# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1974317'
loop_
_audit_author_name
_audit_author_address
'Nobuto Yoshinari'
;Osaka University
Japan
;
_audit_update_record             
;
2019-12-27 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H69 N12 O25 Rh4 S12 Zn4, 3(Br),  29(O)'
_chemical_formula_sum            'C36 H69 Br3 N12 O54 Rh4 S12 Zn4'
_chemical_formula_weight         2831.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br 0.2873 1.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0008 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0022 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.4371 2.5385 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2829 0.5713 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 1)'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+1/6'
'x, x-y, -z+5/6'
'-x+y, y, -z+1/2'

_cell_length_a                   27.8380(16)
_cell_length_b                   27.8380(16)
_cell_length_c                   28.8132(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19337(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    166622
_cell_measurement_theta_min      0.51
_cell_measurement_theta_max      16.05

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             8388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4248
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_monochromator  Si(311)
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 14.69
_diffrn_reflns_number            315659
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.2236
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.505
_diffrn_reflns_theta_max         16.012
_diffrn_reflns_theta_full        14.766
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14801
_reflns_number_gt                9800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14801
_refine_ls_number_parameters     614
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73244(3) 0.49035(3) 0.03766(2) 0.03872(16) Uani 1 1 d . . . . .
Rh2 Rh 0.47441(3) 0.42824(3) -0.02268(2) 0.04333(18) Uani 1 1 d . . . . .
Zn1 Zn 0.60173(4) 0.50279(4) 0.06159(3) 0.0352(2) Uani 1 1 d . . . . .
Zn2 Zn 0.57395(4) 0.38222(4) 0.03147(3) 0.0326(2) Uani 1 1 d . . . . .
S1 S 0.71073(9) 0.48574(10) 0.11640(6) 0.0398(5) Uani 1 1 d . . . . .
S2 S 0.67857(9) 0.52830(9) 0.01386(6) 0.0397(5) Uani 1 1 d . . . . .
S3 S 0.66454(9) 0.39900(9) 0.02101(6) 0.0376(5) Uani 1 1 d . . . . .
S4 S 0.54280(9) 0.40458(9) -0.03666(6) 0.0380(5) Uani 1 1 d . . . . .
S5 S 0.52951(10) 0.50583(10) 0.02292(7) 0.0436(5) Uani 1 1 d . . . . .
S6 S 0.43797(9) 0.36953(10) 0.04116(7) 0.0431(5) Uani 1 1 d . . . . .
O1 O 0.8608(4) 0.4351(5) 0.0967(2) 0.125(4) Uani 1 1 d . . . . .
O2 O 0.8277(3) 0.4301(3) 0.16930(19) 0.0619(19) Uani 1 1 d . . . . .
O3 O 0.8657(7) 0.6840(6) 0.0530(6) 0.247(11) Uani 1 1 d . . . . .
O4 O 0.8224(6) 0.7097(5) 0.0120(7) 0.219(9) Uani 1 1 d . . . . .
H1 H 0.846958 0.740744 0.019725 0.329 Uiso 1 1 calc R U . . .
O5 O 0.7700(7) 0.4897(4) -0.1228(3) 0.190(7) Uani 1 1 d . . . . .
O6 O 0.7173(3) 0.4011(3) -0.1310(2) 0.0626(19) Uani 1 1 d . . . . .
H2 H 0.724639 0.409349 -0.158442 0.094 Uiso 1 1 calc R U . . .
O7 O 0.3661(3) 0.2598(3) -0.1082(3) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.4400(3) 0.2612(3) -0.13657(19) 0.0508(16) Uani 1 1 d . . . . .
H3 H 0.416662 0.231095 -0.147197 0.076 Uiso 1 1 calc R U . . .
O9A O 0.5251(11) 0.6002(10) -0.1237(5) 0.132(8) Uani 0.5 1 d D . P A 1
O10A O 0.6041(8) 0.6122(8) -0.1094(5) 0.117(7) Uani 0.5 1 d D . P A 1
H4 H 0.611189 0.633268 -0.131464 0.175 Uiso 0.5 1 calc R U P A 1
O9B O 0.5295(8) 0.5616(7) -0.1415(4) 0.086(5) Uani 0.5 1 d D . P A 2
O10B O 0.5652(10) 0.6291(7) -0.0856(7) 0.110(7) Uani 0.5 1 d D . P A 2
O11A O 0.3452(7) 0.4799(8) 0.0198(5) 0.065(4) Uani 0.5 1 d . . P B 1
O12A O 0.2800(8) 0.3900(9) 0.0347(5) 0.063(5) Uani 0.5 1 d . . P B 1
H5 H 0.259421 0.402687 0.039244 0.095 Uiso 0.5 1 calc R U P B 1
O11B O 0.3072(10) 0.4423(11) 0.0158(6) 0.082(6) Uani 0.5 1 d . . P C 2
O12B O 0.2721(8) 0.3663(11) 0.0587(8) 0.114(8) Uani 0.5 1 d . . P C 2
H6 H 0.248432 0.375179 0.063101 0.170 Uiso 0.5 1 calc R U P C 2
N1 N 0.7856(3) 0.4611(4) 0.0592(2) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.769965 0.425212 0.052154 0.062 Uiso 1 1 calc R U . . .
H8 H 0.817220 0.478935 0.043338 0.062 Uiso 1 1 calc R U . . .
N2 N 0.7954(3) 0.5729(3) 0.0488(2) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.797512 0.580778 0.078890 0.063 Uiso 1 1 calc R U . . .
H10 H 0.827867 0.576958 0.039935 0.063 Uiso 1 1 calc R U . . .
N3 N 0.7559(3) 0.4938(3) -0.0326(2) 0.0453(17) Uani 1 1 d . . . . .
H11 H 0.745039 0.514297 -0.048366 0.054 Uiso 1 1 calc R U . . .
H12 H 0.792682 0.510741 -0.034266 0.054 Uiso 1 1 calc R U . . .
N4 N 0.4244(3) 0.3609(3) -0.0658(2) 0.0425(18) Uani 1 1 d . . . . .
H13 H 0.398483 0.334021 -0.048342 0.051 Uiso 1 1 calc R U . . .
H14 H 0.407128 0.371482 -0.085774 0.051 Uiso 1 1 calc R U . . .
N5 N 0.5039(4) 0.4840(3) -0.0788(2) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.531117 0.481751 -0.093066 0.077 Uiso 1 1 calc R U . . .
H16 H 0.476682 0.474911 -0.099211 0.077 Uiso 1 1 calc R U . . .
N6 N 0.4084(4) 0.4441(4) -0.0131(3) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.421179 0.476961 0.000544 0.071 Uiso 1 1 calc R U . . .
H18 H 0.394642 0.445468 -0.040617 0.071 Uiso 1 1 calc R U . . .
C1 C 0.7431(4) 0.4449(4) 0.1363(3) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.749314 0.448761 0.169508 0.053 Uiso 1 1 calc R U . . .
H20 H 0.719234 0.405865 0.129097 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7987(4) 0.4682(5) 0.1102(3) 0.056(3) Uani 1 1 d . . . . .
H21 H 0.820486 0.508040 0.116597 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8315(4) 0.4422(5) 0.1264(3) 0.070(3) Uani 1 1 d . . . . .
C4 C 0.7267(4) 0.5987(4) 0.0307(3) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.718816 0.623820 0.013356 0.065 Uiso 1 1 calc R U . . .
H23 H 0.722049 0.603415 0.063440 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7840(4) 0.6124(4) 0.0220(4) 0.059(3) Uani 1 1 d . . . . .
H24 H 0.787427 0.606605 -0.011122 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8276(6) 0.6744(7) 0.0337(5) 0.103(5) Uani 1 1 d . . . . .
C7 C 0.6702(3) 0.4029(4) -0.0429(2) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.655507 0.366023 -0.055938 0.048 Uiso 1 1 calc R U . . .
H26 H 0.649448 0.419311 -0.055477 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7323(4) 0.4390(4) -0.0550(3) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.751977 0.420536 -0.043228 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7392(5) 0.4443(5) -0.1069(3) 0.065(3) Uani 1 1 d . . . . .
C10 C 0.4973(4) 0.3360(4) -0.0618(2) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.519165 0.324726 -0.080273 0.047 Uiso 1 1 calc R U . . .
H29 H 0.479542 0.309045 -0.037179 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4532(4) 0.3374(4) -0.0924(3) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.472574 0.363029 -0.118015 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4152(5) 0.2828(4) -0.1131(3) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.5667(4) 0.5567(4) -0.0228(3) 0.055(3) Uani 1 1 d . . . . .
H31 H 0.579835 0.594049 -0.011369 0.066 Uiso 1 1 calc R U . . .
H32 H 0.598357 0.554015 -0.033342 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5255(5) 0.5434(4) -0.0622(3) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.493881 0.545563 -0.049842 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5490(7) 0.5836(6) -0.1026(4) 0.091(4) Uani 1 1 d D . . . .
C16 C 0.3881(4) 0.3899(5) 0.0595(3) 0.070(3) Uani 1 1 d . . . . .
H34 H 0.358274 0.360192 0.077042 0.084 Uiso 1 1 calc R U . . .
H35 H 0.405988 0.422662 0.078938 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3651(5) 0.4020(6) 0.0149(3) 0.076(4) Uani 1 1 d D . . . .
H36 H 0.344395 0.367871 -0.003231 0.092 Uiso 0.5 1 calc R U P D 1
H37 H 0.351321 0.368057 -0.003566 0.092 Uiso 0.5 1 calc R U P E 2
C18A C 0.3291(14) 0.4301(15) 0.0218(12) 0.073(8) Uani 0.5 1 d D U P B 1
C18B C 0.3110(11) 0.4030(16) 0.0299(11) 0.063(6) Uani 0.5 1 d D U P C 2
Br1A Br 0.34891(13) 0.41742(12) -0.11539(7) 0.0669(7) Uani 0.5 1 d . . P F 1
Br1B Br 0.31476(12) 0.39054(12) -0.09846(8) 0.0653(6) Uani 0.5 1 d . . P G 2
Br2B Br 0.86319(14) 0.43812(16) -0.02924(13) 0.1213(11) Uani 0.5 1 d . . P H 2
O13 O 0.57285(16) 0.42715(16) 0.083333 0.0370(19) Uani 1 2 d S T P . .
O14 O 0.6630(4) 0.2569(4) 0.1120(2) 0.087(3) Uani 1 1 d . . . . .
O15 O 0.3695(3) 0.1739(3) -0.1848(3) 0.070(2) Uani 1 1 d . . . . .
O16 O 0.3274(4) 0.0652(4) -0.1566(3) 0.095(3) Uani 1 1 d . . . . .
O17 O 0.8895(5) 0.3880(5) 0.2070(3) 0.135(4) Uani 1 1 d . . . . .
O18 O 0.6824(5) 0.7037(4) 0.0002(4) 0.127(4) Uani 1 1 d . . . . .
O19 O 0.7131(7) 0.6579(8) -0.0712(5) 0.234(9) Uani 1 1 d . . . . .
O20 O 0.2027(7) 0.3733(8) 0.1027(5) 0.235(8) Uani 1 1 d . . . . .
O21 O 0.7160(8) 0.5672(12) -0.0997(4) 0.311(14) Uani 1 1 d . . . . .
O22 O 0.2653(8) 0.1650(10) -0.1744(8) 0.304(12) Uani 1 1 d . . . . .
O23 O 0.2629(6) 0.2713(7) 0.0649(8) 0.289(12) Uani 1 1 d . . . . .
O24A O 0.2687(10) 0.1343(5) -0.083333 0.210(9) Uiso 1 2 d S . P I 1
O25A O 0.2815(8) 0.000000 0.000000 0.202(9) Uiso 1 2 d S . P J 1
O26A O 0.2384(11) -0.0002(12) -0.0976(10) 0.171(10) Uiso 0.5 1 d . . P K 1
O27A O 0.347(2) 0.468(2) 0.1697(17) 0.31(2) Uiso 0.5 1 d . . P L 1
O28A O 0.8929(16) 0.8100(16) 0.0078(14) 0.257(17) Uiso 0.5 1 d . . P M 1
O29A O 0.6680(14) 0.7079(14) -0.1582(12) 0.218(14) Uiso 0.5 1 d . . P N 1
O24B O 0.6213(12) 0.7230(12) -0.1376(10) 0.182(11) Uiso 0.5 1 d . . P O 2
O25B O 0.4248(5) 0.4428(5) -0.1547(4) 0.057(4) Uiso 0.5 1 d . . P P 2
O26B O 0.3356(7) 0.4981(8) 0.1931(6) 0.091(5) Uiso 0.5 1 d . . P Q 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 2.105(8) . ?
Rh1 N1 2.109(7) . ?
