#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:21:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228387 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121012.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_7121012
loop_
_publ_author_name
'Zhang, Hai-Ning'
'Gao, Wen-Xi'
'Deng, Yu-Xin'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Stacking-interaction-induced host-guest chemistry and Borromean rings
 based on a polypyridyl ligand.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1559
_journal_page_last               1562
_journal_paper_doi               10.1039/c7cc09448e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C169 H148 F24 N16 O31 Rh4 S8'
_chemical_formula_weight         4023.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.998(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.464(5)
_cell_length_b                   13.3075(16)
_cell_length_c                   36.173(4)
_cell_measurement_reflns_used    4965
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.34
_cell_volume                     16601(4)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            45291
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.327
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             8184
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 solvents (half of a methanol molecule) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         17992
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1365P)²+219.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.3093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9983
_reflns_number_total             17992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09448e2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7121010--7121014.cif.'
_cod_database_code               7121012
_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   0.850
_shelx_estimated_absorpt_t_max   0.875
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.22721(2) 0.23304(6) 0.63036(2) 0.0274(2) Uani 1 1 d . . . . .
Rh2 Rh -0.10646(2) 0.22284(6) 0.65352(2) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.1718(2) 0.3030(6) 0.6031(2) 0.0276(16) Uani 1 1 d . . . . .
N2 N 0.1913(2) 0.1381(6) 0.6482(2) 0.0286(17) Uani 1 1 d . . . . .
N3 N 0.0651(2) 0.1198(5) 0.65197(19) 0.0237(16) Uani 1 1 d . . . . .
N4 N 0.0428(2) 0.2906(5) 0.6025(2) 0.0250(16) Uani 1 1 d . . . . .
N5 N -0.0574(2) 0.1279(6) 0.6644(2) 0.0264(16) Uani 1 1 d . . . . .
N6 N -0.0784(2) 0.2897(6) 0.6183(2) 0.0289(17) Uani 1 1 d . . . . .
N7 N 0.2144(2) 0.1468(6) 0.5772(2) 0.0343(19) Uani 1 1 d . . . . .
N8 N 0.1397(2) -0.1315(6) 0.3970(2) 0.0318(18) Uani 1 1 d . . . . .
O1 O 0.2184(3) 0.1527(7) 0.1304(3) 0.081(3) Uani 1 1 d . . . . .
O2 O 0.1772(3) 0.2270(9) 0.0673(3) 0.095(4) Uani 1 1 d . . . . .
O3 O 0.2321(3) 0.3224(10) 0.1139(4) 0.111(5) Uani 1 1 d . . . . .
O4 O 0.1607(4) 0.6295(14) 0.2599(3) 0.135(6) Uani 1 1 d . . . . .
O5 O 0.1636(4) 0.6713(10) 0.1971(4) 0.113(5) Uani 1 1 d . . . . .
O6 O 0.1010(5) 0.6734(13) 0.2022(4) 0.138(6) Uani 1 1 d . U . . .
O7 O 0.3290(5) 1.0181(11) 0.5673(4) 0.134(6) Uani 1 1 d . U . . .
O8 O 0.3535(3) 1.0737(11) 0.5206(5) 0.119(5) Uani 1 1 d . . . . .
O9 O 0.2879(4) 1.1079(9) 0.5083(4) 0.110(4) Uani 1 1 d . U . . .
O10 O 0.3942(7) 0.2197(11) 0.7020(6) 0.168(8) Uani 1 1 d . U . . .
O11 O 0.3691(5) 0.3911(13) 0.6903(5) 0.171(8) Uani 1 1 d . . . . .
O12 O 0.4372(5) 0.3637(14) 0.7332(6) 0.170(8) Uani 1 1 d . . . . .
S1 S 0.20315(10) 0.2451(3) 0.10810(11) 0.0646(9) Uani 1 1 d . . . . .
S2 S 0.14048(15) 0.6352(3) 0.21756(12) 0.0821(13) Uani 1 1 d . . . . .
S3 S 0.31937(12) 1.0456(3) 0.52657(11) 0.0674(10) Uani 1 1 d . . . . .
S4 S 0.39817(17) 0.3208(4) 0.71613(17) 0.1001(15) Uani 1 1 d . . . . .
F1 F 0.1559(4) 0.3743(8) 0.1160(4) 0.126(4) Uani 1 1 d . . . . .
F2 F 0.1436(4) 0.2239(10) 0.1271(5) 0.148(5) Uani 1 1 d . . . . .
F3 F 0.1913(4) 0.3060(10) 0.1702(3) 0.139(5) Uani 1 1 d . . . . .
F4 F 0.1669(4) 0.4565(8) 0.2142(4) 0.131(5) Uani 1 1 d . U . . .
F5 F 0.1137(5) 0.4616(13) 0.2241(6) 0.207(8) Uani 1 1 d . U . . .
F6 F 0.1135(5) 0.4942(12) 0.1642(5) 0.177(6) Uani 1 1 d D U . . .
F7 F 0.3013(6) 0.9452(10) 0.4620(4) 0.194(7) Uani 1 1 d . U . . .
F8 F 0.3344(3) 0.8607(7) 0.5118(3) 0.100(3) Uani 1 1 d . U . . .
F9 F 0.2760(5) 0.8892(14) 0.4963(7) 0.218(8) Uani 1 1 d D U . . .
F10 F 0.4159(6) 0.2519(14) 0.7873(5) 0.197(8) Uani 1 1 d . U . . .
F11 F 0.3933(6) 0.3948(15) 0.7779(6) 0.213(8) Uani 1 1 d . U . . .
F12 F 0.3554(4) 0.2689(13) 0.7542(6) 0.188(7) Uani 1 1 d . U . . .
C1 C 0.1617(3) 0.3821(7) 0.5790(3) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.1807 0.4126 0.5718 0.037 Uiso 1 1 calc R U . . .
C2 C 0.1247(3) 0.4218(8) 0.5639(3) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.1190 0.4769 0.5462 0.050 Uiso 1 1 calc R U . . .
C3 C 0.0967(3) 0.3827(8) 0.5740(3) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.0718 0.4113 0.5643 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1054(3) 0.2975(7) 0.5997(3) 0.0275(19) Uani 1 1 d . . . . .
C5 C 0.1434(3) 0.2584(6) 0.6130(3) 0.0249(18) Uani 1 1 d . . . . .
C6 C 0.1543(3) 0.1709(7) 0.6376(3) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.1275(3) 0.1228(7) 0.6494(3) 0.0261(19) Uani 1 1 d . . . . .
C8 C 0.1401(3) 0.0368(8) 0.6736(3) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.1233 0.0025 0.6829 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1778(3) 0.0033(8) 0.6834(3) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.1866 -0.0547 0.6992 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2020(3) 0.0542(8) 0.6702(3) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.2273 0.0296 0.6769 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0897(3) 0.1637(7) 0.6380(3) 0.0261(19) Uani 1 1 d . . . . .
C12 C 0.0785(3) 0.2501(6) 0.6133(2) 0.0263(19) Uani 1 1 d . . . . .
