#------------------------------------------------------------------------------
#$Date: 2021-07-03 22:34:47 +0300 (Sat, 03 Jul 2021) $
#$Revision: 266940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518857.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_4518857
loop_
_publ_author_name
'Barlow, Jeffrey M.'
'Ziller, Joseph W.'
'Yang, Jenny Y.'
_publ_section_title
;
 Inhibiting the Hydrogen Evolution Reaction (HER) with Proximal Cations: A
 Strategy for Promoting Selective Electrocatalytic Reduction
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              8155
_journal_page_last               8164
_journal_paper_doi               10.1021/acscatal.1c01527
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C73 H88 B2 N4 Na O5 Rh S2'
_chemical_formula_weight         1313.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.4189(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9569(14)
_cell_length_b                   14.9929(11)
_cell_length_c                   23.8375(18)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.22
_cell_volume                     6561.7(8)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            78075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         1.109
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.187
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         15942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+6.9142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12695
_reflns_number_total             15942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01527_si_003.cif
_cod_data_source_block           jyy166
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518857
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.931
_exptl_absorpt_special_details
; 
Reflections not merged 
79752 Corrected reflections written to file jyy166s.hkl 
Estimated minimum and maximum transmission:  0.6932  0.7457 
The ratio (0.9296) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.17408(2) 0.68310(2) 0.57811(2) 0.01944(6) Uani 1 1 d . . . . .
S1 S 0.22860(5) 0.67866(7) 0.50075(4) 0.01969(19) Uani 0.85 1 d . . P A 1
S1B S 0.2124(4) 0.7133(4) 0.5032(3) 0.0324(14) Uani 0.15 1 d . . P A 2
S2 S 0.13696(3) 0.69834(4) 0.66289(3) 0.02203(12) Uani 1 1 d . . . . .
Na1 Na 0.20847(5) 0.35101(6) 0.61486(4) 0.0237(2) Uani 1 1 d . . . . .
O1 O 0.08441(14) 0.52606(17) 0.52562(10) 0.0345(5) Uiso 0.85 1 d . . P A 1
O2 O 0.20715(13) 0.27377(17) 0.52773(11) 0.0257(5) Uiso 0.75 1 d . . P B 1
O1B O 0.0621(6) 0.5561(8) 0.5309(5) 0.023(2) Uiso 0.15 1 d . . P A 2
O2B O 0.2249(3) 0.2426(4) 0.5484(3) 0.0187(13) Uiso 0.25 1 d . . P B 2
O3 O 0.08416(10) 0.31243(11) 0.55809(7) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.21047(9) 0.26133(11) 0.69430(7) 0.0241(4) Uani 1 1 d . . . . .
O5 O 0.32267(9) 0.37760(12) 0.69851(7) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.23200(11) 0.80136(14) 0.60243(9) 0.0253(4) Uani 1 1 d . . . . .
H1 H 0.1984 0.8501 0.5835 0.030 Uiso 1 1 calc R U . . .
N2 N 0.34056(12) 0.36690(16) 0.57991(10) 0.0339(5) Uani 1 1 d . . . . .
N3 N 0.09407(10) 0.40224(12) 0.66039(8) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.29607(14) 0.80877(18) 0.57844(11) 0.0285(5) Uani 1 1 d . . . . .
H1A H 0.3348 0.7683 0.5997 0.034 Uiso 1 1 calc R U . . .
H1B H 0.3151 0.8705 0.5835 0.034 Uiso 1 1 calc R U . . .
C2 C 0.27681(14) 0.78527(17) 0.51573(11) 0.0280(5) Uani 1 1 d . . . . .
H2A H 0.3219 0.7823 0.5020 0.034 Uiso 0.85 1 calc R U P A 1
H2B H 0.2458 0.8330 0.4937 0.034 Uiso 0.85 1 calc R U P A 1
H2C H 0.3200 0.7604 0.5049 0.034 Uiso 0.15 1 calc R U P A 2
H2D H 0.2611 0.8394 0.4922 0.034 Uiso 0.15 1 calc R U P A 2
C3 C 0.30631(15) 0.6034(2) 0.52247(12) 0.0335(6) Uani 1 1 d . . . . .
H3A H 0.3292 0.5960 0.4897 0.040 Uiso 1 1 calc R U . A 1
H3B H 0.3429 0.6306 0.5550 0.040 Uiso 1 1 calc R U . A 1
C4 C 0.28544(15) 0.51272(19) 0.54088(12) 0.0321(6) Uani 1 1 d . . . . .
H4A H 0.2460 0.4869 0.5099 0.039 Uiso 1 1 calc R U . . .