Rh1 N3 2.115(6) . ?
Rh1 S2 2.328(2) . ?
Rh1 S1 2.3348(18) . ?
Rh1 S3 2.337(2) . ?
Rh2 N4 2.095(7) . ?
Rh2 N5 2.105(7) . ?
Rh2 N6 2.111(8) . ?
Rh2 S6 2.329(2) . ?
Rh2 S5 2.331(2) . ?
Rh2 S4 2.340(2) . ?
Zn1 O13 1.944(5) . ?
Zn1 S6 2.331(2) 10_665 ?
Zn1 S2 2.335(2) . ?
Zn1 S5 2.337(2) . ?
Zn2 O13 1.959(4) . ?
Zn2 S1 2.335(2) 10_665 ?
Zn2 S3 2.343(2) . ?
Zn2 S4 2.352(2) . ?
S1 C1 1.860(9) . ?
S2 C4 1.801(9) . ?
S3 C7 1.847(7) . ?
S4 C10 1.832(9) . ?
S5 C13 1.830(9) . ?
S6 C16 1.820(9) . ?
O1 C3 1.265(11) . ?
O2 C3 1.271(11) . ?
O3 C6 1.106(18) . ?
O4 C6 1.235(19) . ?
O4 H1 0.8200 . ?
O5 C9 1.208(13) . ?
O6 C9 1.252(11) . ?
O6 H2 0.8200 . ?
O7 C12 1.193(11) . ?
O8 C12 1.308(10) . ?
O8 H3 0.8200 . ?
O9A C15 1.154(16) . ?
O10A C15 1.343(18) . ?
O10A H4 0.8200 . ?
O9B C15 1.263(16) . ?
O10B C15 1.215(17) . ?
O11A C18A 1.23(3) . ?
O12A C18A 1.31(4) . ?
O12A H5 0.8200 . ?
O11B C18B 1.22(4) . ?
O12B C18B 1.34(4) . ?
O12B H6 0.8200 . ?
N1 C2 1.502(9) . ?
N1 H7 0.8900 . ?
N1 H8 0.8900 . ?
N2 C5 1.501(13) . ?
N2 H9 0.8900 . ?
N2 H10 0.8900 . ?
N3 C8 1.474(11) . ?
N3 H11 0.8900 . ?
N3 H12 0.8900 . ?
N4 C11 1.475(10) . ?
N4 H13 0.8900 . ?
N4 H14 0.8900 . ?
N5 C14 1.525(12) . ?
N5 H15 0.8900 . ?
N5 H16 0.8900 . ?
N6 C17 1.437(15) . ?
N6 H17 0.8900 . ?
N6 H18 0.8900 . ?
C1 C2 1.543(12) . ?
C1 H19 0.9700 . ?
C1 H20 0.9700 . ?
C2 C3 1.495(14) . ?
C2 H21 0.9800 . ?
C4 C5 1.466(14) . ?
C4 H22 0.9700 . ?
C4 H23 0.9700 . ?
C5 C6 1.570(17) . ?
C5 H24 0.9800 . ?
C7 C8 1.543(12) . ?
C7 H25 0.9700 . ?
C7 H26 0.9700 . ?
C8 C9 1.506(11) . ?
C8 H27 0.9800 . ?
C10 C11 1.529(10) . ?
C10 H28 0.9700 . ?
C10 H29 0.9700 . ?
C11 C12 1.476(13) . ?
C11 H30 0.9800 . ?
C13 C14 1.523(12) . ?
C13 H31 0.9700 . ?
C13 H32 0.9700 . ?
C14 C15 1.516(16) . ?
C14 H33 0.9800 . ?
C16 C17 1.546(13) . ?
C16 H34 0.9700 . ?
C16 H35 0.9700 . ?
C17 C18A 1.56(2) . ?
C17 C18B 1.58(2) . ?
C17 H36 0.9800 . ?
C17 H37 0.9800 . ?
O25B O25B 1.11(2) 9_554 ?

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
_geom_angle_publ_flag
N2 Rh1 N1 90.9(3) . . ?
N2 Rh1 N3 91.5(3) . . ?
N1 Rh1 N3 92.3(3) . . ?
N2 Rh1 S2 85.6(2) . . ?
N1 Rh1 S2 176.4(2) . . ?
N3 Rh1 S2 87.2(2) . . ?
N2 Rh1 S1 87.92(19) . . ?
N1 Rh1 S1 84.58(18) . . ?
N3 Rh1 S1 176.8(2) . . ?
S2 Rh1 S1 95.93(7) . . ?
N2 Rh1 S3 176.68(19) . . ?
N1 Rh1 S3 89.0(2) . . ?
N3 Rh1 S3 85.2(2) . . ?
S2 Rh1 S3 94.55(8) . . ?
S1 Rh1 S3 95.36(8) . . ?
N4 Rh2 N5 92.5(3) . . ?
N4 Rh2 N6 90.4(3) . . ?
N5 Rh2 N6 90.3(3) . . ?
N4 Rh2 S6 88.8(2) . . ?
N5 Rh2 S6 175.8(2) . . ?
N6 Rh2 S6 85.7(2) . . ?
N4 Rh2 S5 177.39(19) . . ?
N5 Rh2 S5 85.2(2) . . ?
N6 Rh2 S5 88.3(2) . . ?
S6 Rh2 S5 93.38(8) . . ?
N4 Rh2 S4 85.18(19) . . ?
N5 Rh2 S4 90.2(2) . . ?
N6 Rh2 S4 175.6(2) . . ?
S6 Rh2 S4 93.93(8) . . ?
S5 Rh2 S4 96.13(8) . . ?
O13 Zn1 S6 108.75(7) . 10_665 ?
O13 Zn1 S2 109.81(19) . . ?
S6 Zn1 S2 108.18(9) 10_665 . ?
O13 Zn1 S5 107.20(16) . . ?
S6 Zn1 S5 110.39(9) 10_665 . ?
S2 Zn1 S5 112.46(8) . . ?
O13 Zn2 S1 107.52(7) . 10_665 ?
O13 Zn2 S3 109.24(15) . . ?
S1 Zn2 S3 110.45(9) 10_665 . ?
O13 Zn2 S4 110.02(19) . . ?
S1 Zn2 S4 109.55(8) 10_665 . ?
S3 Zn2 S4 110.02(8) . . ?
C1 S1 Zn2 101.4(3) . 10_665 ?
C1 S1 Rh1 98.1(3) . . ?
Zn2 S1 Rh1 115.40(9) 10_665 . ?
C4 S2 Rh1 96.7(3) . . ?
C4 S2 Zn1 104.0(3) . . ?
Rh1 S2 Zn1 112.86(9) . . ?
C7 S3 Rh1 98.2(3) . . ?
C7 S3 Zn2 101.1(3) . . ?
Rh1 S3 Zn2 113.25(9) . . ?
C10 S4 Rh2 97.2(3) . . ?
C10 S4 Zn2 102.0(2) . . ?
Rh2 S4 Zn2 112.97(8) . . ?
C13 S5 Rh2 99.6(3) . . ?
C13 S5 Zn1 102.0(3) . . ?
Rh2 S5 Zn1 114.50(9) . . ?
C16 S6 Rh2 98.2(4) . . ?
C16 S6 Zn1 100.5(3) . 10_665 ?
Rh2 S6 Zn1 113.46(10) . 10_665 ?
C6 O4 H1 109.5 . . ?
C9 O6 H2 109.5 . . ?
C12 O8 H3 109.5 . . ?
C15 O10A H4 109.5 . . ?
C18A O12A H5 109.5 . . ?
C18B O12B H6 109.5 . . ?
C2 N1 Rh1 114.0(5) . . ?
C2 N1 H7 108.7 . . ?
Rh1 N1 H7 108.7 . . ?
C2 N1 H8 108.7 . . ?
Rh1 N1 H8 108.7 . . ?
H7 N1 H8 107.6 . . ?
C5 N2 Rh1 110.9(6) . . ?
C5 N2 H9 109.5 . . ?
Rh1 N2 H9 109.5 . . ?
C5 N2 H10 109.5 . . ?
Rh1 N2 H10 109.5 . . ?
H9 N2 H10 108.0 . . ?
C8 N3 Rh1 113.8(5) . . ?
C8 N3 H11 108.8 . . ?
Rh1 N3 H11 108.8 . . ?
C8 N3 H12 108.8 . . ?
Rh1 N3 H12 108.8 . . ?
H11 N3 H12 107.7 . . ?
C11 N4 Rh2 116.0(5) . . ?
C11 N4 H13 108.3 . . ?
Rh2 N4 H13 108.3 . . ?
C11 N4 H14 108.3 . . ?
Rh2 N4 H14 108.3 . . ?
H13 N4 H14 107.4 . . ?
C14 N5 Rh2 110.8(5) . . ?
C14 N5 H15 109.5 . . ?
Rh2 N5 H15 109.5 . . ?
C14 N5 H16 109.5 . . ?
Rh2 N5 H16 109.5 . . ?
H15 N5 H16 108.1 . . ?
C17 N6 Rh2 111.4(6) . . ?
C17 N6 H17 109.3 . . ?
Rh2 N6 H17 109.3 . . ?
C17 N6 H18 109.3 . . ?
Rh2 N6 H18 109.3 . . ?
H17 N6 H18 108.0 . . ?
C2 C1 S1 106.5(6) . . ?
C2 C1 H19 110.4 . . ?
S1 C1 H19 110.4 . . ?
C2 C1 H20 110.4 . . ?
S1 C1 H20 110.4 . . ?
H19 C1 H20 108.6 . . ?
C3 C2 N1 114.2(7) . . ?
C3 C2 C1 111.8(8) . . ?
N1 C2 C1 107.1(7) . . ?
C3 C2 H21 107.8 . . ?
N1 C2 H21 107.8 . . ?
C1 C2 H21 107.8 . . ?
O1 C3 O2 126.3(10) . . ?
O1 C3 C2 117.4(9) . . ?
O2 C3 C2 116.3(8) . . ?
C5 C4 S2 111.0(7) . . ?
C5 C4 H22 109.4 . . ?
S2 C4 H22 109.4 . . ?
C5 C4 H23 109.4 . . ?
S2 C4 H23 109.4 . . ?
H22 C4 H23 108.0 . . ?
C4 C5 N2 108.8(8) . . ?
C4 C5 C6 113.1(10) . . ?
N2 C5 C6 111.3(10) . . ?
C4 C5 H24 107.8 . . ?
N2 C5 H24 107.8 . . ?
C6 C5 H24 107.8 . . ?
O3 C6 O4 122.9(17) . . ?
O3 C6 C5 119.6(19) . . ?
O4 C6 C5 115.6(14) . . ?
C8 C7 S3 107.4(5) . . ?
C8 C7 H25 110.2 . . ?
S3 C7 H25 110.2 . . ?
C8 C7 H26 110.2 . . ?
S3 C7 H26 110.2 . . ?
H25 C7 H26 108.5 . . ?
N3 C8 C9 111.3(8) . . ?
N3 C8 C7 110.5(7) . . ?
C9 C8 C7 109.5(7) . . ?
N3 C8 H27 108.5 . . ?
C9 C8 H27 108.5 . . ?
C7 C8 H27 108.5 . . ?
O5 C9 O6 123.0(9) . . ?
O5 C9 C8 117.9(9) . . ?
O6 C9 C8 118.7(9) . . ?
C11 C10 S4 110.2(6) . . ?
C11 C10 H28 109.6 . . ?
S4 C10 H28 109.6 . . ?
C11 C10 H29 109.6 . . ?
S4 C10 H29 109.6 . . ?
H28 C10 H29 108.1 . . ?
N4 C11 C12 113.5(8) . . ?
N4 C11 C10 109.5(6) . . ?
C12 C11 C10 112.1(8) . . ?
N4 C11 H30 107.1 . . ?
C12 C11 H30 107.1 . . ?
C10 C11 H30 107.1 . . ?
O7 C12 O8 122.7(9) . . ?
O7 C12 C11 122.9(8) . . ?
O8 C12 C11 114.4(9) . . ?
C14 C13 S5 106.4(7) . . ?
C14 C13 H31 110.4 . . ?
S5 C13 H31 110.4 . . ?
C14 C13 H32 110.4 . . ?
S5 C13 H32 110.4 . . ?
H31 C13 H32 108.6 . . ?
C15 C14 N5 110.5(8) . . ?
C15 C14 C13 113.4(10) . . ?
N5 C14 C13 109.8(8) . . ?
C15 C14 H33 107.6 . . ?
N5 C14 H33 107.6 . . ?
C13 C14 H33 107.6 . . ?
O10B C15 O9B 135.1(16) . . ?
O9A C15 O10A 114(2) . . ?
O9A C15 C14 125.3(18) . . ?
