#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:17:06 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558761.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_1558761
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         'C39 H56 B Cl N P Rh'
_chemical_formula_sum            'C39 H56 B Cl N P Rh'
_chemical_formula_weight         718.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 102.644(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.735(7)
_cell_length_b                   25.249(11)
_cell_length_c                   8.208(4)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.23
_cell_volume                     3789(3)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (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                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            35085
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.114
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+0.8474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6264
_reflns_number_total             7762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02283g2.cif
_cod_data_source_block           test_a_CCDC10
_cod_original_cell_volume        3788(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558761
_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   0.922
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Rh1 Rh 0.23736(2) 0.51489(2) 0.72436(2) 0.01140(5) Uani 1 1 d . . . . .
P2 P 0.30435(3) 0.46312(2) 0.58225(6) 0.01435(12) Uani 1 1 d . . . . .
B4 B 0.22422(13) 0.60286(9) 0.6815(3) 0.0151(5) Uani 1 1 d . . . . .
Cl3 Cl 0.26386(3) 0.46607(2) 0.97307(6) 0.02232(12) Uani 1 1 d . . . . .
N5 N 0.16710(9) 0.57642(6) 0.76393(19) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.19423(11) 0.56918(7) 0.5265(2) 0.0140(4) Uani 1 1 d . . . . .
H6 H 0.197574 0.571691 0.406784 0.017 Uiso 1 1 calc R U . . .
C7 C 0.14049(11) 0.54823(7) 0.6092(2) 0.0134(4) Uani 1 1 d . . . . .
C9 C 0.01326(11) 0.55046(8) 0.4489(2) 0.0164(4) Uani 1 1 d . . . . .
H9 H 0.022442 0.585168 0.413793 0.020 Uiso 1 1 calc R U . . .
C8 C 0.06877(11) 0.52259(7) 0.5536(2) 0.0145(4) Uani 1 1 d . . . . .
C11 C 0.13023(12) 0.59052(8) 0.9012(2) 0.0185(5) Uani 1 1 d . . . . .
C10 C -0.05508(12) 0.52829(8) 0.3953(2) 0.0169(5) Uani 1 1 d . . . . .
H10 H -0.092774 0.547691 0.323716 0.020 Uiso 1 1 calc R U . . .
C12 C 0.08632(13) 0.54450(8) 0.9487(3) 0.0243(5) Uani 1 1 d . . . . .
H12A H 0.043722 0.537767 0.857949 0.036 Uiso 1 1 calc R U . . .
H12B H 0.069877 0.553359 1.050802 0.036 Uiso 1 1 calc R U . . .
H12C H 0.117114 0.512748 0.967917 0.036 Uiso 1 1 calc R U . . .
C13 C 0.08118(14) 0.63829(9) 0.8421(3) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.111076 0.667676 0.816432 0.044 Uiso 1 1 calc R U . . .
H13B H 0.056460 0.649073 0.930369 0.044 Uiso 1 1 calc R U . . .
H13C H 0.044590 0.628715 0.741692 0.044 Uiso 1 1 calc R U . . .
C14 C 0.19098(13) 0.60518(9) 1.0508(3) 0.0255(5) Uani 1 1 d . . . . .
H14A H 0.220589 0.633853 1.019515 0.038 Uiso 1 1 calc R U . . .
H14B H 0.222034 0.574192 1.085978 0.038 Uiso 1 1 calc R U . . .
H14C H 0.169321 0.616907 1.143099 0.038 Uiso 1 1 calc R U . . .
C15 C 0.27111(11) 0.65364(8) 0.7350(2) 0.0155(4) Uani 1 1 d . . . . .
C16 C 0.24496(12) 0.70136(8) 0.6539(3) 0.0188(5) Uani 1 1 d . . . . .
C17 C 0.28205(13) 0.74853(8) 0.7010(3) 0.0221(5) Uani 1 1 d . . . . .
H17 H 0.263570 0.780331 0.645609 0.026 Uiso 1 1 calc R U . . .