H4B H 0.2674 0.5186 0.5763 0.039 Uiso 1 1 calc R U . . .
C5 C 0.35215(16) 0.4512(2) 0.55281(14) 0.0422(7) Uani 1 1 d . . . . .
H5A H 0.3649 0.4384 0.5158 0.051 Uiso 1 1 calc R U . . .
H5B H 0.3939 0.4826 0.5784 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3363(2) 0.2853(3) 0.54304(18) 0.0339(8) Uiso 0.75 1 d . . P B 1
H6A H 0.3764 0.2861 0.5232 0.041 Uiso 0.75 1 calc R U P B 1
H6B H 0.3420 0.2314 0.5678 0.041 Uiso 0.75 1 calc R U P B 1
C6B C 0.3283(7) 0.3230(9) 0.5286(6) 0.038(3) Uiso 0.25 1 d . . P B 2
H6C H 0.3745 0.3146 0.5170 0.045 Uiso 0.25 1 calc R U P B 2
H6D H 0.2943 0.3574 0.4979 0.045 Uiso 0.25 1 calc R U P B 2
C7 C 0.2648(2) 0.2819(3) 0.49897(16) 0.0334(8) Uiso 0.75 1 d . . P B 1
H7A H 0.2580 0.3369 0.4753 0.040 Uiso 0.75 1 calc R U P B 1
H7B H 0.2639 0.2303 0.4729 0.040 Uiso 0.75 1 calc R U P B 1
C7B C 0.2944(6) 0.2307(7) 0.5375(5) 0.028(2) Uiso 0.25 1 d . . P B 2
H7C H 0.2898 0.1935 0.5024 0.033 Uiso 0.25 1 calc R U P B 2
H7D H 0.3268 0.1992 0.5706 0.033 Uiso 0.25 1 calc R U P B 2
C8 C 0.1383(2) 0.2668(3) 0.48633(17) 0.0299(8) Uiso 0.75 1 d . . P B 1
H8A H 0.1264 0.3240 0.4653 0.036 Uiso 0.75 1 calc R U P B 1
H8B H 0.1405 0.2197 0.4577 0.036 Uiso 0.75 1 calc R U P B 1
C8B C 0.1663(6) 0.2557(7) 0.4969(5) 0.023(2) Uiso 0.25 1 d . . P B 2
H8C H 0.1694 0.2106 0.4673 0.028 Uiso 0.25 1 calc R U P B 2
H8D H 0.1702 0.3156 0.4804 0.028 Uiso 0.25 1 calc R U P B 2
C9 C 0.08367(17) 0.24584(19) 0.51544(12) 0.0367(6) Uani 1 1 d . . . . .
H9A H 0.0934 0.1866 0.5341 0.044 Uiso 0.75 1 calc R U P B 1
H9B H 0.0354 0.2440 0.4874 0.044 Uiso 0.75 1 calc R U P B 1
H9C H 0.0426 0.2556 0.4811 0.044 Uiso 0.25 1 calc R U P B 2
H9D H 0.0788 0.1857 0.5313 0.044 Uiso 0.25 1 calc R U P B 2
C10 C 0.02104(14) 0.30908(17) 0.58037(11) 0.0278(5) Uani 1 1 d . . . C 2
H10A H 0.0213 0.2541 0.6034 0.033 Uiso 1 1 calc R U . C 2
H10B H -0.0236 0.3095 0.5483 0.033 Uiso 1 1 calc R U . C 2
C11 C 0.02329(12) 0.38987(16) 0.61783(10) 0.0229(5) Uani 1 1 d . . . . .
H11A H 0.0128 0.4434 0.5928 0.027 Uiso 1 1 calc R U . C 2
H11B H -0.0155 0.3847 0.6388 0.027 Uiso 1 1 calc R U . C 2
C12 C 0.10326(13) 0.33994(16) 0.70966(10) 0.0213(5) Uani 1 1 d . . . . .
H12A H 0.0549 0.3283 0.7169 0.026 Uiso 1 1 calc R U . . .
H12B H 0.1337 0.3691 0.7446 0.026 Uiso 1 1 calc R U . . .
C13 C 0.13794(13) 0.25100(16) 0.70097(11) 0.0236(5) Uani 1 1 d . . . . .
H13A H 0.1390 0.2121 0.7347 0.028 Uiso 1 1 calc R U . . .
H13B H 0.1077 0.2213 0.6661 0.028 Uiso 1 1 calc R U . . .
C14 C 0.26272(13) 0.2778(2) 0.74785(11) 0.0298(6) Uani 1 1 d . . . . .
