#------------------------------------------------------------------------------
#$Date: 2021-11-17 01:02:15 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129262.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_7129262
loop_
_publ_author_name
'Xue, Songlin'
'Liu, Ningchao'
'Mei, Peifeng'
'Kuzuhara, Daiki'
'Zhou, Mingbo'
'Pan, Jianming'
'Yamada, Hiroko'
'Qiu, Fengxian'
_publ_section_title
;
 Porphyrin(2.1.2.1) as a novel binucleating ligand: synthesis and
 molecular structures of mono- and di-rhodium(i) complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05641G
_journal_year                    2021
_chemical_formula_moiety         'C46 H26 N4 O4 Rh2'
_chemical_formula_sum            'C46 H26 N4 O4 Rh2'
_chemical_formula_weight         904.53
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.341(2)
_cell_angle_beta                 104.620(2)
_cell_angle_gamma                98.347(2)
_cell_formula_units_Z            6
_cell_length_a                   13.6924(12)
_cell_length_b                   18.0240(17)
_cell_length_c                   26.204(2)
_cell_measurement_reflns_used    8874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.716
_cell_measurement_theta_min      2.325
_cell_volume                     6185.1(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.130
_diffrn_reflns_theta_min         1.555
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0963 before and 0.0394 after correction. The Ratio of minimum to maximum transmission is 0.8521. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         30021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0495
_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)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16332
_reflns_number_total             30021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05641g2.cif
_cod_data_source_block           mo_2106021996_0m
_cod_original_cell_volume        6185.2(10)
_cod_database_code               7129262
_shelx_shelxl_version_number     2016/6
_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   0.992
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C51(H51), C52(H52), C59(H59), C60(H60), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C73(H73),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C81(H81), C82(H82), C83(H83),
  C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C97(H97),
 C98(H98), C105(H105), C106(H106), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C119(H119), C120(H120),
 C121(H121), C122(H122), C123(H123), C124(H124), C127(H127), C128(H128),
 C129(H129), C130(H130), C132(H132), C133(H133), C134(H134), C135(H135),
 C136(H136)
;
_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
Rh1 Rh 0.89369(3) 0.18918(2) 0.56496(2) 0.03992(9) Uani 1 1 d . . . . .
Rh2 Rh 0.64754(3) 0.17050(2) 0.54431(2) 0.04490(10) Uani 1 1 d . . . . .
O1 O 0.6907(3) 0.2054(2) 0.66027(15) 0.0879(13) Uani 1 1 d . . . . .
O2 O 0.6749(4) 0.0212(3) 0.59023(17) 0.1005(15) Uani 1 1 d . . . . .
O3 O 0.9413(3) 0.2224(2) 0.68091(14) 0.0842(13) Uani 1 1 d . . . . .
O4 O 0.9419(5) 0.0407(3) 0.60474(18) 0.124(2) Uani 1 1 d . . . . .
N1 N 0.8886(2) 0.29877(18) 0.54089(12) 0.0329(8) Uani 1 1 d . . . . .
N2 N 0.8856(3) 0.15932(18) 0.48714(13) 0.0380(8) Uani 1 1 d . . . . .
N3 N 0.6079(3) 0.13459(19) 0.46570(14) 0.0421(9) Uani 1 1 d . . . . .
N4 N 0.6156(3) 0.2762(2) 0.51940(13) 0.0405(8) Uani 1 1 d . . . . .
C1 C 0.9394(3) 0.3265(2) 0.50310(14) 0.0324(9) Uani 1 1 d . . . . .
C2 C 0.9712(3) 0.2831(2) 0.46774(15) 0.0327(9) Uani 1 1 d . . . . .
C3 C 0.9442(3) 0.2052(2) 0.45916(16) 0.0362(9) Uani 1 1 d . . . . .
C4 C 0.8598(3) 0.0922(2) 0.46073(17) 0.0422(10) Uani 1 1 d . . . . .
C5 C 0.9002(4) 0.0930(2) 0.41688(19) 0.0537(13) Uani 1 1 d . . . . .
H5 H 0.892417 0.053090 0.392843 0.064 Uiso 1 1 calc R . . . .
C6 C 0.9534(3) 0.1631(2) 0.41550(17) 0.0461(11) Uani 1 1 d . . . . .
H6 H 0.988683 0.179738 0.390671 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7979(4) 0.0252(2) 0.47576(17) 0.0448(11) Uani 1 1 d . . . . .
C8 C 0.6922(4) 0.0175(2) 0.46771(18) 0.0471(11) Uani 1 1 d . . . . .
C9 C 0.6293(3) 0.0739(2) 0.44248(18) 0.0449(11) Uani 1 1 d . . . . .
C10 C 0.5371(3) 0.2857(3) 0.47428(17) 0.0441(11) Uani 1 1 d . . . . .
C11 C 0.5012(3) 0.2332(3) 0.43192(17) 0.0439(11) Uani 1 1 d . . . . .
C12 C 0.5362(3) 0.1654(2) 0.42667(17) 0.0434(11) Uani 1 1 d . . . . .
C13 C 0.5164(4) 0.1217(3) 0.37876(19) 0.0573(13) Uani 1 1 d . . . . .
H13 H 0.472226 0.129931 0.346683 0.069 Uiso 1 1 calc R . . . .
C14 C 0.5744(4) 0.0653(3) 0.38882(19) 0.0604(14) Uani 1 1 d . . . . .
H14 H 0.577319 0.028066 0.364747 0.072 Uiso 1 1 calc R . . . .
C15 C 0.4187(4) 0.2516(3) 0.38602(18) 0.0509(12) Uani 1 1 d . . . . .
C16 C 0.4340(4) 0.3121(3) 0.3559(2) 0.0636(14) Uani 1 1 d . . . . .
H16 H 0.496153 0.343945 0.364701 0.076 Uiso 1 1 calc R . . . .
C17 C 0.3587(5) 0.3263(4) 0.3127(2) 0.0824(19) Uani 1 1 d . . . . .
H17 H 0.370698 0.367069 0.292297 0.099 Uiso 1 1 calc R . . . .
C18 C 0.2669(6) 0.2810(5) 0.2999(3) 0.100(2) Uani 1 1 d . . . . .
H18 H 0.216516 0.290559 0.270544 0.120 Uiso 1 1 calc R . . . .
C19 C 0.2483(5) 0.2216(5) 0.3296(3) 0.100(2) Uani 1 1 d . . . . .
H19 H 0.184559 0.191820 0.321244 0.119 Uiso 1 1 calc R . . . .
C20 C 0.3249(4) 0.2051(3) 0.3728(2) 0.0734(16) Uani 1 1 d . . . . .
H20 H 0.313094 0.163504 0.392387 0.088 Uiso 1 1 calc R . . . .
C21 C 0.5103(4) 0.3574(3) 0.47773(18) 0.0518(12) Uani 1 1 d . . . . .
H21 H 0.460226 0.377495 0.453287 0.062 Uiso 1 1 calc R . . . .
C22 C 0.5711(4) 0.3924(3) 0.52341(19) 0.0530(12) Uani 1 1 d . . . . .
H22 H 0.570069 0.440717 0.535703 0.064 Uiso 1 1 calc R . . . .
