#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:07:55 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130346.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_7130346
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         'C216 H180 N6 O72 Rh12'
_chemical_formula_sum            'C216 H180 N6 O72 Rh12'
_chemical_formula_weight         5246.57
_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     iterative
_audit_creation_date             2022-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                   31.2593(3)
_cell_length_b                   31.2593(3)
_cell_length_c                   73.3075(10)
_cell_measurement_reflns_used    41354
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8980311871
_cell_measurement_theta_min      1.50694442051
_cell_volume                     62035.1(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_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  0.0930
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            213203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.090
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.843
_exptl_crystal_description       prism
_exptl_crystal_F_000             15804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11763
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1667P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7368
_reflns_number_total             11763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03220a2.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_cell_volume        62035.1(15)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7130346
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14I-C12I
 2.639 with sigma of 0.02
 C11I-C13I
 2.639 with sigma of 0.02
 C10I-C12I
 2.7 with sigma of 0.02
 O5I-C10I
 2.7 with sigma of 0.02
 C13I-C11I
 2.7 with sigma of 0.02
 C11I-C9I
 2.7 with sigma of 0.02
 C10I-C9I
 1.7 with sigma of 0.02
 C14I-C13I
 1.7 with sigma of 0.02
 C13I-C14I \\sim C13I-C12I \\sim C12I-C11I \\sim C10I-C11I \\sim C9I-C10I
 with sigma of 0.02
3. Rigid bond restraints
 C14I, C13I, C12I, C11I, O5I, C9I, C10I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C14I) = Uanis(C13I) = Uanis(C12I) = Uanis(C11I) = Uanis(C10I)
5.a Secondary CH2 refined with riding coordinates:
 C10I(H10A,H10B), C9I(H9IA,H9IB), C11I(H11A,H11B), C13I(H13A,H13B), C12I(H12A,
 H12B)
5.b Me refined with riding coordinates:
 C14I(H14A,H14B,H14D)
5.c Aromatic/amide H refined with riding coordinates:
 C7C(H7C), C14C(H14C), C7I(H7I), C5C(H5C), C2P(H2P), C3C(H3C), C1P(H1P),
 C3I(H3I), C15C(H15C), C5I(H5I), C4C(H4C), C5P(H5P), C16C(H16C), C10C(H10C),
 C4P(H4P), C12C(H12C), C11C(H11C)
;
_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 0.44972(2) 0.16839(2) 0.42078(2) 0.1057(2) Uani 1 1 d . . . . .
Rh02 Rh 0.62962(2) 0.16641(2) 0.27262(2) 0.1085(2) Uani 1 1 d . . . . .
O2C O 0.55422(14) 0.06247(12) 0.25924(5) 0.1081(10) Uani 1 1 d . . . . .
O2I O 0.57359(15) 0.14428(13) 0.23552(5) 0.1157(11) Uani 1 1 d . . . . .
O4C O 0.42339(14) 0.10109(14) 0.40968(5) 0.1140(11) Uani 1 1 d . . . . .
O1I O 0.58856(17) 0.19255(13) 0.26041(5) 0.1229(12) Uani 1 1 d . . . . .
O3C O 0.46971(13) 0.13363(15) 0.38417(5) 0.1145(11) Uani 1 1 d . . . . .
O1C O 0.56855(14) 0.11076(13) 0.28430(5) 0.1118(10) Uani 1 1 d . . . . .
O4I O 0.49987(15) 0.32486(15) 0.23441(5) 0.1211(11) Uani 1 1 d . . . . .
O3I O 0.53118(17) 0.31098(16) 0.25981(5) 0.1220(12) Uani 1 1 d . . . . .
N1P N 0.40706(17) 0.13673(17) 0.44574(6) 0.1080(12) Uani 1 1 d . . . . .
C1C C 0.5445(2) 0.07127(19) 0.27557(8) 0.1047(14) Uani 1 1 d . . . . .
O00D O 0.6440(3) 0.2126(2) 0.29922(8) 0.198(2) Uani 1 1 d . . . . .
C2C C 0.4998(2) 0.03263(19) 0.28451(8) 0.1104(15) Uani 1 1 d . . . . .
C1I C 0.5698(3) 0.1768(2) 0.24439(8) 0.1178(17) Uani 1 1 d . . . . .
C8I C 0.5156(2) 0.3012(3) 0.24386(9) 0.1248(19) Uani 1 1 d . . . . .
