#------------------------------------------------------------------------------
#$Date: 2016-04-05 22:07:06 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181772 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055280.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_7055280
loop_
_publ_author_name
'Yu, Wei-Bin'
'He, Qing-Ya'
'Shi, Hua-Tian'
'Wei, Xianwen'
_publ_section_title
;
 Heterogeneous catalysis of water oxidation supported by a novel
 metallamacrocycle
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2354
_journal_paper_doi               10.1039/C5NJ02931G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C104 H100 F12 N12 O16 Rh4 S4'
_chemical_formula_weight         2541.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.611(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.940(4)
_cell_length_b                   24.403(6)
_cell_length_c                   15.917(4)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.33
_cell_volume                     5466(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33536
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.645
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12591
_refine_ls_number_restraints     709
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0720
_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)+(0.1000P)²+0.2555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7412
_reflns_number_total             12591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02931g2.cif
_cod_data_source_block           P21N
_cod_depositor_comments
'Adding full bibliography for 7055279--7055280.cif.'
_cod_original_cell_volume        5467(2)
_cod_database_code               7055280
_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   0.851
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Rh1 Rh 0.25549(4) 0.12632(2) 0.72764(3) 0.03630(15) Uani 1 1 d . U
Rh2 Rh 0.24130(3) -0.06629(2) 0.48882(3) 0.03519(15) Uani 1 1 d . U
S1S S 0.5341(3) 0.73524(19) 0.5536(3) 0.1344(14) Uani 1 1 d . U
S2S S 0.65339(19) 0.94274(11) 0.83065(18) 0.0765(7) Uani 1 1 d . U
N1 N 0.0646(4) -0.0747(2) 0.5424(3) 0.0347(11) Uani 1 1 d . U
N2 N 0.0986(4) -0.05850(19) 0.4821(3) 0.0340(11) Uani 1 1 d . U
N3 N 0.2193(4) 0.1460(2) 0.5930(3) 0.0355(11) Uani 1 1 d . U
N4 N 0.1890(4) 0.1931(2) 0.5579(4) 0.0378(12) Uani 1 1 d . U
N5 N 0.2562(4) 0.0221(2) 0.4775(3) 0.0364(11) Uani 1 1 d . U
