#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:31:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046279.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_7046279
loop_
_publ_author_name
'Guo, Bei-Bei'
'Gao, Wen-Xi'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Construction of half-sandwich multinuclear complexes including tunnel
 architectures via C-H-activation-directed assembly.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7701
_journal_page_last               7708
_journal_paper_doi               10.1039/c8dt01140k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C106 H150 Cl6 F18 N10 O22 Rh4 S6'
_chemical_formula_weight         3075.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5885(5)
_cell_length_b                   25.6240(9)
_cell_length_c                   17.9554(7)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.61
_cell_measurement_theta_min      3.01
_cell_volume                     6710.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34648
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    6.660
_exptl_absorpt_correction_T_max  0.171
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12017
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1320P)²+38.3612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8917
_reflns_number_total             12017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01140k2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7046278--7046282.cif.'
_cod_database_code               7046279
_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   0.176
_shelx_estimated_absorpt_t_max   0.240
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Rh1 Rh 0.30719(4) 0.55474(2) 1.07469(3) 0.03553(18) Uani 1 1 d . .
Rh2 Rh 0.11729(4) 0.44373(2) 0.75645(3) 0.03563(18) Uani 1 1 d . .
Cl1 Cl 0.2770(4) 0.2120(2) 0.8117(3) 0.1387(19) Uani 1 1 d . .
N1 N 0.3207(4) 0.4743(2) 1.0957(3) 0.0321(12) Uani 1 1 d . U
N2 N 0.1739(4) 0.5488(2) 1.1162(3) 0.0349(13) Uani 1 1 d . U
N3 N 0.0048(4) 0.5523(2) 1.1833(4) 0.0362(13) Uani 1 1 d . U
N4 N 0.3551(6) 0.2023(3) 0.9520(5) 0.067(2) Uani 1 1 d D .
N5 N 0.0443(7) 0.6440(4) 0.6769(5) 0.080(3) Uani 1 1 d D U
H5 H 0.0786 0.6256 0.7179 0.097 Uiso 1 1 calc R U
O1 O 0.1039(4) 0.5251(2) 0.7403(3) 0.0442(13) Uani 1 1 d . .
O2 O 0.1493(5) 0.6012(2) 0.7843(4) 0.0572(16) Uani 1 1 d . .
O3 O 0.2523(7) 0.4427(3) 0.4371(5) 0.084(2) Uani 1 1 d . .
O4 O 0.1502(8) 0.5043(5) 0.3838(6) 0.123(4) Uani 1 1 d . .
O5 O 0.2843(7) 0.4802(4) 0.3185(4) 0.099(3) Uani 1 1 d . .
O6 O -0.0354(5) 0.3064(3) -0.0691(5) 0.078(2) Uani 1 1 d . .
O7 O 0.1213(7) 0.3217(5) -0.0340(5) 0.124(4) Uani 1 1 d . U
O8 O 0.0653(7) 0.2372(4) -0.0292(7) 0.119(4) Uani 1 1 d . U
O9 O 0.4680(14) 0.7285(8) 0.2347(7) 0.246(10) Uani 1 1 d D U
O10 O 0.5265(11) 0.7918(6) 0.3227(11) 0.203(7) Uani 1 1 d D U
O11 O 0.5517(14) 0.7033(7) 0.3343(10) 0.265(11) Uani 1 1 d D U
S1 S 0.2425(2) 0.48465(11) 0.38802(13) 0.0645(7) Uani 1 1 d . .
S2 S 0.04398(18) 0.29104(10) -0.02660(14) 0.0607(6) Uani 1 1 d . .
S3 S 0.5015(3) 0.7456(2) 0.3078(2) 0.1135(14) Uani 1 1 d D .
F1 F 0.2729(10) 0.5473(4) 0.4977(6) 0.167(5) Uani 1 1 d D U
F2 F 0.3935(10) 0.5220(7) 0.4418(10) 0.228(8) Uani 1 1 d D U
F3 F 0.3043(11) 0.5783(4) 0.3974(7) 0.186(5) Uani 1 1 d D U
F4 F 0.0821(9) 0.2899(5) 0.1140(5) 0.164(5) Uani 1 1 d . U
F5 F -0.0626(11) 0.2729(9) 0.0806(8) 0.243(9) Uani 1 1 d . U
F6 F -0.0095(12) 0.3502(6) 0.0774(7) 0.205(6) Uani 1 1 d . U
F7 F 0.3343(8) 0.7671(7) 0.3307(8) 0.206(7) Uani 1 1 d D U
F8 F 0.3600(16) 0.6887(7) 0.3534(10) 0.272(9) Uani 1 1 d D U
F9 F 0.3994(11) 0.7418(7) 0.4292(6) 0.219(7) Uani 1 1 d D U
C1 C 0.3551(5) 0.4534(3) 1.1584(4) 0.0396(17) Uani 1 1 d . .
H1 H 0.3812 0.4762 1.1948 0.048 Uiso 1 1 calc R U
C2 C 0.3547(6) 0.4007(3) 1.1730(5) 0.0475(19) Uani 1 1 d . .
