#------------------------------------------------------------------------------
#$Date: 2023-07-29 01:53:12 +0300 (Sat, 29 Jul 2023) $
#$Revision: 285376 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/35/7713577.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_7713577
loop_
_publ_author_name
'Jiménez, M. Victoria'
'González-Lainez, Miguel'
'Passarelli, Vincenzo'
'Pérez-Torrente, Jesús J.'
_publ_section_title
;
 β-(Z)-Selective Alkyne Hydrosilylation by a N,O-Functionalized NHC-based
 Rhodium(I) Catalyst
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01911J
_journal_year                    2023
_chemical_formula_moiety         'C23 H33 N3 O Rh, F6 P'
_chemical_formula_sum            'C23 H33 F6 N3 O P Rh'
_chemical_formula_weight         615.40
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.166(2)
_cell_angle_beta                 104.253(2)
_cell_angle_gamma                100.643(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7280(13)
_cell_length_b                   11.3893(15)
_cell_length_c                   12.1763(16)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.081
_cell_measurement_theta_min      2.196
_cell_volume                     1224.0(3)
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART APEX-DUO CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_min         1.812
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 

 within SAINT+ package, v. 6.45.   

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0284
_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)+(0.0311P)²+0.7004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5578
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01911j3.cif
_cod_data_source_block           cmpd_3_VPX76D
_cod_database_code               7713577
_shelx_shelxl_version_number     2014/7
_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.
;
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
C1 C 0.3373(2) 0.10664(18) 0.12915(17) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.2121(2) 0.00110(19) -0.06339(18) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.1538 -0.0654 -0.1329 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2697(2) 0.1200(2) -0.05843(18) 0.0191(4) Uani 1 1 d . . . . .
H4 H 0.2593 0.1538 -0.1231 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2161(2) -0.12509(18) 0.08351(18) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.1801(2) -0.0938(2) 0.20062(18) 0.0198(4) Uani 1 1 d . . . . .
H7A H 0.2647 -0.0325 0.2628 0.030 Uiso 1 1 calc R U . . .
H7B H 0.1576 -0.1703 0.2233 0.030 Uiso 1 1 calc R U . . .
H7C H 0.0950 -0.0585 0.1910 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3463(3) -0.1836(2) 0.0906(2) 0.0244(5) Uani 1 1 d . . . . .
H8A H 0.3640 -0.2031 0.0132 0.037 Uiso 1 1 calc R U . . .
H8B H 0.3241 -0.2609 0.1121 0.037 Uiso 1 1 calc R U . . .
H8C H 0.4340 -0.1244 0.1510 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0810(3) -0.2152(2) -0.0132(2) 0.0277(5) Uani 1 1 d . . . . .
H9A H 0.0015 -0.1734 -0.0251 0.042 Uiso 1 1 calc R U . . .
H9B H 0.0496 -0.2893 0.0108 0.042 Uiso 1 1 calc R U . . .
H9C H 0.1050 -0.2410 -0.0876 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4094(2) 0.31928(18) 0.11084(18) 0.0168(4) Uani 1 1 d . . . . .
H10A H 0.4096 0.3584 0.0467 0.020 Uiso 1 1 calc R U . . .
H10B H 0.5119 0.3379 0.1621 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3162(2) 0.37096(18) 0.18341(17) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.1956(2) 0.3430(2) 0.32203(18) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.1197(2) 0.4302(2) 0.29848(19) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.0492 0.4477 0.3376 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1464(2) 0.4919(2) 0.2181(2) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.0984 0.5547 0.2042 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2449(2) 0.46001(19) 0.15810(19) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.2631 0.4988 0.1005 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1594(2) 0.2665(2) 0.40041(19) 0.0247(5) Uani 1 1 d . . . . .
H17A H 0.2499 0.2522 0.4473 0.030 Uiso 1 1 calc R U . . .
H17B H 0.1140 0.3114 0.4563 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0262(3) 0.0704(2) 0.3960(2) 0.0342(6) Uani 1 1 d . . . . .
H19A H 0.1165 0.0535 0.4379 0.051 Uiso 1 1 calc R U . . .
H19B H -0.0436 -0.0088 0.3436 0.051 Uiso 1 1 calc R U . . .
H19C H -0.0173 0.1121 0.4540 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6124(2) 0.36419(18) 0.43557(18) 0.0165(4) Uani 1 1 d D . . . .