C18 C 0.34460(13) 0.75071(8) 0.8252(3) 0.0219(5) Uani 1 1 d . . . . .
C19 C 0.37120(12) 0.70356(8) 0.9020(3) 0.0193(5) Uani 1 1 d . . . . .
H19 H 0.414780 0.704191 0.986851 0.023 Uiso 1 1 calc R U . . .
C20 C 0.33614(12) 0.65551(8) 0.8589(2) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.17732(13) 0.70282(9) 0.5157(3) 0.0282(6) Uani 1 1 d . . . . .
H21A H 0.165777 0.739616 0.481957 0.042 Uiso 1 1 calc R U . . .
H21B H 0.136262 0.687225 0.555074 0.042 Uiso 1 1 calc R U . . .
H21C H 0.185893 0.682558 0.419898 0.042 Uiso 1 1 calc R U . . .
C22 C 0.38276(15) 0.80267(8) 0.8777(3) 0.0334(6) Uani 1 1 d . . . . .
H22A H 0.435064 0.799042 0.880135 0.050 Uiso 1 1 calc R U . . .
H22B H 0.376203 0.812283 0.989183 0.050 Uiso 1 1 calc R U . . .
H22C H 0.361774 0.830371 0.797887 0.050 Uiso 1 1 calc R U . . .
C23 C 0.37018(12) 0.60597(8) 0.9461(3) 0.0226(5) Uani 1 1 d . . . . .
H23A H 0.332746 0.578392 0.937673 0.034 Uiso 1 1 calc R U . . .
H23B H 0.390663 0.613836 1.064017 0.034 Uiso 1 1 calc R U . . .
H23C H 0.409215 0.593562 0.893232 0.034 Uiso 1 1 calc R U . . .
C24 C 0.24995(13) 0.41059(8) 0.4555(3) 0.0228(5) Uani 1 1 d . . . . .
H24 H 0.282151 0.392009 0.391391 0.027 Uiso 1 1 calc R U . . .
C25 C 0.22420(14) 0.36987(9) 0.5689(3) 0.0316(6) Uani 1 1 d . . . . .
H25A H 0.196328 0.387872 0.640611 0.047 Uiso 1 1 calc R U . . .
H25B H 0.266784 0.352270 0.638438 0.047 Uiso 1 1 calc R U . . .
H25C H 0.193044 0.343455 0.500070 0.047 Uiso 1 1 calc R U . . .
C26 C 0.18490(13) 0.43330(9) 0.3312(3) 0.0282(5) Uani 1 1 d . . . . .
H26A H 0.202332 0.457468 0.254917 0.042 Uiso 1 1 calc R U . . .
H26B H 0.153348 0.452672 0.391366 0.042 Uiso 1 1 calc R U . . .
H26C H 0.157081 0.404405 0.267134 0.042 Uiso 1 1 calc R U . . .
C27 C 0.37841(12) 0.42611(8) 0.7237(3) 0.0205(5) Uani 1 1 d . . . . .
H27 H 0.354065 0.408427 0.806094 0.025 Uiso 1 1 calc R U . . .
C28 C 0.41659(14) 0.38115(9) 0.6496(3) 0.0317(6) Uani 1 1 d . . . . .
H28A H 0.379718 0.358733 0.578648 0.048 Uiso 1 1 calc R U . . .
H28B H 0.445459 0.359801 0.740207 0.048 Uiso 1 1 calc R U . . .
H28C H 0.448929 0.396245 0.582602 0.048 Uiso 1 1 calc R U . . .
C29 C 0.43417(12) 0.46343(9) 0.8271(3) 0.0251(5) Uani 1 1 d . . . . .
H29A H 0.463510 0.479784 0.755397 0.038 Uiso 1 1 calc R U . . .
H29B H 0.466254 0.443480 0.916477 0.038 Uiso 1 1 calc R U . . .
H29C H 0.408684 0.491076 0.875986 0.038 Uiso 1 1 calc R U . . .
C30 C 0.34304(12) 0.50126(8) 0.4288(3) 0.0182(5) Uani 1 1 d . . . . .
