(49) C(48) 124.5(1) . . . yes
O(4) C(49) C(50) 115.8(1) . . . yes
C(48) C(49) C(50) 119.6(1) . . . yes
C(49) C(50) C(51) 120.2(1) . . . yes
C(46) C(51) C(50) 121.5(1) . . . yes
C(54) C(53) C(58) 119.7(2) . . . yes
C(53) C(54) C(55) 120.2(2) . . . yes
C(54) C(55) C(56) 119.8(2) . . . yes
C(55) C(56) C(57) 120.2(2) . . . yes
C(56) C(57) C(58) 120.1(2) . . . yes
C(53) C(58) C(57) 120.0(2) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(9) 3.183(2) . 4_655 ?
O(1) C(8) 3.261(2) . 4_655 ?
O(1) C(4) 3.280(2) . 1_655 ?
O(2) C(29) 3.336(2) . 3_767 ?
O(2) C(34) 3.484(2) . 3_667 ?
O(3) C(18) 3.389(2) . 2_656 ?
O(3) C(43) 3.468(2) . 3_666 ?
O(4) C(41) 3.225(3) . 1_655 ?
O(4) C(40) 3.484(4) . 1_655 ?
C(4) C(40) 3.445(2) . 4_555 ?
C(4) C(26) 3.543(3) . 1_455 ?
C(4) C(52) 3.585(2) . 1_455 ?
C(5) C(40) 3.530(2) . 4_555 ?
C(5) C(41) 3.536(2) . 4_555 ?
C(5) C(52) 3.576(2) . 1_455 ?
C(8) C(26) 3.591(2) . 4_454 ?
C(16) C(55) 3.506(2) . 2_746 ?
C(16) C(56) 3.509(2) . 2_746 ?
C(17) C(36) 3.599(4) . 2_646 ?
C(19) C(51) 3.591(2) . 4_555 ?
C(25) C(56) 3.561(2) . . ?
C(29) C(34) 3.582(4) . 1_655 ?
C(40) C(52) 3.527(3) . 1_455 ?
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
data__040121r
_database_code_depnum_ccdc_archive 'CCDC 270836'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C48 H30 O2 '
_chemical_formula_moiety         'C48 H30 O2 '
_chemical_formula_weight         638.76
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a                   11.977(3)
_cell_length_b                   24.465(6)
_cell_length_c                   12.250(4)
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 110.328(2)
_cell_angle_gamma                90.000(2)
_cell_volume                     3365.8(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5631
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    293.1
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_T_max  0.998
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            25563
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 3.2594
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 3.2594
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             25127
_reflns_number_gt                2329
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1640
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         7457
_refine_ls_number_parameters     451
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0085
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O -1.2384(2) -0.01931(9) -0.5595(2) 0.0670(7) Uani 1.00 d . . .
O(2) O -0.5868(2) -0.04276(9) -0.1071(2) 0.0654(7) Uani 1.00 d . . .
C(1) C -1.0466(2) -0.2231(1) -0.2225(3) 0.0483(9) Uani 1.00 d . . .
C(2) C -1.1052(3) -0.1935(1) -0.3217(3) 0.0536(10) Uani 1.00 d . . .
C(3) C -1.1268(3) -0.2181(1) -0.4321(3) 0.062(1) Uani 1.00 d . . .
C(4) C -1.0903(3) -0.2698(1) -0.4419(3) 0.065(1) Uani 1.00 d . . .
C(5) C -1.0328(3) -0.3018(1) -0.3427(3) 0.056(1) Uani 1.00 d . . .
C(6) C -0.9957(3) -0.3559(2) -0.3504(3) 0.069(1) Uani 1.00 d . . .
C(7) C -0.9368(3) -0.3858(1) -0.2537(4) 0.072(1) Uani 1.00 d . . .
C(8) C -0.9118(3) -0.3619(1) -0.1440(3) 0.066(1) Uani 1.00 d . . .
C(9) C -0.9473(3) -0.3097(1) -0.1325(3) 0.062(1) Uani 1.00 d . . .
C(10) C -1.0086(3) -0.2785(1) -0.2307(3) 0.0501(9) Uani 1.00 d . . .
C(11) C -1.0142(3) -0.1977(1) -0.1054(3) 0.0484(9) Uani 1.00 d . . .
C(12) C -0.9072(3) -0.1697(1) -0.0608(3) 0.0520(9) Uani 1.00 d . . .
C(13) C -0.8707(3) -0.1483(1) 0.0543(3) 0.064(1) Uani 1.00 d . . .
C(14) C -0.9403(4) -0.1536(1) 0.1199(3) 0.081(1) Uani 1.00 d . . .
C(15) C -1.0523(4) -0.1786(1) 0.0766(3) 0.072(1) Uani 1.00 d . . .
C(16) C -1.1314(5) -0.1812(2) 0.1399(4) 0.103(2) Uani 1.00 d . . .
C(17) C -1.2423(5) -0.2037(2) 0.0906(5) 0.122(2) Uani 1.00 d . . .
C(18) C -1.2802(4) -0.2255(2) -0.0215(5) 0.111(2) Uani 1.00 d . . .
C(19) C -1.2064(3) -0.2252(2) -0.0862(4) 0.081(1) Uani 1.00 d . . .
C(20) C -1.0921(3) -0.2012(1) -0.0396(3) 0.060(1) Uani 1.00 d . . .
C(21) C -1.1503(3) -0.1382(1) -0.3116(3) 0.0563(10) Uani 1.00 d . . .
C(22) C -1.1498(3) -0.0927(1) -0.3736(3) 0.0505(9) Uani 1.00 d . . .
C(23) C -1.2127(3) -0.0428(1) -0.3607(3) 0.0534(9) Uani 1.00 d . . .
C(24) C -1.2295(3) -0.0265(1) -0.2588(3) 0.064(1) Uani 1.00 d . . .
C(25) C -1.2906(4) 0.0204(2) -0.2527(3) 0.080(1) Uani 1.00 d . . .
C(26) C -1.3369(4) 0.0523(2) -0.3503(4) 0.087(1) Uani 1.00 d . . .
C(27) C -1.3217(3) 0.0381(2) -0.4536(3) 0.075(1) Uani 1.00 d . . .
C(28) C -1.2564(3) -0.0086(1) -0.4550(3) 0.059(1) Uani 1.00 d . . .
C(29) C -1.1382(3) -0.0501(1) -0.5515(3) 0.0554(10) Uani 1.00 d . . .
C(30) C -1.0898(3) -0.0410(1) -0.6359(3) 0.065(1) Uani 1.00 d . . .
C(31) C -0.9880(4) -0.0691(2) -0.6291(3) 0.073(1) Uani 1.00 d . . .
C(32) C -0.9348(3) -0.1048(2) -0.5384(3) 0.067(1) Uani 1.00 d . . .
C(33) C -0.9857(3) -0.1134(1) -0.4550(3) 0.058(1) Uani 1.00 d . . .
C(34) C -1.0914(3) -0.0867(1) -0.4604(3) 0.0502(9) Uani 1.00 d . . .
C(35) C -0.8279(3) -0.1650(1) -0.1294(3) 0.0508(9) Uani 1.00 d . . .
C(36) C -0.7706(3) -0.1212(1) -0.1479(2) 0.0480(9) Uani 1.00 d . . .
C(37) C -0.6797(3) -0.1256(1) -0.2038(3) 0.0500(9) Uani 1.00 d . . .
C(38) C -0.6743(3) -0.1676(1) -0.2780(3) 0.065(1) Uani 1.00 d . . .
C(39) C -0.5825(3) -0.1713(2) -0.3219(3) 0.074(1) Uani 1.00 d . . .
C(40) C -0.4953(3) -0.1321(2) -0.2947(3) 0.075(1) Uani 1.00 d . . .
C(41) C -0.4969(3) -0.0895(2) -0.2226(3) 0.066(1) Uani 1.00 d . . .
C(42) C -0.5901(3) -0.0870(1) -0.1800(3) 0.0533(9) Uani 1.00 d . . .
C(43) C -0.6916(3) -0.0277(1) -0.0929(2) 0.0521(9) Uani 1.00 d . . .
C(44) C -0.6977(3) 0.0256(1) -0.0579(3) 0.059(1) Uani 1.00 d . . .
C(45) C -0.8023(3) 0.0437(1) -0.0488(3) 0.063(1) Uani 1.00 d . . .
C(46) C -0.9004(3) 0.0102(1) -0.0756(3) 0.061(1) Uani 1.00 d . . .
C(47) C -0.8918(3) -0.0434(1) -0.1073(3) 0.0542(9) Uani 1.00 d . . .
C(48) C -0.7854(3) -0.0645(1) -0.1134(2) 0.0472(9) Uani 1.00 d . . .
H(1) H -1.1703 -0.1969 -0.5023 0.0726 Uiso 1.00 calc . . .
H(2) H -1.1038 -0.2856 -0.5195 0.0781 Uiso 1.00 calc . . .
H(3) H -1.0131 -0.3722 -0.4278 0.0815 Uiso 1.00 calc . . .
H(4) H -0.9146 -0.4234 -0.2604 0.0859 Uiso 1.00 calc . . .
H(5) H -0.8669 -0.3830 -0.0750 0.0769 Uiso 1.00 calc . . .
H(6) H -0.9305 -0.2939 -0.0541 0.0724 Uiso 1.00 calc . . .
H(7) H -0.7923 -0.1293 0.0845 0.0752 Uiso 1.00 calc . . .
H(8) H -0.9080 -0.1402 0.2014 0.0936 Uiso 1.00 calc . . .
H(9) H -1.1052 -0.1679 0.2215 0.1217 Uiso 1.00 calc . . .
H(10) H -1.2958 -0.2041 0.1335 0.1328 Uiso 1.00 calc . . .
H(11) H -1.3618 -0.2408 -0.0556 0.1357 Uiso 1.00 calc . . .
H(12) H -1.2328 -0.2416 -0.1652 0.1028 Uiso 1.00 calc . . .
H(13) H -1.1854 -0.1339 -0.2498 0.0695 Uiso 1.00 calc . . .
H(14) H -1.1971 -0.0500 -0.1894 0.0777 Uiso 1.00 calc . . .
H(15) H -1.2981 0.0320 -0.1782 0.0930 Uiso 1.00 calc . . .
H(16) H -1.3826 0.0848 -0.3478 0.1006 Uiso 1.00 calc . . .
H(17) H -1.3562 0.0606 -0.5244 0.0895 Uiso 1.00 calc . . .
H(18) H -1.1263 -0.0157 -0.7004 0.0777 Uiso 1.00 calc . . .
H(19) H -0.9518 -0.0632 -0.6887 0.0871 Uiso 1.00 calc . . .
H(20) H -0.8618 -0.1243 -0.5341 0.0798 Uiso 1.00 calc . . .
H(21) H -0.9476 -0.1383 -0.3905 0.0709 Uiso 1.00 calc . . .
H(22) H -0.8151 -0.1988 -0.1661 0.0611 Uiso 1.00 calc . . .
H(23) H -0.7374 -0.1955 -0.2998 0.0775 Uiso 1.00 calc . . .
H(24) H -0.5801 -0.2015 -0.3736 0.0837 Uiso 1.00 calc . . .
H(25) H -0.4300 -0.1354 -0.3246 0.0874 Uiso 1.00 calc . . .
H(26) H -0.4354 -0.0615 -0.2034 0.0770 Uiso 1.00 calc . . .
H(27) H -0.6275 0.0499 -0.0379 0.0709 Uiso 1.00 calc . . .
H(28) H -0.8087 0.0816 -0.0255 0.0715 Uiso 1.00 calc . . .
H(29) H -0.9749 0.0239 -0.0710 0.0745 Uiso 1.00 calc . . .
