#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:07:55 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130342.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_7130342
loop_
_publ_author_name
'Broto-Ribas, Anna'
'Gutiérrez, Susana'
'Imaz, Inhar'
'Carné-Sánchez, Arnau'
'Gándara, Felipe'
'Juanhuix, Judith'
'Maspoch, Daniel'
_publ_section_title
;
 Synthesis of the Two Isomers of Heteroleptic Rh12L6L’6
 Metal-Organic Polyhedra by Screening of Complementary Linkers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03220A
_journal_year                    2022
_chemical_formula_moiety         'C204 H156 N6 O66 Rh12'
_chemical_formula_sum            'C204 H156 N6 O66 Rh12'
_chemical_formula_weight         4982.26
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-06-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   31.480(5)
_cell_length_b                   31.480(5)
_cell_length_c                   72.390(5)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.332
_cell_measurement_theta_min      2.390
_cell_volume                     62127(15)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            170930
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        27.332
_diffrn_reflns_theta_max         27.332
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_description       needle
_exptl_crystal_F_000             14940
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.008
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.567
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9423
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3901
_refine_ls_wR_factor_ref         0.4292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5365
_reflns_number_total             9423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03220a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        62127(20)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7130342
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11I-C10I
 2.4 with sigma of 0.02
3. Rigid bond restraints
 C6P, C3P, C2P, C1P, N1P, C5P, C4P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2P, C6P, O1P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 C9I, C12I, C11I, C10I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Me refined with riding coordinates:
 C12I(H12A,H12B,H12D), C11I(H11A,H11B,H11D), C10I(H10A,H10B,H10D)
5.b Aromatic/amide H refined with riding coordinates:
 C7C(H7C), C15C(H15C), C16C(H16C), C14C(H14C), C12C(H12C), C11C(H11C),
 C10C(H10C), C5C(H5C), C4P(H4P), C1P(H1P), C5P(H5P), C3I(H3I), C3C(H3C),
 C2P(H2P), C7I(H7I), C4C(H4C), C5I(H5I)
5.c Fitted hexagon refined as free rotating group:
 C14C(C13C,C12C,C11C,C10C,C9C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Rh01 Rh 0.39677(4) 0.51162(4) 0.75607(2) 0.1484(6) Uani 1 1 d . . . . .
Rh02 Rh 0.37918(4) 0.54542(4) 0.72914(2) 0.1539(6) Uani 1 1 d . . . . .
O2C O 0.4392(3) 0.5545(3) 0.71740(12) 0.158(3) Uani 1 1 d . . . . .
O1C O 0.4564(3) 0.5187(3) 0.74190(13) 0.160(3) Uani 1 1 d . . . . .
O3C O 0.5779(3) 0.6879(3) 0.58893(13) 0.156(3) Uani 1 1 d . . . . .
O3I O 0.1441(3) 0.5636(4) 0.76646(13) 0.163(3) Uani 1 1 d . . . . .
O1I O 0.3352(4) 0.5076(3) 0.76795(13) 0.171(3) Uani 1 1 d . . . . .
N1P N 0.4111(4) 0.4818(4) 0.78146(13) 0.146(3) Uani 1 1 d . U . . .
O4C O 0.5329(3) 0.6740(3) 0.61435(13) 0.167(3) Uani 1 1 d . . . . .
O4I O 0.1934(3) 0.5810(4) 0.74092(16) 0.176(3) Uani 1 1 d . . . . .
O2I O 0.3193(4) 0.5363(4) 0.74256(15) 0.172(3) Uani 1 1 d . . . . .
C7C C 0.5203(5) 0.5663(4) 0.69844(19) 0.147(4) Uani 1 1 d . . . . .
H7C H 0.500405 0.578284 0.693445 0.177 Uiso 1 1 calc R U . . .
O00D O 0.3608(5) 0.5720(5) 0.7003(2) 0.251(6) Uani 1 1 d . . . . .
C1C C 0.4654(5) 0.5392(5) 0.72581(19) 0.143(4) Uani 1 1 d . . . . .
