#------------------------------------------------------------------------------
#$Date: 2020-12-29 00:19:51 +0200 (Tue, 29 Dec 2020) $
#$Revision: 260176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518346.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_4518346
loop_
_publ_author_name
'Murai, Takuya'
'Lu, Wenjie'
'Kuribayashi, Toshifumi'
'Morisaki, Kazuhiro'
'Ueda, Yoshihiro'
'Hamada, Shohei'
'Kobayashi, Yusuke'
'Sasamori, Takahiro'
'Tokitoh, Norihiro'
'Kawabata, Takeo'
'Furuta, Takumi'
_publ_section_title
;
 Conformational Control in Dirhodium(II) Paddlewheel Catalysts Supported
 by Chalcogen-Bonding Interactions for Stereoselective Intramolecular C--H
 Insertion Reactions
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              568
_journal_page_last               578
_journal_paper_doi               10.1021/acscatal.0c03689
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C96 H64 F12 N4 O14 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C98 H66 Cl6 F12 N4 O14 Rh2'
_chemical_formula_weight         2170.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4646(3)
_cell_length_b                   23.7613(5)
_cell_length_c                   26.3686(6)
_cell_measurement_reflns_used    123019
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      1.714
_cell_volume                     9062.8(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrystalClear
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            123019
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.714
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       prism
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Flack x determined using 4299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         15087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+54.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.841
_reflns_number_gt                11237
_reflns_number_total             15087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03689_si_005.cif
_cod_data_source_block           rh
_cod_database_code               4518346
_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   0.939
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.38465(6) 0.58518(4) 0.72524(4) 0.0294(2) Uani 1 1 d . . . . .
Rh2 Rh 0.33902(6) 0.67487(4) 0.69322(4) 0.0300(2) Uani 1 1 d . . . . .
O1 O 0.4286(6) 0.4989(3) 0.7566(3) 0.033(2) Uani 1 1 d . . . . .
H1 H 0.450(9) 0.480(5) 0.737(5) 0.039 Uiso 1 1 d . U . . .
C1 C 0.3645(9) 0.4762(5) 0.7929(5) 0.049(4) Uani 1 1 d . . . . .
H2 H 0.3010 0.4781 0.7790 0.058 Uiso 1 1 calc R U . . .
H3 H 0.3664 0.4989 0.8243 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3892(11) 0.4145(6) 0.8052(5) 0.058(4) Uani 1 1 d . . . . .
H4 H 0.3450 0.3996 0.8299 0.087 Uiso 1 1 calc R U . . .
H5 H 0.3865 0.3920 0.7741 0.087 Uiso 1 1 calc R U . . .
H6 H 0.4518 0.4128 0.8193 0.087 Uiso 1 1 calc R U . . .
O2 O 0.2877(6) 0.7608(3) 0.6627(3) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.298(9) 0.767(6) 0.632(5) 0.044 Uiso 1 1 d . U . . .
C3 C 0.2911(10) 0.8079(5) 0.6970(6) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.2807 0.7941 0.7319 0.057 Uiso 1 1 calc R U . . .
H9 H 0.2401 0.8341 0.6885 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3808(10) 0.8398(6) 0.6955(6) 0.059(4) Uani 1 1 d . . . . .
H10 H 0.3782 0.8711 0.7197 0.089 Uiso 1 1 calc R U . . .
H11 H 0.4317 0.8146 0.7047 0.089 Uiso 1 1 calc R U . . .
H12 H 0.3910 0.8546 0.6613 0.089 Uiso 1 1 calc R U . . .
O3 O 0.3013(5) 0.5989(3) 0.7852(3) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.2519(9) 0.6443(5) 0.7869(5) 0.037(3) Uani 1 1 d . . . . .
O4 O 0.2571(5) 0.6846(3) 0.7559(3) 0.0334(19) Uani 1 1 d . . . . .
O5 O 0.4914(5) 0.6256(3) 0.7603(3) 0.0312(19) Uani 1 1 d . . . . .
C6 C 0.5023(8) 0.6782(5) 0.7521(4) 0.033(3) Uani 1 1 d . . . . .
O6 O 0.4485(5) 0.7108(3) 0.7289(3) 0.0337(19) Uani 1 1 d . . . . .
O7 O 0.4639(5) 0.5744(3) 0.6629(3) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.4632(9) 0.6131(5) 0.6290(5) 0.033(3) Uani 1 1 d . . . . .
O8 O 0.4194(5) 0.6587(3) 0.6319(3) 0.035(2) Uani 1 1 d . . . . .
O9 O 0.2772(5) 0.5495(3) 0.6869(3) 0.0341(19) Uani 1 1 d . . . . .
C8 C 0.2284(8) 0.5821(5) 0.6603(4) 0.032(3) Uani 1 1 d . . . . .
O10 O 0.2342(5) 0.6353(3) 0.6571(3) 0.0308(19) Uani 1 1 d . . . . .
C9 C 0.1851(8) 0.6461(5) 0.8300(4) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.1283(8) 0.5974(5) 0.8365(5) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.1309 0.5675 0.8126 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0711(9) 0.5943(5) 0.8765(5) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.0322 0.5623 0.8801 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0670(10) 0.6377(6) 0.9139(5) 0.043(3) Uani 1 1 d . . . . .
C13 C 0.0088(11) 0.6342(6) 0.9569(5) 0.053(4) Uani 1 1 d . . . . .
H15 H -0.0291 0.6019 0.9615 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0064(12) 0.6762(7) 0.9915(6) 0.071(5) Uani 1 1 d . . . . .
H16 H -0.0317 0.6727 1.0207 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0587(11) 0.7241(8) 0.9849(6) 0.066(5) Uani 1 1 d . . . . .
H17 H 0.0538 0.7538 1.0089 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1176(11) 0.7299(6) 0.9445(5) 0.052(4) Uani 1 1 d . . . . .
H18 H 0.1554 0.7624 0.9413 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1215(9) 0.6861(5) 0.9070(5) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.1832(8) 0.6899(5) 0.8639(4) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.2497(8) 0.7374(5) 0.8628(4) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.3323(9) 0.7319(5) 0.8879(5) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.3962(9) 0.7758(6) 0.8896(5) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.4534 0.7703 0.9066 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3784(9) 0.8267(5) 0.8673(5) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.4224 0.8563 0.8688 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2937(9) 0.8341(5) 0.8420(5) 0.038(3) Uani 1 1 d . . . . .
C24 C 0.2714(9) 0.8867(5) 0.8182(5) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.3148 0.9167 0.8191 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1876(10) 0.8941(6) 0.7942(5) 0.050(4) Uani 1 1 d . . . . .
H22 H 0.1733 0.9294 0.7792 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1234(10) 0.8499(5) 0.7918(5) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.0658 0.8555 0.7752 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1429(8) 0.7986(5) 0.8132(5) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.0988 0.7690 0.8110 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2290(8) 0.7891(5) 0.8388(5) 0.033(3) Uani 1 1 d . . . . .
