#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:24:18 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245934.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_7245934
loop_
_publ_author_name
'Qian, Chun'
'Zheng, Qingshu'
'Chen, Jie'
'Tu, Bo'
'Tu, Tao'
_publ_section_title
;
 Coordination assembly enables highly selective catalytic
 hydroaminomethylation of olefins
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              1368
_journal_page_last               1379
_journal_paper_doi               10.1039/D2GC04195B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C13.5 H17 B0.5 Cl F2 N2 Rh0.5'
_chemical_formula_weight         337.60
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-05-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.871(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6170(10)
_cell_length_b                   17.2920(12)
_cell_length_c                   13.8897(10)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      60.66
_cell_measurement_theta_min      3.82
_cell_volume                     2917.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.478
_diffrn_reflns_theta_min         5.346
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²+3.3470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5730
_reflns_number_total             6455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc04195b2.cif
_cod_data_source_block           ga_211016b_a
_cod_depositor_comments
'Adding full bibliography for 7245933--7245935.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13.50 H17 B0.50 Cl F2 N2 Rh0.50'
_cod_database_code               7245934
_shelx_shelxl_version_number     2016/6
_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   0.526
_shelx_estimated_absorpt_t_max   0.682
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 0.09459(2) 0.33238(2) 0.44392(2) 0.02143(7) Uani 1 1 d . . . . .
B1 B 0.2300(3) 0.4240(2) 0.0162(3) 0.0401(8) Uani 1 1 d . . . . .
F1 F 0.29295(19) 0.39982(18) 0.12033(19) 0.0781(8) Uani 1 1 d . . . . .
F2 F 0.3003(2) 0.44685(15) -0.0253(2) 0.0691(7) Uani 1 1 d . . . . .
F3 F 0.1667(2) 0.36397(18) -0.0421(3) 0.0948(10) Uani 1 1 d . . . . .
F4 F 0.1631(2) 0.48360(16) 0.0133(2) 0.0865(8) Uani 1 1 d . . . . .
N1 N 0.09028(19) 0.26427(13) 0.23937(18) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.08057(19) 0.17361(12) 0.34184(18) 0.0263(5) Uani 1 1 d . . . . .
N3 N -0.13681(18) 0.39276(13) 0.29327(17) 0.0259(4) Uani 1 1 d . . . . .
N4 N -0.14281(18) 0.30811(13) 0.40517(17) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.0845(2) 0.25156(15) 0.3332(2) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.0851(2) 0.13663(16) 0.2552(2) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.0874(2) 0.05875(17) 0.2314(3) 0.0360(6) Uani 1 1 d . . . . .
H3 H 0.084252 0.018918 0.277084 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0944(3) 0.04290(19) 0.1371(3) 0.0419(7) Uani 1 1 d . . . . .
H4 H 0.096093 -0.009530 0.117436 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0991(3) 0.10072(19) 0.0703(3) 0.0412(7) Uani 1 1 d . . . . .
H5 H 0.103724 0.086810 0.006296 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0972(3) 0.17844(19) 0.0943(2) 0.0380(7) Uani 1 1 d . . . . .
H6 H 0.100353 0.218229 0.048642 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0904(2) 0.19465(16) 0.1892(2) 0.0284(5) Uani 1 1 d . . . . .
C8 C 0.1059(3) 0.33898(17) 0.1998(3) 0.0441(8) Uani 1 1 d . . . . .
H8A H 0.114055 0.379215 0.252522 0.066 Uiso 1 1 calc R U . . .
H8B H 0.041947 0.350633 0.130947 0.066 Uiso 1 1 calc R U . . .
H8C H 0.172327 0.337323 0.189135 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0751(3) 0.13222(18) 0.4301(2) 0.0402(7) Uani 1 1 d . . . . .
H9A H 0.085578 0.168620 0.488084 0.060 Uiso 1 1 calc R U . . .
H9B H 0.132971 0.092786 0.457664 0.060 Uiso 1 1 calc R U . . .
H9C H 0.002943 0.107308 0.404284 0.060 Uiso 1 1 calc R U . . .
C10 C -0.0727(2) 0.34515(15) 0.3754(2) 0.0253(5) Uani 1 1 d . . . . .
