#------------------------------------------------------------------------------
#$Date: 2024-10-04 07:47:24 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295035 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133826.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_7133826
loop_
_publ_author_name
'Prieto-Pascual, Unai'
'Bustos, Itxaso'
'Salcedo-Abraira, Pablo'
'Vitorica-Yrezabal, Iñigo J'
'Landa, Aitor'
'Freixa, Zoraida'
'Huertos, Miguel A.'
_publ_section_title
;
 Unsaturated chiral-only-at-metal rhodium(III) complexes bearing SiN-type
 ligands.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11299
_journal_page_last               11302
_journal_paper_doi               10.1039/d4cc03665d
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H36 B N2 O6 Rh Si2'
_chemical_formula_sum            'C38 H36 B N2 O6 Rh Si2'
_chemical_formula_weight         786.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.940(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2080(8)
_cell_length_b                   8.5609(7)
_cell_length_c                   21.3464(16)
_cell_measurement_reflns_used    3488
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.44
_cell_volume                     1825.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.615
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0895 after correction.
The Ratio of minimum to maximum transmission is 0.8295.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.0022
_exptl_crystal_size_min          0.0018
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+2.7028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4478
_reflns_number_total             7581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03665d2.cif
_cod_data_source_block           l-rh(sin)[s-b(r-man)2]
_cod_database_code               7133826
_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   0.999
_shelx_estimated_absorpt_t_min   0.868
_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 Ternary CH refined with riding coordinates:
 C29(H29), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.31936(9) 0.48789(12) 0.25106(5) 0.0317(3) Uani 1 1 d . . . . .
Si1 Si 0.4641(3) 0.6244(4) 0.20492(17) 0.0320(8) Uani 1 1 d . . . . .
Si2 Si 0.4945(3) 0.3430(4) 0.30184(18) 0.0347(9) Uani 1 1 d . . . . .
B1 B 0.0253(10) 0.495(2) 0.2416(5) 0.018(2) Uani 1 1 d . . . . .
O1 O 0.1138(7) 0.3845(9) 0.2804(4) 0.0295(19) Uani 1 1 d . . . . .
O2 O 0.1010(7) 0.6034(9) 0.2089(4) 0.0294(19) Uani 1 1 d . . . . .
O3 O -0.1182(9) 0.4311(9) 0.0802(4) 0.044(2) Uani 1 1 d . . . . .
O4 O -0.0719(7) 0.4197(10) 0.1885(4) 0.037(2) Uani 1 1 d . . . . .
O5 O -0.0461(8) 0.5767(10) 0.2848(4) 0.033(2) Uani 1 1 d . . . . .
O6 O -0.0339(9) 0.5831(10) 0.3914(4) 0.047(2) Uani 1 1 d . . . . .
N1 N 0.2950(9) 0.3484(12) 0.1713(5) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.3558(9) 0.6238(13) 0.3325(5) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.2048(12) 0.2353(15) 0.1626(6) 0.035(3) Uani 1 1 d . . . . .
H1 H 0.149612 0.223537 0.193114 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1866(12) 0.1308(16) 0.1101(6) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.116725 0.055573 0.104531 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2690(12) 0.1379(16) 0.0676(7) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.259051 0.066690 0.032853 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3723(12) 0.2566(15) 0.0766(6) 0.034(3) Uani 1 1 d . . . . .
C5 C 0.4679(13) 0.2676(16) 0.0374(6) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.463199 0.198081 0.002328 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5665(13) 0.3771(16) 0.0496(7) 0.044(4) Uani 1 1 d . . . . .
H6 H 0.632592 0.381254 0.024166 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5703(10) 0.484(2) 0.1000(5) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.639063 0.561037 0.107189 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4783(9) 0.483(2) 0.1395(5) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.3811(11) 0.3610(15) 0.1283(6) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.6293(14) 0.6999(19) 0.2486(7) 0.045(4) Uani 1 1 d . . . . .
H10A H 0.684656 0.612481 0.268576 0.067 Uiso 1 1 calc R U . . .
H10B H 0.615436 0.773439 0.281845 0.067 Uiso 1 1 calc R U . . .
H10C H 0.674589 0.753286 0.218493 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3725(13) 0.8009(16) 0.1663(7) 0.045(4) Uani 1 1 d . . . . .
H11A H 0.426378 0.852654 0.139382 0.067 Uiso 1 1 calc R U . . .
H11B H 0.356912 0.873379 0.199555 0.067 Uiso 1 1 calc R U . . .
H11C H 0.286474 0.768835 0.139893 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2694(12) 0.7398(16) 0.3402(6) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.190891 0.756617 0.308197 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2955(13) 0.8353(16) 0.3953(7) 0.045(4) Uani 1 1 d . . . . .
