# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_FaneeshaB3
_database_code_depnum_ccdc_archive 'CCDC 2466499'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_audit_creation_date             2025-09-16
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2025.09.10 svn.r853ed1b7 for OlexSys, GUI svn.r7233)
;
_chemical_formula_moiety         'C28 H28 B3 N2 Os P Se2, 0.5[CH2Cl2]'
_chemical_formula_sum            'C28.5 H29 B3 Cl1 N2 Os1 P1 Se2'
_chemical_formula_weight         846.604
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00156 0.00068 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Os -1.13069 7.63145 28.18940 16.15500 14.93050 5.67589 1.62903 8.97948 0.38266
48.16470 11.00050 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Se -0.09313 2.23705 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.1170(3)
_cell_length_b                   15.9224(5)
_cell_length_c                   17.8651(5)
_cell_angle_alpha                78.036(1)
_cell_angle_beta                 81.905(1)
_cell_angle_gamma                84.906(1)
_cell_volume                     3056.97(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    6.713
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       Block
_exptl_crystal_F_000             1618.874
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37653
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8972
_reflns_number_total             10760
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'Bruker APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_refine_diff_density_max         1.3344
_refine_diff_density_min         -1.6516
_refine_diff_density_rms         0.1602
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             12.9121
_refine_ls_goodness_of_fit_ref   1.0285
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.0284
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0712
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 B2-H2c
 1.08 with sigma of 0.02
 B1-H2c
 1.45 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1a), C2(H2), C3(H3a), C4(H4a), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
  C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
;
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_refinement_flags_posn
H5a H 0.526(4) 0.402(3) 0.710(3) 0.037(13) Uiso 1.000000 .
H2a H 0.251(5) 0.954(4) 0.571(3) 0.060(17) Uiso 1.000000 .
B1 B 0.1386(5) 0.9232(4) 0.7019(4) 0.0413(15) Uani 1.000000 D
B2 B 0.2595(5) 0.9122(4) 0.6192(4) 0.0338(13) Uani 1.000000 D
B3 B 0.1454(5) 0.9274(4) 0.5457(3) 0.0341(13) Uani 1.000000 .
B4 B 0.3848(5) 0.2945(4) 0.6921(3) 0.0367(14) Uani 1.000000 .
B5 B 0.5168(5) 0.3395(4) 0.7223(3) 0.0286(12) Uani 1.000000 .
B6 B 0.4132(5) 0.4245(4) 0.7620(3) 0.0362(14) Uani 1.000000 .
C1 C 0.2033(6) 0.9568(4) 0.8218(4) 0.0651(18) Uani 1.000000 .
H1a H 0.1835(6) 1.0141(4) 0.8009(4) 0.078(2) Uiso 1.000000 R
C2 C 0.2487(7) 0.9380(5) 0.8904(4) 0.085(2) Uani 1.000000 .
H2 H 0.2595(7) 0.9813(5) 0.9161(4) 0.103(3) Uiso 1.000000 R
C3 C 0.2784(7) 0.8529(6) 0.9210(4) 0.086(2) Uani 1.000000 .
H3a H 0.3100(7) 0.8384(6) 0.9678(4) 0.103(3) Uiso 1.000000 R
C4 C 0.2615(6) 0.7902(5) 0.8826(3) 0.0669(18) Uani 1.000000 .
H4a H 0.2810(6) 0.7329(5) 0.9034(3) 0.080(2) Uiso 1.000000 R
C5 C 0.2149(5) 0.8119(4) 0.8116(3) 0.0435(13) Uani 1.000000 .
C6 C 0.2297(4) 0.8194(3) 0.4617(3) 0.0365(12) Uani 1.000000 .
C7 C 0.2648(4) 0.7986(4) 0.3891(3) 0.0469(14) Uani 1.000000 .
H7 H 0.2974(4) 0.7435(4) 0.3857(3) 0.0563(17) Uiso 1.000000 R
C8 C 0.2520(5) 0.8576(4) 0.3240(3) 0.0528(15) Uani 1.000000 .
H8 H 0.2755(5) 0.8431(4) 0.2760(3) 0.0633(18) Uiso 1.000000 R
C9 C 0.2036(5) 0.9398(4) 0.3290(3) 0.0547(16) Uani 1.000000 .
H9 H 0.1924(5) 0.9806(4) 0.2847(3) 0.0657(19) Uiso 1.000000 R
C10 C 0.1726(4) 0.9597(4) 0.4001(3) 0.0471(14) Uani 1.000000 .
H10 H 0.1420(4) 1.0152(4) 0.4036(3) 0.0565(17) Uiso 1.000000 R
C11 C -0.2055(4) 0.7717(3) 0.6727(3) 0.0311(11) Uani 1.000000 .
C12 C -0.2250(5) 0.8046(3) 0.7395(3) 0.0473(14) Uani 1.000000 .
H12 H -0.1601(5) 0.8089(3) 0.7659(3) 0.0568(17) Uiso 1.000000 R
C13 C -0.3433(6) 0.8315(4) 0.7672(4) 0.0602(17) Uani 1.000000 .
H13 H -0.3567(6) 0.8540(4) 0.8119(4) 0.072(2) Uiso 1.000000 R
C14 C -0.4387(5) 0.8250(4) 0.7291(4) 0.065(2) Uani 1.000000 .
H14 H -0.5165(5) 0.8442(4) 0.7475(4) 0.078(2) Uiso 1.000000 R
C15 C -0.4212(5) 0.7904(4) 0.6641(4) 0.0626(18) Uani 1.000000 .
H15 H -0.4871(5) 0.7844(4) 0.6392(4) 0.075(2) Uiso 1.000000 R
C16 C -0.3038(4) 0.7644(4) 0.6357(3) 0.0485(15) Uani 1.000000 .
H16 H -0.2915(4) 0.7418(4) 0.5910(3) 0.0582(18) Uiso 1.000000 R
C17 C -0.0471(4) 0.6194(3) 0.6832(2) 0.0295(11) Uani 1.000000 .
C18 C -0.1509(4) 0.5756(3) 0.7096(3) 0.0395(12) Uani 1.000000 .
H18 H -0.2266(4) 0.6054(3) 0.7081(3) 0.0474(15) Uiso 1.000000 R
C19 C -0.1446(5) 0.4883(3) 0.7384(3) 0.0492(14) Uani 1.000000 .
H19 H -0.2158(5) 0.4599(3) 0.7560(3) 0.0591(17) Uiso 1.000000 R
C20 C -0.0337(5) 0.4430(3) 0.7412(3) 0.0481(14) Uani 1.000000 .
H20 H -0.0296(5) 0.3841(3) 0.7608(3) 0.0577(17) Uiso 1.000000 R
C21 C 0.0695(5) 0.4847(3) 0.7153(3) 0.0446(14) Uani 1.000000 .
H21 H 0.1445(5) 0.4538(3) 0.7163(3) 0.0535(16) Uiso 1.000000 R
C22 C 0.0652(4) 0.5730(3) 0.6871(3) 0.0357(12) Uani 1.000000 .
H22 H 0.1370(4) 0.6012(3) 0.6710(3) 0.0428(14) Uiso 1.000000 R
C23 C -0.0642(4) 0.7291(3) 0.5369(3) 0.0312(11) Uani 1.000000 .
C24 C -0.0446(5) 0.6539(4) 0.5090(3) 0.0519(15) Uani 1.000000 .
H24 H -0.0272(5) 0.6025(4) 0.5423(3) 0.0622(18) Uiso 1.000000 R
C25 C -0.0504(6) 0.6540(4) 0.4330(3) 0.074(2) Uani 1.000000 .
H25 H -0.0331(6) 0.6030(4) 0.4149(3) 0.089(2) Uiso 1.000000 R
C26 C -0.0812(6) 0.7273(5) 0.3834(3) 0.0631(18) Uani 1.000000 .
H26 H -0.0884(6) 0.7262(5) 0.3324(3) 0.076(2) Uiso 1.000000 R
C27 C -0.1011(5) 0.8023(4) 0.4096(3) 0.0569(16) Uani 1.000000 .
H27 H -0.1209(5) 0.8530(4) 0.3761(3) 0.0682(19) Uiso 1.000000 R
C28 C -0.0922(5) 0.8037(4) 0.4858(3) 0.0470(14) Uani 1.000000 .
H28 H -0.1052(5) 0.8555(4) 0.5028(3) 0.0564(16) Uiso 1.000000 R
C29 C 0.4450(4) 0.1327(3) 0.7189(3) 0.0361(12) Uani 1.000000 .
C30 C 0.4788(5) 0.0569(3) 0.6927(3) 0.0475(14) Uani 1.000000 .
H30 H 0.4978(5) 0.0071(3) 0.7276(3) 0.0570(17) Uiso 1.000000 R
C31 C 0.4847(5) 0.0540(4) 0.6167(4) 0.0587(16) Uani 1.000000 .
H31 H 0.5085(5) 0.0029(4) 0.5997(4) 0.070(2) Uiso 1.000000 R
C32 C 0.4545(5) 0.1285(4) 0.5646(4) 0.0618(17) Uani 1.000000 .
H32 H 0.4575(5) 0.1281(4) 0.5124(4) 0.074(2) Uiso 1.000000 R
C33 C 0.4208(5) 0.2013(4) 0.5919(3) 0.0508(14) Uani 1.000000 .
H33 H 0.4007(5) 0.2511(4) 0.5573(3) 0.0610(17) Uiso 1.000000 R
C34 C 0.4731(5) 0.5623(3) 0.7922(3) 0.0522(15) Uani 1.000000 .
H34 H 0.4376(5) 0.5908(3) 0.7491(3) 0.0627(18) Uiso 1.000000 R
C35 C 0.5285(6) 0.6088(4) 0.8333(4) 0.0684(19) Uani 1.000000 .
H35 H 0.5292(6) 0.6683(4) 0.8185(4) 0.082(2) Uiso 1.000000 R
C36 C 0.5822(6) 0.5671(4) 0.8955(4) 0.0634(17) Uani 1.000000 .
H36 H 0.6215(6) 0.5979(4) 0.9227(4) 0.076(2) Uiso 1.000000 R
C37 C 0.5786(5) 0.4802(4) 0.9182(3) 0.0505(14) Uani 1.000000 .
H37 H 0.6160(5) 0.4516(4) 0.9606(3) 0.0606(17) Uiso 1.000000 R
C38 C 0.5186(4) 0.4339(3) 0.8776(3) 0.0359(12) Uani 1.000000 .
C39 C 0.1793(4) 0.3390(3) 0.9837(3) 0.0311(11) Uani 1.000000 .
C40 C 0.1908(4) 0.4244(3) 0.9528(3) 0.0416(13) Uani 1.000000 .
H40 H 0.2215(4) 0.4412(3) 0.9011(3) 0.0499(15) Uiso 1.000000 R
C41 C 0.1574(5) 0.4861(4) 0.9976(4) 0.0539(15) Uani 1.000000 .
H41 H 0.1646(5) 0.5440(4) 0.9757(4) 0.0646(18) Uiso 1.000000 R
C42 C 0.1136(6) 0.4623(4) 1.0742(4) 0.0641(18) Uani 1.000000 .
H42 H 0.0918(6) 0.5036(4) 1.1044(4) 0.077(2) Uiso 1.000000 R
C43 C 0.1025(6) 0.3767(5) 1.1055(3) 0.0678(19) Uani 1.000000 .
H43 H 0.0730(6) 0.3600(5) 1.1573(3) 0.081(2) Uiso 1.000000 R
C44 C 0.1347(5) 0.3145(4) 1.0607(3) 0.0520(15) Uani 1.000000 .
H44 H 0.1263(5) 0.2567(4) 1.0824(3) 0.0624(18) Uiso 1.000000 R
C45 C 0.2306(4) 0.1568(3) 0.9895(3) 0.0331(11) Uani 1.000000 .
C46 C 0.3446(4) 0.1272(3) 1.0096(3) 0.0417(13) Uani 1.000000 .
H46 H 0.4109(4) 0.1598(3) 0.9881(3) 0.0500(16) Uiso 1.000000 R
C47 C 0.3628(5) 0.0505(3) 1.0608(3) 0.0481(14) Uani 1.000000 .
H47 H 0.4402(5) 0.0325(3) 1.0743(3) 0.0577(17) Uiso 1.000000 R
C48 C 0.2658(6) 0.0012(4) 1.0915(3) 0.0605(17) Uani 1.000000 .
H48 H 0.2775(6) -0.0510(4) 1.1252(3) 0.073(2) Uiso 1.000000 R
C49 C 0.1517(6) 0.0288(4) 1.0725(4) 0.070(2) Uani 1.000000 .
H49 H 0.0860(6) -0.0042(4) 1.0941(4) 0.084(2) Uiso 1.000000 R
C50 C 0.1339(5) 0.1059(4) 1.0212(3) 0.0538(16) Uani 1.000000 .
H50 H 0.0564(5) 0.1235(4) 1.0079(3) 0.0645(19) Uiso 1.000000 R
C51 C 0.0612(4) 0.2496(3) 0.8937(2) 0.0279(11) Uani 1.000000 .
C52 C -0.0439(4) 0.2912(3) 0.9236(3) 0.0365(12) Uani 1.000000 .
H52 H -0.0395(4) 0.3257(3) 0.9591(3) 0.0438(14) Uiso 1.000000 R
C53 C -0.1554(4) 0.2819(4) 0.9010(3) 0.0449(14) Uani 1.000000 .
H53 H -0.2249(4) 0.3108(4) 0.9210(3) 0.0539(16) Uiso 1.000000 R
C54 C -0.1646(4) 0.2312(3) 0.8501(3) 0.0436(13) Uani 1.000000 .
H54 H -0.2399(4) 0.2247(3) 0.8358(3) 0.0524(16) Uiso 1.000000 R
C55 C -0.0609(5) 0.1895(3) 0.8197(3) 0.0443(13) Uani 1.000000 .
H55 H -0.0663(5) 0.1548(3) 0.7845(3) 0.0532(16) Uiso 1.000000 R
C56 C 0.0508(4) 0.1988(3) 0.8413(3) 0.0335(11) Uani 1.000000 .
H56 H 0.1201(4) 0.1705(3) 0.8201(3) 0.0402(13) Uiso 1.000000 R
N1 N 0.1855(4) 0.8956(3) 0.7823(2) 0.0447(11) Uani 1.000000 .
N2 N 0.1850(3) 0.9011(2) 0.4661(2) 0.0340(10) Uani 1.000000 .
N3 N 0.4151(3) 0.2050(3) 0.6673(2) 0.0367(10) Uani 1.000000 .
N4 N 0.4696(3) 0.4755(2) 0.8138(2) 0.0342(10) Uani 1.000000 .
Os1 Os 0.105396(15) 0.824914(11) 0.643728(11) 0.03016(6) Uani 1.000000 .
Os2 Os 0.363569(14) 0.295723(11) 0.812963(10) 0.02512(6) Uani 1.000000 .
P1 P -0.05030(10) 0.73362(7) 0.63736(7) 0.0259(3) Uani 1.000000 .
P2 P 0.21187(10) 0.25910(7) 0.92043(6) 0.0250(3) Uani 1.000000 .
Se1 Se 0.19324(5) 0.72811(3) 0.75642(3) 0.04613(14) Uani 1.000000 .
Se2 Se 0.23931(4) 0.74059(3) 0.55368(3) 0.04000(13) Uani 1.000000 .
Se3 Se 0.44139(5) 0.14036(3) 0.82191(3) 0.03836(13) Uani 1.000000 .
Se4 Se 0.50001(4) 0.31633(3) 0.90976(3) 0.03463(12) Uani 1.000000 .
H3 H 0.100(4) 0.991(3) 0.533(2) 0.035(12) Uiso 1.000000 .
H1 H 0.080(4) 0.985(3) 0.701(3) 0.042(13) Uiso 1.000000 .
H6 H 0.368(3) 0.469(3) 0.724(2) 0.025(11) Uiso 1.000000 .
H4 H 0.333(3) 0.336(2) 0.647(2) 0.018(10) Uiso 1.000000 .
H2b H 0.329(4) 0.873(3) 0.622(3) 0.048(14) Uiso 1.000000 .
H5b H 0.591(4) 0.316(3) 0.738(2) 0.023(11) Uiso 1.000000 .