C13 C 0.0189(3) 0.2470(6) 0.6168(3) 0.0246(18) Uani 1 1 d . . . . .
C14 C 0.0304(3) 0.1614(7) 0.6420(3) 0.030(2) Uani 1 1 d . . . . .
C15 C -0.0496(3) 0.0428(7) 0.6854(3) 0.031(2) Uani 1 1 d . . . . .
H15 H -0.0679 0.0166 0.6947 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0144(3) -0.0085(8) 0.6940(3) 0.034(2) Uani 1 1 d . . . . .
H16 H -0.0092 -0.0681 0.7092 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0118(3) 0.0287(7) 0.6803(3) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.0354 -0.0050 0.6860 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0038(3) 0.1163(7) 0.6578(2) 0.028(2) Uani 1 1 d . . . . .
C19 C -0.0309(2) 0.1625(6) 0.6502(3) 0.0243(18) Uani 1 1 d . . . . .
C20 C -0.0430(3) 0.2513(7) 0.6242(3) 0.028(2) Uani 1 1 d . . . . .
C21 C -0.0194(3) 0.2907(7) 0.6067(3) 0.029(2) Uani 1 1 d . . . . .
C22 C -0.0350(3) 0.3710(8) 0.5796(3) 0.037(2) Uani 1 1 d . . . . .
H22 H -0.0205 0.3986 0.5660 0.045 Uiso 1 1 calc R U . . .
C23 C -0.0700(3) 0.4086(8) 0.5731(3) 0.040(2) Uani 1 1 d . . . . .
H23 H -0.0803 0.4620 0.5550 0.048 Uiso 1 1 calc R U . . .
C24 C -0.0908(3) 0.3667(7) 0.5936(3) 0.035(2) Uani 1 1 d . . . . .
H24 H -0.1150 0.3948 0.5898 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2077(3) 0.1933(7) 0.5420(3) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.2100 0.2637 0.5418 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1978(3) 0.1420(7) 0.5064(3) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.1931 0.1776 0.4825 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1945(3) 0.0373(7) 0.5054(3) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.2028(3) -0.0094(8) 0.5420(3) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.2012 -0.0797 0.5431 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2134(3) 0.0463(8) 0.5770(3) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.2202 0.0123 0.6016 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1633(3) -0.1739(8) 0.4320(3) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.1661 -0.2441 0.4322 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1830(3) -0.1251(8) 0.4667(3) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.1992 -0.1598 0.4898 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1784(3) -0.0199(8) 0.4671(3) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.1554(3) 0.0265(7) 0.4310(3) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.1524 0.0967 0.4300 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1371(3) -0.0302(7) 0.3967(3) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.1225 0.0027 0.3725 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2695(3) 0.2614(9) 0.6906(3) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.2852(3) 0.1995(8) 0.6692(3) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.2867(3) 0.2574(9) 0.6363(3) 0.040(2) Uani 1 1 d . . . . .
C38 C 0.2683(3) 0.3512(8) 0.6356(3) 0.035(2) Uani 1 1 d . . . . .
C39 C 0.2582(3) 0.3541(8) 0.6696(3) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.2651(4) 0.2328(11) 0.7291(3) 0.066(4) Uani 1 1 d . . . . .
H40A H 0.2623 0.1604 0.7300 0.099 Uiso 1 1 calc R U . . .
H40B H 0.2423 0.2652 0.7300 0.099 Uiso 1 1 calc R U . . .
H40C H 0.2879 0.2543 0.7519 0.099 Uiso 1 1 calc R U . . .
C41 C 0.3050(3) 0.0973(10) 0.6833(4) 0.059(3) Uani 1 1 d . . . . .
H41A H 0.2977 0.0516 0.6607 0.088 Uiso 1 1 calc R U . . .
H41B H 0.2968 0.0697 0.7036 0.088 Uiso 1 1 calc R U . . .
H41C H 0.3329 0.1060 0.6947 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3048(4) 0.2232(11) 0.6081(4) 0.062(4) Uani 1 1 d . . . . .
H42A H 0.3314 0.2471 0.6176 0.093 Uiso 1 1 calc R U . . .
H42B H 0.2902 0.2501 0.5815 0.093 Uiso 1 1 calc R U . . .
H42C H 0.3046 0.1504 0.6069 0.093 Uiso 1 1 calc R U . . .
C43 C 0.2656(4) 0.4360(9) 0.6073(3) 0.057(3) Uani 1 1 d . . . . .
H43A H 0.2467 0.4847 0.6082 0.085 Uiso 1 1 calc R U . . .
H43B H 0.2576 0.4099 0.5802 0.085 Uiso 1 1 calc R U . . .
H43C H 0.2907 0.4682 0.6151 0.085 Uiso 1 1 calc R U . . .
C44 C 0.2391(4) 0.4429(9) 0.6817(4) 0.052(3) Uani 1 1 d . . . . .
H44A H 0.2581 0.4960 0.6929 0.078 Uiso 1 1 calc R U . . .
H44B H 0.2294 0.4211 0.7016 0.078 Uiso 1 1 calc R U . . .
H44C H 0.2178 0.4681 0.6582 0.078 Uiso 1 1 calc R U . . .
C45 C -0.1522(3) 0.3082(8) 0.6612(3) 0.033(2) Uani 1 1 d . . . . .
C46 C -0.1478(3) 0.2177(8) 0.6827(3) 0.033(2) Uani 1 1 d . . . . .
C47 C -0.1091(3) 0.2133(10) 0.7126(3) 0.052(3) Uani 1 1 d . . . . .
C48 C -0.0898(3) 0.3058(10) 0.7085(3) 0.049(3) Uani 1 1 d . . . . .
C49 C -0.1165(3) 0.3631(8) 0.6791(4) 0.044(3) Uani 1 1 d . . . . .
C50 C -0.1902(3) 0.3430(10) 0.6295(3) 0.050(3) Uani 1 1 d . . . . .
H50A H -0.2057 0.2851 0.6165 0.075 Uiso 1 1 calc R U . . .
H50B H -0.1852 0.3834 0.6097 0.075 Uiso 1 1 calc R U . . .
H50C H -0.2041 0.3830 0.6420 0.075 Uiso 1 1 calc R U . . .
C51 C -0.1773(4) 0.1373(10) 0.6775(4) 0.062(3) Uani 1 1 d . . . . .
H51A H -0.1833 0.1344 0.7013 0.093 Uiso 1 1 calc R U . . .
H51B H -0.1671 0.0730 0.6737 0.093 Uiso 1 1 calc R U . . .
H51C H -0.2007 0.1525 0.6543 0.093 Uiso 1 1 calc R U . . .
C52 C -0.0920(4) 0.1331(13) 0.7438(3) 0.076(5) Uani 1 1 d . . . . .
H52A H -0.0928 0.1549 0.7691 0.113 Uiso 1 1 calc R U . . .
H52B H -0.0653 0.1211 0.7474 0.113 Uiso 1 1 calc R U . . .
H52C H -0.1068 0.0716 0.7352 0.113 Uiso 1 1 calc R U . . .
