#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:47:03 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/87/4128718.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_4128718
loop_
_publ_author_name
'Gao, Wen-Xi'
'Feng, Hui-Jun'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Covalent Post-assembly Modification Triggers Structural Transformations
 of Borromean Rings.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9160
_journal_page_last               9164
_journal_paper_doi               10.1021/jacs.9b02985
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C76 H93 Cl4 F12 N8 O14.5 Rh4 S4'
_chemical_formula_weight         2260.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                91.4880(10)
_cell_angle_beta                 100.9610(10)
_cell_angle_gamma                102.2630(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2462(4)
_cell_length_b                   18.9725(6)
_cell_length_c                   20.7122(6)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      3.44
_cell_volume                     4605.6(2)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59758
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.894
_diffrn_reflns_theta_min         3.473
_exptl_absorpt_coefficient_mu    5.542
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.350
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00144(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         17265
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0716P)²+22.7131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15634
_reflns_number_total             17265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02985_si_003.cif
_cod_data_source_block           ga_90305f_a
_cod_original_formula_sum        'C76 H93 Cl4 F12 N8 O14.50 Rh4 S4'
_cod_database_code               4128718
_shelx_shelxl_version_number     2016/6
_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   0.168
_shelx_estimated_absorpt_t_max   0.247
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 -0.01355(3) 0.15673(2) 0.86132(2) 0.02133(11) Uani 1 1 d . . . . .
Rh2 Rh 0.29956(3) -0.04546(2) 0.20513(2) 0.02216(11) Uani 1 1 d . . . . .
Cl1 Cl 0.19982(10) -0.17275(6) 0.19866(6) 0.0269(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11909(10) -0.03142(6) 0.13885(5) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.0267(4) 0.1276(2) 0.77079(19) 0.0241(8) Uani 1 1 d . . . . .
N2 N 0.0805(4) 0.0928(2) 0.5390(2) 0.0288(9) Uani 1 1 d . . . . .
N3 N 0.1055(4) 0.0736(2) 0.4819(2) 0.0299(9) Uani 1 1 d . . . . .
N4 N 0.2383(4) -0.0276(2) 0.2922(2) 0.0259(9) Uani 1 1 d . . . . .
C1 C -0.0012(6) 0.2155(5) 0.9523(4) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.0437(6) 0.2629(4) 0.9076(4) 0.0552(19) Uani 1 1 d . . . . .
C3 C 0.1365(6) 0.2419(4) 0.8923(3) 0.0485(17) Uani 1 1 d . . . . .
C4 C 0.1520(6) 0.1791(4) 0.9238(3) 0.0503(18) Uani 1 1 d . . . . .
C5 C 0.0666(8) 0.1633(4) 0.9632(3) 0.063(2) Uani 1 1 d . U . . .
C6 C -0.0990(11) 0.2242(8) 0.9834(6) 0.126(5) Uani 1 1 d . U . . .
H6A H -0.158325 0.237489 0.950296 0.189 Uiso 1 1 calc R U . . .
H6B H -0.072102 0.262233 1.019347 0.189 Uiso 1 1 calc R U . . .
H6C H -0.130417 0.178504 1.001046 0.189 Uiso 1 1 calc R U . . .
C7 C 0.0005(11) 0.3276(5) 0.8804(7) 0.128(5) Uani 1 1 d . U . . .
H7A H 0.029576 0.340346 0.840314 0.192 Uiso 1 1 calc R U . . .
H7B H 0.027167 0.368744 0.913352 0.192 Uiso 1 1 calc R U . . .
H7C H -0.083045 0.315563 0.869940 0.192 Uiso 1 1 calc R U . . .
C8 C 0.2129(10) 0.2788(7) 0.8494(5) 0.108(4) Uani 1 1 d . U . . .
H8A H 0.251791 0.244205 0.832725 0.163 Uiso 1 1 calc R U . . .
H8B H 0.269583 0.318969 0.875098 0.163 Uiso 1 1 calc R U . . .
H8C H 0.167435 0.297343 0.812285 0.163 Uiso 1 1 calc R U . . .
C9 C 0.2444(8) 0.1391(7) 0.9221(6) 0.100(4) Uani 1 1 d . U . . .
H9A H 0.220420 0.089858 0.935191 0.150 Uiso 1 1 calc R U . . .
H9B H 0.314021 0.164142 0.952758 0.150 Uiso 1 1 calc R U . . .
H9C H 0.259460 0.137240 0.877387 0.150 Uiso 1 1 calc R U . . .
C10 C 0.0559(11) 0.1026(6) 1.0085(5) 0.108(4) Uani 1 1 d . U . . .
H10A H -0.017296 0.096127 1.022727 0.161 Uiso 1 1 calc R U . . .
H10B H 0.118319 0.114174 1.047124 0.161 Uiso 1 1 calc R U . . .
H10C H 0.059556 0.057807 0.985120 0.161 Uiso 1 1 calc R U . . .
C11 C 0.4284(5) -0.0581(4) 0.1500(3) 0.0379(13) Uani 1 1 d . . . . .
C12 C 0.4728(5) -0.0571(3) 0.2193(3) 0.0345(12) Uani 1 1 d . . . . .
C13 C 0.4713(4) 0.0100(3) 0.2495(3) 0.0330(12) Uani 1 1 d . . . . .
C14 C 0.4203(5) 0.0521(3) 0.1996(3) 0.0345(12) Uani 1 1 d . . . . .
C15 C 0.3983(5) 0.0091(3) 0.1374(3) 0.0369(13) Uani 1 1 d . . . . .
C16 C 0.4204(6) -0.1177(4) 0.1000(4) 0.0545(18) Uani 1 1 d . . . . .
H16A H 0.404723 -0.164195 0.119783 0.082 Uiso 1 1 calc R U . . .
H16B H 0.492611 -0.111566 0.084724 0.082 Uiso 1 1 calc R U . . .
H16C H 0.358532 -0.116543 0.062536 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5208(6) -0.1157(4) 0.2533(4) 0.0510(16) Uani 1 1 d . . . . .
H17A H 0.516206 -0.112649 0.299967 0.077 Uiso 1 1 calc R U . . .
H17B H 0.600660 -0.109960 0.249409 0.077 Uiso 1 1 calc R U . . .