C23 C 0.6351(3) 0.3426(2) 0.54839(16) 0.0413(10) Uani 1 1 d . . . . .
C24 C 0.7110(3) 0.3584(3) 0.60039(17) 0.0447(11) Uani 1 1 d . . . . .
C25 C 0.8156(3) 0.3610(2) 0.60775(15) 0.0368(10) Uani 1 1 d . . . . .
C26 C 0.8631(3) 0.3587(2) 0.56268(15) 0.0338(9) Uani 1 1 d . . . . .
C27 C 0.8943(3) 0.4247(2) 0.53967(16) 0.0426(10) Uani 1 1 d . . . . .
H27 H 0.883506 0.472723 0.547515 0.051 Uiso 1 1 calc R . . . .
C28 C 0.9440(3) 0.4051(2) 0.50316(15) 0.0391(10) Uani 1 1 d . . . . .
H28 H 0.974855 0.437685 0.482449 0.047 Uiso 1 1 calc R . . . .
C29 C 0.8800(4) 0.3810(3) 0.65751(17) 0.0527(12) Uani 1 1 d . . . . .
H29 H 0.950215 0.383621 0.662612 0.063 Uiso 1 1 calc R . . . .
C30 C 0.8416(4) 0.3968(3) 0.69936(18) 0.0643(15) Uani 1 1 d . . . . .
H30 H 0.885546 0.408367 0.732721 0.077 Uiso 1 1 calc R . . . .
C31 C 0.7385(4) 0.3957(3) 0.69188(19) 0.0688(16) Uani 1 1 d . . . . .
H31 H 0.712399 0.407194 0.719960 0.083 Uiso 1 1 calc R . . . .
C32 C 0.6739(4) 0.3773(3) 0.64245(19) 0.0611(14) Uani 1 1 d . . . . .
H32 H 0.604183 0.377698 0.637268 0.073 Uiso 1 1 calc R . . . .
C33 C 0.6730(4) 0.1975(3) 0.6157(2) 0.0558(13) Uani 1 1 d . . . . .
C34 C 0.6650(4) 0.0757(3) 0.5698(2) 0.0614(14) Uani 1 1 d . . . . .
C35 C 0.6391(4) -0.0520(3) 0.4765(2) 0.0630(14) Uani 1 1 d . . . . .
H35 H 0.568376 -0.058077 0.470168 0.076 Uiso 1 1 calc R . . . .
C36 C 0.6894(5) -0.1109(3) 0.4941(2) 0.0684(15) Uani 1 1 d . . . . .
H36 H 0.652798 -0.155993 0.500396 0.082 Uiso 1 1 calc R . . . .
C37 C 0.7918(5) -0.1042(3) 0.5023(2) 0.0706(16) Uani 1 1 d . . . . .
H37 H 0.825807 -0.144296 0.514423 0.085 Uiso 1 1 calc R . . . .
C38 C 0.8457(4) -0.0369(3) 0.4925(2) 0.0612(14) Uani 1 1 d . . . . .
H38 H 0.915961 -0.032943 0.497209 0.073 Uiso 1 1 calc R . . . .
C39 C 1.0356(3) 0.3235(2) 0.43475(15) 0.0355(10) Uani 1 1 d . . . . .
C40 C 0.9952(4) 0.3693(3) 0.39539(17) 0.0492(12) Uani 1 1 d . . . . .
H40 H 0.926181 0.373638 0.388012 0.059 Uiso 1 1 calc R . . . .
C41 C 1.0564(4) 0.4089(3) 0.36664(19) 0.0601(14) Uani 1 1 d . . . . .
H41 H 1.028325 0.439538 0.340159 0.072 Uiso 1 1 calc R . . . .
C42 C 1.1568(5) 0.4030(3) 0.3772(2) 0.0683(16) Uani 1 1 d . . . . .
H42 H 1.197714 0.429948 0.358057 0.082 Uiso 1 1 calc R . . . .
C43 C 1.1986(4) 0.3577(3) 0.4158(2) 0.0723(17) Uani 1 1 d . . . . .
H43 H 1.267725 0.353851 0.422839 0.087 Uiso 1 1 calc R . . . .
C44 C 1.1369(4) 0.3170(3) 0.4448(2) 0.0561(13) Uani 1 1 d . . . . .
H44 H 1.164998 0.285688 0.470836 0.067 Uiso 1 1 calc R . . . .
C45 C 0.9206(4) 0.2146(3) 0.63651(19) 0.0517(12) Uani 1 1 d . . . . .
C46 C 0.9199(5) 0.0950(3) 0.5874(2) 0.0695(16) Uani 1 1 d . . . . .
Rh3 Rh 0.77489(3) 0.78048(2) 0.30391(2) 0.04286(10) Uani 1 1 d . . . . .
Rh4 Rh 0.53296(3) 0.73553(2) 0.28978(2) 0.04332(9) Uani 1 1 d . . . . .
O5 O 0.5894(3) 0.7209(2) 0.40640(14) 0.0755(11) Uani 1 1 d . . . . .
O6 O 0.5228(4) 0.8859(2) 0.33370(16) 0.1030(16) Uani 1 1 d . . . . .
O7 O 0.8385(3) 0.7597(2) 0.41976(13) 0.0727(11) Uani 1 1 d . . . . .
O8 O 0.7744(4) 0.9326(2) 0.34798(16) 0.1122(17) Uani 1 1 d . . . . .
N5 N 0.7947(3) 0.67506(19) 0.28011(12) 0.0389(8) Uani 1 1 d . . . . .
N6 N 0.7509(3) 0.80677(19) 0.22460(13) 0.0468(9) Uani 1 1 d . . . . .
N7 N 0.4794(3) 0.7567(2) 0.21015(14) 0.0478(9) Uani 1 1 d . . . . .
N8 N 0.5198(3) 0.6232(2) 0.26623(13) 0.0397(8) Uani 1 1 d . . . . .
C47 C 0.8477(3) 0.6655(3) 0.24138(16) 0.0421(10) Uani 1 1 d . . . . .
C48 C 0.8580(3) 0.7181(3) 0.20291(16) 0.0446(11) Uani 1 1 d . . . . .
C49 C 0.8101(4) 0.7811(3) 0.19365(17) 0.0492(12) Uani 1 1 d . . . . .
C50 C 0.7075(4) 0.8624(3) 0.19846(19) 0.0576(13) Uani 1 1 d . . . . .
C51 C 0.7365(5) 0.8734(3) 0.15070(19) 0.0702(16) Uani 1 1 d . . . . .
H51 H 0.714940 0.907854 0.125652 0.084 Uiso 1 1 calc R . . . .
C52 C 0.8011(4) 0.8246(3) 0.14814(18) 0.0609(14) Uani 1 1 d . . . . .
H52 H 0.833828 0.820175 0.121438 0.073 Uiso 1 1 calc R . . . .
C53 C 0.6456(5) 0.9124(3) 0.21778(19) 0.0620(15) Uani 1 1 d . . . . .
C54 C 0.5410(5) 0.8962(3) 0.21173(19) 0.0652(16) Uani 1 1 d . . . . .
C55 C 0.4774(4) 0.8254(3) 0.18873(19) 0.0598(14) Uani 1 1 d . . . . .