H13 H 0.230864 0.910522 0.401421 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4112(14) 0.8216(16) 0.4397(7) 0.044(4) Uani 1 1 d . . . . .
H14 H 0.428008 0.887776 0.476238 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5052(12) 0.7095(16) 0.4312(6) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.6307(15) 0.6932(18) 0.4723(7) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.655823 0.763739 0.507073 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7174(13) 0.5778(19) 0.4634(6) 0.048(4) Uani 1 1 d . . . . .
H17 H 0.802670 0.570998 0.491363 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6825(10) 0.469(2) 0.4136(5) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.743822 0.389061 0.408831 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5590(10) 0.477(2) 0.3708(5) 0.032(3) Uani 1 1 d . . . . .
C20 C 0.4731(11) 0.6042(14) 0.3789(6) 0.032(3) Uani 1 1 d . . . . .
C21 C 0.6338(15) 0.268(2) 0.2651(8) 0.051(5) Uani 1 1 d . . . . .
H21A H 0.675073 0.356008 0.246745 0.077 Uiso 1 1 calc R U . . .
H21B H 0.597979 0.193324 0.231198 0.077 Uiso 1 1 calc R U . . .
H21C H 0.701152 0.217064 0.297972 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4235(14) 0.1661(17) 0.3350(7) 0.050(4) Uani 1 1 d . . . . .
H22A H 0.495448 0.109942 0.363714 0.075 Uiso 1 1 calc R U . . .
H22B H 0.382254 0.097251 0.299696 0.075 Uiso 1 1 calc R U . . .
H22C H 0.355764 0.198821 0.358780 0.075 Uiso 1 1 calc R U . . .
C23 C -0.0741(13) 0.8573(16) 0.1629(7) 0.043(4) Uani 1 1 d . . . . .
H23 H -0.059905 0.830899 0.207026 0.052 Uiso 1 1 calc R U . . .
C24 C -0.1451(11) 0.993(2) 0.1404(6) 0.048(3) Uani 1 1 d . . . . .
H24 H -0.179306 1.058293 0.169247 0.058 Uiso 1 1 calc R U . . .
C25 C -0.1655(13) 1.0314(16) 0.0764(8) 0.056(5) Uani 1 1 d . . . . .
H25 H -0.213418 1.123726 0.061358 0.068 Uiso 1 1 calc R U . . .
C26 C -0.1163(14) 0.9359(17) 0.0336(8) 0.053(4) Uani 1 1 d . . . . .
H26 H -0.131513 0.961393 -0.010630 0.063 Uiso 1 1 calc R U . . .
C27 C -0.0448(13) 0.8030(15) 0.0568(7) 0.042(3) Uani 1 1 d . . . . .
H27 H -0.008984 0.739093 0.028030 0.050 Uiso 1 1 calc R U . . .
C28 C -0.0242(11) 0.7610(14) 0.1207(6) 0.029(3) Uani 1 1 d . . . . .
C29 C 0.0462(11) 0.6086(14) 0.1430(6) 0.028(3) Uani 1 1 d . . . . .
H29 H 0.117635 0.587679 0.118294 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0579(10) 0.4738(19) 0.1321(6) 0.032(3) Uani 1 1 d . . . . .
C31 C -0.0042(12) 0.1136(16) 0.3208(7) 0.042(3) Uani 1 1 d . . . . .
H31 H 0.015811 0.119333 0.279324 0.051 Uiso 1 1 calc R U . . .
C32 C -0.0661(10) -0.022(2) 0.3388(6) 0.042(3) Uani 1 1 d . . . . .
H32 H -0.087261 -0.106931 0.309951 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0954(11) -0.028(2) 0.3991(6) 0.043(3) Uani 1 1 d . . . . .
H33 H -0.138024 -0.117931 0.411490 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0639(12) 0.0936(15) 0.4413(6) 0.038(3) Uani 1 1 d . . . . .
H34 H -0.083512 0.086516 0.482777 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0028(12) 0.2285(15) 0.4233(6) 0.034(3) Uani 1 1 d . . . . .
H35 H 0.017605 0.313224 0.452412 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0280(11) 0.2385(15) 0.3626(6) 0.031(3) Uani 1 1 d . . . . .
C37 C 0.0905(12) 0.3879(14) 0.3436(6) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.177016 0.407774 0.374392 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0029(12) 0.5277(14) 0.3440(7) 0.039(4) 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'
O O 0.0106 0.0060 '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
Si1 Rh1 O1 163.5(2) . . ?
