#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:13:44 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572596.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_1572596
loop_
_publ_author_name
'Gayen, Sourav'
'Assanar, Faneesha'
'Shyamal, Sampad'
'Dorairaj, Dorothy Priyanka'
'Ghosh, Sundargopal'
_publ_section_title
;
 Quantifying variation in cooperative B-H bond activations using Os(ii)
 and Os(iii) κ²-N,S-chelated complexes:
 same, but different.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15913
_journal_page_last               15924
_journal_paper_doi               10.1039/d4sc05092d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C33 H29 B N3 Os P S3 [+ solvent]'
_chemical_formula_sum            'C33 H29 B N3 Os P S3'
_chemical_formula_weight         795.75
_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-2019/3
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.665(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.516(3)
_cell_length_b                   19.737(7)
_cell_length_c                   19.416(6)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.98
_cell_volume                     3639(2)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99885
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.946
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+10.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5144
_reflns_number_total             6387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05092d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572594--1572599.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572596
_shelx_shelxl_version_number     2019/3
_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_min   0.452
_shelx_estimated_absorpt_t_max   0.862
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
Os1 Os 0.76674(2) 0.33971(2) 0.67084(2) 0.03021(8) Uani 1 1 d . . . . .
C1 C 0.3684(6) 0.3540(4) 0.7864(4) 0.0525(18) Uani 1 1 d . . . . .
H1 H 0.297645 0.337279 0.755739 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3373(8) 0.3680(4) 0.8506(4) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.246349 0.361646 0.864332 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4415(8) 0.3920(4) 0.8964(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.421036 0.402401 0.941415 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5744(8) 0.4007(3) 0.8762(3) 0.0501(17) Uani 1 1 d . . . . .
H4 H 0.644967 0.416215 0.907712 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6057(6) 0.3864(3) 0.8082(3) 0.0381(14) Uani 1 1 d . . . . .
C6 C 0.3307(6) 0.4321(4) 0.6365(3) 0.0508(17) Uani 1 1 d . . . . .
H6 H 0.269176 0.399892 0.652333 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2762(7) 0.4896(4) 0.6068(4) 0.0561(19) Uani 1 1 d . . . . .
H7 H 0.179818 0.497828 0.605017 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3676(8) 0.5356(4) 0.5793(3) 0.0520(18) Uani 1 1 d . . . . .
H8 H 0.332702 0.574380 0.556975 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5080(7) 0.5236(3) 0.5852(3) 0.0414(15) Uani 1 1 d . . . . .
H9 H 0.569656 0.555018 0.568034 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5619(6) 0.4641(3) 0.6171(3) 0.0327(13) Uani 1 1 d . . . . .
C11 C 0.7858(7) 0.2019(4) 0.7581(3) 0.0501(17) Uani 1 1 d . . . . .
H11 H 0.688413 0.197258 0.756536 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8692(9) 0.1535(4) 0.7919(4) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.828919 0.116280 0.812435 0.086 Uiso 1 1 calc R U . . .
C13 C 1.0126(8) 0.1615(5) 0.7945(4) 0.080(3) Uani 1 1 d . . . . .
H13 H 1.069907 0.128929 0.816713 0.096 Uiso 1 1 calc R U . . .
C14 C 1.0728(7) 0.2164(4) 0.7652(4) 0.070(2) Uani 1 1 d . . . . .
H14 H 1.170067 0.221782 0.767275 0.083 Uiso 1 1 calc R U . . .
C15 C 0.9842(6) 0.2640(4) 0.7320(3) 0.0477(16) Uani 1 1 d . . . . .
C16 C 0.8861(6) 0.2058(3) 0.5745(3) 0.0365(14) Uani 1 1 d . . . . .
C17 C 1.0261(7) 0.2018(3) 0.5590(3) 0.0476(16) Uani 1 1 d . . . . .
H17 H 1.069417 0.239458 0.540707 0.057 Uiso 1 1 calc R U . . .
C18 C 1.1024(8) 0.1427(4) 0.5703(4) 0.067(2) Uani 1 1 d . . . . .
H18 H 1.196063 0.140366 0.559360 0.081 Uiso 1 1 calc R U . . .
C19 C 1.0387(9) 0.0876(4) 0.5976(4) 0.074(2) Uani 1 1 d . . . . .
H19 H 1.089858 0.047855 0.605130 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9013(9) 0.0900(4) 0.6142(4) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.859614 0.051996 0.632533 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8238(7) 0.1495(3) 0.6036(4) 0.0523(17) Uani 1 1 d . . . . .
H21 H 0.731018 0.151640 0.615893 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8820(6) 0.3280(3) 0.4990(3) 0.0353(13) Uani 1 1 d . . . . .