H5c H 0.507(4) 0.328(3) 0.665(3) 0.039(13) Uiso 1.000000 .
H2c H 0.243(4) 0.962(2) 0.652(2) 0.08(2) Uiso 1.000000 D


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
H5a B5 0.99(5) . ?
H2a B2 0.99(5) . ?
B1 B2 1.878(8) . ?
B1 N1 1.561(8) . ?
B1 Os1 2.133(7) . y
B1 H1 1.13(4) . ?
B2 B3 1.916(8) . ?
B2 Os1 2.240(6) . y
B2 H2b 0.95(5) . ?
B2 H2c 1.073(19) . ?
B3 N2 1.558(7) . ?
B3 Os1 2.157(6) . y
B3 H3 1.08(4) . ?
B4 B5 1.878(9) . ?
B4 N3 1.574(7) . ?
B4 Os2 2.142(6) . y
B4 H4 1.13(4) . ?
B5 B6 1.884(8) . ?
B5 Os2 2.231(5) . y
B5 H5b 0.93(4) . ?
B5 H5c 1.10(5) . ?
B6 N4 1.575(7) . ?
B6 Os2 2.150(6) . y
B6 H6 1.02(4) . ?
C1 H1a 0.9300 . ?
C1 C2 1.357(9) . ?
C1 N1 1.358(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(10) . ?
C3 H3a 0.9300 . ?
C3 C4 1.362(9) . ?
C4 H4a 0.9300 . ?
C4 C5 1.402(8) . ?
C5 N1 1.357(7) . ?
C5 Se1 1.865(6) . ?
C6 C7 1.398(7) . ?
C6 N2 1.365(6) . ?
C6 Se2 1.859(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.352(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(8) . ?
C10 H10 0.9300 . ?
C10 N2 1.358(6) . ?
C11 C12 1.384(7) . ?
C11 C16 1.379(7) . ?
C11 P1 1.846(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(6) . ?
C17 C22 1.396(6) . ?
C17 P1 1.833(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.352(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(7) . ?
C23 C28 1.379(7) . ?
C23 P1 1.840(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(7) . ?
C29 N3 1.364(6) . ?
C29 Se3 1.864(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.359(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.352(8) . ?
C33 H33 0.9300 . ?
C33 N3 1.354(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(8) . ?
C34 N4 1.358(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.361(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.399(7) . ?
C38 N4 1.354(6) . ?
C38 Se4 1.862(5) . ?
C39 C40 1.367(7) . ?
C39 C44 1.382(7) . ?
C39 P2 1.851(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(6) . ?
C45 C50 1.388(7) . ?
C45 P2 1.843(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(6) . ?
C51 C56 1.381(7) . ?
C51 P2 1.832(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.353(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.379(6) . ?
C56 H56 0.9300 . ?
Os1 P1 2.3859(12) . y
Os1 Se1 2.5263(5) . y
Os1 Se2 2.5443(5) . y
Os2 P2 2.3809(11) . y
Os2 Se3 2.5275(5) . y
Os2 Se4 2.5419(5) . y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 B2 113.3(4) . . ?
Os1 B1 B2 67.6(3) . . ?
Os1 B1 N1 118.3(4) . . ?
H1 B1 B2 120(2) . . ?
H1 B1 N1 109(2) . . ?
H1 B1 Os1 123(2) . . ?
B1 B2 H2a 116(3) . . ?
B3 B2 H2a 47(3) . . ?
B3 B2 B1 93.7(4) . . ?
Os1 B2 H2a 109(3) . . ?
Os1 B2 B1 61.6(3) . . ?
Os1 B2 B3 61.9(2) . . ?
H2b B2 H2a 119(4) . . ?
H2b B2 B1 125(3) . . ?
H2b B2 B3 127(3) . . ?
H2b B2 Os1 103(3) . . ?
H2c B2 H2a 92(4) . . ?
H2c B2 B1 50.7(11) . . ?
H2c B2 B3 110(3) . . ?
H2c B2 Os1 111.4(13) . . ?
H2c B2 H2b 123(4) . . ?
N2 B3 B2 119.7(4) . . ?
Os1 B3 B2 66.4(2) . . ?
Os1 B3 N2 117.0(3) . . ?
H3 B3 B2 116(2) . . ?
H3 B3 N2 106(2) . . ?
H3 B3 Os1 128(2) . . ?
N3 B4 B5 114.4(4) . . ?
Os2 B4 B5 67.0(3) . . ?
Os2 B4 N3 117.5(3) . . ?
H4 B4 B5 119(2) . . ?
H4 B4 N3 107(2) . . ?
H4 B4 Os2 127.3(19) . . ?
B4 B5 H5a 120(3) . . ?
B6 B5 H5a 53(2) . . ?
B6 B5 B4 91.3(4) . . ?
Os2 B5 H5a 116(3) . . ?
Os2 B5 B4 62.2(2) . . ?
Os2 B5 B6 62.3(2) . . ?
H5b B5 H5a 104(4) . . ?
H5b B5 B4 134(3) . . ?
H5b B5 B6 127(3) . . ?
H5b B5 Os2 110(2) . . ?
H5c B5 H5a 100(3) . . ?
H5c B5 B4 52(2) . . ?
H5c B5 B6 119(2) . . ?
H5c B5 Os2 114(2) . . ?
H5c B5 H5b 111(3) . . ?
N4 B6 B5 116.4(4) . . ?
Os2 B6 B5 66.8(2) . . ?
Os2 B6 N4 117.3(3) . . ?
H6 B6 B5 118(2) . . ?
H6 B6 N4 106(2) . . ?
H6 B6 Os2 127(2) . . ?
C2 C1 H1a 118.6(5) . . ?
N1 C1 H1a 118.6(4) . . ?
N1 C1 C2 122.8(7) . . ?
H2 C2 C1 120.8(5) . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 H2 120.8(4) . . ?
H3a C3 C2 120.0(4) . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3a 120.0(4) . . ?
H4a C4 C3 119.9(4) . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4a 119.9(4) . . ?
N1 C5 C4 119.3(5) . . ?
Se1 C5 C4 121.4(5) . . ?
Se1 C5 N1 119.2(4) . . ?
N2 C6 C7 119.1(5) . . ?
Se2 C6 C7 123.2(4) . . ?
Se2 C6 N2 117.7(4) . . ?
H7 C7 C6 119.6(3) . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6(3) . . ?
H8 C8 C7 120.1(3) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1(3) . . ?
H9 C9 C8 120.6(3) . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6(3) . . ?
H10 C10 C9 118.9(3) . . ?
N2 C10 C9 122.2(5) . . ?
N2 C10 H10 118.9(3) . . ?
C16 C11 C12 119.0(4) . . ?
P1 C11 C12 119.6(4) . . ?
P1 C11 C16 121.3(4) . . ?
H12 C12 C11 120.3(3) . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3(4) . . ?
H13 C13 C12 119.7(4) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7(4) . . ?
H14 C14 C13 119.7(4) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7(4) . . ?
H15 C15 C14 120.4(4) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4(4) . . ?
C15 C16 C11 121.1(6) . . ?
H16 C16 C11 119.5(3) . . ?
H16 C16 C15 119.5(4) . . ?
C22 C17 C18 118.1(4) . . ?
P1 C17 C18 122.9(3) . . ?
P1 C17 C22 118.8(4) . . ?
H18 C18 C17 119.4(3) . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.4(3) . . ?
H19 C19 C18 119.8(3) . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8(3) . . ?
H20 C20 C19 120.2(3) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2(3) . . ?
H21 C21 C20 119.5(3) . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5(3) . . ?
C21 C22 C17 119.8(5) . . ?
H22 C22 C17 120.1(3) . . ?
H22 C22 C21 120.1(3) . . ?
C28 C23 C24 117.6(5) . . ?
P1 C23 C24 122.7(4) . . ?
P1 C23 C28 119.7(4) . . ?
H24 C24 C23 119.6(3) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6(4) . . ?
H25 C25 C24 119.4(4) . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4(4) . . ?
H26 C26 C25 120.6(4) . . ?
C27 C26 C25 118.9(6) . . ?
C27 C26 H26 120.6(3) . . ?
H27 C27 C26 119.7(3) . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7(4) . . ?
C27 C28 C23 120.8(5) . . ?
H28 C28 C23 119.6(3) . . ?
H28 C28 C27 119.6(4) . . ?
N3 C29 C30 119.0(5) . . ?
Se3 C29 C30 122.5(4) . . ?
Se3 C29 N3 118.5(4) . . ?
H30 C30 C29 119.4(3) . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.4(4) . . ?
H31 C31 C30 120.4(4) . . ?
C32 C31 C30 119.2(6) . . ?
C32 C31 H31 120.4(4) . . ?
H32 C32 C31 120.8(4) . . ?
C33 C32 C31 118.4(6) . . ?
C33 C32 H32 120.8(4) . . ?
H33 C33 C32 118.6(4) . . ?
N3 C33 C32 122.9(5) . . ?
N3 C33 H33 118.6(3) . . ?
C35 C34 H34 119.5(4) . . ?
N4 C34 H34 119.5(3) . . ?
N4 C34 C35 121.0(6) . . ?
H35 C35 C34 120.2(4) . . ?
C36 C35 C34 119.5(6) . . ?
C36 C35 H35 120.2(4) . . ?
H36 C36 C35 119.9(4) . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 119.9(4) . . ?
H37 C37 C36 120.0(4) . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.0(3) . . ?
N4 C38 C37 119.5(5) . . ?
Se4 C38 C37 122.2(4) . . ?
Se4 C38 N4 118.3(4) . . ?
C44 C39 C40 119.2(5) . . ?
P2 C39 C40 119.6(4) . . ?
P2 C39 C44 121.0(4) . . ?
H40 C40 C39 119.7(3) . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7(3) . . ?
H41 C41 C40 119.8(3) . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 H41 119.8(4) . . ?
H42 C42 C41 120.5(4) . . ?
C43 C42 C41 119.0(6) . . ?
C43 C42 H42 120.5(4) . . ?
H43 C43 C42 119.6(4) . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.6(4) . . ?
C43 C44 C39 119.8(6) . . ?
H44 C44 C39 120.1(3) . . ?
H44 C44 C43 120.1(4) . . ?
C50 C45 C46 117.7(4) . . ?
P2 C45 C46 120.0(3) . . ?
P2 C45 C50 122.3(4) . . ?
H46 C46 C45 119.1(3) . . ?
C47 C46 C45 121.9(5) . . ?
C47 C46 H46 119.1(3) . . ?
H47 C47 C46 120.3(3) . . ?
C48 C47 C46 119.4(5) . . ?
C48 C47 H47 120.3(3) . . ?
H48 C48 C47 120.0(3) . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0(3) . . ?
H49 C49 C48 119.9(3) . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.9(4) . . ?
C49 C50 C45 120.7(5) . . ?
H50 C50 C45 119.7(3) . . ?
H50 C50 C49 119.7(4) . . ?
C56 C51 C52 117.9(4) . . ?
P2 C51 C52 123.2(4) . . ?
P2 C51 C56 118.9(3) . . ?
H52 C52 C51 119.7(3) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7(3) . . ?
H53 C53 C52 119.6(3) . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53 119.6(3) . . ?
H54 C54 C53 120.4(3) . . ?
C55 C54 C53 119.2(5) . . ?
C55 C54 H54 120.4(3) . . ?
H55 C55 C54 119.8(3) . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.8(3) . . ?
C55 C56 C51 120.8(4) . . ?
H56 C56 C51 119.6(3) . . ?
H56 C56 C55 119.6(3) . . ?
C1 N1 B1 119.5(5) . . ?
C5 N1 B1 121.1(4) . . ?
C5 N1 C1 119.3(5) . . ?
C6 N2 B3 120.9(4) . . ?
C10 N2 B3 119.7(4) . . ?
C10 N2 C6 119.4(4) . . ?
C29 N3 B4 121.6(4) . . ?
C33 N3 B4 118.8(4) . . ?
C33 N3 C29 119.4(5) . . ?
C34 N4 B6 119.1(4) . . ?
C38 N4 B6 121.0(4) . . ?
C38 N4 C34 119.8(5) . . ?
B2 Os1 B1 50.8(2) . . y
B3 Os1 B1 80.4(2) . . y
B3 Os1 B2 51.6(2) . . y
P1 Os1 B1 140.55(15) . . y
P1 Os1 B2 166.25(17) . . y
P1 Os1 B3 117.05(16) . . y
Se1 Os1 B1 82.61(16) . . y
Se1 Os1 B2 93.26(16) . . y
Se1 Os1 B3 143.86(15) . . y
Se1 Os1 P1 96.14(3) . . y
Se2 Os1 B1 133.52(15) . . y
Se2 Os1 B2 84.48(16) . . y
Se2 Os1 B3 80.28(15) . . y
Se2 Os1 P1 85.68(3) . . y
Se2 Os1 Se1 88.941(18) . . y
B5 Os2 B4 50.8(2) . . y
B6 Os2 B4 77.6(2) . . y
B6 Os2 B5 50.9(2) . . y
P2 Os2 B4 136.69(16) . . y
P2 Os2 B5 172.25(16) . . y
P2 Os2 B6 124.76(15) . . y
Se3 Os2 B4 82.55(15) . . y
Se3 Os2 B5 91.38(14) . . y
Se3 Os2 B6 141.75(14) . . y
Se3 Os2 P2 91.83(3) . . y
Se4 Os2 B4 136.26(15) . . y
Se4 Os2 B5 86.32(16) . . y
Se4 Os2 B6 81.17(17) . . y
Se4 Os2 P2 86.55(3) . . y
Se4 Os2 Se3 91.446(17) . . y
C17 P1 C11 101.89(19) . . ?
C23 P1 C11 102.2(2) . . ?
C23 P1 C17 101.7(2) . . ?
Os1 P1 C11 114.59(16) . . ?
Os1 P1 C17 122.68(15) . . ?
Os1 P1 C23 111.23(15) . . ?
C45 P2 C39 102.9(2) . . ?
C51 P2 C39 102.1(2) . . ?
C51 P2 C45 100.8(2) . . ?
Os2 P2 C39 115.11(15) . . ?
Os2 P2 C45 119.58(14) . . ?
Os2 P2 C51 113.87(14) . . ?
Os1 Se1 C5 98.47(16) . . ?
Os1 Se2 C6 98.47(15) . . ?
Os2 Se3 C29 99.03(15) . . ?
Os2 Se4 C38 99.16(16) . . ?

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
B1 N1 C1 C2 -177.1(6) . . . . ?
B1 N1 C5 C4 177.3(5) . . . . ?
B1 N1 C5 Se1 -2.4(5) . . . . ?
B2 B1 N1 C1 106.2(5) . . . . ?
B2 B1 N1 C5 -70.3(5) . . . . ?
B2 B3 N2 C6 56.6(5) . . . . ?
B2 B3 N2 C10 -124.9(4) . . . . ?
B3 B2 B1 N1 167.6(3) . . . . ?
B3 B2 B1 Os1 55.2(3) . . . . ?
B3 N2 C6 C7 -179.7(4) . . . . ?
B3 N2 C6 Se2 0.9(4) . . . . ?
B3 N2 C10 C9 -178.7(5) . . . . ?
B4 B5 B6 N4 167.5(3) . . . . ?
B4 B5 B6 Os2 57.4(3) . . . . ?
B4 N3 C29 C30 -175.7(5) . . . . ?
B4 N3 C29 Se3 3.3(4) . . . . ?
B4 N3 C33 C32 175.2(5) . . . . ?
B5 B4 N3 C29 65.9(5) . . . . ?
B5 B4 N3 C33 -108.8(4) . . . . ?
B5 B6 N4 C34 120.7(4) . . . . ?
B5 B6 N4 C38 -56.7(5) . . . . ?
B6 B5 B4 N3 -168.5(3) . . . . ?
B6 B5 B4 Os2 -57.5(3) . . . . ?
B6 N4 C34 C35 -175.9(5) . . . . ?
B6 N4 C38 C37 173.7(4) . . . . ?
B6 N4 C38 Se4 -7.8(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 N1 B1 Os1 -177.7(4) . . . . ?
C1 N1 C5 C4 0.8(6) . . . . ?