H(30) H -0.9626 -0.0671 -0.1273 0.0636 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.073(2) 0.064(2) 0.059(1) 0.009(1) 0.015(1) 0.010(1)
O(2) 0.053(1) 0.067(2) 0.079(2) -0.010(1) 0.026(1) -0.013(1)
C(1) 0.040(2) 0.044(2) 0.061(2) -0.006(1) 0.017(1) 0.006(2)
C(2) 0.049(2) 0.048(2) 0.062(2) -0.002(2) 0.017(2) 0.006(2)
C(3) 0.060(2) 0.056(2) 0.057(2) -0.005(2) 0.002(2) 0.004(2)
C(4) 0.062(2) 0.065(2) 0.059(2) -0.008(2) 0.009(2) -0.005(2)
C(5) 0.049(2) 0.050(2) 0.066(2) -0.006(2) 0.015(2) -0.003(2)
C(6) 0.068(2) 0.057(2) 0.082(2) -0.003(2) 0.025(2) -0.012(2)
C(7) 0.071(2) 0.046(2) 0.102(3) 0.005(2) 0.031(2) -0.005(2)
C(8) 0.063(2) 0.052(2) 0.080(2) 0.009(2) 0.020(2) 0.011(2)
C(9) 0.063(2) 0.049(2) 0.073(2) 0.006(2) 0.022(2) 0.008(2)
C(10) 0.044(2) 0.039(2) 0.068(2) -0.007(1) 0.019(2) 0.005(2)
C(11) 0.053(2) 0.040(2) 0.057(2) 0.007(1) 0.025(2) 0.009(1)
C(12) 0.064(2) 0.041(2) 0.058(2) 0.001(2) 0.029(2) 0.003(1)
C(13) 0.091(3) 0.051(2) 0.059(2) -0.005(2) 0.036(2) -0.003(2)
C(14) 0.133(3) 0.051(2) 0.079(2) 0.007(2) 0.061(2) 0.000(2)
C(15) 0.107(3) 0.049(2) 0.085(2) 0.018(2) 0.064(2) 0.014(2)
C(16) 0.163(4) 0.061(3) 0.134(3) 0.028(3) 0.115(3) 0.026(2)
C(17) 0.142(3) 0.089(3) 0.194(4) 0.048(3) 0.133(3) 0.060(3)
C(18) 0.084(3) 0.113(4) 0.163(4) 0.022(3) 0.079(3) 0.058(3)
C(19) 0.061(2) 0.081(3) 0.112(3) 0.006(2) 0.043(2) 0.035(2)
C(20) 0.064(2) 0.047(2) 0.081(2) 0.011(2) 0.039(2) 0.023(2)
C(21) 0.054(2) 0.054(2) 0.061(2) 0.005(2) 0.020(2) 0.007(2)
C(22) 0.050(2) 0.048(2) 0.053(2) 0.002(2) 0.017(1) 0.006(2)
C(23) 0.055(2) 0.050(2) 0.058(2) 0.007(2) 0.023(2) 0.012(2)
C(24) 0.069(2) 0.060(2) 0.072(2) 0.000(2) 0.036(2) 0.007(2)
C(25) 0.096(3) 0.066(3) 0.098(3) 0.007(2) 0.058(2) 0.006(2)
C(26) 0.095(3) 0.065(3) 0.123(3) 0.025(2) 0.065(2) 0.012(2)
C(27) 0.067(2) 0.067(2) 0.093(3) 0.021(2) 0.031(2) 0.022(2)
C(28) 0.056(2) 0.060(2) 0.062(2) 0.001(2) 0.021(2) 0.006(2)
C(29) 0.056(2) 0.058(2) 0.047(2) 0.002(2) 0.011(2) 0.001(2)
C(30) 0.083(2) 0.062(2) 0.051(2) -0.004(2) 0.024(2) 0.004(2)
C(31) 0.098(3) 0.069(3) 0.061(2) -0.012(2) 0.038(2) -0.004(2)
C(32) 0.068(2) 0.072(3) 0.070(2) -0.001(2) 0.034(2) -0.003(2)
C(33) 0.058(2) 0.053(2) 0.061(2) -0.001(2) 0.019(2) 0.005(2)
C(34) 0.051(2) 0.052(2) 0.044(2) -0.004(2) 0.013(1) 0.000(1)
C(35) 0.052(2) 0.053(2) 0.053(2) -0.003(2) 0.025(2) -0.003(2)
C(36) 0.043(2) 0.051(2) 0.050(2) -0.001(1) 0.016(1) 0.000(1)
C(37) 0.043(2) 0.052(2) 0.057(2) 0.000(2) 0.020(1) 0.003(2)
C(38) 0.065(2) 0.059(2) 0.079(2) -0.009(2) 0.035(2) -0.013(2)
C(39) 0.072(2) 0.070(3) 0.092(3) -0.002(2) 0.044(2) -0.016(2)
C(40) 0.066(2) 0.085(3) 0.089(3) 0.001(2) 0.046(2) -0.004(2)
C(41) 0.052(2) 0.078(3) 0.077(2) -0.016(2) 0.031(2) -0.007(2)
C(42) 0.053(2) 0.054(2) 0.056(2) 0.000(2) 0.023(2) -0.003(2)
C(43) 0.052(2) 0.058(2) 0.049(2) -0.005(2) 0.021(2) -0.010(2)
C(44) 0.067(2) 0.058(2) 0.054(2) -0.008(2) 0.024(2) -0.002(2)
C(45) 0.090(3) 0.050(2) 0.054(2) 0.002(2) 0.032(2) 0.005(2)
C(46) 0.073(2) 0.055(2) 0.062(2) 0.012(2) 0.034(2) 0.008(2)
C(47) 0.059(2) 0.054(2) 0.053(2) 0.000(2) 0.025(2) 0.005(2)
C(48) 0.051(2) 0.045(2) 0.048(2) 0.002(1) 0.021(1) 0.002(1)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(28) 1.391(5) . . yes
O(1) C(29) 1.394(6) . . yes
O(2) C(42) 1.396(5) . . yes
O(2) C(43) 1.377(5) . . yes
C(1) C(2) 1.384(6) . . yes
C(1) C(10) 1.447(6) . . yes
C(1) C(11) 1.487(6) . . yes
C(2) C(3) 1.415(7) . . yes
C(2) C(21) 1.468(6) . . yes
C(3) C(4) 1.361(7) . . yes
C(4) C(5) 1.411(7) . . yes
C(5) C(6) 1.408(7) . . yes
C(5) C(10) 1.413(6) . . yes
C(6) C(7) 1.360(7) . . yes
C(7) C(8) 1.398(7) . . yes
C(8) C(9) 1.371(7) . . yes
C(9) C(10) 1.398(6) . . yes
C(11) C(12) 1.386(6) . . yes
C(11) C(20) 1.433(6) . . yes
C(12) C(13) 1.424(6) . . yes
C(12) C(35) 1.474(6) . . yes
C(13) C(14) 1.350(7) . . yes
C(14) C(15) 1.401(8) . . yes
C(15) C(16) 1.423(8) . . yes
C(15) C(20) 1.442(7) . . yes
C(16) C(17) 1.36(1) . . yes
C(17) C(18) 1.39(1) . . yes
C(18) C(19) 1.375(9) . . yes
C(19) C(20) 1.411(7) . . yes
C(21) C(22) 1.355(6) . . yes
C(22) C(23) 1.475(6) . . yes
C(22) C(34) 1.472(6) . . yes
C(23) C(24) 1.387(6) . . yes
C(23) C(28) 1.376(6) . . yes
C(24) C(25) 1.377(7) . . yes
C(25) C(26) 1.373(8) . . yes
C(26) C(27) 1.381(8) . . yes
C(27) C(28) 1.388(7) . . yes
C(29) C(30) 1.374(7) . . yes
C(29) C(34) 1.384(6) . . yes
C(30) C(31) 1.373(7) . . yes
C(31) C(32) 1.380(7) . . yes
C(32) C(33) 1.378(6) . . yes
C(33) C(34) 1.401(6) . . yes
C(35) C(36) 1.338(6) . . yes
C(36) C(37) 1.477(6) . . yes
C(36) C(48) 1.481(6) . . yes
C(37) C(38) 1.389(6) . . yes
C(37) C(42) 1.382(6) . . yes
C(38) C(39) 1.386(7) . . yes
C(39) C(40) 1.365(7) . . yes
C(40) C(41) 1.372(7) . . yes
C(41) C(42) 1.393(6) . . yes
C(43) C(44) 1.384(6) . . yes
C(43) C(48) 1.390(6) . . yes
C(44) C(45) 1.372(7) . . yes
C(45) C(46) 1.377(7) . . yes
C(46) C(47) 1.383(6) . . yes
C(47) C(48) 1.402(6) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(28) O(1) C(29) 116.3(4) . . . yes
C(42) O(2) C(43) 117.5(4) . . . yes
C(2) C(1) C(10) 120.2(4) . . . yes
C(2) C(1) C(11) 120.8(4) . . . yes
C(10) C(1) C(11) 119.0(4) . . . yes
C(1) C(2) C(3) 118.8(4) . . . yes
C(1) C(2) C(21) 119.8(4) . . . yes
C(3) C(2) C(21) 121.3(4) . . . yes
C(2) C(3) C(4) 122.1(5) . . . yes
C(3) C(4) C(5) 120.7(5) . . . yes
C(4) C(5) C(6) 122.2(5) . . . yes
C(4) C(5) C(10) 119.0(5) . . . yes
C(6) C(5) C(10) 118.7(5) . . . yes
C(5) C(6) C(7) 121.5(5) . . . yes
C(6) C(7) C(8) 119.5(5) . . . yes
C(7) C(8) C(9) 120.6(5) . . . yes
C(8) C(9) C(10) 120.8(5) . . . yes
C(1) C(10) C(5) 119.2(4) . . . yes
C(1) C(10) C(9) 121.8(5) . . . yes
C(5) C(10) C(9) 118.9(5) . . . yes
C(1) C(11) C(12) 118.9(4) . . . yes
C(1) C(11) C(20) 120.9(4) . . . yes
C(12) C(11) C(20) 120.2(4) . . . yes
C(11) C(12) C(13) 119.7(4) . . . yes
C(11) C(12) C(35) 120.2(4) . . . yes
C(13) C(12) C(35) 119.9(4) . . . yes
C(12) C(13) C(14) 120.9(5) . . . yes
C(13) C(14) C(15) 121.6(5) . . . yes
C(14) C(15) C(16) 123.3(6) . . . yes
C(14) C(15) C(20) 119.2(5) . . . yes
C(16) C(15) C(20) 117.5(6) . . . yes
C(15) C(16) C(17) 120.5(7) . . . yes
C(16) C(17) C(18) 122.0(7) . . . yes
C(17) C(18) C(19) 120.1(7) . . . yes
C(18) C(19) C(20) 120.1(7) . . . yes
C(11) C(20) C(15) 118.2(5) . . . yes
C(11) C(20) C(19) 121.8(5) . . . yes
C(15) C(20) C(19) 119.9(5) . . . yes
C(2) C(21) C(22) 129.4(4) . . . yes
C(21) C(22) C(23) 121.5(4) . . . yes
C(21) C(22) C(34) 125.7(4) . . . yes
C(23) C(22) C(34) 112.9(4) . . . yes
C(22) C(23) C(24) 124.8(4) . . . yes
C(22) C(23) C(28) 117.9(4) . . . yes
C(24) C(23) C(28) 117.2(5) . . . yes
C(23) C(24) C(25) 121.9(5) . . . yes
C(24) C(25) C(26) 119.2(5) . . . yes
C(25) C(26) C(27) 121.1(5) . . . yes
C(26) C(27) C(28) 118.1(5) . . . yes
O(1) C(28) C(23) 121.7(5) . . . yes
O(1) C(28) C(27) 115.9(5) . . . yes
C(23) C(28) C(27) 122.4(5) . . . yes
O(1) C(29) C(30) 115.9(5) . . . yes
O(1) C(29) C(34) 120.5(4) . . . yes
C(30) C(29) C(34) 123.6(5) . . . yes
C(29) C(30) C(31) 117.9(5) . . . yes
C(30) C(31) C(32) 121.3(5) . . . yes
C(31) C(32) C(33) 119.5(5) . . . yes
C(32) C(33) C(34) 121.2(4) . . . yes
C(22) C(34) C(29) 118.7(4) . . . yes
C(22) C(34) C(33) 124.7(4) . . . yes
C(29) C(34) C(33) 116.5(4) . . . yes
C(12) C(35) C(36) 128.7(4) . . . yes
C(35) C(36) C(37) 121.3(4) . . . yes
C(35) C(36) C(48) 126.0(4) . . . yes
C(37) C(36) C(48) 112.7(4) . . . yes
C(36) C(37) C(38) 124.7(4) . . . yes
C(36) C(37) C(42) 119.6(4) . . . yes
C(38) C(37) C(42) 115.7(4) . . . yes
C(37) C(38) C(39) 121.7(5) . . . yes
C(38) C(39) C(40) 120.4(5) . . . yes
C(39) C(40) C(41) 120.5(5) . . . yes
C(40) C(41) C(42) 117.9(5) . . . yes
O(2) C(42) C(37) 121.1(4) . . . yes
O(2) C(42) C(41) 115.1(4) . . . yes
C(37) C(42) C(41) 123.8(5) . . . yes
O(2) C(43) C(44) 116.0(4) . . . yes
O(2) C(43) C(48) 121.3(4) . . . yes
C(44) C(43) C(48) 122.7(4) . . . yes
C(43) C(44) C(45) 118.2(5) . . . yes
C(44) C(45) C(46) 121.5(5) . . . yes
C(45) C(46) C(47) 119.5(5) . . . yes
C(46) C(47) C(48) 121.0(4) . . . yes
C(36) C(48) C(43) 119.3(4) . . . yes
C(36) C(48) C(47) 123.7(4) . . . yes
C(43) C(48) C(47) 116.8(4) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(8) 3.511(6) . 4_444 ?
O(1) C(7) 3.579(7) . 4_444 ?
O(2) C(44) 3.322(6) . 3_455 ?
O(2) O(2) 3.430(7) . 3_455 ?
C(4) C(35) 3.366(7) . 4_444 ?
C(16) C(45) 3.547(7) . 3_355 ?
C(17) C(38) 3.501(9) . 4_445 ?
C(17) C(39) 3.572(9) . 4_445 ?
C(27) C(32) 3.512(8) . 3_354 ?
C(27) C(31) 3.573(8) . 3_354 ?
C(28) C(31) 3.343(8) . 3_354 ?
C(30) C(46) 3.571(7) . 3_354 ?