H30 H 0.300574 0.509948 0.335625 0.022 Uiso 1 1 calc R U . . .
C31 C 0.37568(13) 0.55461(8) 0.4956(3) 0.0228(5) Uani 1 1 d . . . . .
H31A H 0.388762 0.574863 0.404539 0.034 Uiso 1 1 calc R U . . .
H31B H 0.419549 0.548628 0.583634 0.034 Uiso 1 1 calc R U . . .
H31C H 0.339635 0.574493 0.541373 0.034 Uiso 1 1 calc R U . . .
C32 C 0.39719(13) 0.47121(8) 0.3481(3) 0.0232(5) Uani 1 1 d . . . . .
H32A H 0.377108 0.436287 0.311399 0.035 Uiso 1 1 calc R U . . .
H32B H 0.443599 0.466887 0.429616 0.035 Uiso 1 1 calc R U . . .
H32C H 0.405583 0.491193 0.251696 0.035 Uiso 1 1 calc R U . . .
C33 C 0.54211(15) 0.69339(11) 0.7579(3) 0.0380(6) Uani 1 1 d . . . . .
H33 H 0.490704 0.690170 0.746088 0.046 Uiso 1 1 calc R U . . .
C34 C 0.57056(15) 0.73372(10) 0.6773(3) 0.0373(6) Uani 1 1 d . . . . .
H34 H 0.538644 0.758301 0.610143 0.045 Uiso 1 1 calc R U . . .
C35 C 0.64451(15) 0.73825(9) 0.6942(3) 0.0335(6) Uani 1 1 d . . . . .
H35 H 0.663913 0.765947 0.638526 0.040 Uiso 1 1 calc R U . . .
C36 C 0.69083(14) 0.70283(9) 0.7914(3) 0.0290(5) Uani 1 1 d . . . . .
H36 H 0.742216 0.706084 0.803123 0.035 Uiso 1 1 calc R U . . .
C37 C 0.66282(15) 0.66258(8) 0.8721(3) 0.0289(6) Uani 1 1 d . . . . .
H37 H 0.694905 0.638067 0.939100 0.035 Uiso 1 1 calc R U . . .
C38 C 0.58871(15) 0.65787(9) 0.8557(3) 0.0336(6) Uani 1 1 d . . . . .
H38 H 0.569439 0.630166 0.911541 0.040 Uiso 1 1 calc R U . . .
C39 C 0.05942(14) 0.35232(9) 0.8772(3) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.047257 0.385526 0.918401 0.031 Uiso 1 1 calc R U . . .
C40 C 0.13110(14) 0.33702(9) 0.9027(3) 0.0298(6) Uani 1 1 d . . . . .
H40 H 0.168688 0.359556 0.961292 0.036 Uiso 1 1 calc R U . . .
C41 C 0.14858(15) 0.28855(11) 0.8428(3) 0.0402(7) Uani 1 1 d . . . . .
H41 H 0.198242 0.277681 0.860915 0.048 Uiso 1 1 calc R U . . .
C42 C 0.09439(16) 0.25627(10) 0.7576(3) 0.0442(7) Uani 1 1 d . . . . .
H42 H 0.106554 0.223093 0.716218 0.053 Uiso 1 1 calc R U . . .
C43 C 0.02222(16) 0.27175(10) 0.7315(3) 0.0381(6) Uani 1 1 d . . . . .
H43 H -0.015357 0.249381 0.672014 0.046 Uiso 1 1 calc R U . . .
C44 C 0.00489(14) 0.31975(10) 0.7921(3) 0.0314(6) Uani 1 1 d . . . . .
H44 H -0.044808 0.330438 0.775238 0.038 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -1.00 0.0250
-1.00 -1.00 1.00 0.0540
3.00 -1.00 -1.00 0.0200
-3.00 1.00 1.00 0.0170
2.00 1.00 0.00 0.0300
-1.00 -2.00 -1.00 0.0200
1.00 -2.00 0.00 0.0520
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
C7 Rh1 N5 40.80(7) . . ?
