#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/12/4111215.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_4111215
loop_
_publ_author_name
'Christopher G. Oliveri'
'Nathan C. Gianneschi'
'SonBinh T. Nguyen'
'Chad A. Mirkin'
'Charlotte L. Stern'
'Zdzislaw Wawrzak'
'Maren Pink'
_publ_contact_author_address
;Northwestern University
Department of Chemistry and the 
International Institute for Nanotechnology
2145 Sheridan Road 
Evanston, IL  60208-3113
;
_publ_contact_author_email       coliveri@chem.northwestern.edu
_publ_contact_author_fax         '847-467-4998 '
_publ_contact_author_name        'Christopher Oliveri'
_publ_contact_author_phone       '847-467-4998 '
_publ_section_title
;
 Supramolecular Allosteric Cofacial Porphyrin Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16286
_journal_page_last               16296
_journal_paper_doi               10.1021/ja0661010
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C172 H142 Cl2 N10 O4 P4 Rh2 S4 Zn2'
_chemical_formula_weight         3072.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.252(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0086(10)
_cell_length_b                   44.661(3)
_cell_length_c                   23.0053(13)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.68
_cell_measurement_theta_min      2.25
_cell_volume                     16937.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'aps synchrotron'
_diffrn_radiation_type           SyK\a
_diffrn_radiation_wavelength     0.48595
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            123297
_diffrn_reflns_theta_full        15.70
_diffrn_reflns_theta_max         15.70
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.649500
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.236
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1782P)²+205.4977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3081
_reflns_number_gt                9097
_reflns_number_total             12229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0661010si20060822_031502.cif
_cod_data_source_block           cmc0387
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        16937.3(17)
_cod_database_code               4111215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh 1.0000 0.05019(2) 0.2500 0.0432(3) Uani 1 2 d S
Rh2 Rh 1.0000 0.55618(2) 0.2500 0.0475(3) Uani 1 2 d S
Zn1 Zn 0.79876(6) 0.303461(18) 0.26328(4) 0.0328(3) Uani 1 1 d .
Cl1 Cl 1.0000 0.10270(7) 0.2500 0.0784(13) Uani 1 2 d S
Cl2 Cl 1.0000 0.50303(7) 0.2500 0.0663(10) Uani 1 2 d S
S1 S 0.7151(2) 0.09532(6) 0.27505(16) 0.0783(9) Uani 1 1 d .
S2 S 0.75415(17) 0.51127(5) 0.33573(13) 0.0603(7) Uani 1 1 d .
P1 P 0.98975(19) 0.55574(5) 0.34946(11) 0.0559(7) Uani 1 1 d .
P2 P 0.95826(17) 0.05338(5) 0.33775(10) 0.0502(6) Uani 1 1 d .
O1 O 1.0000 -0.0160(3) 0.2500 0.111(5) Uani 1 2 d S
O2 O 1.0000 0.6216(2) 0.2500 0.085(4) Uani 1 2 d S
N1 N 0.7502(4) 0.33912(13) 0.2092(3) 0.0326(14) Uani 1 1 d .
N2 N 0.7476(4) 0.27521(13) 0.1932(3) 0.0355(15) Uani 1 1 d .
N3 N 0.8122(4) 0.26716(13) 0.3205(3) 0.0358(15) Uani 1 1 d .
N4 N 0.8155(4) 0.33135(13) 0.3370(3) 0.0362(15) Uani 1 1 d .
N5 N 0.9254(4) 0.30438(12) 0.2550(3) 0.0310(14) Uani 1 1 d .
C1 C 0.7123(5) 0.33825(16) 0.1493(3) 0.0373(19) Uani 1 1 d .
C2 C 0.6967(5) 0.31232(18) 0.1131(4) 0.0387(19) Uani 1 1 d .
C3 C 0.7151(5) 0.28303(17) 0.1352(4) 0.0365(18) Uani 1 1 d .
C4 C 0.6979(5) 0.25699(19) 0.0976(4) 0.046(2) Uani 1 1 d .
H4 H 0.6760 0.2565 0.0555 0.055 Uiso 1 1 calc R
C5 C 0.7193(6) 0.23317(18) 0.1348(4) 0.046(2) Uani 1 1 d .
H5 H 0.7149 0.2127 0.1235 0.056 Uiso 1 1 calc R
C6 C 0.7495(5) 0.24456(17) 0.1940(4) 0.0391(19) Uani 1 1 d .
C7 C 0.7745(5) 0.22650(18) 0.2464(4) 0.043(2) Uani 1 1 d .
C8 C 0.8043(5) 0.23777(17) 0.3045(4) 0.0389(19) Uani 1 1 d .
C9 C 0.8312(5) 0.21929(18) 0.3570(4) 0.043(2) Uani 1 1 d .
H9 H 0.8323 0.1980 0.3581 0.051 Uiso 1 1 calc R
C10 C 0.8544(6) 0.23776(18) 0.4040(4) 0.046(2) Uani 1 1 d .
H10 H 0.8751 0.2320 0.4447 0.055 Uiso 1 1 calc R
C11 C 0.8422(5) 0.26798(17) 0.3814(3) 0.0387(19) Uani 1 1 d .
C12 C 0.8580(5) 0.29369(17) 0.4173(3) 0.0358(18) Uani 1 1 d .
C13 C 0.8465(5) 0.32310(18) 0.3956(4) 0.0399(19) Uani 1 1 d .
C14 C 0.8629(6) 0.34952(18) 0.4328(4) 0.046(2) Uani 1 1 d .
H14 H 0.8845 0.3499 0.4750 0.055 Uiso 1 1 calc R
C15 C 0.8421(6) 0.37314(19) 0.3972(4) 0.045(2) Uani 1 1 d .
H15 H 0.8464 0.3935 0.4092 0.054 Uiso 1 1 calc R
C16 C 0.8112(5) 0.36191(18) 0.3361(4) 0.0399(19) Uani 1 1 d .
C17 C 0.7816(5) 0.37951(17) 0.2855(4) 0.0389(19) Uani 1 1 d .
C18 C 0.7516(5) 0.36849(17) 0.2265(4) 0.0392(19) Uani 1 1 d .
C19 C 0.7139(6) 0.38652(18) 0.1750(4) 0.049(2) Uani 1 1 d .
H19 H 0.7072 0.4076 0.1745 0.058 Uiso 1 1 calc R
C20 C 0.6904(6) 0.36819(19) 0.1286(4) 0.049(2) Uani 1 1 d .
H20 H 0.6638 0.3738 0.0888 0.059 Uiso 1 1 calc R
C21 C 0.6525(6) 0.31601(18) 0.0491(3) 0.041(2) Uani 1 1 d .
C22 C 0.6962(6) 0.3206(2) 0.0049(4) 0.053(2) Uani 1 1 d .
C23 C 0.6525(7) 0.3235(2) -0.0549(4) 0.061(3) Uani 1 1 d .
H23 H 0.6816 0.3261 -0.0849 0.074 Uiso 1 1 calc R
C24 C 0.5699(7) 0.3226(2) -0.0720(4) 0.064(3) Uani 1 1 d .
C25 C 0.5290(6) 0.3179(2) -0.0283(4) 0.058(3) Uani 1 1 d .
H25 H 0.4715 0.3168 -0.0397 0.069 Uiso 1 1 calc R
C26 C 0.5686(6) 0.31476(19) 0.0323(4) 0.048(2) Uani 1 1 d .
C27 C 0.7870(7) 0.3232(3) 0.0221(5) 0.075(3) Uani 1 1 d .
H27A H 0.8067 0.3267 -0.0140 0.113 Uiso 1 1 calc R
H27B H 0.8106 0.3046 0.0415 0.113 Uiso 1 1 calc R
H27C H 0.8031 0.3400 0.0499 0.113 Uiso 1 1 calc R
C28 C 0.5223(9) 0.3267(4) -0.1373(5) 0.100(5) Uani 1 1 d .