N1 N 0.3524(7) 0.6800(5) 0.9139(4) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.3579 0.6487 0.8963 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3629(9) 0.6783(7) 0.9643(6) 0.051(4) Uani 1 1 d . . . . .
O11 O 0.3602(9) 0.7173(5) 0.9934(4) 0.075(4) Uani 1 1 d . . . . .
C30 C 0.3807(12) 0.6187(7) 0.9847(7) 0.065(4) Uani 1 1 d . . . . .
F1 F 0.3532(8) 0.6131(4) 1.0320(4) 0.096(4) Uani 1 1 d . . . . .
F2 F 0.3431(14) 0.5801(4) 0.9581(5) 0.156(7) Uani 1 1 d . . . . .
F3 F 0.4695(9) 0.6070(6) 0.9838(6) 0.138(6) Uani 1 1 d . . . . .
C31 C 0.5860(8) 0.7043(5) 0.7783(5) 0.032(3) Uani 1 1 d . . . . .
C32 C 0.5697(9) 0.7539(5) 0.8064(5) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.5103 0.7710 0.8058 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6396(8) 0.7775(5) 0.8348(5) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.6276 0.8097 0.8550 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7297(9) 0.7538(5) 0.8338(5) 0.040(3) Uani 1 1 d . . . . .
C35 C 0.8023(9) 0.7768(6) 0.8637(5) 0.046(4) Uani 1 1 d . . . . .
H28 H 0.7899 0.8079 0.8853 0.055 Uiso 1 1 calc R U . . .
C36 C 0.8888(11) 0.7550(6) 0.8619(5) 0.050(4) Uani 1 1 d . . . . .
H29 H 0.9367 0.7703 0.8823 0.060 Uiso 1 1 calc R U . . .
C37 C 0.9065(9) 0.7096(5) 0.8296(5) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.9673 0.6946 0.8281 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8393(8) 0.6862(5) 0.8003(5) 0.040(3) Uani 1 1 d . . . . .
H31 H 0.8539 0.6556 0.7786 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7477(8) 0.7071(4) 0.8019(5) 0.031(3) Uani 1 1 d . . . . .
C40 C 0.6731(7) 0.6821(5) 0.7738(4) 0.029(2) Uani 1 1 d . . . . .
C41 C 0.6964(8) 0.6338(5) 0.7397(4) 0.031(3) Uani 1 1 d . . . . .
C42 C 0.6845(7) 0.5790(5) 0.7529(4) 0.031(3) Uani 1 1 d . . . . .
C43 C 0.7154(8) 0.5339(5) 0.7226(5) 0.035(3) Uani 1 1 d . . . . .
H32 H 0.7060 0.4961 0.7332 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7589(9) 0.5452(5) 0.6780(5) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.7810 0.5149 0.6579 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7718(9) 0.6003(5) 0.6610(5) 0.037(3) Uani 1 1 d . . . . .
C46 C 0.8168(9) 0.6134(6) 0.6141(5) 0.043(3) Uani 1 1 d . . . . .
H34 H 0.8392 0.5835 0.5936 0.052 Uiso 1 1 calc R U . . .
C47 C 0.8283(10) 0.6672(6) 0.5980(5) 0.049(4) Uani 1 1 d . . . . .
H35 H 0.8587 0.6746 0.5668 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7950(10) 0.7121(7) 0.6280(5) 0.049(4) Uani 1 1 d . . . . .
H36 H 0.8024 0.7497 0.6165 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7518(9) 0.7019(5) 0.6738(5) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.7301 0.7325 0.6936 0.046 Uiso 1 1 calc R U . . .
C50 C 0.7396(8) 0.6460(5) 0.6913(5) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.6356(7) 0.5665(4) 0.7989(4) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.5885 0.5884 0.8065 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6547(10) 0.5251(5) 0.8309(5) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.7201(8) 0.4934(5) 0.8296(4) 0.068(3) Uani 1 1 d . . . . .
C52 C 0.5851(11) 0.5186(7) 0.8741(6) 0.059(4) Uani 1 1 d . . . . .
F4 F 0.5515(9) 0.4665(4) 0.8751(5) 0.115(5) Uani 1 1 d . . . . .
F5 F 0.6245(8) 0.5278(6) 0.9189(3) 0.101(4) Uani 1 1 d . . . . .
F6 F 0.5130(6) 0.5533(4) 0.8711(3) 0.061(2) Uani 1 1 d . . . . .
C53 C 0.5215(8) 0.6019(5) 0.5825(4) 0.031(3) Uani 1 1 d . . . . .
C54 C 0.5845(8) 0.5564(5) 0.5858(5) 0.034(3) Uani 1 1 d . . . . .
H39 H 0.5877 0.5346 0.6159 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6403(9) 0.5437(5) 0.5459(5) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.6833 0.5137 0.5488 0.051 Uiso 1 1 calc R U . . .
C56 C 0.6350(8) 0.5749(5) 0.4999(4) 0.034(3) Uani 1 1 d . . . . .
C57 C 0.6932(9) 0.5624(6) 0.4574(5) 0.041(3) Uani 1 1 d . . . . .
H41 H 0.7370 0.5327 0.4598 0.049 Uiso 1 1 calc R U . . .
C58 C 0.6867(9) 0.5922(6) 0.4145(5) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.7258 0.5831 0.3867 0.052 Uiso 1 1 calc R U . . .
C59 C 0.6232(9) 0.6368(6) 0.4098(5) 0.042(3) Uani 1 1 d . . . . .
H43 H 0.6193 0.6574 0.3790 0.051 Uiso 1 1 calc R U . . .
C60 C 0.5662(9) 0.6504(5) 0.4502(5) 0.036(3) Uani 1 1 d . . . . .
H44 H 0.5235 0.6806 0.4469 0.043 Uiso 1 1 calc R U . . .
C61 C 0.5707(8) 0.6201(5) 0.4963(4) 0.029(3) Uani 1 1 d . . . . .
C62 C 0.5128(8) 0.6329(5) 0.5390(5) 0.032(3) Uani 1 1 d . . . . .
C63 C 0.4452(8) 0.6806(5) 0.5330(4) 0.031(3) Uani 1 1 d . . . . .
C64 C 0.3598(7) 0.6706(5) 0.5113(4) 0.032(3) Uani 1 1 d . . . . .
C65 C 0.2931(8) 0.7143(5) 0.5067(5) 0.037(3) Uani 1 1 d . . . . .
H45 H 0.2341 0.7064 0.4926 0.045 Uiso 1 1 calc R U . . .
C66 C 0.3140(9) 0.7675(6) 0.5225(5) 0.041(3) Uani 1 1 d . . . . .
H46 H 0.2683 0.7961 0.5206 0.050 Uiso 1 1 calc R U . . .
C67 C 0.4018(8) 0.7803(5) 0.5412(5) 0.034(3) Uani 1 1 d . . . . .
C68 C 0.4287(9) 0.8358(5) 0.5548(5) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.3861 0.8658 0.5506 0.050 Uiso 1 1 calc R U . . .
C69 C 0.5148(10) 0.8469(5) 0.5739(5) 0.044(3) Uani 1 1 d . . . . .
