#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:07:55 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130345.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_7130345
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         'C174 H108 N6 O60 Rh12, 8(C4 H9 N O)'
_chemical_formula_sum            'C206 H182 N14 O68 Rh12'
_chemical_formula_weight         5176.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                99.5536(3)
_cell_angle_beta                 109.2065(3)
_cell_angle_gamma                113.9476(7)
_cell_formula_units_Z            1
_cell_length_a                   20.10034(7)
_cell_length_b                   21.47025(6)
_cell_length_c                   23.37885(8)
_cell_measurement_reflns_used    65242
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.5385707343
_cell_measurement_theta_min      1.28303527884
_cell_volume                     8166.47(8)
_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 0.911
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.750
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            103894
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         33.801
_diffrn_reflns_theta_min         1.287
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.493
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         31293
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0796
_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)+(0.1650P)²+9.0151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28306
_reflns_number_total             31293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03220a2.cif
_cod_data_source_block           shelx_CCDC5
_cod_original_cell_volume        8166.45(6)
_cod_database_code               7130345
_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   0.860
_shelx_estimated_absorpt_t_min   0.845
_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
 H3DB_$1-H11I
 2.2 with sigma of 0.02
 C47C-C38C
 1.44 with sigma of 0.02
 C48C-C45C
 1.44 with sigma of 0.02
 C48C-C47C
 1.5 with sigma of 0.02
 C44C-C47C
 3.7 with sigma of 0.02
 C39C-C48C
 3.7 with sigma of 0.02
 H9P_$1-H8DC
 2.1 with sigma of 0.02
 C47C-C39C \\sim C47C-C37C
 with sigma of 0.02
 C47C-C38C \\sim C48C-C45C
 with sigma of 0.02
 C48C-C46C \\sim C48C-C44C
 with sigma of 0.02
3. Rigid bond restraints
 C39C, C34C, C35C, C36C, C37C, C38C, C47C, C48C, C45C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3D, N3D, C12D, C10D, C9D, C11D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10C, C33C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14P, C13P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3D \\sim N3D \\sim C10D \\sim C12D \\sim C9D \\sim C11D: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C47C \\sim C48C \\sim C38C \\sim C37C \\sim C36C \\sim C35C \\sim C34C \\sim
C39C \\sim C45C: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C11I) = Uanis(C12I) = Uanis(C13I)
Uanis(C16D) = Uanis(N4D) = Uanis(C14D) = Uanis(C13D) = Uanis(C15D) = Uanis(O4D)
Uanis(C48C) = Uanis(C47C)
Uanis(C21I) = Uanis(C20I) = Uanis(C19I)
5.a Me refined with riding coordinates:
 C8D(H8DA,H8DB,H8DC), C3D(H3DA,H3DB,H3DC), C7D(H7DA,H7DB,H7DC), C5D(H5DA,H5DB,
 H5DC), C9D(H9DA,H9DB,H9DC), C11D(H11A,H11B,H11D), C16D(H16A,H16B,H16D),
 C12D(H12A,H12B,H12D), C15D(H15A,H15B,H15D), C1D(H1DA,H1DB,H1DC), C13D(H13A,
 H13B,H13C)
5.b Aromatic/amide H refined with riding coordinates:
 C19C(H19C), C10P(H10P), C9P(H9P), C7I(H7I), C23I(H23I), C20C(H20C), C7C(H7C),
 C19I(H19I), C28C(H28C), C30C(H30C), C15C(H15C), C44C(H44C), C46C(H46C),
 C42C(H42C), C43C(H43C), C23C(H23C), C6P(H6P), C5P(H5P), C12I(H12I), C31C(H31C),
  C11P(H11P), C7P(H7P), C1P(H1P), C20I(H20I), C12P(H12P), C3C(H3C), C5I(H5I),
 C4C(H4C), C21C(H21C), C26C(H26C), C14C(H14C), C27C(H27C), C32C(H32C), C3I(H3I),
  C11I(H11I), C15I(H15I), C16C(H16C), C10C(H10C), C48C(H48C), C5C(H5C),
 C4P(H4P), C2P(H2P), C15P(H15P), C21I(H21I), C12C(H12C), C14P(H14P), C4I(H4I),
 C11C(H11C), C13I(H13I), C37C(H37C), C36C(H36C), C35C(H35C), C39C(H39C),
 C47C(H47C)
5.c Fitted hexagon refined as free rotating group:
 C44C(C45C,C46C,C41C,C42C,C43C), C37C(C36C,C35C,C34C,C39C,C38C)
5.d Idealised Me refined as rotating group:
 C4D(H4DA,H4DB,H4DC)
;
_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'
'-x, -y, -z'
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
Rh5 Rh 0.30432(2) -0.15890(2) 0.22059(2) 0.04298(10) Uani 1 1 d . . . . .
Rh1 Rh 0.51815(2) 0.32390(2) 0.11500(2) 0.04588(11) Uani 1 1 d . . . . .
Rh2 Rh 0.37548(2) 0.23911(2) 0.06362(2) 0.04706(11) Uani 1 1 d . . . . .
Rh6 Rh 0.21409(2) -0.12870(2) 0.14979(2) 0.04745(11) Uani 1 1 d . . . . .
Rh3 Rh 0.20019(2) 0.25916(2) 0.40865(2) 0.04815(11) Uani 1 1 d . . . . .
Rh4 Rh 0.12869(3) 0.19009(3) 0.29511(2) 0.06131(13) Uani 1 1 d . . . . .
O2I O 0.3722(2) 0.27651(19) 0.14900(18) 0.0553(8) Uani 1 1 d . . . . .
O6C O 0.3576(2) 0.31865(17) 0.03590(17) 0.0508(7) Uani 1 1 d . . . . .
O12I O 0.4028(2) 0.16497(17) 0.0957(2) 0.0570(8) Uani 1 1 d . . . . .
O7I O 0.3234(2) -0.08138(19) 0.29663(17) 0.0566(8) Uani 1 1 d . . . . .
O5C O 0.4912(2) 0.39965(16) 0.08787(17) 0.0481(7) Uani 1 1 d . . . . .
C19C C 0.4662(3) 0.5087(2) 0.0545(3) 0.0520(10) Uani 1 1 d . . . . .
H19C H 0.517999 0.523254 0.087366 0.062 Uiso 1 1 calc R . . . .
O4C O -0.0316(2) -0.1304(2) -0.30945(19) 0.0696(10) Uani 1 1 d . . . . .
O1C O 0.5222(2) 0.28795(17) 0.03069(17) 0.0501(7) Uani 1 1 d . . . . .
O2P O 0.3677(3) 0.4365(2) 0.7070(2) 0.0783(12) Uani 1 1 d . . . . .
O5I O 0.2407(2) 0.18782(19) 0.42236(17) 0.0565(8) Uani 1 1 d . . . . .
O11I O 0.5374(2) 0.24410(18) 0.1397(2) 0.0595(9) Uani 1 1 d . . . . .
O2C O 0.3881(2) 0.20644(17) -0.01697(18) 0.0535(8) Uani 1 1 d . . . . .
O9I O 0.3969(2) -0.08059(17) 0.21034(18) 0.0528(8) Uani 1 1 d . . . . .
C10P C 0.3129(4) 0.3113(3) 0.5552(3) 0.0700(16) Uani 1 1 d . . . . .
H10P H 0.323156 0.273736 0.540484 0.084 Uiso 1 1 calc R . . . .
C9P C 0.3513(5) 0.3486(3) 0.6192(3) 0.0728(16) Uani 1 1 d . . . . .
H9P H 0.390465 0.339739 0.646908 0.087 Uiso 1 1 calc DR . . . .
O11C O -0.2781(2) 0.23716(17) -0.14209(16) 0.0485(7) Uani 1 1 d . . . . .
C7I C 0.3657(3) 0.3156(3) 0.2666(2) 0.0531(10) Uani 1 1 d . . . . .
H7I H 0.318186 0.275722 0.231749 0.064 Uiso 1 1 calc R . . . .
O12C O -0.1951(2) 0.20727(19) -0.07477(16) 0.0543(8) Uani 1 1 d . . . . .
N3P N 0.3867(3) -0.1898(2) 0.2797(2) 0.0509(9) Uani 1 1 d . . . . .
C23I C 0.4316(4) 0.0674(3) 0.1492(3) 0.0595(12) Uani 1 1 d . . . . .
H23I H 0.377379 0.057988 0.129251 0.071 Uiso 1 1 calc R . . . .
O8C O -0.2055(2) 0.23358(18) -0.22630(19) 0.0539(8) Uani 1 1 d . . . . .
O1I O 0.5072(2) 0.35374(18) 0.19699(17) 0.0528(7) Uani 1 1 d . . . . .
O6I O 0.1744(3) 0.1229(2) 0.31549(19) 0.0677(10) Uani 1 1 d . . . . .
N1P N 0.6486(2) 0.3972(2) 0.1664(2) 0.0502(9) Uani 1 1 d . . . . .
O3I O 0.2977(2) 0.3173(2) 0.39247(17) 0.0574(8) Uani 1 1 d . . . . .
C24C C -0.1355(3) 0.2410(3) -0.1937(3) 0.0530(11) Uani 1 1 d . . . . .
O8I O 0.2362(2) -0.05473(19) 0.23045(19) 0.0607(9) Uani 1 1 d . . . . .
N2D N 0.4603(10) 0.5655(7) 0.1958(4) 0.169(6) Uani 1 1 d . . . . .
O1P O 0.8892(3) 0.5004(4) 0.2941(3) 0.110(2) Uani 1 1 d . . . . .
C20C C 0.4508(3) 0.5581(3) 0.0280(3) 0.0549(11) Uani 1 1 d . . . . .
H20C H 0.493072 0.606947 0.043396 0.066 Uiso 1 1 calc R . . . .
C18I C 0.4478(4) 0.0194(3) 0.1752(3) 0.0657(14) Uani 1 1 d . . . . .
O2W O 0.0490(6) 0.1194(6) 0.1847(3) 0.205(6) Uani 1 1 d . . . . .