C56 C 0.4475(3) 0.5889(3) 0.22131(17) 0.0440(11) Uani 1 1 d . . . . .
C57 C 0.3922(3) 0.6280(3) 0.18030(17) 0.0460(11) Uani 1 1 d . . . . .
C58 C 0.4062(3) 0.7053(3) 0.17517(18) 0.0495(12) Uani 1 1 d . . . . .
C59 C 0.3566(4) 0.7455(4) 0.1321(2) 0.0722(16) Uani 1 1 d . . . . .
H59 H 0.302926 0.725418 0.103866 0.087 Uiso 1 1 calc R . . . .
C60 C 0.4015(5) 0.8186(3) 0.1397(2) 0.0774(18) Uani 1 1 d . . . . .
H60 H 0.385676 0.857029 0.116959 0.093 Uiso 1 1 calc R . . . .
C61 C 0.3151(4) 0.5810(3) 0.13690(19) 0.0560(13) Uani 1 1 d . . . . .
C62 C 0.3216(4) 0.5842(3) 0.0850(2) 0.0666(15) Uani 1 1 d . . . . .
H62 H 0.374289 0.616541 0.076746 0.080 Uiso 1 1 calc R . . . .
C63 C 0.2506(5) 0.5399(4) 0.0454(2) 0.0826(19) Uani 1 1 d . . . . .
H63 H 0.254812 0.543831 0.010599 0.099 Uiso 1 1 calc R . . . .
C64 C 0.1751(5) 0.4910(5) 0.0567(3) 0.116(3) Uani 1 1 d . . . . .
H64 H 0.126019 0.463349 0.029519 0.140 Uiso 1 1 calc R . . . .
C65 C 0.1704(5) 0.4818(5) 0.1085(3) 0.117(3) Uani 1 1 d . . . . .
H65 H 0.121938 0.445189 0.116594 0.140 Uiso 1 1 calc R . . . .
C66 C 0.2391(4) 0.5280(4) 0.1482(3) 0.086(2) Uani 1 1 d . . . . .
H66 H 0.234394 0.523673 0.182929 0.104 Uiso 1 1 calc R . . . .
C67 C 0.4493(4) 0.5111(3) 0.22212(19) 0.0545(12) Uani 1 1 d . . . . .
H67 H 0.408898 0.475367 0.196914 0.065 Uiso 1 1 calc R . . . .
C68 C 0.5205(4) 0.4973(3) 0.26621(19) 0.0541(12) Uani 1 1 d . . . . .
H68 H 0.538095 0.450740 0.276609 0.065 Uiso 1 1 calc R . . . .
C69 C 0.5623(3) 0.5670(2) 0.29298(16) 0.0409(10) Uani 1 1 d . . . . .
C70 C 0.6392(4) 0.5743(2) 0.34458(16) 0.0411(10) Uani 1 1 d . . . . .
C71 C 0.7442(3) 0.5933(2) 0.34964(16) 0.0408(10) Uani 1 1 d . . . . .
C72 C 0.7886(3) 0.6089(2) 0.30406(15) 0.0396(10) Uani 1 1 d . . . . .
C73 C 0.8349(4) 0.5568(3) 0.28128(17) 0.0478(11) Uani 1 1 d . . . . .
H73 H 0.839207 0.507508 0.290688 0.057 Uiso 1 1 calc R . . . .
C74 C 0.8723(3) 0.5927(3) 0.24278(17) 0.0477(11) Uani 1 1 d . . . . .
H74 H 0.907528 0.572426 0.221429 0.057 Uiso 1 1 calc R . . . .
C75 C 0.8120(4) 0.5879(3) 0.39891(17) 0.0514(12) Uani 1 1 d . . . . .
H75 H 0.881934 0.599081 0.402516 0.062 Uiso 1 1 calc R . . . .
C76 C 0.7766(5) 0.5662(3) 0.44214(18) 0.0575(13) Uani 1 1 d . . . . .
H76 H 0.822582 0.563980 0.474756 0.069 Uiso 1 1 calc R . . . .
C77 C 0.6748(5) 0.5480(3) 0.43734(18) 0.0591(14) Uani 1 1 d . . . . .
H77 H 0.651170 0.533561 0.466621 0.071 Uiso 1 1 calc R . . . .
C78 C 0.6062(4) 0.5510(3) 0.38854(18) 0.0546(13) Uani 1 1 d . . . . .
H78 H 0.536686 0.537140 0.385304 0.065 Uiso 1 1 calc R . . . .
C79 C 0.5700(4) 0.7210(3) 0.3621(2) 0.0495(12) Uani 1 1 d . . . . .
C80 C 0.5279(4) 0.8316(3) 0.31345(19) 0.0628(14) Uani 1 1 d . . . . .
C81 C 0.4878(6) 0.9524(3) 0.2233(2) 0.092(2) Uani 1 1 d . . . . .
H81 H 0.417280 0.941964 0.217850 0.110 Uiso 1 1 calc R . . . .
C82 C 0.5383(8) 1.0228(4) 0.2425(3) 0.108(3) Uani 1 1 d . . . . .
H82 H 0.502888 1.059524 0.250755 0.130 Uiso 1 1 calc R . . . .
C83 C 0.6413(8) 1.0372(4) 0.2492(3) 0.107(3) Uani 1 1 d . . . . .
H83 H 0.675967 1.084267 0.262767 0.129 Uiso 1 1 calc R . . . .
C84 C 0.6963(6) 0.9841(3) 0.2364(2) 0.089(2) Uani 1 1 d . . . . .
H84 H 0.766174 0.996197 0.240227 0.107 Uiso 1 1 calc R . . . .
C85 C 0.9236(4) 0.7007(3) 0.16714(18) 0.0547(13) Uani 1 1 d . . . . .
C86 C 0.8800(4) 0.6747(3) 0.11516(19) 0.0650(15) Uani 1 1 d . . . . .
H86 H 0.809558 0.668878 0.101562 0.078 Uiso 1 1 calc R . . . .
C87 C 0.9421(6) 0.6574(4) 0.0835(2) 0.087(2) Uani 1 1 d . . . . .
H87 H 0.913199 0.641550 0.048412 0.104 Uiso 1 1 calc R . . . .
C88 C 1.0447(7) 0.6636(5) 0.1036(3) 0.106(3) Uani 1 1 d . . . . .
H88 H 1.085045 0.650021 0.082422 0.128 Uiso 1 1 calc R . . . .
C89 C 1.0902(6) 0.6897(5) 0.1550(3) 0.120(3) Uani 1 1 d . . . . .
H89 H 1.160639 0.695327 0.168478 0.143 Uiso 1 1 calc R . . . .
C90 C 1.0270(5) 0.7075(4) 0.1862(2) 0.090(2) Uani 1 1 d . . . . .
H90 H 1.056331 0.724456 0.221094 0.108 Uiso 1 1 calc R . . . .
C91 C 0.8134(4) 0.7630(3) 0.37524(18) 0.0497(12) Uani 1 1 d . . . . .
C92 C 0.7720(5) 0.8757(3) 0.3278(2) 0.0690(16) Uani 1 1 d . . . . .
Rh5 Rh 0.63265(3) 0.25999(2) 0.04239(2) 0.05554(12) Uani 1 1 d . . . . .