C(46) C(46) 3.528(10) . 3_355 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
data__040319r
_database_code_depnum_ccdc_archive 'CCDC 270837'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C52 H42 Cl12 O4 Sb2 '
_chemical_formula_moiety         ?
_chemical_formula_weight         1399.84
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
_cell_length_a                   18.425(7)
_cell_length_b                   34.50(1)
_cell_length_c                   10.674(4)
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 115.457(3)
_cell_angle_gamma                90.000(2)
_cell_volume                     6125.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6769
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    293.1
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.993
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            25805
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 0.9841
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             7050
_reflns_number_gt                1874
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1598
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         7041
_refine_ls_number_parameters     322
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0213
_refine_diff_density_max         2.35
_refine_diff_density_min         -2.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Sb Sb -0.587 1.546
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb(1) Sb 1.0000 0.29407(2) 0.0000 0.0551(2) Uani 1.00 d S . .
Sb(2) Sb 0.81166(7) 0.0000 0.21359(9) 0.1095(3) Uani 1.00 d S . .
Cl(1) Cl 1.0000 0.36163(8) 0.0000 0.099(1) Uani 1.00 d S . .
Cl(2) Cl 1.0000 0.22533(8) 0.0000 0.0916(9) Uani 1.00 d S . .
Cl(3) Cl 1.1184(1) 0.29190(8) 0.2079(2) 0.0992(7) Uani 1.00 d . . .
Cl(4) Cl 0.9224(1) 0.29314(6) 0.1280(2) 0.0699(5) Uani 1.00 d . . .
Cl(5) Cl 0.8838(8) 0.0000 0.4496(6) 0.401(5) Uani 1.00 d S . .
Cl(6) Cl 0.7437(3) 0.0000 -0.0255(4) 0.163(2) Uani 1.00 d S . .
Cl(7) Cl 0.7286(2) 0.04765(8) 0.2351(4) 0.225(1) Uani 1.00 d . . .
Cl(8) Cl 0.8932(2) 0.0493(1) 0.1973(4) 0.187(2) Uani 1.00 d . . .
O(1) O 0.4154(4) 0.4070(2) 0.8392(6) 0.134(3) Uani 1.00 d . . .
O(2) O 0.2259(3) 0.3596(2) -0.1373(5) 0.093(2) Uani 1.00 d . . .
C(1) C 0.4567(3) 0.2089(2) 0.4860(5) 0.042(1) Uani 1.00 d . . .
C(2) C 0.4133(4) 0.2421(2) 0.4410(6) 0.047(2) Uani 1.00 d . . .
C(3) C 0.3297(4) 0.2427(2) 0.3967(6) 0.053(2) Uani 1.00 d . . .
C(4) C 0.2903(4) 0.2098(2) 0.4039(6) 0.058(2) Uani 1.00 d . . .
C(5) C 0.3328(4) 0.1767(2) 0.4629(6) 0.051(2) Uani 1.00 d . . .
C(6) C 0.2929(4) 0.1440(2) 0.4836(7) 0.072(2) Uani 1.00 d . . .
C(7) C 0.3349(5) 0.1122(2) 0.5550(8) 0.078(2) Uani 1.00 d . . .
C(8) C 0.4200(5) 0.1121(2) 0.6149(7) 0.072(2) Uani 1.00 d . . .
C(9) C 0.4592(4) 0.1431(2) 0.5917(6) 0.057(2) Uani 1.00 d . . .
C(10) C 0.4180(3) 0.1758(2) 0.5122(6) 0.046(2) Uani 1.00 d . . .
C(11) C 0.4586(4) 0.2788(2) 0.4378(6) 0.054(2) Uani 1.00 d . . .
C(12) C 0.4104(3) 0.3150(2) 0.4078(6) 0.047(2) Uani 1.00 d . . .
C(13) C 0.4136(4) 0.3391(2) 0.5188(6) 0.055(2) Uani 1.00 d . . .
C(14) C 0.4216(4) 0.3236(2) 0.6474(7) 0.069(2) Uani 1.00 d . . .
C(15) C 0.4222(4) 0.3478(3) 0.7503(7) 0.084(3) Uani 1.00 d . . .
C(16) C 0.4168(5) 0.3872(3) 0.7320(8) 0.090(3) Uani 1.00 d . . .
C(17) C 0.4116(4) 0.4034(2) 0.6118(8) 0.076(2) Uani 1.00 d . . .
C(18) C 0.4107(4) 0.3798(2) 0.5074(7) 0.061(2) Uani 1.00 d . . .
C(19) C 0.4004(9) 0.4452(4) 0.827(1) 0.197(6) Uani 1.00 d . . .
C(20) C 0.3618(3) 0.3258(2) 0.2690(6) 0.048(2) Uani 1.00 d . . .
C(21) C 0.3700(4) 0.3094(2) 0.1522(7) 0.068(2) Uani 1.00 d . . .
C(22) C 0.3229(4) 0.3204(3) 0.0213(7) 0.080(3) Uani 1.00 d . . .
C(23) C 0.2630(4) 0.3486(2) -0.0052(7) 0.066(2) Uani 1.00 d . . .
C(24) C 0.2487(4) 0.3627(2) 0.1018(7) 0.061(2) Uani 1.00 d . . .
C(25) C 0.2951(4) 0.3514(2) 0.2355(6) 0.055(2) Uani 1.00 d . . .
C(26) C 0.1670(5) 0.3932(3) -0.1772(8) 0.117(3) Uani 1.00 d . . .
H(1) H 0.2997 0.2667 0.3587 0.0607 Uiso 1.00 calc . . .
H(2) H 0.2316 0.2102 0.3635 0.0605 Uiso 1.00 calc . . .
H(3) H 0.2344 0.1431 0.4478 0.0758 Uiso 1.00 calc . . .
H(4) H 0.3087 0.0909 0.5707 0.0864 Uiso 1.00 calc . . .
H(5) H 0.4497 0.0906 0.6692 0.0789 Uiso 1.00 calc . . .
H(6) H 0.5189 0.1431 0.6332 0.0579 Uiso 1.00 calc . . .
H(7) H 0.4722 0.2754 0.3602 0.0592 Uiso 1.00 calc . . .
H(8) H 0.4260 0.2956 0.6614 0.0705 Uiso 1.00 calc . . .
H(9) H 0.4276 0.3372 0.8400 0.0879 Uiso 1.00 calc . . .
H(10) H 0.4129 0.4315 0.6041 0.0748 Uiso 1.00 calc . . .
H(11) H 0.4076 0.3915 0.4215 0.0662 Uiso 1.00 calc . . .
H(12) H 0.3973 0.4601 0.8979 0.1827 Uiso 1.00 calc . . .
H(13) H 0.4374 0.4604 0.7964 0.1827 Uiso 1.00 calc . . .
H(14) H 0.3461 0.4518 0.7413 0.1827 Uiso 1.00 calc . . .
H(15) H 0.4103 0.2895 0.1688 0.0724 Uiso 1.00 calc . . .
H(16) H 0.3347 0.3095 -0.0529 0.0955 Uiso 1.00 calc . . .
H(17) H 0.2026 0.3803 0.0801 0.0677 Uiso 1.00 calc . . .
H(18) H 0.2831 0.3617 0.3092 0.0654 Uiso 1.00 calc . . .
H(19) H 0.1900 0.4148 -0.1259 0.1079 Uiso 1.00 calc . . .
H(20) H 0.1437 0.3964 -0.2715 0.1079 Uiso 1.00 calc . . .
H(21) H 0.1228 0.3846 -0.1506 0.1079 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb(1) 0.0633(4) 0.0565(4) 0.0484(3) 0.0000 0.0267(3) 0.0000
Sb(2) 0.1895(9) 0.0620(5) 0.1043(6) 0.0000 0.0891(5) 0.0000
Cl(1) 0.147(2) 0.059(2) 0.121(2) 0.0000 0.087(2) 0.0000
Cl(2) 0.129(2) 0.057(2) 0.127(2) 0.0000 0.090(2) 0.0000
Cl(3) 0.071(1) 0.160(2) 0.055(1) 0.003(2) 0.0167(9) -0.007(1)
Cl(4) 0.084(1) 0.076(1) 0.0643(9) 0.005(1) 0.0462(7) 0.0007(9)
Cl(5) 0.80(2) 0.172(6) 0.100(4) 0.0000 0.064(7) 0.0000
Cl(6) 0.203(5) 0.126(3) 0.121(3) 0.0000 0.034(3) 0.0000
Cl(7) 0.395(3) 0.061(2) 0.393(3) 0.005(2) 0.336(2) -0.004(2)
Cl(8) 0.196(3) 0.137(3) 0.247(4) -0.063(3) 0.115(3) -0.041(3)
O(1) 0.157(5) 0.152(6) 0.099(4) 0.039(5) 0.060(4) -0.031(4)
O(2) 0.085(4) 0.126(5) 0.049(3) -0.001(4) 0.012(3) 0.012(3)
C(1) 0.047(3) 0.039(3) 0.037(3) -0.003(3) 0.016(2) -0.005(3)
C(2) 0.046(3) 0.045(4) 0.052(3) 0.001(3) 0.023(3) -0.001(3)
C(3) 0.041(3) 0.050(4) 0.061(4) 0.005(3) 0.015(3) 0.000(3)
C(4) 0.043(3) 0.064(4) 0.069(4) -0.007(4) 0.026(3) -0.005(3)
C(5) 0.057(4) 0.049(4) 0.053(3) -0.012(3) 0.030(3) -0.005(3)
C(6) 0.062(4) 0.069(5) 0.082(5) -0.006(4) 0.027(4) 0.004(4)
C(7) 0.088(5) 0.061(5) 0.097(5) -0.018(4) 0.051(4) -0.005(4)
C(8) 0.085(5) 0.058(4) 0.068(4) 0.000(4) 0.030(4) 0.011(4)
C(9) 0.069(4) 0.041(4) 0.060(4) -0.007(3) 0.027(3) 0.004(3)
C(10) 0.048(3) 0.043(4) 0.048(3) 0.000(3) 0.023(3) -0.004(3)
C(11) 0.058(4) 0.048(4) 0.058(4) 0.009(3) 0.026(3) 0.001(3)
C(12) 0.046(3) 0.039(3) 0.058(3) 0.002(3) 0.023(3) 0.010(3)
C(13) 0.054(4) 0.056(4) 0.056(4) 0.012(3) 0.023(3) 0.004(3)
C(14) 0.067(4) 0.086(5) 0.062(4) 0.031(4) 0.035(3) 0.017(4)
C(15) 0.086(5) 0.118(7) 0.058(4) 0.040(5) 0.040(3) 0.012(4)
C(16) 0.103(6) 0.104(7) 0.069(5) 0.025(5) 0.042(4) -0.013(5)
C(17) 0.080(5) 0.064(5) 0.077(5) 0.009(4) 0.028(4) -0.012(4)
C(18) 0.057(4) 0.061(4) 0.060(4) 0.004(4) 0.022(3) -0.002(3)
C(19) 0.26(1) 0.19(1) 0.155(9) 0.02(1) 0.104(9) -0.079(9)
C(20) 0.042(3) 0.045(4) 0.059(4) 0.004(3) 0.022(3) 0.001(3)
C(21) 0.075(4) 0.071(5) 0.062(4) 0.017(4) 0.032(3) -0.004(4)
C(22) 0.078(5) 0.117(7) 0.047(4) 0.012(5) 0.030(3) -0.007(4)
C(23) 0.066(5) 0.069(5) 0.054(4) -0.013(4) 0.019(3) 0.001(4)
C(24) 0.061(4) 0.056(4) 0.056(4) 0.015(4) 0.014(3) 0.004(3)
C(25) 0.058(4) 0.053(4) 0.053(4) 0.012(3) 0.022(3) -0.009(3)
C(26) 0.093(6) 0.126(8) 0.072(5) 0.024(6) -0.021(5) -0.028(5)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb(1) Cl(1) 2.331(3) . . yes
Sb(1) Cl(2) 2.371(3) . . yes
Sb(1) Cl(3) 2.351(2) . . yes
Sb(1) Cl(3) 2.351(2) . 4_755 yes
Sb(1) Cl(4) 2.365(2) . . yes
Sb(1) Cl(4) 2.365(2) . 4_755 yes
Sb(2) Cl(5) 2.287(6) . . yes
Sb(2) Cl(6) 2.309(4) . . yes
Sb(2) Cl(7) 2.324(3) . . yes
Sb(2) Cl(7) 2.324(3) . 2_555 yes
Sb(2) Cl(8) 2.325(4) . . yes
Sb(2) Cl(8) 2.325(4) . 2_555 yes
O(1) C(16) 1.342(9) . . yes
O(1) C(19) 1.34(1) . . yes
O(2) C(23) 1.330(7) . . yes
O(2) C(26) 1.520(10) . . yes
C(1) C(1) 1.49(1) . 4_656 yes
C(1) C(2) 1.361(7) . . yes
C(1) C(10) 1.433(8) . . yes
C(2) C(3) 1.403(8) . . yes
C(2) C(11) 1.526(8) . . yes
C(3) C(4) 1.366(8) . . yes
C(4) C(5) 1.376(8) . . yes
C(5) C(6) 1.415(9) . . yes
C(5) C(10) 1.427(8) . . yes
C(6) C(7) 1.368(10) . . yes
C(7) C(8) 1.417(10) . . yes
C(8) C(9) 1.373(9) . . yes
