#------------------------------------------------------------------------------
#$Date: 2026-02-12 22:14:52 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304241 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576472.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_1576472
loop_
_publ_author_name
'Assanar, Faneesha'
'Gayen, Sourav'
'Patel, Deepak Kumar'
'Pradeep, Thalappil'
'Ghosh, Sundargopal'
_publ_section_title
;
 Cooperative borane activation by tuning hemilability of different
 Os-κ²-N,Se-chelated complexes.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              3129
_journal_page_last               3140
_journal_paper_doi               10.1039/d5sc06346a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C41 H39 B2 N Os P2 SE2, C7 H8'
_chemical_formula_sum            'C48 H47 B2 N Os P2 Se2'
_chemical_formula_weight         1069.54
_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
;
2025-11-25 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.696(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0801(15)
_cell_length_b                   11.7542(12)
_cell_length_c                   34.230(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.38
_cell_volume                     4457.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            96231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'Sealed microfocus tube'
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.088
_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     512
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     688
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0308
_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)+(0.0270P)²+5.0520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7586
_reflns_number_total             9111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06346a2.cif
_cod_data_source_block           dg26fnr
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576472
_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   0.527
_shelx_estimated_absorpt_t_max   0.716
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
C1 C 0.4530(5) 0.3169(5) 0.46142(14) 0.0535(12) Uani 1 1 d . . . . .
C2 C 0.3981(5) 0.3588(6) 0.49511(15) 0.0692(16) Uani 1 1 d . . . . .
H2 H 0.401546 0.436328 0.500374 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3400(6) 0.2890(7) 0.52032(18) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.305551 0.318134 0.542854 0.105 Uiso 1 1 calc R U . . .
C4 C 0.3328(6) 0.1753(7) 0.51206(18) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.293456 0.126332 0.529051 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3831(5) 0.1342(5) 0.47911(16) 0.0704(16) Uani 1 1 d . . . . .
H5 H 0.376222 0.056962 0.473613 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3573(4) 0.4587(4) 0.33522(13) 0.0445(10) Uani 1 1 d . . . . .
C7 C 0.3412(5) 0.5510(4) 0.31102(16) 0.0603(14) Uani 1 1 d . . . . .
H7 H 0.384037 0.555677 0.287882 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2620(6) 0.6367(5) 0.3207(2) 0.0780(18) Uani 1 1 d . . . . .
H8 H 0.253022 0.699058 0.304210 0.094 Uiso 1 1 calc R U . . .
C9 C 0.1971(6) 0.6315(5) 0.3540(2) 0.0776(18) Uani 1 1 d . . . . .
H9 H 0.144157 0.689928 0.360243 0.093 Uiso 1 1 calc R U . . .
C10 C 0.2097(5) 0.5405(5) 0.37810(18) 0.0692(16) Uani 1 1 d . . . . .
H10 H 0.164496 0.536310 0.400759 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2884(4) 0.4552(4) 0.36930(15) 0.0544(12) Uani 1 1 d . . . . .
H11 H 0.296527 0.393604 0.386194 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3476(4) 0.2260(4) 0.31524(13) 0.0414(10) Uani 1 1 d . . . . .
C13 C 0.2328(5) 0.2508(5) 0.30113(17) 0.0621(14) Uani 1 1 d . . . . .
H13 H 0.210337 0.326363 0.297638 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1505(5) 0.1654(6) 0.29208(18) 0.0758(18) Uani 1 1 d . . . . .
H14 H 0.073710 0.184123 0.282838 0.091 Uiso 1 1 calc R U . . .
C15 C 0.1823(5) 0.0537(5) 0.29677(17) 0.0691(16) Uani 1 1 d . . . . .
H15 H 0.127031 -0.003688 0.291183 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2954(5) 0.0273(5) 0.30966(16) 0.0618(14) Uani 1 1 d . . . . .
H16 H 0.317513 -0.048701 0.312168 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3782(5) 0.1114(4) 0.31912(14) 0.0491(11) Uani 1 1 d . . . . .
H17 H 0.454832 0.091356 0.328123 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5163(4) 0.3660(3) 0.27707(12) 0.0389(10) Uani 1 1 d . . . . .
C19 C 0.4968(5) 0.2902(4) 0.24648(14) 0.0513(12) Uani 1 1 d . . . . .
