#------------------------------------------------------------------------------
#$Date: 2023-11-08 02:00:57 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714405.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_7714405
loop_
_publ_author_name
'Kiseleva, Marina A.'
'Andrei, Churakov'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Kozyukhin, Sergey'
'Bezzubov, Stanislav'
_publ_section_title
;
 Aggregation-induced emission of cyclometalated rhodium(III) and
 iridium(III) phenylpyridine complexes with ancillary 1,3-diketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02651E
_journal_year                    2023
_chemical_formula_moiety         'C44 H32 Cl2 N4 Rh2'
_chemical_formula_sum            'C44 H32 Cl2 N4 Rh2'
_chemical_formula_weight         893.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.775(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7993(8)
_cell_length_b                   17.6551(10)
_cell_length_c                   16.4434(10)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.549
_cell_measurement_theta_min      2.615
_cell_volume                     3518.0(4)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         14878
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12306
_reflns_number_total             14878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02651e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714405
_shelx_shelxl_version_number     2014/7
_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   0.989
_shelx_estimated_absorpt_t_min   0.876
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.44(8)
 0.56(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C66) = Uanis(C65)
Uanis(C6) = Uanis(C5)
Uanis(C78) = Uanis(C79)
Uanis(C56) = Uanis(C57)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C42(H42), C25(H25), C37(H37), C35(H35), C32(H32), C36(H36),
 C30(H30), C24(H24), C43(H43), C27(H27), C41(H41), C38(H38), C13(H13), C26(H26),
  C20(H20), C22(H22), C8(H8), C16(H16), C44(H44), C11(H11), C31(H31), C5(H5),
 C2(H2), C10(H10), C9(H9), C21(H21), C14(H14), C15(H15), C4(H4), C19(H19),
 C3(H3), C74(H74), C55(H55), C80(H80), C64(H64), C46(H46), C88(H88), C79(H79),
 C75(H75), C77(H77), C81(H81), C58(H58), C60(H60), C76(H76), C57(H57), C59(H59),
  C47(H47), C48(H48), C53(H53), C69(H69), C82(H82), C49(H49), C68(H68),
 C52(H52), C65(H65), C54(H54), C63(H63), C66(H66), C70(H70), C71(H71), C87(H87),
  C85(H85), C86(H86)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
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
Rh2 Rh -0.34427(8) 0.37967(6) 0.03143(7) 0.0126(3) Uani 1 1 d . . . . .
Rh1 Rh -0.65035(9) 0.37612(6) -0.03033(7) 0.0123(3) Uani 1 1 d . . . . .
Cl1 Cl -0.5030(3) 0.32133(19) -0.0853(3) 0.0157(7) Uani 1 1 d . . . . .
Cl2 Cl -0.4913(3) 0.43593(19) 0.0871(2) 0.0161(7) Uani 1 1 d . . . . .
N4 N -0.3248(11) 0.2848(7) 0.1070(7) 0.017(3) Uani 1 1 d . . . . .
N3 N -0.3441(10) 0.4743(7) -0.0411(8) 0.017(3) Uani 1 1 d . . . . .
N1 N -0.6708(10) 0.4686(7) -0.1081(7) 0.015(2) Uani 1 1 d . . . . .
N2 N -0.6488(11) 0.2822(7) 0.0431(8) 0.018(3) Uani 1 1 d . . . . .
C23 C -0.2311(12) 0.3468(9) -0.0195(9) 0.017(3) Uani 1 1 d . . . . .
C33 C -0.3988(11) 0.5393(7) -0.0397(9) 0.017(3) Uani 1 1 d . . . . .
H33 H -0.4416 0.5434 -0.0022 0.020 Uiso 1 1 calc R U . . .
C39 C -0.1873(14) 0.3646(8) 0.2003(10) 0.020(3) Uani 1 1 d . . . . .
C42 C -0.2867(16) 0.1665(10) 0.2219(11) 0.034(4) Uani 1 1 d . . . . .
H42 H -0.2749 0.1263 0.2622 0.041 Uiso 1 1 calc R U . . .
C34 C -0.2197(12) 0.4142(8) 0.1295(10) 0.017(3) Uani 1 1 d . . . . .
C25 C -0.0908(13) 0.2669(9) -0.0430(10) 0.023(3) Uani 1 1 d . . . . .
H25 H -0.0499 0.2210 -0.0317 0.028 Uiso 1 1 calc R U . . .
C29 C -0.2794(12) 0.4676(8) -0.0923(9) 0.020(3) Uani 1 1 d . . . . .
C37 C -0.0440(13) 0.4489(10) 0.2780(10) 0.029(4) Uani 1 1 d . . . . .
H37 H 0.0145 0.4611 0.3288 0.035 Uiso 1 1 calc R U . . .
C35 C -0.1582(12) 0.4803(8) 0.1353(9) 0.021(3) Uani 1 1 d . . . . .
H35 H -0.1760 0.5143 0.0880 0.025 Uiso 1 1 calc R U . . .
C32 C -0.3942(13) 0.6005(8) -0.0918(10) 0.022(3) Uani 1 1 d . . . . .
H32 H -0.4300 0.6469 -0.0880 0.026 Uiso 1 1 calc R U . . .
C36 C -0.0710(12) 0.4973(9) 0.2092(10) 0.022(3) Uani 1 1 d . . . . .
H36 H -0.0301 0.5427 0.2119 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2780(14) 0.5268(9) -0.1488(10) 0.027(4) Uani 1 1 d . . . . .
H30 H -0.2366 0.5217 -0.1871 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1674(12) 0.2814(8) -0.0021(9) 0.019(3) Uani 1 1 d . . . . .
H24 H -0.1767 0.2461 0.0387 0.023 Uiso 1 1 calc R U . . .
C28 C -0.2145(12) 0.3993(8) -0.0794(9) 0.017(3) Uani 1 1 d . . . . .
C43 C -0.3592(13) 0.1581(9) 0.1408(10) 0.024(3) Uani 1 1 d . . . . .
H43 H -0.3965 0.1114 0.1229 0.029 Uiso 1 1 calc R U . . .
C27 C -0.1354(14) 0.3839(8) -0.1188(11) 0.025(4) Uani 1 1 d . . . . .
H27 H -0.1244 0.4191 -0.1590 0.030 Uiso 1 1 calc R U . . .
