# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2353030'
loop_
_audit_author_name
_audit_author_address
'Dr Ramkumar V'
;Department of Chemistry, IIT Madras
India
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H40 Cl2 N2 Os P2 S2'
_chemical_formula_sum            'C47 H40 Cl2 N2 Os P2 S2'
_chemical_formula_weight         1019.97

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6034(3)
_cell_length_b                   12.2578(3)
_cell_length_c                   17.0531(4)
_cell_angle_alpha                74.1121(10)
_cell_angle_beta                 85.1640(11)
_cell_angle_gamma                64.8014(10)
_cell_volume                     2109.39(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.90

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.361
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30792
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.980
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7396
_reflns_number_gt                6510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7396
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.87532(2) 0.75687(2) 0.72170(2) 0.02301(6) Uani 1 1 d . . . . .
P2 P 0.68358(9) 0.85949(9) 0.77572(6) 0.0245(2) Uani 1 1 d . . . . .
P1 P 0.84990(10) 0.58100(9) 0.72355(6) 0.0269(2) Uani 1 1 d . . . . .
S1 S 0.82402(10) 0.87076(10) 0.57883(6) 0.0360(3) Uani 1 1 d . . . . .
S2 S 1.01332(10) 0.67406(10) 0.84278(7) 0.0376(3) Uani 1 1 d . . . . .
C35 C 0.7419(4) 0.5846(4) 0.6486(2) 0.0314(10) Uani 1 1 d . . . . .
N1 N 0.9119(3) 0.9206(3) 0.6879(2) 0.0332(8) Uani 1 1 d . . . . .
C23 C 0.6548(4) 0.8016(4) 0.8840(2) 0.0313(10) Uani 1 1 d . . . . .
C41 C 0.5333(4) 0.8964(4) 0.7244(2) 0.0300(10) Uani 1 1 d . . . . .
N2 N 1.0727(3) 0.6754(3) 0.6961(2) 0.0345(8) Uani 1 1 d . . . . .
Cl1 Cl 0.8686(3) 1.0595(3) 0.08938(16) 0.1621(12) Uani 1 1 d . . . . .
C22 C 0.6629(4) 0.5371(4) 0.8243(3) 0.0410(11) Uani 1 1 d . . . . .
H22 H 0.607769 0.599110 0.782304 0.049 Uiso 1 1 calc R U . . .
C1 C 0.8772(4) 0.9674(4) 0.6071(3) 0.0353(10) Uani 1 1 d . . . . .
C34 C 0.6638(4) 1.0153(4) 0.7807(3) 0.0323(10) Uani 1 1 d . . . . .
C24 C 0.7396(4) 0.6885(4) 0.9329(3) 0.0331(10) Uani 1 1 d . . . . .
H24 H 0.812475 0.639052 0.910480 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7940(4) 0.4980(4) 0.8156(3) 0.0324(10) Uani 1 1 d . . . . .
C46 C 0.5100(4) 0.9638(4) 0.6424(3) 0.0396(11) Uani 1 1 d . . . . .
H46 H 0.569151 0.992289 0.615687 0.047 Uiso 1 1 calc R U . . .
C10 C 1.1298(4) 0.6461(4) 0.7704(3) 0.0392(11) Uani 1 1 d . . . . .
C42 C 0.4419(4) 0.8552(4) 0.7611(3) 0.0440(12) Uani 1 1 d . . . . .
H42 H 0.454163 0.809175 0.815430 0.053 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8068(2) 0.87176(18) 0.05939(13) 0.1185(8) Uani 1 1 d . . . . .
C5 C 0.9603(4) 0.9779(4) 0.7226(3) 0.0410(11) Uani 1 1 d . . . . .
H5 H 0.985781 0.944564 0.777540 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7351(4) 0.4750(4) 0.6442(3) 0.0417(11) Uani 1 1 d . . . . .
H36 H 0.783085 0.399801 0.681449 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5858(4) 0.6945(4) 0.5371(3) 0.0483(13) Uani 1 1 d . . . . .
H39 H 0.532005 0.769767 0.502356 0.058 Uiso 1 1 calc R U . . .
C38 C 0.5856(5) 0.5864(5) 0.5316(3) 0.0500(13) Uani 1 1 d . . . . .
H38 H 0.536188 0.586831 0.491240 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5484(4) 0.8747(4) 0.9202(3) 0.0431(12) Uani 1 1 d . . . . .
H28 H 0.491950 0.952470 0.889540 0.052 Uiso 1 1 calc R U . . .
C2 C 0.8874(5) 1.0745(4) 0.5607(3) 0.0530(14) Uani 1 1 d . . . . .
H2 H 0.862328 1.106121 0.505678 0.064 Uiso 1 1 calc R U . . .
C15 C 1.1052(4) 0.4012(4) 0.7552(3) 0.0439(12) Uani 1 1 d . . . . .
H15 H 1.097754 0.422325 0.804406 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7369(5) 1.0179(5) 0.8408(3) 0.0486(12) Uani 1 1 d . . . . .
H29 H 0.790447 0.943369 0.876349 0.058 Uiso 1 1 calc R U . . .
C11 C 1.0187(5) 0.4289(5) 0.6257(3) 0.0537(14) Uani 1 1 d . . . . .
H11 H 0.952322 0.468427 0.586565 0.064 Uiso 1 1 calc R U . . .
C6 C 1.1443(4) 0.6584(4) 0.6311(3) 0.0446(12) Uani 1 1 d . . . . .
H6 H 1.104764 0.676067 0.581115 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6596(5) 0.4759(5) 0.5864(3) 0.0502(13) Uani 1 1 d . . . . .
H37 H 0.658221 0.401562 0.584027 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8722(5) 0.4072(4) 0.8800(3) 0.0546(14) Uani 1 1 d . . . . .
H18 H 0.960060 0.379764 0.876799 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7174(5) 0.6485(4) 1.0141(3) 0.0473(12) Uani 1 1 d . . . . .
H25 H 0.776088 0.573179 1.046105 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9362(5) 1.1334(5) 0.5987(4) 0.0599(15) Uani 1 1 d . . . . .
H3 H 0.943546 1.206125 0.569350 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9739(5) 1.0837(5) 0.6805(3) 0.0539(14) Uani 1 1 d . . . . .
H4 H 1.007970 1.121652 0.706355 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6647(4) 0.6948(4) 0.5938(3) 0.0371(11) Uani 1 1 d . . . . .
H40 H 0.665754 0.769789 0.594935 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4016(5) 0.9891(5) 0.6003(3) 0.0507(14) Uani 1 1 d . . . . .
H45 H 0.388821 1.033840 0.545634 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3132(5) 0.9493(5) 0.6377(4) 0.0582(15) Uani 1 1 d . . . . .
H44 H 0.239438 0.967931 0.609176 0.070 Uiso 1 1 calc R U . . .
C16 C 0.9996(4) 0.4587(4) 0.7006(3) 0.0342(10) Uani 1 1 d . . . . .
C9 C 1.2620(4) 0.6016(4) 0.7786(4) 0.0534(14) Uani 1 1 d . . . . .
H9 H 1.300997 0.582315 0.829093 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6127(5) 0.4864(5) 0.8934(3) 0.0558(14) Uani 1 1 d . . . . .
H21 H 0.524862 0.514324 0.897778 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5884(5) 1.1272(4) 0.7295(3) 0.0541(14) Uani 1 1 d . . . . .
H33 H 0.539544 1.129094 0.688220 0.065 Uiso 1 1 calc R U . . .
C7 C 1.2742(5) 0.6158(5) 0.6360(4) 0.0596(15) Uani 1 1 d . . . . .
H7 H 1.322049 0.606541 0.589717 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5261(5) 0.8329(5) 1.0009(3) 0.0567(14) Uani 1 1 d . . . . .
H27 H 0.454059 0.881883 1.024211 0.068 Uiso 1 1 calc R U . . .
C14 C 1.2202(5) 0.3138(5) 0.7375(4) 0.0642(16) Uani 1 1 d . . . . .
H14 H 1.288260 0.274734 0.775354 0.077 Uiso 1 1 calc R U . . .
C30 C 0.7303(6) 1.1298(6) 0.8481(4) 0.0653(17) Uani 1 1 d . . . . .
H30 H 0.778957 1.129917 0.888665 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6931(6) 0.3949(5) 0.9555(3) 0.0649(16) Uani 1 1 d . . . . .
H20 H 0.659910 0.359070 1.001666 0.078 Uiso 1 1 calc R U . . .
C43 C 0.3332(5) 0.8816(5) 0.7179(4) 0.0582(15) Uani 1 1 d . . . . .
H43 H 0.273381 0.853215 0.743427 0.070 Uiso 1 1 calc R U . . .
C8 C 1.3328(5) 0.5869(5) 0.7110(4) 0.0619(16) Uani 1 1 d . . . . .
H8 H 1.420899 0.557213 0.715386 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6539(7) 1.2393(6) 0.7966(5) 0.080(2) Uani 1 1 d . . . . .
H31 H 0.649690 1.314601 0.801525 0.096 Uiso 1 1 calc R U . . .
C12 C 1.1329(6) 0.3428(6) 0.6088(4) 0.080(2) Uani 1 1 d . . . . .
H12 H 1.142769 0.323059 0.559069 0.096 Uiso 1 1 calc R U . . .
C32 C 0.5839(7) 1.2376(5) 0.7382(5) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.531123 1.312770 0.702822 0.095 Uiso 1 1 calc R U . . .
C19 C 0.8214(6) 0.3561(5) 0.9497(3) 0.0701(17) Uani 1 1 d . . . . .
H19 H 0.875538 0.295065 0.992493 0.084 Uiso 1 1 calc R U . . .
C13 C 1.2339(6) 0.2850(6) 0.6649(4) 0.082(2) Uani 1 1 d . . . . .
H13 H 1.311294 0.226223 0.653058 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6109(5) 0.7178(5) 1.0476(3) 0.0551(14) Uani 1 1 d . . . . .
H26 H 0.594441 0.688496 1.101768 0.066 Uiso 1 1 calc R U . . .
C47 C 0.8686(11) 0.9202(8) 0.1232(6) 0.156(4) Uani 1 1 d . . . . .
H47A H 0.821479 0.918663 0.172938 0.187 Uiso 1 1 calc R U . . .
H47B H 0.955934 0.859512 0.137658 0.187 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.134(3) . ?
Os1 N1 2.143(3) . ?
Os1 P1 2.2887(10) . ?
Os1 P2 2.2993(10) . ?
Os1 S2 2.4257(10) . ?
Os1 S1 2.4318(10) . ?
P2 C41 1.838(4) . ?
P2 C23 1.846(4) . ?
P2 C34 1.849(4) . ?
P1 C35 1.843(4) . ?
P1 C16 1.846(4) . ?
P1 C17 1.853(4) . ?
S1 C1 1.732(5) . ?
S2 C10 1.738(5) . ?
C35 C40 1.386(6) . ?
C35 C36 1.401(6) . ?
N1 C5 1.333(5) . ?
N1 C1 1.363(5) . ?
C23 C24 1.389(5) . ?
C23 C28 1.393(6) . ?
C41 C42 1.394(6) . ?
C41 C46 1.397(6) . ?
N2 C6 1.335(6) . ?
N2 C10 1.366(5) . ?
Cl1 C47 1.646(8) . ?
C22 C21 1.381(7) . ?
C22 C17 1.395(6) . ?
C22 H22 0.9300 . ?
C1 C2 1.382(6) . ?
C34 C33 1.364(6) . ?
C34 C29 1.400(6) . ?
C24 C25 1.379(6) . ?
C24 H24 0.9300 . ?
C17 C18 1.381(6) . ?
C46 C45 1.376(6) . ?
C46 H46 0.9300 . ?
C10 C9 1.397(6) . ?
C42 C43 1.384(6) . ?
C42 H42 0.9300 . ?
Cl2 C47 1.702(8) . ?
C5 C4 1.367(6) . ?
C5 H5 0.9300 . ?
C36 C37 1.368(6) . ?
C36 H36 0.9300 . ?
C39 C38 1.354(6) . ?
C39 C40 1.388(6) . ?
C39 H39 0.9300 . ?
C38 C37 1.377(7) . ?
C38 H38 0.9300 . ?
C28 C27 1.374(6) . ?
C28 H28 0.9300 . ?
C2 C3 1.390(7) . ?
C2 H2 0.9300 . ?
C15 C14 1.383(6) . ?
C15 C16 1.401(6) . ?
C15 H15 0.9300 . ?
C29 C30 1.380(7) . ?
C29 H29 0.9300 . ?
C11 C12 1.365(7) . ?
C11 C16 1.398(6) . ?
C11 H11 0.9300 . ?
C6 C7 1.371(6) . ?
C6 H6 0.9300 . ?
C37 H37 0.9300 . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C25 C26 1.352(7) . ?
C25 H25 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C40 H40 0.9300 . ?
C45 C44 1.358(7) . ?
C45 H45 0.9300 . ?
C44 C43 1.371(7) . ?
C44 H44 0.9300 . ?
C9 C8 1.365(7) . ?
C9 H9 0.9300 . ?
C21 C20 1.369(7) . ?
C21 H21 0.9300 . ?
C33 C32 1.380(7) . ?
C33 H33 0.9300 . ?
C7 C8 1.385(8) . ?
C7 H7 0.9300 . ?
C27 C26 1.389(7) . ?
C27 H27 0.9300 . ?
C14 C13 1.356(8) . ?
C14 H14 0.9300 . ?
C30 C31 1.353(8) . ?
C30 H30 0.9300 . ?
C20 C19 1.360(8) . ?
C20 H20 0.9300 . ?
C43 H43 0.9300 . ?
C8 H8 0.9300 . ?
C31 C32 1.347(10) . ?
C31 H31 0.9300 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9300 . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C26 H26 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