H19 H 0.449870 0.225841 0.250690 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5458(5) 0.3081(5) 0.20965(15) 0.0619(14) Uani 1 1 d . . . . .
H20 H 0.533443 0.255178 0.189794 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6126(5) 0.4050(4) 0.20293(15) 0.0600(14) Uani 1 1 d . . . . .
H21 H 0.645231 0.417724 0.178415 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6311(5) 0.4825(4) 0.23232(14) 0.0547(13) Uani 1 1 d . . . . .
H22 H 0.674907 0.548389 0.227553 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5847(4) 0.4630(4) 0.26897(13) 0.0467(11) Uani 1 1 d . . . . .
H23 H 0.599394 0.515638 0.288757 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8327(4) 0.3832(4) 0.31256(14) 0.0480(11) Uani 1 1 d . . . . .
C25 C 0.8035(4) 0.2978(4) 0.28681(14) 0.0479(11) Uani 1 1 d . . . . .
H25 H 0.748909 0.241872 0.294164 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8545(5) 0.2934(4) 0.24978(16) 0.0587(13) Uani 1 1 d . . . . .
H26 H 0.831129 0.236903 0.232241 0.070 Uiso 1 1 calc R U . . .
C27 C 0.9376(6) 0.3713(5) 0.23944(19) 0.0797(19) Uani 1 1 d . . . . .
H27 H 0.972605 0.367590 0.214906 0.096 Uiso 1 1 calc R U . . .
C28 C 0.9707(7) 0.4557(6) 0.2649(2) 0.097(2) Uani 1 1 d . . . . .
H28 H 1.028914 0.508446 0.257669 0.117 Uiso 1 1 calc R U . . .
C29 C 0.9188(6) 0.4634(5) 0.30100(18) 0.0801(19) Uani 1 1 d . . . . .
H29 H 0.940843 0.522017 0.317866 0.096 Uiso 1 1 calc R U . . .
C30 C 0.8902(4) 0.3546(4) 0.39320(15) 0.0570(12) Uani 0.404(14) 1 d D U P A 1
C31 C 0.980(2) 0.290(3) 0.3745(5) 0.064(3) Uani 0.404(14) 1 d D U P A 1
H31 H 0.971299 0.271811 0.348111 0.077 Uiso 0.404(14) 1 calc R U P A 1
C32 C 1.0797(15) 0.2533(18) 0.3954(5) 0.068(3) Uani 0.404(14) 1 d D U P A 1
H32 H 1.140146 0.212878 0.382833 0.082 Uiso 0.404(14) 1 calc R U P A 1
C33 C 1.0906(15) 0.2763(17) 0.4348(5) 0.065(3) Uani 0.404(14) 1 d D U P A 1
H33 H 1.155517 0.246794 0.448975 0.078 Uiso 0.404(14) 1 calc R U P A 1
C34 C 1.0058(16) 0.3430(18) 0.4534(4) 0.069(3) Uani 0.404(14) 1 d D U P A 1
H34 H 1.018216 0.366287 0.479146 0.083 Uiso 0.404(14) 1 calc R U P A 1
C35 C 0.9000(18) 0.375(2) 0.4327(4) 0.065(3) Uani 0.404(14) 1 d D U P A 1
H35 H 0.837009 0.410081 0.445759 0.078 Uiso 0.404(14) 1 calc R U P A 1
C30' C 0.8902(4) 0.3546(4) 0.39320(15) 0.0570(12) Uani 0.596(14) 1 d D U P A 2
C31' C 0.9906(13) 0.2895(18) 0.3832(4) 0.062(2) Uani 0.596(14) 1 d D U P A 2
H31' H 0.998115 0.262310 0.357848 0.075 Uiso 0.596(14) 1 calc R U P A 2
C32' C 1.0792(11) 0.2652(13) 0.4109(4) 0.072(3) Uani 0.596(14) 1 d D U P A 2
H32' H 1.145734 0.222039 0.403791 0.087 Uiso 0.596(14) 1 calc R U P A 2
C33' C 1.0705(12) 0.3035(12) 0.4484(4) 0.076(3) Uani 0.596(14) 1 d D U P A 2
H33' H 1.131002 0.286772 0.466537 0.092 Uiso 0.596(14) 1 calc R U P A 2
C34' C 0.9694(12) 0.3688(12) 0.4596(3) 0.076(3) Uani 0.596(14) 1 d D U P A 2
H34' H 0.962180 0.393942 0.485213 0.091 Uiso 0.596(14) 1 calc R U P A 2
C35' C 0.8803(13) 0.3951(16) 0.4316(3) 0.069(3) Uani 0.596(14) 1 d D U P A 2
H35' H 0.814468 0.439513 0.438542 0.083 Uiso 0.596(14) 1 calc R U P A 2
C36 C 0.7513(4) 0.5461(4) 0.36993(13) 0.0445(11) Uani 1 1 d . . . . .
