#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:17:06 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558759.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_1558759
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         'C43 H69 B2 Cl N2 P Rh'
_chemical_formula_sum            'C43 H69 B2 Cl N2 P Rh'
_chemical_formula_weight         804.95
_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-2017/1
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.938(10)
_cell_angle_beta                 91.473(14)
_cell_angle_gamma                96.900(13)
_cell_formula_units_Z            2
_cell_length_a                   9.269(3)
_cell_length_b                   12.103(3)
_cell_length_c                   20.168(7)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.22
_cell_volume                     2144.3(12)
_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      101(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.218
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.256
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+1.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8342
_reflns_number_total             8743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02283g2.cif
_cod_data_source_block           test_a_CCDC8
_cod_original_cell_volume        2144.3(11)
_cod_database_code               1558759
_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   0.862
_shelx_estimated_absorpt_t_max   0.877
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
N1 N 0.57844(13) 0.58284(10) 0.33927(6) 0.0170(2) Uani 1 1 d . . . . .
B1 B 0.74347(18) 0.59507(14) 0.35267(8) 0.0175(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56140(4) 0.67717(3) 0.18910(2) 0.02436(8) Uani 1 1 d . . . . .
Rh1 Rh 0.66002(2) 0.54637(2) 0.23974(2) 0.01496(4) Uani 1 1 d . . . . .
C1 C 0.57992(16) 0.45770(12) 0.30622(7) 0.0175(3) Uani 1 1 d . . . . .
P1 P 0.76686(4) 0.45625(3) 0.13888(2) 0.01933(8) Uani 1 1 d . . . . .
B2 B 0.24470(18) 0.16530(14) 0.22483(9) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.73516(16) 0.46376(12) 0.31497(7) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.35315(13) 0.16528(10) 0.27819(6) 0.0175(2) Uani 1 1 d . . . . .
C8 C 1.04398(16) 0.86263(13) 0.42432(8) 0.0217(3) Uani 1 1 d . . . . .
H8 H 1.089251 0.926631 0.410735 0.026 Uiso 1 1 calc R U . . .
C7 C 1.09282(16) 0.84702(13) 0.48613(8) 0.0220(3) Uani 1 1 d . . . . .
C6 C 1.02258(17) 0.75405(14) 0.50555(8) 0.0228(3) Uani 1 1 d . . . . .
H6 H 1.052904 0.742686 0.548168 0.027 Uiso 1 1 calc R U . . .
C5 C 0.90898(17) 0.67727(13) 0.46406(8) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.86122(16) 0.69190(12) 0.40029(7) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.82725(17) 0.36842(13) 0.30802(8) 0.0214(3) Uani 1 1 d . . . . .
H3A H 0.781435 0.298054 0.272525 0.032 Uiso 1 1 calc R U . . .
H3B H 0.836906 0.351971 0.352603 0.032 Uiso 1 1 calc R U . . .
H3C H 0.923872 0.392649 0.294382 0.032 Uiso 1 1 calc R U . . .
C9 C 0.93035(16) 0.78730(13) 0.38135(7) 0.0194(3) Uani 1 1 d . . . . .
C10 C 0.83666(19) 0.57899(15) 0.48918(9) 0.0296(4) Uani 1 1 d . . . . .
H10A H 0.730923 0.579085 0.487295 0.044 Uiso 1 1 calc R U . . .
H10B H 0.872430 0.589971 0.537115 0.044 Uiso 1 1 calc R U . . .
H10C H 0.859858 0.504364 0.459360 0.044 Uiso 1 1 calc R U . . .
C13 C 0.46010(17) 0.64829(13) 0.37229(8) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.88378(18) 0.81249(14) 0.31564(8) 0.0250(3) Uani 1 1 d . . . . .
H12A H 0.831250 0.741467 0.283138 0.038 Uiso 1 1 calc R U . . .
H12B H 0.969943 0.838959 0.294384 0.038 Uiso 1 1 calc R U . . .
H12C H 0.819878 0.873428 0.326686 0.038 Uiso 1 1 calc R U . . .
