#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:17:06 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558773.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_1558773
loop_
_publ_author_name
'Heß, Merlin'
'Stennett, Thomas'
'Fantuzzi, Felipe'
'Bertermann, Rüdiger'
'Schock, Marvin'
'Schäfer, Marius'
'Thiess, Torsten'
'Braunschweig, Holger'
_publ_section_title
;
 Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02283G
_journal_year                    2020
_chemical_formula_moiety         'C90 H147 B3 Cl3 N3 P6 Rh3'
_chemical_formula_sum            'C90 H147 B3 Cl3 N3 P6 Rh3'
_chemical_formula_weight         1904.43
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.641(11)
_cell_angle_beta                 104.548(13)
_cell_angle_gamma                103.913(12)
_cell_formula_units_Z            2
_cell_length_a                   12.921(2)
_cell_length_b                   20.038(5)
_cell_length_c                   21.929(4)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.27
_cell_volume                     4919.1(19)
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0267
_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       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            131817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             1998
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.228
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         20119
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+7.2109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18142
_reflns_number_total             20119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02283g2.cif
_cod_data_source_block           test_a_CCDC22
_cod_original_cell_volume        4919.3(17)
_cod_database_code               1558773
_shelx_shelxl_version_number     2018/3
_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_min   0.802
_shelx_estimated_absorpt_t_max   0.853
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 0.85051(2) 0.95119(2) 0.20216(2) 0.01694(4) Uani 1 1 d . . . . .
C1 C 0.8417(2) 0.91160(13) 0.06066(12) 0.0219(5) Uani 1 1 d . . . . .
P1 P 1.00682(5) 1.05271(4) 0.22653(3) 0.02336(13) Uani 1 1 d . . . . .
Cl1 Cl 0.84613(5) 1.00740(3) 0.31614(3) 0.02875(13) Uani 1 1 d . . . . .
N1 N 0.76516(17) 0.95264(12) 0.06459(10) 0.0224(4) Uani 1 1 d . . . . .
B1 B 0.7414(2) 0.96330(14) 0.12640(13) 0.0189(5) Uani 1 1 d . . . . .
Rh2 Rh 0.27334(2) 0.75590(2) 0.36938(2) 0.01342(4) Uani 1 1 d . . . . .
C2 C 0.8845(2) 0.90140(13) 0.11861(12) 0.0230(5) Uani 1 1 d . . . . .
P2 P 0.75145(5) 0.83804(3) 0.20179(3) 0.01947(12) Uani 1 1 d . . . . .
Cl2 Cl 0.09148(5) 0.69149(3) 0.27434(3) 0.02424(12) Uani 1 1 d . . . . .
N2 N 0.43254(15) 0.76652(10) 0.49914(9) 0.0159(4) Uani 1 1 d . . . . .
B2 B 0.3148(2) 0.73744(13) 0.45679(12) 0.0154(5) Uani 1 1 d . . . . .
Rh3 Rh 0.58006(2) 0.46196(2) 0.17075(2) 0.01459(4) Uani 1 1 d . . . . .
C3 C 0.6329(2) 0.97513(13) 0.14309(12) 0.0200(5) Uani 1 1 d . . . . .
P3 P 0.20821(5) 0.85232(3) 0.40799(3) 0.01868(12) Uani 1 1 d . . . . .
Cl3 Cl 0.51685(5) 0.56980(3) 0.18670(3) 0.02592(12) Uani 1 1 d . . . . .
N3 N 0.66717(16) 0.36462(10) 0.23181(9) 0.0161(4) Uani 1 1 d . . . . .
B3 B 0.5963(2) 0.40992(14) 0.23650(12) 0.0173(5) Uani 1 1 d . . . . .
P5 P 0.76600(5) 0.54208(3) 0.21784(3) 0.01714(11) Uani 1 1 d . . . . .
C5 C 0.5413(2) 1.04892(15) 0.20647(13) 0.0274(5) Uani 1 1 d . . . . .
H5 H 0.545962 1.095061 0.238066 0.033 Uiso 1 1 calc R U . . .
P4 P 0.34704(5) 0.67730(3) 0.30697(3) 0.01864(12) Uani 1 1 d . . . . .
C4 C 0.6368(2) 1.04271(14) 0.19031(12) 0.0230(5) Uani 1 1 d . . . . .
P6 P 0.39784(5) 0.38922(3) 0.09444(3) 0.01973(12) Uani 1 1 d . . . . .
C6 C 0.4396(2) 0.98965(17) 0.17773(13) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.7444(2) 1.10951(14) 0.22359(15) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.784080 1.110772 0.191047 0.047 Uiso 1 1 calc R U . . .
H9B H 0.793781 1.106251 0.263789 0.047 Uiso 1 1 calc R U . . .
H9C H 0.725623 1.155041 0.237617 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5291(2) 0.91520(14) 0.11320(12) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.4348(2) 0.92345(16) 0.13117(13) 0.0277(5) Uani 1 1 d . . . . .
H7 H 0.365522 0.882291 0.110750 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3372(3) 0.9978(2) 0.19686(16) 0.0441(8) Uani 1 1 d . . . . .
H10A H 0.323551 1.042197 0.191764 0.066 Uiso 1 1 calc R U . . .
H10B H 0.351582 1.002904 0.244394 0.066 Uiso 1 1 calc R U . . .
H10C H 0.270098 0.953578 0.166798 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9579(2) 0.85908(16) 0.12488(14) 0.0306(6) Uani 1 1 d . . . . .
C11 C 0.5150(2) 0.84186(14) 0.06038(13) 0.0295(5) Uani 1 1 d . . . . .
H11A H 0.467598 0.836434 0.015373 0.044 Uiso 1 1 calc R U . . .
H11B H 0.478376 0.800972 0.071986 0.044 Uiso 1 1 calc R U . . .
H11C H 0.589878 0.840436 0.059411 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0191(3) 0.82397(19) 0.13402(16) 0.0433(8) Uani 1 1 d . . . . .
C15 C 0.8706(2) 0.88020(15) -0.00190(13) 0.0292(5) Uani 1 1 d . . . . .
H15A H 0.801142 0.857507 -0.042456 0.044 Uiso 1 1 calc R U . . .
H15B H 0.904503 0.842298 0.002382 0.044 Uiso 1 1 calc R U . . .
H15C H 0.924913 0.920338 -0.006377 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0930(4) 0.7792(3) 0.1440(2) 0.0719(13) Uani 1 1 d . . . . .
H14A H 1.081344 0.741764 0.099647 0.108 Uiso 1 1 calc R U . . .
H14B H 1.073821 0.754242 0.173803 0.108 Uiso 1 1 calc R U . . .
H14C H 1.172893 0.812012 0.165052 0.108 Uiso 1 1 calc R U . . .
C20 C 1.0595(3) 1.06582(18) 0.15980(15) 0.0407(7) Uani 1 1 d . . . . .