C53 C -0.0502(4) 0.3354(15) 0.7357(5) 0.091(6) Uani 1 1 d . . . . .
H53A H -0.0427 0.3959 0.7256 0.137 Uiso 1 1 calc R U . . .
H53B H -0.0322 0.2817 0.7371 0.137 Uiso 1 1 calc R U . . .
H53C H -0.0497 0.3482 0.7623 0.137 Uiso 1 1 calc R U . . .
C54 C -0.1089(4) 0.4678(9) 0.6678(4) 0.065(4) Uani 1 1 d . . . . .
H54A H -0.1117 0.5158 0.6867 0.098 Uiso 1 1 calc R U . . .
H54B H -0.1273 0.4834 0.6409 0.098 Uiso 1 1 calc R U . . .
H54C H -0.0827 0.4714 0.6686 0.098 Uiso 1 1 calc R U . . .
C55 C 0.1736(5) 0.2882(12) 0.1320(5) 0.082(5) Uani 1 1 d . . . . .
C56 C 0.1352(7) 0.5075(18) 0.2026(6) 0.125(8) Uani 1 1 d D . . . .
C57 C 0.3084(5) 0.9327(13) 0.5006(5) 0.089(5) Uani 1 1 d D U . . .
C58 C 0.3876(6) 0.3212(19) 0.7535(8) 0.136(8) Uani 1 1 d . U . . .
C59 C 0.0461(3) 0.8965(9) 0.0328(3) 0.042(3) Uani 1 1 d . . . . .
C60 C 0.0336(3) 0.8084(9) 0.0073(3) 0.041(2) Uani 1 1 d . . . . .
C61 C -0.0042(3) 0.7677(9) -0.0032(3) 0.047(3) Uani 1 1 d . . . . .
C62 C -0.0302(3) 0.8162(9) 0.0117(3) 0.045(3) Uani 1 1 d . . . . .
C63 C -0.0179(3) 0.9018(8) 0.0366(3) 0.035(2) Uani 1 1 d . . . . .
C64 C 0.0198(3) 0.9428(8) 0.0474(3) 0.040(3) Uani 1 1 d . . . . .
C65 C 0.0830(3) 0.9362(10) 0.0423(3) 0.049(3) Uani 1 1 d . . . . .
C66 C 0.1076(4) 0.8875(12) 0.0274(4) 0.061(4) Uani 1 1 d . . . . .
H66 H 0.1328 0.9127 0.0339 0.073 Uiso 1 1 calc R U . . .
C67 C 0.0962(3) 0.8046(12) 0.0036(4) 0.060(4) Uani 1 1 d . . . . .
H67 H 0.1138 0.7765 -0.0063 0.072 Uiso 1 1 calc R U . . .
C68 C 0.0597(4) 0.7582(10) -0.0071(4) 0.054(3) Uani 1 1 d . . . . .
C69 C 0.0467(5) 0.6765(11) -0.0317(4) 0.070(4) Uani 1 1 d . . . . .
H69 H 0.0637 0.6442 -0.0414 0.084 Uiso 1 1 calc R U . . .
C70 C 0.0108(5) 0.6411(12) -0.0425(4) 0.069(4) Uani 1 1 d . . . . .
H70 H 0.0029 0.5858 -0.0600 0.083 Uiso 1 1 calc R U . . .
C71 C -0.0160(4) 0.6846(11) -0.0282(4) 0.063(4) Uani 1 1 d . . . . .
C72 C -0.0544(5) 0.6515(11) -0.0397(4) 0.071(4) Uani 1 1 d . . . . .
H72 H -0.0633 0.5972 -0.0576 0.085 Uiso 1 1 calc R U . . .
C73 C -0.0789(4) 0.6967(10) -0.0253(4) 0.062(3) Uani 1 1 d . . . . .
H73 H -0.1041 0.6707 -0.0327 0.074 Uiso 1 1 calc R U . . .
C74 C -0.0684(3) 0.7791(9) -0.0002(3) 0.047(3) Uani 1 1 d . . . . .
C75 C -0.0936(4) 0.8273(10) 0.0143(4) 0.055(3) Uani 1 1 d . . . . .
H75 H -0.1192 0.8042 0.0069 0.066 Uiso 1 1 calc R U . . .
C76 C -0.0808(4) 0.9085(11) 0.0395(4) 0.059(4) Uani 1 1 d . . . . .
H76 H -0.0979 0.9381 0.0496 0.071 Uiso 1 1 calc R U . . .
C77 C -0.0449(3) 0.9482(9) 0.0505(3) 0.047(3) Uani 1 1 d . . . . .
C78 C -0.0318(4) 1.0340(10) 0.0754(4) 0.056(3) Uani 1 1 d . . . . .
H78 H -0.0487 1.0650 0.0855 0.067 Uiso 1 1 calc R U . . .
C79 C 0.0062(4) 1.0751(9) 0.0858(4) 0.057(3) Uani 1 1 d . . . . .
H79 H 0.0139 1.1333 0.1017 0.069 Uiso 1 1 calc R U . . .
C80 C 0.0311(4) 1.0278(9) 0.0721(3) 0.048(3) Uani 1 1 d . . . . .
C81 C 0.0694(4) 1.0692(11) 0.0807(4) 0.063(4) Uani 1 1 d . . . . .
H81 H 0.0774 1.1286 0.0958 0.076 Uiso 1 1 calc R U . . .
C82 C 0.0930(4) 1.0213(10) 0.0668(4) 0.062(4) Uani 1 1 d . . . . .
H82 H 0.1182 1.0468 0.0741 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4167(8) 0.224(2) 0.6175(7) 0.142(10) Uani 1 1 d D . . . .
C84 C 0.0173(7) 0.517(3) 0.6628(8) 0.175(13) Uani 1 1 d . . . . .
O13 O 0.3814(6) 0.2396(17) 0.5798(7) 0.097(9) Uani 0.57(3) 1 d D . P A 1
O13' O 0.4031(8) 0.312(2) 0.6288(9) 0.108(13) Uani 0.43(3) 1 d D . P A 2
O14 O 0.2614(5) 0.1148(12) 0.2105(4) 0.130(5) Uani 1 1 d . . . . .
O15 O -0.0125(5) 0.4907(18) 0.6752(6) 0.187(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
N2 Rh1 C36 106.3(4) . .
N2 Rh1 N7 90.4(3) . .
C36 Rh1 N7 107.2(4) . .
N2 Rh1 N1 77.4(3) . .
C36 Rh1 N1 163.1(4) . .
N7 Rh1 N1 89.0(3) . .
N2 Rh1 C38 157.4(3) . .
C36 Rh1 C38 65.4(4) . .
N7 Rh1 C38 112.0(3) . .
N1 Rh1 C38 104.8(3) . .
N2 Rh1 C39 119.1(3) . .
C36 Rh1 C39 64.8(4) . .
N7 Rh1 C39 150.4(4) . .
N1 Rh1 C39 98.9(3) . .
C38 Rh1 C39 38.4(4) . .
N2 Rh1 C35 95.7(3) . .
C36 Rh1 C35 38.3(4) . .
N7 Rh1 C35 145.2(4) . .