C11 C 1.21795(18) 0.92849(15) 0.53092(9) 0.0284(3) Uani 1 1 d . . . . .
H11A H 1.207882 0.930548 0.579505 0.043 Uiso 1 1 calc R U . . .
H11B H 1.216924 1.006999 0.526632 0.043 Uiso 1 1 calc R U . . .
H11C H 1.310162 0.900734 0.515664 0.043 Uiso 1 1 calc R U . . .
C16 C 0.32517(18) 0.62870(16) 0.32362(9) 0.0315(4) Uani 1 1 d . . . . .
H16A H 0.256046 0.681024 0.345940 0.047 Uiso 1 1 calc R U . . .
H16B H 0.279589 0.547645 0.313118 0.047 Uiso 1 1 calc R U . . .
H16C H 0.352936 0.644806 0.280459 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5226(2) 0.77676(15) 0.39387(12) 0.0411(5) Uani 1 1 d . . . . .
H15A H 0.448475 0.823822 0.416305 0.062 Uiso 1 1 calc R U . . .
H15B H 0.551856 0.799086 0.352715 0.062 Uiso 1 1 calc R U . . .
H15C H 0.607536 0.790070 0.426495 0.062 Uiso 1 1 calc R U . . .
C23 C 0.81652(19) 0.31021(13) 0.13373(8) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.872311 0.320619 0.178716 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4977(2) 0.39191(17) 0.06023(11) 0.0435(5) Uani 1 1 d . . . . .
H22A H 0.440816 0.395430 0.019424 0.065 Uiso 1 1 calc R U . . .
H22B H 0.455007 0.434608 0.102516 0.065 Uiso 1 1 calc R U . . .
H22C H 0.496540 0.310388 0.059289 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7179(3) 0.3922(2) -0.01022(9) 0.0535(6) Uani 1 1 d . . . . .
H21A H 0.660211 0.405537 -0.047869 0.080 Uiso 1 1 calc R U . . .
H21B H 0.715464 0.308188 -0.017866 0.080 Uiso 1 1 calc R U . . .
H21C H 0.818860 0.427911 -0.009404 0.080 Uiso 1 1 calc R U . . .
C26 C 0.44813(15) 0.26819(13) 0.30973(8) 0.0185(3) Uani 1 1 d . . . . .
C25 C 0.6832(2) 0.22094(14) 0.13218(10) 0.0327(4) Uani 1 1 d . . . . .
H25A H 0.714329 0.154661 0.144712 0.049 Uiso 1 1 calc R U . . .
H25B H 0.635023 0.193630 0.085390 0.049 Uiso 1 1 calc R U . . .
H25C H 0.615100 0.257482 0.165452 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9175(2) 0.25782(15) 0.07724(9) 0.0326(4) Uani 1 1 d . . . . .
H24A H 0.945489 0.185998 0.083821 0.049 Uiso 1 1 calc R U . . .
H24B H 1.004884 0.313819 0.080374 0.049 Uiso 1 1 calc R U . . .
H24C H 0.866524 0.240175 0.031437 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4200(2) 0.60835(19) 0.43523(10) 0.0394(4) Uani 1 1 d . . . . .
H14A H 0.343947 0.651697 0.458902 0.059 Uiso 1 1 calc R U . . .
H14B H 0.506250 0.622840 0.467235 0.059 Uiso 1 1 calc R U . . .
H14C H 0.384010 0.524817 0.420033 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6542(2) 0.44678(14) 0.05939(8) 0.0291(4) Uani 1 1 d . . . . .
H20 H 0.647517 0.529349 0.060952 0.035 Uiso 1 1 calc R U . . .
C19 C 1.05188(19) 0.55127(16) 0.18915(10) 0.0334(4) Uani 1 1 d . . . . .
H19A H 1.144199 0.594272 0.182519 0.050 Uiso 1 1 calc R U . . .
H19B H 1.068383 0.474059 0.191628 0.050 Uiso 1 1 calc R U . . .
H19C H 1.012746 0.594170 0.232422 0.050 Uiso 1 1 calc R U . . .
