#------------------------------------------------------------------------------
#$Date: 2017-11-29 11:03:07 +0200 (Wed, 29 Nov 2017) $
#$Revision: 203772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548309.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_1548309
loop_
_publ_author_name
'Alejo M. Lifschitz'
'Ryan M. Young'
'Jose Mendez-Arroyo'
'Charlotte L. Stern'
'C. Michael McGuirk'
'Michael R. Wasielewski'
'Chad A. Mirkin'
_publ_section_title
;
 An allosteric photoredox catalyst inspired by photosynthetic machinery
;
_journal_name_full               'Nature Communications'
_journal_page_first              6541
_journal_paper_doi               10.1038/ncomms7541
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C154 H142 B2 F12 N8 P4 Rh2 S4 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C156 H142 B2 F18 N8 O6 P4 Rh2 S6 Zn'
_chemical_formula_weight         3175.82
_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
_cell_angle_alpha                107.517(4)
_cell_angle_beta                 110.288(4)
_cell_angle_gamma                96.416(4)
_cell_formula_units_Z            1
_cell_length_a                   15.6349(9)
_cell_length_b                   18.4356(12)
_cell_length_c                   21.7530(15)
_cell_measurement_reflns_used    6139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.756
_cell_measurement_theta_min      3.933
_cell_volume                     5442.2(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.542
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14784
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         50.849
_diffrn_reflns_theta_min         2.590
_diffrn_source                   microsource
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.7269.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_description       plate
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.863
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         10661
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3731
_refine_ls_wR_factor_ref         0.4064
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5820
_reflns_number_total             10661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_original_cell_volume        5442.2(6)
_cod_database_code               1548309
_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_max   0.942
_shelx_estimated_absorpt_t_min   0.699
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66307(9) 0.68833(7) 0.04859(7) 0.0513(5) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.5000 0.5000 0.0780(12) Uani 1 2 d S T P . .
S1 S 0.5020(3) 0.6462(2) -0.0201(2) 0.0531(11) Uani 1 1 d . . . . .
S2 S 0.6342(3) 0.6846(2) 0.1460(2) 0.0552(12) Uani 1 1 d . . . . .
P1 P 0.6783(3) 0.6804(2) -0.0519(2) 0.0477(11) Uani 1 1 d . . . . .
P2 P 0.8156(3) 0.7237(2) 0.1212(2) 0.0537(12) Uani 1 1 d . . . . .
F1 F 0.5378(8) 0.8246(6) 0.0250(6) 0.082(3) Uani 1 1 d . . . . .
F2 F 0.4594(9) 0.9166(6) 0.0993(7) 0.104(4) Uani 1 1 d . . . . .
F3 F 0.2869(8) 0.6969(6) 0.1077(6) 0.082(3) Uani 1 1 d . . . . .
F4 F 0.3651(7) 0.6031(5) 0.0342(5) 0.067(3) Uani 1 1 d . . . . .
F5 F 0.2253(12) 1.0206(9) 0.2506(9) 0.140(5) Uani 1 1 d . . . . .
F6 F 0.1594(11) 0.9049(9) 0.2415(8) 0.127(4) Uani 1 1 d . . . . .
N1 N 0.1956(11) 0.9181(7) 0.1475(8) 0.063(3) Uani 1 1 d . . . . .
N2 N 0.3224(17) 0.9248(15) 0.2584(12) 0.128(6) Uani 1 1 d . . . . .
N3 N 0.4201(11) 0.4622(8) 0.3956(7) 0.062(3) Uani 1 1 d . . . . .
N4 N 0.6059(10) 0.5581(8) 0.4856(7) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.7486(11) 0.6145(8) -0.0798(8) 0.051(4) Uani 1 1 d . . . . .
C2 C 0.7260(14) 0.5390(8) -0.0842(11) 0.073(5) Uani 1 1 d . . . . .
H2 H 0.6775 0.5229 -0.0708 0.088 Uiso 1 1 calc R . . . .
C3 C 0.7715(13) 0.4880(11) -0.1072(11) 0.081(6) Uani 1 1 d . . . . .
H3 H 0.7577 0.4362 -0.1078 0.097 Uiso 1 1 calc R . . . .
C4 C 0.8366(13) 0.5086(10) -0.1296(10) 0.071(5) Uani 1 1 d . . . . .
H4 H 0.8643 0.4694 -0.1492 0.085 Uiso 1 1 calc R . . . .
C5 C 0.8650(13) 0.5824(8) -0.1256(10) 0.068(5) Uani 1 1 d . . . . .
H5 H 0.9153 0.5978 -0.1376 0.081 Uiso 1 1 calc R . . . .
C6 C 0.8158(12) 0.6330(10) -0.1031(9) 0.065(5) Uani 1 1 d . . . . .
H6 H 0.8289 0.6843 -0.1036 0.078 Uiso 1 1 calc R . . . .
C7 C 0.7121(11) 0.7690(9) -0.0678(9) 0.051(3) Uani 1 1 d . . . . .
C8 C 0.7576(14) 0.8411(10) -0.0098(11) 0.070(5) Uani 1 1 d . . . . .
H8 H 0.7722 0.8410 0.0363 0.084 Uiso 1 1 calc R . . . .
C9 C 0.7811(16) 0.9097(11) -0.0173(11) 0.085(6) Uani 1 1 d . . . . .
H9 H 0.8124 0.9568 0.0226 0.102 Uiso 1 1 calc R . . . .
C10 C 0.7571(17) 0.9091(11) -0.0874(11) 0.092(7) Uani 1 1 d . . . . .
H10 H 0.7684 0.9564 -0.0956 0.110 Uiso 1 1 calc R . . . .
C11 C 0.7173(16) 0.8383(10) -0.1423(11) 0.088(6) Uani 1 1 d . . . . .
H11 H 0.7039 0.8373 -0.1887 0.105 Uiso 1 1 calc R . . . .
C12 C 0.6965(12) 0.7706(9) -0.1339(9) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.6708 0.7231 -0.1737 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5588(12) 0.6364(10) -0.1248(9) 0.059(4) Uani 1 1 d . . . . .
H13A H 0.5571 0.6511 -0.1653 0.071 Uiso 1 1 calc R . . . .
H13B H 0.5463 0.5786 -0.1403 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4801(12) 0.6642(11) -0.1018(9) 0.063(4) Uani 1 1 d . . . . .
H14A H 0.4170 0.6337 -0.1380 0.076 Uiso 1 1 calc R . . . .
H14B H 0.4847 0.7205 -0.0936 0.076 Uiso 1 1 calc R . . . .
C15 C 0.4483(11) 0.7097(9) 0.0251(9) 0.051(4) Uani 1 1 d . . . . .
C16 C 0.4749(13) 0.7895(10) 0.0456(10) 0.065(5) Uani 1 1 d . . . . .
C17 C 0.4345(15) 0.8388(11) 0.0804(12) 0.079(6) Uani 1 1 d . . . . .
