data_global

_journal_coden_Cambridge      182


loop_
_publ_author_name
;
D. O'Hare
;
'Kim, Jong-Young'
'Norquist, Alexander J.'

_publ_contact_author_name     	
;
Prof Dermot O'Hare  
;
_publ_contact_author_address 
;
Inorganic Chemistry Lab
University of Oxford
South Parks Rd
Oxford
OX1 3QR
UNITED KINGDOM
;

_publ_contact_author_email       'DERMOT.OHARE@CHEM.OX.AC.UK'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
The First Organically Templated Thorium Compounds, 
[C4N2H12]0.5[ThF5] and [C5N2H14][ThF6]*0.5H2O	
;


data_CRYSTALS_cifa 
_database_code_CSD                  189998
_audit_creation_date        02-05-04
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    8.9255(3)
_cell_angle_alpha                 90
_cell_length_b                    7.2633(3)
_cell_angle_beta                  105.054(2)
_cell_length_c                    8.9504(4)
_cell_angle_gamma                 90
_cell_volume                         560.3
_symmetry_cell_setting            'Monoclinic ' 
_symmetry_space_group_name_H-M    'P 1 21/c 1 ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'-x,y+1/2,-z+1/2'
'x,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
'Th  '   -8.1270    8.8700   35.5645    0.5634
23.4219    3.4620   12.7473   17.8309    4.8070   99.1722   13.4314
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'F   '    0.0140    0.0100    3.5392   10.2825
2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C2 H6 F5 N1 Th1 '
_chemical_formula_moiety          ' C2 H6 F5 N1 Th1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight            371.10
_cell_measurement_reflns_used         1212
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    4
_exptl_crystal_description        ' plate ' 
_exptl_crystal_colour             ' yellow ' 
_exptl_crystal_size_min           0.04 
_exptl_crystal_size_mid           0.04 
_exptl_crystal_size_max           0.06 
_exptl_crystal_density_diffrn     4.399 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              608.716 
_exptl_absorpt_coefficient_mu     26.630 
# Sheldrick geometric definitions 0.34 0.34 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
SIR92 (Altomare et al, 1994) 
; 
_diffrn_measurement_method        ω 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.34 
_exptl_absorpt_correction_T_max   0.34 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             2356 
_reflns_number_total              1265 
_diffrn_reflns_av_R_equivalents   0.04 
# Number of reflections with Friedels Law is 1265 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 1279 
_diffrn_measured_fraction_theta_max 0.989 
_reflns_number_gt                 1031 
_diffrn_reflns_theta_min          5.47 
_diffrn_reflns_theta_max          27.44 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_reflns_limit_h_min               -11 
_reflns_limit_h_max               11 
_reflns_limit_k_min               0 