H20 H 0.5937 0.4467 0.4313 0.020 Uiso 1 1 calc R U . . .
C21 C 0.5369(2) 0.30929(18) 0.49875(17) 0.0162(4) Uani 1 1 d . . . . .
H21 H 0.4731 0.3590 0.5310 0.019 Uiso 1 1 calc DR U . . .
C22 C 0.5817(2) 0.22124(19) 0.56669(18) 0.0187(4) Uani 1 1 d . . . . .
H22A H 0.4947 0.1760 0.5820 0.022 Uiso 1 1 calc R U . . .
H22B H 0.6549 0.2706 0.6445 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6478(2) 0.12523(19) 0.49891(18) 0.0182(4) Uani 1 1 d . . . . .
H23A H 0.7541 0.1626 0.5167 0.022 Uiso 1 1 calc R U . . .
H23B H 0.6367 0.0506 0.5272 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5743(2) 0.08417(18) 0.36420(18) 0.0171(4) Uani 1 1 d D . . . .
H24 H 0.5243 -0.0075 0.3294 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6257(2) 0.13603(19) 0.28614(18) 0.0174(4) Uani 1 1 d . . . . .
H25 H 0.6071 0.0743 0.2065 0.021 Uiso 1 1 calc DR U . . .
C26 C 0.7545(2) 0.2483(2) 0.31775(19) 0.0200(4) Uani 1 1 d . . . . .
H26A H 0.7460 0.2822 0.2496 0.024 Uiso 1 1 calc R U . . .
H26B H 0.8465 0.2210 0.3320 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7638(2) 0.35285(19) 0.42853(18) 0.0180(4) Uani 1 1 d . . . . .
H27A H 0.8170 0.3352 0.5006 0.022 Uiso 1 1 calc R U . . .
H27B H 0.8205 0.4337 0.4268 0.022 Uiso 1 1 calc R U . . .
N2 N 0.25386(18) -0.00637(15) 0.05227(14) 0.0154(3) Uani 1 1 d . . . . .
N5 N 0.34673(18) 0.18298(15) 0.05957(14) 0.0152(3) Uani 1 1 d . . . . .
N12 N 0.29759(18) 0.31750(15) 0.26827(15) 0.0159(3) Uani 1 1 d . . . . .
O18 O 0.05974(18) 0.14997(14) 0.32634(14) 0.0248(3) Uani 1 1 d . . . . .
F1 F 1.37619(15) 0.39992(15) 0.86644(13) 0.0361(3) Uani 1 1 d . . . . .
F2 F 1.22645(17) 0.52377(13) 0.82144(13) 0.0345(3) Uani 1 1 d . . . . .
F3 F 1.07504(14) 0.36145(14) 0.66468(12) 0.0310(3) Uani 1 1 d . . . . .
F4 F 1.22373(17) 0.23729(13) 0.70988(14) 0.0344(3) Uani 1 1 d . . . . .
F5 F 1.13459(16) 0.33983(14) 0.84978(13) 0.0327(3) Uani 1 1 d . . . . .
F6 F 1.31718(15) 0.42190(13) 0.68265(12) 0.0294(3) Uani 1 1 d . . . . .
P1 P 1.22574(6) 0.38066(5) 0.76582(5) 0.01931(11) Uani 1 1 d . . . . .
Rh1 Rh 0.44053(2) 0.20180(2) 0.30699(2) 0.01287(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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 C1 N5 104.56(16) . . ?
N2 C1 Rh1 143.23(15) . . ?
N5 C1 Rh1 112.09(13) . . ?
C4 C3 N2 107.38(18) . . ?
C4 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C4 N5 106.24(17) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
N2 C6 C9 109.13(17) . . ?
N2 C6 C7 108.52(16) . . ?
C9 C6 C7 108.70(17) . . ?
N2 C6 C8 108.31(16) . . ?
C9 C6 C8 109.53(18) . . ?
C7 C6 C8 112.59(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 108.03(16) . . ?
N5 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N5 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N12 C11 C16 122.07(19) . . ?
N12 C11 C10 115.79(17) . . ?
C16 C11 C10 121.94(18) . . ?
N12 C13 C14 121.0(2) . . ?
N12 C13 C17 117.64(19) . . ?
C14 C13 C17 121.19(19) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 119.0(2) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O18 C17 C13 108.08(17) . . ?