Rh6 Rh 0.68404(4) 0.14679(2) 0.13453(2) 0.05995(12) Uani 1 1 d . . . . .
O9 O 0.5497(5) 0.0093(3) 0.0818(3) 0.177(3) Uani 1 1 d . . . . .
O10 O 0.8261(5) 0.0652(3) 0.0958(3) 0.149(2) Uani 1 1 d . . . . .
O11 O 0.7652(4) 0.1869(3) -0.01014(19) 0.123(2) Uani 1 1 d . . . . .
O12 O 0.4884(4) 0.1437(3) -0.0305(2) 0.148(2) Uani 1 1 d . . . . .
N9 N 0.5237(3) 0.3069(2) 0.06957(13) 0.0489(10) Uani 1 1 d . . . . .
N10 N 0.7416(3) 0.3482(2) 0.08236(14) 0.0498(10) Uani 1 1 d . . . . .
N11 N 0.7944(3) 0.2292(2) 0.18006(14) 0.0546(10) Uani 1 1 d . . . . .
N12 N 0.5768(3) 0.1881(2) 0.16683(14) 0.0490(10) Uani 1 1 d . . . . .
C93 C 0.5310(4) 0.3837(3) 0.08038(17) 0.0491(12) Uani 1 1 d . . . . .
C94 C 0.6198(4) 0.4350(3) 0.08893(16) 0.0451(11) Uani 1 1 d . . . . .
C95 C 0.7164(4) 0.4183(3) 0.09221(18) 0.0524(12) Uani 1 1 d . . . . .
C96 C 0.8448(4) 0.3562(3) 0.0925(2) 0.0628(14) Uani 1 1 d . . . . .
C97 C 0.8867(5) 0.4311(4) 0.1082(3) 0.088(2) Uani 1 1 d . . . . .
H97 H 0.955791 0.450857 0.117324 0.106 Uiso 1 1 calc R . . . .
C98 C 0.8083(4) 0.4696(3) 0.1078(2) 0.0687(15) Uani 1 1 d . . . . .
H98 H 0.813977 0.520444 0.116347 0.082 Uiso 1 1 calc R . . . .
C99 C 0.9073(4) 0.2983(4) 0.0889(2) 0.0699(16) Uani 1 1 d . . . . .
C100 C 0.9313(5) 0.2481(4) 0.1296(2) 0.0748(17) Uani 1 1 d . . . . .
C101 C 0.8915(5) 0.2529(3) 0.1773(2) 0.0666(15) Uani 1 1 d . . . . .
C102 C 0.6027(4) 0.2208(2) 0.21783(17) 0.0473(11) Uani 1 1 d . . . . .
C103 C 0.7008(4) 0.2470(2) 0.24758(16) 0.0445(11) Uani 1 1 d . . . . .
C104 C 0.7899(4) 0.2515(3) 0.23046(18) 0.0561(13) Uani 1 1 d . . . . .
C105 C 0.8865(4) 0.2864(4) 0.2583(2) 0.0824(19) Uani 1 1 d . . . . .
H105 H 0.904779 0.304959 0.293143 0.099 Uiso 1 1 calc R . . . .
C106 C 0.9496(5) 0.2884(4) 0.2252(3) 0.100(2) Uani 1 1 d . . . . .
H106 H 1.018150 0.309430 0.233022 0.120 Uiso 1 1 calc R . . . .
C107 C 0.7105(3) 0.2798(2) 0.30146(16) 0.0402(10) Uani 1 1 d . . . . .
C108 C 0.7213(3) 0.2349(2) 0.34486(16) 0.0461(11) Uani 1 1 d . . . . .
H108 H 0.724411 0.184076 0.340744 0.055 Uiso 1 1 calc R . . . .
C109 C 0.7276(3) 0.2660(3) 0.39429(17) 0.0475(11) Uani 1 1 d . . . . .
H109 H 0.735414 0.236027 0.423360 0.057 Uiso 1 1 calc R . . . .
C110 C 0.7222(3) 0.3403(3) 0.40056(18) 0.0499(12) Uani 1 1 d . . . . .
H110 H 0.724714 0.360475 0.433683 0.060 Uiso 1 1 calc R . . . .
C111 C 0.7133(4) 0.3852(3) 0.35830(18) 0.0533(12) Uani 1 1 d . . . . .
H111 H 0.711518 0.436174 0.362910 0.064 Uiso 1 1 calc R . . . .
C112 C 0.7069(4) 0.3551(2) 0.30870(17) 0.0498(12) Uani 1 1 d . . . . .
H112 H 0.700047 0.385821 0.280017 0.060 Uiso 1 1 calc R . . . .
C113 C 0.5117(4) 0.2268(3) 0.23240(19) 0.0594(13) Uani 1 1 d . . . . .
H113 H 0.507290 0.246229 0.264567 0.071 Uiso 1 1 calc R . . . .
C114 C 0.4315(4) 0.1994(3) 0.1912(2) 0.0642(14) Uani 1 1 d . . . . .
H114 H 0.362409 0.196591 0.189576 0.077 Uiso 1 1 calc R . . . .
C115 C 0.4749(4) 0.1760(3) 0.15120(19) 0.0574(13) Uani 1 1 d . . . . .
C116 C 0.4094(4) 0.1464(3) 0.09852(19) 0.0631(14) Uani 1 1 d . . . . .
C117 C 0.3838(4) 0.1968(3) 0.05875(19) 0.0639(15) Uani 1 1 d . . . . .
C118 C 0.4247(4) 0.2780(3) 0.06687(18) 0.0571(13) Uani 1 1 d . . . . .
C119 C 0.3690(4) 0.3333(3) 0.0759(2) 0.0684(15) Uani 1 1 d . . . . .
H119 H 0.300557 0.326412 0.076416 0.082 Uiso 1 1 calc R . . . .
C120 C 0.4344(4) 0.3998(3) 0.08394(19) 0.0591(13) Uani 1 1 d . . . . .
H120 H 0.418524 0.446758 0.090506 0.071 Uiso 1 1 calc R . . . .
C121 C 0.3105(5) 0.1707(4) 0.0123(2) 0.093(2) Uani 1 1 d . . . . .
H121 H 0.290892 0.204133 -0.013878 0.111 Uiso 1 1 calc R . . . .
C122 C 0.2669(6) 0.0969(5) 0.0046(3) 0.117(3) Uani 1 1 d . . . . .
H122 H 0.219760 0.080130 -0.027058 0.140 Uiso 1 1 calc R . . . .
C123 C 0.2933(6) 0.0474(4) 0.0438(3) 0.119(3) Uani 1 1 d . . . . .
H123 H 0.264547 -0.002890 0.038442 0.143 Uiso 1 1 calc R . . . .
C124 C 0.3625(6) 0.0724(4) 0.0912(3) 0.098(2) Uani 1 1 d . . . . .
H124 H 0.377524 0.039316 0.118158 0.117 Uiso 1 1 calc R . . . .
C125 C 0.5941(6) 0.0644(4) 0.1014(3) 0.096(2) Uani 1 1 d . . . . .
C126 C 0.7772(6) 0.1016(4) 0.1108(2) 0.091(2) Uani 1 1 d . . . . .