_reflns_limit_k_max               9 
_reflns_limit_l_min               0 
_reflns_limit_l_max               11 
_refine_diff_density_min          -1.62 
_refine_diff_density_max          1.30 
_reflns_threshold_expression      >3.00σ(I)
_refine_ls_number_reflns          1031 
_refine_ls_number_parameters      83 
_refine_ls_R_factor_gt            0.0246 
_refine_ls_wR_factor_ref          0.0607 
_refine_ls_goodness_of_fit_ref    0.8263 
_refine_ls_shift/su_max           0.000191 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
8.34     12.1     6.37     2.23    0.586    
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., 
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution 
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
TH1 TH 0.43082(3) 0.35332(4) 0.15524(3) 0.0046 1.0000 Uani 
F4 F 0.3924(6) 0.2969(7) 0.4041(6) 0.0125 1.0000 Uani 
F2 F 0.3773(6) 0.0373(7) 0.1777(5) 0.0112 1.0000 Uani 
F1 F 0.6352(6) 0.4259(7) 0.0446(6) 0.0111 1.0000 Uani 
F3 F 0.6486(6) 0.1540(7) 0.2633(6) 0.0110 1.0000 Uani 
F5 F 0.1664(6) 0.3520(7) 0.0829(6) 0.0152 1.0000 Uani 
N1 N 0.0826(9) -0.1636(11) 0.0685(9) 0.0151 1.0000 Uani 
C2 C 0.0304(9) -0.0253(12) 0.1671(9) 0.0100 1.0000 Uani 
C1 C -0.113(1) 0.0752(13) 0.0727(9) 0.0125 1.0000 Uani 
H5 H 0.0054 -0.0890 0.2571 0.0113 1.0000 Uiso 
H6 H 0.1158 0.0662 0.2074 0.0113 1.0000 Uiso 
H4 H -0.1441 0.1721 0.1380 0.0160 1.0000 Uiso 
H3 H -0.1999 -0.0157 0.0388 0.0160 1.0000 Uiso 
H1 H 0.1766 -0.2298 0.1309 0.0188 1.0000 Uiso 
H2 H -0.0025 -0.2555 0.0288 0.0188 1.0000 Uiso 
_refine_ls_extinction_coef 3.9(7) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Th1 . Th1 2_665 3.9459(5)    yes
Th1 . F4 . 2.376(5)    yes
Th1 . F4 4_554 2.441(5)    yes
Th1 . F2 . 2.364(5)    yes
Th1 . F2 3_655 2.371(5)    yes
Th1 . F1 . 2.351(5)    yes
Th1 . F1 2_665 2.360(5)    yes
Th1 . F3 . 2.415(5)    yes
Th1 . F3 3_655 2.464(5)    yes
Th1 . F5 . 2.279(5)    yes
N1 . C2 . 1.489(11)    yes
N1 . C1 2_555 1.502(11)    yes
N1 . H1 . 1.002    no
N1 . H2 . 1.005    no
C2 . C1 . 1.523(12)    yes
C2 . H5 . 1.003    no
C2 . H6 . 1.005    no
C1 . H4 . 1.000    no
C1 . H3 . 1.005    no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Th1 2_665 Th1 . F4 . 154.32(12)    yes
Th1 2_665 Th1 . F4 4_554 65.66(12)    yes
F4 . Th1 . F4 4_554 140.0(1)    yes
Th1 2_665 Th1 . F2 . 133.75(12)    yes
F4 . Th1 . F2 . 70.80(17)    yes
F4 4_554 Th1 . F2 . 70.19(17)    yes
Th1 2_665 Th1 . F2 3_655 80.38(12)    yes
F4 . Th1 . F2 3_655 76.27(17)    yes
F4 4_554 Th1 . F2 3_655 137.57(17)    yes
F2 . Th1 . F2 3_655 128.48(12)    yes
Th1 2_665 Th1 . F1 . 33.18(12)    yes
F4 . Th1 . F1 . 138.65(17)    yes
F4 4_554 Th1 . F1 . 69.58(17)    yes
F2 . Th1 . F1 . 116.72(18)    yes
F2 3_655 Th1 . F1 . 68.09(18)    yes
Th1 2_665 Th1 . F1 2_665 33.03(11)    yes
F4 . Th1 . F1 2_665 139.39(17)    yes
F4 4_554 Th1 . F1 2_665 70.03(17)    yes