H2 H 0.3810 0.3874 1.2179 0.057 Uiso 1 1 calc R U
C3 C 0.3152(6) 0.3675(4) 1.1208(5) 0.053(2) Uani 1 1 d . .
H3 H 0.3126 0.3310 1.1297 0.063 Uiso 1 1 calc R U
C4 C 0.2795(6) 0.3887(3) 1.0550(4) 0.0433(18) Uani 1 1 d . .
H4 H 0.2524 0.3664 1.0185 0.052 Uiso 1 1 calc R U
C5 C 0.2830(5) 0.4417(3) 1.0423(4) 0.0346(15) Uani 1 1 d . .
C6 C 0.2494(5) 0.4697(3) 0.9761(4) 0.0333(15) Uani 1 1 d . U
C7 C 0.2562(5) 0.5239(3) 0.9772(4) 0.0339(15) Uani 1 1 d . U
C8 C 0.2224(5) 0.5510(3) 0.9157(4) 0.0394(17) Uani 1 1 d . .
H8 H 0.2242 0.5880 0.9154 0.047 Uiso 1 1 calc R U
C9 C 0.1857(5) 0.5243(3) 0.8542(4) 0.0379(16) Uani 1 1 d . .
C10 C 0.1815(5) 0.4707(3) 0.8517(4) 0.0354(15) Uani 1 1 d . U
C11 C 0.2133(5) 0.4428(3) 0.9131(4) 0.0338(15) Uani 1 1 d . U
H11 H 0.2110 0.4058 0.9129 0.041 Uiso 1 1 calc R U
C12 C 0.1443(6) 0.5533(3) 0.7895(5) 0.0452(19) Uani 1 1 d . .
C13 C 0.1609(5) 0.5282(3) 1.1834(4) 0.0398(17) Uani 1 1 d . .
H13 H 0.2113 0.5122 1.2089 0.048 Uiso 1 1 calc R U
C14 C 0.0783(5) 0.5291(3) 1.2166(4) 0.0404(17) Uani 1 1 d . U
H14 H 0.0718 0.5133 1.2640 0.048 Uiso 1 1 calc R U
C15 C 0.0172(5) 0.5735(3) 1.1169(4) 0.0396(16) Uani 1 1 d . U
H15 H -0.0329 0.5903 1.0922 0.047 Uiso 1 1 calc R U
C16 C 0.1012(5) 0.5718(3) 1.0828(4) 0.0394(16) Uani 1 1 d . .
H16 H 0.1077 0.5871 1.0350 0.047 Uiso 1 1 calc R U
C17 C 0.4057(6) 0.6081(3) 1.0269(5) 0.052(2) Uani 1 1 d . .
C18 C 0.3306(6) 0.6369(3) 1.0561(6) 0.055(2) Uani 1 1 d . .
C19 C 0.3320(6) 0.6298(3) 1.1360(6) 0.057(2) Uani 1 1 d . .
C20 C 0.4039(5) 0.5959(3) 1.1541(5) 0.0455(19) Uani 1 1 d . .
C21 C 0.4473(5) 0.5806(3) 1.0874(5) 0.0437(18) Uani 1 1 d . U
C22 C 0.4357(7) 0.6095(4) 0.9479(6) 0.067(3) Uani 1 1 d . U
H22A H 0.4775 0.6390 0.9410 0.101 Uiso 1 1 calc R U
H22B H 0.3820 0.6136 0.9148 0.101 Uiso 1 1 calc R U
H22C H 0.4674 0.5769 0.9360 0.101 Uiso 1 1 calc R U
C23 C 0.2699(9) 0.6758(4) 1.0143(8) 0.083(4) Uani 1 1 d . .
H23A H 0.2726 0.6690 0.9607 0.124 Uiso 1 1 calc R U
H23B H 0.2915 0.7113 1.0247 0.124 Uiso 1 1 calc R U
H23C H 0.2065 0.6722 1.0307 0.124 Uiso 1 1 calc R U
C24 C 0.2671(7) 0.6546(5) 1.1893(7) 0.081(4) Uani 1 1 d . .
H24A H 0.2653 0.6339 1.2352 0.122 Uiso 1 1 calc R U
H24B H 0.2056 0.6561 1.1665 0.122 Uiso 1 1 calc R U
H24C H 0.2880 0.6900 1.2011 0.122 Uiso 1 1 calc R U
C25 C 0.4344(7) 0.5811(5) 1.2316(5) 0.065(3) Uani 1 1 d . .