C17 C 0.94272(18) 0.53767(14) 0.12785(9) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.983359 0.490280 0.084913 0.031 Uiso 1 1 calc R U . . .
C18 C 0.9258(2) 0.65634(15) 0.11816(9) 0.0310(4) Uani 1 1 d . . . . .
H18A H 1.022282 0.699503 0.118165 0.047 Uiso 1 1 calc R U . . .
H18B H 0.872914 0.700573 0.156272 0.047 Uiso 1 1 calc R U . . .
H18C H 0.871392 0.644935 0.073851 0.047 Uiso 1 1 calc R U . . .
C30 C 0.38498(16) 0.05441(13) 0.29502(8) 0.0216(3) Uani 1 1 d . . . . .
C31 C 0.28898(17) -0.05515(13) 0.24941(9) 0.0266(3) Uani 1 1 d . . . . .
H31A H 0.321478 -0.124509 0.257518 0.040 Uiso 1 1 calc R U . . .
H31B H 0.296795 -0.059338 0.200393 0.040 Uiso 1 1 calc R U . . .
H31C H 0.187412 -0.051492 0.261218 0.040 Uiso 1 1 calc R U . . .
C32 C 0.54085(17) 0.03491(14) 0.27501(9) 0.0273(3) Uani 1 1 d . . . . .
H32A H 0.565177 -0.034984 0.285582 0.041 Uiso 1 1 calc R U . . .
H32B H 0.609193 0.102601 0.301465 0.041 Uiso 1 1 calc R U . . .
H32C H 0.547569 0.024686 0.225210 0.041 Uiso 1 1 calc R U . . .
C33 C 0.36010(18) 0.05880(15) 0.37097(9) 0.0278(3) Uani 1 1 d . . . . .
H33A H 0.338319 -0.020727 0.374102 0.042 Uiso 1 1 calc R U . . .
H33B H 0.278112 0.101789 0.386729 0.042 Uiso 1 1 calc R U . . .
H33C H 0.448059 0.098118 0.400380 0.042 Uiso 1 1 calc R U . . .
C34 C 0.52588(18) 0.28808(14) 0.37981(8) 0.0250(3) Uani 1 1 d . . . . .
H34A H 0.582789 0.365761 0.394407 0.038 Uiso 1 1 calc R U . . .
H34B H 0.591121 0.228975 0.376549 0.038 Uiso 1 1 calc R U . . .
H34C H 0.454153 0.282413 0.413934 0.038 Uiso 1 1 calc R U . . .
C35 C 0.11301(15) 0.06917(12) 0.18791(8) 0.0175(3) Uani 1 1 d . . . . .
C36 C -0.01380(16) 0.05473(12) 0.22308(8) 0.0183(3) Uani 1 1 d . . . . .
C37 C -0.13783(16) -0.01587(13) 0.18717(8) 0.0201(3) Uani 1 1 d . . . . .
H37 H -0.221166 -0.027407 0.212038 0.024 Uiso 1 1 calc R U . . .
C38 C -0.14336(16) -0.06996(13) 0.11607(8) 0.0205(3) Uani 1 1 d . . . . .
C39 C -0.01786(17) -0.05569(13) 0.08152(8) 0.0212(3) Uani 1 1 d . . . . .
H39 H -0.018899 -0.092700 0.032967 0.025 Uiso 1 1 calc R U . . .
C40 C 0.10953(16) 0.01164(13) 0.11638(8) 0.0205(3) Uani 1 1 d . . . . .
C41 C -0.01617(16) 0.11437(14) 0.29999(8) 0.0223(3) Uani 1 1 d . . . . .
H41A H -0.117281 0.115689 0.312912 0.034 Uiso 1 1 calc R U . . .
H41B H 0.033245 0.194407 0.310978 0.034 Uiso 1 1 calc R U . . .
H41C H 0.033987 0.071701 0.325976 0.034 Uiso 1 1 calc R U . . .
C42 C -0.28241(18) -0.13959(15) 0.07759(9) 0.0289(4) Uani 1 1 d . . . . .
