#------------------------------------------------------------------------------
#$Date: 2019-08-06 03:04:19 +0300 (Tue, 06 Aug 2019) $
#$Revision: 217403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/39/7123949.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_7123949
loop_
_publ_author_name
'Rej, Supriya'
'Chatani, Naoto'
_publ_section_title
;
 Rhodium(I)-Catalyzed Mono-Selective C--H Alkylation of
 Benzenesulfonamides with Terminal Alkenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05219D
_journal_year                    2019
_chemical_formula_moiety         'C100 H92 N9 O8 Rh4 S4'
_chemical_formula_sum            'C100 H92 N9 O8 Rh4 S4'
_chemical_formula_weight         2087.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-06-03 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.2059(10)
_cell_angle_beta                 97.9083(11)
_cell_angle_gamma                115.6023(16)
_cell_formula_units_Z            1
_cell_length_a                   11.8864(2)
_cell_length_b                   11.90490(19)
_cell_length_c                   18.32387(16)
_cell_measurement_reflns_used    16687
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.64
_cell_measurement_theta_min      4.17
_cell_volume                     2275.00(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32235
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        74.240
_diffrn_reflns_theta_max         74.240
_diffrn_reflns_theta_min         4.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.125
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1063.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.44
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0952P)²+10.7169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                8620
_reflns_number_total             9111
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9cc05219d2.cif
_cod_data_source_block           xcalibur
_cod_database_code               7123949
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 0.33312(3) 0.03638(3) 0.074224(17) 0.01552(11) Uani 1 1 d .
Rh2 Rh -0.04290(3) 0.15900(3) 0.417293(18) 0.01733(11) Uani 1 1 d .
S3 S 0.19869(10) -0.27365(10) 0.09153(6) 0.0183(2) Uani 1 1 d .
S4 S 0.26510(11) 0.29354(11) 0.39405(7) 0.0219(2) Uani 1 1 d .
O1 O 0.1620(3) -0.3872(3) 0.0369(2) 0.0233(7) Uani 1 1 d .
O2 O 0.3201(3) -0.2262(3) 0.1423(2) 0.0258(7) Uani 1 1 d .
O3 O 0.2119(4) 0.1795(3) 0.3382(2) 0.0338(9) Uani 1 1 d .
O4 O 0.3772(3) 0.3171(4) 0.4477(2) 0.0277(8) Uani 1 1 d .
N1 N 0.1952(4) -0.1590(3) 0.0536(2) 0.0178(7) Uani 1 1 d .
N2 N 0.1956(4) 0.0320(4) -0.0119(2) 0.0178(7) Uani 1 1 d .
N3 N 0.1523(4) 0.2955(4) 0.4342(2) 0.0203(8) Uani 1 1 d .
N4 N -0.0324(4) 0.2960(4) 0.5025(2) 0.0187(7) Uani 1 1 d .
N5 N -0.4030 0.0731 0.6132 0.015 Uiso 0.50 1 d P
C1 C 0.0823(4) -0.3121(4) 0.1486(3) 0.0196(9) Uani 1 1 d .
C2 C -0.0221(5) -0.4306(5) 0.1343(3) 0.0268(10) Uani 1 1 d .
H2 H -0.0344 -0.4927 0.0927 0.032 Uiso 1 1 calc R
C3 C -0.1088(5) -0.4574(5) 0.1816(3) 0.0305(11) Uani 1 1 d .
H3 H -0.1806 -0.5386 0.1723 0.037 Uiso 1 1 calc R
C4 C -0.0916(5) -0.3674(5) 0.2419(3) 0.0301(11) Uani 1 1 d .
H4 H -0.1516 -0.3864 0.2737 0.036 Uiso 1 1 calc R
C5 C 0.0135(5) -0.2493(5) 0.2560(3) 0.0305(11) Uani 1 1 d .
H5 H 0.0256 -0.1872 0.2975 0.037 Uiso 1 1 calc R
C6 C 0.1011(5) -0.2218(5) 0.2094(3) 0.0263(10) Uani 1 1 d .
H6 H 0.1737 -0.1412 0.2193 0.032 Uiso 1 1 calc R
C7 C 0.0885(4) -0.1882(4) -0.0036(2) 0.0169(8) Uani 1 1 d .
C8 C -0.0184(5) -0.3043(4) -0.0288(3) 0.0212(9) Uani 1 1 d .
H8 H -0.0245 -0.3747 -0.0065 0.025 Uiso 1 1 calc R
C9 C -0.1178(5) -0.3202(5) -0.0865(3) 0.0248(10) Uani 1 1 d .
H9 H -0.1899 -0.4010 -0.1019 0.030 Uiso 1 1 calc R
C10 C -0.1140(5) -0.2227(5) -0.1215(3) 0.0246(10) Uani 1 1 d .
