#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:07:55 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130340.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_7130340
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         'C186 H150 N18 O54 Rh12'
_chemical_formula_sum            'C186 H150 N18 O54 Rh12'
_chemical_formula_weight         4736.15
_chemical_name_systematic        het-Rh-MOP-1
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-31 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                   31.163
_cell_length_b                   31.163
_cell_length_c                   69.154
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    100
_cell_measurement_theta_max      60
_cell_measurement_theta_min      1
_cell_volume                     58160.276
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            131593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.672
_diffrn_reflns_theta_max         24.672
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'reddish red'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.811
_exptl_crystal_description       cube
_exptl_crystal_F_000             14184
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.1002
_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          0.3216
_refine_ls_wR_factor_ref         0.3418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4750
_reflns_number_total             6990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03220a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        58160.2
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7130340
_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.
;
_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
 H10A-H10A_$1
 2.1 with sigma of 0.02
 C8P-C9P \\sim C9P-C7P \\sim C7Q-C9Q \\sim C8Q-C9Q
 with sigma of 0.04
 C6P-C3P \\sim C6P-C8P \\sim C6P-C9P \\sim C6P-C7P \\sim C6P-C7Q \\sim C6P-C8Q
\\sim C6P-C9Q
 with sigma of 0.02
3. Rigid bond restraints
 C6P, C8P, C9P, C7P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4A, C5A, C6A, C2A, C7A, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3I, C8I, O4I, C6I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11A, C12A, C10A, C13A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C4A \\sim C5A \\sim C6A \\sim C7A \\sim C2A \\sim C3A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C11A \\sim C12A \\sim C10A \\sim C9A \\sim C13A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C2A \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
5. Rigid body (RIGU) restrains
 C4A, C5A, C6A, C7A, C2A, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3P, C6P, C8Q, C7Q, C9Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3P, C6P, C8Q, C9Q, C7Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3P, C8P, C9P, C6P, C7P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C7Q)=Sof(H7QA)=Sof(H7QB)=Sof(H7QC)=Sof(C8Q)=Sof(H8QA)=Sof(H8QB)=Sof(H8QC)=
 Sof(C9Q)=Sof(H9QA)=Sof(H9QB)=Sof(H9QC)=1-FVAR(1)
 Sof(C8P)=Sof(H8PA)=Sof(H8PB)=Sof(H8PC)=Sof(C9P)=Sof(H9PA)=Sof(H9PB)=Sof(H9PC)=
 Sof(C7P)=Sof(H7PA)=Sof(H7PB)=Sof(H7PC)=FVAR(1)
7.a Me refined with riding coordinates:
 C8P(H8PA,H8PB,H8PC), C9P(H9PA,H9PB,H9PC), C7P(H7PA,H7PB,H7PC), C7Q(H7QA,H7QB,
 H7QC), C8Q(H8QA,H8QB,H8QC), C9Q(H9QA,H9QB,H9QC)
7.b Aromatic/amide H refined with riding coordinates:
 C1P(H1P), C2P(H2P), C4P(H4P), C5P(H5P), C7I(H7I), C5I(H5I), C4I(H4I),
 C3I(H3I), C12A(H12A), C14A(H14A), C10A(H10A), C11A(H11A), C5A(H5A), C7A(H7A),
 C3A(H3A), C4A(H4A)
7.c Fitted hexagon refined as free rotating group:
 C1P(C2P,C3P,C4P,C5P,N1P), C2I(C7I,C6I,C5I,C4I,C3I), C12A(C13A,C14A,C9A,C10A,
 C11A), C5A(C6A,C7A,C2A,C3A,C4A)
;
_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
Rh1 Rh 0.50101(3) 0.70670(3) 0.60601(2) 0.1849(5) Uani 1 1 d . . . . .
Rh2 Rh 0.55133(3) 0.72265(3) 0.57770(2) 0.1913(5) Uani 1 1 d . . . . .
O4A O 0.6043(2) 0.7822(2) 0.59183(9) 0.192(2) Uani 1 1 d . . . . .
