#------------------------------------------------------------------------------
#$Date: 2017-05-24 05:01:22 +0300 (Wed, 24 May 2017) $
#$Revision: 196921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/30/7043075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043075
loop_
_publ_author_name
'Jin, Guo-Xin'
'Guo, Bei-Bei'
'Lin, Yue-Jian'
_publ_section_title
;
 Controllable Construction of Half-sandwich Octanuclear Cages Based on
 Pyridyl-substituted Ligands with Conjugated Centers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00836H
_journal_year                    2017
_chemical_formula_sum            'C164 H184 Cl8 F24 N8 O30 Rh8 S8'
_chemical_formula_weight         4566.54
_chemical_name_common            6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.18(2)
_cell_angle_beta                 94.641(13)
_cell_angle_gamma                100.406(14)
_cell_formula_units_Z            1
_cell_length_a                   12.4501(15)
_cell_length_b                   19.268(5)
_cell_length_c                   21.042(3)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.02
_cell_measurement_theta_min      2.79
_cell_volume                     4771.8(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49252
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        67.493
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    8.076
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       rod
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (two and a half triflate anions, two 
 methanol and one water molecules) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;
_refine_diff_density_max         3.912
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         15567
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0807P)²+120.3857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12492
_reflns_number_total             15567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00836h2.cif
_cod_data_source_block           6
_cod_original_cell_volume        4771.9(15)
_cod_database_code               7043075
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.159
_shelx_estimated_absorpt_t_max   0.738
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.07595(8) 0.24727(6) 0.66656(5) 0.0462(3) Uani 1 1 d . . . . .
Rh2 Rh 0.16763(8) 0.16586(6) 0.64509(5) 0.0465(3) Uani 1 1 d . . . . .
Rh3 Rh 0.68307(9) 0.27488(6) 1.22491(5) 0.0558(3) Uani 1 1 d . . . . .
Rh4 Rh 0.51261(11) 0.41143(8) 1.23829(8) 0.0831(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1257(3) 0.28663(18) 0.69111(17) 0.0505(7) Uani 1 1 d . . . . .
Cl2 Cl -0.0314(3) 0.12781(19) 0.61566(16) 0.0512(8) Uani 1 1 d . . . . .
Cl3 Cl 0.6530(3) 0.3714(2) 1.1725(2) 0.0690(10) Uani 1 1 d . . . . .
Cl4 Cl 0.5461(4) 0.3171(3) 1.2926(2) 0.0803(13) Uani 1 1 d . . . . .
N1 N 0.1451(8) 0.1358(6) 0.7345(5) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.0695(9) -0.2261(6) 1.2390(5) 0.046(3) Uani 1 1 d . . . . .
N3 N 0.5545(9) 0.2037(6) 1.1519(5) 0.050(3) Uani 1 1 d . . . . .
N4 N -0.3848(11) -0.3295(7) 0.8262(7) 0.064(3) Uani 1 1 d . . . . .
S1 S 0.5594(18) 0.2353(10) 0.8661(8) 0.127(7) Uani 0.52(2) 1 d D U P A 1
O1 O 0.499(5) 0.186(3) 0.898(4) 0.20(2) Uani 0.52(2) 1 d D U P A 1
O2 O 0.500(6) 0.283(4) 0.845(3) 0.172(13) Uani 0.52(2) 1 d D U P A 1
O3 O 0.645(3) 0.2129(19) 0.8327(18) 0.136(14) Uani 0.52(2) 1 d D U P A 1
S1' S 0.5017(13) 0.2620(11) 0.8891(9) 0.112(6) Uani 0.48(2) 1 d D . P A 2
O1' O 0.480(7) 0.184(3) 0.878(4) 0.20(2) Uani 0.48(2) 1 d D . P A 2
O2' O 0.473(6) 0.289(4) 0.835(2) 0.172(13) Uani 0.48(2) 1 d D . P A 2
O3' O 0.424(4) 0.288(3) 0.9415(19) 0.19(2) Uani 0.48(2) 1 d D U P A 2
F1 F 0.7064(18) 0.3485(12) 0.9161(10) 0.195(9) Uani 1 1 d D . . . .
F2 F 0.609(3) 0.339(2) 0.9824(15) 0.35(2) Uani 1 1 d D . . . .
F3 F 0.6999(19) 0.2636(12) 0.9657(10) 0.181(8) Uani 1 1 d D . . . .
C1 C 0.1770(11) 0.0554(7) 0.9059(6) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.2725(11) 0.0880(7) 0.9494(7) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.3183 0.1296 0.9421 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3052(12) 0.0632(7) 1.0036(6) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.2428(10) -0.0023(7) 1.0113(6) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.2803(11) -0.0400(7) 1.0561(6) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.3530 -0.0234 1.0791 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2158(11) -0.0978(7) 1.0665(6) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.2445 -0.1219 1.0963 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1055(10) -0.1255(7) 1.0350(6) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.0309(11) -0.1810(8) 1.0502(6) 0.048(3) Uani 1 1 d . . . . .
C9 C -0.0669(9) -0.2142(7) 1.0090(6) 0.041(3) Uani 1 1 d . . . . .
H9 H -0.1138 -0.2539 1.0187 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0989(10) -0.1912(7) 0.9537(6) 0.040(3) Uani 1 1 d . . . . .
C11 C -0.0345(10) -0.1279(7) 0.9427(6) 0.041(3) Uani 1 1 d . . . . .
C12 C -0.0686(10) -0.0923(7) 0.8949(6) 0.043(3) Uani 1 1 d . . . . .