C7 Rh1 C6 40.01(7) . . ?
N5 Rh1 C6 60.04(7) . . ?
C7 Rh1 B4 57.60(8) . . ?
N5 Rh1 B4 41.13(7) . . ?
C6 Rh1 B4 40.65(8) . . ?
C7 Rh1 P2 122.00(6) . . ?
N5 Rh1 P2 157.88(4) . . ?
C6 Rh1 P2 97.84(6) . . ?
B4 Rh1 P2 122.29(6) . . ?
C7 Rh1 Cl3 128.26(6) . . ?
N5 Rh1 Cl3 105.90(5) . . ?
C6 Rh1 Cl3 165.78(6) . . ?
B4 Rh1 Cl3 130.51(6) . . ?
P2 Rh1 Cl3 96.19(3) . . ?
C24 P2 C30 103.89(10) . . ?
C24 P2 C27 103.63(10) . . ?
C30 P2 C27 109.67(10) . . ?
C24 P2 Rh1 113.49(8) . . ?
C30 P2 Rh1 112.78(7) . . ?
C27 P2 Rh1 112.68(7) . . ?
C6 B4 N5 87.73(16) . . ?
C6 B4 C15 140.44(19) . . ?
N5 B4 C15 129.44(18) . . ?
C6 B4 C7 43.67(11) . . ?
N5 B4 C7 44.12(10) . . ?
C15 B4 C7 165.75(18) . . ?
C6 B4 Rh1 65.80(11) . . ?
N5 B4 Rh1 64.30(10) . . ?
C15 B4 Rh1 136.86(16) . . ?
C7 B4 Rh1 55.92(8) . . ?
C7 N5 C11 130.90(17) . . ?
C7 N5 B4 88.09(15) . . ?
C11 N5 B4 135.43(16) . . ?
C7 N5 Rh1 66.96(10) . . ?
C11 N5 Rh1 134.62(13) . . ?
B4 N5 Rh1 74.57(11) . . ?
C7 C6 B4 88.81(16) . . ?
C7 C6 Rh1 65.94(11) . . ?
B4 C6 Rh1 73.55(12) . . ?
C7 C6 H6 133.7 . . ?
B4 C6 H6 133.7 . . ?
Rh1 C6 H6 133.7 . . ?
C6 C7 N5 95.25(16) . . ?
C6 C7 C8 134.75(18) . . ?
N5 C7 C8 127.23(17) . . ?
C6 C7 Rh1 74.05(12) . . ?
N5 C7 Rh1 72.24(10) . . ?
C8 C7 Rh1 128.52(13) . . ?
C6 C7 B4 47.52(12) . . ?
N5 C7 B4 47.79(11) . . ?
C8 C7 B4 164.36(16) . . ?
Rh1 C7 B4 66.48(9) . . ?
C10 C9 C8 120.65(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C8 C10 119.47(19) . 3_566 ?
C9 C8 C7 118.61(17) . . ?
C10 C8 C7 121.91(18) 3_566 . ?
N5 C11 C12 112.19(16) . . ?
N5 C11 C14 106.23(17) . . ?
C12 C11 C14 109.17(17) . . ?
N5 C11 C13 107.16(16) . . ?
C12 C11 C13 111.23(19) . . ?
C14 C11 C13 110.75(18) . . ?
C9 C10 C8 119.87(19) . 3_566 ?
C9 C10 H10 120.1 . . ?
C8 C10 H10 120.1 3_566 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.94(19) . . ?
C20 C15 B4 125.14(18) . . ?
C16 C15 B4 116.91(19) . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 C21 118.41(19) . . ?
C15 C16 C21 121.62(19) . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 117.74(19) . . ?
C17 C18 C22 121.3(2) . . ?
C19 C18 C22 121.0(2) . . ?
C18 C19 C20 122.1(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 120.02(19) . . ?
C19 C20 C23 118.40(19) . . ?
C15 C20 C23 121.58(18) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.35(19) . . ?
C26 C24 P2 111.68(15) . . ?