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
N2 Os1 N1 80.11(13) . . ?
N2 Os1 P1 92.90(9) . . ?
N1 Os1 P1 165.11(10) . . ?
N2 Os1 P2 164.27(10) . . ?
N1 Os1 P2 92.02(9) . . ?
P1 Os1 P2 97.69(4) . . ?
N2 Os1 S2 67.22(10) . . ?
N1 Os1 S2 90.79(9) . . ?
P1 Os1 S2 98.66(4) . . ?
P2 Os1 S2 99.55(4) . . ?
N2 Os1 S1 90.31(10) . . ?
N1 Os1 S1 66.49(10) . . ?
P1 Os1 S1 100.68(4) . . ?
P2 Os1 S1 99.07(4) . . ?
S2 Os1 S1 150.98(4) . . ?
C41 P2 C23 102.6(2) . . ?
C41 P2 C34 102.14(18) . . ?
C23 P2 C34 96.96(18) . . ?
C41 P2 Os1 120.11(13) . . ?
C23 P2 Os1 120.14(13) . . ?
C34 P2 Os1 111.19(14) . . ?
C35 P1 C16 99.07(18) . . ?
C35 P1 C17 97.2(2) . . ?
C16 P1 C17 104.16(19) . . ?
C35 P1 Os1 120.84(14) . . ?
C16 P1 Os1 111.29(14) . . ?
C17 P1 Os1 120.94(13) . . ?
C1 S1 Os1 82.13(15) . . ?
C10 S2 Os1 81.32(15) . . ?
C40 C35 C36 116.9(4) . . ?
C40 C35 P1 121.9(3) . . ?
C36 C35 P1 121.2(3) . . ?
C5 N1 C1 119.0(4) . . ?
C5 N1 Os1 138.0(3) . . ?
C1 N1 Os1 103.0(3) . . ?
C24 C23 C28 117.8(4) . . ?
C24 C23 P2 122.1(3) . . ?
C28 C23 P2 120.0(3) . . ?
C42 C41 C46 116.7(4) . . ?
C42 C41 P2 123.9(3) . . ?
C46 C41 P2 119.3(3) . . ?
C6 N2 C10 119.6(4) . . ?
C6 N2 Os1 138.1(3) . . ?
C10 N2 Os1 102.0(3) . . ?
C21 C22 C17 121.9(5) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 S1 108.4(3) . . ?
C2 C1 S1 129.8(4) . . ?
C33 C34 C29 117.1(4) . . ?
C33 C34 P2 126.1(4) . . ?
C29 C34 P2 116.7(3) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C18 C17 C22 117.0(4) . . ?
C18 C17 P1 124.8(4) . . ?
C22 C17 P1 118.0(3) . . ?
C45 C46 C41 121.6(5) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
N2 C10 C9 120.5(5) . . ?
N2 C10 S2 109.0(3) . . ?
C9 C10 S2 130.5(4) . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C30 C29 C34 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C34 C29 H29 119.6 . . ?
C12 C11 C16 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C16 C11 H11 119.4 . . ?
N2 C6 C7 122.0(5) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C17 C18 C19 121.1(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C35 C40 C39 120.7(4) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C11 C16 C15 116.7(4) . . ?
C11 C16 P1 122.6(3) . . ?
C15 C16 P1 120.3(3) . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C9 C8 C7 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C31 C32 C33 121.7(6) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C25 C26 C27 119.7(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
Cl1 C47 Cl2 117.4(5) . . ?
Cl1 C47 H47A 108.0 . . ?
Cl2 C47 H47A 108.0 . . ?
Cl1 C47 H47B 108.0 . . ?
Cl2 C47 H47B 108.0 . . ?
H47A C47 H47B 107.2 . . ?

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
C16 P1 C35 C40 -127.3(4) . . . . ?
C17 P1 C35 C40 127.0(4) . . . . ?
Os1 P1 C35 C40 -5.7(4) . . . . ?
C16 P1 C35 C36 52.1(4) . . . . ?
C17 P1 C35 C36 -53.5(4) . . . . ?
Os1 P1 C35 C36 173.7(3) . . . . ?
C41 P2 C23 C24 128.6(4) . . . . ?
C34 P2 C23 C24 -127.2(4) . . . . ?
Os1 P2 C23 C24 -7.8(4) . . . . ?
C41 P2 C23 C28 -54.6(4) . . . . ?
C34 P2 C23 C28 49.6(4) . . . . ?
Os1 P2 C23 C28 169.1(3) . . . . ?
C23 P2 C41 C42 -14.9(4) . . . . ?
C34 P2 C41 C42 -115.0(4) . . . . ?
Os1 P2 C41 C42 121.5(3) . . . . ?
C23 P2 C41 C46 168.7(3) . . . . ?
C34 P2 C41 C46 68.7(3) . . . . ?
Os1 P2 C41 C46 -54.9(4) . . . . ?
C5 N1 C1 C2 -1.9(6) . . . . ?
Os1 N1 C1 C2 -179.3(4) . . . . ?
C5 N1 C1 S1 177.7(3) . . . . ?
Os1 N1 C1 S1 0.3(3) . . . . ?
Os1 S1 C1 N1 -0.3(3) . . . . ?
Os1 S1 C1 C2 179.3(5) . . . . ?
C41 P2 C34 C33 -25.3(5) . . . . ?
C23 P2 C34 C33 -129.9(4) . . . . ?
Os1 P2 C34 C33 104.0(4) . . . . ?
C41 P2 C34 C29 157.3(4) . . . . ?
C23 P2 C34 C29 52.7(4) . . . . ?
Os1 P2 C34 C29 -73.4(4) . . . . ?
C28 C23 C24 C25 1.7(6) . . . . ?
P2 C23 C24 C25 178.6(3) . . . . ?
C21 C22 C17 C18 -1.0(7) . . . . ?
C21 C22 C17 P1 -175.5(4) . . . . ?
C35 P1 C17 C18 140.8(4) . . . . ?
C16 P1 C17 C18 39.5(4) . . . . ?
Os1 P1 C17 C18 -86.5(4) . . . . ?
C35 P1 C17 C22 -45.2(4) . . . . ?
C16 P1 C17 C22 -146.5(3) . . . . ?
Os1 P1 C17 C22 87.5(3) . . . . ?
C42 C41 C46 C45 0.5(6) . . . . ?
P2 C41 C46 C45 177.1(3) . . . . ?
C6 N2 C10 C9 1.6(6) . . . . ?
Os1 N2 C10 C9 -173.3(4) . . . . ?
C6 N2 C10 S2 -178.4(3) . . . . ?
Os1 N2 C10 S2 6.7(3) . . . . ?
Os1 S2 C10 N2 -5.8(3) . . . . ?
Os1 S2 C10 C9 174.1(5) . . . . ?
C46 C41 C42 C43 -0.7(6) . . . . ?
P2 C41 C42 C43 -177.1(4) . . . . ?
C1 N1 C5 C4 1.5(6) . . . . ?
Os1 N1 C5 C4 177.7(3) . . . . ?
C40 C35 C36 C37 2.5(7) . . . . ?
P1 C35 C36 C37 -177.0(4) . . . . ?
C40 C39 C38 C37 3.9(8) . . . . ?
C24 C23 C28 C27 -2.8(7) . . . . ?
P2 C23 C28 C27 -179.7(4) . . . . ?
N1 C1 C2 C3 0.9(7) . . . . ?
S1 C1 C2 C3 -178.7(4) . . . . ?
C33 C34 C29 C30 1.0(7) . . . . ?
P2 C34 C29 C30 178.7(4) . . . . ?
C10 N2 C6 C7 -2.1(7) . . . . ?
Os1 N2 C6 C7 170.4(4) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
C39 C38 C37 C36 -1.9(8) . . . . ?
C22 C17 C18 C19 1.0(8) . . . . ?
P1 C17 C18 C19 175.1(4) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
N1 C5 C4 C3 -0.1(7) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C36 C35 C40 C39 -0.5(7) . . . . ?
P1 C35 C40 C39 178.9(4) . . . . ?
C38 C39 C40 C35 -2.7(8) . . . . ?
C41 C46 C45 C44 0.3(7) . . . . ?
C46 C45 C44 C43 -1.1(8) . . . . ?
C12 C11 C16 C15 3.5(8) . . . . ?
C12 C11 C16 P1 176.3(5) . . . . ?
C14 C15 C16 C11 -3.8(7) . . . . ?
C14 C15 C16 P1 -176.8(4) . . . . ?
C35 P1 C16 C11 22.5(4) . . . . ?
C17 P1 C16 C11 122.4(4) . . . . ?
Os1 P1 C16 C11 -105.7(4) . . . . ?
C35 P1 C16 C15 -164.9(4) . . . . ?
C17 P1 C16 C15 -65.0(4) . . . . ?
Os1 P1 C16 C15 66.8(4) . . . . ?
N2 C10 C9 C8 -0.6(7) . . . . ?
S2 C10 C9 C8 179.4(4) . . . . ?
C17 C22 C21 C20 -0.2(7) . . . . ?
C29 C34 C33 C32 -1.0(8) . . . . ?
P2 C34 C33 C32 -178.4(4) . . . . ?
N2 C6 C7 C8 1.5(8) . . . . ?
C23 C28 C27 C26 1.0(8) . . . . ?
C16 C15 C14 C13 2.1(9) . . . . ?
C34 C29 C30 C31 -0.6(8) . . . . ?
C22 C21 C20 C19 1.4(8) . . . . ?
C45 C44 C43 C42 0.9(8) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C10 C9 C8 C7 0.1(8) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C29 C30 C31 C32 0.1(9) . . . . ?
C16 C11 C12 C13 -1.6(10) . . . . ?
C30 C31 C32 C33 -0.1(10) . . . . ?
C34 C33 C32 C31 0.6(10) . . . . ?
C21 C20 C19 C18 -1.4(9) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C15 C14 C13 C12 -0.1(10) . . . . ?
C11 C12 C13 C14 -0.2(11) . . . . ?
C24 C25 C26 C27 -3.0(8) . . . . ?
C28 C27 C26 C25 1.9(8) . . . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.099