H12 H -0.1391 -0.1109 0.8695 0.051 Uiso 1 1 calc R U . . .
C13 C -0.0034(11) -0.0331(7) 0.8848(6) 0.045(3) Uani 1 1 d . . . . .
H13 H -0.0307 -0.0103 0.8534 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1049(10) -0.0033(7) 0.9195(6) 0.040(3) Uani 1 1 d . . . . .
C15 C 0.1395(10) -0.0338(7) 0.9706(6) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.0690(10) -0.0965(7) 0.9823(6) 0.041(3) Uani 1 1 d . . . . .
C17 C 0.1898(10) 0.1802(7) 0.7937(7) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.2183 0.2303 0.7970 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1962(11) 0.1566(7) 0.8497(6) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.2266 0.1905 0.8910 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1583(10) 0.0831(7) 0.8468(6) 0.041(3) Uani 1 1 d . . . . .
C20 C 0.1129(10) 0.0379(7) 0.7851(6) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.0869 -0.0129 0.7803 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1046(11) 0.0649(7) 0.7309(7) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.0695 0.0329 0.6897 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4680(11) 0.1652(7) 1.1681(7) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.4607 0.1705 1.2136 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3883(11) 0.1180(8) 1.1214(7) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.3257 0.0915 1.1345 0.062 Uiso 1 1 calc R U . . .
C24 C 0.3984(11) 0.1082(7) 1.0540(7) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.4888(10) 0.1450(9) 1.0381(6) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.5003 0.1369 0.9930 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5669(12) 0.1951(8) 1.0866(7) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.6287 0.2234 1.0744 0.062 Uiso 1 1 calc R U . . .
C27 C 0.0285(11) -0.2799(7) 1.1829(7) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.0040 -0.3283 1.1863 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0208(12) -0.2676(7) 1.1217(7) 0.053(3) Uani 1 1 d . . . . .
H28 H -0.0053 -0.3076 1.0838 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0499(10) -0.1996(8) 1.1144(6) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.0947(10) -0.1437(7) 1.1717(6) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.1194 -0.0951 1.1687 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1034(11) -0.1591(7) 1.2330(6) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.1343 -0.1207 1.2713 0.057 Uiso 1 1 calc R U . . .
C32 C -0.2994(13) -0.2977(9) 0.8021(8) 0.064(4) Uani 1 1 d . . . . .
H32 H -0.3028 -0.3063 0.7554 0.076 Uiso 1 1 calc R U . . .
C33 C -0.2073(13) -0.2535(8) 0.8405(7) 0.059(4) Uani 1 1 d . . . . .
H33 H -0.1468 -0.2348 0.8205 0.070 Uiso 1 1 calc R U . . .
C34 C -0.2015(12) -0.2355(7) 0.9087(7) 0.046(3) Uani 1 1 d . . . . .
C35 C -0.2906(11) -0.2671(8) 0.9332(7) 0.053(3) Uani 1 1 d . . . . .
H35 H -0.2907 -0.2575 0.9797 0.064 Uiso 1 1 calc R U . . .
C36 C -0.3806(13) -0.3130(8) 0.8911(9) 0.064(4) Uani 1 1 d . . . . .
H36 H -0.4417 -0.3333 0.9098 0.077 Uiso 1 1 calc R U . . .
C37 C 0.3300(11) 0.2050(9) 0.6297(8) 0.060(4) Uani 1 1 d . . . . .
C38 C 0.3253(12) 0.1356(9) 0.6409(9) 0.064(4) Uani 1 1 d . . . . .
C39 C 0.2458(13) 0.0839(9) 0.5913(8) 0.064(4) Uani 1 1 d . . . . .
C40 C 0.2059(14) 0.1206(11) 0.5459(7) 0.070(5) Uani 1 1 d . . . . .
C41 C 0.2585(15) 0.1959(10) 0.5690(8) 0.070(5) Uani 1 1 d . . . . .
C42 C 0.4031(14) 0.2757(10) 0.6682(9) 0.077(5) Uani 1 1 d . . . . .
H42A H 0.4248 0.2728 0.7132 0.116 Uiso 1 1 calc R U . . .
H42B H 0.3634 0.3155 0.6702 0.116 Uiso 1 1 calc R U . . .
H42C H 0.4690 0.2850 0.6466 0.116 Uiso 1 1 calc R U . . .
C43 C 0.3895(14) 0.1169(12) 0.6952(9) 0.080(5) Uani 1 1 d . . . . .
H43A H 0.4597 0.1068 0.6814 0.120 Uiso 1 1 calc R U . . .
H43B H 0.3472 0.0735 0.7050 0.120 Uiso 1 1 calc R U . . .
H43C H 0.4038 0.1581 0.7349 0.120 Uiso 1 1 calc R U . . .
C44 C 0.2142(16) 0.0040(11) 0.5836(11) 0.091(6) Uani 1 1 d . . . . .
H44A H 0.2541 -0.0217 0.5502 0.137 Uiso 1 1 calc R U . . .
H44B H 0.1348 -0.0126 0.5696 0.137 Uiso 1 1 calc R U . . .
H44C H 0.2330 -0.0064 0.6259 0.137 Uiso 1 1 calc R U . . .
C45 C 0.1244(16) 0.0880(14) 0.4855(9) 0.099(7) Uani 1 1 d . . . . .
H45A H 0.0887 0.1259 0.4749 0.148 Uiso 1 1 calc R U . . .