C18 C 0.3702(12) 0.8092(10) 0.1047(10) 0.062(4) Uani 1 1 d . . . . .
C19 C 0.3484(12) 0.7284(10) 0.0875(10) 0.058(4) Uani 1 1 d . . . . .
C20 C 0.3916(13) 0.6793(10) 0.0492(11) 0.066(5) Uani 1 1 d . . . . .
C21 C 0.3242(15) 0.8619(11) 0.1461(11) 0.072(4) Uani 1 1 d . . . . .
C22 C 0.2462(13) 0.8769(8) 0.1119(10) 0.056(3) Uani 1 1 d . . . . .
C23 C 0.1952(14) 0.8636(9) 0.0386(11) 0.066(4) Uani 1 1 d . . . . .
C24 C 0.1138(15) 0.8902(11) 0.0315(12) 0.078(4) Uani 1 1 d . . . . .
C25 C 0.1160(14) 0.9264(10) 0.1000(12) 0.070(4) Uani 1 1 d . . . . .
C26 C 0.374(2) 0.9443(16) 0.3250(15) 0.112(6) Uani 1 1 d . . . . .
C27 C 0.451(2) 0.914(2) 0.3345(16) 0.138(8) Uani 1 1 d . . . . .
C28 C 0.446(2) 0.8740(18) 0.2653(15) 0.123(8) Uani 1 1 d . . . . .
C29 C 0.3692(18) 0.8859(14) 0.2221(13) 0.097(6) Uani 1 1 d . . . . .
C30 C 0.2152(14) 0.8202(10) -0.0235(10) 0.069(5) Uani 1 1 d . . . . .
H30A H 0.2808 0.8407 -0.0145 0.104 Uiso 1 1 calc GR . . . .
H30B H 0.1735 0.8273 -0.0656 0.104 Uiso 1 1 calc GR . . . .
H30C H 0.2045 0.7642 -0.0308 0.104 Uiso 1 1 calc GR . . . .
C31 C 0.0388(15) 0.8906(11) -0.0369(12) 0.083(5) Uani 1 1 d . . . . .
H31A H 0.0078 0.9338 -0.0255 0.100 Uiso 1 1 calc R . . . .
H31B H 0.0690 0.8994 -0.0681 0.100 Uiso 1 1 calc R . . . .
C32 C -0.0308(16) 0.8159(12) -0.0727(13) 0.091(6) Uani 1 1 d . . . . .
H32A H -0.0399 0.7949 -0.1222 0.136 Uiso 1 1 calc GR . . . .
H32B H -0.0905 0.8236 -0.0698 0.136 Uiso 1 1 calc GR . . . .
H32C H -0.0088 0.7789 -0.0501 0.136 Uiso 1 1 calc GR . . . .
C33 C 0.0482(14) 0.9682(11) 0.1192(11) 0.073(5) Uani 1 1 d . . . . .
H33A H 0.0746 0.9968 0.1702 0.109 Uiso 1 1 calc GR . . . .
H33B H -0.0105 0.9301 0.1054 0.109 Uiso 1 1 calc GR . . . .
H33C H 0.0354 1.0052 0.0949 0.109 Uiso 1 1 calc GR . . . .
C34 C 0.354(3) 0.995(2) 0.3805(18) 0.165(12) Uani 1 1 d . . . . .
H34A H 0.3101 1.0246 0.3612 0.247 Uiso 1 1 calc GR . . . .
H34B H 0.4122 1.0316 0.4173 0.247 Uiso 1 1 calc GR . . . .
H34C H 0.3253 0.9633 0.4005 0.247 Uiso 1 1 calc GR . . . .
C35 C 0.514(2) 0.923(2) 0.3970(17) 0.146(8) Uani 1 1 d . . . . .
H35A H 0.5414 0.8767 0.3948 0.176 Uiso 1 1 calc R . . . .
H35B H 0.4854 0.9303 0.4319 0.176 Uiso 1 1 calc R . . . .
C36 C 0.595(3) 1.002(2) 0.4179(16) 0.187(16) Uani 1 1 d . . . . .
H36A H 0.6363 0.9886 0.3933 0.280 Uiso 1 1 calc R . . . .
H36B H 0.6322 1.0233 0.4689 0.280 Uiso 1 1 calc R . . . .
H36C H 0.5645 1.0417 0.4040 0.280 Uiso 1 1 calc R . . . .
C37 C 0.517(2) 0.836(2) 0.2453(14) 0.137(11) Uani 1 1 d . . . . .
H37A H 0.4842 0.7867 0.2053 0.206 Uiso 1 1 calc GR . . . .
H37B H 0.5589 0.8259 0.2853 0.206 Uiso 1 1 calc GR . . . .
H37C H 0.5529 0.8711 0.2322 0.206 Uiso 1 1 calc GR . . . .
C38 C 0.9071(12) 0.6923(10) 0.0940(9) 0.058(4) Uani 1 1 d . . . . .
C39 C 0.9102(12) 0.6168(10) 0.0798(9) 0.057(4) Uani 1 1 d . . . . .
H39 H 0.8679 0.5827 0.0872 0.068 Uiso 1 1 calc R . . . .
C40 C 0.9742(13) 0.5880(11) 0.0544(11) 0.074(5) Uani 1 1 d . . . . .
H40 H 0.9713 0.5334 0.0403 0.088 Uiso 1 1 calc R . . . .
C41 C 1.0430(14) 0.6382(10) 0.0493(11) 0.073(5) Uani 1 1 d . . . . .
H41 H 1.0930 0.6215 0.0383 0.088 Uiso 1 1 calc R . . . .
C42 C 1.0327(13) 0.7148(10) 0.0614(9) 0.061(4) Uani 1 1 d . . . . .
H42 H 1.0737 0.7499 0.0536 0.073 Uiso 1 1 calc R . . . .
C43 C 0.9693(12) 0.7411(10) 0.0829(9) 0.057(4) Uani 1 1 d . . . . .
H43 H 0.9662 0.7941 0.0910 0.069 Uiso 1 1 calc R . . . .
C44 C 0.8526(14) 0.8263(10) 0.1707(10) 0.067(4) Uani 1 1 d . . . . .
C45 C 0.7973(16) 0.8753(11) 0.1696(11) 0.076(4) Uani 1 1 d . . . . .
H45 H 0.7334 0.8533 0.1379 0.091 Uiso 1 1 calc R . . . .
C46 C 0.8220(18) 0.9599(12) 0.2113(12) 0.091(5) Uani 1 1 d . . . . .
H46 H 0.7786 0.9921 0.2059 0.110 Uiso 1 1 calc R . . . .
C47 C 0.924(2) 0.9903(15) 0.2641(14) 0.108(6) Uani 1 1 d . . . . .
H47 H 0.9484 1.0432 0.2958 0.130 Uiso 1 1 calc R . . . .
C48 C 0.9790(19) 0.9394(13) 0.2637(14) 0.102(6) Uani 1 1 d . . . . .