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_OS
_database_code_depnum_ccdc_archive 'CCDC 2353031'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM'
;SAIF, IIT Madras
India
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 B N2 Os P2 S4'
_chemical_formula_sum            'C50 H40 B N2 Os P2 S4'
_chemical_formula_weight         1060.03

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'
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6569(8)
_cell_length_b                   11.9102(8)
_cell_length_c                   20.8069(16)
_cell_angle_alpha                86.218(4)
_cell_angle_beta                 84.416(4)
_cell_angle_gamma                69.354(4)
_cell_volume                     2227.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.51
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1058
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.160
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 Diffractometer'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81431
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11172
_reflns_number_gt                8684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+1.0609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11172
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.86348(2) 0.82129(2) 0.75333(2) 0.02571(5) Uani 1 1 d . . . . .
C1 C 0.6647(5) 0.6156(4) 0.7976(2) 0.0410(11) Uani 1 1 d . . . . .
C2 C 0.5398(5) 0.6239(5) 0.7669(3) 0.0696(18) Uani 1 1 d . . . . .
H2 H 0.540395 0.634860 0.722245 0.084 Uiso 1 1 calc R U . . .
C3 C 0.4152(7) 0.6162(6) 0.8022(5) 0.106(3) Uani 1 1 d . . . . .
H3 H 0.332022 0.623145 0.780981 0.128 Uiso 1 1 calc R U . . .
C4 C 0.4110(9) 0.5986(7) 0.8673(5) 0.114(4) Uani 1 1 d . . . . .
H4 H 0.326072 0.593168 0.890492 0.137 Uiso 1 1 calc R U . . .
C5 C 0.5332(8) 0.5889(5) 0.8984(4) 0.090(3) Uani 1 1 d . . . . .
H5 H 0.531206 0.577459 0.943069 0.108 Uiso 1 1 calc R U . . .
C6 C 0.6614(6) 0.5960(4) 0.8634(3) 0.0547(14) Uani 1 1 d . . . . .
H6 H 0.744798 0.587527 0.884820 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9746(4) 0.5024(4) 0.78246(19) 0.0306(9) Uani 1 1 d . . . . .
C8 C 0.9481(5) 0.3953(4) 0.7959(2) 0.0370(10) Uani 1 1 d . . . . .
H8 H 0.851342 0.395662 0.798153 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0620(5) 0.2896(4) 0.8059(2) 0.0500(13) Uani 1 1 d . . . . .
H9 H 1.042191 0.218987 0.814772 0.060 Uiso 1 1 calc R U . . .
C10 C 1.2058(6) 0.2876(4) 0.8029(2) 0.0523(13) Uani 1 1 d . . . . .
H10 H 1.283100 0.215284 0.808848 0.063 Uiso 1 1 calc R U . . .
C11 C 1.2357(5) 0.3914(4) 0.7910(2) 0.0477(12) Uani 1 1 d . . . . .
H11 H 1.332761 0.390195 0.789508 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1201(5) 0.4982(4) 0.7814(2) 0.0414(11) Uani 1 1 d . . . . .
H12 H 1.140540 0.568894 0.774084 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8203(5) 0.5931(4) 0.6715(2) 0.0361(10) Uani 1 1 d . . . . .
C14 C 0.9175(5) 0.4873(4) 0.6461(2) 0.0424(11) Uani 1 1 d . . . . .
H14 H 0.989559 0.435499 0.671217 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9097(6) 0.4572(5) 0.5841(2) 0.0572(14) Uani 1 1 d . . . . .
H15 H 0.975873 0.385034 0.568277 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8066(7) 0.5316(5) 0.5455(3) 0.0656(16) Uani 1 1 d . . . . .
H16 H 0.801471 0.510092 0.503872 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7115(7) 0.6373(5) 0.5687(3) 0.0696(18) Uani 1 1 d . . . . .
H17 H 0.641144 0.688857 0.542692 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7184(6) 0.6691(4) 0.6309(2) 0.0536(14) Uani 1 1 d . . . . .
H18 H 0.653688 0.742626 0.645792 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9615(4) 0.8234(4) 0.6013(2) 0.0347(10) Uani 1 1 d . . . . .
C20 C 0.7912(5) 0.9477(4) 0.53513(19) 0.0338(10) Uani 1 1 d . . . . .
C21 C 0.6623(5) 1.0312(4) 0.5147(2) 0.0435(11) Uani 1 1 d . . . . .
H21 H 0.582628 1.067169 0.544314 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6529(6) 1.0610(5) 0.4492(2) 0.0543(14) Uani 1 1 d . . . . .
H22 H 0.565310 1.116954 0.435543 0.065 Uiso 1 1 calc R U . . .
C23 C 0.7668(6) 1.0116(5) 0.4046(2) 0.0613(15) Uani 1 1 d . . . . .
H23 H 0.757599 1.034824 0.361190 0.074 Uiso 1 1 calc R U . . .
C24 C 0.8952(6) 0.9273(5) 0.4237(2) 0.0581(15) Uani 1 1 d . . . . .
H24 H 0.973359 0.891600 0.393363 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9077(5) 0.8957(4) 0.4886(2) 0.0404(11) Uani 1 1 d . . . . .
C26 C 0.8008(5) 1.0987(4) 0.70263(19) 0.0335(10) Uani 1 1 d . . . . .
C27 C 0.6156(6) 1.2871(4) 0.6626(2) 0.0481(13) Uani 1 1 d . . . . .
C28 C 0.5209(8) 1.4007(5) 0.6441(3) 0.0684(17) Uani 1 1 d . . . . .
H28 H 0.547652 1.468105 0.645885 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3866(8) 1.4098(6) 0.6230(3) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.322120 1.484515 0.609905 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3453(6) 1.3103(5) 0.6210(3) 0.0684(17) Uani 1 1 d . . . . .
H30 H 0.252531 1.319523 0.607762 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4392(5) 1.1979(5) 0.6382(2) 0.0509(13) Uani 1 1 d . . . . .
H31 H 0.410716 1.131277 0.636903 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5777(5) 1.1856(4) 0.6577(2) 0.0377(10) Uani 1 1 d . . . . .
C33 C 0.5188(4) 0.9326(3) 0.85127(19) 0.0285(9) Uani 1 1 d . . . . .
C34 C 0.4546(4) 0.9031(4) 0.8010(2) 0.0352(10) Uani 1 1 d . . . . .
H34 H 0.514317 0.866334 0.765067 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3027(5) 0.9279(4) 0.8037(2) 0.0471(12) Uani 1 1 d . . . . .
H35 H 0.261491 0.906395 0.770043 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2121(5) 0.9844(4) 0.8565(2) 0.0464(12) Uani 1 1 d . . . . .
H36 H 0.110460 0.999556 0.858816 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2739(5) 1.0177(4) 0.9051(2) 0.0451(12) Uani 1 1 d . . . . .
H37 H 0.213260 1.056935 0.940288 0.054 Uiso 1 1 calc R U . . .
C38 C 0.4247(5) 0.9939(4) 0.9028(2) 0.0375(10) Uani 1 1 d . . . . .
H38 H 0.464285 1.018834 0.935793 0.045 Uiso 1 1 calc R U . . .
C39 C 0.7267(4) 1.0351(4) 0.87569(19) 0.0303(9) Uani 1 1 d . . . . .
C40 C 0.6397(5) 1.1436(4) 0.8484(2) 0.0382(10) Uani 1 1 d . . . . .
H40 H 0.576872 1.143730 0.817196 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6448(6) 1.2509(4) 0.8665(3) 0.0496(13) Uani 1 1 d . . . . .
H41 H 0.587528 1.322376 0.846821 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7333(6) 1.2532(5) 0.9134(3) 0.0587(15) Uani 1 1 d . . . . .
H42 H 0.734625 1.326172 0.926155 0.070 Uiso 1 1 calc R U . . .
C43 C 0.8207(6) 1.1474(5) 0.9416(3) 0.0584(14) Uani 1 1 d . . . . .
H43 H 0.881810 1.148489 0.973246 0.070 Uiso 1 1 calc R U . . .
C44 C 0.8170(5) 1.0391(4) 0.9226(2) 0.0435(11) Uani 1 1 d . . . . .
H44 H 0.876295 0.967845 0.941811 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7763(5) 0.7954(4) 0.9208(2) 0.0334(10) Uani 1 1 d . . . . .
C46 C 0.9260(5) 0.7385(4) 0.9285(2) 0.0418(11) Uani 1 1 d . . . . .
H46 H 0.995820 0.748270 0.896619 0.050 Uiso 1 1 calc R U . . .
C47 C 0.9734(6) 0.6667(4) 0.9834(2) 0.0553(14) Uani 1 1 d . . . . .
H47 H 1.074478 0.630853 0.988267 0.066 Uiso 1 1 calc R U . . .
C48 C 0.8732(7) 0.6483(4) 1.0304(2) 0.0589(15) Uani 1 1 d . . . . .
H48 H 0.905522 0.598865 1.066456 0.071 Uiso 1 1 calc R U . . .
C49 C 0.7245(7) 0.7040(4) 1.0234(2) 0.0564(15) Uani 1 1 d . . . . .
H49 H 0.655634 0.692551 1.055185 0.068 Uiso 1 1 calc R U . . .
C50 C 0.6754(5) 0.7773(4) 0.9694(2) 0.0425(11) Uani 1 1 d . . . . .
H50 H 0.574115 0.814663 0.965596 0.051 Uiso 1 1 calc R U . . .
N1 N 0.8245(4) 0.9059(3) 0.59906(15) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.6893(4) 1.0788(3) 0.67690(15) 0.0294(8) Uani 1 1 d . . . . .
P1 P 0.82892(11) 0.63899(9) 0.75447(5) 0.0283(2) Uani 1 1 d . . . . .
P2 P 0.72134(11) 0.89225(9) 0.84748(5) 0.0263(2) Uani 1 1 d . . . . .
S1 S 0.78540(16) 1.24902(11) 0.69599(6) 0.0503(3) Uani 1 1 d . . . . .
S2 S 0.93440(12) 0.99581(10) 0.74195(5) 0.0341(2) Uani 1 1 d . . . . .
S3 S 1.05848(14) 0.79479(12) 0.52561(6) 0.0488(3) Uani 1 1 d . . . . .
S4 S 1.04294(12) 0.74804(10) 0.66588(5) 0.0373(3) Uani 1 1 d . . . . .
B1 B 0.7041(5) 0.9506(4) 0.6576(2) 0.0277(10) Uani 1 1 d . . . . .
H1A H 0.590(4) 0.955(3) 0.6402(15) 0.015(9) Uiso 1 1 d . . . . .
H1B H 0.719(5) 0.874(4) 0.706(2) 0.059(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 P2 2.3048(10) . ?
Os1 P1 2.3085(11) . ?
Os1 S4 2.3675(10) . ?
Os1 S2 2.3985(11) . ?
Os1 H1B 1.69(4) . ?
C1 C6 1.372(7) . ?
C1 C2 1.388(7) . ?
C1 P1 1.844(4) . ?