C25 C24 P2 110.34(15) . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
P2 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 110.88(19) . . ?
C29 C27 P2 111.45(14) . . ?
C28 C27 P2 118.27(16) . . ?
C29 C27 H27 105.0 . . ?
C28 C27 H27 105.0 . . ?
P2 C27 H27 105.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 109.93(18) . . ?
C32 C30 P2 115.56(14) . . ?
C31 C30 P2 113.52(14) . . ?
C32 C30 H30 105.6 . . ?
C31 C30 H30 105.6 . . ?
P2 C30 H30 105.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.7(2) . . ?
C38 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 C44 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C44 C39 H39 119.9 . . ?
C39 C40 C41 119.7(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
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 C7 2.036(2) . ?
Rh1 N5 2.1069(17) . ?
Rh1 C6 2.1437(19) . ?
Rh1 B4 2.254(2) . ?
Rh1 P2 2.2990(8) . ?
Rh1 Cl3 2.3429(9) . ?
P2 C24 1.848(2) . ?
P2 C30 1.854(2) . ?
P2 C27 1.855(2) . ?
B4 C6 1.531(3) . ?
B4 N5 1.538(3) . ?
B4 C15 1.562(3) . ?
B4 C7 2.075(3) . ?
N5 C7 1.446(2) . ?
N5 C11 1.488(2) . ?
C6 C7 1.433(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.471(3) . ?
C9 C10 1.378(3) . ?
C9 C8 1.387(3) . ?
C9 H9 0.9500 . ?
C8 C10 1.392(3) 3_566 ?
C11 C12 1.523(3) . ?
C11 C14 1.526(3) . ?
C11 C13 1.529(3) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.407(3) . ?
C15 C16 1.411(3) . ?
C16 C17 1.390(3) . ?
C16 C21 1.505(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C22 1.511(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.511(3) . ?
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 . ?
C24 C26 1.520(3) . ?
C24 C25 1.534(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.520(3) . ?
C27 C28 1.536(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.529(3) . ?
C30 C31 1.530(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.380(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.369(3) . ?
C39 C44 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 H44 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
C6 B4 N5 C7 -2.47(14) . . . . ?
C15 B4 N5 C7 162.7(2) . . . . ?
Rh1 B4 N5 C7 -66.61(10) . . . . ?
C6 B4 N5 C11 -156.6(2) . . . . ?
C15 B4 N5 C11 8.6(4) . . . . ?
C7 B4 N5 C11 -154.1(3) . . . . ?
Rh1 B4 N5 C11 139.3(2) . . . . ?
C6 B4 N5 Rh1 64.14(11) . . . . ?
C15 B4 N5 Rh1 -130.7(2) . . . . ?
C7 B4 N5 Rh1 66.61(10) . . . . ?
N5 B4 C6 C7 2.49(15) . . . . ?
C15 B4 C6 C7 -159.4(3) . . . . ?
Rh1 B4 C6 C7 65.23(10) . . . . ?
N5 B4 C6 Rh1 -62.74(10) . . . . ?
C15 B4 C6 Rh1 135.4(3) . . . . ?
C7 B4 C6 Rh1 -65.23(10) . . . . ?
B4 C6 C7 N5 -2.66(16) . . . . ?
Rh1 C6 C7 N5 69.83(11) . . . . ?
B4 C6 C7 C8 158.6(2) . . . . ?
Rh1 C6 C7 C8 -129.0(2) . . . . ?
B4 C6 C7 Rh1 -72.48(12) . . . . ?
Rh1 C6 C7 B4 72.48(12) . . . . ?
C11 N5 C7 C6 158.71(19) . . . . ?
B4 N5 C7 C6 2.64(15) . . . . ?
Rh1 N5 C7 C6 -71.39(12) . . . . ?
C11 N5 C7 C8 -4.6(3) . . . . ?
B4 N5 C7 C8 -160.66(19) . . . . ?
Rh1 N5 C7 C8 125.31(19) . . . . ?
C11 N5 C7 Rh1 -129.90(19) . . . . ?
