# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

loop_
_publ_author_name
'Alan Sargeson'
'Kylie N. Brown'
'Rodney J. Geue'
'T. Hambley'
'David C. R. Hockless'
'A. David Rae'

_publ_contact_author_name        'Prof Alan Sargeson'
_publ_contact_author_address     
;
Research School of Chemistry
Australian National University
RSChem,ANU
School of Chemistry,University of S
Canberra
ACT
0200
AUSTRALIA
;

_publ_contact_author_email       SARGESON@RSC.ANU.EDU.AU

_publ_section_title              
;
Specificity inTemplate Syntheses of
Hexa-aza-macrobicyclic  Cages and Electrochemistry of
[Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+
;

_publ_section_references         
;
ENTER OTHER REFERENCES

Molecular Structure Corporation. (1992-1997). teXsan.
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.

Altomare, A., Cascarano, M.,
Giacovazzo, C., Guagliardi, A. (1993).
J. Appl. Cryst., 26, 343.

Coppens, P., Leiserowitz, L., and Rabinovich, D., (1965)
Acta Cryst., 18, 1035-1038.

Rae, A.D. RAELS96
Australian National University, Canberra, ACT 0200, Australia.

Rae, A.D. (1975).
Acta Crystallographica, A31, 560-570.

Rae, A.D. (1975).
Acta Crystallographica, A31, 570-574.
;

data_kb6
_database_code_CSD               202905
#------------------------------------------------------------------------------
_audit_creation_date             1999-09-23
_audit_creation_method           'by teXsan v1.8'
_audit_update_record             
;
?
;
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    
;
SIR92 (Altomare, et. al. 1993)
;
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   23.502(9)
_cell_length_b                   15.453(3)
_cell_length_c                   13.680(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.66(2)
_cell_angle_gamma                90
_cell_volume                     4360(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296.2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      19.0
_cell_measurement_theta_max      22.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c        '
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   1/2+x, 1/2+y,   +z'
'   +x,   -y, 1/2+z'
'   1/2+x, 1/2-y, 1/2+z'
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         1194.20
_chemical_formula_analytical     ?
_chemical_formula_sum            'C22 H54.123 Cl9.877 N6 O3.123 Pt Zn3 '
_chemical_formula_moiety         
;
(C22 H48 N6 Pt 4+)0.877, (C22 H47 N6 Pt 3+)0.123,
(Cl3 H2 O Zn 1-)2.123, (Cl4 Zn 2-)0.877, (H2 O) 
;
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             2356.06
_exptl_absorpt_coefficient_mu    5.454
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_correction_T_min  0.153

_exptl_special_details           
;
The scan width was (0.80+0.34tan\q)\% with an \w
scan speed of 4\% per minute
(up to 5 scans to achieve I/\s(I) > 10).
Stationary background counts were recorded at each end of the
scan, and the scan time:background time ratio was 2:1.
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      296.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q

_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        -1.66
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 0
0 2 0
1 1 3
_diffrn_reflns_number            4111
_reflns_number_total             4007
_reflns_number_gt                3276
_reflns_threshold_expression     I>3.00\s(I)
_diffrn_reflns_av_R_equivalents  0.01522
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      -0.04404
_diffrn_orient_matrix_UB_12      -0.01263
_diffrn_orient_matrix_UB_13      -0.00921
_diffrn_orient_matrix_UB_21      -0.00578
_diffrn_orient_matrix_UB_22      0.06268
_diffrn_orient_matrix_UB_23      0.01120
_diffrn_orient_matrix_UB_31      -0.01947
_diffrn_orient_matrix_UB_32      0.00998
_diffrn_orient_matrix_UB_33      -0.08204
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 88 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 216 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 39 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 12 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt 0 4 -2.352 8.388
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn 0 12 0.222 1.431
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pt(1) 0.5000 0.25005(2) 0.2500 0.03030(6) 1.000 . Uani d ?
Zn(1) 0.68662(6) 0.08466(9) 0.6568(1) 0.0529(4) 0.877(6) . Uani d ?
Zn(1') 0.6800(5) 0.1572(6) 0.6933(8) 0.053(3) 0.123 . Uiso d ?
Zn(2) 0.30418(6) 0.04219(7) -0.0653(1) 0.0506(3) 1.000 . Uani d ?
Zn(3) 0.42122(7) 0.60177(7) 0.2072(1) 0.0551(3) 1.000 . Uani d ?
Cl(11) 0.7066(1) 0.1672(2) 0.5382(2) 0.0555(7) 1.000 . Uani d ?
Cl(12) 0.5805(1) 0.1126(2) 0.6069(2) 0.0684(8) 1.000 . Uani d ?
CL(13') 0.691(1) 0.300(1) 0.761(2) 0.079(7) 0.123 . Uiso d ?
Cl(13) 0.7072(2) -0.0541(2) 0.6346(3) 0.084(1) 0.877 . Uani d ?
Cl(14) 0.7460(2) 0.1266(4) 0.8346(3) 0.120(2) 0.877 . Uani d ?
Cl(21) 0.4072(1) 0.0439(2) -0.0410(2) 0.0571(6) 1.000 . Uani d ?
Cl(22) 0.3037(1) 0.1008(2) 0.0852(2) 0.0637(7) 1.000 . Uani d ?
Cl(23) 0.2397(1) 0.1050(2) -0.2257(2) 0.0811(9) 1.000 . Uani d ?
Cl(31) 0.4276(1) 0.5156(2) 0.3434(2) 0.0579(7) 1.000 . Uani d ?
Cl(32) 0.4863(1) 0.5468(2) 0.1414(2) 0.0615(8) 1.000 . Uani d ?
Cl(33) 0.4415(2) 0.7402(2) 0.2484(2) 0.085(1) 1.000 . Uani d ?
O(1') 0.738(3) 0.063(3) 0.813(4) 0.063 0.123 PD Uiso d ?
O(2) 0.2740(4) -0.0754(5) -0.0676(7) 0.084(2) 1.000 . Uani d ?
O(3) 0.3263(4) 0.5814(6) 0.0881(6) 0.089(2) 1.000 . Uani d ?
O(4) 0.3065(7) 0.1557(9) 0.623(1) 0.165(6) 1.000 . Uani d ?
N(1) 0.5472(4) 0.3589(5) 0.2283(6) 0.043(2) 1.000 . Uani d ?
N(2) 0.5361(4) 0.2697(5) 0.4226(6) 0.038(2) 1.000 . Uani d ?
N(3) 0.4664(4) 0.2193(5) 0.0814(6) 0.036(2) 1.000 . Uani d ?
N(4) 0.4222(4) 0.3271(5) 0.2227(6) 0.040(2) 1.000 . Uani d ?
N(5) 0.5863(4) 0.1760(4) 0.2895(6) 0.039(2) 1.000 . Uani d ?
N(6) 0.4498(3) 0.1428(5) 0.2606(6) 0.039(2) 1.000 . Uani d ?
C(1) 0.6234(8) 0.2613(7) 0.057(1) 0.054(4) 1.000 . Uani d ?
C(2) 0.5846(6) 0.2570(5) 0.126(1) 0.043(3) 1.000 . Uani d ?
C(3) 0.5694(5) 0.3485(6) 0.1414(7) 0.043(2) 1.000 . Uani d ?
C(4) 0.6019(4) 0.4009(6) 0.3336(8) 0.053(2) 1.000 . Uani d ?
C(5) 0.5858(4) 0.4131(6) 0.4252(7) 0.048(2) 1.000 . Uani d ?
C(6) 0.6342(6) 0.4815(7) 0.508(1) 0.073(4) 1.000 . Uani d ?
C(7) 0.5903(4) 0.3293(6) 0.4832(7) 0.046(2) 1.000 . Uani d ?
C(8) 0.4829(5) 0.2914(7) 0.4500(7) 0.048(3) 1.000 . Uani d ?
C(9) 0.4227(8) 0.2422(6) 0.379(1) 0.048(3) 1.000 . Uani d ?
C(10) 0.3859(8) 0.2372(8) 0.443(1) 0.061(4) 1.000 . Uani d ?
C(11) 0.5182(4) 0.2077(6) 0.0490(7) 0.040(2) 1.000 . Uani d ?
C(12) 0.4160(4) 0.2761(6) -0.0047(7) 0.041(2) 1.000 . Uani d ?
C(13) 0.3600(4) 0.3032(6) 0.0138(7) 0.043(2) 1.000 . Uani d ?
C(14) 0.3087(4) 0.3461(7) -0.0913(7) 0.055(3) 1.000 . Uani d ?
C(15) 0.3807(4) 0.3670(6) 0.1070(7) 0.042(2) 1.000 . Uani d ?
C(16) 0.3801(5) 0.2901(7) 0.2667(7) 0.044(3) 1.000 . Uani d ?
C(17) 0.6235(5) 0.2078(6) 0.2320(8) 0.041(3) 1.000 . Uani d ?
C(18) 0.5822(4) 0.0798(5) 0.2825(7) 0.046(2) 1.000 . Uani d ?
C(19) 0.5443(5) 0.0420(6) 0.3321(7) 0.048(2) 1.000 . Uani d ?
C(20) 0.5588(6) -0.0591(6) 0.346(1) 0.071(4) 1.000 . Uani d ?
C(21) 0.4722(5) 0.0567(5) 0.2563(7) 0.047(2) 1.000 . Uani d ?
C(22) 0.4329(5) 0.1504(6) 0.3520(8) 0.045(2) 1.000 . Uani d ?
H(91) 0.5145 0.4020 0.1983 0.051 1.000 . Uiso c ?
H(92) 0.5517 0.2147 0.4556 0.046 1.000 . Uiso c ?
H(93) 0.4464 0.1641 0.0712 0.044 1.000 . Uiso c ?
H(94) 0.4418 0.3758 0.2691 0.048 1.000 . Uiso c ?
H(95) 0.6142 0.1875 0.3662 0.047 1.000 . Uiso c ?
H(96) 0.4090 0.1464 0.1949 0.047 1.000 . Uiso c ?
H(1a) 0.6321 0.2042 0.0418 0.065 1.000 . Uiso c ?
H(1b) 0.5982 0.2910 -0.0112 0.065 1.000 . Uiso c ?
H(1c) 0.6632 0.2911 0.0995 0.065 1.000 . Uiso c ?
H(3a) 0.6073 0.3824 0.1635 0.052 1.000 . Uiso c ?
H(3b) 0.5359 0.3692 0.0722 0.052 1.000 . Uiso c ?
H(4a) 0.6392 0.3651 0.3601 0.063 1.000 . Uiso c ?
H(4b) 0.6112 0.4559 0.3138 0.063 1.000 . Uiso c ?
H(5) 0.5428 0.4349 0.3951 0.058 1.000 . Uiso c ?
H(6a) 0.6773 0.4600 0.5381 0.088 1.000 . Uiso c ?
H(6b) 0.6306 0.5339 0.4689 0.088 1.000 . Uiso c ?
H(6c) 0.6242 0.4920 0.5662 0.088 1.000 . Uiso c ?
H(7a) 0.6290 0.3009 0.4953 0.055 1.000 . Uiso c ?
H(7b) 0.5925 0.3419 0.5529 0.055 1.000 . Uiso c ?
H(8a) 0.4971 0.2776 0.5260 0.057 1.000 . Uiso c ?
H(8b) 0.4738 0.3515 0.4385 0.057 1.000 . Uiso c ?
H(10a) 0.3764 0.2940 0.4569 0.073 1.000 . Uiso c ?
H(10b) 0.3467 0.2064 0.4000 0.073 1.000 . Uiso c ?
H(10c) 0.4114 0.2081 0.5112 0.073 1.000 . Uiso c ?
H(11a) 0.5020 0.2282 -0.0252 0.048 1.000 . Uiso c ?
H(11b) 0.5274 0.1477 0.0515 0.048 1.000 . Uiso c ?
H(12a) 0.3984 0.2462 -0.0738 0.049 1.000 . Uiso c ?
H(12b) 0.4371 0.3273 -0.0092 0.049 1.000 . Uiso c ?
H(13) 0.3421 0.2536 0.0300 0.051 1.000 . Uiso c ?
H(14a) 0.3263 0.3964 -0.1065 0.066 1.000 . Uiso c ?
H(14b) 0.2948 0.3069 -0.1519 0.066 1.000 . Uiso c ?
H(14c) 0.2728 0.3619 -0.0812 0.066 1.000 . Uiso c ?
H(15a) 0.4052 0.4112 0.0962 0.051 1.000 . Uiso c ?
H(15b) 0.3430 0.3914 0.1046 0.051 1.000 . Uiso c ?
H(16a) 0.3503 0.2503 0.2141 0.053 1.000 . Uiso c ?
H(16b) 0.3569 0.3355 0.2787 0.053 1.000 . Uiso c ?
H(17a) 0.6419 0.1589 0.2155 0.049 1.000 . Uiso c ?
H(17b) 0.6572 0.2447 0.2824 0.049 1.000 . Uiso c ?
H(18a) 0.5624 0.0636 0.2062 0.056 1.000 . Uiso c ?
H(18b) 0.6249 0.0570 0.3203 0.056 1.000 . Uiso c ?
H(19) 0.5572 0.0675 0.4029 0.057 1.000 . Uiso c ?
H(20a) 0.5336 -0.0856 0.3753 0.085 1.000 . Uiso c ?
H(20b) 0.5480 -0.0838 0.2758 0.085 1.000 . Uiso c ?
H(20c) 0.6036 -0.0683 0.3960 0.085 1.000 . Uiso c ?
H(21a) 0.4628 0.0455 0.1818 0.056 1.000 . Uiso c ?
H(21b) 0.4490 0.0170 0.2771 0.056 1.000 . Uiso c ?
H(22a) 0.4671 0.1255 0.4173 0.054 1.000 . Uiso c ?
H(22b) 0.3940 0.1190 0.3311 0.054 1.000 . Uiso c ?

