#------------------------------------------------------------------------------
#$Date: 2022-05-12 01:54:19 +0300 (Thu, 12 May 2022) $
#$Revision: 275349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710240.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_7710240
loop_
_publ_author_name
'Vidlak, Julia F.'
'Cosio, Mario N.'
'Sriramaneni, Nihal K.'
'Bhuvanesh, Nattamai'
'Ozerov, Oleg V.'
'Johnson, Miles W.'
_publ_section_title
;
 Synthesis of pyrrole-based PSiP pincer ligands and their palladium,
 rhodium, and platinum complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00948J
_journal_year                    2022
_chemical_formula_moiety         'C52 H44 N2 O P3 Rh Si'
_chemical_formula_sum            'C52 H44 N2 O P3 Rh Si'
_chemical_formula_weight         936.80
_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
_audit_creation_date             2021-08-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-21 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.9620(10)
_cell_angle_beta                 105.4720(10)
_cell_angle_gamma                110.0900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3827(3)
_cell_length_b                   12.4422(4)
_cell_length_c                   19.4032(6)
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.521
_cell_measurement_theta_min      2.231
_cell_volume                     2215.20(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker QUEST PHOTON-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97495
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_min         1.785
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.2183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0513 after correction.
The Ratio of minimum to maximum transmission is 0.8216.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.204
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         13537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0214P)²+1.4192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11809
_reflns_number_total             13537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00948j2.cif
_cod_data_source_block           jfv1141
_cod_original_cell_volume        2215.19(12)
_cod_database_code               7710240
_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_max   0.894
_shelx_estimated_absorpt_t_min   0.798
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Rh1 Rh 0.48386(2) 0.25133(2) 0.73861(2) 0.01103(3) Uani 1 1 d . . . . .
P1 P 0.38928(4) 0.05258(3) 0.73291(2) 0.01289(7) Uani 1 1 d . . . . .
P2 P 0.53490(4) 0.37270(3) 0.85016(2) 0.01315(7) Uani 1 1 d . . . . .
P3 P 0.47734(4) 0.34202(3) 0.63873(2) 0.01227(6) Uani 1 1 d . . . . .
Si1 Si 0.24577(4) 0.22657(3) 0.73261(2) 0.01282(7) Uani 1 1 d . . . . .
O1 O 0.78653(13) 0.24895(13) 0.76808(8) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.17576(12) 0.09674(10) 0.76698(6) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.25433(12) 0.34364(10) 0.79766(6) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.09007(15) 0.21143(13) 0.65194(8) 0.0202(3) Uani 1 1 d . . . . .
H1A H 0.111449 0.284667 0.634438 0.030 Uiso 1 1 calc R U . . .
H1B H 0.002619 0.194456 0.666218 0.030 Uiso 1 1 calc R U . . .
H1C H 0.074335 0.147226 0.612773 0.030 Uiso 1 1 calc R U . . .
C2 C 0.06150(16) 0.05494(13) 0.79301(8) 0.0215(3) Uani 1 1 d . . . . .
H2 H -0.004334 0.091249 0.795990 0.026 Uiso 1 1 calc R U . . .
C3 C 0.05767(18) -0.04798(14) 0.81409(9) 0.0261(3) Uani 1 1 d . . . . .
H3 H -0.010223 -0.094674 0.834338 0.031 Uiso 1 1 calc R U . . .
C4 C 0.17332(17) -0.07161(13) 0.80011(9) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.197406 -0.137146 0.808880 0.027 Uiso 1 1 calc R U . . .
C5 C 0.24445(15) 0.01888(11) 0.77128(7) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.30535(15) -0.04558(11) 0.64236(7) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.15716(16) -0.11388(12) 0.61406(8) 0.0206(3) Uani 1 1 d . . . . .
H7 H 0.096283 -0.112050 0.642663 0.025 Uiso 1 1 calc R U . . .