H14A H 0.2683 0.2243 0.7729 0.036 Uiso 1 1 calc R U . . .
H14B H 0.2466 0.3281 0.7685 0.036 Uiso 1 1 calc R U . . .
C15 C 0.33383(14) 0.3001(2) 0.73418(11) 0.0316(6) Uani 1 1 d . . . . .
H15A H 0.3717 0.3117 0.7703 0.038 Uiso 1 1 calc R U . . .
H15B H 0.3501 0.2498 0.7136 0.038 Uiso 1 1 calc R U . . .
C16 C 0.38691(14) 0.4038(2) 0.68199(12) 0.0316(6) Uani 1 1 d . . . . .
H16A H 0.4294 0.3968 0.7156 0.038 Uiso 1 1 calc R U . . .
H16B H 0.3830 0.4677 0.6712 0.038 Uiso 1 1 calc R U . . .
C17 C 0.39947(14) 0.35091(19) 0.63255(12) 0.0322(6) Uani 1 1 d . . . . .
H17A H 0.4468 0.3679 0.6252 0.039 Uiso 1 1 calc R U . . .
H17B H 0.4014 0.2867 0.6424 0.039 Uiso 1 1 calc R U . . .
C18 C 0.10223(12) 0.49538(15) 0.68135(10) 0.0196(4) Uani 1 1 d . . . . .
H18A H 0.0842 0.5004 0.7168 0.024 Uiso 1 1 calc R U . . .
H18B H 0.0722 0.5350 0.6515 0.024 Uiso 1 1 calc R U . . .
C19 C 0.18130(12) 0.52560(15) 0.69468(10) 0.0180(4) Uani 1 1 d . . . . .
H19A H 0.2110 0.4858 0.7246 0.022 Uiso 1 1 calc R U . . .
H19B H 0.1992 0.5196 0.6592 0.022 Uiso 1 1 calc R U . . .
C20 C 0.19212(12) 0.62127(15) 0.71589(10) 0.0209(5) Uani 1 1 d . . . . .
H20A H 0.2442 0.6374 0.7227 0.025 Uiso 1 1 calc R U . . .
H20B H 0.1783 0.6267 0.7531 0.025 Uiso 1 1 calc R U . . .
C21 C 0.18076(15) 0.80420(16) 0.68700(12) 0.0285(5) Uani 1 1 d . . . . .
H21A H 0.1456 0.8531 0.6733 0.034 Uiso 1 1 calc R U . . .
H21B H 0.1944 0.8056 0.7299 0.034 Uiso 1 1 calc R U . . .
C22 C 0.24754(14) 0.82008(17) 0.66537(10) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.2635 0.8828 0.6728 0.031 Uiso 1 1 calc R U . . .
H22B H 0.2875 0.7810 0.6864 0.031 Uiso 1 1 calc R U . . .
C23 C 0.11850(16) 0.5852(2) 0.54803(12) 0.0198(6) Uiso 0.85 1 d . . P A 1
C23B C 0.1052(10) 0.6159(13) 0.5557(8) 0.027(4) Uiso 0.15 1 d . . P A 2
B1 B 0.18020(13) -0.01466(17) 0.40852(11) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.14207(12) 0.08075(15) 0.38369(9) 0.0182(4) Uani 1 1 d . . . . .
C25 C 0.17840(13) 0.15366(16) 0.36665(10) 0.0214(5) Uani 1 1 d . . . . .
H25 H 0.2283 0.1473 0.3668 0.026 Uiso 1 1 calc R U . . .
C26 C 0.14404(15) 0.23508(16) 0.34943(10) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.1710 0.2832 0.3392 0.031 Uiso 1 1 calc R U . . .
C27 C 0.07082(15) 0.24598(17) 0.34725(11) 0.0279(5) Uani 1 1 d . . . . .
H27 H 0.0468 0.3007 0.3346 0.033 Uiso 1 1 calc R U . . .
C28 C 0.03326(14) 0.17558(16) 0.36388(11) 0.0255(5) Uani 1 1 d . . . . .
H28 H -0.0169 0.1821 0.3627 0.031 Uiso 1 1 calc R U . . .
C29 C 0.06828(12) 0.09578(15) 0.38219(10) 0.0210(5) Uani 1 1 d . . . . .
H29 H 0.0414 0.0492 0.3942 0.025 Uiso 1 1 calc R U . . .
C30 C 0.14481(11) -0.09864(15) 0.36598(9) 0.0168(4) Uani 1 1 d . . . . .
C31 C 0.18185(12) -0.18040(15) 0.36966(9) 0.0189(4) Uani 1 1 d . . . . .