H48 H 0.5314 0.8846 0.5820 0.053 Uiso 1 1 calc R U . . .
C70 C 0.5785(10) 0.8034(5) 0.5818(5) 0.043(3) Uani 1 1 d . . . . .
H49 H 0.6370 0.8114 0.5965 0.051 Uiso 1 1 calc R U . . .
C71 C 0.5565(9) 0.7495(5) 0.5683(5) 0.036(3) Uani 1 1 d . . . . .
H50 H 0.6010 0.7205 0.5728 0.043 Uiso 1 1 calc R U . . .
C72 C 0.4694(9) 0.7361(5) 0.5480(4) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.3368(7) 0.6151(4) 0.4936(4) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.3430 0.5863 0.5142 0.046 Uiso 1 1 calc R U . . .
C73 C 0.3059(9) 0.6065(6) 0.4463(5) 0.043(3) Uani 1 1 d . . . . .
O13 O 0.2947(7) 0.6404(4) 0.4130(3) 0.052(3) Uani 1 1 d . . . . .
C74 C 0.2834(11) 0.5436(6) 0.4352(6) 0.055(4) Uani 1 1 d . . . . .
F7 F 0.3173(10) 0.5088(4) 0.4662(4) 0.125(5) Uani 1 1 d . . . . .
F8 F 0.1897(7) 0.5389(4) 0.4359(4) 0.089(3) Uani 1 1 d . . . . .
F9 F 0.3047(7) 0.5299(4) 0.3884(4) 0.078(3) Uani 1 1 d . . . . .
C75 C 0.1528(8) 0.5568(5) 0.6268(4) 0.032(3) Uani 1 1 d . . . . .
C76 C 0.1332(8) 0.5889(5) 0.5822(4) 0.038(3) Uani 1 1 d . . . . .
H52 H 0.1679 0.6219 0.5750 0.045 Uiso 1 1 calc R U . . .
C77 C 0.0651(9) 0.5723(5) 0.5501(5) 0.042(3) Uani 1 1 d . . . . .
H53 H 0.0550 0.5929 0.5197 0.050 Uiso 1 1 calc R U . . .
C78 C 0.0104(9) 0.5262(6) 0.5604(5) 0.041(3) Uani 1 1 d . . . . .
C79 C -0.0637(10) 0.5087(6) 0.5287(5) 0.049(4) Uani 1 1 d . . . . .
H54 H -0.0778 0.5300 0.4991 0.059 Uiso 1 1 calc R U . . .
C80 C -0.1139(10) 0.4632(6) 0.5394(5) 0.047(3) Uani 1 1 d . . . . .
H55 H -0.1628 0.4528 0.5173 0.057 Uiso 1 1 calc R U . . .
C81 C -0.0965(9) 0.4299(6) 0.5826(5) 0.048(4) Uani 1 1 d . . . . .
H56 H -0.1341 0.3980 0.5897 0.058 Uiso 1 1 calc R U . . .
C82 C -0.0249(9) 0.4438(6) 0.6146(5) 0.041(3) Uani 1 1 d . . . . .
H57 H -0.0123 0.4211 0.6434 0.050 Uiso 1 1 calc R U . . .
C83 C 0.0310(9) 0.4924(5) 0.6046(5) 0.038(3) Uani 1 1 d . . . . .
C84 C 0.1046(8) 0.5092(5) 0.6383(4) 0.033(3) Uani 1 1 d . . . . .
C85 C 0.1233(8) 0.4729(4) 0.6830(4) 0.030(3) Uani 1 1 d . . . . .
C86 C 0.1932(8) 0.4333(5) 0.6809(4) 0.035(3) Uani 1 1 d . . . . .
C87 C 0.2109(9) 0.3945(5) 0.7201(5) 0.042(3) Uani 1 1 d . . . . .
H58 H 0.2600 0.3681 0.7175 0.051 Uiso 1 1 calc R U . . .
C88 C 0.1555(9) 0.3959(5) 0.7619(5) 0.042(3) Uani 1 1 d . . . . .
H59 H 0.1654 0.3693 0.7883 0.050 Uiso 1 1 calc R U . . .
C89 C 0.0834(8) 0.4359(5) 0.7671(5) 0.036(3) Uani 1 1 d . . . . .
C90 C 0.0263(9) 0.4375(5) 0.8116(5) 0.043(3) Uani 1 1 d . . . . .
H60 H 0.0381 0.4120 0.8386 0.052 Uiso 1 1 calc R U . . .
C91 C -0.0443(9) 0.4748(6) 0.8157(5) 0.044(3) Uani 1 1 d . . . . .
H61 H -0.0820 0.4753 0.8452 0.053 Uiso 1 1 calc R U . . .
C92 C -0.0616(9) 0.5135(5) 0.7748(5) 0.041(3) Uani 1 1 d . . . . .
H62 H -0.1108 0.5399 0.7774 0.049 Uiso 1 1 calc R U . . .
C93 C -0.0079(8) 0.5125(5) 0.7325(5) 0.036(3) Uani 1 1 d . . . . .
H63 H -0.0201 0.5384 0.7059 0.043 Uiso 1 1 calc R U . . .
C94 C 0.0665(8) 0.4735(5) 0.7271(5) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.2506(7) 0.4323(4) 0.6359(4) 0.036(2) Uani 1 1 d . . . . .
H64 H 0.2224 0.4309 0.6064 0.044 Uiso 1 1 calc R U . . .
C95 C 0.3441(9) 0.4335(5) 0.6358(5) 0.035(3) Uani 1 1 d . . . . .
O14 O 0.3955(6) 0.4275(3) 0.6717(3) 0.042(2) Uani 1 1 d . . . . .
C96 C 0.3846(10) 0.4437(6) 0.5829(5) 0.045(3) Uani 1 1 d . . . . .
F10 F 0.4732(6) 0.4328(4) 0.5812(3) 0.068(3) Uani 1 1 d . . . . .
F11 F 0.3405(6) 0.4166(4) 0.5467(3) 0.076(3) Uani 1 1 d . . . . .
F12 F 0.3753(7) 0.4990(4) 0.5708(3) 0.072(3) Uani 1 1 d . . . . .
C97 C 0.0610(9) 0.7189(5) 0.6795(6) 0.048(4) Uani 1 1 d . . . . .
H65 H 0.1266 0.7242 0.6906 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0201(3) 0.65465(15) 0.70430(16) 0.0591(11) Uani 1 1 d . . . . .
Cl2 Cl 0.0573(3) 0.71823(16) 0.61251(16) 0.0586(10) Uani 1 1 d . . . . .
Cl3 Cl -0.0049(3) 0.77501(15) 0.70243(16) 0.0621(11) Uani 1 1 d . . . . .
C98 C 0.7663(15) 0.6526(9) 0.9432(9) 0.108(8) Uani 1 1 d . . . . .
H66 H 0.8041 0.6860 0.9329 0.129 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7770(5) 0.6426(3) 1.0082(2) 0.130(3) Uani 1 1 d . . . . .