C8 C 0.09826(19) -0.18476(14) 0.54392(9) 0.0279(3) Uani 1 1 d . . . . .
H8 H -0.002949 -0.230301 0.524536 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1865(2) -0.18904(15) 0.50247(9) 0.0295(4) Uani 1 1 d . . . . .
H9 H 0.146229 -0.239259 0.455224 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3334(2) -0.12053(16) 0.52944(8) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.393771 -0.122900 0.500618 0.034 Uiso 1 1 calc R U . . .
C11 C 0.39215(18) -0.04827(14) 0.59888(8) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.492653 -0.000101 0.616978 0.027 Uiso 1 1 calc R U . . .
C12 C 0.50862(15) -0.01398(12) 0.78162(7) 0.0155(2) Uani 1 1 d . . . . .
C13 C 0.49927(19) -0.12549(14) 0.75471(9) 0.0269(3) Uani 1 1 d . . . . .
H13 H 0.427418 -0.171011 0.709570 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5947(2) -0.17071(16) 0.79360(10) 0.0334(4) Uani 1 1 d . . . . .
H14 H 0.586793 -0.247221 0.774997 0.040 Uiso 1 1 calc R U . . .
C15 C 0.70045(19) -0.10545(15) 0.85883(9) 0.0267(3) Uani 1 1 d . . . . .
H15 H 0.766378 -0.136070 0.884795 0.032 Uiso 1 1 calc R U . . .
C16 C 0.70958(18) 0.00522(15) 0.88611(9) 0.0272(3) Uani 1 1 d . . . . .
H16 H 0.781565 0.050384 0.931292 0.033 Uiso 1 1 calc R U . . .
C17 C 0.61449(17) 0.05056(13) 0.84799(8) 0.0228(3) Uani 1 1 d . . . . .
H17 H 0.621676 0.126501 0.867372 0.027 Uiso 1 1 calc R U . . .
C18 C 0.15356(16) 0.38950(13) 0.80304(8) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.053577 0.355722 0.774908 0.024 Uiso 1 1 calc R U . . .
C19 C 0.21989(17) 0.49153(14) 0.85534(9) 0.0244(3) Uani 1 1 d . . . . .
H19 H 0.174602 0.540537 0.869723 0.029 Uiso 1 1 calc R U . . .
C20 C 0.36841(17) 0.51066(13) 0.88407(8) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.441291 0.574915 0.921070 0.025 Uiso 1 1 calc R U . . .
C21 C 0.38720(15) 0.41823(12) 0.84810(7) 0.0152(2) Uani 1 1 d . . . . .
C22 C 0.69428(15) 0.51027(12) 0.88673(8) 0.0167(3) Uani 1 1 d . . . . .
C23 C 0.78128(16) 0.55180(13) 0.84414(8) 0.0204(3) Uani 1 1 d . . . . .
H23 H 0.759947 0.507236 0.796762 0.025 Uiso 1 1 calc R U . . .
C24 C 0.90000(17) 0.65891(14) 0.87084(9) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.958834 0.687401 0.841471 0.032 Uiso 1 1 calc R U . . .
C25 C 0.93192(17) 0.72348(13) 0.94000(9) 0.0267(3) Uani 1 1 d . . . . .
H25 H 1.012515 0.796432 0.958004 0.032 Uiso 1 1 calc R U . . .
C26 C 0.84682(17) 0.68215(13) 0.98305(9) 0.0248(3) Uani 1 1 d . . . . .
H26 H 0.869417 0.726530 1.030652 0.030 Uiso 1 1 calc R U . . .
C27 C 0.72856(16) 0.57601(13) 0.95680(8) 0.0215(3) Uani 1 1 d . . . . .
H27 H 0.670547 0.547839 0.986590 0.026 Uiso 1 1 calc R U . . .
C28 C 0.54792(15) 0.30034(12) 0.92778(7) 0.0151(2) Uani 1 1 d . . . . .