C40 C -0.2490(13) 0.2930(8) 0.1859(9) 0.021(3) Uani 1 1 d . . . . .
C41 C -0.2320(15) 0.2329(9) 0.2442(10) 0.028(4) Uani 1 1 d . . . . .
H41 H -0.1812 0.2387 0.3004 0.033 Uiso 1 1 calc R U . . .
C38 C -0.1026(13) 0.3817(9) 0.2733(10) 0.023(3) Uani 1 1 d . . . . .
H38 H -0.0838 0.3478 0.3207 0.027 Uiso 1 1 calc R U . . .
C17 C -0.7789(12) 0.2443(8) -0.0886(9) 0.017(3) Uani 1 1 d . . . . .
C1 C -0.7659(12) 0.4279(9) 0.0064(10) 0.019(3) Uani 1 1 d . . . . .
C13 C -0.8383(11) 0.3410(9) -0.1933(9) 0.019(3) Uani 1 1 d . . . . .
H13 H -0.8347 0.3916 -0.2119 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0729(14) 0.3190(9) -0.1008(10) 0.027(4) Uani 1 1 d . . . . .
H26 H -0.0184 0.3097 -0.1274 0.033 Uiso 1 1 calc R U . . .
C12 C -0.7664(12) 0.3184(7) -0.1148(9) 0.012(3) Uani 1 1 d . . . . .
C18 C -0.7081(12) 0.2239(8) -0.0006(9) 0.018(3) Uani 1 1 d . . . . .
C20 C -0.6426(15) 0.1462(9) 0.1247(11) 0.029(4) Uani 1 1 d . . . . .
H20 H -0.6363 0.0981 0.1517 0.035 Uiso 1 1 calc R U . . .
C22 C -0.5914(13) 0.2758(9) 0.1276(10) 0.023(3) Uani 1 1 d . . . . .
H22 H -0.5517 0.3182 0.1578 0.028 Uiso 1 1 calc R U . . .
C6 C -0.7906(12) 0.5006(8) -0.0289(9) 0.020(2) Uani 1 1 d . . . . .
C8 C -0.7568(13) 0.5889(8) -0.1407(10) 0.022(3) Uani 1 1 d . . . . .
H8 H -0.8013 0.6275 -0.1284 0.027 Uiso 1 1 calc R U . . .
C7 C -0.7382(12) 0.5227(8) -0.0932(9) 0.018(3) Uani 1 1 d . . . . .
C16 C -0.8556(13) 0.1938(9) -0.1434(11) 0.025(3) Uani 1 1 d . . . . .
H16 H -0.8596 0.1427 -0.1265 0.030 Uiso 1 1 calc R U . . .
C44 C -0.3769(12) 0.2195(8) 0.0851(10) 0.019(3) Uani 1 1 d . . . . .
H44 H -0.4285 0.2144 0.0290 0.023 Uiso 1 1 calc R U . . .
C11 C -0.6278(12) 0.4795(8) -0.1719(9) 0.019(3) Uani 1 1 d . . . . .
H11 H -0.5828 0.4409 -0.1834 0.022 Uiso 1 1 calc R U . . .
C31 C -0.3364(13) 0.5922(9) -0.1490(10) 0.025(4) Uani 1 1 d . . . . .
H31 H -0.3369 0.6316 -0.1884 0.031 Uiso 1 1 calc R U . . .
C5 C -0.8666(12) 0.5461(8) -0.0064(9) 0.020(2) Uani 1 1 d . . . . .
H5 H -0.8823 0.5958 -0.0294 0.023 Uiso 1 1 calc R U . . .
C2 C -0.8203(13) 0.4000(10) 0.0606(10) 0.022(3) Uani 1 1 d . . . . .
H2 H -0.8051 0.3504 0.0838 0.026 Uiso 1 1 calc R U . . .
C10 C -0.6461(13) 0.5438(9) -0.2208(10) 0.025(3) Uani 1 1 d . . . . .
H10 H -0.6139 0.5500 -0.2650 0.031 Uiso 1 1 calc R U . . .
C9 C -0.7124(14) 0.5996(9) -0.2046(10) 0.027(4) Uani 1 1 d . . . . .
H9 H -0.7268 0.6449 -0.2376 0.032 Uiso 1 1 calc R U . . .
C21 C -0.5899(14) 0.2085(9) 0.1704(10) 0.026(4) Uani 1 1 d . . . . .
H21 H -0.5533 0.2051 0.2306 0.031 Uiso 1 1 calc R U . . .
C14 C -0.9157(13) 0.2919(9) -0.2458(10) 0.023(3) Uani 1 1 d . . . . .
H14 H -0.9637 0.3088 -0.2998 0.028 Uiso 1 1 calc R U . . .
C15 C -0.9227(13) 0.2186(9) -0.2195(11) 0.027(4) Uani 1 1 d . . . . .
H15 H -0.9756 0.1851 -0.2557 0.032 Uiso 1 1 calc R U . . .
C4 C -0.9186(13) 0.5186(9) 0.0493(9) 0.022(3) Uani 1 1 d . . . . .
H4 H -0.9688 0.5498 0.0659 0.026 Uiso 1 1 calc R U . . .
C19 C -0.7037(14) 0.1544(8) 0.0404(10) 0.026(3) Uani 1 1 d . . . . .
H19 H -0.7436 0.1124 0.0095 0.031 Uiso 1 1 calc R U . . .
C3 C -0.8973(13) 0.4453(9) 0.0808(10) 0.025(4) Uani 1 1 d . . . . .
H3 H -0.9360 0.4258 0.1168 0.030 Uiso 1 1 calc R U . . .
Rh3 Rh 0.34300(8) 0.12054(6) 0.45585(7) 0.0115(3) Uani 1 1 d . . . . .
Rh4 Rh 0.65017(8) 0.12329(6) 0.54462(7) 0.0125(4) Uani 1 1 d . . . . .
Cl3 Cl 0.5018(3) 0.17794(19) 0.4172(2) 0.0151(7) Uani 1 1 d . . . . .
Cl4 Cl 0.4924(3) 0.06220(19) 0.5829(2) 0.0154(7) Uani 1 1 d . . . . .
N6 N 0.3282(10) 0.2156(6) 0.5247(7) 0.014(3) Uani 1 1 d . . . . .