C127 C 1.0049(6) 0.2014(4) 0.1292(3) 0.106(2) Uani 1 1 d . . . . .
H127 H 1.021976 0.169045 0.156469 0.127 Uiso 1 1 calc R . . . .
C128 C 1.0518(6) 0.2038(5) 0.0883(3) 0.115(3) Uani 1 1 d . . . . .
H128 H 1.099476 0.172049 0.087808 0.138 Uiso 1 1 calc R . . . .
C129 C 1.0293(6) 0.2520(5) 0.0486(3) 0.111(3) Uani 1 1 d . . . . .
H129 H 1.061487 0.253244 0.021274 0.133 Uiso 1 1 calc R . . . .
C130 C 0.9590(5) 0.2987(4) 0.0491(2) 0.0855(19) Uani 1 1 d . . . . .
H130 H 0.945101 0.331896 0.022082 0.103 Uiso 1 1 calc R . . . .
C131 C 0.6131(3) 0.5159(3) 0.09789(17) 0.0455(11) Uani 1 1 d . . . . .
C132 C 0.6263(3) 0.5471(3) 0.14827(17) 0.0520(12) Uani 1 1 d . . . . .
H132 H 0.639769 0.517466 0.177415 0.062 Uiso 1 1 calc R . . . .
C133 C 0.6195(4) 0.6223(3) 0.1551(2) 0.0564(13) Uani 1 1 d . . . . .
H133 H 0.629553 0.642862 0.189021 0.068 Uiso 1 1 calc R . . . .
C134 C 0.5981(4) 0.6669(3) 0.1126(2) 0.0590(13) Uani 1 1 d . . . . .
H134 H 0.592199 0.717077 0.117329 0.071 Uiso 1 1 calc R . . . .
C135 C 0.5857(4) 0.6355(3) 0.0630(2) 0.0646(14) Uani 1 1 d . . . . .
H135 H 0.571746 0.665248 0.033896 0.078 Uiso 1 1 calc R . . . .
C136 C 0.5935(4) 0.5610(3) 0.05531(18) 0.0568(13) Uani 1 1 d . . . . .
H136 H 0.585425 0.541131 0.021398 0.068 Uiso 1 1 calc R . . . .
C137 C 0.7217(5) 0.2186(4) 0.0122(2) 0.0787(18) Uani 1 1 d . . . . .
C138 C 0.5380(5) 0.1879(3) -0.0009(3) 0.0854(19) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N2 Rh1 N1 87.02(12) . . ?
C45 Rh1 N1 94.94(17) . . ?
C45 Rh1 N2 171.80(18) . . ?
C46 Rh1 N1 171.1(2) . . ?
C46 Rh1 N2 92.07(18) . . ?
C46 Rh1 C45 84.8(2) . . ?
N3 Rh2 N4 87.85(13) . . ?
C33 Rh2 N3 174.99(18) . . ?
C33 Rh2 N4 93.91(18) . . ?
C34 Rh2 N3 94.71(19) . . ?
C34 Rh2 N4 174.10(19) . . ?
C34 Rh2 C33 83.1(2) . . ?
C1 N1 Rh1 120.3(2) . . ?
C26 N1 Rh1 131.5(3) . . ?
C26 N1 C1 106.4(3) . . ?
C3 N2 Rh1 119.5(3) . . ?
C4 N2 Rh1 131.1(3) . . ?
C4 N2 C3 105.9(3) . . ?
C9 N3 Rh2 130.0(3) . . ?
C9 N3 C12 106.3(4) . . ?
C12 N3 Rh2 123.0(3) . . ?
C10 N4 Rh2 122.4(3) . . ?
C23 N4 Rh2 128.8(3) . . ?
C23 N4 C10 105.2(4) . . ?
N1 C1 C28 108.5(3) . . ?
C2 C1 N1 125.8(3) . . ?
C2 C1 C28 125.5(4) . . ?
C1 C2 C3 125.0(4) . . ?
C1 C2 C39 117.4(3) . . ?
C3 C2 C39 117.5(3) . . ?
N2 C3 C6 109.0(3) . . ?
C2 C3 N2 124.4(3) . . ?
C2 C3 C6 125.6(4) . . ?
N2 C4 C5 110.8(4) . . ?
N2 C4 C7 125.5(4) . . ?
C5 C4 C7 123.7(4) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 C4 107.9(4) . . ?
C6 C5 H5 126.1 . . ?
C3 C6 H6 126.8 . . ?
C5 C6 C3 106.5(4) . . ?
C5 C6 H6 126.8 . . ?
C8 C7 C4 123.3(4) . . ?
C38 C7 C4 118.2(4) . . ?
C38 C7 C8 118.0(4) . . ?
C7 C8 C9 124.1(4) . . ?
C7 C8 C35 118.7(4) . . ?
C35 C8 C9 116.4(4) . . ?
N3 C9 C8 127.8(4) . . ?
N3 C9 C14 110.6(4) . . ?
C14 C9 C8 121.4(4) . . ?
C11 C10 N4 123.6(4) . . ?
C11 C10 C21 127.2(4) . . ?
C21 C10 N4 108.9(4) . . ?
C10 C11 C15 117.7(4) . . ?
C12 C11 C10 126.6(4) . . ?
C12 C11 C15 115.6(4) . . ?
N3 C12 C13 108.7(4) . . ?
C11 C12 N3 125.5(4) . . ?
C11 C12 C13 125.2(4) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.0(4) . . ?
C14 C13 H13 126.5 . . ?
C9 C14 H14 126.3 . . ?
C13 C14 C9 107.5(4) . . ?
C13 C14 H14 126.3 . . ?
C16 C15 C11 121.9(5) . . ?
C16 C15 C20 118.8(5) . . ?
C20 C15 C11 119.3(5) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.4(6) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C10 C21 H21 126.2 . . ?
C22 C21 C10 107.6(4) . . ?
C22 C21 H21 126.2 . . ?
C21 C22 H22 126.2 . . ?
C21 C22 C23 107.6(4) . . ?
C23 C22 H22 126.2 . . ?
N4 C23 C22 110.6(4) . . ?
N4 C23 C24 124.7(4) . . ?
C22 C23 C24 124.6(4) . . ?
C25 C24 C23 124.0(4) . . ?
C32 C24 C23 116.5(4) . . ?
C32 C24 C25 119.3(4) . . ?
C24 C25 C26 122.2(4) . . ?
C29 C25 C24 119.0(4) . . ?
C29 C25 C26 117.6(4) . . ?
N1 C26 C25 128.2(4) . . ?
N1 C26 C27 110.8(3) . . ?
C27 C26 C25 120.8(4) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 C26 107.1(4) . . ?
C28 C27 H27 126.5 . . ?
C1 C28 H28 126.4 . . ?
C27 C28 C1 107.1(4) . . ?
C27 C28 H28 126.4 . . ?
C25 C29 H29 119.5 . . ?
C30 C29 C25 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C24 C32 H32 119.5 . . ?
C31 C32 C24 121.1(5) . . ?
C31 C32 H32 119.5 . . ?
O1 C33 Rh2 171.7(5) . . ?
O2 C34 Rh2 172.8(5) . . ?
C8 C35 H35 119.4 . . ?
C36 C35 C8 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.2(5) . . ?