N6 N 0.1330(4) 0.0714(2) 0.6996(4) 0.0396(11) Uani 1 1 d . U
O1 O 0.2660(3) -0.04933(18) 0.6240(3) 0.0411(10) Uani 1 1 d . U
O2 O 0.1485(3) 0.18147(19) 0.7263(3) 0.0481(11) Uani 1 1 d . U
O3 O 0.5844(11) 0.7419(5) 0.5011(8) 0.202(5) Uani 1 1 d . U
O4 O 0.5608(10) 0.7532(5) 0.6395(8) 0.204(5) Uani 1 1 d . U
O5 O 0.4380(13) 0.7511(8) 0.5087(13) 0.331(10) Uani 1 1 d . U
O6 O 0.6283(5) 0.9680(3) 0.7451(4) 0.0849(19) Uani 1 1 d . U
O7 O 0.6677(8) 0.8853(3) 0.8311(8) 0.164(4) Uani 1 1 d . U
O8 O 0.5989(6) 0.9573(5) 0.8843(5) 0.137(3) Uani 1 1 d . U
F1 F 0.4731(12) 0.6503(7) 0.6156(8) 0.282(7) Uani 1 1 d . U
F2 F 0.5976(13) 0.6418(6) 0.5895(12) 0.279(6) Uani 1 1 d . U
F3 F 0.4773(10) 0.6416(4) 0.4893(7) 0.218(5) Uani 1 1 d . U
F4 F 0.8077(6) 0.9455(4) 0.9708(6) 0.176(4) Uani 1 1 d . U
F5 F 0.8285(6) 0.9591(5) 0.8469(7) 0.205(4) Uani 1 1 d . U
C1 C 0.3597(6) -0.1220(3) 0.5231(6) 0.0599(18) Uani 1 1 d . U
C2 C 0.3596(5) -0.0935(3) 0.4474(6) 0.0523(16) Uani 1 1 d . U
C3 C 0.2730(6) -0.1033(3) 0.3769(5) 0.0505(16) Uani 1 1 d . U
C4 C 0.2189(6) -0.1409(3) 0.4097(6) 0.0572(17) Uani 1 1 d . U
C5 C 0.2715(6) -0.1519(3) 0.5000(6) 0.0565(17) Uani 1 1 d . U
C6 C 0.4399(7) -0.1205(4) 0.6152(7) 0.094(3) Uani 1 1 d . U
H6A H 0.4778 -0.1531 0.6225 0.141 Uiso 1 1 calc R U
H6B H 0.4123 -0.1187 0.6616 0.141 Uiso 1 1 calc R U
H6C H 0.4791 -0.0889 0.6184 0.141 Uiso 1 1 calc R U
C7 C 0.4421(6) -0.0599(4) 0.4411(9) 0.095(4) Uani 1 1 d . U
H7A H 0.4527 -0.0294 0.4813 0.143 Uiso 1 1 calc R U
H7B H 0.4278 -0.0467 0.3812 0.143 Uiso 1 1 calc R U
H7C H 0.4981 -0.0823 0.4568 0.143 Uiso 1 1 calc R U
C8 C 0.2502(8) -0.0848(4) 0.2829(5) 0.082(3) Uani 1 1 d . U
H8A H 0.2822 -0.0508 0.2818 0.123 Uiso 1 1 calc R U
H8B H 0.1829 -0.0796 0.2565 0.123 Uiso 1 1 calc R U
H8C H 0.2710 -0.1120 0.2499 0.123 Uiso 1 1 calc R U
C9 C 0.1261(6) -0.1647(4) 0.3564(8) 0.094(3) Uani 1 1 d . U
H9A H 0.0949 -0.1409 0.3073 0.140 Uiso 1 1 calc R U
H9B H 0.0872 -0.1688 0.3934 0.140 Uiso 1 1 calc R U
H9C H 0.1359 -0.2000 0.3342 0.140 Uiso 1 1 calc R U
C10 C 0.2472(8) -0.1917(4) 0.5592(7) 0.096(3) Uani 1 1 d . U
H10A H 0.2730 -0.2269 0.5533 0.144 Uiso 1 1 calc R U
H10B H 0.1794 -0.1943 0.5428 0.144 Uiso 1 1 calc R U
H10C H 0.2736 -0.1795 0.6199 0.144 Uiso 1 1 calc R U
C11 C 0.3944(5) 0.0883(3) 0.7694(5) 0.0465(15) Uani 1 1 d . U
C12 C 0.3586(5) 0.0842(3) 0.8436(5) 0.0442(14) Uani 1 1 d . U
C13 C 0.3406(5) 0.1383(3) 0.8661(5) 0.0482(15) Uani 1 1 d . U