N5 N 0.3433(10) 0.0275(7) 0.3823(8) 0.016(3) Uani 1 1 d . . . . .
N8 N 0.6478(10) 0.2156(7) 0.6201(7) 0.017(3) Uani 1 1 d . . . . .
C74 C 0.7663(15) -0.0845(9) 0.4820(11) 0.031(4) Uani 1 1 d . . . . .
H74 H 0.8150 -0.1220 0.5149 0.037 Uiso 1 1 calc R U . . .
N7 N 0.6728(10) 0.0323(7) 0.4756(8) 0.016(3) Uani 1 1 d . . . . .
C83 C 0.7762(12) 0.2576(8) 0.5542(9) 0.020(3) Uani 1 1 d . . . . .
C67 C 0.7661(13) 0.0708(8) 0.6371(10) 0.020(3) Uani 1 1 d . . . . .
C56 C 0.2200(12) 0.0869(8) 0.4938(9) 0.015(2) Uani 1 1 d . . . . .
C78 C 0.7661(11) 0.1839(8) 0.5180(9) 0.017(2) Uani 1 1 d . . . . .
C55 C 0.3944(11) -0.0385(7) 0.4085(9) 0.015(3) Uani 1 1 d . . . . .
H55 H 0.4309 -0.0455 0.4683 0.018 Uiso 1 1 calc R U . . .
C80 C 0.9115(12) 0.2139(10) 0.4609(9) 0.024(3) Uani 1 1 d . . . . .
H80 H 0.9591 0.1994 0.4297 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3013(13) 0.3321(9) 0.6260(10) 0.025(4) Uani 1 1 d . . . . .
H64 H 0.2932 0.3721 0.6622 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1654(12) 0.2189(8) 0.3361(10) 0.020(3) Uani 1 1 d . . . . .
H46 H 0.1675 0.2503 0.3835 0.024 Uiso 1 1 calc R U . . .
C45 C 0.2323(12) 0.1552(8) 0.3486(10) 0.017(3) Uani 1 1 d . . . . .
C61 C 0.1967(12) 0.1353(8) 0.5530(9) 0.015(3) Uani 1 1 d . . . . .
C72 C 0.7968(12) 0.0002(8) 0.6126(9) 0.019(3) Uani 1 1 d . . . . .
C88 C 0.5939(14) 0.2186(9) 0.6774(9) 0.024(3) Uani 1 1 d . . . . .
H88 H 0.5551 0.1752 0.6864 0.028 Uiso 1 1 calc R U . . .
C79 C 0.8337(11) 0.1616(9) 0.4714(9) 0.017(2) Uani 1 1 d . . . . .
H79 H 0.8278 0.1123 0.4472 0.020 Uiso 1 1 calc R U . . .
C50 C 0.2217(12) 0.1071(8) 0.2772(9) 0.016(3) Uani 1 1 d . . . . .
C75 C 0.7190(15) -0.0941(10) 0.3964(12) 0.034(4) Uani 1 1 d . . . . .
H75 H 0.7355 -0.1381 0.3696 0.041 Uiso 1 1 calc R U . . .
C77 C 0.6260(12) 0.0213(9) 0.3906(9) 0.020(3) Uani 1 1 d . . . . .
H77 H 0.5755 0.0582 0.3584 0.024 Uiso 1 1 calc R U . . .
C81 C 0.9200(13) 0.2859(10) 0.4951(10) 0.029(4) Uani 1 1 d . . . . .
H81 H 0.9728 0.3203 0.4869 0.035 Uiso 1 1 calc R U . . .
C58 C 0.0738(13) 0.0049(9) 0.5046(10) 0.025(4) Uani 1 1 d . . . . .
H58 H 0.0329 -0.0408 0.4888 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1126(14) 0.1182(9) 0.5877(11) 0.028(4) Uani 1 1 d . . . . .
H60 H 0.0981 0.1518 0.6279 0.034 Uiso 1 1 calc R U . . .
C76 C 0.6478(15) -0.0412(9) 0.3478(10) 0.029(4) Uani 1 1 d . . . . .
H76 H 0.6148 -0.0470 0.2875 0.035 Uiso 1 1 calc R U . . .
C57 C 0.1542(11) 0.0219(8) 0.4686(9) 0.015(2) Uani 1 1 d . . . . .
H57 H 0.1653 -0.0107 0.4261 0.019 Uiso 1 1 calc R U . . .
C73 C 0.7442(12) -0.0205(8) 0.5218(10) 0.018(3) Uani 1 1 d . . . . .
C59 C 0.0509(14) 0.0532(10) 0.5640(10) 0.028(4) Uani 1 1 d . . . . .
H59 H -0.0060 0.0415 0.5875 0.034 Uiso 1 1 calc R U . . .
C47 C 0.0954(13) 0.2371(8) 0.2545(10) 0.022(3) Uani 1 1 d . . . . .
H47 H 0.0514 0.2816 0.2459 0.026 Uiso 1 1 calc R U . . .
C48 C 0.0901(13) 0.1902(9) 0.1857(9) 0.022(3) Uani 1 1 d . . . . .
H48 H 0.0434 0.2034 0.1298 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3451(13) -0.0866(8) 0.2674(10) 0.021(3) Uani 1 1 d . . . . .
H53 H 0.3465 -0.1252 0.2275 0.026 Uiso 1 1 calc R U . . .
C69 C 0.8973(13) 0.0504(10) 0.7758(10) 0.028(4) Uani 1 1 d . . . . .
H69 H 0.9314 0.0679 0.8329 0.034 Uiso 1 1 calc R U . . .
C82 C 0.8528(13) 0.3080(9) 0.5409(9) 0.026(3) Uani 1 1 d . . . . .
H82 H 0.8585 0.3578 0.5637 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1506(13) 0.1258(8) 0.1971(10) 0.021(3) Uani 1 1 d . . . . .
H49 H 0.1440 0.0934 0.1496 0.025 Uiso 1 1 calc R U . . .
C68 C 0.8212(13) 0.0957(9) 0.7195(10) 0.022(3) Uani 1 1 d . . . . .
H68 H 0.8060 0.1446 0.7371 0.026 Uiso 1 1 calc R U . . .
C52 C 0.2901(12) -0.0188(8) 0.2396(10) 0.022(3) Uani 1 1 d . . . . .