O10B C15 C14 105.0(14) . . ?
O9B C15 C14 113.7(14) . . ?
O10A C15 C14 119.5(13) . . ?
C17 C16 S6 106.8(6) . . ?
C17 C16 H34 110.4 . . ?
S6 C16 H34 110.4 . . ?
C17 C16 H35 110.4 . . ?
S6 C16 H35 110.4 . . ?
H34 C16 H35 108.6 . . ?
N6 C17 C16 112.0(9) . . ?
N6 C17 C18A 98.6(16) . . ?
C16 C17 C18A 116.2(14) . . ?
N6 C17 C18B 123.9(17) . . ?
C16 C17 C18B 106.2(13) . . ?
N6 C17 H36 109.8 . . ?
C16 C17 H36 109.8 . . ?
C18A C17 H36 109.8 . . ?
N6 C17 H37 104.3 . . ?
C16 C17 H37 104.3 . . ?
C18B C17 H37 104.3 . . ?
O11A C18A O12A 128(2) . . ?
O11A C18A C17 127(3) . . ?
O12A C18A C17 105(2) . . ?
O11B C18B O12B 119(2) . . ?
O11B C18B C17 116(3) . . ?
O12B C18B C17 125(2) . . ?
Zn1 O13 Zn1 109.1(4) . 10_665 ?
Zn1 O13 Zn2 108.40(4) . . ?
Zn1 O13 Zn2 109.96(4) 10_665 . ?
Zn1 O13 Zn2 109.95(4) . 10_665 ?
Zn1 O13 Zn2 108.40(4) 10_665 10_665 ?
Zn2 O13 Zn2 111.0(4) . 10_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 S1 C1 C2 159.2(5) 10_665 . . . ?
Rh1 S1 C1 C2 41.2(6) . . . . ?
Rh1 N1 C2 C3 174.0(7) . . . . ?
Rh1 N1 C2 C1 49.7(9) . . . . ?
S1 C1 C2 C3 174.6(7) . . . . ?
S1 C1 C2 N1 -59.6(8) . . . . ?
N1 C2 C3 O1 24.2(16) . . . . ?
C1 C2 C3 O1 146.1(11) . . . . ?
N1 C2 C3 O2 -156.7(9) . . . . ?
C1 C2 C3 O2 -34.9(13) . . . . ?
Rh1 S2 C4 C5 37.3(7) . . . . ?
Zn1 S2 C4 C5 152.9(7) . . . . ?
S2 C4 C5 N2 -58.7(9) . . . . ?
S2 C4 C5 C6 177.1(8) . . . . ?
Rh1 N2 C5 C4 49.2(8) . . . . ?
Rh1 N2 C5 C6 174.5(8) . . . . ?
C4 C5 C6 O3 136(2) . . . . ?
N2 C5 C6 O3 13(2) . . . . ?
C4 C5 C6 O4 -59(2) . . . . ?
N2 C5 C6 O4 177.8(16) . . . . ?
Rh1 S3 C7 C8 38.6(6) . . . . ?
Zn2 S3 C7 C8 154.3(5) . . . . ?
Rh1 N3 C8 C9 166.9(7) . . . . ?
Rh1 N3 C8 C7 45.0(8) . . . . ?
S3 C7 C8 N3 -56.1(8) . . . . ?
S3 C7 C8 C9 -179.0(7) . . . . ?
N3 C8 C9 O5 12.6(17) . . . . ?
C7 C8 C9 O5 135.1(14) . . . . ?
N3 C8 C9 O6 -174.3(10) . . . . ?
C7 C8 C9 O6 -51.9(13) . . . . ?
Rh2 S4 C10 C11 38.3(6) . . . . ?
Zn2 S4 C10 C11 153.7(5) . . . . ?
Rh2 N4 C11 C12 166.2(5) . . . . ?
Rh2 N4 C11 C10 40.1(9) . . . . ?
S4 C10 C11 N4 -52.6(8) . . . . ?
S4 C10 C11 C12 -179.5(6) . . . . ?
N4 C11 C12 O7 -0.8(13) . . . . ?
C10 C11 C12 O7 123.9(10) . . . . ?
N4 C11 C12 O8 -179.6(7) . . . . ?
C10 C11 C12 O8 -54.8(9) . . . . ?
Rh2 S5 C13 C14 36.4(7) . . . . ?
Zn1 S5 C13 C14 154.2(6) . . . . ?
Rh2 N5 C14 C15 177.5(8) . . . . ?
Rh2 N5 C14 C13 51.7(10) . . . . ?
S5 C13 C14 C15 177.4(8) . . . . ?
S5 C13 C14 N5 -58.4(10) . . . . ?
N5 C14 C15 O9A 95(2) . . . . ?
C13 C14 C15 O9A -140.8(18) . . . . ?
N5 C14 C15 O10B -179.4(15) . . . . ?
C13 C14 C15 O10B -55.6(18) . . . . ?
N5 C14 C15 O9B 23.9(17) . . . . ?
C13 C14 C15 O9B 147.7(13) . . . . ?
N5 C14 C15 O10A -99.8(17) . . . . ?
C13 C14 C15 O10A 24(2) . . . . ?
Rh2 S6 C16 C17 35.7(9) . . . . ?
Zn1 S6 C16 C17 151.6(8) 10_665 . . . ?
Rh2 N6 C17 C16 48.5(9) . . . . ?
Rh2 N6 C17 C18A 171.4(14) . . . . ?
Rh2 N6 C17 C18B 177.8(14) . . . . ?
S6 C16 C17 N6 -57.5(11) . . . . ?
S6 C16 C17 C18A -169.8(17) . . . . ?
S6 C16 C17 C18B 164.5(15) . . . . ?
N6 C17 C18A O11A -25(3) . . . . ?
C16 C17 C18A O11A 95(3) . . . . ?
N6 C17 C18A O12A 161.4(19) . . . . ?
C16 C17 C18A O12A -79(3) . . . . ?
N6 C17 C18B O11B 1(3) . . . . ?
C16 C17 C18B O11B 132(2) . . . . ?
N6 C17 C18B O12B -175(2) . . . . ?
C16 C17 C18B O12B -43(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H2 O14 0.82 1.90 2.684(9) 160.5 3_654 yes
O8 H3 O15 0.82 1.83 2.628(9) 165.4 . yes
N1 H7 O14 0.89 2.18 3.043(12) 162.7 10_665 yes
N2 H9 O15 0.89 2.39 3.240(10) 159.7 4_665 yes
N3 H11 O21 0.89 2.49 3.38(2) 174.2 . yes
N4 H13 O16 0.89 2.27 3.162(12) 174.5 11_554 yes
N5 H15 O17 0.89 2.25 3.114(15) 164.1 3_654 yes
C4 H23 S6 0.97 2.84 3.598(10) 135.2 10_665 yes
C7 H26 S4 0.97 2.84 3.576(9) 133.5 . yes
C8 H27 O6 0.98 2.57 3.279(12) 129.0 11_554 yes
C10 H29 S1 0.97 2.85 3.600(7) 134.9 10_665 yes
C14 H33 O1 0.98 2.59 3.275(13) 126.6 7_565 yes
C16 H34 O23 0.97 2.59 3.40(2) 140.8 . yes
C16 H35 S5 0.97 2.83 3.609(10) 137.7 10_665 yes

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.090


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1974318'
loop_
_audit_author_name
_audit_author_address
'Nobuto Yoshinari'
;Osaka University
Japan
;
_audit_update_record             
;
2019-12-27 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H69 N12 O25 Rh4 S12 Zn4, 3(H S O4),  19.5(O)'
_chemical_formula_sum            'C36 H72 N12 O56.50 Rh4 S15 Zn4'
_chemical_formula_weight         2731.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0008 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0022 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.4371 2.5385 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2829 0.5713 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'

_cell_length_a                   19.365(3)
_cell_length_b                   19.365(3)
_cell_length_c                   52.561(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19711(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2561
_cell_measurement_theta_min      0.670
_cell_measurement_theta_max      15.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             10912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4248
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_monochromator  Si(311)
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 14.69
_diffrn_reflns_number            288659
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         0.670
_diffrn_reflns_theta_max         15.864
_diffrn_reflns_theta_full        14.766
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21946
_reflns_number_gt                21402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+50.7098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0655(19)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21946
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.52878(2) 1.06362(2) 0.38878(2) 0.02044(10) Uani 1 1 d . . . . .
Rh2 Rh 0.55104(3) 0.72273(3) 0.42404(2) 0.02470(11) Uani 1 1 d . . . . .
Rh3 Rh 0.61911(3) 0.82219(3) 0.30272(2) 0.02415(11) Uani 1 1 d . . . . .
Rh4 Rh 0.29126(3) 0.83173(3) 0.34592(2) 0.02701(12) Uani 1 1 d . . . . .
Zn1 Zn 0.59389(4) 0.87537(4) 0.37536(2) 0.02124(15) Uani 1 1 d . . . . .
Zn2 Zn 0.43784(4) 0.87722(4) 0.39661(2) 0.02228(15) Uani 1 1 d . . . . .
Zn3 Zn 0.46954(4) 0.92115(4) 0.33867(2) 0.02040(15) Uani 1 1 d . . . . .
Zn4 Zn 0.48524(4) 0.76214(4) 0.35516(2) 0.02317(16) Uani 1 1 d . . . . .
S1 S 0.60802(9) 0.97701(9) 0.39995(3) 0.0240(3) Uani 1 1 d . . . . .
S2 S 0.52091(8) 1.03039(8) 0.34580(3) 0.0209(3) Uani 1 1 d . . . . .
S3 S 0.43296(9) 0.99917(9) 0.40244(3) 0.0249(3) Uani 1 1 d . . . . .
S4 S 0.63291(9) 0.77674(9) 0.39739(4) 0.0279(3) Uani 1 1 d . . . . .
S5 S 0.48801(9) 0.82391(9) 0.43275(3) 0.0253(3) Uani 1 1 d . . . . .
S6 S 0.47888(9) 0.68653(9) 0.39066(3) 0.0259(3) Uani 1 1 d . . . . .
S7 S 0.65496(8) 0.89228(9) 0.33665(3) 0.0228(3) Uani 1 1 d . . . . .
S8 S 0.58092(9) 0.73159(9) 0.32897(4) 0.0262(3) Uani 1 1 d . . . . .
S9 S 0.50934(8) 0.87223(9) 0.30002(3) 0.0237(3) Uani 1 1 d . . . . .
S10 S 0.34883(9) 0.93513(10) 0.33603(4) 0.0296(4) Uani 1 1 d . . . . .
S11 S 0.32667(8) 0.83097(9) 0.38862(3) 0.0250(3) Uani 1 1 d . . . . .
S12 S 0.38061(9) 0.75831(10) 0.33150(4) 0.0291(4) Uani 1 1 d . . . . .
O1 O 0.4962(2) 0.8587(2) 0.36658(9) 0.0215(9) Uani 1 1 d . . . . .
O2 O 0.7418(3) 1.1474(3) 0.35330(12) 0.0383(13) Uani 1 1 d . . . . .
O3 O 0.8053(3) 1.1255(4) 0.38726(14) 0.0485(16) Uani 1 1 d . . . . .
H1 H 0.799649 1.107877 0.401300 0.073 Uiso 1 1 calc R U . . .
O4 O 0.3708(4) 1.2402(4) 0.35859(13) 0.0546(19) Uani 1 1 d . . . . .
O5 O 0.4088(5) 1.2272(5) 0.31885(13) 0.075(3) Uani 1 1 d . . . . .
H2 H 0.379003 1.255947 0.315667 0.113 Uiso 1 1 calc R U . . .
O6 O 0.5486(4) 1.1023(4) 0.47675(11) 0.0538(18) Uani 1 1 d . . . . .
H3 H 0.554585 1.096369 0.492047 0.081 Uiso 1 1 calc R U . . .
O7 O 0.4350(5) 1.0865(4) 0.48697(13) 0.061(2) Uani 1 1 d . . . . .
O8 O 0.7115(5) 0.8130(6) 0.4874(2) 0.100(4) Uani 1 1 d . . . . .
O9 O 0.7989(5) 0.8055(7) 0.4597(2) 0.104(4) Uani 1 1 d . . . . .
H4 H 0.822098 0.822131 0.471223 0.155 Uiso 1 1 calc R U . . .
O10 O 0.3651(5) 0.6294(4) 0.4763(2) 0.077(3) Uani 1 1 d . . . . .
O11 O 0.3575(4) 0.7284(5) 0.49966(13) 0.059(2) Uani 1 1 d . . . . .
O12 O 0.6691(3) 0.5064(3) 0.40329(14) 0.0443(15) Uani 1 1 d . . . . .