O3I O 0.2722(3) 0.5258(2) 0.59369(9) 0.204(2) Uani 1 1 d . U . . .
O1I O 0.4497(2) 0.6469(3) 0.59290(9) 0.207(2) Uani 1 1 d . . . . .
O1A O 0.5626(3) 0.9099(2) 0.74424(10) 0.202(2) Uani 1 1 d . . . . .
O3A O 0.5552(3) 0.7688(3) 0.61789(8) 0.1924(19) Uani 1 1 d . . . . .
O4I O 0.2380(3) 0.4764(2) 0.56769(10) 0.215(3) Uani 1 1 d . U . . .
O2A O 0.5317(3) 0.8643(2) 0.71727(9) 0.194(2) Uani 1 1 d . . . . .
O2I O 0.4938(3) 0.6626(3) 0.56559(10) 0.223(3) Uani 1 1 d . . . . .
C8A C 0.5966(4) 0.7948(4) 0.60894(15) 0.176(3) Uani 1 1 d . . . . .
O1H O 0.4525(3) 0.6915(4) 0.63404(12) 0.258(3) Uani 1 1 d . . . . .
N00I N 0.6490(4) 0.8945(4) 0.66637(17) 0.232(4) Uani 1 1 d . . . . .
C8I C 0.2750(4) 0.5083(4) 0.57645(16) 0.200(3) Uani 1 1 d . U . . .
C1I C 0.4516(4) 0.6363(5) 0.5757(2) 0.219(4) Uani 1 1 d . U . . .
C1A C 0.5669(6) 0.8944(4) 0.72796(17) 0.208(4) Uani 1 1 d . U . . .
C1P C 0.6406(3) 0.7407(3) 0.55130(10) 0.212(4) Uani 1 1 d G . . . .
H1P H 0.655925 0.741300 0.563241 0.254 Uiso 1 1 calc R U . . .
C2P C 0.6663(3) 0.7482(3) 0.53405(15) 0.241(5) Uani 1 1 d G . . . .
H2P H 0.699207 0.753917 0.534204 0.289 Uiso 1 1 calc R U . . .
C3P C 0.6438(4) 0.7473(4) 0.51658(11) 0.261(6) Uani 1 1 d DG . . . .
C4P C 0.5956(4) 0.7389(5) 0.51636(9) 0.319(9) Uani 1 1 d G . . . .
H4P H 0.580215 0.738319 0.504419 0.383 Uiso 1 1 calc R U . . .
C5P C 0.5699(3) 0.7314(4) 0.53361(12) 0.289(7) Uani 1 1 d G . . . .
H5P H 0.536932 0.725702 0.533455 0.347 Uiso 1 1 calc R U . . .
N1P N 0.5924(3) 0.7323(3) 0.55108(9) 0.212(3) Uani 1 1 d G . . . .
N00R N 0.6864(4) 0.9248(5) 0.6745(2) 0.271(5) Uani 1 1 d . . . . .
C2I C 0.4108(3) 0.5954(3) 0.56584(12) 0.228(4) Uani 1 1 d G U . . .
C7I C 0.3664(3) 0.5702(3) 0.57591(9) 0.226(4) Uani 1 1 d G U . . .
H7I H 0.364311 0.579303 0.588848 0.271 Uiso 1 1 calc R U . . .
C6I C 0.3249(3) 0.5318(3) 0.56704(12) 0.226(4) Uani 1 1 d G U . . .
C5I C 0.3279(3) 0.5186(4) 0.54810(13) 0.288(7) Uani 1 1 d G U . . .
H5I H 0.299535 0.492330 0.542041 0.346 Uiso 1 1 calc R U . . .
C4I C 0.3723(4) 0.5438(4) 0.53804(11) 0.329(10) Uani 1 1 d G U . . .
H4I H 0.374364 0.534702 0.525095 0.394 Uiso 1 1 calc R U . . .
C3I C 0.4138(3) 0.5822(4) 0.54691(12) 0.289(7) Uani 1 1 d G U . . .
H3I H 0.444167 0.599375 0.540025 0.346 Uiso 1 1 calc R U . . .