O9C O 0.1582(3) 0.3282(2) 0.39018(19) 0.0638(9) Uani 1 1 d . . . . .
O3C O -0.0966(2) -0.1944(2) -0.41636(18) 0.0592(8) Uani 1 1 d . . . . .
O1W O 0.2366(3) 0.1553(3) 0.0011(4) 0.116(2) Uani 1 1 d . . . . .
O7C O -0.1214(2) 0.20544(19) -0.15754(19) 0.0568(8) Uani 1 1 d . . . . .
O10C O 0.0894(3) 0.2635(3) 0.2834(2) 0.0745(11) Uani 1 1 d . U . . .
C8D C 0.5456(4) 0.6073(3) 0.2245(3) 0.0631(13) Uani 1 1 d . . . . .
H8DA H 0.569053 0.578148 0.240891 0.095 Uiso 1 1 calc R . . . .
H8DB H 0.563209 0.622199 0.192245 0.095 Uiso 1 1 calc R . . . .
H8DC H 0.563799 0.650504 0.260291 0.095 Uiso 1 1 calc DR . . . .
C7C C 0.3960(3) 0.1539(3) -0.1299(3) 0.0593(12) Uani 1 1 d . . . . .
H7C H 0.344116 0.137629 -0.130620 0.071 Uiso 1 1 calc R . . . .
N2P N 0.2631(3) 0.3223(2) 0.5121(2) 0.0488(8) Uani 1 1 d . . . . .
C22I C 0.4950(4) 0.1305(3) 0.1519(3) 0.0654(14) Uani 1 1 d . . . . .
O10I O 0.3111(2) -0.05303(19) 0.1450(2) 0.0579(8) Uani 1 1 d . . . . .
C19I C 0.5265(5) 0.0320(5) 0.2036(7) 0.128(3) Uani 1 1 d . . . . .
H19I H 0.537545 -0.001420 0.221397 0.154 Uiso 1 1 calc R . . . .
O3W O 0.1329(5) -0.0946(5) 0.0822(4) 0.146(3) Uani 1 1 d . . . . .
C4D C 0.7120(9) 0.7984(6) 0.3144(5) 0.140(5) Uani 1 1 d . . . . .
H4DA H 0.737433 0.831635 0.294413 0.210 Uiso 1 1 calc GR . . . .
H4DB H 0.653011 0.777447 0.292376 0.210 Uiso 1 1 calc GR . . . .
H4DC H 0.725485 0.759341 0.310565 0.210 Uiso 1 1 calc GR . . . .
C28C C 0.0699(4) 0.3943(3) -0.2047(3) 0.0645(13) Uani 1 1 d . . . . .
H28C H 0.115847 0.427942 -0.207950 0.077 Uiso 1 1 calc R . . . .
C30C C 0.0126(3) 0.3170(3) -0.1522(3) 0.0557(11) Uani 1 1 d . . . . .
H30C H 0.018589 0.296886 -0.118793 0.067 Uiso 1 1 calc R . . . .
C15C C 0.3314(4) 0.0735(3) -0.2459(3) 0.0676(14) Uani 1 1 d . . . . .
H15C H 0.340295 0.061987 -0.282751 0.081 Uiso 1 1 calc R . . . .
C44C C -0.1580(4) 0.4326(3) 0.0661(3) 0.162(6) Uani 1 1 d D . . . .
H44C H -0.141943 0.474532 0.100009 0.194 Uiso 1 1 calc R . . . .
C45C C -0.1276(3) 0.3862(3) 0.07882(17) 0.121(4) Uani 1 1 d DG U . . .
C46C C -0.1511(3) 0.3248(3) 0.02914(19) 0.0812(19) Uani 1 1 d DG . . . .
H46C H -0.130301 0.293088 0.037865 0.097 Uiso 1 1 calc R . . . .
C41C C -0.2051(2) 0.3100(2) -0.03331(17) 0.0615(13) Uani 1 1 d G . . . .
C42C C -0.2355(3) 0.3564(2) -0.0461(2) 0.086(2) Uani 1 1 d G . . . .
H42C H -0.272395 0.346231 -0.088758 0.103 Uiso 1 1 calc R . . . .
C43C C -0.2120(4) 0.4177(3) 0.0036(3) 0.136(4) Uani 1 1 d G . . . .
H43C H -0.232793 0.449480 -0.005122 0.163 Uiso 1 1 calc R . . . .
C23C C 0.3272(3) 0.4161(2) -0.0152(2) 0.0500(10) Uani 1 1 d . . . . .
H23C H 0.284629 0.367615 -0.029197 0.060 Uiso 1 1 calc R . . . .
O4I O 0.2291(3) 0.2514(2) 0.28551(18) 0.0671(10) Uani 1 1 d . . . . .
C6P C 0.2505(5) 0.3770(4) 0.5349(3) 0.082(2) Uani 1 1 d . . . . .
H6P H 0.216576 0.388859 0.505012 0.099 Uiso 1 1 calc R . . . .
C5P C 0.6805(3) 0.4569(3) 0.2154(3) 0.0637(13) Uani 1 1 d . . . . .
H5P H 0.645871 0.474707 0.220627 0.076 Uiso 1 1 calc R . . . .
C12I C 0.3477(7) 0.0601(6) 0.4571(4) 0.120(2) Uani 1 1 d . . . . .
H12I H 0.380291 0.066578 0.500030 0.144 Uiso 1 1 calc R . . . .
C6C C 0.4023(4) 0.1251(3) -0.1858(3) 0.0623(13) Uani 1 1 d . . . . .
C17I C 0.3798(3) -0.0435(2) 0.1772(3) 0.0515(10) Uani 1 1 d . . . . .
C25C C -0.0643(3) 0.2965(3) -0.1974(3) 0.0540(11) Uani 1 1 d . . . . .
C14I C 0.2929(4) 0.0038(3) 0.3411(3) 0.0720(16) Uani 1 1 d . . . . .
O1D O 0.8556(6) 0.9148(6) 0.4907(6) 0.183(4) Uani 1 1 d . . . . .
C31C C 0.2329(3) 0.4449(3) -0.0924(3) 0.0572(11) Uani 1 1 d . . . . .
H31C H 0.231307 0.473731 -0.119062 0.069 Uiso 1 1 calc R . . . .
C11P C 0.4641(4) -0.1429(3) 0.3166(3) 0.0606(12) Uani 1 1 d . . . . .
H11P H 0.481747 -0.092895 0.323008 0.073 Uiso 1 1 calc R . . . .
C7P C 0.2852(5) 0.4158(4) 0.5996(4) 0.089(2) Uani 1 1 d . . . . .
H7P H 0.275748 0.454069 0.613918 0.107 Uiso 1 1 calc R . . . .
C29C C 0.0817(3) 0.3671(3) -0.1553(3) 0.0570(11) Uani 1 1 d . . . . .
C1P C 0.6968(4) 0.3732(3) 0.1574(4) 0.0709(16) Uani 1 1 d . . . . .
H1P H 0.673923 0.330857 0.121319 0.085 Uiso 1 1 calc R . . . .
C2D C 0.8256(6) 0.8771(6) 0.4242(5) 0.100(2) Uani 1 1 d . . . . .
C20I C 0.5904(5) 0.0952(5) 0.2059(7) 0.128(3) Uani 1 1 d . . . . .
H20I H 0.644805 0.104972 0.226234 0.154 Uiso 1 1 calc R . . . .
C12P C 0.5226(4) -0.1618(4) 0.3472(3) 0.0754(16) Uani 1 1 d . . . . .
H12P H 0.577847 -0.125985 0.373321 0.090 Uiso 1 1 calc R . . . .
N1D N 0.7442(7) 0.8416(5) 0.3884(5) 0.131(3) Uani 1 1 d . . . . .
C3C C 0.5411(4) 0.2273(3) -0.0724(3) 0.0635(13) Uani 1 1 d . . . . .
H3C H 0.588150 0.262433 -0.034188 0.076 Uiso 1 1 calc R . . . .
C6I C 0.3656(3) 0.3394(3) 0.3263(3) 0.0586(12) Uani 1 1 d . . . . .
C10I C 0.2607(4) 0.0927(3) 0.3846(3) 0.0685(14) Uani 1 1 d . . . . .
C8P C 0.3343(3) 0.3987(3) 0.6441(2) 0.0566(11) Uani 1 1 d . . . . .
C5I C 0.4351(4) 0.3996(3) 0.3771(3) 0.0683(14) Uani 1 1 d . . . . .
H5I H 0.434740 0.416387 0.417160 0.082 Uiso 1 1 calc R . . . .
C2C C 0.4643(3) 0.2052(2) -0.0745(3) 0.0532(11) Uani 1 1 d . . . . .
C4C C 0.5488(4) 0.1973(3) -0.1270(4) 0.0727(16) Uani 1 1 d . . . . .
H4C H 0.600646 0.211133 -0.125810 0.087 Uiso 1 1 calc R . . . .
C21C C 0.3767(3) 0.5377(3) -0.0193(3) 0.0550(11) Uani 1 1 d . . . . .
H21C H 0.368886 0.572491 -0.036764 0.066 Uiso 1 1 calc R . . . .
C9C C 0.0393(4) -0.1002(3) -0.3705(3) 0.0674(14) Uani 1 1 d . . . . .
C26C C -0.0743(4) 0.3253(3) -0.2462(3) 0.0634(13) Uani 1 1 d . . . . .
H26C H -0.127166 0.311441 -0.276813 0.076 Uiso 1 1 calc R . . . .
C14C C 0.1093(4) -0.0493(3) -0.3147(3) 0.0674(14) Uani 1 1 d . . . . .
H14C H 0.106911 -0.041653 -0.274414 0.081 Uiso 1 1 calc R . . . .
C8C C -0.0352(3) -0.1449(3) -0.3651(3) 0.0605(12) Uani 1 1 d . . . . .
C3D C 0.7007(3) 0.8439(4) 0.4113(3) 0.0638(13) Uani 1 1 d . . . . .
H3DA H 0.644331 0.815138 0.378102 0.096 Uiso 1 1 calc R . . . .