O13 O 0.5793(3) 0.4749(4) 0.37879(15) 0.0548(19) Uani 1 1 d . . . . .
H5 H 0.605030 0.442920 0.374952 0.082 Uiso 1 1 calc R U . . .
O14 O 0.8406(3) 0.7253(3) 0.32952(13) 0.0423(14) Uani 1 1 d . . . . .
O15 O 0.8912(3) 0.8301(4) 0.32836(18) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.926220 0.808448 0.331910 0.088 Uiso 1 1 calc R U . . .
O16 O 0.5010(9) 0.6732(10) 0.2454(4) 0.187(10) Uani 1 1 d . . . . .
O17 O 0.5575(5) 0.5767(5) 0.2560(2) 0.084(3) Uani 1 1 d . . . . .
O18 O 0.6664(3) 1.0276(3) 0.24923(10) 0.0347(12) Uani 1 1 d . . . . .
O19 O 0.5549(3) 1.0253(3) 0.23659(11) 0.0407(13) Uani 1 1 d . . . . .
H7 H 0.565336 1.061176 0.229241 0.061 Uiso 1 1 calc R U . . .
O20A O 0.2661(12) 0.8383(8) 0.2532(3) 0.082(5) Uani 0.5 1 d D U P A 1
O21A O 0.2478(11) 0.9467(8) 0.2532(3) 0.069(4) Uani 0.5 1 d D U P A 1
O20B O 0.2292(13) 0.8764(11) 0.2585(4) 0.093(5) Uani 0.5 1 d D U P B 2
O21B O 0.2329(14) 0.9844(10) 0.2634(5) 0.112(6) Uani 0.5 1 d D U P B 2
O22 O 0.1358(4) 1.0022(4) 0.3833(2) 0.075(3) Uani 1 1 d . . . . .
O23 O 0.1356(4) 0.9491(4) 0.42171(17) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.153144 0.914230 0.427758 0.090 Uiso 1 1 calc R U . . .
O24 O 0.2068(4) 0.6042(4) 0.36876(17) 0.061(2) Uani 1 1 d . . . . .
O25 O 0.2316(5) 0.5600(4) 0.3309(2) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.250217 0.573088 0.317711 0.132 Uiso 1 1 calc R U . . .
N1 N 0.6174(3) 1.1243(3) 0.37872(12) 0.0271(12) Uani 1 1 d . . . . .
H10 H 0.620287 1.127028 0.361853 0.033 Uiso 1 1 calc R U . . .
H11 H 0.612134 1.166904 0.384753 0.033 Uiso 1 1 calc R U . . .
N2 N 0.4604(3) 1.1455(3) 0.37828(11) 0.0248(11) Uani 1 1 d . . . . .
H12 H 0.417612 1.134519 0.382908 0.030 Uiso 1 1 calc R U . . .
H13 H 0.472419 1.183728 0.386574 0.030 Uiso 1 1 calc R U . . .
N3 N 0.5329(3) 1.1000(3) 0.42686(11) 0.0302(13) Uani 1 1 d . . . . .
H14 H 0.570065 1.082370 0.434374 0.036 Uiso 1 1 calc R U . . .
H15 H 0.537679 1.145721 0.426625 0.036 Uiso 1 1 calc R U . . .
N4 N 0.6188(4) 0.7499(3) 0.45423(13) 0.0335(14) Uani 1 1 d . . . . .
H16 H 0.601900 0.786627 0.462300 0.040 Uiso 1 1 calc R U . . .
H17 H 0.620685 0.715241 0.465310 0.040 Uiso 1 1 calc R U . . .
N5 N 0.4804(3) 0.6736(3) 0.44949(12) 0.0326(14) Uani 1 1 d . . . . .
H18 H 0.449890 0.649398 0.440497 0.039 Uiso 1 1 calc R U . . .
H19 H 0.503550 0.644127 0.459323 0.039 Uiso 1 1 calc R U . . .
N6 N 0.6047(3) 0.6279(3) 0.41848(13) 0.0310(13) Uani 1 1 d . . . . .
H20 H 0.644244 0.636261 0.410444 0.037 Uiso 1 1 calc R U . . .
H21 H 0.614786 0.609624 0.433574 0.037 Uiso 1 1 calc R U . . .
N7 N 0.7209(3) 0.7792(4) 0.30469(14) 0.0368(15) Uani 1 1 d . . . . .
H22 H 0.718954 0.738504 0.312511 0.044 Uiso 1 1 calc R U . . .
H23 H 0.736498 0.772108 0.288977 0.044 Uiso 1 1 calc R U . . .
N8 N 0.5912(4) 0.7570(4) 0.27213(13) 0.0398(16) Uani 1 1 d . . . . .
H24 H 0.552080 0.772441 0.265306 0.048 Uiso 1 1 calc R U . . .
H25 H 0.623823 0.759283 0.260229 0.048 Uiso 1 1 calc R U . . .
N9 N 0.6502(3) 0.9031(4) 0.27692(12) 0.0338(14) Uani 1 1 d . . . . .
H26 H 0.671654 0.936188 0.285637 0.041 Uiso 1 1 calc R U . . .
H27 H 0.679932 0.886081 0.265646 0.041 Uiso 1 1 calc R U . . .
N10A N 0.2579(17) 0.8271(15) 0.3059(6) 0.041(4) Uani 0.5 1 d . U P A 1
H28 H 0.284005 0.796868 0.297505 0.049 Uiso 0.5 1 calc R U P A 1
H29 H 0.214338 0.812531 0.305141 0.049 Uiso 0.5 1 calc R U P A 1
N10B N 0.2483(15) 0.8447(14) 0.3097(6) 0.034(4) Uani 0.5 1 d . U P B 2
H30 H 0.268913 0.816053 0.298848 0.041 Uiso 0.5 1 calc R U P B 2
H31 H 0.203680 0.833803 0.310210 0.041 Uiso 0.5 1 calc R U P B 2
N11 N 0.2071(3) 0.8935(4) 0.35933(15) 0.0374(16) Uani 1 1 d . . . . .
H32 H 0.212723 0.936484 0.353748 0.045 Uiso 1 1 calc R U . . .
H33 H 0.168055 0.877314 0.352674 0.045 Uiso 1 1 calc R U . . .
N12 N 0.2363(3) 0.7381(3) 0.35284(13) 0.0319(14) Uani 1 1 d . . . . .
H34 H 0.237850 0.728553 0.369393 0.038 Uiso 1 1 calc R U . . .
H35 H 0.192203 0.744019 0.348570 0.038 Uiso 1 1 calc R U . . .
C1 C 0.6848(4) 1.0158(4) 0.38484(16) 0.0319(15) Uani 1 1 d . . . . .
H36 H 0.726423 0.996543 0.392261 0.038 Uiso 1 1 calc R U . . .
H37 H 0.684900 1.005617 0.366773 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6833(4) 1.0944(4) 0.38897(15) 0.0301(15) Uani 1 1 d . . . . .
H38 H 0.686918 1.104521 0.407189 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7462(4) 1.1260(4) 0.37481(19) 0.0377(18) Uani 1 1 d . . . . .
C4 C 0.4513(4) 1.0901(4) 0.33628(13) 0.0263(13) Uani 1 1 d . . . . .
H39 H 0.452452 1.097421 0.318027 0.032 Uiso 1 1 calc R U . . .
H40 H 0.406677 1.070647 0.340702 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4620(4) 1.1591(4) 0.35028(13) 0.0254(13) Uani 1 1 d . . . . .
H41 H 0.507679 1.177186 0.345816 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4081(5) 1.2130(4) 0.34325(15) 0.0350(16) Uani 1 1 d . . . . .
C7 C 0.4485(5) 1.0075(4) 0.43674(13) 0.0344(17) Uani 1 1 d . . . . .
H42 H 0.406713 0.996535 0.446097 0.041 Uiso 1 1 calc R U . . .
H43 H 0.484422 0.975606 0.442006 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4708(4) 1.0823(4) 0.44234(14) 0.0329(16) Uani 1 1 d . . . . .
H44 H 0.433094 1.113062 0.437271 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4830(6) 1.0914(4) 0.47109(14) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.6875(4) 0.8149(4) 0.42238(18) 0.0405(19) Uani 1 1 d . . . . .
H45 H 0.733737 0.822584 0.415842 0.049 Uiso 1 1 calc R U . . .
H46 H 0.668628 0.859114 0.427579 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6905(4) 0.7660(5) 0.44526(17) 0.0389(18) Uani 1 1 d . . . . .
H47 H 0.712353 0.722824 0.439826 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7338(5) 0.7971(5) 0.4677(2) 0.053(3) Uani 1 1 d . . . . .
C13 C 0.4134(4) 0.7826(4) 0.44887(15) 0.0313(15) Uani 1 1 d . . . . .
H48 H 0.388941 0.816186 0.459184 0.038 Uiso 1 1 calc R U . . .
H49 H 0.381623 0.763861 0.436402 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4429(4) 0.7238(4) 0.46593(15) 0.0337(16) Uani 1 1 d . . . . .
H50 H 0.476767 0.744602 0.477462 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3844(5) 0.6942(6) 0.48233(18) 0.048(2) Uani 1 1 d . . . . .
C16 C 0.5290(4) 0.6105(4) 0.38019(16) 0.0324(16) Uani 1 1 d . . . . .
H51 H 0.498637 0.577747 0.371821 0.039 Uiso 1 1 calc R U . . .
H52 H 0.564091 0.624656 0.368103 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5631(4) 0.5763(4) 0.40324(16) 0.0314(15) Uani 1 1 d . . . . .
H53 H 0.526511 0.558193 0.414242 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6102(4) 0.5148(4) 0.39528(17) 0.0354(17) Uani 1 1 d . . . . .
C19 C 0.7378(4) 0.8482(4) 0.34385(15) 0.0300(15) Uani 1 1 d . . . . .
H54 H 0.768617 0.879545 0.352735 0.036 Uiso 1 1 calc R U . . .
H55 H 0.729612 0.808477 0.354662 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7708(4) 0.8251(4) 0.31863(15) 0.0317(15) Uani 1 1 d . . . . .
H56 H 0.781627 0.865622 0.308197 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8384(4) 0.7864(4) 0.32556(18) 0.0364(17) Uani 1 1 d . . . . .
C22 C 0.5388(4) 0.6790(5) 0.30411(17) 0.0404(18) Uani 1 1 d . . . . .
H57 H 0.535269 0.631420 0.309717 0.049 Uiso 1 1 calc R U . . .
H58 H 0.492567 0.696233 0.300927 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5816(5) 0.6829(5) 0.27979(18) 0.0415(19) Uani 1 1 d . . . . .
H59 H 0.626846 0.661669 0.282730 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5432(7) 0.6430(7) 0.2583(2) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.5333(4) 0.9514(4) 0.28310(13) 0.0294(14) Uani 1 1 d . . . . .
H60 H 0.493284 0.970482 0.274548 0.035 Uiso 1 1 calc R U . . .
H61 H 0.550535 0.985420 0.295052 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5904(4) 0.9335(4) 0.26324(13) 0.0289(14) Uani 1 1 d . . . . .
H62 H 0.572275 0.899726 0.251055 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6095(4) 1.0012(4) 0.24898(13) 0.0318(15) Uani 1 1 d . . . . .
C28 C 0.3335(5) 0.9349(6) 0.30133(18) 0.050(2) Uani 1 1 d . . . . .
H63 H 0.331787 0.982192 0.295333 0.060 Uiso 0.5 1 calc R U P C 1
H64 H 0.372107 0.912337 0.292992 0.060 Uiso 0.5 1 calc R U P C 1
H65 H 0.342650 0.979748 0.293872 0.060 Uiso 0.5 1 calc R U P D 2
H66 H 0.361417 0.900242 0.292832 0.060 Uiso 0.5 1 calc R U P D 2
C29A C 0.2633(13) 0.8963(13) 0.2933(3) 0.043(4) Uani 0.5 1 d D U P A 1
H67 H 0.224685 0.924476 0.299419 0.051 Uiso 0.5 1 calc R U P A 1
C30A C 0.2571(9) 0.8922(10) 0.2638(3) 0.049(3) Uani 0.5 1 d D U P A 1
C29B C 0.2558(12) 0.9166(12) 0.3003(3) 0.039(3) Uani 0.5 1 d D U P B 2
H68 H 0.229883 0.948014 0.311337 0.047 Uiso 0.5 1 calc R U P B 2
C30B C 0.2319(10) 0.9264(11) 0.2724(3) 0.055(4) Uani 0.5 1 d D U P B 2
C31 C 0.2715(4) 0.9040(4) 0.39938(17) 0.0358(17) Uani 1 1 d . . . . .
H69 H 0.267597 0.903817 0.417780 0.043 Uiso 1 1 calc R U . . .