C11 C -0.2511(2) 0.33114(15) 0.3412(2) 0.0280(5) Uani 1 1 d . . . . .
C12 C -0.3502(2) 0.30892(18) 0.3390(2) 0.0354(6) Uani 1 1 d . . . . .
H12 H -0.353509 0.271517 0.387559 0.042 Uiso 1 1 calc R U . . .
C13 C -0.4442(3) 0.3448(2) 0.2615(3) 0.0415(7) Uani 1 1 d . . . . .
H13 H -0.513785 0.331470 0.257179 0.050 Uiso 1 1 calc R U . . .
C14 C -0.4399(2) 0.39924(19) 0.1903(2) 0.0393(7) Uani 1 1 d . . . . .
H14 H -0.506419 0.421953 0.138579 0.047 Uiso 1 1 calc R U . . .
C15 C -0.3411(2) 0.42147(18) 0.1924(2) 0.0336(6) Uani 1 1 d . . . . .
H15 H -0.337793 0.459055 0.144081 0.040 Uiso 1 1 calc R U . . .
C16 C -0.2469(2) 0.38547(16) 0.2696(2) 0.0275(5) Uani 1 1 d . . . . .
C17 C -0.0977(3) 0.44553(18) 0.2360(2) 0.0365(6) Uani 1 1 d . . . . .
H17A H -0.017238 0.448823 0.274451 0.055 Uiso 1 1 calc R U . . .
H17B H -0.129419 0.496948 0.232556 0.055 Uiso 1 1 calc R U . . .
H17C H -0.120258 0.426239 0.162712 0.055 Uiso 1 1 calc R U . . .
C18 C -0.1117(3) 0.25113(18) 0.4914(2) 0.0364(6) Uani 1 1 d . . . . .
H18A H -0.136861 0.199793 0.459976 0.055 Uiso 1 1 calc R U . . .
H18B H -0.145965 0.264545 0.537876 0.055 Uiso 1 1 calc R U . . .
H18C H -0.031485 0.250745 0.534224 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2624(2) 0.29515(17) 0.5575(2) 0.0309(6) Uani 1 1 d D . . . .
H19 H 0.266(3) 0.2412(16) 0.545(2) 0.033(8) Uiso 1 1 d D . . . .
C20 C 0.2699(2) 0.34608(17) 0.4849(3) 0.0349(6) Uani 1 1 d D . . . .
H20 H 0.282(3) 0.321(2) 0.424(3) 0.047(10) Uiso 1 1 d D . . . .
C21 C 0.2889(5) 0.4311(3) 0.4884(6) 0.0326(14) Uani 0.683(18) 1 d . U P A 1
H21A H 0.256449 0.451307 0.413610 0.039 Uiso 0.683(18) 1 calc R U P A 1
H21B H 0.369138 0.441074 0.521738 0.039 Uiso 0.683(18) 1 calc R U P A 1
C22 C 0.2394(6) 0.4749(5) 0.5517(7) 0.0318(16) Uani 0.683(18) 1 d . U P A 1
H22A H 0.287767 0.468769 0.629965 0.038 Uiso 0.683(18) 1 calc R U P A 1
H22B H 0.235405 0.530685 0.534243 0.038 Uiso 0.683(18) 1 calc R U P A 1
C21' C 0.3154(10) 0.4274(6) 0.5409(17) 0.039(4) Uani 0.317(18) 1 d D U P A 2
H21C H 0.356540 0.420410 0.620056 0.046 Uiso 0.317(18) 1 calc R U P A 2
H21D H 0.366536 0.448858 0.514989 0.046 Uiso 0.317(18) 1 calc R U P A 2
C22' C 0.2215(13) 0.4831(11) 0.5152(16) 0.037(4) Uani 0.317(18) 1 d D U P A 2
H22C H 0.195770 0.502762 0.440753 0.044 Uiso 0.317(18) 1 calc R U P A 2
H22D H 0.248147 0.527747 0.565032 0.044 Uiso 0.317(18) 1 calc R U P A 2
C23 C 0.1251(2) 0.44541(16) 0.5251(2) 0.0295(6) Uani 1 1 d D . . . .