C29 C 0.68042(16) 0.30490(13) 0.97295(8) 0.0194(3) Uani 1 1 d . . . . .
H29 H 0.768485 0.354269 0.967587 0.023 Uiso 1 1 calc R U . . .
C30 C 0.68360(18) 0.23734(14) 1.02572(8) 0.0232(3) Uani 1 1 d . . . . .
H30 H 0.774134 0.241378 1.056341 0.028 Uiso 1 1 calc R U . . .
C31 C 0.55650(19) 0.16431(14) 1.03415(9) 0.0265(3) Uani 1 1 d . . . . .
H31 H 0.559394 0.117983 1.070044 0.032 Uiso 1 1 calc R U . . .
C32 C 0.42481(18) 0.15960(15) 0.98953(9) 0.0265(3) Uani 1 1 d . . . . .
H32 H 0.337043 0.109776 0.994955 0.032 Uiso 1 1 calc R U . . .
C33 C 0.42042(16) 0.22715(13) 0.93702(8) 0.0204(3) Uani 1 1 d . . . . .
H33 H 0.329581 0.223518 0.907036 0.024 Uiso 1 1 calc R U . . .
C34 C 0.41225(16) 0.25488(12) 0.54509(7) 0.0161(3) Uani 1 1 d . . . . .
C35 C 0.28986(17) 0.15106(13) 0.52526(8) 0.0230(3) Uani 1 1 d . . . . .
H35 H 0.248555 0.122616 0.561215 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2281(2) 0.08904(15) 0.45296(9) 0.0328(4) Uani 1 1 d . . . . .
H36 H 0.143074 0.019459 0.439559 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2889(2) 0.12733(16) 0.40041(9) 0.0334(4) Uani 1 1 d . . . . .
H37 H 0.246092 0.084359 0.351092 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4121(2) 0.22834(16) 0.41997(9) 0.0288(4) Uani 1 1 d . . . . .
H38 H 0.455892 0.253847 0.384262 0.035 Uiso 1 1 calc R U . . .
C39 C 0.47252(18) 0.29306(14) 0.49149(8) 0.0217(3) Uani 1 1 d . . . . .
H39 H 0.555649 0.363950 0.504055 0.026 Uiso 1 1 calc R U . . .
C40 C 0.37274(15) 0.43474(11) 0.62486(8) 0.0156(2) Uani 1 1 d . . . . .
C41 C 0.29326(16) 0.44183(14) 0.55610(9) 0.0232(3) Uani 1 1 d . . . . .
H41 H 0.291720 0.395351 0.513590 0.028 Uiso 1 1 calc R U . . .
C42 C 0.2178(2) 0.51302(18) 0.54777(12) 0.0375(4) Uani 1 1 d . . . . .
H42 H 0.163779 0.514942 0.500278 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2207(2) 0.57992(19) 0.60706(12) 0.0391(4) Uani 1 1 d . . . . .
H43 H 0.171324 0.631744 0.601525 0.047 Uiso 1 1 calc R U . . .
C44 C 0.29394(18) 0.57458(14) 0.67550(10) 0.0259(3) Uani 1 1 d . . . . .
H44 H 0.291882 0.620981 0.716976 0.031 Uiso 1 1 calc R U . . .
C45 C 0.37097(16) 0.50329(12) 0.68587(8) 0.0174(3) Uani 1 1 d . . . . .
H45 H 0.422027 0.500997 0.733894 0.021 Uiso 1 1 calc R U . . .
C46 C 0.65808(15) 0.44533(12) 0.64493(7) 0.0148(2) Uani 1 1 d . . . . .
C47 C 0.69561(16) 0.56591(13) 0.65801(9) 0.0212(3) Uani 1 1 d . . . . .
H47 H 0.623352 0.596403 0.658048 0.025 Uiso 1 1 calc R U . . .
C48 C 0.83822(17) 0.64259(13) 0.67106(10) 0.0265(3) Uani 1 1 d . . . . .