C(9) C(10) 1.420(8) . . yes
C(11) C(11) 1.53(1) . 4_656 yes
C(11) C(12) 1.486(8) . . yes
C(12) C(13) 1.426(8) . . yes
C(12) C(20) 1.412(8) . . yes
C(13) C(14) 1.421(9) . . yes
C(13) C(18) 1.410(9) . . yes
C(14) C(15) 1.376(10) . . yes
C(15) C(16) 1.37(1) . . yes
C(16) C(17) 1.36(1) . . yes
C(17) C(18) 1.374(9) . . yes
C(20) C(21) 1.435(8) . . yes
C(20) C(25) 1.430(8) . . yes
C(21) C(22) 1.344(9) . . yes
C(22) C(23) 1.407(10) . . yes
C(23) C(24) 1.367(9) . . yes
C(24) C(25) 1.368(8) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Sb(1) Cl(2) 180.0 . . . yes
Cl(1) Sb(1) Cl(3) 91.82(7) . . . yes
Cl(1) Sb(1) Cl(3) 91.82(7) . . 4_755 yes
Cl(1) Sb(1) Cl(4) 90.77(5) . . . yes
Cl(1) Sb(1) Cl(4) 90.77(5) . . 4_755 yes
Cl(2) Sb(1) Cl(3) 88.18(7) . . . yes
Cl(2) Sb(1) Cl(3) 88.18(7) . . 4_755 yes
Cl(2) Sb(1) Cl(4) 89.23(5) . . . yes
Cl(2) Sb(1) Cl(4) 89.23(5) . . 4_755 yes
Cl(3) Sb(1) Cl(3) 176.4(1) . . 4_755 yes
Cl(3) Sb(1) Cl(4) 90.03(7) . . . yes
Cl(3) Sb(1) Cl(4) 89.92(7) . . 4_755 yes
Cl(3) Sb(1) Cl(4) 89.92(7) 4_755 . . yes
Cl(3) Sb(1) Cl(4) 90.03(7) 4_755 . 4_755 yes
Cl(4) Sb(1) Cl(4) 178.45(10) . . 4_755 yes
Cl(5) Sb(2) Cl(6) 177.7(4) . . . yes
Cl(5) Sb(2) Cl(7) 89.2(3) . . . yes
Cl(5) Sb(2) Cl(7) 89.2(3) . . 2_555 yes
Cl(5) Sb(2) Cl(8) 89.7(3) . . . yes
Cl(5) Sb(2) Cl(8) 89.7(3) . . 2_555 yes
Cl(6) Sb(2) Cl(7) 92.4(1) . . . yes
Cl(6) Sb(2) Cl(7) 92.4(1) . . 2_555 yes
Cl(6) Sb(2) Cl(8) 88.7(1) . . . yes
Cl(6) Sb(2) Cl(8) 88.7(1) . . 2_555 yes
Cl(7) Sb(2) Cl(7) 90.1(2) . . 2_555 yes
Cl(7) Sb(2) Cl(8) 88.0(1) . . . yes
Cl(7) Sb(2) Cl(8) 177.7(1) . . 2_555 yes
Cl(7) Sb(2) Cl(8) 177.7(1) 2_555 . . yes
Cl(7) Sb(2) Cl(8) 88.0(1) 2_555 . 2_555 yes
Cl(8) Sb(2) Cl(8) 94.0(2) . . 2_555 yes
C(16) O(1) C(19) 119.6(9) . . . yes
C(23) O(2) C(26) 119.6(6) . . . yes
C(1) C(1) C(2) 119.1(4) 4_656 . . yes
C(1) C(1) C(10) 122.6(4) 4_656 . . yes
C(2) C(1) C(10) 118.1(5) . . . yes
C(1) C(2) C(3) 121.7(6) . . . yes
C(1) C(2) C(11) 117.5(5) . . . yes
C(3) C(2) C(11) 120.7(6) . . . yes
C(2) C(3) C(4) 120.0(6) . . . yes
C(3) C(4) C(5) 120.3(6) . . . yes
C(4) C(5) C(6) 120.2(6) . . . yes
C(4) C(5) C(10) 120.4(6) . . . yes
C(6) C(5) C(10) 119.3(6) . . . yes
C(5) C(6) C(7) 121.2(7) . . . yes
C(6) C(7) C(8) 120.4(7) . . . yes
C(7) C(8) C(9) 118.8(7) . . . yes
C(8) C(9) C(10) 122.7(6) . . . yes
C(1) C(10) C(5) 118.2(5) . . . yes
C(1) C(10) C(9) 124.5(5) . . . yes
C(5) C(10) C(9) 117.3(6) . . . yes
C(2) C(11) C(11) 109.4(4) . . 4_656 yes
C(2) C(11) C(12) 114.9(5) . . . yes
C(11) C(11) C(12) 117.8(4) 4_656 . . yes
C(11) C(12) C(13) 120.2(5) . . . yes
C(11) C(12) C(20) 119.9(5) . . . yes
C(13) C(12) C(20) 120.0(5) . . . yes
C(12) C(13) C(14) 122.3(6) . . . yes
C(12) C(13) C(18) 121.5(6) . . . yes
C(14) C(13) C(18) 116.2(6) . . . yes
C(13) C(14) C(15) 120.4(7) . . . yes
C(14) C(15) C(16) 120.9(7) . . . yes
O(1) C(16) C(15) 114.2(8) . . . yes
O(1) C(16) C(17) 125.1(9) . . . yes
C(15) C(16) C(17) 120.7(7) . . . yes
C(16) C(17) C(18) 119.5(7) . . . yes
C(13) C(18) C(17) 122.3(6) . . . yes
C(12) C(20) C(21) 123.5(6) . . . yes
C(12) C(20) C(25) 121.0(5) . . . yes
C(21) C(20) C(25) 115.2(5) . . . yes
C(20) C(21) C(22) 122.0(7) . . . yes
C(21) C(22) C(23) 120.3(6) . . . yes
O(2) C(23) C(22) 114.3(7) . . . yes
O(2) C(23) C(24) 126.1(7) . . . yes
C(22) C(23) C(24) 119.7(6) . . . yes
C(23) C(24) C(25) 120.7(6) . . . yes
C(20) C(25) C(24) 121.5(6) . . . yes
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
data__040224r
_database_code_depnum_ccdc_archive 'CCDC 270838'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C50 H32 Cl6 O3 '
_chemical_formula_moiety         ?
_chemical_formula_weight         893.52
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   11.219(4)
_cell_length_b                   12.480(5)
_cell_length_c                   16.557(7)
_cell_angle_alpha                86.02(1)
_cell_angle_beta                 89.83(1)
_cell_angle_gamma                64.63(1)
_cell_volume                     2088.6(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6640
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    293.1
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.872
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            11080
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_theta_max         27.00
_diffrn_measured_fraction_theta_max 0.8972
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.8972
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             8173
_reflns_number_gt                5013
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1756
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         8156
_refine_ls_number_parameters     532
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0002
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl(1) Cl -0.9685(1) -0.9088(1) -0.75050(8) 0.1057(5) Uani 1.00 d . . .
Cl(2) Cl -0.9317(1) -1.0655(1) -0.60929(8) 0.1100(5) Uani 1.00 d . . .
Cl(3) Cl -0.7102(1) -1.0412(1) -0.6782(1) 0.1191(6) Uani 1.00 d . . .
Cl(4) Cl -1.0712(1) -0.5653(1) -0.65768(10) 0.1218(6) Uani 1.00 d . . .
Cl(5) Cl -0.9701(2) -0.7425(2) -0.5274(1) 0.1788(9) Uani 1.00 d . . .
Cl(6) Cl -0.8185(2) -0.6177(2) -0.58816(10) 0.1372(7) Uani 1.00 d . . .
O(1) O -0.9716(2) -0.1267(2) -0.9090(1) 0.0477(6) Uani 1.00 d . . .
O(2) O -0.3484(2) -0.3722(2) -0.7137(1) 0.0493(7) Uani 1.00 d . . .
O(3) O -0.7246(2) -0.2882(2) -0.8023(1) 0.0334(5) Uani 1.00 d . . .
C(1) C -0.6507(3) -0.6882(2) -0.7992(2) 0.0315(7) Uani 1.00 d . . .
C(2) C -0.7524(3) -0.5762(2) -0.8171(2) 0.0320(7) Uani 1.00 d . . .
C(3) C -0.8698(3) -0.5625(3) -0.8572(2) 0.0404(8) Uani 1.00 d . . .
C(4) C -0.8806(3) -0.6592(3) -0.8841(2) 0.0454(9) Uani 1.00 d . . .
C(5) C -0.7725(3) -0.7722(3) -0.8779(2) 0.0418(9) Uani 1.00 d . . .
C(6) C -0.7762(4) -0.8699(3) -0.9157(2) 0.060(1) Uani 1.00 d . . .
C(7) C -0.6681(4) -0.9741(3) -0.9163(2) 0.070(1) Uani 1.00 d . . .
C(8) C -0.5501(4) -0.9876(3) -0.8803(2) 0.061(1) Uani 1.00 d . . .
C(9) C -0.5424(3) -0.8979(3) -0.8413(2) 0.0453(9) Uani 1.00 d . . .
C(10) C -0.6545(3) -0.7879(2) -0.8368(2) 0.0344(8) Uani 1.00 d . . .
C(11) C -0.5372(3) -0.6993(2) -0.7468(2) 0.0324(7) Uani 1.00 d . . .
C(12) C -0.4962(3) -0.6084(2) -0.7535(2) 0.0314(7) Uani 1.00 d . . .
C(13) C -0.3743(3) -0.6264(3) -0.7173(2) 0.0382(8) Uani 1.00 d . . .
C(14) C -0.3023(3) -0.7264(3) -0.6689(2) 0.0398(8) Uani 1.00 d . . .
C(15) C -0.3525(3) -0.8110(3) -0.6492(2) 0.0391(8) Uani 1.00 d . . .
C(16) C -0.2898(3) -0.9051(3) -0.5891(2) 0.0498(9) Uani 1.00 d . . .
C(17) C -0.3428(4) -0.9816(3) -0.5665(2) 0.056(1) Uani 1.00 d . . .
C(18) C -0.4622(4) -0.9673(3) -0.6025(2) 0.053(1) Uani 1.00 d . . .
C(19) C -0.5253(3) -0.8783(3) -0.6615(2) 0.0424(9) Uani 1.00 d . . .
C(20) C -0.4719(3) -0.7977(2) -0.6881(2) 0.0344(7) Uani 1.00 d . . .
C(21) C -0.7296(3) -0.4736(2) -0.7905(2) 0.0303(7) Uani 1.00 d . . .
C(22) C -0.8058(3) -0.3473(2) -0.8299(2) 0.0312(7) Uani 1.00 d . . .
C(23) C -0.9418(3) -0.2746(2) -0.7993(2) 0.0341(8) Uani 1.00 d . . .
C(24) C -0.9956(3) -0.3067(3) -0.7300(2) 0.0411(9) Uani 1.00 d . . .
C(25) C -1.1178(3) -0.2295(3) -0.7036(2) 0.0493(10) Uani 1.00 d . . .
C(26) C -1.1881(3) -0.1202(3) -0.7459(2) 0.054(1) Uani 1.00 d . . .
C(27) C -1.1389(3) -0.0874(3) -0.8140(2) 0.0491(9) Uani 1.00 d . . .
C(28) C -1.0166(3) -0.1646(3) -0.8400(2) 0.0389(8) Uani 1.00 d . . .
C(29) C -0.8865(3) -0.2151(3) -0.9553(2) 0.0389(8) Uani 1.00 d . . .
C(30) C -0.8792(3) -0.1807(3) -1.0357(2) 0.0486(9) Uani 1.00 d . . .
C(31) C -0.8036(3) -0.2659(3) -1.0869(2) 0.0505(10) Uani 1.00 d . . .
C(32) C -0.7391(3) -0.3839(3) -1.0569(2) 0.0461(9) Uani 1.00 d . . .
C(33) C -0.7434(3) -0.4153(3) -0.9756(2) 0.0373(8) Uani 1.00 d . . .
C(34) C -0.8136(3) -0.3303(2) -0.9216(2) 0.0323(7) Uani 1.00 d . . .
C(35) C -0.5859(2) -0.4942(2) -0.8003(2) 0.0299(7) Uani 1.00 d . . .
C(36) C -0.5895(3) -0.3723(2) -0.7791(2) 0.0305(7) Uani 1.00 d . . .
C(37) C -0.4941(3) -0.3402(2) -0.8291(2) 0.0328(7) Uani 1.00 d . . .
C(38) C -0.5168(3) -0.3077(3) -0.9122(2) 0.0402(9) Uani 1.00 d . . .
C(39) C -0.4225(4) -0.2894(3) -0.9583(2) 0.0491(10) Uani 1.00 d . . .
C(40) C -0.3053(4) -0.3032(3) -0.9235(2) 0.055(1) Uani 1.00 d . . .
C(41) C -0.2827(3) -0.3317(3) -0.8417(2) 0.053(1) Uani 1.00 d . . .
C(42) C -0.3783(3) -0.3475(3) -0.7952(2) 0.0391(9) Uani 1.00 d . . .