C23 C 0.9713(6) 0.3820(3) 0.5136(3) 0.0403(15) Uani 1 1 d . . . . .
H23 H 0.981356 0.399034 0.558278 0.048 Uiso 1 1 calc R U . . .
C24 C 1.0465(6) 0.4113(4) 0.4618(4) 0.0513(18) Uani 1 1 d . . . . .
H24 H 1.106994 0.447401 0.472320 0.062 Uiso 1 1 calc R U . . .
C25 C 1.0320(7) 0.3874(4) 0.3962(4) 0.062(2) Uani 1 1 d . . . . .
H25 H 1.081346 0.407296 0.361640 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9448(9) 0.3342(5) 0.3813(4) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.936042 0.317519 0.336421 0.088 Uiso 1 1 calc R U . . .
C27 C 0.8686(7) 0.3043(4) 0.4318(4) 0.0545(18) Uani 1 1 d . . . . .
H27 H 0.808534 0.268305 0.420452 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6233(6) 0.2609(3) 0.5178(3) 0.0354(13) Uani 1 1 d . . . . .
C29 C 0.6017(7) 0.2002(3) 0.4830(3) 0.0502(17) Uani 1 1 d . . . . .
H29 H 0.673042 0.167972 0.484745 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4764(8) 0.1866(4) 0.4458(4) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.464697 0.145706 0.422311 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3690(8) 0.2331(4) 0.4433(4) 0.062(2) Uani 1 1 d . . . . .
H31 H 0.284393 0.223814 0.418492 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3875(7) 0.2929(4) 0.4775(4) 0.0578(19) Uani 1 1 d . . . . .
H32 H 0.315039 0.324593 0.476133 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5132(6) 0.3069(3) 0.5141(3) 0.0400(14) Uani 1 1 d . . . . .
H33 H 0.524182 0.348163 0.536852 0.048 Uiso 1 1 calc R U . . .
N1 N 0.5009(5) 0.3633(3) 0.7633(3) 0.0394(12) Uani 1 1 d . . . . .
N2 N 0.4724(5) 0.4199(2) 0.6441(2) 0.0349(11) Uani 1 1 d . . . . .
N3 N 0.8420(5) 0.2556(3) 0.7273(2) 0.0387(12) Uani 1 1 d . . . . .
S1 S 0.73583(15) 0.44479(8) 0.61632(8) 0.0396(4) Uani 1 1 d . . . . .
S2 S 0.77114(16) 0.39476(9) 0.78124(8) 0.0479(4) Uani 1 1 d . . . . .
S3 S 1.02475(15) 0.33856(9) 0.69033(9) 0.0483(4) Uani 1 1 d . . . . .
P1 P 0.78752(14) 0.28566(7) 0.56676(8) 0.0309(3) Uani 1 1 d . . . . .
B1 B 0.5192(7) 0.3514(3) 0.6833(3) 0.0347(15) Uani 1 1 d D . . . .
H1A H 0.435(6) 0.314(3) 0.666(3) 0.042 Uiso 1 1 d . U . . .
H1B H 0.623(4) 0.314(2) 0.661(3) 0.042 Uiso 1 1 d D U . . .
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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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
N3 Os1 P1 92.68(14) . . ?
N3 Os1 S1 166.08(14) . . ?
P1 Os1 S1 91.66(6) . . ?
N3 Os1 B1 109.2(2) . . ?
P1 Os1 B1 105.83(17) . . ?
S1 Os1 B1 82.21(16) . . ?
N3 Os1 S2 84.56(15) . . ?
P1 Os1 S2 174.04(5) . . ?
S1 Os1 S2 89.85(6) . . ?
B1 Os1 S2 80.08(17) . . ?
N3 Os1 S3 66.87(13) . . ?
P1 Os1 S3 89.42(6) . . ?
S1 Os1 S3 99.97(6) . . ?
B1 Os1 S3 164.57(16) . . ?
S2 Os1 S3 84.64(6) . . ?
N3 Os1 H1B 94(2) . . ?
P1 Os1 H1B 81.9(16) . . ?
S1 Os1 H1B 99.2(19) . . ?
B1 Os1 H1B 29.1(12) . . ?
S2 Os1 H1B 103.6(16) . . ?
S3 Os1 H1B 159.1(16) . . ?
C2 C1 N1 122.8(7) . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 118.8(6) . . ?
N1 C5 S2 119.4(4) . . ?
C4 C5 S2 121.9(5) . . ?
C7 C6 N2 122.7(6) . . ?
C7 C6 H6 118.7 . . ?