H42A H -0.260413 -0.188570 0.031973 0.043 Uiso 1 1 calc R U . . .
H42B H -0.349868 -0.086316 0.071541 0.043 Uiso 1 1 calc R U . . .
H42C H -0.327180 -0.189058 0.104295 0.043 Uiso 1 1 calc R U . . .
C43 C 0.24466(18) 0.01995(16) 0.07627(9) 0.0310(4) Uani 1 1 d . . . . .
H43A H 0.218193 -0.011636 0.026354 0.047 Uiso 1 1 calc R U . . .
H43B H 0.315628 -0.024886 0.089559 0.047 Uiso 1 1 calc R U . . .
H43C H 0.287444 0.101740 0.087003 0.047 Uiso 1 1 calc R U . . .
C29 C 0.25371(17) 0.27394(13) 0.20103(8) 0.0234(3) Uani 1 1 d . . . . .
H29 H 0.182976 0.279212 0.167543 0.028 Uiso 1 1 calc R U . . .
C28 C 0.36136(17) 0.36284(13) 0.22712(8) 0.0219(3) Uani 1 1 d . . . . .
H28 H 0.372527 0.426684 0.208426 0.026 Uiso 1 1 calc R U . . .
C27 C 0.45854(16) 0.36136(12) 0.28271(8) 0.0183(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 -2.00 -2.00 0.1230
-1.00 -2.00 1.00 0.1260
2.00 -1.00 -2.00 0.1140
1.00 0.00 -1.00 0.1060
1.00 1.00 -1.00 0.1710
-1.00 -1.00 1.00 0.1380
0.00 -1.00 0.00 0.0930
2.00 -1.00 -1.00 0.1240
1.00 -2.00 1.00 0.1470
-1.00 2.00 -1.00 0.1450
2.00 -2.00 1.00 0.1540
0.00 -1.00 1.00 0.1330
0.00 1.00 -1.00 0.1520
0.00 -1.00 2.00 0.1380
0.00 1.00 -2.00 0.1360
1.00 2.00 1.00 0.1670
0.00 1.00 1.00 0.1620
-1.00 1.00 1.00 0.0880
-1.00 1.00 -2.00 0.1130
1.00 -1.00 2.00 0.1630
2.00 1.00 2.00 0.1450
-2.00 -2.00 -1.00 0.1300
0.00 0.00 1.00 0.1270
0.00 0.00 -1.00 0.0810
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 N1 C13 130.93(12) . . ?
C1 N1 B1 88.24(11) . . ?
C13 N1 B1 135.32(12) . . ?
C1 N1 Rh1 67.22(7) . . ?
C13 N1 Rh1 133.73(9) . . ?
B1 N1 Rh1 75.39(8) . . ?
N1 B1 C2 88.13(11) . . ?
N1 B1 C4 134.67(13) . . ?
C2 B1 C4 135.61(14) . . ?
N1 B1 C1 44.69(7) . . ?
C2 B1 C1 43.47(8) . . ?
C4 B1 C1 169.32(12) . . ?
N1 B1 Rh1 63.93(7) . . ?
C2 B1 Rh1 66.93(8) . . ?
C4 B1 Rh1 134.74(10) . . ?
C1 B1 Rh1 55.93(6) . . ?
C1 Rh1 N1 41.35(5) . . ?
C1 Rh1 C2 39.45(6) . . ?
N1 Rh1 C2 59.58(5) . . ?
C1 Rh1 B1 57.51(6) . . ?
N1 Rh1 B1 40.67(6) . . ?
C2 Rh1 B1 40.39(6) . . ?
C1 Rh1 P1 122.38(5) . . ?
N1 Rh1 P1 162.38(3) . . ?
C2 Rh1 P1 103.78(5) . . ?
B1 Rh1 P1 130.57(5) . . ?
C1 Rh1 Cl1 132.63(4) . . ?
N1 Rh1 Cl1 104.31(4) . . ?
C2 Rh1 Cl1 162.75(4) . . ?
B1 Rh1 Cl1 123.66(4) . . ?