H45B H 0.0687 0.0490 0.4932 0.148 Uiso 1 1 calc R U . . .
H45C H 0.1622 0.0675 0.4484 0.148 Uiso 1 1 calc R U . . .
C46 C 0.2440(17) 0.2549(13) 0.5383(10) 0.094(6) Uani 1 1 d . . . . .
H46A H 0.2981 0.2594 0.5074 0.141 Uiso 1 1 calc R U . . .
H46B H 0.2548 0.3012 0.5727 0.141 Uiso 1 1 calc R U . . .
H46C H 0.1695 0.2437 0.5144 0.141 Uiso 1 1 calc R U . . .
C47 C -0.1102(15) 0.3035(10) 0.5931(8) 0.070(5) Uani 1 1 d . . . . .
C48 C -0.1865(12) 0.2390(9) 0.5808(8) 0.060(4) Uani 1 1 d . U . . .
C49 C -0.2475(10) 0.2420(8) 0.6367(7) 0.050(3) Uani 1 1 d . U . . .
C50 C -0.2028(12) 0.3096(9) 0.6842(8) 0.058(4) Uani 1 1 d . . . . .
C51 C -0.1160(13) 0.3475(9) 0.6600(9) 0.063(4) Uani 1 1 d . . . . .
C52 C -0.0288(18) 0.3275(14) 0.5480(11) 0.105(8) Uani 1 1 d . . . . .
H52A H -0.0151 0.2842 0.5166 0.158 Uiso 1 1 calc R U . . .
H52B H 0.0407 0.3554 0.5749 0.158 Uiso 1 1 calc R U . . .
H52C H -0.0597 0.3583 0.5238 0.158 Uiso 1 1 calc R U . . .
C53 C -0.213(2) 0.1783(13) 0.5181(10) 0.111(8) Uani 1 1 d . . . . .
H53A H -0.2711 0.1870 0.4889 0.166 Uiso 1 1 calc R U . . .
H53B H -0.2370 0.1315 0.5285 0.166 Uiso 1 1 calc R U . . .
H53C H -0.1465 0.1766 0.4959 0.166 Uiso 1 1 calc R U . . .
C54 C -0.3370(16) 0.1839(12) 0.6445(12) 0.098(7) Uani 1 1 d . . . . .
H54A H -0.3215 0.1359 0.6243 0.147 Uiso 1 1 calc R U . . .
H54B H -0.4071 0.1884 0.6227 0.147 Uiso 1 1 calc R U . . .
H54C H -0.3417 0.1891 0.6916 0.147 Uiso 1 1 calc R U . . .
C55 C -0.2453(15) 0.3367(12) 0.7470(9) 0.083(6) Uani 1 1 d . . . . .
H55A H -0.2724 0.2955 0.7650 0.125 Uiso 1 1 calc R U . . .
H55B H -0.3057 0.3611 0.7391 0.125 Uiso 1 1 calc R U . . .
H55C H -0.1860 0.3715 0.7786 0.125 Uiso 1 1 calc R U . . .
C56 C -0.0488(17) 0.4225(10) 0.6897(12) 0.098(7) Uani 1 1 d . . . . .
H56A H -0.0792 0.4574 0.6705 0.146 Uiso 1 1 calc R U . . .
H56B H 0.0274 0.4238 0.6807 0.146 Uiso 1 1 calc R U . . .
H56C H -0.0504 0.4357 0.7376 0.146 Uiso 1 1 calc R U . . .
C57 C 0.8050(16) 0.2889(12) 1.3072(9) 0.082(5) Uani 1 1 d . . . . .
C58 C 0.7593(13) 0.2127(9) 1.2805(8) 0.065(4) Uani 1 1 d . U . . .
C59 C 0.7845(18) 0.1953(11) 1.2129(9) 0.082(6) Uani 1 1 d . . . . .
C60 C 0.8403(14) 0.2569(11) 1.2004(9) 0.073(5) Uani 1 1 d . . . . .
C61 C 0.8578(14) 0.3150(10) 1.2607(10) 0.079(5) Uani 1 1 d . . . . .
C62 C 0.809(2) 0.3352(15) 1.3774(10) 0.121(9) Uani 1 1 d . . . . .
H62A H 0.8856 0.3490 1.3991 0.181 Uiso 1 1 calc R U . . .
H62B H 0.7635 0.3071 1.4020 0.181 Uiso 1 1 calc R U . . .
H62C H 0.7815 0.3794 1.3763 0.181 Uiso 1 1 calc R U . . .
C63 C 0.702(2) 0.1616(15) 1.3166(12) 0.125(9) Uani 1 1 d . . . . .
H63A H 0.7536 0.1342 1.3313 0.188 Uiso 1 1 calc R U . . .
H63B H 0.6395 0.1275 1.2870 0.188 Uiso 1 1 calc R U . . .
H63C H 0.6750 0.1900 1.3552 0.188 Uiso 1 1 calc R U . . .
C64 C 0.753(2) 0.1199(13) 1.1682(11) 0.118(9) Uani 1 1 d . . . . .
H64A H 0.7425 0.1224 1.1222 0.178 Uiso 1 1 calc R U . . .
H64B H 0.6838 0.0945 1.1789 0.178 Uiso 1 1 calc R U . . .
H64C H 0.8110 0.0930 1.1740 0.178 Uiso 1 1 calc R U . . .
C65 C 0.8825(17) 0.2629(15) 1.1340(11) 0.107(8) Uani 1 1 d . . . . .