C6C C 0.5589(5) 0.5699(6) 0.6878(2) 0.159(4) Uani 1 1 d . . . . .
C2C C 0.5096(6) 0.5458(5) 0.71622(18) 0.156(4) Uani 1 1 d . . . . .
C15C C 0.5661(6) 0.5888(7) 0.6688(2) 0.186(6) Uani 1 1 d . . . . .
H15C H 0.551294 0.607429 0.665219 0.224 Uiso 1 1 calc R U . . .
O1P O 0.4522(8) 0.3961(6) 0.8291(3) 0.301(9) Uani 1 1 d . U . . .
C3P C 0.4345(6) 0.4481(7) 0.8126(2) 0.183(5) Uani 1 1 d . U . . .
C16C C 0.5908(6) 0.5815(7) 0.6572(2) 0.194(6) Uani 1 1 d . . . . .
H16C H 0.606825 0.564234 0.661114 0.233 Uiso 1 1 calc R U . . .
C14C C 0.5764(4) 0.6247(4) 0.62990(14) 0.172(5) Uani 1 1 d G . . . .
H14C H 0.555944 0.631497 0.637529 0.206 Uiso 1 1 calc R U . . .
C13C C 0.5973(4) 0.5983(4) 0.63689(14) 0.187(6) Uani 1 1 d G . . . .
C12C C 0.6273(4) 0.5884(5) 0.6257(2) 0.236(10) Uani 1 1 d G . . . .
H12C H 0.641546 0.570282 0.630503 0.284 Uiso 1 1 calc R U . . .
C11C C 0.6363(5) 0.6050(5) 0.60757(18) 0.241(9) Uani 1 1 d G . . . .
H11C H 0.656768 0.598204 0.599941 0.289 Uiso 1 1 calc R U . . .
C10C C 0.6154(5) 0.6314(5) 0.60058(13) 0.195(6) Uani 1 1 d G . . . .
H10C H 0.621579 0.642773 0.588173 0.234 Uiso 1 1 calc R U . . .
C9C C 0.5855(4) 0.6413(4) 0.61174(15) 0.180(5) Uani 1 1 d G . . . .
C5C C 0.5893(7) 0.5577(6) 0.6961(2) 0.190(6) Uani 1 1 d . . . . .
H5C H 0.617540 0.562423 0.689594 0.228 Uiso 1 1 calc R U . . .
C4P C 0.4267(6) 0.4248(5) 0.7958(2) 0.178(5) Uani 1 1 d . U . . .
H4P H 0.428495 0.395592 0.794978 0.213 Uiso 1 1 calc R U . . .
C1I C 0.3096(7) 0.5222(6) 0.7585(3) 0.182(6) Uani 1 1 d . . . . .
C1P C 0.4128(6) 0.5014(6) 0.7980(2) 0.182(5) Uani 1 1 d . U . . .
H1P H 0.406462 0.527864 0.798548 0.219 Uiso 1 1 calc R U . . .
C5P C 0.4167(5) 0.4423(5) 0.7808(2) 0.159(4) Uani 1 1 d . U . . .
H5P H 0.413447 0.426466 0.769265 0.190 Uiso 1 1 calc R U . . .
C3I C 0.2432(6) 0.5412(6) 0.7602(2) 0.168(4) Uani 1 1 d . . . . .
H3I H 0.252229 0.554280 0.748038 0.201 Uiso 1 1 calc R U . . .
C3C C 0.5404(5) 0.5347(6) 0.7246(2) 0.178(6) Uani 1 1 d . . . . .
H3C H 0.535957 0.524549 0.737147 0.214 Uiso 1 1 calc R U . . .
C2P C 0.4224(8) 0.4871(7) 0.8131(2) 0.210(7) Uani 1 1 d . U . . .
H2P H 0.421612 0.501588 0.824555 0.253 Uiso 1 1 calc R U . . .
C8I C 0.1782(6) 0.5643(7) 0.7584(3) 0.186(6) Uani 1 1 d . . . . .