N1 Rh1 C35 125.8(4) . .
C38 Rh1 C35 64.4(4) . .
C39 Rh1 C35 38.4(4) . .
N2 Rh1 C37 143.6(4) . .
C36 Rh1 C37 39.0(4) . .
N7 Rh1 C37 91.8(4) . .
N1 Rh1 C37 139.0(4) . .
C38 Rh1 C37 38.3(4) . .
C39 Rh1 C37 63.7(4) . .
C35 Rh1 C37 63.7(4) . .
N6 Rh2 N5 76.6(3) . .
N6 Rh2 N8 89.1(3) . 5_556
N5 Rh2 N8 89.6(3) . 5_556
N6 Rh2 C48 107.9(4) . .
N5 Rh2 C48 102.5(4) . .
N8 Rh2 C48 160.9(4) 5_556 .
N6 Rh2 C45 117.1(3) . .
N5 Rh2 C45 162.8(3) . .
N8 Rh2 C45 100.5(3) 5_556 .
C48 Rh2 C45 64.4(4) . .
N6 Rh2 C49 95.9(3) . .
N5 Rh2 C49 134.9(4) . .
N8 Rh2 C49 135.2(4) 5_556 .
C48 Rh2 C49 37.0(5) . .
C45 Rh2 C49 38.7(4) . .
N6 Rh2 C47 146.1(4) . .
N5 Rh2 C47 98.7(4) . .
N8 Rh2 C47 124.7(4) 5_556 .
C48 Rh2 C47 39.5(5) . .
C45 Rh2 C47 64.1(4) . .
C49 Rh2 C47 63.4(5) . .
N6 Rh2 C46 154.9(3) . .
N5 Rh2 C46 127.8(3) . .
N8 Rh2 C46 96.2(3) 5_556 .
C48 Rh2 C46 64.7(4) . .
C45 Rh2 C46 37.8(4) . .
C49 Rh2 C46 63.3(4) . .
C47 Rh2 C46 38.2(4) . .
C1 N1 C5 117.6(8) . .
C1 N1 Rh1 128.7(6) . .
C5 N1 Rh1 113.7(6) . .
C10 N2 C6 118.2(8) . .
C10 N2 Rh1 126.8(7) . .
C6 N2 Rh1 114.9(6) . .
C14 N3 C11 117.3(8) . .
C13 N4 C12 117.1(7) . .
C15 N5 C19 118.2(8) . .
C15 N5 Rh2 126.2(6) . .
C19 N5 Rh2 115.5(6) . .
C24 N6 C20 117.5(8) . .
C24 N6 Rh2 127.2(6) . .
C20 N6 Rh2 115.2(6) . .
C29 N7 C25 117.4(8) . .
C29 N7 Rh1 122.6(6) . .
C25 N7 Rh1 119.9(7) . .
C34 N8 C30 116.2(8) . .
C34 N8 Rh2 123.0(7) . 5_556
C30 N8 Rh2 120.8(7) . 5_556
O2 S1 O3 115.8(8) . .
O2 S1 O1 112.9(7) . .
O3 S1 O1 114.2(7) . .
O2 S1 C55 105.0(7) . .
O3 S1 C55 106.2(9) . .
O1 S1 C55 101.0(7) . .
O4 S2 O5 113.7(10) . .
O4 S2 O6 117.8(8) . .
O5 S2 O6 114.6(8) . .
O4 S2 C56 103.2(10) . .
O5 S2 C56 100.5(10) . .
O6 S2 C56 104.1(11) . .
O9 S3 O7 118.3(8) . .
O9 S3 O8 114.8(9) . .
O7 S3 O8 110.2(10) . .
O9 S3 C57 106.5(9) . .
O7 S3 C57 104.4(8) . .
O8 S3 C57 100.5(9) . .
O10 S4 O11 115.3(12) . .
O10 S4 O12 117.7(13) . .
O11 S4 O12 113.1(10) . .
O10 S4 C58 106.8(11) . .
O11 S4 C58 100.1(14) . .
O12 S4 C58 100.6(11) . .
N1 C1 C2 123.2(9) . .
C3 C2 C1 120.9(10) . .
C2 C3 C4 118.9(10) . .
C5 C4 C3 117.4(8) . .
C5 C4 C12 118.1(8) . .
C3 C4 C12 124.5(9) . .
N1 C5 C4 121.9(8) . .
N1 C5 C6 116.7(8) . .
C4 C5 C6 121.4(8) . .
N2 C6 C7 122.9(8) . .
N2 C6 C5 117.0(8) . .
C7 C6 C5 120.1(8) . .
C6 C7 C8 117.4(8) . .
C6 C7 C11 119.5(8) . .
C8 C7 C11 123.1(8) . .
C9 C8 C7 118.7(9) . .
C10 C9 C8 120.2(9) . .
N2 C10 C9 122.6(10) . .
N3 C11 C12 120.8(8) . .
N3 C11 C7 118.5(8) . .
C12 C11 C7 120.7(8) . .
N4 C12 C11 121.5(8) . .
N4 C12 C4 118.3(8) . .
C11 C12 C4 120.1(8) . .
N4 C13 C14 121.1(8) . .
N4 C13 C21 118.4(8) . .
C14 C13 C21 120.4(8) . .
N3 C14 C13 122.1(8) . .
N3 C14 C18 117.9(8) . .
C13 C14 C18 120.0(8) . .
N5 C15 C16 121.2(8) . .
C17 C16 C15 119.4(9) . .
C16 C17 C18 120.0(10) . .
C19 C18 C17 118.0(8) . .
C19 C18 C14 118.5(8) . .
C17 C18 C14 123.5(9) . .
N5 C19 C18 123.2(8) . .
N5 C19 C20 115.1(8) . .
C18 C19 C20 121.6(8) . .
N6 C20 C21 123.2(8) . .
N6 C20 C19 116.3(8) . .
C21 C20 C19 120.5(8) . .
C20 C21 C22 116.1(9) . .
C20 C21 C13 118.6(8) . .
C22 C21 C13 125.3(9) . .
C23 C22 C21 121.3(10) . .
C22 C23 C24 118.1(10) . .
N6 C24 C23 123.7(9) . .
N7 C25 C26 122.6(9) . .
C25 C26 C27 120.5(9) . .
C28 C27 C26 116.1(8) . .
C28 C27 C32 121.3(9) . .
C26 C27 C32 122.2(9) . .
C27 C28 C29 120.8(9) . .
N7 C29 C28 122.4(9) . .
C31 C30 N8 126.2(10) . .
C30 C31 C32 117.6(10) . .
C33 C32 C31 117.6(9) . .
C33 C32 C27 121.4(9) . .
C31 C32 C27 120.7(9) . .
C34 C33 C32 120.3(9) . .
N8 C34 C33 122.0(9) . .
C36 C35 C39 108.3(9) . .
C36 C35 C40 125.3(11) . .
C39 C35 C40 126.4(10) . .
C36 C35 Rh1 69.2(6) . .
C39 C35 Rh1 70.6(5) . .
C40 C35 Rh1 125.6(8) . .