H65A H 0.9631 0.2714 1.1396 0.161 Uiso 1 1 calc R U . . .
H65B H 0.8588 0.3038 1.1209 0.161 Uiso 1 1 calc R U . . .
H65C H 0.8522 0.2173 1.0997 0.161 Uiso 1 1 calc R U . . .
C66 C 0.9204(18) 0.3901(13) 1.2642(13) 0.110(8) Uani 1 1 d . . . . .
H66A H 0.8997 0.4033 1.2234 0.165 Uiso 1 1 calc R U . . .
H66B H 0.9996 0.3910 1.2693 0.165 Uiso 1 1 calc R U . . .
H66C H 0.9030 0.4254 1.3021 0.165 Uiso 1 1 calc R U . . .
C67 C 0.413(2) 0.4858(11) 1.2768(12) 0.102(7) Uani 1 1 d . U . . .
C68 C 0.505(3) 0.4910(15) 1.3255(12) 0.127(9) Uani 1 1 d . U . . .
C69 C 0.601(2) 0.5125(13) 1.3052(14) 0.108(7) Uani 1 1 d . U . . .
C70 C 0.580(2) 0.5248(14) 1.2410(16) 0.121(8) Uani 1 1 d . U . . .
C71 C 0.467(2) 0.5101(11) 1.2243(14) 0.103(7) Uani 1 1 d . U . . .
C72 C 0.292(2) 0.4708(14) 1.2790(14) 0.128(9) Uani 1 1 d . U . . .
H72A H 0.2711 0.5143 1.3062 0.193 Uiso 1 1 calc R U . . .
H72B H 0.2711 0.4295 1.2981 0.193 Uiso 1 1 calc R U . . .
H72C H 0.2527 0.4589 1.2340 0.193 Uiso 1 1 calc R U . . .
C73 C 0.484(4) 0.472(2) 1.387(2) 0.204(17) Uani 1 1 d . U . . .
H73A H 0.4043 0.4582 1.3872 0.306 Uiso 1 1 calc R U . . .
H73B H 0.5181 0.4308 1.3904 0.306 Uiso 1 1 calc R U . . .
H73C H 0.5152 0.5142 1.4246 0.306 Uiso 1 1 calc R U . . .
C74 C 0.712(2) 0.5219(15) 1.3429(17) 0.163(13) Uani 1 1 d . U . . .
H74A H 0.7068 0.4911 1.3738 0.244 Uiso 1 1 calc R U . . .
H74B H 0.7381 0.5733 1.3675 0.244 Uiso 1 1 calc R U . . .
H74C H 0.7636 0.5073 1.3119 0.244 Uiso 1 1 calc R U . . .
C75 C 0.672(3) 0.5506(16) 1.204(2) 0.190(17) Uani 1 1 d . . . . .
H75A H 0.6483 0.5326 1.1562 0.285 Uiso 1 1 calc R U . . .
H75B H 0.7374 0.5317 1.2151 0.285 Uiso 1 1 calc R U . . .
H75C H 0.6911 0.6042 1.2164 0.285 Uiso 1 1 calc R U . . .
C76 C 0.412(3) 0.5180(15) 1.1618(17) 0.165(14) Uani 1 1 d . . . . .
H76A H 0.4132 0.5699 1.1656 0.248 Uiso 1 1 calc R U . . .
H76B H 0.3359 0.4906 1.1535 0.248 Uiso 1 1 calc R U . . .
H76C H 0.4515 0.4988 1.1250 0.248 Uiso 1 1 calc R U . . .
C77 C 0.6404(17) 0.2939(15) 0.9291(14) 0.151(11) Uani 1 1 d D U . . .
S2 S 0.5409(12) 0.9621(8) 0.5354(7) 0.112(4) Uani 0.5 1 d D U P . .
O4 O 0.5281(19) 0.9070(14) 0.4774(11) 0.223(13) Uani 0.5 1 d D . P . .
O5 O 0.6420(15) 1.0090(13) 0.5485(13) 0.206(11) Uani 0.5 1 d D . P . .
O6 O 0.4690(19) 0.9617(19) 0.5804(14) 0.286(18) Uani 0.5 1 d D . P . .
F4 F 0.5281(19) 0.9070(14) 0.4774(11) 0.223(13) Uani 0.5 1 d . . P . .
F5 F 0.6420(15) 1.0090(13) 0.5485(13) 0.206(11) Uani 0.5 1 d . . P . .
F6 F 0.4690(19) 0.9617(19) 0.5804(14) 0.286(18) Uani 0.5 1 d . . P . .
C78 C 0.528(5) 0.989(3) 0.513(3) 0.112(4) Uani 0.5 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C51 Rh1 N2 117.1(6) . 2_557
C51 Rh1 C48 65.8(6) . .
N2 Rh1 C48 142.6(6) 2_557 .
C51 Rh1 C47 40.3(7) . .
N2 Rh1 C47 156.9(6) 2_557 .
C48 Rh1 C47 37.5(6) . .
C51 Rh1 C50 38.2(6) . .
N2 Rh1 C50 93.9(5) 2_557 .
C48 Rh1 C50 65.3(6) . .
C47 Rh1 C50 64.8(6) . .
C51 Rh1 C49 64.8(6) . .
N2 Rh1 C49 105.2(5) 2_557 .
C48 Rh1 C49 39.4(6) . .
C47 Rh1 C49 64.1(6) . .
C50 Rh1 C49 38.5(6) . .
C51 Rh1 Cl1 99.2(4) . .