C1 N1 C5 Se1 -178.8(4) . . . . ?
C2 C1 N1 C5 -0.6(8) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C3 C2 C1 N1 0.3(9) . . . . ?
C3 C4 C5 N1 -0.8(7) . . . . ?
C3 C4 C5 Se1 178.8(5) . . . . ?
C4 C5 Se1 Os1 179.0(4) . . . . ?
C5 N1 B1 Os1 5.9(5) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C6 N2 B3 Os1 -20.4(4) . . . . ?
C6 N2 C10 C9 -0.1(5) . . . . ?
C7 C6 N2 C10 1.7(6) . . . . ?
C7 C6 Se2 Os1 -165.1(4) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C8 C7 C6 N2 -1.7(6) . . . . ?
C8 C7 C6 Se2 177.7(4) . . . . ?
C8 C9 C10 N2 -1.5(6) . . . . ?
C10 N2 B3 Os1 158.2(4) . . . . ?
C10 N2 C6 Se2 -177.7(4) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C16 C15 C14 1.0(6) . . . . ?
C11 P1 C17 C18 21.1(3) . . . . ?
C11 P1 C17 C22 -163.2(3) . . . . ?
C11 P1 C23 C24 -118.8(4) . . . . ?
C11 P1 C23 C28 63.0(3) . . . . ?
C12 C11 C16 C15 0.6(5) . . . . ?
C12 C11 P1 C17 91.9(4) . . . . ?
C12 C11 P1 C23 -163.2(4) . . . . ?
C12 C11 P1 Os1 -42.8(4) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C13 C12 C11 C16 -1.3(6) . . . . ?
C13 C12 C11 P1 -178.4(4) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
C15 C16 C11 P1 177.7(4) . . . . ?
C16 C11 P1 C17 -85.2(4) . . . . ?
C16 C11 P1 C23 19.7(4) . . . . ?
C16 C11 P1 Os1 140.1(4) . . . . ?
C17 C18 C19 C20 -0.0(6) . . . . ?
C17 C22 C21 C20 -2.0(6) . . . . ?
C17 P1 C23 C24 -13.7(3) . . . . ?
C17 P1 C23 C28 168.0(3) . . . . ?
C18 C17 C22 C21 1.7(5) . . . . ?
C18 C17 P1 C23 -84.2(4) . . . . ?
C18 C17 P1 Os1 150.9(4) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C19 C18 C17 C22 -0.7(6) . . . . ?
C19 C18 C17 P1 175.0(4) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
C21 C22 C17 P1 -174.2(4) . . . . ?
C22 C17 P1 C23 91.5(4) . . . . ?
C22 C17 P1 Os1 -33.4(4) . . . . ?
C23 C24 C25 C26 -3.0(7) . . . . ?
C23 C28 C27 C26 -0.7(6) . . . . ?
C24 C23 C28 C27 0.6(6) . . . . ?
C24 C23 P1 Os1 118.4(4) . . . . ?
C24 C25 C26 C27 2.9(8) . . . . ?
C25 C24 C23 C28 1.3(7) . . . . ?
C25 C24 C23 P1 -177.0(5) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C27 C28 C23 P1 178.9(4) . . . . ?
C28 C23 P1 Os1 -59.8(4) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C29 N3 B4 Os2 -9.8(4) . . . . ?
C29 N3 C33 C32 0.4(5) . . . . ?
C30 C29 N3 C33 -1.0(6) . . . . ?
C30 C29 Se3 Os2 -177.8(4) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C30 C29 N3 1.3(6) . . . . ?
C31 C30 C29 Se3 -177.7(4) . . . . ?
C31 C32 C33 N3 -0.0(7) . . . . ?
C33 N3 B4 Os2 175.5(4) . . . . ?
C33 N3 C29 Se3 178.0(4) . . . . ?
C34 C35 C36 C37 -1.6(7) . . . . ?
C34 N4 B6 Os2 -163.2(4) . . . . ?
C34 N4 C38 C37 -3.6(5) . . . . ?
C34 N4 C38 Se4 174.8(4) . . . . ?
C35 C34 N4 C38 1.5(6) . . . . ?
C35 C36 C37 C38 -0.5(7) . . . . ?
C36 C35 C34 N4 1.1(7) . . . . ?
C36 C37 C38 N4 3.1(6) . . . . ?
C36 C37 C38 Se4 -175.3(4) . . . . ?
C37 C38 Se4 Os2 173.7(4) . . . . ?
C38 N4 B6 Os2 19.5(4) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C39 C44 C43 C42 0.4(6) . . . . ?
C39 P2 C45 C46 -91.1(3) . . . . ?
C39 P2 C45 C50 90.9(4) . . . . ?
C39 P2 C51 C52 -4.4(3) . . . . ?
C39 P2 C51 C56 175.4(3) . . . . ?
C40 C39 C44 C43 -0.1(6) . . . . ?
C40 C39 P2 C45 163.1(4) . . . . ?
C40 C39 P2 C51 -92.6(4) . . . . ?
C40 C39 P2 Os2 31.3(4) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C40 C39 C44 -0.6(6) . . . . ?
C41 C40 C39 P2 174.6(4) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C43 C44 C39 P2 -175.2(4) . . . . ?
C44 C39 P2 C45 -21.7(4) . . . . ?
C44 C39 P2 C51 82.5(4) . . . . ?
C44 C39 P2 Os2 -153.6(4) . . . . ?
C45 C46 C47 C48 1.4(6) . . . . ?
C45 C50 C49 C48 -1.2(7) . . . . ?
C45 P2 C51 C52 101.5(3) . . . . ?
C45 P2 C51 C56 -78.7(3) . . . . ?
C46 C45 C50 C49 1.4(6) . . . . ?
C46 C45 P2 C51 163.6(4) . . . . ?
C46 C45 P2 Os2 38.0(5) . . . . ?
C46 C47 C48 C49 -1.2(7) . . . . ?
C47 C46 C45 C50 -1.5(7) . . . . ?
C47 C46 C45 P2 -179.6(4) . . . . ?
C47 C48 C49 C50 1.1(8) . . . . ?
C49 C50 C45 P2 179.4(5) . . . . ?
C50 C45 P2 C51 -14.4(5) . . . . ?
C50 C45 P2 Os2 -140.0(4) . . . . ?
C51 C52 C53 C54 0.8(5) . . . . ?
C51 C56 C55 C54 0.3(5) . . . . ?
C52 C51 C56 C55 -0.4(5) . . . . ?
C52 C51 P2 Os2 -129.1(3) . . . . ?
C52 C53 C54 C55 -0.9(6) . . . . ?
C53 C52 C51 C56 -0.1(5) . . . . ?
C53 C52 C51 P2 179.7(3) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C55 C56 C51 P2 179.7(4) . . . . ?
C56 C51 P2 Os2 50.7(4) . . . . ?
N1 B1 B2 Os1 112.3(5) . . . . ?
N1 C5 Se1 Os1 -1.4(4) . . . . ?
N2 C6 Se2 Os1 14.3(4) . . . . ?
N3 B4 B5 Os2 -111.0(5) . . . . ?
N3 C29 Se3 Os2 3.2(4) . . . . ?
N4 B6 B5 Os2 110.2(5) . . . . ?
N4 C38 Se4 Os2 -4.7(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 255Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5 DCM per Formula Unit 
which account for 84 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 254.6 76.3 '2 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
B1 H2c 1 1.4500 0.0200 -0.0084
B2 H2c 1 1.0800 0.0200 0.0070

####################################################################### 
# 
# 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_dg26fnr
_database_code_depnum_ccdc_archive 'CCDC 2472949'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;IIT MADRAS
India
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-11-26 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         'C41 H39 B2 N Os P2 SE2, C7 H8'
_chemical_formula_sum            'C48 H47 B2 N Os P2 Se2'
_chemical_formula_weight         1069.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.0801(15)
_cell_length_b                   11.7542(12)
_cell_length_c                   34.230(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.696(5)
_cell_angle_gamma                90
_cell_volume                     4457.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.82

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    4.599
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96231
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0848
_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       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9111
_reflns_number_gt                7586
_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 APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2019/2 (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)+(0.0270P)²+5.0520P] 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         9111
_refine_ls_number_parameters     512
_refine_ls_number_restraints     688
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.4530(5) 0.3169(5) 0.46142(14) 0.0535(12) Uani 1 1 d . . . . .
C2 C 0.3981(5) 0.3588(6) 0.49511(15) 0.0692(16) Uani 1 1 d . . . . .
H2 H 0.401546 0.436328 0.500374 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3400(6) 0.2890(7) 0.52032(18) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.305551 0.318134 0.542854 0.105 Uiso 1 1 calc R U . . .
C4 C 0.3328(6) 0.1753(7) 0.51206(18) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.293456 0.126332 0.529051 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3831(5) 0.1342(5) 0.47911(16) 0.0704(16) Uani 1 1 d . . . . .
H5 H 0.376222 0.056962 0.473613 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3573(4) 0.4587(4) 0.33522(13) 0.0445(10) Uani 1 1 d . . . . .
C7 C 0.3412(5) 0.5510(4) 0.31102(16) 0.0603(14) Uani 1 1 d . . . . .
H7 H 0.384037 0.555677 0.287882 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2620(6) 0.6367(5) 0.3207(2) 0.0780(18) Uani 1 1 d . . . . .
H8 H 0.253022 0.699058 0.304210 0.094 Uiso 1 1 calc R U . . .
C9 C 0.1971(6) 0.6315(5) 0.3540(2) 0.0776(18) Uani 1 1 d . . . . .
H9 H 0.144157 0.689928 0.360243 0.093 Uiso 1 1 calc R U . . .
C10 C 0.2097(5) 0.5405(5) 0.37810(18) 0.0692(16) Uani 1 1 d . . . . .
H10 H 0.164496 0.536310 0.400759 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2884(4) 0.4552(4) 0.36930(15) 0.0544(12) Uani 1 1 d . . . . .
H11 H 0.296527 0.393604 0.386194 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3476(4) 0.2260(4) 0.31524(13) 0.0414(10) Uani 1 1 d . . . . .
C13 C 0.2328(5) 0.2508(5) 0.30113(17) 0.0621(14) Uani 1 1 d . . . . .
H13 H 0.210337 0.326363 0.297638 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1505(5) 0.1654(6) 0.29208(18) 0.0758(18) Uani 1 1 d . . . . .
H14 H 0.073710 0.184123 0.282838 0.091 Uiso 1 1 calc R U . . .
C15 C 0.1823(5) 0.0537(5) 0.29677(17) 0.0691(16) Uani 1 1 d . . . . .
H15 H 0.127031 -0.003688 0.291183 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2954(5) 0.0273(5) 0.30966(16) 0.0618(14) Uani 1 1 d . . . . .
H16 H 0.317513 -0.048701 0.312168 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3782(5) 0.1114(4) 0.31912(14) 0.0491(11) Uani 1 1 d . . . . .
H17 H 0.454832 0.091356 0.328123 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5163(4) 0.3660(3) 0.27707(12) 0.0389(10) Uani 1 1 d . . . . .
C19 C 0.4968(5) 0.2902(4) 0.24648(14) 0.0513(12) Uani 1 1 d . . . . .
H19 H 0.449870 0.225841 0.250690 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5458(5) 0.3081(5) 0.20965(15) 0.0619(14) Uani 1 1 d . . . . .
H20 H 0.533443 0.255178 0.189794 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6126(5) 0.4050(4) 0.20293(15) 0.0600(14) Uani 1 1 d . . . . .
H21 H 0.645231 0.417724 0.178415 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6311(5) 0.4825(4) 0.23232(14) 0.0547(13) Uani 1 1 d . . . . .
H22 H 0.674907 0.548389 0.227553 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5847(4) 0.4630(4) 0.26897(13) 0.0467(11) Uani 1 1 d . . . . .
H23 H 0.599394 0.515638 0.288757 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8327(4) 0.3832(4) 0.31256(14) 0.0480(11) Uani 1 1 d . . . . .
C25 C 0.8035(4) 0.2978(4) 0.28681(14) 0.0479(11) Uani 1 1 d . . . . .
H25 H 0.748909 0.241872 0.294164 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8545(5) 0.2934(4) 0.24978(16) 0.0587(13) Uani 1 1 d . . . . .
H26 H 0.831129 0.236903 0.232241 0.070 Uiso 1 1 calc R U . . .
C27 C 0.9376(6) 0.3713(5) 0.23944(19) 0.0797(19) Uani 1 1 d . . . . .
H27 H 0.972605 0.367590 0.214906 0.096 Uiso 1 1 calc R U . . .
C28 C 0.9707(7) 0.4557(6) 0.2649(2) 0.097(2) Uani 1 1 d . . . . .
H28 H 1.028914 0.508446 0.257669 0.117 Uiso 1 1 calc R U . . .
C29 C 0.9188(6) 0.4634(5) 0.30100(18) 0.0801(19) Uani 1 1 d . . . . .
H29 H 0.940843 0.522017 0.317866 0.096 Uiso 1 1 calc R U . . .
C30 C 0.8902(4) 0.3546(4) 0.39320(15) 0.0570(12) Uani 0.404(14) 1 d D U P A 1
C31 C 0.980(2) 0.290(3) 0.3745(5) 0.064(3) Uani 0.404(14) 1 d D U P A 1
H31 H 0.971299 0.271811 0.348111 0.077 Uiso 0.404(14) 1 calc R U P A 1
C32 C 1.0797(15) 0.2533(18) 0.3954(5) 0.068(3) Uani 0.404(14) 1 d D U P A 1
H32 H 1.140146 0.212878 0.382833 0.082 Uiso 0.404(14) 1 calc R U P A 1
C33 C 1.0906(15) 0.2763(17) 0.4348(5) 0.065(3) Uani 0.404(14) 1 d D U P A 1
H33 H 1.155517 0.246794 0.448975 0.078 Uiso 0.404(14) 1 calc R U P A 1
C34 C 1.0058(16) 0.3430(18) 0.4534(4) 0.069(3) Uani 0.404(14) 1 d D U P A 1
H34 H 1.018216 0.366287 0.479146 0.083 Uiso 0.404(14) 1 calc R U P A 1
C35 C 0.9000(18) 0.375(2) 0.4327(4) 0.065(3) Uani 0.404(14) 1 d D U P A 1
H35 H 0.837009 0.410081 0.445759 0.078 Uiso 0.404(14) 1 calc R U P A 1
C30' C 0.8902(4) 0.3546(4) 0.39320(15) 0.0570(12) Uani 0.596(14) 1 d D U P A 2
C31' C 0.9906(13) 0.2895(18) 0.3832(4) 0.062(2) Uani 0.596(14) 1 d D U P A 2
H31' H 0.998115 0.262310 0.357848 0.075 Uiso 0.596(14) 1 calc R U P A 2
C32' C 1.0792(11) 0.2652(13) 0.4109(4) 0.072(3) Uani 0.596(14) 1 d D U P A 2
H32' H 1.145734 0.222039 0.403791 0.087 Uiso 0.596(14) 1 calc R U P A 2
C33' C 1.0705(12) 0.3035(12) 0.4484(4) 0.076(3) Uani 0.596(14) 1 d D U P A 2
H33' H 1.131002 0.286772 0.466537 0.092 Uiso 0.596(14) 1 calc R U P A 2
C34' C 0.9694(12) 0.3688(12) 0.4596(3) 0.076(3) Uani 0.596(14) 1 d D U P A 2
H34' H 0.962180 0.393942 0.485213 0.091 Uiso 0.596(14) 1 calc R U P A 2
C35' C 0.8803(13) 0.3951(16) 0.4316(3) 0.069(3) Uani 0.596(14) 1 d D U P A 2
H35' H 0.814468 0.439513 0.438542 0.083 Uiso 0.596(14) 1 calc R U P A 2
C36 C 0.7513(4) 0.5461(4) 0.36993(13) 0.0445(11) Uani 1 1 d . . . . .
C37 C 0.8493(5) 0.6105(4) 0.38134(15) 0.0564(13) Uani 1 1 d . . . . .
H37 H 0.923756 0.575319 0.385134 0.068 Uiso 1 1 calc R U . . .
C38 C 0.8392(7) 0.7267(5) 0.38726(17) 0.0714(17) Uani 1 1 d . . . . .