C35 C36 C37 107.5(10) . .
C35 C36 C41 125.9(11) . .
C37 C36 C41 125.6(10) . .
C35 C36 Rh1 72.5(6) . .
C37 C36 Rh1 72.5(6) . .
C41 C36 Rh1 129.8(8) . .
C38 C37 C36 108.1(9) . .
C38 C37 C42 126.8(11) . .
C36 C37 C42 125.1(11) . .
C38 C37 Rh1 70.0(5) . .
C36 C37 Rh1 68.5(6) . .
C42 C37 Rh1 127.2(7) . .
C39 C38 C37 107.4(9) . .
C39 C38 C43 127.0(10) . .
C37 C38 C43 125.1(10) . .
C39 C38 Rh1 71.0(5) . .
C37 C38 Rh1 71.7(6) . .
C43 C38 Rh1 129.2(7) . .
C38 C39 C35 108.4(9) . .
C38 C39 C44 125.4(10) . .
C35 C39 C44 126.2(10) . .
C38 C39 Rh1 70.6(5) . .
C35 C39 Rh1 71.0(5) . .
C44 C39 Rh1 124.8(7) . .
C46 C45 C49 107.4(9) . .
C46 C45 C50 123.6(10) . .
C49 C45 C50 128.5(11) . .
C46 C45 Rh2 72.2(5) . .
C49 C45 Rh2 71.4(5) . .
C50 C45 Rh2 128.6(7) . .
C45 C46 C47 108.5(9) . .
C45 C46 C51 128.4(10) . .
C47 C46 C51 123.1(11) . .
C45 C46 Rh2 70.0(5) . .
C47 C46 Rh2 70.7(6) . .
C51 C46 Rh2 126.1(8) . .
C46 C47 C48 106.5(10) . .
C46 C47 C52 127.3(13) . .
C48 C47 C52 126.1(12) . .
C46 C47 Rh2 71.1(6) . .
C48 C47 Rh2 68.8(6) . .
C52 C47 Rh2 127.4(8) . .
C49 C48 C47 107.9(9) . .
C49 C48 C53 127.3(14) . .
C47 C48 C53 124.3(13) . .
C49 C48 Rh2 72.9(6) . .
C47 C48 Rh2 71.7(6) . .
C53 C48 Rh2 127.5(9) . .
C48 C49 C45 109.6(10) . .
C48 C49 C54 124.5(11) . .
C45 C49 C54 126.0(12) . .
C48 C49 Rh2 70.1(6) . .
C45 C49 Rh2 69.9(5) . .
C54 C49 Rh2 126.4(7) . .
F3 C55 F1 105.3(13) . .
F3 C55 F2 107.6(17) . .
F1 C55 F2 103.6(15) . .
F3 C55 S1 115.2(13) . .
F1 C55 S1 111.9(13) . .
F2 C55 S1 112.3(12) . .
F4 C56 F6 113(2) . .
F4 C56 F5 103.7(17) . .
F6 C56 F5 105(2) . .
F4 C56 S2 115.3(17) . .
F6 C56 S2 113.6(15) . .
F5 C56 S2 105.0(17) . .
F9 C57 F8 104.9(15) . .
F9 C57 F7 97.9(16) . .
F8 C57 F7 103.5(17) . .
F9 C57 S3 117.7(18) . .
F8 C57 S3 118.4(11) . .
F7 C57 S3 111.6(12) . .
F11 C58 F12 106.3(19) . .
F11 C58 S4 125(2) . .
F12 C58 S4 121.9(14) . .
F11 C58 F10 92(2) . .
F12 C58 F10 91(2) . .
S4 C58 F10 110.7(15) . .
C65 C59 C64 120.4(12) . .
C65 C59 C60 120.6(11) . .
C64 C59 C60 119.0(10) . .
C61 C60 C68 118.2(11) . .
C61 C60 C59 121.3(10) . .
C68 C60 C59 120.4(10) . .
C71 C61 C60 120.5(12) . .
C71 C61 C62 120.9(11) . .
C60 C61 C62 118.6(11) . .
C63 C62 C74 120.9(11) . .
C63 C62 C61 120.1(10) . .
C74 C62 C61 119.0(11) . .
C62 C63 C64 121.6(10) . .
C62 C63 C77 118.3(10) . .
C64 C63 C77 120.1(10) . .
C80 C64 C63 120.2(11) . .
C80 C64 C59 120.4(11) . .
C63 C64 C59 119.3(10) . .
C59 C65 C82 117.4(12) . .
C59 C65 C66 118.0(13) . .
C82 C65 C66 124.7(13) . .
C67 C66 C65 122.0(12) . .
C66 C67 C68 124.0(12) . .
C69 C68 C67 125.9(13) . .
C69 C68 C60 119.0(12) . .
C67 C68 C60 115.0(12) . .
C70 C69 C68 122.1(13) . .
C69 C70 C71 121.8(14) . .
C61 C71 C72 118.1(14) . .
C61 C71 C70 118.3(13) . .
C72 C71 C70 123.6(15) . .
C73 C72 C71 121.0(14) . .
C72 C73 C74 123.0(13) . .
C73 C74 C75 123.5(12) . .
C73 C74 C62 118.0(12) . .
C75 C74 C62 118.5(12) . .
C76 C75 C74 119.7(12) . .
C77 C76 C75 123.6(12) . .
C76 C77 C78 124.0(12) . .
C76 C77 C63 119.0(12) . .
C78 C77 C63 117.0(11) . .
C77 C78 C79 122.5(12) . .
C80 C79 C78 118.4(12) . .
C79 C80 C64 121.8(12) . .
C79 C80 C81 120.2(13) . .
C64 C80 C81 118.0(12) . .
C82 C81 C80 118.7(13) . .
C81 C82 C65 125.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N2 2.122(8) .
Rh1 C36 2.125(10) .
Rh1 N7 2.128(8) .
Rh1 N1 2.135(8) .
Rh1 C38 2.156(9) .
Rh1 C39 2.162(9) .
Rh1 C35 2.168(9) .
Rh1 C37 2.177(10) .
Rh2 N6 2.136(7) .
Rh2 N5 2.136(7) .
Rh2 N8 2.143(7) 5_556
Rh2 C48 2.144(10) .
Rh2 C45 2.160(9) .
Rh2 C49 2.180(10) .
Rh2 C47 2.183(11) .
Rh2 C46 2.189(8) .
N1 C1 1.325(12) .
N1 C5 1.382(11) .
N2 C10 1.339(12) .
N2 C6 1.356(11) .
N3 C14 1.327(11) .
N3 C11 1.345(11) .
N4 C13 1.332(11) .
N4 C12 1.350(11) .
N5 C15 1.331(12) .
N5 C19 1.364(11) .
N6 C24 1.319(12) .
N6 C20 1.359(12) .
N7 C29 1.338(13) .
N7 C25 1.347(12) .
N8 C34 1.351(12) .
N8 C30 1.353(13) .
N8 Rh2 2.143(7) 5_556
O1 S1 1.459(11) .
O2 S1 1.435(11) .
O3 S1 1.451(11) .