P1 Rh1 Cl1 92.82(3) . . ?
C2 C1 N1 94.61(11) . . ?
C2 C1 C27 134.36(13) . . ?
N1 C1 C27 130.48(13) . . ?
C2 C1 Rh1 75.47(8) . . ?
N1 C1 Rh1 71.43(7) . . ?
C27 C1 Rh1 120.53(10) . . ?
C2 C1 B1 47.58(8) . . ?
N1 C1 B1 47.07(8) . . ?
C27 C1 B1 172.44(12) . . ?
Rh1 C1 B1 66.55(6) . . ?
C23 P1 C17 102.67(8) . . ?
C23 P1 C20 109.33(7) . . ?
C17 P1 C20 103.41(8) . . ?
C23 P1 Rh1 114.92(6) . . ?
C17 P1 Rh1 113.18(6) . . ?
C20 P1 Rh1 112.33(6) . . ?
N2 B2 C29 116.73(13) . . ?
N2 B2 C35 129.71(13) . . ?
C29 B2 C35 113.54(13) . . ?
C1 C2 C3 129.90(13) . . ?
C1 C2 B1 88.96(12) . . ?
C3 C2 B1 138.52(13) . . ?
C1 C2 Rh1 65.08(8) . . ?
C3 C2 Rh1 131.73(10) . . ?
B1 C2 Rh1 72.68(8) . . ?
C26 N2 B2 118.90(12) . . ?
C26 N2 C30 117.13(12) . . ?
B2 N2 C30 123.37(12) . . ?
C7 C8 C9 122.17(14) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C7 C6 117.76(14) . . ?
C8 C7 C11 121.05(14) . . ?
C6 C7 C11 121.19(14) . . ?
C7 C6 C5 121.64(14) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C5 C4 120.54(14) . . ?
C6 C5 C10 118.54(14) . . ?
C4 C5 C10 120.92(14) . . ?
C9 C4 C5 117.79(13) . . ?
C9 C4 B1 124.28(13) . . ?
C5 C4 B1 117.73(13) . . ?
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 . . ?
C8 C9 C4 120.08(14) . . ?
C8 C9 C12 118.20(13) . . ?
C4 C9 C12 121.71(13) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C13 C16 113.02(13) . . ?
N1 C13 C15 106.32(13) . . ?
C16 C13 C15 109.33(14) . . ?
N1 C13 C14 107.58(13) . . ?
C16 C13 C14 109.37(14) . . ?
C15 C13 C14 111.21(16) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 C25 110.09(14) . . ?
C24 C23 P1 117.51(12) . . ?
C25 C23 P1 112.53(12) . . ?
C24 C23 H23 105.2 . . ?
C25 C23 H23 105.2 . . ?
P1 C23 H23 105.2 . . ?
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 . . ?
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 . . ?
C27 C26 N2 121.24(13) . . ?
C27 C26 C34 117.02(13) . . ?
N2 C26 C34 121.15(12) . . ?
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 . . ?
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 . . ?
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 . . ?
C22 C20 C21 110.83(17) . . ?
C22 C20 P1 112.69(12) . . ?
C21 C20 P1 116.36(13) . . ?
C22 C20 H20 105.3 . . ?
C21 C20 H20 105.3 . . ?
P1 C20 H20 105.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 C19 110.77(14) . . ?
C18 C17 P1 112.74(12) . . ?
C19 C17 P1 110.45(11) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
P1 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C30 C31 112.28(12) . . ?
N2 C30 C32 107.33(11) . . ?
C31 C30 C32 104.49(13) . . ?
N2 C30 C33 113.02(13) . . ?
C31 C30 C33 106.43(13) . . ?
C32 C30 C33 113.04(13) . . ?
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 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 118.23(13) . . ?
C40 C35 B2 120.57(13) . . ?
C36 C35 B2 120.25(13) . . ?
C37 C36 C35 120.05(14) . . ?
C37 C36 C41 119.45(13) . . ?
C35 C36 C41 120.49(13) . . ?
C38 C37 C36 121.95(14) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 117.80(14) . . ?