Cl5 Cl 0.8051(4) 0.5922(2) 0.9093(2) 0.0971(16) Uani 1 1 d . . . . .
Cl6 Cl 0.6483(5) 0.6647(3) 0.9265(3) 0.136(3) 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
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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'
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
_geom_angle_publ_flag
O3 Rh1 O7 176.9(3) . . ?
O3 Rh1 O9 90.0(3) . . ?
O7 Rh1 O9 88.6(3) . . ?
O3 Rh1 O5 91.2(3) . . ?
O7 Rh1 O5 89.9(3) . . ?
O9 Rh1 O5 176.0(3) . . ?
O3 Rh1 O1 91.5(3) . . ?
O7 Rh1 O1 91.3(3) . . ?
O9 Rh1 O1 91.1(3) . . ?
O5 Rh1 O1 92.7(3) . . ?
O3 Rh1 Rh2 88.2(2) . . ?
O7 Rh1 Rh2 89.0(2) . . ?
O9 Rh1 Rh2 89.1(2) . . ?
O5 Rh1 Rh2 87.1(2) . . ?
O1 Rh1 Rh2 179.6(2) . . ?
O10 Rh2 O8 88.0(3) . . ?
O10 Rh2 O6 176.9(3) . . ?
O8 Rh2 O6 90.1(3) . . ?
O10 Rh2 O4 90.0(3) . . ?
O8 Rh2 O4 175.5(3) . . ?
O6 Rh2 O4 91.7(3) . . ?
O10 Rh2 O2 90.3(3) . . ?
O8 Rh2 O2 94.2(3) . . ?
O6 Rh2 O2 92.3(3) . . ?
O4 Rh2 O2 89.8(3) . . ?
O10 Rh2 Rh1 87.6(2) . . ?
O8 Rh2 Rh1 87.4(2) . . ?
O6 Rh2 Rh1 89.8(2) . . ?
O4 Rh2 Rh1 88.6(2) . . ?
O2 Rh2 Rh1 177.4(2) . . ?
C1 O1 Rh1 113.3(7) . . ?
O1 C1 C2 110.3(11) . . ?
C3 O2 Rh2 117.1(7) . . ?
O2 C3 C4 113.9(12) . . ?
C5 O3 Rh1 119.5(8) . . ?
O4 C5 O3 125.2(11) . . ?
O4 C5 C9 120.7(11) . . ?
O3 C5 C9 114.1(10) . . ?
C5 O4 Rh2 118.2(8) . . ?
C6 O5 Rh1 118.5(8) . . ?
O6 C6 O5 127.5(12) . . ?
O6 C6 C31 117.5(11) . . ?
O5 C6 C31 114.8(10) . . ?
C6 O6 Rh2 116.7(8) . . ?
C7 O7 Rh1 118.2(8) . . ?
O8 C7 O7 125.4(12) . . ?
O8 C7 C53 118.8(11) . . ?
O7 C7 C53 115.7(10) . . ?
C7 O8 Rh2 120.0(8) . . ?
C8 O9 Rh1 116.6(7) . . ?
O9 C8 O10 127.7(11) . . ?
O9 C8 C75 118.7(11) . . ?
O10 C8 C75 113.6(10) . . ?
C8 O10 Rh2 118.8(7) . . ?
C18 C9 C10 121.7(11) . . ?
C18 C9 C5 122.1(11) . . ?
C10 C9 C5 116.1(10) . . ?
C11 C10 C9 119.4(11) . . ?
C10 C11 C12 121.9(12) . . ?
C17 C12 C13 119.0(12) . . ?
C17 C12 C11 118.6(11) . . ?
C13 C12 C11 122.4(13) . . ?
C14 C13 C12 120.8(14) . . ?
C13 C14 C15 120.7(14) . . ?
C16 C15 C14 121.4(15) . . ?
C15 C16 C17 119.2(14) . . ?
C12 C17 C16 118.7(12) . . ?
C12 C17 C18 119.9(11) . . ?
C16 C17 C18 121.3(12) . . ?
C9 C18 C17 118.5(11) . . ?
C9 C18 C19 123.4(11) . . ?
C17 C18 C19 117.6(10) . . ?
C20 C19 C28 118.9(11) . . ?
C20 C19 C18 118.9(11) . . ?
C28 C19 C18 122.2(11) . . ?
C19 C20 C21 121.4(12) . . ?
C19 C20 N1 119.1(11) . . ?
C21 C20 N1 119.4(11) . . ?
C22 C21 C20 121.5(13) . . ?
C21 C22 C23 118.6(12) . . ?
C22 C23 C28 120.4(11) . . ?
C22 C23 C24 120.8(12) . . ?
C28 C23 C24 118.8(11) . . ?
C25 C24 C23 120.6(12) . . ?
C24 C25 C26 120.5(12) . . ?
C27 C26 C25 120.7(13) . . ?
C26 C27 C28 120.8(12) . . ?
C19 C28 C23 119.1(11) . . ?
C19 C28 C27 122.1(11) . . ?
C23 C28 C27 118.7(11) . . ?
C29 N1 C20 121.5(12) . . ?
O11 C29 N1 127.3(14) . . ?
O11 C29 C30 119.4(14) . . ?
N1 C29 C30 113.2(14) . . ?
F2 C30 F3 104.8(19) . . ?
F2 C30 F1 108.7(15) . . ?
F3 C30 F1 107.0(14) . . ?
F2 C30 C29 113.5(13) . . ?
F3 C30 C29 110.5(14) . . ?
F1 C30 C29 112.0(15) . . ?
C40 C31 C32 121.4(11) . . ?
C40 C31 C6 122.2(10) . . ?
C32 C31 C6 116.4(10) . . ?
C33 C32 C31 120.1(12) . . ?
C32 C33 C34 120.2(12) . . ?
C39 C34 C33 119.3(12) . . ?
C39 C34 C35 119.7(12) . . ?
C33 C34 C35 121.0(12) . . ?
C36 C35 C34 121.0(13) . . ?
C35 C36 C37 119.0(13) . . ?
C38 C37 C36 122.1(12) . . ?
C37 C38 C39 120.5(12) . . ?
C34 C39 C38 117.7(11) . . ?
C34 C39 C40 119.6(11) . . ?
C38 C39 C40 122.7(10) . . ?
C31 C40 C39 119.0(10) . . ?
C31 C40 C41 123.7(10) . . ?
C39 C40 C41 117.3(10) . . ?
C42 C41 C50 118.2(11) . . ?
C42 C41 C40 123.5(11) . . ?
C50 C41 C40 118.2(10) . . ?
C41 C42 C43 122.9(11) . . ?
C41 C42 N2 118.6(10) . . ?
C43 C42 N2 118.5(10) . . ?
C44 C43 C42 119.0(11) . . ?
C43 C44 C45 121.6(12) . . ?
C44 C45 C50 119.4(12) . . ?
C44 C45 C46 122.7(12) . . ?
C50 C45 C46 117.9(12) . . ?
C47 C46 C45 122.0(13) . . ?
C46 C47 C48 119.6(13) . . ?