C37 C 0.8493(5) 0.6105(4) 0.38134(15) 0.0564(13) Uani 1 1 d . . . . .
H37 H 0.923756 0.575319 0.385134 0.068 Uiso 1 1 calc R U . . .
C38 C 0.8392(7) 0.7267(5) 0.38726(17) 0.0714(17) Uani 1 1 d . . . . .
H38 H 0.906028 0.768494 0.395535 0.086 Uiso 1 1 calc R U . . .
C39 C 0.7308(8) 0.7799(4) 0.38093(17) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.724059 0.858069 0.384451 0.093 Uiso 1 1 calc R U . . .
C40 C 0.6325(7) 0.7176(5) 0.36943(16) 0.0709(17) Uani 1 1 d . . . . .
H40 H 0.558973 0.753751 0.365007 0.085 Uiso 1 1 calc R U . . .
C41 C 0.6415(5) 0.6000(4) 0.36425(14) 0.0524(12) Uani 1 1 d . . . . .
H41 H 0.573739 0.557979 0.356983 0.063 Uiso 1 1 calc R U . . .
B1 B 0.5055(6) 0.1476(5) 0.41759(17) 0.0533(14) Uani 1 1 d D U . . .
H1A H 0.462229 0.066564 0.414303 0.064 Uiso 1 1 d DR U . B .
B2 B 0.6946(5) 0.1070(4) 0.36351(16) 0.0445(12) Uani 1 1 d D U . . .
H2A H 0.643521 0.028949 0.352720 0.053 Uiso 1 1 d DR U . B .
H2B H 0.791507 0.105179 0.352512 0.053 Uiso 1 1 d DR U . . .
H2C H 0.637406 0.157036 0.344432 0.053 Uiso 1 1 d DR U . . .
N1 N 0.4442(4) 0.2029(4) 0.45342(12) 0.0546(10) Uani 1 1 d . . . . .
Os1 Os 0.59285(2) 0.28218(2) 0.37460(2) 0.03511(6) Uani 1 1 d . U . . .
P1 P 0.45944(10) 0.33778(9) 0.32625(3) 0.0363(2) Uani 1 1 d . . . . .
P2 P 0.76189(10) 0.39088(9) 0.36109(3) 0.0397(3) Uani 1 1 d . . . . .
Se1 Se 0.53339(5) 0.41522(4) 0.42780(2) 0.04846(12) Uani 1 1 d . . . . .
Se2' Se 0.6944(8) 0.1496(7) 0.4229(2) 0.095(2) Uani 0.317(5) 1 d . U P B 3
Se2 Se 0.6903(2) 0.14601(16) 0.42269(6) 0.0447(5) Uani 0.683(5) 1 d . U P B 4
H1B H 0.468(4) 0.196(3) 0.3898(9) 0.058(8) Uiso 1 1 d D U . . .
C48 C 0.3439(9) 0.7758(8) 0.4483(3) 0.215(6) Uani 1 1 d D U . . .
H48A H 0.379424 0.794528 0.473211 0.322 Uiso 1 1 calc R U . . .
H48B H 0.398848 0.795316 0.427924 0.322 Uiso 1 1 calc R U . . .
H48C H 0.327023 0.695738 0.447334 0.322 Uiso 1 1 calc R U . . .
C42 C 0.233371 0.838514 0.443057 0.152 Uani 1 1 d D U . . .
C43 C 0.143163 0.838928 0.470924 0.146 Uani 1 1 d D U . . .
H43 H 0.153465 0.798267 0.494032 0.176 Uiso 1 1 calc R U . . .
C44 C 0.037558 0.900117 0.464253 0.165 Uani 1 1 d . U . . .
