#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:17:06 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558755.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_1558755
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         'C26 H47 B Cl N P Rh'
_chemical_formula_sum            'C26 H47 B Cl N P Rh'
_chemical_formula_weight         553.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.678(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4198(13)
_cell_length_b                   22.107(5)
_cell_length_c                   15.400(3)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.28
_cell_volume                     2816.9(10)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44962
_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         2.628
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0253
_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)+(0.0194P)²+2.5914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4841
_reflns_number_total             5761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02283g2.cif
_cod_data_source_block           test_a_CCDC4
_cod_original_cell_volume        2816.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558755
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.75742(2) 0.28821(2) 0.38869(2) 0.01047(5) Uani 1 1 d . . . . .
C1 C 0.7501(3) 0.23938(9) 0.27504(13) 0.0161(4) Uani 1 1 d . . . . .
P1 P 0.65152(6) 0.38374(2) 0.38986(3) 0.01315(11) Uani 1 1 d . . . . .
Cl1 Cl 0.96196(6) 0.31134(2) 0.51292(3) 0.01918(11) Uani 1 1 d . . . . .
N1 N 0.81003(19) 0.20023(7) 0.34996(11) 0.0124(3) Uani 1 1 d . . . . .
B1 B 0.6373(3) 0.19437(10) 0.36498(14) 0.0122(5) Uani 1 1 d . . . . .
C5 C 0.5489(2) 0.14613(9) 0.41402(13) 0.0116(4) Uani 1 1 d . . . . .
C4 C 0.4381(3) 0.26003(10) 0.22781(14) 0.0213(5) Uani 1 1 d . . . . .
H4A H 0.395643 0.226727 0.188239 0.032 Uiso 1 1 calc R U . . .
H4B H 0.464109 0.294410 0.192783 0.032 Uiso 1 1 calc R U . . .
H4C H 0.356596 0.272310 0.262240 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8265(3) 0.25434(11) 0.19796(15) 0.0268(5) Uani 1 1 d . . . . .
H3A H 0.848169 0.216943 0.168035 0.040 Uiso 1 1 calc R U . . .
H3B H 0.928241 0.275901 0.218397 0.040 Uiso 1 1 calc R U . . .
H3C H 0.753342 0.280024 0.156703 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5870(2) 0.23972(9) 0.28889(13) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.5384(2) 0.14795(9) 0.50389(13) 0.0129(4) Uani 1 1 d . . . . .
C8 C 0.3646(2) 0.05909(9) 0.48744(15) 0.0183(5) Uani 1 1 d . . . . .
C7 C 0.4465(2) 0.10483(9) 0.53903(14) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.439891 0.106902 0.599874 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3783(2) 0.05672(9) 0.39915(15) 0.0187(5) Uani 1 1 d . . . . .
H9 H 0.325169 0.025111 0.363240 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4673(2) 0.09915(9) 0.36125(13) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.6222(3) 0.19659(9) 0.56409(13) 0.0183(5) Uani 1 1 d . . . . .
H11A H 0.660403 0.179650 0.623066 0.027 Uiso 1 1 calc R U . . .
H11B H 0.546237 0.229629 0.568035 0.027 Uiso 1 1 calc R U . . .
H11C H 0.714416 0.212129 0.540315 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2639(3) 0.01299(10) 0.52515(17) 0.0269(5) Uani 1 1 d . . . . .
H12A H 0.294941 -0.027783 0.509682 0.040 Uiso 1 1 calc R U . . .
H12B H 0.149307 0.019687 0.500669 0.040 Uiso 1 1 calc R U . . .
H12C H 0.282076 0.017119 0.589598 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4736(3) 0.09351(11) 0.26431(14) 0.0261(5) Uani 1 1 d . . . . .
H13A H 0.433019 0.053646 0.242895 0.039 Uiso 1 1 calc R U . . .
H13B H 0.585530 0.098135 0.255884 0.039 Uiso 1 1 calc R U . . .