H31 H 0.2286 -0.1850 0.3958 0.023 Uiso 1 1 calc R U . . .
C32 C 0.15366(13) -0.25505(15) 0.33698(10) 0.0215(5) Uani 1 1 d . . . . .
H32 H 0.1805 -0.3092 0.3417 0.026 Uiso 1 1 calc R U . . .
C33 C 0.08615(13) -0.25009(16) 0.29743(10) 0.0226(5) Uani 1 1 d . . . . .
H33 H 0.0665 -0.3004 0.2747 0.027 Uiso 1 1 calc R U . . .
C34 C 0.04813(12) -0.17057(16) 0.29182(10) 0.0221(5) Uani 1 1 d . . . . .
H34 H 0.0020 -0.1662 0.2649 0.026 Uiso 1 1 calc R U . . .
C35 C 0.07699(12) -0.09661(16) 0.32539(10) 0.0197(4) Uani 1 1 d . . . . .
H35 H 0.0497 -0.0428 0.3206 0.024 Uiso 1 1 calc R U . . .
C36 C 0.26807(12) -0.01288(15) 0.41159(10) 0.0190(4) Uani 1 1 d . . . . .
C37 C 0.32518(13) -0.01919(16) 0.46133(11) 0.0243(5) Uani 1 1 d . . . . .
H37 H 0.3140 -0.0227 0.4980 0.029 Uiso 1 1 calc R U . . .
C38 C 0.39809(13) -0.02058(18) 0.45922(13) 0.0313(6) Uani 1 1 d . . . . .
H38 H 0.4352 -0.0260 0.4941 0.038 Uiso 1 1 calc R U . . .
C39 C 0.41676(14) -0.01427(18) 0.40719(13) 0.0341(6) Uani 1 1 d . . . . .
H39 H 0.4664 -0.0151 0.4059 0.041 Uiso 1 1 calc R U . . .
C40 C 0.36177(14) -0.00663(17) 0.35655(12) 0.0307(6) Uani 1 1 d . . . . .
H40 H 0.3736 -0.0013 0.3202 0.037 Uiso 1 1 calc R U . . .
C41 C 0.28952(13) -0.00677(16) 0.35934(11) 0.0248(5) Uani 1 1 d . . . . .
H41 H 0.2527 -0.0025 0.3242 0.030 Uiso 1 1 calc R U . . .
C42 C 0.16069(11) -0.02489(15) 0.47189(9) 0.0181(4) Uani 1 1 d . . . . .
C43 C 0.19170(13) 0.03221(17) 0.51843(10) 0.0252(5) Uani 1 1 d . . . . .
H43 H 0.2298 0.0712 0.5148 0.030 Uiso 1 1 calc R U . . .
C44 C 0.16886(14) 0.03399(19) 0.56950(11) 0.0304(6) Uani 1 1 d . . . . .
H44 H 0.1922 0.0726 0.6001 0.036 Uiso 1 1 calc R U . . .
C45 C 0.11232(14) -0.02020(18) 0.57588(11) 0.0288(6) Uani 1 1 d . . . . .
H45 H 0.0956 -0.0179 0.6103 0.035 Uiso 1 1 calc R U . . .
C46 C 0.08052(13) -0.07768(18) 0.53142(11) 0.0265(5) Uani 1 1 d . . . . .
H46 H 0.0416 -0.1153 0.5352 0.032 Uiso 1 1 calc R U . . .
C47 C 0.10538(12) -0.08070(16) 0.48115(10) 0.0221(5) Uani 1 1 d . . . . .
H47 H 0.0839 -0.1224 0.4519 0.027 Uiso 1 1 calc R U . . .
B2 B 0.65117(13) 0.50824(17) 0.67286(11) 0.0194(5) Uani 1 1 d . . . . .
C48 C 0.61367(12) 0.60386(15) 0.64691(9) 0.0176(4) Uani 1 1 d . . . . .
C49 C 0.54096(12) 0.62187(16) 0.64734(11) 0.0226(5) Uani 1 1 d . . . . .
H49 H 0.5148 0.5782 0.6628 0.027 Uiso 1 1 calc R U . . .
C50 C 0.50587(13) 0.70047(17) 0.62622(11) 0.0259(5) Uani 1 1 d . . . . .
H50 H 0.4566 0.7094 0.6272 0.031 Uiso 1 1 calc R U . . .
C51 C 0.54222(13) 0.76635(16) 0.60360(10) 0.0245(5) Uani 1 1 d . . . . .
H51 H 0.5184 0.8206 0.5894 0.029 Uiso 1 1 calc R U . . .
C52 C 0.61380(13) 0.75167(16) 0.60205(10) 0.0230(5) Uani 1 1 d . . . . .