C(43) C -0.4495(3) -0.3626(3) -0.6626(2) 0.0419(9) Uani 1.00 d . . .
C(44) C -0.4243(3) -0.3563(3) -0.5817(2) 0.058(1) Uani 1.00 d . . .
C(45) C -0.5179(4) -0.3485(4) -0.5260(2) 0.066(1) Uani 1.00 d . . .
C(46) C -0.6366(3) -0.3447(3) -0.5507(2) 0.057(1) Uani 1.00 d . . .
C(47) C -0.6623(3) -0.3502(3) -0.6317(2) 0.0416(9) Uani 1.00 d . . .
C(48) C -0.5667(3) -0.3621(2) -0.6898(2) 0.0352(8) Uani 1.00 d . . .
C(49) C -0.8612(4) -1.0419(3) -0.6978(2) 0.061(1) Uani 1.00 d . . .
C(50) C -0.9303(5) -0.6744(5) -0.6122(3) 0.109(2) Uani 1.00 d . . .
H(1) H -0.9417 -0.4847 -0.8657 0.0481 Uiso 1.00 calc . . .
H(2) H -0.9643 -0.6497 -0.9071 0.0528 Uiso 1.00 calc . . .
H(3) H -0.8584 -0.8606 -0.9421 0.0697 Uiso 1.00 calc . . .
H(4) H -0.6717 -1.0382 -0.9435 0.0811 Uiso 1.00 calc . . .
H(5) H -0.4725 -1.0624 -0.8822 0.0733 Uiso 1.00 calc . . .
H(6) H -0.4597 -0.9090 -0.8166 0.0542 Uiso 1.00 calc . . .
H(7) H -0.3421 -0.5659 -0.7267 0.0455 Uiso 1.00 calc . . .
H(8) H -0.2169 -0.7401 -0.6483 0.0478 Uiso 1.00 calc . . .
H(9) H -0.2075 -0.9153 -0.5643 0.0595 Uiso 1.00 calc . . .
H(10) H -0.2991 -1.0452 -0.5253 0.0670 Uiso 1.00 calc . . .
H(11) H -0.5009 -1.0211 -0.5849 0.0618 Uiso 1.00 calc . . .
H(12) H -0.6078 -0.8694 -0.6859 0.0514 Uiso 1.00 calc . . .
H(13) H -0.7452 -0.4701 -0.7332 0.0376 Uiso 1.00 calc . . .
H(14) H -0.9469 -0.3827 -0.7010 0.0497 Uiso 1.00 calc . . .
H(15) H -1.1537 -0.2517 -0.6558 0.0593 Uiso 1.00 calc . . .
H(16) H -1.2732 -0.0674 -0.7267 0.0642 Uiso 1.00 calc . . .
H(17) H -1.1882 -0.0122 -0.8438 0.0585 Uiso 1.00 calc . . .
H(18) H -0.9268 -0.0987 -1.0557 0.0564 Uiso 1.00 calc . . .
H(19) H -0.7951 -0.2434 -1.1427 0.0606 Uiso 1.00 calc . . .
H(20) H -0.6904 -0.4440 -1.0933 0.0545 Uiso 1.00 calc . . .
H(21) H -0.6984 -0.4974 -0.9558 0.0449 Uiso 1.00 calc . . .
H(22) H -0.5667 -0.5029 -0.8571 0.0366 Uiso 1.00 calc . . .
H(23) H -0.5984 -0.2988 -0.9374 0.0482 Uiso 1.00 calc . . .
H(24) H -0.4412 -0.2670 -1.0164 0.0604 Uiso 1.00 calc . . .
H(25) H -0.2395 -0.2928 -0.9565 0.0657 Uiso 1.00 calc . . .
H(26) H -0.2002 -0.3417 -0.8164 0.0624 Uiso 1.00 calc . . .
H(27) H -0.3403 -0.3586 -0.5648 0.0693 Uiso 1.00 calc . . .
H(28) H -0.5009 -0.3456 -0.4688 0.0788 Uiso 1.00 calc . . .
H(29) H -0.7031 -0.3391 -0.5117 0.0680 Uiso 1.00 calc . . .
H(30) H -0.7471 -0.3442 -0.6491 0.0506 Uiso 1.00 calc . . .
H(31) H -0.8463 -1.1058 -0.7324 0.0728 Uiso 1.00 calc . . .
H(32) H -0.8891 -0.7343 -0.6536 0.1281 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl(1) 0.1041(10) 0.0888(9) 0.0980(9) -0.0203(8) -0.0254(7) 0.0214(7)
Cl(2) 0.0880(9) 0.106(1) 0.1102(10) -0.0203(8) 0.0220(7) 0.0148(8)
Cl(3) 0.0710(8) 0.0887(10) 0.208(2) -0.0472(8) -0.0214(9) 0.0112(10)
Cl(4) 0.0931(10) 0.121(1) 0.151(1) -0.0546(9) -0.0486(9) 0.0565(10)
Cl(5) 0.173(2) 0.170(2) 0.187(2) -0.083(2) -0.057(1) 0.100(2)
Cl(6) 0.0862(10) 0.199(2) 0.128(1) -0.066(1) -0.0268(8) 0.013(1)
O(1) 0.048(1) 0.028(1) 0.050(1) 0.0001(10) 0.0073(10) -0.0012(9)
O(2) 0.041(1) 0.067(2) 0.045(1) -0.028(1) -0.0021(10) -0.011(1)
O(3) 0.031(1) 0.0258(10) 0.039(1) -0.0081(8) -0.0016(8) -0.0044(8)
C(1) 0.031(1) 0.030(1) 0.032(1) -0.011(1) 0.002(1) -0.003(1)
C(2) 0.031(1) 0.029(1) 0.034(1) -0.012(1) 0.001(1) -0.002(1)
C(3) 0.030(2) 0.033(2) 0.052(2) -0.009(1) -0.003(1) -0.002(1)
C(4) 0.038(2) 0.044(2) 0.055(2) -0.018(2) -0.008(1) -0.003(1)
C(5) 0.047(2) 0.038(2) 0.043(2) -0.021(1) 0.000(1) -0.005(1)
C(6) 0.068(2) 0.051(2) 0.070(2) -0.033(2) -0.009(2) -0.011(2)
C(7) 0.087(3) 0.041(2) 0.083(3) -0.027(2) -0.009(2) -0.019(2)
C(8) 0.069(3) 0.034(2) 0.069(2) -0.009(2) -0.001(2) -0.014(2)
C(9) 0.050(2) 0.033(2) 0.047(2) -0.012(1) -0.001(1) -0.004(1)
C(10) 0.039(2) 0.029(1) 0.033(1) -0.012(1) 0.002(1) 0.000(1)
C(11) 0.028(1) 0.030(1) 0.032(1) -0.006(1) 0.003(1) -0.003(1)
C(12) 0.029(1) 0.030(1) 0.031(1) -0.008(1) 0.001(1) -0.003(1)
C(13) 0.032(2) 0.038(2) 0.042(2) -0.012(1) 0.002(1) -0.008(1)
C(14) 0.028(1) 0.040(2) 0.044(2) -0.008(1) -0.003(1) -0.004(1)
C(15) 0.033(2) 0.039(2) 0.031(2) -0.002(1) 0.002(1) -0.004(1)
C(16) 0.043(2) 0.049(2) 0.039(2) -0.003(2) -0.006(1) 0.001(1)
C(17) 0.057(2) 0.047(2) 0.042(2) -0.002(2) -0.002(2) 0.011(1)
C(18) 0.061(2) 0.047(2) 0.044(2) -0.018(2) 0.008(2) 0.009(1)
C(19) 0.044(2) 0.041(2) 0.037(2) -0.013(1) 0.003(1) 0.002(1)
C(20) 0.032(1) 0.033(2) 0.032(1) -0.007(1) 0.004(1) -0.004(1)
C(21) 0.026(1) 0.025(1) 0.034(1) -0.006(1) -0.002(1) -0.003(1)
C(22) 0.029(1) 0.026(1) 0.035(2) -0.008(1) -0.001(1) -0.004(1)
C(23) 0.029(1) 0.032(2) 0.038(2) -0.009(1) -0.001(1) -0.010(1)
C(24) 0.035(2) 0.041(2) 0.044(2) -0.013(1) 0.002(1) -0.006(1)
C(25) 0.039(2) 0.058(2) 0.050(2) -0.019(2) 0.009(1) -0.014(2)
C(26) 0.034(2) 0.055(2) 0.062(2) -0.006(2) 0.007(1) -0.019(2)
C(27) 0.039(2) 0.039(2) 0.053(2) 0.000(1) 0.001(1) -0.009(1)
C(28) 0.034(2) 0.032(2) 0.042(2) -0.006(1) 0.001(1) -0.009(1)
C(29) 0.036(2) 0.031(2) 0.043(2) -0.007(1) -0.001(1) -0.007(1)
C(30) 0.048(2) 0.039(2) 0.047(2) -0.008(2) -0.005(1) 0.008(1)
C(31) 0.055(2) 0.051(2) 0.035(2) -0.013(2) -0.001(1) 0.002(1)
C(32) 0.048(2) 0.043(2) 0.040(2) -0.012(2) 0.000(1) -0.009(1)
C(33) 0.039(2) 0.030(2) 0.037(2) -0.008(1) -0.004(1) -0.005(1)
C(34) 0.029(1) 0.029(1) 0.034(2) -0.009(1) -0.004(1) -0.002(1)
C(35) 0.027(1) 0.027(1) 0.032(1) -0.009(1) 0.000(1) -0.003(1)
C(36) 0.028(1) 0.028(1) 0.032(1) -0.008(1) -0.001(1) -0.005(1)
C(37) 0.035(2) 0.025(1) 0.037(2) -0.012(1) 0.004(1) -0.006(1)
C(38) 0.047(2) 0.033(2) 0.039(2) -0.016(1) 0.004(1) -0.003(1)
C(39) 0.068(2) 0.041(2) 0.042(2) -0.027(2) 0.014(2) -0.006(1)
C(40) 0.059(2) 0.050(2) 0.065(2) -0.031(2) 0.023(2) -0.011(2)
C(41) 0.044(2) 0.056(2) 0.069(2) -0.029(2) 0.012(2) -0.019(2)
C(42) 0.041(2) 0.039(2) 0.041(2) -0.019(1) 0.006(1) -0.011(1)
C(43) 0.039(2) 0.043(2) 0.040(2) -0.014(1) 0.001(1) -0.009(1)
C(44) 0.049(2) 0.073(3) 0.047(2) -0.019(2) -0.007(2) -0.019(2)
C(45) 0.065(3) 0.082(3) 0.036(2) -0.014(2) -0.005(2) -0.018(2)
C(46) 0.053(2) 0.069(3) 0.036(2) -0.012(2) 0.010(2) -0.012(2)
C(47) 0.040(2) 0.042(2) 0.036(2) -0.011(1) 0.003(1) -0.007(1)
C(48) 0.037(2) 0.030(1) 0.035(2) -0.010(1) 0.000(1) -0.005(1)
C(49) 0.060(2) 0.054(2) 0.067(2) -0.022(2) -0.006(2) -0.014(2)
C(50) 0.079(3) 0.102(4) 0.125(4) -0.018(3) -0.024(3) -0.007(3)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl(1) C(49) 1.750(4) . . yes
Cl(2) C(49) 1.730(4) . . yes
Cl(3) C(49) 1.730(4) . . yes
Cl(4) C(50) 1.715(5) . . yes
Cl(5) C(50) 1.746(6) . . yes
Cl(6) C(50) 1.742(6) . . yes
O(1) C(28) 1.382(4) . . yes
O(1) C(29) 1.388(3) . . yes
O(2) C(42) 1.374(4) . . yes
O(2) C(43) 1.382(4) . . yes
O(3) C(22) 1.485(3) . . yes
O(3) C(36) 1.460(3) . . yes
C(1) C(2) 1.387(4) . . yes
C(1) C(10) 1.446(4) . . yes
C(1) C(11) 1.494(4) . . yes
C(2) C(3) 1.414(4) . . yes
C(2) C(21) 1.503(4) . . yes
C(3) C(4) 1.368(4) . . yes
C(4) C(5) 1.409(4) . . yes
C(5) C(6) 1.425(4) . . yes
C(5) C(10) 1.421(4) . . yes
C(6) C(7) 1.346(5) . . yes
C(7) C(8) 1.391(5) . . yes
C(8) C(9) 1.364(5) . . yes
C(9) C(10) 1.416(4) . . yes
C(11) C(12) 1.393(4) . . yes
C(11) C(20) 1.434(4) . . yes
C(12) C(13) 1.416(4) . . yes
C(12) C(35) 1.506(4) . . yes
C(13) C(14) 1.361(4) . . yes
C(14) C(15) 1.414(4) . . yes
C(15) C(16) 1.414(4) . . yes
C(15) C(20) 1.427(4) . . yes
C(16) C(17) 1.356(5) . . yes
C(17) C(18) 1.403(5) . . yes
C(18) C(19) 1.366(4) . . yes
C(19) C(20) 1.420(4) . . yes
C(21) C(22) 1.532(4) . . yes
C(21) C(35) 1.530(4) . . yes
C(22) C(23) 1.510(4) . . yes
C(22) C(34) 1.516(4) . . yes
C(23) C(24) 1.406(4) . . yes
C(23) C(28) 1.390(4) . . yes
C(24) C(25) 1.386(4) . . yes
C(25) C(26) 1.386(5) . . yes
C(26) C(27) 1.368(5) . . yes
C(27) C(28) 1.384(4) . . yes
C(29) C(30) 1.382(4) . . yes
C(29) C(34) 1.390(4) . . yes
C(30) C(31) 1.385(4) . . yes
C(31) C(32) 1.388(4) . . yes
C(32) C(33) 1.382(4) . . yes
C(33) C(34) 1.399(4) . . yes
C(35) C(36) 1.569(4) . . yes
C(36) C(37) 1.520(4) . . yes
C(36) C(48) 1.525(4) . . yes
C(37) C(38) 1.399(4) . . yes
C(37) C(42) 1.380(4) . . yes
C(38) C(39) 1.389(4) . . yes
C(39) C(40) 1.374(5) . . yes
C(40) C(41) 1.372(5) . . yes
C(41) C(42) 1.393(4) . . yes