C8C C 0.4385(2) 0.0970(2) 0.39423(8) 0.1145(16) Uani 1 1 d . . . . .
C7C C 0.4886(2) 0.0391(2) 0.30224(8) 0.1240(18) Uani 1 1 d . . . . .
H7C H 0.510108 0.069386 0.308178 0.149 Uiso 1 1 calc R . . . .
C6C C 0.4480(2) 0.0041(2) 0.31179(9) 0.129(2) Uani 1 1 d . . . . .
C6I C 0.5182(2) 0.2598(2) 0.23489(8) 0.1220(18) Uani 1 1 d . . . . .
C14C C 0.4259(2) 0.0382(3) 0.36914(9) 0.1323(19) Uani 1 1 d . . . . .
H14C H 0.447096 0.065668 0.361730 0.159 Uiso 1 1 calc R . . . .
C7I C 0.5399(2) 0.2373(2) 0.24379(8) 0.1197(17) Uani 1 1 d . . . . .
H7I H 0.552037 0.247090 0.255854 0.144 Uiso 1 1 calc R . . . .
C9C C 0.4172(2) 0.0452(3) 0.38702(9) 0.130(2) Uani 1 1 d . . . . .
C5C C 0.4186(3) -0.0400(3) 0.30225(11) 0.145(2) Uani 1 1 d . . . . .
H5C H 0.391295 -0.066139 0.308434 0.174 Uiso 1 1 calc R . . . .
C2P C 0.3366(2) 0.0810(3) 0.46189(9) 0.136(2) Uani 1 1 d . . . . .
H2P H 0.305637 0.051191 0.461727 0.164 Uiso 1 1 calc R . . . .
C2I C 0.5443(2) 0.2003(2) 0.23525(8) 0.1223(18) Uani 1 1 d . . . . .
C3C C 0.4685(2) -0.0116(2) 0.27580(9) 0.131(2) Uani 1 1 d . . . . .
H3C H 0.475485 -0.017310 0.263731 0.157 Uiso 1 1 calc R . . . .
C1P C 0.3624(2) 0.0980(2) 0.44562(9) 0.1253(18) Uani 1 1 d . . . . .
H1P H 0.347857 0.081803 0.434469 0.150 Uiso 1 1 calc R . . . .
O5I O 0.4860(3) 0.1896(3) 0.19206(10) 0.213(3) Uani 1 1 d D U . . .
C3P C 0.3530(3) 0.1041(3) 0.47745(9) 0.143(2) Uani 1 1 d . . . . .
C13C C 0.4026(3) -0.0108(3) 0.36185(11) 0.152(3) Uani 1 1 d . . . . .
C3I C 0.5265(3) 0.1858(3) 0.21761(9) 0.138(2) Uani 1 1 d . . . . .
H3I H 0.530820 0.161356 0.211578 0.165 Uiso 1 1 calc R . . . .
C15C C 0.4401(3) 0.0136(2) 0.33072(9) 0.133(2) Uani 1 1 d . . . . .
H15C H 0.460340 0.046253 0.335150 0.160 Uiso 1 1 calc R . . . .
C5I C 0.4988(3) 0.2438(3) 0.21710(10) 0.146(2) Uani 1 1 d . . . . .
H5I H 0.482978 0.258637 0.210790 0.175 Uiso 1 1 calc R . . . .
C4C C 0.4268(3) -0.0475(3) 0.28486(11) 0.154(3) Uani 1 1 d . . . . .
H4C H 0.404198 -0.077133 0.278768 0.185 Uiso 1 1 calc R . . . .
C5P C 0.4253(3) 0.1603(3) 0.46189(10) 0.160(3) Uani 1 1 d . . . . .
H5P H 0.457689 0.188165 0.462122 0.192 Uiso 1 1 calc R . . . .
C16C C 0.4078(3) -0.0187(3) 0.34210(11) 0.166(3) Uani 1 1 d . . . . .
H16C H 0.385303 -0.050325 0.337280 0.199 Uiso 1 1 calc R . . . .
C10C C 0.3855(3) 0.0048(3) 0.39747(11) 0.166(3) Uani 1 1 d . . . . .
H10C H 0.378530 0.009636 0.409659 0.200 Uiso 1 1 calc R . . . .
C4P C 0.3995(4) 0.1458(3) 0.47750(10) 0.176(3) Uani 1 1 d . . . . .