C49 C48 C47 120.8(13) . . ?
C48 C49 C50 120.3(13) . . ?
C49 C50 C45 119.4(12) . . ?
C49 C50 C41 121.9(11) . . ?
C45 C50 C41 118.7(11) . . ?
C51 N2 C42 126.1(10) . . ?
O12 C51 N2 127.3(13) . . ?
O12 C51 C52 118.3(12) . . ?
N2 C51 C52 114.4(12) . . ?
F5 C52 F4 107.0(14) . . ?
F5 C52 F6 106.7(13) . . ?
F4 C52 F6 106.8(14) . . ?
F5 C52 C51 111.3(13) . . ?
F4 C52 C51 110.5(13) . . ?
F6 C52 C51 114.2(12) . . ?
C62 C53 C54 121.4(11) . . ?
C62 C53 C7 122.2(11) . . ?
C54 C53 C7 116.4(10) . . ?
C55 C54 C53 120.3(12) . . ?
C54 C55 C56 120.8(12) . . ?
C55 C56 C61 119.0(11) . . ?
C55 C56 C57 121.8(11) . . ?
C61 C56 C57 119.2(11) . . ?
C58 C57 C56 120.7(12) . . ?
C57 C58 C59 121.3(12) . . ?
C60 C59 C58 119.7(13) . . ?
C59 C60 C61 120.9(12) . . ?
C60 C61 C56 118.2(10) . . ?
C60 C61 C62 122.6(11) . . ?
C56 C61 C62 119.3(11) . . ?
C53 C62 C61 119.2(11) . . ?
C53 C62 C63 123.6(11) . . ?
C61 C62 C63 117.2(11) . . ?
C64 C63 C72 119.7(11) . . ?
C64 C63 C62 119.7(11) . . ?
C72 C63 C62 120.6(11) . . ?
C63 C64 C65 121.1(11) . . ?
C63 C64 N3 119.9(10) . . ?
C65 C64 N3 118.9(10) . . ?
C66 C65 C64 120.0(12) . . ?
C65 C66 C67 120.7(12) . . ?
C66 C67 C68 122.7(12) . . ?
C66 C67 C72 120.0(11) . . ?
C68 C67 C72 117.3(11) . . ?
C69 C68 C67 121.5(12) . . ?
C68 C69 C70 120.7(12) . . ?
C71 C70 C69 120.0(13) . . ?
C70 C71 C72 121.4(12) . . ?
C71 C72 C63 122.5(11) . . ?
C71 C72 C67 119.2(11) . . ?
C63 C72 C67 118.3(11) . . ?
C73 N3 C64 121.3(11) . . ?
O13 C73 N3 128.4(13) . . ?
O13 C73 C74 118.6(13) . . ?
N3 C73 C74 113.0(12) . . ?
F7 C74 F9 110.7(14) . . ?
F7 C74 F8 108.9(15) . . ?
F9 C74 F8 103.0(13) . . ?
F7 C74 C73 115.3(13) . . ?
F9 C74 C73 111.4(13) . . ?
F8 C74 C73 106.5(12) . . ?
C84 C75 C76 121.5(11) . . ?
C84 C75 C8 124.3(10) . . ?
C76 C75 C8 114.1(11) . . ?
C77 C76 C75 120.2(12) . . ?
C76 C77 C78 121.6(12) . . ?
C77 C78 C79 123.3(13) . . ?
C77 C78 C83 118.9(12) . . ?
C79 C78 C83 117.8(13) . . ?
C80 C79 C78 121.4(14) . . ?
C79 C80 C81 122.1(13) . . ?
C82 C81 C80 119.6(14) . . ?
C81 C82 C83 120.3(13) . . ?
C82 C83 C84 121.7(11) . . ?
C82 C83 C78 118.7(12) . . ?
C84 C83 C78 119.6(11) . . ?
C75 C84 C83 118.1(11) . . ?
C75 C84 C85 124.4(10) . . ?
C83 C84 C85 117.5(11) . . ?
C86 C85 C94 117.5(10) . . ?
C86 C85 C84 119.8(11) . . ?
C94 C85 C84 122.4(10) . . ?
C85 C86 C87 123.3(11) . . ?
C85 C86 N4 117.6(10) . . ?
C87 C86 N4 119.1(11) . . ?
C88 C87 C86 118.1(12) . . ?
C87 C88 C89 121.8(12) . . ?
C94 C89 C88 118.8(11) . . ?
C94 C89 C90 119.9(11) . . ?
C88 C89 C90 121.3(12) . . ?
C91 C90 C89 121.0(13) . . ?
C90 C91 C92 119.3(13) . . ?
C93 C92 C91 120.2(12) . . ?
C92 C93 C94 121.7(12) . . ?
C89 C94 C85 120.5(11) . . ?
C89 C94 C93 117.9(11) . . ?
C85 C94 C93 121.5(11) . . ?
C95 N4 C86 125.1(10) . . ?
O14 C95 N4 127.5(12) . . ?
O14 C95 C96 119.7(12) . . ?
N4 C95 C96 112.8(11) . . ?
F10 C96 F11 110.7(11) . . ?
F10 C96 F12 106.3(12) . . ?
F11 C96 F12 104.8(12) . . ?
F10 C96 C95 111.9(11) . . ?
F11 C96 C95 113.4(12) . . ?
F12 C96 C95 109.2(10) . . ?
Cl3 C97 Cl1 110.4(7) . . ?
Cl3 C97 Cl2 109.6(7) . . ?
Cl1 C97 Cl2 110.6(8) . . ?
Cl4 C98 Cl5 110.9(13) . . ?
Cl4 C98 Cl6 110.5(11) . . ?
Cl5 C98 Cl6 107.9(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O3 2.015(8) . ?
Rh1 O7 2.021(8) . ?
Rh1 O9 2.039(8) . ?
Rh1 O5 2.040(8) . ?
Rh1 O1 2.299(8) . ?
Rh1 Rh2 2.3856(13) . ?
Rh2 O10 2.022(8) . ?
Rh2 O8 2.029(8) . ?
Rh2 O6 2.030(8) . ?
Rh2 O4 2.047(8) . ?
Rh2 O2 2.317(8) . ?
O1 C1 1.436(15) . ?
C1 C2 1.543(17) . ?
O2 C3 1.441(15) . ?
C3 C4 1.504(19) . ?
O3 C5 1.295(14) . ?
C5 O4 1.261(14) . ?
C5 C9 1.493(16) . ?
O5 C6 1.278(15) . ?
C6 O6 1.258(14) . ?
C6 C31 1.526(16) . ?
O7 C7 1.282(14) . ?
C7 O8 1.257(14) . ?
C7 C53 1.511(17) . ?
O9 C8 1.260(14) . ?
C8 O10 1.269(14) . ?
C8 C75 1.528(16) . ?
C9 C18 1.372(16) . ?
C9 C10 1.429(16) . ?
C10 C11 1.345(17) . ?
C11 C12 1.427(17) . ?
C12 C17 1.407(18) . ?
C12 C13 1.415(18) . ?
C13 C14 1.35(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.372(19) . ?