H25A H 0.4675 0.6104 1.2546 0.097 Uiso 1 1 calc R U
H25B H 0.4750 0.5506 1.2294 0.097 Uiso 1 1 calc R U
H25C H 0.3807 0.5726 1.2612 0.097 Uiso 1 1 calc R U
C26 C 0.5304(6) 0.5471(4) 1.0846(6) 0.058(2) Uani 1 1 d . U
H26A H 0.5846 0.5678 1.0987 0.087 Uiso 1 1 calc R U
H26B H 0.5373 0.5336 1.0340 0.087 Uiso 1 1 calc R U
H26C H 0.5242 0.5179 1.1194 0.087 Uiso 1 1 calc R U
C27 C 0.1325(6) 0.3623(3) 0.7289(4) 0.0451(18) Uani 1 1 d . U
C28 C 0.0712(6) 0.3851(3) 0.6713(5) 0.0468(19) Uani 1 1 d . U
C29 C 0.1184(6) 0.4245(4) 0.6349(4) 0.049(2) Uani 1 1 d . U
C30 C 0.2103(6) 0.4266(4) 0.6689(5) 0.054(2) Uani 1 1 d . U
C31 C 0.2188(6) 0.3881(3) 0.7237(5) 0.0461(19) Uani 1 1 d . U
C32 C 0.1081(9) 0.3158(4) 0.7755(6) 0.068(3) Uani 1 1 d . .
H32A H 0.1174 0.2838 0.7468 0.102 Uiso 1 1 calc R U
H32B H 0.0437 0.3182 0.7897 0.102 Uiso 1 1 calc R U
H32C H 0.1472 0.3151 0.8205 0.102 Uiso 1 1 calc R U
C33 C -0.0257(7) 0.3682(5) 0.6568(6) 0.071(3) Uani 1 1 d . .
H33A H -0.0606 0.3971 0.6345 0.106 Uiso 1 1 calc R U
H33B H -0.0536 0.3580 0.7038 0.106 Uiso 1 1 calc R U
H33C H -0.0264 0.3384 0.6225 0.106 Uiso 1 1 calc R U
C34 C 0.0838(9) 0.4592(5) 0.5761(5) 0.078(3) Uani 1 1 d . .
H34A H 0.1012 0.4455 0.5274 0.116 Uiso 1 1 calc R U
H34B H 0.1101 0.4941 0.5831 0.116 Uiso 1 1 calc R U
H34C H 0.0168 0.4613 0.5784 0.116 Uiso 1 1 calc R U
C35 C 0.2838(8) 0.4628(5) 0.6431(7) 0.081(4) Uani 1 1 d . U
H35A H 0.2579 0.4977 0.6353 0.122 Uiso 1 1 calc R U
H35B H 0.3085 0.4499 0.5962 0.122 Uiso 1 1 calc R U
H35C H 0.3331 0.4646 0.6808 0.122 Uiso 1 1 calc R U
C36 C 0.3033(7) 0.3722(5) 0.7666(6) 0.071(3) Uani 1 1 d . .
H36A H 0.3470 0.3562 0.7327 0.106 Uiso 1 1 calc R U
H36B H 0.2869 0.3469 0.8051 0.106 Uiso 1 1 calc R U
H36C H 0.3311 0.4030 0.7902 0.106 Uiso 1 1 calc R U
C37 C 0.3082(13) 0.5341(6) 0.4350(7) 0.117(6) Uani 1 1 d D .
C38 C 0.0141(17) 0.3026(10) 0.0667(12) 0.143(7) Uani 1 1 d . U
C39 C 0.3940(11) 0.7349(7) 0.3555(8) 0.133(7) Uani 1 1 d D U
C40 C 0.3602(11) 0.1847(6) 0.8701(8) 0.106(5) Uani 1 1 d . .
H40A H 0.3542 0.1462 0.8682 0.128 Uiso 1 1 calc R U
H40B H 0.4213 0.1938 0.8511 0.128 Uiso 1 1 calc R U
C41 C 0.3544(8) 0.2604(4) 0.9570(6) 0.071(3) Uani 1 1 d . .
H41A H 0.3525 0.2698 1.0104 0.085 Uiso 1 1 calc R U
H41B H 0.2964 0.2729 0.9336 0.085 Uiso 1 1 calc R U
C42 C 0.4312(9) 0.2904(5) 0.9231(7) 0.083(4) Uani 1 1 d . .
H42A H 0.4888 0.2820 0.9494 0.124 Uiso 1 1 calc R U
H42B H 0.4190 0.3279 0.9274 0.124 Uiso 1 1 calc R U
H42C H 0.4360 0.2810 0.8704 0.124 Uiso 1 1 calc R U
C43 C 0.4374(9) 0.1814(5) 0.9912(8) 0.089(4) Uani 1 1 d . .
H43A H 0.4403 0.1968 1.0417 0.107 Uiso 1 1 calc R U
H43B H 0.4922 0.1935 0.9645 0.107 Uiso 1 1 calc R U
C44 C 0.4431(11) 0.1235(6) 0.9988(12) 0.141(8) Uani 1 1 d . .
H44A H 0.4223 0.1070 0.9523 0.211 Uiso 1 1 calc R U
H44B H 0.4042 0.1120 1.0396 0.211 Uiso 1 1 calc R U
H44C H 0.5068 0.1133 1.0097 0.211 Uiso 1 1 calc R U
C45 C 0.2658(9) 0.1820(6) 0.9858(10) 0.108(5) Uani 1 1 d D .
H45A H 0.2638 0.1437 0.9794 0.129 Uiso 1 1 calc R U
H45B H 0.2135 0.1968 0.9569 0.129 Uiso 1 1 calc R U
C46 C 0.2520(10) 0.1946(7) 1.0689(9) 0.127(7) Uani 1 1 d D .