H20A H 1.071921 1.020506 0.135071 0.061 Uiso 1 1 calc R U . . .
H20B H 1.131397 1.107910 0.180496 0.061 Uiso 1 1 calc R U . . .
H20C H 1.003358 1.076106 0.127954 0.061 Uiso 1 1 calc R U . . .
C21 C 1.0279(2) 1.14780(15) 0.27944(17) 0.0395(7) Uani 1 1 d . . . . .
H21A H 0.985650 1.169419 0.251805 0.059 Uiso 1 1 calc R U . . .
H21B H 1.109188 1.177514 0.297875 0.059 Uiso 1 1 calc R U . . .
H21C H 1.000377 1.147733 0.317187 0.059 Uiso 1 1 calc R U . . .
C22 C 1.1222(2) 1.03523(17) 0.27911(15) 0.0346(6) Uani 1 1 d . . . . .
H22A H 1.125033 0.986486 0.254001 0.052 Uiso 1 1 calc R U . . .
H22B H 1.109090 1.035623 0.321329 0.052 Uiso 1 1 calc R U . . .
H22C H 1.194510 1.074161 0.290347 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7044(3) 0.74971(14) 0.13005(13) 0.0325(6) Uani 1 1 d . . . . .
H23A H 0.639212 0.746805 0.093671 0.049 Uiso 1 1 calc R U . . .
H23B H 0.681976 0.708708 0.144903 0.049 Uiso 1 1 calc R U . . .
H23C H 0.766692 0.745917 0.112828 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8545(2) 0.82365(15) 0.26560(13) 0.0279(5) Uani 1 1 d . . . . .
H25A H 0.817721 0.778860 0.272184 0.042 Uiso 1 1 calc R U . . .
H25B H 0.883693 0.866952 0.308913 0.042 Uiso 1 1 calc R U . . .
H25C H 0.917680 0.817396 0.250084 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6307(2) 0.83169(15) 0.23039(13) 0.0266(5) Uani 1 1 d . . . . .
H24A H 0.568585 0.836198 0.197324 0.040 Uiso 1 1 calc R U . . .
H24B H 0.653191 0.871981 0.275058 0.040 Uiso 1 1 calc R U . . .
H24C H 0.605074 0.783472 0.234260 0.040 Uiso 1 1 calc R U . . .
C27 C 0.43447(18) 0.82527(12) 0.42236(11) 0.0158(4) Uani 1 1 d . . . . .
C26 C 0.49471(18) 0.82229(12) 0.48086(11) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.13885(19) 0.62379(13) 0.43704(12) 0.0195(4) Uani 1 1 d . . . . .
C29 C 0.0469(2) 0.59280(15) 0.45379(13) 0.0255(5) Uani 1 1 d . . . . .
H29 H 0.001484 0.541789 0.428249 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0197(2) 0.63444(16) 0.50693(13) 0.0287(6) Uani 1 1 d . . . . .
C31 C 0.0889(2) 0.70797(15) 0.54397(13) 0.0254(5) Uani 1 1 d . . . . .
H31 H 0.071759 0.737219 0.580568 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1832(2) 0.74092(13) 0.52952(12) 0.0206(5) Uani 1 1 d . . . . .
C33 C 0.1620(2) 0.57519(13) 0.37864(12) 0.0231(5) Uani 1 1 d . . . . .
H33A H 0.116397 0.522977 0.365446 0.035 Uiso 1 1 calc R U . . .
H33B H 0.243023 0.581092 0.392687 0.035 Uiso 1 1 calc R U . . .
H33C H 0.141824 0.589801 0.339667 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0817(2) 0.5995(2) 0.52370(16) 0.0417(7) Uani 1 1 d . . . . .
H34A H -0.150702 0.601924 0.494583 0.063 Uiso 1 1 calc R U . . .
H34B H -0.069568 0.626591 0.571777 0.063 Uiso 1 1 calc R U . . .
H34C H -0.090210 0.547238 0.515594 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2538(2) 0.82079(14) 0.57554(13) 0.0265(5) Uani 1 1 d . . . . .
H35A H 0.318256 0.837298 0.561373 0.040 Uiso 1 1 calc R U . . .
H35B H 0.282119 0.824767 0.622812 0.040 Uiso 1 1 calc R U . . .
H35C H 0.206794 0.852272 0.572375 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6079(2) 0.88088(13) 0.52752(12) 0.0230(5) Uani 1 1 d . . . . .
H36A H 0.637685 0.909820 0.502970 0.034 Uiso 1 1 calc R U . . .
H36B H 0.661314 0.856877 0.542719 0.034 Uiso 1 1 calc R U . . .
H36C H 0.598449 0.914154 0.567303 0.034 Uiso 1 1 calc R U . . .
C37 C 0.47556(19) 0.87876(12) 0.39593(11) 0.0182(4) Uani 1 1 d . . . . .
C38 C 0.5032(2) 0.92061(13) 0.36920(12) 0.0221(5) Uani 1 1 d . . . . .
C39 C 0.5388(2) 0.97244(14) 0.33733(13) 0.0288(5) Uani 1 1 d . . . . .
H39A H 0.503160 0.947233 0.287548 0.043 Uiso 1 1 calc R U . . .
H39B H 0.621822 0.989036 0.350025 0.043 Uiso 1 1 calc R U . . .
H39C H 0.515344 1.015688 0.353123 0.043 Uiso 1 1 calc R U . . .
C40 C 0.20946(19) 0.69908(13) 0.47455(11) 0.0175(4) Uani 1 1 d . . . . .
C41 C 0.49243(19) 0.74096(13) 0.55097(11) 0.0194(5) Uani 1 1 d . . . . .
C42 C 0.5408(2) 0.80167(14) 0.62366(12) 0.0268(5) Uani 1 1 d . . . . .
H42A H 0.599663 0.844561 0.625939 0.040 Uiso 1 1 calc R U . . .
H42B H 0.573990 0.781687 0.656341 0.040 Uiso 1 1 calc R U . . .
H42C H 0.479450 0.817418 0.634961 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4104(2) 0.67246(14) 0.55190(13) 0.0248(5) Uani 1 1 d . . . . .
H43A H 0.374367 0.633798 0.505593 0.037 Uiso 1 1 calc R U . . .
H43B H 0.351719 0.686305 0.568384 0.037 Uiso 1 1 calc R U . . .
H43C H 0.452495 0.653350 0.582329 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5876(2) 0.71636(15) 0.53142(13) 0.0264(5) Uani 1 1 d . . . . .
H44A H 0.553831 0.671597 0.489080 0.040 Uiso 1 1 calc R U . . .
H44B H 0.631714 0.705323 0.568133 0.040 Uiso 1 1 calc R U . . .
H44C H 0.637746 0.756476 0.524583 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4819(3) 0.6709(2) 0.34707(15) 0.0547(10) Uani 1 1 d . . . . .