H17C H 0.476904 -0.162892 0.232728 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5146(5) 0.0349(4) 0.3203(3) 0.0430(14) Uani 1 1 d . . . . .
H18A H 0.468459 0.066786 0.333809 0.064 Uiso 1 1 calc R U . . .
H18B H 0.594282 0.061236 0.326720 0.064 Uiso 1 1 calc R U . . .
H18C H 0.509515 -0.007106 0.347129 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4036(6) 0.1266(3) 0.2088(4) 0.0479(16) Uani 1 1 d . . . . .
H19A H 0.334781 0.132087 0.178155 0.072 Uiso 1 1 calc R U . . .
H19B H 0.469848 0.161366 0.199963 0.072 Uiso 1 1 calc R U . . .
H19C H 0.395259 0.135702 0.254163 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3509(6) 0.0329(5) 0.0716(3) 0.0553(19) Uani 1 1 d . . . . .
H20A H 0.294782 -0.007645 0.045980 0.083 Uiso 1 1 calc R U . . .
H20B H 0.412816 0.048988 0.047950 0.083 Uiso 1 1 calc R U . . .
H20C H 0.313895 0.072857 0.077883 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0178(5) 0.1679(3) 0.7185(2) 0.0274(10) Uani 1 1 d . . . . .
H21 H -0.012071 0.209916 0.721410 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0497(4) 0.1511(3) 0.6609(2) 0.0254(10) Uani 1 1 d . . . . .
H22 H 0.041038 0.180643 0.624804 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0950(4) 0.0903(3) 0.6561(2) 0.0232(9) Uani 1 1 d . . . . .
C24 C 0.1049(5) 0.0493(3) 0.7101(2) 0.0299(11) Uani 1 1 d . . . . .
H24 H 0.135054 0.007248 0.708581 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0710(5) 0.0695(3) 0.7665(3) 0.0291(11) Uani 1 1 d . . . . .
H25 H 0.079417 0.041019 0.803465 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1296(4) 0.0686(3) 0.5953(2) 0.0224(9) Uani 1 1 d . . . . .
C27 C 0.2070(4) 0.0242(3) 0.5962(2) 0.0259(10) Uani 1 1 d . . . . .
H27 H 0.241958 0.008418 0.636558 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2314(4) 0.0039(3) 0.5379(2) 0.0265(10) Uani 1 1 d . . . . .
H28 H 0.283531 -0.026456 0.536272 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1770(4) 0.0293(3) 0.4808(2) 0.0236(10) Uani 1 1 d . . . . .
C30 C 0.1969(4) 0.0097(3) 0.4150(2) 0.0245(10) Uani 1 1 d . . . . .
C31 C 0.1787(5) 0.0524(3) 0.3622(2) 0.0301(11) Uani 1 1 d . . . . .
H31 H 0.151888 0.095202 0.367505 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1995(5) 0.0327(3) 0.3026(3) 0.0309(11) Uani 1 1 d . . . . .
H32 H 0.186278 0.062378 0.267044 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2542(4) -0.0695(3) 0.3426(2) 0.0272(10) Uani 1 1 d . . . . .
H33 H 0.280103 -0.112304 0.335773 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2344(4) -0.0530(3) 0.4041(2) 0.0262(10) Uani 1 1 d . . . . .
H34 H 0.246224 -0.084200 0.438598 0.031 Uiso 1 1 calc R U . . .
Rh3 Rh 0.93583(3) 0.33879(2) 1.35641(2) 0.01613(10) Uani 1 1 d . . . . .
Rh4 Rh 0.76635(3) 0.59135(2) 0.65253(2) 0.01848(11) Uani 1 1 d . . . . .
Cl3 Cl 0.90456(9) 0.70695(6) 0.67144(5) 0.0223(2) Uani 1 1 d . . . . .
Cl4 Cl 0.92057(9) 0.54727(6) 0.61766(5) 0.0194(2) Uani 1 1 d . . . . .
N5 N 0.8992(3) 0.3730(2) 1.25948(18) 0.0190(8) Uani 1 1 d . . . . .
N6 N 0.8867(4) 0.4213(2) 1.0229(2) 0.0289(9) Uani 1 1 d . . . . .
N7 N 0.8832(4) 0.4461(2) 0.9627(2) 0.0282(9) Uani 1 1 d . . . . .
N8 N 0.8233(3) 0.5683(2) 0.75069(18) 0.0209(8) Uani 1 1 d . . . . .
C35 C 0.9160(4) 0.2823(3) 1.4436(2) 0.0263(10) Uani 1 1 d . . . . .
C36 C 0.8532(5) 0.2371(3) 1.3866(3) 0.0297(11) Uani 1 1 d . . . . .
C37 C 0.7697(4) 0.2729(3) 1.3526(2) 0.0262(10) Uani 1 1 d . . . . .
C38 C 0.7812(4) 0.3406(3) 1.3888(2) 0.0249(10) Uani 1 1 d . . . . .
C39 C 0.8695(4) 0.3447(3) 1.4460(2) 0.0234(10) Uani 1 1 d . . . . .
C40 C 1.0069(6) 0.2628(4) 1.4946(3) 0.0483(16) Uani 1 1 d . . . . .
H40A H 1.051866 0.236000 1.473169 0.072 Uiso 1 1 calc R U . . .
H40B H 0.971435 0.232719 1.526043 0.072 Uiso 1 1 calc R U . . .
H40C H 1.056821 0.307032 1.518005 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8713(6) 0.1649(3) 1.3681(4) 0.0466(15) Uani 1 1 d . . . . .
H41A H 0.856826 0.157432 1.319997 0.070 Uiso 1 1 calc R U . . .
H41B H 0.818882 0.127363 1.385694 0.070 Uiso 1 1 calc R U . . .
H41C H 0.950140 0.162388 1.386501 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6835(5) 0.2436(4) 1.2913(3) 0.0420(14) Uani 1 1 d . . . . .
H42A H 0.671363 0.283325 1.263418 0.063 Uiso 1 1 calc R U . . .
H42B H 0.611402 0.220175 1.303196 0.063 Uiso 1 1 calc R U . . .
H42C H 0.711364 0.208275 1.267202 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7074(4) 0.3938(3) 1.3737(3) 0.0352(12) Uani 1 1 d . . . . .