H38 H 0.906028 0.768494 0.395535 0.086 Uiso 1 1 calc R U . . .
C39 C 0.7308(8) 0.7799(4) 0.38093(17) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.724059 0.858069 0.384451 0.093 Uiso 1 1 calc R U . . .
C40 C 0.6325(7) 0.7176(5) 0.36943(16) 0.0709(17) Uani 1 1 d . . . . .
H40 H 0.558973 0.753751 0.365007 0.085 Uiso 1 1 calc R U . . .
C41 C 0.6415(5) 0.6000(4) 0.36425(14) 0.0524(12) Uani 1 1 d . . . . .
H41 H 0.573739 0.557979 0.356983 0.063 Uiso 1 1 calc R U . . .
B1 B 0.5055(6) 0.1476(5) 0.41759(17) 0.0533(14) Uani 1 1 d D U . . .
H1A H 0.462229 0.066564 0.414303 0.064 Uiso 1 1 d DR U . B .
B2 B 0.6946(5) 0.1070(4) 0.36351(16) 0.0445(12) Uani 1 1 d D U . . .
H2A H 0.643521 0.028949 0.352720 0.053 Uiso 1 1 d DR U . B .
H2B H 0.791507 0.105179 0.352512 0.053 Uiso 1 1 d DR U . . .
H2C H 0.637406 0.157036 0.344432 0.053 Uiso 1 1 d DR U . . .
N1 N 0.4442(4) 0.2029(4) 0.45342(12) 0.0546(10) Uani 1 1 d . . . . .
Os1 Os 0.59285(2) 0.28218(2) 0.37460(2) 0.03511(6) Uani 1 1 d . U . . .
P1 P 0.45944(10) 0.33778(9) 0.32625(3) 0.0363(2) Uani 1 1 d . . . . .
P2 P 0.76189(10) 0.39088(9) 0.36109(3) 0.0397(3) Uani 1 1 d . . . . .
Se1 Se 0.53339(5) 0.41522(4) 0.42780(2) 0.04846(12) Uani 1 1 d . . . . .
Se2' Se 0.6944(8) 0.1496(7) 0.4229(2) 0.095(2) Uani 0.317(5) 1 d . U P B 3
Se2 Se 0.6903(2) 0.14601(16) 0.42269(6) 0.0447(5) Uani 0.683(5) 1 d . U P B 4
H1B H 0.468(4) 0.196(3) 0.3898(9) 0.058(8) Uiso 1 1 d D U . . .
C48 C 0.3439(9) 0.7758(8) 0.4483(3) 0.215(6) Uani 1 1 d D U . . .
H48A H 0.379424 0.794528 0.473211 0.322 Uiso 1 1 calc R U . . .
H48B H 0.398848 0.795316 0.427924 0.322 Uiso 1 1 calc R U . . .
H48C H 0.327023 0.695738 0.447334 0.322 Uiso 1 1 calc R U . . .
C42 C 0.233371 0.838514 0.443057 0.152 Uani 1 1 d D U . . .
C43 C 0.143163 0.838928 0.470924 0.146 Uani 1 1 d D U . . .
H43 H 0.153465 0.798267 0.494032 0.176 Uiso 1 1 calc R U . . .
C44 C 0.037558 0.900117 0.464253 0.165 Uani 1 1 d . U . . .
H44 H -0.022798 0.900393 0.482897 0.197 Uiso 1 1 calc R U . . .
C45 C 0.022161 0.960892 0.429717 0.144 Uani 1 1 d . U . . .
H45 H -0.048496 1.001832 0.425255 0.173 Uiso 1 1 calc R U . . .
C46 C 0.112369 0.960479 0.401850 0.153 Uani 1 1 d . U . . .
H46 H 0.102067 1.001141 0.378743 0.183 Uiso 1 1 calc R U . . .
C47 C 0.217974 0.899291 0.408520 0.134 Uani 1 1 d D U . . .
H47 H 0.278329 0.899015 0.389875 0.161 Uiso 1 1 calc R U . . .


_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
C1 N1 1.371(6) . ?
C1 C2 1.400(7) . ?
C1 Se1 1.865(5) . ?
C2 C3 1.358(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(7) . ?
C6 C11 1.402(6) . ?
C6 P1 1.845(4) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.355(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.387(7) . ?
C12 C17 1.395(6) . ?
C12 P1 1.842(5) . ?
C13 C14 1.388(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.390(6) . ?
C18 C23 1.398(6) . ?
C18 P1 1.835(4) . ?
C19 C20 1.395(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.372(7) . ?
C24 C29 1.401(7) . ?
C24 P2 1.848(5) . ?
C25 C26 1.394(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.350(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.376(14) . ?
C30 C31 1.410(14) . ?
C30 P2 1.836(5) . ?
C31 C32 1.381(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.414(15) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C30' C31' 1.396(11) . ?
C30' C35' 1.405(11) . ?
C30' P2 1.836(5) . ?
C31' C32' 1.385(12) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.364(12) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.414(12) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.401(12) . ?
C34' H34' 0.9300 . ?
C35' H35' 0.9300 . ?
C36 C37 1.377(7) . ?
C36 C41 1.383(7) . ?
C36 P2 1.853(4) . ?
C37 C38 1.385(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.397(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
B1 N1 1.552(7) . ?
B1 Se2 2.053(7) . ?
B1 Se2' 2.098(11) . ?
B1 Os1 2.375(6) . ?
B1 H1A 1.0719 . ?
B1 H1B 1.176(19) . ?
B2 Se2 2.078(6) . ?
B2 Se2' 2.094(10) . ?
B2 Os1 2.380(5) . ?
B2 H2A 1.1368 . ?
B2 H2B 1.1426 . ?
B2 H2C 1.0788 . ?
Os1 P1 2.3003(11) . ?
Os1 P2 2.3185(12) . ?
Os1 Se1 2.4950(5) . ?
Os1 Se2' 2.527(8) . ?
Os1 Se2 2.529(2) . ?
Os1 H2C 1.8671 . ?
Os1 H1B 1.80(5) . ?
C48 C42 1.438(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.5(5) . . ?
N1 C1 Se1 121.0(3) . . ?
C2 C1 Se1 120.4(4) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N1 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
N1 C5 H5 118.9 . . ?
C7 C6 C11 117.2(4) . . ?
C7 C6 P1 125.7(4) . . ?
C11 C6 P1 117.2(4) . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 121.1(5) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C13 C12 C17 117.2(4) . . ?
C13 C12 P1 122.3(4) . . ?
C17 C12 P1 120.5(4) . . ?
C12 C13 C14 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.5(5) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 117.0(4) . . ?
C19 C18 P1 121.5(3) . . ?
C23 C18 P1 121.5(3) . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 121.6(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
C25 C24 C29 117.8(5) . . ?
C25 C24 P2 120.9(4) . . ?
C29 C24 P2 121.2(4) . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C35 C30 C31 119.6(8) . . ?
C35 C30 P2 126.8(7) . . ?
C31 C30 P2 113.4(7) . . ?
C32 C31 C30 119.8(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.7(10) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 118.8(10) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C30 C35 C34 120.2(10) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31' C30' C35' 119.1(7) . . ?
C31' C30' P2 126.5(6) . . ?
C35' C30' P2 114.4(6) . . ?
C32' C31' C30' 120.4(8) . . ?
C32' C31' H31' 119.8 . . ?
C30' C31' H31' 119.8 . . ?
C33' C32' C31' 121.2(8) . . ?
C33' C32' H32' 119.4 . . ?
C31' C32' H32' 119.4 . . ?
C32' C33' C34' 120.0(8) . . ?
C32' C33' H33' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C35' C34' C33' 119.2(8) . . ?
C35' C34' H34' 120.4 . . ?
C33' C34' H34' 120.4 . . ?
C34' C35' C30' 120.2(8) . . ?
C34' C35' H35' 119.9 . . ?
C30' C35' H35' 119.9 . . ?
C37 C36 C41 118.6(4) . . ?
C37 C36 P2 122.4(4) . . ?
C41 C36 P2 119.0(4) . . ?
C36 C37 C38 121.2(6) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 119.9(5) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
N1 B1 Se2 112.5(4) . . ?
N1 B1 Se2' 111.9(4) . . ?
N1 B1 Os1 113.3(3) . . ?
Se2 B1 Os1 69.22(18) . . ?
Se2' B1 Os1 68.5(3) . . ?
N1 B1 H1A 104.8 . . ?
Se2 B1 H1A 116.4 . . ?
Se2' B1 H1A 117.6 . . ?
Os1 B1 H1A 135.4 . . ?
N1 B1 H1B 107(2) . . ?
Se2 B1 H1B 114(2) . . ?
Se2' B1 H1B 114(2) . . ?
Os1 B1 H1B 47(2) . . ?
H1A B1 H1B 100.9 . . ?
Se2 B2 Os1 68.72(15) . . ?
Se2' B2 Os1 68.4(3) . . ?
Se2 B2 H2A 118.5 . . ?
Se2' B2 H2A 120.1 . . ?
Os1 B2 H2A 121.0 . . ?
Se2 B2 H2B 111.0 . . ?
Se2' B2 H2B 109.7 . . ?
Os1 B2 H2B 121.1 . . ?
H2A B2 H2B 110.1 . . ?
Se2 B2 H2C 116.7 . . ?
Se2' B2 H2C 116.7 . . ?
Os1 B2 H2C 49.4 . . ?
H2A B2 H2C 87.6 . . ?
H2B B2 H2C 111.0 . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 B1 122.4(4) . . ?
C5 N1 B1 118.8(5) . . ?
P1 Os1 P2 102.33(4) . . ?
P1 Os1 B1 111.84(16) . . ?
P2 Os1 B1 145.79(16) . . ?
P1 Os1 B2 115.62(14) . . ?
P2 Os1 B2 93.43(14) . . ?
B1 Os1 B2 73.7(2) . . ?
P1 Os1 Se1 100.02(3) . . ?
P2 Os1 Se1 91.22(3) . . ?
B1 Os1 Se1 81.48(15) . . ?
B2 Os1 Se1 142.03(13) . . ?
P1 Os1 Se2' 157.4(2) . . ?
P2 Os1 Se2' 96.67(19) . . ?
B1 Os1 Se2' 50.6(2) . . ?
B2 Os1 Se2' 50.4(2) . . ?
Se1 Os1 Se2' 91.61(19) . . ?
P1 Os1 Se2 156.03(6) . . ?
P2 Os1 Se2 98.00(6) . . ?
B1 Os1 Se2 49.37(16) . . ?
B2 Os1 Se2 49.98(14) . . ?
Se1 Os1 Se2 92.06(5) . . ?
P1 Os1 H2C 89.9 . . ?
P2 Os1 H2C 96.0 . . ?
B1 Os1 H2C 86.0 . . ?
B2 Os1 H2C 26.0 . . ?
Se1 Os1 H2C 166.3 . . ?
Se2' Os1 H2C 76.0 . . ?
Se2 Os1 H2C 75.4 . . ?
P1 Os1 H1B 83.1(7) . . ?
P2 Os1 H1B 174.3(8) . . ?
B1 Os1 H1B 28.7(7) . . ?
B2 Os1 H1B 85.6(14) . . ?
Se1 Os1 H1B 86.1(14) . . ?
Se2' Os1 H1B 78.4(8) . . ?
Se2 Os1 H1B 77.1(8) . . ?
H2C Os1 H1B 85.6 . . ?
C18 P1 C12 100.3(2) . . ?
C18 P1 C6 103.4(2) . . ?
C12 P1 C6 99.9(2) . . ?
C18 P1 Os1 119.11(15) . . ?
C12 P1 Os1 111.67(15) . . ?
C6 P1 Os1 119.29(15) . . ?
C30' P2 C24 101.1(2) . . ?
C30 P2 C24 101.1(2) . . ?
C30' P2 C36 100.4(2) . . ?
C30 P2 C36 100.4(2) . . ?
C24 P2 C36 102.9(2) . . ?
C30' P2 Os1 111.95(16) . . ?
C30 P2 Os1 111.95(16) . . ?
C24 P2 Os1 120.34(16) . . ?
C36 P2 Os1 117.19(16) . . ?
C1 Se1 Os1 101.21(16) . . ?
B2 Se2' B1 85.8(4) . . ?
B2 Se2' Os1 61.2(2) . . ?
B1 Se2' Os1 61.0(3) . . ?
B1 Se2 B2 87.3(2) . . ?
B1 Se2 Os1 61.40(17) . . ?
B2 Se2 Os1 61.30(14) . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C48 122.3(5) . . ?
C47 C42 C48 117.7(5) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.9(9) . . . . ?
Se1 C1 C2 C3 -179.3(5) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 N1 1.2(10) . . . . ?
C11 C6 C7 C8 1.3(8) . . . . ?
P1 C6 C7 C8 180.0(5) . . . . ?
C6 C7 C8 C9 -0.9(10) . . . . ?
C7 C8 C9 C10 -0.2(10) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
C9 C10 C11 C6 -0.4(9) . . . . ?
C7 C6 C11 C10 -0.6(8) . . . . ?
P1 C6 C11 C10 -179.4(4) . . . . ?
C17 C12 C13 C14 1.5(8) . . . . ?
P1 C12 C13 C14 178.4(4) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 1.7(9) . . . . ?
C15 C16 C17 C12 -0.6(8) . . . . ?
C13 C12 C17 C16 -0.9(7) . . . . ?
P1 C12 C17 C16 -177.9(4) . . . . ?
C23 C18 C19 C20 1.7(7) . . . . ?
P1 C18 C19 C20 -176.2(4) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 C20 C21 C22 0.3(9) . . . . ?
C20 C21 C22 C23 1.2(8) . . . . ?
C21 C22 C23 C18 -1.3(8) . . . . ?
C19 C18 C23 C22 -0.1(7) . . . . ?
P1 C18 C23 C22 177.8(4) . . . . ?
C29 C24 C25 C26 -2.4(8) . . . . ?
P2 C24 C25 C26 178.3(4) . . . . ?
C24 C25 C26 C27 2.8(8) . . . . ?
C25 C26 C27 C28 -1.1(10) . . . . ?
C26 C27 C28 C29 -0.9(12) . . . . ?
C27 C28 C29 C24 1.3(12) . . . . ?
C25 C24 C29 C28 0.4(10) . . . . ?
P2 C24 C29 C28 179.7(6) . . . . ?
C35 C30 C31 C32 -4(4) . . . . ?
P2 C30 C31 C32 -178(2) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C31 C32 C33 C34 -4(4) . . . . ?
C32 C33 C34 C35 8(3) . . . . ?
C31 C30 C35 C34 7(4) . . . . ?
P2 C30 C35 C34 -179.3(16) . . . . ?
C33 C34 C35 C30 -9(4) . . . . ?
C35' C30' C31' C32' 0(3) . . . . ?
P2 C30' C31' C32' -177.7(13) . . . . ?
C30' C31' C32' C33' 0(3) . . . . ?
C31' C32' C33' C34' 0(2) . . . . ?
C32' C33' C34' C35' -1(2) . . . . ?
C33' C34' C35' C30' 2(2) . . . . ?
C31' C30' C35' C34' -1(2) . . . . ?
P2 C30' C35' C34' 177.0(13) . . . . ?
C41 C36 C37 C38 0.3(7) . . . . ?
P2 C36 C37 C38 179.2(4) . . . . ?
C36 C37 C38 C39 -1.4(8) . . . . ?
C37 C38 C39 C40 1.1(9) . . . . ?
C38 C39 C40 C41 0.3(9) . . . . ?
C37 C36 C41 C40 1.1(7) . . . . ?
P2 C36 C41 C40 -177.8(4) . . . . ?
C39 C40 C41 C36 -1.5(8) . . . . ?
C2 C1 N1 C5 -0.8(7) . . . . ?
Se1 C1 N1 C5 -179.6(4) . . . . ?
C2 C1 N1 B1 -177.9(5) . . . . ?
Se1 C1 N1 B1 3.4(7) . . . . ?
C4 C5 N1 C1 -0.7(8) . . . . ?
C4 C5 N1 B1 176.5(6) . . . . ?
Se2 B1 N1 C1 68.8(6) . . . . ?
Se2' B1 N1 C1 67.7(6) . . . . ?
Os1 B1 N1 C1 -7.3(6) . . . . ?