H45A H 0.508639 0.645044 0.311892 0.082 Uiso 1 1 calc R U . . .
H45B H 0.473152 0.643038 0.376350 0.082 Uiso 1 1 calc R U . . .
H45C H 0.537440 0.721134 0.374812 0.082 Uiso 1 1 calc R U . . .
C46 C 0.2653(3) 0.57996(15) 0.25227(15) 0.0383(7) Uani 1 1 d . . . . .
H46A H 0.187382 0.575277 0.228081 0.058 Uiso 1 1 calc R U . . .
H46B H 0.263666 0.550045 0.280279 0.058 Uiso 1 1 calc R U . . .
H46C H 0.300910 0.562143 0.219019 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3700(3) 0.71476(16) 0.24415(15) 0.0371(7) Uani 1 1 d . . . . .
H47A H 0.402991 0.684925 0.215650 0.056 Uiso 1 1 calc R U . . .
H47B H 0.422181 0.766490 0.267434 0.056 Uiso 1 1 calc R U . . .
H47C H 0.297111 0.713141 0.215337 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0714(2) 0.82823(15) 0.41885(14) 0.0274(5) Uani 1 1 d . . . . .
H48A H 0.014203 0.789421 0.376240 0.041 Uiso 1 1 calc R U . . .
H48B H 0.048991 0.872529 0.430484 0.041 Uiso 1 1 calc R U . . .
H48C H 0.077073 0.809729 0.455687 0.041 Uiso 1 1 calc R U . . .
C49 C 0.1837(2) 0.89148(16) 0.34305(14) 0.0313(6) Uani 1 1 d . . . . .
H49A H 0.129871 0.852238 0.299585 0.047 Uiso 1 1 calc R U . . .
H49B H 0.255905 0.912239 0.337442 0.047 Uiso 1 1 calc R U . . .
H49C H 0.152176 0.931043 0.357174 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2997(2) 0.93554(14) 0.48280(13) 0.0309(6) Uani 1 1 d . . . . .
H50A H 0.370882 0.956564 0.476252 0.046 Uiso 1 1 calc R U . . .
H50B H 0.316559 0.922717 0.523056 0.046 Uiso 1 1 calc R U . . .
H50C H 0.261161 0.972310 0.489527 0.046 Uiso 1 1 calc R U . . .
C51 C 0.67629(18) 0.34284(12) 0.16558(11) 0.0164(4) Uani 1 1 d . . . . .
C52 C 0.64005(18) 0.38210(12) 0.12977(11) 0.0166(4) Uani 1 1 d . . . . .
C53 C 0.51911(19) 0.41520(13) 0.28300(11) 0.0186(4) Uani 1 1 d . . . . .
C54 C 0.4249(2) 0.35255(14) 0.26897(12) 0.0238(5) Uani 1 1 d . . . . .
C55 C 0.3565(2) 0.35744(16) 0.30947(14) 0.0306(6) Uani 1 1 d . . . . .
H55 H 0.293315 0.314742 0.299082 0.037 Uiso 1 1 calc R U . . .
C56 C 0.3775(2) 0.42200(17) 0.36388(15) 0.0341(6) Uani 1 1 d . . . . .
C57 C 0.4701(2) 0.48371(16) 0.37777(14) 0.0309(6) Uani 1 1 d . . . . .
H57 H 0.486338 0.528648 0.415157 0.037 Uiso 1 1 calc R U . . .
C58 C 0.5399(2) 0.48171(14) 0.33863(12) 0.0227(5) Uani 1 1 d . . . . .
C59 C 0.3913(2) 0.27875(15) 0.21043(13) 0.0300(6) Uani 1 1 d . . . . .
H59A H 0.317766 0.269230 0.176706 0.045 Uiso 1 1 calc R U . . .
H59B H 0.385064 0.238789 0.227749 0.045 Uiso 1 1 calc R U . . .
H59C H 0.449247 0.280361 0.188888 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3031(3) 0.4260(2) 0.4073(2) 0.0529(10) Uani 1 1 d . . . . .
H60A H 0.250750 0.375877 0.395319 0.079 Uiso 1 1 calc R U . . .
H60B H 0.259325 0.458139 0.399099 0.079 Uiso 1 1 calc R U . . .
H60C H 0.351059 0.446703 0.455679 0.079 Uiso 1 1 calc R U . . .
C61 C 0.6382(2) 0.55041(14) 0.35699(13) 0.0271(5) Uani 1 1 d . . . . .
H61A H 0.707759 0.537919 0.360712 0.041 Uiso 1 1 calc R U . . .
H61B H 0.647484 0.587697 0.400820 0.041 Uiso 1 1 calc R U . . .
H61C H 0.623836 0.570621 0.321455 0.041 Uiso 1 1 calc R U . . .
C62 C 0.7082(2) 0.27607(13) 0.13449(12) 0.0231(5) Uani 1 1 d . . . . .
H62A H 0.680775 0.259878 0.084654 0.035 Uiso 1 1 calc R U . . .
H62B H 0.673487 0.235378 0.146892 0.035 Uiso 1 1 calc R U . . .
H62C H 0.791229 0.289633 0.151742 0.035 Uiso 1 1 calc R U . . .
C63 C 0.63695(19) 0.36894(12) 0.06165(11) 0.0189(4) Uani 1 1 d . . . . .
C64 C 0.6337(2) 0.36241(14) 0.00503(12) 0.0241(5) Uani 1 1 d . . . . .
C65 C 0.6337(3) 0.35438(16) -0.06377(13) 0.0340(6) Uani 1 1 d . . . . .
H65A H 0.607754 0.301335 -0.092953 0.051 Uiso 1 1 calc R U . . .
H65B H 0.710938 0.378946 -0.061174 0.051 Uiso 1 1 calc R U . . .
H65C H 0.582316 0.377498 -0.083111 0.051 Uiso 1 1 calc R U . . .
C66 C 0.72529(19) 0.34299(13) 0.28764(11) 0.0185(4) Uani 1 1 d . . . . .
C67 C 0.8389(2) 0.33422(14) 0.28388(12) 0.0239(5) Uani 1 1 d . . . . .
H67A H 0.823930 0.286547 0.247377 0.036 Uiso 1 1 calc R U . . .
H67B H 0.884234 0.335387 0.327603 0.036 Uiso 1 1 calc R U . . .
H67C H 0.880995 0.375149 0.274264 0.036 Uiso 1 1 calc R U . . .
C68 C 0.6471(2) 0.27101(13) 0.28525(12) 0.0235(5) Uani 1 1 d . . . . .
H68A H 0.622092 0.231911 0.239602 0.035 Uiso 1 1 calc R U . . .
H68B H 0.580633 0.279511 0.295388 0.035 Uiso 1 1 calc R U . . .
H68C H 0.688512 0.255384 0.319213 0.035 Uiso 1 1 calc R U . . .
C69 C 0.7552(2) 0.40525(13) 0.35710(11) 0.0223(5) Uani 1 1 d . . . . .