H70 H 0.291592 0.947615 0.394149 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2002(4) 0.8949(4) 0.38728(18) 0.0370(18) Uani 1 1 d . . . . .
H71 H 0.180609 0.850906 0.392973 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1534(5) 0.9546(5) 0.3968(3) 0.056(3) Uani 1 1 d . . . . .
C34 C 0.3433(4) 0.6754(4) 0.34277(19) 0.0373(18) Uani 1 1 d . . . . .
H72 H 0.362674 0.637118 0.333263 0.045 Uiso 1 1 calc R U . . .
H73 H 0.353518 0.668703 0.360667 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2644(4) 0.6795(4) 0.33856(19) 0.0389(18) Uani 1 1 d . . . . .
H74 H 0.254899 0.685848 0.320400 0.047 Uiso 1 1 calc R U . . .
C36 C 0.2311(4) 0.6111(5) 0.3477(2) 0.048(2) Uani 1 1 d . . . . .
S13 S 0.06519(12) 0.77274(12) 0.31764(5) 0.0461(5) Uani 1 1 d . . . . .
O26 O 0.0955(5) 0.8378(5) 0.3228(3) 0.103(4) Uani 1 1 d . . . . .
O27 O 0.1153(4) 0.7171(4) 0.32332(19) 0.069(2) Uani 1 1 d . . . . .
O28 O 0.0254(7) 0.7612(8) 0.2961(3) 0.126(6) Uani 1 1 d . . . . .
H75 H 0.048591 0.768700 0.283334 0.189 Uiso 1 1 calc R U . . .
O29 O 0.0076(4) 0.7638(5) 0.3380(2) 0.084(3) Uani 1 1 d . . . . .
S14 S 0.6832(2) 0.7209(2) 0.21240(6) 0.0766(10) Uani 1 1 d . . . . .
O30 O 0.6908(7) 0.6871(7) 0.23677(17) 0.102(4) Uani 1 1 d . . . . .
H76 H 0.706775 0.714501 0.247121 0.152 Uiso 1 1 calc R U . . .
O31 O 0.6654(6) 0.6644(6) 0.1942(2) 0.093(3) Uani 1 1 d . . . . .
O32 O 0.6263(7) 0.7760(6) 0.2137(2) 0.097(4) Uani 1 1 d . . . . .
O33 O 0.7479(9) 0.7489(11) 0.2014(3) 0.163(8) Uani 1 1 d . . . . .
S15A S 0.6071(3) 0.5781(3) 0.49257(10) 0.0568(14) Uani 0.5 1 d . U P E -1
O34A O 0.5294(11) 0.5836(11) 0.4891(3) 0.077(5) Uani 0.5 1 d . U P E -1
O35A O 0.6487(15) 0.6117(12) 0.4713(4) 0.088(6) Uani 0.5 1 d . U P E -1
O36A O 0.6252(13) 0.5013(9) 0.4917(4) 0.087(6) Uani 0.5 1 d . U P E -1
O37A O 0.6226(11) 0.6065(13) 0.5199(4) 0.078(6) Uani 0.5 1 d . U P E -1
H77 H 0.662721 0.597727 0.523721 0.117 Uiso 0.5 1 calc R U P E -1
S16A S 0.7827(4) 1.0378(4) 0.44681(13) 0.0313(16) Uani 0.25 1 d D . P F 1
O38A O 0.7086(9) 1.0499(11) 0.4509(4) 0.037(5) Uiso 0.25 1 d D . P F 1
O39A O 0.8111(12) 1.0897(12) 0.4312(4) 0.038(6) Uiso 0.25 1 d D . P F 1
O40A O 0.7831(14) 0.9725(11) 0.4322(5) 0.057(8) Uiso 0.25 1 d D . P F 1
O41A O 0.8154(12) 1.0301(13) 0.4700(4) 0.050(6) Uiso 0.25 1 d D . P F 1
H78 H 0.813525 1.066612 0.477907 0.075 Uiso 0.25 1 calc R U P F 1
S16B S 0.8437(4) 1.0039(4) 0.44351(13) 0.0292(14) Uani 0.25 1 d D . P G 2
O38B O 0.9130(9) 0.9948(11) 0.4335(4) 0.036(5) Uiso 0.25 1 d D . P G 2
O39B O 0.8147(12) 1.0702(10) 0.4349(4) 0.040(6) Uiso 0.25 1 d D . P G 2
O40B O 0.7974(11) 0.9479(11) 0.4357(4) 0.039(5) Uiso 0.25 1 d D . P G 2
O41B O 0.8467(10) 1.0079(10) 0.4713(3) 0.031(4) Uiso 0.25 1 d D . P G 2
H79 H 0.872262 1.039670 0.475556 0.047 Uiso 0.25 1 calc R U P G 2
O42 O 0.6496(5) 0.9392(5) 0.4707(2) 0.082(3) Uani 1 1 d . . . . .
O43 O 0.5884(6) 1.0914(6) 0.52312(14) 0.086(3) Uani 1 1 d . . . . .
O44 O 0.5237(8) 1.1732(7) 0.2753(2) 0.114(4) Uani 1 1 d . . . . .
O45 O 0.7539(7) 1.0050(8) 0.2992(2) 0.122(6) Uani 1 1 d . . . . .
O46 O 0.4652(8) 0.3720(7) 0.3718(3) 0.130(6) Uani 1 1 d . . . . .
O47 O 0.9016(11) 0.7801(12) 0.2669(4) 0.202(10) Uani 1 1 d . . . . .
O48 O 0.3764(13) 0.5459(8) 0.4209(3) 0.186(9) Uani 1 1 d . . . . .
O49 O 0.6865(16) 0.5173(17) 0.2249(5) 0.34(2) Uani 1 1 d . . . . .
O50 O 0.4432(15) 0.5306(13) 0.2961(6) 0.273(15) Uani 1 1 d . . . . .
O51 O 0.6624(5) 0.3900(5) 0.3554(2) 0.087(3) Uani 1 1 d . . . . .
O52A O 0.7999(8) 0.6902(8) 0.2697(3) 0.053(3) Uiso 0.5 1 d . . P H 1
O53A O 0.8823(10) 0.7120(10) 0.2079(3) 0.072(5) Uiso 0.5 1 d . . P I 1
O54A O 0.8688(8) 0.8688(8) 0.500000 0.121(6) Uiso 1 2 d S . P J 1
O55A O 0.205(3) 0.603(3) 0.2727(10) 0.22(2) Uiso 0.5 1 d . . P K 1
O56A O 0.6130(11) 1.1689(11) 0.3160(4) 0.081(5) Uiso 0.5 1 d . . P L 1
O57A O 0.0326(14) 0.9556(14) 0.3087(5) 0.103(7) Uiso 0.5 1 d . . P M 1
O58A O 0.5195(12) 0.3604(11) 0.3219(4) 0.084(6) Uiso 0.5 1 d . . P N 1
O59A O 0.6301(13) 0.7550(13) 0.5313(4) 0.093(6) Uiso 0.5 1 d . . P O 1
O52B O 0.6098(12) 0.2562(12) 0.3402(4) 0.086(6) Uiso 0.5 1 d . . P P 2
O53B O 0.4954(15) 0.8124(15) 0.2296(5) 0.113(8) Uiso 0.5 1 d . . P Q 2
O54B O 0.269(2) 0.648(2) 0.4180(7) 0.162(14) Uiso 0.5 1 d . . P R 2
O55B O 0.2978(11) 0.5976(11) 0.2887(4) 0.080(5) Uiso 0.5 1 d . . P S 2
O56B O 0.9385(19) 0.8070(19) 0.4127(7) 0.147(11) Uiso 0.5 1 d . . P T 2
O57B O 0.5970(19) 0.4511(19) 0.4655(7) 0.150(12) Uiso 0.5 1 d . . P U 2
O58B O 0.8168(19) 0.6471(19) 0.4598(7) 0.146(11) Uiso 0.5 1 d . . P V 2
O59B O 0.7442(9) 1.0886(9) 0.4593(3) 0.060(4) Uiso 0.5 1 d . . P W 2
O60B O 0.6795(9) 1.0709(8) 0.4535(3) 0.055(3) Uiso 0.5 1 d . . P W 2
O61B O 0.7919(11) 1.1174(11) 0.4378(4) 0.075(5) Uiso 0.5 1 d . . P X 3
O62B O 0.2937(10) 0.7371(10) 0.2718(4) 0.076(5) Uiso 0.5 1 d . . P Y -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N3 2.123(6) . ?
Rh1 N2 2.137(6) . ?
Rh1 N1 2.146(6) . ?
Rh1 S1 2.3478(17) . ?
Rh1 S3 2.3486(18) . ?
Rh1 S2 2.3540(16) . ?
Rh2 N4 2.126(7) . ?
Rh2 N6 2.131(6) . ?
Rh2 N5 2.137(6) . ?
Rh2 S6 2.3503(18) . ?
Rh2 S5 2.3535(18) . ?
Rh2 S4 2.3601(19) . ?
Rh3 N8 2.114(7) . ?
Rh3 N7 2.143(6) . ?
Rh3 N9 2.158(7) . ?
Rh3 S9 2.3404(17) . ?
Rh3 S7 2.3464(18) . ?
Rh3 S8 2.3513(19) . ?
Rh4 N10B 2.09(3) . ?
Rh4 N12 2.134(6) . ?
Rh4 N11 2.140(7) . ?
Rh4 N10A 2.20(3) . ?
Rh4 S11 2.3466(19) . ?
Rh4 S10 2.3499(19) . ?
Rh4 S12 2.364(2) . ?
Zn1 O1 1.975(5) . ?
Zn1 S4 2.3578(18) . ?
Zn1 S1 2.3703(19) . ?
Zn1 S7 2.3762(18) . ?
Zn2 O1 1.974(5) . ?
Zn2 S11 2.3694(19) . ?
Zn2 S5 2.3702(18) . ?
Zn2 S3 2.3830(19) . ?
Zn3 O1 1.970(5) . ?
Zn3 S10 2.3573(18) . ?
Zn3 S2 2.3675(18) . ?
Zn3 S9 2.3705(18) . ?
Zn4 O1 1.975(5) . ?
Zn4 S6 2.3749(18) . ?
Zn4 S12 2.3786(19) . ?
Zn4 S8 2.3829(19) . ?
S1 C1 1.846(8) . ?
S2 C4 1.846(7) . ?
S3 C7 1.835(7) . ?
S4 C10 1.841(9) . ?
S5 C13 1.855(8) . ?
S6 C16 1.847(8) . ?
S7 C19 1.857(7) . ?
S8 C22 1.846(8) . ?
S9 C25 1.832(8) . ?
S10 C28 1.848(10) . ?
S11 C31 1.861(8) . ?
S12 C34 1.857(8) . ?
O2 C3 1.207(11) . ?
O3 C3 1.319(11) . ?
O3 H1 0.8200 . ?
O4 C6 1.204(10) . ?
O5 C6 1.312(10) . ?
O5 H2 0.8200 . ?
O6 C9 1.322(13) . ?
O6 H3 0.8200 . ?
O7 C9 1.253(12) . ?
O8 C12 1.164(16) . ?
O9 C12 1.337(15) . ?
O9 H4 0.8200 . ?
O10 C15 1.346(14) . ?
O11 C15 1.241(14) . ?
O12 C18 1.228(10) . ?
O13 C18 1.305(10) . ?
O13 H5 0.8200 . ?
O14 C21 1.201(10) . ?
O15 C21 1.336(10) . ?
O15 H6 0.8200 . ?
O16 C24 1.21(2) . ?
O17 C24 1.318(16) . ?
O18 C27 1.214(10) . ?
O19 C27 1.326(10) . ?
O19 H7 0.8200 . ?
O20A C30A 1.195(19) . ?
O21A C30A 1.206(18) . ?
O20B C30B 1.21(2) . ?
O21B C30B 1.218(19) . ?
O22 C33 1.211(14) . ?
O23 C33 1.357(15) . ?
O23 H8 0.8200 . ?
O24 C36 1.211(13) . ?
O25 C36 1.326(13) . ?
O25 H9 0.8200 . ?
N1 C2 1.501(9) . ?
N1 H10 0.8900 . ?
N1 H11 0.8900 . ?
N2 C5 1.496(9) . ?
N2 H12 0.8900 . ?
N2 H13 0.8900 . ?
N3 C8 1.492(10) . ?
N3 H14 0.8900 . ?
N3 H15 0.8900 . ?
N4 C11 1.498(11) . ?
N4 H16 0.8900 . ?
N4 H17 0.8900 . ?
N5 C14 1.490(11) . ?
N5 H18 0.8900 . ?
N5 H19 0.8900 . ?
N6 C17 1.512(10) . ?
N6 H20 0.8900 . ?