O18 C17 H17A 110.1 . . ?
C13 C17 H17A 110.1 . . ?
O18 C17 H17B 110.1 . . ?
C13 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C27 125.13(18) . . ?
C21 C20 Rh1 72.98(11) . . ?
C27 C20 Rh1 110.70(13) . . ?
C21 C20 H20 113.6 . . ?
C27 C20 H20 113.6 . . ?
Rh1 C20 H20 113.6 . . ?
C20 C21 C22 127.05(18) . . ?
C20 C21 Rh1 70.98(11) . . ?
C22 C21 Rh1 108.68(13) . . ?
C20 C21 H21 113.8 . . ?
C22 C21 H21 113.8 . . ?
Rh1 C21 H21 113.8 . . ?
C21 C22 C23 112.24(16) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.38(16) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 124.93(18) . . ?
C25 C24 Rh1 70.00(11) . . ?
C23 C24 Rh1 113.65(13) . . ?
C25 C24 H24 113.6 . . ?
C23 C24 H24 113.6 . . ?
Rh1 C24 H24 113.6 . . ?
C24 C25 C26 126.82(19) . . ?
C24 C25 Rh1 72.34(12) . . ?
C26 C25 Rh1 108.31(13) . . ?
C24 C25 H25 113.7 . . ?
C26 C25 H25 113.7 . . ?
Rh1 C25 H25 113.7 . . ?
C25 C26 C27 112.78(17) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C20 C27 C26 112.03(16) . . ?
C20 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C20 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C1 N2 C3 110.27(16) . . ?
C1 N2 C6 125.95(16) . . ?
C3 N2 C6 123.73(16) . . ?
C1 N5 C4 111.55(16) . . ?
C1 N5 C10 121.83(16) . . ?
C4 N5 C10 125.74(16) . . ?
C13 N12 C11 118.85(17) . . ?
C13 N12 Rh1 126.13(14) . . ?
C11 N12 Rh1 115.00(13) . . ?
C17 O18 C19 110.64(18) . . ?
F1 P1 F6 89.75(8) . . ?
F1 P1 F4 90.04(9) . . ?
F6 P1 F4 90.15(8) . . ?
F1 P1 F2 90.33(9) . . ?
F6 P1 F2 90.07(8) . . ?
F4 P1 F2 179.58(9) . . ?
F1 P1 F3 179.86(9) . . ?
F6 P1 F3 90.11(8) . . ?
F4 P1 F3 89.96(8) . . ?
F2 P1 F3 89.67(8) . . ?
F1 P1 F5 90.04(8) . . ?
F6 P1 F5 179.72(10) . . ?
F4 P1 F5 90.03(8) . . ?
F2 P1 F5 89.75(8) . . ?
F3 P1 F5 90.10(8) . . ?
C1 Rh1 C25 87.28(8) . . ?
C1 Rh1 N12 81.23(7) . . ?
C25 Rh1 N12 149.16(7) . . ?
C1 Rh1 C24 103.17(8) . . ?
C25 Rh1 C24 37.66(8) . . ?
N12 Rh1 C24 172.89(7) . . ?
C1 Rh1 C20 145.34(8) . . ?
C25 Rh1 C20 81.90(8) . . ?
N12 Rh1 C20 91.45(7) . . ?
C24 Rh1 C20 87.98(7) . . ?
C1 Rh1 C21 175.73(7) . . ?
C25 Rh1 C21 96.98(8) . . ?
N12 Rh1 C21 94.94(7) . . ?
C24 Rh1 C21 80.46(7) . . ?
C20 Rh1 C21 36.04(7) . . ?
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
C1 N2 1.357(2) . ?
C1 N5 1.361(2) . ?
C1 Rh1 2.0618(19) . ?
C3 C4 1.347(3) . ?
C3 N2 1.395(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.381(3) . ?
C4 H4 0.9500 . ?
C6 N2 1.498(3) . ?
C6 C9 1.522(3) . ?
C6 C7 1.525(3) . ?
C6 C8 1.530(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.470(2) . ?
C10 C11 1.512(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.353(3) . ?
C11 C16 1.383(3) . ?
C13 N12 1.353(3) . ?
C13 C14 1.385(3) . ?
C13 C17 1.501(3) . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O18 1.422(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 O18 1.431(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.366(3) . ?
C20 C27 1.524(3) . ?
C20 Rh1 2.1950(19) . ?