H69A H 0.803921 0.452012 0.358739 0.033 Uiso 1 1 calc R U . . .
H69B H 0.795591 0.392204 0.393485 0.033 Uiso 1 1 calc R U . . .
H69C H 0.685145 0.411359 0.363511 0.033 Uiso 1 1 calc R U . . .
C70 C 0.3636(2) 0.29010(14) 0.04840(12) 0.0266(5) Uani 1 1 d . . . . .
H70A H 0.287152 0.269418 0.013699 0.040 Uiso 1 1 calc R U . . .
H70B H 0.365884 0.264958 0.080461 0.040 Uiso 1 1 calc R U . . .
H70C H 0.419176 0.282438 0.026198 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2802(2) 0.39523(16) 0.12414(14) 0.0301(6) Uani 1 1 d . . . . .
H71A H 0.208075 0.364335 0.086418 0.045 Uiso 1 1 calc R U . . .
H71B H 0.283267 0.447172 0.140649 0.045 Uiso 1 1 calc R U . . .
H71C H 0.285555 0.377413 0.161414 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3708(2) 0.42106(15) 0.02427(13) 0.0297(6) Uani 1 1 d . . . . .
H72A H 0.426365 0.415302 0.001619 0.045 Uiso 1 1 calc R U . . .
H72B H 0.377657 0.473677 0.042208 0.045 Uiso 1 1 calc R U . . .
H72C H 0.293768 0.391291 -0.008697 0.045 Uiso 1 1 calc R U . . .
C73 C 0.8835(2) 0.51150(14) 0.24594(14) 0.0284(5) Uani 1 1 d . . . . .
H73A H 0.872933 0.463653 0.211211 0.043 Uiso 1 1 calc R U . . .
H73B H 0.886311 0.505606 0.289029 0.043 Uiso 1 1 calc R U . . .
H73C H 0.954902 0.548667 0.252829 0.043 Uiso 1 1 calc R U . . .
C74 C 0.8079(2) 0.63287(14) 0.28561(14) 0.0304(6) Uani 1 1 d . . . . .
H74A H 0.877443 0.666285 0.285919 0.046 Uiso 1 1 calc R U . . .
H74B H 0.822096 0.627643 0.329685 0.046 Uiso 1 1 calc R U . . .
H74C H 0.746828 0.653704 0.277812 0.046 Uiso 1 1 calc R U . . .
C75 C 0.7907(2) 0.56689(15) 0.14808(13) 0.0280(5) Uani 1 1 d . . . . .
H75A H 0.782445 0.522024 0.110467 0.042 Uiso 1 1 calc R U . . .
H75B H 0.867797 0.602876 0.164241 0.042 Uiso 1 1 calc R U . . .
H75C H 0.735108 0.589129 0.132009 0.042 Uiso 1 1 calc R U . . .
C1_3 C -0.0667(3) 0.5416(2) 0.01537(19) 0.0553(7) Uani 1 1 d . U . A 3
H1_3 H -0.113384 0.570364 0.025686 0.066 Uiso 1 1 calc R U . A 3
C2_3 C 0.0282(3) 0.5496(2) 0.0666(2) 0.0537(7) Uani 1 1 d . U . A 3
H2_3 H 0.047279 0.583480 0.112041 0.064 Uiso 1 1 calc R U . A 3
C3_3 C 0.0948(3) 0.5076(2) 0.05075(19) 0.0531(7) Uani 1 1 d . U . A 3
H3_3 H 0.160511 0.512504 0.085558 0.064 Uiso 1 1 calc R U . A 3
C1_4 C 0.0434(4) 0.3767(3) 0.1839(3) 0.0819(9) Uani 1 1 d . U . B 4
H1_4 H 0.076780 0.419456 0.225493 0.098 Uiso 1 1 calc R U . B 4
C2_4 C 0.0538(4) 0.3015(3) 0.1793(3) 0.0793(9) Uani 1 1 d . U . B 4
H2_4 H 0.093449 0.293159 0.217485 0.095 Uiso 1 1 calc R U . B 4
C3_4 C 0.0007(4) 0.2465(3) 0.1146(2) 0.0720(8) Uani 1 1 d . U . B 4
H3_4 H 0.003812 0.198046 0.107830 0.086 Uiso 1 1 calc R U . B 4
C4_4 C -0.0563(4) 0.2585(3) 0.0598(3) 0.0842(9) Uani 1 1 d . U . B 4
H4_4 H -0.093450 0.218108 0.016669 0.101 Uiso 1 1 calc R U . B 4
C5_4 C -0.0609(4) 0.3258(3) 0.0655(3) 0.0859(9) Uani 1 1 d . U . B 4
H5_4 H -0.096176 0.334615 0.026621 0.103 Uiso 1 1 calc R U . B 4
C6_4 C -0.0163(4) 0.3781(3) 0.1251(3) 0.0786(9) Uani 1 1 d . U . B 4
H6_4 H -0.027098 0.424085 0.128003 0.094 Uiso 1 1 calc R U . B 4
C1_5 C 1.2348(3) 1.1676(2) 0.58923(18) 0.0501(6) Uani 1 1 d . U . C 5
H1_5 H 1.289744 1.179937 0.632546 0.060 Uiso 1 1 calc R U . C 5
C2_5 C 1.2194(3) 1.2228(2) 0.56740(17) 0.0467(6) Uani 1 1 d . U . C 5
H2_5 H 1.262934 1.273529 0.595706 0.056 Uiso 1 1 calc R U . C 5
C3_5 C 1.1418(3) 1.2049(2) 0.50534(17) 0.0463(6) Uani 1 1 d . U . C 5
H3_5 H 1.131007 1.243334 0.490384 0.056 Uiso 1 1 calc R U . C 5
C4_5 C 1.0791(3) 1.1324(2) 0.46404(18) 0.0516(6) Uani 1 1 d . U . C 5
H4_5 H 1.025458 1.120900 0.420511 0.062 Uiso 1 1 calc R U . C 5
C5_5 C 1.0920(3) 1.0766(2) 0.48405(19) 0.0555(7) Uani 1 1 d . U . C 5
H5_5 H 1.048121 1.026236 0.454662 0.067 Uiso 1 1 calc R U . C 5
C6_5 C 1.1697(3) 1.0932(2) 0.54779(19) 0.0532(6) Uani 1 1 d . U . C 5
H6_5 H 1.178386 1.054601 0.562986 0.064 Uiso 1 1 calc R U . C 5
C1_1 C 0.6811(5) 1.0480(3) 0.0429(3) 0.0309(9) Uani 0.581(7) 1 d D U P D 1