N2 C6 H6 118.7 . . ?
C6 C7 C8 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 119.3(5) . . ?
N2 C10 S1 119.9(4) . . ?
C9 C10 S1 120.7(5) . . ?
N3 C11 C12 121.6(6) . . ?
N3 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 118.6(7) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 118.0(7) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
N3 C15 C14 121.2(6) . . ?
N3 C15 S3 108.8(4) . . ?
C14 C15 S3 129.9(5) . . ?
C17 C16 C21 118.8(6) . . ?
C17 C16 P1 121.5(5) . . ?
C21 C16 P1 119.3(5) . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 119.7(7) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C23 C22 C27 118.2(6) . . ?
C23 C22 P1 121.7(5) . . ?
C27 C22 P1 120.1(5) . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.2(7) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 120.1(7) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C33 117.0(5) . . ?
C29 C28 P1 125.2(5) . . ?
C33 C28 P1 117.9(4) . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.4(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 121.6(6) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C5 N1 C1 118.9(5) . . ?
C5 N1 B1 123.6(5) . . ?
C1 N1 B1 117.3(5) . . ?
C10 N2 C6 119.1(5) . . ?
C10 N2 B1 124.6(5) . . ?
C6 N2 B1 116.3(5) . . ?
C11 N3 C15 119.3(5) . . ?
C11 N3 Os1 136.6(4) . . ?
C15 N3 Os1 104.1(4) . . ?
C10 S1 Os1 106.8(2) . . ?
C5 S2 Os1 105.5(2) . . ?
C15 S3 Os1 80.2(2) . . ?
C16 P1 C22 100.3(3) . . ?
C16 P1 C28 103.1(3) . . ?
C22 P1 C28 100.8(3) . . ?
C16 P1 Os1 113.45(19) . . ?
C22 P1 Os1 119.3(2) . . ?
C28 P1 Os1 117.25(19) . . ?
N1 B1 N2 107.1(5) . . ?
N1 B1 Os1 106.4(3) . . ?
N2 B1 Os1 106.2(4) . . ?
N1 B1 H1A 106(3) . . ?
N2 B1 H1A 104(3) . . ?
Os1 B1 H1A 126(3) . . ?
N1 B1 H1B 122(2) . . ?
N2 B1 H1B 121(2) . . ?
Os1 B1 H1B 33(2) . . ?
H1A B1 H1B 94(4) . . ?
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
Os1 N3 2.091(5) . ?
Os1 P1 2.3048(16) . ?
Os1 S1 2.3385(17) . ?
Os1 B1 2.394(7) . ?
Os1 S2 2.4011(18) . ?
Os1 S3 2.4602(16) . ?
Os1 H1B 1.46(5) . ?
C1 C2 1.329(10) . ?
C1 N1 1.377(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.362(7) . ?
C5 S2 1.699(6) . ?
C6 C7 1.359(9) . ?
C6 N2 1.369(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.349(7) . ?
C10 S1 1.699(6) . ?
C11 N3 1.343(8) . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(9) . ?
C14 H14 0.9300 . ?
C15 N3 1.360(7) . ?
C15 S3 1.735(7) . ?
C16 C17 1.387(8) . ?
C16 C21 1.396(9) . ?
C16 P1 1.836(6) . ?
C17 C18 1.386(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.381(8) . ?
C22 C27 1.384(9) . ?
C22 P1 1.841(6) . ?
C23 C24 1.396(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.357(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.384(8) . ?
C28 C33 1.384(8) . ?
C28 P1 1.843(6) . ?
C29 C30 1.381(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
N1 B1 1.592(8) . ?
N2 B1 1.600(8) . ?
B1 H1A 1.13(6) . ?
B1 H1B 1.32(2) . ?
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
N1 C1 C2 C3 -0.8(12) . . . . ?
C1 C2 C3 C4 -0.6(12) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C3 C4 C5 N1 -0.4(10) . . . . ?
C3 C4 C5 S2 -178.6(6) . . . . ?
N2 C6 C7 C8 4.1(11) . . . . ?
C6 C7 C8 C9 -2.7(10) . . . . ?
C7 C8 C9 C10 1.9(9) . . . . ?
C8 C9 C10 N2 -2.4(8) . . . . ?
C8 C9 C10 S1 173.0(5) . . . . ?
N3 C11 C12 C13 0.8(12) . . . . ?
C11 C12 C13 C14 0.7(14) . . . . ?
C12 C13 C14 C15 -0.4(14) . . . . ?
C13 C14 C15 N3 -1.5(12) . . . . ?
C13 C14 C15 S3 179.6(7) . . . . ?
