#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:17:06 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558775.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_1558775
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         'C28 H51 B Cl N P Rh'
_chemical_formula_sum            'C28 H51 B Cl N P Rh'
_chemical_formula_weight         581.83
_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   mixed
_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                 116.828(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.740(3)
_cell_length_b                   15.319(4)
_cell_length_c                   14.833(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.95
_cell_volume                     2988.8(12)
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (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  0.0411
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45037
_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         26.370
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+7.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5346
_reflns_number_total             6124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02283g2.cif
_cod_data_source_block           test_a_CCDC24
_cod_original_cell_volume        2988.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558775
_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   0.706
_shelx_estimated_absorpt_t_max   0.960
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 0.38642(2) 0.19333(2) 0.63952(2) 0.01809(8) Uani 1 1 d . . . . .
N1 N 0.16127(19) 0.30546(16) 0.61109(19) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.210213 0.279928 0.663707 0.024 Uiso 1 1 calc R U . . .
C1 C 0.2271(2) 0.19872(19) 0.5225(2) 0.0193(6) Uani 1 1 d . . . . .
B1 B 0.1550(2) 0.2775(2) 0.5198(3) 0.0200(6) Uani 1 1 d . . . . .
Cl1 Cl 0.40214(8) 0.17547(7) 0.80381(7) 0.0438(2) Uani 1 1 d . . . . .
P1 P 0.53916(6) 0.26432(5) 0.69547(6) 0.02001(16) Uani 1 1 d . . . . .
C4 C 0.3012(2) 0.2159(2) 0.4852(2) 0.0191(6) Uani 1 1 d . . . . .
H2 H 0.302(3) 0.272(2) 0.457(3) 0.026 Uiso 1 1 d . U . . .
C3 C 0.1729(3) 0.0948(2) 0.6266(3) 0.0320(7) Uani 1 1 d . . . . .
H3A H 0.123445 0.140850 0.617747 0.048 Uiso 1 1 calc R U . . .
H3B H 0.219140 0.087839 0.698633 0.048 Uiso 1 1 calc R U . . .
H3C H 0.137082 0.039746 0.599558 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2329(2) 0.1193(2) 0.5712(2) 0.0238(6) Uani 1 1 d . . . . .
H4 H 0.260(3) 0.062(3) 0.564(3) 0.032 Uiso 1 1 d . U . . .
C5 C 0.3811(2) 0.1580(2) 0.4982(2) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.429(3) 0.180(2) 0.480(3) 0.028 Uiso 1 1 d . U . . .
C9 C -0.0707(2) 0.3036(2) 0.2516(2) 0.0291(7) Uani 1 1 d . . . . .
H9 H -0.131908 0.273567 0.210293 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0091(2) 0.2720(2) 0.3480(2) 0.0248(6) Uani 1 1 d . . . . .
C7 C 0.0818(2) 0.3167(2) 0.4116(2) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.3748(3) 0.0611(2) 0.4777(3) 0.0316(7) Uani 1 1 d . . . . .
H6A H 0.303514 0.042693 0.446498 0.047 Uiso 1 1 calc R U . . .
H6B H 0.412512 0.029633 0.541378 0.047 Uiso 1 1 calc R U . . .
H6C H 0.404476 0.048218 0.431845 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0454(2) 0.3779(2) 0.2137(2) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.0442(2) 0.4205(2) 0.2758(2) 0.0260(7) Uani 1 1 d . . . . .
H11 H 0.062705 0.471369 0.251294 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1080(2) 0.3911(2) 0.3732(2) 0.0224(6) Uani 1 1 d . . . . .
C13 C -0.0391(3) 0.1901(2) 0.3831(3) 0.0333(8) Uani 1 1 d . . . . .
H13A H -0.099246 0.164736 0.327263 0.050 Uiso 1 1 calc R U . . .
H13B H -0.054705 0.203848 0.439154 0.050 Uiso 1 1 calc R U . . .
H13C H 0.017071 0.148087 0.405981 0.050 Uiso 1 1 calc R U . . .
C14 C -0.1120(3) 0.4103(3) 0.1080(3) 0.0394(9) Uani 1 1 d . . . . .
H14A H -0.079343 0.397606 0.064726 0.059 Uiso 1 1 calc R U . . .
H14B H -0.121729 0.473496 0.109625 0.059 Uiso 1 1 calc R U . . .
H14C H -0.178131 0.380990 0.081012 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2065(2) 0.4390(2) 0.4320(3) 0.0271(7) Uani 1 1 d . . . . .