C14 C 0.3688(5) 0.1760(3) 0.8111(5) 0.0472(15) Uani 1 1 d . U
C15 C 0.4052(5) 0.1454(3) 0.7538(5) 0.0444(14) Uani 1 1 d . U
C16 C 0.4322(5) 0.0417(3) 0.7298(6) 0.059(2) Uani 1 1 d . U
H16A H 0.4186 0.0482 0.6672 0.089 Uiso 1 1 calc R U
H16B H 0.4024 0.0082 0.7378 0.089 Uiso 1 1 calc R U
H16C H 0.4996 0.0389 0.7588 0.089 Uiso 1 1 calc R U
C17 C 0.3529(6) 0.0327(3) 0.8906(5) 0.0562(19) Uani 1 1 d . U
H17A H 0.4159 0.0191 0.9207 0.084 Uiso 1 1 calc R U
H17B H 0.3175 0.0060 0.8481 0.084 Uiso 1 1 calc R U
H17C H 0.3217 0.0396 0.9333 0.084 Uiso 1 1 calc R U
C18 C 0.3002(6) 0.1537(3) 0.9376(5) 0.063(2) Uani 1 1 d . U
H18A H 0.3472 0.1732 0.9843 0.095 Uiso 1 1 calc R U
H18B H 0.2820 0.1212 0.9616 0.095 Uiso 1 1 calc R U
H18C H 0.2455 0.1767 0.9125 0.095 Uiso 1 1 calc R U
C19 C 0.3664(7) 0.2373(3) 0.8148(7) 0.073(3) Uani 1 1 d . U
H19A H 0.3070 0.2490 0.8197 0.109 Uiso 1 1 calc R U
H19B H 0.3731 0.2522 0.7614 0.109 Uiso 1 1 calc R U
H19C H 0.4176 0.2500 0.8657 0.109 Uiso 1 1 calc R U
C20 C 0.4475(6) 0.1682(4) 0.6885(6) 0.065(2) Uani 1 1 d . U
H20A H 0.4269 0.2054 0.6747 0.098 Uiso 1 1 calc R U
H20B H 0.4272 0.1467 0.6349 0.098 Uiso 1 1 calc R U
H20C H 0.5155 0.1672 0.7138 0.098 Uiso 1 1 calc R U
C21 C 0.2168(5) -0.0742(2) 0.6651(4) 0.0379(13) Uani 1 1 d . U
C22 C 0.2649(5) -0.0871(3) 0.7570(5) 0.0438(15) Uani 1 1 d . U
H22 H 0.3290 -0.0787 0.7831 0.053 Uiso 1 1 calc R U
C23 C 0.2179(5) -0.1113(3) 0.8061(4) 0.0458(15) Uani 1 1 d . U
H23 H 0.2508 -0.1187 0.8659 0.055 Uiso 1 1 calc R U
C24 C 0.1209(5) -0.1260(3) 0.7705(5) 0.0468(15) Uani 1 1 d . U
C25 C 0.0760(6) -0.1536(3) 0.8239(5) 0.0602(19) Uani 1 1 d . U
H25 H 0.1089 -0.1600 0.8840 0.072 Uiso 1 1 calc R U
C26 C -0.0156(6) -0.1707(3) 0.7867(6) 0.068(2) Uani 1 1 d . U
H26 H -0.0454 -0.1880 0.8222 0.081 Uiso 1 1 calc R U
C27 C -0.0652(6) -0.1628(4) 0.6968(6) 0.066(2) Uani 1 1 d . U
H27 H -0.1259 -0.1771 0.6710 0.079 Uiso 1 1 calc R U
C28 C -0.0225(5) -0.1331(3) 0.6455(5) 0.058(2) Uani 1 1 d . U
H28 H -0.0576 -0.1250 0.5865 0.070 Uiso 1 1 calc R U
C29 C 0.0710(5) -0.1151(3) 0.6806(4) 0.0418(14) Uani 1 1 d . U
C30 C 0.1200(5) -0.0878(3) 0.6265(4) 0.0378(13) Uani 1 1 d . U
C31 C 0.1248(4) 0.2231(3) 0.6747(5) 0.0414(14) Uani 1 1 d . U
C32 C 0.1519(5) 0.2314(3) 0.5973(4) 0.0395(14) Uani 1 1 d . U
C33 C 0.1271(5) 0.2829(3) 0.5486(5) 0.0445(15) Uani 1 1 d . U
C34 C 0.1613(6) 0.2969(3) 0.4795(5) 0.0571(19) Uani 1 1 d . U
H34 H 0.1977 0.2718 0.4609 0.069 Uiso 1 1 calc R U