H10 H -0.1808 -0.2364 -0.1617 0.030 Uiso 1 1 calc R
C11 C -0.0087(5) -0.1018(5) -0.0965(3) 0.0211(9) Uani 1 1 d .
C12 C 0.0919(4) -0.0851(4) -0.0385(2) 0.0177(9) Uani 1 1 d .
C13 C -0.0010(5) 0.0045(5) -0.1269(3) 0.0246(10) Uani 1 1 d .
H13 H -0.0669 -0.0041 -0.1662 0.029 Uiso 1 1 calc R
C14 C 0.1018(5) 0.1199(5) -0.0994(3) 0.0261(10) Uani 1 1 d .
H14 H 0.1082 0.1924 -0.1193 0.031 Uiso 1 1 calc R
C15 C 0.1973(5) 0.1298(4) -0.0417(3) 0.0224(9) Uani 1 1 d .
H15 H 0.2675 0.2110 -0.0225 0.027 Uiso 1 1 calc R
C16 C 0.4771(4) 0.2009(4) 0.0492(3) 0.0208(9) Uani 1 1 d .
H16 H 0.4521 0.2200 -0.0005 0.025 Uiso 1 1 calc R
C17 C 0.6036(5) 0.1976(5) 0.0596(3) 0.0269(10) Uani 1 1 d .
H17A H 0.6728 0.2851 0.0664 0.032 Uiso 1 1 calc R
H17B H 0.6068 0.1476 0.0139 0.032 Uiso 1 1 calc R
C18 C 0.6256(4) 0.1395(5) 0.1273(3) 0.0263(10) Uani 1 1 d .
H18A H 0.6860 0.1045 0.1201 0.032 Uiso 1 1 calc R
H18B H 0.6643 0.2064 0.1730 0.032 Uiso 1 1 calc R
C19 C 0.5022(4) 0.0354(5) 0.1378(3) 0.0223(9) Uani 1 1 d .
H19 H 0.4999 -0.0501 0.1328 0.027 Uiso 1 1 calc R
C20 C 0.4281(5) 0.0535(5) 0.1864(3) 0.0247(10) Uani 1 1 d .
H20 H 0.3837 -0.0212 0.2101 0.030 Uiso 1 1 calc R
C21 C 0.4560(5) 0.1791(5) 0.2331(3) 0.0317(12) Uani 1 1 d .
H21A H 0.5271 0.2020 0.2761 0.038 Uiso 1 1 calc R
H21B H 0.3800 0.1697 0.2533 0.038 Uiso 1 1 calc R
C22 C 0.4917(5) 0.2866(5) 0.1880(3) 0.0322(12) Uani 1 1 d .
H22A H 0.4684 0.3513 0.2101 0.039 Uiso 1 1 calc R
H22B H 0.5850 0.3278 0.1912 0.039 Uiso 1 1 calc R
C23 C 0.4235(5) 0.2371(4) 0.1057(3) 0.0239(10) Uani 1 1 d .
H23 H 0.3686 0.2771 0.0882 0.029 Uiso 1 1 calc R
C24 C 0.3090(5) 0.4219(5) 0.3445(3) 0.0219(9) Uani 1 1 d .
C25 C 0.2163(5) 0.4307(5) 0.2946(3) 0.0280(11) Uani 1 1 d .
H25 H 0.1296 0.3693 0.2872 0.034 Uiso 1 1 calc R
C26 C 0.2507(7) 0.5304(6) 0.2552(3) 0.0381(14) Uani 1 1 d .
H26 H 0.1871 0.5385 0.2218 0.046 Uiso 1 1 calc R
C27 C 0.3781(8) 0.6180(6) 0.2646(4) 0.0501(18) Uani 1 1 d .
H27 H 0.4021 0.6858 0.2376 0.060 Uiso 1 1 calc R
C28 C 0.4690(8) 0.6052(7) 0.3133(4) 0.064(2) Uani 1 1 d .
H28 H 0.5563 0.6636 0.3189 0.077 Uiso 1 1 calc R
C29 C 0.4354(6) 0.5088(6) 0.3542(4) 0.0426(15) Uani 1 1 d .
H29 H 0.4988 0.5025 0.3888 0.051 Uiso 1 1 calc R
C30 C 0.1869(4) 0.3989(4) 0.4926(3) 0.0192(9) Uani 1 1 d .
C31 C 0.3060(5) 0.5028(5) 0.5183(3) 0.0239(10) Uani 1 1 d .
H31 H 0.3749 0.5078 0.4957 0.029 Uiso 1 1 calc R
C32 C 0.3268(5) 0.6007(5) 0.5768(3) 0.0272(10) Uani 1 1 d .
H32 H 0.4098 0.6698 0.5929 0.033 Uiso 1 1 calc R
C33 C 0.2316(5) 0.5993(5) 0.6110(3) 0.0260(10) Uani 1 1 d .