H15A H 0.251596 0.429202 0.400572 0.041 Uiso 1 1 calc R U . . .
H15B H 0.239241 0.417421 0.501670 0.041 Uiso 1 1 calc R U . . .
H15C H 0.192922 0.501635 0.432023 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1025(2) 0.3696(2) 0.6386(2) 0.0214(6) Uani 1 1 d . . . . .
C17 C -0.0112(2) 0.3512(2) 0.5805(2) 0.0273(7) Uani 1 1 d . . . . .
H17A H -0.033210 0.358697 0.507995 0.041 Uiso 1 1 calc R U . . .
H17B H -0.048558 0.391968 0.602473 0.041 Uiso 1 1 calc R U . . .
H17C H -0.024936 0.291214 0.593736 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1258(3) 0.4622(2) 0.6176(3) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.102418 0.469634 0.544817 0.044 Uiso 1 1 calc R U . . .
H18B H 0.199288 0.472465 0.653473 0.044 Uiso 1 1 calc R U . . .
H18C H 0.090724 0.504115 0.640886 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1359(3) 0.3583(2) 0.7515(2) 0.0321(7) Uani 1 1 d . . . . .
H19A H 0.098224 0.399152 0.772862 0.048 Uiso 1 1 calc R U . . .
H19B H 0.208913 0.370144 0.789218 0.048 Uiso 1 1 calc R U . . .
H19C H 0.122056 0.298345 0.764726 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5536(3) 0.3289(3) 0.5953(3) 0.0406(9) Uani 1 1 d . . . . .
H20 H 0.526707 0.290794 0.534028 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4814(3) 0.4089(3) 0.5669(4) 0.0576(13) Uani 1 1 d . . . . .
H21A H 0.469376 0.430744 0.500296 0.086 Uiso 1 1 calc R U . . .
H21B H 0.512650 0.455047 0.617364 0.086 Uiso 1 1 calc R U . . .
H21C H 0.416594 0.391565 0.565010 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6623(3) 0.3539(3) 0.6154(3) 0.0498(11) Uani 1 1 d . . . . .
H22A H 0.702972 0.300825 0.625751 0.075 Uiso 1 1 calc R U . . .
H22B H 0.693293 0.390590 0.675924 0.075 Uiso 1 1 calc R U . . .
H22C H 0.659883 0.386157 0.557299 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5609(3) 0.3383(3) 0.8015(3) 0.0426(9) Uani 1 1 d . . . . .
H23 H 0.567095 0.298963 0.857789 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4715(3) 0.3970(3) 0.7826(4) 0.0529(12) Uani 1 1 d . . . . .
H24A H 0.465858 0.442211 0.733498 0.079 Uiso 1 1 calc R U . . .
H24B H 0.481890 0.424636 0.846085 0.079 Uiso 1 1 calc R U . . .
H24C H 0.409007 0.362288 0.755806 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6603(3) 0.3908(3) 0.8447(4) 0.0575(12) Uani 1 1 d . . . . .
H25A H 0.716784 0.352175 0.853782 0.086 Uiso 1 1 calc R U . . .
H25B H 0.672575 0.415697 0.910109 0.086 Uiso 1 1 calc R U . . .
H25C H 0.654905 0.437907 0.797932 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6551(3) 0.1951(3) 0.7475(3) 0.0393(8) Uani 1 1 d . . . . .
H26 H 0.715487 0.233369 0.763899 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6485(3) 0.1281(3) 0.6675(4) 0.0478(10) Uani 1 1 d . . . . .
H28A H 0.636541 0.158557 0.604997 0.072 Uiso 1 1 calc R U . . .
H28B H 0.592411 0.087565 0.654003 0.072 Uiso 1 1 calc R U . . .
H28C H 0.712488 0.095460 0.692517 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6688(4) 0.1488(3) 0.8438(3) 0.0611(14) Uani 1 1 d . . . . .
H27A H 0.610126 0.110925 0.828896 0.092 Uiso 1 1 calc R U . . .
H27B H 0.674068 0.192302 0.894470 0.092 Uiso 1 1 calc R U . . .
H27C H 0.730870 0.113541 0.870082 0.092 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_
_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
C4 Rh1 C5 39.26(12) . . ?
C4 Rh1 C1 39.49(11) . . ?
C5 Rh1 C1 71.42(11) . . ?
C4 Rh1 P1 109.02(8) . . ?
