#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:07:55 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130344.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_7130344
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 H144 N6 O72 Rh12'
_chemical_formula_sum            'C204 H144 N6 O72 Rh12'
_chemical_formula_weight         5066.16
_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             2022-05-16
_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                   31.4131(2)
_cell_length_b                   31.4131(2)
_cell_length_c                   72.4411(2)
_cell_measurement_reflns_used    23922
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.5127120153
_cell_measurement_theta_min      1.50239089797
_cell_volume                     61906.6(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 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  0.0648
_diffrn_reflns_av_unetI/netI     0.0268
_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       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            142271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.921
_diffrn_reflns_theta_max         24.921
_diffrn_reflns_theta_min         1.089
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_description       prism
_exptl_crystal_F_000             15156
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7642
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_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          0.3219
_refine_ls_wR_factor_ref         0.3447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5140
_reflns_number_total             7642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03220a2.cif
_cod_data_source_block           abr554
_cod_original_cell_volume        61906.6(8)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7130344
_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   0.914
_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
 C10I-C11I
 1.4 with sigma of 0.02
 C3P-C6P
 1.5 with sigma of 0.02
 C11I-C12I
 1.4 with sigma of 0.02
 O5I-C9I
 1.4 with sigma of 0.02
 C9I-C10I
 1.4 with sigma of 0.02
 C9I-C11I
 2.5 with sigma of 0.02
 C10I-C12I
 2.5 with sigma of 0.02
3. Rigid bond restraints
 O1P, C6P, O2P, C3P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3C, C4C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13C, C16C, C15C, C6C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6I, C5I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1P \\sim C6P \\sim O2P \\sim C3P: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C8C \\sim C9C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C12I) = Uanis(C11I) = Uanis(C10I) = Uanis(C9I) = Uanis(O5I)
5. Rigid body (RIGU) restrains
 O1P, C6P, O2P, C3P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C10I(H10A,H10B), C11I(H11A,H11B)
6.b Me refined with riding coordinates:
 C12I(H12A,H12B,H12D)
6.c Aromatic/amide H refined with riding coordinates:
 C7C(H7C), C14C(H14C), C10C(H10C), C12C(H12C), C16C(H16C), C3C(H3C), C1P(H1P),
 C2P(H2P), C5P(H5P), C15C(H15C), C3I(H3I), C7I(H7I), C5I(H5I), C4P(H4P),
 C11C(H11C), C5C(H5C), C4C(H4C)
6.d Fitted hexagon refined as free rotating group:
 C3I(C2I,C7I,C6I,C5I,C4I)
;
_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 0.50713(3) 0.39134(3) 0.24618(2) 0.1574(5) Uani 1 1 d . . . . .
Rh2 Rh 0.54007(3) 0.37577(3) 0.27365(2) 0.1614(5) Uani 1 1 d . . . . .
O4C O 0.3958(2) 0.1808(2) 0.40761(8) 0.159(2) Uani 1 1 d . . . . .
O1C O 0.4403(3) 0.3516(2) 0.25695(9) 0.166(2) Uani 1 1 d . . . . .
O1I O 0.5747(3) 0.4299(3) 0.23623(9) 0.175(2) Uani 1 1 d . . . . .
O3C O 0.4433(3) 0.2134(2) 0.38203(8) 0.164(2) Uani 1 1 d . . . . .
O2C O 0.4685(3) 0.3369(3) 0.28319(9) 0.166(2) Uani 1 1 d . . . . .
O2I O 0.6072(3) 0.4140(3) 0.26205(10) 0.180(2) Uani 1 1 d . . . . .
O4I O 0.7829(2) 0.4669(3) 0.26136(10) 0.181(3) Uani 1 1 d . . . . .
O3I O 0.8265(3) 0.4963(3) 0.23526(10) 0.186(2) Uani 1 1 d . . . . .
N1P N 0.4775(3) 0.4026(3) 0.22007(11) 0.157(2) Uani 1 1 d . . . . .