H28A H 0.5401 0.3452 -0.1533 0.150 Uiso 1 1 calc R
H28B H 0.4643 0.3280 -0.1391 0.150 Uiso 1 1 calc R
H28C H 0.5323 0.3096 -0.1611 0.150 Uiso 1 1 calc R
C29 C 0.5199(6) 0.3093(2) 0.0786(5) 0.060(3) Uani 1 1 d .
H29A H 0.5420 0.2919 0.1032 0.090 Uiso 1 1 calc R
H29B H 0.4631 0.3055 0.0581 0.090 Uiso 1 1 calc R
H29C H 0.5232 0.3270 0.1044 0.090 Uiso 1 1 calc R
C30 C 0.8870(6) 0.28892(19) 0.4837(4) 0.042(2) Uani 1 1 d .
C31 C 0.8271(6) 0.2903(2) 0.5179(4) 0.048(2) Uani 1 1 d .
C32 C 0.8545(7) 0.2846(2) 0.5795(4) 0.057(3) Uani 1 1 d .
H32 H 0.8166 0.2856 0.6037 0.068 Uiso 1 1 calc R
C33 C 0.9332(7) 0.2777(2) 0.6062(4) 0.061(3) Uani 1 1 d .
C34 C 0.9887(7) 0.2766(2) 0.5719(4) 0.055(2) Uani 1 1 d .
H34 H 1.0436 0.2720 0.5905 0.066 Uiso 1 1 calc R
C35 C 0.9662(6) 0.2821(2) 0.5103(4) 0.049(2) Uani 1 1 d .
C36 C 0.7407(7) 0.2959(2) 0.4899(4) 0.060(3) Uani 1 1 d .
H36A H 0.7175 0.2785 0.4657 0.090 Uiso 1 1 calc R
H36B H 0.7355 0.3136 0.4641 0.090 Uiso 1 1 calc R
H36C H 0.7117 0.2993 0.5211 0.090 Uiso 1 1 calc R
C37 C 0.9633(9) 0.2728(3) 0.6735(4) 0.092(4) Uani 1 1 d .
H37A H 1.0177 0.2639 0.6823 0.137 Uiso 1 1 calc R
H37B H 0.9263 0.2593 0.6872 0.137 Uiso 1 1 calc R
H37C H 0.9655 0.2920 0.6943 0.137 Uiso 1 1 calc R
C38 C 1.0289(6) 0.2805(2) 0.4740(5) 0.059(3) Uani 1 1 d .
H38A H 1.0185 0.2629 0.4478 0.089 Uiso 1 1 calc R
H38B H 1.0831 0.2790 0.5011 0.089 Uiso 1 1 calc R
H38C H 1.0258 0.2987 0.4495 0.089 Uiso 1 1 calc R
C39 C 0.9641(11) 0.2766(5) 0.2820(10) 0.061(2) Uani 0.526(10) 1 d P
C40 C 0.9709(11) 0.3291(5) 0.2930(10) 0.061(2) Uani 0.526(10) 1 d P
C41 C 0.9260(11) 0.3088(5) 0.1922(10) 0.061(2) Uani 0.526(10) 1 d P
C39A C 0.9427(12) 0.2761(5) 0.2245(11) 0.061(2) Uani 0.474(10) 1 d P
C40A C 0.9823(12) 0.3058(5) 0.3138(11) 0.061(2) Uani 0.474(10) 1 d P
C41A C 0.9385(12) 0.3306(5) 0.2163(11) 0.061(2) Uani 0.474(10) 1 d P
C42 C 0.7619(6) 0.19382(18) 0.2427(4) 0.053(2) Uani 1 1 d .
C43 C 0.8206(8) 0.1740(2) 0.2394(5) 0.063(3) Uani 1 1 d .
H43 H 0.8706 0.1809 0.2327 0.076 Uiso 1 1 calc R
C44 C 0.8073(8) 0.1428(2) 0.2461(5) 0.064(3) Uani 1 1 d .
H44 H 0.8478 0.1288 0.2423 0.077 Uiso 1 1 calc R
C45 C 0.7388(7) 0.1331(2) 0.2577(5) 0.068(3) Uani 1 1 d .
C46 C 0.6769(10) 0.1525(3) 0.2576(9) 0.124(7) Uani 1 1 d .
H46 H 0.6264 0.1455 0.2630 0.149 Uiso 1 1 calc R
C47 C 0.6892(8) 0.1823(3) 0.2495(8) 0.115(6) Uani 1 1 d .
H47 H 0.6456 0.1957 0.2485 0.138 Uiso 1 1 calc R
C48 C 0.8062(7) 0.0750(2) 0.2791(5) 0.069(3) Uani 1 1 d .
H48A H 0.7931 0.0534 0.2769 0.082 Uiso 1 1 calc R
H48B H 0.8261 0.0800 0.2433 0.082 Uiso 1 1 calc R
C49 C 0.8754(6) 0.0804(2) 0.3350(4) 0.055(2) Uani 1 1 d .
H49A H 0.8548 0.0783 0.3714 0.066 Uiso 1 1 calc R
H49B H 0.8963 0.1011 0.3341 0.066 Uiso 1 1 calc R
C50 C 1.0421(6) 0.0662(2) 0.3981(4) 0.050(2) Uani 1 1 d .
C51 C 1.1146(7) 0.0517(2) 0.4059(5) 0.060(3) Uani 1 1 d .
H51 H 1.1182 0.0344 0.3828 0.072 Uiso 1 1 calc R
C52 C 1.1822(7) 0.0618(3) 0.4467(5) 0.069(3) Uani 1 1 d .
H52 H 1.2320 0.0512 0.4526 0.083 Uiso 1 1 calc R
C53 C 1.1777(8) 0.0874(3) 0.4793(5) 0.074(3) Uani 1 1 d .
H53 H 1.2245 0.0947 0.5074 0.089 Uiso 1 1 calc R
C54 C 1.1050(10) 0.1024(3) 0.4707(5) 0.099(5) Uani 1 1 d .
H54 H 1.1019 0.1201 0.4927 0.119 Uiso 1 1 calc R
C55 C 1.0373(8) 0.0919(3) 0.4309(5) 0.081(4) Uani 1 1 d .
H55 H 0.9871 0.1021 0.4258 0.098 Uiso 1 1 calc R
C56 C 0.9180(7) 0.0198(2) 0.3669(4) 0.062(3) Uani 1 1 d .
C57 C 0.8674(7) 0.0009(2) 0.3270(5) 0.068(3) Uani 1 1 d .
H57 H 0.8549 0.0051 0.2853 0.081 Uiso 1 1 calc R
C58 C 0.8351(9) -0.0239(3) 0.3474(7) 0.095(5) Uani 1 1 d .
H58 H 0.8007 -0.0368 0.3194 0.114 Uiso 1 1 calc R
C59 C 0.8512(10) -0.0306(4) 0.4070(8) 0.130(7) Uani 1 1 d .
H59 H 0.8301 -0.0483 0.4205 0.156 Uiso 1 1 calc R
C60 C 0.8988(10) -0.0110(4) 0.4472(8) 0.130(7) Uani 1 1 d .
H60 H 0.9088 -0.0149 0.4890 0.156 Uiso 1 1 calc R
C61 C 0.9321(8) 0.0142(3) 0.4279(6) 0.095(5) Uani 1 1 d .
H61 H 0.9643 0.0275 0.4561 0.114 Uiso 1 1 calc R
C62 C 1.0000 0.0095(3) 0.2500 0.065(4) Uani 1 2 d S
C63 C 0.7757(6) 0.41256(17) 0.2943(4) 0.043(2) Uani 1 1 d .
C64 C 0.7156(6) 0.4238(2) 0.3187(5) 0.056(2) Uani 1 1 d .