H46A H 0.3057 0.1828 1.0980 0.190 Uiso 1 1 calc R U
H46B H 0.1972 0.1766 1.0863 0.190 Uiso 1 1 calc R U
H46C H 0.2445 0.2323 1.0752 0.190 Uiso 1 1 calc R U
C47 C -0.0445(11) 0.6172(6) 0.6668(9) 0.109(4) Uani 1 1 d . U
H47A H -0.0343 0.5822 0.6453 0.131 Uiso 1 1 calc R U
H47B H -0.0837 0.6373 0.6315 0.131 Uiso 1 1 calc R U
C48 C -0.0935(9) 0.6117(6) 0.7418(9) 0.103(5) Uani 1 1 d . .
H48A H -0.0550 0.5915 0.7765 0.155 Uiso 1 1 calc R U
H48B H -0.1521 0.5937 0.7338 0.155 Uiso 1 1 calc R U
H48C H -0.1047 0.6464 0.7626 0.155 Uiso 1 1 calc R U
C49 C 0.0375(12) 0.6975(6) 0.6977(9) 0.110(4) Uani 1 1 d . U
H49A H -0.0088 0.7004 0.7371 0.132 Uiso 1 1 calc R U
H49B H 0.0141 0.7174 0.6541 0.132 Uiso 1 1 calc R U
C50 C 0.1251(11) 0.7237(5) 0.7258(10) 0.110(5) Uani 1 1 d . .
H50A H 0.1106 0.7582 0.7460 0.165 Uiso 1 1 calc R U
H50B H 0.1676 0.7276 0.6846 0.165 Uiso 1 1 calc R U
H50C H 0.1536 0.7023 0.7651 0.165 Uiso 1 1 calc R U
C51 C 0.1019(14) 0.6438(8) 0.6128(10) 0.138(4) Uani 1 1 d D U
H51A H 0.1642 0.6538 0.6302 0.166 Uiso 1 1 calc R U
H51B H 0.0797 0.6720 0.5794 0.166 Uiso 1 1 calc R U
C52 C 0.1116(19) 0.5963(10) 0.5667(14) 0.213(10) Uani 1 1 d D U
H52A H 0.0532 0.5774 0.5648 0.319 Uiso 1 1 calc R U
H52B H 0.1593 0.5739 0.5886 0.319 Uiso 1 1 calc R U
H52C H 0.1287 0.6063 0.5161 0.319 Uiso 1 1 calc R U
C53 C 0.3687(18) 0.6211(9) 0.7142(13) 0.212(12) Uani 1 1 d D U
H53A H 0.3928 0.6447 0.7536 0.255 Uiso 1 1 calc R U
H53B H 0.3069 0.6101 0.7296 0.255 Uiso 1 1 calc R U
Cl2 Cl 0.4392(8) 0.5642(4) 0.7159(8) 0.321(6) Uani 1 1 d D U
Cl3 Cl 0.3536(4) 0.6601(4) 0.6302(5) 0.239(4) Uani 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C7 Rh1 N2 87.2(3) . .
C7 Rh1 N1 78.8(3) . .
N2 Rh1 N1 87.1(2) . .
C7 Rh1 C21 122.5(3) . .
N2 Rh1 C21 150.0(3) . .
N1 Rh1 C21 101.3(3) . .
C7 Rh1 C18 107.5(3) . .
N2 Rh1 C18 106.0(3) . .
N1 Rh1 C18 165.5(3) . .
C21 Rh1 C18 64.2(3) . .
C7 Rh1 C17 97.9(3) . .
N2 Rh1 C17 144.1(3) . .
N1 Rh1 C17 128.8(3) . .
C21 Rh1 C17 38.3(3) . .
C18 Rh1 C17 38.5(4) . .
C7 Rh1 C19 143.5(4) . .
N2 Rh1 C19 91.7(3) . .
N1 Rh1 C19 137.6(3) . .
C21 Rh1 C19 62.7(3) . .
C18 Rh1 C19 38.3(4) . .
C17 Rh1 C19 63.4(4) . .
C7 Rh1 C20 159.4(3) . .
N2 Rh1 C20 112.5(3) . .
N1 Rh1 C20 106.9(3) . .
C21 Rh1 C20 37.6(3) . .
C18 Rh1 C20 62.8(3) . .
C17 Rh1 C20 62.9(3) . .
C19 Rh1 C20 36.2(3) . .
C10 Rh2 N3 86.1(3) . 3_567
C10 Rh2 O1 79.7(3) . .
N3 Rh2 O1 86.9(2) 3_567 .
C10 Rh2 C30 113.3(3) . .
N3 Rh2 C30 160.3(3) 3_567 .
O1 Rh2 C30 99.2(3) . .
C10 Rh2 C31 98.4(3) . .
N3 Rh2 C31 140.2(3) 3_567 .
O1 Rh2 C31 132.8(3) . .
C30 Rh2 C31 38.0(3) . .
C10 Rh2 C27 118.0(3) . .
N3 Rh2 C27 104.9(3) 3_567 .
O1 Rh2 C27 158.8(3) . .