C8C C 0.4041(4) 0.1995(3) 0.39124(14) 0.145(3) Uani 1 1 d . U . . .
C9C C 0.3660(4) 0.2052(3) 0.38224(14) 0.161(3) Uani 1 1 d . U . . .
C7C C 0.3754(5) 0.2884(4) 0.29751(16) 0.172(3) Uani 1 1 d . . . . .
H7C H 0.401692 0.291947 0.305063 0.207 Uiso 1 1 calc R . . . .
C2C C 0.3852(6) 0.3053(4) 0.28041(16) 0.174(4) Uani 1 1 d . . . . .
C13C C 0.3367(5) 0.2289(4) 0.35524(16) 0.178(4) Uani 1 1 d . U . . .
C1C C 0.4334(5) 0.3332(5) 0.27241(16) 0.169(3) Uani 1 1 d . . . . .
C14C C 0.3719(4) 0.2238(4) 0.36446(14) 0.158(3) Uani 1 1 d . . . . .
H14C H 0.402141 0.233676 0.358331 0.189 Uiso 1 1 calc R . . . .
C1I C 0.6102(5) 0.4324(5) 0.24561(17) 0.173(3) Uani 1 1 d . . . . .
O1W O 0.5717(4) 0.3630(5) 0.30182(13) 0.258(4) Uani 1 1 d . . . . .
C8I C 0.7871(5) 0.4807(5) 0.24492(19) 0.192(4) Uani 1 1 d . . . . .
C10C C 0.3218(5) 0.1907(5) 0.39028(16) 0.186(4) Uani 1 1 d . . . . .
H10C H 0.315827 0.177507 0.402424 0.223 Uiso 1 1 calc R . . . .
C6C C 0.3271(7) 0.2650(5) 0.30510(18) 0.204(4) Uani 1 1 d . U . . .
C12C C 0.2931(5) 0.2151(5) 0.36367(19) 0.192(4) Uani 1 1 d . . . . .
H12C H 0.268624 0.219495 0.357703 0.230 Uiso 1 1 calc R . . . .
C16C C 0.3466(5) 0.2485(4) 0.33614(15) 0.184(4) Uani 1 1 d . U . . .
H16C H 0.380120 0.265164 0.332530 0.221 Uiso 1 1 calc R . . . .
C3C C 0.3445(6) 0.2973(6) 0.2698(2) 0.229(6) Uani 1 1 d . U . . .
H3C H 0.350235 0.311606 0.257864 0.275 Uiso 1 1 calc R . . . .
C1P C 0.4395(4) 0.4093(4) 0.21952(15) 0.170(3) Uani 1 1 d . . . . .
H1P H 0.423221 0.409645 0.230536 0.204 Uiso 1 1 calc R . . . .
C2P C 0.4238(5) 0.4159(5) 0.20263(18) 0.205(5) Uani 1 1 d . . . . .
H2P H 0.395125 0.418808 0.202144 0.245 Uiso 1 1 calc R . . . .
C3P C 0.4462(7) 0.4183(8) 0.18731(19) 0.262(7) Uani 1 1 d D U . . .
C5P C 0.4981(5) 0.4028(6) 0.20461(18) 0.218(5) Uani 1 1 d . . . . .
H5P H 0.524541 0.396336 0.205095 0.262 Uiso 1 1 calc R . . . .
C15C C 0.3175(5) 0.2461(5) 0.3244(2) 0.223(6) Uani 1 1 d . U . . .
H15C H 0.284000 0.229934 0.328093 0.267 Uiso 1 1 calc R . . . .
C3I C 0.6639(4) 0.4769(5) 0.21900(14) 0.253(7) Uani 1 1 d . . . . .
H3I H 0.635982 0.475078 0.213171 0.304 Uiso 1 1 calc R . . . .
C2I C 0.6595(3) 0.4563(4) 0.23639(13) 0.187(4) Uani 1 1 d G . . . .
C7I C 0.7004(3) 0.4590(3) 0.24491(9) 0.175(3) Uani 1 1 d G . . . .