Si1 Rh1 O2 105.0(2) . . ?
Si2 Rh1 Si1 88.25(13) . . ?
Si2 Rh1 O1 108.1(2) . . ?
Si2 Rh1 O2 166.7(2) . . ?
O2 Rh1 O1 58.6(2) . . ?
N1 Rh1 Si1 85.3(3) . . ?
N1 Rh1 Si2 91.5(3) . . ?
N1 Rh1 O1 92.2(3) . . ?
N1 Rh1 O2 89.1(3) . . ?
N1 Rh1 N2 176.5(4) . . ?
N2 Rh1 Si1 93.2(3) . . ?
N2 Rh1 Si2 85.3(3) . . ?
N2 Rh1 O1 90.2(3) . . ?
N2 Rh1 O2 94.3(3) . . ?
C8 Si1 Rh1 98.5(4) . . ?
C10 Si1 Rh1 124.4(5) . . ?
C10 Si1 C8 113.2(6) . . ?
C10 Si1 C11 104.9(7) . . ?
C11 Si1 Rh1 107.3(4) . . ?
C11 Si1 C8 107.5(6) . . ?
C19 Si2 Rh1 98.8(4) . . ?
C19 Si2 C22 107.4(7) . . ?
C21 Si2 Rh1 125.4(5) . . ?
C21 Si2 C19 111.4(6) . . ?
C21 Si2 C22 105.6(7) . . ?
C22 Si2 Rh1 107.1(5) . . ?
O1 B1 O2 111.0(7) . . ?
O1 B1 O4 113.3(13) . . ?
O1 B1 O5 106.6(8) . . ?
O2 B1 O4 104.0(8) . . ?
O5 B1 O2 111.8(13) . . ?
O5 B1 O4 110.2(8) . . ?
B1 O1 Rh1 94.8(6) . . ?
C37 O1 Rh1 123.4(7) . . ?
C37 O1 B1 108.9(8) . . ?
B1 O2 Rh1 95.6(6) . . ?
C29 O2 Rh1 121.9(6) . . ?
C29 O2 B1 110.9(8) . . ?
C30 O4 B1 111.2(9) . . ?
C38 O5 B1 109.8(9) . . ?
C1 N1 Rh1 120.2(8) . . ?
C1 N1 C9 118.6(11) . . ?
C9 N1 Rh1 121.0(8) . . ?
C12 N2 Rh1 120.3(8) . . ?
C12 N2 C20 118.9(11) . . ?
C20 N2 Rh1 120.6(8) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(11) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(12) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.5(13) . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.8(12) . . ?
C9 C4 C3 118.4(11) . . ?
C9 C4 C5 118.7(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(13) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(12) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 122.9(14) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 Si1 127.9(13) . . ?
C7 C8 C9 116.0(14) . . ?
C9 C8 Si1 116.1(8) . . ?
N1 C9 C4 121.2(11) . . ?
N1 C9 C8 117.1(11) . . ?
C4 C9 C8 121.8(10) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12 119.7 . . ?
N2 C12 C13 120.5(12) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(13) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(13) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 123.4(13) . . ?
C14 C15 C20 119.1(12) . . ?
C16 C15 C20 117.5(13) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(14) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(13) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(15) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 Si2 127.3(12) . . ?
C18 C19 C20 116.8(13) . . ?
C20 C19 Si2 115.9(8) . . ?
N2 C20 C15 120.4(11) . . ?
N2 C20 C19 117.5(11) . . ?
C15 C20 C19 122.1(11) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23 119.9 . . ?
C28 C23 H23 119.9 . . ?
C28 C23 C24 120.2(13) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(14) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(14) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(14) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(14) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C29 121.3(11) . . ?
C27 C28 C23 118.8(12) . . ?
C27 C28 C29 119.8(11) . . ?
O2 C29 C28 113.9(10) . . ?
O2 C29 H29 109.8 . . ?
O2 C29 C30 104.1(9) . . ?
C28 C29 H29 109.8 . . ?
C28 C29 C30 109.1(9) . . ?
C30 C29 H29 109.8 . . ?
O3 C30 O4 126.7(12) . . ?
O3 C30 C29 124.4(12) . . ?
O4 C30 C29 108.9(10) . . ?
C32 C31 H31 119.4 . . ?
C36 C31 H31 119.4 . . ?
C36 C31 C32 121.2(12) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.7(15) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(15) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(12) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(12) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 118.7(12) . . ?
C31 C36 C37 122.2(11) . . ?
C35 C36 C37 119.1(11) . . ?
O1 C37 C36 113.5(10) . . ?
O1 C37 H37 109.3 . . ?
O1 C37 C38 104.3(10) . . ?