C35 C 0.1412(6) 0.3481(3) 0.4385(6) 0.062(2) Uani 1 1 d . U
H35 H 0.1641 0.3565 0.3925 0.074 Uiso 1 1 calc R U
C36 C 0.0886(6) 0.3862(3) 0.4647(6) 0.066(2) Uani 1 1 d . U
H36 H 0.0765 0.4202 0.4370 0.080 Uiso 1 1 calc R U
C37 C 0.0539(5) 0.3739(3) 0.5322(5) 0.0531(17) Uani 1 1 d . U
H37 H 0.0179 0.3997 0.5497 0.064 Uiso 1 1 calc R U
C38 C 0.0721(5) 0.3227(3) 0.5749(5) 0.0475(15) Uani 1 1 d . U
C39 C 0.0402(5) 0.3097(3) 0.6484(5) 0.0527(17) Uani 1 1 d . U
H39 H 0.0002 0.3342 0.6632 0.063 Uiso 1 1 calc R U
C40 C 0.0660(5) 0.2637(3) 0.6966(5) 0.0484(16) Uani 1 1 d . U
H40 H 0.0456 0.2578 0.7450 0.058 Uiso 1 1 calc R U
C41 C 0.2389(4) 0.0567(2) 0.5362(4) 0.0342(13) Uani 1 1 d . U
H41 H 0.2196 0.0419 0.5812 0.041 Uiso 1 1 calc R U
C42 C 0.2482(4) 0.1119(3) 0.5334(4) 0.0370(13) Uani 1 1 d . U
C43 C 0.2814(5) 0.1345(3) 0.4676(5) 0.0419(15) Uani 1 1 d . U
H43 H 0.2900 0.1721 0.4642 0.050 Uiso 1 1 calc R U
C44 C 0.3005(5) 0.0992(3) 0.4093(5) 0.0442(16) Uani 1 1 d . U
H44 H 0.3244 0.1126 0.3663 0.053 Uiso 1 1 calc R U
C45 C 0.2847(5) 0.0445(3) 0.4137(5) 0.0424(15) Uani 1 1 d . U
H45 H 0.2942 0.0216 0.3707 0.051 Uiso 1 1 calc R U
C51 C 0.0638(4) 0.0750(2) 0.6209(4) 0.0366(13) Uani 1 1 d . U
H51 H 0.0752 0.0953 0.5761 0.044 Uiso 1 1 calc R U
C52 C -0.0245(4) 0.0502(2) 0.6020(4) 0.0355(13) Uani 1 1 d . U
C53 C -0.0403(5) 0.0187(3) 0.6684(4) 0.0493(17) Uani 1 1 d . U
H53 H -0.0980 0.0009 0.6586 0.059 Uiso 1 1 calc R U
C54 C 0.0317(6) 0.0145(4) 0.7487(5) 0.062(2) Uani 1 1 d . U
H54 H 0.0234 -0.0064 0.7944 0.074 Uiso 1 1 calc R U
C55 C 0.1155(5) 0.0411(3) 0.7615(5) 0.0516(17) Uani 1 1 d . U
H55 H 0.1630 0.0378 0.8168 0.062 Uiso 1 1 calc R U
C1S C 0.5154(15) 0.6669(9) 0.5642(13) 0.154(4) Uani 1 1 d . U
C2S C 0.7670(10) 0.9646(7) 0.8878(9) 0.125(4) Uani 1 1 d . U
F6 F 0.7664(9) 1.0221(4) 0.9013(6) 0.195(4) Uani 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Rh1 O2 84.70(19) . .
N3 Rh1 C14 112.7(2) . .
O2 Rh1 C14 94.8(2) . .
N3 Rh1 C13 151.4(2) . .
O2 Rh1 C13 96.3(2) . .
C14 Rh1 C13 38.7(3) . .
N3 Rh1 C11 107.8(2) . .
O2 Rh1 C11 158.9(2) . .
C14 Rh1 C11 64.9(3) . .
C13 Rh1 C11 64.5(3) . .
N3 Rh1 C15 92.4(2) . .
O2 Rh1 C15 126.7(2) . .
C14 Rh1 C15 38.3(2) . .
C13 Rh1 C15 64.1(3) . .
C11 Rh1 C15 38.5(3) . .
N3 Rh1 N6 91.2(2) . .
O2 Rh1 N6 78.91(19) . .
C14 Rh1 N6 154.8(2) . .
C13 Rh1 N6 117.1(2) . .
C11 Rh1 N6 116.7(2) . .
C15 Rh1 N6 154.4(2) . .
N3 Rh1 C12 146.1(2) . .