N2 Rh1 Cl1 86.0(3) 2_557 .
C48 Rh1 Cl1 131.3(5) . .
C47 Rh1 Cl1 100.9(5) . .
C50 Rh1 Cl1 130.2(4) . .
C49 Rh1 Cl1 163.3(4) . .
C51 Rh1 Cl2 151.4(5) . .
N2 Rh1 Cl2 91.5(3) 2_557 .
C48 Rh1 Cl2 91.3(4) . .
C47 Rh1 Cl2 111.1(5) . .
C50 Rh1 Cl2 146.7(5) . .
C49 Rh1 Cl2 108.6(4) . .
Cl1 Rh1 Cl2 82.96(12) . .
C37 Rh2 N1 117.6(6) . .
C37 Rh2 C39 65.3(6) . .
N1 Rh2 C39 103.7(5) . .
C37 Rh2 C38 38.5(6) . .
N1 Rh2 C38 93.1(5) . .
C39 Rh2 C38 38.8(6) . .
C37 Rh2 C41 39.7(7) . .
N1 Rh2 C41 156.5(6) . .
C39 Rh2 C41 64.6(7) . .
C38 Rh2 C41 64.7(7) . .
C37 Rh2 C40 65.5(6) . .
N1 Rh2 C40 140.3(6) . .
C39 Rh2 C40 38.6(7) . .
C38 Rh2 C40 64.7(7) . .
C41 Rh2 C40 38.2(6) . .
C37 Rh2 Cl2 155.4(5) . .
N1 Rh2 Cl2 87.0(3) . .
C39 Rh2 Cl2 109.6(5) . .
C38 Rh2 Cl2 147.3(5) . .
C41 Rh2 Cl2 115.7(5) . .
C40 Rh2 Cl2 95.1(5) . .
C37 Rh2 Cl1 96.2(5) . .
N1 Rh2 Cl1 91.6(3) . .
C39 Rh2 Cl1 160.0(5) . .
C38 Rh2 Cl1 128.9(5) . .
C41 Rh2 Cl1 96.4(5) . .
C40 Rh2 Cl1 128.1(5) . .
Cl2 Rh2 Cl1 83.71(12) . .
C60 Rh3 C59 37.1(8) . .
C60 Rh3 C57 64.6(7) . .
C59 Rh3 C57 64.8(7) . .
C60 Rh3 N3 110.6(6) . .
C59 Rh3 N3 92.5(6) . .
C57 Rh3 N3 148.7(7) . .
C60 Rh3 C58 64.7(7) . .
C59 Rh3 C58 39.6(7) . .
C57 Rh3 C58 38.9(7) . .
N3 Rh3 C58 110.0(6) . .
C60 Rh3 C61 39.1(7) . .
C59 Rh3 C61 63.3(8) . .
C57 Rh3 C61 36.9(8) . .
N3 Rh3 C61 149.8(6) . .
C58 Rh3 C61 63.4(7) . .
C60 Rh3 Cl4 158.4(5) . .
C59 Rh3 Cl4 140.5(6) . .
C57 Rh3 Cl4 94.6(6) . .
N3 Rh3 Cl4 90.1(3) . .
C58 Rh3 Cl4 103.3(5) . .
C61 Rh3 Cl4 120.1(5) . .
C60 Rh3 Cl3 103.1(6) . .
C59 Rh3 Cl3 136.0(6) . .
C57 Rh3 Cl3 124.9(6) . .
N3 Rh3 Cl3 86.4(3) . .
C58 Rh3 Cl3 162.0(5) . .
C61 Rh3 Cl3 98.6(6) . .
Cl4 Rh3 Cl3 83.57(17) . .
C68 Rh4 C67 40.1(10) . .
C68 Rh4 N4 130.3(11) . 2_557
C67 Rh4 N4 97.3(7) . 2_557
C68 Rh4 C69 36.3(10) . .
C67 Rh4 C69 65.1(9) . .
N4 Rh4 C69 162.0(7) 2_557 .
C68 Rh4 C71 64.6(11) . .
C67 Rh4 C71 40.2(9) . .
N4 Rh4 C71 101.2(8) 2_557 .
C69 Rh4 C71 63.5(10) . .
C68 Rh4 C70 63.4(13) . .
C67 Rh4 C70 65.7(11) . .
N4 Rh4 C70 132.6(10) 2_557 .
C69 Rh4 C70 38.8(10) . .
C71 Rh4 C70 37.2(9) . .
C68 Rh4 Cl3 137.6(10) . .
C67 Rh4 Cl3 154.0(8) . .
N4 Rh4 Cl3 92.1(4) 2_557 .
C69 Rh4 Cl3 102.7(8) . .
C71 Rh4 Cl3 114.2(8) . .
C70 Rh4 Cl3 90.2(8) . .
C68 Rh4 Cl4 96.0(9) . .
C67 Rh4 Cl4 120.9(8) . .
N4 Rh4 Cl4 86.9(4) 2_557 .
C69 Rh4 Cl4 104.6(8) . .
C71 Rh4 Cl4 159.8(8) . .
C70 Rh4 Cl4 140.3(9) . .
Cl3 Rh4 Cl4 83.61(14) . .
Rh2 Cl1 Rh1 96.45(12) . .
Rh2 Cl2 Rh1 96.76(12) . .
Rh4 Cl3 Rh3 96.37(17) . .
Rh3 Cl4 Rh4 96.42(18) . .
C17 N1 C21 117.7(11) . .
C17 N1 Rh2 122.4(9) . .