C2 C3 1.377(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.386(6) . ?
C7 C8 1.393(6) . ?
C7 P1 1.840(4) . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 C18 1.391(6) . ?
C13 P1 1.863(4) . ?
C14 C15 1.377(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N1 1.344(5) . ?
C19 S4 1.668(5) . ?
C19 S3 1.741(4) . ?
C20 C21 1.377(6) . ?
C20 C25 1.400(6) . ?
C20 N1 1.416(5) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9300 . ?
C25 S3 1.738(5) . ?
C26 N2 1.346(5) . ?
C26 S2 1.672(4) . ?
C26 S1 1.740(4) . ?
C27 C32 1.393(6) . ?
C27 C28 1.394(7) . ?
C27 S1 1.742(5) . ?
C28 C29 1.375(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(6) . ?
C31 H31 0.9300 . ?
C32 N2 1.411(5) . ?
C33 C34 1.389(6) . ?
C33 C38 1.397(5) . ?
C33 P2 1.837(4) . ?
C34 C35 1.387(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.385(6) . ?
C39 C40 1.389(6) . ?
C39 P2 1.855(4) . ?
C40 C41 1.375(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.365(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.384(6) . ?
C45 C50 1.395(6) . ?
C45 P2 1.852(4) . ?
C46 C47 1.395(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.370(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.371(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
N1 B1 1.579(5) . ?
N2 B1 1.559(6) . ?
B1 H1A 1.18(3) . ?
B1 H1B 1.31(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
P2 Os1 P1 97.83(4) . . ?
P2 Os1 S4 170.54(4) . . ?
P1 Os1 S4 86.10(4) . . ?
P2 Os1 S2 90.33(4) . . ?
P1 Os1 S2 171.07(4) . . ?
S4 Os1 S2 85.29(4) . . ?
P2 Os1 H1B 94.4(15) . . ?
P1 Os1 H1B 86.4(15) . . ?
S4 Os1 H1B 94.5(14) . . ?
S2 Os1 H1B 96.7(15) . . ?
C6 C1 C2 118.2(5) . . ?
C6 C1 P1 118.9(4) . . ?
C2 C1 P1 122.8(4) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 121.5(8) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 117.4(4) . . ?
C12 C7 P1 120.5(3) . . ?
C8 C7 P1 121.4(3) . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 116.9(4) . . ?
C14 C13 P1 122.7(3) . . ?
C18 C13 P1 120.3(3) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
N1 C19 S4 128.0(3) . . ?
N1 C19 S3 113.2(3) . . ?
S4 C19 S3 118.8(2) . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 N1 128.1(4) . . ?
C25 C20 N1 113.6(4) . . ?
C20 C21 C22 119.0(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C20 121.4(5) . . ?
C24 C25 S3 128.5(4) . . ?
C20 C25 S3 110.0(3) . . ?
N2 C26 S2 125.3(3) . . ?
N2 C26 S1 112.5(3) . . ?
S2 C26 S1 122.0(3) . . ?
C32 C27 C28 121.1(5) . . ?
C32 C27 S1 110.7(3) . . ?
C28 C27 S1 128.2(5) . . ?
C29 C28 C27 117.8(6) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 121.0(6) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 118.8(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C27 119.8(4) . . ?
C31 C32 N2 127.4(4) . . ?
C27 C32 N2 112.7(4) . . ?
C34 C33 C38 117.9(4) . . ?
C34 C33 P2 119.5(3) . . ?
C38 C33 P2 122.6(3) . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C33 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C44 C39 C40 117.5(4) . . ?
C44 C39 P2 122.8(3) . . ?
C40 C39 P2 119.7(3) . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 121.3(5) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C50 117.7(4) . . ?
C46 C45 P2 118.5(3) . . ?
C50 C45 P2 123.8(3) . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 118.9(5) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C19 N1 C20 112.1(3) . . ?
C19 N1 B1 127.1(3) . . ?
C20 N1 B1 120.6(3) . . ?
C26 N2 C32 112.9(4) . . ?
C26 N2 B1 121.2(3) . . ?
C32 N2 B1 124.5(4) . . ?
C7 P1 C1 99.5(2) . . ?
C7 P1 C13 98.95(19) . . ?
C1 P1 C13 101.6(2) . . ?
C7 P1 Os1 119.44(14) . . ?
C1 P1 Os1 121.78(14) . . ?
C13 P1 Os1 111.92(14) . . ?
C33 P2 C45 104.13(19) . . ?
C33 P2 C39 98.18(18) . . ?
C45 P2 C39 99.69(19) . . ?
C33 P2 Os1 119.94(13) . . ?
C45 P2 Os1 115.43(14) . . ?
C39 P2 Os1 116.27(13) . . ?
C26 S1 C27 90.7(2) . . ?
C26 S2 Os1 105.22(15) . . ?
C25 S3 C19 91.1(2) . . ?
C19 S4 Os1 104.27(14) . . ?
N2 B1 N1 111.2(3) . . ?
N2 B1 H1A 108.3(16) . . ?
N1 B1 H1A 107.1(16) . . ?
N2 B1 H1B 113.6(19) . . ?
N1 B1 H1B 114.2(19) . . ?
H1A B1 H1B 102(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
C6 C1 C2 C3 1.8(8) . . . . ?
P1 C1 C2 C3 -174.2(4) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C2 C1 C6 C5 -2.1(7) . . . . ?
P1 C1 C6 C5 174.1(4) . . . . ?
C4 C5 C6 C1 1.5(9) . . . . ?
C12 C7 C8 C9 -1.8(7) . . . . ?
P1 C7 C8 C9 168.7(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C7 -1.0(7) . . . . ?
C8 C7 C12 C11 2.3(7) . . . . ?
P1 C7 C12 C11 -168.3(4) . . . . ?
C18 C13 C14 C15 -2.3(7) . . . . ?
P1 C13 C14 C15 -178.8(4) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C18 -0.4(10) . . . . ?
C16 C17 C18 C13 -1.3(9) . . . . ?
C14 C13 C18 C17 2.5(8) . . . . ?
P1 C13 C18 C17 179.1(4) . . . . ?
C25 C20 C21 C22 -0.3(7) . . . . ?
N1 C20 C21 C22 179.2(4) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C23 C24 C25 C20 0.4(8) . . . . ?
C23 C24 C25 S3 -178.4(4) . . . . ?
C21 C20 C25 C24 0.4(7) . . . . ?
N1 C20 C25 C24 -179.1(4) . . . . ?
C21 C20 C25 S3 179.4(3) . . . . ?
N1 C20 C25 S3 -0.1(5) . . . . ?
C32 C27 C28 C29 2.3(8) . . . . ?
S1 C27 C28 C29 -175.3(4) . . . . ?
C27 C28 C29 C30 0.8(9) . . . . ?
C28 C29 C30 C31 -1.9(9) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C30 C31 C32 C27 3.3(7) . . . . ?
C30 C31 C32 N2 -179.8(4) . . . . ?
C28 C27 C32 C31 -4.4(7) . . . . ?
S1 C27 C32 C31 173.6(4) . . . . ?
C28 C27 C32 N2 178.3(4) . . . . ?
S1 C27 C32 N2 -3.8(5) . . . . ?
C38 C33 C34 C35 -3.5(6) . . . . ?
P2 C33 C34 C35 177.2(3) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C34 C35 C36 C37 1.3(7) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C33 -1.5(7) . . . . ?
C34 C33 C38 C37 3.8(6) . . . . ?
P2 C33 C38 C37 -177.1(3) . . . . ?
C44 C39 C40 C41 1.0(6) . . . . ?
P2 C39 C40 C41 -177.7(3) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C43 1.4(8) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C40 C39 C44 C43 -0.1(7) . . . . ?
P2 C39 C44 C43 178.6(4) . . . . ?
C42 C43 C44 C39 -0.1(8) . . . . ?
C50 C45 C46 C47 -0.7(7) . . . . ?
P2 C45 C46 C47 178.6(4) . . . . ?
C45 C46 C47 C48 1.6(8) . . . . ?
C46 C47 C48 C49 -1.5(8) . . . . ?
C47 C48 C49 C50 0.5(8) . . . . ?
C48 C49 C50 C45 0.4(8) . . . . ?
C46 C45 C50 C49 -0.3(7) . . . . ?
P2 C45 C50 C49 -179.5(4) . . . . ?
S4 C19 N1 C20 -177.8(3) . . . . ?
S3 C19 N1 C20 1.3(4) . . . . ?
S4 C19 N1 B1 -1.4(6) . . . . ?
S3 C19 N1 B1 177.8(3) . . . . ?
C21 C20 N1 C19 179.7(4) . . . . ?
C25 C20 N1 C19 -0.8(5) . . . . ?
C21 C20 N1 B1 3.0(6) . . . . ?
C25 C20 N1 B1 -177.5(4) . . . . ?
S2 C26 N2 C32 168.5(3) . . . . ?
S1 C26 N2 C32 -7.1(4) . . . . ?
S2 C26 N2 B1 -23.9(5) . . . . ?
S1 C26 N2 B1 160.5(3) . . . . ?
C31 C32 N2 C26 -170.1(4) . . . . ?
C27 C32 N2 C26 7.1(5) . . . . ?
C31 C32 N2 B1 22.9(6) . . . . ?
C27 C32 N2 B1 -160.0(4) . . . . ?
C12 C7 P1 C1 -157.4(4) . . . . ?
C8 C7 P1 C1 32.4(4) . . . . ?
C12 C7 P1 C13 99.1(4) . . . . ?
C8 C7 P1 C13 -71.1(4) . . . . ?
C12 C7 P1 Os1 -22.4(4) . . . . ?
C8 C7 P1 Os1 167.4(3) . . . . ?
C6 C1 P1 C7 54.6(4) . . . . ?
C2 C1 P1 C7 -129.4(4) . . . . ?
C6 C1 P1 C13 155.8(4) . . . . ?
C2 C1 P1 C13 -28.2(4) . . . . ?
C6 C1 P1 Os1 -79.0(4) . . . . ?
C2 C1 P1 Os1 97.0(4) . . . . ?
C14 C13 P1 C7 -5.6(4) . . . . ?
C18 C13 P1 C7 178.0(4) . . . . ?
C14 C13 P1 C1 -107.3(4) . . . . ?
C18 C13 P1 C1 76.3(4) . . . . ?
C14 C13 P1 Os1 121.2(4) . . . . ?
C18 C13 P1 Os1 -55.2(4) . . . . ?
C34 C33 P2 C45 -121.2(4) . . . . ?
C38 C33 P2 C45 59.6(4) . . . . ?
C34 C33 P2 C39 136.6(4) . . . . ?
C38 C33 P2 C39 -42.6(4) . . . . ?
C34 C33 P2 Os1 9.8(4) . . . . ?
C38 C33 P2 Os1 -169.4(3) . . . . ?
C46 C45 P2 C33 172.9(3) . . . . ?
C50 C45 P2 C33 -7.9(4) . . . . ?
C46 C45 P2 C39 -86.1(4) . . . . ?
C50 C45 P2 C39 93.1(4) . . . . ?
C46 C45 P2 Os1 39.2(4) . . . . ?
C50 C45 P2 Os1 -141.5(3) . . . . ?
C44 C39 P2 C33 132.9(4) . . . . ?
C40 C39 P2 C33 -48.4(4) . . . . ?
C44 C39 P2 C45 27.0(4) . . . . ?
C40 C39 P2 C45 -154.4(3) . . . . ?
C44 C39 P2 Os1 -97.8(4) . . . . ?
C40 C39 P2 Os1 80.9(3) . . . . ?
N2 C26 S1 C27 4.1(3) . . . . ?
S2 C26 S1 C27 -171.7(3) . . . . ?
C32 C27 S1 C26 -0.1(4) . . . . ?
C28 C27 S1 C26 177.7(5) . . . . ?
N2 C26 S2 Os1 -7.2(4) . . . . ?
S1 C26 S2 Os1 168.0(2) . . . . ?
C24 C25 S3 C19 179.6(5) . . . . ?
C20 C25 S3 C19 0.7(3) . . . . ?
N1 C19 S3 C25 -1.2(3) . . . . ?
S4 C19 S3 C25 178.1(3) . . . . ?
N1 C19 S4 Os1 -0.7(4) . . . . ?
S3 C19 S4 Os1 -179.8(2) . . . . ?
C26 N2 B1 N1 -67.0(5) . . . . ?
C32 N2 B1 N1 99.1(4) . . . . ?
C19 N1 B1 N2 105.7(4) . . . . ?
C20 N1 B1 N2 -78.1(4) . . . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.128