C38 C37 H37 120.4 . . ?
C7 C38 H38 119.0 . . ?
C37 C38 C7 122.0(5) . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C2 121.2(4) . . ?
C44 C39 C2 119.7(4) . . ?
C44 C39 C40 119.1(4) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(5) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 119.8(5) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
O3 C45 Rh1 172.0(5) . . ?
O4 C46 Rh1 174.0(6) . . ?
N5 Rh3 N6 86.48(13) . . ?
C91 Rh3 N5 94.34(17) . . ?
C91 Rh3 N6 172.63(18) . . ?
C92 Rh3 N5 173.9(2) . . ?
C92 Rh3 N6 95.09(19) . . ?
C92 Rh3 C91 83.4(2) . . ?
N8 Rh4 N7 87.23(14) . . ?
C79 Rh4 N7 174.28(18) . . ?
C79 Rh4 N8 95.93(17) . . ?
C80 Rh4 N7 94.41(18) . . ?
C80 Rh4 N8 172.0(2) . . ?
C80 Rh4 C79 81.8(2) . . ?
C47 N5 Rh3 121.7(3) . . ?
C72 N5 Rh3 130.5(3) . . ?
C72 N5 C47 105.6(4) . . ?
C49 N6 Rh3 120.3(3) . . ?
C50 N6 Rh3 130.7(3) . . ?
C50 N6 C49 106.2(4) . . ?
C55 N7 Rh4 126.5(3) . . ?
C55 N7 C58 107.5(4) . . ?
C58 N7 Rh4 121.9(3) . . ?
C56 N8 Rh4 123.8(3) . . ?
C69 N8 Rh4 129.3(3) . . ?
C69 N8 C56 106.1(4) . . ?
C48 C47 N5 123.4(4) . . ?
C74 C47 N5 109.2(4) . . ?
C74 C47 C48 126.7(4) . . ?
C47 C48 C85 115.7(4) . . ?
C49 C48 C47 126.0(4) . . ?
C49 C48 C85 118.2(4) . . ?
N6 C49 C52 108.3(4) . . ?
C48 C49 N6 125.2(4) . . ?
C48 C49 C52 126.1(4) . . ?
N6 C50 C51 110.7(5) . . ?
N6 C50 C53 126.5(4) . . ?
C51 C50 C53 122.5(5) . . ?
C50 C51 H51 126.3 . . ?
C52 C51 C50 107.3(5) . . ?
C52 C51 H51 126.3 . . ?
C49 C52 H52 126.2 . . ?
C51 C52 C49 107.5(5) . . ?
C51 C52 H52 126.2 . . ?
C54 C53 C50 124.6(5) . . ?
C54 C53 C84 119.1(6) . . ?
C84 C53 C50 115.7(6) . . ?
C53 C54 C55 124.6(5) . . ?
C53 C54 C81 119.6(6) . . ?
C81 C54 C55 115.5(6) . . ?
N7 C55 C54 126.7(5) . . ?
N7 C55 C60 109.1(5) . . ?
C60 C55 C54 124.2(5) . . ?
N8 C56 C57 124.6(4) . . ?
N8 C56 C67 108.3(4) . . ?
C67 C56 C57 126.8(4) . . ?
C56 C57 C61 116.3(4) . . ?
C58 C57 C56 126.0(4) . . ?
C58 C57 C61 117.6(4) . . ?
N7 C58 C59 107.9(5) . . ?
C57 C58 N7 124.9(4) . . ?
C57 C58 C59 127.0(5) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 C58 107.9(5) . . ?
C60 C59 H59 126.0 . . ?
C55 C60 H60 126.2 . . ?
C59 C60 C55 107.5(5) . . ?
C59 C60 H60 126.2 . . ?
C62 C61 C57 121.3(5) . . ?
C62 C61 C66 117.8(5) . . ?
C66 C61 C57 120.7(5) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(6) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(6) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 119.0(7) . . ?
C66 C65 H65 120.5 . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.0(6) . . ?
C65 C66 H66 119.5 . . ?
C56 C67 H67 125.9 . . ?
C68 C67 C56 108.1(4) . . ?
C68 C67 H67 125.9 . . ?
C67 C68 H68 126.6 . . ?
C67 C68 C69 106.7(4) . . ?
C69 C68 H68 126.6 . . ?
N8 C69 C68 110.8(4) . . ?
N8 C69 C70 126.6(4) . . ?
C68 C69 C70 122.6(4) . . ?
C71 C70 C69 123.0(4) . . ?
C78 C70 C69 117.5(4) . . ?
C78 C70 C71 118.8(4) . . ?
C70 C71 C72 123.3(4) . . ?
C75 C71 C70 118.8(4) . . ?
C75 C71 C72 117.4(4) . . ?
N5 C72 C71 125.3(4) . . ?
N5 C72 C73 110.7(4) . . ?
C73 C72 C71 123.9(4) . . ?
C72 C73 H73 126.5 . . ?
C74 C73 C72 107.0(4) . . ?
C74 C73 H73 126.5 . . ?
C47 C74 H74 126.3 . . ?
C73 C74 C47 107.5(4) . . ?
C73 C74 H74 126.3 . . ?
C71 C75 H75 119.5 . . ?
C76 C75 C71 121.0(5) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(5) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.8(5) . . ?
C78 C77 H77 120.1 . . ?
C70 C78 C77 121.3(5) . . ?
C70 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
O5 C79 Rh4 171.4(4) . . ?
O6 C80 Rh4 171.0(5) . . ?
C54 C81 H81 119.5 . . ?
C82 C81 C54 121.1(8) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 120.8 . . ?
C83 C82 C81 118.5(7) . . ?
C83 C82 H82 120.8 . . ?
C82 C83 H83 118.9 . . ?
C82 C83 C84 122.2(7) . . ?
C84 C83 H83 118.9 . . ?
C53 C84 H84 120.3 . . ?
C83 C84 C53 119.4(7) . . ?
C83 C84 H84 120.3 . . ?
C86 C85 C48 121.1(5) . . ?
C90 C85 C48 120.1(4) . . ?
C90 C85 C86 118.8(5) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 C85 119.8(6) . . ?
C87 C86 H86 120.1 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(6) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 121.0(6) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 121.0 . . ?
C88 C89 C90 118.0(7) . . ?
C90 C89 H89 121.0 . . ?
C85 C90 C89 122.0(6) . . ?
C85 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
O7 C91 Rh3 173.3(4) . . ?
O8 C92 Rh3 172.7(5) . . ?
N9 Rh5 Rh6 96.96(10) . . ?
N9 Rh5 N10 88.16(15) . . ?
N10 Rh5 Rh6 94.23(10) . . ?
C137 Rh5 Rh6 87.04(19) . . ?
C137 Rh5 N9 174.8(2) . . ?
C137 Rh5 N10 94.9(2) . . ?
C138 Rh5 Rh6 92.5(2) . . ?
C138 Rh5 N9 94.1(2) . . ?
C138 Rh5 N10 172.6(2) . . ?
C138 Rh5 C137 82.3(3) . . ?
N11 Rh6 Rh5 90.61(11) . . ?
N11 Rh6 N12 87.95(15) . . ?
N12 Rh6 Rh5 87.62(10) . . ?