C(43) C(44) 1.385(4) . . yes
C(43) C(48) 1.388(4) . . yes
C(44) C(45) 1.371(5) . . yes
C(45) C(46) 1.375(5) . . yes
C(46) C(47) 1.384(4) . . yes
C(47) C(48) 1.404(4) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(28) O(1) C(29) 116.3(2) . . . yes
C(42) O(2) C(43) 117.6(2) . . . yes
C(22) O(3) C(36) 112.8(2) . . . yes
C(2) C(1) C(10) 118.4(2) . . . yes
C(2) C(1) C(11) 118.6(2) . . . yes
C(10) C(1) C(11) 122.8(2) . . . yes
C(1) C(2) C(3) 120.8(3) . . . yes
C(1) C(2) C(21) 115.8(2) . . . yes
C(3) C(2) C(21) 123.4(2) . . . yes
C(2) C(3) C(4) 120.2(3) . . . yes
C(3) C(4) C(5) 120.8(3) . . . yes
C(4) C(5) C(6) 121.4(3) . . . yes
C(4) C(5) C(10) 119.5(3) . . . yes
C(6) C(5) C(10) 119.0(3) . . . yes
C(5) C(6) C(7) 120.9(3) . . . yes
C(6) C(7) C(8) 120.2(3) . . . yes
C(7) C(8) C(9) 121.1(3) . . . yes
C(8) C(9) C(10) 120.8(3) . . . yes
C(1) C(10) C(5) 118.8(3) . . . yes
C(1) C(10) C(9) 123.1(3) . . . yes
C(5) C(10) C(9) 117.8(3) . . . yes
C(1) C(11) C(12) 118.5(2) . . . yes
C(1) C(11) C(20) 122.6(3) . . . yes
C(12) C(11) C(20) 118.8(2) . . . yes
C(11) C(12) C(13) 119.7(2) . . . yes
C(11) C(12) C(35) 117.3(2) . . . yes
C(13) C(12) C(35) 123.0(2) . . . yes
C(12) C(13) C(14) 121.2(3) . . . yes
C(13) C(14) C(15) 120.3(3) . . . yes
C(14) C(15) C(16) 121.1(3) . . . yes
C(14) C(15) C(20) 119.3(3) . . . yes
C(16) C(15) C(20) 119.6(3) . . . yes
C(15) C(16) C(17) 121.1(3) . . . yes
C(16) C(17) C(18) 119.9(3) . . . yes
C(17) C(18) C(19) 120.9(3) . . . yes
C(18) C(19) C(20) 121.0(3) . . . yes
C(11) C(20) C(15) 119.0(3) . . . yes
C(11) C(20) C(19) 123.3(3) . . . yes
C(15) C(20) C(19) 117.5(3) . . . yes
C(2) C(21) C(22) 121.5(2) . . . yes
C(2) C(21) C(35) 111.6(2) . . . yes
C(22) C(21) C(35) 102.4(2) . . . yes
O(3) C(22) C(21) 101.3(2) . . . yes
O(3) C(22) C(23) 104.5(2) . . . yes
O(3) C(22) C(34) 106.4(2) . . . yes
C(21) C(22) C(23) 117.2(2) . . . yes
C(21) C(22) C(34) 118.0(2) . . . yes
C(23) C(22) C(34) 107.7(2) . . . yes
C(22) C(23) C(24) 125.0(2) . . . yes
C(22) C(23) C(28) 117.4(3) . . . yes
C(24) C(23) C(28) 117.5(3) . . . yes
C(23) C(24) C(25) 120.4(3) . . . yes
C(24) C(25) C(26) 120.0(3) . . . yes
C(25) C(26) C(27) 120.8(3) . . . yes
C(26) C(27) C(28) 119.1(3) . . . yes
O(1) C(28) C(23) 121.2(2) . . . yes
O(1) C(28) C(27) 116.6(3) . . . yes
C(23) C(28) C(27) 122.2(3) . . . yes
O(1) C(29) C(30) 115.9(3) . . . yes
O(1) C(29) C(34) 121.1(3) . . . yes
C(30) C(29) C(34) 123.0(3) . . . yes
C(29) C(30) C(31) 119.1(3) . . . yes
C(30) C(31) C(32) 119.3(3) . . . yes
C(31) C(32) C(33) 120.4(3) . . . yes
C(32) C(33) C(34) 121.4(3) . . . yes
C(22) C(34) C(29) 116.5(2) . . . yes
C(22) C(34) C(33) 126.8(2) . . . yes
C(29) C(34) C(33) 116.2(2) . . . yes
C(12) C(35) C(21) 109.6(2) . . . yes
C(12) C(35) C(36) 120.8(2) . . . yes
C(21) C(35) C(36) 102.5(2) . . . yes
O(3) C(36) C(35) 102.6(2) . . . yes
O(3) C(36) C(37) 109.2(2) . . . yes
O(3) C(36) C(48) 108.2(2) . . . yes
C(35) C(36) C(37) 111.9(2) . . . yes
C(35) C(36) C(48) 115.4(2) . . . yes
C(37) C(36) C(48) 109.2(2) . . . yes
C(36) C(37) C(38) 121.4(2) . . . yes
C(36) C(37) C(42) 121.3(2) . . . yes
C(38) C(37) C(42) 117.3(3) . . . yes
C(37) C(38) C(39) 120.4(3) . . . yes
C(38) C(39) C(40) 120.8(3) . . . yes
C(39) C(40) C(41) 119.6(3) . . . yes
C(40) C(41) C(42) 119.5(3) . . . yes
O(2) C(42) C(37) 122.7(3) . . . yes
O(2) C(42) C(41) 115.2(3) . . . yes
C(37) C(42) C(41) 122.2(3) . . . yes
O(2) C(43) C(44) 115.0(3) . . . yes
O(2) C(43) C(48) 122.7(3) . . . yes
C(44) C(43) C(48) 122.3(3) . . . yes
C(43) C(44) C(45) 119.4(3) . . . yes
C(44) C(45) C(46) 120.1(3) . . . yes
C(45) C(46) C(47) 120.5(3) . . . yes
C(46) C(47) C(48) 120.7(3) . . . yes
C(36) C(48) C(43) 120.7(3) . . . yes
C(36) C(48) C(47) 122.3(3) . . . yes
C(43) C(48) C(47) 117.0(3) . . . yes
Cl(1) C(49) Cl(2) 110.2(2) . . . yes
Cl(1) C(49) Cl(3) 110.8(2) . . . yes
Cl(2) C(49) Cl(3) 111.2(2) . . . yes
Cl(4) C(50) Cl(5) 109.9(3) . . . yes
Cl(4) C(50) Cl(6) 111.0(3) . . . yes
Cl(5) C(50) Cl(6) 112.1(3) . . . yes
#------------------------------------------------------------------------------

data_050516r
_database_code_depnum_ccdc_archive 'CCDC 273466'

_audit_creation_date             'Thu Jun 9 10:47:37 2005'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C99 H60 Cl30 O4 Sb4 '
_chemical_formula_moiety         ?
_chemical_formula_weight         2864.15
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2 '
_symmetry_Int_Tables_number      43
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
1/4-x,3/4+y,3/4+z
1/4+x,3/4-y,3/4+z
1/2+x,y,1/2+z
1/2-x,-y,1/2+z
3/4-x,1/4+y,3/4+z
3/4+x,1/4-y,3/4+z
1/2+x,1/2+y,z
1/2-x,1/2-y,z
3/4-x,3/4+y,1/4+z
3/4+x,3/4-y,1/4+z
_cell_length_a                   57.17(1)
_cell_length_b                   35.880(9)
_cell_length_c                   10.483(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21504(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11176
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    153.1
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.982
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            41676
_diffrn_reflns_av_R_equivalents  0.144
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9692
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9692
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             6324
_reflns_number_gt                1582
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.2134
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         6324
_refine_ls_number_parameters     610
_refine_ls_goodness_of_fit_ref   0.451
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0069
_refine_diff_density_max         3.62
#--The largest peak appeared very close to Sb2 (0.04 angstrom apart)
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   0.17(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Sb Sb -0.587 1.546
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb(1) Sb 0.86945(3) 0.11871(4) 0.4201 0.0428(4) Uani 1.00 d . . .
Sb(2) Sb 0.77124(3) 0.09002(5) 0.7908(2) 0.0416(4) Uani 1.00 d . . .
Cl(1) Cl 0.9054(1) 0.1475(3) 0.3788(9) 0.086(2) Uani 1.00 d . . .
Cl(2) Cl 0.8822(1) 0.0643(2) 0.3169(8) 0.067(2) Uani 1.00 d . . .
Cl(3) Cl 0.8333(1) 0.0915(2) 0.4639(7) 0.059(2) Uani 1.00 d . . .
Cl(4) Cl 0.8562(2) 0.1736(2) 0.5194(9) 0.096(3) Uani 1.00 d . . .
Cl(5) Cl 0.8836(1) 0.0972(2) 0.6194(7) 0.069(2) Uani 1.00 d . . .
Cl(6) Cl 0.8547(1) 0.1414(2) 0.2239(6) 0.046(2) Uani 1.00 d . . .
Cl(7) Cl 0.7755(1) 0.1331(2) 0.9594(7) 0.059(2) Uani 1.00 d . . .
Cl(8) Cl 0.8115(1) 0.0748(2) 0.8061(8) 0.059(2) Uani 1.00 d . . .
Cl(9) Cl 0.7678(1) 0.0454(2) 0.6253(6) 0.061(2) Uani 1.00 d . . .
Cl(10) Cl 0.7310(1) 0.1034(2) 0.7780(7) 0.054(2) Uani 1.00 d . . .
Cl(11) Cl 0.7625(1) 0.0435(2) 0.9429(6) 0.047(2) Uani 1.00 d . . .
Cl(12) Cl 0.7800(1) 0.1363(2) 0.6423(8) 0.081(2) Uani 1.00 d . . .
Cl(13) Cl 0.5218(3) 0.0789(5) 0.056(2) 0.168(6) Uani 1.00 d . . .
Cl(14) Cl 0.5566(5) 0.0162(4) 0.124(2) 0.29(1) Uani 1.00 d . . .
Cl(15) Cl 0.0234(2) 0.0143(5) 0.283(2) 0.148(5) Uani 1.00 d . . .
O(1) O 0.8836(3) -0.0210(4) 0.398(2) 0.040(4) Uani 1.00 d . . .
O(2) O 0.8297(3) 0.0674(4) 0.103(2) 0.041(4) Uani 1.00 d . . .
C(1) C 0.8120(4) -0.1281(6) 0.085(2) 0.032(5) Uani 1.00 d . . .
C(2) C 0.8277(4) -0.1115(5) 0.172(2) 0.034(5) Uani 1.00 d . . .
C(3) C 0.8350(4) -0.1323(6) 0.276(2) 0.034(5) Uani 1.00 d . . .
C(4) C 0.8273(4) -0.1668(6) 0.303(3) 0.042(6) Uani 1.00 d . . .
C(5) C 0.8102(4) -0.1839(6) 0.221(2) 0.037(6) Uani 1.00 d . . .
C(6) C 0.8006(5) -0.2173(7) 0.254(3) 0.056(8) Uani 1.00 d . . .
C(7) C 0.7818(5) -0.2311(6) 0.195(3) 0.065(8) Uani 1.00 d . . .
C(8) C 0.7707(5) -0.2097(8) 0.094(3) 0.061(8) Uani 1.00 d . . .
C(9) C 0.7812(4) -0.1762(7) 0.055(3) 0.045(6) Uani 1.00 d . . .
C(10) C 0.8010(4) -0.1635(6) 0.115(2) 0.035(5) Uani 1.00 d . . .
C(11) C 0.8052(4) -0.1068(7) -0.031(2) 0.034(5) Uani 1.00 d . . .
C(12) C 0.8072(4) -0.0674(6) -0.023(2) 0.037(5) Uani 1.00 d . . .
C(13) C 0.7960(5) -0.0461(7) -0.121(2) 0.047(7) Uani 1.00 d . . .
C(14) C 0.7862(4) -0.0606(7) -0.221(2) 0.044(6) Uani 1.00 d . . .