H43A H 0.753809 0.443001 1.385066 0.053 Uiso 1 1 calc R U . . .
H43B H 0.647291 0.385002 1.399653 0.053 Uiso 1 1 calc R U . . .
H43C H 0.672702 0.388472 1.326677 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9064(5) 0.4052(3) 1.4982(3) 0.0353(12) Uani 1 1 d . . . . .
H44A H 0.986024 0.408218 1.519466 0.053 Uiso 1 1 calc R U . . .
H44B H 0.858060 0.396429 1.531089 0.053 Uiso 1 1 calc R U . . .
H44C H 0.899333 0.450756 1.478293 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6450(4) 0.6290(3) 0.5787(3) 0.0322(12) Uani 1 1 d . . . . .
C46 C 0.6478(4) 0.5566(3) 0.5604(3) 0.0346(12) Uani 1 1 d . . . . .
C47 C 0.6171(4) 0.5107(3) 0.6123(3) 0.0334(12) Uani 1 1 d . . . . .
C48 C 0.5906(4) 0.5555(3) 0.6611(3) 0.0295(11) Uani 1 1 d . . . . .
C49 C 0.6122(4) 0.6290(3) 0.6422(3) 0.0291(11) Uani 1 1 d . . . . .
C50 C 0.6689(6) 0.6928(4) 0.5399(3) 0.0519(18) Uani 1 1 d . . . . .
H50A H 0.703081 0.735973 0.569873 0.078 Uiso 1 1 calc R U . . .
H50B H 0.597530 0.699197 0.512458 0.078 Uiso 1 1 calc R U . . .
H50C H 0.721841 0.685602 0.511612 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6770(6) 0.5310(5) 0.4983(3) 0.056(2) Uani 1 1 d . . . . .
H51A H 0.740463 0.566578 0.487652 0.084 Uiso 1 1 calc R U . . .
H51B H 0.610441 0.524991 0.462225 0.084 Uiso 1 1 calc R U . . .
H51C H 0.699122 0.484515 0.504419 0.084 Uiso 1 1 calc R U . . .
C52 C 0.6082(6) 0.4314(3) 0.6106(4) 0.0540(18) Uani 1 1 d . . . . .
H52A H 0.674789 0.420155 0.596241 0.081 Uiso 1 1 calc R U . . .
H52B H 0.538642 0.406979 0.579585 0.081 Uiso 1 1 calc R U . . .
H52C H 0.605266 0.414591 0.654673 0.081 Uiso 1 1 calc R U . . .
C53 C 0.5490(5) 0.5301(4) 0.7212(3) 0.0488(17) Uani 1 1 d . . . . .
H53A H 0.587158 0.492235 0.738899 0.073 Uiso 1 1 calc R U . . .
H53B H 0.466390 0.510637 0.709995 0.073 Uiso 1 1 calc R U . . .
H53C H 0.565876 0.570719 0.754472 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5998(5) 0.6946(4) 0.6793(4) 0.0449(15) Uani 1 1 d . . . . .
H54A H 0.593150 0.683234 0.724432 0.067 Uiso 1 1 calc R U . . .
H54B H 0.531160 0.709822 0.657314 0.067 Uiso 1 1 calc R U . . .
H54C H 0.666842 0.733755 0.680285 0.067 Uiso 1 1 calc R U . . .
C55 C 0.9028(4) 0.3330(3) 1.2057(2) 0.0263(10) Uani 1 1 d . . . . .
H55 H 0.920408 0.286859 1.211267 0.032 Uiso 1 1 calc R U . . .
C56 C 0.8822(5) 0.3559(3) 1.1434(2) 0.0269(10) Uani 1 1 d . . . . .
H56 H 0.885577 0.325728 1.106793 0.032 Uiso 1 1 calc R U . . .
C57 C 0.8564(4) 0.4233(3) 1.1335(2) 0.0215(9) Uani 1 1 d . . . . .
C58 C 0.8487(4) 0.4636(3) 1.1884(2) 0.0247(10) Uani 1 1 d . . . . .
H58 H 0.828315 0.509095 1.183757 0.030 Uiso 1 1 calc R U . . .
C59 C 0.8707(4) 0.4375(3) 1.2501(2) 0.0233(10) Uani 1 1 d . . . . .
H59 H 0.865688 0.466015 1.287301 0.028 Uiso 1 1 calc R U . . .
C60 C 0.8415(4) 0.4518(3) 1.0670(2) 0.0215(9) Uani 1 1 d . . . . .
C61 C 0.7855(5) 0.5079(3) 1.0521(2) 0.0288(11) Uani 1 1 d . . . . .
H61 H 0.750691 0.527628 1.083394 0.035 Uiso 1 1 calc R U . . .
C62 C 0.7824(5) 0.5337(3) 0.9907(2) 0.0281(11) Uani 1 1 d . . . . .
H62 H 0.746316 0.572323 0.978239 0.034 Uiso 1 1 calc R U . . .
C63 C 0.8342(4) 0.5014(3) 0.9474(2) 0.0237(10) Uani 1 1 d . . . . .
C64 C 0.8356(4) 0.5254(3) 0.8798(2) 0.0228(9) Uani 1 1 d . . . . .
C65 C 0.8491(4) 0.4803(3) 0.8295(2) 0.0249(10) Uani 1 1 d . . . . .
H65 H 0.862924 0.433788 0.838521 0.030 Uiso 1 1 calc R U . . .
C66 C 0.8423(4) 0.5031(3) 0.7662(2) 0.0248(10) Uani 1 1 d . . . . .
H66 H 0.851393 0.471306 0.732371 0.030 Uiso 1 1 calc R U . . .
C67 C 0.8153(5) 0.6136(3) 0.7999(2) 0.0285(11) Uani 1 1 d . . . . .
H67 H 0.804985 0.660598 0.789981 0.034 Uiso 1 1 calc R U . . .
C68 C 0.8216(5) 0.5947(3) 0.8640(3) 0.0309(11) Uani 1 1 d . . . . .
H68 H 0.816392 0.628460 0.897347 0.037 Uiso 1 1 calc R U . . .
S1 S 0.60325(18) 0.19977(10) 0.47466(10) 0.0570(5) Uani 1 1 d . . . . .
F1 F 0.4894(6) 0.0780(3) 0.5063(5) 0.137(3) Uani 1 1 d . U . . .