H1A_1 H 0.651926 1.066472 0.007929 0.046 Uiso 0.581(7) 1 calc R U P D 1
H1B_1 H 0.746876 1.088009 0.080277 0.046 Uiso 0.581(7) 1 calc R U P D 1
H1C_1 H 0.621343 1.031860 0.060705 0.046 Uiso 0.581(7) 1 calc R U P D 1
C2_1 C 0.6132(4) 0.9190(3) -0.0467(3) 0.0321(9) Uani 0.581(7) 1 d D U P D 1
H2A_1 H 0.588814 0.935318 -0.084141 0.048 Uiso 0.581(7) 1 calc R U P D 1
H2B_1 H 0.550957 0.907154 -0.029562 0.048 Uiso 0.581(7) 1 calc R U P D 1
H2C_1 H 0.633662 0.874621 -0.063492 0.048 Uiso 0.581(7) 1 calc R U P D 1
C3_1 C 0.7172(3) 0.9819(2) 0.0113(2) 0.0271(7) Uani 0.581(7) 1 d D U P D 1
C4_1 C 0.8061(4) 1.0117(3) -0.0180(3) 0.0299(10) Uani 0.581(7) 1 d D U P D 1
H4A_1 H 0.814261 0.969733 -0.051357 0.045 Uiso 0.581(7) 1 calc R U P D 1
H4B_1 H 0.879483 1.040881 0.019053 0.045 Uiso 0.581(7) 1 calc R U P D 1
H4C_1 H 0.781188 1.043418 -0.040543 0.045 Uiso 0.581(7) 1 calc R U P D 1
C1_10 C 0.6367(6) 1.0156(5) 0.0237(4) 0.0300(10) Uani 0.419(7) 1 d D U P D 2
H1A_10 H 0.612677 1.034974 -0.011415 0.045 Uiso 0.419(7) 1 calc R U P D 2
H1B_10 H 0.677305 1.057099 0.068178 0.045 Uiso 0.419(7) 1 calc R U P D 2
H1C_10 H 0.569551 0.982038 0.025630 0.045 Uiso 0.419(7) 1 calc R U P D 2
C2_10 C 0.6492(7) 0.9050(3) -0.0620(3) 0.0361(12) Uani 0.419(7) 1 d D U P D 2
H2A_10 H 0.696588 0.900830 -0.090596 0.054 Uiso 0.4186 1 calc . U P D 2
H2B_10 H 0.579783 0.911752 -0.085823 0.054 Uiso 0.4186 1 calc . U P D 2
H2C_10 H 0.628783 0.859526 -0.052983 0.054 Uiso 0.4186 1 calc . U P D 2
C3_10 C 0.7158(4) 0.9725(3) 0.0060(3) 0.0279(8) Uani 0.419(7) 1 d D U P D 2
C4_10 C 0.8121(5) 1.0275(4) -0.0021(4) 0.0302(12) Uani 0.419(7) 1 d D U P D 2
H4A_10 H 0.865808 1.003144 -0.013697 0.045 Uiso 0.419(7) 1 calc R U P D 2
H4B_10 H 0.852037 1.071261 0.040888 0.045 Uiso 0.419(7) 1 calc R U P D 2
H4C_10 H 0.779927 1.043147 -0.038612 0.045 Uiso 0.419(7) 1 calc R U P D 2
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
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
B1 Rh1 C2 75.89(10) . . ?
B1 Rh1 P1 98.09(8) . . ?
C2 Rh1 P1 86.18(7) . . ?
B1 Rh1 P2 103.72(8) . . ?
C2 Rh1 P2 92.49(7) . . ?
P1 Rh1 P2 157.13(2) . . ?
B1 Rh1 Cl1 116.36(8) . . ?
C2 Rh1 Cl1 167.59(7) . . ?
P1 Rh1 Cl1 89.90(3) . . ?
P2 Rh1 Cl1 86.56(3) . . ?
C2 C1 N1 113.5(2) . . ?
C2 C1 C15 122.0(2) . . ?
N1 C1 C15 124.4(2) . . ?
C21 P1 C22 101.14(14) . . ?
C21 P1 C20 101.95(15) . . ?
C22 P1 C20 102.18(14) . . ?
C21 P1 Rh1 123.90(10) . . ?
C22 P1 Rh1 102.61(10) . . ?
C20 P1 Rh1 121.17(10) . . ?
B1 N1 C1 110.20(19) . . ?
B1 N1 C3_10 129.5(3) . . ?
C1 N1 C3_10 120.1(3) . . ?
B1 N1 C3_1 124.7(2) . . ?
C1 N1 C3_1 125.1(2) . . ?
N1 B1 C3 129.7(2) . . ?
N1 B1 Rh1 117.32(17) . . ?
C3 B1 Rh1 112.57(16) . . ?
C27 Rh2 B2 75.81(9) . . ?
C27 Rh2 P3 90.04(6) . . ?
B2 Rh2 P3 97.41(7) . . ?
C27 Rh2 P4 87.00(6) . . ?
B2 Rh2 P4 99.30(7) . . ?
P3 Rh2 P4 161.75(2) . . ?
C27 Rh2 Cl2 158.48(6) . . ?
B2 Rh2 Cl2 125.67(7) . . ?
P3 Rh2 Cl2 88.37(3) . . ?
P4 Rh2 Cl2 87.83(3) . . ?
C1 C2 C12 123.0(2) . . ?
C1 C2 Rh1 119.59(18) . . ?
C12 C2 Rh1 117.40(18) . . ?
C24 P2 C23 103.02(13) . . ?
C24 P2 C25 103.75(12) . . ?
C23 P2 C25 100.88(13) . . ?
C24 P2 Rh1 118.73(9) . . ?
C23 P2 Rh1 123.75(9) . . ?
C25 P2 Rh1 103.57(9) . . ?
B2 N2 C26 109.97(17) . . ?
B2 N2 C41 128.59(18) . . ?
C26 N2 C41 121.16(18) . . ?
N2 B2 C40 126.83(19) . . ?
N2 B2 Rh2 117.65(16) . . ?
C40 B2 Rh2 115.17(15) . . ?
C52 Rh3 B3 75.85(9) . . ?
C52 Rh3 P5 86.66(7) . . ?
B3 Rh3 P5 95.67(7) . . ?
C52 Rh3 P6 90.46(7) . . ?
B3 Rh3 P6 100.53(8) . . ?
P5 Rh3 P6 162.32(2) . . ?
C52 Rh3 Cl3 159.69(6) . . ?
B3 Rh3 Cl3 124.37(7) . . ?
P5 Rh3 Cl3 89.09(3) . . ?
P6 Rh3 Cl3 87.59(3) . . ?
C8 C3 C4 117.5(2) . . ?
C8 C3 B1 119.5(2) . . ?
C4 C3 B1 122.9(2) . . ?
C48 P3 C50 105.55(13) . . ?
C48 P3 C49 102.95(12) . . ?
C50 P3 C49 100.74(13) . . ?
C48 P3 Rh2 116.93(9) . . ?
C50 P3 Rh2 120.35(10) . . ?
C49 P3 Rh2 107.79(9) . . ?
C51 N3 B3 109.92(17) . . ?
