#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:13:44 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295206 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/25/1572599.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_1572599
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         'C39 H29 B N3 Os P S6, C H2 Cl2''
_chemical_formula_sum            'C40 H31 B Cl2 N3 Os P S6'
_chemical_formula_weight         1048.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 127.7800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.1185(15)
_cell_length_b                   10.1790(4)
_cell_length_c                   28.0264(12)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.65
_cell_volume                     8143.9(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93369
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         3.117
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.6027
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0456
_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)+(0.0485P)²+47.3260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7011
_reflns_number_total             8348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05092d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1572594--1572599.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572599
_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   0.475
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.35938(2) 0.76568(2) 0.72349(2) 0.03023(8) Uani 1 1 d . . . . .
C1 C 0.4191(2) 0.5759(6) 0.8557(3) 0.0407(14) Uani 1 1 d . . . . .
C2 C 0.3837(3) 0.4835(7) 0.8278(3) 0.0525(17) Uani 1 1 d . . . . .
H2 H 0.354470 0.506150 0.792535 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3904(3) 0.3581(7) 0.8511(3) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.366007 0.297668 0.831346 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4330(3) 0.3231(8) 0.9032(4) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.437483 0.240002 0.919721 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4689(3) 0.4120(9) 0.9305(4) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.498243 0.388042 0.965220 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4623(3) 0.5380(7) 0.9071(3) 0.0588(19) Uani 1 1 d . . . . .
H6 H 0.487096 0.597108 0.926240 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4673(2) 0.8105(6) 0.8688(3) 0.0414(14) Uani 1 1 d . . . . .
C8 C 0.4930(2) 0.7796(7) 0.8482(3) 0.0458(15) Uani 1 1 d . . . . .
H8 H 0.479047 0.731009 0.812902 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5389(2) 0.8206(8) 0.8797(4) 0.0591(19) Uani 1 1 d . . . . .
H9 H 0.555509 0.802005 0.865060 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5600(3) 0.8893(9) 0.9329(4) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.591194 0.914683 0.954845 0.082 Uiso 1 1 calc R U . . .
C11 C 0.5352(3) 0.9203(9) 0.9536(4) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.549379 0.968240 0.989063 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4889(2) 0.8803(7) 0.9217(3) 0.0542(18) Uani 1 1 d . . . . .
H12 H 0.472418 0.900878 0.936255 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3862(2) 0.8235(6) 0.8646(3) 0.0369(13) Uani 1 1 d . . . . .
C14 C 0.3803(3) 0.7534(7) 0.9024(3) 0.0502(16) Uani 1 1 d . . . . .
H14 H 0.388465 0.665040 0.910272 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3621(3) 0.8156(8) 0.9284(3) 0.0592(19) Uani 1 1 d . . . . .
H15 H 0.359157 0.769189 0.954516 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3485(3) 0.9450(8) 0.9157(4) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.335171 0.984860 0.931814 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3546(3) 1.0155(7) 0.8790(3) 0.0567(18) Uani 1 1 d . . . . .
H17 H 0.345960 1.103520 0.871009 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3737(2) 0.9548(6) 0.8538(3) 0.0475(16) Uani 1 1 d . . . . .
H18 H 0.378095 1.003348 0.829470 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3832(2) 0.5963(6) 0.6500(3) 0.0385(13) Uani 1 1 d . . . . .
C20 C 0.3824(2) 0.5621(6) 0.5624(3) 0.0433(14) Uani 1 1 d . . . . .
C21 C 0.3865(3) 0.5330(8) 0.5164(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.408039 0.471367 0.522539 0.074 Uiso 1 1 calc R U . . .
C22 C 0.3576(3) 0.5986(8) 0.4624(4) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.359217 0.579497 0.431321 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3264(3) 0.6917(8) 0.4534(3) 0.0577(19) Uani 1 1 d . . . . .
H23 H 0.307122 0.733798 0.416250 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3231(2) 0.7240(7) 0.4988(3) 0.0462(15) Uani 1 1 d . . . . .
H24 H 0.302176 0.788165 0.492616 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3516(2) 0.6587(6) 0.5537(3) 0.0368(13) Uani 1 1 d . . . . .
C26 C 0.3783(2) 0.9712(6) 0.6529(3) 0.0355(13) Uani 1 1 d . . . . .
C27 C 0.3131(2) 1.0121(6) 0.5567(3) 0.0375(13) Uani 1 1 d . . . . .
C28 C 0.2682(2) 1.0007(6) 0.5028(3) 0.0449(15) Uani 1 1 d . . . . .