H52 H 0.6396 0.7959 0.5867 0.028 Uiso 1 1 calc R U . . .
C53 C 0.64805(12) 0.67152(15) 0.62316(10) 0.0201(5) Uani 1 1 d . . . . .
H53 H 0.6970 0.6626 0.6213 0.024 Uiso 1 1 calc R U . . .
C54 C 0.63048(12) 0.49351(17) 0.73545(10) 0.0236(5) Uani 1 1 d . . . . .
C55 C 0.58517(13) 0.4258(2) 0.74670(11) 0.0306(6) Uani 1 1 d . . . . .
H55 H 0.5667 0.3830 0.7173 0.037 Uiso 1 1 calc R U . . .
C56 C 0.56587(14) 0.4183(2) 0.79938(12) 0.0402(7) Uani 1 1 d . . . . .
H56 H 0.5344 0.3716 0.8049 0.048 Uiso 1 1 calc R U . . .
C57 C 0.59230(15) 0.4782(2) 0.84340(12) 0.0436(8) Uani 1 1 d . . . . .
H57 H 0.5795 0.4729 0.8794 0.052 Uiso 1 1 calc R U . . .
C58 C 0.63777(16) 0.5462(2) 0.83447(12) 0.0408(7) Uani 1 1 d . . . . .
H58 H 0.6569 0.5876 0.8646 0.049 Uiso 1 1 calc R U . . .
C59 C 0.65533(14) 0.55381(19) 0.78141(11) 0.0307(6) Uani 1 1 d . . . . .
H59 H 0.6855 0.6019 0.7759 0.037 Uiso 1 1 calc R U . . .
C60 C 0.74041(12) 0.50985(15) 0.68045(11) 0.0210(5) Uani 1 1 d . . . . .
C61 C 0.79341(13) 0.50974(16) 0.73298(11) 0.0248(5) Uani 1 1 d . . . . .
H61 H 0.7782 0.5081 0.7680 0.030 Uiso 1 1 calc R U . . .
C62 C 0.86794(13) 0.51202(16) 0.73596(13) 0.0297(6) Uani 1 1 d . . . . .
H62 H 0.9022 0.5121 0.7726 0.036 Uiso 1 1 calc R U . . .
C63 C 0.89191(14) 0.51411(16) 0.68589(13) 0.0319(6) Uani 1 1 d . . . . .
H63 H 0.9425 0.5162 0.6877 0.038 Uiso 1 1 calc R U . . .
C64 C 0.84123(14) 0.51305(17) 0.63302(13) 0.0324(6) Uani 1 1 d . . . . .
H64 H 0.8570 0.5139 0.5982 0.039 Uiso 1 1 calc R U . . .
C65 C 0.76721(13) 0.51070(16) 0.63052(12) 0.0266(5) Uani 1 1 d . . . . .
H65 H 0.7334 0.5096 0.5936 0.032 Uiso 1 1 calc R U . . .
C66 C 0.61850(12) 0.42623(15) 0.62793(10) 0.0210(5) Uani 1 1 d . . . . .
C67 C 0.64513(13) 0.33927(17) 0.64055(12) 0.0279(5) Uani 1 1 d . . . . .
H67 H 0.6824 0.3295 0.6749 0.033 Uiso 1 1 calc R U . . .
C68 C 0.61911(14) 0.26644(17) 0.60474(13) 0.0313(6) Uani 1 1 d . . . . .
H68 H 0.6387 0.2087 0.6149 0.038 Uiso 1 1 calc R U . . .
C69 C 0.56484(14) 0.27848(17) 0.55445(12) 0.0293(6) Uani 1 1 d . . . . .
H69 H 0.5462 0.2291 0.5304 0.035 Uiso 1 1 calc R U . . .
C70 C 0.53800(14) 0.36344(17) 0.53966(11) 0.0275(5) Uani 1 1 d . . . . .
H70 H 0.5017 0.3728 0.5047 0.033 Uiso 1 1 calc R U . . .
C71 C 0.56436(13) 0.43548(16) 0.57612(10) 0.0232(5) Uani 1 1 d . . . . .
H71 H 0.5448 0.4931 0.5653 0.028 Uiso 1 1 calc R U . . .
N4 N 0.36357(14) 0.63752(19) 0.69149(14) 0.0484(7) Uani 1 1 d . . . . .
C72 C 0.41102(16) 0.65047(19) 0.73059(15) 0.0374(7) Uani 1 1 d . . . . .
C73 C 0.47213(17) 0.6665(2) 0.77992(16) 0.0491(8) Uani 1 1 d . . . . .