F2 F 0.4097(5) 0.1652(3) 0.5144(5) 0.128(3) Uani 1 1 d . U . . .
F3 F 0.5534(7) 0.1523(6) 0.5819(4) 0.146(4) Uani 1 1 d . U . . .
O1 O 0.6130(5) 0.2710(3) 0.4926(4) 0.085(2) Uani 1 1 d . U . . .
O2 O 0.6903(7) 0.1648(5) 0.4787(5) 0.128(4) Uani 1 1 d . U . . .
O3 O 0.5311(10) 0.1880(5) 0.4070(3) 0.125(3) Uani 1 1 d . U . . .
C69 C 0.5056(6) 0.1475(4) 0.5185(4) 0.060(2) Uani 1 1 d . . . . .
S2 S 0.7823(7) 0.0785(4) 0.1671(3) 0.0638(19) Uani 0.476(10) 1 d D . P A 1
O4 O 0.7144(12) 0.0292(11) 0.1995(11) 0.110(7) Uani 0.476(10) 1 d D U P A 1
O5 O 0.8491(12) 0.1442(9) 0.2035(7) 0.118(7) Uani 0.476(10) 1 d D U P A 1
O6 O 0.8429(16) 0.0485(11) 0.1223(11) 0.091(7) Uani 0.476(10) 1 d D U P A 1
C70 C 0.6873(18) 0.1106(11) 0.1130(11) 0.081(7) Uani 0.476(10) 1 d D U P A 1
F4 F 0.6183(11) 0.1421(8) 0.1431(7) 0.062(4) Uani 0.476(10) 1 d D U P A 1
F5 F 0.6156(10) 0.0636(10) 0.0671(6) 0.116(6) Uani 0.476(10) 1 d D U P A 1
F6 F 0.7329(12) 0.1622(9) 0.0765(9) 0.092(5) Uani 0.476(10) 1 d D U P A 1
S2' S 0.7367(6) 0.0527(3) 0.1609(4) 0.081(2) Uani 0.524(10) 1 d D U P A 2
O4' O 0.6607(11) -0.0068(6) 0.1239(10) 0.138(9) Uani 0.524(10) 1 d D U P A 2
O5' O 0.7110(19) 0.0684(12) 0.2231(7) 0.136(9) Uani 0.524(10) 1 d D U P A 2
O6' O 0.8555(14) 0.0609(13) 0.1571(15) 0.154(10) Uani 0.524(10) 1 d D U P A 2
C70' C 0.6992(14) 0.1259(8) 0.1144(7) 0.050(4) Uani 0.524(10) 1 d D U P A 2
F4' F 0.5955(13) 0.1288(12) 0.1168(11) 0.124(8) Uani 0.524(10) 1 d D U P A 2
F5' F 0.7085(19) 0.1173(11) 0.0533(5) 0.155(9) Uani 0.524(10) 1 d D U P A 2
F6' F 0.7703(9) 0.1875(5) 0.1357(8) 0.092(4) Uani 0.524(10) 1 d D U P A 2
S3 S 0.37301(17) 0.28802(11) 0.07901(10) 0.0569(4) Uani 1 1 d . . . . .
F7 F 0.5810(7) 0.2794(6) 0.1253(5) 0.164(4) Uani 1 1 d . U . . .
F8 F 0.5201(12) 0.2619(8) 0.0162(7) 0.226(6) Uani 1 1 d . U . . .
F9 F 0.5680(8) 0.3671(6) 0.0681(7) 0.195(5) Uani 1 1 d . U . . .
O7 O 0.3821(9) 0.3198(7) 0.1434(4) 0.143(4) Uani 1 1 d . . . . .
O8 O 0.3367(8) 0.2120(4) 0.0734(4) 0.116(3) Uani 1 1 d . . . . .
O9 O 0.3215(7) 0.3221(4) 0.0253(4) 0.092(2) Uani 1 1 d . . . . .
C71 C 0.5198(13) 0.3018(8) 0.0726(7) 0.108(4) Uani 1 1 d . . . . .
S4 S 0.19304(17) 0.38229(10) 0.67523(9) 0.0542(4) Uani 1 1 d . . . . .
F10 F 0.3035(5) 0.2810(3) 0.7127(3) 0.0897(17) Uani 1 1 d . . . . .
F11 F 0.2395(5) 0.2755(3) 0.6101(3) 0.0846(15) Uani 1 1 d . . . . .
F12 F 0.3822(5) 0.3590(4) 0.6510(4) 0.112(2) Uani 1 1 d . . . . .
O10 O 0.0926(6) 0.3334(4) 0.6839(5) 0.103(3) Uani 1 1 d . . . . .
O11 O 0.1782(7) 0.4191(4) 0.6169(4) 0.097(2) Uani 1 1 d . . . . .
O12 O 0.2549(8) 0.4262(5) 0.7315(4) 0.113(3) Uani 1 1 d . . . . .
C72 C 0.2847(6) 0.3263(5) 0.6647(4) 0.066(2) Uani 1 1 d . . . . .
C73 C 0.4854(14) 0.4699(11) 0.8888(9) 0.073(5) Uani 0.5 1 d D U P . .
H73A H 0.455578 0.480664 0.927772 0.110 Uiso 0.5 1 calc R U P . .
H73B H 0.548820 0.509575 0.884405 0.110 Uiso 0.5 1 calc R U P . .
H73C H 0.424782 0.464489 0.849438 0.110 Uiso 0.5 1 calc R U P . .
C74 C 0.525(2) 0.4036(14) 0.8961(12) 0.133(10) Uani 0.5 1 d D U P . .
H74A H 0.461898 0.363058 0.900638 0.160 Uiso 0.5 1 calc R U P . .
H74B H 0.586477 0.408340 0.935758 0.160 Uiso 0.5 1 calc R U P . .
C75 C 0.6060(19) 0.3224(9) 0.8331(12) 0.082(6) Uani 0.5 1 d D U P . .
H75A H 0.674756 0.323398 0.867440 0.099 Uiso 0.5 1 calc R U P . .
H75B H 0.544852 0.281200 0.839192 0.099 Uiso 0.5 1 calc R U P . .
C76 C 0.6305(17) 0.3167(12) 0.7696(15) 0.109(9) Uani 0.5 1 d . U P . .