H28 H 0.249425 0.929810 0.496557 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2515(3) 1.0952(7) 0.4586(3) 0.0517(17) Uani 1 1 d . . . . .
H29 H 0.221633 1.086447 0.422183 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2787(3) 1.2032(7) 0.4679(3) 0.0573(19) Uani 1 1 d . . . . .
H30 H 0.266981 1.266092 0.437789 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3231(3) 1.2175(7) 0.5218(3) 0.0512(17) Uani 1 1 d . . . . .
H31 H 0.341351 1.290257 0.528518 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3401(2) 1.1210(6) 0.5658(3) 0.0425(14) Uani 1 1 d . . . . .
C33 C 0.2835(2) 0.8519(6) 0.7133(3) 0.0361(13) Uani 1 1 d . . . . .
C34 C 0.3067(2) 1.0537(5) 0.7088(2) 0.0343(12) Uani 1 1 d . . . . .
C35 C 0.3336(2) 1.1510(6) 0.7089(3) 0.0403(14) Uani 1 1 d . . . . .
H35 H 0.361378 1.130584 0.715099 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3179(3) 1.2792(6) 0.6994(3) 0.0481(16) Uani 1 1 d . . . . .
H36 H 0.335485 1.345639 0.699182 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2767(3) 1.3116(6) 0.6904(3) 0.0489(16) Uani 1 1 d . . . . .
H37 H 0.266518 1.398374 0.683245 0.059 Uiso 1 1 calc R U . . .
C38 C 0.2513(3) 1.2167(6) 0.6919(3) 0.0472(16) Uani 1 1 d . . . . .
H38 H 0.224189 1.238557 0.686973 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2656(2) 1.0873(6) 0.7007(3) 0.0386(13) Uani 1 1 d . . . . .
P5 P 0.40716(5) 0.74606(14) 0.82603(7) 0.0342(3) Uani 1 1 d . . . . .
S1 S 0.39328(6) 0.58010(15) 0.71718(7) 0.0409(3) Uani 1 1 d . . . . .
S2 S 0.41325(7) 0.49501(17) 0.63405(8) 0.0528(4) Uani 1 1 d . . . . .
S3 S 0.41153(5) 0.90341(15) 0.72265(7) 0.0376(3) Uani 1 1 d . . . . .
S4 S 0.39350(6) 1.11771(17) 0.63789(7) 0.0474(4) Uani 1 1 d . . . . .
S5 S 0.29172(6) 0.68560(15) 0.71746(7) 0.0404(3) Uani 1 1 d . . . . .
S6 S 0.23921(6) 0.94679(16) 0.70363(8) 0.0437(4) Uani 1 1 d . . . . .
N1 N 0.33627(16) 0.9253(5) 0.6060(2) 0.0339(10) Uani 1 1 d . . . . .
N2 N 0.35310(16) 0.6786(5) 0.6047(2) 0.0341(10) Uani 1 1 d . . . . .
N3 N 0.31595(16) 0.9187(4) 0.7160(2) 0.0307(10) Uani 1 1 d . . . . .
B1 B 0.3206(2) 0.7810(6) 0.6047(3) 0.0323(13) Uani 1 1 d D . . . .
H1B H 0.2824(11) 0.776(6) 0.5580(15) 0.039 Uiso 1 1 d D U . . .
H1A H 0.317(2) 0.765(5) 0.644(2) 0.039 Uiso 1 1 d D U . . .
C40 C 0.4915(5) 0.1749(12) 0.8390(6) 0.126(5) Uani 1 1 d . . . . .
H40A H 0.501022 0.105166 0.824935 0.151 Uiso 1 1 calc R U . . .
H40B H 0.470090 0.137629 0.845244 0.151 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46471(19) 0.2886(5) 0.7877(2) 0.198(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54193(10) 0.2370(3) 0.90899(13) 0.0908(7) 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'
P P 0.1023 0.0942 '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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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 P5 97.56(13) . . ?
N3 Os1 S1 169.05(13) . . ?
P5 Os1 S1 89.85(5) . . ?
N3 Os1 S3 96.25(13) . . ?
P5 Os1 S3 94.14(5) . . ?
S1 Os1 S3 91.21(6) . . ?
N3 Os1 S5 66.30(12) . . ?
P5 Os1 S5 90.60(5) . . ?
S1 Os1 S5 105.75(6) . . ?
S3 Os1 S5 162.40(5) . . ?
N3 Os1 H1A 81.6(17) . . ?