Se2 B1 N1 C5 -108.2(5) . . . . ?
Se2' B1 N1 C5 -109.3(5) . . . . ?
Os1 B1 N1 C5 175.6(4) . . . . ?
C19 C18 P1 C12 -16.7(4) . . . . ?
C23 C18 P1 C12 165.5(4) . . . . ?
C19 C18 P1 C6 -119.5(4) . . . . ?
C23 C18 P1 C6 62.7(4) . . . . ?
C19 C18 P1 Os1 105.4(4) . . . . ?
C23 C18 P1 Os1 -72.4(4) . . . . ?
C13 C12 P1 C18 -81.1(4) . . . . ?
C17 C12 P1 C18 95.8(4) . . . . ?
C13 C12 P1 C6 24.6(5) . . . . ?
C17 C12 P1 C6 -158.5(4) . . . . ?
C13 C12 P1 Os1 151.7(4) . . . . ?
C17 C12 P1 Os1 -31.4(4) . . . . ?
C7 C6 P1 C18 -5.6(5) . . . . ?
C11 C6 P1 C18 173.1(4) . . . . ?
C7 C6 P1 C12 -108.8(5) . . . . ?
C11 C6 P1 C12 69.9(4) . . . . ?
C7 C6 P1 Os1 129.4(4) . . . . ?
C11 C6 P1 Os1 -51.9(4) . . . . ?
C31' C30' P2 C24 -25.9(13) . . . . ?
C35' C30' P2 C24 156.2(10) . . . . ?
C31' C30' P2 C36 -131.5(13) . . . . ?
C35' C30' P2 C36 50.7(10) . . . . ?
C31' C30' P2 Os1 103.4(13) . . . . ?
C35' C30' P2 Os1 -74.5(10) . . . . ?
C35 C30 P2 C24 161.8(17) . . . . ?
C31 C30 P2 C24 -24.4(18) . . . . ?
C35 C30 P2 C36 56.3(17) . . . . ?
C31 C30 P2 C36 -130.0(18) . . . . ?
C35 C30 P2 Os1 -68.8(17) . . . . ?
C31 C30 P2 Os1 104.9(18) . . . . ?
C25 C24 P2 C30' 110.2(4) . . . . ?
C29 C24 P2 C30' -69.1(5) . . . . ?
C25 C24 P2 C30 110.2(4) . . . . ?
C29 C24 P2 C30 -69.1(5) . . . . ?
C25 C24 P2 C36 -146.3(4) . . . . ?
C29 C24 P2 C36 34.4(5) . . . . ?
C25 C24 P2 Os1 -13.6(5) . . . . ?
C29 C24 P2 Os1 167.1(4) . . . . ?
C37 C36 P2 C30' 26.7(4) . . . . ?
C41 C36 P2 C30' -154.4(4) . . . . ?
C37 C36 P2 C30 26.7(4) . . . . ?
C41 C36 P2 C30 -154.4(4) . . . . ?
C37 C36 P2 C24 -77.3(4) . . . . ?
C41 C36 P2 C24 101.5(4) . . . . ?
C37 C36 P2 Os1 148.2(3) . . . . ?
C41 C36 P2 Os1 -33.0(4) . . . . ?
N1 C1 Se1 Os1 2.0(4) . . . . ?
C2 C1 Se1 Os1 -176.7(4) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C48 C42 C43 C44 -179.4(4) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C48 C42 C47 C46 179.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Se1 0.93 3.09 3.814(6) 135.7 3_666 yes
C35'^b H35'^b Se1 0.93 3.14 3.852(14) 134.3 . yes
C2 H2 Se1 0.93 3.09 3.814(6) 135.7 3_666 yes

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_dg31
_database_code_depnum_ccdc_archive 'CCDC 2481057'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C28 H23 Cl N2 Os P Se2'
_chemical_formula_sum            'C28 H23 Cl N2 Os P Se2'
_chemical_formula_weight         802.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.1253(9)
_cell_length_b                   18.0329(10)
_cell_length_c                   12.3810(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.515(3)
_cell_angle_gamma                90
_cell_volume                     2706.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    7.580
_shelx_estimated_absorpt_T_min   0.253
_shelx_estimated_absorpt_T_max   0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77166
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6722
_reflns_number_gt                5825
_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 APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2019/2 (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)+(0.0206P)²+2.1410P] 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         6722
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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
C1 C 0.6025(3) 0.27118(18) 0.1064(3) 0.0373(7) Uani 1 1 d . . . . .
H1 H 0.562757 0.226567 0.093097 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7145(3) 0.2711(2) 0.0977(3) 0.0446(8) Uani 1 1 d . . . . .
H2 H 0.752610 0.226847 0.080533 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7707(3) 0.3361(2) 0.1141(3) 0.0543(10) Uani 1 1 d . . . . .
H3 H 0.848340 0.337379 0.105736 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7156(3) 0.3997(2) 0.1427(3) 0.0521(10) Uani 1 1 d . . . . .
H4 H 0.754110 0.444998 0.154384 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6038(3) 0.39568(18) 0.1537(3) 0.0376(7) Uani 1 1 d . . . . .
C6 C 0.2129(3) 0.41070(15) 0.3897(2) 0.0293(6) Uani 1 1 d . . . . .
C7 C 0.3101(3) 0.43099(16) 0.4451(3) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.378442 0.429423 0.409473 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3068(4) 0.45350(18) 0.5525(3) 0.0467(9) Uani 1 1 d . . . . .
H8 H 0.372917 0.468236 0.589392 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2091(4) 0.4546(2) 0.6054(3) 0.0548(11) Uani 1 1 d . . . . .
H9 H 0.208056 0.468746 0.679230 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1118(4) 0.4351(2) 0.5518(3) 0.0506(10) Uani 1 1 d . . . . .
H10 H 0.043997 0.436416 0.588538 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1134(3) 0.41374(17) 0.4446(3) 0.0395(8) Uani 1 1 d . . . . .
H11 H 0.046394 0.400987 0.407710 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2998(3) 0.28358(18) -0.0076(3) 0.0368(7) Uani 1 1 d . . . . .
C13 C 0.2622(4) 0.2338(2) -0.0855(3) 0.0567(11) Uani 1 1 d . . . . .
H13 H 0.243411 0.250097 -0.156613 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2528(4) 0.1607(2) -0.0577(3) 0.0690(14) Uani 1 1 d . . . . .
H14 H 0.227100 0.125699 -0.109973 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2804(4) 0.13729(19) 0.0462(3) 0.0563(11) Uani 1 1 d . . . . .
H15 H 0.275155 0.086394 0.065150 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3154(3) 0.18888(17) 0.1213(3) 0.0373(7) Uani 1 1 d . . . . .
H16 H 0.333268 0.173450 0.193036 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1228(2) 0.30569(15) 0.2359(2) 0.0260(6) Uani 1 1 d . . . . .
C18 C 0.1171(3) 0.25526(17) 0.3202(2) 0.0334(7) Uani 1 1 d . . . . .
H18 H 0.154085 0.265698 0.387029 0.040 Uiso 1 1 calc R U . . .
C19 C 0.0584(3) 0.19005(18) 0.3080(3) 0.0437(8) Uani 1 1 d . . . . .
H19 H 0.053886 0.156385 0.366739 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0063(3) 0.17390(19) 0.2107(3) 0.0462(9) Uani 1 1 d . . . . .
H20 H -0.035090 0.129411 0.202676 0.055 Uiso 1 1 calc R U . . .
C21 C 0.0141(3) 0.22210(19) 0.1252(3) 0.0430(8) Uani 1 1 d . . . . .
H21 H -0.020424 0.210177 0.057583 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0720(3) 0.28793(17) 0.1370(2) 0.0326(7) Uani 1 1 d . . . . .
H22 H 0.077042 0.321027 0.077663 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1393(3) 0.46378(15) 0.1880(2) 0.0275(6) Uani 1 1 d . . . . .
C24 C 0.0247(3) 0.46596(17) 0.1790(3) 0.0371(7) Uani 1 1 d . . . . .
H24 H -0.017474 0.423750 0.197917 0.045 Uiso 1 1 calc R U . . .
C25 C -0.0279(3) 0.53010(18) 0.1423(3) 0.0425(8) Uani 1 1 d . . . . .
H25 H -0.106023 0.530922 0.134305 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0315(3) 0.59186(17) 0.1175(3) 0.0390(8) Uani 1 1 d . . . . .
H26 H -0.005332 0.635704 0.093982 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1446(3) 0.59039(17) 0.1269(3) 0.0404(8) Uani 1 1 d . . . . .
H27 H 0.185952 0.633416 0.110109 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1986(3) 0.52634(16) 0.1606(3) 0.0354(7) Uani 1 1 d . . . . .
H28 H 0.276893 0.525379 0.164968 0.042 Uiso 1 1 calc R U . . .
N1 N 0.5475(2) 0.33227(14) 0.1331(2) 0.0316(6) Uani 1 1 d . . . . .
N2 N 0.3248(2) 0.26102(13) 0.0947(2) 0.0290(5) Uani 1 1 d . . . . .
P1 P 0.21580(6) 0.38512(4) 0.24625(6) 0.02438(15) Uani 1 1 d . . . . .
Cl1 Cl 0.43037(7) 0.28379(4) 0.33398(6) 0.03642(17) Uani 1 1 d . . . . .
Se1 Se 0.49871(3) 0.46548(2) 0.20542(3) 0.04279(9) Uani 1 1 d . . . . .
Se2 Se 0.32393(3) 0.38678(2) -0.01368(3) 0.03758(8) Uani 1 1 d . . . . .
Os1 Os 0.38422(2) 0.35468(2) 0.17830(2) 0.02554(4) 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
C1 N1 1.334(4) . ?
C1 C2 1.364(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(4) . ?
C5 Se1 1.913(3) . ?
C6 C7 1.397(4) . ?
C6 C11 1.400(5) . ?
C6 P1 1.837(3) . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N2 1.356(4) . ?
C12 C13 1.386(5) . ?
C12 Se2 1.886(3) . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 N2 1.348(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 C22 1.393(4) . ?
C17 P1 1.826(3) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.385(4) . ?
C23 C24 1.391(4) . ?
C23 P1 1.833(3) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N1 Os1 2.110(3) . ?
N2 Os1 2.098(2) . ?
P1 Os1 2.2958(8) . ?
Cl1 Os1 2.3676(8) . ?
Se1 Os1 2.4510(3) . ?
Se2 Os1 2.5351(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 Se1 106.3(2) . . ?
C4 C5 Se1 132.0(3) . . ?
C7 C6 C11 118.5(3) . . ?
C7 C6 P1 120.2(2) . . ?
C11 C6 P1 121.2(2) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
N2 C12 C13 121.1(3) . . ?
N2 C12 Se2 107.6(2) . . ?
C13 C12 Se2 131.3(3) . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N2 C16 C15 120.9(3) . . ?
N2 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 P1 120.3(2) . . ?
C22 C17 P1 120.0(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P1 117.8(2) . . ?
C24 C23 P1 123.2(2) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Os1 134.7(2) . . ?
C5 N1 Os1 105.1(2) . . ?
C16 N2 C12 120.0(3) . . ?
C16 N2 Os1 133.3(2) . . ?
C12 N2 Os1 106.52(19) . . ?
C17 P1 C23 105.91(13) . . ?
C17 P1 C6 103.73(13) . . ?
C23 P1 C6 99.44(13) . . ?
C17 P1 Os1 109.91(9) . . ?
C23 P1 Os1 119.13(10) . . ?
C6 P1 Os1 117.05(11) . . ?
C5 Se1 Os1 78.33(10) . . ?
C12 Se2 Os1 77.18(10) . . ?
N2 Os1 N1 91.56(10) . . ?
N2 Os1 P1 94.37(7) . . ?
N1 Os1 P1 173.06(7) . . ?
N2 Os1 Cl1 92.16(7) . . ?
N1 Os1 Cl1 84.79(7) . . ?
P1 Os1 Cl1 91.38(3) . . ?
N2 Os1 Se1 155.43(7) . . ?
N1 Os1 Se1 70.16(7) . . ?
P1 Os1 Se1 105.13(2) . . ?
Cl1 Os1 Se1 101.99(2) . . ?
N2 Os1 Se2 68.56(7) . . ?
N1 Os1 Se2 92.55(7) . . ?
P1 Os1 Se2 92.97(2) . . ?
Cl1 Os1 Se2 160.50(2) . . ?
Se1 Os1 Se2 95.195(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.8(5) . . . . ?
C1 C2 C3 C4 2.3(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 N1 -2.7(6) . . . . ?
C3 C4 C5 Se1 172.6(3) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
P1 C6 C7 C8 177.2(2) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C6 0.8(5) . . . . ?
C7 C6 C11 C10 -1.1(5) . . . . ?
P1 C6 C11 C10 -178.2(3) . . . . ?
N2 C12 C13 C14 -1.3(6) . . . . ?
Se2 C12 C13 C14 179.9(4) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 N2 -1.1(6) . . . . ?
C22 C17 C18 C19 -2.7(5) . . . . ?
P1 C17 C18 C19 -171.5(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C22 -1.6(6) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C18 C17 C22 C21 2.1(5) . . . . ?
P1 C17 C22 C21 170.9(3) . . . . ?
C28 C23 C24 C25 0.5(5) . . . . ?
P1 C23 C24 C25 174.6(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C24 C23 C28 C27 1.2(5) . . . . ?
P1 C23 C28 C27 -173.2(2) . . . . ?
C26 C27 C28 C23 -1.7(5) . . . . ?
C2 C1 N1 C5 -1.0(5) . . . . ?
C2 C1 N1 Os1 -168.9(3) . . . . ?
C4 C5 N1 C1 3.2(5) . . . . ?
Se1 C5 N1 C1 -173.1(2) . . . . ?
C4 C5 N1 Os1 174.4(3) . . . . ?
Se1 C5 N1 Os1 -2.0(2) . . . . ?
C15 C16 N2 C12 -0.2(5) . . . . ?
C15 C16 N2 Os1 -174.9(3) . . . . ?
C13 C12 N2 C16 1.4(5) . . . . ?
Se2 C12 N2 C16 -179.6(2) . . . . ?
C13 C12 N2 Os1 177.4(3) . . . . ?
Se2 C12 N2 Os1 -3.5(2) . . . . ?
C18 C17 P1 C23 -139.4(2) . . . . ?
C22 C17 P1 C23 52.0(3) . . . . ?
C18 C17 P1 C6 -35.2(3) . . . . ?
C22 C17 P1 C6 156.2(2) . . . . ?
C18 C17 P1 Os1 90.7(2) . . . . ?
C22 C17 P1 Os1 -77.9(2) . . . . ?
C28 C23 P1 C17 -164.1(2) . . . . ?
C24 C23 P1 C17 21.8(3) . . . . ?
C28 C23 P1 C6 88.6(3) . . . . ?
C24 C23 P1 C6 -85.5(3) . . . . ?
C28 C23 P1 Os1 -39.7(3) . . . . ?
C24 C23 P1 Os1 146.1(2) . . . . ?
C7 C6 P1 C17 138.9(2) . . . . ?
C11 C6 P1 C17 -44.1(3) . . . . ?
C7 C6 P1 C23 -112.1(2) . . . . ?
C11 C6 P1 C23 64.9(3) . . . . ?
C7 C6 P1 Os1 17.7(3) . . . . ?
C11 C6 P1 Os1 -165.4(2) . . . . ?
N2 C12 Se2 Os1 2.9(2) . . . . ?
C13 C12 Se2 Os1 -178.2(4) . . . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_Faneesha_B4B3
_database_code_depnum_ccdc_archive 'CCDC 2466500'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C10 H21 B7 N2 Os Se2'
_chemical_formula_sum            'C10 H21 B7 N2 Os Se2'
_chemical_formula_weight         593.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   12.7281(8)
_cell_length_b                   9.4036(6)
_cell_length_c                   15.1331(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.480(2)
_cell_angle_gamma                90
_cell_volume                     1775.04(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.7129
_cell_measurement_theta_max      26.3834

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.4807
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    11.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.4560
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54399
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         26.389
_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             3628
_reflns_number_gt                3207
_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 APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     geom
_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         3628
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0333
_refine_ls_wR_factor_gt          0.0327
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_refine_ls_shift/su_max          0.002
_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
C1 C 0.4090(2) 0.6714(2) 0.64698(15) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.4650(2) 0.6818(2) 0.73674(15) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.438034 0.635448 0.783390 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5577(2) 0.7580(3) 0.75717(15) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.593985 0.767661 0.818107 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5992(2) 0.8222(2) 0.68788(16) 0.0242(6) Uani 1 1 d . . . . .