H76A H 0.574778 0.276524 0.743315 0.163 Uiso 0.5 1 calc R U P . .
H76B H 0.707326 0.307953 0.773199 0.163 Uiso 0.5 1 calc R U P . .
H76C H 0.626256 0.361835 0.748261 0.163 Uiso 0.5 1 calc R U P . .
O13 O 0.5693(12) 0.3900(8) 0.8360(9) 0.106(5) Uani 0.5 1 d D . P . .
O14 O 0.0304(14) 0.2071(8) 0.1565(7) 0.184(6) Uani 1 1 d D . . . .
H14 H -0.004047 0.182850 0.121258 0.276 Uiso 1 1 calc R U . . .
C77 C 0.1161(10) 0.1784(6) 0.1844(5) 0.086(3) Uani 1 1 d D . . . .
H77A H 0.188381 0.213495 0.186949 0.130 Uiso 1 1 calc R U . . .
H77B H 0.116153 0.134808 0.158027 0.130 Uiso 1 1 calc R U . . .
H77C H 0.106928 0.165700 0.228957 0.130 Uiso 1 1 calc R U . . .
O15 O 0.8788(11) 0.3527(6) 0.6933(10) 0.205(7) Uani 1 1 d D U . . .
H15 H 0.947233 0.351736 0.693812 0.307 Uiso 1 1 calc R U . . .
C78 C 0.8082(12) 0.2959(7) 0.6523(7) 0.121(5) Uani 1 1 d D U . . .
H78A H 0.842773 0.253731 0.655734 0.181 Uiso 1 1 calc R U . . .
H78B H 0.797852 0.309854 0.606683 0.181 Uiso 1 1 calc R U . . .
H78C H 0.734033 0.283926 0.665400 0.181 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0160 2.8650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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
N1 Rh1 C2 122.6(3) . .
N1 Rh1 C1 159.4(2) . .
C2 Rh1 C1 38.8(3) . .
N1 Rh1 C4 100.5(2) . .
C2 Rh1 C4 64.3(3) . .
C1 Rh1 C4 65.3(3) . .
N1 Rh1 C5 135.9(3) . .
C2 Rh1 C5 64.6(3) . .
C1 Rh1 C5 38.8(3) . .
C4 Rh1 C5 39.1(3) . .
N1 Rh1 C3 95.8(2) . .
C2 Rh1 C3 37.3(3) . .
C1 Rh1 C3 63.7(3) . .
C4 Rh1 C3 38.2(3) . .
C5 Rh1 C3 63.9(3) . .
N1 Rh1 Cl2 87.75(12) . 2_556
C2 Rh1 Cl2 149.6(3) . 2_556
C1 Rh1 Cl2 111.3(3) . 2_556
C4 Rh1 Cl2 113.5(2) . 2_556
C5 Rh1 Cl2 94.28(19) . 2_556
C3 Rh1 Cl2 151.7(2) . 2_556
N1 Rh1 Cl1 89.59(11) . 2_556
C2 Rh1 Cl1 96.67(18) . 2_556
C1 Rh1 Cl1 100.3(2) . 2_556
C4 Rh1 Cl1 161.01(18) . 2_556
C5 Rh1 Cl1 134.4(3) . 2_556
C3 Rh1 Cl1 125.4(2) . 2_556
Cl2 Rh1 Cl1 82.60(4) 2_556 2_556
N4 Rh2 C14 104.1(2) . .
N4 Rh2 C12 116.03(19) . .
C14 Rh2 C12 65.7(2) . .
N4 Rh2 C13 92.44(19) . .
C14 Rh2 C13 39.5(2) . .
C12 Rh2 C13 38.2(2) . .
N4 Rh2 C11 154.67(19) . .
C14 Rh2 C11 65.9(2) . .
C12 Rh2 C11 38.9(2) . .
C13 Rh2 C11 64.8(2) . .
N4 Rh2 C15 142.6(2) . .
C14 Rh2 C15 39.6(2) . .
C12 Rh2 C15 64.5(2) . .
C13 Rh2 C15 65.0(2) . .
C11 Rh2 C15 38.2(2) . .
N4 Rh2 Cl2 89.61(11) . .
C14 Rh2 Cl2 105.94(16) . .
C12 Rh2 Cl2 154.07(15) . .
C13 Rh2 Cl2 144.57(16) . .
C11 Rh2 Cl2 115.26(16) . .
C15 Rh2 Cl2 93.04(16) . .
N4 Rh2 Cl1 89.21(12) . .
C14 Rh2 Cl1 163.69(17) . .
C12 Rh2 Cl1 100.15(16) . .
C13 Rh2 Cl1 132.24(16) . .
C11 Rh2 Cl1 98.08(17) . .
C15 Rh2 Cl1 128.12(17) . .
Cl2 Rh2 Cl1 83.13(4) . .
Rh2 Cl1 Rh1 96.69(4) . 2_556
Rh2 Cl2 Rh1 97.31(4) . 2_556
C25 N1 C21 117.9(4) . .
C25 N1 Rh1 118.9(3) . .
C21 N1 Rh1 123.0(3) . .
N3 N2 C26 119.6(4) . .
N2 N3 C29 120.0(4) . .
C33 N4 C32 117.7(4) . .
C33 N4 Rh2 120.3(3) . .
C32 N4 Rh2 121.1(3) . .
C2 C1 C5 107.2(6) . .
C2 C1 C6 124.1(10) . .
C5 C1 C6 128.6(11) . .
C2 C1 Rh1 70.5(4) . .
C5 C1 Rh1 71.0(4) . .
C6 C1 Rh1 126.1(6) . .
C3 C2 C1 108.7(6) . .
C3 C2 C7 123.9(10) . .
C1 C2 C7 127.4(10) . .
C3 C2 Rh1 72.4(4) . .
C1 C2 Rh1 70.7(4) . .
C7 C2 Rh1 123.4(6) . .
C2 C3 C4 109.9(6) . .
C2 C3 C8 126.7(9) . .
C4 C3 C8 123.4(9) . .
C2 C3 Rh1 70.2(4) . .
C4 C3 Rh1 70.3(4) . .
C8 C3 Rh1 126.5(6) . .
C3 C4 C5 106.5(6) . .