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
Pt(1) 0.0329(1) 0.0309(1) 0.0238(1) -0.0014(1) 0.01094(9) -0.0011(1)
Zn(1) 0.0439(7) 0.0638(8) 0.0408(6) -0.0059(6) 0.0121(5) 0.0091(6)
Zn(2) 0.0427(5) 0.0488(6) 0.0499(6) -0.0015(5) 0.0138(5) -0.0063(5)
Zn(3) 0.0720(7) 0.0508(6) 0.0381(6) 0.0136(6) 0.0228(5) 0.0052(5)
Cl(11) 0.050(1) 0.069(2) 0.047(1) 0.007(1) 0.022(1) 0.013(1)
Cl(12) 0.049(1) 0.110(2) 0.043(1) 0.007(1) 0.019(1) 0.016(1)
Cl(13) 0.087(2) 0.060(2) 0.103(3) 0.001(2) 0.044(2) 0.012(2)
Cl(14) 0.103(3) 0.178(5) 0.035(1) -0.040(3) -0.003(2) 0.003(2)
Cl(21) 0.046(1) 0.061(1) 0.060(1) -0.005(1) 0.021(1) -0.025(1)
Cl(22) 0.057(1) 0.070(2) 0.068(2) -0.017(1) 0.033(1) -0.026(1)
Cl(23) 0.057(2) 0.113(2) 0.062(2) 0.026(2) 0.019(1) 0.027(2)
Cl(31) 0.076(2) 0.057(1) 0.048(1) 0.020(1) 0.036(1) 0.012(1)
Cl(32) 0.088(2) 0.049(1) 0.064(1) 0.010(1) 0.049(1) 0.008(1)
Cl(33) 0.140(3) 0.054(1) 0.053(2) 0.003(2) 0.040(2) -0.007(1)
O(2) 0.114(7) 0.049(3) 0.079(5) -0.025(4) 0.039(5) -0.011(4)
O(3) 0.070(3) 0.118(7) 0.058(5) 0.010(5) 0.014(3) 0.017(5)
O(4) 0.22(1) 0.20(1) 0.123(9) -0.10(1) 0.12(1) -0.057(9)
N(1) 0.055(5) 0.040(4) 0.034(4) -0.016(3) 0.021(3) -0.001(3)
N(2) 0.051(4) 0.032(3) 0.021(2) 0.004(3) 0.009(3) 0.005(3)
N(3) 0.039(4) 0.042(4) 0.026(2) -0.001(3) 0.014(3) -0.007(3)
N(4) 0.036(4) 0.051(5) 0.028(3) 0.014(3) 0.013(3) 0.004(3)
N(5) 0.036(4) 0.037(3) 0.035(4) 0.012(3) 0.010(3) 0.002(3)
N(6) 0.037(4) 0.036(3) 0.033(4) -0.007(2) 0.008(3) 0.003(3)
C(1) 0.064(8) 0.070(8) 0.047(8) -0.015(6) 0.042(7) -0.004(5)
C(2) 0.034(5) 0.046(5) 0.045(6) -0.006(3) 0.015(4) -0.005(3)
C(3) 0.042(5) 0.046(4) 0.035(5) 0.005(5) 0.013(4) 0.005(4)
C(4) 0.039(5) 0.059(6) 0.053(5) -0.014(4) 0.016(4) -0.027(4)
C(5) 0.038(4) 0.047(4) 0.050(5) 0.007(4) 0.013(4) 0.001(3)
C(6) 0.077(7) 0.064(7) 0.088(8) -0.034(6) 0.047(7) -0.048(6)
C(7) 0.042(5) 0.050(4) 0.032(4) 0.001(4) 0.005(4) -0.006(3)
C(8) 0.058(5) 0.054(6) 0.033(5) 0.007(5) 0.024(4) -0.005(4)
C(9) 0.066(7) 0.049(5) 0.025(5) -0.002(4) 0.018(4) 0.002(3)
C(10) 0.056(8) 0.080(9) 0.062(9) 0.013(6) 0.042(7) 0.006(6)
C(11) 0.039(5) 0.048(5) 0.033(5) -0.011(4) 0.018(4) -0.010(4)
C(12) 0.042(4) 0.047(5) 0.026(4) -0.001(3) 0.011(3) 0.001(3)
C(13) 0.040(4) 0.054(5) 0.034(4) -0.007(4) 0.018(3) 0.005(3)
C(14) 0.036(5) 0.083(7) 0.035(5) 0.004(5) 0.008(4) 0.008(4)
C(15) 0.042(5) 0.047(5) 0.031(3) 0.001(4) 0.012(3) 0.012(3)
C(16) 0.041(5) 0.063(6) 0.030(5) 0.011(5) 0.019(4) 0.010(4)
C(17) 0.044(5) 0.034(5) 0.049(5) -0.007(4) 0.026(4) -0.009(4)
C(18) 0.054(5) 0.035(3) 0.045(5) 0.010(4) 0.021(4) -0.001(4)
C(19) 0.062(4) 0.043(4) 0.031(4) 0.007(4) 0.017(3) 0.000(4)
C(20) 0.106(9) 0.042(4) 0.086(8) 0.006(5) 0.064(8) 0.018(5)
C(21) 0.060(4) 0.033(4) 0.043(5) -0.006(4) 0.021(4) 0.001(4)
C(22) 0.052(6) 0.048(4) 0.034(5) -0.014(5) 0.020(4) -0.003(4)
#------------------------------------------------------------------------------
_refine_special_details          
;
H atoms of the cation were placed at geometrically determined positions.
H atoms of anions and solvate  molecules were not located.
Refinement of a model with all coordinates transformed by (-x,-y,-z)
gave almost identical agreement factors.
The first anion appears to be disordered ZnCl4(2-) (occ = p) and
ZnCl3(H2O)-  (occ = 1-p) with Cl11 and Cl12 common to both species.
The relative occupancies were refined and restraints placed on
Zn1'-Cl13' and Zn1'-O1' distances.  The disorder above infers
p(cation)4+ and (1-p)(cation)3+; the latter being attained by
deprotonation of a N atom.  The (cation)3+ species is  consistant
with the orange colour of the bulk sample.  All N's in the structure
are tetrahedral and a H of occ 1.0 is attached to each in our model.
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0004|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3276
_refine_ls_number_parameters     416
_refine_ls_number_restraints     2
_refine_ls_number_constraints    5
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_all         0.0379
_refine_ls_wR_factor_ref         0.0364
_refine_ls_goodness_of_fit_all   1.619
_refine_ls_goodness_of_fit_ref   1.704
_refine_ls_shift/su_max          0.0500
_refine_ls_shift/su_mean         0.0560
_refine_diff_density_min         -0.56
_refine_diff_density_max         0.86
#------------------------------------------------------------------------------
_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
Pt(1) N(1) 2.113(9) . . yes
Pt(1) N(2) 2.11(1) . . yes
Pt(1) N(3) 2.102(9) . . yes
Pt(1) N(4) 2.059(9) . . yes
Pt(1) N(5) 2.159(9) . . yes
Pt(1) N(6) 2.079(9) . . yes
Zn(1) Zn(1') 1.27(1) . . yes
Zn(1) Cl(11) 2.282(3) . . yes
Zn(1) Cl(12) 2.288(4) . . yes
Zn(1) Cl(13) 2.252(5) . . yes
Zn(1) Cl(14) 2.242(5) . . yes
Zn(1) O(1') 1.91(5) . . yes
Zn(1') Cl(11) 2.49(1) . . yes
Zn(1') Cl(12) 2.16(1) . . yes
Zn(1') CL(13') 2.36(2) . . yes
Zn(1') Cl(14) 1.87(1) . . yes
Zn(1') O(1') 2.12(2) . . yes
Zn(2) Cl(21) 2.280(4) . . yes
Zn(2) Cl(22) 2.254(4) . . yes
Zn(2) Cl(23) 2.205(4) . . yes
Zn(2) O(2) 1.945(9) . . yes
Zn(3) Cl(31) 2.235(3) . . yes
Zn(3) Cl(32) 2.278(4) . . yes
Zn(3) Cl(33) 2.205(4) . . yes
Zn(3) O(3) 2.06(1) . . yes
Cl(14) O(1') 1.01(7) . . yes
N(1) C(3) 1.52(2) . . yes
N(1) C(4) 1.54(1) . . yes
N(1) H(91) 0.95 . . no
N(2) C(7) 1.47(1) . . yes
N(2) C(8) 1.50(2) . . yes
N(2) H(92) 0.95 . . no
N(3) C(11) 1.50(1) . . yes
N(3) C(12) 1.49(1) . . yes
N(3) H(93) 0.95 . . no
N(4) C(15) 1.53(1) . . yes
N(4) C(16) 1.50(2) . . yes
N(4) H(94) 0.95 . . no
N(5) C(17) 1.51(2) . . yes
N(5) C(18) 1.49(1) . . yes
N(5) H(95) 0.95 . . no
N(6) C(21) 1.44(1) . . yes
N(6) C(22) 1.49(1) . . yes
N(6) H(96) 0.95 . . no
C(1) C(2) 1.59(2) . . yes
C(1) H(1c) 0.95 . . no
C(1) H(1a) 0.95 . . no
C(1) H(1b) 0.95 . . no
C(2) C(3) 1.50(2) . . yes
C(2) C(11) 1.59(2) . . yes
C(2) C(17) 1.50(2) . . yes
C(3) H(3a) 0.95 . . no
C(3) H(3b) 0.95 . . no
C(4) C(5) 1.48(2) . . yes
C(4) H(4a) 0.95 . . no
C(4) H(4b) 0.95 . . no
C(5) C(6) 1.57(2) . . yes
C(5) C(7) 1.50(2) . . yes
C(5) H(5) 0.95 . . no
C(6) H(6c) 0.95 . . no
C(6) H(6a) 0.95 . . no
C(6) H(6b) 0.95 . . no
C(7) H(7b) 0.95 . . no
C(7) H(7a) 0.95 . . no
C(8) C(9) 1.48(2) . . yes
C(8) H(8a) 0.95 . . no
C(8) H(8b) 0.95 . . no
C(9) C(10) 1.49(3) . . yes