C37 C38 C42 120.85(14) . . ?
C39 C38 C42 121.34(14) . . ?
C38 C39 C40 121.62(14) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C35 120.29(14) . . ?
C39 C40 C43 119.09(14) . . ?
C35 C40 C43 120.61(14) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C29 B2 120.43(14) . . ?
C28 C29 H29 119.8 . . ?
B2 C29 H29 119.8 . . ?
C29 C28 C27 120.18(13) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C27 C28 121.41(13) . . ?
C26 C27 C1 120.67(13) . . ?
C28 C27 C1 117.68(13) . . ?
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
N1 C1 1.4682(18) . ?
N1 C13 1.4876(19) . ?
N1 B1 1.528(2) . ?
N1 Rh1 2.1067(14) . ?
B1 C2 1.540(2) . ?
B1 C4 1.572(2) . ?
B1 C1 2.087(2) . ?
B1 Rh1 2.2694(18) . ?
Cl1 Rh1 2.3721(5) . ?
Rh1 C1 2.0491(15) . ?
Rh1 C2 2.1871(14) . ?
Rh1 P1 2.3192(7) . ?
C1 C2 1.436(2) . ?
C1 C27 1.478(2) . ?
P1 C23 1.8541(16) . ?
P1 C17 1.8543(18) . ?
P1 C20 1.8580(17) . ?
B2 N2 1.454(2) . ?
B2 C29 1.520(2) . ?
B2 C35 1.583(2) . ?
C2 C3 1.493(2) . ?
N2 C26 1.4061(19) . ?
N2 C30 1.5357(18) . ?
C8 C7 1.387(2) . ?
C8 C9 1.398(2) . ?
C8 H8 0.9500 . ?
C7 C6 1.392(2) . ?
C7 C11 1.512(2) . ?
C6 C5 1.393(2) . ?
C6 H6 0.9500 . ?
C5 C4 1.415(2) . ?
C5 C10 1.516(2) . ?
C4 C9 1.408(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C9 C12 1.508(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C16 1.521(2) . ?
C13 C15 1.523(2) . ?
C13 C14 1.524(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 C24 1.534(2) . ?
C23 C25 1.534(2) . ?
C23 H23 1.0000 . ?
C22 C20 1.524(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 C20 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 C27 1.383(2) . ?
C26 C34 1.511(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 1.0000 . ?
C19 C17 1.535(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 C18 1.530(2) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 C31 1.536(2) . ?
C30 C32 1.537(2) . ?
C30 C33 1.542(2) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.405(2) . ?
C35 C36 1.408(2) . ?
C36 C37 1.392(2) . ?
C36 C41 1.510(2) . ?
C37 C38 1.389(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 C42 1.510(2) . ?
C39 C40 1.395(2) . ?
C39 H39 0.9500 . ?
C40 C43 1.517(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C29 C28 1.347(2) . ?
C29 H29 0.9500 . ?
C28 C27 1.426(2) . ?
C28 H28 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
C1 N1 B1 C2 1.77(10) . . . . ?
C13 N1 B1 C2 156.06(15) . . . . ?
Rh1 N1 B1 C2 -65.13(8) . . . . ?
C1 N1 B1 C4 -164.90(16) . . . . ?
C13 N1 B1 C4 -10.6(3) . . . . ?
Rh1 N1 B1 C4 128.19(17) . . . . ?
C13 N1 B1 C1 154.29(19) . . . . ?
Rh1 N1 B1 C1 -66.90(7) . . . . ?
C1 N1 B1 Rh1 66.90(7) . . . . ?
C13 N1 B1 Rh1 -138.80(16) . . . . ?
C13 N1 C1 C2 -158.10(14) . . . . ?
B1 N1 C1 C2 -1.90(11) . . . . ?
Rh1 N1 C1 C2 72.98(8) . . . . ?
C13 N1 C1 C27 14.2(2) . . . . ?
B1 N1 C1 C27 170.42(15) . . . . ?
Rh1 N1 C1 C27 -114.69(15) . . . . ?