H33 H 0.2480 0.6662 0.6506 0.031 Uiso 1 1 calc R
C34 C 0.1076(5) 0.4966(4) 0.5865(3) 0.0213(9) Uani 1 1 d .
C35 C 0.0868(4) 0.3972(4) 0.5282(3) 0.0190(9) Uani 1 1 d .
C36 C 0.0023(5) 0.4894(5) 0.6171(3) 0.0248(10) Uani 1 1 d .
H36 H 0.0132 0.5548 0.6562 0.030 Uiso 1 1 calc R
C37 C -0.1144(5) 0.3892(5) 0.5905(3) 0.0255(10) Uani 1 1 d .
H37 H -0.1856 0.3843 0.6106 0.031 Uiso 1 1 calc R
C38 C -0.1284(4) 0.2938(5) 0.5336(3) 0.0227(9) Uani 1 1 d .
H38 H -0.2104 0.2236 0.5160 0.027 Uiso 1 1 calc R
C39 C -0.0679(5) 0.0592(6) 0.3070(3) 0.0317(12) Uani 1 1 d .
H39 H 0.0036 0.1039 0.2813 0.038 Uiso 1 1 calc R
C40 C -0.0393(5) -0.0069(5) 0.3586(3) 0.0283(11) Uani 1 1 d .
H40 H 0.0476 -0.0018 0.3627 0.034 Uiso 1 1 calc R
C41 C -0.1389(6) -0.1290(5) 0.3741(5) 0.0474(17) Uani 1 1 d .
H41A H -0.2056 -0.1742 0.3281 0.057 Uiso 1 1 calc R
H41B H -0.0984 -0.1837 0.3865 0.057 Uiso 1 1 calc R
C42 C -0.2003(6) -0.1089(5) 0.4368(4) 0.0370(13) Uani 1 1 d .
H42A H -0.1528 -0.1137 0.4842 0.044 Uiso 1 1 calc R
H42B H -0.2883 -0.1782 0.4277 0.044 Uiso 1 1 calc R
C43 C -0.2046(4) 0.0174(5) 0.4457(3) 0.0238(10) Uani 1 1 d .
H43 H -0.2205 0.0432 0.4955 0.029 Uiso 1 1 calc R
C44 C -0.2458(4) 0.0688(5) 0.3880(3) 0.0248(10) Uani 1 1 d .
H44 H -0.2851 0.1237 0.4047 0.030 Uiso 1 1 calc R
C45 C -0.2991(5) 0.0000(6) 0.3069(3) 0.0368(13) Uani 1 1 d .
H45A H -0.3426 -0.0925 0.3056 0.044 Uiso 1 1 calc R
H45B H -0.3633 0.0249 0.2840 0.044 Uiso 1 1 calc R
C46 C -0.1974(7) 0.0290(8) 0.2617(4) 0.0527(18) Uani 1 1 d .
H46A H -0.1899 0.1022 0.2380 0.063 Uiso 1 1 calc R
H46B H -0.2238 -0.0447 0.2210 0.063 Uiso 1 1 calc R
C47 C 0.4435(10) 0.4309(10) -0.0767(6) 0.075(2) Uiso 1 1 d .
C48 C 0.3810(9) 0.4820(9) -0.0259(5) 0.063(2) Uiso 1 1 d .
C49 C -0.4619 0.0196 0.5403 0.015 Uiso 0.50 1 d P
C50 C -0.4961 -0.0988 0.4987 0.015 Uiso 0.50 1 d P
C51 C 0.5698(9) 0.4549(9) -0.0428(5) 0.069(2) Uiso 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 0.0927 3.6045
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(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 C16 92.02(17) . .
N2 Rh1 C23 93.93(18) . .
C16 Rh1 C23 38.82(18) . .
N2 Rh1 N1 78.69(14) . .
C16 Rh1 N1 155.57(17) . .
C23 Rh1 N1 162.48(17) . .
N2 Rh1 C20 158.55(18) . .
C16 Rh1 C20 97.01(18) . .
C23 Rh1 C20 81.3(2) . .
N1 Rh1 C20 99.68(17) . .
N2 Rh1 C19 163.81(17) . .
C16 Rh1 C19 80.10(18) . .
C23 Rh1 C19 88.76(19) . .
N1 Rh1 C19 102.79(16) . .
C20 Rh1 C19 37.61(19) . .
N4 Rh2 C43 91.74(17) . .
N4 Rh2 C44 94.27(17) . .
C43 Rh2 C44 38.8(2) . .
N4 Rh2 N3 78.73(15) . .
C43 Rh2 N3 155.82(18) . .
C44 Rh2 N3 162.34(18) . .
N4 Rh2 C39 160.3(2) . .
C43 Rh2 C39 96.3(2) . .
C44 Rh2 C39 81.1(2) . .
N3 Rh2 C39 99.98(18) . .
N4 Rh2 C40 162.04(19) . .
C43 Rh2 C40 81.14(19) . .