H44 H -0.022798 0.900393 0.482897 0.197 Uiso 1 1 calc R U . . .
C45 C 0.022161 0.960892 0.429717 0.144 Uani 1 1 d . U . . .
H45 H -0.048496 1.001832 0.425255 0.173 Uiso 1 1 calc R U . . .
C46 C 0.112369 0.960479 0.401850 0.153 Uani 1 1 d . U . . .
H46 H 0.102067 1.001141 0.378743 0.183 Uiso 1 1 calc R U . . .
C47 C 0.217974 0.899291 0.408520 0.134 Uani 1 1 d D U . . .
H47 H 0.278329 0.899015 0.389875 0.161 Uiso 1 1 calc R 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'
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'
Os Os -1.2165 7.6030 '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'
Se Se -0.0929 2.2259 '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
N1 C1 C2 118.5(5) . . ?
N1 C1 Se1 121.0(3) . . ?
C2 C1 Se1 120.4(4) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N1 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
N1 C5 H5 118.9 . . ?
C7 C6 C11 117.2(4) . . ?
C7 C6 P1 125.7(4) . . ?
C11 C6 P1 117.2(4) . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 121.1(5) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C13 C12 C17 117.2(4) . . ?
C13 C12 P1 122.3(4) . . ?
C17 C12 P1 120.5(4) . . ?
C12 C13 C14 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.5(5) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 117.0(4) . . ?
C19 C18 P1 121.5(3) . . ?
C23 C18 P1 121.5(3) . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C25 C24 C29 117.8(5) . . ?
C25 C24 P2 120.9(4) . . ?
C29 C24 P2 121.2(4) . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C35 C30 C31 119.6(8) . . ?
C35 C30 P2 126.8(7) . . ?
C31 C30 P2 113.4(7) . . ?
C32 C31 C30 119.8(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.7(10) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 118.8(10) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 120.2(10) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31' C30' C35' 119.1(7) . . ?
C31' C30' P2 126.5(6) . . ?
C35' C30' P2 114.4(6) . . ?
C32' C31' C30' 120.4(8) . . ?
C32' C31' H31' 119.8 . . ?
C30' C31' H31' 119.8 . . ?
C33' C32' C31' 121.2(8) . . ?
C33' C32' H32' 119.4 . . ?
C31' C32' H32' 119.4 . . ?
C32' C33' C34' 120.0(8) . . ?
C32' C33' H33' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C35' C34' C33' 119.2(8) . . ?
C35' C34' H34' 120.4 . . ?
C33' C34' H34' 120.4 . . ?
C34' C35' C30' 120.2(8) . . ?
C34' C35' H35' 119.9 . . ?
C30' C35' H35' 119.9 . . ?
C37 C36 C41 118.6(4) . . ?
C37 C36 P2 122.4(4) . . ?
C41 C36 P2 119.0(4) . . ?
C36 C37 C38 121.2(6) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 119.9(5) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
N1 B1 Se2 112.5(4) . . ?
N1 B1 Se2' 111.9(4) . . ?
N1 B1 Os1 113.3(3) . . ?
Se2 B1 Os1 69.22(18) . . ?
Se2' B1 Os1 68.5(3) . . ?
N1 B1 H1A 104.8 . . ?
Se2 B1 H1A 116.4 . . ?
Se2' B1 H1A 117.6 . . ?
Os1 B1 H1A 135.4 . . ?
N1 B1 H1B 107(2) . . ?
Se2 B1 H1B 114(2) . . ?
Se2' B1 H1B 114(2) . . ?
Os1 B1 H1B 47(2) . . ?
H1A B1 H1B 100.9 . . ?
Se2 B2 Os1 68.72(15) . . ?
Se2' B2 Os1 68.4(3) . . ?
Se2 B2 H2A 118.5 . . ?
Se2' B2 H2A 120.1 . . ?
Os1 B2 H2A 121.0 . . ?
Se2 B2 H2B 111.0 . . ?
Se2' B2 H2B 109.7 . . ?
Os1 B2 H2B 121.1 . . ?
H2A B2 H2B 110.1 . . ?
Se2 B2 H2C 116.7 . . ?
Se2' B2 H2C 116.7 . . ?
Os1 B2 H2C 49.4 . . ?