C36 C37 H37 109.3 . . ?
C36 C37 C38 111.1(9) . . ?
C38 C37 H37 109.3 . . ?
O5 C38 C37 109.2(11) . . ?
O6 C38 O5 125.4(12) . . ?
O6 C38 C37 125.3(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
Rh1 Si1 2.263(3) . ?
Rh1 Si2 2.261(4) . ?
Rh1 O1 2.474(7) . ?
Rh1 O2 2.435(8) . ?
Rh1 N1 2.053(10) . ?
Rh1 N2 2.061(10) . ?
Si1 C8 1.877(14) . ?
Si1 C10 1.866(15) . ?
Si1 C11 1.875(13) . ?
Si2 C19 1.877(14) . ?
Si2 C21 1.872(16) . ?
Si2 C22 1.879(14) . ?
B1 O1 1.442(16) . ?
B1 O2 1.475(16) . ?
B1 O4 1.489(15) . ?
B1 O5 1.468(15) . ?
O1 C37 1.419(14) . ?
O2 C29 1.403(13) . ?
O3 C30 1.207(13) . ?
O4 C30 1.324(14) . ?
O5 C38 1.317(15) . ?
O6 C38 1.216(14) . ?
N1 C1 1.322(15) . ?
N1 C9 1.401(14) . ?
N2 C12 1.360(16) . ?
N2 C20 1.398(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.416(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.448(18) . ?
C4 C5 1.414(17) . ?
C4 C9 1.407(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(13) . ?
C8 C9 1.426(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.413(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.358(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(18) . ?
C15 C16 1.402(19) . ?
C15 C20 1.418(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(14) . ?
C19 C20 1.429(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.40(2) . ?
C23 C28 1.392(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(17) . ?
C28 C29 1.517(16) . ?
C29 H29 1.0000 . ?
C29 C30 1.553(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(2) . ?
C31 C36 1.389(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(16) . ?
C36 C37 1.521(17) . ?
C37 H37 1.0000 . ?
C37 C38 1.531(17) . ?
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 Si1 C8 C7 -168.0(11) . . . . ?
Rh1 Si1 C8 C9 13.3(10) . . . . ?
Rh1 Si2 C19 C18 -166.5(12) . . . . ?
Rh1 Si2 C19 C20 11.7(9) . . . . ?
Rh1 O1 C37 C36 -138.5(8) . . . . ?
Rh1 O1 C37 C38 100.5(9) . . . . ?
Rh1 O2 C29 C28 -139.3(8) . . . . ?
Rh1 O2 C29 C30 101.9(8) . . . . ?
Rh1 N1 C1 C2 -177.3(9) . . . . ?
Rh1 N1 C9 C4 174.4(9) . . . . ?
Rh1 N1 C9 C8 -5.2(15) . . . . ?
Rh1 N2 C12 C13 -178.7(9) . . . . ?
Rh1 N2 C20 C15 172.7(8) . . . . ?
Rh1 N2 C20 C19 -6.0(14) . . . . ?
Si1 C8 C9 N1 -6.9(15) . . . . ?
Si1 C8 C9 C4 173.6(9) . . . . ?
Si2 C19 C20 N2 -5.2(14) . . . . ?
Si2 C19 C20 C15 176.1(9) . . . . ?
B1 O1 C37 C36 112.1(11) . . . . ?
B1 O1 C37 C38 -9.0(12) . . . . ?
B1 O2 C29 C28 109.6(11) . . . . ?
B1 O2 C29 C30 -9.2(12) . . . . ?
B1 O4 C30 O3 176.7(13) . . . . ?
B1 O4 C30 C29 -5.7(14) . . . . ?
B1 O5 C38 O6 173.1(12) . . . . ?
B1 O5 C38 C37 -8.0(13) . . . . ?
O1 B1 O2 Rh1 1.1(10) . . . . ?
O1 B1 O2 C29 128.3(10) . . . . ?
O1 B1 O4 C30 -120.5(11) . . . . ?
O1 B1 O5 C38 2.3(14) . . . . ?
O1 C37 C38 O5 10.7(12) . . . . ?
O1 C37 C38 O6 -170.4(11) . . . . ?
O2 B1 O1 Rh1 -1.0(10) . . . . ?
O2 B1 O1 C37 126.8(10) . . . . ?
O2 B1 O4 C30 0.1(14) . . . . ?
O2 B1 O5 C38 -119.2(10) . . . . ?
O2 C29 C30 O3 -173.1(12) . . . . ?
O2 C29 C30 O4 9.3(12) . . . . ?
O4 B1 O1 Rh1 115.5(7) . . . . ?