C13 N1 C1 Rh1 128.92(14) . . . . ?
B1 N1 C1 Rh1 -74.89(8) . . . . ?
C13 N1 C1 B1 -156.19(18) . . . . ?
Rh1 N1 C1 B1 74.89(8) . . . . ?
N1 C1 C2 C3 165.92(14) . . . . ?
C27 C1 C2 C3 -5.9(3) . . . . ?
Rh1 C1 C2 C3 -124.62(15) . . . . ?
B1 C1 C2 C3 164.0(2) . . . . ?
N1 C1 C2 B1 1.89(11) . . . . ?
C27 C1 C2 B1 -169.94(16) . . . . ?
Rh1 C1 C2 B1 71.34(8) . . . . ?
N1 C1 C2 Rh1 -69.45(8) . . . . ?
C27 C1 C2 Rh1 118.72(17) . . . . ?
B1 C1 C2 Rh1 -71.34(8) . . . . ?
N1 B1 C2 C1 -1.81(10) . . . . ?
C4 B1 C2 C1 164.64(17) . . . . ?
Rh1 B1 C2 C1 -64.17(8) . . . . ?
N1 B1 C2 C3 -163.23(17) . . . . ?
C4 B1 C2 C3 3.2(3) . . . . ?
C1 B1 C2 C3 -161.4(2) . . . . ?
Rh1 B1 C2 C3 134.41(19) . . . . ?
N1 B1 C2 Rh1 62.36(7) . . . . ?
C4 B1 C2 Rh1 -131.20(18) . . . . ?
C1 B1 C2 Rh1 64.17(8) . . . . ?
C29 B2 N2 C26 6.9(2) . . . . ?
C35 B2 N2 C26 -171.35(14) . . . . ?
C29 B2 N2 C30 -163.99(13) . . . . ?
C35 B2 N2 C30 17.8(2) . . . . ?
C9 C8 C7 C6 -1.3(2) . . . . ?
C9 C8 C7 C11 178.78(14) . . . . ?
C8 C7 C6 C5 1.3(2) . . . . ?
C11 C7 C6 C5 -178.81(14) . . . . ?
C7 C6 C5 C4 0.0(2) . . . . ?
C7 C6 C5 C10 -179.25(15) . . . . ?
C6 C5 C4 C9 -1.2(2) . . . . ?
C10 C5 C4 C9 177.99(14) . . . . ?
C6 C5 C4 B1 173.98(14) . . . . ?
C10 C5 C4 B1 -6.8(2) . . . . ?
N1 B1 C4 C9 -85.9(2) . . . . ?
C2 B1 C4 C9 113.38(19) . . . . ?
C1 B1 C4 C9 -167.1(6) . . . . ?
Rh1 B1 C4 C9 10.4(2) . . . . ?
N1 B1 C4 C5 99.30(19) . . . . ?
C2 B1 C4 C5 -61.5(2) . . . . ?
C1 B1 C4 C5 18.1(7) . . . . ?
Rh1 B1 C4 C5 -164.39(12) . . . . ?
C7 C8 C9 C4 0.1(2) . . . . ?
C7 C8 C9 C12 179.22(14) . . . . ?
C5 C4 C9 C8 1.2(2) . . . . ?
B1 C4 C9 C8 -173.67(14) . . . . ?
C5 C4 C9 C12 -177.91(14) . . . . ?
B1 C4 C9 C12 7.2(2) . . . . ?
C1 N1 C13 C16 -57.2(2) . . . . ?
B1 N1 C13 C16 157.80(15) . . . . ?
Rh1 N1 C13 C16 39.69(19) . . . . ?
C1 N1 C13 C15 -177.16(15) . . . . ?
B1 N1 C13 C15 37.9(2) . . . . ?
Rh1 N1 C13 C15 -80.25(17) . . . . ?
C1 N1 C13 C14 63.6(2) . . . . ?
B1 N1 C13 C14 -81.4(2) . . . . ?
Rh1 N1 C13 C14 160.53(12) . . . . ?
C17 P1 C23 C24 -43.17(14) . . . . ?