H3DB H 0.707529 0.824127 0.446333 0.096 Uiso 1 1 calc DR . . . .
H3DC H 0.713914 0.894490 0.428451 0.096 Uiso 1 1 calc R . . . .
C27C C -0.0072(4) 0.3743(3) -0.2502(3) 0.0664(14) Uani 1 1 d . . . . .
H27C H -0.013426 0.394197 -0.283721 0.080 Uiso 1 1 calc R . . . .
C40C C -0.2285(3) 0.2466(3) -0.0869(2) 0.0519(10) Uani 1 1 d . . . . .
C13P C 0.4968(5) -0.2326(5) 0.3379(4) 0.0851(19) Uani 1 1 d . U . . .
C32C C 0.1627(3) 0.3892(3) -0.1045(3) 0.0565(11) Uani 1 1 d . . . . .
H32C H 0.164460 0.360424 -0.077859 0.068 Uiso 1 1 calc R . . . .
C3I C 0.5060(4) 0.4101(3) 0.3106(3) 0.0663(14) Uani 1 1 d . . . . .
H3I H 0.554408 0.433350 0.305842 0.080 Uiso 1 1 calc R . . . .
C17C C 0.4186(3) 0.3806(2) 0.0540(2) 0.0470(10) Uani 1 1 d . . . . .
C11I C 0.3078(7) 0.0999(6) 0.4466(4) 0.120(2) Uani 1 1 d . . . . .
H11I H 0.312917 0.132682 0.482542 0.144 Uiso 1 1 calc DR . . . .
C15I C 0.2537(4) 0.0440(3) 0.3325(3) 0.0629(13) Uani 1 1 d . . . . .
H15I H 0.221247 0.038364 0.289805 0.075 Uiso 1 1 calc R . . . .
C16C C 0.2564(4) 0.0414(3) -0.2536(3) 0.0742(17) Uani 1 1 d . . . . .
H16C H 0.247738 0.050806 -0.216293 0.089 Uiso 1 1 calc R . . . .
C10C C 0.0412(4) -0.1075(4) -0.4311(3) 0.0756(16) Uani 1 1 d . . . . .
H10C H -0.006829 -0.138792 -0.470029 0.091 Uiso 1 1 calc R . . . .
C48C C -0.0741(7) 0.4065(8) 0.1410(5) 0.181(4) Uani 1 1 d D U . . .
H48C H -0.058888 0.455296 0.161808 0.217 Uiso 1 1 calc R . . . .
C5C C 0.4794(4) 0.1479(3) -0.1815(3) 0.0706(15) Uani 1 1 d . . . . .
H5C H 0.484418 0.128216 -0.218402 0.085 Uiso 1 1 calc R . . . .
C1I C 0.4380(3) 0.3248(2) 0.1971(2) 0.0516(10) Uani 1 1 d . . . . .
C4P C 0.7585(4) 0.4942(4) 0.2583(3) 0.0764(17) Uani 1 1 d . . . . .
H4P H 0.778433 0.537289 0.292632 0.092 Uiso 1 1 calc R . . . .
O3P O 0.5479(4) -0.2575(4) 0.3629(3) 0.112(2) Uani 1 1 d . . . . .
C2I C 0.4358(3) 0.3508(3) 0.2589(2) 0.0520(10) Uani 1 1 d . . . . .
C18C C 0.4019(3) 0.4362(3) 0.0306(3) 0.0506(10) Uani 1 1 d . . . . .
C13C C 0.1824(4) -0.0094(4) -0.3167(3) 0.0727(15) Uani 1 1 d . . . . .
C9I C 0.2213(4) 0.1367(3) 0.3729(3) 0.0619(13) Uani 1 1 d . . . . .
C2P C 0.7780(4) 0.4063(4) 0.1975(4) 0.0763(17) Uani 1 1 d . . . . .
H2P H 0.811094 0.388183 0.189111 0.092 Uiso 1 1 calc R . . . .
C24I C 0.4756(3) 0.1831(3) 0.1256(3) 0.0552(11) Uani 1 1 d . . . . .
O2D O 0.4614(10) 0.6632(6) 0.1702(5) 0.215(6) Uani 1 1 d . . . . .
C15P C 0.3611(4) -0.2605(3) 0.2725(3) 0.0699(15) Uani 1 1 d . . . . .
H15P H 0.305378 -0.295148 0.246578 0.084 Uiso 1 1 calc R . . . .
C21I C 0.5738(5) 0.1418(5) 0.1789(7) 0.128(3) Uani 1 1 d . . . . .
H21I H 0.616522 0.182586 0.178508 0.154 Uiso 1 1 calc R . . . .
C16I C 0.2839(4) -0.0481(3) 0.2853(3) 0.0605(13) Uani 1 1 d . . . . .
C22C C 0.3112(3) 0.4662(3) -0.0428(3) 0.0555(11) Uani 1 1 d . . . . .
C12C C 0.1827(4) -0.0183(4) -0.3761(4) 0.0797(17) Uani 1 1 d . . . . .
H12C H 0.231398 0.010551 -0.378553 0.096 Uiso 1 1 calc R . . . .
C8I C 0.2918(3) 0.3002(3) 0.3347(3) 0.0572(11) Uani 1 1 d . . . . .
C14P C 0.4141(6) -0.2838(4) 0.3021(4) 0.093(2) Uani 1 1 d . U . . .
H14P H 0.394797 -0.333417 0.298175 0.111 Uiso 1 1 calc R . . . .
C1C C 0.4577(3) 0.2354(2) -0.0169(3) 0.0526(11) Uani 1 1 d . . . . .
C4I C 0.5039(4) 0.4344(4) 0.3687(3) 0.0752(16) Uani 1 1 d . . . . .
H4I H 0.550605 0.475648 0.402994 0.090 Uiso 1 1 calc R . . . .
C6D C 0.4194(7) 0.5912(5) 0.1725(4) 0.097(3) Uani 1 1 d . . . . .
C11C C 0.1141(5) -0.0681(5) -0.4326(3) 0.091(2) Uani 1 1 d . . . . .
H11C H 0.117392 -0.075027 -0.472587 0.109 Uiso 1 1 calc R . . . .
C3P C 0.8105(4) 0.4681(4) 0.2515(3) 0.0723(16) Uani 1 1 d . . . . .
C13I C 0.3401(7) 0.0104(6) 0.4049(4) 0.120(2) Uani 1 1 d . . . . .
H13I H 0.365804 -0.018163 0.411845 0.144 Uiso 1 1 calc R . . . .
C33C C 0.1138(4) 0.3163(4) 0.3331(3) 0.0754(16) Uani 1 1 d . U . . .
C7D C 0.4311(5) 0.4888(4) 0.2000(4) 0.0839(19) Uani 1 1 d . . . . .
H7DA H 0.478131 0.483243 0.221574 0.126 Uiso 1 1 calc R . . . .
H7DB H 0.399300 0.482017 0.224746 0.126 Uiso 1 1 calc R . . . .
H7DC H 0.397391 0.452486 0.156388 0.126 Uiso 1 1 calc R . . . .
C37C C 0.0341(5) 0.4659(4) 0.2979(5) 0.170(4) Uani 1 1 d D U . . .
H37C H 0.016496 0.499746 0.289592 0.204 Uiso 1 1 calc R . . . .
C36C C 0.0820(5) 0.4760(4) 0.3609(4) 0.157(4) Uani 1 1 d G U . . .
H36C H 0.097175 0.516795 0.395565 0.189 Uiso 1 1 calc R . . . .
C35C C 0.1077(4) 0.4264(4) 0.3731(3) 0.122(3) Uani 1 1 d G U . . .
H35C H 0.140428 0.433311 0.416119 0.146 Uiso 1 1 calc R . . . .
C34C C 0.0854(3) 0.3667(3) 0.3224(3) 0.093(2) Uani 1 1 d G U . . .
C39C C 0.0375(4) 0.3565(4) 0.2594(3) 0.129(3) Uani 1 1 d DG U . . .
H39C H 0.022324 0.315728 0.224725 0.155 Uiso 1 1 calc R . . . .
C38C C 0.0118(4) 0.4061(5) 0.2472(4) 0.161(4) Uani 1 1 d DG U . . .
C47C C -0.0366(7) 0.3879(8) 0.1821(6) 0.181(4) Uani 1 1 d D U . . .
H47C H -0.044251 0.342482 0.159927 0.217 Uiso 1 1 calc R . . . .
O4D O 0.5953(9) 0.3314(7) 0.4263(6) 0.219(3) Uani 1 1 d . . . . .
O3D O 0.3860(8) 0.5547(5) 0.3125(6) 0.186(5) Uani 1 1 d . U . . .
C5D C 0.3320(8) 0.5428(9) 0.1438(6) 0.159(6) Uani 1 1 d . . . . .
H5DA H 0.304006 0.568443 0.126233 0.239 Uiso 1 1 calc R . . . .
H5DB H 0.316577 0.499940 0.109026 0.239 Uiso 1 1 calc R . . . .
H5DC H 0.316548 0.527669 0.176919 0.239 Uiso 1 1 calc R . . . .
C10D C 0.3875(12) 0.5374(10) 0.4028(8) 0.166(4) Uani 1 1 d . U . . .
N4D N 0.4866(11) 0.2380(9) 0.3409(8) 0.219(3) Uani 1 1 d . . . . .
C9D C 0.3467(10) 0.5039(10) 0.4449(7) 0.171(5) Uani 1 1 d . U . . .
H9DA H 0.387661 0.523199 0.489743 0.256 Uiso 1 1 calc R . . . .
H9DB H 0.304494 0.516485 0.442941 0.256 Uiso 1 1 calc R . . . .
H9DC H 0.322358 0.450884 0.428317 0.256 Uiso 1 1 calc R . . . .
C11D C 0.2687(10) 0.4619(8) 0.3138(10) 0.182(6) Uani 1 1 d . U . . .
H11A H 0.262006 0.454524 0.352213 0.273 Uiso 1 1 calc R . . . .