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2353035'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM'
;SAIF, IIT Madras
India
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   9.516(3)
_cell_length_b                   19.737(7)
_cell_length_c                   19.416(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.665(9)
_cell_angle_gamma                90
_cell_volume                     3639(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9467
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.08
_exptl_crystal_description       block
_exptl_crystal_colour            red


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    3.745
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7453
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99885
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6387
_reflns_number_gt                5144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+10.9084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6387
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.101



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2353032'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM' 'SAIF, IIT Madras'
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 B N2 O Os P S2'
_chemical_formula_sum            'C28 H25 B N2 O Os P S2'
_chemical_formula_weight         701.60

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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7769(3)
_cell_length_b                   11.7895(4)
_cell_length_c                   13.7966(6)
_cell_angle_alpha                69.327(2)
_cell_angle_beta                 85.219(2)
_cell_angle_gamma                68.0700(10)
_cell_volume                     1378.05(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9036
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      29.50

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    4.860
_shelx_estimated_absorpt_T_min   0.323
_shelx_estimated_absorpt_T_max   0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66657
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5124
_reflns_number_gt                4672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+2.1764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5124
_refine_ls_number_parameters     336
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0372
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.67075(2) 0.25350(2) 0.69150(2) 0.03365(5) Uani 1 1 d . . . . .
C1 C 0.6087(3) 0.5244(3) 0.7713(3) 0.0356(7) Uani 1 1 d . . . . .
C2 C 0.6710(4) 0.5656(4) 0.8332(3) 0.0448(8) Uani 1 1 d . . . . .
H2 H 0.717532 0.506943 0.897206 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6644(5) 0.6931(4) 0.8005(3) 0.0559(10) Uani 1 1 d . . . . .
H3 H 0.706332 0.719053 0.842958 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5968(5) 0.7815(4) 0.7066(3) 0.0569(10) Uani 1 1 d . . . . .
H4 H 0.592696 0.866884 0.685441 0.068 Uiso 1 1 calc R U . . .
C5 C 0.5355(4) 0.7431(4) 0.6440(3) 0.0562(10) Uani 1 1 d . . . . .
H5 H 0.490469 0.802406 0.579863 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5403(4) 0.6157(3) 0.6761(3) 0.0454(8) Uani 1 1 d . . . . .
H6 H 0.497190 0.591111 0.633276 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7261(4) 0.2744(3) 0.9332(3) 0.0366(7) Uani 1 1 d . . . . .
C8 C 0.6716(4) 0.2774(4) 1.0286(3) 0.0484(9) Uani 1 1 d . . . . .
H8 H 0.572370 0.324615 1.032710 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7640(5) 0.2104(4) 1.1180(3) 0.0581(10) Uani 1 1 d . . . . .
H9 H 0.725553 0.211913 1.181662 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9107(5) 0.1424(4) 1.1134(3) 0.0570(10) Uani 1 1 d . . . . .
H10 H 0.971969 0.097864 1.173644 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9664(4) 0.1403(4) 1.0200(3) 0.0571(10) Uani 1 1 d . . . . .
H11 H 1.066456 0.094980 1.016560 0.069 Uiso 1 1 calc R U . . .
C12 C 0.8754(4) 0.2052(4) 0.9299(3) 0.0472(9) Uani 1 1 d . . . . .
H12 H 0.914963 0.202201 0.866758 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4242(3) 0.3780(3) 0.8605(3) 0.0367(7) Uani 1 1 d . . . . .
C14 C 0.3974(4) 0.2669(3) 0.9220(3) 0.0447(8) Uani 1 1 d . . . . .
H14 H 0.474214 0.185972 0.940962 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2580(4) 0.2760(4) 0.9549(3) 0.0540(10) Uani 1 1 d . . . . .
H15 H 0.241340 0.200756 0.994885 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1434(4) 0.3947(4) 0.9294(3) 0.0580(10) Uani 1 1 d . . . . .
H16 H 0.049488 0.400150 0.951651 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1690(4) 0.5041(4) 0.8711(4) 0.0634(11) Uani 1 1 d . . . . .
H17 H 0.092416 0.585101 0.855159 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3082(4) 0.4965(4) 0.8352(3) 0.0517(9) Uani 1 1 d . . . . .
H18 H 0.323131 0.572010 0.793661 0.062 Uiso 1 1 calc R U . . .
C19 C 0.8467(4) 0.2053(3) 0.4946(3) 0.0459(8) Uani 1 1 d . . . . .
C20 C 0.9179(5) 0.1608(4) 0.4140(3) 0.0620(11) Uani 1 1 d . . . . .
H20 H 0.901662 0.093766 0.402095 0.074 Uiso 1 1 calc R U . . .
C21 C 1.0094(5) 0.2155(5) 0.3543(3) 0.0709(13) Uani 1 1 d . . . . .
H21 H 1.059406 0.183590 0.303418 0.085 Uiso 1 1 calc R U . . .
C22 C 1.0289(5) 0.3196(5) 0.3689(3) 0.0707(13) Uani 1 1 d . . . . .
H22 H 1.089288 0.359443 0.326706 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9592(4) 0.3618(4) 0.4450(3) 0.0544(10) Uani 1 1 d . . . . .
H23 H 0.972397 0.431364 0.454535 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3329(4) 0.2941(4) 0.6548(3) 0.0544(10) Uani 1 1 d . . . . .
H24 H 0.313846 0.376550 0.605151 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2221(5) 0.2459(5) 0.6792(4) 0.0775(14) Uani 1 1 d . . . . .
H25 H 0.128574 0.295138 0.646400 0.093 Uiso 1 1 calc R U . . .
C26 C 0.2504(5) 0.1235(5) 0.7528(4) 0.0750(14) Uani 1 1 d . . . . .
H26 H 0.175702 0.090092 0.769939 0.090 Uiso 1 1 calc R U . . .
C27 C 0.3882(5) 0.0513(4) 0.8007(4) 0.0596(11) Uani 1 1 d . . . . .
H27 H 0.408673 -0.031593 0.850002 0.072 Uiso 1 1 calc R U . . .
C28 C 0.4967(4) 0.1044(3) 0.7739(3) 0.0438(8) Uani 1 1 d . . . . .
P1 P 0.60956(8) 0.35790(8) 0.81100(6) 0.03106(17) Uani 1 1 d . . . . .
S1 S 0.73919(11) 0.13512(9) 0.57650(8) 0.0483(2) Uani 1 1 d . . . . .
S2 S 0.67763(10) 0.04127(8) 0.82402(8) 0.0482(2) Uani 1 1 d . . . . .