C51 N3 C66 123.93(18) . . ?
B3 N3 C66 126.15(18) . . ?
N3 B3 C53 125.5(2) . . ?
N3 B3 Rh3 116.71(16) . . ?
C53 B3 Rh3 117.37(16) . . ?
C73 P5 C74 101.88(13) . . ?
C73 P5 C75 103.00(13) . . ?
C74 P5 C75 102.08(13) . . ?
C73 P5 Rh3 121.79(9) . . ?
C74 P5 Rh3 121.20(9) . . ?
C75 P5 Rh3 103.83(9) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C45 P4 C47 104.47(18) . . ?
C45 P4 C46 101.07(17) . . ?
C47 P4 C46 100.72(14) . . ?
C45 P4 Rh2 120.43(10) . . ?
C47 P4 Rh2 104.00(10) . . ?
C46 P4 Rh2 123.13(10) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 C9 118.7(2) . . ?
C3 C4 C9 120.5(2) . . ?
C71 P6 C70 104.43(13) . . ?
C71 P6 C72 103.11(13) . . ?
C70 P6 C72 101.29(12) . . ?
C71 P6 Rh3 117.59(9) . . ?
C70 P6 Rh3 120.14(9) . . ?
C72 P6 Rh3 107.84(9) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C10 121.6(3) . . ?
C5 C6 C10 120.6(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 C11 118.4(2) . . ?
C3 C8 C11 121.5(2) . . ?
C6 C7 C8 122.1(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C2 176.0(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 C14 178.8(5) . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C27 C37 123.9(2) . . ?
C26 C27 Rh2 120.61(16) . . ?
C37 C27 Rh2 115.35(16) . . ?
C27 C26 N2 113.62(19) . . ?
C27 C26 C36 121.9(2) . . ?
N2 C26 C36 123.63(19) . . ?
C29 C28 C40 120.7(2) . . ?
C29 C28 C33 118.5(2) . . ?
C40 C28 C33 120.8(2) . . ?
C28 C29 C30 121.8(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 117.7(2) . . ?
C31 C30 C34 121.6(3) . . ?
C29 C30 C34 120.7(3) . . ?
C30 C31 C32 122.3(2) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C40 120.1(2) . . ?
C31 C32 C35 116.8(2) . . ?
C40 C32 C35 123.1(2) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C27 175.0(2) . . ?
C37 C38 C39 179.1(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C40 C32 117.4(2) . . ?
C28 C40 B2 122.6(2) . . ?
C32 C40 B2 120.0(2) . . ?
N2 C41 C43 110.55(18) . . ?
N2 C41 C44 110.14(18) . . ?
C43 C41 C44 106.1(2) . . ?
N2 C41 C42 111.92(19) . . ?
C43 C41 C42 107.48(19) . . ?
C44 C41 C42 110.5(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P4 C45 H45A 109.5 . . ?
P4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
P4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P4 C46 H46A 109.5 . . ?
P4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
P4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P4 C47 H47A 109.5 . . ?
P4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
P4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P3 C48 H48A 109.5 . . ?
P3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
P3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P3 C49 H49A 109.5 . . ?
P3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
P3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P3 C50 H50A 109.5 . . ?
P3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
P3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N3 113.39(19) . . ?
C52 C51 C62 122.5(2) . . ?
N3 C51 C62 123.68(19) . . ?
C51 C52 C63 123.9(2) . . ?
C51 C52 Rh3 120.13(16) . . ?
C63 C52 Rh3 115.92(16) . . ?
C54 C53 C58 117.4(2) . . ?
C54 C53 B3 120.1(2) . . ?
C58 C53 B3 122.5(2) . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 C59 116.9(2) . . ?
C53 C54 C59 123.0(2) . . ?
C56 C55 C54 122.4(3) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 117.6(2) . . ?
C55 C56 C60 121.6(3) . . ?
C57 C56 C60 120.8(3) . . ?
C56 C57 C58 122.1(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C53 120.5(2) . . ?
C57 C58 C61 118.9(2) . . ?
C53 C58 C61 120.7(2) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C62 H62A 109.5 . . ?
C51 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C51 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C52 175.7(2) . . ?
C63 C64 C65 178.1(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C66 C68 110.55(18) . . ?
N3 C66 C69 109.24(18) . . ?
C68 C66 C69 108.84(19) . . ?
N3 C66 C67 112.34(18) . . ?
C68 C66 C67 109.87(19) . . ?
C69 C66 C67 105.83(19) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P6 C70 H70A 109.5 . . ?
P6 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
P6 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P6 C71 H71A 109.5 . . ?
P6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
P6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P6 C72 H72A 109.5 . . ?
P6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
P6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P5 C73 H73A 109.5 . . ?
P5 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
P5 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
P5 C74 H74A 109.5 . . ?
P5 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
P5 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P5 C75 H75A 109.5 . . ?
P5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
P5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C2_3 C1_3 C3_3 120.7(4) . 2_565 ?
C2_3 C1_3 H1_3 119.6 . . ?
C3_3 C1_3 H1_3 119.6 2_565 . ?
C3_3 C2_3 C1_3 118.9(4) . . ?
C3_3 C2_3 H2_3 120.5 . . ?
C1_3 C2_3 H2_3 120.5 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C1_3 C3_3 H3_3 119.8 2_565 . ?
C6_4 C1_4 C2_4 115.0(5) . . ?
C6_4 C1_4 H1_4 122.5 . . ?
C2_4 C1_4 H1_4 122.5 . . ?
C3_4 C2_4 C1_4 113.9(5) . . ?
C3_4 C2_4 H2_4 123.1 . . ?
C1_4 C2_4 H2_4 123.1 . . ?
C4_4 C3_4 C2_4 123.0(5) . . ?
C4_4 C3_4 H3_4 118.5 . . ?
C2_4 C3_4 H3_4 118.5 . . ?
C5_4 C4_4 C3_4 121.4(5) . . ?
C5_4 C4_4 H4_4 119.3 . . ?
C3_4 C4_4 H4_4 119.3 . . ?
C6_4 C5_4 C4_4 117.9(6) . . ?
C6_4 C5_4 H5_4 121.0 . . ?
C4_4 C5_4 H5_4 121.0 . . ?
C5_4 C6_4 C1_4 128.6(6) . . ?
C5_4 C6_4 H6_4 115.7 . . ?
C1_4 C6_4 H6_4 115.7 . . ?
C2_5 C1_5 C6_5 119.9(4) . . ?
C2_5 C1_5 H1_5 120.0 . . ?
C6_5 C1_5 H1_5 120.0 . . ?
C3_5 C2_5 C1_5 119.8(4) . . ?
C3_5 C2_5 H2_5 120.1 . . ?
C1_5 C2_5 H2_5 120.1 . . ?
C2_5 C3_5 C4_5 120.8(4) . . ?
C2_5 C3_5 H3_5 119.6 . . ?