C3 C4 C9 127.7(9) . .
C5 C4 C9 125.6(9) . .
C3 C4 Rh1 71.5(3) . .
C5 C4 Rh1 70.5(4) . .
C9 C4 Rh1 126.7(5) . .
C1 C5 C4 107.6(6) . .
C1 C5 C10 127.8(10) . .
C4 C5 C10 124.6(10) . .
C1 C5 Rh1 70.1(4) . .
C4 C5 Rh1 70.4(3) . .
C10 C5 Rh1 125.9(5) . .
C15 C11 C12 107.7(5) . .
C15 C11 C16 126.3(6) . .
C12 C11 C16 126.0(6) . .
C15 C11 Rh2 71.0(3) . .
C12 C11 Rh2 69.8(3) . .
C16 C11 Rh2 126.6(4) . .
C13 C12 C11 109.0(5) . .
C13 C12 C17 125.5(5) . .
C11 C12 C17 125.4(6) . .
C13 C12 Rh2 71.3(3) . .
C11 C12 Rh2 71.3(3) . .
C17 C12 Rh2 126.8(4) . .
C12 C13 C14 108.5(5) . .
C12 C13 C18 126.6(5) . .
C14 C13 C18 124.9(6) . .
C12 C13 Rh2 70.5(3) . .
C14 C13 Rh2 69.2(3) . .
C18 C13 Rh2 126.2(4) . .
C13 C14 C15 106.0(5) . .
C13 C14 C19 127.2(5) . .
C15 C14 C19 126.5(5) . .
C13 C14 Rh2 71.2(3) . .
C15 C14 Rh2 71.5(3) . .
C19 C14 Rh2 126.3(4) . .
C11 C15 C14 108.7(5) . .
C11 C15 C20 126.5(6) . .
C14 C15 C20 124.8(6) . .
C11 C15 Rh2 70.8(3) . .
C14 C15 Rh2 68.8(3) . .
C20 C15 Rh2 125.9(4) . .
N1 C21 C22 123.0(5) . .
C21 C22 C23 119.3(4) . .
C24 C23 C22 117.6(4) . .
C24 C23 C26 120.3(4) . .
C22 C23 C26 122.1(4) . .
C23 C24 C25 120.0(5) . .
N1 C25 C24 122.2(5) . .
N2 C26 C27 122.0(4) . .
N2 C26 C23 116.3(4) . .
C27 C26 C23 121.7(4) . .
C28 C27 C26 118.5(4) . .
C27 C28 C29 117.4(5) . .
N3 C29 C28 122.5(4) . .
N3 C29 C30 116.0(4) . .
C28 C29 C30 121.6(4) . .
C31 C30 C34 117.6(4) . .
C31 C30 C29 121.8(5) . .
C34 C30 C29 120.5(4) . .
C32 C31 C30 119.8(5) . .
N4 C32 C31 122.7(5) . .
N4 C33 C34 122.7(5) . .
C33 C34 C30 119.4(4) . .
N5 Rh3 C38 101.25(16) . .
N5 Rh3 C37 95.38(17) . .
C38 Rh3 C37 39.4(2) . .
N5 Rh3 C36 123.94(19) . .
C38 Rh3 C36 65.6(2) . .
C37 Rh3 C36 39.0(2) . .
N5 Rh3 C35 160.66(18) . .
C38 Rh3 C35 65.50(19) . .
C37 Rh3 C35 65.37(19) . .
C36 Rh3 C35 38.8(2) . .
N5 Rh3 C39 136.46(17) . .
C38 Rh3 C39 38.87(18) . .
C37 Rh3 C39 64.97(19) . .
C36 Rh3 C39 64.57(19) . .
C35 Rh3 C39 38.43(19) . .
N5 Rh3 Cl4 86.46(11) . 2_767
C38 Rh3 Cl4 113.76(14) . 2_767
C37 Rh3 Cl4 152.94(15) . 2_767
C36 Rh3 Cl4 149.56(15) . 2_767
C35 Rh3 Cl4 111.42(14) . 2_767
C39 Rh3 Cl4 95.39(13) . 2_767
N5 Rh3 Cl3 89.72(11) . 2_767
C38 Rh3 Cl3 160.10(14) . 2_767
C37 Rh3 Cl3 123.77(15) . 2_767
C36 Rh3 Cl3 94.46(15) . 2_767
C35 Rh3 Cl3 99.37(14) . 2_767
C39 Rh3 Cl3 133.75(14) . 2_767
Cl4 Rh3 Cl3 83.17(4) 2_767 2_767
N8 Rh4 C47 107.53(19) . .
N8 Rh4 C49 111.18(18) . .
C47 Rh4 C49 66.2(2) . .
N8 Rh4 C48 91.20(18) . .
C47 Rh4 C48 39.0(2) . .
C49 Rh4 C48 39.2(2) . .
N8 Rh4 C46 146.9(2) . .
C47 Rh4 C46 39.6(2) . .
C49 Rh4 C46 65.4(2) . .
C48 Rh4 C46 65.1(2) . .
N8 Rh4 C45 150.51(18) . .
C47 Rh4 C45 66.0(2) . .
C49 Rh4 C45 39.3(2) . .
C48 Rh4 C45 65.4(2) . .
C46 Rh4 C45 38.5(2) . .
N8 Rh4 Cl4 90.94(11) . .
C47 Rh4 Cl4 104.26(16) . .
C49 Rh4 Cl4 157.52(15) . .
C48 Rh4 Cl4 141.24(16) . .
C46 Rh4 Cl4 94.06(15) . .
C45 Rh4 Cl4 118.51(15) . .
N8 Rh4 Cl3 89.64(11) . .
C47 Rh4 Cl3 160.64(16) . .
C49 Rh4 Cl3 99.70(16) . .
C48 Rh4 Cl3 134.90(16) . .
C46 Rh4 Cl3 123.42(17) . .
C45 Rh4 Cl3 94.65(16) . .
Cl4 Rh4 Cl3 83.81(4) . .
Rh4 Cl3 Rh3 96.35(4) . 2_767
Rh4 Cl4 Rh3 96.44(4) . 2_767
C55 N5 C59 117.4(4) . .
C55 N5 Rh3 122.8(3) . .
C59 N5 Rh3 119.8(3) . .
C60 N6 N7 120.2(4) . .