C5 Rh1 P1 94.08(8) . . ?
C1 Rh1 P1 142.26(8) . . ?
C4 Rh1 C2 67.33(11) . . ?
C5 Rh1 C2 81.37(11) . . ?
C1 Rh1 C2 35.91(11) . . ?
P1 Rh1 C2 175.44(8) . . ?
C4 Rh1 Cl1 152.12(9) . . ?
C5 Rh1 Cl1 158.39(9) . . ?
C1 Rh1 Cl1 113.04(8) . . ?
P1 Rh1 Cl1 93.35(3) . . ?
C2 Rh1 Cl1 90.94(8) . . ?
B1 N1 C16 133.2(3) . . ?
B1 N1 H1 113.4 . . ?
C16 N1 H1 113.4 . . ?
C2 C1 C4 118.2(3) . . ?
C2 C1 B1 123.7(3) . . ?
C4 C1 B1 117.4(3) . . ?
C2 C1 Rh1 76.43(18) . . ?
C4 C1 Rh1 65.78(16) . . ?
B1 C1 Rh1 120.58(19) . . ?
N1 B1 C7 125.9(3) . . ?
N1 B1 C1 117.4(3) . . ?
C7 B1 C1 116.8(3) . . ?
C23 P1 C26 102.88(18) . . ?
C23 P1 C20 108.2(2) . . ?
C26 P1 C20 102.60(19) . . ?
C23 P1 Rh1 111.38(13) . . ?
C26 P1 Rh1 116.66(13) . . ?
C20 P1 Rh1 114.07(13) . . ?
C5 C4 C1 123.8(3) . . ?
C5 C4 Rh1 72.21(17) . . ?
C1 C4 Rh1 74.73(17) . . ?
C5 C4 H2 116(2) . . ?
C1 C4 H2 120(2) . . ?
Rh1 C4 H2 121(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 C3 126.0(3) . . ?
C1 C2 Rh1 67.66(17) . . ?
C3 C2 Rh1 125.7(2) . . ?
C1 C2 H4 131(2) . . ?
C3 C2 H4 101(2) . . ?
Rh1 C2 H4 97(2) . . ?
C4 C5 C6 128.1(3) . . ?
C4 C5 Rh1 68.54(16) . . ?
C6 C5 Rh1 114.9(2) . . ?
C4 C5 H3 115(2) . . ?
C6 C5 H3 107(2) . . ?
Rh1 C5 H3 120(2) . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 C13 119.4(3) . . ?
C7 C8 C13 120.7(3) . . ?
C12 C7 C8 118.1(3) . . ?
C12 C7 B1 122.0(3) . . ?
C8 C7 B1 119.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C14 120.8(3) . . ?
C9 C10 C14 121.5(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 C15 117.7(3) . . ?
C7 C12 C15 122.0(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C18 110.3(2) . . ?
N1 C16 C17 110.6(2) . . ?
C18 C16 C17 110.3(3) . . ?
N1 C16 C19 106.7(2) . . ?
C18 C16 C19 109.8(3) . . ?
C17 C16 C19 109.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 112.5(3) . . ?
C22 C20 P1 117.3(3) . . ?
C21 C20 P1 108.9(3) . . ?
C22 C20 H20 105.8 . . ?
C21 C20 H20 105.8 . . ?
P1 C20 H20 105.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.7(4) . . ?
C24 C23 P1 113.9(3) . . ?
C25 C23 P1 116.4(3) . . ?
C24 C23 H23 104.9 . . ?
C25 C23 H23 104.9 . . ?
P1 C23 H23 104.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.4(4) . . ?
C27 C26 P1 111.3(3) . . ?
C28 C26 P1 109.6(3) . . ?
C27 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
P1 C26 H26 108.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C4 2.083(3) . ?
Rh1 C5 2.131(3) . ?
Rh1 C1 2.204(3) . ?
Rh1 P1 2.2921(9) . ?
Rh1 C2 2.316(3) . ?
Rh1 Cl1 2.3574(9) . ?
N1 B1 1.383(4) . ?
N1 C16 1.484(4) . ?
N1 H1 0.8800 . ?
C1 C2 1.397(4) . ?
C1 C4 1.453(4) . ?
C1 B1 1.597(4) . ?
B1 C7 1.592(4) . ?
P1 C23 1.845(4) . ?
P1 C26 1.857(4) . ?
P1 C20 1.875(4) . ?
C4 C5 1.417(4) . ?