H48 H 0.862513 0.724795 0.679861 0.032 Uiso 1 1 calc R U . . .
C49 C 0.94386(17) 0.59936(14) 0.67123(10) 0.0276(3) Uani 1 1 d . . . . .
H49 H 1.041491 0.651636 0.681533 0.033 Uiso 1 1 calc R U . . .
C50 C 0.90705(17) 0.47870(14) 0.65624(9) 0.0252(3) Uani 1 1 d . . . . .
H50 H 0.979156 0.448556 0.654985 0.030 Uiso 1 1 calc R U . . .
C51 C 0.76541(16) 0.40268(13) 0.64316(8) 0.0196(3) Uani 1 1 d . . . . .
H51 H 0.740993 0.320488 0.632863 0.024 Uiso 1 1 calc R U . . .
C52 C 0.67501(16) 0.25347(13) 0.75546(9) 0.0214(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'
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'
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'
Si Si 0.0817 0.0704 '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
P1 Rh1 P2 116.367(13) . . ?
P1 Rh1 P3 126.174(13) . . ?
P1 Rh1 Si1 80.855(13) . . ?
P2 Rh1 P3 115.410(13) . . ?
P2 Rh1 Si1 81.139(13) . . ?
P3 Rh1 Si1 93.463(13) . . ?
C52 Rh1 P1 91.66(5) . . ?
C52 Rh1 P2 96.25(5) . . ?
C52 Rh1 P3 96.51(5) . . ?
C52 Rh1 Si1 169.84(4) . . ?
C5 P1 Rh1 109.05(5) . . ?
C5 P1 C6 103.31(7) . . ?
C5 P1 C12 104.50(6) . . ?
C6 P1 Rh1 117.83(5) . . ?
C6 P1 C12 101.85(6) . . ?
C12 P1 Rh1 118.54(5) . . ?
C21 P2 Rh1 109.81(5) . . ?
C21 P2 C22 103.04(6) . . ?
C21 P2 C28 103.19(6) . . ?
C22 P2 Rh1 122.35(5) . . ?
C22 P2 C28 102.20(6) . . ?
C28 P2 Rh1 114.13(4) . . ?
C34 P3 Rh1 120.73(4) . . ?
C34 P3 C46 101.91(6) . . ?
C40 P3 Rh1 118.48(5) . . ?
C40 P3 C34 99.46(6) . . ?
C40 P3 C46 101.31(6) . . ?
C46 P3 Rh1 111.99(4) . . ?
N1 Si1 Rh1 106.24(4) . . ?
N1 Si1 C1 103.30(6) . . ?
N2 Si1 Rh1 108.36(4) . . ?
N2 Si1 N1 104.79(6) . . ?
N2 Si1 C1 102.76(6) . . ?
C1 Si1 Rh1 129.15(5) . . ?
C2 N1 Si1 132.73(11) . . ?
C2 N1 C5 107.84(12) . . ?
C5 N1 Si1 119.42(9) . . ?
C18 N2 Si1 131.78(10) . . ?
C18 N2 C21 107.73(11) . . ?
C21 N2 Si1 119.78(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 125.5 . . ?
N1 C2 C3 109.02(14) . . ?
C3 C2 H2 125.5 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.48(13) . . ?
C4 C3 H3 126.3 . . ?
C3 C4 H4 126.6 . . ?
C5 C4 C3 106.81(13) . . ?
C5 C4 H4 126.6 . . ?
N1 C5 P1 114.55(10) . . ?
C4 C5 P1 136.38(12) . . ?
C4 C5 N1 108.84(13) . . ?
C7 C6 P1 122.50(11) . . ?
C7 C6 C11 118.89(13) . . ?
C11 C6 P1 118.55(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.12(15) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.20(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.30(14) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.65(16) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.80(15) . . ?
C10 C11 H11 119.6 . . ?
C13 C12 P1 122.94(11) . . ?