H4P H 0.412992 0.163884 0.488439 0.211 Uiso 1 1 calc R . . . .
C4I C 0.5033(4) 0.2062(3) 0.20918(10) 0.158(3) Uani 1 1 d . . . . .
O2P O 0.3420(3) 0.1136(3) 0.50795(10) 0.262(4) Uani 1 1 d . . . . .
O1P O 0.2826(3) 0.0518(3) 0.49358(9) 0.259(4) Uani 1 1 d . . . . .
C6P C 0.3247(4) 0.0891(4) 0.49411(12) 0.187(4) Uani 1 1 d . . . . .
C12C C 0.3728(4) -0.0493(3) 0.37336(14) 0.193(4) Uani 1 1 d . . . . .
H12C H 0.357866 -0.082099 0.368832 0.231 Uiso 1 1 calc R . . . .
C11C C 0.3640(4) -0.0422(3) 0.39056(12) 0.197(4) Uani 1 1 d . . . . .
H11C H 0.342944 -0.069573 0.398015 0.236 Uiso 1 1 calc R . . . .
C10I C 0.4586(11) 0.1822(9) 0.16037(18) 0.581(11) Uani 1 1 d D U . . .
H10A H 0.480464 0.167821 0.159653 0.697 Uiso 1 1 calc R . . . .
H10B H 0.424007 0.155664 0.158532 0.697 Uiso 1 1 calc R . . . .
C9I C 0.4653(7) 0.2112(6) 0.18094(17) 0.352(10) Uani 1 1 d D U . . .
H9IA H 0.487678 0.247277 0.179863 0.423 Uiso 1 1 calc R . . . .
H9IB H 0.433029 0.204683 0.185744 0.423 Uiso 1 1 calc R . . . .
C11I C 0.4749(11) 0.2274(9) 0.14471(19) 0.581(11) Uani 1 1 d D U . . .
H11A H 0.505859 0.257517 0.148329 0.697 Uiso 1 1 calc R . . . .
H11B H 0.448572 0.235879 0.143193 0.697 Uiso 1 1 calc R . . . .
C13I C 0.4751(12) 0.2369(10) 0.1085(2) 0.581(11) Uani 1 1 d D U . . .
H13A H 0.506907 0.264005 0.103850 0.697 Uiso 1 1 calc R . . . .
H13B H 0.454365 0.250605 0.112842 0.697 Uiso 1 1 calc R . . . .
C12I C 0.4833(11) 0.2030(11) 0.1249(2) 0.581(11) Uani 1 1 d D U . . .
H12A H 0.516861 0.207311 0.124342 0.697 Uiso 1 1 calc R . . . .
H12B H 0.458569 0.167450 0.123807 0.697 Uiso 1 1 calc R . . . .
C14I C 0.4450(11) 0.1913(11) 0.0925(2) 0.581(11) Uani 1 1 d D U . . .
H14A H 0.437313 0.205017 0.081796 0.871 Uiso 1 1 calc R . . . .
H14B H 0.466222 0.177975 0.088831 0.871 Uiso 1 1 calc R . . . .
H14D H 0.414270 0.164726 0.097722 0.871 Uiso 1 1 calc R . . . .
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 -0.7751 1.2274 '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
O2C Rh01 Rh02 86.84(9) 32 32 ?
O2C Rh01 N1P 95.69(15) 32 . ?
O2I Rh01 Rh02 89.14(10) 32 32 ?
O2I Rh01 O2C 90.64(16) 32 32 ?
O2I Rh01 O4I 87.75(16) 32 33_545 ?
O2I Rh01 N1P 90.48(16) 32 . ?
O4C Rh01 Rh02 88.83(10) . 32 ?
O4C Rh01 O2C 89.08(15) . 32 ?
O4C Rh01 O2I 177.96(15) . 32 ?
O4C Rh01 O4I 92.33(16) . 33_545 ?
O4C Rh01 N1P 91.56(16) . . ?
O4I Rh01 Rh02 87.73(11) 33_545 32 ?
O4I Rh01 O2C 174.36(14) 33_545 32 ?
O4I Rh01 N1P 89.73(16) 33_545 . ?
N1P Rh01 Rh02 177.45(13) . 32 ?
O1I Rh02 Rh01 86.91(10) . 33_545 ?
O1I Rh02 O00D 94.8(2) . . ?