C21 C16 C17 C18 1.8(10) . . . . ?
P1 C16 C17 C18 174.8(5) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C17 C18 C19 C20 -0.2(13) . . . . ?
C18 C19 C20 C21 -0.4(13) . . . . ?
C19 C20 C21 C16 1.6(12) . . . . ?
C17 C16 C21 C20 -2.3(10) . . . . ?
P1 C16 C21 C20 -175.5(6) . . . . ?
C27 C22 C23 C24 -0.5(9) . . . . ?
P1 C22 C23 C24 177.1(4) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C23 C24 C25 C26 -0.8(11) . . . . ?
C24 C25 C26 C27 0.9(13) . . . . ?
C23 C22 C27 C26 0.6(10) . . . . ?
P1 C22 C27 C26 -177.0(6) . . . . ?
C25 C26 C27 C22 -0.8(13) . . . . ?
C33 C28 C29 C30 0.7(10) . . . . ?
P1 C28 C29 C30 -178.1(6) . . . . ?
C28 C29 C30 C31 -0.9(12) . . . . ?
C29 C30 C31 C32 0.4(12) . . . . ?
C30 C31 C32 C33 0.2(12) . . . . ?
C31 C32 C33 C28 -0.4(11) . . . . ?
C29 C28 C33 C32 0.0(9) . . . . ?
P1 C28 C33 C32 178.8(5) . . . . ?
C4 C5 N1 C1 -0.8(9) . . . . ?
S2 C5 N1 C1 177.4(5) . . . . ?
C4 C5 N1 B1 174.5(5) . . . . ?
S2 C5 N1 B1 -7.3(8) . . . . ?
C2 C1 N1 C5 1.5(10) . . . . ?
C2 C1 N1 B1 -174.1(7) . . . . ?
C9 C10 N2 C6 3.6(8) . . . . ?
S1 C10 N2 C6 -171.8(5) . . . . ?
C9 C10 N2 B1 -178.5(5) . . . . ?
S1 C10 N2 B1 6.1(7) . . . . ?
C7 C6 N2 C10 -4.6(10) . . . . ?
C7 C6 N2 B1 177.3(6) . . . . ?
C12 C11 N3 C15 -2.7(10) . . . . ?
C12 C11 N3 Os1 179.4(6) . . . . ?
C14 C15 N3 C11 3.0(10) . . . . ?
S3 C15 N3 C11 -177.9(5) . . . . ?
C14 C15 N3 Os1 -178.4(6) . . . . ?
S3 C15 N3 Os1 0.6(5) . . . . ?
N2 C10 S1 Os1 -2.0(5) . . . . ?
C9 C10 S1 Os1 -177.4(4) . . . . ?
N1 C5 S2 Os1 -10.7(5) . . . . ?
C4 C5 S2 Os1 167.5(5) . . . . ?
N3 C15 S3 Os1 -0.5(4) . . . . ?
C14 C15 S3 Os1 178.4(8) . . . . ?
C17 C16 P1 C22 27.7(6) . . . . ?
C21 C16 P1 C22 -159.3(5) . . . . ?
C17 C16 P1 C28 131.4(5) . . . . ?
C21 C16 P1 C28 -55.6(5) . . . . ?
C17 C16 P1 Os1 -100.7(5) . . . . ?
C21 C16 P1 Os1 72.3(5) . . . . ?
C23 C22 P1 C16 -107.2(5) . . . . ?
C27 C22 P1 C16 70.3(5) . . . . ?
C23 C22 P1 C28 147.2(5) . . . . ?
C27 C22 P1 C28 -35.3(6) . . . . ?
C23 C22 P1 Os1 17.2(5) . . . . ?
C27 C22 P1 Os1 -165.3(4) . . . . ?
C29 C28 P1 C16 -13.3(6) . . . . ?
C33 C28 P1 C16 167.9(5) . . . . ?
C29 C28 P1 C22 90.1(6) . . . . ?
C33 C28 P1 C22 -88.7(5) . . . . ?
C29 C28 P1 Os1 -138.7(5) . . . . ?
C33 C28 P1 Os1 42.5(5) . . . . ?
C5 N1 B1 N2 -92.1(6) . . . . ?
C1 N1 B1 N2 83.2(6) . . . . ?
C5 N1 B1 Os1 21.1(7) . . . . ?
C1 N1 B1 Os1 -163.5(4) . . . . ?
C10 N2 B1 N1 106.9(6) . . . . ?
C6 N2 B1 N1 -75.1(6) . . . . ?
C10 N2 B1 Os1 -6.5(6) . . . . ?
C6 N2 B1 Os1 171.5(4) . . . . ?