H4 H 0.663952 0.875284 0.700997 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5447(2) 0.8068(2) 0.60122(16) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.572966 0.849180 0.553936 0.024 Uiso 1 1 calc R U . . .
C6 C 0.12634(19) 0.3843(3) 0.32469(14) 0.0178(5) Uani 1 1 d . . . . .
C7 C 0.0700(2) 0.2673(3) 0.28006(15) 0.0224(5) Uani 1 1 d . . . . .
H7 H 0.019431 0.217539 0.306948 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0885(2) 0.2257(3) 0.19735(15) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.053072 0.144588 0.168005 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1594(2) 0.3028(3) 0.15692(15) 0.0251(6) Uani 1 1 d . . . . .
H9 H 0.171508 0.276639 0.099163 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2111(2) 0.4168(2) 0.20154(14) 0.0203(5) Uani 1 1 d . . . . .
H10 H 0.258919 0.470303 0.173747 0.024 Uiso 1 1 calc R U . . .
B1 B 0.1254(2) 0.8445(3) 0.52345(19) 0.0205(6) Uani 1 1 d . . . . .
B2 B 0.2444(2) 0.8940(3) 0.49590(17) 0.0176(6) Uani 1 1 d . . . . .
B3 B 0.2099(2) 0.8778(3) 0.38086(18) 0.0217(6) Uani 1 1 d . . . . .
B4 B 0.1323(2) 0.9797(3) 0.44176(19) 0.0247(6) Uani 1 1 d . . . . .
B5 B 0.3921(2) 0.7179(3) 0.47999(16) 0.0175(6) Uani 1 1 d . . . . .
B6 B 0.3572(2) 0.5347(3) 0.43763(17) 0.0201(6) Uani 1 1 d . . . . .
B7 B 0.2661(2) 0.5801(3) 0.33409(17) 0.0181(6) Uani 1 1 d . . . . .
N1 N 0.45086(15) 0.7325(2) 0.58016(12) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.19621(16) 0.45591(19) 0.28481(11) 0.0159(4) Uani 1 1 d . . . . .
Os01 Os 0.22309(2) 0.66803(2) 0.45618(2) 0.01290(4) Uani 1 1 d . . . . .
Se1 Se 0.27568(2) 0.58303(2) 0.61661(2) 0.01952(6) Uani 1 1 d . . . . .
Se2 Se 0.10500(2) 0.44636(2) 0.43720(2) 0.01736(6) Uani 1 1 d . . . . .
H1A H 0.056(2) 0.907(3) 0.4613(16) 0.026 Uiso 1 1 d . U . . .
H1B H 0.101(2) 0.860(3) 0.5859(17) 0.025(7) Uiso 1 1 d . . . . .
H2A H 0.318(2) 0.958(3) 0.5316(15) 0.022(7) Uiso 1 1 d . . . . .
H3A H 0.253(2) 0.919(3) 0.3295(17) 0.031(7) Uiso 1 1 d . . . . .
H4A H 0.122(2) 1.099(3) 0.4473(18) 0.046 Uiso 1 1 d . U . . .
H5A H 0.430(3) 0.789(3) 0.439(2) 0.046 Uiso 1 1 d . U . . .
H6A H 0.359(2) 0.444(3) 0.4742(18) 0.035(8) Uiso 1 1 d . . . . .
H7A H 0.285(2) 0.645(3) 0.2890(17) 0.021(7) Uiso 1 1 d . . . . .
H11A H 0.099(2) 0.729(3) 0.4937(18) 0.037(8) Uiso 1 1 d . . . . .
H13A H 0.163(2) 0.746(3) 0.3566(17) 0.032(7) Uiso 1 1 d . . . . .
H34A H 0.106(2) 0.921(3) 0.3596(18) 0.041(8) Uiso 1 1 d . . . . .
H56A H 0.436(2) 0.605(3) 0.4534(16) 0.026(7) Uiso 1 1 d . . . . .
H67A H 0.360(2) 0.520(3) 0.3636(18) 0.039 Uiso 1 1 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
C1 N1 1.360(3) . ?
C1 C2 1.406(3) . ?
C1 Se1 1.863(2) . ?
C2 C3 1.362(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.364(3) . ?
C5 N1 1.366(3) . ?
C6 N2 1.350(3) . ?
C6 C7 1.410(3) . ?
C6 Se2 1.870(2) . ?
C7 C8 1.376(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.364(3) . ?
C10 N2 1.362(3) . ?
B1 B2 1.713(4) . ?
B1 B4 1.788(4) . ?
B1 Os01 2.416(3) . ?
B2 B4 1.701(4) . ?
B2 B3 1.715(4) . ?
B2 Os01 2.210(3) . ?
B3 B4 1.762(4) . ?
B3 Os01 2.268(3) . ?
B5 N1 1.557(3) . ?
B5 B6 1.860(4) . ?
B5 Os01 2.160(3) . ?
B6 B7 1.805(4) . ?
B6 Os01 2.181(3) . ?
B7 N2 1.564(3) . ?
B7 Os01 2.191(3) . ?
Os01 Se1 2.5167(3) . ?
Os01 Se2 2.5524(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.4(2) . . ?
N1 C1 Se1 118.51(16) . . ?
C2 C1 Se1 122.07(19) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 119.7(2) . . ?
C5 C4 C3 118.6(2) . . ?
C4 C5 N1 122.2(2) . . ?
N2 C6 C7 119.5(2) . . ?
N2 C6 Se2 118.62(17) . . ?
C7 C6 Se2 121.83(19) . . ?
C8 C7 C6 119.6(2) . . ?
C7 C8 C9 119.7(2) . . ?
C10 C9 C8 118.9(2) . . ?
C9 C10 N2 121.9(2) . . ?
B2 B1 B4 58.08(16) . . ?
B2 B1 Os01 61.98(13) . . ?
B4 B1 Os01 95.56(16) . . ?
B4 B2 B3 62.10(17) . . ?
B4 B2 B1 63.15(17) . . ?
B3 B2 B1 99.4(2) . . ?
B4 B2 Os01 106.18(16) . . ?
B3 B2 Os01 69.28(13) . . ?
B1 B2 Os01 74.83(14) . . ?
B2 B3 B4 58.54(16) . . ?
B2 B3 Os01 65.70(13) . . ?
B4 B3 Os01 101.71(16) . . ?
B2 B4 B3 59.36(16) . . ?
B2 B4 B1 58.77(17) . . ?
B3 B4 B1 94.9(2) . . ?
N1 B5 B6 116.9(2) . . ?
N1 B5 Os01 116.81(17) . . ?
B6 B5 Os01 65.19(13) . . ?
B7 B6 B5 98.53(18) . . ?
B7 B6 Os01 65.90(13) . . ?
B5 B6 Os01 64.06(12) . . ?
N2 B7 B6 116.3(2) . . ?
N2 B7 Os01 118.05(18) . . ?
B6 B7 Os01 65.31(12) . . ?
C1 N1 C5 119.76(19) . . ?
C1 N1 B5 120.2(2) . . ?
C5 N1 B5 120.0(2) . . ?
C6 N2 C10 120.3(2) . . ?
C6 N2 B7 121.47(19) . . ?
C10 N2 B7 118.2(2) . . ?
B5 Os01 B6 50.76(11) . . ?
B5 Os01 B7 79.35(10) . . ?
B6 Os01 B7 48.78(10) . . ?
B5 Os01 B2 71.44(10) . . ?
B6 Os01 B2 122.06(11) . . ?
B7 Os01 B2 123.69(10) . . ?
B5 Os01 B3 82.34(11) . . ?
B6 Os01 B3 114.64(12) . . ?
B7 Os01 B3 84.86(10) . . ?
B2 Os01 B3 45.03(9) . . ?
B5 Os01 B1 111.06(10) . . ?
B6 Os01 B1 158.52(10) . . ?
B7 Os01 B1 148.25(10) . . ?
B2 Os01 B1 43.19(10) . . ?
B3 Os01 B1 67.76(10) . . ?
B5 Os01 Se1 80.98(7) . . ?
B6 Os01 Se1 82.93(7) . . ?
B7 Os01 Se1 129.09(7) . . ?
B2 Os01 Se1 92.77(6) . . ?
B3 Os01 Se1 137.73(7) . . ?
B1 Os01 Se1 82.65(7) . . ?
B5 Os01 Se2 137.77(8) . . ?
B6 Os01 Se2 88.54(8) . . ?
B7 Os01 Se2 80.62(7) . . ?
B2 Os01 Se2 148.58(8) . . ?
B3 Os01 Se2 132.13(7) . . ?
B1 Os01 Se2 105.51(7) . . ?
Se1 Os01 Se2 83.501(8) . . ?
C1 Se1 Os01 98.66(7) . . ?
C6 Se2 Os01 99.70(8) . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_DG9FN
_database_code_depnum_ccdc_archive 'CCDC 2466501'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C46 H38 N2 Os P2 Se2'
_chemical_formula_sum            'C46 H38 N2 Os P2 Se2'
_chemical_formula_weight         1028.84

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'
Se Se -0.0929 2.2259 '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/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                   19.9615(18)
_cell_length_b                   17.6882(17)
_cell_length_c                   11.2486(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.367(3)
_cell_angle_gamma                90
_cell_volume                     3954.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    269(2)
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      24.3

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.182
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      269(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105792
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             105792
_reflns_number_gt                60323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+4.9619P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         105792
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.4220(6) 0.1149(5) 0.7154(11) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.410568 0.125299 0.634960 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4800(7) 0.1464(7) 0.7731(14) 0.059(4) Uani 1 1 d . . . . .
H2 H 0.507483 0.177428 0.731921 0.071 Uiso 1 1 calc R U . . .
C3 C 0.4964(7) 0.1306(8) 0.8943(15) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.535661 0.150115 0.933812 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4542(7) 0.0859(7) 0.9552(12) 0.062(4) Uani 1 1 d . . . . .
H4 H 0.463322 0.076843 1.036570 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3979(6) 0.0550(5) 0.8916(10) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.4234(6) -0.1164(6) 0.7568(12) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.414266 -0.126437 0.834837 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4794(7) -0.1466(7) 0.7156(14) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.508162 -0.176985 0.764775 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4930(8) -0.1315(9) 0.5988(17) 0.084(5) Uani 1 1 d . . . . .
H8 H 0.531211 -0.151920 0.569790 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4509(7) -0.0872(7) 0.5270(13) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.459667 -0.077062 0.448869 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3943(6) -0.0575(6) 0.5734(10) 0.039(3) Uani 1 1 d . . . . .
C11 C 0.2642(5) 0.1921(5) 0.7232(9) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.2590(6) 0.2488(5) 0.6396(9) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.232825 0.241645 0.567625 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2928(7) 0.3169(6) 0.6617(11) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.290241 0.353619 0.602373 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3286(7) 0.3311(6) 0.7650(12) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.350215 0.377376 0.777951 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3333(6) 0.2758(6) 0.8534(10) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.357771 0.284703 0.926518 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3009(6) 0.2073(5) 0.8311(9) 0.033(3) Uani 1 1 d . . . . .
H16 H 0.304006 0.170379 0.890283 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1662(5) 0.1038(5) 0.5756(9) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.0974(6) 0.0872(5) 0.5714(10) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.078239 0.076428 0.641689 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0579(6) 0.0868(6) 0.4646(11) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.012250 0.076396 0.464163 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0843(7) 0.1015(6) 0.3587(11) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.057025 0.100373 0.287023 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1518(7) 0.1178(6) 0.3605(10) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.170093 0.128340 0.289203 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1927(6) 0.1189(5) 0.4660(9) 0.032(3) Uani 1 1 d . . . . .
H22 H 0.238292 0.129739 0.465112 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1643(5) 0.1198(5) 0.8274(10) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.1672(5) 0.0791(5) 0.9323(9) 0.032(3) Uani 1 1 d . . . . .
H24 H 0.194958 0.036835 0.942197 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1287(6) 0.1010(6) 1.0237(11) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.131379 0.073217 1.094130 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0876(6) 0.1616(6) 1.0121(11) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.062168 0.175606 1.073754 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0839(6) 0.2029(6) 0.9058(12) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.056011 0.245031 0.896376 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1216(6) 0.1814(6) 0.8150(10) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.118294 0.208772 0.744064 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1623(5) -0.1194(5) 0.5719(9) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.1596(6) -0.0752(5) 0.4692(9) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.185320 -0.031404 0.468408 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1180(7) -0.0964(6) 0.3660(11) 0.053(4) Uani 1 1 d . . . . .
H31 H 0.116430 -0.066552 0.297760 0.063 Uiso 1 1 calc R U . . .
C32 C 0.0804(7) -0.1600(6) 0.3661(11) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.053316 -0.173874 0.297843 0.060 Uiso 1 1 calc R U . . .
C33 C 0.0822(7) -0.2049(6) 0.4681(12) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.056206 -0.248609 0.468066 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1224(6) -0.1844(6) 0.5690(10) 0.040(3) Uani 1 1 d . . . . .
H34 H 0.123077 -0.214550 0.636886 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2621(5) -0.1926(5) 0.7092(9) 0.029(3) Uani 1 1 d . . . . .
C36 C 0.2988(6) -0.2080(5) 0.6129(10) 0.035(3) Uani 1 1 d . . . . .
H36 H 0.302229 -0.171462 0.554338 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3304(6) -0.2778(6) 0.6035(10) 0.042(3) Uani 1 1 d . . . . .
H37 H 0.355212 -0.287637 0.539234 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3245(6) -0.3329(6) 0.6912(11) 0.048(3) Uani 1 1 d . . . . .
H38 H 0.346159 -0.379210 0.686551 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2867(7) -0.3181(6) 0.7835(11) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.281731 -0.354999 0.840870 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2559(6) -0.2488(5) 0.7925(9) 0.037(3) Uani 1 1 d . . . . .
H40 H 0.230368 -0.239709 0.856120 0.045 Uiso 1 1 calc R U . . .
C41 C 0.1645(5) -0.1001(5) 0.8228(9) 0.028(2) Uani 1 1 d . . . . .
C42 C 0.1901(6) -0.1160(5) 0.9394(10) 0.034(3) Uani 1 1 d . . . . .
H42 H 0.234998 -0.130254 0.953721 0.040 Uiso 1 1 calc R U . . .
C43 C 0.1512(7) -0.1113(6) 1.0349(11) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.169626 -0.122787 1.111766 0.057 Uiso 1 1 calc R U . . .
C44 C 0.0849(7) -0.0894(6) 1.0147(11) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.057950 -0.086268 1.077536 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0594(6) -0.0723(6) 0.9008(11) 0.043(3) Uani 1 1 d . . . . .
H45 H 0.014996 -0.056142 0.886929 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0984(5) -0.0786(5) 0.8054(10) 0.035(3) Uani 1 1 d . . . . .
H46 H 0.079436 -0.068019 0.728551 0.042 Uiso 1 1 calc R U . . .
N1 N 0.3829(4) 0.0706(4) 0.7728(8) 0.031(2) Uani 1 1 d . . . . .
N2 N 0.3815(4) -0.0730(4) 0.6884(8) 0.031(2) Uani 1 1 d . . . . .
P1 P 0.22231(14) 0.09794(13) 0.7130(2) 0.0238(6) Uani 1 1 d . . . . .
P2 P 0.22131(14) -0.09811(13) 0.7034(2) 0.0234(6) Uani 1 1 d . . . . .
Se1 Se 0.33042(6) -0.00767(6) 0.94342(9) 0.0353(3) Uani 1 1 d . . . . .
Se2 Se 0.32641(6) 0.00525(6) 0.50355(9) 0.0355(3) Uani 1 1 d . . . . .
Os2 Os 0.29788(2) -0.00063(2) 0.71907(3) 0.02316(15) 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
C1 N1 1.317(12) . ?
C1 C2 1.391(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(15) . ?