C2I C 0.2686(6) 0.5240(8) 0.7674(3) 0.194(6) Uani 1 1 d . . . . .
C7I C 0.2491(8) 0.4983(9) 0.7860(3) 0.223(8) Uani 1 1 d . . . . .
H7I H 0.261727 0.479079 0.791183 0.267 Uiso 1 1 calc R U . . .
C4I C 0.2052(4) 0.5429(6) 0.7678(2) 0.164(5) Uani 1 1 d . . . . .
O2P O 0.4582(9) 0.4547(8) 0.8431(2) 0.331(10) Uani 1 1 d . U . . .
C4C C 0.5818(7) 0.5390(7) 0.7136(2) 0.207(7) Uani 1 1 d . . . . .
H4C H 0.603116 0.528703 0.718574 0.249 Uiso 1 1 calc R U . . .
C5I C 0.1904(7) 0.5196(11) 0.7858(3) 0.258(11) Uani 1 1 d . . . . .
H5I H 0.161345 0.516487 0.791062 0.310 Uiso 1 1 calc R U . . .
C6I C 0.2136(9) 0.5029(15) 0.7952(3) 0.34(2) Uani 1 1 d . . . . .
C9I C 0.1919(13) 0.464(2) 0.8128(4) 0.41(2) Uani 1 1 d . . . . .
C12I C 0.1701(12) 0.4940(17) 0.8241(4) 0.381(18) Uani 1 1 d . . . . .
H12A H 0.197242 0.525838 0.828037 0.572 Uiso 1 1 calc R U . . .
H12B H 0.147981 0.499053 0.816050 0.572 Uiso 1 1 calc R U . . .
H12D H 0.152081 0.474921 0.834937 0.572 Uiso 1 1 calc R U . . .
C11I C 0.2283(12) 0.4700(19) 0.8242(4) 0.50(3) Uani 1 1 d D . . . .
H11A H 0.256175 0.503367 0.822905 0.752 Uiso 1 1 calc R U . . .
H11B H 0.216501 0.464520 0.836946 0.752 Uiso 1 1 calc R U . . .
H11D H 0.238547 0.446286 0.820886 0.752 Uiso 1 1 calc R U . . .
C6P C 0.4451(11) 0.4287(11) 0.8294(3) 0.257(10) Uani 1 1 d . U . . .
C10I C 0.1486(12) 0.4266(19) 0.8099(6) 0.45(2) Uani 1 1 d D . . . .
H10A H 0.131311 0.435008 0.800637 0.676 Uiso 1 1 calc R U . . .
H10B H 0.152014 0.399067 0.805400 0.676 Uiso 1 1 calc R U . . .
H10D H 0.129968 0.417301 0.821460 0.676 Uiso 1 1 calc R U . . .
C8C C 0.5644(6) 0.6711(6) 0.60434(19) 0.165(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.7752 1.2273 '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
O1C Rh01 Rh02 86.9(2) . . ?
O1C Rh01 O3C 89.2(4) . 26_456 ?
O1C Rh01 O1I 173.9(4) . . ?
O1C Rh01 N1P 95.3(4) . . ?
O3C Rh01 Rh02 87.6(2) 26_456 . ?
O3C Rh01 O1I 90.7(4) 26_456 . ?
O3C Rh01 N1P 93.4(4) 26_456 . ?
O3I Rh01 Rh02 89.0(3) 2_665 . ?
O3I Rh01 O1C 91.7(4) 2_665 . ?
O3I Rh01 O3C 176.4(4) 2_665 26_456 ?
O3I Rh01 O1I 88.1(4) 2_665 . ?
O3I Rh01 N1P 89.9(4) 2_665 . ?
O1I Rh01 Rh02 87.0(3) . . ?
O1I Rh01 N1P 90.7(4) . . ?
N1P Rh01 Rh02 177.5(3) . . ?
Rh01 Rh02 O00D 173.9(4) . . ?
O2C Rh02 Rh01 89.9(2) . . ?