C4 H2 0.96(4) . ?
C3 C2 1.501(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H4 0.99(4) . ?
C5 C6 1.509(4) . ?
C5 H3 0.93(4) . ?
C9 C8 1.389(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C8 C7 1.418(4) . ?
C8 C13 1.501(5) . ?
C7 C12 1.404(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C11 1.386(5) . ?
C10 C14 1.510(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(4) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.525(4) . ?
C16 C17 1.526(4) . ?
C16 C19 1.526(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.540(5) . ?
C20 C21 1.552(6) . ?
C20 H20 1.0000 . ?
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 C24 1.513(6) . ?
C23 C25 1.534(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.525(6) . ?
C26 C28 1.539(5) . ?
C26 H26 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C16 N1 B1 C7 5.9(5) . . . . ?
C16 N1 B1 C1 -173.9(3) . . . . ?
C2 C1 B1 N1 52.1(4) . . . . ?
C4 C1 B1 N1 -118.4(3) . . . . ?
Rh1 C1 B1 N1 -41.7(3) . . . . ?
C2 C1 B1 C7 -127.7(3) . . . . ?
C4 C1 B1 C7 61.8(4) . . . . ?
Rh1 C1 B1 C7 138.4(2) . . . . ?
C2 C1 C4 C5 -2.1(4) . . . . ?
B1 C1 C4 C5 169.0(3) . . . . ?
Rh1 C1 C4 C5 55.7(3) . . . . ?
C2 C1 C4 Rh1 -57.7(3) . . . . ?
B1 C1 C4 Rh1 113.3(2) . . . . ?
C4 C1 C2 C3 171.2(3) . . . . ?
B1 C1 C2 C3 0.8(5) . . . . ?
Rh1 C1 C2 C3 118.7(3) . . . . ?
C4 C1 C2 Rh1 52.5(2) . . . . ?
B1 C1 C2 Rh1 -117.9(3) . . . . ?
C1 C4 C5 C6 48.6(5) . . . . ?
Rh1 C4 C5 C6 105.4(3) . . . . ?
C1 C4 C5 Rh1 -56.8(3) . . . . ?
C10 C9 C8 C7 1.1(5) . . . . ?
C10 C9 C8 C13 -178.2(3) . . . . ?
C9 C8 C7 C12 -1.7(4) . . . . ?
C13 C8 C7 C12 177.6(3) . . . . ?
C9 C8 C7 B1 -176.9(3) . . . . ?
C13 C8 C7 B1 2.4(4) . . . . ?
N1 B1 C7 C12 83.9(4) . . . . ?
C1 B1 C7 C12 -96.3(3) . . . . ?
N1 B1 C7 C8 -101.2(4) . . . . ?
C1 B1 C7 C8 78.6(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C14 178.7(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C14 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C7 -0.7(4) . . . . ?
C10 C11 C12 C15 176.4(3) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
B1 C7 C12 C11 176.5(3) . . . . ?
C8 C7 C12 C15 -175.4(3) . . . . ?
B1 C7 C12 C15 -0.4(4) . . . . ?
B1 N1 C16 C18 -70.5(4) . . . . ?
B1 N1 C16 C17 51.8(4) . . . . ?
B1 N1 C16 C19 170.3(3) . . . . ?
C23 P1 C20 C22 74.5(4) . . . . ?
C26 P1 C20 C22 -33.9(4) . . . . ?
Rh1 P1 C20 C22 -161.0(3) . . . . ?
C23 P1 C20 C21 -54.6(3) . . . . ?
C26 P1 C20 C21 -163.0(3) . . . . ?
Rh1 P1 C20 C21 69.9(3) . . . . ?
C26 P1 C23 C24 -174.3(3) . . . . ?
C20 P1 C23 C24 77.6(4) . . . . ?
Rh1 P1 C23 C24 -48.6(4) . . . . ?
C26 P1 C23 C25 55.1(4) . . . . ?
C20 P1 C23 C25 -53.0(4) . . . . ?
Rh1 P1 C23 C25 -179.1(3) . . . . ?
C23 P1 C26 C27 57.2(4) . . . . ?
C20 P1 C26 C27 169.5(3) . . . . ?
Rh1 P1 C26 C27 -65.1(3) . . . . ?
C23 P1 C26 C28 179.5(3) . . . . ?
C20 P1 C26 C28 -68.2(3) . . . . ?
Rh1 P1 C26 C28 57.3(3) . . . . ?