H23 H 0.060(2) 0.4746(18) 0.476(2) 0.037(8) Uiso 1 1 d D . . . .
C24 C 0.1091(2) 0.39214(17) 0.5902(2) 0.0312(6) Uani 1 1 d D . . . .
H24 H 0.037(2) 0.3911(18) 0.587(2) 0.033(8) Uiso 1 1 d D . . . .
C25 C 0.1968(3) 0.3518(3) 0.6870(3) 0.0572(10) Uani 1 1 d . . . . .
H25A H 0.229317 0.389756 0.746578 0.069 Uiso 1 1 calc R U . . .
H25B H 0.161162 0.311005 0.710321 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2862(3) 0.3164(3) 0.6710(3) 0.0541(10) Uani 1 1 d . . . . .
H26A H 0.309740 0.268905 0.715589 0.065 Uiso 1 1 calc R U . . .
H26B H 0.349470 0.352481 0.699493 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0979(3) 0.5977(2) 0.1571(3) 0.0537(9) Uani 1 1 d . . . . .
H27A H 0.026548 0.576141 0.103908 0.064 Uiso 1 1 calc R U . . .
H27B H 0.156225 0.560262 0.165497 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12202(10) 0.68481(8) 0.10746(12) 0.0922(5) Uani 1 1 d . . . . .
Cl2 Cl 0.09541(12) 0.60857(10) 0.28049(10) 0.0950(5) 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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 '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
C1 Rh1 C10 92.42(10) . . ?
C1 Rh1 C23 158.36(11) . . ?
C10 Rh1 C23 93.15(10) . . ?
C1 Rh1 C20 87.94(11) . . ?
C10 Rh1 C20 163.28(11) . . ?
C23 Rh1 C20 80.84(11) . . ?
C1 Rh1 C19 91.94(10) . . ?
C10 Rh1 C19 160.07(11) . . ?
C23 Rh1 C19 89.90(11) . . ?
C20 Rh1 C19 36.39(11) . . ?
C1 Rh1 C24 164.56(11) . . ?
C10 Rh1 C24 89.71(10) . . ?
C23 Rh1 C24 36.36(11) . . ?
C20 Rh1 C24 94.38(12) . . ?
C19 Rh1 C24 81.13(11) . . ?
F3 B1 F4 108.9(3) . . ?
F3 B1 F1 108.7(3) . . ?
F4 B1 F1 110.6(3) . . ?
F3 B1 F2 110.1(3) . . ?
F4 B1 F2 110.6(3) . . ?
F1 B1 F2 107.9(3) . . ?
C1 N1 C7 110.7(2) . . ?
C1 N1 C8 126.0(2) . . ?
C7 N1 C8 123.0(2) . . ?
C1 N2 C2 111.2(2) . . ?
C1 N2 C9 125.7(2) . . ?
C2 N2 C9 123.0(2) . . ?
C10 N3 C16 111.1(2) . . ?
C10 N3 C17 125.7(2) . . ?
C16 N3 C17 123.3(2) . . ?
C10 N4 C11 111.0(2) . . ?
C10 N4 C18 125.8(2) . . ?
C11 N4 C18 123.2(2) . . ?
N2 C1 N1 105.5(2) . . ?
N2 C1 Rh1 127.39(19) . . ?
N1 C1 Rh1 126.87(19) . . ?
C7 C2 N2 106.0(2) . . ?
C7 C2 C3 122.2(3) . . ?
N2 C2 C3 131.8(3) . . ?
C4 C3 C2 115.8(3) . . ?
C4 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C3 C4 C5 122.4(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 116.1(3) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C2 C7 N1 106.5(2) . . ?
C2 C7 C6 121.8(3) . . ?
N1 C7 C6 131.6(3) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 N4 105.5(2) . . ?
N3 C10 Rh1 127.9(2) . . ?
N4 C10 Rh1 126.53(19) . . ?
C16 C11 C12 121.7(3) . . ?
C16 C11 N4 106.0(2) . . ?
C12 C11 N4 132.2(3) . . ?
C11 C12 C13 116.0(3) . . ?
C11 C12 H12 122.0 . . ?
C13 C12 H12 122.0 . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 116.1(3) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 H15 122.0 . . ?
C11 C16 N3 106.4(2) . . ?