H7I H 0.697366 0.444943 0.256796 0.210 Uiso 1 1 calc R . . . .
C6I C 0.7457(3) 0.4821(4) 0.23604(12) 0.197(4) Uani 1 1 d G U . . .
C5I C 0.7501(4) 0.5026(5) 0.21865(13) 0.257(8) Uani 1 1 d G U . . .
H5I H 0.781088 0.518419 0.212595 0.308 Uiso 1 1 calc R . . . .
C4I C 0.7092(5) 0.5000(5) 0.21013(11) 0.287(10) Uani 1 1 d G . . . .
O5I O 0.7100(8) 0.5196(14) 0.1925(3) 0.633(15) Uani 1 1 d D . . . .
C4P C 0.4851(6) 0.4115(8) 0.18771(19) 0.261(8) Uani 1 1 d . . . . .
H4P H 0.502560 0.412611 0.176828 0.313 Uiso 1 1 calc R . . . .
C11C C 0.2851(5) 0.1947(6) 0.3810(2) 0.223(5) Uani 1 1 d . . . . .
H11C H 0.254036 0.183225 0.386774 0.267 Uiso 1 1 calc R . . . .
O1P O 0.3916(6) 0.4346(9) 0.16966(17) 0.423(11) Uani 1 1 d . U . . .
C5C C 0.2898(6) 0.2528(7) 0.2935(2) 0.270(8) Uani 1 1 d . . . . .
H5C H 0.257247 0.231577 0.297752 0.324 Uiso 1 1 calc R . . . .
C4C C 0.2967(7) 0.2697(8) 0.2758(2) 0.290(10) Uani 1 1 d . U . . .
H4C H 0.269734 0.262788 0.267976 0.348 Uiso 1 1 calc R . . . .
O2P O 0.4514(6) 0.4260(8) 0.15455(15) 0.385(9) Uani 1 1 d . U . . .
C6P C 0.4288(8) 0.4254(10) 0.1686(2) 0.317(8) Uani 1 1 d D U . . .
C10I C 0.7398(12) 0.5732(18) 0.1674(3) 0.633(15) Uani 1 1 d D . . . .
H10A H 0.704505 0.551466 0.164688 0.759 Uiso 1 1 calc R . . . .
H10B H 0.744808 0.606426 0.169837 0.759 Uiso 1 1 calc R . . . .
C11I C 0.7671(11) 0.5761(17) 0.1510(4) 0.633(15) Uani 1 1 d D . . . .
H11A H 0.800714 0.604353 0.152708 0.759 Uiso 1 1 calc R . . . .
H11B H 0.770212 0.546233 0.150852 0.759 Uiso 1 1 calc R . . . .
C9I C 0.7508(10) 0.5559(18) 0.1843(4) 0.633(15) Uani 1 1 d D . . . .
C12I C 0.7516(12) 0.5808(17) 0.1329(3) 0.633(15) Uani 1 1 d D . . . .
H12A H 0.775161 0.582087 0.123770 0.949 Uiso 1 1 calc R . . . .
H12B H 0.719053 0.552426 0.130370 0.949 Uiso 1 1 calc R . . . .
H12D H 0.749801 0.611017 0.132241 0.949 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
O4C Rh1 Rh2 87.28(16) 32 . ?
O4C Rh1 O3I 174.6(3) 32 2_655 ?
O4C Rh1 N1P 95.8(3) 32 . ?
O1C Rh1 Rh2 88.55(18) . . ?
O1C Rh1 O4C 89.6(3) . 32 ?
O1C Rh1 O3I 91.1(3) . 2_655 ?
O1C Rh1 N1P 92.2(3) . . ?
O1I Rh1 Rh2 89.26(19) . . ?
O1I Rh1 O4C 90.8(3) . 32 ?
O1I Rh1 O1C 177.8(3) . . ?
O1I Rh1 O3I 88.3(3) . 2_655 ?
O1I Rh1 N1P 90.0(3) . . ?
O3I Rh1 Rh2 87.4(2) 2_655 . ?
O3I Rh1 N1P 89.5(3) 2_655 . ?