C(15) C 0.7882(4) -0.0997(7) -0.247(2) 0.042(6) Uani 1.00 d . . .
C(16) C 0.7813(5) -0.1143(8) -0.360(2) 0.059(7) Uani 1.00 d . . .
C(17) C 0.7858(6) -0.1504(8) -0.392(3) 0.067(8) Uani 1.00 d . . .
C(18) C 0.7967(5) -0.1738(7) -0.305(3) 0.054(7) Uani 1.00 d . . .
C(19) C 0.8041(5) -0.1590(7) -0.190(3) 0.056(7) Uani 1.00 d . . .
C(20) C 0.7985(4) -0.1225(6) -0.152(2) 0.037(5) Uani 1.00 d . . .
C(21) C 0.8340(4) -0.0726(6) 0.160(3) 0.043(6) Uani 1.00 d . . .
C(22) C 0.8506(4) -0.0565(6) 0.246(2) 0.040(5) Uani 1.00 d . . .
C(23) C 0.8440(5) -0.0401(6) 0.357(2) 0.043(6) Uani 1.00 d . . .
C(24) C 0.8211(5) -0.0393(8) 0.406(3) 0.056(7) Uani 1.00 d . . .
C(25) C 0.8163(6) -0.020(1) 0.516(3) 0.08(1) Uani 1.00 d . . .
C(26) C 0.8325(7) -0.0009(10) 0.578(3) 0.081(10) Uani 1.00 d . . .
C(27) C 0.8546(6) -0.0017(6) 0.545(3) 0.061(7) Uani 1.00 d . . .
C(28) C 0.8615(4) -0.0206(6) 0.429(2) 0.040(5) Uani 1.00 d . . .
C(29) C 0.8909(4) -0.0392(6) 0.293(2) 0.041(5) Uani 1.00 d . . .
C(30) C 0.9152(5) -0.0392(8) 0.270(3) 0.064(8) Uani 1.00 d . . .
C(31) C 0.9233(5) -0.0595(9) 0.172(3) 0.074(9) Uani 1.00 d . . .
C(32) C 0.9077(5) -0.0797(9) 0.095(3) 0.075(9) Uani 1.00 d . . .
C(33) C 0.8850(5) -0.0800(7) 0.114(2) 0.046(6) Uani 1.00 d . . .
C(34) C 0.8755(4) -0.0570(5) 0.219(2) 0.033(5) Uani 1.00 d . . .
C(35) C 0.8191(4) -0.0504(6) 0.081(2) 0.045(6) Uani 1.00 d . . .
C(36) C 0.8230(5) -0.0097(7) 0.080(3) 0.047(6) Uani 1.00 d . . .
C(37) C 0.8417(5) 0.0073(6) 0.017(2) 0.041(5) Uani 1.00 d . . .
C(38) C 0.8571(5) -0.0107(6) -0.062(2) 0.045(6) Uani 1.00 d . . .
C(39) C 0.8745(5) 0.0069(8) -0.118(2) 0.056(7) Uani 1.00 d . . .
C(40) C 0.8775(5) 0.0457(8) -0.102(3) 0.059(8) Uani 1.00 d . . .
C(41) C 0.8631(4) 0.0655(7) -0.027(2) 0.045(6) Uani 1.00 d . . .
C(42) C 0.8442(4) 0.0457(6) 0.028(2) 0.040(5) Uani 1.00 d . . .
C(43) C 0.8109(4) 0.0523(6) 0.158(3) 0.040(5) Uani 1.00 d . . .
C(44) C 0.7959(5) 0.0755(7) 0.220(3) 0.047(7) Uani 1.00 d . . .
C(45) C 0.7769(4) 0.0638(7) 0.281(3) 0.051(6) Uani 1.00 d . . .
C(46) C 0.7728(4) 0.0260(7) 0.277(3) 0.049(6) Uani 1.00 d . . .
C(47) C 0.7860(5) 0.0031(7) 0.210(3) 0.055(8) Uani 1.00 d . . .
C(48) C 0.8065(4) 0.0140(6) 0.153(2) 0.041(5) Uani 1.00 d . . .
C(49) C 0.5458(9) 0.065(1) 0.105(5) 0.126(7) Uiso 1.00 d . . .
C(50) C 0.0000 0.0000 0.384(7) 0.125(5) Uiso 1.00 d S . .
H(1) H 0.8432 -0.1203 0.3481 0.0355 Uiso 1.00 calc . . .
H(2) H 0.8382 -0.1818 0.3589 0.0544 Uiso 1.00 calc . . .
H(3) H 0.8087 -0.2359 0.3081 0.0553 Uiso 1.00 calc . . .
H(4) H 0.7757 -0.2579 0.2104 0.0566 Uiso 1.00 calc . . .
H(5) H 0.7581 -0.2266 0.0390 0.0822 Uiso 1.00 calc . . .
H(6) H 0.7733 -0.1616 -0.0070 0.0447 Uiso 1.00 calc . . .
H(7) H 0.7966 -0.0183 -0.1074 0.0335 Uiso 1.00 calc . . .
H(8) H 0.7776 -0.0437 -0.2698 0.0583 Uiso 1.00 calc . . .
H(9) H 0.7753 -0.0981 -0.4225 0.0717 Uiso 1.00 calc . . .
H(10) H 0.7800 -0.1634 -0.4660 0.0650 Uiso 1.00 calc . . .
H(11) H 0.7998 -0.1990 -0.3274 0.0526 Uiso 1.00 calc . . .
H(12) H 0.8123 -0.1757 -0.1283 0.0360 Uiso 1.00 calc . . .
H(13) H 0.8455 -0.0745 0.1023 0.0648 Uiso 1.00 calc . . .
H(14) H 0.8099 -0.0531 0.3544 0.0741 Uiso 1.00 calc . . .
H(15) H 0.7988 -0.0222 0.5331 0.1092 Uiso 1.00 calc . . .
H(16) H 0.8269 0.0174 0.6484 0.1186 Uiso 1.00 calc . . .
H(17) H 0.8673 0.0114 0.5843 0.0709 Uiso 1.00 calc . . .
H(18) H 0.9225 -0.0216 0.3313 0.0728 Uiso 1.00 calc . . .
H(19) H 0.9394 -0.0543 0.1611 0.0715 Uiso 1.00 calc . . .
H(20) H 0.9152 -0.0891 0.0342 0.0834 Uiso 1.00 calc . . .
H(21) H 0.8754 -0.0939 0.0510 0.0383 Uiso 1.00 calc . . .
H(22) H 0.8065 -0.0485 0.1364 0.0463 Uiso 1.00 calc . . .
H(23) H 0.8550 -0.0375 -0.0738 0.0490 Uiso 1.00 calc . . .
H(24) H 0.8847 -0.0083 -0.1729 0.0546 Uiso 1.00 calc . . .
H(25) H 0.8908 0.0592 -0.1412 0.0716 Uiso 1.00 calc . . .
H(26) H 0.8670 0.0903 -0.0051 0.0744 Uiso 1.00 calc . . .
H(27) H 0.8011 0.0998 0.2381 0.0462 Uiso 1.00 calc . . .
H(28) H 0.7659 0.0794 0.3126 0.0449 Uiso 1.00 calc . . .
H(29) H 0.7608 0.0157 0.3377 0.0294 Uiso 1.00 calc . . .
H(30) H 0.7809 -0.0229 0.2036 0.0848 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb(1) 0.0531(9) 0.0389(7) 0.0365(7) -0.0097(7) -0.0037(7) 0.0050(7)
Sb(2) 0.0361(7) 0.0511(8) 0.0378(7) 0.0052(7) -0.0012(7) 0.0037(7)
Cl(1) 0.056(3) 0.102(5) 0.099(6) -0.043(4) -0.024(4) 0.053(4)
Cl(2) 0.091(5) 0.044(3) 0.066(5) 0.022(3) 0.028(4) 0.010(3)
Cl(3) 0.048(3) 0.070(4) 0.058(4) -0.007(3) 0.010(3) 0.016(3)
Cl(4) 0.182(10) 0.044(4) 0.064(5) 0.009(5) -0.005(6) -0.028(3)
Cl(5) 0.086(5) 0.079(5) 0.043(3) -0.015(4) -0.022(3) 0.026(3)
Cl(6) 0.063(4) 0.034(3) 0.039(3) -0.006(3) -0.006(3) 0.006(2)
Cl(7) 0.063(4) 0.050(4) 0.063(4) -0.005(3) 0.007(3) -0.014(3)
Cl(8) 0.037(2) 0.077(4) 0.064(4) 0.013(3) -0.005(3) -0.013(4)
Cl(9) 0.063(4) 0.089(5) 0.031(3) 0.002(4) 0.001(3) -0.019(3)
Cl(10) 0.038(2) 0.069(4) 0.056(4) 0.013(3) 0.000(3) 0.010(3)
Cl(11) 0.055(4) 0.047(3) 0.041(3) 0.000(3) -0.005(3) 0.003(2)
Cl(12) 0.073(5) 0.085(4) 0.084(5) 0.004(4) 0.024(4) 0.069(3)
Cl(13) 0.18(1) 0.21(1) 0.12(1) -0.099(10) 0.016(9) -0.03(1)
Cl(14) 0.57(3) 0.110(9) 0.20(2) -0.18(1) -0.02(2) 0.01(1)
Cl(15) 0.097(8) 0.21(1) 0.14(1) -0.041(8) 0.017(8) 0.02(1)
O(1) 0.057(8) 0.014(6) 0.049(9) 0.004(6) -0.016(7) 0.006(6)
O(2) 0.035(8) 0.033(8) 0.053(10) -0.007(6) -0.002(6) -0.003(7)
C(1) 0.03(1) 0.025(9) 0.05(1) 0.007(7) -0.001(8) 0.005(8)
C(2) 0.03(1) 0.026(8) 0.04(1) 0.009(7) -0.007(9) 0.005(8)
C(3) 0.03(1) 0.038(10) 0.03(1) -0.006(8) -0.010(9) 0.001(8)
C(4) 0.021(10) 0.036(10) 0.07(2) 0.004(8) -0.015(10) 0.01(1)
C(5) 0.04(1) 0.03(1) 0.04(1) 0.002(8) -0.007(9) 0.008(8)
C(6) 0.08(2) 0.03(1) 0.06(2) -0.02(1) -0.02(1) 0.02(1)
C(7) 0.07(2) 0.02(1) 0.10(2) -0.01(1) -0.03(1) 0.01(1)
C(8) 0.05(2) 0.06(2) 0.07(2) -0.02(1) 0.00(1) 0.02(1)
C(9) 0.03(1) 0.05(1) 0.06(2) 0.002(8) -0.01(1) 0.00(1)
C(10) 0.022(9) 0.033(10) 0.05(1) 0.000(7) 0.003(8) 0.022(9)
C(11) 0.04(1) 0.040(8) 0.027(8) -0.001(9) 0.005(8) -0.008(7)
C(12) 0.03(1) 0.039(8) 0.04(1) 0.009(9) -0.003(8) -0.002(8)
C(13) 0.05(1) 0.06(2) 0.03(1) -0.01(1) -0.006(9) 0.014(9)
C(14) 0.04(1) 0.047(10) 0.04(1) 0.00(1) -0.02(1) 0.013(10)
C(15) 0.04(1) 0.047(10) 0.04(1) -0.01(1) -0.008(9) 0.007(8)
C(16) 0.08(2) 0.06(1) 0.04(1) -0.02(1) -0.02(1) 0.01(1)
C(17) 0.08(2) 0.07(1) 0.05(2) 0.00(1) -0.03(1) -0.01(1)
C(18) 0.07(2) 0.03(1) 0.06(1) 0.00(1) -0.01(1) -0.021(10)
C(19) 0.07(2) 0.05(1) 0.05(1) 0.02(1) 0.00(1) -0.01(1)
C(20) 0.04(1) 0.038(9) 0.030(9) -0.027(8) -0.009(9) 0.002(7)
C(21) 0.04(1) 0.025(8) 0.06(1) 0.008(8) -0.023(10) 0.001(10)
C(22) 0.047(9) 0.03(1) 0.04(1) -0.005(10) -0.002(8) 0.001(8)
C(23) 0.06(1) 0.04(1) 0.026(9) 0.012(10) -0.016(8) 0.014(8)
C(24) 0.07(1) 0.05(2) 0.05(1) 0.01(1) 0.00(1) 0.01(1)
C(25) 0.10(2) 0.11(3) 0.04(1) 0.01(2) 0.03(1) 0.00(1)
C(26) 0.11(2) 0.08(2) 0.06(2) 0.04(2) -0.01(2) 0.00(2)
C(27) 0.11(2) 0.02(1) 0.05(1) 0.01(1) 0.01(2) -0.01(1)
C(28) 0.059(8) 0.022(10) 0.04(1) 0.021(8) -0.013(9) 0.007(8)
C(29) 0.049(9) 0.05(1) 0.027(9) -0.013(9) -0.024(8) 0.014(7)
C(30) 0.05(1) 0.05(2) 0.09(2) -0.01(1) -0.02(1) 0.02(1)
C(31) 0.06(2) 0.09(2) 0.08(2) 0.03(1) 0.02(1) 0.05(1)
C(32) 0.06(1) 0.10(2) 0.06(2) 0.05(1) 0.01(1) 0.03(1)
C(33) 0.06(1) 0.04(1) 0.03(1) 0.02(1) 0.00(1) 0.008(9)
C(34) 0.044(9) 0.004(8) 0.05(1) -0.008(8) -0.011(8) -0.001(7)
C(35) 0.06(1) 0.033(9) 0.04(1) 0.023(9) -0.023(10) -0.008(9)
C(36) 0.05(1) 0.037(9) 0.05(2) -0.002(9) -0.017(9) -0.002(10)