C(9) C(16) 1.56(2) . . yes
C(9) C(22) 1.51(2) . . yes
C(10) H(10a) 0.95 . . no
C(10) H(10b) 0.95 . . no
C(10) H(10c) 0.95 . . no
C(11) H(11b) 0.95 . . no
C(11) H(11a) 0.95 . . no
C(12) C(13) 1.51(2) . . yes
C(12) H(12a) 0.95 . . no
C(12) H(12b) 0.95 . . no
C(13) C(14) 1.52(2) . . yes
C(13) C(15) 1.50(2) . . yes
C(13) H(13) 0.95 . . no
C(14) H(14a) 0.95 . . no
C(14) H(14b) 0.95 . . no
C(14) H(14c) 0.95 . . no
C(15) H(15b) 0.95 . . no
C(15) H(15a) 0.95 . . no
C(16) H(16a) 0.95 . . no
C(16) H(16b) 0.95 . . no
C(17) H(17a) 0.95 . . no
C(17) H(17b) 0.95 . . no
C(18) C(19) 1.47(2) . . yes
C(18) H(18b) 0.95 . . no
C(18) H(18a) 0.95 . . no
C(19) C(20) 1.59(2) . . yes
C(19) C(21) 1.52(2) . . yes
C(19) H(19) 0.95 . . no
C(20) H(20a) 0.95 . . no
C(20) H(20b) 0.95 . . no
C(20) H(20c) 0.95 . . no
C(21) H(21a) 0.95 . . no
C(21) H(21b) 0.95 . . no
C(22) H(22b) 0.95 . . no
C(22) H(22a) 0.95 . . no
#------------------------------------------------------------------------------
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
N(1) Pt(1) N(2) 95.0(4) . . . yes
N(1) Pt(1) N(3) 88.4(4) . . . yes
N(1) Pt(1) N(4) 89.7(4) . . . yes
N(1) Pt(1) N(5) 87.9(4) . . . yes
N(1) Pt(1) N(6) 176.4(4) . . . yes
N(2) Pt(1) N(3) 175.1(5) . . . yes
N(2) Pt(1) N(4) 88.0(4) . . . yes
N(2) Pt(1) N(5) 88.3(4) . . . yes
N(2) Pt(1) N(6) 88.5(4) . . . yes
N(3) Pt(1) N(4) 95.6(4) . . . yes
N(3) Pt(1) N(5) 88.2(4) . . . yes
N(3) Pt(1) N(6) 88.2(4) . . . yes
N(4) Pt(1) N(5) 175.4(5) . . . yes
N(4) Pt(1) N(6) 89.4(4) . . . yes
N(5) Pt(1) N(6) 93.2(4) . . . yes
Zn(1') Zn(1) Cl(11) 83.8(5) . . . yes
Zn(1') Zn(1) Cl(12) 68.2(6) . . . yes
Zn(1') Zn(1) Cl(13) 166.2(6) . . . yes
Zn(1') Zn(1) Cl(14) 56.4(6) . . . yes
Zn(1') Zn(1) O(1') 81(2) . . . yes
Cl(11) Zn(1) Cl(12) 104.4(1) . . . yes
Cl(11) Zn(1) Cl(13) 107.8(2) . . . yes
Cl(11) Zn(1) Cl(14) 112.1(2) . . . yes
Cl(11) Zn(1) O(1') 131(3) . . . yes
Cl(12) Zn(1) Cl(13) 114.5(2) . . . yes
Cl(12) Zn(1) Cl(14) 106.9(2) . . . yes
Cl(12) Zn(1) O(1') 113(2) . . . yes
Cl(13) Zn(1) Cl(14) 111.1(3) . . . yes
Cl(13) Zn(1) O(1') 86(2) . . . yes
Cl(14) Zn(1) O(1') 27(2) . . . yes
Zn(1) Zn(1') Cl(11) 65.8(5) . . . yes
Zn(1) Zn(1') Cl(12) 78.9(6) . . . yes
Zn(1) Zn(1') CL(13') 166(1) . . . yes
Zn(1) Zn(1') Cl(14) 89.2(7) . . . yes
Zn(1) Zn(1') O(1') 63(2) . . . yes
Cl(11) Zn(1') Cl(12) 101.6(5) . . . yes
Cl(11) Zn(1') CL(13') 104.5(9) . . . yes
Cl(11) Zn(1') Cl(14) 118.3(6) . . . yes
Cl(11) Zn(1') O(1') 111(2) . . . yes
Cl(12) Zn(1') CL(13') 113.5(9) . . . yes
Cl(12) Zn(1') Cl(14) 128.9(6) . . . yes
Cl(12) Zn(1') O(1') 109(2) . . . yes
CL(13') Zn(1') Cl(14) 87(1) . . . yes
CL(13') Zn(1') O(1') 115(3) . . . yes
Cl(14) Zn(1') O(1') 29(2) . . . yes
Cl(21) Zn(2) Cl(22) 109.4(1) . . . yes
Cl(21) Zn(2) Cl(23) 108.4(2) . . . yes
Cl(21) Zn(2) O(2) 111.5(4) . . . yes
Cl(22) Zn(2) Cl(23) 115.5(2) . . . yes
Cl(22) Zn(2) O(2) 103.2(3) . . . yes
Cl(23) Zn(2) O(2) 108.9(4) . . . yes
Cl(31) Zn(3) Cl(32) 108.5(1) . . . yes
Cl(31) Zn(3) Cl(33) 116.4(1) . . . yes
Cl(31) Zn(3) O(3) 100.5(3) . . . yes
Cl(32) Zn(3) Cl(33) 111.0(2) . . . yes
Cl(32) Zn(3) O(3) 108.0(3) . . . yes
Cl(33) Zn(3) O(3) 111.7(4) . . . yes
Zn(1) Cl(11) Zn(1') 30.4(3) . . . yes
Zn(1) Cl(12) Zn(1') 32.9(3) . . . yes
Zn(1) Cl(14) Zn(1') 34.4(4) . . . yes
Zn(1) Cl(14) O(1') 58(3) . . . yes
Zn(1') Cl(14) O(1') 90(3) . . . yes
Zn(1) O(1') Zn(1') 36.1(6) . . . yes
Zn(1) O(1') Cl(14) 95(2) . . . yes
Zn(1') O(1') Cl(14) 62(1) . . . yes
Pt(1) N(1) C(3) 115.3(7) . . . yes
Pt(1) N(1) C(4) 117.6(7) . . . yes
Pt(1) N(1) H(91) 104.3 . . . no
C(3) N(1) C(4) 109.4(9) . . . yes
C(3) N(1) H(91) 104.3 . . . no
C(4) N(1) H(91) 104.3 . . . no
Pt(1) N(2) C(7) 119.7(8) . . . yes
Pt(1) N(2) C(8) 112.0(8) . . . yes
Pt(1) N(2) H(92) 105.0 . . . no
C(7) N(2) C(8) 108.7(9) . . . yes
C(7) N(2) H(92) 105.0 . . . no
C(8) N(2) H(92) 105.0 . . . no
Pt(1) N(3) C(11) 114.9(7) . . . yes
Pt(1) N(3) C(12) 118.2(7) . . . yes
Pt(1) N(3) H(93) 105.3 . . . no
C(11) N(3) C(12) 106.7(9) . . . yes
C(11) N(3) H(93) 105.3 . . . no
C(12) N(3) H(93) 105.3 . . . no
Pt(1) N(4) C(15) 119.3(7) . . . yes
Pt(1) N(4) C(16) 114.0(7) . . . yes
Pt(1) N(4) H(94) 103.6 . . . no
C(15) N(4) C(16) 110.6(9) . . . yes
C(15) N(4) H(94) 103.6 . . . no
C(16) N(4) H(94) 103.6 . . . no
Pt(1) N(5) C(17) 113.9(7) . . . yes
Pt(1) N(5) C(18) 119.3(8) . . . yes
Pt(1) N(5) H(95) 104.3 . . . no
C(17) N(5) C(18) 109.0(9) . . . yes
C(17) N(5) H(95) 104.3 . . . no
C(18) N(5) H(95) 104.3 . . . no
Pt(1) N(6) C(21) 120.1(7) . . . yes
Pt(1) N(6) C(22) 112.7(7) . . . yes
Pt(1) N(6) H(96) 103.7 . . . no
C(21) N(6) C(22) 110.9(9) . . . yes
C(21) N(6) H(96) 103.7 . . . no
C(22) N(6) H(96) 103.7 . . . no
C(2) C(1) H(1c) 109.5 . . . no
C(2) C(1) H(1a) 109.5 . . . no
C(2) C(1) H(1b) 109.5 . . . no
H(1c) C(1) H(1a) 109.5 . . . no
H(1c) C(1) H(1b) 109.5 . . . no
H(1a) C(1) H(1b) 109.5 . . . no
C(1) C(2) C(3) 107(1) . . . yes
C(1) C(2) C(11) 107(1) . . . yes
C(1) C(2) C(17) 110(1) . . . yes
C(3) C(2) C(11) 109(1) . . . yes
C(3) C(2) C(17) 114(1) . . . yes
C(11) C(2) C(17) 110(1) . . . yes
N(1) C(3) C(2) 114(1) . . . yes
N(1) C(3) H(3a) 108.3 . . . no
N(1) C(3) H(3b) 108.3 . . . no
C(2) C(3) H(3a) 108.3 . . . no
C(2) C(3) H(3b) 108.3 . . . no
H(3a) C(3) H(3b) 109.5 . . . no
N(1) C(4) C(5) 114(1) . . . yes
N(1) C(4) H(4a) 108.3 . . . no
N(1) C(4) H(4b) 108.3 . . . no
C(5) C(4) H(4a) 108.3 . . . no
C(5) C(4) H(4b) 108.3 . . . no
H(4a) C(4) H(4b) 109.5 . . . no
C(4) C(5) C(6) 108(1) . . . yes
C(4) C(5) C(7) 111(1) . . . yes
C(4) C(5) H(5) 109.1 . . . no
C(6) C(5) C(7) 111(1) . . . yes
C(6) C(5) H(5) 109.1 . . . no
C(7) C(5) H(5) 109.1 . . . no
C(5) C(6) H(6c) 109.5 . . . no
C(5) C(6) H(6a) 109.5 . . . no
C(5) C(6) H(6b) 109.5 . . . no
H(6c) C(6) H(6a) 109.5 . . . no
H(6c) C(6) H(6b) 109.5 . . . no
H(6a) C(6) H(6b) 109.5 . . . no
N(2) C(7) C(5) 115.0(9) . . . yes
N(2) C(7) H(7b) 108.1 . . . no
N(2) C(7) H(7a) 108.1 . . . no
C(5) C(7) H(7b) 108.1 . . . no
C(5) C(7) H(7a) 108.1 . . . no
H(7b) C(7) H(7a) 109.5 . . . no
N(2) C(8) C(9) 112(1) . . . yes
N(2) C(8) H(8a) 108.9 . . . no
N(2) C(8) H(8b) 108.9 . . . no
C(9) C(8) H(8a) 109.0 . . . no
C(9) C(8) H(8b) 108.9 . . . no
H(8a) C(8) H(8b) 109.5 . . . no
C(8) C(9) C(10) 106(1) . . . yes