C20 P1 C23 C24 66.15(15) . . . . ?
Rh1 P1 C23 C24 -166.49(11) . . . . ?
C17 P1 C23 C25 -172.62(12) . . . . ?
C20 P1 C23 C25 -63.30(14) . . . . ?
Rh1 P1 C23 C25 64.06(12) . . . . ?
B2 N2 C26 C27 -12.0(2) . . . . ?
C30 N2 C26 C27 159.44(13) . . . . ?
B2 N2 C26 C34 158.92(14) . . . . ?
C30 N2 C26 C34 -29.62(19) . . . . ?
C23 P1 C20 C22 76.41(14) . . . . ?
C17 P1 C20 C22 -174.77(13) . . . . ?
Rh1 P1 C20 C22 -52.41(14) . . . . ?
C23 P1 C20 C21 -53.18(17) . . . . ?
C17 P1 C20 C21 55.64(17) . . . . ?
Rh1 P1 C20 C21 178.01(14) . . . . ?
C23 P1 C17 C18 170.49(12) . . . . ?
C20 P1 C17 C18 56.77(13) . . . . ?
Rh1 P1 C17 C18 -65.03(13) . . . . ?
C23 P1 C17 C19 -64.99(13) . . . . ?
C20 P1 C17 C19 -178.71(11) . . . . ?
Rh1 P1 C17 C19 59.49(12) . . . . ?
C26 N2 C30 C31 -171.30(13) . . . . ?
B2 N2 C30 C31 -0.26(19) . . . . ?
C26 N2 C30 C32 -57.02(17) . . . . ?
B2 N2 C30 C32 114.02(15) . . . . ?
C26 N2 C30 C33 68.30(16) . . . . ?
B2 N2 C30 C33 -120.67(15) . . . . ?
N2 B2 C35 C40 -115.42(18) . . . . ?
C29 B2 C35 C40 66.28(18) . . . . ?
N2 B2 C35 C36 75.9(2) . . . . ?
C29 B2 C35 C36 -102.36(16) . . . . ?
C40 C35 C36 C37 0.6(2) . . . . ?
B2 C35 C36 C37 169.48(13) . . . . ?
C40 C35 C36 C41 179.91(13) . . . . ?
B2 C35 C36 C41 -11.2(2) . . . . ?
C35 C36 C37 C38 -2.7(2) . . . . ?
C41 C36 C37 C38 177.98(13) . . . . ?
C36 C37 C38 C39 2.7(2) . . . . ?
C36 C37 C38 C42 -175.90(14) . . . . ?
C37 C38 C39 C40 -0.7(2) . . . . ?
C42 C38 C39 C40 177.88(14) . . . . ?
C38 C39 C40 C35 -1.3(2) . . . . ?
C38 C39 C40 C43 177.60(14) . . . . ?
C36 C35 C40 C39 1.3(2) . . . . ?
B2 C35 C40 C39 -167.52(13) . . . . ?
C36 C35 C40 C43 -177.52(14) . . . . ?
B2 C35 C40 C43 13.6(2) . . . . ?
N2 B2 C29 C28 2.4(2) . . . . ?
C35 B2 C29 C28 -179.08(14) . . . . ?
B2 C29 C28 C27 -6.8(2) . . . . ?
N2 C26 C27 C28 7.8(2) . . . . ?
C34 C26 C27 C28 -163.51(14) . . . . ?
N2 C26 C27 C1 -166.36(13) . . . . ?
C34 C26 C27 C1 22.3(2) . . . . ?
C29 C28 C27 C26 2.0(2) . . . . ?
C29 C28 C27 C1 176.30(15) . . . . ?
C2 C1 C27 C26 48.7(2) . . . . ?
N1 C1 C27 C26 -120.54(17) . . . . ?
Rh1 C1 C27 C26 148.48(12) . . . . ?
C2 C1 C27 C28 -125.62(17) . . . . ?
N1 C1 C27 C28 65.1(2) . . . . ?
Rh1 C1 C27 C28 -25.87(18) . . . . ?