C12A C 0.7058(3) 0.9206(3) 0.63768(12) 0.270(4) Uani 1 1 d G U . . .
H12A H 0.730418 0.949289 0.644162 0.324 Uiso 1 1 calc R U . . .
C13A C 0.6616(3) 0.8887(4) 0.64699(10) 0.234(5) Uani 1 1 d G U . . .
C14A C 0.6255(2) 0.8468(3) 0.63751(12) 0.204(3) Uani 1 1 d G . . . .
H14A H 0.595330 0.824930 0.643871 0.245 Uiso 1 1 calc R U . . .
C9A C 0.6337(2) 0.8367(3) 0.61871(12) 0.195(3) Uani 1 1 d G U . . .
C10A C 0.6779(3) 0.8687(3) 0.60939(9) 0.270(4) Uani 1 1 d G U . . .
H10A H 0.683508 0.861823 0.596541 0.324 Uiso 1 1 calc DR U . . .
C11A C 0.7140(2) 0.9106(3) 0.61888(11) 0.270(4) Uani 1 1 d G U . . .
H11A H 0.744175 0.932432 0.612511 0.324 Uiso 1 1 calc R U . . .
C6P C 0.6715(6) 0.7573(6) 0.49697(18) 0.281(6) Uani 1 1 d D U . . .
C5A C 0.7150(3) 0.9626(4) 0.70665(17) 0.335(9) Uani 1 1 d G U . . .
H5A H 0.747944 0.978446 0.701811 0.402 Uiso 1 1 calc R U . . .
C6A C 0.6759(3) 0.9303(4) 0.69492(11) 0.269(6) Uani 1 1 d G U . . .
C7A C 0.6277(3) 0.9070(3) 0.70200(11) 0.210(3) Uani 1 1 d G U . . .
H7A H 0.600911 0.884943 0.693985 0.252 Uiso 1 1 calc R U . . .
C2A C 0.6186(3) 0.9161(3) 0.72081(12) 0.217(4) Uani 1 1 d G U . . .
C3A C 0.6578(4) 0.9485(4) 0.73254(11) 0.280(6) Uani 1 1 d G U . . .
H3A H 0.651587 0.954693 0.745397 0.336 Uiso 1 1 calc R U . . .
C4A C 0.7060(3) 0.9717(4) 0.72546(16) 0.349(9) Uani 1 1 d G U . . .
H4A H 0.732717 0.993778 0.733478 0.419 Uiso 1 1 calc R U . . .
C8P C 0.675(2) 0.7084(16) 0.4950(9) 0.256(19) Uani 0.35(4) 1 d D U P A 1
H8PA H 0.691652 0.709515 0.482918 0.384 Uiso 0.35(4) 1 calc R U P A 1
H8PB H 0.692933 0.705710 0.505967 0.384 Uiso 0.35(4) 1 calc R U P A 1
H8PC H 0.641020 0.679594 0.494783 0.384 Uiso 0.35(4) 1 calc R U P A 1
C9P C 0.6444(18) 0.759(3) 0.4783(6) 0.49(4) Uani 0.35(4) 1 d D U P A 1
H9PA H 0.666066 0.765717 0.467066 0.733 Uiso 0.35(4) 1 calc R U P A 1
H9PB H 0.613868 0.727311 0.476543 0.733 Uiso 0.35(4) 1 calc R U P A 1
H9PC H 0.636244 0.785607 0.479481 0.733 Uiso 0.35(4) 1 calc R U P A 1
C7P C 0.7240(19) 0.806(3) 0.4969(10) 0.43(4) Uani 0.35(4) 1 d D U P A 1
H7PA H 0.739356 0.809522 0.484137 0.640 Uiso 0.35(4) 1 calc R U P A 1
H7PB H 0.720416 0.834363 0.499688 0.640 Uiso 0.35(4) 1 calc R U P A 1
H7PC H 0.745025 0.802655 0.506754 0.640 Uiso 0.35(4) 1 calc R U P A 1