H2A B2 H2C 87.6 . . ?
H2B B2 H2C 111.0 . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 B1 122.4(4) . . ?
C5 N1 B1 118.8(5) . . ?
P1 Os1 P2 102.33(4) . . ?
P1 Os1 B1 111.84(16) . . ?
P2 Os1 B1 145.79(16) . . ?
P1 Os1 B2 115.62(14) . . ?
P2 Os1 B2 93.43(14) . . ?
B1 Os1 B2 73.7(2) . . ?
P1 Os1 Se1 100.02(3) . . ?
P2 Os1 Se1 91.22(3) . . ?
B1 Os1 Se1 81.48(15) . . ?
B2 Os1 Se1 142.03(13) . . ?
P1 Os1 Se2' 157.4(2) . . ?
P2 Os1 Se2' 96.67(19) . . ?
B1 Os1 Se2' 50.6(2) . . ?
B2 Os1 Se2' 50.4(2) . . ?
Se1 Os1 Se2' 91.61(19) . . ?
P1 Os1 Se2 156.03(6) . . ?
P2 Os1 Se2 98.00(6) . . ?
B1 Os1 Se2 49.37(16) . . ?
B2 Os1 Se2 49.98(14) . . ?
Se1 Os1 Se2 92.06(5) . . ?
P1 Os1 H2C 89.9 . . ?
P2 Os1 H2C 96.0 . . ?
B1 Os1 H2C 86.0 . . ?
B2 Os1 H2C 26.0 . . ?
Se1 Os1 H2C 166.3 . . ?
Se2' Os1 H2C 76.0 . . ?
Se2 Os1 H2C 75.4 . . ?
P1 Os1 H1B 83.1(7) . . ?
P2 Os1 H1B 174.3(8) . . ?
B1 Os1 H1B 28.7(7) . . ?
B2 Os1 H1B 85.6(14) . . ?
Se1 Os1 H1B 86.1(14) . . ?
Se2' Os1 H1B 78.4(8) . . ?
Se2 Os1 H1B 77.1(8) . . ?
H2C Os1 H1B 85.6 . . ?
C18 P1 C12 100.3(2) . . ?
C18 P1 C6 103.4(2) . . ?
C12 P1 C6 99.9(2) . . ?
C18 P1 Os1 119.11(15) . . ?
C12 P1 Os1 111.67(15) . . ?
C6 P1 Os1 119.29(15) . . ?
C30' P2 C24 101.1(2) . . ?
C30 P2 C24 101.1(2) . . ?
C30' P2 C36 100.4(2) . . ?
C30 P2 C36 100.4(2) . . ?
C24 P2 C36 102.9(2) . . ?
C30' P2 Os1 111.95(16) . . ?
C30 P2 Os1 111.95(16) . . ?
C24 P2 Os1 120.34(16) . . ?
C36 P2 Os1 117.19(16) . . ?
C1 Se1 Os1 101.21(16) . . ?
B2 Se2' B1 85.8(4) . . ?
B2 Se2' Os1 61.2(2) . . ?
B1 Se2' Os1 61.0(3) . . ?
B1 Se2 B2 87.3(2) . . ?
B1 Se2 Os1 61.40(17) . . ?
B2 Se2 Os1 61.30(14) . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C48 122.3(5) . . ?
C47 C42 C48 117.7(5) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.371(6) . ?
C1 C2 1.400(7) . ?
C1 Se1 1.865(5) . ?
C2 C3 1.358(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(7) . ?
C6 C11 1.402(6) . ?
C6 P1 1.845(4) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.387(7) . ?
C12 C17 1.395(6) . ?
C12 P1 1.842(5) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.390(6) . ?
C18 C23 1.398(6) . ?
C18 P1 1.835(4) . ?
C19 C20 1.395(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.372(7) . ?
C24 C29 1.401(7) . ?
C24 P2 1.848(5) . ?
C25 C26 1.394(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.376(14) . ?
C30 C31 1.410(14) . ?
C30 P2 1.836(5) . ?
C31 C32 1.381(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.414(15) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C30' C31' 1.396(11) . ?
C30' C35' 1.405(11) . ?
C30' P2 1.836(5) . ?
C31' C32' 1.385(12) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.364(12) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.414(12) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.401(12) . ?
C34' H34' 0.9300 . ?