H73A H 0.5071 0.7063 0.7684 0.074 Uiso 1 1 calc R U . . .
H73B H 0.4960 0.6098 0.7935 0.074 Uiso 1 1 calc R U . . .
H73C H 0.4546 0.6943 0.8111 0.074 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23B Rh1 N1 159.7(7) . . ?
C23 Rh1 N1 173.04(11) . . ?
C23B Rh1 S1B 105.6(7) . . ?
N1 Rh1 S1B 77.73(18) . . ?
C23B Rh1 S2 87.4(7) . . ?
C23 Rh1 S2 98.62(9) . . ?
N1 Rh1 S2 85.81(6) . . ?
S1B Rh1 S2 161.92(17) . . ?
C23 Rh1 S1 89.57(10) . . ?
N1 Rh1 S1 86.44(6) . . ?
S2 Rh1 S1 170.85(3) . . ?
C3 S1 C2 98.96(13) . . ?
C3 S1 Rh1 106.21(10) . . ?
C2 S1 Rh1 96.83(9) . . ?
C2 S1B Rh1 112.9(3) . . ?
C21 S2 C20 101.25(12) . . ?
C21 S2 Rh1 98.53(9) . . ?
C20 S2 Rh1 107.13(8) . . ?
O4 Na1 O2B 99.94(18) . . ?
O4 Na1 O2 115.28(8) . . ?
O4 Na1 O3 97.52(7) . . ?
O2B Na1 O3 74.78(16) . . ?
O2 Na1 O3 66.82(8) . . ?
O4 Na1 O5 67.56(6) . . ?
O2B Na1 O5 113.69(17) . . ?
O2 Na1 O5 125.12(8) . . ?
O3 Na1 O5 163.45(7) . . ?
O4 Na1 N3 72.23(6) . . ?
O2B Na1 N3 135.03(16) . . ?
O2 Na1 N3 129.86(8) . . ?
O3 Na1 N3 63.04(6) . . ?
O5 Na1 N3 104.04(6) . . ?
O4 Na1 N2 116.92(7) . . ?
O2B Na1 N2 65.43(16) . . ?
O2 Na1 N2 66.54(8) . . ?
O3 Na1 N2 130.41(7) . . ?
O5 Na1 N2 65.34(6) . . ?
N3 Na1 N2 158.02(7) . . ?
C8 O2 C7 110.5(3) . . ?
C8 O2 Na1 116.6(2) . . ?
C7 O2 Na1 122.3(2) . . ?
C7B O2B C8B 114.5(7) . . ?
C7B O2B Na1 119.9(6) . . ?
C8B O2B Na1 106.0(5) . . ?
C9 O3 C10 112.6(2) . . ?
C9 O3 Na1 112.97(16) . . ?
C10 O3 Na1 125.28(14) . . ?
C14 O4 C13 113.02(18) . . ?
C14 O4 Na1 119.77(15) . . ?
C13 O4 Na1 109.46(13) . . ?
C15 O5 C16 112.33(19) . . ?
C15 O5 Na1 107.85(15) . . ?
C16 O5 Na1 116.03(14) . . ?
C1 N1 C22 113.9(2) . . ?
C1 N1 Rh1 112.59(15) . . ?
C22 N1 Rh1 113.56(15) . . ?
C6B N2 C5 91.8(6) . . ?
C6B N2 C17 127.7(6) . . ?
C5 N2 C17 110.5(2) . . ?
C5 N2 C6 116.1(3) . . ?
C17 N2 C6 106.5(2) . . ?
C6B N2 Na1 104.9(5) . . ?
C5 N2 Na1 116.31(17) . . ?
C17 N2 Na1 105.82(15) . . ?
C6 N2 Na1 100.46(19) . . ?
C12 N3 C18 110.31(18) . . ?
C12 N3 C11 111.93(18) . . ?
C18 N3 C11 110.56(18) . . ?
C12 N3 Na1 100.83(13) . . ?
C18 N3 Na1 111.65(13) . . ?
C11 N3 Na1 111.24(14) . . ?
N1 C1 C2 110.7(2) . . ?
C1 C2 S1B 109.3(3) . . ?
C1 C2 S1 112.81(18) . . ?
C4 C3 S1 112.78(19) . . ?
C3 C4 C5 109.4(2) . . ?
N2 C5 C4 113.2(2) . . ?
C7 C6 N2 110.3(3) . . ?
N2 C6B C7B 106.9(9) . . ?
O2 C7 C6 109.5(3) . . ?
O2B C7B C6B 110.2(8) . . ?
C9 C8 O2 109.3(3) . . ?