F2 . Th1 . F1 2_665 135.09(17)    yes
F2 3_655 Th1 . F1 2_665 95.29(17)    yes
Th1 2_665 Th1 . F3 . 103.84(12)    yes
F4 . Th1 . F3 . 79.53(17)    yes
F4 4_554 Th1 . F3 . 90.39(17)    yes
F2 . Th1 . F3 . 62.82(16)    yes
F2 3_655 Th1 . F3 . 73.20(17)    yes
Th1 2_665 Th1 . F3 3_655 84.06(11)    yes
F4 . Th1 . F3 3_655 75.68(17)    yes
F4 4_554 Th1 . F3 3_655 133.32(17)    yes
F2 . Th1 . F3 3_655 139.06(17)    yes
F2 3_655 Th1 . F3 3_655 61.98(17)    yes
Th1 2_665 Th1 . F5 . 107.01(13)    yes
F4 . Th1 . F5 . 82.80(18)    yes
F4 4_554 Th1 . F5 . 81.31(17)    yes
F2 . Th1 . F5 . 78.64(17)    yes
F2 3_655 Th1 . F5 . 134.94(18)    yes
F1 . Th1 . F1 2_665 66.22(19)    yes
F1 . Th1 . F3 . 70.81(16)    yes
F1 2_665 Th1 . F3 . 136.67(16)    yes
F1 . Th1 . F3 3_655 103.91(17)    yes
F1 2_665 Th1 . F3 3_655 65.64(17)    yes
F3 . Th1 . F3 3_655 132.55(9)    yes
F1 . Th1 . F5 . 137.80(18)    yes
F1 2_665 Th1 . F5 . 75.59(17)    yes
F3 . Th1 . F5 . 141.03(17)    yes
F3 3_655 Th1 . F5 . 74.42(17)    yes
Th1 . F4 . Th1 4_555 157.0(2)    yes
Th1 . F2 . Th1 3_645 118.2(2)    yes
Th1 . F1 . Th1 2_665 113.78(19)    yes
Th1 . F3 . Th1 3_645 112.7(2)    yes
C2 . N1 . C1 2_555 111.2(7)    yes
C2 . N1 . H1 . 109.790    no
C1 2_555 N1 . H1 . 111.541    no
C2 . N1 . H2 . 109.490    no
C1 2_555 N1 . H2 . 105.709    no
H1 . N1 . H2 . 108.967    no
N1 . C2 . C1 . 109.9(7)    yes
N1 . C2 . H5 . 109.507    no
C1 . C2 . H5 . 109.683    no
N1 . C2 . H6 . 109.536    no
C1 . C2 . H6 . 109.334    no
H5 . C2 . H6 . 108.850    no
N1 2_555 C1 . C2 . 111.3(7)    yes
N1 2_555 C1 . H4 . 109.257    no
C2 . C1 . H4 . 109.554    no
N1 2_555 C1 . H3 . 108.710    no
C2 . C1 . H3 . 108.938    no
H4 . C1 . H3 . 109.004    no

data_CRYSTALS_cif 
_database_code_CSD                  189999
_audit_creation_date        02-12-08
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    6.8048(2)
_cell_angle_alpha                 90
_cell_length_b                    17.6478(6)
_cell_angle_beta                  90
_cell_length_c                    17.7611(7)
_cell_angle_gamma                 90
_cell_volume                        2132.9
_symmetry_cell_setting            'Orthorhombic ' 
_symmetry_space_group_name_H-M    'P c n b ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'-x+1/2,y,z+1/2'
'x+1/2,-y,-z+1/2'
'x+1/2,-y+1/2,z+1/2'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y+1/2,z'
'x,y+1/2,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'Th  '   -8.1270    8.8700   35.5645    0.5634
23.4219    3.4620   12.7473   17.8309    4.8070   99.1722   13.4314
'International_Tables_Vol_IV_Table_2.2B'
'F   '    0.0140    0.0100    3.5392   10.2825
2.6412    4.2944    1.5170    0.2615    1.0243   26.1476    0.2776
'International_Tables_Vol_IV_Table_2.2B'
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C5 H14 F6 N2 O0.50 Th1 '
_chemical_formula_moiety          ' C5 H14 F6 N2 O0.50 Th1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight            456.21