O2C Rh02 O4C 90.3(4) . 26_456 ?
O2C Rh02 O4I 88.9(4) . 2_665 ?
O2C Rh02 O2I 176.8(4) . . ?
O2C Rh02 O00D 87.4(4) . . ?
O4C Rh02 Rh01 87.1(3) 26_456 . ?
O4C Rh02 O00D 87.4(5) 26_456 . ?
O4I Rh02 Rh01 87.7(3) 2_665 . ?
O4I Rh02 O4C 174.8(4) 2_665 26_456 ?
O4I Rh02 O00D 97.7(5) 2_665 . ?
O2I Rh02 Rh01 87.2(3) . . ?
O2I Rh02 O4C 90.9(4) . 26_456 ?
O2I Rh02 O4I 89.6(4) . 2_665 ?
O2I Rh02 O00D 95.6(5) . . ?
C1C O2C Rh02 119.3(8) . . ?
C1C O1C Rh01 117.8(8) . . ?
C8C O3C Rh01 119.4(10) . 27_556 ?
C8I O3I Rh01 118.8(11) . 3_565 ?
C1I O1I Rh01 119.1(12) . . ?
C1P N1P Rh01 121.3(9) . . ?
C5P N1P Rh01 120.8(9) . . ?
C5P N1P C1P 117.8(11) . . ?
C8C O4C Rh02 118.1(9) . 27_556 ?
C8I O4I Rh02 116.9(10) . 3_565 ?
C1I O2I Rh02 123.7(11) . . ?
C6C C7C H7C 118.5 . . ?
C6C C7C C2C 123.0(12) . . ?
C2C C7C H7C 118.5 . . ?
O2C C1C C2C 117.3(12) . . ?
O1C C1C O2C 125.9(13) . . ?
O1C C1C C2C 116.9(12) . . ?
C7C C6C C15C 120.2(13) . . ?
C5C C6C C7C 116.3(13) . . ?
C5C C6C C15C 123.4(14) . . ?
C7C C2C C1C 119.3(12) . . ?
C3C C2C C7C 120.0(14) . . ?
C3C C2C C1C 120.6(12) . . ?
C6C C15C H15C 118.6 . . ?
C16C C15C C6C 122.8(16) . . ?
C16C C15C H15C 118.6 . . ?
C4P C3P C2P 115.0(14) . . ?
C4P C3P C6P 121.7(19) . . ?
C2P C3P C6P 122.3(19) . . ?
C15C C16C H16C 117.7 . . ?
C15C C16C C13C 124.7(16) . . ?
C13C C16C H16C 117.7 . . ?
C13C C14C H14C 120.0 . . ?
C9C C14C H14C 120.0 . . ?
C9C C14C C13C 120.0 . . ?
C14C C13C C16C 122.1(11) . . ?
C12C C13C C16C 117.8(11) . . ?
C12C C13C C14C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C10C C11C C12C 120.0 . . ?
C10C C11C H11C 120.0 . . ?
C11C C10C H10C 120.0 . . ?
C11C C10C C9C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
C14C C9C C8C 120.2(9) . . ?
C10C C9C C14C 120.0 . . ?
C10C C9C C8C 119.7(9) . . ?
C6C C5C H5C 118.4 . . ?
C6C C5C C4C 123.2(16) . . ?
C4C C5C H5C 118.4 . . ?
C3P C4P H4P 119.4 . . ?
C5P C4P C3P 121.2(15) . . ?
C5P C4P H4P 119.4 . . ?
O1I C1I C2I 119.4(17) . . ?
O2I C1I O1I 122.7(19) . . ?
O2I C1I C2I 117.8(14) . . ?
N1P C1P H1P 117.7 . . ?
C2P C1P N1P 124.7(17) . . ?
C2P C1P H1P 117.7 . . ?
N1P C5P H5P 119.2 . . ?
C4P C5P N1P 121.6(15) . . ?
C4P C5P H5P 119.2 . . ?
C2I C3I H3I 116.4 . . ?