H48 H 1.0430 0.9589 0.2959 0.123 Uiso 1 1 calc R . . . .
C49 C 0.9507(15) 0.8596(12) 0.2201(11) 0.083(5) Uani 1 1 d . . . . .
H49 H 0.9948 0.8278 0.2229 0.100 Uiso 1 1 calc R . . . .
C50 C 0.8241(13) 0.6856(11) 0.1897(9) 0.063(4) Uani 1 1 d . . . . .
H50A H 0.8126 0.6278 0.1707 0.076 Uiso 1 1 calc R . . . .
H50B H 0.8878 0.7072 0.2281 0.076 Uiso 1 1 calc R . . . .
C51 C 0.7477(12) 0.7105(12) 0.2190(9) 0.069(4) Uani 1 1 d . . . . .
H51A H 0.7661 0.7677 0.2458 0.083 Uiso 1 1 calc R . . . .
H51B H 0.7438 0.6833 0.2512 0.083 Uiso 1 1 calc R . . . .
C52 C 0.5928(12) 0.5759(9) 0.1237(9) 0.048(4) Uani 1 1 d . . . . .
H52A H 0.5330 0.5540 0.0813 0.058 Uiso 1 1 calc R . . . .
H52B H 0.6402 0.5484 0.1138 0.058 Uiso 1 1 calc R . . . .
C53 C 0.5787(12) 0.5643(9) 0.1862(9) 0.053(4) Uani 1 1 d . . . . .
C54 C 0.6365(13) 0.5285(11) 0.2280(10) 0.067(5) Uani 1 1 d . . . . .
H54 H 0.6890 0.5138 0.2196 0.080 Uiso 1 1 calc R . . . .
C55 C 0.6169(14) 0.5160(11) 0.2783(10) 0.073(5) Uani 1 1 d . . . . .
H55 H 0.6541 0.4886 0.3034 0.087 Uiso 1 1 calc R . . . .
C56 C 0.5471(13) 0.5391(10) 0.2973(9) 0.065(4) Uani 1 1 d . . . . .
C57 C 0.4869(13) 0.5762(10) 0.2581(9) 0.063(4) Uani 1 1 d . . . . .
H57 H 0.4350 0.5908 0.2675 0.076 Uiso 1 1 calc R . . . .
C58 C 0.5082(12) 0.5895(9) 0.2057(9) 0.055(4) Uani 1 1 d . . . . .
H58 H 0.4723 0.6179 0.1811 0.066 Uiso 1 1 calc R . . . .
C59 C 0.5285(13) 0.5267(10) 0.3588(9) 0.060(4) Uani 1 1 d . . . . .
C60 C 0.4419(13) 0.4790(9) 0.3440(9) 0.055(4) Uani 1 1 d . . . . .
C61 C 0.3698(13) 0.4386(11) 0.2779(9) 0.068(5) Uani 1 1 d . . . . .
H61 H 0.3694 0.4386 0.2341 0.082 Uiso 1 1 calc R . . . .
C62 C 0.3022(14) 0.4004(11) 0.2877(9) 0.068(5) Uani 1 1 d . . . . .
H62 H 0.2423 0.3699 0.2527 0.081 Uiso 1 1 calc R . . . .
C63 C 0.3362(15) 0.4135(11) 0.3611(10) 0.074(5) Uani 1 1 d . . . . .
C64 C 0.6915(13) 0.6065(9) 0.5397(9) 0.059(4) Uani 1 1 d . . . . .
C65 C 0.7431(13) 0.6430(10) 0.5073(9) 0.061(4) Uani 1 1 d . . . . .
H65 H 0.8034 0.6784 0.5308 0.074 Uiso 1 1 calc R . . . .
C66 C 0.6883(13) 0.6164(11) 0.4374(10) 0.072(5) Uani 1 1 d . . . . .
H66 H 0.7038 0.6300 0.4031 0.086 Uiso 1 1 calc R . . . .
C67 C 0.6040(12) 0.5651(9) 0.4242(9) 0.056(4) Uani 1 1 d . . . . .
C68 C 0.2769(14) 0.3796(11) 0.3907(9) 0.070(5) Uani 1 1 d . . . . .
C69 C 0.1851(15) 0.3251(12) 0.3417(10) 0.074(4) Uani 1 1 d . . . . .
C70 C 0.1028(16) 0.3537(12) 0.3233(11) 0.080(4) Uani 1 1 d . . . . .
C71 C 0.0204(18) 0.3008(14) 0.2846(14) 0.110(6) Uani 1 1 d . . . . .
H71 H -0.0358 0.3187 0.2745 0.132 Uiso 1 1 calc R . . . .
C72 C 0.014(2) 0.2191(15) 0.2580(14) 0.111(7) Uani 1 1 d . . . . .
C73 C 0.0860(19) 0.1920(14) 0.2726(11) 0.096(5) Uani 1 1 d . . . . .
H73 H 0.0822 0.1374 0.2549 0.115 Uiso 1 1 calc R . . . .
C74 C 0.1773(16) 0.2500(12) 0.3189(10) 0.079(4) Uani 1 1 d . . . . .
C75 C 0.1156(15) 0.4399(12) 0.3558(13) 0.093(6) Uani 1 1 d . . . . .
H75A H 0.0723 0.4501 0.3791 0.139 Uiso 1 1 calc GR . . . .
H75B H 0.1025 0.4626 0.3191 0.139 Uiso 1 1 calc GR . . . .
H75C H 0.1805 0.4636 0.3905 0.139 Uiso 1 1 calc GR . . . .
C76 C -0.0775(19) 0.1569(16) 0.2116(15) 0.129(8) Uani 1 1 d . . . . .
H76A H -0.1038 0.1619 0.1655 0.194 Uiso 1 1 calc GR . . . .
H76B H -0.1224 0.1638 0.2338 0.194 Uiso 1 1 calc GR . . . .
H76C H -0.0651 0.1048 0.2055 0.194 Uiso 1 1 calc GR . . . .
C77 C 0.2610(18) 0.2109(12) 0.3340(13) 0.098(6) Uani 1 1 d . . . . .
H77A H 0.3088 0.2345 0.3215 0.148 Uiso 1 1 calc GR . . . .
H77B H 0.2390 0.1546 0.3060 0.148 Uiso 1 1 calc GR . . . .
H77C H 0.2884 0.2189 0.3842 0.148 Uiso 1 1 calc GR . . . .
B1 B 0.220(2) 0.9461(18) 0.2190(16) 0.099(5) Uani 1 1 d . . . . .