O2 Rh1 C12 128.6(2) . .
C14 Rh1 C12 64.1(3) . .
C13 Rh1 C12 37.7(2) . .
C11 Rh1 C12 38.7(3) . .
C15 Rh1 C12 63.9(3) . .
N6 Rh1 C12 100.7(2) . .
O1 Rh2 N2 82.00(18) . .
O1 Rh2 C5 98.5(3) . .
N2 Rh2 C5 106.0(2) . .
O1 Rh2 C1 91.0(3) . .
N2 Rh2 C1 143.3(3) . .
C5 Rh2 C1 39.3(3) . .
O1 Rh2 C4 134.3(3) . .
N2 Rh2 C4 95.2(2) . .
C5 Rh2 C4 38.3(3) . .
C1 Rh2 C4 64.6(3) . .
O1 Rh2 N5 84.38(18) . .
N2 Rh2 N5 92.08(18) . .
C5 Rh2 N5 161.9(3) . .
C1 Rh2 N5 123.2(3) . .
C4 Rh2 N5 141.2(3) . .
O1 Rh2 C2 119.2(3) . .
N2 Rh2 C2 156.7(3) . .
C5 Rh2 C2 63.8(3) . .
C1 Rh2 C2 37.4(3) . .
C4 Rh2 C2 63.5(3) . .
N5 Rh2 C2 99.2(2) . .
O1 Rh2 C3 154.9(2) . .
N2 Rh2 C3 119.2(3) . .
C5 Rh2 C3 64.3(3) . .
C1 Rh2 C3 63.9(3) . .
C4 Rh2 C3 38.3(3) . .
N5 Rh2 C3 106.6(2) . .
C2 Rh2 C3 37.9(3) . .
O3 S1S O4 124.3(9) . .
O3 S1S O5 110.1(13) . .
O4 S1S O5 108.8(10) . .
O3 S1S C1S 109.4(8) . .
O4 S1S C1S 102.6(9) . .
O5 S1S C1S 98.2(13) . .
O8 S2S O7 111.3(7) . .
O8 S2S O6 116.7(5) . .
O7 S2S O6 115.1(6) . .
O8 S2S C2S 105.6(7) . .
O7 S2S C2S 100.6(8) . .
O6 S2S C2S 105.6(5) . .
N2 N1 C30 123.1(5) . .
N1 N2 C52 111.4(5) . 3_556
N1 N2 Rh2 125.4(4) . .
C52 N2 Rh2 120.7(4) 3_556 .
N4 N3 C42 111.8(5) . .
N4 N3 Rh1 125.6(4) . .
C42 N3 Rh1 121.0(4) . .
N3 N4 C32 123.8(5) . .
C45 N5 C41 117.0(5) . .
C45 N5 Rh2 122.1(4) . .
C41 N5 Rh2 120.9(4) . .
C55 N6 C51 116.8(6) . .
C55 N6 Rh1 123.3(5) . .
C51 N6 Rh1 118.8(4) . .
C21 O1 Rh2 119.5(4) . .
C31 O2 Rh1 124.4(4) . .
C2 C1 C5 107.3(8) . .
C2 C1 C6 125.6(8) . .
C5 C1 C6 127.0(8) . .
C2 C1 Rh2 72.7(4) . .
C5 C1 Rh2 69.6(4) . .
C6 C1 Rh2 122.2(6) . .
C1 C2 C3 109.6(7) . .
C1 C2 C7 124.4(9) . .
C3 C2 C7 125.9(8) . .
C1 C2 Rh2 69.9(4) . .
C3 C2 Rh2 71.1(4) . .
C7 C2 Rh2 128.0(5) . .
C2 C3 C4 107.2(7) . .
C2 C3 C8 125.7(7) . .
C4 C3 C8 126.4(8) . .
C2 C3 Rh2 71.1(4) . .
C4 C3 Rh2 70.4(4) . .
C8 C3 Rh2 130.9(5) . .
C5 C4 C3 107.6(7) . .
C5 C4 C9 127.0(8) . .
C3 C4 C9 125.4(9) . .