C63 N7 N6 119.4(4) . .
C66 N8 C67 117.7(4) . .
C66 N8 Rh4 121.9(3) . .
C67 N8 Rh4 118.7(3) . .
C39 C35 C36 108.0(4) . .
C39 C35 C40 126.7(5) . .
C36 C35 C40 125.0(5) . .
C39 C35 Rh3 71.6(3) . .
C36 C35 Rh3 70.5(3) . .
C40 C35 Rh3 128.0(4) . .
C35 C36 C37 108.1(4) . .
C35 C36 C41 125.0(5) . .
C37 C36 C41 127.0(5) . .
C35 C36 Rh3 70.7(3) . .
C37 C36 Rh3 70.0(3) . .
C41 C36 Rh3 126.0(4) . .
C36 C37 C38 107.9(4) . .
C36 C37 C42 125.9(5) . .
C38 C37 C42 126.2(5) . .
C36 C37 Rh3 70.9(3) . .
C38 C37 Rh3 70.2(3) . .
C42 C37 Rh3 125.9(4) . .
C39 C38 C37 107.4(4) . .
C39 C38 C43 125.6(5) . .
C37 C38 C43 126.7(5) . .
C39 C38 Rh3 72.0(3) . .
C37 C38 Rh3 70.4(3) . .
C43 C38 Rh3 127.5(4) . .
C35 C39 C38 108.5(4) . .
C35 C39 C44 126.4(5) . .
C38 C39 C44 125.1(5) . .
C35 C39 Rh3 70.0(3) . .
C38 C39 Rh3 69.1(3) . .
C44 C39 Rh3 126.1(4) . .
C46 C45 C49 107.5(5) . .
C46 C45 C50 126.9(6) . .
C49 C45 C50 125.7(6) . .
C46 C45 Rh4 70.4(3) . .
C49 C45 Rh4 69.0(3) . .
C50 C45 Rh4 126.8(4) . .
C45 C46 C47 108.8(5) . .
C45 C46 C51 126.2(6) . .
C47 C46 C51 125.0(6) . .
C45 C46 Rh4 71.1(3) . .
C47 C46 Rh4 69.1(3) . .
C51 C46 Rh4 125.7(4) . .
C48 C47 C46 107.2(5) . .
C48 C47 C52 127.9(6) . .
C46 C47 C52 124.8(6) . .
C48 C47 Rh4 71.5(3) . .
C46 C47 Rh4 71.2(3) . .
C52 C47 Rh4 125.8(4) . .
C47 C48 C49 108.4(5) . .
C47 C48 C53 125.4(6) . .
C49 C48 C53 126.2(5) . .
C47 C48 Rh4 69.5(3) . .
C49 C48 Rh4 69.4(3) . .
C53 C48 Rh4 126.4(4) . .
C48 C49 C45 108.0(5) . .
C48 C49 C54 127.3(5) . .
C45 C49 C54 124.6(5) . .
C48 C49 Rh4 71.3(3) . .
C45 C49 Rh4 71.7(3) . .
C54 C49 Rh4 124.3(4) . .
N5 C55 C56 122.8(5) . .
C55 C56 C57 120.1(5) . .
C58 C57 C56 117.3(4) . .
C58 C57 C60 121.2(4) . .
C56 C57 C60 121.4(4) . .
C59 C58 C57 119.7(4) . .
N5 C59 C58 122.6(4) . .
N6 C60 C61 122.1(4) . .
N6 C60 C57 115.7(4) . .
C61 C60 C57 122.1(4) . .
C62 C61 C60 117.8(5) . .
C61 C62 C63 117.6(5) . .
N7 C63 C62 122.7(4) . .
N7 C63 C64 115.5(4) . .
C62 C63 C64 121.8(4) . .
C65 C64 C68 117.1(4) . .
C65 C64 C63 121.8(4) . .
C68 C64 C63 121.0(4) . .
C66 C65 C64 120.0(5) . .
N8 C66 C65 122.6(4) . .
N8 C67 C68 122.9(5) . .
C67 C68 C64 119.6(5) . .
O2 S1 O1 126.3(6) . .
O2 S1 O3 110.5(6) . .
O1 S1 O3 104.9(5) . .
O2 S1 C69 105.0(3) . .
O1 S1 C69 107.5(4) . .
O3 S1 C69 99.4(5) . .
F2 C69 F1 109.8(7) . .
F2 C69 F3 107.1(8) . .
F1 C69 F3 99.3(8) . .
F2 C69 S1 116.1(5) . .
F1 C69 S1 113.9(6) . .
F3 C69 S1 109.2(6) . .
O4 S2 O5 118.2(12) . .
O4 S2 O6 116.7(13) . .
O5 S2 O6 112.8(11) . .
O4 S2 C70 103.5(10) . .
O5 S2 C70 101.2(11) . .
O6 S2 C70 100.7(13) . .
F5 C70 F6 102.2(18) . .
F5 C70 F4 104.4(16) . .
F6 C70 F4 104.1(17) . .
F5 C70 S2 117.3(16) . .
F6 C70 S2 115.0(15) . .
F4 C70 S2 112.4(15) . .
O4' S2' O5' 114.4(10) . .
O4' S2' O6' 116.0(12) . .
O5' S2' O6' 117.9(15) . .
O4' S2' C70' 100.8(11) . .
O5' S2' C70' 102.2(12) . .
O6' S2' C70' 101.6(12) . .
F4' C70' F5' 109.7(16) . .
F4' C70' F6' 111.5(15) . .
F5' C70' F6' 103.9(14) . .
F4' C70' S2' 109.1(14) . .
F5' C70' S2' 111.0(14) . .
F6' C70' S2' 111.5(11) . .
O8 S3 O9 113.7(4) . .
O8 S3 O7 114.0(7) . .
O9 S3 O7 117.2(5) . .
O8 S3 C71 102.8(6) . .
O9 S3 C71 105.0(6) . .
O7 S3 C71 101.7(7) . .
F9 C71 F7 106.3(13) . .
F9 C71 F8 108.9(14) . .
F7 C71 F8 110.9(13) . .
F9 C71 S3 114.6(11) . .
F7 C71 S3 110.7(10) . .
F8 C71 S3 105.5(11) . .
O12 S4 O11 114.6(5) . .