O3C Rh02 Rh01 87.41(10) 33_545 33_545 ?
O3C Rh02 O1I 174.32(14) 33_545 . ?
O3C Rh02 O00D 90.9(2) 33_545 . ?
O1C Rh02 Rh01 89.59(10) . 33_545 ?
O1C Rh02 O1I 91.03(16) . . ?
O1C Rh02 O3C 89.10(16) . 33_545 ?
O1C Rh02 O00D 89.16(19) . . ?
O3I Rh02 Rh01 87.77(11) 2_655 33_545 ?
O3I Rh02 O1I 87.88(18) 2_655 . ?
O3I Rh02 O3C 91.73(17) 2_655 33_545 ?
O3I Rh02 O1C 177.20(15) 2_655 . ?
O3I Rh02 O00D 93.5(2) 2_655 . ?
O00D Rh02 Rh01 177.90(17) . 33_545 ?
C1C O2C Rh01 119.0(3) . 33_545 ?
C1I O2I Rh01 119.2(4) . 33_545 ?
C8C O4C Rh01 119.5(4) . . ?
C1I O1I Rh02 120.1(4) . . ?
C8C O3C Rh02 118.9(4) . 32 ?
C1C O1C Rh02 118.4(3) . . ?
C8I O4I Rh01 118.1(4) . 32 ?
C8I O3I Rh02 120.6(4) . 3_665 ?
C1P N1P Rh01 122.6(4) . . ?
C1P N1P C5P 118.0(5) . . ?
C5P N1P Rh01 119.2(4) . . ?
O2C C1C C2C 117.7(5) . . ?
O1C C1C O2C 126.2(5) . . ?
O1C C1C C2C 116.0(5) . . ?
C7C C2C C1C 120.3(5) . . ?
C3C C2C C1C 121.4(5) . . ?
C3C C2C C7C 118.2(5) . . ?
O2I C1I O1I 124.5(6) . . ?
O2I C1I C2I 117.1(5) . . ?
O1I C1I C2I 118.3(5) . . ?
O4I C8I C6I 117.8(6) . . ?
O3I C8I O4I 125.7(6) . . ?
O3I C8I C6I 116.4(5) . . ?
O4C C8C O3C 125.3(6) . . ?
O4C C8C C9C 116.0(5) . . ?
O3C C8C C9C 118.7(5) . . ?
C2C C7C H7C 118.0 . . ?
C6C C7C C2C 123.9(6) . . ?
C6C C7C H7C 118.0 . . ?
C7C C6C C5C 114.6(6) . . ?
C7C C6C C15C 120.0(6) . . ?
C5C C6C C15C 125.3(6) . . ?
C7I C6I C8I 119.6(5) . . ?
C7I C6I C5I 119.6(6) . . ?
C5I C6I C8I 120.8(6) . . ?
C9C C14C H14C 120.3 . . ?
C9C C14C C13C 119.4(7) . . ?
C13C C14C H14C 120.3 . . ?
C6I C7I H7I 120.1 . . ?
C6I C7I C2I 119.9(6) . . ?
C2I C7I H7I 120.1 . . ?
C14C C9C C8C 119.2(6) . . ?
C14C C9C C10C 119.3(7) . . ?
C10C C9C C8C 121.2(6) . . ?
C6C C5C H5C 118.1 . . ?
C4C C5C C6C 123.7(6) . . ?
C4C C5C H5C 118.1 . . ?
C1P C2P H2P 118.5 . . ?
C3P C2P H2P 118.5 . . ?
C3P C2P C1P 123.0(7) . . ?
C7I C2I C1I 120.8(5) . . ?
C7I C2I C3I 120.2(6) . . ?
C3I C2I C1I 119.0(6) . . ?
C2C C3C H3C 120.2 . . ?
C2C C3C C4C 119.6(6) . . ?
C4C C3C H3C 120.2 . . ?
N1P C1P C2P 119.7(6) . . ?
N1P C1P H1P 120.2 . . ?
C2P C1P H1P 120.2 . . ?
C4I O5I C9I 122.9(8) . . ?
C2P C3P C4P 117.3(6) . . ?
C2P C3P C6P 123.5(8) . . ?
C4P C3P C6P 119.2(8) . . ?
C14C C13C C16C 120.1(7) . . ?
C12C C13C C14C 117.7(7) . . ?
C12C C13C C16C 122.1(7) . . ?