C44 Rh2 C40 90.5(2) . .
N3 Rh2 C40 101.19(17) . .
C39 Rh2 C40 37.7(2) . .
O2 S3 O1 116.3(2) . .
O2 S3 N1 108.3(2) . .
O1 S3 N1 112.7(2) . .
O2 S3 C1 105.9(2) . .
O1 S3 C1 106.8(2) . .
N1 S3 C1 106.2(2) . .
O3 S4 O4 116.4(2) . .
O3 S4 N3 108.3(2) . .
O4 S4 N3 112.3(2) . .
O3 S4 C24 106.3(2) . .
O4 S4 C24 107.0(2) . .
N3 S4 C24 105.9(2) . .
C7 N1 S3 117.4(3) . .
C7 N1 Rh1 112.9(3) . .
S3 N1 Rh1 129.6(2) . .
C15 N2 C12 117.9(4) . .
C15 N2 Rh1 126.8(3) . .
C12 N2 Rh1 115.2(3) . .
C30 N3 S4 116.7(3) . .
C30 N3 Rh2 113.0(3) . .
S4 N3 Rh2 130.2(2) . .
C38 N4 C35 118.6(4) . .
C38 N4 Rh2 126.4(3) . .
C35 N4 Rh2 115.0(3) . .
C6 C1 C2 120.6(5) . .
C6 C1 S3 118.2(4) . .
C2 C1 S3 121.1(4) . .
C1 C2 C3 119.1(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 120.7(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.8(5) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.0(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 119.8(5) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C8 C7 N1 127.3(4) . .
C8 C7 C12 116.9(4) . .
N1 C7 C12 115.8(4) . .
C7 C8 C9 121.4(4) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 122.1(4) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 118.6(4) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C13 C11 C10 122.0(4) . .
C13 C11 C12 118.4(4) . .
C10 C11 C12 119.6(4) . .
N2 C12 C11 121.3(4) . .
N2 C12 C7 117.4(4) . .
C11 C12 C7 121.3(4) . .
C14 C13 C11 119.5(5) . .
C14 C13 H13 120.2 . .
C11 C13 H13 120.2 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N2 C15 C14 123.8(5) . .
N2 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C23 C16 C17 126.8(5) . .
C23 C16 Rh1 70.8(3) . .
C17 C16 Rh1 111.6(3) . .
C23 C16 H16 113.3 . .
C17 C16 H16 113.3 . .
Rh1 C16 H16 113.3 . .
C16 C17 C18 112.1(4) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C19 C18 C17 111.2(4) . .
C19 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C20 C19 C18 124.0(5) . .
C20 C19 Rh1 69.7(3) . .
C18 C19 Rh1 113.2(3) . .
C20 C19 H19 114.0 . .
C18 C19 H19 114.0 . .
Rh1 C19 H19 114.0 . .
C19 C20 C21 125.5(4) . .
C19 C20 Rh1 72.6(3) . .
C21 C20 Rh1 109.8(4) . .
C19 C20 H20 113.8 . .
C21 C20 H20 113.8 . .
Rh1 C20 H20 113.8 . .
C20 C21 C22 112.6(4) . .
C20 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
C20 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C23 C22 C21 111.4(4) . .
C23 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C16 C23 C22 123.5(5) . .
C16 C23 Rh1 70.4(3) . .
C22 C23 Rh1 114.1(3) . .
C16 C23 H23 113.8 . .
C22 C23 H23 113.8 . .
Rh1 C23 H23 113.8 . .
C29 C24 C25 120.6(5) . .
C29 C24 S4 119.9(4) . .
C25 C24 S4 119.4(4) . .
C24 C25 C26 119.5(5) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C27 C26 C25 120.0(5) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C26 119.2(6) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C27 C28 C29 121.1(7) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C24 C29 C28 119.4(6) . .
C24 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C31 C30 N3 127.6(4) . .
C31 C30 C35 116.6(4) . .
N3 C30 C35 115.8(4) . .
C30 C31 C32 121.6(5) . .
C30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C33 C32 C31 121.9(5) . .
C33 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C32 C33 C34 119.0(5) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C36 C34 C35 118.1(4) . .
C36 C34 C33 122.9(5) . .
C35 C34 C33 119.1(4) . .
N4 C35 C34 120.9(4) . .
N4 C35 C30 117.4(4) . .
C34 C35 C30 121.7(4) . .
C37 C36 C34 120.0(5) . .
C37 C36 H36 120.0 . .
C34 C36 H36 120.0 . .
C36 C37 C38 119.3(4) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
N4 C38 C37 123.2(5) . .
N4 C38 H38 118.4 . .
C37 C38 H38 118.4 . .
C40 C39 C46 127.8(6) . .
C40 C39 Rh2 72.0(3) . .
C46 C39 Rh2 109.4(4) . .
C40 C39 H39 113.2 . .