O2B C8B C9 108.9(7) . . ?
O2B C8B Na1 47.1(4) . . ?
C9 C8B Na1 81.5(4) . . ?
C8 C9 O3 108.6(3) . . ?
O3 C9 C8B 106.0(4) . . ?
O3 C10 C11 106.94(19) . . ?
N3 C11 C10 113.36(19) . . ?
N3 C12 C13 114.51(19) . . ?
O4 C13 C12 112.30(19) . . ?
O4 C13 Na1 44.74(10) . . ?
C12 C13 Na1 86.48(13) . . ?
O4 C14 C15 107.8(2) . . ?
O5 C15 C14 107.7(2) . . ?
O5 C16 C17 112.8(2) . . ?
N2 C17 C16 110.5(2) . . ?
N3 C18 C19 111.50(18) . . ?
C20 C19 C18 113.28(18) . . ?
C19 C20 S2 111.04(15) . . ?
C22 C21 S2 112.84(17) . . ?
N1 C22 C21 110.2(2) . . ?
O1 C23 Rh1 175.3(3) . . ?
O1B C23B Rh1 165.6(17) . . ?
C24 B1 C42 103.40(17) . . ?
C24 B1 C36 110.50(18) . . ?
C42 B1 C36 114.54(18) . . ?
C24 B1 C30 111.55(17) . . ?
C42 B1 C30 110.01(18) . . ?
C36 B1 C30 106.92(17) . . ?
C25 C24 C29 115.0(2) . . ?
C25 C24 B1 125.3(2) . . ?
C29 C24 B1 119.53(19) . . ?
C26 C25 C24 122.6(2) . . ?
C27 C26 C25 120.2(2) . . ?
C28 C27 C26 118.7(2) . . ?
C29 C28 C27 120.5(2) . . ?
C28 C29 C24 122.8(2) . . ?
C35 C30 C31 114.8(2) . . ?
C35 C30 B1 124.7(2) . . ?
C31 C30 B1 120.46(19) . . ?
C32 C31 C30 123.4(2) . . ?
C33 C32 C31 119.8(2) . . ?
C34 C33 C32 118.8(2) . . ?
C33 C34 C35 120.6(2) . . ?
C34 C35 C30 122.6(2) . . ?
C37 C36 C41 115.0(2) . . ?
C37 C36 B1 126.7(2) . . ?
C41 C36 B1 118.3(2) . . ?
C38 C37 C36 122.4(2) . . ?
C39 C38 C37 120.7(2) . . ?
C38 C39 C40 118.9(2) . . ?
C41 C40 C39 119.6(2) . . ?
C40 C41 C36 123.3(2) . . ?
C47 C42 C43 114.9(2) . . ?
C47 C42 B1 123.17(19) . . ?
C43 C42 B1 121.3(2) . . ?
C44 C43 C42 122.8(2) . . ?
C45 C44 C43 120.2(2) . . ?
C46 C45 C44 118.9(2) . . ?
C45 C46 C47 120.2(2) . . ?
C46 C47 C42 122.9(2) . . ?
C66 B2 C54 110.65(19) . . ?
C66 B2 C48 110.34(18) . . ?
C54 B2 C48 106.14(18) . . ?
C66 B2 C60 106.90(18) . . ?
C54 B2 C60 111.69(19) . . ?
C48 B2 C60 111.18(18) . . ?
C53 C48 C49 114.8(2) . . ?
C53 C48 B2 125.50(19) . . ?
C49 C48 B2 119.7(2) . . ?
C50 C49 C48 122.9(2) . . ?
C49 C50 C51 120.5(2) . . ?
C52 C51 C50 118.8(2) . . ?
C51 C52 C53 119.8(2) . . ?
C52 C53 C48 123.2(2) . . ?
C55 C54 C59 114.8(2) . . ?
C55 C54 B2 124.5(2) . . ?
C59 C54 B2 120.6(2) . . ?
C56 C55 C54 122.8(3) . . ?
C57 C56 C55 120.4(3) . . ?
C56 C57 C58 119.0(3) . . ?
C57 C58 C59 119.9(3) . . ?
C58 C59 C54 123.1(3) . . ?
C61 C60 C65 115.3(2) . . ?
C61 C60 B2 125.8(2) . . ?
C65 C60 B2 118.8(2) . . ?
C60 C61 C62 122.6(2) . . ?
C63 C62 C61 120.2(3) . . ?
C62 C63 C64 119.0(2) . . ?
C63 C64 C65 120.3(3) . . ?
C64 C65 C60 122.5(2) . . ?
C71 C66 C67 115.2(2) . . ?
C71 C66 B2 125.0(2) . . ?