H13C H 0.406418 0.125073 0.231186 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9619(2) 0.16495(9) 0.37404(14) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.9441(3) 0.10716(10) 0.31776(16) 0.0259(5) Uani 1 1 d . . . . .
H15A H 1.043815 0.083364 0.331689 0.039 Uiso 1 1 calc R U . . .
H15B H 0.923866 0.118048 0.254987 0.039 Uiso 1 1 calc R U . . .
H15C H 0.853416 0.083183 0.330684 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9806(3) 0.14927(10) 0.47156(14) 0.0206(5) Uani 1 1 d . . . . .
H16A H 1.080231 0.125990 0.490045 0.031 Uiso 1 1 calc R U . . .
H16B H 0.887839 0.125114 0.481165 0.031 Uiso 1 1 calc R U . . .
H16C H 0.985972 0.186588 0.506322 0.031 Uiso 1 1 calc R U . . .
C17 C 1.1071(3) 0.20203(10) 0.35821(17) 0.0255(5) Uani 1 1 d . . . . .
H17A H 1.207132 0.180693 0.383316 0.038 Uiso 1 1 calc R U . . .
H17B H 1.105916 0.241653 0.386617 0.038 Uiso 1 1 calc R U . . .
H17C H 1.101419 0.207508 0.294560 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5309(3) 0.39443(10) 0.47769(14) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.488024 0.436730 0.473002 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3859(3) 0.35114(11) 0.46239(17) 0.0281(5) Uani 1 1 d . . . . .
H19A H 0.320656 0.357692 0.508072 0.042 Uiso 1 1 calc R U . . .
H19B H 0.424647 0.309264 0.465273 0.042 Uiso 1 1 calc R U . . .
H19C H 0.319722 0.358834 0.404072 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6290(3) 0.38607(11) 0.57075(14) 0.0268(5) Uani 1 1 d . . . . .
H20A H 0.559009 0.392548 0.614160 0.040 Uiso 1 1 calc R U . . .
H20B H 0.717883 0.415349 0.580844 0.040 Uiso 1 1 calc R U . . .
H20C H 0.673028 0.344934 0.576982 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5055(3) 0.40684(10) 0.28978(14) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.431445 0.371448 0.275101 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3940(3) 0.46091(11) 0.29765(18) 0.0349(6) Uani 1 1 d . . . . .
H22A H 0.312799 0.464393 0.243376 0.052 Uiso 1 1 calc R U . . .
H22B H 0.458333 0.498101 0.306531 0.052 Uiso 1 1 calc R U . . .
H22C H 0.339902 0.454685 0.348068 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5873(3) 0.41473(12) 0.20966(15) 0.0346(6) Uani 1 1 d . . . . .
H23A H 0.505060 0.414780 0.155530 0.052 Uiso 1 1 calc R U . . .
H23B H 0.662905 0.381293 0.207522 0.052 Uiso 1 1 calc R U . . .
H23C H 0.646309 0.453157 0.214614 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8143(3) 0.44144(10) 0.41379(15) 0.0210(5) Uani 1 1 d . . . . .
H24 H 0.870075 0.433298 0.475845 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7612(3) 0.50785(10) 0.41296(18) 0.0312(6) Uani 1 1 d . . . . .
H25A H 0.854187 0.533175 0.437706 0.047 Uiso 1 1 calc R U . . .
H25B H 0.676858 0.512393 0.448582 0.047 Uiso 1 1 calc R U . . .
H25C H 0.718836 0.520427 0.352051 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9440(3) 0.43279(11) 0.35695(18) 0.0301(6) Uani 1 1 d . . . . .
H26A H 1.037075 0.458669 0.379424 0.045 Uiso 1 1 calc R U . . .
H26B H 0.899495 0.443801 0.295632 0.045 Uiso 1 1 calc R U . . .