C(37) 0.06(1) 0.029(8) 0.03(1) 0.017(8) -0.005(9) 0.013(8)
C(38) 0.07(1) 0.02(1) 0.04(1) 0.024(9) -0.002(10) 0.004(9)
C(39) 0.08(2) 0.06(1) 0.03(1) 0.02(1) 0.03(1) 0.00(1)
C(40) 0.08(2) 0.06(1) 0.03(1) 0.00(1) 0.01(1) -0.01(1)
C(41) 0.05(1) 0.04(1) 0.05(1) -0.004(9) -0.021(9) 0.001(9)
C(42) 0.05(1) 0.031(8) 0.04(1) 0.007(8) -0.013(9) 0.000(9)
C(43) 0.023(9) 0.035(8) 0.06(1) -0.002(7) -0.016(8) 0.003(10)
C(44) 0.05(1) 0.03(1) 0.05(2) 0.003(9) 0.00(1) 0.00(1)
C(45) 0.05(1) 0.049(10) 0.05(2) 0.01(1) 0.01(1) -0.01(1)
C(46) 0.04(1) 0.052(10) 0.06(2) -0.01(1) 0.00(1) 0.02(1)
C(47) 0.05(1) 0.04(1) 0.07(2) 0.01(1) -0.02(1) 0.01(1)
C(48) 0.06(1) 0.033(8) 0.03(1) 0.001(8) -0.024(9) 0.008(8)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SAPI91
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb(1) Cl(1) 2.341(5) . . yes
Sb(1) Cl(2) 2.347(5) . . yes
Sb(1) Cl(3) 2.334(5) . . yes
Sb(1) Cl(4) 2.352(5) . . yes
Sb(1) Cl(5) 2.371(4) . . yes
Sb(1) Cl(6) 2.367(4) . . yes
Sb(2) Cl(7) 2.361(5) . . yes
Sb(2) Cl(8) 2.371(4) . . yes
Sb(2) Cl(9) 2.369(5) . . yes
Sb(2) Cl(10) 2.353(4) . . yes
Sb(2) Cl(11) 2.362(4) . . yes
Sb(2) Cl(12) 2.332(4) . . yes
Cl(13) C(49) 1.55(4) . . yes
Cl(14) C(49) 1.86(4) . . yes
Cl(15) C(50) 1.78(3) . . yes
O(1) C(28) 1.30(2) . . yes
O(1) C(29) 1.35(2) . . yes
O(2) C(42) 1.38(2) . . yes
O(2) C(43) 1.34(2) . . yes
C(1) C(2) 1.41(2) . . yes
C(1) C(10) 1.45(2) . . yes
C(1) C(11) 1.49(2) . . yes
C(2) C(3) 1.38(2) . . yes
C(2) C(21) 1.45(2) . . yes
C(3) C(4) 1.34(2) . . yes
C(4) C(5) 1.44(2) . . yes
C(5) C(6) 1.36(2) . . yes
C(5) C(10) 1.43(2) . . yes
C(6) C(7) 1.34(3) . . yes
C(7) C(8) 1.45(3) . . yes
C(8) C(9) 1.40(2) . . yes
C(9) C(10) 1.37(2) . . yes
C(11) C(12) 1.42(2) . . yes
C(11) C(20) 1.44(2) . . yes
C(12) C(13) 1.43(2) . . yes
C(12) C(35) 1.42(2) . . yes
C(13) C(14) 1.30(2) . . yes
C(14) C(15) 1.43(2) . . yes
C(15) C(16) 1.35(2) . . yes
C(15) C(20) 1.42(2) . . yes
C(16) C(17) 1.36(3) . . yes
C(17) C(18) 1.39(3) . . yes
C(18) C(19) 1.39(3) . . yes
C(19) C(20) 1.41(2) . . yes
C(21) C(22) 1.43(2) . . yes
C(21) C(35) 1.43(2) . . yes
C(22) C(23) 1.36(2) . . yes
C(22) C(34) 1.45(2) . . yes
C(23) C(24) 1.40(3) . . yes
C(23) C(28) 1.44(2) . . yes
C(24) C(25) 1.37(3) . . yes
C(25) C(26) 1.33(3) . . yes
C(26) C(27) 1.31(3) . . yes
C(27) C(28) 1.45(2) . . yes
C(29) C(30) 1.41(2) . . yes
C(29) C(34) 1.33(2) . . yes
C(30) C(31) 1.34(3) . . yes
C(31) C(32) 1.40(3) . . yes
C(32) C(33) 1.31(3) . . yes
C(33) C(34) 1.48(2) . . yes
C(35) C(36) 1.47(2) . . yes
C(36) C(37) 1.40(2) . . yes
C(36) C(48) 1.48(2) . . yes
C(37) C(38) 1.37(2) . . yes
C(37) C(42) 1.39(2) . . yes
C(38) C(39) 1.32(2) . . yes
C(39) C(40) 1.41(3) . . yes
C(40) C(41) 1.34(3) . . yes
C(41) C(42) 1.42(2) . . yes
C(43) C(44) 1.36(2) . . yes
C(43) C(48) 1.40(2) . . yes
C(44) C(45) 1.33(2) . . yes
C(45) C(46) 1.38(2) . . yes
C(46) C(47) 1.32(3) . . yes
C(47) C(48) 1.37(2) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Sb(1) Cl(2) 90.5(2) . . . yes
Cl(1) Sb(1) Cl(3) 178.4(2) . . . yes
Cl(1) Sb(1) Cl(4) 89.7(3) . . . yes
Cl(1) Sb(1) Cl(5) 90.4(2) . . . yes
Cl(1) Sb(1) Cl(6) 90.0(2) . . . yes
Cl(2) Sb(1) Cl(3) 91.0(2) . . . yes
Cl(2) Sb(1) Cl(4) 178.7(2) . . . yes
Cl(2) Sb(1) Cl(5) 91.7(2) . . . yes
Cl(2) Sb(1) Cl(6) 89.7(2) . . . yes
Cl(3) Sb(1) Cl(4) 88.7(2) . . . yes
Cl(3) Sb(1) Cl(5) 89.6(2) . . . yes
Cl(3) Sb(1) Cl(6) 90.0(2) . . . yes
Cl(4) Sb(1) Cl(5) 89.5(2) . . . yes
Cl(4) Sb(1) Cl(6) 89.0(2) . . . yes
Cl(5) Sb(1) Cl(6) 178.5(2) . . . yes
Cl(7) Sb(2) Cl(8) 90.1(2) . . . yes
Cl(7) Sb(2) Cl(9) 178.1(2) . . . yes
Cl(7) Sb(2) Cl(10) 90.5(2) . . . yes
Cl(7) Sb(2) Cl(11) 88.8(2) . . . yes
Cl(7) Sb(2) Cl(12) 90.7(2) . . . yes
Cl(8) Sb(2) Cl(9) 88.6(2) . . . yes
Cl(8) Sb(2) Cl(10) 178.3(2) . . . yes
Cl(8) Sb(2) Cl(11) 89.8(2) . . . yes
Cl(8) Sb(2) Cl(12) 90.0(2) . . . yes
Cl(9) Sb(2) Cl(10) 90.8(2) . . . yes
Cl(9) Sb(2) Cl(11) 90.0(2) . . . yes
Cl(9) Sb(2) Cl(12) 90.6(2) . . . yes
Cl(10) Sb(2) Cl(11) 88.6(2) . . . yes
Cl(10) Sb(2) Cl(12) 91.6(2) . . . yes
Cl(11) Sb(2) Cl(12) 179.4(2) . . . yes
C(28) O(1) C(29) 120(1) . . . yes
C(42) O(2) C(43) 120(1) . . . yes
C(2) C(1) C(10) 120(1) . . . yes
C(2) C(1) C(11) 118(1) . . . yes
C(10) C(1) C(11) 120(1) . . . yes
C(1) C(2) C(3) 118(1) . . . yes
C(1) C(2) C(21) 120(1) . . . yes
C(3) C(2) C(21) 120(1) . . . yes
C(2) C(3) C(4) 124(1) . . . yes
C(3) C(4) C(5) 118(1) . . . yes
C(4) C(5) C(6) 119(1) . . . yes
C(4) C(5) C(10) 119(1) . . . yes
C(6) C(5) C(10) 119(1) . . . yes
C(5) C(6) C(7) 122(1) . . . yes
C(6) C(7) C(8) 119(1) . . . yes
C(7) C(8) C(9) 118(1) . . . yes
C(8) C(9) C(10) 120(1) . . . yes
C(1) C(10) C(5) 116(1) . . . yes
C(1) C(10) C(9) 123(1) . . . yes
C(5) C(10) C(9) 119(1) . . . yes
C(1) C(11) C(12) 116(1) . . . yes
C(1) C(11) C(20) 125(1) . . . yes
C(12) C(11) C(20) 117(1) . . . yes
C(11) C(12) C(13) 116(1) . . . yes
C(11) C(12) C(35) 120(1) . . . yes
C(13) C(12) C(35) 122(1) . . . yes
C(12) C(13) C(14) 124(1) . . . yes
C(13) C(14) C(15) 120(1) . . . yes
C(14) C(15) C(16) 121(1) . . . yes
C(14) C(15) C(20) 117(1) . . . yes
C(16) C(15) C(20) 120(1) . . . yes
C(15) C(16) C(17) 122(1) . . . yes
C(16) C(17) C(18) 119(1) . . . yes
C(17) C(18) C(19) 118(1) . . . yes
C(18) C(19) C(20) 122(1) . . . yes
C(11) C(20) C(15) 120(1) . . . yes
C(11) C(20) C(19) 123(1) . . . yes
C(15) C(20) C(19) 115(1) . . . yes
C(2) C(21) C(22) 119(1) . . . yes
C(2) C(21) C(35) 116(1) . . . yes
C(22) C(21) C(35) 122(1) . . . yes
C(21) C(22) C(23) 122(1) . . . yes
C(21) C(22) C(34) 121(1) . . . yes
C(23) C(22) C(34) 116(1) . . . yes
C(22) C(23) C(24) 125(1) . . . yes
C(22) C(23) C(28) 117(1) . . . yes
C(24) C(23) C(28) 116(1) . . . yes
C(23) C(24) C(25) 120(1) . . . yes
C(24) C(25) C(26) 122(2) . . . yes
C(25) C(26) C(27) 122(2) . . . yes
C(26) C(27) C(28) 119(1) . . . yes
O(1) C(28) C(23) 122(1) . . . yes
O(1) C(28) C(27) 118(1) . . . yes
C(23) C(28) C(27) 118(1) . . . yes
O(1) C(29) C(30) 116(1) . . . yes
O(1) C(29) C(34) 120(1) . . . yes
C(30) C(29) C(34) 123(1) . . . yes
C(29) C(30) C(31) 118(1) . . . yes
C(30) C(31) C(32) 119(1) . . . yes
C(31) C(32) C(33) 123(2) . . . yes
C(32) C(33) C(34) 117(1) . . . yes
C(22) C(34) C(29) 121(1) . . . yes
C(22) C(34) C(33) 120(1) . . . yes
C(29) C(34) C(33) 117(1) . . . yes
C(12) C(35) C(21) 119(1) . . . yes
C(12) C(35) C(36) 119(1) . . . yes
C(21) C(35) C(36) 117(1) . . . yes
C(35) C(36) C(37) 122(1) . . . yes
C(35) C(36) C(48) 118(1) . . . yes
C(37) C(36) C(48) 118(1) . . . yes
C(36) C(37) C(38) 125(1) . . . yes
C(36) C(37) C(42) 117(1) . . . yes
C(38) C(37) C(42) 117(1) . . . yes
C(37) C(38) C(39) 121(1) . . . yes
C(38) C(39) C(40) 120(1) . . . yes
C(39) C(40) C(41) 121(1) . . . yes
C(40) C(41) C(42) 115(1) . . . yes
O(2) C(42) C(37) 123(1) . . . yes
O(2) C(42) C(41) 113(1) . . . yes
C(37) C(42) C(41) 122(1) . . . yes
O(2) C(43) C(44) 117(1) . . . yes
O(2) C(43) C(48) 121(1) . . . yes
C(44) C(43) C(48) 120(1) . . . yes
C(43) C(44) C(45) 123(1) . . . yes
C(44) C(45) C(46) 115(1) . . . yes
C(45) C(46) C(47) 121(1) . . . yes
C(46) C(47) C(48) 122(1) . . . yes
C(36) C(48) C(43) 118(1) . . . yes
C(36) C(48) C(47) 127(1) . . . yes
C(43) C(48) C(47) 114(1) . . . yes
Cl(13) C(49) Cl(14) 129(2) . . . yes
Cl(15) C(50) Cl(15) 106(2) . . 2_555 yes
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
#------------------------------------------------------------------------------