H52 H 0.2546 -0.0107 0.1799 0.027 Uiso 1 1 calc R U . . .
C62 C 0.2564(12) 0.2060(8) 0.5696(9) 0.018(3) Uani 1 1 d . . . . .
C65 C 0.3687(12) 0.3404(8) 0.5770(9) 0.020(2) Uani 1 1 d . . . . .
H65 H 0.4060 0.3869 0.5766 0.024 Uiso 1 1 calc R U . . .
C84 C 0.7095(12) 0.2738(8) 0.6092(9) 0.018(3) Uani 1 1 d . . . . .
C51 C 0.2865(11) 0.0367(8) 0.2969(8) 0.015(3) Uani 1 1 d . . . . .
C54 C 0.3971(12) -0.0966(8) 0.3537(10) 0.021(3) Uani 1 1 d . . . . .
H54 H 0.4341 -0.1427 0.3751 0.025 Uiso 1 1 calc R U . . .
C63 C 0.2452(14) 0.2647(9) 0.6224(10) 0.027(4) Uani 1 1 d . . . . .
H63 H 0.1983 0.2584 0.6564 0.033 Uiso 1 1 calc R U . . .
C66 C 0.3813(12) 0.2796(8) 0.5277(9) 0.020(2) Uani 1 1 d . . . . .
H66 H 0.4300 0.2844 0.4949 0.024 Uiso 1 1 calc R U . . .
C70 C 0.9263(13) -0.0191(10) 0.7535(11) 0.030(4) Uani 1 1 d . . . . .
H70 H 0.9796 -0.0496 0.7939 0.036 Uiso 1 1 calc R U . . .
C71 C 0.8756(13) -0.0435(9) 0.6705(11) 0.029(4) Uani 1 1 d . . . . .
H71 H 0.8952 -0.0912 0.6530 0.035 Uiso 1 1 calc R U . . .
C87 C 0.5937(15) 0.2845(10) 0.7243(10) 0.030(4) Uani 1 1 d . . . . .
H87 H 0.5572 0.2861 0.7662 0.036 Uiso 1 1 calc R U . . .
C85 C 0.7053(14) 0.3417(9) 0.6521(10) 0.029(4) Uani 1 1 d . . . . .
H85 H 0.7434 0.3849 0.6417 0.035 Uiso 1 1 calc R U . . .
C86 C 0.6479(15) 0.3470(10) 0.7082(11) 0.032(4) Uani 1 1 d . . . . .
H86 H 0.6452 0.3936 0.7362 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
Cl1 Rh2 Cl2 85.72(14) . . ?
N4 Rh2 Cl1 92.2(4) . . ?
N4 Rh2 Cl2 93.4(4) . . ?
N3 Rh2 Cl1 92.4(4) . . ?
N3 Rh2 Cl2 91.8(4) . . ?
N3 Rh2 N4 173.3(5) . . ?
C23 Rh2 Cl1 94.5(4) . . ?
C23 Rh2 Cl2 173.4(4) . . ?
C23 Rh2 N4 93.1(6) . . ?
C23 Rh2 N3 81.7(6) . . ?
C34 Rh2 Cl1 173.5(4) . . ?
C34 Rh2 Cl2 94.7(4) . . ?
C34 Rh2 N4 81.2(6) . . ?
C34 Rh2 N3 94.2(5) . . ?
C34 Rh2 C23 85.8(6) . . ?
Cl1 Rh1 Cl2 85.62(14) . . ?
N1 Rh1 Cl1 92.4(4) . . ?
N1 Rh1 Cl2 93.1(3) . . ?
N1 Rh1 N2 173.5(5) . . ?
N2 Rh1 Cl1 91.9(4) . . ?
N2 Rh1 Cl2 92.0(4) . . ?
C1 Rh1 Cl1 174.6(4) . . ?
C1 Rh1 Cl2 94.0(4) . . ?
C1 Rh1 N1 82.2(5) . . ?
C1 Rh1 N2 93.5(6) . . ?
C12 Rh1 Cl1 91.7(4) . . ?
C12 Rh1 Cl2 173.2(4) . . ?
C12 Rh1 N1 93.3(5) . . ?
C12 Rh1 N2 81.8(6) . . ?
C12 Rh1 C1 89.2(6) . . ?
Rh2 Cl1 Rh1 94.72(13) . . ?
Rh1 Cl2 Rh2 93.93(13) . . ?
C40 N4 Rh2 113.7(10) . . ?
C44 N4 Rh2 126.4(10) . . ?
C44 N4 C40 119.9(13) . . ?
C33 N3 Rh2 125.8(10) . . ?
C33 N3 C29 120.4(13) . . ?
C29 N3 Rh2 113.7(10) . . ?
C7 N1 Rh1 114.2(9) . . ?
C11 N1 Rh1 127.0(10) . . ?
C11 N1 C7 118.8(13) . . ?
C18 N2 Rh1 114.1(9) . . ?
C18 N2 C22 120.9(13) . . ?
C22 N2 Rh1 125.0(11) . . ?
C24 C23 Rh2 128.1(11) . . ?
C24 C23 C28 118.5(13) . . ?
C28 C23 Rh2 113.4(10) . . ?
N3 C33 H33 119.1 . . ?
N3 C33 C32 121.8(14) . . ?
C32 C33 H33 119.1 . . ?
C34 C39 C40 113.7(14) . . ?
C38 C39 C34 121.9(15) . . ?
C38 C39 C40 124.4(14) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(15) . . ?
C39 C34 Rh2 115.6(11) . . ?
C35 C34 Rh2 127.4(11) . . ?
C35 C34 C39 117.0(14) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(14) . . ?
C26 C25 H25 119.7 . . ?
N3 C29 C30 118.9(14) . . ?
N3 C29 C28 114.7(13) . . ?
C30 C29 C28 126.3(14) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(15) . . ?
C38 C37 H37 120.1 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(14) . . ?
C36 C35 H35 119.4 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.3(14) . . ?
C31 C32 H32 120.8 . . ?
C37 C36 C35 120.2(15) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(14) . . ?
C31 C30 H30 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(14) . . ?
C25 C24 H24 119.5 . . ?
C23 C28 C29 116.1(13) . . ?
C27 C28 C23 119.4(13) . . ?
C27 C28 C29 124.4(13) . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.3(15) . . ?