H11B H 0.226573 0.471419 0.288298 0.273 Uiso 1 1 calc R . . . .
H11D H 0.263872 0.418268 0.287581 0.273 Uiso 1 1 calc R . . . .
C16D C 0.4588(13) 0.2345(11) 0.4031(8) 0.219(3) Uani 1 1 d . . . . .
H16A H 0.401416 0.198220 0.385806 0.329 Uiso 1 1 calc R . . . .
H16B H 0.491773 0.221129 0.434311 0.329 Uiso 1 1 calc R . . . .
H16D H 0.467438 0.282272 0.424613 0.329 Uiso 1 1 calc R . . . .
C12D C 0.4658(15) 0.6117(15) 0.4613(13) 0.37(2) Uani 1 1 d . U . . .
H12A H 0.477773 0.602800 0.502366 0.549 Uiso 1 1 calc R . . . .
H12B H 0.513078 0.625114 0.452282 0.549 Uiso 1 1 calc R . . . .
H12D H 0.453204 0.651318 0.464207 0.549 Uiso 1 1 calc R . . . .
C15D C 0.4383(13) 0.1839(11) 0.2754(8) 0.219(3) Uani 1 1 d . . . . .
H15A H 0.382199 0.155006 0.268310 0.329 Uiso 1 1 calc R . . . .
H15B H 0.439552 0.208703 0.243808 0.329 Uiso 1 1 calc R . . . .
H15D H 0.461065 0.151854 0.270220 0.329 Uiso 1 1 calc R . . . .
C14D C 0.5625(15) 0.2877(12) 0.3720(10) 0.219(3) Uani 1 1 d . . . . .
N3D N 0.3449(10) 0.5212(9) 0.3326(8) 0.204(6) Uani 1 1 d . U . . .
C1D C 0.8906(12) 0.8862(13) 0.4005(11) 0.228(10) Uani 1 1 d . . . . .
H1DA H 0.944392 0.914451 0.437329 0.342 Uiso 1 1 calc R . . . .
H1DB H 0.881916 0.838204 0.379598 0.342 Uiso 1 1 calc R . . . .
H1DC H 0.886935 0.911604 0.369441 0.342 Uiso 1 1 calc R . . . .
C13D C 0.6063(13) 0.3109(11) 0.3242(9) 0.219(3) Uani 1 1 d . . . . .
H13A H 0.574977 0.271985 0.281966 0.329 Uiso 1 1 calc R . . . .
H13B H 0.608244 0.355840 0.318910 0.329 Uiso 1 1 calc R . . . .
H13C H 0.661505 0.318573 0.343567 0.329 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
O7I Rh5 Rh6 88.80(10) . . ?
O7I Rh5 O9I 88.91(15) . . ?
O7I Rh5 N3P 94.59(15) . . ?
O7I Rh5 O8C 90.27(15) . 2 ?
O9I Rh5 Rh6 87.46(10) . . ?
O9I Rh5 N3P 91.59(15) . . ?
O11C Rh5 Rh6 88.11(10) 2 . ?
O11C Rh5 O7I 176.34(14) 2 . ?
O11C Rh5 O9I 92.91(14) 2 . ?
O11C Rh5 N3P 88.53(14) 2 . ?
O11C Rh5 O8C 87.63(14) 2 2 ?
N3P Rh5 Rh6 176.46(11) . . ?
O8C Rh5 Rh6 87.34(10) 2 . ?
O8C Rh5 O9I 174.76(13) 2 . ?
O8C Rh5 N3P 93.64(15) 2 . ?
O5C Rh1 Rh2 88.05(9) . . ?
O5C Rh1 N1P 95.25(14) . . ?
O1C Rh1 Rh2 88.53(9) . . ?
O1C Rh1 O5C 92.13(13) . . ?
O1C Rh1 O11I 88.05(15) . . ?
O1C Rh1 N1P 93.40(14) . . ?
O11I Rh1 Rh2 88.38(10) . . ?
O11I Rh1 O5C 176.42(13) . . ?
O11I Rh1 N1P 88.30(15) . . ?
O1I Rh1 Rh2 87.96(10) . . ?
O1I Rh1 O5C 88.95(14) . . ?
O1I Rh1 O1C 176.29(13) . . ?
O1I Rh1 O11I 90.66(15) . . ?
O1I Rh1 N1P 90.04(14) . . ?
N1P Rh1 Rh2 176.11(11) . . ?
O2I Rh2 Rh1 88.08(10) . . ?
O2I Rh2 O12I 89.38(15) . . ?
O2I Rh2 O1W 98.6(2) . . ?
O6C Rh2 Rh1 87.83(9) . . ?
O6C Rh2 O2I 89.91(14) . . ?
O6C Rh2 O12I 175.57(14) . . ?
O6C Rh2 O1W 90.0(2) . . ?
O12I Rh2 Rh1 87.78(10) . . ?
O12I Rh2 O1W 94.5(2) . . ?
O2C Rh2 Rh1 87.63(10) . . ?
O2C Rh2 O2I 175.63(14) . . ?
O2C Rh2 O6C 90.77(14) . . ?
O2C Rh2 O12I 89.62(15) . . ?
O2C Rh2 O1W 85.7(2) . . ?
O1W Rh2 Rh1 172.94(19) . . ?
O12C Rh6 Rh5 88.01(10) 2 . ?
O12C Rh6 O8I 174.73(15) 2 . ?
O12C Rh6 O3W 92.6(3) 2 . ?
O8I Rh6 Rh5 87.13(11) . . ?
O8I Rh6 O3W 92.3(3) . . ?
O7C Rh6 Rh5 88.94(11) 2 . ?
O7C Rh6 O12C 87.76(15) 2 2 ?
O7C Rh6 O8I 90.11(16) 2 . ?
O7C Rh6 O10I 177.04(14) 2 . ?
O7C Rh6 O3W 93.9(3) 2 . ?
O10I Rh6 Rh5 88.10(10) . . ?
O10I Rh6 O12C 92.06(15) . 2 ?
O10I Rh6 O8I 89.82(16) . . ?
O10I Rh6 O3W 89.1(3) . . ?
O3W Rh6 Rh5 177.1(2) . . ?
O5I Rh3 Rh4 88.66(10) . . ?
O5I Rh3 O3I 88.61(15) . . ?
O5I Rh3 O3C 90.69(16) . 2 ?
O5I Rh3 N2P 92.22(14) . . ?
O3I Rh3 Rh4 87.28(10) . . ?
O3I Rh3 O3C 174.82(14) . 2 ?
O3I Rh3 N2P 93.59(15) . . ?
O9C Rh3 Rh4 88.55(12) . . ?
O9C Rh3 O5I 177.10(14) . . ?
O9C Rh3 O3I 90.48(16) . . ?
O9C Rh3 O3C 89.97(16) . 2 ?
O9C Rh3 N2P 90.59(15) . . ?
O3C Rh3 Rh4 87.57(10) 2 . ?
O3C Rh3 N2P 91.56(15) 2 . ?
N2P Rh3 Rh4 178.78(10) . . ?
O4C Rh4 Rh3 88.41(11) 2 . ?
O4C Rh4 O6I 90.91(19) 2 . ?
O4C Rh4 O2W 87.3(3) 2 . ?
O4C Rh4 O10C 89.51(19) 2 . ?
O6I Rh4 Rh3 87.37(10) . . ?
O6I Rh4 O2W 94.2(4) . . ?
O6I Rh4 O10C 174.71(16) . . ?
O2W Rh4 Rh3 175.5(3) . . ?
O10C Rh4 Rh3 87.38(12) . . ?
O10C Rh4 O2W 91.1(4) . . ?
O4I Rh4 Rh3 88.90(11) . . ?
O4I Rh4 O4C 177.19(15) . 2 ?
O4I Rh4 O6I 88.16(18) . . ?
O4I Rh4 O2W 95.4(3) . . ?
O4I Rh4 O10C 91.17(18) . . ?
C1I O2I Rh2 118.6(3) . . ?
C17C O6C Rh2 118.6(3) . . ?
C24I O12I Rh2 118.2(3) . . ?
C16I O7I Rh5 117.9(3) . . ?
C17C O5C Rh1 118.6(3) . . ?
C20C C19C H19C 121.1 . . ?
C20C C19C C18C 117.8(5) . . ?
C18C C19C H19C 121.1 . . ?
C8C O4C Rh4 119.9(4) . 2 ?
C1C O1C Rh1 119.2(3) . . ?
C9I O5I Rh3 118.4(4) . . ?
C24I O11I Rh1 118.1(3) . . ?
C1C O2C Rh2 120.3(3) . . ?
C17I O9I Rh5 117.8(3) . . ?
C9P C10P H10P 117.2 . . ?
N2P C10P H10P 117.2 . . ?
N2P C10P C9P 125.6(5) . . ?
C10P C9P H9P 119.9 . . ?
C10P C9P C8P 120.2(6) . . ?
C8P C9P H9P 119.9 . . ?
C40C O11C Rh5 119.6(3) . 2 ?
C6I C7I H7I 120.2 . . ?
C2I C7I H7I 120.2 . . ?
C2I C7I C6I 119.7(5) . . ?
C40C O12C Rh6 118.7(3) . 2 ?
C11P N3P Rh5 122.0(4) . . ?
C11P N3P C15P 117.8(5) . . ?
C15P N3P Rh5 119.6(4) . . ?
C18I C23I H23I 119.8 . . ?
C18I C23I C22I 120.4(5) . . ?
C22I C23I H23I 119.8 . . ?
C24C O8C Rh5 118.7(3) . 2 ?
C1I O1I Rh1 120.0(3) . . ?
C9I O6I Rh4 119.5(3) . . ?
C5P N1P Rh1 121.6(3) . . ?
C5P N1P C1P 118.4(5) . . ?
C1P N1P Rh1 118.3(4) . . ?
C8I O3I Rh3 119.0(3) . . ?
O8C C24C C25C 117.9(4) . . ?
O7C C24C O8C 125.7(4) . . ?
O7C C24C C25C 116.4(4) . . ?
C16I O8I Rh6 119.3(3) . . ?