C46 C39 H39 113.2 . .
Rh2 C39 H39 113.2 . .
C39 C40 C41 122.7(5) . .
C39 C40 Rh2 70.4(3) . .
C41 C40 Rh2 112.3(4) . .
C39 C40 H40 114.6 . .
C41 C40 H40 114.6 . .
Rh2 C40 H40 114.6 . .
C42 C41 C40 113.4(5) . .
C42 C41 H41A 108.9 . .
C40 C41 H41A 108.9 . .
C42 C41 H41B 108.9 . .
C40 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C41 C42 C43 113.3(5) . .
C41 C42 H42A 108.9 . .
C43 C42 H42A 108.9 . .
C41 C42 H42B 108.9 . .
C43 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C44 C43 C42 126.3(5) . .
C44 C43 Rh2 71.2(3) . .
C42 C43 Rh2 110.9(3) . .
C44 C43 H43 113.5 . .
C42 C43 H43 113.5 . .
Rh2 C43 H43 113.5 . .
C43 C44 C45 123.6(5) . .
C43 C44 Rh2 70.0(3) . .
C45 C44 Rh2 113.7(3) . .
C43 C44 H44 114.0 . .
C45 C44 H44 114.0 . .
Rh2 C44 H44 114.0 . .
C46 C45 C44 112.2(5) . .
C46 C45 H45A 109.2 . .
C44 C45 H45A 109.2 . .
C46 C45 H45B 109.2 . .
C44 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C45 C46 C39 113.9(5) . .
C45 C46 H46A 108.8 . .
C39 C46 H46A 108.8 . .
C45 C46 H46B 108.8 . .
C39 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C51 C47 C48 113.7(9) . .
C51 C48 C47 127.0(9) 2_665 .
N5 C49 C50 131.826(1) . .
N5 C49 C50 113.200(1) . 2_456
C50 C49 C50 114.809(1) . 2_456
N5 C49 C49 168.020(1) . 2_456
C50 C49 C49 59.442(1) . 2_456
C50 C49 C49 55.368(1) 2_456 2_456
C49 C50 C49 65.191(2) . 2_456
C48 C51 C47 119.3(9) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N2 2.088(4) .
Rh1 C16 2.118(4) .
Rh1 C23 2.124(4) .
Rh1 N1 2.141(4) .
Rh1 C20 2.148(5) .
Rh1 C19 2.185(5) .
Rh2 N4 2.082(4) .
Rh2 C43 2.114(5) .
Rh2 C44 2.130(5) .
Rh2 N3 2.134(4) .
Rh2 C39 2.144(5) .
Rh2 C40 2.164(5) .
S3 O2 1.442(4) .
S3 O1 1.448(3) .
S3 N1 1.610(4) .
S3 C1 1.781(5) .
S4 O3 1.439(4) .
S4 O4 1.440(4) .
S4 N3 1.623(4) .
S4 C24 1.781(5) .
N1 C7 1.416(6) .
N2 C15 1.333(6) .
N2 C12 1.379(6) .
N3 C30 1.409(6) .
N4 C38 1.336(6) .
N4 C35 1.378(6) .
N5 C49 1.3614 .
C1 C6 1.382(7) .
C1 C2 1.384(7) .
C2 C3 1.391(7) .
C2 H2 0.9500 .
C3 C4 1.380(8) .
C3 H3 0.9500 .
C4 C5 1.385(8) .
C4 H4 0.9500 .
C5 C6 1.390(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.386(6) .
C7 C12 1.432(6) .
C8 C9 1.403(7) .
C8 H8 0.9500 .
C9 C10 1.372(7) .
C9 H9 0.9500 .
C10 C11 1.411(7) .
C10 H10 0.9500 .
C11 C13 1.409(7) .
C11 C12 1.413(6) .
C13 C14 1.366(8) .
C13 H13 0.9500 .
C14 C15 1.395(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C23 1.410(7) .
C16 C17 1.506(7) .
C16 H16 1.0000 .
C17 C18 1.530(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.511(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.397(7) .
C19 H19 1.0000 .
C20 C21 1.514(7) .
C20 H20 1.0000 .
C21 C22 1.536(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.529(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23 1.0000 .
C24 C29 1.379(8) .
C24 C25 1.380(7) .
C25 C26 1.396(8) .
C25 H25 0.9500 .
C26 C27 1.391(10) .
C26 H26 0.9500 .
C27 C28 1.376(11) .
C27 H27 0.9500 .
C28 C29 1.383(8) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.390(7) .
C30 C35 1.427(6) .
C31 C32 1.405(7) .
C31 H31 0.9500 .
C32 C33 1.363(7) .
C32 H32 0.9500 .
C33 C34 1.418(7) .
C33 H33 0.9500 .
C34 C36 1.414(7) .
C34 C35 1.416(7) .
C36 C37 1.357(7) .
C36 H36 0.9500 .