C2I C3I H3I 120.0 . . ?
C4I C3I C2I 120.0(7) . . ?
C4I C3I H3I 120.0 . . ?
C6C C15C H15C 116.9 . . ?
C16C C15C C6C 126.2(7) . . ?
C16C C15C H15C 116.9 . . ?
C6I C5I H5I 120.7 . . ?
C4I C5I C6I 118.6(7) . . ?
C4I C5I H5I 120.7 . . ?
C5C C4C C3C 119.7(6) . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C H4C 120.1 . . ?
N1P C5P H5P 118.6 . . ?
C4P C5P N1P 122.8(7) . . ?
C4P C5P H5P 118.6 . . ?
C13C C16C H16C 116.7 . . ?
C15C C16C C13C 126.7(7) . . ?
C15C C16C H16C 116.7 . . ?
C9C C10C H10C 119.4 . . ?
C11C C10C C9C 121.2(8) . . ?
C11C C10C H10C 119.4 . . ?
C3P C4P H4P 120.4 . . ?
C5P C4P C3P 119.1(7) . . ?
C5P C4P H4P 120.4 . . ?
O5I C4I C5I 121.4(8) . . ?
C3I C4I O5I 116.9(7) . . ?
C3I C4I C5I 121.6(7) . . ?
O2P C6P C3P 119.5(9) . . ?
O2P C6P O1P 122.7(9) . . ?
O1P C6P C3P 117.8(9) . . ?
C13C C12C H12C 118.7 . . ?
C11C C12C C13C 122.6(8) . . ?
C11C C12C H12C 118.7 . . ?
C10C C11C H11C 120.1 . . ?
C12C C11C C10C 119.8(8) . . ?
C12C C11C H11C 120.1 . . ?
H10A C10I H10B 108.9 . . ?
C9I C10I H10A 110.9 . . ?
C9I C10I H10B 110.9 . . ?
C11I C10I H10A 110.9 . . ?
C11I C10I H10B 110.9 . . ?
C11I C10I C9I 104.5(14) . . ?
O5I C9I C10I 102.8(11) . . ?
O5I C9I H9IA 111.2 . . ?
O5I C9I H9IB 111.2 . . ?
C10I C9I H9IA 111.2 . . ?
C10I C9I H9IB 111.2 . . ?
H9IA C9I H9IB 109.1 . . ?
C10I C11I H11A 110.8 . . ?
C10I C11I H11B 110.8 . . ?
C10I C11I C12I 104.6(16) . . ?
H11A C11I H11B 108.9 . . ?
C12I C11I H11A 110.8 . . ?
C12I C11I H11B 110.8 . . ?
H13A C13I H13B 109.7 . . ?
C12I C13I H13A 112.0 . . ?
C12I C13I H13B 112.0 . . ?
C12I C13I C14I 98.9(14) . . ?
C14I C13I H13A 112.0 . . ?
C14I C13I H13B 112.0 . . ?
C11I C12I H12A 111.3 . . ?
C11I C12I H12B 111.3 . . ?
C13I C12I C11I 102.5(14) . . ?
C13I C12I H12A 111.3 . . ?
C13I C12I H12B 111.3 . . ?
H12A C12I H12B 109.2 . . ?
C13I C14I H14A 109.5 . . ?
C13I C14I H14B 109.5 . . ?
C13I C14I H14D 109.5 . . ?
H14A C14I H14B 109.5 . . ?
H14A C14I H14D 109.5 . . ?
H14B C14I H14D 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
Rh01 Rh02 2.4029(5) 32 ?
Rh01 O2C 2.045(3) 32 ?
Rh01 O2I 2.026(4) 32 ?
Rh01 O4C 2.009(4) . ?
Rh01 O4I 2.044(4) 33_545 ?
Rh01 N1P 2.187(4) . ?
Rh02 O1I 2.041(4) . ?
Rh02 O3C 2.030(4) 33_545 ?
Rh02 O1C 2.021(4) . ?
Rh02 O3I 2.009(4) 2_655 ?
Rh02 O00D 2.333(5) . ?
O2C C1C 1.298(6) . ?
O2I C1I 1.262(6) . ?
O4C C8C 1.257(6) . ?
O1I C1I 1.295(7) . ?
O3C C8C 1.299(7) . ?
O1C C1C 1.253(6) . ?
O4I C8I 1.279(7) . ?