P5 Os1 H1A 171.5(15) . . ?
S1 Os1 H1A 89.9(18) . . ?
S3 Os1 H1A 94.3(15) . . ?
S5 Os1 H1A 81.3(14) . . ?
C6 C1 C2 117.6(6) . . ?
C6 C1 P5 122.2(5) . . ?
C2 C1 P5 120.1(5) . . ?
C1 C2 C3 121.7(7) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.0(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.6(7) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C12 C7 C8 118.6(6) . . ?
C12 C7 P5 123.5(5) . . ?
C8 C7 P5 117.8(5) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.8(7) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 118.6(6) . . ?
C18 C13 P5 118.9(5) . . ?
C14 C13 P5 122.5(5) . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.1(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.7(6) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N2 C19 S1 127.6(4) . . ?
N2 C19 S2 113.5(4) . . ?
S1 C19 S2 118.9(4) . . ?
C25 C20 C21 120.5(6) . . ?
C25 C20 S2 111.1(4) . . ?
C21 C20 S2 128.4(5) . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 C21 121.5(7) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 121.1(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C20 120.3(6) . . ?
C24 C25 N2 126.5(6) . . ?
C20 C25 N2 113.2(5) . . ?
N1 C26 S3 124.5(4) . . ?
N1 C26 S4 113.5(4) . . ?
S3 C26 S4 121.8(3) . . ?
C28 C27 C32 119.2(6) . . ?
C28 C27 N1 127.7(6) . . ?
C32 C27 N1 113.1(5) . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 118.7(7) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C27 121.4(6) . . ?
C31 C32 S4 128.1(5) . . ?
C27 C32 S4 110.5(4) . . ?
N3 C33 S5 113.4(4) . . ?
N3 C33 S6 115.0(4) . . ?
S5 C33 S6 131.5(4) . . ?
C35 C34 N3 126.7(5) . . ?
C35 C34 C39 119.9(5) . . ?
N3 C34 C39 113.4(5) . . ?
C36 C35 C34 118.0(6) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C35 C36 C37 121.8(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C38 C37 C36 119.8(6) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.2(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 120.2(6) . . ?
C38 C39 S6 129.5(5) . . ?
C34 C39 S6 110.3(4) . . ?
C13 P5 C7 102.2(3) . . ?
C13 P5 C1 101.8(3) . . ?
C7 P5 C1 100.5(3) . . ?
C13 P5 Os1 116.0(2) . . ?
C7 P5 Os1 118.0(2) . . ?
C1 P5 Os1 115.8(2) . . ?
C19 S1 Os1 104.0(2) . . ?
C20 S2 C19 90.3(3) . . ?
C26 S3 Os1 104.3(2) . . ?
C26 S4 C32 90.5(3) . . ?
C33 S5 Os1 78.5(2) . . ?
C33 S6 C39 89.2(3) . . ?
C26 N1 C27 112.3(5) . . ?
C26 N1 B1 121.6(5) . . ?
C27 N1 B1 125.3(5) . . ?
C19 N2 C25 112.0(5) . . ?
C19 N2 B1 126.0(5) . . ?
C25 N2 B1 122.0(5) . . ?
C33 N3 C34 112.0(5) . . ?
C33 N3 Os1 101.8(4) . . ?
C34 N3 Os1 146.0(4) . . ?
N1 B1 N2 111.2(5) . . ?
N1 B1 H1B 103(3) . . ?
N2 B1 H1B 109(3) . . ?
N1 B1 H1A 110(3) . . ?
N2 B1 H1A 115(3) . . ?
H1B B1 H1A 108(4) . . ?
Cl1 C40 Cl2 112.0(7) . . ?
Cl1 C40 H40A 109.2 . . ?
Cl2 C40 H40A 109.2 . . ?
Cl1 C40 H40B 109.2 . . ?
Cl2 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
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 2.127(4) . ?
Os1 P5 2.2803(15) . ?
Os1 S1 2.3162(15) . ?
Os1 S3 2.3598(15) . ?
Os1 S5 2.4816(15) . ?
Os1 H1A 1.76(5) . ?
C1 C6 1.378(9) . ?
C1 C2 1.382(9) . ?
C1 P5 1.854(6) . ?
C2 C3 1.386(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.376(9) . ?
C7 C8 1.398(9) . ?
C7 P5 1.841(6) . ?
C8 C9 1.383(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.384(9) . ?
C13 C14 1.399(9) . ?
C13 P5 1.835(6) . ?
C14 C15 1.397(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.342(7) . ?