H64 H 0.6767 0.4104 0.3275 0.067 Uiso 1 1 calc R
C65 C 0.7102(6) 0.4538(2) 0.3309(5) 0.059(3) Uani 1 1 d .
H65 H 0.6680 0.4612 0.3473 0.070 Uiso 1 1 calc R
C66 C 0.7676(6) 0.47283(18) 0.3186(4) 0.046(2) Uani 1 1 d .
C67 C 0.8288(6) 0.46247(19) 0.2951(5) 0.054(2) Uani 1 1 d .
H67 H 0.8683 0.4759 0.2874 0.065 Uiso 1 1 calc R
C68 C 0.8326(6) 0.43197(19) 0.2826(5) 0.054(2) Uani 1 1 d .
H68 H 0.8748 0.4246 0.2660 0.065 Uiso 1 1 calc R
C69 C 0.8382(7) 0.5304(2) 0.3171(5) 0.062(3) Uani 1 1 d .
H69A H 0.8471 0.5217 0.2796 0.074 Uiso 1 1 calc R
H69B H 0.8236 0.5517 0.3091 0.074 Uiso 1 1 calc R
C70 C 0.9157(7) 0.5286(2) 0.3648(4) 0.061(3) Uani 1 1 d .
H70A H 0.9383 0.5081 0.3661 0.073 Uiso 1 1 calc R
H70B H 0.9050 0.5330 0.4043 0.073 Uiso 1 1 calc R
C71 C 1.0822(8) 0.5450(2) 0.4043(5) 0.068(3) Uani 1 1 d .
C72 C 1.1514(8) 0.5374(3) 0.3852(6) 0.093(4) Uani 1 1 d .
H72 H 1.1501 0.5376 0.3437 0.111 Uiso 1 1 calc R
C73 C 1.2216(9) 0.5296(4) 0.4267(7) 0.105(5) Uani 1 1 d .
H73 H 1.2690 0.5247 0.4139 0.125 Uiso 1 1 calc R
C74 C 1.2231(11) 0.5289(4) 0.4884(8) 0.115(6) Uani 1 1 d .
H74 H 1.2714 0.5235 0.5172 0.138 Uiso 1 1 calc R
C75 C 1.1530(11) 0.5362(4) 0.5068(6) 0.103(5) Uani 1 1 d .
H75 H 1.1536 0.5351 0.5482 0.124 Uiso 1 1 calc R
C76 C 1.0835(8) 0.5448(3) 0.4661(5) 0.081(3) Uani 1 1 d .
H76 H 1.0369 0.5506 0.4791 0.098 Uiso 1 1 calc R
C77 C 0.9638(7) 0.5913(2) 0.3802(4) 0.059(3) Uani 1 1 d .
C78 C 1.0202(7) 0.6146(2) 0.3866(5) 0.064(3) Uani 1 1 d .
H78 H 1.0710 0.6111 0.3776 0.077 Uiso 1 1 calc R
C79 C 1.0034(7) 0.6423(2) 0.4058(4) 0.064(3) Uani 1 1 d .
H79 H 1.0433 0.6576 0.4117 0.076 Uiso 1 1 calc R
C80 C 0.9278(9) 0.6482(3) 0.4166(5) 0.081(4) Uani 1 1 d .
H80 H 0.9153 0.6676 0.4285 0.097 Uiso 1 1 calc R
C81 C 0.8718(9) 0.6257(3) 0.4099(6) 0.092(4) Uani 1 1 d .
H81 H 0.8201 0.6294 0.4171 0.111 Uiso 1 1 calc R
C82 C 0.8913(8) 0.5974(3) 0.3923(5) 0.080(4) Uani 1 1 d .
H82 H 0.8524 0.5818 0.3888 0.096 Uiso 1 1 calc R
C83 C 1.0000 0.5973(3) 0.2500 0.052(3) Uani 1 2 d S
O3 O 0.9058(10) 0.5633(3) 0.5271(7) 0.075(4) Uani 0.50 1 d P
C85 C 0.9346(16) 0.5901(6) 0.5547(11) 0.083(8) Uani 0.50 1 d P
H85A H 0.9032 0.6069 0.5322 0.100 Uiso 0.50 1 calc PR
H85B H 0.9921 0.5927 0.5537 0.100 Uiso 0.50 1 calc PR
C86 C 0.9046(19) 0.5430(5) 0.5721(13) 0.098(9) Uani 0.50 1 d P
H86A H 0.9552 0.5311 0.5812 0.117 Uiso 0.50 1 calc PR
H86B H 0.8582 0.5291 0.5590 0.117 Uiso 0.50 1 calc PR
C87 C 0.8967(19) 0.5599(6) 0.6279(11) 0.091(8) Uani 0.50 1 d P
H87A H 0.8395 0.5606 0.6304 0.109 Uiso 0.50 1 calc PR
H87B H 0.9298 0.5503 0.6647 0.109 Uiso 0.50 1 calc PR
C88 C 0.9279(18) 0.5910(8) 0.6201(15) 0.109(11) Uani 0.50 1 d P
H88A H 0.9813 0.5946 0.6482 0.131 Uiso 0.50 1 calc PR
H88B H 0.8891 0.6066 0.6260 0.131 Uiso 0.50 1 calc PR
C89 C 0.3172(18) 0.6035(5) 0.5093(10) 0.126(6) Uani 0.50 1 d PG
C90 C 0.2491(13) 0.6104(6) 0.4616(12) 0.126(6) Uani 0.50 1 d PG
C91 C 0.2722(15) 0.6335(6) 0.4267(9) 0.126(6) Uani 0.50 1 d PG
C92 C 0.3545(16) 0.6409(5) 0.4529(12) 0.126(6) Uani 0.50 1 d PG
C93 C 0.3823(12) 0.6224(6) 0.5040(10) 0.126(6) Uani 0.50 1 d PG
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -2.5280 0.5964 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
C62 Rh1 P2 93.54(6) . 2_755
C62 Rh1 P2 93.54(6) . .
P2 Rh1 P2 172.92(12) 2_755 .
C62 Rh1 Cl1 180.0 . .
P2 Rh1 Cl1 86.46(6) 2_755 .
P2 Rh1 Cl1 86.46(6) . .
C83 Rh2 P1 90.48(6) . 2_755
C83 Rh2 P1 90.48(6) . .
P1 Rh2 P1 179.04(13) 2_755 .
C83 Rh2 Cl2 180.000(1) . .
P1 Rh2 Cl2 89.52(6) 2_755 .
P1 Rh2 Cl2 89.52(6) . .
N2 Zn1 N1 88.4(2) . .
N2 Zn1 N3 88.7(2) . .
N1 Zn1 N3 162.7(3) . .
N2 Zn1 N4 162.9(3) . .
N1 Zn1 N4 89.0(2) . .
N3 Zn1 N4 88.8(2) . .
N2 Zn1 N5 100.2(2) . .
N1 Zn1 N5 100.8(2) . .
N3 Zn1 N5 96.5(2) . .
N4 Zn1 N5 96.9(2) . .
C48 S1 C45 104.4(6) . .
C66 S2 C69 104.4(5) . .
C71 P1 C77 102.1(5) . .
C71 P1 C70 102.0(5) . .
C77 P1 C70 104.8(5) . .
C71 P1 Rh2 114.9(4) . .
C77 P1 Rh2 116.9(3) . .
C70 P1 Rh2 114.3(3) . .
C50 P2 C56 105.8(4) . .
C50 P2 C49 105.5(5) . .
C56 P2 C49 101.3(5) . .
C50 P2 Rh1 109.6(3) . .
C56 P2 Rh1 119.4(4) . .
C49 P2 Rh1 114.1(3) . .
C18 N1 C1 106.9(6) . .
C18 N1 Zn1 126.0(5) . .
C1 N1 Zn1 127.1(5) . .