C20 H20 1.0000 . ?
C21 C22 1.507(3) . ?
C21 Rh1 2.2200(19) . ?
C21 H21 1.0000 . ?
C22 C23 1.539(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.379(3) . ?
C24 Rh1 2.1511(19) . ?
C24 H24 1.0000 . ?
C25 C26 1.511(3) . ?
C25 Rh1 2.121(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.536(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N12 Rh1 2.1331(17) . ?
F1 P1 1.5995(14) . ?
F2 P1 1.6027(15) . ?
F3 P1 1.6044(14) . ?
F4 P1 1.6025(14) . ?
F5 P1 1.6046(14) . ?
F6 P1 1.5999(14) . ?
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
N2 C3 C4 N5 0.6(2) . . . . ?
N5 C10 C11 N12 54.7(2) . . . . ?
N5 C10 C11 C16 -120.2(2) . . . . ?
N12 C13 C14 C15 0.7(3) . . . . ?
C17 C13 C14 C15 -174.49(19) . . . . ?
C13 C14 C15 C16 3.0(3) . . . . ?
N12 C11 C16 C15 -2.7(3) . . . . ?
C10 C11 C16 C15 171.87(18) . . . . ?
C14 C15 C16 C11 -2.0(3) . . . . ?
N12 C13 C17 O18 -80.4(2) . . . . ?
C14 C13 C17 O18 94.9(2) . . . . ?
C27 C20 C21 C22 -4.2(3) . . . . ?
Rh1 C20 C21 C22 99.5(2) . . . . ?
C27 C20 C21 Rh1 -103.68(19) . . . . ?
C20 C21 C22 C23 -41.2(3) . . . . ?
Rh1 C21 C22 C23 38.64(19) . . . . ?
C21 C22 C23 C24 -35.2(2) . . . . ?
C22 C23 C24 C25 95.2(2) . . . . ?
C22 C23 C24 Rh1 13.8(2) . . . . ?
C23 C24 C25 C26 -5.5(3) . . . . ?
Rh1 C24 C25 C26 100.0(2) . . . . ?
C23 C24 C25 Rh1 -105.46(19) . . . . ?
C24 C25 C26 C27 -39.4(3) . . . . ?
Rh1 C25 C26 C27 41.9(2) . . . . ?
C21 C20 C27 C26 95.6(2) . . . . ?
Rh1 C20 C27 C26 12.3(2) . . . . ?
C25 C26 C27 C20 -36.1(2) . . . . ?
N5 C1 N2 C3 -0.3(2) . . . . ?
Rh1 C1 N2 C3 175.06(19) . . . . ?
N5 C1 N2 C6 177.04(17) . . . . ?
Rh1 C1 N2 C6 -7.6(4) . . . . ?
C4 C3 N2 C1 -0.2(2) . . . . ?
C4 C3 N2 C6 -177.58(18) . . . . ?
C9 C6 N2 C1 159.78(19) . . . . ?
C7 C6 N2 C1 41.5(3) . . . . ?
C8 C6 N2 C1 -81.0(2) . . . . ?
C9 C6 N2 C3 -23.2(3) . . . . ?
C7 C6 N2 C3 -141.54(18) . . . . ?
C8 C6 N2 C3 95.9(2) . . . . ?
N2 C1 N5 C4 0.7(2) . . . . ?
Rh1 C1 N5 C4 -176.34(13) . . . . ?
N2 C1 N5 C10 170.49(16) . . . . ?
Rh1 C1 N5 C10 -6.5(2) . . . . ?
C3 C4 N5 C1 -0.8(2) . . . . ?
C3 C4 N5 C10 -170.13(18) . . . . ?
C11 C10 N5 C1 -61.4(2) . . . . ?
C11 C10 N5 C4 106.9(2) . . . . ?
C14 C13 N12 C11 -5.3(3) . . . . ?
C17 C13 N12 C11 169.97(18) . . . . ?
C14 C13 N12 Rh1 173.01(14) . . . . ?
C17 C13 N12 Rh1 -11.7(3) . . . . ?
C16 C11 N12 C13 6.4(3) . . . . ?
C10 C11 N12 C13 -168.48(17) . . . . ?
C16 C11 N12 Rh1 -172.11(15) . . . . ?
C10 C11 N12 Rh1 13.0(2) . . . . ?
C13 C17 O18 C19 177.37(18) . . . . ?