O4 B1 O1 C37 -116.6(9) . . . . ?
O4 B1 O2 Rh1 -121.1(8) . . . . ?
O4 B1 O2 C29 6.2(13) . . . . ?
O4 B1 O5 C38 125.6(11) . . . . ?
O5 B1 O1 Rh1 -123.1(9) . . . . ?
O5 B1 O1 C37 4.8(13) . . . . ?
O5 B1 O2 Rh1 120.0(7) . . . . ?
O5 B1 O2 C29 -112.8(10) . . . . ?
O5 B1 O4 C30 120.2(12) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
N2 C12 C13 C14 5(2) . . . . ?
C1 N1 C9 C4 0.3(17) . . . . ?
C1 N1 C9 C8 -179.2(11) . . . . ?
C1 C2 C3 C4 -1.6(19) . . . . ?
C2 C3 C4 C5 176.1(12) . . . . ?
C2 C3 C4 C9 -1.1(19) . . . . ?
C3 C4 C5 C6 -177.1(13) . . . . ?
C3 C4 C9 N1 1.8(18) . . . . ?
C3 C4 C9 C8 -178.7(12) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C5 C4 C9 N1 -175.5(11) . . . . ?
C5 C4 C9 C8 4.0(19) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 Si1 -176.0(10) . . . . ?
C6 C7 C8 C9 3(2) . . . . ?
C7 C8 C9 N1 174.3(11) . . . . ?
C7 C8 C9 C4 -5.2(18) . . . . ?
C9 N1 C1 C2 -3.2(18) . . . . ?
C9 C4 C5 C6 0(2) . . . . ?
C10 Si1 C8 C7 -34.7(14) . . . . ?
C10 Si1 C8 C9 146.7(9) . . . . ?
C11 Si1 C8 C7 80.8(12) . . . . ?
C11 Si1 C8 C9 -97.9(10) . . . . ?
C12 N2 C20 C15 -3.8(16) . . . . ?
C12 N2 C20 C19 177.5(11) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 176.0(13) . . . . ?
C13 C14 C15 C20 -4.9(19) . . . . ?
C14 C15 C16 C17 177.5(13) . . . . ?
C14 C15 C20 N2 7.4(17) . . . . ?
C14 C15 C20 C19 -174.0(12) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C15 C20 N2 -173.5(11) . . . . ?
C16 C15 C20 C19 5.2(18) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 Si2 -179.6(10) . . . . ?
C17 C18 C19 C20 2.2(19) . . . . ?
C18 C19 C20 N2 173.2(11) . . . . ?
C18 C19 C20 C15 -5.5(18) . . . . ?
C20 N2 C12 C13 -2.2(17) . . . . ?
C20 C15 C16 C17 -1.6(19) . . . . ?
C21 Si2 C19 C18 -32.8(14) . . . . ?
C21 Si2 C19 C20 145.4(9) . . . . ?
C22 Si2 C19 C18 82.4(13) . . . . ?
C22 Si2 C19 C20 -99.4(10) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C23 C28 C29 O2 -23.4(15) . . . . ?
C23 C28 C29 C30 92.5(13) . . . . ?
C24 C23 C28 C27 0.8(18) . . . . ?
C24 C23 C28 C29 -176.4(11) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C28 1.7(19) . . . . ?
C26 C27 C28 C23 -1.6(19) . . . . ?
C26 C27 C28 C29 175.7(11) . . . . ?
C27 C28 C29 O2 159.5(10) . . . . ?
C27 C28 C29 C30 -84.7(13) . . . . ?
C28 C23 C24 C25 0(2) . . . . ?
C28 C29 C30 O3 64.9(16) . . . . ?
C28 C29 C30 O4 -112.7(12) . . . . ?
C31 C32 C33 C34 -0.7(19) . . . . ?
C31 C36 C37 O1 -1.0(16) . . . . ?
C31 C36 C37 C38 116.2(13) . . . . ?
C32 C31 C36 C35 -0.4(18) . . . . ?
C32 C31 C36 C37 -177.9(11) . . . . ?
C32 C33 C34 C35 1.0(19) . . . . ?
C33 C34 C35 C36 -1.0(18) . . . . ?
C34 C35 C36 C31 0.6(17) . . . . ?
C34 C35 C36 C37 178.2(11) . . . . ?
C35 C36 C37 O1 -178.5(10) . . . . ?
C35 C36 C37 C38 -61.3(15) . . . . ?
C36 C31 C32 C33 0.4(18) . . . . ?
C36 C37 C38 O5 -112.0(11) . . . . ?
C36 C37 C38 O6 67.0(16) . . . . ?