C3 N2 C6 105.8(6) . .
C3 N2 Zn1 127.0(5) . .
C6 N2 Zn1 126.6(5) . .
C8 N3 C11 106.8(6) . .
C8 N3 Zn1 126.7(5) . .
C11 N3 Zn1 125.9(5) . .
C16 N4 C13 106.8(6) . .
C16 N4 Zn1 126.5(5) . .
C13 N4 Zn1 125.9(5) . .
C40A N5 C41 138.3(12) . .
C40A N5 C39 61.2(12) . .
C41 N5 C39 114.8(12) . .
C40A N5 C40 45.5(11) . .
C41 N5 C40 110.4(12) . .
C39 N5 C40 105.2(13) . .
C40A N5 C39A 107.8(13) . .
C41 N5 C39A 66.7(12) . .
C39 N5 C39A 51.0(12) . .
C40 N5 C39A 139.1(12) . .
C40A N5 C41A 110.5(13) . .
C41 N5 C41A 43.9(11) . .
C39 N5 C41A 141.5(11) . .
C40 N5 C41A 69.1(12) . .
C39A N5 C41A 107.5(13) . .
C40A N5 Zn1 111.1(9) . .
C41 N5 Zn1 109.4(8) . .
C39 N5 Zn1 107.1(8) . .
C40 N5 Zn1 109.7(8) . .
C39A N5 Zn1 109.3(8) . .
C41A N5 Zn1 110.5(8) . .
N1 C1 C2 126.1(7) . .
N1 C1 C20 109.1(7) . .
C2 C1 C20 124.9(7) . .
C3 C2 C1 123.8(7) . .
C3 C2 C21 118.2(7) . .
C1 C2 C21 117.9(7) . .
N2 C3 C2 126.3(7) . .
N2 C3 C4 110.9(7) . .
C2 C3 C4 122.8(8) . .
C5 C4 C3 105.8(7) . .
C5 C4 H4 127.1 . .
C3 C4 H4 127.1 . .
C4 C5 C6 107.4(7) . .
C4 C5 H5 126.3 . .
C6 C5 H5 126.3 . .
N2 C6 C5 110.0(7) . .
N2 C6 C7 125.3(7) . .
C5 C6 C7 124.6(7) . .
C8 C7 C6 124.5(7) . .
C8 C7 C42 115.1(7) . .
C6 C7 C42 120.1(8) . .
N3 C8 C7 126.3(7) . .
N3 C8 C9 109.7(7) . .
C7 C8 C9 124.0(7) . .
C10 C9 C8 107.0(7) . .
C10 C9 H9 126.5 . .
C8 C9 H9 126.5 . .
C9 C10 C11 107.3(7) . .
C9 C10 H10 126.3 . .
C11 C10 H10 126.3 . .
N3 C11 C12 126.5(7) . .
N3 C11 C10 109.1(7) . .
C12 C11 C10 124.4(7) . .
C11 C12 C13 124.6(7) . .
C11 C12 C30 116.8(7) . .
C13 C12 C30 118.6(7) . .
N4 C13 C12 126.0(7) . .
N4 C13 C14 109.5(7) . .
C12 C13 C14 124.4(7) . .
C15 C14 C13 107.5(7) . .
C15 C14 H14 126.2 . .
C13 C14 H14 126.2 . .
C14 C15 C16 107.3(7) . .
C14 C15 H15 126.3 . .
C16 C15 H15 126.3 . .
N4 C16 C17 125.7(7) . .
N4 C16 C15 108.9(7) . .
C17 C16 C15 125.5(8) . .
C16 C17 C18 125.2(7) . .
C16 C17 C63 117.9(7) . .
C18 C17 C63 116.8(7) . .
N1 C18 C17 126.1(7) . .
N1 C18 C19 108.8(7) . .
C17 C18 C19 125.1(7) . .
C20 C19 C18 107.5(7) . .
C20 C19 H19 126.2 . .
C18 C19 H19 126.2 . .
C19 C20 C1 107.8(8) . .
C19 C20 H20 126.1 . .
C1 C20 H20 126.1 . .
C26 C21 C22 119.7(8) . .
C26 C21 C2 120.4(8) . .
C22 C21 C2 120.0(8) . .
C23 C22 C21 118.2(9) . .
C23 C22 C27 121.0(9) . .
C21 C22 C27 120.8(8) . .
C24 C23 C22 122.8(9) . .
C24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
C23 C24 C25 117.7(9) . .
C23 C24 C28 122.6(11) . .
C25 C24 C28 119.7(11) . .
C24 C25 C26 122.7(10) . .
C24 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C21 C26 C25 118.9(9) . .
C21 C26 C29 120.9(8) . .
C25 C26 C29 120.2(9) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C35 C30 C31 121.3(8) . .
C35 C30 C12 121.7(8) . .
C31 C30 C12 116.9(8) . .
C32 C31 C30 116.3(9) . .
C32 C31 C36 121.4(9) . .
C30 C31 C36 122.3(8) . .
C33 C32 C31 122.8(9) . .
C33 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
C32 C33 C34 119.2(9) . .
C32 C33 C37 122.6(10) . .
C34 C33 C37 118.2(11) . .
C33 C34 C35 121.5(10) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C30 C35 C34 119.0(9) . .
C30 C35 C38 121.1(8) . .
C34 C35 C38 119.9(9) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N5 C39 C39A 108.7(15) . 2_755
N5 C40 C41A 109.1(15) . 2_755
N5 C40 C41 94.1(12) . 2_755
C41A C40 C41 35.4(10) 2_755 2_755
N5 C41 C40A 108.5(16) . 2_755
N5 C41 C40 96.7(13) . 2_755
C40A C41 C40 36.3(10) 2_755 2_755
N5 C39A C39 109.5(16) . 2_755
N5 C39A C39A 90.1(12) . 2_755
C39 C39A C39A 39.4(10) 2_755 2_755
N5 C40A C41 111.2(17) . 2_755
N5 C40A C41A 93.0(14) . 2_755
C41 C40A C41A 34.0(10) 2_755 2_755
N5 C41A C40 109.2(16) . 2_755
N5 C41A C40A 89.0(13) . 2_755
C40 C41A C40A 34.9(10) 2_755 2_755
C43 C42 C47 117.2(10) . .
C43 C42 C7 123.5(10) . .
C47 C42 C7 118.9(10) . .
C42 C43 C44 119.6(11) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 120.7(11) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 120.4(11) . .
C44 C45 S1 127.2(9) . .
C46 C45 S1 112.4(10) . .
C47 C46 C45 118.4(15) . .
C47 C46 H46 120.8 . .
C45 C46 H46 120.8 . .
C46 C47 C42 123.3(14) . .
C46 C47 H47 118.3 . .
C42 C47 H47 118.3 . .
C49 C48 S1 116.2(8) . .
C49 C48 H48A 108.2 . .
S1 C48 H48A 108.2 . .
C49 C48 H48B 108.2 . .
S1 C48 H48B 108.2 . .
H48A C48 H48B 107.4 . .
C48 C49 P2 110.3(7) . .
C48 C49 H49A 109.6 . .
P2 C49 H49A 109.6 . .
C48 C49 H49B 109.6 . .
P2 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C51 C50 C55 119.6(10) . .
C51 C50 P2 117.6(7) . .
C55 C50 P2 122.4(8) . .
C50 C51 C52 120.8(10) . .
C50 C51 H51 119.6 . .
C52 C51 H51 119.6 . .
C51 C52 C53 119.7(12) . .
C51 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C54 C53 C52 119.5(11) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C55 C54 C53 120.6(11) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C50 119.7(12) . .
C54 C55 H55 120.1 . .
C50 C55 H55 120.1 . .
C57 C56 C61 119.0(10) . .
C57 C56 P2 118.9(7) . .
C61 C56 P2 121.9(9) . .
C58 C57 C56 120.3(11) . .