B1 B 0.7969(4) 0.3511(4) 0.5988(3) 0.0387(8) Uani 1 1 d D . . . .
O1 O 0.8344(3) 0.4529(3) 0.5966(2) 0.0529(7) Uani 1 1 d . . . . .
N1 N 0.8692(3) 0.3057(3) 0.5089(2) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.4682(3) 0.2247(3) 0.7012(2) 0.0396(6) Uani 1 1 d . . . . .
H2B H 0.645(2) 0.376(3) 0.605(3) 0.048 Uiso 1 1 d D U . . .
H1O H 0.793(5) 0.484(4) 0.638(3) 0.061(14) Uiso 1 1 d . . . . .
H2A H 0.831(4) 0.237(4) 0.704(3) 0.063(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 B1 2.059(4) . ?
Os1 N2 2.117(3) . ?
Os1 P1 2.3041(8) . ?
Os1 S1 2.3669(9) . ?
Os1 S2 2.5045(9) . ?
Os1 H2B 1.46(3) . ?
Os1 H2A 1.53(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.393(5) . ?
C1 P1 1.839(3) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(5) . ?
C7 C12 1.387(5) . ?
C7 P1 1.849(3) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.377(5) . ?
C13 C14 1.392(5) . ?
C13 P1 1.842(3) . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N1 1.362(4) . ?
C19 C20 1.417(5) . ?
C19 S1 1.691(4) . ?
C20 C21 1.352(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.345(6) . ?
C22 H22 0.9300 . ?
C23 N1 1.372(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.339(4) . ?
C24 C25 1.369(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C28 N2 1.357(4) . ?
C28 S2 1.738(4) . ?
B1 O1 1.371(5) . ?
B1 N1 1.538(5) . ?
B1 H2B 1.402(18) . ?
B1 H2A 1.55(4) . ?
O1 H1O 0.79(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
B1 Os1 N2 145.20(13) . . ?
B1 Os1 P1 99.38(11) . . ?
N2 Os1 P1 93.14(8) . . ?
B1 Os1 S1 82.40(11) . . ?
N2 Os1 S1 86.81(8) . . ?
P1 Os1 S1 176.81(3) . . ?
B1 Os1 S2 144.63(11) . . ?
N2 Os1 S2 65.90(8) . . ?
P1 Os1 S2 92.58(3) . . ?
S1 Os1 S2 84.49(3) . . ?
B1 Os1 H2B 42.9(7) . . ?
N2 Os1 H2B 104.8(8) . . ?
P1 Os1 H2B 92.1(13) . . ?
S1 Os1 H2B 91.0(13) . . ?
S2 Os1 H2B 169.8(10) . . ?
B1 Os1 H2A 48.3(14) . . ?
N2 Os1 H2A 164.9(14) . . ?
P1 Os1 H2A 89.2(14) . . ?
S1 Os1 H2A 90.0(14) . . ?
S2 Os1 H2A 99.1(14) . . ?
H2B Os1 H2A 90.0(16) . . ?
C2 C1 C6 117.6(3) . . ?
C2 C1 P1 123.0(3) . . ?
C6 C1 P1 119.4(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 118.0(3) . . ?
C8 C7 P1 123.1(3) . . ?
C12 C7 P1 118.9(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.6(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 P1 123.4(3) . . ?
C14 C13 P1 118.4(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N1 C19 C20 119.0(4) . . ?
N1 C19 S1 118.6(3) . . ?
C20 C19 S1 122.4(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 N1 122.2(4) . . ?
C22 C23 H23 118.9 . . ?
N1 C23 H23 118.9 . . ?
N2 C24 C25 121.2(4) . . ?
N2 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 118.5(4) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N2 C28 C27 121.2(3) . . ?
N2 C28 S2 109.3(2) . . ?
C27 C28 S2 129.5(3) . . ?
C1 P1 C13 102.14(14) . . ?
C1 P1 C7 102.27(15) . . ?
C13 P1 C7 101.29(15) . . ?
C1 P1 Os1 118.25(11) . . ?
C13 P1 Os1 114.61(11) . . ?
C7 P1 Os1 115.89(11) . . ?
C19 S1 Os1 102.88(13) . . ?
C28 S2 Os1 80.00(12) . . ?
O1 B1 N1 108.3(3) . . ?
O1 B1 Os1 134.8(3) . . ?
N1 B1 Os1 117.0(2) . . ?
O1 B1 H2B 113.9(14) . . ?
N1 B1 H2B 115.6(14) . . ?
Os1 B1 H2B 45.0(14) . . ?
O1 B1 H2A 114.8(14) . . ?
N1 B1 H2A 112.3(14) . . ?
Os1 B1 H2A 47.6(14) . . ?
H2B B1 H2A 91(2) . . ?
B1 O1 H1O 112(3) . . ?
C19 N1 C23 119.5(3) . . ?
C19 N1 B1 119.2(3) . . ?
C23 N1 B1 121.3(3) . . ?
C24 N2 C28 119.7(3) . . ?
C24 N2 Os1 135.6(3) . . ?
C28 N2 Os1 104.7(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
C6 C1 C2 C3 0.1(5) . . . . ?
P1 C1 C2 C3 -178.5(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
P1 C1 C6 C5 179.1(3) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
P1 C7 C8 C9 178.6(3) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
P1 C7 C12 C11 -179.5(3) . . . . ?
C10 C11 C12 C7 0.6(6) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
P1 C13 C14 C15 -175.5(3) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
P1 C13 C18 C17 176.8(3) . . . . ?
C16 C17 C18 C13 -1.9(7) . . . . ?
N1 C19 C20 C21 1.6(6) . . . . ?
S1 C19 C20 C21 -176.2(3) . . . . ?
C19 C20 C21 C22 -2.8(7) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C21 C22 C23 N1 0.0(7) . . . . ?
N2 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
C26 C27 C28 N2 -0.7(6) . . . . ?
C26 C27 C28 S2 176.9(4) . . . . ?
C2 C1 P1 C13 98.0(3) . . . . ?
C6 C1 P1 C13 -80.6(3) . . . . ?
C2 C1 P1 C7 -6.6(3) . . . . ?
C6 C1 P1 C7 174.8(3) . . . . ?
C2 C1 P1 Os1 -135.2(2) . . . . ?
C6 C1 P1 Os1 46.2(3) . . . . ?
C18 C13 P1 C1 20.1(3) . . . . ?
C14 C13 P1 C1 -163.6(3) . . . . ?
C18 C13 P1 C7 125.5(3) . . . . ?
C14 C13 P1 C7 -58.3(3) . . . . ?
C18 C13 P1 Os1 -109.0(3) . . . . ?
C14 C13 P1 Os1 67.3(3) . . . . ?
C8 C7 P1 C1 84.9(3) . . . . ?
C12 C7 P1 C1 -95.1(3) . . . . ?
C8 C7 P1 C13 -20.4(3) . . . . ?
C12 C7 P1 C13 159.6(3) . . . . ?
C8 C7 P1 Os1 -145.0(3) . . . . ?
C12 C7 P1 Os1 35.0(3) . . . . ?
N1 C19 S1 Os1 -0.4(3) . . . . ?
C20 C19 S1 Os1 177.4(3) . . . . ?
N2 C28 S2 Os1 -2.1(2) . . . . ?
C27 C28 S2 Os1 -179.9(4) . . . . ?
C20 C19 N1 C23 0.4(5) . . . . ?
S1 C19 N1 C23 178.3(3) . . . . ?
C20 C19 N1 B1 -177.7(3) . . . . ?
S1 C19 N1 B1 0.2(4) . . . . ?
C22 C23 N1 C19 -1.2(6) . . . . ?
C22 C23 N1 B1 176.9(4) . . . . ?
O1 B1 N1 C19 -179.5(3) . . . . ?
Os1 B1 N1 C19 0.3(4) . . . . ?
O1 B1 N1 C23 2.4(4) . . . . ?
Os1 B1 N1 C23 -177.8(3) . . . . ?
C25 C24 N2 C28 -0.2(6) . . . . ?
C25 C24 N2 Os1 179.9(3) . . . . ?
C27 C28 N2 C24 0.6(5) . . . . ?
S2 C28 N2 C24 -177.5(3) . . . . ?
C27 C28 N2 Os1 -179.5(3) . . . . ?
S2 C28 N2 Os1 2.5(3) . . . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f3
_database_code_depnum_ccdc_archive 'CCDC 2353034'
loop_
_audit_author_name
_audit_author_address
'Dr Ramkumar V'
;Department of Chemistry, IIT Madras
India
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H29 B N3 Os P S6'
_chemical_formula_weight         963.99

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9773(4)
_cell_length_b                   23.2835(8)
_cell_length_c                   14.8343(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8767(15)
_cell_angle_gamma                90
_cell_volume                     3680.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4436
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.65