C7Q C 0.664(2) 0.789(2) 0.4820(4) 0.39(2) Uani 0.65(4) 1 d D . P A 2
H7QA H 0.682963 0.792921 0.470388 0.590 Uiso 0.65(4) 1 calc R U P A 2
H7QB H 0.628354 0.773482 0.478681 0.590 Uiso 0.65(4) 1 calc R U P A 2
H7QC H 0.674348 0.822205 0.487566 0.590 Uiso 0.65(4) 1 calc R U P A 2
C8Q C 0.7290(8) 0.7839(14) 0.5018(4) 0.318(15) Uani 0.65(4) 1 d D . P A 2
H8QA H 0.734974 0.764182 0.511324 0.476 Uiso 0.65(4) 1 calc R U P A 2
H8QB H 0.747635 0.787153 0.489996 0.476 Uiso 0.65(4) 1 calc R U P A 2
H8QC H 0.739726 0.816912 0.507177 0.476 Uiso 0.65(4) 1 calc R U P A 2
C9Q C 0.655(2) 0.7061(10) 0.4873(7) 0.45(3) Uani 0.65(4) 1 d D . P A 2
H9QA H 0.659658 0.684694 0.496394 0.682 Uiso 0.65(4) 1 calc R U P A 2
H9QB H 0.620050 0.690499 0.483610 0.682 Uiso 0.65(4) 1 calc R U P A 2
H9QC H 0.675172 0.711035 0.475688 0.682 Uiso 0.65(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 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 0.0069 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.9378 1.2083 '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
O3I Rh1 Rh2 87.46(15) 2_665 . ?
O3I Rh1 O3A 89.3(3) 2_665 . ?
O3I Rh1 O2A 174.5(2) 2_665 26_456 ?
O3I Rh1 O1H 92.9(3) 2_665 . ?
O1I Rh1 Rh2 87.56(16) . . ?
O1I Rh1 O3I 89.8(3) . 2_665 ?
O1I Rh1 O3A 176.7(2) . . ?
O1I Rh1 O2A 88.6(3) . 26_456 ?
O1I Rh1 O1H 93.0(3) . . ?
O3A Rh1 Rh2 89.24(17) . . ?
O3A Rh1 O2A 92.0(3) . 26_456 ?
O3A Rh1 O1H 90.2(3) . . ?
O2A Rh1 Rh2 87.22(19) 26_456 . ?
O2A Rh1 O1H 92.5(3) 26_456 . ?
O1H Rh1 Rh2 179.3(3) . . ?
O4A Rh2 Rh1 86.83(17) . . ?
O4A Rh2 N1P 97.4(3) . . ?
O1A Rh2 Rh1 88.44(19) 26_456 . ?
O1A Rh2 O4A 90.1(3) 26_456 . ?
O1A Rh2 O2I 90.9(3) 26_456 . ?
O1A Rh2 N1P 91.6(3) 26_456 . ?
O4I Rh2 Rh1 88.37(17) 2_665 . ?
O4I Rh2 O4A 90.7(3) 2_665 . ?
O4I Rh2 O1A 176.7(3) 2_665 26_456 ?
O4I Rh2 O2I 88.0(3) 2_665 . ?
O4I Rh2 N1P 91.5(3) 2_665 . ?
O2I Rh2 Rh1 87.7(2) . . ?
O2I Rh2 O4A 174.4(3) . . ?
O2I Rh2 N1P 88.0(3) . . ?
N1P Rh2 Rh1 175.8(2) . . ?
C8A O4A Rh2 121.8(6) . . ?
C8I O3I Rh1 118.5(6) . 3_565 ?
C1I O1I Rh1 124.6(7) . . ?
C1A O1A Rh2 119.6(8) . 27_556 ?
C8A O3A Rh1 120.4(6) . . ?
C8I O4I Rh2 122.9(7) . 3_565 ?
C1A O2A Rh1 118.6(7) . 27_556 ?
C1I O2I Rh2 119.7(7) . . ?
O4A C8A C9A 121.6(8) . . ?
O3A C8A O4A 121.5(9) . . ?
O3A C8A C9A 116.8(8) . . ?
N00R N00I C13A 108.5(10) . . ?