O4 S2 1.421(12) .
O5 S2 1.425(12) .
O6 S2 1.453(14) .
O7 S3 1.421(11) .
O8 S3 1.428(11) .
O9 S3 1.381(11) .
O10 S4 1.426(15) .
O11 S4 1.462(17) .
O12 S4 1.464(15) .
S1 C55 1.745(19) .
S2 C56 1.77(2) .
S3 C57 1.733(19) .
S4 C58 1.55(3) .
F1 C55 1.337(17) .
F2 C55 1.37(2) .
F3 C55 1.300(17) .
F4 C56 1.29(2) .
F5 C56 1.45(3) .
F6 C56 1.317(16) .
F7 C57 1.33(2) .
F8 C57 1.312(19) .
F9 C57 1.297(15) .
F10 C58 1.57(3) .
F11 C58 1.28(2) .
F12 C58 1.40(2) .
C1 C2 1.381(14) .
C2 C3 1.345(14) .
C3 C4 1.421(13) .
C4 C5 1.412(12) .
C4 C12 1.428(12) .
C5 C6 1.424(12) .
C6 C7 1.393(12) .
C7 C8 1.406(13) .
C7 C11 1.419(12) .
C8 C9 1.389(14) .
C9 C10 1.358(14) .
C11 C12 1.415(12) .
C13 C14 1.416(12) .
C13 C21 1.454(12) .
C14 C18 1.459(12) .
C15 C16 1.405(13) .
C16 C17 1.358(13) .
C17 C18 1.385(13) .
C18 C19 1.366(13) .
C19 C20 1.466(12) .
C20 C21 1.380(13) .
C21 C22 1.412(13) .
C22 C23 1.337(14) .
C23 C24 1.385(14) .
C25 C26 1.375(13) .
C26 C27 1.398(13) .
C27 C28 1.383(13) .
C27 C32 1.488(12) .
C28 C29 1.385(13) .
C30 C31 1.348(14) .
C31 C32 1.410(14) .
C32 C33 1.396(13) .
C33 C34 1.383(13) .
C35 C36 1.408(15) .
C35 C39 1.423(16) .
C35 C40 1.513(15) .
C36 C37 1.436(15) .
C36 C41 1.537(16) .
C37 C38 1.422(15) .
C37 C42 1.502(14) .
C38 C39 1.419(14) .
C38 C43 1.501(15) .
C39 C44 1.532(14) .
C45 C46 1.408(14) .
C45 C49 1.437(14) .
C45 C50 1.510(14) .
C46 C47 1.431(14) .
C46 C51 1.498(15) .
C47 C48 1.464(18) .
C47 C52 1.503(17) .
C48 C49 1.372(17) .
C48 C53 1.478(18) .
C49 C54 1.510(16) .
C59 C65 1.392(15) .
C59 C64 1.427(15) .
C59 C60 1.451(16) .
C60 C61 1.421(16) .
C60 C68 1.441(16) .
C61 C71 1.386(19) .
C61 C62 1.438(17) .
C62 C63 1.414(16) .
C62 C74 1.414(15) .
C63 C64 1.422(14) .
C63 C77 1.431(15) .
C64 C80 1.400(16) .
C65 C82 1.395(19) .
C65 C66 1.398(17) .
C66 C67 1.36(2) .
C67 C68 1.410(18) .
C68 C69 1.37(2) .
C69 C70 1.33(2) .
C70 C71 1.416(19) .
C71 C72 1.405(19) .
C72 C73 1.36(2) .
C73 C74 1.378(18) .
C74 C75 1.402(17) .
C75 C76 1.373(19) .
C76 C77 1.352(17) .
C77 C78 1.419(18) .
C78 C79 1.429(18) .
C79 C80 1.370(18) .
C80 C81 1.454(18) .
C81 C82 1.34(2) .
C83 O13' 1.40(2) .
C83 O13 1.50(2) .
C84 O15 1.40(3) .
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
C5 N1 C1 C2 0.7(14) .
Rh1 N1 C1 C2 -178.6(7) .
N1 C1 C2 C3 1.7(17) .
C1 C2 C3 C4 -2.0(16) .
C2 C3 C4 C5 -0.1(14) .
C2 C3 C4 C12 178.7(9) .
C1 N1 C5 C4 -2.9(13) .
Rh1 N1 C5 C4 176.5(7) .
C1 N1 C5 C6 177.3(8) .
Rh1 N1 C5 C6 -3.3(10) .
C3 C4 C5 N1 2.6(13) .
C12 C4 C5 N1 -176.3(8) .
C3 C4 C5 C6 -177.6(9) .
C12 C4 C5 C6 3.6(13) .
C10 N2 C6 C7 1.7(13) .
Rh1 N2 C6 C7 -174.7(7) .
C10 N2 C6 C5 -178.1(8) .
Rh1 N2 C6 C5 5.6(10) .
N1 C5 C6 N2 -1.5(12) .
C4 C5 C6 N2 178.7(8) .
N1 C5 C6 C7 178.8(8) .
C4 C5 C6 C7 -1.1(13) .
N2 C6 C7 C8 0.2(13) .
C5 C6 C7 C8 179.9(9) .
N2 C6 C7 C11 178.1(8) .
C5 C6 C7 C11 -2.1(13) .
C6 C7 C8 C9 -1.5(14) .
C11 C7 C8 C9 -179.4(9) .
C7 C8 C9 C10 1.0(16) .
C6 N2 C10 C9 -2.3(15) .
Rh1 N2 C10 C9 173.6(8) .
C8 C9 C10 N2 1.0(17) .
C14 N3 C11 C12 -0.8(12) .
C14 N3 C11 C7 177.8(8) .
C6 C7 C11 N3 -175.8(8) .
C8 C7 C11 N3 2.0(14) .
C6 C7 C11 C12 2.8(13) .
C8 C7 C11 C12 -179.4(9) .
C13 N4 C12 C11 1.4(12) .
C13 N4 C12 C4 -177.7(8) .
N3 C11 C12 N4 -0.8(13) .
C7 C11 C12 N4 -179.4(8) .
N3 C11 C12 C4 178.3(8) .
C7 C11 C12 C4 -0.3(13) .
C5 C4 C12 N4 176.3(8) .
C3 C4 C12 N4 -2.5(13) .
C5 C4 C12 C11 -2.9(12) .
C3 C4 C12 C11 178.4(9) .
C12 N4 C13 C14 -0.5(12) .
C12 N4 C13 C21 178.2(7) .
C11 N3 C14 C13 1.6(13) .
C11 N3 C14 C18 -178.3(8) .
N4 C13 C14 N3 -1.0(14) .
C21 C13 C14 N3 -179.7(8) .
N4 C13 C14 C18 178.9(8) .
C21 C13 C14 C18 0.2(13) .
C19 N5 C15 C16 2.1(13) .
Rh2 N5 C15 C16 -173.6(7) .
N5 C15 C16 C17 -0.7(15) .
C15 C16 C17 C18 -0.3(14) .
C16 C17 C18 C19 -0.2(13) .
C16 C17 C18 C14 179.9(9) .