C21 N1 Rh2 118.4(8) . .
C31 N2 C27 117.4(11) . .
C31 N2 Rh1 120.9(9) . 2_557
C27 N2 Rh1 121.6(9) . 2_557
C22 N3 C26 119.5(12) . .
C22 N3 Rh3 121.8(9) . .
C26 N3 Rh3 118.5(10) . .
C36 N4 C32 116.8(14) . .
C36 N4 Rh4 122.6(11) . 2_557
C32 N4 Rh4 120.2(11) . 2_557
O3 S1 O2 120.5(19) . .
O3 S1 O1 118(2) . .
O2 S1 O1 115(2) . .
O3 S1 C77 95(2) . .
O2 S1 C77 99(4) . .
O1 S1 C77 102(4) . .
O2' S1' O1' 117(4) . .
O2' S1' O3' 105(3) . .
O1' S1' O3' 104(2) . .
O2' S1' C77 117(4) . .
O1' S1' C77 106(4) . .
O3' S1' C77 107(2) . .
C2 C1 C14 118.1(12) . .
C2 C1 C19 117.8(11) . .
C14 C1 C19 124.1(11) . .
C1 C2 C3 123.8(12) . .
C2 C3 C4 118.3(12) . .
C2 C3 C24 120.2(12) . .
C4 C3 C24 121.4(12) . .
C3 C4 C5 122.7(12) . .
C3 C4 C15 118.8(12) . .
C5 C4 C15 118.4(11) . .
C6 C5 C4 121.2(12) . .
C5 C6 C7 123.0(12) . .
C8 C7 C6 124.6(11) . .
C8 C7 C16 117.5(12) . .
C6 C7 C16 117.9(11) . .
C9 C8 C7 120.5(12) . .
C9 C8 C29 118.8(12) . .
C7 C8 C29 120.4(12) . .
C8 C9 C10 122.2(11) . .
C9 C10 C11 118.9(11) . .
C9 C10 C34 117.8(11) . .
C11 C10 C34 123.3(11) . .
C10 C11 C16 118.6(11) . .
C10 C11 C12 123.7(12) . .
C16 C11 C12 117.7(11) . .
C13 C12 C11 121.9(12) . .
C12 C13 C14 122.4(12) . .
C1 C14 C15 119.4(11) . .
C1 C14 C13 123.0(11) . .
C15 C14 C13 117.6(11) . .
C14 C15 C4 120.5(11) . .
C14 C15 C16 119.8(11) . .
C4 C15 C16 119.7(11) . .
C11 C16 C7 121.2(11) . .
C11 C16 C15 120.2(11) . .
C7 C16 C15 118.5(12) . .
N1 C17 C18 122.9(12) . .
C17 C18 C19 120.4(12) . .
C20 C19 C18 116.0(11) . .
C20 C19 C1 123.1(11) . .
C18 C19 C1 120.7(11) . .
C21 C20 C19 121.3(12) . .
N1 C21 C20 121.7(12) . .
N3 C22 C23 121.6(13) . .
C22 C23 C24 120.2(13) . .
C25 C24 C23 117.7(13) . .
C25 C24 C3 122.5(12) . .
C23 C24 C3 119.5(12) . .
C24 C25 C26 121.0(13) . .
N3 C26 C25 119.8(13) . .
N2 C27 C28 122.9(12) . .
C29 C28 C27 120.9(13) . .
C28 C29 C30 116.8(12) . .
C28 C29 C8 123.6(13) . .
C30 C29 C8 119.5(12) . .
C31 C30 C29 120.2(12) . .
N2 C31 C30 121.6(12) . .
N4 C32 C33 123.5(16) . .
C32 C33 C34 120.3(15) . .
C35 C34 C33 115.8(14) . .
C35 C34 C10 121.4(12) . .
C33 C34 C10 122.5(13) . .
C34 C35 C36 120.9(15) . .
N4 C36 C35 122.6(15) . .
C38 C37 C41 107.9(15) . .
C38 C37 C42 127.4(17) . .
C41 C37 C42 124.3(16) . .
C38 C37 Rh2 72.4(8) . .
C41 C37 Rh2 72.4(8) . .
C42 C37 Rh2 125.6(11) . .
C37 C38 C39 108.2(15) . .
C37 C38 C43 127.5(17) . .
C39 C38 C43 124.3(16) . .
C37 C38 Rh2 69.1(8) . .
C39 C38 Rh2 70.3(9) . .
C43 C38 Rh2 125.6(11) . .
C38 C39 C40 108.6(15) . .
C38 C39 C44 126.8(17) . .
C40 C39 C44 124.4(17) . .
C38 C39 Rh2 70.9(8) . .
C40 C39 Rh2 72.3(9) . .
C44 C39 Rh2 126.3(12) . .
C41 C40 C39 107.4(15) . .
C41 C40 C45 125.2(19) . .
C39 C40 C45 127.4(19) . .
C41 C40 Rh2 70.3(8) . .
C39 C40 Rh2 69.1(8) . .
C45 C40 Rh2 125.8(12) . .
C40 C41 C37 107.7(15) . .
C40 C41 C46 127.2(18) . .
C37 C41 C46 125.1(18) . .
C40 C41 Rh2 71.5(8) . .
C37 C41 Rh2 67.9(8) . .
C46 C41 Rh2 125.5(13) . .
C48 C47 C51 108.2(15) . .
C48 C47 C52 128.1(19) . .
C51 C47 C52 123.7(18) . .