S3 S 0.2059(10) 0.5771(7) -0.1163(9) 0.153(4) Uani 0.476(9) 1 d . . . A 1
O1 O 0.2580(13) 0.6539(7) -0.1027(11) 0.153(4) Uani 0.476(9) 1 d G . . A 1
O4 O 0.2615(14) 0.5266(11) -0.0912(11) 0.153(4) Uani 0.476(9) 1 d G . . A 1
O5 O 0.1194(12) 0.5746(12) -0.1065(11) 0.153(4) Uani 0.476(9) 1 d G . . A 1
C1A C 0.1637(10) 0.5297(8) -0.2126(9) 0.153(4) Uani 0.476(9) 1 d G . . A 1
F7 F 0.1128(13) 0.4563(8) -0.2363(11) 0.153(4) Uani 0.476(9) 1 d G . . A 1
F8 F 0.1096(14) 0.5684(12) -0.2464(10) 0.153(4) Uani 0.476(9) 1 d G . . A 1
F9 F 0.2347(13) 0.5262(11) -0.2330(11) 0.153(4) Uani 0.476(9) 1 d G . . A 1
C6A C 0.1970(9) 0.5765(7) -0.1541(10) 0.153(4) Uani 0.524(9) 1 d . . . A 2
S3A S 0.1040(8) 0.5963(6) -0.1224(10) 0.153(4) Uani 0.524(9) 1 d G . . A 2
O1A O 0.1504(14) 0.6096(11) -0.0487(10) 0.153(4) Uani 0.524(9) 1 d G . . A 2
O4A O 0.0312(9) 0.5248(9) -0.1640(13) 0.153(4) Uani 0.524(9) 1 d G . . A 2
O5A O 0.0835(12) 0.6643(9) -0.1386(13) 0.153(4) Uani 0.524(9) 1 d G . . A 2
F7A F 0.1675(14) 0.5623(12) -0.2229(10) 0.153(4) Uani 0.524(9) 1 d G . . A 2
F8A F 0.2724(9) 0.6370(9) -0.1214(13) 0.153(4) Uani 0.524(9) 1 d G . . A 2
F9A F 0.2263(12) 0.5142(9) -0.1437(13) 0.153(4) Uani 0.524(9) 1 d G . . A 2
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'
B B 0.0090 0.0039 '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'
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'
P P 0.2955 0.4335 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
S1 Rh1 S2 89.48(15) . .
P1 Rh1 S1 85.65(15) . .
P1 Rh1 S2 173.90(16) . .
P2 Rh1 S1 174.75(14) . .
P2 Rh1 S2 85.74(16) . .
P2 Rh1 P1 98.98(15) . .
N3 Zn1 N3 180.0(5) 2_666 .
N3 Zn1 N4 90.1(5) . 2_666
N3 Zn1 N4 89.9(5) . .
N3 Zn1 N4 89.9(5) 2_666 2_666
N3 Zn1 N4 90.1(5) 2_666 .
N4 Zn1 N4 180.0 2_666 .
C14 S1 Rh1 108.1(6) . .
C15 S1 Rh1 106.5(6) . .
C15 S1 C14 105.5(8) . .
C51 S2 Rh1 107.0(5) . .
C51 S2 C52 102.8(8) . .
C52 S2 Rh1 102.6(5) . .
C1 P1 Rh1 117.0(5) . .
C1 P1 C13 103.1(7) . .
C7 P1 Rh1 120.7(5) . .
C7 P1 C1 105.7(6) . .
C7 P1 C13 100.4(8) . .
C13 P1 Rh1 107.2(5) . .
C38 P2 Rh1 123.5(6) . .
C44 P2 Rh1 111.3(7) . .
C44 P2 C38 109.1(8) . .
C44 P2 C50 100.8(8) . .
C50 P2 Rh1 106.2(6) . .
C50 P2 C38 103.1(8) . .
C25 N1 C22 110.1(16) . .
C25 N1 B1 123.2(17) . .
B1 N1 C22 127(2) . .
C26 N2 C29 107(2) . .
C26 N2 B1 130(2) . .
C29 N2 B1 123(2) . .
C60 N3 Zn1 128.3(12) . .
C63 N3 Zn1 127.2(10) . .
C63 N3 C60 104.5(14) . .
C64 N4 Zn1 125.2(10) . .
C67 N4 Zn1 127.3(12) . .
C67 N4 C64 107.1(12) . .
C2 C1 P1 117.6(10) . .
C2 C1 C6 117.1(14) . .
C6 C1 P1 125.0(11) . .
C1 C2 H2 120.0 . .
C3 C2 C1 120.0(16) . .
C3 C2 H2 120.0 . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.8(17) . .
C4 C3 H3 119.6 . .
C3 C4 H4 118.5 . .
C3 C4 C5 123.1(16) . .
C5 C4 H4 118.5 . .
C4 C5 H5 122.7 . .
C4 C5 C6 114.5(15) . .
C6 C5 H5 122.7 . .
C1 C6 H6 118.0 . .
C5 C6 C1 124.1(15) . .
C5 C6 H6 118.0 . .
C8 C7 P1 119.4(13) . .
C12 C7 P1 123.7(12) . .
C12 C7 C8 116.9(14) . .
C7 C8 H8 118.5 . .
C9 C8 C7 123.1(19) . .
C9 C8 H8 118.5 . .
C8 C9 H9 121.1 . .
C8 C9 C10 117.8(18) . .
C10 C9 H9 121.1 . .
C9 C10 H10 121.0 . .
C11 C10 C9 118.1(17) . .
C11 C10 H10 121.0 . .
C10 C11 H11 118.4 . .
C12 C11 C10 123.3(19) . .
C12 C11 H11 118.4 . .
C7 C12 H12 119.7 . .
C11 C12 C7 120.7(16) . .
C11 C12 H12 119.7 . .
P1 C13 H13A 109.2 . .
P1 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C14 C13 P1 112.1(11) . .
C14 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
S1 C14 H14A 110.9 . .
S1 C14 H14B 110.9 . .
C13 C14 S1 104.4(12) . .
C13 C14 H14A 110.9 . .
C13 C14 H14B 110.9 . .
H14A C14 H14B 108.9 . .
C16 C15 S1 122.2(11) . .
C20 C15 S1 117.9(13) . .
C20 C15 C16 119.0(15) . .
C15 C16 F1 121.5(14) . .
C17 C16 F1 115.4(14) . .
C17 C16 C15 122.7(14) . .
F2 C17 C16 122.6(15) . .
F2 C17 C18 117.1(15) . .
C16 C17 C18 120.0(16) . .
C17 C18 C21 122.7(16) . .
C19 C18 C17 116.4(15) . .
C19 C18 C21 120.9(14) . .
F3 C19 C18 119.2(13) . .
F3 C19 C20 120.0(14) . .
C18 C19 C20 120.8(14) . .
F4 C20 C15 123.2(15) . .
F4 C20 C19 116.4(13) . .
C15 C20 C19 120.2(16) . .
C22 C21 C18 119.1(18) . .
C22 C21 C29 125.1(18) . .
C29 C21 C18 115.6(19) . .
N1 C22 C23 105.5(16) . .
C21 C22 N1 121.3(18) . .
C21 C22 C23 133.1(16) . .
C22 C23 C30 128.6(17) . .
C24 C23 C22 108.3(16) . .
C24 C23 C30 122.7(19) . .
C23 C24 C25 108(2) . .