C44 C43 H43 120.8 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(14) . . ?
C26 C27 H27 119.3 . . ?
N4 C40 C39 115.4(13) . . ?
N4 C40 C41 118.6(15) . . ?
C41 C40 C39 125.9(14) . . ?
C42 C41 C40 121.3(15) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C39 C38 C37 119.8(14) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C12 C17 C18 115.6(13) . . ?
C12 C17 C16 121.1(14) . . ?
C16 C17 C18 123.3(13) . . ?
C6 C1 Rh1 112.6(11) . . ?
C2 C1 Rh1 127.4(12) . . ?
C2 C1 C6 120.0(15) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(15) . . ?
C14 C13 H13 119.1 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(15) . . ?
C27 C26 H26 120.4 . . ?
C17 C12 Rh1 113.7(10) . . ?
C13 C12 Rh1 129.5(11) . . ?
C13 C12 C17 116.8(13) . . ?
N2 C18 C17 113.5(12) . . ?
N2 C18 C19 119.2(14) . . ?
C19 C18 C17 127.1(14) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(14) . . ?
N2 C22 H22 119.6 . . ?
N2 C22 C21 120.7(16) . . ?
C21 C22 H22 119.6 . . ?
C1 C6 C7 116.5(13) . . ?
C5 C6 C1 119.9(15) . . ?
C5 C6 C7 123.5(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(15) . . ?
N1 C7 C6 113.8(12) . . ?
N1 C7 C8 119.7(14) . . ?
C8 C7 C6 126.4(14) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(14) . . ?
C15 C16 H16 120.3 . . ?
N4 C44 C43 122.6(15) . . ?
N4 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
N1 C11 H11 118.6 . . ?
N1 C11 C10 122.9(15) . . ?
C10 C11 H11 118.6 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.9(14) . . ?
C30 C31 H31 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(14) . . ?
C4 C5 H5 120.1 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(16) . . ?
C3 C2 H2 120.3 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.5(15) . . ?
C9 C10 H10 120.7 . . ?
C8 C9 C10 119.1(14) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(14) . . ?
C22 C21 H21 120.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(15) . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.9(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(14) . . ?
C3 C4 H4 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(15) . . ?
C20 C19 H19 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(15) . . ?
C4 C3 H3 119.4 . . ?
Cl3 Rh3 Cl4 85.20(14) . . ?
N6 Rh3 Cl3 92.0(4) . . ?
N6 Rh3 Cl4 93.2(3) . . ?
N5 Rh3 Cl3 91.1(4) . . ?
N5 Rh3 Cl4 90.9(4) . . ?
N5 Rh3 N6 175.0(5) . . ?
C56 Rh3 Cl3 173.3(4) . . ?
C56 Rh3 Cl4 94.8(4) . . ?
C56 Rh3 N6 81.2(5) . . ?
C56 Rh3 N5 95.7(5) . . ?
C56 Rh3 C45 87.7(6) . . ?
C45 Rh3 Cl3 93.2(4) . . ?
C45 Rh3 Cl4 172.5(4) . . ?
C45 Rh3 N6 94.1(5) . . ?
C45 Rh3 N5 81.8(6) . . ?
Cl3 Rh4 Cl4 85.55(14) . . ?
N8 Rh4 Cl3 92.6(4) . . ?
N8 Rh4 Cl4 91.1(4) . . ?
N7 Rh4 Cl3 92.4(4) . . ?
N7 Rh4 Cl4 94.0(3) . . ?
N7 Rh4 N8 173.1(5) . . ?
C67 Rh4 Cl3 174.0(5) . . ?
C67 Rh4 Cl4 94.0(4) . . ?
C67 Rh4 N8 93.4(6) . . ?
C67 Rh4 N7 81.6(6) . . ?
C67 Rh4 C78 89.6(6) . . ?
C78 Rh4 Cl3 91.5(4) . . ?
C78 Rh4 Cl4 172.6(4) . . ?
C78 Rh4 N8 82.2(6) . . ?
C78 Rh4 N7 93.0(5) . . ?
Rh4 Cl3 Rh3 95.09(13) . . ?
Rh4 Cl4 Rh3 94.12(13) . . ?
C62 N6 Rh3 113.1(9) . . ?
C66 N6 Rh3 125.6(10) . . ?
C66 N6 C62 121.3(13) . . ?
C55 N5 Rh3 127.2(10) . . ?
C55 N5 C51 118.5(12) . . ?
C51 N5 Rh3 114.4(10) . . ?
C88 N8 Rh4 124.7(10) . . ?
C88 N8 C84 121.6(13) . . ?
C84 N8 Rh4 113.7(10) . . ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.3(15) . . ?
C73 C74 H74 119.8 . . ?
C77 N7 Rh4 126.6(11) . . ?
C77 N7 C73 118.6(13) . . ?
C73 N7 Rh4 114.8(10) . . ?
C78 C83 C84 116.5(13) . . ?
C82 C83 C78 119.6(15) . . ?
C82 C83 C84 123.7(14) . . ?
C72 C67 Rh4 113.8(11) . . ?
C68 C67 Rh4 128.6(12) . . ?
C68 C67 C72 117.5(14) . . ?
C61 C56 Rh3 114.1(10) . . ?
C61 C56 C57 117.6(13) . . ?
C57 C56 Rh3 128.3(11) . . ?
C83 C78 Rh4 112.0(11) . . ?
C79 C78 Rh4 127.8(11) . . ?
C79 C78 C83 120.2(14) . . ?
N5 C55 H55 118.2 . . ?
N5 C55 C54 123.5(13) . . ?
C54 C55 H55 118.2 . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C81 C80 C79 121.3(15) . . ?
C65 C64 H64 120.5 . . ?
C65 C64 C63 119.0(14) . . ?
C63 C64 H64 120.5 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(14) . . ?
C47 C46 H46 119.8 . . ?
C46 C45 Rh3 128.0(11) . . ?
C46 C45 C50 118.1(14) . . ?
C50 C45 Rh3 113.9(10) . . ?
C56 C61 C60 121.0(14) . . ?
C56 C61 C62 116.2(13) . . ?
C60 C61 C62 122.6(14) . . ?
C67 C72 C73 115.6(13) . . ?
C71 C72 C67 120.5(15) . . ?
C71 C72 C73 123.8(14) . . ?