C16 C17 1.435(17) . ?
C17 C18 1.446(16) . ?
C18 C19 1.485(16) . ?
C19 C20 1.371(17) . ?
C19 C28 1.413(16) . ?
C20 C21 1.394(18) . ?
C20 N1 1.442(15) . ?
C21 C22 1.368(18) . ?
C22 C23 1.407(17) . ?
C23 C28 1.424(17) . ?
C23 C24 1.434(17) . ?
C24 C25 1.379(18) . ?
C25 C26 1.405(18) . ?
C26 C27 1.372(16) . ?
C27 C28 1.435(16) . ?
N1 C29 1.337(16) . ?
C29 O11 1.204(17) . ?
C29 C30 1.54(2) . ?
C30 F2 1.276(19) . ?
C30 F3 1.315(19) . ?
C30 F1 1.315(18) . ?
C31 C40 1.371(15) . ?
C31 C32 1.412(16) . ?
C32 C33 1.377(17) . ?
C33 C34 1.420(17) . ?
C34 C39 1.415(16) . ?
C34 C35 1.422(18) . ?
C35 C36 1.354(19) . ?
C36 C37 1.399(18) . ?
C37 C38 1.360(17) . ?
C38 C39 1.417(16) . ?
C39 C40 1.438(15) . ?
C40 C41 1.496(16) . ?
C41 C42 1.359(16) . ?
C41 C50 1.451(17) . ?
C42 C43 1.410(16) . ?
C42 N2 1.433(14) . ?
C43 C44 1.362(18) . ?
C44 C45 1.396(18) . ?
C45 C50 1.425(17) . ?
C45 C46 1.432(17) . ?
C46 C47 1.358(19) . ?
C47 C48 1.412(19) . ?
C48 C49 1.380(17) . ?
C49 C50 1.417(16) . ?
N2 C51 1.327(14) . ?
C51 O12 1.210(15) . ?
C51 C52 1.53(2) . ?
C52 F5 1.329(18) . ?
C52 F4 1.330(18) . ?
C52 F6 1.333(17) . ?
C53 C62 1.370(16) . ?
C53 C54 1.416(16) . ?
C54 C55 1.358(17) . ?
C55 C56 1.423(17) . ?
C56 C61 1.424(16) . ?
C56 C57 1.433(16) . ?
C57 C58 1.337(18) . ?
C58 C59 1.409(18) . ?
C59 C60 1.386(17) . ?
C60 C61 1.416(17) . ?
C61 C62 1.436(16) . ?
C62 C63 1.505(16) . ?
C63 C64 1.381(15) . ?
C63 C72 1.420(17) . ?
C64 C65 1.421(16) . ?
C64 N3 1.438(15) . ?
C65 C66 1.365(18) . ?
C66 C67 1.397(17) . ?
C67 C68 1.421(17) . ?
C67 C72 1.446(16) . ?
C68 C69 1.368(19) . ?
C69 C70 1.401(18) . ?
C70 C71 1.368(17) . ?
C71 C72 1.406(17) . ?
N3 C73 1.341(16) . ?
C73 O13 1.202(16) . ?
C73 C74 1.556(19) . ?
C74 F7 1.262(17) . ?
C74 F9 1.313(17) . ?
C74 F8 1.361(18) . ?
C75 C84 1.363(16) . ?
C75 C76 1.429(16) . ?
C76 C77 1.358(17) . ?
C77 C78 1.378(18) . ?
C78 C79 1.423(18) . ?
C78 C83 1.445(18) . ?
C79 C80 1.33(2) . ?
C80 C81 1.410(19) . ?
C81 C82 1.376(18) . ?
C82 C83 1.434(18) . ?
C83 C84 1.444(16) . ?
C84 C85 1.486(16) . ?
C85 C86 1.381(15) . ?
C85 C94 1.425(16) . ?
C86 C87 1.411(17) . ?
C86 N4 1.447(15) . ?
C87 C88 1.362(17) . ?
C88 C89 1.419(17) . ?
C89 C94 1.403(17) . ?
C89 C90 1.434(17) . ?
C90 C91 1.356(18) . ?
C91 C92 1.439(18) . ?
C92 C93 1.359(17) . ?
C93 C94 1.427(16) . ?
N4 C95 1.352(16) . ?
C95 O14 1.212(14) . ?
C95 C96 1.532(18) . ?
C96 F10 1.309(16) . ?
C96 F11 1.316(15) . ?
C96 F12 1.358(15) . ?
C97 Cl3 1.747(13) . ?
C97 Cl1 1.763(13) . ?
C97 Cl2 1.768(15) . ?
C98 Cl4 1.74(2) . ?
C98 Cl5 1.78(2) . ?
C98 Cl6 1.79(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C1 C2 170.2(8) . . . . ?
Rh2 O2 C3 C4 89.4(12) . . . . ?
Rh1 O3 C5 O4 -6.9(16) . . . . ?
Rh1 O3 C5 C9 173.1(7) . . . . ?
O3 C5 O4 Rh2 7.2(16) . . . . ?
C9 C5 O4 Rh2 -172.8(8) . . . . ?
Rh1 O5 C6 O6 8.7(16) . . . . ?
Rh1 O5 C6 C31 -177.8(7) . . . . ?
O5 C6 O6 Rh2 -7.8(16) . . . . ?
C31 C6 O6 Rh2 178.9(7) . . . . ?
Rh1 O7 C7 O8 2.6(16) . . . . ?
Rh1 O7 C7 C53 -178.2(8) . . . . ?
O7 C7 O8 Rh2 -1.6(16) . . . . ?
C53 C7 O8 Rh2 179.2(8) . . . . ?
Rh1 O9 C8 O10 -5.1(15) . . . . ?
Rh1 O9 C8 C75 174.2(8) . . . . ?
O9 C8 O10 Rh2 5.6(16) . . . . ?
C75 C8 O10 Rh2 -173.8(7) . . . . ?
O4 C5 C9 C18 -54.5(16) . . . . ?
O3 C5 C9 C18 125.5(12) . . . . ?
O4 C5 C9 C10 130.5(12) . . . . ?
O3 C5 C9 C10 -49.5(15) . . . . ?
C18 C9 C10 C11 0.3(19) . . . . ?
C5 C9 C10 C11 175.4(11) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C17 3(2) . . . . ?
C10 C11 C12 C13 -178.3(14) . . . . ?
C17 C12 C13 C14 -1(2) . . . . ?
C11 C12 C13 C14 -179.8(15) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C17 3(3) . . . . ?
C13 C12 C17 C16 1(2) . . . . ?
C11 C12 C17 C16 -180.0(12) . . . . ?
C13 C12 C17 C18 178.4(13) . . . . ?
C11 C12 C17 C18 -2.9(19) . . . . ?
C15 C16 C17 C12 -2(2) . . . . ?
C15 C16 C17 C18 -179.3(14) . . . . ?
C10 C9 C18 C17 -0.2(17) . . . . ?
C5 C9 C18 C17 -175.0(11) . . . . ?
C10 C9 C18 C19 171.3(11) . . . . ?