H26C H 0.978433 0.390379 0.359479 0.045 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 0.00 1.00 0.0820
-1.00 0.00 -1.00 0.0530
0.00 0.00 1.00 0.0700
0.00 1.00 -1.00 0.0240
1.00 -1.00 0.00 0.1000
-1.00 1.00 0.00 0.0430
0.00 1.00 0.00 0.0110
0.00 -1.00 0.00 0.0260
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
C1 Rh1 N1 41.01(7) . . ?
C1 Rh1 C2 39.34(8) . . ?
N1 Rh1 C2 59.45(7) . . ?
C1 Rh1 P1 122.82(6) . . ?
N1 Rh1 P1 162.80(5) . . ?
C2 Rh1 P1 104.61(6) . . ?
C1 Rh1 B1 56.48(8) . . ?
N1 Rh1 B1 39.97(7) . . ?
C2 Rh1 B1 40.03(8) . . ?
P1 Rh1 B1 132.02(6) . . ?
C1 Rh1 Cl1 134.67(6) . . ?
N1 Rh1 Cl1 105.50(5) . . ?
C2 Rh1 Cl1 162.92(6) . . ?
P1 Rh1 Cl1 91.16(2) . . ?
B1 Rh1 Cl1 123.44(6) . . ?
C2 C1 N1 94.96(16) . . ?
C2 C1 C3 133.4(2) . . ?
N1 C1 C3 128.80(19) . . ?
C2 C1 Rh1 75.35(11) . . ?
N1 C1 Rh1 71.63(10) . . ?
C3 C1 Rh1 127.99(16) . . ?
C2 C1 B1 47.98(12) . . ?
N1 C1 B1 47.13(11) . . ?
C3 C1 B1 163.47(17) . . ?
Rh1 C1 B1 68.10(9) . . ?
C18 P1 C21 101.70(10) . . ?
C18 P1 C24 104.59(10) . . ?
C21 P1 C24 109.05(11) . . ?
C18 P1 Rh1 112.96(7) . . ?
C21 P1 Rh1 116.45(8) . . ?
C24 P1 Rh1 111.11(7) . . ?
C1 N1 C14 131.77(16) . . ?
C1 N1 B1 88.29(15) . . ?
C14 N1 B1 136.16(16) . . ?
C1 N1 Rh1 67.35(10) . . ?
C14 N1 Rh1 129.13(13) . . ?
B1 N1 Rh1 77.18(11) . . ?
N1 B1 C2 87.99(15) . . ?
N1 B1 C5 133.05(18) . . ?
C2 B1 C5 135.98(19) . . ?
N1 B1 C1 44.58(10) . . ?
C2 B1 C1 43.53(11) . . ?
C5 B1 C1 164.39(16) . . ?
N1 B1 Rh1 62.85(10) . . ?
C2 B1 Rh1 65.54(11) . . ?
C5 B1 Rh1 140.07(14) . . ?
C1 B1 Rh1 55.42(8) . . ?
C6 C5 C10 118.33(18) . . ?
C6 C5 B1 125.20(18) . . ?
C10 C5 B1 116.40(17) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C4 128.83(18) . . ?
C1 C2 B1 88.49(16) . . ?
C4 C2 B1 139.17(19) . . ?
C1 C2 Rh1 65.31(11) . . ?
C4 C2 Rh1 131.58(15) . . ?
B1 C2 Rh1 74.43(12) . . ?
C7 C6 C5 120.17(19) . . ?
C7 C6 C11 118.55(18) . . ?
C5 C6 C11 121.27(18) . . ?
C9 C8 C7 117.79(19) . . ?
C9 C8 C12 120.4(2) . . ?
C7 C8 C12 121.8(2) . . ?
C8 C7 C6 121.80(19) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C8 C9 C10 122.3(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C5 119.64(19) . . ?
C9 C10 C13 118.59(19) . . ?
C5 C10 C13 121.76(19) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C16 107.07(16) . . ?
N1 C14 C17 110.84(17) . . ?
C16 C14 C17 109.86(19) . . ?