O3I C8I 1.244(7) . ?
N1P C1P 1.312(7) . ?
N1P C5P 1.360(8) . ?
C1C C2C 1.468(8) . ?
C2C C7C 1.386(7) . ?
C2C C3C 1.386(7) . ?
C1I C2I 1.486(8) . ?
C8I C6I 1.489(9) . ?
C8C C9C 1.507(9) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.382(8) . ?
C6C C5C 1.403(9) . ?
C6C C15C 1.466(9) . ?
C6I C7I 1.364(8) . ?
C6I C5I 1.419(9) . ?
C14C H14C 0.9500 . ?
C14C C9C 1.378(8) . ?
C14C C13C 1.431(9) . ?
C7I H7I 0.9500 . ?
C7I C2I 1.381(8) . ?
C9C C10C 1.383(9) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.343(10) . ?
C2P H2P 0.9500 . ?
C2P C1P 1.389(8) . ?
C2P C3P 1.310(9) . ?
C2I C3I 1.392(8) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.392(9) . ?
C1P H1P 0.9500 . ?
O5I C4I 1.363(9) . ?
O5I C9I 1.403(13) . ?
C3P C4P 1.385(10) . ?
C3P C6P 1.441(10) . ?
C13C C16C 1.490(10) . ?
C13C C12C 1.381(10) . ?
C3I H3I 0.9500 . ?
C3I C4I 1.332(10) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.309(9) . ?
C5I H5I 0.9500 . ?
C5I C4I 1.379(10) . ?
C4C H4C 0.9500 . ?
C5P H5P 0.9500 . ?
C5P C4P 1.342(10) . ?
C16C H16C 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.368(10) . ?
C4P H4P 0.9500 . ?
O2P C6P 1.222(11) . ?
O1P C6P 1.249(11) . ?
C12C H12C 0.9500 . ?
C12C C11C 1.333(11) . ?
C11C H11C 0.9500 . ?
C10I H10A 0.9900 . ?
C10I H10B 0.9900 . ?
C10I C9I 1.716(13) . ?
C10I C11I 1.689(19) . ?
C9I H9IA 0.9900 . ?
C9I H9IB 0.9900 . ?
C11I H11A 0.9900 . ?
C11I H11B 0.9900 . ?
C11I C12I 1.718(18) . ?
C13I H13A 0.9900 . ?
C13I H13B 0.9900 . ?
C13I C12I 1.708(18) . ?
C13I C14I 1.719(14) . ?
C12I H12A 0.9900 . ?
C12I H12B 0.9900 . ?
C14I H14A 0.9800 . ?
C14I H14B 0.9800 . ?
C14I H14D 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 O2C C1C O1C 0.9(7) 33_545 . . . ?
Rh01 O2C C1C C2C 177.5(4) 33_545 . . . ?
Rh01 O2I C1I O1I -3.5(8) 33_545 . . . ?
Rh01 O2I C1I C2I 172.9(4) 33_545 . . . ?
Rh01 O4C C8C O3C -1.8(8) . . . . ?
Rh01 O4C C8C C9C 179.3(4) . . . . ?
Rh01 O4I C8I O3I 1.7(9) 32 . . . ?
Rh01 O4I C8I C6I -174.9(4) 32 . . . ?
Rh01 N1P C1P C2P -177.5(5) . . . . ?
Rh01 N1P C5P C4P 173.8(7) . . . . ?
Rh02 O1I C1I O2I 2.3(9) . . . . ?
Rh02 O1I C1I C2I -174.1(4) . . . . ?
Rh02 O3C C8C O4C 2.7(8) 32 . . . ?
Rh02 O3C C8C C9C -178.5(4) 32 . . . ?
Rh02 O1C C1C O2C -1.7(7) . . . . ?
Rh02 O1C C1C C2C -178.4(4) . . . . ?
Rh02 O3I C8I O4I -3.3(10) 3_665 . . . ?
Rh02 O3I C8I C6I 173.3(4) 3_665 . . . ?
O2C C1C C2C C7C 177.3(5) . . . . ?
O2C C1C C2C C3C -0.8(8) . . . . ?
O2I C1I C2I C7I -178.0(6) . . . . ?
O2I C1I C2I C3I -0.4(9) . . . . ?
O4C C8C C9C C14C 169.9(6) . . . . ?
O4C C8C C9C C10C -3.9(10) . . . . ?