N1P Rh1 Rh2 176.8(2) . . ?
O3C Rh2 Rh1 89.06(18) 32 . ?
O3C Rh2 O2C 89.8(3) 32 . ?
O3C Rh2 O2I 91.0(3) 32 . ?
O3C Rh2 O4I 176.9(3) 32 2_655 ?
O3C Rh2 O1W 88.2(4) 32 . ?
O2C Rh2 Rh1 86.86(19) . . ?
O2C Rh2 O1W 92.1(3) . . ?
O2I Rh2 Rh1 87.85(19) . . ?
O2I Rh2 O2C 174.6(3) . . ?
O2I Rh2 O1W 93.2(3) . . ?
O4I Rh2 Rh1 88.0(2) 2_655 . ?
O4I Rh2 O2C 91.0(3) 2_655 . ?
O4I Rh2 O2I 87.9(3) 2_655 . ?
O4I Rh2 O1W 94.7(4) 2_655 . ?
O1W Rh2 Rh1 177.1(3) . . ?
C8C O4C Rh1 118.9(6) . 33_545 ?
C1C O1C Rh1 122.3(8) . . ?
C1I O1I Rh1 118.7(7) . . ?
C8C O3C Rh2 119.2(6) . 33_545 ?
C1C O2C Rh2 118.2(7) . . ?
C1I O2I Rh2 117.8(7) . . ?
C8I O4I Rh2 121.1(8) . 3_665 ?
C8I O3I Rh1 118.9(8) . 3_665 ?
C1P N1P Rh1 122.8(7) . . ?
C5P N1P Rh1 119.4(9) . . ?
C5P N1P C1P 117.8(10) . . ?
O4C C8C C9C 118.5(9) . . ?
O3C C8C O4C 125.5(9) . . ?
O3C C8C C9C 116.0(9) . . ?
C14C C9C C8C 121.7(10) . . ?
C10C C9C C8C 122.3(10) . . ?
C10C C9C C14C 115.9(11) . . ?
C2C C7C H7C 118.6 . . ?
C2C C7C C6C 122.8(12) . . ?
C6C C7C H7C 118.6 . . ?
C7C C2C C1C 125.8(12) . . ?
C7C C2C C3C 115.7(13) . . ?
C3C C2C C1C 118.5(11) . . ?
C14C C13C C12C 119.3(10) . . ?
C14C C13C C16C 119.4(11) . . ?
C12C C13C C16C 121.3(13) . . ?
O1C C1C O2C 124.1(12) . . ?
O1C C1C C2C 122.5(10) . . ?
O2C C1C C2C 113.4(11) . . ?
C9C C14C H14C 118.0 . . ?
C13C C14C C9C 123.9(11) . . ?
C13C C14C H14C 118.0 . . ?
O1I C1I O2I 126.3(10) . . ?
O1I C1I C2I 116.5(10) . . ?
O2I C1I C2I 117.2(10) . . ?
O4I C8I O3I 124.3(13) . . ?
O4I C8I C6I 119.0(11) . . ?
O3I C8I C6I 116.6(11) . . ?
C9C C10C H10C 119.4 . . ?
C9C C10C C11C 121.2(11) . . ?
C11C C10C H10C 119.4 . . ?
C7C C6C C15C 121.2(13) . . ?
C5C C6C C7C 117.6(13) . . ?
C5C C6C C15C 120.2(16) . . ?
C13C C12C H12C 120.6 . . ?
C13C C12C C11C 118.7(12) . . ?
C11C C12C H12C 120.6 . . ?
C13C C16C H16C 115.5 . . ?
C15C C16C C13C 129.1(13) . . ?
C15C C16C H16C 115.5 . . ?
C2C C3C H3C 118.3 . . ?
C4C C3C C2C 123.4(13) . . ?
C4C C3C H3C 118.3 . . ?
N1P C1P H1P 120.8 . . ?
N1P C1P C2P 118.3(11) . . ?
C2P C1P H1P 120.8 . . ?