C67 C66 B2 119.8(2) . . ?
C68 C67 C66 122.8(2) . . ?
C69 C68 C67 120.0(2) . . ?
C68 C69 C70 119.2(2) . . ?
C69 C70 C71 120.0(2) . . ?
C70 C71 C66 122.7(2) . . ?
N4 C72 C73 179.2(4) . . ?
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 C23B 1.629(18) . ?
Rh1 C23 1.844(3) . ?
Rh1 N1 2.090(2) . ?
Rh1 S1B 2.136(7) . ?
Rh1 S2 2.3109(6) . ?
Rh1 S1 2.3285(10) . ?
S1 C3 1.825(3) . ?
S1 C2 1.832(3) . ?
S1B C2 1.601(7) . ?
S2 C21 1.817(3) . ?
S2 C20 1.835(2) . ?
Na1 O4 2.3153(19) . ?
Na1 O2B 2.344(6) . ?
Na1 O2 2.373(3) . ?
Na1 O3 2.476(2) . ?
Na1 O5 2.5830(19) . ?
Na1 N3 2.765(2) . ?
Na1 N2 2.839(2) . ?
O1 C23 1.148(4) . ?
O2 C8 1.431(5) . ?
O2 C7 1.433(4) . ?
O1B C23B 1.26(2) . ?
O2B C7B 1.416(12) . ?
O2B C8B 1.450(13) . ?
O3 C9 1.423(3) . ?
O3 C10 1.426(3) . ?
O4 C14 1.429(3) . ?
O4 C13 1.431(3) . ?
O5 C15 1.424(3) . ?
O5 C16 1.425(3) . ?
N1 C1 1.470(3) . ?
N1 C22 1.482(3) . ?
N2 C6B 1.357(12) . ?
N2 C5 1.460(4) . ?
N2 C17 1.477(4) . ?
N2 C6 1.497(5) . ?
N3 C12 1.477(3) . ?
N3 C18 1.478(3) . ?
N3 C11 1.479(3) . ?
C1 C2 1.490(4) . ?
C3 C4 1.512(4) . ?
C4 C5 1.534(4) . ?
C6 C7 1.495(5) . ?
C6B C7B 1.563(16) . ?
C8 C9 1.418(5) . ?
C8B C9 1.736(11) . ?
C10 C11 1.499(3) . ?
C12 C13 1.524(3) . ?
C14 C15 1.501(3) . ?
C16 C17 1.489(4) . ?
C18 C19 1.522(3) . ?
C19 C20 1.518(3) . ?
C21 C22 1.500(3) . ?
B1 C24 1.645(3) . ?
B1 C42 1.649(3) . ?
B1 C36 1.649(3) . ?
B1 C30 1.651(3) . ?
C24 C25 1.405(3) . ?
C24 C29 1.409(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.386(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.385(3) . ?
C30 C35 1.404(3) . ?
C30 C31 1.405(3) . ?
C31 C32 1.392(3) . ?
C32 C33 1.390(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.397(3) . ?
C36 C37 1.396(3) . ?
C36 C41 1.406(3) . ?
C37 C38 1.396(3) . ?
C38 C39 1.375(4) . ?
C39 C40 1.390(4) . ?
C40 C41 1.388(3) . ?
C42 C47 1.401(3) . ?
C42 C43 1.409(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.383(4) . ?
C45 C46 1.382(4) . ?
C46 C47 1.393(3) . ?
B2 C66 1.647(4) . ?
B2 C54 1.649(3) . ?
B2 C48 1.651(3) . ?
B2 C60 1.656(3) . ?
C48 C53 1.399(3) . ?
C48 C49 1.407(3) . ?
C49 C50 1.385(3) . ?
C50 C51 1.388(4) . ?
C51 C52 1.384(3) . ?
C52 C53 1.399(3) . ?
C54 C55 1.398(4) . ?
C54 C59 1.408(4) . ?
C55 C56 1.397(4) . ?
C56 C57 1.377(5) . ?
C57 C58 1.386(5) . ?
C58 C59 1.390(4) . ?
C60 C61 1.397(3) . ?
C60 C65 1.406(3) . ?
C61 C62 1.397(3) . ?
C62 C63 1.379(4) . ?
C63 C64 1.382(4) . ?
C64 C65 1.390(3) . ?
C66 C71 1.402(3) . ?
C66 C67 1.404(3) . ?
C67 C68 1.398(4) . ?
C68 C69 1.383(4) . ?
C69 C70 1.384(4) . ?
C70 C71 1.398(3) . ?
N4 C72 1.139(4) . ?
C72 C73 1.451(5) . ?