C19 S1 1.693(6) . ?
C19 S2 1.742(6) . ?
C20 C25 1.391(8) . ?
C20 C21 1.415(9) . ?
C20 S2 1.731(7) . ?
C21 C22 1.375(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9300 . ?
C25 N2 1.412(7) . ?
C26 N1 1.343(7) . ?
C26 S3 1.691(6) . ?
C26 S4 1.729(6) . ?
C27 C28 1.387(9) . ?
C27 C32 1.393(9) . ?
C27 N1 1.406(7) . ?
C28 C29 1.382(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(8) . ?
C31 H31 0.9300 . ?
C32 S4 1.740(7) . ?
C33 N3 1.315(7) . ?
C33 S5 1.710(6) . ?
C33 S6 1.743(6) . ?
C34 C35 1.385(8) . ?
C34 N3 1.400(7) . ?
C34 C39 1.402(8) . ?
C35 C36 1.383(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.348(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(9) . ?
C38 H38 0.9300 . ?
C39 S6 1.748(6) . ?
N1 B1 1.567(8) . ?
N2 B1 1.570(8) . ?
B1 H1B 1.18(2) . ?
B1 H1A 1.21(2) . ?
C40 Cl1 1.625(13) . ?
C40 Cl2 1.785(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
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
C6 C1 C2 C3 1.5(10) . . . . ?
P5 C1 C2 C3 -175.4(6) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C2 C3 C4 C5 -2.1(12) . . . . ?
C3 C4 C5 C6 1.9(13) . . . . ?
C2 C1 C6 C5 -1.7(11) . . . . ?
P5 C1 C6 C5 175.1(6) . . . . ?
C4 C5 C6 C1 0.0(13) . . . . ?
C12 C7 C8 C9 -1.2(10) . . . . ?
P5 C7 C8 C9 -177.4(5) . . . . ?
C7 C8 C9 C10 1.9(11) . . . . ?
C8 C9 C10 C11 -2.0(13) . . . . ?
C9 C10 C11 C12 1.4(13) . . . . ?
C8 C7 C12 C11 0.6(11) . . . . ?
P5 C7 C12 C11 176.6(6) . . . . ?
C10 C11 C12 C7 -0.7(13) . . . . ?
C18 C13 C14 C15 0.0(10) . . . . ?
P5 C13 C14 C15 -176.9(5) . . . . ?
C13 C14 C15 C16 2.0(12) . . . . ?
C14 C15 C16 C17 -2.7(12) . . . . ?
C15 C16 C17 C18 1.3(12) . . . . ?
C14 C13 C18 C17 -1.4(10) . . . . ?
P5 C13 C18 C17 175.6(5) . . . . ?
C16 C17 C18 C13 0.8(11) . . . . ?
C25 C20 C21 C22 -3.0(11) . . . . ?
S2 C20 C21 C22 179.3(6) . . . . ?
C20 C21 C22 C23 1.4(12) . . . . ?
C21 C22 C23 C24 0.5(13) . . . . ?
C22 C23 C24 C25 -1.0(11) . . . . ?
C23 C24 C25 C20 -0.6(10) . . . . ?
C23 C24 C25 N2 179.8(6) . . . . ?
C21 C20 C25 C24 2.6(10) . . . . ?
S2 C20 C25 C24 -179.3(5) . . . . ?
C21 C20 C25 N2 -177.8(6) . . . . ?
S2 C20 C25 N2 0.3(7) . . . . ?
C32 C27 C28 C29 1.8(9) . . . . ?
N1 C27 C28 C29 -178.8(6) . . . . ?
C27 C28 C29 C30 -1.5(10) . . . . ?
C28 C29 C30 C31 0.1(11) . . . . ?
C29 C30 C31 C32 1.0(10) . . . . ?
C30 C31 C32 C27 -0.7(10) . . . . ?
C30 C31 C32 S4 -177.5(5) . . . . ?
C28 C27 C32 C31 -0.8(9) . . . . ?
N1 C27 C32 C31 179.8(6) . . . . ?
C28 C27 C32 S4 176.6(5) . . . . ?
N1 C27 C32 S4 -2.9(6) . . . . ?
N3 C34 C35 C36 178.3(6) . . . . ?
C39 C34 C35 C36 -1.5(8) . . . . ?
C34 C35 C36 C37 0.3(9) . . . . ?
C35 C36 C37 C38 1.4(10) . . . . ?
C36 C37 C38 C39 -1.9(10) . . . . ?