C35' H35' 0.9300 . ?
C36 C37 1.377(7) . ?
C36 C41 1.383(7) . ?
C36 P2 1.853(4) . ?
C37 C38 1.385(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.397(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
B1 N1 1.552(7) . ?
B1 Se2 2.053(7) . ?
B1 Se2' 2.098(11) . ?
B1 Os1 2.375(6) . ?
B1 H1A 1.0719 . ?
B1 H1B 1.176(19) . ?
B2 Se2 2.078(6) . ?
B2 Se2' 2.094(10) . ?
B2 Os1 2.380(5) . ?
B2 H2A 1.1368 . ?
B2 H2B 1.1426 . ?
B2 H2C 1.0788 . ?
Os1 P1 2.3003(11) . ?
Os1 P2 2.3185(12) . ?
Os1 Se1 2.4950(5) . ?
Os1 Se2' 2.527(8) . ?
Os1 Se2 2.529(2) . ?
Os1 H2C 1.8671 . ?
Os1 H1B 1.80(5) . ?
C48 C42 1.438(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Se1 0.93 3.09 3.814(6) 135.7 3_666 yes
C35'^b H35'^b Se1 0.93 3.14 3.852(14) 134.3 . yes
C2 H2 Se1 0.93 3.09 3.814(6) 135.7 3_666 yes
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 1.9(9) . . . . ?
Se1 C1 C2 C3 -179.3(5) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 N1 1.2(10) . . . . ?
C11 C6 C7 C8 1.3(8) . . . . ?
P1 C6 C7 C8 180.0(5) . . . . ?
C6 C7 C8 C9 -0.9(10) . . . . ?
C7 C8 C9 C10 -0.2(10) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C9 C10 C11 C6 -0.4(9) . . . . ?
C7 C6 C11 C10 -0.6(8) . . . . ?
P1 C6 C11 C10 -179.4(4) . . . . ?
C17 C12 C13 C14 1.5(8) . . . . ?
P1 C12 C13 C14 178.4(4) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 1.7(9) . . . . ?
C15 C16 C17 C12 -0.6(8) . . . . ?
C13 C12 C17 C16 -0.9(7) . . . . ?
P1 C12 C17 C16 -177.9(4) . . . . ?
C23 C18 C19 C20 1.7(7) . . . . ?
P1 C18 C19 C20 -176.2(4) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C21 C22 C23 1.2(8) . . . . ?
C21 C22 C23 C18 -1.3(8) . . . . ?
C19 C18 C23 C22 -0.1(7) . . . . ?
P1 C18 C23 C22 177.8(4) . . . . ?
C29 C24 C25 C26 -2.4(8) . . . . ?
P2 C24 C25 C26 178.3(4) . . . . ?
C24 C25 C26 C27 2.8(8) . . . . ?
C25 C26 C27 C28 -1.1(10) . . . . ?
C26 C27 C28 C29 -0.9(12) . . . . ?
C27 C28 C29 C24 1.3(12) . . . . ?
C25 C24 C29 C28 0.4(10) . . . . ?
P2 C24 C29 C28 179.7(6) . . . . ?
C35 C30 C31 C32 -4(4) . . . . ?
P2 C30 C31 C32 -178(2) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C31 C32 C33 C34 -4(4) . . . . ?
C32 C33 C34 C35 8(3) . . . . ?
C31 C30 C35 C34 7(4) . . . . ?
P2 C30 C35 C34 -179.3(16) . . . . ?
C33 C34 C35 C30 -9(4) . . . . ?
C35' C30' C31' C32' 0(3) . . . . ?
P2 C30' C31' C32' -177.7(13) . . . . ?
C30' C31' C32' C33' 0(3) . . . . ?
C31' C32' C33' C34' 0(2) . . . . ?
C32' C33' C34' C35' -1(2) . . . . ?
C33' C34' C35' C30' 2(2) . . . . ?
C31' C30' C35' C34' -1(2) . . . . ?
P2 C30' C35' C34' 177.0(13) . . . . ?
C41 C36 C37 C38 0.3(7) . . . . ?
P2 C36 C37 C38 179.2(4) . . . . ?
C36 C37 C38 C39 -1.4(8) . . . . ?
C37 C38 C39 C40 1.1(9) . . . . ?