C58 C57 H57 119.9 . .
C56 C57 H57 119.9 . .
C59 C58 C57 121.5(14) . .
C59 C58 H58 119.2 . .
C57 C58 H58 119.2 . .
C58 C59 C60 118.4(13) . .
C58 C59 H59 120.8 . .
C60 C59 H59 120.8 . .
C61 C60 C59 121.2(14) . .
C61 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C60 C61 C56 119.4(14) . .
C60 C61 H61 120.3 . .
C56 C61 H61 120.3 . .
O1 C62 Rh1 180.0 . .
C68 C63 C64 118.7(8) . .
C68 C63 C17 121.4(8) . .
C64 C63 C17 119.7(8) . .
C65 C64 C63 122.1(9) . .
C65 C64 H64 119.0 . .
C63 C64 H64 119.0 . .
C66 C65 C64 118.3(9) . .
C66 C65 H65 120.9 . .
C64 C65 H65 120.9 . .
C67 C66 C65 121.3(8) . .
C67 C66 S2 124.3(7) . .
C65 C66 S2 114.3(7) . .
C66 C67 C68 119.4(9) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C63 C68 C67 120.2(9) . .
C63 C68 H68 119.9 . .
C67 C68 H68 119.9 . .
C70 C69 S2 114.0(7) . .
C70 C69 H69A 108.7 . .
S2 C69 H69A 108.7 . .
C70 C69 H69B 108.7 . .
S2 C69 H69B 108.7 . .
H69A C69 H69B 107.6 . .
C69 C70 P1 110.2(7) . .
C69 C70 H70A 109.6 . .
P1 C70 H70A 109.6 . .
C69 C70 H70B 109.6 . .
P1 C70 H70B 109.6 . .
H70A C70 H70B 108.1 . .
C72 C71 C76 120.6(12) . .
C72 C71 P1 119.8(9) . .
C76 C71 P1 119.6(10) . .
C73 C72 C71 119.8(14) . .
C73 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
C72 C73 C74 120.0(16) . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C75 C74 C73 119.6(15) . .
C75 C74 H74 120.2 . .
C73 C74 H74 120.2 . .
C76 C75 C74 120.9(14) . .
C76 C75 H75 119.5 . .
C74 C75 H75 119.5 . .
C75 C76 C71 119.0(14) . .
C75 C76 H76 120.5 . .
C71 C76 H76 120.5 . .
C82 C77 C78 117.7(10) . .
C82 C77 P1 124.7(8) . .
C78 C77 P1 117.4(9) . .
C79 C78 C77 121.0(11) . .
C79 C78 H78 119.5 . .
C77 C78 H78 119.5 . .
C78 C79 C80 120.1(10) . .
C78 C79 H79 119.9 . .
C80 C79 H79 119.9 . .
C81 C80 C79 119.5(11) . .
C81 C80 H80 120.3 . .
C79 C80 H80 120.3 . .
C80 C81 C82 119.4(13) . .
C80 C81 H81 120.3 . .
C82 C81 H81 120.3 . .
C77 C82 C81 122.3(11) . .
C77 C82 H82 118.9 . .
C81 C82 H82 118.9 . .
O2 C83 Rh2 180.000(2) . .
C86 O3 C85 107.1(19) . .
O3 C85 C88 111(2) . .
O3 C85 H85A 109.3 . .
C88 C85 H85A 109.3 . .
O3 C85 H85B 109.3 . .
C88 C85 H85B 109.3 . .
H85A C85 H85B 108.0 . .
O3 C86 C87 109(2) . .
O3 C86 H86A 109.9 . .
C87 C86 H86A 109.9 . .
O3 C86 H86B 109.9 . .
C87 C86 H86B 109.9 . .
H86A C86 H86B 108.3 . .
C88 C87 C86 104(2) . .
C88 C87 H87A 110.9 . .
C86 C87 H87A 110.9 . .
C88 C87 H87B 110.9 . .
C86 C87 H87B 110.9 . .
H87A C87 H87B 108.9 . .
C87 C88 C85 102(2) . .
C87 C88 H88A 111.4 . .
C85 C88 H88A 111.4 . .
C87 C88 H88B 111.4 . .
C85 C88 H88B 111.4 . .
H88A C88 H88B 109.3 . .
C90 C89 C93 108.0 . .
C89 C90 C91 108.0 . .
C92 C91 C90 108.0 . .
C93 C92 C91 108.0 . .
C92 C93 C89 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C62 1.815(15) .
Rh1 P2 2.303(2) 2_755
Rh1 P2 2.303(2) .
Rh1 Cl1 2.345(3) .
Rh2 C83 1.836(14) .
Rh2 P1 2.337(3) 2_755
Rh2 P1 2.337(3) .
Rh2 Cl2 2.374(3) .
Zn1 N2 2.063(6) .
Zn1 N1 2.064(6) .
Zn1 N3 2.065(6) .
Zn1 N4 2.066(6) .
Zn1 N5 2.209(7) .
S1 C48 1.778(12) .
S1 C45 1.803(11) .
S2 C66 1.789(8) .
S2 C69 1.805(11) .
P1 C71 1.822(12) .
P1 C77 1.835(11) .
P1 C70 1.843(10) .
P2 C50 1.821(9) .
P2 C56 1.842(10) .
P2 C49 1.845(10) .
O1 C62 1.142(18) .
O2 C83 1.086(15) .
N1 C18 1.370(10) .
N1 C1 1.371(10) .
N2 C3 1.359(10) .
N2 C6 1.369(10) .
N3 C8 1.361(10) .
N3 C11 1.370(10) .
N4 C16 1.367(10) .
N4 C13 1.373(10) .
N5 C40A 1.46(3) .
N5 C41 1.46(2) .
N5 C39 1.47(2) .
N5 C40 1.50(2) .
N5 C39A 1.51(2) .
N5 C41A 1.52(2) .
C1 C2 1.413(11) .
C1 C20 1.437(11) .
C2 C3 1.410(11) .
C2 C21 1.490(11) .
C3 C4 1.435(11) .
C4 C5 1.358(12) .
C4 H4 0.9500 .
C5 C6 1.425(12) .
C5 H5 0.9500 .
C6 C7 1.426(12) .
C7 C8 1.401(12) .
C7 C42 1.475(11) .
C8 C9 1.441(11) .
C9 C10 1.340(12) .
C9 H9 0.9500 .
C10 C11 1.443(11) .
C10 H10 0.9500 .
C11 C12 1.401(11) .
C12 C13 1.402(11) .
C12 C30 1.500(11) .
C13 C14 1.443(12) .
C14 C15 1.329(12) .
C14 H14 0.9500 .
C15 C16 1.462(12) .
C15 H15 0.9500 .
C16 C17 1.392(12) .
C17 C18 1.415(12) .
C17 C63 1.497(11) .
C18 C19 1.446(12) .
C19 C20 1.327(12) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.384(13) .
C21 C22 1.413(13) .
C22 C23 1.401(13) .
C22 C27 1.502(15) .
C23 C24 1.362(15) .
C23 H23 0.9500 .
C24 C25 1.373(15) .
C24 C28 1.531(15) .
C25 C26 1.399(13) .
C25 H25 0.9500 .
C26 C29 1.522(14) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.369(13) .
C30 C31 1.433(13) .
C31 C32 1.402(13) .
C31 C36 1.474(14) .
C32 C33 1.363(15) .
C32 H32 0.9500 .
C33 C34 1.372(15) .
C33 C37 1.522(13) .
C34 C35 1.397(12) .
C34 H34 0.9500 .
C35 C38 1.508(14) .