N8 C88 H88 119.5 . . ?
N8 C88 C87 121.0(15) . . ?
C87 C88 H88 119.5 . . ?
C78 C79 C80 118.3(14) . . ?
C78 C79 H79 120.9 . . ?
C80 C79 H79 120.9 . . ?
C45 C50 C51 115.2(12) . . ?
C49 C50 C45 120.3(14) . . ?
C49 C50 C51 124.4(13) . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(16) . . ?
C76 C75 H75 119.6 . . ?
N7 C77 H77 118.4 . . ?
N7 C77 C76 123.2(15) . . ?
C76 C77 H77 118.4 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(15) . . ?
C82 C81 H81 119.8 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.4(15) . . ?
C59 C58 H58 119.3 . . ?
C61 C60 H60 119.7 . . ?
C59 C60 C61 120.7(15) . . ?
C59 C60 H60 119.7 . . ?
C75 C76 C77 116.9(15) . . ?
C75 C76 H76 121.5 . . ?
C77 C76 H76 121.5 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(14) . . ?
C58 C57 H57 119.6 . . ?
C74 C73 C72 125.9(14) . . ?
N7 C73 C74 120.1(14) . . ?
N7 C73 C72 113.9(13) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.5(15) . . ?
C60 C59 H59 120.7 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(14) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.9(14) . . ?
C49 C48 H48 119.6 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C54 C53 C52 118.5(13) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 H69 118.6 . . ?
C70 C69 C68 122.7(16) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 C83 120.2(15) . . ?
C81 C82 H82 119.9 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(14) . . ?
C48 C49 H49 119.8 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(16) . . ?
C69 C68 H68 119.8 . . ?
C53 C52 H52 119.5 . . ?
C51 C52 C53 121.0(14) . . ?
C51 C52 H52 119.5 . . ?
N6 C62 C61 114.5(12) . . ?
N6 C62 C63 118.0(14) . . ?
C63 C62 C61 127.5(14) . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.5(14) . . ?
C66 C65 H65 120.7 . . ?
N8 C84 C83 114.9(13) . . ?
N8 C84 C85 117.9(14) . . ?
C85 C84 C83 127.2(14) . . ?
N5 C51 C50 113.6(12) . . ?
N5 C51 C52 119.9(13) . . ?
C52 C51 C50 126.4(12) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 C55 118.4(13) . . ?
C53 C54 H54 120.8 . . ?
C64 C63 C62 120.9(15) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
N6 C66 C65 122.2(15) . . ?
N6 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C69 C70 H70 121.2 . . ?
C69 C70 C71 117.7(15) . . ?
C71 C70 H70 121.2 . . ?
C72 C71 H71 119.5 . . ?
C70 C71 C72 121.0(16) . . ?
C70 C71 H71 119.5 . . ?
C88 C87 H87 120.9 . . ?
C86 C87 C88 118.1(16) . . ?
C86 C87 H87 120.9 . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.2(16) . . ?
C86 C85 H85 119.4 . . ?
C87 C86 H86 120.2 . . ?
C85 C86 C87 119.7(16) . . ?
C85 C86 H86 120.2 . . ?
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
Rh2 Cl1 2.522(4) . ?
Rh2 Cl2 2.545(4) . ?
Rh2 N4 2.053(12) . ?
Rh2 N3 2.053(12) . ?
Rh2 C23 1.980(15) . ?
Rh2 C34 1.964(15) . ?
Rh1 Cl1 2.531(4) . ?
Rh1 Cl2 2.541(4) . ?
Rh1 N1 2.038(12) . ?
Rh1 N2 2.047(12) . ?
Rh1 C1 1.991(16) . ?
Rh1 C12 1.962(14) . ?
N4 C40 1.355(18) . ?
N4 C44 1.322(19) . ?
N3 C33 1.348(17) . ?
N3 C29 1.363(19) . ?
N1 C7 1.361(18) . ?
N1 C11 1.346(18) . ?
N2 C18 1.341(19) . ?
N2 C22 1.352(18) . ?
C23 C24 1.39(2) . ?
C23 C28 1.42(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(19) . ?
C39 C34 1.41(2) . ?
C39 C40 1.47(2) . ?
C39 C38 1.37(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.37(2) . ?
C42 C41 1.35(2) . ?
C34 C35 1.39(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.38(2) . ?
C25 C26 1.39(2) . ?
C29 C30 1.40(2) . ?
C29 C28 1.44(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.37(2) . ?
C37 C38 1.39(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(19) . ?
C32 H32 0.9500 . ?
C32 C31 1.38(2) . ?
C36 H36 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C24 H24 0.9500 . ?
C28 C27 1.39(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.37(2) . ?
C40 C41 1.40(2) . ?
C41 H41 0.9500 . ?
C38 H38 0.9500 . ?
C17 C12 1.401(19) . ?
C17 C18 1.48(2) . ?
C17 C16 1.42(2) . ?
C1 C6 1.40(2) . ?
C1 C2 1.39(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(19) . ?
C13 C14 1.39(2) . ?
C26 H26 0.9500 . ?
C18 C19 1.394(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(2) . ?
C20 C19 1.36(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.38(2) . ?
C6 C7 1.47(2) . ?
C6 C5 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.38(2) . ?
C8 C9 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.34(2) . ?
C44 H44 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.37(2) . ?
C31 H31 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.39(2) . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
Rh3 Cl3 2.529(4) . ?
Rh3 Cl4 2.552(4) . ?
Rh3 N6 2.067(11) . ?
Rh3 N5 2.040(12) . ?
Rh3 C56 1.963(15) . ?
Rh3 C45 1.970(15) . ?
Rh4 Cl3 2.524(4) . ?
Rh4 Cl4 2.540(4) . ?
Rh4 N8 2.055(12) . ?
Rh4 N7 2.041(12) . ?
Rh4 C67 1.980(15) . ?
Rh4 C78 1.988(15) . ?
N6 C62 1.362(19) . ?
N6 C66 1.312(18) . ?
N5 C55 1.339(17) . ?
N5 C51 1.368(17) . ?
N8 C88 1.335(19) . ?
N8 C84 1.343(18) . ?
C74 H74 0.9500 . ?
C74 C75 1.35(2) . ?
C74 C73 1.38(2) . ?
N7 C77 1.345(18) . ?