O3I C8I C6I 116.9(9) . . ?
O4I C8I O3I 122.8(10) . . ?
O4I C8I C6I 120.1(10) . . ?
O1I C1I O2I 119.8(11) . . ?
O1I C1I C2I 123.2(10) . . ?
O2I C1I C2I 117.0(11) . . ?
O1A C1A C2A 114.9(11) . . ?
O2A C1A O1A 126.1(13) . . ?
O2A C1A C2A 118.9(10) . . ?
C2P C1P H1P 120.0 . . ?
C2P C1P N1P 120.0 . . ?
N1P C1P H1P 120.0 . . ?
C1P C2P H2P 120.0 . . ?
C3P C2P C1P 120.0 . . ?
C3P C2P H2P 120.0 . . ?
C2P C3P C6P 122.0(10) . . ?
C4P C3P C2P 120.0 . . ?
C4P C3P C6P 118.0(10) . . ?
C3P C4P H4P 120.0 . . ?
C5P C4P C3P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
N1P C5P C4P 120.0 . . ?
N1P C5P H5P 120.0 . . ?
C1P N1P Rh2 121.5(5) . . ?
C5P N1P Rh2 118.5(5) . . ?
C5P N1P C1P 120.0 . . ?
N00I N00R C6A 110.6(10) . . ?
C7I C2I C1I 116.8(7) . . ?
C7I C2I C3I 120.0 . . ?
C3I C2I C1I 123.1(7) . . ?
C2I C7I H7I 120.0 . . ?
C2I C7I C6I 120.0 . . ?
C6I C7I H7I 120.0 . . ?
C7I C6I C8I 121.4(7) . . ?
C5I C6I C8I 118.1(7) . . ?
C5I C6I C7I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A N00I 125.4(7) . . ?
C14A C13A N00I 114.6(7) . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A C13A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C14A C9A C8A 119.9(7) . . ?
C14A C9A C10A 120.0 . . ?
C10A C9A C8A 120.1(7) . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C3P C6P C8P 100(3) . . ?
C3P C6P C9P 118(2) . . ?
C3P C6P C7P 114(3) . . ?
C3P C6P C8Q 106.8(15) . . ?
C3P C6P C9Q 108(2) . . ?
C9P C6P C8P 105(2) . . ?
C9P C6P C7P 107(2) . . ?
C7P C6P C8P 113(5) . . ?
C7Q C6P C3P 117.4(16) . . ?
C7Q C6P C8Q 108(2) . . ?
C7Q C6P C9Q 107.3(18) . . ?
C9Q C6P C8Q 109(2) . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A N00R 118.4(8) . . ?
C7A C6A N00R 121.4(8) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C7A C2A C1A 120.2(7) . . ?
C3A C2A C1A 119.7(7) . . ?
C3A C2A C7A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6P C8P H8PA 109.5 . . ?
C6P C8P H8PB 109.5 . . ?
C6P C8P H8PC 109.5 . . ?
H8PA C8P H8PB 109.5 . . ?
H8PA C8P H8PC 109.5 . . ?
H8PB C8P H8PC 109.5 . . ?
C6P C9P H9PA 109.5 . . ?
C6P C9P H9PB 109.5 . . ?
C6P C9P H9PC 109.5 . . ?
H9PA C9P H9PB 109.5 . . ?
H9PA C9P H9PC 109.5 . . ?
H9PB C9P H9PC 109.5 . . ?
C6P C7P H7PA 109.5 . . ?
C6P C7P H7PB 109.5 . . ?
C6P C7P H7PC 109.5 . . ?
H7PA C7P H7PB 109.5 . . ?
H7PA C7P H7PC 109.5 . . ?
H7PB C7P H7PC 109.5 . . ?
C6P C7Q H7QA 109.5 . . ?
C6P C7Q H7QB 109.5 . . ?
C6P C7Q H7QC 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?
C6P C8Q H8QA 109.5 . . ?
C6P C8Q H8QB 109.5 . . ?
C6P C8Q H8QC 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C6P C9Q H9QA 109.5 . . ?
C6P C9Q H9QB 109.5 . . ?