C23 C24 C31 127.0(18) . .
C25 C24 C31 124.4(17) . .
N1 C25 C24 107.7(15) . .
N1 C25 C33 124.5(18) . .
C24 C25 C33 128(2) . .
N2 C26 C27 111(3) . .
N2 C26 C34 124(3) . .
C27 C26 C34 125(3) . .
C26 C27 C28 106(3) . .
C35 C27 C26 123(3) . .
C35 C27 C28 131(3) . .
C27 C28 C37 128(3) . .
C29 C28 C27 105(2) . .
C29 C28 C37 127(2) . .
N2 C29 C21 116(2) . .
C28 C29 N2 111(2) . .
C28 C29 C21 133(2) . .
C23 C30 H30A 109.5 . .
C23 C30 H30B 109.5 . .
C23 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C24 C31 H31A 109.8 . .
C24 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C32 C31 C24 109.4(18) . .
C32 C31 H31A 109.8 . .
C32 C31 H31B 109.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C25 C33 H33A 109.5 . .
C25 C33 H33B 109.5 . .
C25 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C26 C34 H34A 109.5 . .
C26 C34 H34B 109.5 . .
C26 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C27 C35 H35A 110.8 . .
C27 C35 H35B 110.8 . .
C27 C35 C36 105(3) . .
H35A C35 H35B 108.9 . .
C36 C35 H35A 110.8 . .
C36 C35 H35B 110.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C28 C37 H37A 109.5 . .
C28 C37 H37B 109.5 . .
C28 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 P2 118.1(12) . .
C39 C38 C43 118.7(15) . .
C43 C38 P2 123.0(13) . .
C38 C39 H39 119.5 . .
C38 C39 C40 121.0(15) . .
C40 C39 H39 119.5 . .
C39 C40 H40 119.6 . .
C39 C40 C41 120.7(17) . .
C41 C40 H40 119.6 . .
C40 C41 H41 122.5 . .
C42 C41 C40 115.0(16) . .
C42 C41 H41 122.5 . .
C41 C42 H42 118.3 . .
C43 C42 C41 123.4(15) . .
C43 C42 H42 118.3 . .
C38 C43 H43 119.7 . .
C42 C43 C38 120.7(16) . .
C42 C43 H43 119.7 . .
C45 C44 P2 125.3(17) . .
C45 C44 C49 116.1(18) . .
C49 C44 P2 118.5(16) . .
C44 C45 H45 115.8 . .
C44 C45 C46 128(2) . .
C46 C45 H45 115.8 . .
C45 C46 H46 123.5 . .
C45 C46 C47 113(2) . .
C47 C46 H46 123.5 . .
C46 C47 H47 121.4 . .
C48 C47 C46 117(2) . .
C48 C47 H47 121.4 . .
C47 C48 H48 116.9 . .
C47 C48 C49 126(3) . .
C49 C48 H48 116.9 . .
C44 C49 H49 120.5 . .
C48 C49 C44 119(2) . .
C48 C49 H49 120.5 . .
P2 C50 H50A 110.1 . .
P2 C50 H50B 110.1 . .
H50A C50 H50B 108.4 . .
C51 C50 P2 108.0(13) . .
C51 C50 H50A 110.1 . .
C51 C50 H50B 110.1 . .
S2 C51 H51A 109.8 . .
S2 C51 H51B 109.8 . .
C50 C51 S2 109.5(12) . .
C50 C51 H51A 109.8 . .
C50 C51 H51B 109.8 . .
H51A C51 H51B 108.2 . .
S2 C52 H52A 110.0 . .
S2 C52 H52B 110.0 . .
H52A C52 H52B 108.4 . .
C53 C52 S2 108.3(10) . .
C53 C52 H52A 110.0 . .
C53 C52 H52B 110.0 . .
C54 C53 C52 122.3(14) . .
C58 C53 C52 121.2(16) . .
C58 C53 C54 116.4(14) . .
C53 C54 H54 120.4 . .
C55 C54 C53 119.1(17) . .
C55 C54 H54 120.4 . .
C54 C55 H55 117.5 . .
C54 C55 C56 125(2) . .
C56 C55 H55 117.5 . .
C55 C56 C57 118.7(15) . .
C55 C56 C59 123.8(18) . .
C57 C56 C59 117.5(16) . .
C56 C57 H57 122.1 . .
C58 C57 C56 115.8(16) . .
C58 C57 H57 122.1 . .
C53 C58 H58 117.7 . .
C57 C58 C53 124.6(18) . .
C57 C58 H58 117.7 . .
C60 C59 C56 118.4(16) . .
C67 C59 C56 113.6(14) . .
C67 C59 C60 128.0(13) . .
N3 C60 C59 122.6(16) . .
N3 C60 C61 110.6(14) . .
C61 C60 C59 126.7(13) . .
C60 C61 H61 126.6 . .
C62 C61 C60 106.9(15) . .
C62 C61 H61 126.6 . .
C61 C62 H62 126.6 . .
C61 C62 C63 106.9(17) . .
C63 C62 H62 126.6 . .
N3 C63 C62 111.0(14) . .
N3 C63 C68 127.7(16) . .
C62 C63 C68 121.1(17) . .
N4 C64 C65 107.4(14) . .
C68 C64 N4 128.4(14) 2_666 .
C68 C64 C65 124.1(17) 2_666 .
C64 C65 H65 126.6 . .
C66 C65 C64 106.9(16) . .
C66 C65 H65 126.6 . .
C65 C66 H66 125.7 . .
C65 C66 C67 108.6(15) . .
C67 C66 H66 125.7 . .
N4 C67 C59 123.9(14) . .
N4 C67 C66 110.0(16) . .
C59 C67 C66 126.1(14) . .
C64 C68 C63 121.1(17) 2_666 .
C64 C68 C69 120.3(14) 2_666 .
C69 C68 C63 118.5(15) . .
C70 C69 C68 120.3(19) . .
C74 C69 C68 121(2) . .
C74 C69 C70 119(2) . .
C69 C70 C75 116.3(19) . .
C71 C70 C69 118(2) . .
C71 C70 C75 126(2) . .
C70 C71 H71 118.8 . .
C70 C71 C72 122(3) . .
C72 C71 H71 118.8 . .
C71 C72 C76 125(3) . .
C73 C72 C71 121(3) . .
C73 C72 C76 114(3) . .
C72 C73 H73 121.8 . .
C72 C73 C74 116(2) . .
C74 C73 H73 121.8 . .
C69 C74 C73 123(2) . .
C69 C74 C77 124(2) . .
C73 C74 C77 112.5(19) . .
C70 C75 H75A 109.5 . .
C70 C75 H75B 109.5 . .
C70 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C72 C76 H76A 109.5 . .
C72 C76 H76B 109.5 . .
C72 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C74 C77 H77A 109.5 . .
C74 C77 H77B 109.5 . .
C74 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
F5 B1 F6 104.5(18) . .
F5 B1 N1 118(3) . .
F5 B1 N2 109(2) . .