N7 C73 1.354(19) . ?
C83 C78 1.42(2) . ?
C83 C82 1.39(2) . ?
C83 C84 1.46(2) . ?
C67 C72 1.41(2) . ?
C67 C68 1.38(2) . ?
C56 C61 1.40(2) . ?
C56 C57 1.404(19) . ?
C78 C79 1.38(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.374(19) . ?
C80 H80 0.9500 . ?
C80 C79 1.41(2) . ?
C80 C81 1.38(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.36(2) . ?
C64 C63 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.389(19) . ?
C46 C47 1.39(2) . ?
C45 C50 1.42(2) . ?
C61 C60 1.40(2) . ?
C61 C62 1.44(2) . ?
C72 C73 1.47(2) . ?
C72 C71 1.38(2) . ?
C88 H88 0.9500 . ?
C88 C87 1.40(2) . ?
C79 H79 0.9500 . ?
C50 C49 1.380(19) . ?
C50 C51 1.47(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.37(2) . ?
C77 H77 0.9500 . ?
C77 C76 1.38(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.37(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.38(2) . ?
C58 C59 1.40(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.38(2) . ?
C76 H76 0.9500 . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.35(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.39(2) . ?
C53 C54 1.37(2) . ?
C69 H69 0.9500 . ?
C69 C68 1.37(2) . ?
C69 C70 1.37(2) . ?
C82 H82 0.9500 . ?
C49 H49 0.9500 . ?
C68 H68 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.370(19) . ?
C62 C63 1.39(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(19) . ?
C84 C85 1.40(2) . ?
C54 H54 0.9500 . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.38(2) . ?
C71 H71 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.35(2) . ?
C86 H86 0.9500 . ?
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
Rh2 N4 C40 C39 -5.6(17) . . . . ?
Rh2 N4 C40 C41 177.5(11) . . . . ?
Rh2 N4 C44 C43 -179.5(11) . . . . ?
Rh2 N3 C33 C32 -179.6(10) . . . . ?
Rh2 N3 C29 C30 176.1(11) . . . . ?
Rh2 N3 C29 C28 -6.3(16) . . . . ?
Rh2 C23 C24 C25 -179.5(11) . . . . ?
Rh2 C23 C28 C29 1.2(17) . . . . ?
Rh2 C23 C28 C27 178.7(12) . . . . ?
Rh2 C34 C35 C36 -179.6(11) . . . . ?
Rh1 N1 C7 C6 -5.1(15) . . . . ?
Rh1 N1 C7 C8 178.7(11) . . . . ?
Rh1 N1 C11 C10 -179.9(11) . . . . ?
Rh1 N2 C18 C17 -10.8(15) . . . . ?
Rh1 N2 C18 C19 173.2(11) . . . . ?
Rh1 N2 C22 C21 -175.9(11) . . . . ?
Rh1 C1 C6 C7 6.6(16) . . . . ?
Rh1 C1 C6 C5 -177.1(11) . . . . ?
Rh1 C1 C2 C3 178.5(11) . . . . ?
N4 C40 C41 C42 2(2) . . . . ?
N3 C33 C32 C31 3(2) . . . . ?
N3 C29 C30 C31 4(2) . . . . ?
N3 C29 C28 C23 3(2) . . . . ?
N3 C29 C28 C27 -173.8(15) . . . . ?
N1 C11 C10 C9 -1(2) . . . . ?
N2 C18 C19 C20 2(2) . . . . ?
N2 C22 C21 C20 4(2) . . . . ?
C23 C28 C27 C26 0(2) . . . . ?
C33 N3 C29 C30 -5(2) . . . . ?
C33 N3 C29 C28 172.2(13) . . . . ?
C33 C32 C31 C30 -5(2) . . . . ?
C39 C34 C35 C36 -2(2) . . . . ?
C39 C40 C41 C42 -174.1(16) . . . . ?
C42 C43 C44 N4 1(2) . . . . ?
C34 C39 C40 N4 1.6(19) . . . . ?
C34 C39 C40 C41 178.2(15) . . . . ?
C34 C39 C38 C37 -2(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C29 N3 C33 C32 2(2) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C29 C28 C27 C26 177.1(15) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C30 C29 C28 C23 -179.1(15) . . . . ?
C30 C29 C28 C27 4(3) . . . . ?
C24 C23 C28 C29 -177.4(13) . . . . ?
C24 C23 C28 C27 0(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
C28 C29 C30 C31 -173.8(15) . . . . ?
C28 C27 C26 C25 1(3) . . . . ?
C43 C42 C41 C40 1(3) . . . . ?
C40 N4 C44 C43 2(2) . . . . ?
C40 C39 C34 Rh2 3.5(17) . . . . ?
C40 C39 C34 C35 -174.3(13) . . . . ?
C40 C39 C38 C37 175.2(14) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C38 C39 C34 Rh2 -179.3(12) . . . . ?
C38 C39 C34 C35 3(2) . . . . ?
C38 C39 C40 N4 -175.6(15) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C38 C37 C36 C35 1(2) . . . . ?
C17 C18 C19 C20 -173.3(15) . . . . ?
C17 C16 C15 C14 2(2) . . . . ?
C1 C6 C7 N1 -0.9(19) . . . . ?
C1 C6 C7 C8 175.0(14) . . . . ?
C1 C6 C5 C4 -1(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C26 C25 C24 C23 2(2) . . . . ?
C12 C17 C18 N2 5.0(18) . . . . ?
C12 C17 C18 C19 -179.5(14) . . . . ?
C12 C17 C16 C15 -4(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C18 N2 C22 C21 2(2) . . . . ?
C18 C17 C12 Rh1 3.6(16) . . . . ?
C18 C17 C12 C13 -174.3(12) . . . . ?
C18 C17 C16 C15 174.8(14) . . . . ?
C22 N2 C18 C17 171.2(13) . . . . ?
C22 N2 C18 C19 -5(2) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C7 N1 C11 C10 2(2) . . . . ?
C7 C6 C5 C4 174.8(14) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C16 C17 C12 Rh1 -177.2(11) . . . . ?
C16 C17 C12 C13 5(2) . . . . ?
C16 C17 C18 N2 -174.2(14) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C44 N4 C40 C39 173.5(13) . . . . ?
C44 N4 C40 C41 -3(2) . . . . ?