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.883
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26307
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6473
_reflns_number_gt                4788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+5.4067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6473
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.3410(7) 0.0982(3) 0.4305(5) 0.0282(17) Uani 1 1 d . . . . .
C1 C 0.3964(9) 0.2907(3) 0.2453(5) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.5113(11) 0.3167(4) 0.2509(6) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.5157 0.3560 0.2415 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6192(10) 0.2841(5) 0.2703(6) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.6962 0.3022 0.2758 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6158(8) 0.2235(4) 0.2823(5) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.6891 0.2018 0.2928 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4997(7) 0.1972(3) 0.2779(5) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.4947 0.1578 0.2861 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3920(8) 0.2309(3) 0.2610(5) 0.0402(19) Uani 1 1 d . . . . .
C7 C 0.1854(7) 0.2528(3) 0.2382(5) 0.0419(18) Uani 1 1 d . . . . .
C8 C 0.6178(7) 0.2002(3) 0.5259(5) 0.0348(17) Uani 1 1 d . . . . .
C9 C 0.7466(7) 0.2091(3) 0.5445(5) 0.0395(18) Uani 1 1 d . . . . .
H9 H 0.7820 0.2429 0.5725 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8175(7) 0.1684(3) 0.5215(6) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.9039 0.1738 0.5332 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7648(7) 0.1170(3) 0.4795(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.8170 0.0897 0.4626 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6371(6) 0.1061(3) 0.4626(5) 0.0364(17) Uani 1 1 d . . . . .
H12 H 0.6036 0.0714 0.4369 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5616(6) 0.1484(3) 0.4854(4) 0.0286(14) Uani 1 1 d . . . . .
C14 C 0.3830(6) 0.1999(3) 0.4850(4) 0.0320(16) Uani 1 1 d . . . . .
C15 C 0.3285(6) 0.0515(3) 0.5885(4) 0.0285(15) Uani 1 1 d . . . . .
C16 C 0.4563(6) 0.0450(3) 0.6241(5) 0.0349(16) Uani 1 1 d . . . . .
H16 H 0.5131 0.0584 0.5914 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4983(8) 0.0180(3) 0.7097(5) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.5840 0.0132 0.7343 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4140(8) -0.0018(3) 0.7586(5) 0.049(2) Uani 1 1 d . . . . .
H18 H 0.4433 -0.0205 0.8150 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2877(7) 0.0060(3) 0.7242(5) 0.0448(19) Uani 1 1 d . . . . .
H19 H 0.2311 -0.0064 0.7578 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2456(6) 0.0324(3) 0.6392(5) 0.0310(16) Uani 1 1 d . . . . .
C21 C 0.1421(6) 0.0767(3) 0.4900(4) 0.0295(15) Uani 1 1 d . . . . .
C22 C 0.2469(7) 0.0342(3) 0.0837(5) 0.0387(17) Uani 1 1 d . . . . .
H22 H 0.2284 0.0004 0.1110 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3217(7) 0.0317(3) 0.0208(5) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.3527 -0.0035 0.0067 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3504(7) 0.0808(3) -0.0209(5) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.4019 0.0796 -0.0623 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3010(8) 0.1321(3) 0.0003(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.3161 0.1656 -0.0294 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2299(7) 0.1344(3) 0.0647(5) 0.0437(19) Uani 1 1 d . . . . .
H26 H 0.2017 0.1698 0.0803 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1990(6) 0.0853(3) 0.1070(4) 0.0304(15) Uani 1 1 d . . . . .
C28 C -0.1536(7) 0.1188(3) 0.1598(5) 0.0448(19) Uani 1 1 d . . . . .
H28 H -0.1393 0.1177 0.2242 0.054 Uiso 1 1 calc R U . . .
C29 C -0.2733(8) 0.1292(3) 0.1068(6) 0.052(2) Uani 1 1 d . . . . .
H29 H -0.3393 0.1339 0.1355 0.063 Uiso 1 1 calc R U . . .
C30 C -0.2949(8) 0.1326(3) 0.0125(6) 0.052(2) Uani 1 1 d . . . . .
H30 H -0.3750 0.1411 -0.0227 0.062 Uiso 1 1 calc R U . . .
C31 C -0.2003(8) 0.1236(3) -0.0302(6) 0.057(2) Uani 1 1 d . . . . .
H31 H -0.2159 0.1255 -0.0946 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0792(8) 0.1117(3) 0.0226(5) 0.050(2) Uani 1 1 d . . . . .
H32 H -0.0148 0.1048 -0.0068 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0550(6) 0.1099(3) 0.1188(5) 0.0343(17) Uani 1 1 d . . . . .
C34 C 0.0786(6) 0.0148(3) 0.2158(4) 0.0296(15) Uani 1 1 d . . . . .
C35 C 0.1678(7) -0.0129(3) 0.2828(5) 0.0401(18) Uani 1 1 d . . . . .
H35 H 0.2318 0.0083 0.3208 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1640(7) -0.0720(3) 0.2948(5) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.2278 -0.0904 0.3377 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0662(8) -0.1027(3) 0.2434(5) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.0629 -0.1422 0.2518 0.053 Uiso 1 1 calc R U . . .
C38 C -0.0263(7) -0.0764(3) 0.1803(5) 0.0449(19) Uani 1 1 d . . . . .
H38 H -0.0951 -0.0973 0.1479 0.054 Uiso 1 1 calc R U . . .
C39 C -0.0182(7) -0.0169(3) 0.1638(5) 0.0404(18) Uani 1 1 d . . . . .
H39 H -0.0788 0.0007 0.1175 0.048 Uiso 1 1 calc R U . . .
N1 N 0.2704(6) 0.2117(2) 0.2567(4) 0.0364(14) Uani 1 1 d . . . . .
N2 N 0.4309(5) 0.1493(2) 0.4670(3) 0.0267(12) Uani 1 1 d . . . . .
N3 N 0.2693(5) 0.0778(2) 0.5046(3) 0.0252(12) Uani 1 1 d . . . . .
Os1 Os 0.17079(2) 0.14941(2) 0.31714(2) 0.02836(9) Uani 1 1 d . . . . .
P5 P 0.10056(16) 0.09162(7) 0.19137(12) 0.0291(4) Uani 1 1 d . . . . .
S1 S 0.2482(3) 0.32055(8) 0.22287(16) 0.0640(7) Uani 1 1 d . . . . .
S2 S 0.49967(18) 0.24839(7) 0.53591(13) 0.0403(5) Uani 1 1 d . . . . .
S3 S 0.09227(17) 0.04585(8) 0.58138(12) 0.0404(5) Uani 1 1 d . . . . .
S4 S 0.0402(2) 0.23205(8) 0.24717(15) 0.0514(5) Uani 1 1 d . . . . .
S5 S 0.22926(16) 0.21527(7) 0.45248(12) 0.0349(4) Uani 1 1 d . . . . .
S6 S 0.04160(16) 0.10230(7) 0.39587(12) 0.0351(4) Uani 1 1 d . . . . .
H1B H 0.413(5) 0.063(2) 0.422(4) 0.024(15) Uiso 1 1 d . . . . .
H2B H 0.290(5) 0.100(2) 0.341(4) 0.035(17) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
B1 N2 1.558(9) . ?
B1 N3 1.570(8) . ?
B1 Os1 2.497(8) . ?
B1 H1B 1.15(5) . ?
B1 H2B 1.31(6) . ?
C1 C2 1.382(12) . ?
C1 C6 1.416(9) . ?
C1 S1 1.726(9) . ?
C2 C3 1.377(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.425(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(10) . ?
C5 H5 0.9300 . ?
C6 N1 1.395(9) . ?
C7 N1 1.320(8) . ?
C7 S4 1.700(8) . ?
C7 S1 1.758(7) . ?
C8 C9 1.389(9) . ?
C8 C13 1.420(9) . ?
C8 S2 1.749(7) . ?
C9 C10 1.323(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.408(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9300 . ?
C13 N2 1.394(7) . ?
C14 N2 1.344(7) . ?
C14 S5 1.679(7) . ?
C14 S2 1.739(7) . ?
C15 C16 1.385(8) . ?
C15 C20 1.385(8) . ?
C15 N3 1.400(8) . ?
C16 C17 1.392(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(9) . ?
C19 H19 0.9300 . ?
C20 S3 1.724(7) . ?
C21 N3 1.361(8) . ?
C21 S6 1.669(7) . ?
C21 S3 1.734(6) . ?
C22 C27 1.379(8) . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(9) . ?
C26 H26 0.9300 . ?
C27 P5 1.844(6) . ?
C28 C33 1.379(9) . ?
C28 C29 1.382(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.356(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(9) . ?
C32 H32 0.9300 . ?
C33 P5 1.837(7) . ?
C34 C39 1.370(9) . ?
C34 C35 1.377(9) . ?
C34 P5 1.852(6) . ?
C35 C36 1.389(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.361(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.352(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N1 Os1 2.138(5) . ?
Os1 P5 2.2795(17) . ?
Os1 S6 2.3178(17) . ?
Os1 S4 2.4741(18) . ?
Os1 S5 2.4852(17) . ?
Os1 H2B 1.71(6) . ?