C30 Rh2 C27 64.1(3) . .
C31 Rh2 C27 38.7(3) . .
C10 Rh2 C29 151.0(3) . .
N3 Rh2 C29 122.3(3) 3_567 .
O1 Rh2 C29 94.9(3) . .
C30 Rh2 C29 39.0(3) . .
C31 Rh2 C29 64.4(3) . .
C27 Rh2 C29 63.9(3) . .
C10 Rh2 C28 157.1(3) . .
N3 Rh2 C28 97.9(3) 3_567 .
O1 Rh2 C28 122.9(3) . .
C30 Rh2 C28 63.1(3) . .
C31 Rh2 C28 64.3(3) . .
C27 Rh2 C28 39.2(3) . .
C29 Rh2 C28 36.2(3) . .
C1 N1 C5 118.9(6) . .
C1 N1 Rh1 125.1(5) . .
C5 N1 Rh1 115.8(5) . .
C13 N2 C16 117.0(6) . .
C13 N2 Rh1 119.9(5) . .
C16 N2 Rh1 122.4(5) . .
C15 N3 C14 117.1(7) . .
C15 N3 Rh2 125.0(5) . 3_567
C14 N3 Rh2 117.8(5) . 3_567
C43 N4 C41 109.8(9) . .
C43 N4 C45 112.0(10) . .
C41 N4 C45 107.9(9) . .
C43 N4 C40 107.1(10) . .
C41 N4 C40 110.6(10) . .
C45 N4 C40 109.5(11) . .
C49 N5 C51 105.0(13) . .
C49 N5 C47 114.5(12) . .
C51 N5 C47 115.2(13) . .
C12 O1 Rh2 115.1(5) . .
O3 S1 O5 117.3(6) . .
O3 S1 O4 112.7(7) . .
O5 S1 O4 113.8(6) . .
O3 S1 C37 101.6(6) . .
O5 S1 C37 103.8(6) . .
O4 S1 C37 105.6(8) . .
O7 S2 O8 111.7(8) . .
O7 S2 O6 116.6(6) . .
O8 S2 O6 115.3(5) . .
O7 S2 C38 102.3(10) . .
O8 S2 C38 104.6(10) . .
O6 S2 C38 104.4(8) . .
O10 S3 O11 120.6(13) . .
O10 S3 O9 124.1(13) . .
O11 S3 O9 103.9(11) . .
O10 S3 C39 106.7(10) . .
O11 S3 C39 100.2(11) . .
O9 S3 C39 95.9(9) . .
N1 C1 C2 123.3(7) . .
C1 C2 C3 118.6(8) . .
C2 C3 C4 118.6(8) . .
C5 C4 C3 120.7(8) . .
C4 C5 N1 119.8(7) . .
C4 C5 C6 127.2(7) . .
N1 C5 C6 113.0(6) . .
C7 C6 C11 121.5(7) . .
C7 C6 C5 117.0(6) . .
C11 C6 C5 121.5(6) . .
C8 C7 C6 117.6(7) . .
C8 C7 Rh1 127.2(6) . .
C6 C7 Rh1 115.0(5) . .
C7 C8 C9 120.6(7) . .
C10 C9 C8 122.1(7) . .
C10 C9 C12 117.0(7) . .
C8 C9 C12 120.8(7) . .
C9 C10 C11 118.3(7) . .
C9 C10 Rh2 112.5(5) . .
C11 C10 Rh2 129.0(5) . .
C10 C11 C6 119.8(7) . .
O2 C12 O1 122.6(8) . .
O2 C12 C9 122.0(8) . .
O1 C12 C9 115.4(7) . .
N2 C13 C14 122.2(7) . .
C13 C14 N3 121.2(7) . .
N3 C15 C16 121.6(7) . .
N2 C16 C15 120.9(7) . .
C21 C17 C18 107.1(8) . .
C21 C17 C22 127.6(9) . .
C18 C17 C22 125.2(9) . .
C21 C17 Rh1 70.2(5) . .
C18 C17 Rh1 70.2(5) . .
C22 C17 Rh1 126.8(6) . .
C17 C18 C19 107.6(8) . .
C17 C18 C23 126.9(10) . .
C19 C18 C23 124.7(10) . .
C17 C18 Rh1 71.2(5) . .
C19 C18 Rh1 73.9(5) . .
C23 C18 Rh1 128.5(7) . .
C20 C19 C18 107.8(8) . .
C20 C19 C24 126.5(10) . .
C18 C19 C24 125.6(10) . .
C20 C19 Rh1 72.2(5) . .
C18 C19 Rh1 67.8(5) . .
C24 C19 Rh1 125.4(7) . .
C19 C20 C21 108.7(8) . .
C19 C20 C25 125.5(9) . .
C21 C20 C25 125.6(8) . .
C19 C20 Rh1 71.6(5) . .
C21 C20 Rh1 67.7(4) . .
C25 C20 Rh1 129.9(6) . .
C20 C21 C17 108.5(8) . .
C20 C21 C26 124.4(8) . .
C17 C21 C26 126.6(8) . .
C20 C21 Rh1 74.8(4) . .