F6 B1 N2 100(2) . .
N1 B1 F6 115(2) . .
N1 B1 N2 108.2(18) . .
O1 S3 C1A 102.5 . .
O4 S3 O1 115.6 . .
O4 S3 C1A 102.5 . .
O5 S3 O1 115.5 . .
O5 S3 O4 115.5 . .
O5 S3 C1A 102.1 . .
F7 C1A S3 112.0 . .
F8 C1A S3 112.0 . .
F8 C1A F7 107.0 . .
F9 C1A S3 111.6 . .
F9 C1A F7 107.0 . .
F9 C1A F8 107.0 . .
F7A C6A S3A 111.7 . .
F7A C6A F8A 107.1 . .
F7A C6A F9A 107.0 . .
F8A C6A S3A 111.9 . .
F9A C6A S3A 111.9 . .
F9A C6A F8A 107.0 . .
O1A S3A C6A 102.2 . .
O1A S3A O4A 115.6 . .
O1A S3A O5A 115.5 . .
O4A S3A C6A 102.5 . .
O5A S3A C6A 102.4 . .
O5A S3A O4A 115.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 S1 2.331(5) .
Rh1 S2 2.333(4) .
Rh1 P1 2.244(4) .
Rh1 P2 2.242(5) .
Zn1 N3 2.022(15) 2_666
Zn1 N3 2.022(15) .
Zn1 N4 2.038(12) 2_666
Zn1 N4 2.038(12) .
S1 C14 1.828(19) .
S1 C15 1.772(16) .
S2 C51 1.82(2) .
S2 C52 1.892(15) .
P1 C1 1.837(16) .
P1 C7 1.827(15) .
P1 C13 1.869(18) .
P2 C38 1.816(16) .
P2 C44 1.780(19) .
P2 C50 1.801(17) .
F1 C16 1.386(17) .
F2 C17 1.34(2) .
F3 C19 1.332(17) .
F4 C20 1.324(19) .
F5 B1 1.31(3) .
F6 B1 1.44(3) .
N1 C22 1.42(2) .
N1 C25 1.37(3) .
N1 B1 1.38(3) .
N2 C26 1.30(3) .
N2 C29 1.36(3) .
N2 B1 1.69(4) .
N3 C60 1.387(19) .
N3 C63 1.32(2) .
N4 C64 1.41(2) .
N4 C67 1.37(2) .
C1 C2 1.362(13) .
C1 C6 1.369(13) .
C2 H2 0.9500 .
C2 C3 1.325(14) .
C3 H3 0.9500 .
C3 C4 1.336(14) .
C4 H4 0.9500 .
C4 C5 1.352(14) .
C5 H5 0.9500 .
C5 C6 1.359(14) .
C6 H6 0.9500 .
C7 C8 1.42(2) .
C7 C12 1.38(2) .
C8 H8 0.9500 .
C8 C9 1.35(3) .
C9 H9 0.9500 .
C9 C10 1.44(3) .
C10 H10 0.9500 .
C10 C11 1.37(3) .
C11 H11 0.9500 .
C11 C12 1.34(2) .
C12 H12 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.56(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.37(2) .
C15 C20 1.33(2) .
C16 C17 1.36(2) .
C17 C18 1.42(2) .
C18 C19 1.39(2) .
C18 C21 1.53(2) .
C19 C20 1.43(2) .
C21 C22 1.30(3) .
C21 C29 1.45(3) .
C22 C23 1.44(3) .
C23 C24 1.39(3) .
C23 C30 1.50(2) .
C24 C25 1.42(3) .
C24 C31 1.55(3) .
C25 C33 1.48(2) .
C26 C27 1.36(4) .
C26 C34 1.44(4) .
C27 C28 1.43(4) .
C27 C35 1.32(4) .
C28 C29 1.33(3) .
C28 C37 1.49(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.46(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.66(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.34(2) .
C38 C43 1.38(2) .
C39 H39 0.9500 .
C39 C40 1.38(2) .
C40 H40 0.9500 .
C40 C41 1.40(2) .
C41 H41 0.9500 .
C41 C42 1.39(2) .
C42 H42 0.9500 .
C42 C43 1.32(2) .
C43 H43 0.9500 .
C44 C45 1.32(3) .
C44 C49 1.46(3) .
C45 H45 0.9500 .
C45 C46 1.47(3) .
C46 H46 0.9500 .
C46 C47 1.53(4) .
C47 H47 0.9500 .
C47 C48 1.34(3) .
C48 H48 0.9500 .
C48 C49 1.41(3) .
C49 H49 0.9500 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.59(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.52(2) .
C53 C54 1.42(3) .
C53 C58 1.39(2) .
C54 H54 0.9500 .
C54 C55 1.31(2) .
C55 H55 0.9500 .
C55 C56 1.36(3) .
C56 C57 1.42(3) .
C56 C59 1.54(2) .
C57 H57 0.9500 .
C57 C58 1.37(2) .
C58 H58 0.9500 .
C59 C60 1.40(2) .
C59 C67 1.40(2) .
C60 C61 1.39(2) .
C61 H61 0.9500 .
C61 C62 1.32(2) .
C62 H62 0.9500 .
C62 C63 1.43(3) .
C63 C68 1.48(2) .
C64 C65 1.47(2) .
C64 C68 1.35(3) 2_666
C65 H65 0.9500 .
C65 C66 1.36(3) .
C66 H66 0.9500 .
C66 C67 1.42(2) .
C68 C64 1.35(3) 2_666
C68 C69 1.48(3) .
C69 C70 1.42(3) .
C69 C74 1.30(3) .
C70 C71 1.34(3) .
C70 C75 1.49(3) .
C71 H71 0.9500 .
C71 C72 1.42(4) .
C72 C73 1.27(3) .
C72 C76 1.52(3) .
C73 H73 0.9500 .
C73 C74 1.49(3) .
C74 C77 1.55(3) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
S3 O1 1.4427 .
S3 O4 1.4415 .
S3 O5 1.4379 .
S3 C1A 1.8446 .
C1A F7 1.3360 .
C1A F8 1.3351 .
C1A F9 1.3312 .
C6A S3A 1.8402 .
C6A F7A 1.3333 .
C6A F8A 1.3361 .
C6A F9A 1.3354 .
S3A O1A 1.4401 .
S3A O4A 1.4434 .
S3A O5A 1.4421 .
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
Rh1 S1 C14 C13 43.8(12) . . . .
Rh1 S1 C15 C16 54.1(16) . . . .
Rh1 S1 C15 C20 -115.0(15) . . . .
Rh1 S2 C51 C50 -28.4(13) . . . .
Rh1 S2 C52 C53 175.5(10) . . . .
Rh1 P1 C1 C2 52.7(16) . . . .
Rh1 P1 C1 C6 -134.1(14) . . . .
Rh1 P1 C7 C8 20.2(15) . . . .
Rh1 P1 C7 C12 -160.2(12) . . . .