C(8) C(9) C(16) 111(1) . . . yes
C(8) C(9) C(22) 115(2) . . . yes
C(10) C(9) C(16) 109(2) . . . yes
C(10) C(9) C(22) 107(1) . . . yes
C(16) C(9) C(22) 108(1) . . . yes
C(9) C(10) H(10a) 109.5 . . . no
C(9) C(10) H(10b) 109.5 . . . no
C(9) C(10) H(10c) 109.5 . . . no
H(10a) C(10) H(10b) 109.5 . . . no
H(10a) C(10) H(10c) 109.5 . . . no
H(10b) C(10) H(10c) 109.5 . . . no
N(3) C(11) C(2) 115(1) . . . yes
N(3) C(11) H(11b) 108.0 . . . no
N(3) C(11) H(11a) 108.0 . . . no
C(2) C(11) H(11b) 108.0 . . . no
C(2) C(11) H(11a) 108.0 . . . no
H(11b) C(11) H(11a) 109.5 . . . no
N(3) C(12) C(13) 117.0(9) . . . yes
N(3) C(12) H(12a) 107.6 . . . no
N(3) C(12) H(12b) 107.6 . . . no
C(13) C(12) H(12a) 107.6 . . . no
C(13) C(12) H(12b) 107.6 . . . no
H(12a) C(12) H(12b) 109.5 . . . no
C(12) C(13) C(14) 108.8(9) . . . yes
C(12) C(13) C(15) 111.8(9) . . . yes
C(12) C(13) H(13) 109.5 . . . no
C(14) C(13) C(15) 108(1) . . . yes
C(14) C(13) H(13) 109.5 . . . no
C(15) C(13) H(13) 109.5 . . . no
C(13) C(14) H(14a) 109.5 . . . no
C(13) C(14) H(14b) 109.5 . . . no
C(13) C(14) H(14c) 109.5 . . . no
H(14a) C(14) H(14b) 109.5 . . . no
H(14a) C(14) H(14c) 109.5 . . . no
H(14b) C(14) H(14c) 109.5 . . . no
N(4) C(15) C(13) 113.6(9) . . . yes
N(4) C(15) H(15b) 108.4 . . . no
N(4) C(15) H(15a) 108.4 . . . no
C(13) C(15) H(15b) 108.4 . . . no
C(13) C(15) H(15a) 108.4 . . . no
H(15b) C(15) H(15a) 109.5 . . . no
N(4) C(16) C(9) 110(1) . . . yes
N(4) C(16) H(16a) 109.4 . . . no
N(4) C(16) H(16b) 109.4 . . . no
C(9) C(16) H(16a) 109.3 . . . no
C(9) C(16) H(16b) 109.4 . . . no
H(16a) C(16) H(16b) 109.5 . . . no
N(5) C(17) C(2) 116(1) . . . yes
N(5) C(17) H(17a) 107.9 . . . no
N(5) C(17) H(17b) 107.9 . . . no
C(2) C(17) H(17a) 107.9 . . . no
C(2) C(17) H(17b) 107.9 . . . no
H(17a) C(17) H(17b) 109.5 . . . no
N(5) C(18) C(19) 113.6(9) . . . yes
N(5) C(18) H(18b) 108.4 . . . no
N(5) C(18) H(18a) 108.4 . . . no
C(19) C(18) H(18b) 108.4 . . . no
C(19) C(18) H(18a) 108.4 . . . no
H(18b) C(18) H(18a) 109.5 . . . no
C(18) C(19) C(20) 108(1) . . . yes
C(18) C(19) C(21) 110.4(9) . . . yes
C(18) C(19) H(19) 109.8 . . . no
C(20) C(19) C(21) 109(1) . . . yes
C(20) C(19) H(19) 109.8 . . . no
C(21) C(19) H(19) 109.8 . . . no
C(19) C(20) H(20a) 109.5 . . . no
C(19) C(20) H(20b) 109.5 . . . no
C(19) C(20) H(20c) 109.5 . . . no
H(20a) C(20) H(20b) 109.5 . . . no
H(20a) C(20) H(20c) 109.5 . . . no
H(20b) C(20) H(20c) 109.5 . . . no
N(6) C(21) C(19) 114.8(9) . . . yes
N(6) C(21) H(21a) 108.1 . . . no
N(6) C(21) H(21b) 108.1 . . . no
C(19) C(21) H(21a) 108.1 . . . no
C(19) C(21) H(21b) 108.1 . . . no
H(21a) C(21) H(21b) 109.5 . . . no
N(6) C(22) C(9) 115(1) . . . yes
N(6) C(22) H(22b) 108.2 . . . no
N(6) C(22) H(22a) 108.2 . . . no
C(9) C(22) H(22b) 108.2 . . . no
C(9) C(22) H(22a) 108.2 . . . no
H(22b) C(22) H(22a) 109.5 . . . no
#------------------------------------------------------------------------------
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
Cl(11) N(5) 3.22(1) . . no
Cl(11) C(7) 3.51(1) . . no
Cl(11) C(18) 3.58(1) . . no
Cl(12) N(2) 3.29(1) . . no
Cl(12) C(8) 3.57(1) . . no
Cl(12) C(22) 3.60(1) . . no
CL(13') O(2) 2.93(3) . 2_556 no
CL(13') C(7) 3.41(3) . . no
Cl(13) O(3) 3.18(1) . 4 no
Cl(14) O(3) 3.13(1) . 2_546 no
Cl(14) C(10) 3.57(2) . 4 no
Cl(21) N(3) 3.14(1) . . no
Cl(21) C(11) 3.41(1) . . no
Cl(21) C(22) 3.52(1) . 3_554 no
Cl(21) C(21) 3.60(1) . . no
Cl(22) N(6) 3.17(1) . . no
Cl(22) C(22) 3.54(1) . . no
Cl(22) C(21) 3.57(1) . . no
Cl(23) O(4) 3.24(1) . 1_554 no
Cl(23) C(1) 3.57(2) . 4_454 no
Cl(23) C(3) 3.59(1) . 4_454 no
Cl(31) N(4) 3.32(1) . . no
Cl(32) N(1) 3.20(1) . . no
Cl(32) C(4) 3.54(1) . . no
Cl(32) C(8) 3.59(1) . 3_564 no
Cl(33) O(4) 3.22(2) . 3_564 no
O(1') O(3) 3.33(7) . 2_546 no
O(2) O(4) 2.64(2) . 3_554 no
O(2) C(10) 3.58(2) . 3_554 no
O(3) C(15) 3.52(2) . . no
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt(1) N(1) C(3) C(2) . . . . -28(1) no
Pt(1) N(1) C(4) C(5) . . . . -45(1) no
Pt(1) N(2) C(7) C(5) . . . . 44(1) no
Pt(1) N(2) C(8) C(9) . . . . 37(1) no
Pt(1) N(3) C(11) C(2) . . . . -25(1) no
Pt(1) N(3) C(12) C(13) . . . . -44(1) no
Pt(1) N(4) C(15) C(13) . . . . 49(1) no
Pt(1) N(4) C(16) C(9) . . . . 37(1) no
Pt(1) N(5) C(17) C(2) . . . . -25(1) no
Pt(1) N(5) C(18) C(19) . . . . -44(1) no
Pt(1) N(6) C(21) C(19) . . . . 48(1) no
Pt(1) N(6) C(22) C(9) . . . . 30(1) no
Zn(1) Zn(1') Cl(14) O(1') . . . . -21(5) no
Zn(1) Zn(1') O(1') Cl(14) . . . . 156(5) no
Zn(1) Cl(11) Zn(1') Cl(12) . . . . -72.1(5) no
Zn(1) Cl(11) Zn(1') CL(13') . . . . 170(1) no
Zn(1) Cl(11) Zn(1') Cl(14) . . . . 74.9(7) no
Zn(1) Cl(11) Zn(1') O(1') . . . . 44(3) no
Zn(1) Cl(12) Zn(1') Cl(11) . . . . 62.2(5) no
Zn(1) Cl(12) Zn(1') CL(13') . . . . 174(1) no
Zn(1) Cl(12) Zn(1') Cl(14) . . . . -79.8(9) no
Zn(1) Cl(12) Zn(1') O(1') . . . . -56(2) no
Zn(1) Cl(14) Zn(1') Cl(11) . . . . -61.7(6) no
Zn(1) Cl(14) Zn(1') Cl(12) . . . . 75.0(8) no
Zn(1) Cl(14) Zn(1') CL(13') . . . . -167(1) no
Zn(1) Cl(14) Zn(1') O(1') . . . . 21(5) no
Zn(1) Cl(14) O(1') Zn(1') . . . . -14(3) no
Zn(1) O(1') Zn(1') Cl(11) . . . . -46(2) no
Zn(1) O(1') Zn(1') Cl(12) . . . . 66(2) no
Zn(1) O(1') Zn(1') CL(13') . . . . -165(1) no
Zn(1) O(1') Zn(1') Cl(14) . . . . -156(5) no
Zn(1) O(1') Cl(14) Zn(1') . . . . 14(3) no
Zn(1') Zn(1) Cl(14) O(1') . . . . 155(5) no
Zn(1') Zn(1) O(1') Cl(14) . . . . -21(4) no
Zn(1') Cl(11) Zn(1) Cl(12) . . . . 65.5(6) no
Zn(1') Cl(11) Zn(1) Cl(13) . . . . -172.4(6) no
Zn(1') Cl(11) Zn(1) Cl(14) . . . . -49.9(6) no
Zn(1') Cl(11) Zn(1) O(1') . . . . -73(3) no
Zn(1') Cl(12) Zn(1) Cl(11) . . . . -77.1(6) no
Zn(1') Cl(12) Zn(1) Cl(13) . . . . 165.3(6) no
Zn(1') Cl(12) Zn(1) Cl(14) . . . . 41.8(6) no
Zn(1') Cl(12) Zn(1) O(1') . . . . 70(3) no
Zn(1') Cl(14) Zn(1) Cl(11) . . . . 65.8(7) no
Zn(1') Cl(14) Zn(1) Cl(12) . . . . -48.0(7) no
Zn(1') Cl(14) Zn(1) Cl(13) . . . . -173.5(7) no
Zn(1') Cl(14) Zn(1) O(1') . . . . -155(5) no
Zn(1') O(1') Zn(1) Cl(11) . . . . 74(2) no
Zn(1') O(1') Zn(1) Cl(12) . . . . -62(1) no
Zn(1') O(1') Zn(1) Cl(13) . . . . -176.4(8) no
Zn(1') O(1') Zn(1) Cl(14) . . . . 21(4) no
Cl(11) Zn(1) Zn(1') Cl(12) . . . . 108.2(3) no
Cl(11) Zn(1) Zn(1') CL(13') . . . . -47(5) no
Cl(11) Zn(1) Zn(1') Cl(14) . . . . -121.8(4) no