C1P C2P H2P 118.4 . . ?
C3P C2P C1P 123.2(12) . . ?
C3P C2P H2P 118.4 . . ?
C2P C3P C4P 118.9(13) . . ?
C2P C3P C6P 123.3(16) . . ?
C4P C3P C6P 117.7(16) . . ?
N1P C5P H5P 117.2 . . ?
N1P C5P C4P 125.6(14) . . ?
C4P C5P H5P 117.2 . . ?
C6C C15C H15C 115.3 . . ?
C16C C15C C6C 129.3(14) . . ?
C16C C15C H15C 115.3 . . ?
C2I C3I H3I 120.0 . . ?
C2I C3I C4I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C3I C2I C1I 118.4(8) . . ?
C3I C2I C7I 120.0 . . ?
C7I C2I C1I 121.6(8) . . ?
C2I C7I H7I 120.0 . . ?
C2I C7I C6I 120.0 . . ?
C6I C7I H7I 120.0 . . ?
C7I C6I C8I 118.2(8) . . ?
C5I C6I C8I 121.7(8) . . ?
C5I C6I C7I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C3I C4I O5I 115.7(11) . . ?
C5I C4I C3I 120.0 . . ?
C5I C4I O5I 124.3(11) . . ?
C9I O5I C4I 124(2) . . ?
C3P C4P H4P 122.0 . . ?
C5P C4P C3P 116.0(14) . . ?
C5P C4P H4P 122.0 . . ?
C10C C11C H11C 119.5 . . ?
C12C C11C C10C 120.9(12) . . ?
C12C C11C H11C 119.5 . . ?
C6C C5C H5C 118.8 . . ?
C6C C5C C4C 122.3(16) . . ?
C4C C5C H5C 118.8 . . ?
C3C C4C C5C 116.9(16) . . ?
C3C C4C H4C 121.5 . . ?
C5C C4C H4C 121.5 . . ?
O1P C6P C3P 113.2(17) . . ?
O2P C6P C3P 119.5(19) . . ?
O2P C6P O1P 127.0(15) . . ?
H10A C10I H10B 107.1 . . ?
C11I C10I H10A 107.7 . . ?
C11I C10I H10B 107.7 . . ?
C11I C10I C9I 118(2) . . ?
C9I C10I H10A 107.7 . . ?
C9I C10I H10B 107.7 . . ?
C10I C11I H11A 106.7 . . ?
C10I C11I H11B 106.7 . . ?
H11A C11I H11B 106.6 . . ?
C12I C11I C10I 123(2) . . ?
C12I C11I H11A 106.7 . . ?
C12I C11I H11B 106.7 . . ?
O5I C9I C10I 113(2) . . ?
C11I C12I H12A 109.5 . . ?
C11I C12I H12B 109.5 . . ?
C11I C12I H12D 109.5 . . ?
H12A C12I H12B 109.5 . . ?
H12A C12I H12D 109.5 . . ?
H12B C12I H12D 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 2.4034(10) . ?
Rh1 O4C 2.023(7) 32 ?
Rh1 O1C 1.989(7) . ?
Rh1 O1I 1.981(8) . ?
Rh1 O3I 2.029(7) 2_655 ?
Rh1 N1P 2.214(7) . ?
Rh2 O3C 1.988(7) 32 ?
Rh2 O2C 2.068(7) . ?
Rh2 O2I 2.017(8) . ?
Rh2 O4I 1.988(8) 2_655 ?
Rh2 O1W 2.390(8) . ?
O4C C8C 1.291(10) . ?
O1C C1C 1.229(12) . ?
O1I C1I 1.276(12) . ?
O3C C8C 1.268(11) . ?
O2C C1C 1.308(12) . ?
O2I C1I 1.306(13) . ?
O4I C8I 1.252(13) . ?
O3I C8I 1.287(13) . ?
N1P C1P 1.313(11) . ?
N1P C5P 1.292(14) . ?
C8C C9C 1.450(13) . ?
C9C C14C 1.389(13) . ?
C9C C10C 1.357(13) . ?