C17 C12 P1 118.45(11) . . ?
C17 C12 C13 118.61(14) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.36(15) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.59(15) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.28(15) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.48(15) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.66(14) . . ?
C16 C17 H17 119.7 . . ?
N2 C18 H18 125.4 . . ?
C19 C18 N2 109.28(13) . . ?
C19 C18 H18 125.4 . . ?
C18 C19 H19 126.3 . . ?
C18 C19 C20 107.49(13) . . ?
C20 C19 H19 126.3 . . ?
C19 C20 H20 126.5 . . ?
C21 C20 C19 107.03(13) . . ?
C21 C20 H20 126.5 . . ?
N2 C21 P2 114.72(10) . . ?
C20 C21 P2 136.82(11) . . ?
C20 C21 N2 108.47(12) . . ?
C23 C22 P2 119.97(10) . . ?
C23 C22 C27 119.21(13) . . ?
C27 C22 P2 120.81(11) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.14(14) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.03(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.18(14) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.09(14) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.34(15) . . ?
C26 C27 H27 119.8 . . ?
C29 C28 P2 122.24(11) . . ?
C33 C28 P2 118.74(10) . . ?
C33 C28 C29 118.60(13) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.19(14) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.82(14) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.19(14) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.46(15) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.73(14) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P3 118.34(11) . . ?
C35 C34 C39 118.69(13) . . ?
C39 C34 P3 122.74(11) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.07(15) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.77(16) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.49(15) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.41(16) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.53(15) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 P3 124.05(12) . . ?
C45 C40 P3 118.94(11) . . ?
C45 C40 C41 117.01(13) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.47(17) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.32(19) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.63(19) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.49(17) . . ?
C45 C44 H44 119.3 . . ?
C40 C45 H45 120.5 . . ?
C44 C45 C40 119.03(14) . . ?
C44 C45 H45 120.5 . . ?
C47 C46 P3 122.12(11) . . ?
C47 C46 C51 118.52(13) . . ?
C51 C46 P3 119.10(10) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.71(14) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.14(15) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.76(14) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.03(15) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.81(14) . . ?
C50 C51 H51 119.6 . . ?
O1 C52 Rh1 175.36(14) . . ?
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 P1 2.3041(4) . ?
Rh1 P2 2.3249(4) . ?
Rh1 P3 2.3389(4) . ?
Rh1 Si1 2.3527(4) . ?
Rh1 C52 1.9137(15) . ?
P1 C5 1.7946(14) . ?
P1 C6 1.8286(14) . ?
P1 C12 1.8322(14) . ?
P2 C21 1.8008(15) . ?
P2 C22 1.8295(14) . ?
P2 C28 1.8315(14) . ?
P3 C34 1.8345(14) . ?
P3 C40 1.8308(14) . ?
P3 C46 1.8381(14) . ?
Si1 N1 1.8050(12) . ?
Si1 N2 1.7865(12) . ?
Si1 C1 1.8651(15) . ?
O1 C52 1.1403(19) . ?
N1 C2 1.3723(18) . ?
N1 C5 1.3834(18) . ?
N2 C18 1.3738(18) . ?
N2 C21 1.3906(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.375(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3806(19) . ?
C6 C7 1.395(2) . ?
C6 C11 1.395(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 C17 1.391(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.369(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.417(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.3812(19) . ?
C22 C23 1.390(2) . ?
C22 C27 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(2) . ?
C28 C33 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(2) . ?
C34 C39 1.395(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(2) . ?
C40 C45 1.394(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.335(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.364(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.3905(19) . ?
C46 C51 1.395(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(2) . ?
C51 H51 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
Rh1 P1 C5 N1 26.60(11) . . . . ?
Rh1 P1 C5 C4 -159.63(15) . . . . ?
Rh1 P1 C6 C7 -112.92(11) . . . . ?
Rh1 P1 C6 C11 64.29(12) . . . . ?