C11 C16 C15 122.2(3) . . ?
N3 C16 C15 131.4(3) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C26 124.0(3) . . ?
C20 C19 Rh1 71.68(16) . . ?
C26 C19 Rh1 109.9(2) . . ?
C20 C19 H19 117.8(19) . . ?
C26 C19 H19 115.0(19) . . ?
Rh1 C19 H19 106.3(19) . . ?
C19 C20 C21 132.6(4) . . ?
C19 C20 C21' 110.4(7) . . ?
C19 C20 Rh1 71.93(16) . . ?
C21 C20 Rh1 105.4(3) . . ?
C21' C20 Rh1 111.0(4) . . ?
C19 C20 H20 115(2) . . ?
C21 C20 H20 110(2) . . ?
C21' C20 H20 127(2) . . ?
Rh1 C20 H20 107(2) . . ?
C20 C21 C22 113.1(5) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 111.4(6) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22' C21' C20 110.4(12) . . ?
C22' C21' H21C 109.6 . . ?
C20 C21' H21C 109.6 . . ?
C22' C21' H21D 109.6 . . ?
C20 C21' H21D 109.6 . . ?
H21C C21' H21D 108.1 . . ?
C21' C22' C23 112.2(13) . . ?
C21' C22' H22C 109.2 . . ?
C23 C22' H22C 109.2 . . ?
C21' C22' H22D 109.2 . . ?
C23 C22' H22D 109.2 . . ?
H22C C22' H22D 107.9 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 C22' 138.0(7) . . ?
C24 C23 Rh1 72.11(16) . . ?
C22 C23 Rh1 111.0(4) . . ?
C22' C23 Rh1 107.7(8) . . ?
C24 C23 H23 116(2) . . ?
C22 C23 H23 120(2) . . ?
C22' C23 H23 105(2) . . ?
Rh1 C23 H23 101.7(19) . . ?
C23 C24 C25 126.8(3) . . ?
C23 C24 Rh1 71.52(15) . . ?
C25 C24 Rh1 108.0(2) . . ?
C23 C24 H24 116.4(19) . . ?
C25 C24 H24 114.3(19) . . ?
Rh1 C24 H24 106.6(19) . . ?
C26 C25 C24 115.9(3) . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C19 117.4(3) . . ?
C25 C26 H26A 108.0 . . ?
C19 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
C19 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
Cl2 C27 Cl1 112.7(2) . . ?
Cl2 C27 H27A 109.0 . . ?
Cl1 C27 H27A 109.0 . . ?
Cl2 C27 H27B 109.0 . . ?
Cl1 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
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 2.036(3) . ?
Rh1 C10 2.045(3) . ?
Rh1 C23 2.200(3) . ?
Rh1 C20 2.203(3) . ?
Rh1 C19 2.206(3) . ?
Rh1 C24 2.208(3) . ?
B1 F3 1.358(4) . ?
B1 F4 1.365(4) . ?
B1 F1 1.371(4) . ?
B1 F2 1.379(4) . ?
N1 C1 1.359(3) . ?
N1 C7 1.391(3) . ?
N1 C8 1.457(4) . ?
N2 C1 1.356(3) . ?
N2 C2 1.389(3) . ?
N2 C9 1.451(3) . ?
N3 C10 1.357(3) . ?
N3 C16 1.388(3) . ?
N3 C17 1.459(4) . ?
N4 C10 1.360(3) . ?
N4 C11 1.393(3) . ?
N4 C18 1.458(3) . ?
C2 C7 1.382(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.387(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
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 C20 1.377(4) . ?
C19 C26 1.506(4) . ?
C19 H19 0.95(3) . ?
C20 C21 1.490(6) . ?
C20 C21' 1.591(13) . ?
C20 H20 1.02(3) . ?
C21 C22 1.529(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21' C22' 1.509(16) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23 1.527(16) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23 C24 1.375(4) . ?
C23 H23 0.98(3) . ?
C24 C25 1.506(4) . ?
C24 H24 0.97(3) . ?
C25 C26 1.467(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 Cl2 1.740(4) . ?
C27 Cl1 1.748(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
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 N2 C1 N1 0.7(3) . . . . ?