O12 S4 O10 115.5(6) . .
O11 S4 O10 113.7(5) . .
O12 S4 C72 101.7(4) . .
O11 S4 C72 105.8(4) . .
O10 S4 C72 103.6(4) . .
F12 C72 F10 109.4(7) . .
F12 C72 F11 102.0(7) . .
F10 C72 F11 99.8(7) . .
F12 C72 S4 115.2(7) . .
F10 C72 S4 116.0(5) . .
F11 C72 S4 112.4(5) . .
C73 C74 O13 107.2(17) . .
C76 C75 O13 104.6(16) . .
C75 O13 C74 114.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 2.116(4) .
Rh1 C2 2.125(6) .
Rh1 C1 2.128(6) .
Rh1 C4 2.138(6) .
Rh1 C5 2.140(6) .
Rh1 C3 2.153(6) .
Rh1 Cl2 2.4526(12) 2_556
Rh1 Cl1 2.4649(12) 2_556
Rh2 N4 2.126(4) .
Rh2 C14 2.130(5) .
Rh2 C12 2.145(5) .
Rh2 C13 2.156(5) .
Rh2 C11 2.164(5) .
Rh2 C15 2.166(5) .
Rh2 Cl2 2.4405(11) .
Rh2 Cl1 2.4516(12) .
N1 C25 1.336(6) .
N1 C21 1.343(6) .
N2 N3 1.337(6) .
N2 C26 1.345(6) .
N3 C29 1.339(6) .
N4 C33 1.338(7) .
N4 C32 1.355(7) .
C1 C2 1.412(12) .
C1 C5 1.419(13) .
C1 C6 1.499(12) .
C2 C3 1.370(11) .
C2 C7 1.517(11) .
C3 C4 1.404(10) .
C3 C8 1.490(11) .
C4 C5 1.433(12) .
C4 C9 1.496(11) .
C5 C10 1.504(11) .
C11 C15 1.417(9) .
C11 C12 1.434(8) .
C11 C16 1.488(9) .
C12 C13 1.409(8) .
C12 C17 1.496(9) .
C13 C14 1.450(8) .
C13 C18 1.490(8) .
C14 C15 1.457(8) .
C14 C19 1.483(9) .
C15 C20 1.496(8) .
C21 C22 1.374(7) .
C22 C23 1.389(7) .
C23 C24 1.382(7) .
C23 C26 1.479(7) .
C24 C25 1.382(7) .
C26 C27 1.394(7) .
C27 C28 1.363(7) .
C28 C29 1.395(7) .
C29 C30 1.481(7) .
C30 C31 1.390(7) .
C30 C34 1.390(7) .
C31 C32 1.364(7) .
C33 C34 1.381(7) .
Rh3 N5 2.122(4) .
Rh3 C38 2.132(5) .
Rh3 C37 2.135(5) .
Rh3 C36 2.147(5) .
Rh3 C35 2.150(5) .
Rh3 C39 2.171(4) .
Rh3 Cl4 2.4535(11) 2_767
Rh3 Cl3 2.4556(11) 2_767
Rh4 N8 2.109(4) .
Rh4 C47 2.131(5) .
Rh4 C49 2.133(5) .
Rh4 C48 2.158(5) .
Rh4 C46 2.159(5) .
Rh4 C45 2.169(5) .
Rh4 Cl4 2.4385(11) .
Rh4 Cl3 2.4401(12) .
N5 C55 1.345(6) .
N5 C59 1.350(6) .
N6 C60 1.334(6) .
N6 N7 1.340(6) .
N7 C63 1.333(6) .
N8 C66 1.343(6) .
N8 C67 1.347(7) .
C35 C39 1.422(7) .
C35 C36 1.428(8) .
C35 C40 1.497(7) .
C36 C37 1.431(8) .
C36 C41 1.485(8) .
C37 C38 1.437(7) .
C37 C42 1.496(7) .
C38 C39 1.432(7) .
C38 C43 1.493(7) .
C39 C44 1.490(7) .
C45 C46 1.426(8) .
C45 C49 1.448(7) .
C45 C50 1.478(8) .
C46 C47 1.455(9) .
C46 C51 1.494(8) .
C47 C48 1.431(8) .
C47 C52 1.485(9) .
C48 C49 1.441(8) .
C48 C53 1.488(8) .
C49 C54 1.495(8) .
C55 C56 1.368(7) .
C56 C57 1.392(7) .
C57 C58 1.385(7) .
C57 C60 1.486(6) .
C58 C59 1.381(7) .
C60 C61 1.394(7) .
C61 C62 1.370(7) .
C62 C63 1.392(7) .
C63 C64 1.485(6) .
C64 C65 1.387(7) .
C64 C68 1.400(7) .
C65 C66 1.385(7) .
C67 C68 1.376(7) .
S1 O2 1.361(6) .
S1 O1 1.367(6) .
S1 O3 1.491(8) .
S1 C69 1.788(7) .
F1 C69 1.300(10) .
F2 C69 1.277(8) .
F3 C69 1.323(11) .
S2 O4 1.390(12) .
S2 O5 1.440(13) .
S2 O6 1.465(12) .
S2 C70 1.68(2) .
C70 F5 1.333(18) .
C70 F6 1.343(18) .
C70 F4 1.362(18) .
S2' O4' 1.403(12) .
S2' O5' 1.421(13) .
S2' O6' 1.447(14) .
S2' C70' 1.802(14) .
C70' F4' 1.292(15) .
C70' F5' 1.302(14) .
C70' F6' 1.309(15) .
S3 O8 1.411(7) .
S3 O9 1.412(6) .
S3 O7 1.424(7) .
S3 C71 1.791(15) .
F7 C71 1.336(15) .
F8 C71 1.377(17) .
F9 C71 1.269(15) .
S4 O12 1.405(7) .
S4 O11 1.411(7) .
S4 O10 1.419(7) .
S4 C72 1.739(10) .
F10 C72 1.350(9) .
F11 C72 1.412(10) .
F12 C72 1.309(8) .
C73 C74 1.444(18) .
C74 O13 1.485(17) .
C75 C76 1.41(3) .
C75 O13 1.450(16) .
O14 C77 1.327(13) .
O15 C78 1.381(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15 O10 0.84 1.93 2.762(13) 169.3 1_655