C5 C9 C18 C19 -3.5(18) . . . . ?
C12 C17 C18 C9 1.6(18) . . . . ?
C16 C17 C18 C9 178.6(12) . . . . ?
C12 C17 C18 C19 -170.4(12) . . . . ?
C16 C17 C18 C19 6.5(18) . . . . ?
C9 C18 C19 C20 -86.7(15) . . . . ?
C17 C18 C19 C20 84.8(15) . . . . ?
C9 C18 C19 C28 96.3(15) . . . . ?
C17 C18 C19 C28 -92.1(14) . . . . ?
C28 C19 C20 C21 -0.8(19) . . . . ?
C18 C19 C20 C21 -177.8(11) . . . . ?
C28 C19 C20 N1 177.8(11) . . . . ?
C18 C19 C20 N1 0.8(18) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
N1 C20 C21 C22 -177.1(11) . . . . ?
C20 C21 C22 C23 -0.3(19) . . . . ?
C21 C22 C23 C28 -1.4(18) . . . . ?
C21 C22 C23 C24 179.6(12) . . . . ?
C22 C23 C24 C25 -178.9(12) . . . . ?
C28 C23 C24 C25 2.1(19) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C20 C19 C28 C23 -1.0(18) . . . . ?
C18 C19 C28 C23 176.0(11) . . . . ?
C20 C19 C28 C27 -178.1(12) . . . . ?
C18 C19 C28 C27 -1.1(18) . . . . ?
C22 C23 C28 C19 2.1(18) . . . . ?
C24 C23 C28 C19 -179.0(11) . . . . ?
C22 C23 C28 C27 179.3(11) . . . . ?
C24 C23 C28 C27 -1.8(18) . . . . ?
C26 C27 C28 C19 177.6(12) . . . . ?
C26 C27 C28 C23 0.5(19) . . . . ?
C19 C20 N1 C29 -116.0(14) . . . . ?
C21 C20 N1 C29 62.7(17) . . . . ?
C20 N1 C29 O11 -2(2) . . . . ?
C20 N1 C29 C30 178.0(12) . . . . ?
O11 C29 C30 F2 150.3(18) . . . . ?
N1 C29 C30 F2 -30(2) . . . . ?
O11 C29 C30 F3 -92(2) . . . . ?
N1 C29 C30 F3 87.4(18) . . . . ?
O11 C29 C30 F1 27(2) . . . . ?
N1 C29 C30 F1 -153.5(14) . . . . ?
O6 C6 C31 C40 -133.6(12) . . . . ?
O5 C6 C31 C40 52.2(16) . . . . ?
O6 C6 C31 C32 44.4(16) . . . . ?
O5 C6 C31 C32 -129.8(12) . . . . ?
C40 C31 C32 C33 -7(2) . . . . ?
C6 C31 C32 C33 174.5(12) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C39 3(2) . . . . ?
C32 C33 C34 C35 -178.5(13) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 C36 -178.4(14) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C33 C34 C39 C38 177.3(12) . . . . ?
C35 C34 C39 C38 -1.7(18) . . . . ?
C33 C34 C39 C40 -4.3(18) . . . . ?
C35 C34 C39 C40 176.7(12) . . . . ?
C37 C38 C39 C34 1.7(18) . . . . ?
C37 C38 C39 C40 -176.6(12) . . . . ?
C32 C31 C40 C39 5.6(19) . . . . ?
C6 C31 C40 C39 -176.5(11) . . . . ?
C32 C31 C40 C41 -172.5(11) . . . . ?
C6 C31 C40 C41 5.4(19) . . . . ?
C34 C39 C40 C31 0.3(18) . . . . ?
C38 C39 C40 C31 178.7(12) . . . . ?
C34 C39 C40 C41 178.5(11) . . . . ?
C38 C39 C40 C41 -3.1(17) . . . . ?
C31 C40 C41 C42 -83.6(16) . . . . ?
C39 C40 C41 C42 98.3(14) . . . . ?
C31 C40 C41 C50 100.5(14) . . . . ?
C39 C40 C41 C50 -77.6(14) . . . . ?
C50 C41 C42 C43 2.6(17) . . . . ?
C40 C41 C42 C43 -173.3(11) . . . . ?
C50 C41 C42 N2 -175.3(10) . . . . ?
C40 C41 C42 N2 8.8(17) . . . . ?
C41 C42 C43 C44 -0.3(18) . . . . ?
N2 C42 C43 C44 177.6(10) . . . . ?
C42 C43 C44 C45 -1.4(18) . . . . ?
C43 C44 C45 C50 0.7(19) . . . . ?
C43 C44 C45 C46 -179.6(12) . . . . ?
C44 C45 C46 C47 179.7(13) . . . . ?
C50 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C48 C49 C50 C45 -0.5(19) . . . . ?
C48 C49 C50 C41 178.6(12) . . . . ?
C44 C45 C50 C49 -179.3(12) . . . . ?
C46 C45 C50 C49 1.0(18) . . . . ?
C44 C45 C50 C41 1.6(18) . . . . ?
C46 C45 C50 C41 -178.1(11) . . . . ?
C42 C41 C50 C49 177.8(12) . . . . ?
C40 C41 C50 C49 -6.2(17) . . . . ?
C42 C41 C50 C45 -3.2(17) . . . . ?
C40 C41 C50 C45 172.9(11) . . . . ?
C41 C42 N2 C51 -142.9(13) . . . . ?
C43 C42 N2 C51 39.1(16) . . . . ?
C42 N2 C51 O12 6(2) . . . . ?
C42 N2 C51 C52 -174.4(11) . . . . ?
O12 C51 C52 F5 62.6(19) . . . . ?
N2 C51 C52 F5 -117.0(14) . . . . ?
O12 C51 C52 F4 -56(2) . . . . ?
N2 C51 C52 F4 124.4(14) . . . . ?
O12 C51 C52 F6 -176.6(14) . . . . ?
N2 C51 C52 F6 3.9(19) . . . . ?
O8 C7 C53 C62 -14.9(18) . . . . ?
O7 C7 C53 C62 165.8(11) . . . . ?
O8 C7 C53 C54 166.8(11) . . . . ?
O7 C7 C53 C54 -12.5(16) . . . . ?
C62 C53 C54 C55 2.3(19) . . . . ?
C7 C53 C54 C55 -179.3(11) . . . . ?
C53 C54 C55 C56 -1.6(19) . . . . ?
C54 C55 C56 C61 0.6(19) . . . . ?
C54 C55 C56 C57 179.8(12) . . . . ?
C55 C56 C57 C58 179.8(12) . . . . ?
C61 C56 C57 C58 -1.0(19) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C58 C59 C60 C61 -0.2(19) . . . . ?
C59 C60 C61 C56 -0.3(18) . . . . ?
C59 C60 C61 C62 -180.0(12) . . . . ?
C55 C56 C61 C60 -179.8(11) . . . . ?
C57 C56 C61 C60 0.9(17) . . . . ?
C55 C56 C61 C62 -0.1(17) . . . . ?