N6 H21 0.8900 . ?
N7 C20 1.503(11) . ?
N7 H22 0.8900 . ?
N7 H23 0.8900 . ?
N8 C23 1.502(12) . ?
N8 H24 0.8900 . ?
N8 H25 0.8900 . ?
N9 C26 1.484(10) . ?
N9 H26 0.8900 . ?
N9 H27 0.8900 . ?
N10A C29A 1.50(3) . ?
N10A H28 0.8900 . ?
N10A H29 0.8900 . ?
N10B C29B 1.48(3) . ?
N10B H30 0.8900 . ?
N10B H31 0.8900 . ?
N11 C32 1.475(12) . ?
N11 H32 0.8900 . ?
N11 H33 0.8900 . ?
N12 C35 1.466(11) . ?
N12 H34 0.8900 . ?
N12 H35 0.8900 . ?
C1 C2 1.538(10) . ?
C1 H36 0.9700 . ?
C1 H37 0.9700 . ?
C2 C3 1.552(11) . ?
C2 H38 0.9800 . ?
C4 C5 1.540(10) . ?
C4 H39 0.9700 . ?
C4 H40 0.9700 . ?
C5 C6 1.522(10) . ?
C5 H41 0.9800 . ?
C7 C8 1.540(11) . ?
C7 H42 0.9700 . ?
C7 H43 0.9700 . ?
C8 C9 1.540(10) . ?
C8 H44 0.9800 . ?
C10 C11 1.532(11) . ?
C10 H45 0.9700 . ?
C10 H46 0.9700 . ?
C11 C12 1.567(13) . ?
C11 H47 0.9800 . ?
C13 C14 1.558(10) . ?
C13 H48 0.9700 . ?
C13 H49 0.9700 . ?
C14 C15 1.534(11) . ?
C14 H50 0.9800 . ?
C16 C17 1.531(10) . ?
C16 H51 0.9700 . ?
C16 H52 0.9700 . ?
C17 C18 1.556(11) . ?
C17 H53 0.9800 . ?
C19 C20 1.538(11) . ?
C19 H54 0.9700 . ?
C19 H55 0.9700 . ?
C20 C21 1.552(10) . ?
C20 H56 0.9800 . ?
C22 C23 1.525(13) . ?
C22 H57 0.9700 . ?
C22 H58 0.9700 . ?
C23 C24 1.559(13) . ?
C23 H59 0.9800 . ?
C25 C26 1.559(10) . ?
C25 H60 0.9700 . ?
C25 H61 0.9700 . ?
C26 C27 1.556(11) . ?
C26 H62 0.9800 . ?
C28 C29B 1.55(2) . ?
C28 C29A 1.61(3) . ?
C28 H63 0.9700 . ?
C28 H64 0.9700 . ?
C28 H65 0.9700 . ?
C28 H66 0.9700 . ?
C29A C30A 1.557(13) . ?
C29A H67 0.9800 . ?
C29B C30B 1.547(12) . ?
C29B H68 0.9800 . ?
C31 C32 1.529(11) . ?
C31 H69 0.9700 . ?
C31 H70 0.9700 . ?
C32 C33 1.552(12) . ?
C32 H71 0.9800 . ?
C34 C35 1.546(11) . ?
C34 H72 0.9700 . ?
C34 H73 0.9700 . ?
C35 C36 1.549(12) . ?
C35 H74 0.9800 . ?
S13 O28 1.389(10) . ?
S13 O26 1.415(9) . ?
S13 O27 1.481(7) . ?
S13 O29 1.556(9) . ?
O28 H75 0.8200 . ?
S14 O30 1.446(10) . ?
S14 O33 1.481(17) . ?
S14 O31 1.495(11) . ?
S14 O32 1.535(12) . ?
O30 H76 0.8200 . ?
S15A O34A 1.52(2) . ?
S15A O35A 1.53(2) . ?
S15A O36A 1.529(19) . ?
S15A O37A 1.57(2) . ?
O37A H77 0.8200 . ?
S16A O41A 1.382(18) . ?
S16A O39A 1.407(18) . ?
S16A O38A 1.470(18) . ?
S16A O40A 1.480(19) . ?
O41A H78 0.8200 . ?
S16B O38B 1.453(17) . ?
S16B O40B 1.465(17) . ?
S16B O41B 1.466(16) . ?
S16B O39B 1.473(18) . ?
O41B H79 0.8200 . ?
O52B O56B 1.37(4) 4_645 ?
O59B O60B 1.33(2) . ?

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
_geom_angle_publ_flag
N3 Rh1 N2 91.2(2) . . ?
N3 Rh1 N1 91.2(2) . . ?
N2 Rh1 N1 91.5(2) . . ?
N3 Rh1 S1 88.69(18) . . ?
N2 Rh1 S1 177.44(17) . . ?
N1 Rh1 S1 85.97(17) . . ?
N3 Rh1 S3 85.28(19) . . ?
N2 Rh1 S3 89.08(17) . . ?
N1 Rh1 S3 176.43(18) . . ?
S1 Rh1 S3 93.46(6) . . ?
N3 Rh1 S2 176.16(18) . . ?
N2 Rh1 S2 85.12(16) . . ?
N1 Rh1 S2 88.00(17) . . ?
S1 Rh1 S2 94.99(6) . . ?
S3 Rh1 S2 95.56(6) . . ?
N4 Rh2 N6 90.9(3) . . ?
N4 Rh2 N5 92.2(3) . . ?
N6 Rh2 N5 90.8(3) . . ?
N4 Rh2 S6 176.83(19) . . ?
N6 Rh2 S6 86.00(18) . . ?
N5 Rh2 S6 87.36(18) . . ?
N4 Rh2 S5 88.21(19) . . ?
N6 Rh2 S5 175.89(19) . . ?
N5 Rh2 S5 85.26(19) . . ?
S6 Rh2 S5 94.88(6) . . ?
N4 Rh2 S4 85.3(2) . . ?
N6 Rh2 S4 88.47(19) . . ?
N5 Rh2 S4 177.39(18) . . ?
S6 Rh2 S4 95.08(7) . . ?
S5 Rh2 S4 95.45(6) . . ?
N8 Rh3 N7 92.3(3) . . ?
N8 Rh3 N9 91.6(3) . . ?
N7 Rh3 N9 93.2(3) . . ?
N8 Rh3 S9 88.2(2) . . ?
N7 Rh3 S9 178.2(2) . . ?
N9 Rh3 S9 85.10(18) . . ?
N8 Rh3 S7 177.5(2) . . ?
N7 Rh3 S7 85.15(19) . . ?
N9 Rh3 S7 88.6(2) . . ?
S9 Rh3 S7 94.31(6) . . ?
N8 Rh3 S8 85.4(2) . . ?
N7 Rh3 S8 88.4(2) . . ?
N9 Rh3 S8 176.67(19) . . ?
S9 Rh3 S8 93.37(6) . . ?
S7 Rh3 S8 94.51(6) . . ?
N10B Rh4 N12 93.4(9) . . ?
N10B Rh4 N11 86.0(6) . . ?
N12 Rh4 N11 92.2(3) . . ?
N12 Rh4 N10A 89.0(9) . . ?
N11 Rh4 N10A 96.5(8) . . ?
N10B Rh4 S11 170.7(6) . . ?
N12 Rh4 S11 88.71(19) . . ?
N11 Rh4 S11 84.9(2) . . ?
N10A Rh4 S11 177.3(7) . . ?
N10B Rh4 S10 83.4(9) . . ?
N12 Rh4 S10 176.77(19) . . ?
N11 Rh4 S10 87.60(19) . . ?
N10A Rh4 S10 87.8(8) . . ?
S11 Rh4 S10 94.49(7) . . ?
N10B Rh4 S12 94.1(6) . . ?
N12 Rh4 S12 84.77(19) . . ?
N11 Rh4 S12 176.98(19) . . ?
N10A Rh4 S12 83.3(7) . . ?
S11 Rh4 S12 95.11(6) . . ?
S10 Rh4 S12 95.41(7) . . ?
O1 Zn1 S4 106.82(14) . . ?
O1 Zn1 S1 111.96(15) . . ?
S4 Zn1 S1 111.59(7) . . ?
O1 Zn1 S7 107.41(14) . . ?
S4 Zn1 S7 111.88(7) . . ?
S1 Zn1 S7 107.15(7) . . ?
O1 Zn2 S11 108.01(14) . . ?
O1 Zn2 S5 109.09(14) . . ?
S11 Zn2 S5 110.48(7) . . ?
O1 Zn2 S3 107.80(14) . . ?
S11 Zn2 S3 111.18(7) . . ?
S5 Zn2 S3 110.18(7) . . ?
O1 Zn3 S10 111.96(14) . . ?
O1 Zn3 S2 108.73(14) . . ?
S10 Zn3 S2 108.87(7) . . ?
O1 Zn3 S9 107.91(15) . . ?
S10 Zn3 S9 108.53(7) . . ?
S2 Zn3 S9 110.86(6) . . ?
O1 Zn4 S6 110.52(14) . . ?
O1 Zn4 S12 106.24(14) . . ?
S6 Zn4 S12 110.33(7) . . ?
O1 Zn4 S8 109.10(14) . . ?
S6 Zn4 S8 109.95(7) . . ?
S12 Zn4 S8 110.64(7) . . ?
C1 S1 Rh1 97.4(3) . . ?
C1 S1 Zn1 101.3(3) . . ?
Rh1 S1 Zn1 112.43(7) . . ?
C4 S2 Rh1 97.8(2) . . ?
C4 S2 Zn3 102.1(2) . . ?
Rh1 S2 Zn3 115.04(7) . . ?
C7 S3 Rh1 97.1(3) . . ?
C7 S3 Zn2 101.9(3) . . ?
Rh1 S3 Zn2 117.13(7) . . ?
C10 S4 Zn1 102.1(3) . . ?
C10 S4 Rh2 98.1(3) . . ?
Zn1 S4 Rh2 115.80(7) . . ?
C13 S5 Rh2 97.7(3) . . ?
C13 S5 Zn2 103.6(2) . . ?
Rh2 S5 Zn2 114.80(8) . . ?
C16 S6 Rh2 98.5(3) . . ?
C16 S6 Zn4 103.3(3) . . ?
Rh2 S6 Zn4 111.83(7) . . ?
C19 S7 Rh3 98.3(3) . . ?
C19 S7 Zn1 101.1(2) . . ?
Rh3 S7 Zn1 115.09(7) . . ?
C22 S8 Rh3 97.8(3) . . ?
C22 S8 Zn4 101.7(3) . . ?
Rh3 S8 Zn4 113.48(7) . . ?
C25 S9 Rh3 98.4(2) . . ?
C25 S9 Zn3 99.5(2) . . ?
Rh3 S9 Zn3 114.13(7) . . ?
C28 S10 Rh4 98.0(3) . . ?
C28 S10 Zn3 102.5(3) . . ?
Rh4 S10 Zn3 111.07(7) . . ?
C31 S11 Rh4 96.8(3) . . ?
C31 S11 Zn2 100.4(3) . . ?
Rh4 S11 Zn2 115.64(7) . . ?
C34 S12 Rh4 97.6(3) . . ?
C34 S12 Zn4 101.0(3) . . ?
Rh4 S12 Zn4 115.91(8) . . ?
Zn3 O1 Zn2 109.5(2) . . ?
Zn3 O1 Zn4 109.1(2) . . ?
Zn2 O1 Zn4 110.7(2) . . ?
Zn3 O1 Zn1 108.9(2) . . ?
Zn2 O1 Zn1 109.4(2) . . ?
Zn4 O1 Zn1 109.2(2) . . ?
C3 O3 H1 109.5 . . ?
C6 O5 H2 109.5 . . ?
C9 O6 H3 109.5 . . ?
C12 O9 H4 109.5 . . ?
C18 O13 H5 109.5 . . ?
C21 O15 H6 109.5 . . ?
C27 O19 H7 109.5 . . ?
C33 O23 H8 109.5 . . ?
C36 O25 H9 109.5 . . ?
C2 N1 Rh1 112.4(4) . . ?
C2 N1 H10 109.1 . . ?
Rh1 N1 H10 109.1 . . ?
C2 N1 H11 109.1 . . ?
Rh1 N1 H11 109.1 . . ?
H10 N1 H11 107.9 . . ?
C5 N2 Rh1 111.9(4) . . ?
C5 N2 H12 109.2 . . ?
Rh1 N2 H12 109.2 . . ?
C5 N2 H13 109.2 . . ?
Rh1 N2 H13 109.2 . . ?
H12 N2 H13 107.9 . . ?
C8 N3 Rh1 114.1(5) . . ?
C8 N3 H14 108.7 . . ?
Rh1 N3 H14 108.7 . . ?