_cell_measurement_reflns_used         2682
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    8
_exptl_crystal_description        ' plate ' 
_exptl_crystal_colour             ' colorless ' 
_exptl_crystal_size_min           0.02 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_max           0.14 
_exptl_crystal_density_diffrn     2.841 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              1585.162 
_exptl_absorpt_coefficient_mu     14.039 
# Sheldrick geometric definitions 0.33 0.76 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
SHELXS 86 (Sheldrick, 1986) 
; 
_diffrn_measurement_method        ω 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.33 
_exptl_absorpt_correction_T_max   0.76 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             4797 
_reflns_number_total              2423 
_diffrn_reflns_av_R_equivalents   0.03 
# Number of reflections with Friedels Law is 2423 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 2441 
_diffrn_measured_fraction_theta_max 0.993 
_reflns_number_gt                 1683 
_diffrn_reflns_theta_min          5.12 
_diffrn_reflns_theta_max          27.46 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_reflns_limit_h_min               0 
_reflns_limit_h_max               8 
_reflns_limit_k_min               0 
_reflns_limit_k_max               22 
_reflns_limit_l_min               0 
_reflns_limit_l_max               22 
_refine_diff_density_min          -1.41 
_refine_diff_density_max          1.72 
_reflns_threshold_expression      >3.00σ(I)
_refine_ls_number_reflns          1683 
_refine_ls_number_parameters      142 
_refine_ls_R_factor_gt            0.0301 
_refine_ls_wR_factor_ref          0.0739 
_refine_ls_goodness_of_fit_ref    0.8380 
_refine_ls_shift/su_max           0.000128 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
11.9     17.8     10.2     3.88     1.13    
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Sheldrick, G.M. (1986). SHELXS86. Program for the solution of 
crystal structures. Univ. of Gottingen, Federal Republic of Germany. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
TH1 TH 0.07915(4) 0.035451(15) 0.282378(15) 0.0154 1.0000 Uani 
F2 F 0.3752(7) 0.0789(3) 0.2239(3) 0.0244 1.0000 Uani 
F1 F 0.0204(8) -0.0114(4) 0.4021(3) 0.0401 1.0000 Uani 
F4 F -0.2608(8) 0.0555(3) 0.3006(3) 0.0243 1.0000 Uani 
F5 F 0.3754(7) -0.0194(3) 0.3305(3) 0.0235 1.0000 Uani 
F3 F 0.0202(9) 0.1511(3) 0.2244(4) 0.0395 1.0000 Uani 
F6 F 0.1612(11) 0.1276(4) 0.3633(4) 0.0562 1.0000 Uani 
O1 O 0.0000 0.2500 0.4374(9) 0.1645 1.0000 Uani 
N1 N -0.2964(14) 0.2367(5) 0.2374(6) 0.0478 1.0000 Uani 
N2 N -0.2948(16) 0.0008(9) 0.4871(6) 0.0702 1.0000 Uani 
C1 C -0.4109(17) 0.2254(6) 0.3048(6) 0.0393 1.0000 Uani 
C4 C -0.409(2) 0.0687(8) 0.4739(6) 0.0488 1.0000 Uani 