C2I C3I C4I 127.1(16) . . ?
C4I C3I H3I 116.4 . . ?
C2C C3C H3C 121.4 . . ?
C2C C3C C4C 117.1(13) . . ?
C4C C3C H3C 121.4 . . ?
C3P C2P H2P 120.7 . . ?
C1P C2P C3P 118.7(16) . . ?
C1P C2P H2P 120.7 . . ?
O3I C8I O4I 126.2(16) . . ?
O3I C8I C4I 118.4(16) . . ?
O4I C8I C4I 115.3(15) . . ?
C1I C2I C7I 119.6(17) . . ?
C3I C2I C1I 125.5(19) . . ?
C3I C2I C7I 114.5(15) . . ?
C2I C7I H7I 119.9 . . ?
C6I C7I C2I 120.2(18) . . ?
C6I C7I H7I 119.9 . . ?
C3I C4I C8I 123.5(15) . . ?
C3I C4I C5I 114.6(14) . . ?
C5I C4I C8I 121.8(14) . . ?
C5C C4C C3C 119.6(14) . . ?
C5C C4C H4C 120.2 . . ?
C3C C4C H4C 120.2 . . ?
C4I C5I H5I 117.4 . . ?
C6I C5I C4I 125.3(16) . . ?
C6I C5I H5I 117.4 . . ?
C7I C6I C9I 111(2) . . ?
C5I C6I C7I 116.5(19) . . ?
C5I C6I C9I 126.7(19) . . ?
C12I C9I C6I 96(3) . . ?
C11I C9I C6I 111(3) . . ?
C11I C9I C12I 101(4) . . ?
C10I C9I C6I 114(3) . . ?
C10I C9I C12I 93(2) . . ?
C10I C9I C11I 131(5) . . ?
C9I C12I H12A 109.5 . . ?
C9I C12I H12B 109.5 . . ?
C9I C12I H12D 109.5 . . ?
H12A C12I H12B 109.5 . . ?
H12A C12I H12D 109.5 . . ?
H12B C12I H12D 109.5 . . ?
C9I C11I H11A 109.5 . . ?
C9I C11I H11B 109.5 . . ?
C9I C11I H11D 109.5 . . ?
H11A C11I H11B 109.5 . . ?
H11A C11I H11D 109.5 . . ?
H11B C11I H11D 109.5 . . ?
O1P C6P C3P 122(3) . . ?
O1P C6P O2P 117(3) . . ?
O2P C6P C3P 118(3) . . ?
C9I C10I H10A 109.5 . . ?
C9I C10I H10B 109.5 . . ?
C9I C10I H10D 109.5 . . ?
H10A C10I H10B 109.5 . . ?
H10A C10I H10D 109.5 . . ?
H10B C10I H10D 109.5 . . ?
O3C C8C O4C 127.5(16) . . ?
O3C C8C C9C 115.7(14) . . ?
O4C C8C C9C 116.7(12) . . ?
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
Rh01 Rh02 2.4146(14) . ?
Rh01 O1C 2.049(9) . ?
Rh01 O3C 2.060(9) 26_456 ?
Rh01 O3I 2.030(10) 2_665 ?
Rh01 O1I 2.067(9) . ?
Rh01 N1P 2.210(9) . ?
Rh02 O2C 1.956(10) . ?
Rh02 O4C 2.073(10) 26_456 ?
Rh02 O4I 2.027(11) 2_665 ?
Rh02 O2I 2.010(10) . ?
Rh02 O00D 2.427(11) . ?
O2C C1C 1.298(15) . ?
O1C C1C 1.292(14) . ?
O3C C8C 1.217(14) . ?
O3I C8I 1.210(17) . ?
O1I C1I 1.300(15) . ?
N1P C1P 1.336(18) . ?
N1P C5P 1.342(15) . ?
O4C C8C 1.266(16) . ?
O4I C8I 1.365(19) . ?
O2I C1I 1.219(18) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.397(17) . ?
C7C C2C 1.403(17) . ?