C57 C56 C61 C62 -179.4(11) . . . . ?
C54 C53 C62 C61 -1.9(18) . . . . ?
C7 C53 C62 C61 179.9(11) . . . . ?
C54 C53 C62 C63 178.1(11) . . . . ?
C7 C53 C62 C63 -0.1(19) . . . . ?
C60 C61 C62 C53 -179.5(12) . . . . ?
C56 C61 C62 C53 0.8(17) . . . . ?
C60 C61 C62 C63 0.4(17) . . . . ?
C56 C61 C62 C63 -179.2(10) . . . . ?
C53 C62 C63 C64 -95.0(15) . . . . ?
C61 C62 C63 C64 85.0(14) . . . . ?
C53 C62 C63 C72 87.0(15) . . . . ?
C61 C62 C63 C72 -93.0(14) . . . . ?
C72 C63 C64 C65 -4.2(18) . . . . ?
C62 C63 C64 C65 177.8(11) . . . . ?
C72 C63 C64 N3 176.7(10) . . . . ?
C62 C63 C64 N3 -1.3(17) . . . . ?
C63 C64 C65 C66 2.0(19) . . . . ?
N3 C64 C65 C66 -178.9(11) . . . . ?
C64 C65 C66 C67 2.7(19) . . . . ?
C65 C66 C67 C68 175.6(12) . . . . ?
C65 C66 C67 C72 -5.0(19) . . . . ?
C66 C67 C68 C69 178.9(12) . . . . ?
C72 C67 C68 C69 -0.5(18) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C68 C69 C70 C71 3(2) . . . . ?
C69 C70 C71 C72 -2.0(19) . . . . ?
C70 C71 C72 C63 179.1(12) . . . . ?
C70 C71 C72 C67 0.0(18) . . . . ?
C64 C63 C72 C71 -177.3(11) . . . . ?
C62 C63 C72 C71 0.7(18) . . . . ?
C64 C63 C72 C67 1.8(17) . . . . ?
C62 C63 C72 C67 179.8(11) . . . . ?
C66 C67 C72 C71 -178.1(11) . . . . ?
C68 C67 C72 C71 1.3(17) . . . . ?
C66 C67 C72 C63 2.7(17) . . . . ?
C68 C67 C72 C63 -177.9(11) . . . . ?
C63 C64 N3 C73 -127.5(13) . . . . ?
C65 C64 N3 C73 53.4(17) . . . . ?
C64 N3 C73 O13 1(2) . . . . ?
C64 N3 C73 C74 -179.0(11) . . . . ?
O13 C73 C74 F7 163.1(15) . . . . ?
N3 C73 C74 F7 -16(2) . . . . ?
O13 C73 C74 F9 35.8(19) . . . . ?
N3 C73 C74 F9 -143.8(13) . . . . ?
O13 C73 C74 F8 -75.9(18) . . . . ?
N3 C73 C74 F8 104.5(14) . . . . ?
O9 C8 C75 C84 31.5(17) . . . . ?
O10 C8 C75 C84 -149.1(12) . . . . ?
O9 C8 C75 C76 -150.9(11) . . . . ?
O10 C8 C75 C76 28.5(14) . . . . ?
C84 C75 C76 C77 0.1(19) . . . . ?
C8 C75 C76 C77 -177.6(11) . . . . ?
C75 C76 C77 C78 3.1(19) . . . . ?
C76 C77 C78 C79 177.6(12) . . . . ?
C76 C77 C78 C83 -4.9(19) . . . . ?
C77 C78 C79 C80 178.5(13) . . . . ?
C83 C78 C79 C80 1(2) . . . . ?
C78 C79 C80 C81 0(2) . . . . ?
C79 C80 C81 C82 -1(2) . . . . ?
C80 C81 C82 C83 1.1(19) . . . . ?
C81 C82 C83 C84 177.8(12) . . . . ?
C81 C82 C83 C78 0.0(18) . . . . ?
C77 C78 C83 C82 -178.6(12) . . . . ?
C79 C78 C83 C82 -1.0(18) . . . . ?
C77 C78 C83 C84 3.5(18) . . . . ?
C79 C78 C83 C84 -178.9(12) . . . . ?
C76 C75 C84 C83 -1.4(18) . . . . ?
C8 C75 C84 C83 176.0(11) . . . . ?
C76 C75 C84 C85 177.8(11) . . . . ?
C8 C75 C84 C85 -4.8(19) . . . . ?
C82 C83 C84 C75 -178.2(12) . . . . ?
C78 C83 C84 C75 -0.4(18) . . . . ?
C82 C83 C84 C85 2.5(17) . . . . ?
C78 C83 C84 C85 -179.6(11) . . . . ?
C75 C84 C85 C86 -81.9(15) . . . . ?
C83 C84 C85 C86 97.3(14) . . . . ?
C75 C84 C85 C94 103.7(15) . . . . ?
C83 C84 C85 C94 -77.1(14) . . . . ?
C94 C85 C86 C87 -0.5(18) . . . . ?
C84 C85 C86 C87 -175.1(11) . . . . ?
C94 C85 C86 N4 179.5(10) . . . . ?
C84 C85 C86 N4 4.9(16) . . . . ?
C85 C86 C87 C88 0.6(19) . . . . ?
N4 C86 C87 C88 -179.5(11) . . . . ?
C86 C87 C88 C89 -1.7(19) . . . . ?
C87 C88 C89 C94 2.7(18) . . . . ?
C87 C88 C89 C90 -179.2(12) . . . . ?
C94 C89 C90 C91 0.1(19) . . . . ?
C88 C89 C90 C91 -178.0(12) . . . . ?
C89 C90 C91 C92 -0.4(19) . . . . ?
C90 C91 C92 C93 0.3(19) . . . . ?
C91 C92 C93 C94 0.1(18) . . . . ?
C88 C89 C94 C85 -2.6(17) . . . . ?
C90 C89 C94 C85 179.2(11) . . . . ?
C88 C89 C94 C93 178.4(11) . . . . ?
C90 C89 C94 C93 0.3(17) . . . . ?
C86 C85 C94 C89 1.6(17) . . . . ?
C84 C85 C94 C89 176.0(11) . . . . ?
C86 C85 C94 C93 -179.5(11) . . . . ?
C84 C85 C94 C93 -5.1(17) . . . . ?
C92 C93 C94 C89 -0.4(18) . . . . ?
C92 C93 C94 C85 -179.3(11) . . . . ?
C85 C86 N4 C95 128.6(12) . . . . ?
C87 C86 N4 C95 -51.4(17) . . . . ?
C86 N4 C95 O14 11(2) . . . . ?
C86 N4 C95 C96 -168.6(11) . . . . ?
O14 C95 C96 F10 13.9(17) . . . . ?
N4 C95 C96 F10 -166.3(11) . . . . ?
O14 C95 C96 F11 139.9(12) . . . . ?
N4 C95 C96 F11 -40.2(16) . . . . ?
O14 C95 C96 F12 -103.6(14) . . . . ?
N4 C95 C96 F12 76.3(14) . . . . ?