C5 C4 Rh2 69.2(4) . .
C3 C4 Rh2 71.3(4) . .
C9 C4 Rh2 126.4(5) . .
C4 C5 C1 108.1(7) . .
C4 C5 C10 126.9(9) . .
C1 C5 C10 124.6(9) . .
C4 C5 Rh2 72.5(4) . .
C1 C5 Rh2 71.0(4) . .
C10 C5 Rh2 127.2(5) . .
C15 C11 C12 107.5(6) . .
C15 C11 C16 125.7(7) . .
C12 C11 C16 125.6(7) . .
C15 C11 Rh1 71.5(4) . .
C12 C11 Rh1 72.7(4) . .
C16 C11 Rh1 130.8(5) . .
C13 C12 C11 107.1(6) . .
C13 C12 C17 128.0(7) . .
C11 C12 C17 124.6(6) . .
C13 C12 Rh1 69.0(4) . .
C11 C12 Rh1 68.6(4) . .
C17 C12 Rh1 132.2(5) . .
C12 C13 C14 109.0(6) . .
C12 C13 C18 125.6(6) . .
C14 C13 C18 125.3(6) . .
C12 C13 Rh1 73.3(4) . .
C14 C13 Rh1 69.9(4) . .
C18 C13 Rh1 123.8(5) . .
C15 C14 C13 108.0(6) . .
C15 C14 C19 124.8(7) . .
C13 C14 C19 127.2(7) . .
C15 C14 Rh1 72.4(4) . .
C13 C14 Rh1 71.4(4) . .
C19 C14 Rh1 124.5(6) . .
C14 C15 C11 108.1(6) . .
C14 C15 C20 126.4(7) . .
C11 C15 C20 125.5(6) . .
C14 C15 Rh1 69.3(4) . .
C11 C15 Rh1 70.0(4) . .
C20 C15 Rh1 126.3(5) . .
O1 C21 C30 124.6(6) . .
O1 C21 C22 116.5(6) . .
C30 C21 C22 118.9(6) . .
C23 C22 C21 120.5(6) . .
C22 C23 C24 122.8(6) . .
C29 C24 C23 118.9(6) . .
C29 C24 C25 120.5(7) . .
C23 C24 C25 120.6(7) . .
C26 C25 C24 119.6(7) . .
C25 C26 C27 121.2(7) . .
C26 C27 C28 119.0(8) . .
C29 C28 C27 121.6(8) . .
C28 C29 C24 118.0(6) . .
C28 C29 C30 122.8(6) . .
C24 C29 C30 119.2(6) . .
N1 C30 C21 125.0(6) . .
N1 C30 C29 115.3(6) . .
C21 C30 C29 119.6(6) . .
O2 C31 C32 124.5(6) . .
O2 C31 C40 116.7(6) . .
C32 C31 C40 118.8(6) . .
N4 C32 C31 125.6(6) . .
N4 C32 C33 114.9(6) . .
C31 C32 C33 119.0(6) . .
C34 C33 C38 117.7(6) . .
C34 C33 C32 122.2(6) . .
C38 C33 C32 119.9(6) . .
C35 C34 C33 120.4(7) . .
C36 C35 C34 121.4(8) . .
C35 C36 C37 119.7(7) . .
C36 C37 C38 120.7(7) . .
C37 C38 C33 120.0(7) . .
C37 C38 C39 121.8(7) . .
C33 C38 C39 118.1(6) . .
C40 C39 C38 122.7(6) . .
C39 C40 C31 121.1(7) . .
N5 C41 C42 123.6(5) . .
C41 C42 C43 118.5(6) . .
C41 C42 N3 119.9(5) . .
C43 C42 N3 121.4(6) . .
C44 C43 C42 117.6(6) . .
C45 C44 C43 120.3(6) . .
N5 C45 C44 122.8(6) . .
N6 C51 C52 123.7(6) . .
C51 C52 C53 117.9(6) . .
C51 C52 N2 121.2(5) . 3_556
C53 C52 N2 120.8(5) . 3_556
C54 C53 C52 118.0(6) . .