C1C C2C 1.474(18) . ?
C6C C15C 1.470(19) . ?
C6C C5C 1.341(19) . ?
C2C C3C 1.329(16) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.24(2) . ?
O1P C6P 1.16(3) . ?
C3P C4P 1.38(2) . ?
C3P C2P 1.46(2) . ?
C3P C6P 1.48(3) . ?
C16C H16C 0.9500 . ?
C16C C13C 1.540(17) . ?
C14C H14C 0.9500 . ?
C14C C13C 1.3900 . ?
C14C C9C 1.3900 . ?
C13C C12C 1.3900 . ?
C12C H12C 0.9500 . ?
C12C C11C 1.3900 . ?
C11C H11C 0.9500 . ?
C11C C10C 1.3900 . ?
C10C H10C 0.9500 . ?
C10C C9C 1.3900 . ?
C9C C8C 1.492(18) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.36(2) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.326(17) . ?
C1I C2I 1.47(2) . ?
C1P H1P 0.9500 . ?
C1P C2P 1.28(2) . ?
C5P H5P 0.9500 . ?
C3I H3I 0.9500 . ?
C3I C2I 1.29(2) . ?
C3I C4I 1.343(18) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.48(2) . ?
C2P H2P 0.9500 . ?
C8I C4I 1.49(2) . ?
C2I C7I 1.53(3) . ?
C7I H7I 0.9500 . ?
C7I C6I 1.37(3) . ?
C4I C5I 1.45(2) . ?
O2P C6P 1.22(3) . ?
C4C H4C 0.9500 . ?
C5I H5I 0.9500 . ?
C5I C6I 1.29(3) . ?
C6I C9I 1.65(4) . ?
C9I C12I 1.63(5) . ?
C9I C11I 1.35(3) . ?
C9I C10I 1.30(6) . ?
C12I H12A 0.9800 . ?
C12I H12B 0.9800 . ?
C12I H12D 0.9800 . ?
C11I H11A 0.9800 . ?
C11I H11B 0.9800 . ?
C11I H11D 0.9800 . ?
C10I H10A 0.9800 . ?
C10I H10B 0.9800 . ?
C10I H10D 0.9800 . ?
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
Rh01 O1C C1C O2C -2.2(16) . . . . ?
Rh01 O1C C1C C2C 177.4(9) . . . . ?
Rh01 O3C C8C O4C 4(2) 27_556 . . . ?
Rh01 O3C C8C C9C -179.6(8) 27_556 . . . ?
Rh01 O3I C8I O4I -14(2) 3_565 . . . ?
Rh01 O3I C8I C4I 169.0(11) 3_565 . . . ?
Rh01 O1I C1I O2I 3(2) . . . . ?
Rh01 O1I C1I C2I -174.1(12) . . . . ?
Rh01 N1P C1P C2P -177.7(15) . . . . ?
Rh01 N1P C5P C4P 178.0(11) . . . . ?
Rh02 O2C C1C O1C -1.7(16) . . . . ?
Rh02 O2C C1C C2C 178.6(9) . . . . ?
Rh02 O4C C8C O3C -1(2) 27_556 . . . ?
Rh02 O4C C8C C9C -177.5(9) 27_556 . . . ?
Rh02 O4I C8I O3I 13(2) 3_565 . . . ?
Rh02 O4I C8I C4I -169.8(11) 3_565 . . . ?
Rh02 O2I C1I O1I -6(2) . . . . ?
Rh02 O2I C1I C2I 171.3(11) . . . . ?
O2C C1C C2C C7C -2.5(19) . . . . ?
O2C C1C C2C C3C 174.4(13) . . . . ?
O1C C1C C2C C7C 177.9(11) . . . . ?
O1C C1C C2C C3C -5(2) . . . . ?
O3I C8I C4I C3I 179.3(16) . . . . ?
O3I C8I C4I C5I 3(3) . . . . ?
O1I C1I C2I C3I 174.0(16) . . . . ?