C4 H4 0.9300 . ?
C5 N1 1.371(13) . ?
C5 Se1 1.878(10) . ?
C6 N2 1.328(13) . ?
C6 C7 1.358(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.39(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(15) . ?
C9 H9 0.9300 . ?
C10 N2 1.370(13) . ?
C10 Se2 1.867(11) . ?
C11 C12 1.373(13) . ?
C11 C16 1.385(14) . ?
C11 P1 1.861(9) . ?
C12 C13 1.391(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.330(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.400(14) . ?
C17 C22 1.412(13) . ?
C17 P1 1.826(10) . ?
C18 C19 1.373(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.380(14) . ?
C23 C28 1.382(13) . ?
C23 P1 1.851(10) . ?
C24 C25 1.395(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.348(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(15) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.392(14) . ?
C29 C34 1.397(13) . ?
C29 P2 1.842(11) . ?
C30 C31 1.413(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.352(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.379(13) . ?
C35 C36 1.389(14) . ?
C35 P2 1.859(9) . ?
C36 C37 1.395(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.400(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(13) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.369(14) . ?
C41 C42 1.390(15) . ?
C41 P2 1.838(10) . ?
C42 C43 1.387(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.368(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N1 Os2 2.154(8) . ?
N2 Os2 2.156(8) . ?
P1 Os2 2.302(2) . ?
P2 Os2 2.300(2) . ?
Se1 Os2 2.5494(11) . ?
Se2 Os2 2.5438(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.0(12) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 118.9(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.9(13) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.2(13) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.1(10) . . ?
N1 C5 Se1 108.9(8) . . ?
C4 C5 Se1 130.0(10) . . ?
N2 C6 C7 121.6(12) . . ?
N2 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 119.1(13) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 120.4(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.3(13) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.5(11) . . ?
N2 C10 Se2 108.9(7) . . ?
C9 C10 Se2 130.5(10) . . ?
C12 C11 C16 117.3(9) . . ?
C12 C11 P1 127.4(8) . . ?
C16 C11 P1 115.2(7) . . ?
C11 C12 C13 120.4(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 122.2(11) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.0(10) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.1(11) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C16 C15 121.9(10) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C22 117.2(10) . . ?
C18 C17 P1 122.6(8) . . ?
C22 C17 P1 119.9(8) . . ?
C19 C18 C17 120.7(11) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 121.6(12) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.8(12) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 121.1(11) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 120.6(11) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C28 118.4(10) . . ?
C24 C23 P1 120.4(8) . . ?
C28 C23 P1 120.9(8) . . ?
C23 C24 C25 120.2(10) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 121.5(11) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.7(11) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 120.1(11) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 121.1(11) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C30 C29 C34 117.7(10) . . ?
C30 C29 P2 121.6(8) . . ?
C34 C29 P2 120.5(8) . . ?
C29 C30 C31 120.4(10) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.2(11) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.8(11) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.6(11) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C40 C35 C36 118.5(9) . . ?
C40 C35 P2 127.2(8) . . ?
C36 C35 P2 114.2(7) . . ?
C35 C36 C37 120.5(10) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 119.6(11) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 119.4(10) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.6(11) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 121.3(10) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C46 C41 C42 117.1(10) . . ?
C46 C41 P2 122.8(8) . . ?
C42 C41 P2 119.7(8) . . ?
C43 C42 C41 122.4(11) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 119.2(12) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 119.1(11) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.2(12) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 121.0(11) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C1 N1 C5 120.9(10) . . ?
C1 N1 Os2 134.2(8) . . ?
C5 N1 Os2 104.5(6) . . ?
C6 N2 C10 120.0(9) . . ?
C6 N2 Os2 135.0(8) . . ?
C10 N2 Os2 104.3(6) . . ?
C17 P1 C23 101.7(5) . . ?
C17 P1 C11 103.8(4) . . ?
C23 P1 C11 94.4(4) . . ?
C17 P1 Os2 114.6(3) . . ?
C23 P1 Os2 126.1(3) . . ?
C11 P1 Os2 112.7(3) . . ?
C41 P2 C29 101.0(5) . . ?
C41 P2 C35 104.8(4) . . ?
C29 P2 C35 95.2(4) . . ?
C41 P2 Os2 114.1(3) . . ?
C29 P2 Os2 125.9(3) . . ?
C35 P2 Os2 112.7(3) . . ?
C5 Se1 Os2 77.8(4) . . ?
C10 Se2 Os2 78.1(3) . . ?
N1 Os2 N2 77.9(3) . . ?
N1 Os2 P2 163.8(2) . . ?
N2 Os2 P2 93.5(2) . . ?
N1 Os2 P1 93.5(2) . . ?
N2 Os2 P1 163.6(2) . . ?
P2 Os2 P1 97.85(8) . . ?
N1 Os2 Se2 90.2(2) . . ?
N2 Os2 Se2 68.1(2) . . ?
P2 Os2 Se2 99.43(7) . . ?
P1 Os2 Se2 98.35(7) . . ?
N1 Os2 Se1 68.3(2) . . ?
N2 Os2 Se1 90.0(2) . . ?
P2 Os2 Se1 98.37(7) . . ?
P1 Os2 Se1 99.89(7) . . ?
Se2 Os2 Se1 152.42(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 -0.3(18) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 N1 -2.6(19) . . . . ?
C3 C4 C5 Se1 179.9(10) . . . . ?
N2 C6 C7 C8 0(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 N2 0(2) . . . . ?
C8 C9 C10 Se2 179.5(11) . . . . ?
C16 C11 C12 C13 3.3(16) . . . . ?
P1 C11 C12 C13 178.8(8) . . . . ?
C11 C12 C13 C14 -2.9(19) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 0.5(18) . . . . ?
C12 C11 C16 C15 -2.0(16) . . . . ?
P1 C11 C16 C15 -178.1(8) . . . . ?
C14 C15 C16 C11 0.1(17) . . . . ?
C22 C17 C18 C19 -0.7(14) . . . . ?
P1 C17 C18 C19 -175.1(8) . . . . ?
C17 C18 C19 C20 0.9(16) . . . . ?
C18 C19 C20 C21 -0.8(17) . . . . ?
C19 C20 C21 C22 0.6(17) . . . . ?
C20 C21 C22 C17 -0.5(16) . . . . ?
C18 C17 C22 C21 0.5(14) . . . . ?
P1 C17 C22 C21 175.1(7) . . . . ?
C28 C23 C24 C25 -1.2(17) . . . . ?
P1 C23 C24 C25 172.9(8) . . . . ?
C23 C24 C25 C26 0.5(18) . . . . ?
C24 C25 C26 C27 0.0(19) . . . . ?
C25 C26 C27 C28 0.3(19) . . . . ?
C26 C27 C28 C23 -1.1(19) . . . . ?
C24 C23 C28 C27 1.5(18) . . . . ?
P1 C23 C28 C27 -172.6(9) . . . . ?
C34 C29 C30 C31 -0.4(16) . . . . ?
P2 C29 C30 C31 174.6(9) . . . . ?
C29 C30 C31 C32 -0.1(19) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 -0.1(19) . . . . ?
C32 C33 C34 C29 -0.3(18) . . . . ?
C30 C29 C34 C33 0.6(16) . . . . ?
P2 C29 C34 C33 -174.4(9) . . . . ?
C40 C35 C36 C37 -2.2(16) . . . . ?
P2 C35 C36 C37 -178.0(9) . . . . ?
C35 C36 C37 C38 0.6(17) . . . . ?
C36 C37 C38 C39 1.3(18) . . . . ?
C37 C38 C39 C40 -1.7(19) . . . . ?
C36 C35 C40 C39 1.9(17) . . . . ?
P2 C35 C40 C39 177.0(9) . . . . ?
C38 C39 C40 C35 0.0(19) . . . . ?
C46 C41 C42 C43 0.6(15) . . . . ?
P2 C41 C42 C43 173.8(8) . . . . ?
C41 C42 C43 C44 -0.7(16) . . . . ?
C42 C43 C44 C45 -0.5(17) . . . . ?
C43 C44 C45 C46 1.7(17) . . . . ?
C42 C41 C46 C45 0.7(14) . . . . ?
P2 C41 C46 C45 -172.3(8) . . . . ?
C44 C45 C46 C41 -1.9(16) . . . . ?
C2 C1 N1 C5 0.7(15) . . . . ?
C2 C1 N1 Os2 -170.7(8) . . . . ?
C4 C5 N1 C1 0.7(15) . . . . ?
Se1 C5 N1 C1 178.7(7) . . . . ?
C4 C5 N1 Os2 174.4(9) . . . . ?
Se1 C5 N1 Os2 -7.6(7) . . . . ?
C7 C6 N2 C10 -0.2(17) . . . . ?
C7 C6 N2 Os2 -168.8(9) . . . . ?
C9 C10 N2 C6 0.3(16) . . . . ?
Se2 C10 N2 C6 -179.5(8) . . . . ?
C9 C10 N2 Os2 172.0(10) . . . . ?
Se2 C10 N2 Os2 -7.8(8) . . . . ?
C18 C17 P1 C23 -29.6(9) . . . . ?
C22 C17 P1 C23 156.2(7) . . . . ?
C18 C17 P1 C11 -127.1(8) . . . . ?
C22 C17 P1 C11 58.6(8) . . . . ?
C18 C17 P1 Os2 109.6(8) . . . . ?
C22 C17 P1 Os2 -64.7(8) . . . . ?
C24 C23 P1 C17 137.7(9) . . . . ?
C28 C23 P1 C17 -48.3(10) . . . . ?
C24 C23 P1 C11 -117.2(9) . . . . ?
C28 C23 P1 C11 56.7(10) . . . . ?
C24 C23 P1 Os2 5.1(11) . . . . ?
C28 C23 P1 Os2 179.1(8) . . . . ?
C12 C11 P1 C17 -6.4(10) . . . . ?
C16 C11 P1 C17 169.1(8) . . . . ?
C12 C11 P1 C23 -109.6(10) . . . . ?
C16 C11 P1 C23 65.9(9) . . . . ?
C12 C11 P1 Os2 118.1(9) . . . . ?
C16 C11 P1 Os2 -66.3(8) . . . . ?
C46 C41 P2 C29 -32.3(9) . . . . ?
C42 C41 P2 C29 154.9(7) . . . . ?
C46 C41 P2 C35 -130.7(9) . . . . ?
C42 C41 P2 C35 56.5(9) . . . . ?
C46 C41 P2 Os2 105.5(8) . . . . ?
C42 C41 P2 Os2 -67.2(8) . . . . ?
C30 C29 P2 C41 130.2(9) . . . . ?
C34 C29 P2 C41 -55.1(9) . . . . ?
C30 C29 P2 C35 -123.6(9) . . . . ?
C34 C29 P2 C35 51.1(9) . . . . ?
C30 C29 P2 Os2 -0.7(10) . . . . ?
C34 C29 P2 Os2 174.0(7) . . . . ?
C40 C35 P2 C41 -5.7(11) . . . . ?
C36 C35 P2 C41 169.6(8) . . . . ?
C40 C35 P2 C29 -108.6(10) . . . . ?
C36 C35 P2 C29 66.7(9) . . . . ?
C40 C35 P2 Os2 119.0(9) . . . . ?
C36 C35 P2 Os2 -65.7(8) . . . . ?
N1 C5 Se1 Os2 6.4(6) . . . . ?
C4 C5 Se1 Os2 -175.9(12) . . . . ?
N2 C10 Se2 Os2 6.5(6) . . . . ?