C4_5 C3_5 H3_5 119.6 . . ?
C5_5 C4_5 C3_5 121.0(4) . . ?
C5_5 C4_5 H4_5 119.5 . . ?
C3_5 C4_5 H4_5 119.5 . . ?
C4_5 C5_5 C6_5 119.6(4) . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C5_5 C6_5 C1_5 118.9(4) . . ?
C5_5 C6_5 H6_5 120.5 . . ?
C1_5 C6_5 H6_5 120.5 . . ?
C3_1 C1_1 H1A_1 109.5 . . ?
C3_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C3_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 H2A_1 109.5 . . ?
C3_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C3_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C4_1 C3_1 N1 112.1(4) . . ?
C4_1 C3_1 C2_1 109.8(3) . . ?
N1 C3_1 C2_1 109.2(3) . . ?
C4_1 C3_1 C1_1 105.5(3) . . ?
N1 C3_1 C1_1 111.0(3) . . ?
C2_1 C3_1 C1_1 109.2(4) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C3_10 C1_10 H1A_10 109.5 . . ?
C3_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C3_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C3_10 C2_10 H2A_10 109.5 . . ?
C3_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C3_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
N1 C3_10 C1_10 109.0(4) . . ?
N1 C3_10 C4_10 108.9(5) . . ?
C1_10 C3_10 C4_10 105.4(3) . . ?
N1 C3_10 C2_10 114.1(4) . . ?
C1_10 C3_10 C2_10 109.0(4) . . ?
C4_10 C3_10 C2_10 110.0(3) . . ?
C3_10 C4_10 H4A_10 109.5 . . ?
C3_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C3_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 B1 2.010(3) . ?
Rh1 C2 2.013(2) . ?
Rh1 P1 2.3078(8) . ?
Rh1 P2 2.3167(8) . ?
Rh1 Cl1 2.4320(8) . ?
C1 C2 1.350(3) . ?
C1 N1 1.432(3) . ?
C1 C15 1.505(3) . ?
P1 C21 1.817(3) . ?
P1 C22 1.818(3) . ?
P1 C20 1.822(3) . ?
N1 B1 1.429(3) . ?
N1 C3_10 1.495(6) . ?
N1 C3_1 1.522(5) . ?
B1 C3 1.588(3) . ?
Rh2 C27 2.008(2) . ?
Rh2 B2 2.027(2) . ?
Rh2 P3 2.3034(7) . ?
Rh2 P4 2.3088(7) . ?
Rh2 Cl2 2.4458(8) . ?
C2 C12 1.425(3) . ?
P2 C24 1.813(3) . ?
P2 C23 1.814(3) . ?
P2 C25 1.819(2) . ?
N2 B2 1.433(3) . ?
N2 C26 1.434(3) . ?
N2 C41 1.502(3) . ?
B2 C40 1.593(3) . ?
Rh3 C52 2.011(2) . ?
Rh3 B3 2.019(2) . ?
Rh3 P5 2.3044(8) . ?
Rh3 P6 2.3152(8) . ?
Rh3 Cl3 2.4479(8) . ?
C3 C8 1.406(3) . ?
C3 C4 1.414(3) . ?
P3 C48 1.812(3) . ?
P3 C50 1.814(3) . ?
P3 C49 1.821(2) . ?
N3 C51 1.428(3) . ?
N3 B3 1.437(3) . ?
N3 C66 1.506(3) . ?
B3 C53 1.594(3) . ?
P5 C73 1.807(2) . ?
P5 C74 1.815(3) . ?
P5 C75 1.822(2) . ?
C5 C6 1.384(4) . ?
C5 C4 1.390(3) . ?
C5 H5 0.9500 . ?
P4 C45 1.798(3) . ?
P4 C47 1.809(3) . ?
P4 C46 1.820(3) . ?
C4 C9 1.504(4) . ?
P6 C71 1.814(3) . ?
P6 C70 1.816(3) . ?
P6 C72 1.824(3) . ?
C6 C7 1.384(4) . ?
C6 C10 1.515(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C7 1.402(3) . ?
C8 C11 1.506(4) . ?
C7 H7 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.198(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.480(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 C26 1.350(3) . ?
C27 C37 1.423(3) . ?
C26 C36 1.503(3) . ?
C28 C29 1.391(3) . ?
C28 C40 1.412(3) . ?
C28 C33 1.502(3) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 C34 1.516(3) . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
C32 C40 1.415(3) . ?
C32 C35 1.506(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.197(3) . ?
C38 C39 1.467(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C43 1.529(3) . ?
C41 C44 1.538(3) . ?
C41 C42 1.539(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.350(3) . ?
C51 C62 1.510(3) . ?
C52 C63 1.424(3) . ?
C53 C54 1.412(3) . ?
C53 C58 1.419(3) . ?
C54 C55 1.401(3) . ?
C54 C59 1.511(4) . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(4) . ?
C56 C60 1.512(4) . ?
C57 C58 1.391(3) . ?
C57 H57 0.9500 . ?
C58 C61 1.496(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.197(3) . ?
C64 C65 1.468(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.527(3) . ?
C66 C69 1.532(3) . ?
C66 C67 1.540(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C1_3 C2_3 1.376(5) . ?
C1_3 C3_3 1.380(5) 2_565 ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.375(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 H3_3 0.9500 . ?
C1_4 C6_4 1.339(7) . ?
C1_4 C2_4 1.520(7) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.377(6) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.363(7) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.332(7) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.281(7) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.367(5) . ?
C1_5 C6_5 1.396(5) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.353(5) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.362(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.348(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.387(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_1 C3_1 1.536(5) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.539(5) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.538(4) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_10 C3_10 1.536(5) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C3_10 1.539(5) . ?
C2_10 H2A_10 0.9799 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 C4_10 1.538(4) . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 B1 -8.2(3) . . . . ?
C15 C1 N1 B1 170.1(2) . . . . ?
C2 C1 N1 C3_10 176.4(3) . . . . ?
C15 C1 N1 C3_10 -5.3(4) . . . . ?
C2 C1 N1 C3_1 170.9(3) . . . . ?
C15 C1 N1 C3_1 -10.8(4) . . . . ?
C1 N1 B1 C3 -153.4(2) . . . . ?
C3_10 N1 B1 C3 21.4(5) . . . . ?
C3_1 N1 B1 C3 27.4(4) . . . . ?
C1 N1 B1 Rh1 19.1(3) . . . . ?
C3_10 N1 B1 Rh1 -166.1(3) . . . . ?
C3_1 N1 B1 Rh1 -160.0(2) . . . . ?
N1 C1 C2 C12 176.9(2) . . . . ?
C15 C1 C2 C12 -1.4(4) . . . . ?
N1 C1 C2 Rh1 -5.9(3) . . . . ?
C15 C1 C2 Rh1 175.74(18) . . . . ?
C26 N2 B2 C40 -155.7(2) . . . . ?