C38 C39 C40 C41 0.3(9) . . . . ?
C37 C36 C41 C40 1.1(7) . . . . ?
P2 C36 C41 C40 -177.8(4) . . . . ?
C39 C40 C41 C36 -1.5(8) . . . . ?
C2 C1 N1 C5 -0.8(7) . . . . ?
Se1 C1 N1 C5 -179.6(4) . . . . ?
C2 C1 N1 B1 -177.9(5) . . . . ?
Se1 C1 N1 B1 3.4(7) . . . . ?
C4 C5 N1 C1 -0.7(8) . . . . ?
C4 C5 N1 B1 176.5(6) . . . . ?
Se2 B1 N1 C1 68.8(6) . . . . ?
Se2' B1 N1 C1 67.7(6) . . . . ?
Os1 B1 N1 C1 -7.3(6) . . . . ?
Se2 B1 N1 C5 -108.2(5) . . . . ?
Se2' B1 N1 C5 -109.3(5) . . . . ?
Os1 B1 N1 C5 175.6(4) . . . . ?
C19 C18 P1 C12 -16.7(4) . . . . ?
C23 C18 P1 C12 165.5(4) . . . . ?
C19 C18 P1 C6 -119.5(4) . . . . ?
C23 C18 P1 C6 62.7(4) . . . . ?
C19 C18 P1 Os1 105.4(4) . . . . ?
C23 C18 P1 Os1 -72.4(4) . . . . ?
C13 C12 P1 C18 -81.1(4) . . . . ?
C17 C12 P1 C18 95.8(4) . . . . ?
C13 C12 P1 C6 24.6(5) . . . . ?
C17 C12 P1 C6 -158.5(4) . . . . ?
C13 C12 P1 Os1 151.7(4) . . . . ?
C17 C12 P1 Os1 -31.4(4) . . . . ?
C7 C6 P1 C18 -5.6(5) . . . . ?
C11 C6 P1 C18 173.1(4) . . . . ?
C7 C6 P1 C12 -108.8(5) . . . . ?
C11 C6 P1 C12 69.9(4) . . . . ?
C7 C6 P1 Os1 129.4(4) . . . . ?
C11 C6 P1 Os1 -51.9(4) . . . . ?
C31' C30' P2 C24 -25.9(13) . . . . ?
C35' C30' P2 C24 156.2(10) . . . . ?
C31' C30' P2 C36 -131.5(13) . . . . ?
C35' C30' P2 C36 50.7(10) . . . . ?
C31' C30' P2 Os1 103.4(13) . . . . ?
C35' C30' P2 Os1 -74.5(10) . . . . ?
C35 C30 P2 C24 161.8(17) . . . . ?
C31 C30 P2 C24 -24.4(18) . . . . ?
C35 C30 P2 C36 56.3(17) . . . . ?
C31 C30 P2 C36 -130.0(18) . . . . ?
C35 C30 P2 Os1 -68.8(17) . . . . ?
C31 C30 P2 Os1 104.9(18) . . . . ?
C25 C24 P2 C30' 110.2(4) . . . . ?
C29 C24 P2 C30' -69.1(5) . . . . ?
C25 C24 P2 C30 110.2(4) . . . . ?
C29 C24 P2 C30 -69.1(5) . . . . ?
C25 C24 P2 C36 -146.3(4) . . . . ?
C29 C24 P2 C36 34.4(5) . . . . ?
C25 C24 P2 Os1 -13.6(5) . . . . ?
C29 C24 P2 Os1 167.1(4) . . . . ?
C37 C36 P2 C30' 26.7(4) . . . . ?
C41 C36 P2 C30' -154.4(4) . . . . ?
C37 C36 P2 C30 26.7(4) . . . . ?
C41 C36 P2 C30 -154.4(4) . . . . ?
C37 C36 P2 C24 -77.3(4) . . . . ?
C41 C36 P2 C24 101.5(4) . . . . ?
C37 C36 P2 Os1 148.2(3) . . . . ?
C41 C36 P2 Os1 -33.0(4) . . . . ?
N1 C1 Se1 Os1 2.0(4) . . . . ?
C2 C1 Se1 Os1 -176.7(4) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C48 C42 C43 C44 -179.4(4) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C48 C42 C47 C46 179.4(4) . . . . ?