N3 C14 C18 C19 175.3(8) .
C13 C14 C18 C19 -4.6(13) .
N3 C14 C18 C17 -4.8(13) .
C13 C14 C18 C17 175.3(8) .
C15 N5 C19 C18 -2.6(13) .
Rh2 N5 C19 C18 173.5(7) .
C15 N5 C19 C20 174.6(8) .
Rh2 N5 C19 C20 -9.3(9) .
C17 C18 C19 N5 1.6(13) .
C14 C18 C19 N5 -178.5(8) .
C17 C18 C19 C20 -175.4(8) .
C14 C18 C19 C20 4.5(13) .
C24 N6 C20 C21 1.8(13) .
Rh2 N6 C20 C21 -174.4(7) .
C24 N6 C20 C19 -177.0(8) .
Rh2 N6 C20 C19 6.8(10) .
N5 C19 C20 N6 1.7(11) .
C18 C19 C20 N6 178.9(8) .
N5 C19 C20 C21 -177.2(8) .
C18 C19 C20 C21 0.0(13) .
N6 C20 C21 C22 -3.8(13) .
C19 C20 C21 C22 175.0(8) .
N6 C20 C21 C13 176.7(8) .
C19 C20 C21 C13 -4.5(13) .
N4 C13 C21 C20 -174.4(8) .
C14 C13 C21 C20 4.4(13) .
N4 C13 C21 C22 6.2(13) .
C14 C13 C21 C22 -175.1(9) .
C20 C21 C22 C23 2.7(14) .
C13 C21 C22 C23 -177.8(9) .
C21 C22 C23 C24 0.1(16) .
C20 N6 C24 C23 1.4(15) .
Rh2 N6 C24 C23 177.1(8) .
C22 C23 C24 N6 -2.3(16) .
C29 N7 C25 C26 4.2(15) .
Rh1 N7 C25 C26 -177.3(7) .
N7 C25 C26 C27 -0.7(15) .
C25 C26 C27 C28 -1.6(14) .
C25 C26 C27 C32 171.1(9) .
C26 C27 C28 C29 0.4(15) .
C32 C27 C28 C29 -172.4(10) .
C25 N7 C29 C28 -5.5(15) .
Rh1 N7 C29 C28 176.0(8) .
C27 C28 C29 N7 3.3(17) .
C34 N8 C30 C31 2.6(15) .
Rh2 N8 C30 C31 -174.1(9) 5_556
N8 C30 C31 C32 1.1(17) .
C30 C31 C32 C33 -3.3(15) .
C30 C31 C32 C27 171.0(10) .
C28 C27 C32 C33 152.8(10) .
C26 C27 C32 C33 -19.5(15) .
C28 C27 C32 C31 -21.3(15) .
C26 C27 C32 C31 166.4(10) .
C31 C32 C33 C34 1.8(15) .
C27 C32 C33 C34 -172.4(9) .
C30 N8 C34 C33 -4.2(13) .
Rh2 N8 C34 C33 172.4(7) 5_556
C32 C33 C34 N8 2.1(15) .
C39 C35 C36 C37 4.6(11) .
C40 C35 C36 C37 -175.9(11) .
Rh1 C35 C36 C37 64.5(7) .
C39 C35 C36 C41 173.1(9) .
C40 C35 C36 C41 -7.3(17) .
Rh1 C35 C36 C41 -126.9(11) .
C39 C35 C36 Rh1 -60.0(7) .
C40 C35 C36 Rh1 119.6(11) .
C35 C36 C37 C38 -5.5(11) .
C41 C36 C37 C38 -174.1(9) .
Rh1 C36 C37 C38 59.0(7) .
C35 C36 C37 C42 174.3(10) .
C41 C36 C37 C42 5.7(16) .
Rh1 C36 C37 C42 -121.2(10) .
C35 C36 C37 Rh1 -64.6(7) .
C41 C36 C37 Rh1 126.9(11) .
C36 C37 C38 C39 4.3(11) .
C42 C37 C38 C39 -175.5(10) .
Rh1 C37 C38 C39 62.4(6) .
C36 C37 C38 C43 176.4(9) .
C42 C37 C38 C43 -3.4(16) .
Rh1 C37 C38 C43 -125.6(10) .
C36 C37 C38 Rh1 -58.1(7) .
C42 C37 C38 Rh1 122.1(10) .
C37 C38 C39 C35 -1.5(10) .
C43 C38 C39 C35 -173.3(9) .
Rh1 C38 C39 C35 61.3(7) .
C37 C38 C39 C44 177.7(9) .
C43 C38 C39 C44 5.8(16) .
Rh1 C38 C39 C44 -119.5(10) .
C37 C38 C39 Rh1 -62.8(6) .
C43 C38 C39 Rh1 125.3(10) .
C36 C35 C39 C38 -1.9(11) .
C40 C35 C39 C38 178.5(11) .
Rh1 C35 C39 C38 -61.0(6) .
C36 C35 C39 C44 178.9(10) .
C40 C35 C39 C44 -0.6(17) .
Rh1 C35 C39 C44 119.8(10) .
C36 C35 C39 Rh1 59.1(7) .
C40 C35 C39 Rh1 -120.4(11) .
C49 C45 C46 C47 -2.8(10) .
C50 C45 C46 C47 -174.5(9) .
Rh2 C45 C46 C47 60.4(7) .
C49 C45 C46 C51 176.0(10) .
C50 C45 C46 C51 4.3(16) .
Rh2 C45 C46 C51 -120.8(11) .
C49 C45 C46 Rh2 -63.2(6) .
C50 C45 C46 Rh2 125.0(9) .
C45 C46 C47 C48 0.0(11) .
C51 C46 C47 C48 -178.8(10) .
Rh2 C46 C47 C48 60.0(7) .
C45 C46 C47 C52 176.9(10) .
C51 C46 C47 C52 -2.0(17) .
Rh2 C46 C47 C52 -123.1(11) .
C45 C46 C47 Rh2 -60.0(6) .
C51 C46 C47 Rh2 121.1(10) .
C46 C47 C48 C49 2.8(11) .
C52 C47 C48 C49 -174.1(10) .
Rh2 C47 C48 C49 64.4(7) .
C46 C47 C48 C53 175.1(11) .
C52 C47 C48 C53 -1.8(18) .
Rh2 C47 C48 C53 -123.3(12) .
C46 C47 C48 Rh2 -61.6(7) .
C52 C47 C48 Rh2 121.5(11) .
C47 C48 C49 C45 -4.6(12) .
C53 C48 C49 C45 -176.6(11) .
Rh2 C48 C49 C45 59.0(7) .
C47 C48 C49 C54 175.3(9) .
C53 C48 C49 C54 3.3(18) .
Rh2 C48 C49 C54 -121.1(10) .
C47 C48 C49 Rh2 -63.6(7) .
C53 C48 C49 Rh2 124.4(12) .
C46 C45 C49 C48 4.7(11) .
C50 C45 C49 C48 175.9(10) .
Rh2 C45 C49 C48 -59.1(7) .
C46 C45 C49 C54 -175.2(9) .