C37 C38 1.393(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.391(8) .
C39 C46 1.515(8) .
C39 H39 1.0000 .
C40 C41 1.513(7) .
C40 H40 1.0000 .
C41 C42 1.493(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.519(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.410(7) .
C43 H43 1.0000 .
C44 C45 1.520(7) .
C44 H44 1.0000 .
C45 C46 1.498(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C51 1.433(14) .
C47 C48 1.499(13) .
C48 C51 1.304(13) 2_665
C49 C50 1.3858 .
C49 C50 1.4503 2_456
C49 C49 1.5287 2_456
C50 C49 1.4503 2_456
C51 C48 1.304(13) 2_665
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_4
O2 S3 N1 C7 174.3(3) . .
O1 S3 N1 C7 44.3(4) . .
C1 S3 N1 C7 -72.3(4) . .
O2 S3 N1 Rh1 -3.7(3) . .
O1 S3 N1 Rh1 -133.7(3) . .
C1 S3 N1 Rh1 109.7(3) . .
N2 Rh1 N1 C7 -0.5(3) . .
C16 Rh1 N1 C7 -69.8(5) . .
C23 Rh1 N1 C7 65.9(7) . .
C20 Rh1 N1 C7 157.8(3) . .
C19 Rh1 N1 C7 -164.0(3) . .
N2 Rh1 N1 S3 177.6(3) . .
C16 Rh1 N1 S3 108.3(4) . .
C23 Rh1 N1 S3 -116.0(6) . .
C20 Rh1 N1 S3 -24.1(3) . .
C19 Rh1 N1 S3 14.1(3) . .
C16 Rh1 N2 C15 -24.8(4) . .
C23 Rh1 N2 C15 14.0(4) . .
N1 Rh1 N2 C15 178.0(4) . .
C20 Rh1 N2 C15 90.3(6) . .
C19 Rh1 N2 C15 -85.1(7) . .
C16 Rh1 N2 C12 156.7(3) . .
C23 Rh1 N2 C12 -164.5(3) . .
N1 Rh1 N2 C12 -0.5(3) . .
C20 Rh1 N2 C12 -88.2(5) . .
C19 Rh1 N2 C12 96.4(6) . .
O3 S4 N3 C30 178.2(3) . .
O4 S4 N3 C30 48.2(4) . .
C24 S4 N3 C30 -68.2(4) . .
O3 S4 N3 Rh2 2.2(4) . .
O4 S4 N3 Rh2 -127.7(3) . .
C24 S4 N3 Rh2 115.9(3) . .
N4 Rh2 N3 C30 2.3(3) . .
C43 Rh2 N3 C30 -66.1(5) . .
C44 Rh2 N3 C30 70.2(7) . .
C39 Rh2 N3 C30 162.3(3) . .
C40 Rh2 N3 C30 -159.4(3) . .
N4 Rh2 N3 S4 178.4(3) . .
C43 Rh2 N3 S4 110.0(5) . .
C44 Rh2 N3 S4 -113.7(6) . .
C39 Rh2 N3 S4 -21.6(3) . .
C40 Rh2 N3 S4 16.7(3) . .
C43 Rh2 N4 C38 -24.4(4) . .
C44 Rh2 N4 C38 14.4(4) . .
N3 Rh2 N4 C38 178.0(4) . .
C39 Rh2 N4 C38 89.9(6) . .
C40 Rh2 N4 C38 -90.4(7) . .
C43 Rh2 N4 C35 155.3(3) . .
C44 Rh2 N4 C35 -165.9(3) . .
N3 Rh2 N4 C35 -2.3(3) . .
C39 Rh2 N4 C35 -90.4(6) . .
C40 Rh2 N4 C35 89.3(6) . .
O2 S3 C1 C6 50.5(4) . .
O1 S3 C1 C6 175.0(4) . .
N1 S3 C1 C6 -64.5(4) . .
O2 S3 C1 C2 -127.4(4) . .
O1 S3 C1 C2 -2.9(5) . .
N1 S3 C1 C2 117.6(4) . .
C6 C1 C2 C3 0.5(8) . .
S3 C1 C2 C3 178.3(4) . .
C1 C2 C3 C4 0.2(8) . .
C2 C3 C4 C5 -0.5(8) . .
C3 C4 C5 C6 0.0(8) . .
C2 C1 C6 C5 -0.9(7) . .
S3 C1 C6 C5 -178.8(4) . .
C4 C5 C6 C1 0.7(8) . .
S3 N1 C7 C8 3.6(6) . .
Rh1 N1 C7 C8 -178.1(4) . .
S3 N1 C7 C12 -177.0(3) . .
Rh1 N1 C7 C12 1.3(5) . .
N1 C7 C8 C9 -179.8(4) . .
C12 C7 C8 C9 0.8(7) . .
C7 C8 C9 C10 0.7(7) . .