C48 C47 Rh1 70.6(8) . .
C51 C47 Rh1 68.4(8) . .
C52 C47 Rh1 125.1(12) . .
C47 C48 C49 108.2(15) . .
C47 C48 C53 127.1(18) . .
C49 C48 C53 124.4(17) . .
C47 C48 Rh1 72.0(8) . .
C49 C48 Rh1 71.1(8) . .
C53 C48 Rh1 127.6(12) . .
C50 C49 C48 107.6(13) . .
C50 C49 C54 125.9(15) . .
C48 C49 C54 126.4(16) . .
C50 C49 Rh1 70.7(7) . .
C48 C49 Rh1 69.5(7) . .
C54 C49 Rh1 123.1(12) . .
C51 C50 C49 108.7(14) . .
C51 C50 C55 125.8(17) . .
C49 C50 C55 125.4(15) . .
C51 C50 Rh1 69.3(8) . .
C49 C50 Rh1 70.8(8) . .
C55 C50 Rh1 128.2(11) . .
C50 C51 C47 107.1(15) . .
C50 C51 C56 128.6(18) . .
C47 C51 C56 123.8(17) . .
C50 C51 Rh1 72.5(9) . .
C47 C51 Rh1 71.2(9) . .
C56 C51 Rh1 127.5(12) . .
C61 C57 C58 108.9(17) . .
C61 C57 C62 122(2) . .
C58 C57 C62 128(2) . .
C61 C57 Rh3 73.0(11) . .
C58 C57 Rh3 71.0(9) . .
C62 C57 Rh3 127.3(14) . .
C57 C58 C59 105.5(17) . .
C57 C58 C63 126.3(19) . .
C59 C58 C63 128.1(19) . .
C57 C58 Rh3 70.2(9) . .
C59 C58 Rh3 69.7(9) . .
C63 C58 Rh3 126.4(14) . .
C60 C59 C58 109.2(16) . .
C60 C59 C64 129(2) . .
C58 C59 C64 122(2) . .
C60 C59 Rh3 71.2(10) . .
C58 C59 Rh3 70.7(9) . .
C64 C59 Rh3 125.2(14) . .
C59 C60 C61 107.7(18) . .
C59 C60 C65 126.1(19) . .
C61 C60 C65 126(2) . .
C59 C60 Rh3 71.7(11) . .
C61 C60 Rh3 72.2(10) . .
C65 C60 Rh3 123.8(12) . .
C57 C61 C60 108.5(18) . .
C57 C61 C66 130(2) . .
C60 C61 C66 121(2) . .
C57 C61 Rh3 70.0(11) . .
C60 C61 Rh3 68.7(9) . .
C66 C61 Rh3 124.7(15) . .
C68 C67 C71 103(2) . .
C68 C67 C72 132(3) . .
C71 C67 C72 125(2) . .
C68 C67 Rh4 69.5(11) . .
C71 C67 Rh4 71.5(11) . .
C72 C67 Rh4 128.5(16) . .
C69 C68 C67 112(3) . .
C69 C68 C73 129(3) . .
C67 C68 C73 119(3) . .
C69 C68 Rh4 73.7(13) . .
C67 C68 Rh4 70.3(11) . .
C73 C68 Rh4 122(2) . .
C68 C69 C70 109(3) . .
C68 C69 C74 125(3) . .
C70 C69 C74 125(3) . .
C68 C69 Rh4 70.1(14) . .
C70 C69 Rh4 71.8(14) . .
C74 C69 Rh4 123.9(17) . .
C71 C70 C69 107(3) . .
C71 C70 C75 131(3) . .
C69 C70 C75 123(3) . .
C71 C70 Rh4 70.5(15) . .
C69 C70 Rh4 69.4(15) . .
C75 C70 Rh4 125.9(19) . .
C70 C71 C67 110(3) . .
C70 C71 C76 124(3) . .
C67 C71 C76 127(3) . .
C70 C71 Rh4 72.3(15) . .
C67 C71 Rh4 68.3(12) . .
C76 C71 Rh4 125.5(17) . .
F1 C77 F3 108(2) . .
F1 C77 F2 93(3) . .
F3 C77 F2 94(3) . .
F1 C77 S1 117(2) . .
F3 C77 S1 114(2) . .
F2 C77 S1 127(2) . .
F1 C77 S1' 121.4(19) . .
F3 C77 S1' 130(2) . .
F2 C77 S1' 92(2) . .
C78 S2 O6 110(6) . .
C78 S2 O5 82(5) . .
O6 S2 O5 122.9(19) . .
C78 S2 O4 87(6) . .
O6 S2 O4 122.5(19) . .
O5 S2 O4 113.5(17) . .
C78 S2 C78 16(7) . 2_676
O6 S2 C78 97(3) . 2_676
O5 S2 C78 97(3) . 2_676
O4 S2 C78 86(3) . 2_676
S2 O4 C78 31.3(19) . .
S2 O5 C78 33(2) . .
S2 O6 C78 25(2) . .
S2 C78 C78 151(10) . 2_676
S2 C78 O5 66(4) . .
C78 C78 O5 141(10) 2_676 .
S2 C78 O4 61(4) . .
C78 C78 O4 113(9) 2_676 .
O5 C78 O4 97(3) . .
S2 C78 S2 164(7) . 2_676
C78 C78 S2 13(6) 2_676 2_676
O5 C78 S2 129(4) . 2_676
O4 C78 S2 116(4) . 2_676
S2 C78 O6 45(4) . .
C78 C78 O6 110(9) 2_676 .