C8 N3 H15 108.7 . . ?
Rh1 N3 H15 108.7 . . ?
H14 N3 H15 107.6 . . ?
C11 N4 Rh2 112.9(5) . . ?
C11 N4 H16 109.0 . . ?
Rh2 N4 H16 109.0 . . ?
C11 N4 H17 109.0 . . ?
Rh2 N4 H17 109.0 . . ?
H16 N4 H17 107.8 . . ?
C14 N5 Rh2 112.6(5) . . ?
C14 N5 H18 109.1 . . ?
Rh2 N5 H18 109.1 . . ?
C14 N5 H19 109.1 . . ?
Rh2 N5 H19 109.1 . . ?
H18 N5 H19 107.8 . . ?
C17 N6 Rh2 112.5(4) . . ?
C17 N6 H20 109.1 . . ?
Rh2 N6 H20 109.1 . . ?
C17 N6 H21 109.1 . . ?
Rh2 N6 H21 109.1 . . ?
H20 N6 H21 107.8 . . ?
C20 N7 Rh3 112.7(5) . . ?
C20 N7 H22 109.1 . . ?
Rh3 N7 H22 109.1 . . ?
C20 N7 H23 109.1 . . ?
Rh3 N7 H23 109.1 . . ?
H22 N7 H23 107.8 . . ?
C23 N8 Rh3 113.5(5) . . ?
C23 N8 H24 108.9 . . ?
Rh3 N8 H24 108.9 . . ?
C23 N8 H25 108.9 . . ?
Rh3 N8 H25 108.9 . . ?
H24 N8 H25 107.7 . . ?
C26 N9 Rh3 112.0(4) . . ?
C26 N9 H26 109.2 . . ?
Rh3 N9 H26 109.2 . . ?
C26 N9 H27 109.2 . . ?
Rh3 N9 H27 109.2 . . ?
H26 N9 H27 107.9 . . ?
C29A N10A Rh4 111.4(16) . . ?
C29A N10A H28 109.3 . . ?
Rh4 N10A H28 109.3 . . ?
C29A N10A H29 109.3 . . ?
Rh4 N10A H29 109.3 . . ?
H28 N10A H29 108.0 . . ?
C29B N10B Rh4 112.2(15) . . ?
C29B N10B H30 109.2 . . ?
Rh4 N10B H30 109.2 . . ?
C29B N10B H31 109.2 . . ?
Rh4 N10B H31 109.2 . . ?
H30 N10B H31 107.9 . . ?
C32 N11 Rh4 114.0(5) . . ?
C32 N11 H32 108.7 . . ?
Rh4 N11 H32 108.7 . . ?
C32 N11 H33 108.7 . . ?
Rh4 N11 H33 108.7 . . ?
H32 N11 H33 107.6 . . ?
C35 N12 Rh4 112.7(5) . . ?
C35 N12 H34 109.1 . . ?
Rh4 N12 H34 109.1 . . ?
C35 N12 H35 109.1 . . ?
Rh4 N12 H35 109.1 . . ?
H34 N12 H35 107.8 . . ?
C2 C1 S1 109.1(5) . . ?
C2 C1 H36 109.9 . . ?
S1 C1 H36 109.9 . . ?
C2 C1 H37 109.9 . . ?
S1 C1 H37 109.9 . . ?
H36 C1 H37 108.3 . . ?
N1 C2 C1 110.3(6) . . ?
N1 C2 C3 110.0(6) . . ?
C1 C2 C3 108.0(6) . . ?
N1 C2 H38 109.5 . . ?
C1 C2 H38 109.5 . . ?
C3 C2 H38 109.5 . . ?
O2 C3 O3 121.9(8) . . ?
O2 C3 C2 122.0(7) . . ?
O3 C3 C2 116.1(8) . . ?
C5 C4 S2 108.4(5) . . ?
C5 C4 H39 110.0 . . ?
S2 C4 H39 110.0 . . ?
C5 C4 H40 110.0 . . ?
S2 C4 H40 110.0 . . ?
H39 C4 H40 108.4 . . ?
N2 C5 C6 110.3(6) . . ?
N2 C5 C4 108.3(6) . . ?
C6 C5 C4 112.7(6) . . ?
N2 C5 H41 108.5 . . ?
C6 C5 H41 108.5 . . ?
C4 C5 H41 108.5 . . ?
O4 C6 O5 124.8(8) . . ?
O4 C6 C5 123.3(7) . . ?
O5 C6 C5 111.9(7) . . ?
C8 C7 S3 108.4(5) . . ?
C8 C7 H42 110.0 . . ?
S3 C7 H42 110.0 . . ?
C8 C7 H43 110.0 . . ?
S3 C7 H43 110.0 . . ?
H42 C7 H43 108.4 . . ?
N3 C8 C9 112.7(7) . . ?
N3 C8 C7 109.8(6) . . ?
C9 C8 C7 109.8(6) . . ?
N3 C8 H44 108.2 . . ?
C9 C8 H44 108.2 . . ?
C7 C8 H44 108.2 . . ?
O7 C9 O6 125.1(8) . . ?
O7 C9 C8 122.0(9) . . ?
O6 C9 C8 112.8(7) . . ?
C11 C10 S4 109.4(6) . . ?
C11 C10 H45 109.8 . . ?
S4 C10 H45 109.8 . . ?
C11 C10 H46 109.8 . . ?
S4 C10 H46 109.8 . . ?
H45 C10 H46 108.2 . . ?
N4 C11 C10 110.0(6) . . ?
N4 C11 C12 109.9(8) . . ?
C10 C11 C12 111.8(7) . . ?
N4 C11 H47 108.4 . . ?
C10 C11 H47 108.4 . . ?
C12 C11 H47 108.4 . . ?
O8 C12 O9 126.6(11) . . ?
O8 C12 C11 124.8(10) . . ?
O9 C12 C11 108.5(11) . . ?
C14 C13 S5 107.0(5) . . ?
C14 C13 H48 110.3 . . ?
S5 C13 H48 110.3 . . ?
C14 C13 H49 110.3 . . ?
S5 C13 H49 110.3 . . ?
H48 C13 H49 108.6 . . ?
N5 C14 C15 116.2(7) . . ?
N5 C14 C13 108.8(6) . . ?
C15 C14 C13 109.1(7) . . ?
N5 C14 H50 107.5 . . ?
C15 C14 H50 107.5 . . ?
C13 C14 H50 107.5 . . ?
O11 C15 O10 123.6(9) . . ?
O11 C15 C14 121.4(9) . . ?
O10 C15 C14 114.9(9) . . ?
C17 C16 S6 109.6(6) . . ?
C17 C16 H51 109.7 . . ?
S6 C16 H51 109.7 . . ?
C17 C16 H52 109.7 . . ?
S6 C16 H52 109.7 . . ?
H51 C16 H52 108.2 . . ?
N6 C17 C16 111.3(6) . . ?
N6 C17 C18 109.7(6) . . ?
C16 C17 C18 111.8(7) . . ?
N6 C17 H53 108.0 . . ?
C16 C17 H53 108.0 . . ?
C18 C17 H53 108.0 . . ?
O12 C18 O13 125.0(8) . . ?
O12 C18 C17 123.6(8) . . ?
O13 C18 C17 111.3(7) . . ?
C20 C19 S7 108.5(5) . . ?
C20 C19 H54 110.0 . . ?
S7 C19 H54 110.0 . . ?
C20 C19 H55 110.0 . . ?
S7 C19 H55 110.0 . . ?
H54 C19 H55 108.4 . . ?
N7 C20 C19 109.0(6) . . ?
N7 C20 C21 111.7(7) . . ?
C19 C20 C21 106.8(6) . . ?
N7 C20 H56 109.8 . . ?
C19 C20 H56 109.8 . . ?
C21 C20 H56 109.8 . . ?
O14 C21 O15 125.3(8) . . ?
O14 C21 C20 123.1(7) . . ?
O15 C21 C20 111.4(7) . . ?
C23 C22 S8 109.0(6) . . ?
C23 C22 H57 109.9 . . ?
S8 C22 H57 109.9 . . ?
C23 C22 H58 109.9 . . ?
S8 C22 H58 109.9 . . ?
H57 C22 H58 108.3 . . ?
N8 C23 C22 109.8(7) . . ?
N8 C23 C24 109.8(9) . . ?
C22 C23 C24 108.9(8) . . ?
N8 C23 H59 109.4 . . ?
C22 C23 H59 109.4 . . ?
C24 C23 H59 109.4 . . ?
O16 C24 O17 124.1(12) . . ?
O16 C24 C23 119.1(12) . . ?
O17 C24 C23 116.7(12) . . ?
C26 C25 S9 108.6(5) . . ?
C26 C25 H60 110.0 . . ?
S9 C25 H60 110.0 . . ?
C26 C25 H61 110.0 . . ?
S9 C25 H61 110.0 . . ?
H60 C25 H61 108.4 . . ?
N9 C26 C27 112.4(6) . . ?
N9 C26 C25 108.5(6) . . ?
C27 C26 C25 107.7(6) . . ?
N9 C26 H62 109.4 . . ?
C27 C26 H62 109.4 . . ?
C25 C26 H62 109.4 . . ?
O18 C27 O19 125.5(7) . . ?
O18 C27 C26 124.4(7) . . ?
O19 C27 C26 110.1(6) . . ?
C29B C28 S10 101.1(8) . . ?
C29A C28 S10 113.4(8) . . ?
C29A C28 H63 108.9 . . ?
S10 C28 H63 108.9 . . ?
C29A C28 H64 108.9 . . ?
S10 C28 H64 108.9 . . ?
H63 C28 H64 107.7 . . ?
C29B C28 H65 111.5 . . ?
S10 C28 H65 111.5 . . ?
C29B C28 H66 111.5 . . ?
S10 C28 H66 111.5 . . ?
H65 C28 H66 109.4 . . ?
N10A C29A C30A 112.9(19) . . ?
N10A C29A C28 110.9(16) . . ?
C30A C29A C28 110.5(15) . . ?
N10A C29A H67 107.4 . . ?
C30A C29A H67 107.4 . . ?
C28 C29A H67 107.4 . . ?
O20A C30A O21A 125.0(17) . . ?
O20A C30A C29A 119.7(18) . . ?
O21A C30A C29A 115.2(17) . . ?
N10B C29B C30B 113.7(18) . . ?
N10B C29B C28 107.3(15) . . ?
C30B C29B C28 107.3(15) . . ?
N10B C29B H68 109.5 . . ?
C30B C29B H68 109.5 . . ?
C28 C29B H68 109.5 . . ?
O20B C30B O21B 120.3(17) . . ?
O20B C30B C29B 119.0(19) . . ?
O21B C30B C29B 118.3(19) . . ?
C32 C31 S11 107.7(6) . . ?
C32 C31 H69 110.2 . . ?
S11 C31 H69 110.2 . . ?
C32 C31 H70 110.2 . . ?
S11 C31 H70 110.2 . . ?
H69 C31 H70 108.5 . . ?
N11 C32 C31 109.6(6) . . ?
N11 C32 C33 112.9(8) . . ?
C31 C32 C33 107.9(8) . . ?
N11 C32 H71 108.8 . . ?
C31 C32 H71 108.8 . . ?
C33 C32 H71 108.8 . . ?
O22 C33 O23 123.5(10) . . ?
O22 C33 C32 122.8(11) . . ?
O23 C33 C32 113.7(9) . . ?
C35 C34 S12 107.2(6) . . ?
C35 C34 H72 110.3 . . ?
S12 C34 H72 110.3 . . ?
C35 C34 H73 110.3 . . ?
S12 C34 H73 110.3 . . ?
H72 C34 H73 108.5 . . ?
N12 C35 C34 109.4(7) . . ?
N12 C35 C36 110.5(7) . . ?
C34 C35 C36 108.9(7) . . ?
N12 C35 H74 109.3 . . ?
C34 C35 H74 109.3 . . ?
C36 C35 H74 109.3 . . ?
O24 C36 O25 122.0(9) . . ?
O24 C36 C35 122.5(9) . . ?
O25 C36 C35 115.4(10) . . ?
O28 S13 O26 122.0(9) . . ?
O28 S13 O27 114.3(6) . . ?
O26 S13 O27 109.7(5) . . ?
O28 S13 O29 98.3(8) . . ?
O26 S13 O29 105.3(7) . . ?
O27 S13 O29 104.5(5) . . ?
S13 O28 H75 109.5 . . ?
O30 S14 O33 115.2(10) . . ?
O30 S14 O31 105.1(7) . . ?
O33 S14 O31 102.3(9) . . ?
O30 S14 O32 110.4(6) . . ?
O33 S14 O32 111.7(9) . . ?
O31 S14 O32 111.8(7) . . ?