N1 C14 C15 107.87(17) . . ?
C16 C14 C15 110.44(18) . . ?
C17 C14 C15 110.68(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.19(18) . . ?
C20 C18 P1 113.30(15) . . ?
C19 C18 P1 109.69(15) . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
P1 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 110.33(19) . . ?
C23 C21 P1 111.90(17) . . ?
C22 C21 P1 117.92(17) . . ?
C23 C21 H21 105.2 . . ?
C22 C21 H21 105.2 . . ?
P1 C21 H21 105.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.58(18) . . ?
C26 C24 P1 112.24(16) . . ?
C25 C24 P1 116.91(16) . . ?
C26 C24 H24 105.3 . . ?
C25 C24 H24 105.3 . . ?
P1 C24 H24 105.3 . . ?
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 . . ?
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 C1 2.047(2) . ?
Rh1 N1 2.1054(16) . ?
Rh1 C2 2.180(2) . ?
Rh1 P1 2.2938(7) . ?
Rh1 B1 2.307(2) . ?
Rh1 Cl1 2.3805(7) . ?
C1 C2 1.428(3) . ?
C1 N1 1.456(3) . ?
C1 C3 1.488(3) . ?
C1 B1 2.073(3) . ?
P1 C18 1.851(2) . ?
P1 C21 1.856(2) . ?
P1 C24 1.858(2) . ?
N1 C14 1.485(3) . ?
N1 B1 1.520(3) . ?
B1 C2 1.541(3) . ?
B1 C5 1.572(3) . ?
C5 C6 1.404(3) . ?
C5 C10 1.416(3) . ?
C4 C2 1.490(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C7 1.398(3) . ?
C6 C11 1.507(3) . ?
C8 C9 1.387(3) . ?
C8 C7 1.388(3) . ?
C8 C12 1.509(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.509(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C16 1.521(3) . ?
C14 C17 1.529(3) . ?
C14 C15 1.535(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.527(3) . ?
C18 C19 1.535(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.530(3) . ?
C21 C22 1.538(3) . ?
C21 H21 1.0000 . ?
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 1.533(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 . ?
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 C14 164.3(2) . . . . ?
C3 C1 N1 C14 1.4(4) . . . . ?
Rh1 C1 N1 C14 -123.0(2) . . . . ?
B1 C1 N1 C14 160.2(3) . . . . ?
C2 C1 N1 B1 4.05(16) . . . . ?
C3 C1 N1 B1 -158.8(2) . . . . ?
Rh1 C1 N1 B1 76.82(11) . . . . ?
C2 C1 N1 Rh1 -72.76(12) . . . . ?
C3 C1 N1 Rh1 124.4(2) . . . . ?
B1 C1 N1 Rh1 -76.82(10) . . . . ?
C1 N1 B1 C2 -3.74(15) . . . . ?
C14 N1 B1 C2 -162.4(2) . . . . ?
Rh1 N1 B1 C2 63.41(11) . . . . ?
C1 N1 B1 C5 158.4(2) . . . . ?
C14 N1 B1 C5 -0.2(4) . . . . ?
Rh1 N1 B1 C5 -134.5(2) . . . . ?
C14 N1 B1 C1 -158.6(3) . . . . ?
Rh1 N1 B1 C1 67.15(10) . . . . ?
C1 N1 B1 Rh1 -67.15(10) . . . . ?
C14 N1 B1 Rh1 134.2(2) . . . . ?
N1 B1 C5 C6 89.1(3) . . . . ?
C2 B1 C5 C6 -117.0(3) . . . . ?
C1 B1 C5 C6 162.9(5) . . . . ?
Rh1 B1 C5 C6 -9.1(3) . . . . ?
N1 B1 C5 C10 -94.2(3) . . . . ?
C2 B1 C5 C10 59.6(3) . . . . ?
C1 B1 C5 C10 -20.4(7) . . . . ?
Rh1 B1 C5 C10 167.58(17) . . . . ?