C2 C -0.4038(16) 0.2273(5) 0.1650(6) 0.0369 1.0000 Uani 
C5 C -0.4028(16) -0.0717(8) 0.4824(6) 0.0456 1.0000 Uani 
C3 C -0.277(5) 0.2414(16) 0.1044(13) 0.0630 0.5000 Uani 
C6 C -0.315(7) 0.129(3) 0.4890(19) 0.1197 0.5000 Uani 
H6 H -0.3282 0.2373 0.3503 0.0483 1.0000 Uiso 
H5 H -0.4522 0.1708 0.3075 0.0483 1.0000 Uiso 
H1 H -0.2389 0.2892 0.2392 0.0393 1.0000 Uiso 
H2 H -0.1825 0.1993 0.2384 0.0393 1.0000 Uiso 
H11 H -0.4385 0.0642 0.4187 0.0605 1.0000 Uiso 
H7 H -0.4528 0.1738 0.1583 0.0462 1.0000 Uiso 
H13 H -0.3171 -0.1139 0.5032 0.0576 1.0000 Uiso 
H12 H -0.4310 -0.0834 0.4282 0.0576 1.0000 Uiso 
H8 H -0.3428 0.2340 0.0548 0.0771 0.5000 Uiso 
H9 H -0.2182 0.2929 0.1073 0.0771 0.5000 Uiso 
H10 H -0.1607 0.2031 0.1062 0.0771 0.5000 Uiso 
H14 H -0.1804 0.1331 0.4603 0.1162 0.5000 Uiso 
H15 H -0.2812 0.1369 0.5436 0.1162 0.5000 Uiso 
H16 H -0.3881 0.1779 0.4721 0.1162 0.5000 Uiso 
H3 H -0.2349 0.0051 0.5391 0.0600 1.0000 Uiso 
H4 H -0.1826 -0.0001 0.4496 0.0600 1.0000 Uiso 
H17 H 0.0425 0.2043 0.4111 0.0500 1.0000 Uiso 
_refine_ls_extinction_coef 18.9(35) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Th1 . Th1 4_455 3.8033(2)    yes
Th1 . Th1 4_555 3.8033(2)    yes
Th1 . F2 . 2.393(5)    yes
Th1 . F2 4_455 2.452(5)    yes
Th1 . F1 . 2.316(5)    yes
Th1 . F4 . 2.362(5)    yes
Th1 . F4 4_555 2.436(5)    yes
Th1 . F5 . 2.394(5)    yes
Th1 . F5 4_455 2.454(5)    yes
Th1 . F3 . 2.322(6)    yes
Th1 . F6 . 2.241(6)    yes
O1 . H17 . 0.976    no
O1 . H17 7_555 0.976    no
N1 . C1 . 1.442(15)    yes
N1 . C2 . 1.487(15)    yes
N1 . H1 . 1.007    no
N1 . H2 . 1.018    no
N2 . C4 . 1.449(19)    yes
N2 . C5 . 1.477(19)    yes
N2 . H3 . 1.013    no
N2 . H4 . 1.014    no
C1 . C1 7_455 1.49(2)    yes
C1 . H6 . 1.007    no
C1 . H5 . 1.005    no
C4 . C5 2_456 1.498(16)    yes
C4 . C6 . 1.27(5)    yes
C4 . H11 . 1.004    no
C2 . C2 7_455 1.53(2)    yes
C2 . C3 . 1.40(3)    yes
C2 . H7 . 1.010    no
C5 . H13 . 1.016    no
C5 . H12 . 1.003    no
C3 . H8 . 0.995    no
C3 . H9 . 0.996    no
C3 . H10 . 1.044    no
C6 . H14 . 1.050    no
C6 . H15 . 1.007    no
C6 . H16 . 1.039    no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Th1 4_455 Th1 . Th1 4_555 126.914(15)    yes
Th1 4_455 Th1 . F2 . 136.67(13)    yes
Th1 4_555 Th1 . F2 . 38.84(11)    yes
Th1 4_455 Th1 . F2 4_455 37.73(12)    yes
Th1 4_555 Th1 . F2 4_455 102.81(12)    yes
F2 . Th1 . F2 4_455 136.12(9)    yes
Th1 4_455 Th1 . F1 . 90.33(14)    yes
Th1 4_555 Th1 . F1 . 108.34(15)    yes
F2 . Th1 . F1 . 131.17(19)    yes
F2 4_455 Th1 . F1 . 69.5(2)    yes
Th1 4_455 Th1 . F4 . 38.26(12)    yes
Th1 4_555 Th1 . F4 . 165.17(12)    yes
F2 . Th1 . F4 . 146.67(16)    yes
F2 4_455 Th1 . F4 . 64.88(17)    yes
F1 . Th1 . F4 . 76.06(19)    yes
Th1 4_455 Th1 . F4 4_555 90.01(12)    yes
Th1 4_555 Th1 . F4 4_555 36.90(12)    yes
F2 . Th1 . F4 4_555 64.69(17)    yes
F2 4_455 Th1 . F4 4_555 71.52(17)    yes
F1 . Th1 . F4 4_555 113.4(2)    yes