C8D N2D C7D 112.0(9) . . ?
C6D N2D C8D 120.3(12) . . ?
C6D N2D C7D 127.7(15) . . ?
C19C C20C H20C 119.2 . . ?
C21C C20C C19C 121.6(4) . . ?
C21C C20C H20C 119.2 . . ?
C23I C18I C19I 120.4(5) . . ?
C23I C18I C17I 118.9(5) . . ?
C19I C18I C17I 120.4(5) . . ?
C33C O9C Rh3 118.7(4) . . ?
C8C O3C Rh3 118.1(3) . 2 ?
C24C O7C Rh6 119.3(3) . 2 ?
C33C O10C Rh4 118.1(4) . . ?
N2D C8D H8DA 109.5 . . ?
N2D C8D H8DB 109.5 . . ?
N2D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C6C C7C H7C 119.5 . . ?
C2C C7C H7C 119.5 . . ?
C2C C7C C6C 120.9(5) . . ?
C10P N2P Rh3 124.5(3) . . ?
C10P N2P C6P 115.6(5) . . ?
C6P N2P Rh3 119.9(4) . . ?
C23I C22I C24I 118.9(5) . . ?
C21I C22I C23I 118.9(5) . . ?
C21I C22I C24I 122.2(5) . . ?
C17I O10I Rh6 119.4(3) . . ?
C18I C19I H19I 120.4 . . ?
C18I C19I C20I 119.3(6) . . ?
C20I C19I H19I 120.4 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N1D C4D H4DA 109.5 . . ?
N1D C4D H4DB 109.5 . . ?
N1D C4D H4DC 109.5 . . ?
C29C C28C H28C 118.9 . . ?
C29C C28C C27C 122.2(5) . . ?
C27C C28C H28C 118.9 . . ?
C25C C30C H30C 119.7 . . ?
C25C C30C C29C 120.5(5) . . ?
C29C C30C H30C 119.7 . . ?
C6C C15C H15C 117.1 . . ?
C16C C15C H15C 117.1 . . ?
C16C C15C C6C 125.7(6) . . ?
C45C C44C H44C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C46C C45C C44C 120.0 . . ?
C48C C45C C44C 115.3(6) . . ?
C48C C45C C46C 124.7(6) . . ?
C45C C46C H46C 120.0 . . ?
C41C C46C C45C 120.0 . . ?
C41C C46C H46C 120.0 . . ?
C46C C41C C42C 120.0 . . ?
C46C C41C C40C 120.8(3) . . ?
C42C C41C C40C 119.2(3) . . ?
C41C C42C H42C 120.0 . . ?
C43C C42C C41C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C42C C43C C44C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C18C C23C H23C 119.2 . . ?
C18C C23C C22C 121.7(4) . . ?
C22C C23C H23C 119.2 . . ?
C8I O4I Rh4 119.4(3) . . ?
N2P C6P H6P 118.9 . . ?
N2P C6P C7P 122.1(7) . . ?
C7P C6P H6P 118.9 . . ?
N1P C5P H5P 117.9 . . ?
N1P C5P C4P 124.2(6) . . ?
C4P C5P H5P 117.9 . . ?
C11I C12I H12I 119.7 . . ?
C11I C12I C13I 120.5(8) . . ?
C13I C12I H12I 119.7 . . ?
C7C C6C C15C 122.4(5) . . ?
C5C C6C C7C 117.5(6) . . ?
C5C C6C C15C 120.2(6) . . ?
O9I C17I C18I 118.7(5) . . ?
O10I C17I O9I 127.0(4) . . ?
O10I C17I C18I 114.3(4) . . ?
C30C C25C C24C 118.5(5) . . ?
C26C C25C C24C 120.9(5) . . ?
C26C C25C C30C 120.6(5) . . ?
C15I C14I C16I 120.9(6) . . ?
C15I C14I C13I 119.6(5) . . ?
C13I C14I C16I 119.4(6) . . ?
C32C C31C H31C 116.8 . . ?
C32C C31C C22C 126.4(5) . . ?
C22C C31C H31C 116.8 . . ?
N3P C11P H11P 117.8 . . ?
N3P C11P C12P 124.5(6) . . ?
C12P C11P H11P 117.8 . . ?
C6P C7P H7P 120.1 . . ?
C6P C7P C8P 119.8(6) . . ?
C8P C7P H7P 120.1 . . ?
C28C C29C C30C 117.6(5) . . ?
C28C C29C C32C 123.8(5) . . ?
C30C C29C C32C 118.5(5) . . ?
N1P C1P H1P 118.2 . . ?
N1P C1P C2P 123.5(6) . . ?
C2P C1P H1P 118.2 . . ?
O1D C2D C1D 115.2(13) . . ?
N1D C2D O1D 117.0(9) . . ?
N1D C2D C1D 127.6(13) . . ?
C19I C20I H20I 120.0 . . ?
C21I C20I C19I 119.9(7) . . ?
C21I C20I H20I 120.0 . . ?
C11P C12P H12P 121.4 . . ?
C13P C12P C11P 117.1(7) . . ?
C13P C12P H12P 121.4 . . ?
C2D N1D C4D 116.1(10) . . ?
C3D N1D C4D 122.6(11) . . ?
C3D N1D C2D 121.2(9) . . ?
C2C C3C H3C 119.9 . . ?
C2C C3C C4C 120.1(6) . . ?
C4C C3C H3C 119.9 . . ?
C7I C6I C8I 119.2(5) . . ?
C5I C6I C7I 119.9(5) . . ?
C5I C6I C8I 120.9(5) . . ?
C11I C10I C15I 118.4(6) . . ?
C11I C10I C9I 121.9(5) . . ?
C15I C10I C9I 119.7(6) . . ?
O2P C8P C9P 124.0(6) . . ?
O2P C8P C7P 119.5(5) . . ?
C9P C8P C7P 116.1(5) . . ?
C6I C5I H5I 120.1 . . ?
C4I C5I C6I 119.9(5) . . ?
C4I C5I H5I 120.1 . . ?
C7C C2C C3C 119.8(5) . . ?
C7C C2C C1C 120.9(5) . . ?
C3C C2C C1C 119.2(5) . . ?
C3C C4C H4C 120.9 . . ?
C5C C4C C3C 118.1(6) . . ?
C5C C4C H4C 120.9 . . ?
C20C C21C H21C 119.2 . . ?
C20C C21C C22C 121.5(5) . . ?
C22C C21C H21C 119.2 . . ?
C14C C9C C8C 119.4(5) . . ?
C14C C9C C10C 119.2(6) . . ?
C10C C9C C8C 121.4(6) . . ?
C25C C26C H26C 120.2 . . ?
C27C C26C C25C 119.7(5) . . ?
C27C C26C H26C 120.2 . . ?
C9C C14C H14C 119.2 . . ?
C13C C14C C9C 121.6(6) . . ?
C13C C14C H14C 119.2 . . ?
O4C C8C O3C 126.0(5) . . ?
O4C C8C C9C 116.0(5) . . ?
O3C C8C C9C 117.9(5) . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C28C C27C H27C 120.3 . . ?
C26C C27C C28C 119.4(5) . . ?
C26C C27C H27C 120.3 . . ?
O11C C40C O12C 125.4(4) . . ?
O11C C40C C41C 116.4(4) . . ?
O12C C40C C41C 118.1(4) . . ?
C12P C13P O3P 122.3(8) . . ?
C12P C13P C14P 120.2(7) . . ?
O3P C13P C14P 117.5(7) . . ?
C31C C32C C29C 126.8(5) . . ?
C31C C32C H32C 116.6 . . ?
C29C C32C H32C 116.6 . . ?
C2I C3I H3I 120.3 . . ?
C4I C3I H3I 120.3 . . ?
C4I C3I C2I 119.4(5) . . ?
O6C C17C C18C 116.1(4) . . ?
O5C C17C O6C 126.8(4) . . ?
O5C C17C C18C 117.1(4) . . ?
C12I C11I H11I 119.3 . . ?
C10I C11I C12I 121.4(6) . . ?
C10I C11I H11I 119.3 . . ?
C14I C15I C10I 121.8(6) . . ?
C14I C15I H15I 119.1 . . ?
C10I C15I H15I 119.1 . . ?
C15C C16C H16C 117.1 . . ?
C15C C16C C13C 125.7(5) . . ?
C13C C16C H16C 117.1 . . ?
C9C C10C H10C 120.7 . . ?
C11C C10C C9C 118.6(6) . . ?
C11C C10C H10C 120.7 . . ?
C45C C48C H48C 106.9 . . ?
C47C C48C C45C 146.2(15) . . ?
C47C C48C H48C 106.9 . . ?
C6C C5C H5C 118.3 . . ?
C4C C5C C6C 123.4(6) . . ?
C4C C5C H5C 118.3 . . ?
O2I C1I O1I 125.3(5) . . ?
O2I C1I C2I 118.6(4) . . ?
O1I C1I C2I 116.1(4) . . ?
C5P C4P H4P 120.7 . . ?
C5P C4P C3P 118.5(6) . . ?
C3P C4P H4P 120.7 . . ?
C7I C2I C3I 120.1(5) . . ?
C7I C2I C1I 120.4(5) . . ?
C3I C2I C1I 119.5(5) . . ?
C19C C18C C17C 118.9(5) . . ?
C23C C18C C19C 120.8(4) . . ?
C23C C18C C17C 120.2(4) . . ?
C14C C13C C16C 118.2(5) . . ?
C12C C13C C14C 117.8(6) . . ?
C12C C13C C16C 124.0(6) . . ?
O5I C9I C10I 116.0(5) . . ?
O6I C9I O5I 126.0(5) . . ?
O6I C9I C10I 118.0(5) . . ?
C1P C2P H2P 121.3 . . ?
C1P C2P C3P 117.4(6) . . ?
C3P C2P H2P 121.3 . . ?
O12I C24I O11I 127.3(5) . . ?
O12I C24I C22I 118.0(4) . . ?
O11I C24I C22I 114.6(5) . . ?
N3P C15P H15P 119.2 . . ?