Cl(11) Zn(1) Zn(1') O(1') . . . . -133(3) no
Cl(11) Zn(1) Cl(14) O(1') . . . . -139(5) no
Cl(11) Zn(1) O(1') Cl(14) . . . . 53(6) no
Cl(11) Zn(1') Zn(1) Cl(12) . . . . -108.2(3) no
Cl(11) Zn(1') Zn(1) Cl(13) . . . . 148(2) no
Cl(11) Zn(1') Zn(1) Cl(14) . . . . 121.8(4) no
Cl(11) Zn(1') Zn(1) O(1') . . . . 133(3) no
Cl(11) Zn(1') Cl(14) O(1') . . . . -83(5) no
Cl(11) Zn(1') O(1') Cl(14) . . . . 110(4) no
Cl(12) Zn(1) Zn(1') CL(13') . . . . -155(5) no
Cl(12) Zn(1) Zn(1') Cl(14) . . . . 130.0(6) no
Cl(12) Zn(1) Zn(1') O(1') . . . . 119(3) no
Cl(12) Zn(1) Cl(14) O(1') . . . . 107(5) no
Cl(12) Zn(1) O(1') Cl(14) . . . . -83(5) no
Cl(12) Zn(1') Zn(1) Cl(13) . . . . -104(2) no
Cl(12) Zn(1') Zn(1) Cl(14) . . . . -130.0(6) no
Cl(12) Zn(1') Zn(1) O(1') . . . . -119(3) no
Cl(12) Zn(1') Cl(14) O(1') . . . . 54(5) no
Cl(12) Zn(1') O(1') Cl(14) . . . . -138(4) no
CL(13') Zn(1') Zn(1) Cl(13) . . . . 101(5) no
CL(13') Zn(1') Zn(1) Cl(14) . . . . 75(5) no
CL(13') Zn(1') Zn(1) O(1') . . . . 86(6) no
CL(13') Zn(1') Cl(14) O(1') . . . . 172(5) no
CL(13') Zn(1') O(1') Cl(14) . . . . -9(5) no
Cl(13) Zn(1) Zn(1') Cl(14) . . . . 26(3) no
Cl(13) Zn(1) Zn(1') O(1') . . . . 15(4) no
Cl(13) Zn(1) Cl(14) O(1') . . . . -19(5) no
Cl(13) Zn(1) O(1') Cl(14) . . . . 163(5) no
Cl(14) Zn(1) Zn(1') O(1') . . . . -11(3) no
Cl(14) Zn(1') Zn(1) O(1') . . . . 11(3) no
N(1) Pt(1) N(2) C(7) . . . . -14.7(9) no
N(1) Pt(1) N(2) C(8) . . . . 114.3(8) no
N(1) Pt(1) N(3) C(11) . . . . 57.0(9) no
N(1) Pt(1) N(3) C(12) . . . . -70.4(8) no
N(1) Pt(1) N(4) C(15) . . . . 66.7(8) no
N(1) Pt(1) N(4) C(16) . . . . -159.5(8) no
N(1) Pt(1) N(5) C(17) . . . . -30.0(7) no
N(1) Pt(1) N(5) C(18) . . . . -161.1(8) no
N(1) Pt(1) N(6) C(21) . . . . 91(8) no
N(1) Pt(1) N(6) C(22) . . . . -135(7) no
N(1) C(3) C(2) C(1) . . . . -166(1) no
N(1) C(3) C(2) C(11) . . . . 79(2) no
N(1) C(3) C(2) C(17) . . . . -44(2) no
N(1) C(4) C(5) C(6) . . . . -162(1) no
N(1) C(4) C(5) C(7) . . . . 77(1) no
N(2) Pt(1) N(1) C(3) . . . . 146.2(9) no
N(2) Pt(1) N(1) C(4) . . . . 14.9(9) no
N(2) Pt(1) N(3) C(11) . . . . -76(6) no
N(2) Pt(1) N(3) C(12) . . . . 156(6) no
N(2) Pt(1) N(4) C(15) . . . . 161.7(9) no
N(2) Pt(1) N(4) C(16) . . . . -64.5(8) no
N(2) Pt(1) N(5) C(17) . . . . -125.0(8) no
N(2) Pt(1) N(5) C(18) . . . . 103.8(8) no
N(2) Pt(1) N(6) C(21) . . . . -105.6(8) no
N(2) Pt(1) N(6) C(22) . . . . 27.9(8) no
N(2) C(7) C(5) C(4) . . . . -76(1) no
N(2) C(7) C(5) C(6) . . . . 164(1) no
N(2) C(8) C(9) C(10) . . . . 156(1) no
N(2) C(8) C(9) C(16) . . . . -86(1) no
N(2) C(8) C(9) C(22) . . . . 37(2) no
N(3) Pt(1) N(1) C(3) . . . . -30.2(9) no
N(3) Pt(1) N(1) C(4) . . . . -161.5(9) no
N(3) Pt(1) N(2) C(7) . . . . 119(6) no
N(3) Pt(1) N(2) C(8) . . . . -112(6) no
N(3) Pt(1) N(4) C(15) . . . . -21.7(9) no
N(3) Pt(1) N(4) C(16) . . . . 112.1(8) no
N(3) Pt(1) N(5) C(17) . . . . 58.5(8) no
N(3) Pt(1) N(5) C(18) . . . . -72.7(8) no
N(3) Pt(1) N(6) C(21) . . . . 70.7(8) no
N(3) Pt(1) N(6) C(22) . . . . -155.7(8) no
N(3) C(11) C(2) C(1) . . . . -163(1) no
N(3) C(11) C(2) C(3) . . . . -48(2) no
N(3) C(11) C(2) C(17) . . . . 78(1) no
N(3) C(12) C(13) C(14) . . . . -170(1) no
N(3) C(12) C(13) C(15) . . . . 71(1) no
N(4) Pt(1) N(1) C(3) . . . . -125.8(9) no
N(4) Pt(1) N(1) C(4) . . . . 102.9(8) no
N(4) Pt(1) N(2) C(7) . . . . -104.2(9) no
N(4) Pt(1) N(2) C(8) . . . . 24.8(8) no
N(4) Pt(1) N(3) C(11) . . . . 146.6(8) no
N(4) Pt(1) N(3) C(12) . . . . 19.2(9) no
N(4) Pt(1) N(5) C(17) . . . . -88(5) no
N(4) Pt(1) N(5) C(18) . . . . 140(5) no
N(4) Pt(1) N(6) C(21) . . . . 166.4(8) no
N(4) Pt(1) N(6) C(22) . . . . -60.1(8) no
N(4) C(15) C(13) C(12) . . . . -72(1) no
N(4) C(15) C(13) C(14) . . . . 168.3(9) no
N(4) C(16) C(9) C(8) . . . . 41(2) no
N(4) C(16) C(9) C(10) . . . . 158(1) no
N(4) C(16) C(9) C(22) . . . . -86(1) no
N(5) Pt(1) N(1) C(3) . . . . 58.1(8) no
N(5) Pt(1) N(1) C(4) . . . . -73.2(9) no
N(5) Pt(1) N(2) C(7) . . . . 73.1(8) no
N(5) Pt(1) N(2) C(8) . . . . -157.9(8) no
N(5) Pt(1) N(3) C(11) . . . . -30.9(8) no
N(5) Pt(1) N(3) C(12) . . . . -158.3(8) no
N(5) Pt(1) N(4) C(15) . . . . 125(5) no
N(5) Pt(1) N(4) C(16) . . . . -101(5) no
N(5) Pt(1) N(6) C(21) . . . . -17.4(8) no
N(5) Pt(1) N(6) C(22) . . . . 116.2(8) no
N(5) C(17) C(2) C(1) . . . . -163(1) no
N(5) C(17) C(2) C(3) . . . . 77(2) no
N(5) C(17) C(2) C(11) . . . . -46(2) no
N(5) C(18) C(19) C(20) . . . . -166(1) no
N(5) C(18) C(19) C(21) . . . . 75(1) no
N(6) Pt(1) N(1) C(3) . . . . -51(8) no
N(6) Pt(1) N(1) C(4) . . . . 178(7) no
N(6) Pt(1) N(2) C(7) . . . . 166.4(9) no
N(6) Pt(1) N(2) C(8) . . . . -64.6(8) no
N(6) Pt(1) N(3) C(11) . . . . -124.2(9) no
N(6) Pt(1) N(3) C(12) . . . . 108.4(8) no
N(6) Pt(1) N(4) C(15) . . . . -109.9(9) no
N(6) Pt(1) N(4) C(16) . . . . 23.9(8) no
N(6) Pt(1) N(5) C(17) . . . . 146.6(8) no
N(6) Pt(1) N(5) C(18) . . . . 15.5(8) no
N(6) C(21) C(19) C(18) . . . . -78(1) no
N(6) C(21) C(19) C(20) . . . . 164(1) no
N(6) C(22) C(9) C(8) . . . . -80(2) no
N(6) C(22) C(9) C(10) . . . . 162(1) no
N(6) C(22) C(9) C(16) . . . . 45(2) no
C(2) C(3) N(1) C(4) . . . . 107(1) no
C(2) C(11) N(3) C(12) . . . . 108(1) no
C(2) C(17) N(5) C(18) . . . . 111(1) no
C(3) N(1) C(4) C(5) . . . . -179(1) no
C(5) C(7) N(2) C(8) . . . . -86(1) no
C(7) N(2) C(8) C(9) . . . . 172(1) no
C(9) C(16) N(4) C(15) . . . . 175(1) no
C(9) C(22) N(6) C(21) . . . . 168(1) no
C(11) N(3) C(12) C(13) . . . . -175.7(9) no
C(13) C(15) N(4) C(16) . . . . -86(1) no
C(17) N(5) C(18) C(19) . . . . -177.6(9) no
C(19) C(21) N(6) C(22) . . . . -87(1) no
#------------------------------------------------------------------------------
loop_
_geom_bond_atom_site_label_d
_geom_bond_atom_site_label_h
_geom_contact_atom_site_label_a
_geom_bond_distance_dh
_geom_contact_distance_ha
_geom_contact_distance_da
_geom_angle_dha
_geom_contact_site_symmetry_a
N(1) H(91) Cl(32) 0.95 2.36 3.21(1) 148.4 .
N(2) H(92) Cl(12) 0.95 2.42 3.29(1) 151.0 .
N(3) H(93) Cl(21) 0.95 2.30 3.14(1) 146.6 .
N(4) H(94) Cl(31) 0.95 2.48 3.32(1) 148.0 .
N(5) H(95) Cl(11) 0.95 2.34 3.22(1) 154.7 .
N(6) H(96) Cl(22) 0.95 2.31 3.18(1) 151.5 .
N(1) H(91) N(4) 0.95 2.62 2.95(1) 100.6 .
N(3) H(93) N(6) 0.95 2.58 2.91(1) 101.1 .
N(5) H(95) N(2) 0.95 2.63 2.98(1) 101.9 .