C7C H7C 0.9500 . ?
C7C C2C 1.322(14) . ?
C7C C6C 1.425(17) . ?
C2C C1C 1.439(15) . ?
C2C C3C 1.401(17) . ?
C13C C14C 1.366(14) . ?
C13C C12C 1.358(15) . ?
C13C C16C 1.482(15) . ?
C14C H14C 0.9500 . ?
C1I C2I 1.498(13) . ?
C8I C6I 1.471(15) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.396(17) . ?
C6C C15C 1.489(17) . ?
C6C C5C 1.330(18) . ?
C12C H12C 0.9500 . ?
C12C C11C 1.375(17) . ?
C16C H16C 0.9500 . ?
C16C C15C 1.224(15) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.376(19) . ?
C1P H1P 0.9500 . ?
C1P C2P 1.372(14) . ?
C2P H2P 0.9500 . ?
C2P C3P 1.296(17) . ?
C3P C4P 1.344(19) . ?
C3P C6P 1.521(15) . ?
C5P H5P 0.9500 . ?
C5P C4P 1.360(18) . ?
C15C H15C 0.9500 . ?
C3I H3I 0.9500 . ?
C3I C2I 1.3900 . ?
C3I C4I 1.3900 . ?
C2I C7I 1.3900 . ?
C7I H7I 0.9500 . ?
C7I C6I 1.3900 . ?
C6I C5I 1.3900 . ?
C5I H5I 0.9500 . ?
C5I C4I 1.3900 . ?
C4I O5I 1.413(18) . ?
O5I C9I 1.356(18) . ?
C4P H4P 0.9500 . ?
C11C H11C 0.9500 . ?
O1P C6P 1.34(2) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.364(19) . ?
C4C H4C 0.9500 . ?
O2P C6P 1.23(2) . ?
C10I H10A 0.9900 . ?
C10I H10B 0.9900 . ?
C10I C11I 1.442(18) . ?
C10I C9I 1.447(18) . ?
C11I H11A 0.9900 . ?
C11I H11B 0.9900 . ?
C11I C12I 1.432(17) . ?
C12I H12A 0.9800 . ?
C12I H12B 0.9800 . ?
C12I H12D 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 O4C C8C O3C 1.5(12) 33_545 . . . ?
Rh1 O4C C8C C9C -178.9(6) 33_545 . . . ?
Rh1 O1C C1C O2C -1.2(15) . . . . ?
Rh1 O1C C1C C2C 178.6(8) . . . . ?
Rh1 O1I C1I O2I -4.3(16) . . . . ?
Rh1 O1I C1I C2I 172.2(7) . . . . ?
Rh1 O3I C8I O4I 5.9(18) 3_665 . . . ?
Rh1 O3I C8I C6I -177.5(8) 3_665 . . . ?
Rh1 N1P C1P C2P -179.9(9) . . . . ?
Rh1 N1P C5P C4P -176.9(14) . . . . ?
Rh2 O3C C8C O4C 0.1(12) 33_545 . . . ?
Rh2 O3C C8C C9C -179.5(6) 33_545 . . . ?
Rh2 O2C C1C O1C -0.3(14) . . . . ?
Rh2 O2C C1C C2C 179.9(7) . . . . ?
Rh2 O2I C1I O1I 2.4(16) . . . . ?
Rh2 O2I C1I C2I -174.1(7) . . . . ?
Rh2 O4I C8I O3I -7.5(18) 3_665 . . . ?
Rh2 O4I C8I C6I 175.9(8) 3_665 . . . ?
O4C C8C C9C C14C -178.3(8) . . . . ?
O4C C8C C9C C10C -1.4(15) . . . . ?
O1I C1I C2I C3I 4.1(13) . . . . ?
O1I C1I C2I C7I -176.8(8) . . . . ?
O3C C8C C9C C14C 1.4(14) . . . . ?
O3C C8C C9C C10C 178.3(10) . . . . ?
O2I C1I C2I C3I -179.1(8) . . . . ?