N3P C15P C14P 121.7(6) . . ?
C14P C15P H15P 119.2 . . ?
C22I C21I H21I 119.5 . . ?
C20I C21I C22I 121.0(6) . . ?
C20I C21I H21I 119.5 . . ?
O7I C16I O8I 126.8(5) . . ?
O7I C16I C14I 117.6(5) . . ?
O8I C16I C14I 115.6(5) . . ?
C23C C22C C31C 122.1(4) . . ?
C21C C22C C23C 116.5(5) . . ?
C21C C22C C31C 121.5(5) . . ?
C13C C12C H12C 119.0 . . ?
C13C C12C C11C 122.1(6) . . ?
C11C C12C H12C 119.0 . . ?
O3I C8I C6I 117.1(5) . . ?
O4I C8I O3I 125.3(5) . . ?
O4I C8I C6I 117.6(5) . . ?
C13P C14P H14P 120.7 . . ?
C15P C14P C13P 118.6(6) . . ?
C15P C14P H14P 120.7 . . ?
O1C C1C O2C 124.2(5) . . ?
O1C C1C C2C 118.0(4) . . ?
O2C C1C C2C 117.8(4) . . ?
C5I C4I C3I 121.0(6) . . ?
C5I C4I H4I 119.5 . . ?
C3I C4I H4I 119.5 . . ?
N2D C6D O2D 117.1(13) . . ?
N2D C6D C5D 115.5(12) . . ?
O2D C6D C5D 127.1(11) . . ?
C10C C11C C12C 120.4(6) . . ?
C10C C11C H11C 119.8 . . ?
C12C C11C H11C 119.8 . . ?
O1P C3P C4P 122.6(7) . . ?
O1P C3P C2P 119.7(7) . . ?
C2P C3P C4P 117.8(6) . . ?
C12I C13I C14I 118.2(7) . . ?
C12I C13I H13I 120.9 . . ?
C14I C13I H13I 120.9 . . ?
O9C C33C O10C 127.2(6) . . ?
O9C C33C C34C 116.8(7) . . ?
O10C C33C C34C 116.1(6) . . ?
N2D C7D H7DA 109.5 . . ?
N2D C7D H7DB 109.5 . . ?
N2D C7D H7DC 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C36C C37C H37C 120.0 . . ?
C36C C37C C38C 120.0 . . ?
C38C C37C H37C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C35C C36C C37C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C35C C34C C33C 121.3(5) . . ?
C39C C34C C33C 118.7(5) . . ?
C39C C34C C35C 120.0 . . ?
C34C C39C H39C 120.0 . . ?
C34C C39C C38C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C39C C38C C37C 120.0 . . ?
C47C C38C C37C 126.8(6) . . ?
C47C C38C C39C 113.2(6) . . ?
C48C C47C C38C 145.9(15) . . ?
C48C C47C H47C 107.0 . . ?
C38C C47C H47C 107.0 . . ?
C6D C5D H5DA 109.5 . . ?
C6D C5D H5DB 109.5 . . ?
C6D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C9D C10D C12D 97.5(16) . . ?
N3D C10D C9D 125.2(17) . . ?
N3D C10D C12D 131.8(17) . . ?
C15D N4D C16D 125.0(19) . . ?
C14D N4D C16D 101.2(16) . . ?
C14D N4D C15D 132(2) . . ?
C10D C9D H9DA 109.5 . . ?
C10D C9D H9DB 109.5 . . ?
C10D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
H11A C11D H11B 109.5 . . ?
H11A C11D H11D 109.5 . . ?
H11B C11D H11D 109.5 . . ?
N3D C11D H11A 109.5 . . ?
N3D C11D H11B 109.5 . . ?
N3D C11D H11D 109.5 . . ?
N4D C16D H16A 109.5 . . ?
N4D C16D H16B 109.5 . . ?
N4D C16D H16D 109.5 . . ?
H16A C16D H16B 109.5 . . ?
H16A C16D H16D 109.5 . . ?
H16B C16D H16D 109.5 . . ?
C10D C12D H12A 109.5 . . ?
C10D C12D H12B 109.5 . . ?
C10D C12D H12D 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12D 109.5 . . ?
H12B C12D H12D 109.5 . . ?
N4D C15D H15A 109.5 . . ?
N4D C15D H15B 109.5 . . ?
N4D C15D H15D 109.5 . . ?
H15A C15D H15B 109.5 . . ?
H15A C15D H15D 109.5 . . ?
H15B C15D H15D 109.5 . . ?
O4D C14D N4D 126(3) . . ?
O4D C14D C13D 116(2) . . ?
N4D C14D C13D 113.6(19) . . ?
O3D N3D C10D 113.1(18) . . ?
O3D N3D C11D 142.5(19) . . ?
C11D N3D C10D 103.9(14) . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C14D C13D H13A 109.5 . . ?
C14D C13D H13B 109.5 . . ?
C14D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 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
Rh5 Rh6 2.4054(5) . ?
Rh5 O7I 2.032(3) . ?
Rh5 O9I 2.057(3) . ?
Rh5 O11C 2.022(3) 2 ?
Rh5 N3P 2.187(4) . ?
Rh5 O8C 2.048(3) 2 ?
Rh1 Rh2 2.3981(5) . ?
Rh1 O5C 2.042(3) . ?
Rh1 O1C 2.034(3) . ?
Rh1 O11I 2.034(3) . ?
Rh1 O1I 2.029(3) . ?
Rh1 N1P 2.179(4) . ?
Rh2 O2I 2.057(3) . ?
Rh2 O6C 2.044(3) . ?
Rh2 O12I 2.058(3) . ?
Rh2 O2C 2.031(3) . ?
Rh2 O1W 2.352(5) . ?
Rh6 O12C 2.030(3) 2 ?
Rh6 O8I 2.039(3) . ?
Rh6 O7C 2.012(3) 2 ?
Rh6 O10I 2.022(4) . ?
Rh6 O3W 2.314(7) . ?
Rh3 Rh4 2.4008(5) . ?
Rh3 O5I 2.029(4) . ?
Rh3 O3I 2.050(4) . ?
Rh3 O9C 2.021(4) . ?
Rh3 O3C 2.069(4) 2 ?
Rh3 N2P 2.189(4) . ?
Rh4 O4C 2.027(4) 2 ?
Rh4 O6I 2.040(5) . ?
Rh4 O2W 2.354(7) . ?
Rh4 O10C 2.048(5) . ?
Rh4 O4I 2.025(4) . ?
O2I C1I 1.269(6) . ?
O6C C17C 1.266(5) . ?
O12I C24I 1.248(7) . ?
O7I C16I 1.263(6) . ?
O5C C17C 1.254(6) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.400(7) . ?
C19C C18C 1.417(7) . ?
O4C C8C 1.256(7) . ?
O1C C1C 1.280(6) . ?
O2P C8P 1.336(6) . ?
O5I C9I 1.276(6) . ?
O11I C24I 1.277(6) . ?
O2C C1C 1.280(6) . ?
O9I C17I 1.266(6) . ?
C10P H10P 0.9500 . ?
C10P C9P 1.346(8) . ?
C10P N2P 1.297(8) . ?
C9P H9P 0.9500 . ?
C9P C8P 1.356(8) . ?
O11C C40C 1.265(6) . ?
C7I H7I 0.9500 . ?
C7I C6I 1.406(7) . ?
C7I C2I 1.392(7) . ?
O12C C40C 1.288(6) . ?
N3P C11P 1.318(7) . ?
N3P C15P 1.349(7) . ?
C23I H23I 0.9500 . ?
C23I C18I 1.374(7) . ?
C23I C22I 1.407(7) . ?
O8C C24C 1.287(6) . ?
O1I C1I 1.273(6) . ?
O6I C9I 1.260(7) . ?
N1P C5P 1.316(7) . ?
N1P C1P 1.321(7) . ?
O3I C8I 1.292(6) . ?
C24C O7C 1.268(6) . ?
C24C C25C 1.487(7) . ?
O8I C16I 1.266(7) . ?
N2D C8D 1.411(16) . ?
N2D C6D 1.204(13) . ?
N2D C7D 1.540(13) . ?
O1P C3P 1.349(8) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.365(8) . ?
C18I C19I 1.387(9) . ?
C18I C17I 1.503(7) . ?
O9C C33C 1.249(8) . ?
O3C C8C 1.277(7) . ?
O10C C33C 1.270(9) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C7C H7C 0.9500 . ?
C7C C6C 1.415(8) . ?
C7C C2C 1.380(8) . ?
N2P C6P 1.361(7) . ?
C22I C24I 1.496(7) . ?
C22I C21I 1.395(10) . ?
O10I C17I 1.246(6) . ?
C19I H19I 0.9500 . ?
C19I C20I 1.418(10) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C4D N1D 1.586(13) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.373(8) . ?
C28C C27C 1.392(9) . ?
C30C H30C 0.9500 . ?
C30C C25C 1.385(8) . ?
C30C C29C 1.405(7) . ?
C15C H15C 0.9500 . ?
C15C C6C 1.455(9) . ?
C15C C16C 1.310(9) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.3900 . ?
C44C C43C 1.3900 . ?
C45C C46C 1.3900 . ?
C45C C48C 1.356(10) . ?
C46C H46C 0.9500 . ?
C46C C41C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C C40C 1.473(5) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.3900 . ?
C43C H43C 0.9500 . ?
C23C H23C 0.9500 . ?
C23C C18C 1.359(7) . ?
C23C C22C 1.433(7) . ?
O4I C8I 1.258(7) . ?
C6P H6P 0.9500 . ?
C6P C7P 1.373(10) . ?
C5P H5P 0.9500 . ?
C5P C4P 1.335(9) . ?
C12I H12I 0.9500 . ?
C12I C11I 1.388(11) . ?
C12I C13I 1.402(9) . ?
C6C C5C 1.386(9) . ?
C25C C26C 1.380(8) . ?
C14I C15I 1.383(8) . ?
C14I C16I 1.475(7) . ?
C14I C13I 1.426(10) . ?