O1I C1I C2I C7I -14(3) . . . . ?
N1P C1P C2P C3P 3(3) . . . . ?
O4I C8I C4I C3I 2(2) . . . . ?
O4I C8I C4I C5I -174.4(18) . . . . ?
O2I C1I C2I C3I -3(3) . . . . ?
O2I C1I C2I C7I 169.0(16) . . . . ?
C7C C6C C15C C16C -161.1(18) . . . . ?
C7C C6C C5C C4C 5(3) . . . . ?
C7C C2C C3C C4C -8(2) . . . . ?
C1C C2C C3C C4C 175.6(15) . . . . ?
C6C C7C C2C C1C -174.2(12) . . . . ?
C6C C7C C2C C3C 9(2) . . . . ?
C6C C15C C16C C13C 176.8(14) . . . . ?
C6C C5C C4C C3C -5(3) . . . . ?
C2C C7C C6C C15C 176.0(14) . . . . ?
C2C C7C C6C C5C -7(2) . . . . ?
C2C C3C C4C C5C 6(3) . . . . ?
C15C C6C C5C C4C -178.2(17) . . . . ?
C15C C16C C13C C14C 2(2) . . . . ?
C15C C16C C13C C12C 178.3(17) . . . . ?
C3P C4P C5P N1P -4(2) . . . . ?
C16C C13C C12C C11C -176.8(11) . . . . ?
C14C C13C C12C C11C 0.0 . . . . ?
C14C C9C C8C O3C 173.2(10) . . . . ?
C14C C9C C8C O4C -9.9(17) . . . . ?
C13C C14C C9C C10C 0.0 . . . . ?
C13C C14C C9C C8C -178.1(12) . . . . ?
C13C C12C C11C C10C 0.0 . . . . ?
C12C C11C C10C C9C 0.0 . . . . ?
C11C C10C C9C C14C 0.0 . . . . ?
C11C C10C C9C C8C 178.1(12) . . . . ?
C10C C9C C8C O3C -4.9(17) . . . . ?
C10C C9C C8C O4C 172.0(10) . . . . ?
C9C C14C C13C C16C 176.6(12) . . . . ?
C9C C14C C13C C12C 0.0 . . . . ?
C5C C6C C15C C16C 23(3) . . . . ?
C4P C3P C2P C1P -10(3) . . . . ?
C4P C3P C6P O1P 8(4) . . . . ?
C4P C3P C6P O2P 170(3) . . . . ?
C1I C2I C7I C6I 175(2) . . . . ?
C1P N1P C5P C4P -4(2) . . . . ?
C5P N1P C1P C2P 4(2) . . . . ?
C3I C2I C7I C6I -12(3) . . . . ?
C3I C4I C5I C6I 7(4) . . . . ?
C2P C3P C4P C5P 11(2) . . . . ?
C2P C3P C6P O1P 176(3) . . . . ?
C2P C3P C6P O2P -22(4) . . . . ?
C8I C4I C5I C6I -176(3) . . . . ?
C2I C3I C4I C8I 179.1(17) . . . . ?
C2I C3I C4I C5I -4(3) . . . . ?
C2I C7I C6I C5I 15(5) . . . . ?
C2I C7I C6I C9I 170(3) . . . . ?
C7I C6I C9I C12I 159(3) . . . . ?
C7I C6I C9I C11I 55(5) . . . . ?
C7I C6I C9I C10I -105(4) . . . . ?
C4I C3I C2I C1I 179.1(17) . . . . ?
C4I C3I C2I C7I 6(3) . . . . ?
C4I C5I C6I C7I -13(5) . . . . ?
C4I C5I C6I C9I -163(3) . . . . ?
C5I C6I C9I C12I -50(5) . . . . ?
C5I C6I C9I C11I -154(4) . . . . ?
C5I C6I C9I C10I 47(6) . . . . ?
C6P C3P C4P C5P 179.3(19) . . . . ?
C6P C3P C2P C1P -179(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.893 -0.318 -0.386 39147.2 7832.8 ?