C9 N2 C1 N1 179.3(3) . . . . ?
C2 N2 C1 Rh1 -174.00(18) . . . . ?
C9 N2 C1 Rh1 4.6(4) . . . . ?
C7 N1 C1 N2 -0.2(3) . . . . ?
C8 N1 C1 N2 -174.2(3) . . . . ?
C7 N1 C1 Rh1 174.53(19) . . . . ?
C8 N1 C1 Rh1 0.6(4) . . . . ?
C1 N2 C2 C7 -0.9(3) . . . . ?
C9 N2 C2 C7 -179.6(3) . . . . ?
C1 N2 C2 C3 177.4(3) . . . . ?
C9 N2 C2 C3 -1.2(5) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
N2 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
N2 C2 C7 N1 0.8(3) . . . . ?
C3 C2 C7 N1 -177.8(3) . . . . ?
N2 C2 C7 C6 179.2(3) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C1 N1 C7 C2 -0.3(3) . . . . ?
C8 N1 C7 C2 173.8(3) . . . . ?
C1 N1 C7 C6 -178.6(3) . . . . ?
C8 N1 C7 C6 -4.5(5) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
C5 C6 C7 N1 177.6(3) . . . . ?
C16 N3 C10 N4 -0.9(3) . . . . ?
C17 N3 C10 N4 178.9(2) . . . . ?
C16 N3 C10 Rh1 -179.63(18) . . . . ?
C17 N3 C10 Rh1 0.1(4) . . . . ?
C11 N4 C10 N3 0.9(3) . . . . ?
C18 N4 C10 N3 -179.6(2) . . . . ?
C11 N4 C10 Rh1 179.72(18) . . . . ?
C18 N4 C10 Rh1 -0.8(4) . . . . ?
C10 N4 C11 C16 -0.6(3) . . . . ?
C18 N4 C11 C16 179.9(2) . . . . ?
C10 N4 C11 C12 178.5(3) . . . . ?
C18 N4 C11 C12 -1.0(4) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
N4 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C12 C11 C16 N3 -179.2(2) . . . . ?
N4 C11 C16 N3 0.1(3) . . . . ?
C12 C11 C16 C15 0.7(4) . . . . ?
N4 C11 C16 C15 179.9(2) . . . . ?
C10 N3 C16 C11 0.5(3) . . . . ?
C17 N3 C16 C11 -179.3(2) . . . . ?
C10 N3 C16 C15 -179.3(3) . . . . ?
C17 N3 C16 C15 0.9(4) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C14 C15 C16 N3 179.1(3) . . . . ?
C26 C19 C20 C21 -7.5(6) . . . . ?
Rh1 C19 C20 C21 94.6(4) . . . . ?
C26 C19 C20 C21' 4.2(6) . . . . ?
Rh1 C19 C20 C21' 106.3(5) . . . . ?
C26 C19 C20 Rh1 -102.1(3) . . . . ?
C19 C20 C21 C22 -33.0(9) . . . . ?
Rh1 C20 C21 C22 46.4(8) . . . . ?
C20 C21 C22 C23 -43.0(10) . . . . ?
C19 C20 C21' C22' -98.2(16) . . . . ?
Rh1 C20 C21' C22' -20.4(18) . . . . ?
C20 C21' C22' C23 44(2) . . . . ?
C21 C22 C23 C24 97.3(7) . . . . ?
C21 C22 C23 Rh1 16.1(9) . . . . ?
C21' C22' C23 C24 37(2) . . . . ?
C21' C22' C23 Rh1 -45.7(19) . . . . ?
C22 C23 C24 C25 -5.1(6) . . . . ?
C22' C23 C24 C25 2.3(13) . . . . ?
Rh1 C23 C24 C25 99.1(3) . . . . ?
C22 C23 C24 Rh1 -104.2(4) . . . . ?
C22' C23 C24 Rh1 -96.8(12) . . . . ?
C23 C24 C25 C26 -49.3(5) . . . . ?
Rh1 C24 C25 C26 30.8(5) . . . . ?
C24 C25 C26 C19 -23.8(6) . . . . ?
C20 C19 C26 C25 84.4(5) . . . . ?
Rh1 C19 C26 C25 3.5(5) . . . . ?