B4 N5 C7 Rh1 74.03(11) . . . . ?
C11 N5 C7 B4 156.1(2) . . . . ?
Rh1 N5 C7 B4 -74.03(11) . . . . ?
C10 C9 C8 C10 0.1(3) . . . 3_566 ?
C10 C9 C8 C7 -179.19(18) . . . . ?
C6 C7 C8 C9 -60.3(3) . . . . ?
N5 C7 C8 C9 95.9(2) . . . . ?
Rh1 C7 C8 C9 -167.43(15) . . . . ?
B4 C7 C8 C9 30.5(7) . . . . ?
C6 C7 C8 C10 120.5(2) . . . 3_566 ?
N5 C7 C8 C10 -83.3(3) . . . 3_566 ?
Rh1 C7 C8 C10 13.3(3) . . . 3_566 ?
B4 C7 C8 C10 -148.7(5) . . . 3_566 ?
C7 N5 C11 C12 44.4(3) . . . . ?
B4 N5 C11 C12 -170.9(2) . . . . ?
Rh1 N5 C11 C12 -52.9(3) . . . . ?
C7 N5 C11 C14 163.65(18) . . . . ?
B4 N5 C11 C14 -51.6(3) . . . . ?
Rh1 N5 C11 C14 66.3(2) . . . . ?
C7 N5 C11 C13 -77.9(2) . . . . ?
B4 N5 C11 C13 66.8(3) . . . . ?
Rh1 N5 C11 C13 -175.24(15) . . . . ?
C8 C9 C10 C8 -0.1(3) . . . 3_566 ?
C6 B4 C15 C20 -122.3(3) . . . . ?
N5 B4 C15 C20 81.5(3) . . . . ?
C7 B4 C15 C20 139.0(6) . . . . ?
Rh1 B4 C15 C20 -11.7(3) . . . . ?
C6 B4 C15 C16 59.0(4) . . . . ?
N5 B4 C15 C16 -97.3(3) . . . . ?
C7 B4 C15 C16 -39.8(8) . . . . ?
Rh1 B4 C15 C16 169.49(17) . . . . ?
C20 C15 C16 C17 -2.0(3) . . . . ?
B4 C15 C16 C17 176.90(19) . . . . ?
C20 C15 C16 C21 177.81(19) . . . . ?
B4 C15 C16 C21 -3.3(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C21 C16 C17 C18 -179.5(2) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C18 C22 -178.2(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C22 C18 C19 C20 178.4(2) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C18 C19 C20 C23 178.4(2) . . . . ?
C16 C15 C20 C19 2.1(3) . . . . ?
B4 C15 C20 C19 -176.63(19) . . . . ?
C16 C15 C20 C23 -176.91(19) . . . . ?
B4 C15 C20 C23 4.3(3) . . . . ?
C30 P2 C24 C26 -66.11(17) . . . . ?
C27 P2 C24 C26 179.26(15) . . . . ?
Rh1 P2 C24 C26 56.72(16) . . . . ?
C30 P2 C24 C25 170.77(16) . . . . ?
C27 P2 C24 C25 56.14(18) . . . . ?
Rh1 P2 C24 C25 -66.40(17) . . . . ?
C24 P2 C27 C29 174.07(15) . . . . ?
C30 P2 C27 C29 63.65(17) . . . . ?
Rh1 P2 C27 C29 -62.86(16) . . . . ?
C24 P2 C27 C28 43.83(19) . . . . ?
C30 P2 C27 C28 -66.59(19) . . . . ?
Rh1 P2 C27 C28 166.90(14) . . . . ?
C24 P2 C30 C32 -65.22(18) . . . . ?
C27 P2 C30 C32 45.03(18) . . . . ?
Rh1 P2 C30 C32 171.47(13) . . . . ?
C24 P2 C30 C31 166.44(16) . . . . ?
C27 P2 C30 C31 -83.31(17) . . . . ?
Rh1 P2 C30 C31 43.14(18) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C33 0.2(3) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
C44 C39 C40 C41 -0.1(3) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C39 0.5(4) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