data_PTTRIIMINE
_database_code_CSD               205497
#------------------------------------------------------------------------------
_audit_creation_date             1999-06-03
_audit_creation_method           'by teXsan v1.8'
_audit_update_record             
;
?
;
#------------------------------------------------------------------------------

#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_structure_solution    
;
SIR92 (Altomare, et. al. 1993)
;
_computing_structure_refinement  'RAELS96, (Rae, 1996)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                   14.724(5)
_cell_length_b                   14.724(5)
_cell_length_c                   55.80(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10476(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    294.2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
#------------------------------------------------------------------------------
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,1/2+z
5 x,x-y,1/2+z
6 -x+y,y,1/2+z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 y,x,1/2-z
11 -x,-x+y,1/2-z
12 x-y,-y,1/2-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3-y,2/3-x,7/6+z
17 1/3+x,2/3+x-y,7/6+z
18 1/3-x+y,2/3+y,7/6+z
19 1/3-x,2/3-y,2/3-z
20 1/3+y,2/3-x+y,2/3-z
21 1/3+x-y,2/3+x,2/3-z
22 1/3+y,2/3+x,7/6-z
23 1/3-x,2/3-x+y,7/6-z
24 1/3+x-y,2/3-y,7/6-z
25 2/3+x,1/3+y,1/3+z
26 2/3-y,1/3+x-y,1/3+z
27 2/3-x+y,1/3-x,1/3+z
28 2/3-y,1/3-x,5/6+z
29 2/3+x,1/3+x-y,5/6+z
30 2/3-x+y,1/3+y,5/6+z
31 2/3-x,1/3-y,1/3-z
32 2/3+y,1/3-x+y,1/3-z
33 2/3+x-y,1/3+x,1/3-z
34 2/3+y,1/3+x,5/6-z
35 2/3-x,1/3-x+y,5/6-z
36 2/3+x-y,1/3-y,5/6-z
#------------------------------------------------------------------------------