C8 C9 C10 C11 -2.4(7) . .
C9 C10 C11 C13 -176.7(5) . .
C9 C10 C11 C12 2.5(7) . .
C15 N2 C12 C11 1.1(6) . .
Rh1 N2 C12 C11 179.7(3) . .
C15 N2 C12 C7 -177.2(4) . .
Rh1 N2 C12 C7 1.4(5) . .
C13 C11 C12 N2 -0.1(7) . .
C10 C11 C12 N2 -179.2(4) . .
C13 C11 C12 C7 178.2(4) . .
C10 C11 C12 C7 -1.0(7) . .
C8 C7 C12 N2 177.6(4) . .
N1 C7 C12 N2 -1.8(6) . .
C8 C7 C12 C11 -0.7(6) . .
N1 C7 C12 C11 179.8(4) . .
C10 C11 C13 C14 178.6(5) . .
C12 C11 C13 C14 -0.5(7) . .
C11 C13 C14 C15 0.1(7) . .
C12 N2 C15 C14 -1.7(7) . .
Rh1 N2 C15 C14 179.9(4) . .
C13 C14 C15 N2 1.1(8) . .
N2 Rh1 C16 C23 93.8(3) . .
N1 Rh1 C16 C23 160.4(4) . .
C20 Rh1 C16 C23 -66.7(3) . .
C19 Rh1 C16 C23 -100.5(3) . .
N2 Rh1 C16 C17 -143.3(3) . .
C23 Rh1 C16 C17 122.9(5) . .
N1 Rh1 C16 C17 -76.7(5) . .
C20 Rh1 C16 C17 56.2(4) . .
C19 Rh1 C16 C17 22.4(3) . .
C23 C16 C17 C18 43.8(6) . .
Rh1 C16 C17 C18 -37.8(5) . .
C16 C17 C18 C19 34.2(6) . .
C17 C18 C19 C20 -95.6(6) . .
C17 C18 C19 Rh1 -15.1(5) . .
N2 Rh1 C19 C20 177.2(5) . .
C16 Rh1 C19 C20 115.4(3) . .
C23 Rh1 C19 C20 77.4(3) . .
N1 Rh1 C19 C20 -89.3(3) . .
N2 Rh1 C19 C18 57.9(8) . .
C16 Rh1 C19 C18 -3.9(4) . .
C23 Rh1 C19 C18 -41.9(4) . .
N1 Rh1 C19 C18 151.4(3) . .
C20 Rh1 C19 C18 -119.3(5) . .
C18 C19 C20 C21 2.7(8) . .
Rh1 C19 C20 C21 -102.3(5) . .
C18 C19 C20 Rh1 105.0(4) . .
N2 Rh1 C20 C19 -177.9(4) . .
C16 Rh1 C20 C19 -63.7(3) . .
C23 Rh1 C20 C19 -99.3(3) . .
N1 Rh1 C20 C19 98.4(3) . .
N2 Rh1 C20 C21 -55.7(6) . .
C16 Rh1 C20 C21 58.6(4) . .
C23 Rh1 C20 C21 22.9(3) . .
N1 Rh1 C20 C21 -139.3(3) . .
C19 Rh1 C20 C21 122.2(5) . .
C19 C20 C21 C22 46.0(7) . .
Rh1 C20 C21 C22 -36.3(5) . .
C20 C21 C22 C23 31.6(6) . .
C17 C16 C23 C22 3.4(7) . .
Rh1 C16 C23 C22 106.5(5) . .
C17 C16 C23 Rh1 -103.1(5) . .
C21 C22 C23 C16 -93.4(6) . .
C21 C22 C23 Rh1 -11.8(6) . .
N2 Rh1 C23 C16 -88.3(3) . .
N1 Rh1 C23 C16 -152.5(5) . .
C20 Rh1 C23 C16 112.7(3) . .
C19 Rh1 C23 C16 75.7(3) . .
N2 Rh1 C23 C22 152.8(4) . .
C16 Rh1 C23 C22 -118.9(5) . .
N1 Rh1 C23 C22 88.6(7) . .
C20 Rh1 C23 C22 -6.1(4) . .
C19 Rh1 C23 C22 -43.2(4) . .
O3 S4 C24 C29 -116.2(5) . .
O4 S4 C24 C29 8.9(5) . .
N3 S4 C24 C29 128.8(5) . .
O3 S4 C24 C25 61.6(4) . .
O4 S4 C24 C25 -173.3(4) . .
N3 S4 C24 C25 -53.4(4) . .
C29 C24 C25 C26 -1.6(8) . .
S4 C24 C25 C26 -179.3(4) . .
C24 C25 C26 C27 1.8(8) . .
C25 C26 C27 C28 -0.3(10) . .
C26 C27 C28 C29 -1.6(13) . .
C25 C24 C29 C28 -0.3(10) . .
S4 C24 C29 C28 177.5(6) . .