C17 C21 Rh1 71.4(4) . .
C26 C21 Rh1 126.2(6) . .
C31 C27 C28 107.1(8) . .
C31 C27 C32 128.5(9) . .
C28 C27 C32 123.9(8) . .
C31 C27 Rh2 70.2(5) . .
C28 C27 Rh2 73.4(5) . .
C32 C27 Rh2 127.8(6) . .
C29 C28 C27 108.5(8) . .
C29 C28 C33 127.0(9) . .
C27 C28 C33 124.5(9) . .
C29 C28 Rh2 71.9(5) . .
C27 C28 Rh2 67.4(4) . .
C33 C28 Rh2 125.7(6) . .
C28 C29 C34 127.8(9) . .
C28 C29 C30 106.8(8) . .
C34 C29 C30 125.4(10) . .
C28 C29 Rh2 71.9(5) . .
C34 C29 Rh2 124.1(7) . .
C30 C29 Rh2 67.0(4) . .
C31 C30 C29 109.6(8) . .
C31 C30 C35 126.9(10) . .
C29 C30 C35 123.3(10) . .
C31 C30 Rh2 71.2(5) . .
C29 C30 Rh2 74.1(5) . .
C35 C30 Rh2 124.6(7) . .
C30 C31 C27 107.9(8) . .
C30 C31 C36 128.0(9) . .
C27 C31 C36 123.9(9) . .
C30 C31 Rh2 70.8(5) . .
C27 C31 Rh2 71.0(5) . .
C36 C31 Rh2 127.2(6) . .
F2 C37 F1 112.4(16) . .
F2 C37 F3 106.8(17) . .
F1 C37 F3 102.0(13) . .
F2 C37 S1 112.4(11) . .
F1 C37 S1 112.1(12) . .
F3 C37 S1 110.5(11) . .
F6 C38 F4 109(2) . .
F6 C38 F5 106(2) . .
F4 C38 F5 110(2) . .
F6 C38 S2 111.9(17) . .
F4 C38 S2 111.8(16) . .
F5 C38 S2 107.2(17) . .
F7 C39 F8 109.0(19) . .
F7 C39 F9 106.8(14) . .
F8 C39 F9 99.5(16) . .
F7 C39 S3 109.1(12) . .
F8 C39 S3 117.3(14) . .
F9 C39 S3 114.3(13) . .
N4 C40 Cl1 114.3(9) . .
N4 C41 C42 118.8(10) . .
N4 C43 C44 116.6(12) . .
N4 C45 C46 116.0(11) . .
N5 C47 C48 110.9(12) . .
N5 C49 C50 116.7(13) . .
N5 C51 C52 121.0(18) . .
Cl2 C53 Cl3 121.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C7 2.048(7) .
Rh1 N2 2.102(6) .
Rh1 N1 2.104(6) .
Rh1 C21 2.156(7) .
Rh1 C18 2.159(8) .
Rh1 C17 2.172(8) .
Rh1 C19 2.241(8) .
Rh1 C20 2.248(7) .
Rh2 C10 2.054(7) .
Rh2 N3 2.103(6) 3_567
Rh2 O1 2.113(6) .
Rh2 C30 2.142(8) .
Rh2 C31 2.146(8) .
Rh2 C27 2.156(8) .
Rh2 C29 2.238(8) .
Rh2 C28 2.238(8) .
Cl1 C40 1.736(15) .
N1 C1 1.336(10) .
N1 C5 1.378(9) .
N2 C13 1.334(10) .
N2 C16 1.345(10) .
N3 C15 1.327(10) .
N3 C14 1.354(9) .
N3 Rh2 2.103(6) 3_567
N4 C43 1.481(14) .
N4 C41 1.491(13) .
N4 C45 1.537(14) .
N4 C40 1.541(16) .
N5 C49 1.426(17) .
N5 C51 1.436(17) .
N5 C47 1.474(18) .
O1 C12 1.277(10) .
O2 C12 1.233(9) .
O3 S1 1.396(8) .
O4 S1 1.439(11) .
O5 S1 1.404(9) .
O6 S2 1.429(8) .
O7 S2 1.382(9) .
O8 S2 1.415(9) .
O9 S3 1.459(12) .
O10 S3 1.267(12) .
O11 S3 1.386(12) .
S1 C37 1.790(16) .
S2 C38 1.76(2) .
S3 C39 1.822(14) .
F1 C37 1.292(14) .
F2 C37 1.287(15) .
F3 C37 1.317(14) .
F4 C38 1.33(2) .
F5 C38 1.38(3) .
F6 C38 1.28(2) .
F7 C39 1.274(15) .
F8 C39 1.286(15) .
F9 C39 1.335(14) .
C1 C2 1.377(11) .
C2 C3 1.382(12) .
C3 C4 1.393(11) .
C4 C5 1.377(11) .
C5 C6 1.465(10) .
C6 C7 1.392(10) .
C6 C11 1.417(10) .
C7 C8 1.387(11) .
C8 C9 1.396(11) .
C9 C10 1.375(10) .
C9 C12 1.497(11) .
C10 C11 1.386(10) .
C13 C14 1.354(11) .