C37 C38 C39 C34 0.7(10) . . . . ?
C37 C38 C39 S6 -179.1(5) . . . . ?
C35 C34 C39 C38 1.0(9) . . . . ?
N3 C34 C39 C38 -178.8(5) . . . . ?
C35 C34 C39 S6 -179.1(4) . . . . ?
N3 C34 C39 S6 1.0(6) . . . . ?
C18 C13 P5 C7 76.0(5) . . . . ?
C14 C13 P5 C7 -107.0(6) . . . . ?
C18 C13 P5 C1 179.6(5) . . . . ?
C14 C13 P5 C1 -3.4(6) . . . . ?
C18 C13 P5 Os1 -53.7(5) . . . . ?
C14 C13 P5 Os1 123.2(5) . . . . ?
C12 C7 P5 C13 9.3(7) . . . . ?
C8 C7 P5 C13 -174.7(5) . . . . ?
C12 C7 P5 C1 -95.4(6) . . . . ?
C8 C7 P5 C1 80.6(5) . . . . ?
C12 C7 P5 Os1 137.8(5) . . . . ?
C8 C7 P5 Os1 -46.3(6) . . . . ?
C6 C1 P5 C13 -90.3(6) . . . . ?
C2 C1 P5 C13 86.4(6) . . . . ?
C6 C1 P5 C7 14.6(6) . . . . ?
C2 C1 P5 C7 -168.6(5) . . . . ?
C6 C1 P5 Os1 142.9(5) . . . . ?
C2 C1 P5 Os1 -40.3(6) . . . . ?
N2 C19 S1 Os1 -14.6(6) . . . . ?
S2 C19 S1 Os1 166.8(3) . . . . ?
C25 C20 S2 C19 1.0(5) . . . . ?
C21 C20 S2 C19 178.9(7) . . . . ?
N2 C19 S2 C20 -2.2(5) . . . . ?
S1 C19 S2 C20 176.6(4) . . . . ?
N1 C26 S3 Os1 -16.4(5) . . . . ?
S4 C26 S3 Os1 157.3(3) . . . . ?
N1 C26 S4 C32 1.9(5) . . . . ?
S3 C26 S4 C32 -172.4(4) . . . . ?
C31 C32 S4 C26 177.7(6) . . . . ?
C27 C32 S4 C26 0.6(5) . . . . ?
N3 C33 S5 Os1 -0.4(4) . . . . ?
S6 C33 S5 Os1 177.1(5) . . . . ?
N3 C33 S6 C39 1.8(5) . . . . ?
S5 C33 S6 C39 -175.6(5) . . . . ?
C38 C39 S6 C33 178.3(6) . . . . ?
C34 C39 S6 C33 -1.5(4) . . . . ?
S3 C26 N1 C27 170.3(4) . . . . ?
S4 C26 N1 C27 -3.9(6) . . . . ?
S3 C26 N1 B1 -19.5(8) . . . . ?
S4 C26 N1 B1 166.3(4) . . . . ?
C28 C27 N1 C26 -175.0(6) . . . . ?
C32 C27 N1 C26 4.4(7) . . . . ?
C28 C27 N1 B1 15.2(9) . . . . ?
C32 C27 N1 B1 -165.4(5) . . . . ?
S1 C19 N2 C25 -175.9(5) . . . . ?
S2 C19 N2 C25 2.8(6) . . . . ?
S1 C19 N2 B1 0.8(9) . . . . ?
S2 C19 N2 B1 179.4(4) . . . . ?
C24 C25 N2 C19 177.6(6) . . . . ?
C20 C25 N2 C19 -2.0(7) . . . . ?
C24 C25 N2 B1 0.8(9) . . . . ?
C20 C25 N2 B1 -178.8(5) . . . . ?
S5 C33 N3 C34 176.4(4) . . . . ?
S6 C33 N3 C34 -1.6(6) . . . . ?
S5 C33 N3 Os1 0.5(4) . . . . ?
S6 C33 N3 Os1 -177.5(3) . . . . ?
C35 C34 N3 C33 -179.5(6) . . . . ?
C39 C34 N3 C33 0.3(7) . . . . ?
C35 C34 N3 Os1 -6.7(11) . . . . ?
C39 C34 N3 Os1 173.1(5) . . . . ?
C26 N1 B1 N2 -63.5(7) . . . . ?
C27 N1 B1 N2 105.4(6) . . . . ?
C19 N2 B1 N1 111.7(6) . . . . ?
C25 N2 B1 N1 -72.0(6) . . . . ?