C125 Rh6 Rh5 97.5(2) . . ?
C125 Rh6 N11 171.7(3) . . ?
C125 Rh6 N12 93.9(2) . . ?
C126 Rh6 Rh5 98.5(2) . . ?
C126 Rh6 N11 93.9(2) . . ?
C126 Rh6 N12 173.6(2) . . ?
C126 Rh6 C125 83.4(3) . . ?
C93 N9 Rh5 123.2(3) . . ?
C118 N9 Rh5 129.5(3) . . ?
C118 N9 C93 105.1(4) . . ?
C95 N10 Rh5 122.3(3) . . ?
C96 N10 Rh5 129.0(3) . . ?
C96 N10 C95 107.1(4) . . ?
C101 N11 Rh6 129.7(3) . . ?
C101 N11 C104 106.2(4) . . ?
C104 N11 Rh6 121.2(3) . . ?
C102 N12 Rh6 122.0(3) . . ?
C115 N12 Rh6 130.0(3) . . ?
C115 N12 C102 106.5(4) . . ?
N9 C93 C120 109.1(4) . . ?
C94 C93 N9 125.2(5) . . ?
C94 C93 C120 125.7(5) . . ?
C93 C94 C131 118.1(4) . . ?
C95 C94 C93 125.9(5) . . ?
C95 C94 C131 115.9(4) . . ?
N10 C95 C98 107.8(5) . . ?
C94 C95 N10 126.6(4) . . ?
C94 C95 C98 125.5(5) . . ?
N10 C96 C97 109.6(5) . . ?
N10 C96 C99 127.6(5) . . ?
C97 C96 C99 122.8(5) . . ?
C96 C97 H97 126.2 . . ?
C98 C97 C96 107.7(5) . . ?
C98 C97 H97 126.2 . . ?
C95 C98 H98 126.1 . . ?
C97 C98 C95 107.8(5) . . ?
C97 C98 H98 126.1 . . ?
C100 C99 C96 121.4(5) . . ?
C130 C99 C96 120.5(6) . . ?
C130 C99 C100 117.3(6) . . ?
C99 C100 C101 120.0(5) . . ?
C127 C100 C99 120.0(5) . . ?
C127 C100 C101 119.3(6) . . ?
N11 C101 C100 126.1(5) . . ?
N11 C101 C106 110.3(5) . . ?
C106 C101 C100 123.4(6) . . ?
N12 C102 C113 108.2(4) . . ?
C103 C102 N12 125.7(4) . . ?
C103 C102 C113 125.9(4) . . ?
C102 C103 C104 126.2(4) . . ?
C102 C103 C107 116.4(4) . . ?
C104 C103 C107 117.1(4) . . ?
C103 C104 N11 125.1(5) . . ?
C103 C104 C105 125.8(4) . . ?
C105 C104 N11 108.8(5) . . ?
C104 C105 H105 126.1 . . ?
C106 C105 C104 107.7(5) . . ?
C106 C105 H105 126.1 . . ?
C101 C106 H106 126.5 . . ?
C105 C106 C101 107.0(6) . . ?
C105 C106 H106 126.5 . . ?
C108 C107 C103 120.7(4) . . ?
C112 C107 C103 120.4(4) . . ?
C112 C107 C108 118.9(4) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.8(4) . . ?
C109 C108 H108 120.1 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.4(4) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 119.9 . . ?
C109 C110 C111 120.2(4) . . ?
C111 C110 H110 119.9 . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.1(4) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 C111 120.5(4) . . ?
C107 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C102 C113 H113 125.9 . . ?
C114 C113 C102 108.2(4) . . ?
C114 C113 H113 125.9 . . ?
C113 C114 H114 127.1 . . ?
C113 C114 C115 105.9(5) . . ?
C115 C114 H114 127.1 . . ?
N12 C115 C114 111.2(4) . . ?
N12 C115 C116 127.6(5) . . ?
C114 C115 C116 121.1(5) . . ?
C117 C116 C115 118.9(4) . . ?
C124 C116 C115 120.6(5) . . ?
C124 C116 C117 119.8(5) . . ?
C116 C117 C118 121.6(4) . . ?
C121 C117 C116 118.6(5) . . ?
C121 C117 C118 119.6(5) . . ?
N9 C118 C117 123.7(5) . . ?
N9 C118 C119 111.9(4) . . ?
C119 C118 C117 124.3(5) . . ?
C118 C119 H119 126.7 . . ?
C120 C119 C118 106.6(5) . . ?
C120 C119 H119 126.7 . . ?
C93 C120 H120 126.3 . . ?
C119 C120 C93 107.3(5) . . ?
C119 C120 H120 126.3 . . ?
C117 C121 H121 119.3 . . ?
C122 C121 C117 121.3(7) . . ?
C122 C121 H121 119.3 . . ?
C121 C122 H122 120.2 . . ?
C121 C122 C123 119.7(6) . . ?
C123 C122 H122 120.2 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.3(6) . . ?
C124 C123 H123 119.9 . . ?
C116 C124 C123 120.2(6) . . ?
C116 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
O9 C125 Rh6 171.1(7) . . ?
O10 C126 Rh6 171.1(7) . . ?
C100 C127 H127 120.1 . . ?
C128 C127 C100 119.8(7) . . ?
C128 C127 H127 120.1 . . ?
C127 C128 H128 119.6 . . ?
C129 C128 C127 120.8(7) . . ?
C129 C128 H128 119.6 . . ?
C128 C129 H129 120.1 . . ?
C128 C129 C130 119.8(7) . . ?
C130 C129 H129 120.1 . . ?
C99 C130 H130 118.9 . . ?
C129 C130 C99 122.3(7) . . ?
C129 C130 H130 118.9 . . ?
C132 C131 C94 121.7(4) . . ?
C136 C131 C94 119.5(4) . . ?
C136 C131 C132 118.9(4) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 C131 120.1(5) . . ?
C133 C132 H132 119.9 . . ?
C132 C133 H133 119.5 . . ?
C134 C133 C132 121.0(5) . . ?
C134 C133 H133 119.5 . . ?
C133 C134 H134 120.8 . . ?
C133 C134 C135 118.4(5) . . ?
C135 C134 H134 120.8 . . ?
C134 C135 H135 119.2 . . ?
C134 C135 C136 121.5(5) . . ?
C136 C135 H135 119.2 . . ?
C131 C136 C135 120.1(4) . . ?
C131 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
O11 C137 Rh5 170.8(6) . . ?
O12 C138 Rh5 172.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.083(3) . ?
Rh1 N2 2.077(3) . ?
Rh1 C45 1.858(5) . ?
Rh1 C46 1.855(6) . ?
Rh2 N3 2.067(3) . ?
Rh2 N4 2.089(4) . ?
Rh2 C33 1.862(5) . ?
Rh2 C34 1.864(6) . ?
O1 C33 1.135(5) . ?
O2 C34 1.131(6) . ?
O3 C45 1.129(5) . ?
O4 C46 1.129(6) . ?
N1 C1 1.403(5) . ?
N1 C26 1.348(5) . ?
N2 C3 1.406(5) . ?
N2 C4 1.346(5) . ?
N3 C9 1.352(5) . ?
N3 C12 1.405(5) . ?