C27 C28 C29 C24 1.9(13) . .
S4 N3 C30 C31 2.8(7) . .
Rh2 N3 C30 C31 179.4(4) . .
S4 N3 C30 C35 -178.7(3) . .
Rh2 N3 C30 C35 -2.0(5) . .
N3 C30 C31 C32 179.1(5) . .
C35 C30 C31 C32 0.5(7) . .
C30 C31 C32 C33 -0.5(8) . .
C31 C32 C33 C34 -0.4(8) . .
C32 C33 C34 C36 -177.9(5) . .
C32 C33 C34 C35 1.2(7) . .
C38 N4 C35 C34 0.3(6) . .
Rh2 N4 C35 C34 -179.4(3) . .
C38 N4 C35 C30 -178.3(4) . .
Rh2 N4 C35 C30 1.9(5) . .
C36 C34 C35 N4 -0.5(7) . .
C33 C34 C35 N4 -179.7(4) . .
C36 C34 C35 C30 178.0(4) . .
C33 C34 C35 C30 -1.1(7) . .
C31 C30 C35 N4 178.8(4) . .
N3 C30 C35 N4 0.1(6) . .
C31 C30 C35 C34 0.2(7) . .
N3 C30 C35 C34 -178.5(4) . .
C35 C34 C36 C37 0.1(7) . .
C33 C34 C36 C37 179.2(5) . .
C34 C36 C37 C38 0.6(7) . .
C35 N4 C38 C37 0.4(7) . .
Rh2 N4 C38 C37 -179.9(4) . .
C36 C37 C38 N4 -0.8(8) . .
N4 Rh2 C39 C40 179.8(4) . .
C43 Rh2 C39 C40 -66.6(3) . .
C44 Rh2 C39 C40 -102.4(3) . .
N3 Rh2 C39 C40 95.4(3) . .
N4 Rh2 C39 C46 -55.5(8) . .
C43 Rh2 C39 C46 58.0(5) . .
C44 Rh2 C39 C46 22.2(5) . .
N3 Rh2 C39 C46 -139.9(5) . .
C40 Rh2 C39 C46 124.7(6) . .
C46 C39 C40 C41 3.6(9) . .
Rh2 C39 C40 C41 104.5(5) . .
C46 C39 C40 Rh2 -100.9(6) . .
N4 Rh2 C40 C39 -179.8(5) . .
C43 Rh2 C40 C39 112.6(3) . .
C44 Rh2 C40 C39 74.8(3) . .
N3 Rh2 C40 C39 -91.9(3) . .
N4 Rh2 C40 C41 62.0(8) . .
C43 Rh2 C40 C41 -5.6(5) . .
C44 Rh2 C40 C41 -43.5(5) . .
N3 Rh2 C40 C41 149.9(5) . .
C39 Rh2 C40 C41 -118.2(6) . .
C39 C40 C41 C42 -91.3(8) . .
Rh2 C40 C41 C42 -11.0(8) . .
C40 C41 C42 C43 29.1(8) . .
C41 C42 C43 C44 48.2(8) . .
C41 C42 C43 Rh2 -33.4(7) . .
N4 Rh2 C43 C44 94.6(3) . .
N3 Rh2 C43 C44 160.5(4) . .
C39 Rh2 C43 C44 -67.3(3) . .
C40 Rh2 C43 C44 -101.9(3) . .
N4 Rh2 C43 C42 -142.7(4) . .
C44 Rh2 C43 C42 122.7(5) . .
N3 Rh2 C43 C42 -76.9(6) . .
C39 Rh2 C43 C42 55.3(4) . .
C40 Rh2 C43 C42 20.7(4) . .
C42 C43 C44 C45 3.1(8) . .
Rh2 C43 C44 C45 105.7(5) . .
C42 C43 C44 Rh2 -102.6(5) . .
N4 Rh2 C44 C43 -87.5(3) . .
N3 Rh2 C44 C43 -153.2(5) . .
C39 Rh2 C44 C43 111.8(3) . .
C40 Rh2 C44 C43 75.2(3) . .
N4 Rh2 C44 C45 153.6(4) . .
C43 Rh2 C44 C45 -119.0(5) . .
N3 Rh2 C44 C45 87.9(7) . .
C39 Rh2 C44 C45 -7.2(4) . .
C40 Rh2 C44 C45 -43.8(4) . .
C43 C44 C45 C46 -90.8(7) . .
Rh2 C44 C45 C46 -9.8(7) . .
C44 C45 C46 C39 29.6(9) . .
C40 C39 C46 C45 47.0(9) . .
Rh2 C39 C46 C45 -34.8(8) . .
C51 C47 C48 C51 1.2(16) . 2_665
N5 C49 C50 C49 174.9 . 2_456
C50 C49 C50 C49 0.0 2_456 2_456
C48 C47 C51 C48 -1.1(15) . 2_665