Th1 4_455 Th1 . F5 . 136.74(12)    yes
Th1 4_555 Th1 . F5 . 38.89(12)    yes
F2 . Th1 . F5 . 64.89(17)    yes
F2 4_455 Th1 . F5 . 99.21(16)    yes
F1 . Th1 . F5 . 70.93(19)    yes
Th1 4_455 Th1 . F5 4_455 37.77(12)    yes
Th1 4_555 Th1 . F5 4_455 102.73(12)    yes
F2 . Th1 . F5 4_455 99.10(17)    yes
F2 4_455 Th1 . F5 4_455 63.13(17)    yes
F1 . Th1 . F5 4_455 127.68(18)    yes
Th1 4_455 Th1 . F3 . 90.04(15)    yes
Th1 4_555 Th1 . F3 . 108.04(15)    yes
F2 . Th1 . F3 . 70.78(19)    yes
F2 4_455 Th1 . F3 . 127.30(19)    yes
F1 . Th1 . F3 . 133.7(2)    yes
Th1 4_455 Th1 . F6 . 131.0(2)    yes
Th1 4_555 Th1 . F6 . 102.1(2)    yes
F2 . Th1 . F6 . 80.6(2)    yes
F2 4_455 Th1 . F6 . 140.1(2)    yes
F1 . Th1 . F6 . 73.3(3)    yes
F4 . Th1 . F4 4_555 128.27(15)    yes
F4 . Th1 . F5 . 146.76(16)    yes
F4 4_555 Th1 . F5 . 64.72(17)    yes
F4 . Th1 . F5 4_455 64.90(17)    yes
F4 4_555 Th1 . F5 4_455 71.48(17)    yes
F5 . Th1 . F5 4_455 136.1(1)    yes
F4 . Th1 . F3 . 76.09(19)    yes
F4 4_555 Th1 . F3 . 112.9(2)    yes
F5 . Th1 . F3 . 131.25(18)    yes
F5 4_455 Th1 . F3 . 69.0(2)    yes
F4 . Th1 . F6 . 92.7(2)    yes
F4 4_555 Th1 . F6 . 139.0(2)    yes
F5 . Th1 . F6 . 81.6(2)    yes
F5 4_455 Th1 . F6 . 138.5(2)    yes
F3 . Th1 . F6 . 71.9(3)    yes
Th1 . F2 . Th1 4_555 103.43(18)    yes
Th1 . F4 . Th1 4_455 104.84(19)    yes
Th1 . F5 . Th1 4_555 103.35(18)    yes
H17 . O1 . H17 7_555 122.800    no
C1 . N1 . C2 . 115.8(9)    yes
C1 . N1 . H1 . 108.019    no
C2 . N1 . H1 . 108.727    no
C1 . N1 . H2 . 107.876    no
C2 . N1 . H2 . 108.574    no
H1 . N1 . H2 . 107.507    no
C4 . N2 . C5 . 116.1(10)    yes
C4 . N2 . H3 . 107.603    no
C5 . N2 . H3 . 108.527    no
C4 . N2 . H4 . 108.102    no
C5 . N2 . H4 . 108.881    no
H3 . N2 . H4 . 107.316    no
N1 . C1 . C1 7_455 111.1(7)    yes
N1 . C1 . H6 . 109.615    no
C1 7_455 C1 . H6 . 109.445    no
N1 . C1 . H5 . 108.844    no
C1 7_455 C1 . H5 . 109.328    no
H6 . C1 . H5 . 108.513    no
N2 . C4 . C5 2_456 113.8(11)    yes
N2 . C4 . C6 . 112.8(25)    yes
C5 2_456 C4 . C6 . 106.9(24)    yes
N2 . C4 . H11 . 101.561    no
C5 2_456 C4 . H11 . 109.927    no
C6 . C4 . H11 . 111.797    no
N1 . C2 . C2 7_455 111.2(6)    yes
N1 . C2 . C3 . 110.1(14)    yes
C2 7_455 C2 . C3 . 115.6(14)    yes
N1 . C2 . H7 . 111.574    no
C2 7_455 C2 . H7 . 101.882    no
C3 . C2 . H7 . 106.147    no
N2 . C5 . C4 2_456 111.3(11)    yes
N2 . C5 . H13 . 109.191    no
C4 2_456 C5 . H13 . 109.079    no
N2 . C5 . H12 . 109.172    no
C4 2_456 C5 . H12 . 109.982    no
H13 . C5 . H12 . 108.003    no
C2 . C3 . H8 . 112.540    no
C2 . C3 . H9 . 111.763    no
H8 . C3 . H9 . 110.190    no
C2 . C3 . H10 . 109.227    no
H8 . C3 . H10 . 106.449    no
H9 . C3 . H10 . 106.337    no
C4 . C6 . H14 . 113.188    no
C4 . C6 . H15 . 115.577    no
H14 . C6 . H15 . 105.104    no
C4 . C6 . H16 . 113.027    no
H14 . C6 . H16 . 102.866    no
H15 . C6 . H16 . 105.926    no