_publ_section_exptl_prep         
;
ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      'not measured'
_chemical_formula_weight         967.98
_chemical_formula_analytical     ?
_chemical_formula_sum            'C22 H46 Cl7 N6 O2 Pt1 Zn1.5 '
_chemical_formula_moiety         
'(C22 H42 N6 Pt 4+), (Cl4 Zn 2-)1.5, (Cl 1-), 2(H2 O)'
_chemical_formula_structural     ?
_chemical_compound_source        ?
_exptl_crystal_F_000             5736.00
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Coppens et al (1965)
;
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.108
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      294.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device_type  Nonius-CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_standards_number         3
_diffrn_standards_decay_%        -8.1
_diffrn_reflns_number            6497
_reflns_number_total             2066
_reflns_number_gt                1480
_reflns_threshold_expression     I>3.00\s(I)
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         2.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_reduction_process 'Lp corrections applied'
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 264 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 552 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 24 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 84 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 72 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt 0 12 -2.352 8.388
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn 0 18 0.222 1.431
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pt1 0.0000 0.0000 0.36249(1) 0.0256(3) 1.0 . Uani d ?
N1 0.1066(6) -0.0081(5) 0.3847(1) 0.033(2) 1.0 . Uani d ?
N2 0.1175(5) 0.1100(5) 0.3407(1) 0.031(2) 1.0 . Uani d ?
C1 0.0000 0.0000 0.4462(4) 0.063(7) 1.0 . Uani d ?
C2 0.0000 0.0000 0.4180(4) 0.040(5) 1.0 . Uani d ?
C3 0.0691(7) -0.0439(7) 0.4097(2) 0.038(2) 1.0 . Uani d ?
C4 0.2015(6) 0.0207(6) 0.3793(2) 0.039(2) 1.0 . Uani d ?
C5 0.2558(7) 0.0720(7) 0.3570(2) 0.041(2) 1.0 . Uani d ?
C6 0.3733(8) 0.1252(9) 0.3586(2) 0.065(3) 1.0 . Uani d ?
C7 0.2256(7) 0.1542(7) 0.3497(2) 0.045(2) 1.0 . Uani d ?
C8 0.1108(8) 0.0746(7) 0.3151(2) 0.036(2) 1.0 . Uani d ?
C9 0.0000 0.0000 0.3066(3) 0.032(4) 1.0 . Uani d ?
C10 0.0000 0.0000 0.2791(4) 0.047(5) 1.0 . Uani d ?
Zn1 0.0326(2) 0.3212(2) 0.2380(1) 0.082(2) 0.5 . Uani d ?
Cl1 0.0045(5) 0.4514(3) 0.2471(1) 0.061(2) 0.5 . Uani d ?
Cl2 0.1088(7) 0.2874(8) 0.2681(1) 0.205(7) 0.5 . Uani d ?
Cl3 0.1399(5) 0.3721(5) 0.2066(1) 0.109(3) 0.5 . Uani d ?
Cl4 -0.1121(4) 0.1815(4) 0.2255(1) 0.165(6) 0.5 . Uani d ?
Cl5 0.1556(6) 0.3219(6) 0.3226(2) 0.063(3) 0.3333 . Uani d ?
O1 0.1472(38) 0.3197(38) 0.3285(13) 0.063(3) 0.1667 . Uani d ?
O2 0.2889(10) 0.2566(8) 0.2585(2) 0.084(6) 0.5 . Uani d ?
H1(O1) 0.1357 0.3111 0.3108 0.063 0.1667 . Uani c ?
H2(O1) 0.2223 0.3719 0.3319 0.063 0.1667 . Uani c ?
H1(O2) 0.2224 0.2588 0.2599 0.084 0.5 . Uani c ?
H2(O2) 0.2797 0.2027 0.2463 0.084 0.5 . Uani c ?
H1(N2) 0.1046 0.1705 0.3400 0.031 1.0 . Uani c ?
H1(C1) -0.0449 0.0285 0.4522 0.063 1.0 . Uani c ?
H1(C3) 0.1309 -0.0184 0.4207 0.038 1.0 . Uani c ?
H2(C3) 0.0278 -0.1222 0.4101 0.038 1.0 . Uani c ?
H1(C4) 0.2430 0.0070 0.3915 0.039 1.0 . Uani c ?
H1(C5) 0.2319 0.0177 0.3441 0.041 1.0 . Uani c ?
H1(C6) 0.4049 0.1583 0.3429 0.065 1.0 . Uani c ?
H2(C6) 0.3988 0.1805 0.3713 0.065 1.0 . Uani c ?
H3(C6) 0.3944 0.0723 0.3628 0.065 1.0 . Uani c ?
H1(C7) 0.2336 0.1982 0.3641 0.045 1.0 . Uani c ?
H2(C7) 0.2749 0.1994 0.3369 0.045 1.0 . Uani c ?
H1(C8) 0.1527 0.0384 0.3135 0.036 1.0 . Uani c ?
H2(C8) 0.1417 0.1380 0.3045 0.036 1.0 . Uani c ?
H1(C10) -0.0725 -0.0488 0.2731 0.047 1.0 . Uani c ?