N4 C10 1.413(5) . ?
N4 C23 1.369(5) . ?
C1 C2 1.398(5) . ?
C1 C28 1.409(5) . ?
C2 C3 1.400(5) . ?
C2 C39 1.504(5) . ?
C3 C6 1.411(5) . ?
C4 C5 1.394(6) . ?
C4 C7 1.486(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(6) . ?
C7 C38 1.394(6) . ?
C8 C9 1.478(6) . ?
C8 C35 1.405(6) . ?
C9 C14 1.413(6) . ?
C10 C11 1.395(6) . ?
C10 C21 1.402(6) . ?
C11 C12 1.395(6) . ?
C11 C15 1.503(6) . ?
C12 C13 1.423(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(7) . ?
C15 C20 1.389(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.358(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.402(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.363(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(6) . ?
C23 C24 1.488(6) . ?
C24 C25 1.390(6) . ?
C24 C32 1.386(6) . ?
C25 C26 1.488(5) . ?
C25 C29 1.389(6) . ?
C26 C27 1.397(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.376(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(7) . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.369(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.351(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(6) . ?
C39 C44 1.368(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.353(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.409(7) . ?
C44 H44 0.9300 . ?
Rh3 N5 2.072(3) . ?
Rh3 N6 2.089(3) . ?
Rh3 C91 1.852(5) . ?
Rh3 C92 1.833(6) . ?
Rh4 N7 2.087(4) . ?
Rh4 N8 2.082(3) . ?
Rh4 C79 1.866(5) . ?
Rh4 C80 1.852(5) . ?
O5 C79 1.122(5) . ?
O6 C80 1.130(6) . ?
O7 C91 1.134(5) . ?
O8 C92 1.143(6) . ?
N5 C47 1.411(5) . ?
N5 C72 1.352(5) . ?
N6 C49 1.402(6) . ?
N6 C50 1.342(6) . ?
N7 C55 1.365(6) . ?
N7 C58 1.400(6) . ?
N8 C56 1.405(5) . ?
N8 C69 1.352(5) . ?
C47 C48 1.406(6) . ?
C47 C74 1.400(6) . ?
C48 C49 1.386(7) . ?
C48 C85 1.512(6) . ?
C49 C52 1.420(6) . ?
C50 C51 1.412(7) . ?
C50 C53 1.490(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.347(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(8) . ?
C53 C84 1.398(7) . ?
C54 C55 1.467(8) . ?
C54 C81 1.402(7) . ?
C55 C60 1.426(7) . ?
C56 C57 1.406(6) . ?
C56 C67 1.406(6) . ?
C57 C58 1.391(6) . ?
C57 C61 1.499(6) . ?
C58 C59 1.422(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.361(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.385(7) . ?
C61 C66 1.398(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.386(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.351(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.386(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.390(8) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.361(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.406(6) . ?
C69 C70 1.481(6) . ?
C70 C71 1.401(6) . ?
C70 C78 1.386(6) . ?
C71 C72 1.482(6) . ?
C71 C75 1.400(6) . ?
C72 C73 1.414(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.367(6) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C75 C76 1.378(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.357(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.390(7) . ?
C78 H78 0.9300 . ?
C81 H81 0.9300 . ?
C81 C82 1.381(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.362(11) . ?
C83 H83 0.9300 . ?
C83 C84 1.388(9) . ?
C84 H84 0.9300 . ?
C85 C86 1.390(6) . ?
C85 C90 1.364(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.392(8) . ?
C87 H87 0.9300 . ?
C87 C88 1.358(9) . ?
C88 H88 0.9300 . ?
C88 C89 1.382(10) . ?
C89 H89 0.9300 . ?
C89 C90 1.398(8) . ?
C90 H90 0.9300 . ?
Rh5 Rh6 3.1789(6) . ?
Rh5 N9 2.084(4) . ?
Rh5 N10 2.086(4) . ?
Rh5 C137 1.848(7) . ?
Rh5 C138 1.846(6) . ?
Rh6 N11 2.080(4) . ?
Rh6 N12 2.089(4) . ?
Rh6 C125 1.841(7) . ?
Rh6 C126 1.836(7) . ?
O9 C125 1.132(7) . ?
O10 C126 1.137(7) . ?
O11 C137 1.138(7) . ?
O12 C138 1.126(7) . ?
N9 C93 1.395(6) . ?
N9 C118 1.363(6) . ?
N10 C95 1.398(6) . ?
N10 C96 1.357(6) . ?
N11 C101 1.357(6) . ?
N11 C104 1.397(5) . ?
N12 C102 1.396(5) . ?
N12 C115 1.335(6) . ?
C93 C94 1.385(6) . ?
C93 C120 1.420(7) . ?
C94 C95 1.381(6) . ?
C94 C131 1.494(6) . ?
C95 C98 1.415(7) . ?
C96 C97 1.404(8) . ?
C96 C99 1.459(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.358(7) . ?
C98 H98 0.9300 . ?
C99 C100 1.409(8) . ?
C99 C130 1.399(7) . ?
C100 C101 1.492(7) . ?
C100 C127 1.405(8) . ?
C101 C106 1.399(8) . ?
C102 C103 1.385(6) . ?
C102 C113 1.411(7) . ?
C103 C104 1.393(7) . ?
C103 C107 1.495(5) . ?
C104 C105 1.395(7) . ?
C105 H105 0.9300 . ?
C105 C106 1.368(8) . ?
C106 H106 0.9300 . ?
C107 C108 1.390(6) . ?
C107 C112 1.378(6) . ?
C108 H108 0.9300 . ?
C108 C109 1.386(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.362(6) . ?
C110 H110 0.9300 . ?
C110 C111 1.367(6) . ?
C111 H111 0.9300 . ?
C111 C112 1.383(6) . ?
C112 H112 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.362(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.418(7) . ?
C115 C116 1.490(7) . ?
C116 C117 1.398(7) . ?
C116 C124 1.384(7) . ?
C117 C118 1.484(7) . ?
C117 C121 1.396(7) . ?
C118 C119 1.394(7) . ?
C119 H119 0.9300 . ?
C119 C120 1.368(7) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.369(9) . ?
C122 H122 0.9300 . ?
C122 C123 1.378(10) . ?
C123 H123 0.9300 . ?
C123 C124 1.385(9) . ?
C124 H124 0.9300 . ?
C127 H127 0.9300 . ?
C127 C128 1.380(9) . ?
C128 H128 0.9300 . ?
C128 C129 1.365(10) . ?
C129 H129 0.9300 . ?
C129 C130 1.370(9) . ?
C130 H130 0.9300 . ?
C131 C132 1.390(6) . ?
C131 C136 1.379(6) . ?
C132 H132 0.9300 . ?
C132 C133 1.386(7) . ?
C133 H133 0.9300 . ?
C133 C134 1.373(7) . ?
C134 H134 0.9300 . ?
C134 C135 1.376(7) . ?
C135 H135 0.9300 . ?
C135 C136 1.381(7) . ?
C136 H136 0.9300 . ?
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 0.000 0.000 0.000 1046.6 143.6 ?
2 0.388 0.466 0.393 16.0 0.0 ?
3 0.612 0.534 0.607 16.0 0.0 ?