C15 C16 1.382(11) .
C17 C21 1.421(13) .
C17 C18 1.429(13) .
C17 C22 1.493(13) .
C18 C19 1.445(14) .
C18 C23 1.521(14) .
C19 C20 1.396(13) .
C19 C24 1.501(13) .
C20 C21 1.420(11) .
C20 C25 1.501(13) .
C21 C26 1.488(12) .
C27 C31 1.426(12) .
C27 C28 1.476(12) .
C27 C32 1.503(13) .
C28 C29 1.391(13) .
C28 C33 1.496(13) .
C29 C34 1.464(13) .
C29 C30 1.464(13) .
C30 C31 1.397(13) .
C30 C35 1.500(14) .
C31 C36 1.498(12) .
C41 C42 1.497(15) .
C43 C44 1.493(19) .
C45 C46 1.544(18) .
C47 C48 1.54(2) .
C49 C50 1.52(2) .
C51 C52 1.479(10) .
C53 Cl2 1.784(17) .
C53 Cl3 1.819(16) .
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
N5 H5 O2 1.00 1.68 2.675(11) 171.2
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
C5 N1 C1 C2 -0.2(11) .
Rh1 N1 C1 C2 173.5(6) .
N1 C1 C2 C3 -1.2(13) .
C1 C2 C3 C4 1.4(13) .
C2 C3 C4 C5 -0.3(14) .
C3 C4 C5 N1 -1.2(12) .
C3 C4 C5 C6 179.3(8) .
C1 N1 C5 C4 1.4(10) .
Rh1 N1 C5 C4 -172.9(6) .
C1 N1 C5 C6 -179.0(6) .
Rh1 N1 C5 C6 6.7(8) .
C4 C5 C6 C7 176.8(7) .
N1 C5 C6 C7 -2.7(9) .
C4 C5 C6 C11 -4.3(12) .
N1 C5 C6 C11 176.1(6) .
C11 C6 C7 C8 2.9(10) .
C5 C6 C7 C8 -178.3(6) .
C11 C6 C7 Rh1 178.5(5) .
C5 C6 C7 Rh1 -2.7(8) .
C6 C7 C8 C9 -2.0(11) .
Rh1 C7 C8 C9 -176.9(5) .
C7 C8 C9 C10 -0.1(12) .
C7 C8 C9 C12 176.5(7) .
C8 C9 C10 C11 1.2(11) .
C12 C9 C10 C11 -175.5(7) .
C8 C9 C10 Rh2 176.7(6) .
C12 C9 C10 Rh2 0.0(9) .
C9 C10 C11 C6 -0.3(11) .
Rh2 C10 C11 C6 -175.0(5) .
C7 C6 C11 C10 -1.8(11) .
C5 C6 C11 C10 179.4(6) .
Rh2 O1 C12 O2 173.7(7) .
Rh2 O1 C12 C9 -6.1(9) .
C10 C9 C12 O2 -175.6(8) .
C8 C9 C12 O2 7.6(12) .
C10 C9 C12 O1 4.2(11) .
C8 C9 C12 O1 -172.6(7) .
C16 N2 C13 C14 1.2(11) .
Rh1 N2 C13 C14 171.8(6) .
N2 C13 C14 N3 -1.4(13) .
C15 N3 C14 C13 0.5(11) .
Rh2 N3 C14 C13 -175.5(6) 3_567
C14 N3 C15 C16 0.5(11) .
Rh2 N3 C15 C16 176.2(6) 3_567
C13 N2 C16 C15 -0.3(11) .
Rh1 N2 C16 C15 -170.6(6) .
N3 C15 C16 N2 -0.6(12) .
C21 C17 C18 C19 4.6(9) .
C22 C17 C18 C19 -172.8(8) .
Rh1 C17 C18 C19 65.5(6) .
C21 C17 C18 C23 174.5(9) .
C22 C17 C18 C23 -2.8(14) .
Rh1 C17 C18 C23 -124.6(9) .
C21 C17 C18 Rh1 -60.9(5) .
C22 C17 C18 Rh1 121.8(8) .
C17 C18 C19 C20 -2.3(9) .
C23 C18 C19 C20 -172.5(8) .
Rh1 C18 C19 C20 61.4(6) .
C17 C18 C19 C24 177.8(9) .
C23 C18 C19 C24 7.6(14) .
Rh1 C18 C19 C24 -118.5(9) .
C17 C18 C19 Rh1 -63.7(6) .
C23 C18 C19 Rh1 126.1(9) .
C18 C19 C20 C21 -0.9(9) .
C24 C19 C20 C21 178.9(8) .
Rh1 C19 C20 C21 57.7(5) .
C18 C19 C20 C25 175.0(8) .
C24 C19 C20 C25 -5.1(14) .
Rh1 C19 C20 C25 -126.3(8) .
C18 C19 C20 Rh1 -58.6(6) .
C24 C19 C20 Rh1 121.3(9) .
C19 C20 C21 C17 3.9(9) .
C25 C20 C21 C17 -172.1(8) .
Rh1 C20 C21 C17 64.0(5) .
C19 C20 C21 C26 176.1(8) .