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 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C39A 1.63(2) 2_755
C40 C41A 1.61(3) 2_755
C40 C41 1.93(3) 2_755
C41 C40A 1.60(3) 2_755
C41 C40 1.93(3) 2_755
C39A C39 1.63(2) 2_755
C39A C39A 2.01(4) 2_755
C40A C41 1.60(3) 2_755
C40A C41A 2.00(3) 2_755
C41A C40 1.61(3) 2_755
C41A C40A 2.00(3) 2_755
C42 C43 1.350(14) .
C42 C47 1.383(17) .
C43 C44 1.427(14) .
C43 H43 0.9500 .
C44 C45 1.330(16) .
C44 H44 0.9500 .
C45 C46 1.365(19) .
C46 C47 1.364(16) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.535(14) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.365(14) .
C50 C55 1.384(14) .
C51 C52 1.369(15) .
C51 H51 0.9500 .
C52 C53 1.379(16) .
C52 H52 0.9500 .
C53 C54 1.376(19) .
C53 H53 0.9500 .
C54 C55 1.366(17) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.380(15) .
C56 C61 1.388(15) .
C57 C58 1.370(15) .
C57 H57 0.9500 .
C58 C59 1.36(2) .
C58 H58 0.9500 .
C59 C60 1.38(2) .
C59 H59 0.9500 .
C60 C61 1.381(18) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C63 C68 1.375(13) .
C63 C64 1.377(13) .
C64 C65 1.376(13) .
C64 H64 0.9500 .
C65 C66 1.376(14) .
C65 H65 0.9500 .
C66 C67 1.365(13) .
C67 C68 1.397(12) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.496(14) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.394(18) .
C71 C76 1.416(16) .
C72 C73 1.378(19) .
C72 H72 0.9500 .
C73 C74 1.41(2) .
C73 H73 0.9500 .
C74 C75 1.40(2) .
C74 H74 0.9500 .
C75 C76 1.372(19) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C82 1.359(16) .
C77 C78 1.397(14) .
C78 C79 1.370(15) .
C78 H78 0.9500 .
C79 C80 1.393(17) .
C79 H79 0.9500 .
C80 C81 1.364(17) .
C80 H80 0.9500 .
C81 C82 1.393(17) .
C81 H81 0.9500 .
C82 H82 0.9500 .
O3 C86 1.38(3) .
O3 C85 1.39(3) .
C85 C88 1.54(4) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.52(4) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.51(4) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 C90 1.4200 .
C89 C93 1.4200 .
C90 C91 1.4200 .
C91 C92 1.4200 .
C92 C93 1.4200 .
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
C83 Rh2 P1 C71 -106.7(4) . .
P1 Rh2 P1 C71 73.3(4) 2_755 .
Cl2 Rh2 P1 C71 73.3(4) . .
C83 Rh2 P1 C77 13.0(4) . .
P1 Rh2 P1 C77 -167.1(4) 2_755 .
Cl2 Rh2 P1 C77 -167.0(4) . .
C83 Rh2 P1 C70 135.9(4) . .
P1 Rh2 P1 C70 -44.2(4) 2_755 .
Cl2 Rh2 P1 C70 -44.1(4) . .
C62 Rh1 P2 C50 108.3(3) . .
P2 Rh1 P2 C50 -71.7(3) 2_755 .
Cl1 Rh1 P2 C50 -71.7(3) . .
C62 Rh1 P2 C56 -13.8(4) . .
P2 Rh1 P2 C56 166.2(4) 2_755 .
Cl1 Rh1 P2 C56 166.2(4) . .
C62 Rh1 P2 C49 -133.7(4) . .
P2 Rh1 P2 C49 46.3(4) 2_755 .
Cl1 Rh1 P2 C49 46.3(4) . .
N2 Zn1 N1 C18 173.5(7) . .
N3 Zn1 N1 C18 93.3(10) . .
N4 Zn1 N1 C18 10.4(7) . .
N5 Zn1 N1 C18 -86.4(7) . .
N2 Zn1 N1 C1 -7.9(7) . .
N3 Zn1 N1 C1 -88.2(10) . .
N4 Zn1 N1 C1 -171.1(7) . .
N5 Zn1 N1 C1 92.1(7) . .
N1 Zn1 N2 C3 12.6(7) . .
N3 Zn1 N2 C3 175.6(7) . .
N4 Zn1 N2 C3 94.0(10) . .
N5 Zn1 N2 C3 -88.1(7) . .
N1 Zn1 N2 C6 -177.1(7) . .
N3 Zn1 N2 C6 -14.1(7) . .
N4 Zn1 N2 C6 -95.7(10) . .
N5 Zn1 N2 C6 82.2(7) . .
N2 Zn1 N3 C8 13.0(7) . .
N1 Zn1 N3 C8 93.2(10) . .
N4 Zn1 N3 C8 176.1(7) . .
N5 Zn1 N3 C8 -87.1(7) . .
N2 Zn1 N3 C11 -177.3(7) . .
N1 Zn1 N3 C11 -97.1(10) . .
N4 Zn1 N3 C11 -14.2(7) . .
N5 Zn1 N3 C11 82.6(7) . .
N2 Zn1 N4 C16 -95.1(10) . .
N1 Zn1 N4 C16 -13.8(7) . .
N3 Zn1 N4 C16 -176.6(7) . .
N5 Zn1 N4 C16 87.0(7) . .
N2 Zn1 N4 C13 97.1(10) . .
N1 Zn1 N4 C13 178.4(7) . .
N3 Zn1 N4 C13 15.5(7) . .
N5 Zn1 N4 C13 -80.8(7) . .
N2 Zn1 N5 C40A -144.0(10) . .
N1 Zn1 N5 C40A 125.7(10) . .
N3 Zn1 N5 C40A -54.2(10) . .
N4 Zn1 N5 C40A 35.3(10) . .
N2 Zn1 N5 C41 46.0(10) . .
N1 Zn1 N5 C41 -44.3(10) . .
N3 Zn1 N5 C41 135.8(10) . .
N4 Zn1 N5 C41 -134.6(10) . .
N2 Zn1 N5 C39 -79.0(10) . .
N1 Zn1 N5 C39 -169.3(10) . .
N3 Zn1 N5 C39 10.8(10) . .
N4 Zn1 N5 C39 100.4(10) . .
N2 Zn1 N5 C40 167.2(9) . .
N1 Zn1 N5 C40 77.0(10) . .
N3 Zn1 N5 C40 -102.9(10) . .
N4 Zn1 N5 C40 -13.4(10) . .
N2 Zn1 N5 C39A -25.2(10) . .
N1 Zn1 N5 C39A -115.5(10) . .
N3 Zn1 N5 C39A 64.6(10) . .
N4 Zn1 N5 C39A 154.2(10) . .
N2 Zn1 N5 C41A 92.9(11) . .
N1 Zn1 N5 C41A 2.6(11) . .
N3 Zn1 N5 C41A -177.3(11) . .
N4 Zn1 N5 C41A -87.7(11) . .
C18 N1 C1 C2 -179.2(8) . .
Zn1 N1 C1 C2 2.1(12) . .
C18 N1 C1 C20 0.8(9) . .
Zn1 N1 C1 C20 -177.9(6) . .
N1 C1 C2 C3 3.4(14) . .
C20 C1 C2 C3 -176.6(9) . .
N1 C1 C2 C21 178.4(8) . .
C20 C1 C2 C21 -1.7(13) . .
C6 N2 C3 C2 176.0(8) . .
Zn1 N2 C3 C2 -12.0(12) . .
C6 N2 C3 C4 -1.7(9) . .
Zn1 N2 C3 C4 170.3(6) . .
C1 C2 C3 N2 1.8(14) . .
C21 C2 C3 N2 -173.1(8) . .
C1 C2 C3 C4 179.3(8) . .
C21 C2 C3 C4 4.4(13) . .
N2 C3 C4 C5 1.3(10) . .
C2 C3 C4 C5 -176.5(8) . .
C3 C4 C5 C6 -0.4(10) . .
C3 N2 C6 C5 1.4(9) . .