C41 N2 B2 C40 30.3(4) . . . . ?
C26 N2 B2 Rh2 17.1(2) . . . . ?
C41 N2 B2 Rh2 -156.76(17) . . . . ?
N1 B1 C3 C8 70.7(3) . . . . ?
Rh1 B1 C3 C8 -102.1(2) . . . . ?
N1 B1 C3 C4 -113.1(3) . . . . ?
Rh1 B1 C3 C4 74.1(2) . . . . ?
C51 N3 B3 C53 150.3(2) . . . . ?
C66 N3 B3 C53 -30.2(3) . . . . ?
C51 N3 B3 Rh3 -22.4(2) . . . . ?
C66 N3 B3 Rh3 157.04(17) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C6 C5 C4 C9 -180.0(2) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
B1 C3 C4 C5 -175.9(2) . . . . ?
C8 C3 C4 C9 -179.2(2) . . . . ?
B1 C3 C4 C9 4.6(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C4 C5 C6 C10 179.4(2) . . . . ?
C4 C3 C8 C7 -0.8(3) . . . . ?
B1 C3 C8 C7 175.6(2) . . . . ?
C4 C3 C8 C11 177.7(2) . . . . ?
B1 C3 C8 C11 -5.9(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C10 C6 C7 C8 -179.9(2) . . . . ?
C3 C8 C7 C6 0.5(4) . . . . ?
C11 C8 C7 C6 -178.1(2) . . . . ?
C37 C27 C26 N2 176.2(2) . . . . ?
Rh2 C27 C26 N2 0.0(3) . . . . ?
C37 C27 C26 C36 6.3(3) . . . . ?
Rh2 C27 C26 C36 -169.95(17) . . . . ?
B2 N2 C26 C27 -10.7(3) . . . . ?
C41 N2 C26 C27 163.77(19) . . . . ?
B2 N2 C26 C36 159.1(2) . . . . ?
C41 N2 C26 C36 -26.4(3) . . . . ?
C40 C28 C29 C30 1.0(3) . . . . ?
C33 C28 C29 C30 -179.6(2) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
C28 C29 C30 C34 179.4(2) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C34 C30 C31 C32 179.5(2) . . . . ?
C30 C31 C32 C40 1.1(3) . . . . ?
C30 C31 C32 C35 -177.9(2) . . . . ?
C29 C28 C40 C32 0.4(3) . . . . ?
C33 C28 C40 C32 -179.0(2) . . . . ?
C29 C28 C40 B2 -179.2(2) . . . . ?
C33 C28 C40 B2 1.4(3) . . . . ?
C31 C32 C40 C28 -1.4(3) . . . . ?
C35 C32 C40 C28 177.5(2) . . . . ?
C31 C32 C40 B2 178.2(2) . . . . ?
C35 C32 C40 B2 -2.9(3) . . . . ?
N2 B2 C40 C28 -116.1(3) . . . . ?
Rh2 B2 C40 C28 70.8(2) . . . . ?
N2 B2 C40 C32 64.3(3) . . . . ?
Rh2 B2 C40 C32 -108.7(2) . . . . ?
B2 N2 C41 C43 3.2(3) . . . . ?
C26 N2 C41 C43 -170.08(19) . . . . ?
B2 N2 C41 C44 120.1(2) . . . . ?
C26 N2 C41 C44 -53.2(3) . . . . ?
B2 N2 C41 C42 -116.5(2) . . . . ?
C26 N2 C41 C42 70.2(3) . . . . ?
B3 N3 C51 C52 14.1(3) . . . . ?
C66 N3 C51 C52 -165.4(2) . . . . ?
B3 N3 C51 C62 -158.2(2) . . . . ?
C66 N3 C51 C62 22.3(3) . . . . ?
N3 C51 C52 C63 -177.7(2) . . . . ?
C62 C51 C52 C63 -5.3(4) . . . . ?
N3 C51 C52 Rh3 -0.2(3) . . . . ?
C62 C51 C52 Rh3 172.15(17) . . . . ?
N3 B3 C53 C54 -66.3(3) . . . . ?
Rh3 B3 C53 C54 106.4(2) . . . . ?
N3 B3 C53 C58 114.7(3) . . . . ?
Rh3 B3 C53 C58 -72.6(3) . . . . ?
C58 C53 C54 C55 -0.3(3) . . . . ?
B3 C53 C54 C55 -179.4(2) . . . . ?
C58 C53 C54 C59 178.6(2) . . . . ?
B3 C53 C54 C59 -0.5(3) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C59 C54 C55 C56 -179.2(2) . . . . ?
C54 C55 C56 C57 0.3(4) . . . . ?
C54 C55 C56 C60 -179.6(3) . . . . ?
C55 C56 C57 C58 0.3(4) . . . . ?
C60 C56 C57 C58 -179.9(3) . . . . ?
C56 C57 C58 C53 -0.9(4) . . . . ?
C56 C57 C58 C61 -179.8(2) . . . . ?
C54 C53 C58 C57 0.8(3) . . . . ?
B3 C53 C58 C57 179.9(2) . . . . ?
C54 C53 C58 C61 179.7(2) . . . . ?
B3 C53 C58 C61 -1.2(3) . . . . ?
C51 N3 C66 C68 -92.0(2) . . . . ?
B3 N3 C66 C68 88.6(3) . . . . ?
C51 N3 C66 C69 148.2(2) . . . . ?
B3 N3 C66 C69 -31.1(3) . . . . ?
C51 N3 C66 C67 31.1(3) . . . . ?
B3 N3 C66 C67 -148.3(2) . . . . ?
C3_3 C1_3 C2_3 C3_3 0.0(6) 2_565 . . . ?
C1_3 C2_3 C3_3 C1_3 0.0(6) . . . 2_565 ?
C6_4 C1_4 C2_4 C3_4 0.6(6) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.0(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -4.4(8) . . . . ?
C4_4 C5_4 C6_4 C1_4 5.4(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 -3.5(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.7(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.3(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.5(5) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.5(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.5(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.6(5) . . . . ?
B1 N1 C3_1 C4_1 140.2(3) . . . . ?
C1 N1 C3_1 C4_1 -38.8(4) . . . . ?
B1 N1 C3_1 C2_1 -97.9(4) . . . . ?
C1 N1 C3_1 C2_1 83.1(4) . . . . ?
B1 N1 C3_1 C1_1 22.5(5) . . . . ?
C1 N1 C3_1 C1_1 -156.5(3) . . . . ?
B1 N1 C3_10 C1_10 5.2(5) . . . . ?
C1 N1 C3_10 C1_10 179.6(4) . . . . ?
B1 N1 C3_10 C4_10 119.7(4) . . . . ?
C1 N1 C3_10 C4_10 -65.9(5) . . . . ?
B1 N1 C3_10 C2_10 -116.9(4) . . . . ?
C1 N1 C3_10 C2_10 57.5(5) . . . . ?