C50 C45 C49 C54 -4.0(16) .
Rh2 C45 C49 C54 121.0(10) .
C46 C45 C49 Rh2 63.7(6) .
C50 C45 C49 Rh2 -125.0(10) .
O2 S1 C55 F3 177.6(13) .
O3 S1 C55 F3 -59.3(15) .
O1 S1 C55 F3 60.1(15) .
O2 S1 C55 F1 -62.1(14) .
O3 S1 C55 F1 61.0(13) .
O1 S1 C55 F1 -179.6(12) .
O2 S1 C55 F2 53.9(14) .
O3 S1 C55 F2 177.0(12) .
O1 S1 C55 F2 -63.6(13) .
O4 S2 C56 F4 -54.4(19) .
O5 S2 C56 F4 63.2(18) .
O6 S2 C56 F4 -177.9(16) .
O4 S2 C56 F6 173.6(19) .
O5 S2 C56 F6 -69(2) .
O6 S2 C56 F6 50(2) .
O4 S2 C56 F5 59.0(15) .
O5 S2 C56 F5 176.6(13) .
O6 S2 C56 F5 -64.5(14) .
O9 S3 C57 F9 -53.5(17) .
O7 S3 C57 F9 72.4(17) .
O8 S3 C57 F9 -173.4(16) .
O9 S3 C57 F8 178.6(13) .
O7 S3 C57 F8 -55.6(17) .
O8 S3 C57 F8 58.6(16) .
O9 S3 C57 F7 58.5(17) .
O7 S3 C57 F7 -175.6(15) .
O8 S3 C57 F7 -61.4(16) .
O10 S4 C58 F11 169(3) .
O11 S4 C58 F11 -71(3) .
O12 S4 C58 F11 45(3) .
O10 S4 C58 F12 -44(3) .
O11 S4 C58 F12 77(2) .
O12 S4 C58 F12 -167(2) .
O10 S4 C58 F10 61.0(16) .
O11 S4 C58 F10 -178.4(13) .
O12 S4 C58 F10 -62.4(15) .
C65 C59 C60 C61 -179.2(10) .
C64 C59 C60 C61 -0.1(14) .
C65 C59 C60 C68 2.6(15) .
C64 C59 C60 C68 -178.3(9) .
C68 C60 C61 C71 -3.0(16) .
C59 C60 C61 C71 178.8(10) .
C68 C60 C61 C62 178.8(10) .
C59 C60 C61 C62 0.5(15) .
C71 C61 C62 C63 -179.0(10) .
C60 C61 C62 C63 -0.7(15) .
C71 C61 C62 C74 -1.3(16) .
C60 C61 C62 C74 177.0(10) .
C74 C62 C63 C64 -177.1(9) .
C61 C62 C63 C64 0.6(14) .
C74 C62 C63 C77 1.7(14) .
C61 C62 C63 C77 179.4(9) .
C62 C63 C64 C80 179.9(9) .
C77 C63 C64 C80 1.1(14) .
C62 C63 C64 C59 -0.2(13) .
C77 C63 C64 C59 -179.0(9) .
C65 C59 C64 C80 -1.1(14) .
C60 C59 C64 C80 179.9(9) .
C65 C59 C64 C63 179.0(9) .
C60 C59 C64 C63 -0.1(13) .
C64 C59 C65 C82 0.7(15) .
C60 C59 C65 C82 179.7(9) .
C64 C59 C65 C66 179.7(9) .
C60 C59 C65 C66 -1.3(15) .
C59 C65 C66 C67 1.0(17) .
C82 C65 C66 C67 180.0(12) .
C65 C66 C67 C68 -2(2) .
C66 C67 C68 C69 178.2(14) .
C66 C67 C68 C60 3.2(18) .
C61 C60 C68 C69 3.0(17) .
C59 C60 C68 C69 -178.7(11) .
C61 C60 C68 C67 178.3(10) .
C59 C60 C68 C67 -3.4(15) .
C67 C68 C69 C70 -175.6(14) .
C60 C68 C69 C70 -1(2) .
C68 C69 C70 C71 -2(2) .
C60 C61 C71 C72 -176.0(11) .
C62 C61 C71 C72 2.2(18) .
C60 C61 C71 C70 0.8(18) .
C62 C61 C71 C70 179.0(11) .
C69 C70 C71 C61 2(2) .
C69 C70 C71 C72 178.1(14) .
C61 C71 C72 C73 -3(2) .
C70 C71 C72 C73 -179.4(13) .
C71 C72 C73 C74 3(2) .
C72 C73 C74 C75 178.9(12) .
C72 C73 C74 C62 -1.6(19) .
C63 C62 C74 C73 178.6(10) .
C61 C62 C74 C73 0.9(16) .
C63 C62 C74 C75 -1.9(16) .
C61 C62 C74 C75 -179.6(10) .
C73 C74 C75 C76 179.5(12) .
C62 C74 C75 C76 0.0(17) .
C74 C75 C76 C77 2.3(19) .
C75 C76 C77 C78 177.9(11) .
C75 C76 C77 C63 -2.5(18) .
C62 C63 C77 C76 0.4(15) .
C64 C63 C77 C76 179.3(10) .
C62 C63 C77 C78 -180.0(9) .
C64 C63 C77 C78 -1.1(14) .
C76 C77 C78 C79 -178.8(11) .
C63 C77 C78 C79 1.6(16) .
C77 C78 C79 C80 -2.0(17) .
C78 C79 C80 C64 1.9(16) .
C78 C79 C80 C81 177.7(10) .
C63 C64 C80 C79 -1.5(15) .
C59 C64 C80 C79 178.6(10) .
C63 C64 C80 C81 -177.4(9) .
C59 C64 C80 C81 2.6(14) .
C79 C80 C81 C82 -180.0(11) .
C64 C80 C81 C82 -4.0(16) .
C80 C81 C82 C65 3.9(18) .
C59 C65 C82 C81 -2.2(17) .
C66 C65 C82 C81 178.9(12) .
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 0.248 0.212 0.046 12 1 ' '
2 0.748 0.712 0.046 12 1 ' '
3 0.000 0.307 0.250 172 34 ' '
4 0.500 0.807 0.250 172 34 ' '
5 0.295 0.357 0.243 19 -1 ' '
6 0.795 0.857 0.243 19 -1 ' '
7 0.205 0.857 0.257 18 -1 ' '
8 0.705 0.357 0.257 18 -1 ' '
9 0.252 0.712 0.454 12 2 ' '
10 0.752 0.212 0.454 12 2 ' '
11 0.248 0.788 0.546 12 1 ' '
12 0.748 0.288 0.546 12 1 ' '
13 0.000 0.693 0.750 172 34 ' '
14 0.500 0.193 0.750 172 34 ' '
15 0.295 0.643 0.743 19 -1 ' '
16 0.795 0.143 0.743 19 -1 ' '
17 0.205 0.143 0.757 18 -1 ' '
18 0.705 0.643 0.757 18 -1 ' '
19 0.252 0.288 0.954 12 2 ' '
20 0.752 0.788 0.954 12 2 ' '