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
N2 B1 N3 111.7(5) . . ?
N2 B1 Os1 100.3(4) . . ?
N3 B1 Os1 101.3(4) . . ?
N2 B1 H1B 100(3) . . ?
N3 B1 H1B 109(3) . . ?
Os1 B1 H1B 133(3) . . ?
N2 B1 H2B 114(2) . . ?
N3 B1 H2B 124(3) . . ?
Os1 B1 H2B 40(2) . . ?
H1B B1 H2B 93(4) . . ?
C2 C1 C6 119.1(9) . . ?
C2 C1 S1 129.8(7) . . ?
C6 C1 S1 111.1(6) . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.6(9) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.5(9) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 N1 126.2(6) . . ?
C5 C6 C1 121.6(7) . . ?
N1 C6 C1 112.2(7) . . ?
N1 C7 S4 114.0(5) . . ?
N1 C7 S1 113.5(6) . . ?
S4 C7 S1 132.0(4) . . ?
C9 C8 C13 122.0(6) . . ?
C9 C8 S2 128.8(5) . . ?
C13 C8 S2 108.9(5) . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 121.2(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 121.8(7) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 117.7(6) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 N2 127.7(6) . . ?
C12 C13 C8 118.9(6) . . ?
N2 C13 C8 113.2(5) . . ?
N2 C14 S5 123.0(5) . . ?
N2 C14 S2 111.9(5) . . ?
S5 C14 S2 124.9(4) . . ?
C16 C15 C20 119.7(6) . . ?
C16 C15 N3 126.8(6) . . ?
C20 C15 N3 113.5(6) . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 S3 127.5(5) . . ?
C15 C20 S3 111.2(5) . . ?
N3 C21 S6 125.0(5) . . ?
N3 C21 S3 112.8(5) . . ?
S6 C21 S3 122.2(4) . . ?
C27 C22 C23 122.0(6) . . ?
C27 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 120.3(7) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.3(7) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 121.8(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 116.6(6) . . ?
C22 C27 P5 124.0(5) . . ?
C26 C27 P5 119.3(5) . . ?
C33 C28 C29 121.0(7) . . ?
C33 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.0(8) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C28 C33 C32 118.2(7) . . ?
C28 C33 P5 119.6(5) . . ?
C32 C33 P5 122.1(5) . . ?
C39 C34 C35 118.4(6) . . ?
C39 C34 P5 122.0(5) . . ?
C35 C34 P5 119.3(5) . . ?
C34 C35 C36 121.2(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.5(7) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 120.7(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.7(7) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 120.2(7) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C7 N1 C6 113.4(6) . . ?
C7 N1 Os1 99.9(5) . . ?
C6 N1 Os1 141.1(5) . . ?
C14 N2 C13 114.0(5) . . ?
C14 N2 B1 119.6(5) . . ?
C13 N2 B1 126.4(5) . . ?
C21 N3 C15 111.8(5) . . ?
C21 N3 B1 124.2(5) . . ?
C15 N3 B1 123.4(5) . . ?
N1 Os1 P5 99.41(15) . . ?
N1 Os1 S6 165.56(15) . . ?
P5 Os1 S6 90.31(6) . . ?
N1 Os1 S4 66.41(16) . . ?
P5 Os1 S4 93.87(6) . . ?
S6 Os1 S4 102.51(7) . . ?
N1 Os1 S5 82.04(15) . . ?
P5 Os1 S5 175.27(6) . . ?
S6 Os1 S5 87.46(6) . . ?
S4 Os1 S5 82.55(6) . . ?
N1 Os1 B1 103.4(2) . . ?
P5 Os1 B1 108.71(17) . . ?
S6 Os1 B1 83.34(17) . . ?
S4 Os1 B1 156.75(18) . . ?
S5 Os1 B1 75.18(17) . . ?
N1 Os1 H2B 95.6(18) . . ?
P5 Os1 H2B 82.3(19) . . ?
S6 Os1 H2B 96.3(18) . . ?
S4 Os1 H2B 160.8(18) . . ?
S5 Os1 H2B 102.1(19) . . ?
B1 Os1 H2B 29.5(19) . . ?
C33 P5 C27 103.5(3) . . ?
C33 P5 C34 101.1(3) . . ?
C27 P5 C34 100.4(3) . . ?
C33 P5 Os1 115.3(2) . . ?
C27 P5 Os1 117.6(2) . . ?
C34 P5 Os1 116.4(2) . . ?
C1 S1 C7 89.7(4) . . ?
C14 S2 C8 91.7(3) . . ?
C20 S3 C21 90.6(3) . . ?
C7 S4 Os1 78.2(2) . . ?
C14 S5 Os1 98.5(2) . . ?
C21 S6 Os1 103.3(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
C6 C1 C2 C3 0.9(12) . . . . ?
S1 C1 C2 C3 179.6(7) . . . . ?
C1 C2 C3 C4 1.9(14) . . . . ?
C2 C3 C4 C5 -2.7(13) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C4 C5 C6 N1 -178.4(6) . . . . ?
C4 C5 C6 C1 2.0(11) . . . . ?
C2 C1 C6 C5 -2.9(11) . . . . ?
S1 C1 C6 C5 178.2(6) . . . . ?
C2 C1 C6 N1 177.5(7) . . . . ?
S1 C1 C6 N1 -1.5(8) . . . . ?
C13 C8 C9 C10 1.6(11) . . . . ?
S2 C8 C9 C10 -172.1(6) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C9 C10 C11 C12 -1.7(12) . . . . ?
C10 C11 C12 C13 2.3(11) . . . . ?
C11 C12 C13 N2 173.5(6) . . . . ?
C11 C12 C13 C8 -1.0(10) . . . . ?
C9 C8 C13 C12 -1.0(10) . . . . ?
S2 C8 C13 C12 173.8(5) . . . . ?
C9 C8 C13 N2 -176.2(6) . . . . ?
S2 C8 C13 N2 -1.4(7) . . . . ?
C20 C15 C16 C17 1.4(9) . . . . ?
N3 C15 C16 C17 179.4(6) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C17 C18 C19 C20 1.8(11) . . . . ?
C18 C19 C20 C15 -0.6(11) . . . . ?
C18 C19 C20 S3 179.0(6) . . . . ?
C16 C15 C20 C19 -1.0(10) . . . . ?
N3 C15 C20 C19 -179.3(6) . . . . ?
C16 C15 C20 S3 179.4(5) . . . . ?
N3 C15 C20 S3 1.1(7) . . . . ?
C27 C22 C23 C24 -0.1(11) . . . . ?
C22 C23 C24 C25 -1.2(12) . . . . ?
C23 C24 C25 C26 3.0(12) . . . . ?
C24 C25 C26 C27 -3.6(12) . . . . ?
C23 C22 C27 C26 -0.3(10) . . . . ?
C23 C22 C27 P5 -179.2(5) . . . . ?
C25 C26 C27 C22 2.2(11) . . . . ?
C25 C26 C27 P5 -178.9(6) . . . . ?
C33 C28 C29 C30 -2.0(11) . . . . ?
C28 C29 C30 C31 2.5(12) . . . . ?
C29 C30 C31 C32 -0.9(12) . . . . ?
C30 C31 C32 C33 -1.2(12) . . . . ?
C29 C28 C33 C32 -0.2(11) . . . . ?
C29 C28 C33 P5 -176.0(5) . . . . ?
C31 C32 C33 C28 1.7(11) . . . . ?
C31 C32 C33 P5 177.5(6) . . . . ?
C39 C34 C35 C36 3.2(10) . . . . ?
P5 C34 C35 C36 -171.3(5) . . . . ?
C34 C35 C36 C37 -4.1(11) . . . . ?
C35 C36 C37 C38 0.7(11) . . . . ?
C36 C37 C38 C39 3.4(11) . . . . ?
C35 C34 C39 C38 1.0(10) . . . . ?
P5 C34 C39 C38 175.3(5) . . . . ?
C37 C38 C39 C34 -4.4(10) . . . . ?
S4 C7 N1 C6 -172.1(5) . . . . ?
S1 C7 N1 C6 0.6(8) . . . . ?
S4 C7 N1 Os1 -12.5(6) . . . . ?
S1 C7 N1 Os1 160.2(3) . . . . ?
C5 C6 N1 C7 -179.0(7) . . . . ?
C1 C6 N1 C7 0.6(8) . . . . ?
C5 C6 N1 Os1 34.1(11) . . . . ?
C1 C6 N1 Os1 -146.2(6) . . . . ?
S5 C14 N2 C13 169.6(5) . . . . ?
S2 C14 N2 C13 -5.1(7) . . . . ?
S5 C14 N2 B1 -11.4(8) . . . . ?
S2 C14 N2 B1 173.9(4) . . . . ?
C12 C13 N2 C14 -170.4(6) . . . . ?
C8 C13 N2 C14 4.3(8) . . . . ?
C12 C13 N2 B1 10.6(10) . . . . ?
C8 C13 N2 B1 -174.7(6) . . . . ?
N3 B1 N2 C14 -64.9(7) . . . . ?
Os1 B1 N2 C14 41.7(6) . . . . ?
N3 B1 N2 C13 114.1(6) . . . . ?
Os1 B1 N2 C13 -139.4(5) . . . . ?
S6 C21 N3 C15 -178.1(4) . . . . ?
S3 C21 N3 C15 2.5(6) . . . . ?
S6 C21 N3 B1 -6.2(8) . . . . ?
S3 C21 N3 B1 174.4(4) . . . . ?
C16 C15 N3 C21 179.5(6) . . . . ?
C20 C15 N3 C21 -2.3(7) . . . . ?
C16 C15 N3 B1 7.6(9) . . . . ?
C20 C15 N3 B1 -174.3(5) . . . . ?
N2 B1 N3 C21 121.6(6) . . . . ?
Os1 B1 N3 C21 15.7(6) . . . . ?
N2 B1 N3 C15 -67.4(7) . . . . ?
Os1 B1 N3 C15 -173.3(4) . . . . ?
C28 C33 P5 C27 -179.2(5) . . . . ?
C32 C33 P5 C27 5.1(7) . . . . ?
C28 C33 P5 C34 77.1(6) . . . . ?
C32 C33 P5 C34 -98.6(6) . . . . ?
C28 C33 P5 Os1 -49.3(6) . . . . ?
C32 C33 P5 Os1 135.0(5) . . . . ?
C22 C27 P5 C33 -110.3(6) . . . . ?
C26 C27 P5 C33 70.9(6) . . . . ?
C22 C27 P5 C34 -6.1(6) . . . . ?
C26 C27 P5 C34 175.1(6) . . . . ?
C22 C27 P5 Os1 121.2(5) . . . . ?
C26 C27 P5 Os1 -57.6(6) . . . . ?
C39 C34 P5 C33 17.5(6) . . . . ?
C35 C34 P5 C33 -168.3(5) . . . . ?
C39 C34 P5 C27 -88.7(6) . . . . ?
C35 C34 P5 C27 85.5(5) . . . . ?
C39 C34 P5 Os1 143.2(5) . . . . ?
C35 C34 P5 Os1 -42.6(6) . . . . ?
C2 C1 S1 C7 -177.4(8) . . . . ?
C6 C1 S1 C7 1.5(6) . . . . ?
N1 C7 S1 C1 -1.2(6) . . . . ?
S4 C7 S1 C1 169.8(6) . . . . ?
N2 C14 S2 C8 3.6(5) . . . . ?
S5 C14 S2 C8 -171.0(5) . . . . ?
C9 C8 S2 C14 173.2(7) . . . . ?
C13 C8 S2 C14 -1.2(5) . . . . ?
C19 C20 S3 C21 -179.3(6) . . . . ?
C15 C20 S3 C21 0.2(5) . . . . ?
N3 C21 S3 C20 -1.6(5) . . . . ?
S6 C21 S3 C20 179.0(4) . . . . ?
N1 C7 S4 Os1 10.9(5) . . . . ?
S1 C7 S4 Os1 -160.1(6) . . . . ?
N2 C14 S5 Os1 -26.1(5) . . . . ?
S2 C14 S5 Os1 147.9(4) . . . . ?
N3 C21 S6 Os1 -8.4(6) . . . . ?
S3 C21 S6 Os1 170.9(3) . . . . ?

_refine_diff_density_max         0.758
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.125

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2353033'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM'
;SAIF, IIT Madras
India
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   36.1185(15)
_cell_length_b                   10.1790(4)
_cell_length_c                   28.0264(12)
_cell_angle_alpha                90
_cell_angle_beta                 127.7800(10)
_cell_angle_gamma                90
_cell_volume                     8143.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.85
_exptl_crystal_description       block
_exptl_crystal_colour            black


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             4144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.645
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_T_max  0.6027
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93369
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8348
_reflns_number_gt                7011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+47.3260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8348
_refine_ls_number_parameters     493
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.954
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.127

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These are outliers or affected by the beamstop
;
# end Validation Reply Form