O1D C2D 1.416(14) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.325(7) . ?
C31C C22C 1.439(8) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.410(9) . ?
C7P H7P 0.9500 . ?
C7P C8P 1.389(10) . ?
C29C C32C 1.484(8) . ?
C1P H1P 0.9500 . ?
C1P C2P 1.370(9) . ?
C2D N1D 1.353(14) . ?
C2D C1D 1.536(15) . ?
C20I H20I 0.9500 . ?
C20I C21I 1.361(10) . ?
C12P H12P 0.9500 . ?
C12P C13P 1.343(11) . ?
N1D C3D 1.180(12) . ?
C3C H3C 0.9500 . ?
C3C C2C 1.399(8) . ?
C3C C4C 1.417(9) . ?
C6I C5I 1.401(9) . ?
C6I C8I 1.475(7) . ?
C10I C11I 1.386(10) . ?
C10I C15I 1.395(7) . ?
C10I C9I 1.464(8) . ?
C5I H5I 0.9500 . ?
C5I C4I 1.379(9) . ?
C2C C1C 1.466(7) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.370(10) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.413(7) . ?
C9C C14C 1.395(9) . ?
C9C C8C 1.475(8) . ?
C9C C10C 1.416(9) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.378(8) . ?
C14C H14C 0.9500 . ?
C14C C13C 1.390(9) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C27C H27C 0.9500 . ?
C13P O3P 1.356(9) . ?
C13P C14P 1.402(12) . ?
C32C H32C 0.9500 . ?
C3I H3I 0.9500 . ?
C3I C2I 1.407(8) . ?
C3I C4I 1.393(9) . ?
C17C C18C 1.502(6) . ?
C11I H11I 0.9500 . ?
C15I H15I 0.9500 . ?
C16C H16C 0.9500 . ?
C16C C13C 1.511(10) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.379(10) . ?
C48C H48C 0.9500 . ?
C48C C47C 1.242(11) . ?
C5C H5C 0.9500 . ?
C1I C2I 1.482(7) . ?
C4P H4P 0.9500 . ?
C4P C3P 1.409(10) . ?
C13C C12C 1.371(9) . ?
C2P H2P 0.9500 . ?
C2P C3P 1.407(10) . ?
O2D C6D 1.451(14) . ?
C15P H15P 0.9500 . ?
C15P C14P 1.389(10) . ?
C21I H21I 0.9500 . ?
C12C H12C 0.9500 . ?
C12C C11C 1.388(11) . ?
C14P H14P 0.9500 . ?
C4I H4I 0.9500 . ?
C6D C5D 1.459(16) . ?
C11C H11C 0.9500 . ?
C13I H13I 0.9500 . ?
C33C C34C 1.433(8) . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C37C H37C 0.9500 . ?
C37C C36C 1.3900 . ?
C37C C38C 1.3900 . ?
C36C H36C 0.9500 . ?
C36C C35C 1.3900 . ?
C35C H35C 0.9500 . ?
C35C C34C 1.3900 . ?
C34C C39C 1.3900 . ?
C39C H39C 0.9500 . ?
C39C C38C 1.3900 . ?
C38C C47C 1.391(10) . ?
C47C H47C 0.9500 . ?
O4D C14D 1.22(2) . ?
O3D N3D 1.142(15) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C10D C9D 1.56(2) . ?
C10D C12D 1.65(3) . ?
C10D N3D 1.48(2) . ?
N4D C16D 1.72(3) . ?
N4D C15D 1.47(2) . ?
N4D C14D 1.30(3) . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C11D H11A 0.9800 . ?
C11D H11B 0.9800 . ?
C11D H11D 0.9800 . ?
C11D N3D 1.40(2) . ?
C16D H16A 0.9800 . ?
C16D H16B 0.9800 . ?
C16D H16D 0.9800 . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12D 0.9800 . ?
C15D H15A 0.9800 . ?
C15D H15B 0.9800 . ?
C15D H15D 0.9800 . ?
C14D C13D 1.66(3) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8D H8DA O2P 0.98 1.62 2.545(8) 155.2 2_666 yes
C3D H3DA O3P 0.98 1.80 2.630(9) 141.0 1_565 yes
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
Rh5 O7I C16I O8I -4.4(8) . . . . ?
Rh5 O7I C16I C14I 175.1(4) . . . . ?
Rh5 O9I C17I C18I 173.1(4) . . . . ?
Rh5 O9I C17I O10I -6.6(7) . . . . ?
Rh5 O11C C40C O12C -4.1(7) 2 . . . ?
Rh5 O11C C40C C41C 173.0(3) 2 . . . ?
Rh5 N3P C11P C12P -169.0(4) . . . . ?
Rh5 N3P C15P C14P 170.8(6) . . . . ?
Rh5 O8C C24C O7C 0.3(7) 2 . . . ?
Rh5 O8C C24C C25C -178.8(3) 2 . . . ?
Rh1 O5C C17C O6C 2.9(6) . . . . ?
Rh1 O5C C17C C18C -175.3(3) . . . . ?
Rh1 O1C C1C O2C 5.1(7) . . . . ?
Rh1 O1C C1C C2C -173.3(3) . . . . ?
Rh1 O11I C24I O12I 2.7(8) . . . . ?
Rh1 O11I C24I C22I -173.4(4) . . . . ?
Rh1 O1I C1I O2I 0.6(7) . . . . ?
Rh1 O1I C1I C2I -179.2(3) . . . . ?
Rh1 N1P C5P C4P 162.8(5) . . . . ?
Rh1 N1P C1P C2P -163.8(5) . . . . ?
Rh2 O2I C1I O1I 1.3(7) . . . . ?
Rh2 O2I C1I C2I -178.9(3) . . . . ?
Rh2 O6C C17C O5C 0.2(6) . . . . ?
Rh2 O6C C17C C18C 178.4(3) . . . . ?
Rh2 O12I C24I O11I 0.7(8) . . . . ?
Rh2 O12I C24I C22I 176.7(4) . . . . ?
Rh2 O2C C1C O1C -3.7(7) . . . . ?
Rh2 O2C C1C C2C 174.7(3) . . . . ?
Rh6 O12C C40C O11C 5.8(7) 2 . . . ?
Rh6 O12C C40C C41C -171.3(3) 2 . . . ?
Rh6 O8I C16I O7I 2.7(8) . . . . ?
Rh6 O8I C16I C14I -176.8(4) . . . . ?
Rh6 O10I C17I O9I 6.0(7) . . . . ?
Rh6 O10I C17I C18I -173.7(4) . . . . ?
Rh3 O5I C9I O6I -4.7(8) . . . . ?
Rh3 O5I C9I C10I 172.2(4) . . . . ?
Rh3 O3I C8I O4I 2.6(8) . . . . ?
Rh3 O3I C8I C6I -175.0(4) . . . . ?
Rh3 O9C C33C O10C 1.5(9) . . . . ?
Rh3 O9C C33C C34C 179.9(4) . . . . ?
Rh3 O3C C8C O4C -1.3(8) 2 . . . ?
Rh3 O3C C8C C9C 178.2(4) 2 . . . ?
Rh3 N2P C6P C7P 176.6(7) . . . . ?
Rh4 O4C C8C O3C 1.5(9) 2 . . . ?
Rh4 O4C C8C C9C -178.0(4) 2 . . . ?
Rh4 O6I C9I O5I 4.3(8) . . . . ?
Rh4 O6I C9I C10I -172.6(4) . . . . ?
Rh4 O10C C33C O9C -2.3(9) . . . . ?
Rh4 O10C C33C C34C 179.3(4) . . . . ?
Rh4 O4I C8I O3I -2.6(8) . . . . ?
Rh4 O4I C8I C6I 175.0(4) . . . . ?
O2I C1I C2I C7I 9.3(7) . . . . ?
O2I C1I C2I C3I -172.6(5) . . . . ?
O6C C17C C18C C19C 173.4(4) . . . . ?
O6C C17C C18C C23C -9.9(6) . . . . ?
O5C C17C C18C C19C -8.2(6) . . . . ?
O5C C17C C18C C23C 168.5(4) . . . . ?
C19C C20C C21C C22C 1.5(8) . . . . ?
C10P C9P C8P O2P 177.9(6) . . . . ?
C10P C9P C8P C7P -8.9(11) . . . . ?
C10P N2P C6P C7P -3.0(11) . . . . ?
C9P C10P N2P Rh3 -178.9(6) . . . . ?
C9P C10P N2P C6P 0.7(11) . . . . ?
C7I C6I C5I C4I -1.2(10) . . . . ?
C7I C6I C8I O3I 170.6(5) . . . . ?
C7I C6I C8I O4I -7.2(8) . . . . ?
N3P C11P C12P C13P -0.2(10) . . . . ?
N3P C15P C14P C13P -2.8(12) . . . . ?
C23I C18I C19I C20I 0.4(17) . . . . ?
C23I C18I C17I O9I -168.6(5) . . . . ?
C23I C18I C17I O10I 11.2(8) . . . . ?
C23I C22I C24I O12I -7.8(8) . . . . ?
C23I C22I C24I O11I 168.7(5) . . . . ?
C23I C22I C21I C20I -4.0(17) . . . . ?
O8C C24C O7C Rh6 1.2(7) . . . 2 ?
O8C C24C C25C C30C 165.5(5) . . . . ?
O8C C24C C25C C26C -16.8(7) . . . . ?
O1I C1I C2I C7I -171.0(4) . . . . ?
O1I C1I C2I C3I 7.2(7) . . . . ?
N1P C5P C4P C3P -0.5(10) . . . . ?
N1P C1P C2P C3P 1.3(10) . . . . ?
C24C C25C C26C C27C -177.1(5) . . . . ?
C20C C19C C18C C23C -1.9(7) . . . . ?
C20C C19C C18C C17C 174.8(4) . . . . ?
C20C C21C C22C C23C -1.0(7) . . . . ?
C20C C21C C22C C31C 179.5(5) . . . . ?
C18I C23I C22I C24I -177.5(6) . . . . ?
C18I C23I C22I C21I 2.8(11) . . . . ?