C25 C20 C21 C26 0.2(13) .
Rh1 C20 C21 C26 -123.8(8) .
C19 C20 C21 Rh1 -60.1(6) .
C25 C20 C21 Rh1 123.9(8) .
C18 C17 C21 C20 -5.2(9) .
C22 C17 C21 C20 172.1(8) .
Rh1 C17 C21 C20 -66.1(5) .
C18 C17 C21 C26 -177.3(8) .
C22 C17 C21 C26 0.0(14) .
Rh1 C17 C21 C26 121.8(8) .
C18 C17 C21 Rh1 60.9(6) .
C22 C17 C21 Rh1 -121.8(9) .
C31 C27 C28 C29 -2.2(9) .
C32 C27 C28 C29 -174.9(8) .
Rh2 C27 C28 C29 60.4(6) .
C31 C27 C28 C33 178.7(8) .
C32 C27 C28 C33 5.9(13) .
Rh2 C27 C28 C33 -118.8(8) .
C31 C27 C28 Rh2 -62.5(5) .
C32 C27 C28 Rh2 124.7(8) .
C27 C28 C29 C34 -177.2(9) .
C33 C28 C29 C34 1.9(15) .
Rh2 C28 C29 C34 -119.6(10) .
C27 C28 C29 C30 0.5(9) .
C33 C28 C29 C30 179.6(8) .
Rh2 C28 C29 C30 58.1(6) .
C27 C28 C29 Rh2 -57.6(5) .
C33 C28 C29 Rh2 121.5(9) .
C28 C29 C30 C31 1.4(10) .
C34 C29 C30 C31 179.2(9) .
Rh2 C29 C30 C31 62.7(6) .
C28 C29 C30 C35 177.5(9) .
C34 C29 C30 C35 -4.7(14) .
Rh2 C29 C30 C35 -121.2(9) .
C28 C29 C30 Rh2 -61.3(6) .
C34 C29 C30 Rh2 116.5(9) .
C29 C30 C31 C27 -2.8(9) .
C35 C30 C31 C27 -178.7(9) .
Rh2 C30 C31 C27 61.7(5) .
C29 C30 C31 C36 172.7(8) .
C35 C30 C31 C36 -3.2(15) .
Rh2 C30 C31 C36 -122.8(9) .
C29 C30 C31 Rh2 -64.5(6) .
C35 C30 C31 Rh2 119.6(10) .
C28 C27 C31 C30 3.0(9) .
C32 C27 C31 C30 175.3(8) .
Rh2 C27 C31 C30 -61.6(6) .
C28 C27 C31 C36 -172.7(7) .
C32 C27 C31 C36 -0.4(14) .
Rh2 C27 C31 C36 122.7(8) .
C28 C27 C31 Rh2 64.6(5) .
C32 C27 C31 Rh2 -123.1(9) .
O3 S1 C37 F2 63.1(14) .
O5 S1 C37 F2 -59.1(14) .
O4 S1 C37 F2 -179.1(13) .
O3 S1 C37 F1 -64.7(13) .
O5 S1 C37 F1 173.1(12) .
O4 S1 C37 F1 53.1(13) .
O3 S1 C37 F3 -177.8(12) .
O5 S1 C37 F3 60.0(14) .
O4 S1 C37 F3 -59.9(13) .
O7 S2 C38 F6 65(2) .
O8 S2 C38 F6 -178.4(18) .
O6 S2 C38 F6 -57(2) .
O7 S2 C38 F4 -58(2) .
O8 S2 C38 F4 58(2) .
O6 S2 C38 F4 179.9(16) .
O7 S2 C38 F5 -179.2(14) .
O8 S2 C38 F5 -62.5(16) .
O6 S2 C38 F5 59.0(16) .
O10 S3 C39 F7 61.4(16) .
O11 S3 C39 F7 -172.2(15) .
O9 S3 C39 F7 -66.9(16) .
O10 S3 C39 F8 -174.0(18) .
O11 S3 C39 F8 -48(2) .
O9 S3 C39 F8 58(2) .
O10 S3 C39 F9 -58.1(18) .
O11 S3 C39 F9 68.4(17) .
O9 S3 C39 F9 173.7(16) .
C43 N4 C40 Cl1 -172.4(10) .
C41 N4 C40 Cl1 -52.8(14) .
C45 N4 C40 Cl1 66.0(14) .
C43 N4 C41 C42 61.7(14) .
C45 N4 C41 C42 -176.0(11) .
C40 N4 C41 C42 -56.2(14) .
C41 N4 C43 C44 173.3(13) .
C45 N4 C43 C44 53.5(18) .
C40 N4 C43 C44 -66.6(17) .
C43 N4 C45 C46 59.0(15) .
C41 N4 C45 C46 -62.0(14) .
C40 N4 C45 C46 177.6(12) .
C49 N5 C47 C48 -67.5(15) .
C51 N5 C47 C48 170.5(13) .
C51 N5 C49 C50 -66.1(17) .
C47 N5 C49 C50 166.5(13) .
C49 N5 C51 C52 -169(2) .
C47 N5 C51 C52 -42(3) .