Rh1 P1 C12 C13 -143.93(12) . . . . ?
Rh1 P1 C12 C17 35.19(14) . . . . ?
Rh1 P2 C21 N2 23.83(11) . . . . ?
Rh1 P2 C21 C20 -155.96(15) . . . . ?
Rh1 P2 C22 C23 6.97(14) . . . . ?
Rh1 P2 C22 C27 -174.37(10) . . . . ?
Rh1 P2 C28 C29 94.80(11) . . . . ?
Rh1 P2 C28 C33 -77.58(12) . . . . ?
Rh1 P3 C34 C35 41.96(13) . . . . ?
Rh1 P3 C34 C39 -143.62(11) . . . . ?
Rh1 P3 C40 C41 -143.42(11) . . . . ?
Rh1 P3 C40 C45 36.68(12) . . . . ?
Rh1 P3 C46 C47 -110.37(12) . . . . ?
Rh1 P3 C46 C51 63.65(12) . . . . ?
Rh1 Si1 N1 C2 161.59(13) . . . . ?
Rh1 Si1 N1 C5 -17.21(11) . . . . ?
Rh1 Si1 N2 C18 159.36(12) . . . . ?
Rh1 Si1 N2 C21 -9.66(11) . . . . ?
P1 C6 C7 C8 178.23(11) . . . . ?
P1 C6 C11 C10 -179.43(12) . . . . ?
P1 C12 C13 C14 178.87(14) . . . . ?
P1 C12 C17 C16 -178.51(13) . . . . ?
P2 C22 C23 C24 177.65(12) . . . . ?
P2 C22 C27 C26 -177.80(12) . . . . ?
P2 C28 C29 C30 -172.30(11) . . . . ?
P2 C28 C33 C32 172.17(12) . . . . ?
P3 C34 C35 C36 173.16(13) . . . . ?
P3 C34 C39 C38 -174.79(12) . . . . ?
P3 C40 C41 C42 -179.22(13) . . . . ?
P3 C40 C45 C44 179.04(11) . . . . ?
P3 C46 C47 C48 172.32(13) . . . . ?
P3 C46 C51 C50 -172.39(12) . . . . ?
Si1 N1 C2 C3 -178.55(11) . . . . ?
Si1 N1 C5 P1 -5.55(14) . . . . ?
Si1 N1 C5 C4 178.98(10) . . . . ?
Si1 N2 C18 C19 -169.64(11) . . . . ?
Si1 N2 C21 P2 -8.99(14) . . . . ?
Si1 N2 C21 C20 170.86(10) . . . . ?
N1 Si1 N2 C18 -87.55(14) . . . . ?
N1 Si1 N2 C21 103.44(11) . . . . ?
N1 C2 C3 C4 -0.46(19) . . . . ?
N2 Si1 N1 C2 47.00(15) . . . . ?
N2 Si1 N1 C5 -131.80(10) . . . . ?
N2 C18 C19 C20 -0.03(18) . . . . ?
C1 Si1 N1 C2 -60.29(15) . . . . ?
C1 Si1 N1 C5 120.91(11) . . . . ?
C1 Si1 N2 C18 20.13(15) . . . . ?
C1 Si1 N2 C21 -148.88(11) . . . . ?
C2 N1 C5 P1 175.38(10) . . . . ?
C2 N1 C5 C4 -0.09(16) . . . . ?
C2 C3 C4 C5 0.40(18) . . . . ?
C3 C4 C5 P1 -174.21(13) . . . . ?
C3 C4 C5 N1 -0.19(17) . . . . ?
C5 P1 C6 C7 7.36(13) . . . . ?
C5 P1 C6 C11 -175.44(12) . . . . ?
C5 P1 C12 C13 94.45(14) . . . . ?
C5 P1 C12 C17 -86.43(13) . . . . ?
C5 N1 C2 C3 0.35(17) . . . . ?
C6 P1 C5 N1 -99.50(11) . . . . ?