C18I C19I C20I C21I -2(2) . . . . ?
O9C C33C C34C C35C 1.1(8) . . . . ?
O9C C33C C34C C39C 178.4(5) . . . . ?
O7C C24C C25C C30C -13.7(7) . . . . ?
O7C C24C C25C C26C 164.0(5) . . . . ?
O10C C33C C34C C35C 179.6(5) . . . . ?
O10C C33C C34C C39C -3.0(8) . . . . ?
C8D N2D C6D O2D 5.5(12) . . . . ?
C8D N2D C6D C5D 179.6(8) . . . . ?
C7C C6C C5C C4C -1.3(9) . . . . ?
C7C C2C C1C O1C -173.1(5) . . . . ?
C7C C2C C1C O2C 8.4(7) . . . . ?
N2P C10P C9P C8P 5.5(12) . . . . ?
N2P C6P C7P C8P -0.8(13) . . . . ?
C22I C23I C18I C19I -1.0(12) . . . . ?
C22I C23I C18I C17I 174.2(6) . . . . ?
C19I C18I C17I O9I 6.6(11) . . . . ?
C19I C18I C17I O10I -173.7(8) . . . . ?
C19I C20I C21I C22I 3(2) . . . . ?
C28C C29C C32C C31C 12.0(9) . . . . ?
C30C C25C C26C C27C 0.6(8) . . . . ?
C30C C29C C32C C31C -166.2(5) . . . . ?
C15C C6C C5C C4C 178.8(6) . . . . ?
C15C C16C C13C C14C 168.1(7) . . . . ?
C15C C16C C13C C12C -12.2(12) . . . . ?
C44C C45C C46C C41C 0.0 . . . . ?
C44C C45C C48C C47C 167.1(18) . . . . ?
C45C C44C C43C C42C 0.0 . . . . ?
C45C C46C C41C C42C 0.0 . . . . ?
C45C C46C C41C C40C 177.9(4) . . . . ?
C45C C48C C47C C38C -170.1(14) . . . . ?
C46C C45C C48C C47C -14(2) . . . . ?
C46C C41C C42C C43C 0.0 . . . . ?
C46C C41C C40C O11C 179.9(4) . . . . ?
C46C C41C C40C O12C -2.8(6) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C42C C41C C40C O11C -2.2(6) . . . . ?
C42C C41C C40C O12C 175.1(4) . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
C43C C44C C45C C48C 178.6(7) . . . . ?
C6P C7P C8P O2P -179.8(7) . . . . ?
C6P C7P C8P C9P 6.6(12) . . . . ?
C5P N1P C1P C2P 1.8(9) . . . . ?
C5P C4P C3P O1P -177.0(6) . . . . ?
C5P C4P C3P C2P 3.6(10) . . . . ?
C6C C7C C2C C3C -2.5(8) . . . . ?
C6C C7C C2C C1C 179.5(5) . . . . ?
C6C C15C C16C C13C 176.7(6) . . . . ?
C17I C18I C19I C20I -174.7(10) . . . . ?
C25C C24C O7C Rh6 -179.7(3) . . . 2 ?
C25C C30C C29C C28C -0.4(8) . . . . ?
C25C C30C C29C C32C 177.9(5) . . . . ?
C25C C26C C27C C28C -0.3(9) . . . . ?
O1D C2D N1D C4D -178.8(10) . . . . ?
O1D C2D N1D C3D 2.2(16) . . . . ?
C11P N3P C15P C14P -0.7(9) . . . . ?
C11P C12P C13P O3P 177.5(7) . . . . ?
C11P C12P C13P C14P -3.5(11) . . . . ?
C29C C28C C27C C26C -0.3(9) . . . . ?
C29C C30C C25C C24C 177.5(4) . . . . ?
C29C C30C C25C C26C -0.2(8) . . . . ?
C1P N1P C5P C4P -2.2(9) . . . . ?
C1P C2P C3P O1P 176.6(6) . . . . ?
C1P C2P C3P C4P -3.9(10) . . . . ?
C12P C13P C14P C15P 5.0(12) . . . . ?
C3C C2C C1C O1C 8.8(7) . . . . ?
C3C C2C C1C O2C -169.7(5) . . . . ?
C3C C4C C5C C6C -0.8(10) . . . . ?
C6I C7I C2I C3I -0.3(8) . . . . ?
C6I C7I C2I C1I 177.8(5) . . . . ?
C6I C5I C4I C3I -0.9(11) . . . . ?
C5I C6I C8I O3I -9.2(8) . . . . ?
C5I C6I C8I O4I 173.0(6) . . . . ?
C2C C7C C6C C15C -177.1(5) . . . . ?
C2C C7C C6C C5C 3.0(8) . . . . ?
C2C C3C C4C C5C 1.3(9) . . . . ?
C4C C3C C2C C7C 0.3(9) . . . . ?
C4C C3C C2C C1C 178.4(5) . . . . ?
C9C C14C C13C C16C -176.3(6) . . . . ?
C9C C14C C13C C12C 4.0(11) . . . . ?
C9C C10C C11C C12C -4.9(13) . . . . ?
C14C C9C C8C O4C 4.2(9) . . . . ?
C14C C9C C8C O3C -175.4(6) . . . . ?
C14C C9C C10C C11C 5.4(11) . . . . ?
C14C C13C C12C C11C -3.5(12) . . . . ?
C8C C9C C14C C13C 175.6(6) . . . . ?
C8C C9C C10C C11C -175.3(7) . . . . ?
C27C C28C C29C C30C 0.6(8) . . . . ?
C27C C28C C29C C32C -177.6(5) . . . . ?
C40C C41C C42C C43C -178.0(4) . . . . ?
C32C C31C C22C C23C 22.5(9) . . . . ?
C32C C31C C22C C21C -158.0(5) . . . . ?
C11I C12I C13I C14I 2.1(18) . . . . ?
C11I C10I C15I C14I -0.5(11) . . . . ?
C11I C10I C9I O5I 8.3(11) . . . . ?
C11I C10I C9I O6I -174.5(8) . . . . ?
C15I C14I C16I O7I 177.8(6) . . . . ?
C15I C14I C16I O8I -2.7(9) . . . . ?
C15I C14I C13I C12I -2.4(15) . . . . ?
C15I C10I C11I C12I 0.2(16) . . . . ?
C15I C10I C9I O5I -169.2(6) . . . . ?
C15I C10I C9I O6I 8.0(9) . . . . ?
C16C C15C C6C C7C -8.6(10) . . . . ?
C16C C15C C6C C5C 171.3(6) . . . . ?
C16C C13C C12C C11C 176.9(7) . . . . ?
C10C C9C C14C C13C -5.0(11) . . . . ?
C10C C9C C8C O4C -175.2(6) . . . . ?
C10C C9C C8C O3C 5.3(9) . . . . ?
C48C C45C C46C C41C -178.5(8) . . . . ?
O3P C13P C14P C15P -176.0(7) . . . . ?
C2I C7I C6I C5I 1.8(8) . . . . ?
C2I C7I C6I C8I -177.9(5) . . . . ?
C2I C3I C4I C5I 2.4(10) . . . . ?
C18C C19C C20C C21C -0.1(7) . . . . ?
C18C C23C C22C C31C 178.5(5) . . . . ?
C18C C23C C22C C21C -1.0(7) . . . . ?
C13C C12C C11C C10C 4.1(14) . . . . ?
C9I C10I C11I C12I -177.3(9) . . . . ?
C9I C10I C15I C14I 177.0(6) . . . . ?
C24I C22I C21I C20I 176.2(10) . . . . ?
C15P N3P C11P C12P 2.3(8) . . . . ?
C21I C22I C24I O12I 172.0(8) . . . . ?
C21I C22I C24I O11I -11.6(11) . . . . ?
C16I C14I C15I C10I 179.2(6) . . . . ?
C16I C14I C13I C12I -180.0(9) . . . . ?
C22C C23C C18C C19C 2.4(7) . . . . ?
C22C C23C C18C C17C -174.2(4) . . . . ?
C22C C31C C32C C29C 179.8(5) . . . . ?
C8I C6I C5I C4I 178.5(6) . . . . ?
C4I C3I C2I C7I -1.8(9) . . . . ?
C4I C3I C2I C1I -180.0(6) . . . . ?
C13I C12I C11I C10I -1.0(19) . . . . ?
C13I C14I C15I C10I 1.6(12) . . . . ?
C13I C14I C16I O7I -4.6(11) . . . . ?
C13I C14I C16I O8I 174.9(8) . . . . ?
C33C C34C C39C C38C -177.4(6) . . . . ?
C7D N2D C6D O2D -175.4(7) . . . . ?
C7D N2D C6D C5D -1.4(13) . . . . ?
C37C C36C C35C C34C 0.0 . . . . ?
C37C C38C C47C C48C 4(2) . . . . ?
C36C C37C C38C C39C 0.0 . . . . ?
C36C C37C C38C C47C 178.9(8) . . . . ?
C36C C35C C34C C33C 177.3(6) . . . . ?
C36C C35C C34C C39C 0.0 . . . . ?
C35C C34C C39C C38C 0.0 . . . . ?
C34C C39C C38C C37C 0.0 . . . . ?
C34C C39C C38C C47C -179.0(7) . . . . ?
C39C C38C C47C C48C -176.6(18) . . . . ?
C38C C37C C36C C35C 0.0 . . . . ?
C9D C10D N3D O3D 176.2(14) . . . . ?
C9D C10D N3D C11D -11(2) . . . . ?
C16D N4D C14D O4D -17(3) . . . . ?
C16D N4D C14D C13D -174.0(13) . . . . ?
C12D C10D N3D O3D 29(3) . . . . ?
C12D C10D N3D C11D -158(2) . . . . ?
C15D N4D C14D O4D 177.5(18) . . . . ?
C15D N4D C14D C13D 21(3) . . . . ?
C1D C2D N1D C4D 6.1(17) . . . . ?
C1D C2D N1D C3D -173.0(12) . . . . ?
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 -0.497 -0.313 -0.441 3770.3 1613.5 ?