Zn1 N2 C6 C5 -170.6(6) . .
C3 N2 C6 C7 -175.9(8) . .
Zn1 N2 C6 C7 12.1(12) . .
C4 C5 C6 N2 -0.6(10) . .
C4 C5 C6 C7 176.7(9) . .
N2 C6 C7 C8 -3.2(14) . .
C5 C6 C7 C8 179.9(9) . .
N2 C6 C7 C42 170.4(9) . .
C5 C6 C7 C42 -6.5(14) . .
C11 N3 C8 C7 178.9(9) . .
Zn1 N3 C8 C7 -9.8(13) . .
C11 N3 C8 C9 -0.7(9) . .
Zn1 N3 C8 C9 170.6(6) . .
C6 C7 C8 N3 2.0(15) . .
C42 C7 C8 N3 -171.9(9) . .
C6 C7 C8 C9 -178.4(8) . .
C42 C7 C8 C9 7.7(13) . .
N3 C8 C9 C10 0.4(10) . .
C7 C8 C9 C10 -179.2(9) . .
C8 C9 C10 C11 0.0(10) . .
C8 N3 C11 C12 -178.4(8) . .
Zn1 N3 C11 C12 10.2(12) . .
C8 N3 C11 C10 0.7(10) . .
Zn1 N3 C11 C10 -170.7(6) . .
C9 C10 C11 N3 -0.5(10) . .
C9 C10 C11 C12 178.7(8) . .
N3 C11 C12 C13 -1.2(14) . .
C10 C11 C12 C13 179.8(8) . .
N3 C11 C12 C30 177.0(8) . .
C10 C11 C12 C30 -2.1(13) . .
C16 N4 C13 C12 177.2(8) . .
Zn1 N4 C13 C12 -13.0(12) . .
C16 N4 C13 C14 -0.4(9) . .
Zn1 N4 C13 C14 169.4(6) . .
C11 C12 C13 N4 2.7(14) . .
C30 C12 C13 N4 -175.4(8) . .
C11 C12 C13 C14 179.9(8) . .
C30 C12 C13 C14 1.8(13) . .
N4 C13 C14 C15 0.0(11) . .
C12 C13 C14 C15 -177.7(8) . .
C13 C14 C15 C16 0.4(10) . .
C13 N4 C16 C17 -178.7(8) . .
Zn1 N4 C16 C17 11.6(12) . .
C13 N4 C16 C15 0.6(9) . .
Zn1 N4 C16 C15 -169.1(6) . .
C14 C15 C16 N4 -0.7(10) . .
C14 C15 C16 C17 178.7(9) . .
N4 C16 C17 C18 -0.5(14) . .
C15 C16 C17 C18 -179.8(8) . .
N4 C16 C17 C63 175.2(8) . .
C15 C16 C17 C63 -4.1(13) . .
C1 N1 C18 C17 176.7(8) . .
Zn1 N1 C18 C17 -4.5(12) . .
C1 N1 C18 C19 -0.8(9) . .
Zn1 N1 C18 C19 177.9(6) . .
C16 C17 C18 N1 -3.2(14) . .
C63 C17 C18 N1 -179.0(8) . .
C16 C17 C18 C19 173.9(9) . .
C63 C17 C18 C19 -1.9(13) . .
N1 C18 C19 C20 0.5(11) . .
C17 C18 C19 C20 -177.0(9) . .
C18 C19 C20 C1 0.0(11) . .
N1 C1 C20 C19 -0.5(11) . .
C2 C1 C20 C19 179.5(9) . .
C3 C2 C21 C26 85.9(10) . .
C1 C2 C21 C26 -89.3(10) . .
C3 C2 C21 C22 -93.7(10) . .
C1 C2 C21 C22 91.1(10) . .
C26 C21 C22 C23 -0.6(13) . .
C2 C21 C22 C23 178.9(8) . .
C26 C21 C22 C27 177.7(9) . .
C2 C21 C22 C27 -2.7(14) . .
C21 C22 C23 C24 1.3(16) . .
C27 C22 C23 C24 -177.0(11) . .
C22 C23 C24 C25 -1.7(17) . .
C22 C23 C24 C28 178.0(11) . .
C23 C24 C25 C26 1.3(16) . .
C28 C24 C25 C26 -178.4(11) . .
C22 C21 C26 C25 0.4(13) . .
C2 C21 C26 C25 -179.2(8) . .
C22 C21 C26 C29 178.9(8) . .
C2 C21 C26 C29 -0.6(12) . .
C24 C25 C26 C21 -0.7(14) . .
C24 C25 C26 C29 -179.3(9) . .
C11 C12 C30 C35 80.1(11) . .
C13 C12 C30 C35 -101.7(10) . .
C11 C12 C30 C31 -96.8(10) . .
C13 C12 C30 C31 81.4(10) . .
C35 C30 C31 C32 0.6(13) . .
C12 C30 C31 C32 177.5(8) . .
C35 C30 C31 C36 -176.4(9) . .
C12 C30 C31 C36 0.5(13) . .
C30 C31 C32 C33 -0.9(14) . .
C36 C31 C32 C33 176.1(10) . .
C31 C32 C33 C34 1.0(16) . .
C31 C32 C33 C37 177.3(10) . .
C32 C33 C34 C35 -0.8(15) . .
C37 C33 C34 C35 -177.2(10) . .
C31 C30 C35 C34 -0.3(13) . .
C12 C30 C35 C34 -177.1(8) . .
C31 C30 C35 C38 179.7(8) . .
C12 C30 C35 C38 2.9(13) . .
C33 C34 C35 C30 0.4(14) . .
C33 C34 C35 C38 -179.6(9) . .
C40A N5 C39 C39A -76.2(18) . 2_755
C41 N5 C39 C39A 57(2) . 2_755
C40 N5 C39 C39A -64.5(19) . 2_755
C39A N5 C39 C39A 77.5(18) . 2_755
C41A N5 C39 C39A 11(3) . 2_755
Zn1 N5 C39 C39A 178.8(13) . 2_755
C40A N5 C40 C41A 82.5(19) . 2_755
C41 N5 C40 C41A -56.3(18) . 2_755
C39 N5 C40 C41A 68.1(18) . 2_755
C39A N5 C40 C41A 21(3) . 2_755
C41A N5 C40 C41A -71.8(15) . 2_755
Zn1 N5 C40 C41A -177.0(13) . 2_755
C40A N5 C40 C41 49.6(14) . 2_755
C41 N5 C40 C41 -89.1(12) . 2_755
C39 N5 C40 C41 35.3(14) . 2_755
C39A N5 C40 C41 -12(2) . 2_755
C41A N5 C40 C41 -104.6(13) . 2_755
Zn1 N5 C40 C41 150.2(8) . 2_755
C40A N5 C41 C40A 20(2) . 2_755
C39 N5 C41 C40A -53.5(19) . 2_755
C40 N5 C41 C40A 65.3(17) . 2_755
C39A N5 C41 C40A -70.6(16) . 2_755
C41A N5 C41 C40A 86.3(19) . 2_755
Zn1 N5 C41 C40A -173.9(12) . 2_755
C40A N5 C41 C40 -15(2) . 2_755
C39 N5 C41 C40 -88.8(14) . 2_755
C40 N5 C41 C40 30.0(13) . 2_755
C39A N5 C41 C40 -105.9(13) . 2_755
C41A N5 C41 C40 51.0(14) . 2_755
Zn1 N5 C41 C40 150.8(8) . 2_755
C40A N5 C39A C39 -59(2) . 2_755
C41 N5 C39A C39 76.3(17) . 2_755
C39 N5 C39A C39 -83.5(18) . 2_755
C40 N5 C39A C39 -18(3) . 2_755
C41A N5 C39A C39 60(2) . 2_755
Zn1 N5 C39A C39 179.8(13) . 2_755
C40A N5 C39A C39A -24.4(16) . 2_755
C41 N5 C39A C39A 111.3(14) . 2_755
C39 N5 C39A C39A -48.4(13) . 2_755
C40 N5 C39A C39A 17(2) . 2_755
C41A N5 C39A C39A 94.8(15) . 2_755
Zn1 N5 C39A C39A -145.2(9) . 2_755
C41 N5 C40A C41 -10(2) . 2_755
C39 N5 C40A C41 85.5(17) . 2_755
C40 N5 C40A C41 -78.6(19) . 2_755
C39A N5 C40A C41 64.3(19) . 2_755
C41A N5 C40A C41 -52.9(19) . 2_755
Zn1 N5 C40A C41 -176.0(12) . 2_755
C41 N5 C40A C41A 19(2) . 2_755
C39 N5 C40A C41A 115.0(14) . 2_755
C40 N5 C40A C41A -49.1(13) . 2_755
C39A N5 C40A C41A 93.8(13) . 2_755
C41A N5 C40A C41A -23.4(14) . 2_755
Zn1 N5 C40A C41A -146.5(8) . 2_755
C40A N5 C41A C40 61.0(19) . 2_755
C41 N5 C41A C40 -78.6(19) . 2_755
C39 N5 C41A C40 -8(3) . 2_755
C40 N5 C41A C40 80.3(16) . 2_755
C39A N5 C41A C40 -56(2) . 2_755
Zn1 N5 C41A C40 -175.6(13) . 2_755
C40A N5 C41A C40A 90.0(13) . 2_755
C41 N5 C41A C40A -49.5(14) . 2_755
C39 N5 C41A C40A 21(2) . 2_755
C40 N5 C41A C40A 109.4(13) . 2_755
C39A N5 C41A C40A -27.4(15) . 2_755
Zn1 N5 C41A C40A -146.6(8) . 2_755
C8 C7 C42 C43 -86.5(12) . .