S14 O30 H76 109.5 . . ?
O34A S15A O35A 114.0(12) . . ?
O34A S15A O36A 107.0(12) . . ?
O35A S15A O36A 105.8(14) . . ?
O34A S15A O37A 105.9(12) . . ?
O35A S15A O37A 114.9(11) . . ?
O36A S15A O37A 108.9(12) . . ?
S15A O37A H77 109.5 . . ?
O41A S16A O39A 114.3(12) . . ?
O41A S16A O38A 109.7(12) . . ?
O39A S16A O38A 110.5(12) . . ?
O41A S16A O40A 111.4(13) . . ?
O39A S16A O40A 107.8(12) . . ?
O38A S16A O40A 102.5(11) . . ?
S16A O41A H78 109.5 . . ?
O38B S16B O40B 112.0(11) . . ?
O38B S16B O41B 109.5(11) . . ?
O40B S16B O41B 110.0(11) . . ?
O38B S16B O39B 110.2(11) . . ?
O40B S16B O39B 108.9(11) . . ?
O41B S16B O39B 106.0(11) . . ?
S16B O41B H79 109.5 . . ?

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
_geom_torsion_publ_flag
Rh1 S1 C1 C2 39.2(5) . . . . ?
Zn1 S1 C1 C2 153.9(5) . . . . ?
Rh1 N1 C2 C1 44.0(7) . . . . ?
Rh1 N1 C2 C3 163.0(5) . . . . ?
S1 C1 C2 N1 -56.6(7) . . . . ?
S1 C1 C2 C3 -176.9(5) . . . . ?
N1 C2 C3 O2 -27.2(10) . . . . ?
C1 C2 C3 O2 93.2(9) . . . . ?
N1 C2 C3 O3 155.7(7) . . . . ?
C1 C2 C3 O3 -83.9(9) . . . . ?
Rh1 S2 C4 C5 37.3(5) . . . . ?
Zn3 S2 C4 C5 155.1(4) . . . . ?
Rh1 N2 C5 C6 174.8(5) . . . . ?
Rh1 N2 C5 C4 51.0(6) . . . . ?
S2 C4 C5 N2 -59.1(6) . . . . ?
S2 C4 C5 C6 178.6(5) . . . . ?
N2 C5 C6 O4 0.7(12) . . . . ?
C4 C5 C6 O4 121.9(10) . . . . ?
N2 C5 C6 O5 178.8(8) . . . . ?
C4 C5 C6 O5 -60.0(10) . . . . ?
Rh1 S3 C7 C8 41.7(6) . . . . ?
Zn2 S3 C7 C8 161.5(5) . . . . ?
Rh1 N3 C8 C9 164.5(5) . . . . ?
Rh1 N3 C8 C7 41.7(7) . . . . ?
S3 C7 C8 N3 -56.6(7) . . . . ?
S3 C7 C8 C9 179.0(6) . . . . ?
N3 C8 C9 O7 171.9(8) . . . . ?
C7 C8 C9 O7 -65.4(10) . . . . ?
N3 C8 C9 O6 -10.3(10) . . . . ?
C7 C8 C9 O6 112.5(8) . . . . ?
Zn1 S4 C10 C11 154.0(6) . . . . ?
Rh2 S4 C10 C11 35.3(7) . . . . ?
Rh2 N4 C11 C10 47.2(8) . . . . ?
Rh2 N4 C11 C12 170.7(5) . . . . ?
S4 C10 C11 N4 -55.3(9) . . . . ?
S4 C10 C11 C12 -177.7(7) . . . . ?
N4 C11 C12 O8 -8.4(14) . . . . ?
C10 C11 C12 O8 113.9(12) . . . . ?
N4 C11 C12 O9 174.8(8) . . . . ?
C10 C11 C12 O9 -62.8(11) . . . . ?
Rh2 S5 C13 C14 40.0(6) . . . . ?
Zn2 S5 C13 C14 157.9(5) . . . . ?
Rh2 N5 C14 C15 172.3(5) . . . . ?
Rh2 N5 C14 C13 48.8(7) . . . . ?
S5 C13 C14 N5 -59.6(7) . . . . ?
S5 C13 C14 C15 172.7(6) . . . . ?
N5 C14 C15 O11 167.9(8) . . . . ?
C13 C14 C15 O11 -68.7(11) . . . . ?
N5 C14 C15 O10 -12.4(11) . . . . ?
C13 C14 C15 O10 111.0(9) . . . . ?
Rh2 S6 C16 C17 34.4(5) . . . . ?
Zn4 S6 C16 C17 149.4(5) . . . . ?
Rh2 N6 C17 C16 44.5(8) . . . . ?
Rh2 N6 C17 C18 168.7(5) . . . . ?
S6 C16 C17 N6 -53.1(8) . . . . ?
S6 C16 C17 C18 -176.1(5) . . . . ?
N6 C17 C18 O12 8.8(12) . . . . ?
C16 C17 C18 O12 132.8(9) . . . . ?
N6 C17 C18 O13 -169.8(7) . . . . ?
C16 C17 C18 O13 -45.9(10) . . . . ?
Rh3 S7 C19 C20 37.3(5) . . . . ?
Zn1 S7 C19 C20 155.0(5) . . . . ?
Rh3 N7 C20 C19 48.4(7) . . . . ?
Rh3 N7 C20 C21 166.2(5) . . . . ?
S7 C19 C20 N7 -57.2(7) . . . . ?
S7 C19 C20 C21 -178.0(5) . . . . ?
N7 C20 C21 O14 -29.5(12) . . . . ?
C19 C20 C21 O14 89.6(10) . . . . ?
N7 C20 C21 O15 155.2(8) . . . . ?
C19 C20 C21 O15 -85.7(9) . . . . ?
Rh3 S8 C22 C23 37.5(6) . . . . ?
Zn4 S8 C22 C23 153.5(6) . . . . ?
Rh3 N8 C23 C22 45.6(8) . . . . ?
Rh3 N8 C23 C24 165.3(7) . . . . ?
S8 C22 C23 N8 -55.6(9) . . . . ?
S8 C22 C23 C24 -175.9(8) . . . . ?
N8 C23 C24 O16 -32.4(19) . . . . ?
C22 C23 C24 O16 87.8(18) . . . . ?
N8 C23 C24 O17 149.9(10) . . . . ?
C22 C23 C24 O17 -89.8(12) . . . . ?
Rh3 S9 C25 C26 37.7(5) . . . . ?
Zn3 S9 C25 C26 154.1(4) . . . . ?
Rh3 N9 C26 C27 168.1(5) . . . . ?
Rh3 N9 C26 C25 49.2(7) . . . . ?
S9 C25 C26 N9 -58.5(7) . . . . ?
S9 C25 C26 C27 179.5(5) . . . . ?
N9 C26 C27 O18 -1.3(11) . . . . ?
C25 C26 C27 O18 118.1(8) . . . . ?
N9 C26 C27 O19 178.5(6) . . . . ?
C25 C26 C27 O19 -62.1(8) . . . . ?
Rh4 S10 C28 C29B 46.0(10) . . . . ?
Zn3 S10 C28 C29B 159.8(10) . . . . ?
Rh4 S10 C28 C29A 29.1(12) . . . . ?
Zn3 S10 C28 C29A 142.9(11) . . . . ?
Rh4 N10A C29A C30A 166.4(16) . . . . ?
Rh4 N10A C29A C28 42(2) . . . . ?
S10 C28 C29A N10A -48.8(19) . . . . ?
S10 C28 C29A C30A -174.8(13) . . . . ?
N10A C29A C30A O20A -18(3) . . . . ?
C28 C29A C30A O20A 106(2) . . . . ?
N10A C29A C30A O21A 166(2) . . . . ?
C28 C29A C30A O21A -69(2) . . . . ?
Rh4 N10B C29B C30B 173.7(15) . . . . ?
Rh4 N10B C29B C28 55.2(18) . . . . ?
S10 C28 C29B N10B -66.9(16) . . . . ?
S10 C28 C29B C30B 170.6(13) . . . . ?
N10B C29B C30B O20B -21(3) . . . . ?
C28 C29B C30B O20B 97(2) . . . . ?
N10B C29B C30B O21B 176(2) . . . . ?
C28 C29B C30B O21B -65(2) . . . . ?
Rh4 S11 C31 C32 42.6(6) . . . . ?
Zn2 S11 C31 C32 160.3(5) . . . . ?
Rh4 N11 C32 C31 43.7(8) . . . . ?
Rh4 N11 C32 C33 163.9(6) . . . . ?
S11 C31 C32 N11 -58.3(7) . . . . ?
S11 C31 C32 C33 178.4(6) . . . . ?
N11 C32 C33 O22 -13.5(13) . . . . ?
C31 C32 C33 O22 107.7(12) . . . . ?
N11 C32 C33 O23 167.9(8) . . . . ?
C31 C32 C33 O23 -70.9(10) . . . . ?
Rh4 S12 C34 C35 37.9(6) . . . . ?
Zn4 S12 C34 C35 156.3(6) . . . . ?
Rh4 N12 C35 C34 50.4(8) . . . . ?
Rh4 N12 C35 C36 170.3(6) . . . . ?
S12 C34 C35 N12 -59.3(8) . . . . ?
S12 C34 C35 C36 179.8(7) . . . . ?
N12 C35 C36 O24 -25.0(13) . . . . ?
C34 C35 C36 O24 95.2(11) . . . . ?
N12 C35 C36 O25 155.7(9) . . . . ?
C34 C35 C36 O25 -84.0(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H2 S14 0.82 2.70 3.467(8) 155.8 5_675 yes
O5 H2 O31 0.82 1.81 2.609(12) 162.7 5_675 yes
O6 H3 O43 0.82 1.76 2.565(10) 165.5 . yes
O13 H5 O51 0.82 1.83 2.607(10) 158.6 . yes
O15 H6 S13 0.82 2.88 3.593(7) 146.9 1_655 yes
O15 H6 O29 0.82 1.82 2.643(10) 175.8 1_655 yes
O19 H7 O42 0.82 1.77 2.550(10) 157.7 8_654 yes
O23 H8 O31 0.82 1.78 2.573(15) 162.1 7_465 yes
N1 H11 O14 0.89 2.38 3.050(9) 132.7 4_655 yes
N2 H12 O24 0.89 2.48 3.340(10) 162.1 4 yes
N2 H13 O29 0.89 2.08 2.963(10) 169.1 4 yes
N3 H15 O29 0.89 2.57 3.360(13) 148.7 4 yes
N4 H16 O18 0.89 2.58 3.368(9) 147.7 7_465 yes
N6 H20 O2 0.89 2.33 3.208(9) 168.1 4_645 yes
N8 H25 S14 0.89 2.86 3.677(8) 152.8 . yes
N8 H25 O30 0.89 2.27 3.001(13) 139.2 . yes
N8 H25 O32 0.89 2.47 3.169(13) 135.8 . yes
N9 H26 O45 0.89 2.20 3.049(12) 160.5 . yes
N9 H27 O11 0.89 2.04 2.891(10) 159.7 8_654 yes
N11 H33 O26 0.89 2.24 3.086(13) 158.1 . yes
N12 H34 O4 0.89 2.41 2.900(9) 114.8 4_545 yes
N12 H35 O27 0.89 2.06 2.839(10) 145.3 . yes
C1 H37 S7 0.97 2.77 3.532(8) 136.2 . yes
C2 H38 O14 0.98 2.50 3.063(10) 116.4 4_655 yes
C4 H39 O43 0.97 2.51 3.421(10) 155.5 8_654 yes
C4 H40 S10 0.97 2.86 3.597(8) 133.1 . yes
C7 H43 O19 0.97 2.54 3.246(10) 129.3 7_465 yes
C8 H44 O27 0.98 2.29 3.206(11) 155.0 4 yes
C10 H45 O51 0.97 2.65 3.564(12) 157.9 4_655 yes
C13 H48 O32 0.97 2.47 3.286(14) 142.1 7_465 yes
C14 H50 O18 0.98 2.29 3.206(10) 154.9 7_465 yes
C16 H52 O3 0.97 2.54 3.350(10) 140.4 4_645 yes
C19 H54 O51 0.97 2.58 3.392(13) 141.0 4_655 yes
C25 H60 O7 0.97 2.60 3.372(11) 136.6 8_654 yes
C25 H61 S2 0.97 2.86 3.642(8) 137.8 . yes
C28 H64 S9 0.97 2.79 3.615(11) 143.0 . yes
C31 H69 O32 0.97 2.49 3.430(15) 164.3 7_465 yes
C31 H70 O25 0.97 2.58 3.194(13) 121.3 4 yes
C32 H71 O4 0.98 2.36 3.303(10) 160.2 4_545 yes

_refine_diff_density_max         1.257
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.143