Rh1 P1 C13 C14 36.3(13) . . . .
Rh1 P2 C38 C39 -70.3(16) . . . .
Rh1 P2 C38 C43 105.2(15) . . . .
Rh1 P2 C44 C45 4.9(17) . . . .
Rh1 P2 C44 C49 -179.3(11) . . . .
Rh1 P2 C50 C51 -49.7(12) . . . .
Zn1 N3 C60 C59 1(2) . . . .
Zn1 N3 C60 C61 177.2(12) . . . .
Zn1 N3 C63 C62 -179.7(13) . . . .
Zn1 N3 C63 C68 5(3) . . . .
Zn1 N4 C64 C65 -174.3(11) . . . .
Zn1 N4 C64 C68 4(3) . . . 2_666
Zn1 N4 C67 C59 -5(2) . . . .
Zn1 N4 C67 C66 174.3(12) . . . .
S1 C15 C16 F1 8(3) . . . .
S1 C15 C16 C17 -179.8(17) . . . .
S1 C15 C20 F4 -8(3) . . . .
S1 C15 C20 C19 178.4(15) . . . .
S2 C52 C53 C54 -112.1(15) . . . .
S2 C52 C53 C58 67.1(17) . . . .
P1 C1 C2 C3 176.8(17) . . . .
P1 C1 C6 C5 -177.8(15) . . . .
P1 C7 C8 C9 -177.0(16) . . . .
P1 C7 C12 C11 175.5(16) . . . .
P1 C13 C14 S1 -51.0(13) . . . .
P2 C38 C39 C40 175.7(15) . . . .
P2 C38 C43 C42 -178.1(15) . . . .
P2 C44 C45 C46 176.9(15) . . . .
P2 C44 C49 C48 -174.8(16) . . . .
P2 C50 C51 S2 50.3(14) . . . .
F1 C16 C17 F2 -6(3) . . . .
F1 C16 C17 C18 -179.1(18) . . . .
F2 C17 C18 C19 -176.9(19) . . . .
F2 C17 C18 C21 5(3) . . . .
F3 C19 C20 F4 2(3) . . . .
F3 C19 C20 C15 175.7(17) . . . .
N1 C22 C23 C24 -4.8(17) . . . .
N1 C22 C23 C30 -177.8(15) . . . .
N2 C26 C27 C28 3(4) . . . .
N2 C26 C27 C35 -178(4) . . . .
N3 C60 C61 C62 3(2) . . . .
N3 C63 C68 C64 -4(3) . . . 2_666
N3 C63 C68 C69 -179(2) . . . .
N4 C64 C65 C66 0(2) . . . .
C1 P1 C7 C8 -115.6(13) . . . .
C1 P1 C7 C12 64.0(16) . . . .
C1 P1 C13 C14 160.3(12) . . . .
C1 C2 C3 C4 -3(3) . . . .
C2 C1 C6 C5 -5(3) . . . .
C2 C3 C4 C5 5(3) . . . .
C3 C4 C5 C6 -6(3) . . . .
C4 C5 C6 C1 6(3) . . . .
C6 C1 C2 C3 3(3) . . . .
C7 P1 C1 C2 -169.6(15) . . . .
C7 P1 C1 C6 3.6(18) . . . .
C7 P1 C13 C14 -90.7(13) . . . .
C7 C8 C9 C10 1(3) . . . .
C8 C7 C12 C11 -5(3) . . . .
C8 C9 C10 C11 -4(3) . . . .
C9 C10 C11 C12 3(4) . . . .
C10 C11 C12 C7 2(3) . . . .
C12 C7 C8 C9 3(3) . . . .
C13 P1 C1 C2 -64.6(16) . . . .
C13 P1 C1 C6 108.6(16) . . . .
C13 P1 C7 C8 137.5(13) . . . .
C13 P1 C7 C12 -42.9(15) . . . .
C14 S1 C15 C16 -60.7(17) . . . .
C14 S1 C15 C20 130.2(15) . . . .
C15 S1 C14 C13 157.4(11) . . . .
C15 C16 C17 F2 -179(2) . . . .
C15 C16 C17 C18 8(3) . . . .
C16 C15 C20 F4 -177.4(18) . . . .
C16 C15 C20 C19 9(3) . . . .
C16 C17 C18 C19 -3(3) . . . .
C16 C17 C18 C21 178(2) . . . .
C17 C18 C19 F3 -178.6(18) . . . .
C17 C18 C19 C20 2(3) . . . .
C17 C18 C21 C22 88(2) . . . .
C17 C18 C21 C29 -97(2) . . . .
C18 C19 C20 F4 -178.8(17) . . . .
C18 C19 C20 C15 -5(3) . . . .
C18 C21 C22 N1 173.1(13) . . . .
C18 C21 C22 C23 -11(3) . . . .
C18 C21 C29 N2 -173(2) . . . .
C18 C21 C29 C28 3(4) . . . .
C19 C18 C21 C22 -90(2) . . . .
C19 C18 C21 C29 85(2) . . . .
C20 C15 C16 F1 176.6(18) . . . .
C20 C15 C16 C17 -11(3) . . . .
C21 C18 C19 F3 0(3) . . . .
C21 C18 C19 C20 -179.8(19) . . . .
C21 C22 C23 C24 178.5(19) . . . .
C21 C22 C23 C30 6(3) . . . .
C22 N1 C25 C24 -0.1(18) . . . .
C22 N1 C25 C33 -178.5(15) . . . .
C22 N1 B1 F5 126(2) . . . .
C22 N1 B1 F6 -110(2) . . . .
C22 N1 B1 N2 1(3) . . . .
C22 C21 C29 N2 2(3) . . . .
C22 C21 C29 C28 178(3) . . . .
C22 C23 C24 C25 4.9(19) . . . .
C22 C23 C24 C31 177.8(17) . . . .
C23 C24 C25 N1 -3(2) . . . .
C23 C24 C25 C33 175.3(17) . . . .
C23 C24 C31 C32 88(2) . . . .
C25 N1 C22 C21 -179.9(16) . . . .
C25 N1 C22 C23 3.0(16) . . . .
C25 N1 B1 F5 -54(3) . . . .
C25 N1 B1 F6 70(3) . . . .
C25 N1 B1 N2 -179.3(17) . . . .
C25 C24 C31 C32 -101(2) . . . .
C26 N2 C29 C21 -177(2) . . . .
C26 N2 C29 C28 6(3) . . . .
C26 N2 B1 F5 45(4) . . . .
C26 N2 B1 F6 -65(3) . . . .
C26 N2 B1 N1 175(3) . . . .
C26 C27 C28 C29 1(4) . . . .
C26 C27 C28 C37 174(3) . . . .
C26 C27 C35 C36 -92(4) . . . .
C27 C28 C29 N2 -4(3) . . . .
C27 C28 C29 C21 -180(3) . . . .
C28 C27 C35 C36 87(5) . . . .
C29 N2 C26 C27 -5(3) . . . .
C29 N2 C26 C34 172(3) . . . .