C6 C7 C42 C43 99.3(11) . .
C8 C7 C42 C47 86.0(13) . .
C6 C7 C42 C47 -88.2(14) . .
C47 C42 C43 C44 -3.2(16) . .
C7 C42 C43 C44 169.5(9) . .
C42 C43 C44 C45 -2.5(16) . .
C43 C44 C45 C46 6.4(19) . .
C43 C44 C45 S1 -173.2(8) . .
C48 S1 C45 C44 4.5(12) . .
C48 S1 C45 C46 -175.1(11) . .
C44 C45 C46 C47 -5(2) . .
S1 C45 C46 C47 175.2(14) . .
C45 C46 C47 C42 -1(3) . .
C43 C42 C47 C46 5(2) . .
C7 C42 C47 C46 -167.8(16) . .
C45 S1 C48 C49 74.0(9) . .
S1 C48 C49 P2 170.9(6) . .
C50 P2 C49 C48 170.5(7) . .
C56 P2 C49 C48 -79.4(8) . .
Rh1 P2 C49 C48 50.2(8) . .
C56 P2 C50 C51 79.4(9) . .
C49 P2 C50 C51 -173.7(8) . .
Rh1 P2 C50 C51 -50.5(8) . .
C56 P2 C50 C55 -108.0(10) . .
C49 P2 C50 C55 -1.1(11) . .
Rh1 P2 C50 C55 122.1(9) . .
C55 C50 C51 C52 1.3(16) . .
P2 C50 C51 C52 174.1(8) . .
C50 C51 C52 C53 -1.7(17) . .
C51 C52 C53 C54 0.6(18) . .
C52 C53 C54 C55 1(2) . .
C53 C54 C55 C50 -1(2) . .
C51 C50 C55 C54 0.1(18) . .
P2 C50 C55 C54 -172.3(10) . .
C50 P2 C56 C57 -164.3(9) . .
C49 P2 C56 C57 85.8(10) . .
Rh1 P2 C56 C57 -40.4(11) . .
C50 P2 C56 C61 20.7(13) . .
C49 P2 C56 C61 -89.2(12) . .
Rh1 P2 C56 C61 144.6(10) . .
C61 C56 C57 C58 -3(2) . .
P2 C56 C57 C58 -178.6(11) . .
C56 C57 C58 C59 0(2) . .
C57 C58 C59 C60 2(3) . .
C58 C59 C60 C61 -2(3) . .
C59 C60 C61 C56 -1(3) . .
C57 C56 C61 C60 3(2) . .
P2 C56 C61 C60 178.4(13) . .
P2 Rh1 C62 O1 58(100) 2_755 .
P2 Rh1 C62 O1 -122(100) . .
Cl1 Rh1 C62 O1 0(100) . .
C16 C17 C63 C68 101.3(10) . .
C18 C17 C63 C68 -82.6(11) . .
C16 C17 C63 C64 -73.7(12) . .
C18 C17 C63 C64 102.4(10) . .
C68 C63 C64 C65 1.1(15) . .
C17 C63 C64 C65 176.2(9) . .
C63 C64 C65 C66 -0.8(16) . .
C64 C65 C66 C67 -0.2(15) . .
C64 C65 C66 S2 179.6(8) . .
C69 S2 C66 C67 -1.6(10) . .
C69 S2 C66 C65 178.6(8) . .
C65 C66 C67 C68 0.8(15) . .
S2 C66 C67 C68 -179.0(8) . .
C64 C63 C68 C67 -0.5(14) . .
C17 C63 C68 C67 -175.5(9) . .
C66 C67 C68 C63 -0.4(15) . .
C66 S2 C69 C70 -81.7(8) . .
S2 C69 C70 P1 -166.7(5) . .
C71 P1 C70 C69 -170.3(8) . .
C77 P1 C70 C69 83.5(8) . .
Rh2 P1 C70 C69 -45.8(8) . .
C77 P1 C71 C72 -128.4(10) . .
C70 P1 C71 C72 123.4(10) . .
Rh2 P1 C71 C72 -0.8(11) . .
C77 P1 C71 C76 50.5(10) . .
C70 P1 C71 C76 -57.7(10) . .
Rh2 P1 C71 C76 178.1(8) . .
C76 C71 C72 C73 0(2) . .
P1 C71 C72 C73 179.2(11) . .
C71 C72 C73 C74 1(2) . .
C72 C73 C74 C75 0(3) . .
C73 C74 C75 C76 -2(3) . .
C74 C75 C76 C71 3(2) . .
C72 C71 C76 C75 -2.1(19) . .
P1 C71 C76 C75 178.9(11) . .
C71 P1 C77 C82 -125.2(10) . .
C70 P1 C77 C82 -19.2(11) . .
Rh2 P1 C77 C82 108.5(9) . .
C71 P1 C77 C78 60.6(9) . .
C70 P1 C77 C78 166.6(8) . .
Rh2 P1 C77 C78 -65.7(9) . .
C82 C77 C78 C79 1.4(16) . .
P1 C77 C78 C79 176.0(8) . .
C77 C78 C79 C80 -2.9(16) . .
C78 C79 C80 C81 2.2(18) . .
C79 C80 C81 C82 0(2) . .
C78 C77 C82 C81 0.8(18) . .
P1 C77 C82 C81 -173.3(10) . .
C80 C81 C82 C77 -2(2) . .
P1 Rh2 C83 O2 -72(100) 2_755 .
P1 Rh2 C83 O2 108(100) . .
Cl2 Rh2 C83 O2 0(100) . .
C86 O3 C85 C88 -19(3) . .
C85 O3 C86 C87 26(3) . .
O3 C86 C87 C88 -23(3) . .
C86 C87 C88 C85 11(3) . .
O3 C85 C88 C87 4(3) . .
C93 C89 C90 C91 0.0 . .
C89 C90 C91 C92 0.0 . .
C90 C91 C92 C93 0.0 . .
C91 C92 C93 C89 0.0 . .
C90 C89 C93 C92 0.0 . .