C6 P1 C5 C4 74.27(17) . . . . ?
C6 P1 C12 C13 -12.85(15) . . . . ?
C6 P1 C12 C17 166.27(12) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C7 C6 C11 C10 -2.1(2) . . . . ?
C7 C8 C9 C10 -1.8(2) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C9 C10 C11 C6 1.2(2) . . . . ?
C11 C6 C7 C8 1.0(2) . . . . ?
C12 P1 C5 N1 154.29(10) . . . . ?
C12 P1 C5 C4 -31.93(17) . . . . ?
C12 P1 C6 C7 115.57(12) . . . . ?
C12 P1 C6 C11 -67.22(13) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
C18 N2 C21 P2 179.59(10) . . . . ?
C18 N2 C21 C20 -0.56(16) . . . . ?
C18 C19 C20 C21 -0.31(18) . . . . ?
C19 C20 C21 P2 -179.66(13) . . . . ?
C19 C20 C21 N2 0.54(17) . . . . ?
C21 P2 C22 C23 -116.98(12) . . . . ?
C21 P2 C22 C27 61.68(13) . . . . ?
C21 P2 C28 C29 -146.10(12) . . . . ?
C21 P2 C28 C33 41.53(13) . . . . ?
C21 N2 C18 C19 0.36(17) . . . . ?
C22 P2 C21 N2 155.69(10) . . . . ?
C22 P2 C21 C20 -24.11(18) . . . . ?
C22 P2 C28 C29 -39.37(13) . . . . ?
C22 P2 C28 C33 148.26(12) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C22 C27 C26 0.9(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C22 -0.2(2) . . . . ?
C27 C22 C23 C24 -1.0(2) . . . . ?
C28 P2 C21 N2 -98.23(11) . . . . ?
C28 P2 C21 C20 81.98(17) . . . . ?
C28 P2 C22 C23 136.17(12) . . . . ?
C28 P2 C22 C27 -45.16(14) . . . . ?
C28 C29 C30 C31 0.4(2) . . . . ?
C29 C28 C33 C32 -0.5(2) . . . . ?
C29 C30 C31 C32 -0.5(2) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 C28 0.4(2) . . . . ?
C33 C28 C29 C30 0.1(2) . . . . ?
C34 P3 C40 C41 -10.59(13) . . . . ?
C34 P3 C40 C45 169.50(11) . . . . ?
C34 P3 C46 C47 119.20(12) . . . . ?
C34 P3 C46 C51 -66.78(12) . . . . ?
C34 C35 C36 C37 1.8(3) . . . . ?
C35 C34 C39 C38 -0.4(2) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C39 -1.8(3) . . . . ?
C37 C38 C39 C34 2.1(2) . . . . ?
C39 C34 C35 C36 -1.5(2) . . . . ?
C40 P3 C34 C35 -89.46(12) . . . . ?
C40 P3 C34 C39 84.97(13) . . . . ?
C40 P3 C46 C47 16.88(13) . . . . ?
C40 P3 C46 C51 -169.10(11) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C41 C40 C45 C44 -0.9(2) . . . . ?
C41 C42 C43 C44 -2.3(3) . . . . ?
C42 C43 C44 C45 2.1(3) . . . . ?
C43 C44 C45 C40 -0.5(2) . . . . ?
C45 C40 C41 C42 0.7(2) . . . . ?
C46 P3 C34 C35 166.75(12) . . . . ?
C46 P3 C34 C39 -18.82(14) . . . . ?
C46 P3 C40 C41 93.69(13) . . . . ?
C46 P3 C40 C45 -86.22(12) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C46 C51 C50 1.8(2) . . . . ?
C47 C48 C49 C50 1.8(3) . . . . ?
C48 C49 C50 C51 -1.7(3) . . . . ?
C49 C50 C51 C46 -0.1(2) . . . . ?
C51 C46 C47 C48 -1.7(2) . . . . ?