C29 N2 B1 F5 -131(3) . . . .
C29 N2 B1 F6 120(2) . . . .
C29 N2 B1 N1 0(4) . . . .
C29 C21 C22 N1 -2(3) . . . .
C29 C21 C22 C23 174.7(19) . . . .
C30 C23 C24 C25 178.3(15) . . . .
C30 C23 C24 C31 -9(3) . . . .
C31 C24 C25 N1 -176.2(16) . . . .
C31 C24 C25 C33 2(3) . . . .
C34 C26 C27 C28 -174(3) . . . .
C34 C26 C27 C35 4(6) . . . .
C35 C27 C28 C29 -178(4) . . . .
C35 C27 C28 C37 -4(6) . . . .
C37 C28 C29 N2 -178(3) . . . .
C37 C28 C29 C21 7(5) . . . .
C38 P2 C44 C45 144.5(15) . . . .
C38 P2 C44 C49 -39.6(16) . . . .
C38 P2 C50 C51 179.2(12) . . . .
C38 C39 C40 C41 6(3) . . . .
C39 C38 C43 C42 -3(3) . . . .
C39 C40 C41 C42 -9(3) . . . .
C40 C41 C42 C43 7(3) . . . .
C41 C42 C43 C38 -1(3) . . . .
C43 C38 C39 C40 0(3) . . . .
C44 P2 C38 C39 156.0(15) . . . .
C44 P2 C38 C43 -28.5(19) . . . .
C44 P2 C50 C51 66.5(13) . . . .
C44 C45 C46 C47 -3(3) . . . .
C45 C44 C49 C48 1(3) . . . .
C45 C46 C47 C48 3(3) . . . .
C46 C47 C48 C49 -1(4) . . . .
C47 C48 C49 C44 -1(3) . . . .
C49 C44 C45 C46 1(3) . . . .
C50 P2 C38 C39 49.5(17) . . . .
C50 P2 C38 C43 -135.0(16) . . . .
C50 P2 C44 C45 -107.5(16) . . . .
C50 P2 C44 C49 68.4(14) . . . .
C51 S2 C52 C53 64.5(12) . . . .
C52 S2 C51 C50 79.2(12) . . . .
C52 C53 C54 C55 -175.8(16) . . . .
C52 C53 C58 C57 175.1(16) . . . .
C53 C54 C55 C56 -4(3) . . . .
C54 C53 C58 C57 -6(2) . . . .
C54 C55 C56 C57 3(3) . . . .
C54 C55 C56 C59 -177.2(19) . . . .
C55 C56 C57 C58 -4(2) . . . .
C55 C56 C59 C60 -117(2) . . . .
C55 C56 C59 C67 62(2) . . . .
C56 C57 C58 C53 5(3) . . . .
C56 C59 C60 N3 177.7(16) . . . .
C56 C59 C60 C61 2(3) . . . .
C56 C59 C67 N4 -175.4(16) . . . .
C56 C59 C67 C66 5(3) . . . .
C57 C56 C59 C60 62(2) . . . .
C57 C56 C59 C67 -119.1(19) . . . .
C58 C53 C54 C55 5(3) . . . .
C59 C56 C57 C58 177.1(15) . . . .
C59 C60 C61 C62 179.1(18) . . . .
C60 N3 C63 C62 -2(2) . . . .
C60 N3 C63 C68 -177(2) . . . .
C60 C59 C67 N4 3(3) . . . .
C60 C59 C67 C66 -176.2(18) . . . .
C60 C61 C62 C63 -4(2) . . . .
C61 C62 C63 N3 4(2) . . . .
C61 C62 C63 C68 179.1(19) . . . .
C62 C63 C68 C64 -178.6(19) . . . 2_666
C62 C63 C68 C69 6(3) . . . .
C63 N3 C60 C59 -177.0(17) . . . .
C63 N3 C60 C61 -1(2) . . . .
C63 C68 C69 C70 -92(2) . . . .
C63 C68 C69 C74 93(2) . . . .
C64 N4 C67 C59 -178.6(17) . . . .
C64 N4 C67 C66 1.1(19) . . . .
C64 C65 C66 C67 0(2) . . . .
C64 C68 C69 C70 93(2) 2_666 . . .
C64 C68 C69 C74 -82(2) 2_666 . . .
C65 C66 C67 N4 -1(2) . . . .
C65 C66 C67 C59 178.7(18) . . . .
C67 N4 C64 C65 -0.8(18) . . . .
C67 N4 C64 C68 178(2) . . . 2_666
C67 C59 C60 N3 -1(3) . . . .
C67 C59 C60 C61 -176.8(19) . . . .
C68 C64 C65 C66 -178.4(19) 2_666 . . .
C68 C69 C70 C71 -173.3(17) . . . .
C68 C69 C70 C75 0(2) . . . .
C68 C69 C74 C73 176.7(15) . . . .
C68 C69 C74 C77 -6(3) . . . .
C69 C70 C71 C72 -4(3) . . . .
C70 C69 C74 C73 1(2) . . . .
C70 C69 C74 C77 179.2(17) . . . .
C70 C71 C72 C73 3(4) . . . .
C70 C71 C72 C76 -178(2) . . . .
C71 C72 C73 C74 0(4) . . . .
C72 C73 C74 C69 -3(3) . . . .
C72 C73 C74 C77 180(2) . . . .
C74 C69 C70 C71 2(3) . . . .
C74 C69 C70 C75 175.4(17) . . . .
C75 C70 C71 C72 -177(2) . . . .
C76 C72 C73 C74 -179.0(18) . . . .
B1 N1 C22 C21 0(3) . . . .
B1 N1 C22 C23 -178(2) . . . .
B1 N1 C25 C24 -180(2) . . . .
B1 N1 C25 C33 2(3) . . . .
B1 N2 C26 C27 179(3) . . . .
B1 N2 C26 C34 -4(5) . . . .
B1 N2 C29 C21 -1(3) . . . .
B1 N2 C29 C28 -178(3) . . . .
O1 S3 C1A F7 180.0 . . . .
O1 S3 C1A F8 -59.9 . . . .
O1 S3 C1A F9 60.1 . . . .
O4 S3 C1A F7 59.9 . . . .
O4 S3 C1A F8 180.0 . . . .
O4 S3 C1A F9 -60.0 . . . .
O5 S3 C1A F7 -60.1 . . . .
O5 S3 C1A F8 60.0 . . . .
O5 S3 C1A F9 -180.0 . . . .
F7A C6A S3A O1A 180.0 . . . .
F7A C6A S3A O4A 59.9 . . . .
F7A C6A S3A O5A -60.1 . . . .
F8A C6A S3A O1A -60.0 . . . .
F8A C6A S3A O4A 180.0 . . . .
F8A C6A S3A O5A 60.0 . . . .
F9A C6A S3A O1A 60.1 . . . .
F9A C6A S3A O4A -60.0 . . . .
F9A C6A S3A O5A -180.0 . . . .