C6P C9Q H9QC 109.5 . . ?
H9QA C9Q H9QB 109.5 . . ?
H9QA C9Q H9QC 109.5 . . ?
H9QB C9Q H9QC 109.5 . . ?
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 Rh2 2.4003(9) . ?
Rh1 O3I 1.997(8) 2_665 ?
Rh1 O1I 1.968(8) . ?
Rh1 O3A 2.001(7) . ?
Rh1 O2A 2.038(7) 26_456 ?
Rh1 O1H 2.357(7) . ?
Rh2 O4A 2.016(7) . ?
Rh2 O1A 1.995(7) 26_456 ?
Rh2 O4I 1.936(8) 2_665 ?
Rh2 O2I 2.016(8) . ?
Rh2 N1P 2.175(5) . ?
O4A C8A 1.306(10) . ?
O3I C8I 1.332(12) . ?
O1I C1I 1.244(13) . ?
O1A C1A 1.258(11) . ?
O3A C8A 1.289(10) . ?
O4I C8I 1.240(11) . ?
O2A C1A 1.264(13) . ?
O2I C1I 1.345(12) . ?
C8A C9A 1.410(11) . ?
N00I N00R 1.211(12) . ?
N00I C13A 1.433(11) . ?
C8I C6I 1.497(12) . ?
C1I C2I 1.444(13) . ?
C1A C2A 1.488(14) . ?
C1P H1P 0.9500 . ?
C1P C2P 1.3900 . ?
C1P N1P 1.3900 . ?
C2P H2P 0.9500 . ?
C2P C3P 1.3900 . ?
C3P C4P 1.3900 . ?
C3P C6P 1.554(11) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.3900 . ?
C5P H5P 0.9500 . ?
C5P N1P 1.3900 . ?
N00R C6A 1.476(14) . ?
C2I C7I 1.3900 . ?
C2I C3I 1.3900 . ?
C7I H7I 0.9500 . ?
C7I C6I 1.3900 . ?
C6I C5I 1.3900 . ?
C5I H5I 0.9500 . ?
C5I C4I 1.3900 . ?
C4I H4I 0.9500 . ?
C4I C3I 1.3900 . ?
C3I H3I 0.9500 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C11A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C6P C8P 1.580(17) . ?
C6P C9P 1.562(17) . ?
C6P C7P 1.573(17) . ?
C6P C7Q 1.541(16) . ?
C6P C8Q 1.587(16) . ?
C6P C9Q 1.563(17) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C8P H8PA 0.9800 . ?
C8P H8PB 0.9800 . ?
C8P H8PC 0.9800 . ?
C9P H9PA 0.9800 . ?
C9P H9PB 0.9800 . ?
C9P H9PC 0.9800 . ?
C7P H7PA 0.9800 . ?
C7P H7PB 0.9800 . ?
C7P H7PC 0.9800 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
C9Q H9QA 0.9800 . ?
C9Q H9QB 0.9800 . ?
C9Q H9QC 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
Rh1 O3I C8I O4I 0.5(14) 3_565 . . . ?
Rh1 O3I C8I C6I 175.7(7) 3_565 . . . ?
Rh1 O1I C1I O2I 9.8(18) . . . . ?
Rh1 O1I C1I C2I -172.1(8) . . . . ?
Rh1 O3A C8A O4A 1.3(11) . . . . ?
Rh1 O3A C8A C9A -177.1(6) . . . . ?
Rh1 O2A C1A O1A -3.5(14) 27_556 . . . ?
Rh1 O2A C1A C2A 179.4(6) 27_556 . . . ?
Rh2 O4A C8A O3A 2.2(11) . . . . ?
Rh2 O4A C8A C9A -179.5(6) . . . . ?
Rh2 O1A C1A O2A 2.2(14) 27_556 . . . ?
Rh2 O1A C1A C2A 179.4(6) 27_556 . . . ?
Rh2 O4I C8I O3I 1.1(15) 3_565 . . . ?
Rh2 O4I C8I C6I -173.9(7) 3_565 . . . ?
Rh2 O2I C1I O1I -5.3(16) . . . . ?