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
Pt1 0.0212(4) 0.0212(4) 0.0345(5) 0.0106(2) 0.000 0.000
N1 0.033(3) 0.026(3) 0.039(3) 0.013(3) -0.004(3) -0.001(3)
N2 0.020(3) 0.028(3) 0.042(3) 0.011(2) 0.001(2) 0.002(3)
C1 0.082(9) 0.082(9) 0.026(8) 0.041(5) 0.000 0.000
C2 0.044(7) 0.044(7) 0.033(9) 0.022(3) 0.000 0.000
C3 0.045(5) 0.037(4) 0.035(4) 0.023(4) -0.004(3) 0.000(3)
C4 0.032(4) 0.034(4) 0.056(5) 0.021(3) -0.012(4) -0.007(4)
C5 0.041(4) 0.051(5) 0.047(5) 0.035(4) 0.007(3) 0.004(4)
C6 0.038(5) 0.080(7) 0.078(7) 0.031(5) 0.002(5) 0.005(5)
C7 0.032(4) 0.033(5) 0.058(5) 0.008(4) 0.003(4) -0.010(4)
C8 0.034(5) 0.033(4) 0.038(5) 0.014(4) 0.000(4) 0.000(3)
C9 0.029(5) 0.029(5) 0.038(8) 0.015(3) 0.000 0.000
C10 0.053(7) 0.053(7) 0.036(9) 0.026(3) 0.000 0.000
Zn1 0.069(2) 0.071(2) 0.114(5) 0.040(2) -0.010(1) -0.015(2)
Cl1 0.050(2) 0.070(2) 0.064(4) 0.031(2) -0.003(2) -0.015(2)
Cl2 0.324(12) 0.165(5) 0.199(8) 0.176(7) -0.083(6) 0.012(4)
Cl3 0.081(5) 0.098(3) 0.146(7) 0.043(3) 0.013(3) -0.055(3)
Cl4 0.065(3) 0.078(2) 0.334(13) 0.022(2) 0.010(4) -0.072(3)
Cl5 0.050(4) 0.023(3) 0.116(6) 0.018(3) 0.044(4) 0.030(4)
O1 0.050(4) 0.023(3) 0.116(6) 0.018(3) 0.044(4) 0.030(4)
O2 0.070(7) 0.070(7) 0.087(13) 0.017(7) 0.027(4) -0.027(4)
H1(O1) 0.050 0.023 0.116 0.018 0.044 0.030
H2(O1) 0.050 0.023 0.116 0.018 0.044 0.030
H1(O2) 0.070 0.070 0.087 0.017 0.027 -0.027
H2(O2) 0.070 0.070 0.087 0.017 0.027 -0.027
H1(N2) 0.020 0.028 0.042 0.011 0.001 0.002
H1(C1) 0.082 0.082 0.026 0.041 0.000 0.000
H1(C3) 0.045 0.037 0.035 0.023 -0.004 0.000
H2(C3) 0.045 0.037 0.035 0.023 -0.004 0.000
H1(C4) 0.032 0.034 0.056 0.021 -0.012 -0.007
H1(C5) 0.041 0.051 0.047 0.035 0.007 0.004
H1(C6) 0.038 0.080 0.078 0.031 0.002 0.005
H2(C6) 0.038 0.080 0.078 0.031 0.002 0.005
H3(C6) 0.038 0.080 0.078 0.031 0.002 0.005
H1(C7) 0.032 0.033 0.058 0.008 0.003 -0.010
H2(C7) 0.032 0.033 0.058 0.008 0.003 -0.010
H1(C8) 0.034 0.033 0.038 0.014 0.000 0.000
H2(C8) 0.034 0.033 0.038 0.014 0.000 0.000
H1(C10) 0.053 0.053 0.036 0.026 0.000 0.000
#------------------------------------------------------------------------------
_refine_special_details          
;
Hydrogen atoms were given the same thermal parameters as the atoms to which 
they were attached. They were included in chemically sensible positions 
which were recalculated each refinement cycle.
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      'w = 1/[\s^2^(Fo) + 0.0016|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         1480
_refine_ls_number_parameters     137
_refine_ls_number_restraints     7
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_all         0.1020
_refine_ls_wR_factor_ref         0.0880
_refine_ls_goodness_of_fit_all   1.932
_refine_ls_goodness_of_fit_ref   1.964
_refine_ls_shift/esd_max         0.1
_refine_ls_shift/esd_mean        0.04
_refine_diff_density_min         -0.8
_refine_diff_density_max         1.2
#------------------------------------------------------------------------------
_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
N1 Pt1 2.050(7) . . yes
N2 Pt1 2.072(6) . . yes
C2 C1 1.575(27) . . yes
C3 N1 1.497(11) . . yes
C3 C2 1.525(12) . . yes
C4 N1 1.277(10) . . yes
C5 C4 1.470(12) . . yes
C6 C5 1.503(13) . . yes
C7 N2 1.475(11) . . yes
C7 C5 1.538(13) . . yes
C8 N2 1.508(11) . . yes
C9 C8 1.517(11) . . yes
C10 C9 1.533(27) . . yes
Cl1 Zn1 2.214(4) . . yes
Cl2 Zn1 2.210(5) . . yes
Cl3 Zn1 2.224(7) . . yes
Cl4 Zn1 2.207(5) . . yes
Cl5 Cl2 3.106(12) . . yes
O1 Cl2 3.414(70) . . yes
O2 Cl2 2.954(14) . . yes
Cl4 O2 2.840(7) . 2_555 yes
O2 Cl4 2.840(7) . 3_555 yes
N2 Cl5 3.052(10) . . yes
N2 O1 2.972(52) . . yes
N2 Cl5 3.115(10) . 19_555 yes
N2 O1 3.113(50) . 19_555 yes
O1 Cl4 3.049(70) . 11_555 yes
Cl4 O1 3.049(70) . 11_555 yes
Cl4 Cl5 3.978(12) . 29_454 yes
Cl4 O1 3.681(69) . 29_454 yes
Cl2 Cl5 4.343(12) . 19_555 yes
Cl4 Cl5 2.742(12) . 11_555 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
N1 Pt1 N2 92.1(3) . . . yes
N1 Pt1 N1 87.2(3) . . 2_555 yes
N2 Pt1 N2 89.0(3) . . 2_555 yes
N1 Pt1 N2 178.7(2) . . 2_555 yes
N1 Pt1 N2 91.7(3) . . 3_555 yes
Pt1 N1 C3 115.3(6) . . . yes
Pt1 N1 C4 125.5(6) . . . yes
C3 N1 C4 119.0(7) . . . yes
Pt1 N2 C7 116.0(5) . . . yes
Pt1 N2 C8 113.7(5) . . . yes
C7 N2 C8 110.3(6) . . . yes
C1 C2 C3 107.6(8) . . . yes
N1 C3 C2 109.9(10) . . . yes
N1 C4 C5 126.4(8) . . . yes
C4 C5 C6 113.9(8) . . . yes
C4 C5 C7 109.3(6) . . . yes
C6 C5 C7 108.5(8) . . . yes
N2 C7 C5 114.6(7) . . . yes
N2 C8 C9 114.0(9) . . . yes
C8 C9 C10 108.2(8) . . . yes
Cl1 Zn1 Cl2 110.9(3) . . . yes
Cl1 Zn1 Cl3 107.3(3) . . . yes
Cl1 Zn1 Cl4 111.6(3) . . . yes
Cl2 Zn1 Cl3 108.6(3) . . . yes
Cl2 Zn1 Cl4 113.1(3) . . . yes
Cl3 Zn1 Cl4 104.9(3) . . . yes
Zn1 Cl2 Cl5 143.5(4) . . . yes
Zn1 Cl2 O1 141.9(9) . . . yes
Zn1 Cl2 O2 119.5(4) . . . yes
Cl5 Cl2 O2 93.5(3) . . . yes
O1 Cl2 O2 95.8(9) . . . yes
Pt1 N2 Cl5 130.4(3) . . . yes
C3 N2 Cl5 136.4(3) . . . yes
C4 N2 Cl5 139.3(3) . . . yes
Pt1 N2 O1 125.3(12) . . . yes
C3 N2 O1 130.1(14) . . . yes
C4 N2 O1 136.0(12) . . . yes
Pt1 N2 Cl5 119.7(3) . . 19_555 yes
C3 N2 Cl5 114.0(3) . . 19_555 yes
C4 N2 Cl5 118.5(3) . . 19_555 yes
Pt1 N2 O1 125.4(12) . . 19_555 yes
C3 N2 O1 120.1(13) . . 19_555 yes
C4 N2 O1 122.3(11) . . 19_555 yes
N2 Cl5 Cl2 104.1(3) . . . yes
N2 Cl5 Cl2 99.1(3) . 19_555 19_555 yes
N2 O1 Cl2 92.8(16) . 19_555 19_555 yes
Cl2 O2 Cl4 126.3(4) . . 3_555 yes
Cl4 O2 Cl2 126.3(4) . 2_555 2_555 yes
N2 Cl5 Cl4 105.0(3) . . 11_555 yes
N2 O1 Cl4 99.6(17) . . 11_555 yes
N2 Cl5 Cl4 79.8(3) . 19_555 11_555 yes
N2 O1 Cl4 84.8(14) . 19_555 11_555 yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 Pt1 N2 155.7(5) . . . . no
C4 N1 Pt1 N2 -19.6(7) . . . . no
C7 N2 Pt1 N1 -9.4(6) . . . . no
C8 N2 Pt1 N1 120.0(5) . . . . no
C2 C3 N1 Pt1 -37.0(8) . . . . no
C2 C3 N1 C4 138.6(8) . . . . no
C5 C4 N1 Pt1 4.6(12) . . . . no
C5 C4 N1 C3 -170.5(8) . . . . no
C5 C7 N2 Pt1 52.7(8) . . . . no
C5 C7 N2 C8 -78.3(8) . . . . no
C9 C8 N2 Pt1 30.4(8) . . . . no
C9 C8 N2 C7 162.7(7) . . . . no
N1 C3 C2 C1 202.2(5) . . . . no
C6 C5 C4 N1 162.5(9) . . . . no
C7 C5 C4 N1 41.1(12) . . . . no
N2 C7 C5 C4 -72.1(9) . . . . no
N2 C7 C5 C6 163.2(8) . . . . no
C10 C9 C8 N2 -198.9(5) . . . . no
O1 Cl2 Zn1 Cl1 21.1(15) . . . . no
O1 Cl2 Zn1 Cl3 138.8(14) . . . . no
O1 Cl2 Zn1 Cl4 -105.1(14) . . . . no