C55 C54 C53 119.9(7) . .
N6 C55 C54 123.7(7) . .
F1 C1S F3 106.5(17) . .
F1 C1S F2 106(2) . .
F3 C1S F2 97.9(17) . .
F1 C1S S1S 120.9(16) . .
F3 C1S S1S 114.3(15) . .
F2 C1S S1S 108.6(15) . .
F5 C2S F4 107.2(13) . .
F5 C2S F6 102.7(12) . .
F4 C2S F6 102.7(13) . .
F5 C2S S2S 116.1(12) . .
F4 C2S S2S 117.0(9) . .
F6 C2S S2S 109.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N3 2.084(5) .
Rh1 O2 2.084(4) .
Rh1 C14 2.142(7) .
Rh1 C13 2.163(7) .
Rh1 C11 2.164(7) .
Rh1 C15 2.183(7) .
Rh1 N6 2.190(5) .
Rh1 C12 2.219(7) .
Rh2 O1 2.099(4) .
Rh2 N2 2.107(5) .
Rh2 C5 2.133(7) .
Rh2 C1 2.151(7) .
Rh2 C4 2.175(7) .
Rh2 N5 2.182(5) .
Rh2 C2 2.187(6) .
Rh2 C3 2.187(6) .
S1S O3 1.308(12) .
S1S O4 1.362(11) .
S1S O5 1.426(15) .
S1S C1S 1.71(2) .
S2S O8 1.408(8) .
S2S O7 1.419(9) .
S2S O6 1.426(6) .
S2S C2S 1.720(15) .
N1 N2 1.289(6) .
N1 C30 1.355(8) .
N2 C52 1.437(8) 3_556
N3 N4 1.292(7) .
N3 C42 1.432(7) .
N4 C32 1.344(8) .
N5 C45 1.341(7) .
N5 C41 1.347(7) .
N6 C55 1.327(8) .
N6 C51 1.333(8) .
O1 C21 1.288(7) .
O2 C31 1.280(8) .
F1 C1S 1.257(17) .
F2 C1S 1.31(2) .
F3 C1S 1.293(18) .
F4 C2S 1.339(13) .
F5 C2S 1.298(15) .
C1 C2 1.391(11) .
C1 C5 1.441(11) .
C1 C6 1.551(12) .
C2 C3 1.419(11) .
C2 C7 1.511(11) .
C3 C4 1.432(10) .
C3 C8 1.488(11) .
C4 C5 1.414(11) .
C4 C9 1.480(11) .
C5 C10 1.480(10) .
C11 C15 1.434(10) .
C11 C12 1.454(10) .
C11 C16 1.500(9) .
C12 C13 1.417(9) .
C12 C17 1.479(9) .
C13 C14 1.428(9) .
C13 C18 1.505(10) .
C14 C15 1.421(9) .
C14 C19 1.497(10) .
C15 C20 1.494(10) .
C21 C30 1.407(9) .
C21 C22 1.432(9) .
C22 C23 1.349(9) .
C23 C24 1.414(10) .
C24 C29 1.400(9) .
C24 C25 1.417(9) .
C25 C26 1.360(11) .
C26 C27 1.386(11) .
C27 C28 1.395(10) .
C28 C29 1.391(10) .
C29 C30 1.464(9) .
C31 C32 1.433(9) .
C31 C40 1.443(9) .
C32 C33 1.459(9) .
C33 C34 1.400(10) .
C33 C38 1.422(9) .
C34 C35 1.395(10) .
C35 C36 1.370(12) .
C36 C37 1.373(11) .
C37 C38 1.405(10) .
C38 C39 1.439(10) .
C39 C40 1.341(10) .
C41 C42 1.356(8) .
C42 C43 1.414(8) .
C43 C44 1.364(9) .
C44 C45 1.363(9) .
C51 C52 1.389(8) .
C52 C53 1.390(8) .
C52 N2 1.437(8) 3_556
C53 C54 1.371(10) .
C54 C55 1.362(10) .
C2S F6 1.420(17) .