O1I C1I C2I C7I -1.4(9) . . . . ?
O1I C1I C2I C3I 176.3(6) . . . . ?
O3C C8C C9C C14C -9.0(9) . . . . ?
O3C C8C C9C C10C 177.1(7) . . . . ?
O1C C1C C2C C7C -5.8(8) . . . . ?
O1C C1C C2C C3C 176.2(6) . . . . ?
O4I C8I C6I C7I 172.6(6) . . . . ?
O4I C8I C6I C5I -6.8(10) . . . . ?
O3I C8I C6I C7I -4.3(10) . . . . ?
O3I C8I C6I C5I 176.3(7) . . . . ?
N1P C5P C4P C3P 2.4(14) . . . . ?
C1C C2C C7C C6C -178.2(6) . . . . ?
C1C C2C C3C C4C 179.2(6) . . . . ?
C2C C7C C6C C5C 1.3(10) . . . . ?
C2C C7C C6C C15C 178.0(6) . . . . ?
C2C C3C C4C C5C -3.4(12) . . . . ?
C1I C2I C3I C4I 179.7(7) . . . . ?
C8I C6I C7I C2I -177.3(6) . . . . ?
C8I C6I C5I C4I 178.2(7) . . . . ?
C8C C9C C10C C11C 176.2(8) . . . . ?
C7C C2C C3C C4C 1.1(10) . . . . ?
C7C C6C C5C C4C -3.7(12) . . . . ?
C7C C6C C15C C16C -169.3(8) . . . . ?
C6C C5C C4C C3C 4.9(13) . . . . ?
C6C C15C C16C C13C 173.7(8) . . . . ?
C6I C7I C2I C1I 177.4(6) . . . . ?
C6I C7I C2I C3I -0.2(10) . . . . ?
C6I C5I C4I O5I -179.2(8) . . . . ?
C6I C5I C4I C3I -1.8(14) . . . . ?
C14C C9C C10C C11C 2.4(13) . . . . ?
C14C C13C C16C C15C 15.7(14) . . . . ?
C14C C13C C12C C11C 1.9(17) . . . . ?
C7I C6I C5I C4I -1.2(12) . . . . ?
C7I C2I C3I C4I -2.7(12) . . . . ?
C9C C14C C13C C16C 174.3(7) . . . . ?
C9C C14C C13C C12C -0.9(12) . . . . ?
C9C C10C C11C C12C -1.5(17) . . . . ?
C5C C6C C15C C16C 7.0(13) . . . . ?
C2P C3P C4P C5P -0.2(14) . . . . ?
C2P C3P C6P O2P -177.6(11) . . . . ?
C2P C3P C6P O1P 0.7(17) . . . . ?
C2I C3I C4I O5I -178.8(8) . . . . ?
C2I C3I C4I C5I 3.7(14) . . . . ?
C3C C2C C7C C6C -0.1(10) . . . . ?
C1P N1P C5P C4P -0.5(12) . . . . ?
C1P C2P C3P C4P -3.7(13) . . . . ?
C1P C2P C3P C6P 174.4(8) . . . . ?
C3P C2P C1P N1P 5.7(11) . . . . ?
C13C C14C C9C C8C -175.1(6) . . . . ?
C13C C14C C9C C10C -1.2(11) . . . . ?
C13C C12C C11C C10C -0.7(19) . . . . ?
C15C C6C C5C C4C 179.8(8) . . . . ?
C5I C6I C7I C2I 2.1(10) . . . . ?
C5P N1P C1P C2P -3.4(10) . . . . ?
C16C C13C C12C C11C -173.2(10) . . . . ?
C4P C3P C6P O2P 0.5(17) . . . . ?
C4P C3P C6P O1P 178.8(10) . . . . ?
C4I O5I C9I C10I 171.5(12) . . . . ?
C6P C3P C4P C5P -178.5(9) . . . . ?
C12C C13C C16C C15C -169.4(9) . . . . ?
C10I C11I C12I C13I 157(2) . . . . ?
C9I O5I C4I C3I -173.5(12) . . . . ?
C9I O5I C4I C5I 4.1(18) . . . . ?
C9I C10I C11I C12I 165.4(16) . . . . ?
C11I C10I C9I O5I -140(2) . . . . ?
C14I C13I C12I C11I -142.9(19) . . . . ?
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 -0.548 -0.945 -0.143 36871.9 8988.6 ?