N1 C1 C2 C4 -165.9(2) . . . . ?
C3 C1 C2 C4 -4.4(4) . . . . ?
Rh1 C1 C2 C4 124.6(2) . . . . ?
B1 C1 C2 C4 -161.9(3) . . . . ?
N1 C1 C2 B1 -4.00(16) . . . . ?
C3 C1 C2 B1 157.5(2) . . . . ?
Rh1 C1 C2 B1 -73.53(11) . . . . ?
N1 C1 C2 Rh1 69.54(11) . . . . ?
C3 C1 C2 Rh1 -128.9(3) . . . . ?
B1 C1 C2 Rh1 73.53(11) . . . . ?
N1 B1 C2 C1 3.82(15) . . . . ?
C5 B1 C2 C1 -157.4(2) . . . . ?
Rh1 B1 C2 C1 64.76(11) . . . . ?
N1 B1 C2 C4 162.1(3) . . . . ?
C5 B1 C2 C4 0.9(4) . . . . ?
C1 B1 C2 C4 158.2(3) . . . . ?
Rh1 B1 C2 C4 -137.0(3) . . . . ?
N1 B1 C2 Rh1 -60.94(10) . . . . ?
C5 B1 C2 Rh1 137.9(2) . . . . ?
C1 B1 C2 Rh1 -64.76(11) . . . . ?
C10 C5 C6 C7 -1.3(3) . . . . ?
B1 C5 C6 C7 175.34(19) . . . . ?
C10 C5 C6 C11 179.94(18) . . . . ?
B1 C5 C6 C11 -3.5(3) . . . . ?
C9 C8 C7 C6 0.9(3) . . . . ?
C12 C8 C7 C6 -179.28(19) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C11 C6 C7 C8 179.36(19) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C12 C8 C9 C10 178.6(2) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C8 C9 C10 C13 -179.2(2) . . . . ?
C6 C5 C10 C9 0.6(3) . . . . ?
B1 C5 C10 C9 -176.26(18) . . . . ?
C6 C5 C10 C13 -179.41(19) . . . . ?
B1 C5 C10 C13 3.7(3) . . . . ?
C1 N1 C14 C16 162.53(19) . . . . ?
B1 N1 C14 C16 -46.7(3) . . . . ?
Rh1 N1 C14 C16 69.0(2) . . . . ?
C1 N1 C14 C17 42.7(3) . . . . ?
B1 N1 C14 C17 -166.5(2) . . . . ?
Rh1 N1 C14 C17 -50.8(2) . . . . ?
C1 N1 C14 C15 -78.6(3) . . . . ?
B1 N1 C14 C15 72.2(3) . . . . ?
Rh1 N1 C14 C15 -172.11(13) . . . . ?
C21 P1 C18 C20 -172.80(17) . . . . ?
C24 P1 C18 C20 -59.33(18) . . . . ?
Rh1 P1 C18 C20 61.63(17) . . . . ?
C21 P1 C18 C19 63.61(17) . . . . ?
C24 P1 C18 C19 177.08(15) . . . . ?
Rh1 P1 C18 C19 -61.96(16) . . . . ?
C18 P1 C21 C23 168.04(17) . . . . ?
C24 P1 C21 C23 57.94(19) . . . . ?
Rh1 P1 C21 C23 -68.73(18) . . . . ?
C18 P1 C21 C22 38.5(2) . . . . ?
C24 P1 C21 C22 -71.6(2) . . . . ?
Rh1 P1 C21 C22 161.72(16) . . . . ?
C18 P1 C24 C26 170.45(17) . . . . ?
C21 P1 C24 C26 -81.40(19) . . . . ?
Rh1 P1 C24 C26 48.27(18) . . . . ?
C18 P1 C24 C25 -60.24(19) . . . . ?
C21 P1 C24 C25 47.9(2) . . . . ?
Rh1 P1 C24 C25 177.58(15) . . . . ?