O5 C78 O6 93(3) . .
O4 C78 O6 90(3) . .
S2 C78 O6 121(3) 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C51 2.113(15) .
Rh1 N2 2.122(10) 2_557
Rh1 C48 2.133(13) .
Rh1 C47 2.151(14) .
Rh1 C50 2.153(14) .
Rh1 C49 2.154(12) .
Rh1 Cl1 2.460(4) .
Rh1 Cl2 2.470(4) .
Rh2 C37 2.106(12) .
Rh2 N1 2.123(10) .
Rh2 C39 2.141(15) .
Rh2 C38 2.148(14) .
Rh2 C41 2.166(14) .
Rh2 C40 2.183(14) .
Rh2 Cl2 2.436(4) .
Rh2 Cl1 2.458(4) .
Rh3 C60 2.130(16) .
Rh3 C59 2.137(17) .
Rh3 C57 2.139(17) .
Rh3 N3 2.140(11) .
Rh3 C58 2.150(13) .
Rh3 C61 2.177(17) .
Rh3 Cl4 2.434(4) .
Rh3 Cl3 2.451(4) .
Rh4 C68 2.104(19) .
Rh4 C67 2.115(18) .
Rh4 N4 2.136(13) 2_557
Rh4 C69 2.15(2) .
Rh4 C71 2.16(2) .
Rh4 C70 2.18(3) .
Rh4 Cl3 2.434(4) .
Rh4 Cl4 2.449(6) .
N1 C17 1.338(16) .
N1 C21 1.351(17) .
N2 C31 1.324(17) .
N2 C27 1.358(17) .
N2 Rh1 2.122(10) 2_557
N3 C22 1.313(17) .
N3 C26 1.368(17) .
N4 C36 1.32(2) .
N4 C32 1.33(2) .
N4 Rh4 2.136(12) 2_557
S1 O3 1.396(17) .
S1 O2 1.408(17) .
S1 O1 1.424(18) .
S1 C77 1.64(3) .
S1' O2' 1.406(19) .
S1' O1' 1.43(5) .
S1' O3' 1.58(5) .
S1' C77 1.787(17) .
F1 C77 1.312(17) .
F2 C77 1.374(19) .
F3 C77 1.329(17) .
C1 C2 1.385(19) .
C1 C14 1.414(17) .
C1 C19 1.485(17) .
C2 C3 1.398(18) .
C3 C4 1.410(18) .
C3 C24 1.486(19) .
C4 C5 1.423(18) .
C4 C15 1.428(18) .
C5 C6 1.327(18) .
C6 C7 1.423(19) .
C7 C8 1.401(18) .
C7 C16 1.434(17) .
C8 C9 1.386(19) .
C8 C29 1.493(18) .
C9 C10 1.396(17) .
C10 C11 1.415(17) .
C10 C34 1.507(19) .
C11 C16 1.420(18) .
C11 C12 1.426(18) .
C12 C13 1.349(17) .
C13 C14 1.427(19) .
C14 C15 1.419(17) .
C15 C16 1.446(17) .
C17 C18 1.364(18) .
C18 C19 1.395(17) .
C19 C20 1.384(17) .
C20 C21 1.369(18) .
C22 C23 1.363(19) .
C23 C24 1.405(19) .
C24 C25 1.330(19) .
C25 C26 1.392(19) .
C27 C28 1.363(19) .
C28 C29 1.345(19) .
C29 C30 1.400(18) .
C30 C31 1.393(17) .
C32 C33 1.36(2) .
C33 C34 1.383(19) .
C34 C35 1.366(19) .
C35 C36 1.38(2) .
C37 C38 1.40(2) .
C37 C41 1.45(2) .
C37 C42 1.49(2) .
C38 C39 1.43(2) .
C38 C43 1.50(2) .
C39 C40 1.43(2) .
C39 C44 1.48(2) .
C40 C41 1.42(2) .
C40 C45 1.49(2) .
C41 C46 1.47(3) .
C47 C48 1.38(2) .
C47 C51 1.47(2) .
C47 C52 1.53(2) .
C48 C49 1.44(2) .
C48 C53 1.50(2) .
C49 C50 1.42(2) .
C49 C54 1.48(2) .
C50 C51 1.40(2) .
C50 C55 1.47(2) .
C51 C56 1.49(2) .
C57 C61 1.37(3) .
C57 C58 1.43(3) .
C57 C62 1.52(3) .
C58 C59 1.45(3) .
C58 C63 1.50(3) .
C59 C60 1.36(3) .
C59 C64 1.49(3) .
C60 C61 1.44(2) .
C60 C65 1.55(3) .
C61 C66 1.50(3) .
C67 C68 1.45(4) .
C67 C71 1.47(3) .
C67 C72 1.50(3) .
C68 C69 1.32(4) .
C68 C73 1.46(4) .
C69 C70 1.44(4) .
C69 C74 1.50(4) .
C70 C71 1.38(3) .
C70 C75 1.52(4) .
C71 C76 1.49(4) .
S2 C78 0.82(4) .
S2 O6 1.356(17) .
S2 O5 1.374(16) .
S2 O4 1.384(16) .
S2 C78 1.80(2) 2_676
O4 C78 1.57(7) .
O5 C78 1.49(6) .
O6 C78 1.80(7) .
C78 C78 1.04(6) 2_676
C78 S2 1.80(2) 2_676
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.253 0.500 0.500 1126 363 ' '
2 0.012 0.500 0.000 478 131 ' '