C11 N1 C7 C6 173.1(12) . . . . ?
C11 N1 C7 C8 -3(2) . . . . ?
C11 C10 C9 C8 0(2) . . . . ?
C5 C6 C7 N1 -177.2(13) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C2 C1 C6 C7 -173.5(14) . . . . ?
C2 C1 C6 C5 3(2) . . . . ?
C9 C8 C7 N1 3(2) . . . . ?
C9 C8 C7 C6 -173.0(15) . . . . ?
C21 C20 C19 C18 4(3) . . . . ?
C14 C13 C12 Rh1 179.4(11) . . . . ?
C14 C13 C12 C17 -3(2) . . . . ?
C19 C20 C21 C22 -6(3) . . . . ?
Rh3 N6 C62 C61 -6.4(15) . . . . ?
Rh3 N6 C62 C63 176.1(11) . . . . ?
Rh3 N6 C66 C65 -178.6(10) . . . . ?
Rh3 N5 C55 C54 -175.1(11) . . . . ?
Rh3 N5 C51 C50 -9.4(15) . . . . ?
Rh3 N5 C51 C52 173.2(11) . . . . ?
Rh3 C56 C61 C60 -178.6(11) . . . . ?
Rh3 C56 C61 C62 6.9(16) . . . . ?
Rh3 C56 C57 C58 177.1(11) . . . . ?
Rh3 C45 C50 C49 -177.3(11) . . . . ?
Rh3 C45 C50 C51 5.5(16) . . . . ?
Rh4 N8 C88 C87 -178.0(11) . . . . ?
Rh4 N8 C84 C83 -6.9(15) . . . . ?
Rh4 N8 C84 C85 174.4(11) . . . . ?
Rh4 N7 C77 C76 178.2(11) . . . . ?
Rh4 N7 C73 C74 -179.8(11) . . . . ?
Rh4 N7 C73 C72 -3.3(15) . . . . ?
Rh4 C67 C72 C73 4.0(17) . . . . ?
Rh4 C67 C72 C71 -179.1(12) . . . . ?
Rh4 C67 C68 C69 178.1(12) . . . . ?
Rh4 C78 C79 C80 -179.5(10) . . . . ?
N6 C62 C63 C64 3(2) . . . . ?
N5 C55 C54 C53 0(2) . . . . ?
N8 C88 C87 C86 2(2) . . . . ?
N8 C84 C85 C86 5(2) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
N7 C77 C76 C75 1(2) . . . . ?
C83 C78 C79 C80 0(2) . . . . ?
C83 C84 C85 C86 -173.3(15) . . . . ?
C67 C72 C73 C74 175.9(15) . . . . ?
C67 C72 C73 N7 -0.4(19) . . . . ?
C67 C72 C71 C70 0(2) . . . . ?
C56 C61 C60 C59 0(2) . . . . ?
C56 C61 C62 N6 -0.1(18) . . . . ?
C56 C61 C62 C63 177.1(14) . . . . ?
C78 C83 C82 C81 -2(2) . . . . ?
C78 C83 C84 N8 1.3(19) . . . . ?
C78 C83 C84 C85 179.8(14) . . . . ?
C55 N5 C51 C50 172.3(12) . . . . ?
C55 N5 C51 C52 -5(2) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C64 C65 C66 N6 2(2) . . . . ?
C46 C45 C50 C49 3(2) . . . . ?
C46 C45 C50 C51 -174.0(13) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C45 C50 C49 C48 0(2) . . . . ?
C45 C50 C51 N5 2.7(18) . . . . ?
C45 C50 C51 C52 179.8(14) . . . . ?
C61 C56 C57 C58 -3(2) . . . . ?
C61 C60 C59 C58 0(2) . . . . ?
C61 C62 C63 C64 -174.1(14) . . . . ?
C72 C67 C68 C69 -4(2) . . . . ?
C88 N8 C84 C83 171.0(13) . . . . ?
C88 N8 C84 C85 -8(2) . . . . ?
C88 C87 C86 C85 -4(3) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
C75 C74 C73 N7 2(2) . . . . ?
C75 C74 C73 C72 -174.5(16) . . . . ?
C77 N7 C73 C74 -1(2) . . . . ?
C77 N7 C73 C72 175.5(13) . . . . ?
C81 C80 C79 C78 -1(2) . . . . ?
C60 C61 C62 N6 -174.4(13) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C57 C56 C61 C60 2(2) . . . . ?
C57 C56 C61 C62 -172.7(12) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C73 N7 C77 C76 0(2) . . . . ?
C73 C72 C71 C70 176.4(15) . . . . ?
C59 C58 C57 C56 3(2) . . . . ?
C47 C46 C45 Rh3 176.6(12) . . . . ?
C47 C46 C45 C50 -4(2) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C53 C52 C51 N5 4(2) . . . . ?
C53 C52 C51 C50 -172.9(14) . . . . ?
C69 C70 C71 C72 -1(2) . . . . ?
C82 C83 C78 Rh4 -179.2(11) . . . . ?
C82 C83 C78 C79 1(2) . . . . ?
C82 C83 C84 N8 -174.1(14) . . . . ?
C82 C83 C84 C85 4(2) . . . . ?
C49 C50 C51 N5 -174.3(14) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C68 C67 C72 C73 -174.0(13) . . . . ?
C68 C67 C72 C71 3(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C62 N6 C66 C65 1(2) . . . . ?
C62 C61 C60 C59 174.0(14) . . . . ?
C65 C64 C63 C62 0(2) . . . . ?
C84 N8 C88 C87 4(2) . . . . ?
C84 C83 C78 Rh4 5.1(16) . . . . ?
C84 C83 C78 C79 -174.2(13) . . . . ?
C84 C83 C82 C81 173.6(14) . . . . ?
C84 C85 C86 C87 1(3) . . . . ?
C51 N5 C55 C54 3(2) . . . . ?
C51 C50 C49 C48 176.8(14) . . . . ?
C54 C53 C52 C51 -1(2) . . . . ?
C63 C64 C65 C66 -2(2) . . . . ?
C66 N6 C62 C61 174.2(13) . . . . ?
C66 N6 C62 C63 -3(2) . . . . ?
C70 C69 C68 C67 3(3) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C71 C72 C73 N7 -177.2(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44(8)
2 0.56(8)