O2I C1I C2I C7I 0.0(14) . . . . ?
O4I C8I C6I C7I -12.6(16) . . . . ?
O4I C8I C6I C5I 172.1(10) . . . . ?
O3I C8I C6I C7I 170.6(9) . . . . ?
O3I C8I C6I C5I -4.7(15) . . . . ?
N1P C1P C2P C3P -4(2) . . . . ?
N1P C5P C4P C3P -3(3) . . . . ?
C8C C9C C14C C13C 178.5(10) . . . . ?
C8C C9C C10C C11C -177.3(12) . . . . ?
C9C C10C C11C C12C -2(2) . . . . ?
C7C C2C C1C O1C -173.4(11) . . . . ?
C7C C2C C1C O2C 6.5(17) . . . . ?
C7C C2C C3C C4C -6(2) . . . . ?
C7C C6C C15C C16C 2(3) . . . . ?
C7C C6C C5C C4C -12(3) . . . . ?
C2C C7C C6C C15C 179.6(12) . . . . ?
C2C C7C C6C C5C 11(2) . . . . ?
C2C C3C C4C C5C 5(3) . . . . ?
C13C C12C C11C C10C 4(2) . . . . ?
C13C C16C C15C C6C -178.9(13) . . . . ?
C1C C2C C3C C4C 177.6(17) . . . . ?
C14C C9C C10C C11C -0.3(18) . . . . ?
C14C C13C C12C C11C -2.5(19) . . . . ?
C14C C13C C16C C15C 162.8(15) . . . . ?
C1I C2I C7I C6I -179.1(10) . . . . ?
C8I C6I C5I C4I 175.2(11) . . . . ?
C10C C9C C14C C13C 1.4(16) . . . . ?
C6C C7C C2C C1C 173.9(11) . . . . ?
C6C C7C C2C C3C -2.3(19) . . . . ?
C6C C5C C4C C3C 5(3) . . . . ?
C12C C13C C14C C9C 0.0(18) . . . . ?
C12C C13C C16C C15C -16(2) . . . . ?
C16C C13C C14C C9C -179.0(10) . . . . ?
C16C C13C C12C C11C 176.5(12) . . . . ?
C3C C2C C1C O1C 2.7(18) . . . . ?
C3C C2C C1C O2C -177.4(11) . . . . ?
C1P N1P C5P C4P 3(2) . . . . ?
C1P C2P C3P C4P 4(3) . . . . ?
C1P C2P C3P C6P 179.8(18) . . . . ?
C2P C3P C4P C5P -1(3) . . . . ?
C2P C3P C6P O1P 7(4) . . . . ?
C2P C3P C6P O2P -178(2) . . . . ?
C5P N1P C1P C2P 0.3(17) . . . . ?
C15C C6C C5C C4C 179.1(18) . . . . ?
C3I C2I C7I C6I 0.0 . . . . ?
C3I C4I O5I C9I 158(4) . . . . ?
C2I C3I C4I C5I 0.0 . . . . ?
C2I C3I C4I O5I 180(2) . . . . ?
C2I C7I C6I C8I -175.4(10) . . . . ?
C2I C7I C6I C5I 0.0 . . . . ?
C7I C6I C5I C4I 0.0 . . . . ?
C6I C5I C4I C3I 0.0 . . . . ?
C6I C5I C4I O5I -180(2) . . . . ?
C5I C4I O5I C9I -22(5) . . . . ?
C4I C3I C2I C1I 179.1(9) . . . . ?
C4I C3I C2I C7I 0.0 . . . . ?
C4I O5I C9I C10I -172(3) . . . . ?
C4P C3P C6P O1P -177(2) . . . . ?
C4P C3P C6P O2P -2(4) . . . . ?
C5C C6C C15C C16C 170.4(19) . . . . ?
C6P C3P C4P C5P -176.8(19) . . . . ?
C11I C10I C9I O5I -129(4) . . . . ?
C9I C10I C11I C12I 164(4) . . . . ?
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 -0.933 -0.362 -0.228 38363.2 9491.1 ?