Rh2 O2I C1I C2I 176.5(8) . . . . ?
O4A C8A C9A C14A -175.0(6) . . . . ?
O4A C8A C9A C10A 6.6(11) . . . . ?
O3I C8I C6I C7I -0.1(13) . . . . ?
O3I C8I C6I C5I -172.3(8) . . . . ?
O1I C1I C2I C7I 5.8(16) . . . . ?
O1I C1I C2I C3I -176.9(10) . . . . ?
O1A C1A C2A C7A -171.4(7) . . . . ?
O1A C1A C2A C3A 4.0(12) . . . . ?
O3A C8A C9A C14A 3.5(10) . . . . ?
O3A C8A C9A C10A -175.0(6) . . . . ?
O4I C8I C6I C7I 175.2(8) . . . . ?
O4I C8I C6I C5I 3.0(13) . . . . ?
O2A C1A C2A C7A 6.0(13) . . . . ?
O2A C1A C2A C3A -178.6(8) . . . . ?
O2I C1I C2I C7I -176.0(9) . . . . ?
O2I C1I C2I C3I 1.2(16) . . . . ?
C8A C9A C10A C11A 178.5(8) . . . . ?
N00I N00R C6A C5A 178.1(10) . . . . ?
N00I N00R C6A C7A -7.0(17) . . . . ?
N00I C13A C14A C9A -179.2(8) . . . . ?
C8I C6I C5I C4I 172.3(9) . . . . ?
C1I C2I C7I C6I 177.4(10) . . . . ?
C1I C2I C3I C4I -177.2(11) . . . . ?
C1A C2A C3A C4A -175.4(10) . . . . ?
C1P C2P C3P C4P 0.0 . . . . ?
C1P C2P C3P C6P 177.8(11) . . . . ?
C2P C1P N1P Rh2 -178.1(6) . . . . ?
C2P C1P N1P C5P 0.0 . . . . ?
C2P C3P C4P C5P 0.0 . . . . ?
C2P C3P C6P C8P 71(3) . . . . ?
C2P C3P C6P C9P -176(3) . . . . ?
C2P C3P C6P C7P -50(4) . . . . ?
C2P C3P C6P C7Q -139(3) . . . . ?
C2P C3P C6P C8Q -18(2) . . . . ?
C2P C3P C6P C9Q 100(2) . . . . ?
C3P C4P C5P N1P 0.0 . . . . ?
C4P C3P C6P C8P -111(2) . . . . ?
C4P C3P C6P C9P 2(3) . . . . ?
C4P C3P C6P C7P 128(4) . . . . ?
C4P C3P C6P C7Q 39(3) . . . . ?
C4P C3P C6P C8Q 160.1(16) . . . . ?
C4P C3P C6P C9Q -82(2) . . . . ?
C4P C5P N1P Rh2 178.1(6) . . . . ?
C4P C5P N1P C1P 0.0 . . . . ?
N1P C1P C2P C3P 0.0 . . . . ?
N00R N00I C13A C12A -14.6(15) . . . . ?
N00R N00I C13A C14A 164.5(10) . . . . ?
N00R C6A C7A C2A -174.7(11) . . . . ?
C2I C7I C6I C8I -172.0(9) . . . . ?
C2I C7I C6I C5I 0.0 . . . . ?
C7I C2I C3I C4I 0.0 . . . . ?
C7I C6I C5I C4I 0.0 . . . . ?
C6I C5I C4I C3I 0.0 . . . . ?
C5I C4I C3I C2I 0.0 . . . . ?
C3I C2I C7I C6I 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C13A N00I N00R C6A -177.1(9) . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C13A C14A C9A C8A -178.5(8) . . . . ?
C13A C14A C9A C10A 0.0 . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C11A C12A C13A N00I 179.1(9) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C6P C3P C4P C5P -177.9(10) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C7A C2A C1A 175.3(10) . . . . ?
C6A C7A C2A C3A 0.0 . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C5A C6A N00R 174.9(11) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
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 -0.759 -0.108 -0.388 36991.8 6304.6 ?