C9 C10 Se2 Os2 -173.2(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Se2 0.93 3.01 3.497(12) 114.4 . yes
C6 H6 Se1 0.93 3.01 3.505(12) 114.5 . yes
C22 H22 Se2 0.93 2.83 3.336(10) 115.7 . yes
C24 H24 Se1 0.93 2.82 3.592(11) 141.8 . yes
C30 H30 Se2 0.93 2.88 3.609(12) 136.1 . yes
C42 H42 Se1 0.93 2.90 3.390(10) 114.6 . yes
C1 H1 Se2 0.93 3.01 3.497(12) 114.4 . yes
C6 H6 Se1 0.93 3.01 3.505(12) 114.5 . yes
C22 H22 Se2 0.93 2.83 3.336(10) 115.7 . yes
C24 H24 Se1 0.93 2.82 3.592(11) 141.8 . yes
C30 H30 Se2 0.93 2.88 3.609(12) 136.1 . yes
C42 H42 Se1 0.93 2.90 3.390(10) 114.6 . yes

_refine_diff_density_max         2.779
_refine_diff_density_min         -3.744
_refine_diff_density_rms         0.172

####################################################################### 
# 
# 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_dg1fn2
_database_code_depnum_ccdc_archive 'CCDC 2481059'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C41 H34 Cl2 N Os P2 Se'
_chemical_formula_sum            'C41 H34 Cl2 N Os P2 Se'
_chemical_formula_weight         942.69

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'
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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5636(5)
_cell_length_b                   15.3610(8)
_cell_length_c                   25.2268(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.93
_cell_angle_gamma                90
_cell_volume                     3638.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    156(2)
_cell_measurement_reflns_used    8312
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.3

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.771
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_process_details   
;   
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      156(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed microfocus tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex3 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69815
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7566
_reflns_number_gt                6501
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+9.9750P] 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         7566
_refine_ls_number_parameters     867
_refine_ls_number_restraints     2440
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      0.899
_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
C1 C 0.6295(6) 0.4736(4) 0.2505(3) 0.0219(12) Uani 0.9718(9) 1 d D U P A 1
C2 C 0.7521(7) 0.5194(4) 0.2515(3) 0.0263(13) Uani 0.9718(9) 1 d D U P A 1
H2 H 0.839554 0.490192 0.251399 0.032 Uiso 0.9718(9) 1 calc R U P A 1
C3 C 0.7464(7) 0.6092(4) 0.2526(3) 0.0355(16) Uani 0.9718(9) 1 d D U P A 1
H3 H 0.830872 0.642240 0.253573 0.043 Uiso 0.9718(9) 1 calc R U P A 1
C4 C 0.6140(7) 0.6528(4) 0.2524(3) 0.0337(15) Uani 0.9718(9) 1 d D U P A 1
H4 H 0.607597 0.714563 0.252424 0.040 Uiso 0.9718(9) 1 calc R U P A 1
C5 C 0.4967(6) 0.6013(3) 0.2520(3) 0.0255(13) Uani 0.9718(9) 1 d D U P A 1
H5 H 0.407794 0.628620 0.252470 0.031 Uiso 0.9718(9) 1 calc R U P A 1
C6 C 0.3637(7) 0.5146(4) 0.1268(3) 0.0230(14) Uani 0.9718(9) 1 d D U P A 1
C7 C 0.5079(7) 0.5180(5) 0.1249(3) 0.0298(16) Uani 0.9718(9) 1 d D U P A 1
H7 H 0.566328 0.467941 0.132971 0.036 Uiso 0.9718(9) 1 calc R U P A 1
C8 C 0.5657(9) 0.5968(5) 0.1107(3) 0.044(2) Uani 0.9718(9) 1 d D U P A 1
H8 H 0.664278 0.599842 0.109493 0.053 Uiso 0.9718(9) 1 calc R U P A 1
C9 C 0.4833(10) 0.6685(5) 0.0988(4) 0.049(2) Uani 0.9718(9) 1 d D U P A 1
H9 H 0.523837 0.720749 0.088391 0.059 Uiso 0.9718(9) 1 calc R U P A 1
C10 C 0.3422(10) 0.6661(5) 0.1017(3) 0.045(2) Uani 0.9718(9) 1 d D U P A 1
H10 H 0.285650 0.717091 0.094326 0.054 Uiso 0.9718(9) 1 calc R U P A 1
C11 C 0.2806(7) 0.5886(4) 0.1156(3) 0.0326(16) Uani 0.9718(9) 1 d D U P A 1
H11 H 0.182304 0.586794 0.117375 0.039 Uiso 0.9718(9) 1 calc R U P A 1
C12 C 0.3656(6) 0.3272(4) 0.1189(3) 0.0220(14) Uani 0.9718(9) 1 d D U P A 1
C13 C 0.4042(7) 0.3403(5) 0.0684(3) 0.0292(15) Uani 0.9718(9) 1 d D U P A 1
H13 H 0.397483 0.396662 0.052533 0.035 Uiso 0.9718(9) 1 calc R U P A 1
C14 C 0.4527(8) 0.2700(5) 0.0416(3) 0.0373(18) Uani 0.9718(9) 1 d D U P A 1
H14 H 0.480738 0.278542 0.007833 0.045 Uiso 0.9718(9) 1 calc R U P A 1
C15 C 0.4597(7) 0.1874(5) 0.0646(3) 0.0340(17) Uani 0.9718(9) 1 d D U P A 1
H15 H 0.489793 0.139347 0.045875 0.041 Uiso 0.9718(9) 1 calc R U P A 1
C16 C 0.4238(7) 0.1750(5) 0.1137(3) 0.0292(17) Uani 0.9718(9) 1 d D U P A 1
H16 H 0.430786 0.118576 0.129420 0.035 Uiso 0.9718(9) 1 calc R U P A 1
C17 C 0.3769(6) 0.2445(4) 0.1411(3) 0.0251(15) Uani 0.9718(9) 1 d D U P A 1
H17 H 0.352347 0.235146 0.175393 0.030 Uiso 0.9718(9) 1 calc R U P A 1
C18 C 0.1054(6) 0.4143(4) 0.1217(2) 0.0208(13) Uani 0.9718(9) 1 d D U P A 1
C19 C 0.0688(7) 0.4199(5) 0.0656(3) 0.0325(15) Uani 0.9718(9) 1 d D U P A 1
H19 H 0.141321 0.427386 0.044983 0.039 Uiso 0.9718(9) 1 calc R U P A 1
C20 C -0.0713(8) 0.4148(5) 0.0399(3) 0.0394(18) Uani 0.9718(9) 1 d D U P A 1
H20 H -0.095187 0.419063 0.001645 0.047 Uiso 0.9718(9) 1 calc R U P A 1
C21 C -0.1782(7) 0.4034(5) 0.0699(3) 0.0340(17) Uani 0.9718(9) 1 d D U P A 1
H21 H -0.274897 0.399991 0.052058 0.041 Uiso 0.9718(9) 1 calc R U P A 1
C22 C -0.1440(7) 0.3971(5) 0.1251(3) 0.0337(17) Uani 0.9718(9) 1 d D U P A 1
H22 H -0.217114 0.389050 0.145408 0.040 Uiso 0.9718(9) 1 calc R U P A 1
C23 C -0.0033(6) 0.4023(4) 0.1512(3) 0.0245(15) Uani 0.9718(9) 1 d D U P A 1
H23 H 0.019782 0.397802 0.189402 0.029 Uiso 0.9718(9) 1 calc R U P A 1
C24 C 0.4868(6) 0.5106(4) 0.3739(2) 0.0185(13) Uani 0.9718(9) 1 d D U P A 1
C25 C 0.6346(7) 0.5081(4) 0.3787(3) 0.0225(14) Uani 0.9718(9) 1 d D U P A 1
H25 H 0.679851 0.455144 0.372174 0.027 Uiso 0.9718(9) 1 calc R U P A 1
C26 C 0.7153(7) 0.5819(5) 0.3928(3) 0.0345(16) Uani 0.9718(9) 1 d D U P A 1
H26 H 0.815702 0.579154 0.395610 0.041 Uiso 0.9718(9) 1 calc R U P A 1
C27 C 0.6538(8) 0.6585(5) 0.4028(3) 0.0367(19) Uani 0.9718(9) 1 d D U P A 1
H27 H 0.711017 0.708618 0.412564 0.044 Uiso 0.9718(9) 1 calc R U P A 1
C28 C 0.5070(8) 0.6631(5) 0.3986(3) 0.0376(19) Uani 0.9718(9) 1 d D U P A 1
H28 H 0.463476 0.716156 0.406086 0.045 Uiso 0.9718(9) 1 calc R U P A 1
C29 C 0.4248(7) 0.5901(4) 0.3836(3) 0.0295(15) Uani 0.9718(9) 1 d D U P A 1
H29 H 0.324242 0.593941 0.379737 0.035 Uiso 0.9718(9) 1 calc R U P A 1
C30 C 0.2251(6) 0.4202(4) 0.3781(2) 0.0210(13) Uani 0.9718(9) 1 d D U P A 1
C31 C 0.0911(6) 0.3991(4) 0.3484(3) 0.0230(14) Uani 0.9718(9) 1 d D U P A 1
H31 H 0.080061 0.386385 0.310994 0.028 Uiso 0.9718(9) 1 calc R U P A 1
C32 C -0.0259(7) 0.3967(4) 0.3734(3) 0.0296(16) Uani 0.9718(9) 1 d D U P A 1
H32 H -0.116683 0.381930 0.352916 0.035 Uiso 0.9718(9) 1 calc R U P A 1
C33 C -0.0123(7) 0.4153(5) 0.4276(3) 0.0298(15) Uani 0.9718(9) 1 d D U P A 1
H33 H -0.093284 0.413130 0.444362 0.036 Uiso 0.9718(9) 1 calc R U P A 1
C34 C 0.1193(8) 0.4371(5) 0.4574(3) 0.0332(17) Uani 0.9718(9) 1 d D U P A 1
H34 H 0.129228 0.449733 0.494826 0.040 Uiso 0.9718(9) 1 calc R U P A 1
C35 C 0.2380(7) 0.4407(4) 0.4326(3) 0.0293(16) Uani 0.9718(9) 1 d D U P A 1
H35 H 0.328079 0.457190 0.452966 0.035 Uiso 0.9718(9) 1 calc R U P A 1
C36 C 0.4806(7) 0.3247(4) 0.3823(3) 0.0235(14) Uani 0.9718(9) 1 d D U P A 1
C37 C 0.4866(7) 0.2441(4) 0.3560(3) 0.0251(15) Uani 0.9718(9) 1 d D U P A 1
H37 H 0.440802 0.237816 0.319306 0.030 Uiso 0.9718(9) 1 calc R U P A 1
C38 C 0.5577(7) 0.1751(5) 0.3828(3) 0.0303(17) Uani 0.9718(9) 1 d D U P A 1
H38 H 0.563539 0.121833 0.364196 0.036 Uiso 0.9718(9) 1 calc R U P A 1
C39 C 0.6218(8) 0.1821(5) 0.4371(3) 0.0371(17) Uani 0.9718(9) 1 d D U P A 1
H39 H 0.668524 0.133346 0.455780 0.045 Uiso 0.9718(9) 1 calc R U P A 1
C340 C 0.6166(8) 0.2598(5) 0.4632(3) 0.0389(18) Uani 0.9718(9) 1 d D U P A 1
H340 H 0.661391 0.265208 0.500021 0.047 Uiso 0.9718(9) 1 calc R U P A 1
C41 C 0.5463(8) 0.3311(5) 0.4362(3) 0.0356(17) Uani 0.9718(9) 1 d D U P A 1
H41 H 0.543285 0.384657 0.454829 0.043 Uiso 0.9718(9) 1 calc R U P A 1
Cl1 Cl 0.20849(15) 0.28986(8) 0.24921(7) 0.0225(3) Uani 0.9718(9) 1 d D U P A 1
Cl2 Cl 0.17005(15) 0.52653(9) 0.25078(8) 0.0248(3) Uani 0.9718(9) 1 d D U P A 1
N1 N 0.5016(5) 0.5146(3) 0.2511(2) 0.0221(10) Uani 0.9718(9) 1 d D U P A 1
Os1 Os 0.34736(2) 0.41762(2) 0.25021(2) 0.01595(6) Uani 0.9718(9) 1 d D U P A 1
P1 P 0.29384(16) 0.41713(11) 0.15399(6) 0.0178(3) Uani 0.9718(9) 1 d D U P A 1
P2 P 0.38386(16) 0.41713(11) 0.34646(6) 0.0178(3) Uani 0.9718(9) 1 d D U P A 1
Se1 Se 0.59284(6) 0.35284(4) 0.24977(3) 0.02222(13) Uani 0.9718(9) 1 d D U P A
1
C1' C 1.133(4) 0.468(2) 0.254(3) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
C2' C 1.257(4) 0.514(3) 0.260(4) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H2' H 1.345093 0.484865 0.260533 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C3' C 1.251(6) 0.603(3) 0.263(4) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
H3' H 1.336819 0.635832 0.267044 0.043 Uiso 0.0282(9) 1 calc R U P A 2
C4' C 1.119(7) 0.648(3) 0.262(5) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H4' H 1.114843 0.710057 0.264507 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C5' C 1.000(6) 0.597(2) 0.257(4) 0.037(4) Uani 0.0282(9) 1 d D U P A 2
H5' H 0.910465 0.624303 0.255659 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C6' C 0.871(6) 0.512(3) 0.128(2) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
C7' C 1.018(7) 0.517(5) 0.132(3) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H7' H 1.075504 0.466603 0.139539 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C8' C 1.081(10) 0.598(6) 0.126(4) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H8' H 1.180972 0.602352 0.129521 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C9' C 1.000(13) 0.671(5) 0.116(6) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H9' H 1.043917 0.725685 0.112178 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C10' C 0.856(13) 0.667(4) 0.112(6) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H10' H 0.799578 0.717759 0.104339 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C11' C 0.789(9) 0.586(4) 0.117(4) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
H11' H 0.688950 0.583640 0.114083 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C12' C 0.872(7) 0.324(4) 0.1202(19) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
C13' C 0.894(9) 0.334(5) 0.067(2) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H13' H 0.891180 0.390522 0.051456 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C14' C 0.919(11) 0.262(7) 0.037(3) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H14' H 0.933879 0.268929 0.000622 0.045 Uiso 0.0282(9) 1 calc R U P A 2
C15' C 0.923(14) 0.179(6) 0.059(5) 0.037(7) Uani 0.0282(9) 1 d D U P A 2
H15' H 0.939964 0.129314 0.038447 0.045 Uiso 0.0282(9) 1 calc R U P A 2
C16' C 0.902(16) 0.168(4) 0.110(5) 0.037(7) Uani 0.0282(9) 1 d D U P A 2
H16' H 0.904178 0.111710 0.125697 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C17' C 0.876(13) 0.240(4) 0.141(3) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H17' H 0.861393 0.231471 0.176941 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C18' C 0.610(4) 0.409(5) 0.1208(18) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
C19' C 0.576(7) 0.409(5) 0.0646(19) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H19' H 0.649525 0.404978 0.044272 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C20' C 0.436(8) 0.416(7) 0.038(3) 0.037(7) Uani 0.0282(9) 1 d D U P A 2
H20' H 0.414355 0.416190 -0.000040 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C21' C 0.328(7) 0.423(9) 0.068(4) 0.037(7) Uani 0.0282(9) 1 d D U P A 2
H21' H 0.231491 0.427379 0.049743 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C22' C 0.360(5) 0.423(10) 0.123(4) 0.037(7) Uani 0.0282(9) 1 d D U P A 2
H22' H 0.285539 0.427044 0.143405 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C23' C 0.500(5) 0.416(8) 0.150(3) 0.036(6) Uani 0.0282(9) 1 d D U P A 2
H23' H 0.521374 0.415584 0.188389 0.043 Uiso 0.0282(9) 1 calc R U P A 2
C24' C 0.982(6) 0.508(3) 0.375(2) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
C25' C 1.130(6) 0.508(5) 0.379(3) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H25' H 1.176358 0.457094 0.369657 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C26' C 1.208(9) 0.582(6) 0.394(4) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
H26' H 1.308261 0.581311 0.396148 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C27' C 1.145(12) 0.657(6) 0.407(6) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H27' H 1.200800 0.707005 0.418146 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C28' C 0.999(12) 0.658(5) 0.405(6) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H28' H 0.953733 0.709740 0.413718 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C29' C 0.919(9) 0.585(4) 0.389(4) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
H29' H 0.818600 0.586104 0.387273 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C30' C 0.721(5) 0.412(5) 0.3764(18) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
C31' C 0.590(5) 0.389(5) 0.345(3) 0.036(6) Uani 0.0282(9) 1 d D U P A 2
H31' H 0.585052 0.371764 0.308435 0.043 Uiso 0.0282(9) 1 calc R U P A 2
C32' C 0.468(6) 0.390(7) 0.367(4) 0.035(7) Uani 0.0282(9) 1 d D U P A 2
H32' H 0.378951 0.374071 0.345062 0.042 Uiso 0.0282(9) 1 calc R U P A 2
C33' C 0.473(8) 0.415(8) 0.420(4) 0.036(7) Uani 0.0282(9) 1 d D U P A 2
H33' H 0.388916 0.415470 0.434481 0.043 Uiso 0.0282(9) 1 calc R U P A 2
C34' C 0.602(10) 0.438(9) 0.451(3) 0.036(7) Uani 0.0282(9) 1 d D U P A 2
H34' H 0.606075 0.454487 0.487803 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C35' C 0.727(8) 0.436(7) 0.430(2) 0.036(6) Uani 0.0282(9) 1 d D U P A 2
H35' H 0.814919 0.452478 0.451658 0.043 Uiso 0.0282(9) 1 calc R U P A 2
C36' C 0.981(7) 0.321(3) 0.3811(18) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
C37' C 0.989(9) 0.242(4) 0.353(3) 0.036(5) Uani 0.0282(9) 1 d D U P A 2
H37' H 0.939972 0.236358 0.317032 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C38' C 1.066(11) 0.173(4) 0.378(4) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H38' H 1.069504 0.120590 0.359030 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C39' C 1.138(13) 0.180(6) 0.432(4) 0.037(7) Uani 0.0282(9) 1 d D U P A 2
H39' H 1.191292 0.132214 0.448649 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C40' C 1.132(14) 0.257(7) 0.459(3) 0.036(7) Uani 0.0282(9) 1 d D U P A 2
H40' H 1.181105 0.261703 0.495263 0.044 Uiso 0.0282(9) 1 calc R U P A 2
C41' C 1.054(11) 0.327(5) 0.434(2) 0.037(6) Uani 0.0282(9) 1 d D U P A 2
H41' H 1.050628 0.379573 0.453574 0.044 Uiso 0.0282(9) 1 calc R U P A 2
Cl1' Cl 0.705(4) 0.2901(19) 0.2496(18) 0.032(7) Uani 0.0282(9) 1 d D U P A 2
Cl2' Cl 0.673(4) 0.526(2) 0.2496(19) 0.035(7) Uani 0.0282(9) 1 d D U P A 2
N1' N 1.005(3) 0.5107(18) 0.2529(19) 0.037(5) Uani 0.0282(9) 1 d D U P A 2
Os1' Os 0.8479(9) 0.4158(7) 0.2502(5) 0.033(3) Uani 0.0282(9) 1 d D U P A 2
P1' P 0.798(4) 0.414(2) 0.1542(8) 0.037(4) Uani 0.0282(9) 1 d D U P A 2
P2' P 0.883(4) 0.415(2) 0.3465(8) 0.036(4) Uani 0.0282(9) 1 d D U P A 2
Se1' Se 1.0929(18) 0.3470(14) 0.2521(12) 0.040(4) Uani 0.0282(9) 1 d D U P A 2


_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
C1 C2 1.363(8) . ?
C1 N1 1.378(7) . ?
C1 Se1 1.888(6) . ?
C2 C3 1.381(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.432(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.333(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.385(9) . ?
C6 C7 1.390(9) . ?
C6 P1 1.825(6) . ?
C7 C8 1.404(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.355(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.384(9) . ?
C12 C13 1.407(9) . ?
C12 P1 1.842(6) . ?
C13 C14 1.399(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(9) . ?
C18 C23 1.400(9) . ?
C18 P1 1.833(6) . ?
C19 C20 1.376(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.396(8) . ?
C24 C29 1.399(9) . ?
C24 P2 1.804(6) . ?
C25 C26 1.380(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.360(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.392(9) . ?
C30 C31 1.394(9) . ?
C30 P2 1.845(6) . ?
C31 C32 1.385(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.388(9) . ?
C36 C37 1.411(9) . ?
C36 P2 1.837(6) . ?
C37 C38 1.367(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(11) . ?
C38 H38 0.9500 . ?
C39 C340 1.369(10) . ?
C39 H39 0.9500 . ?
C340 C41 1.394(10) . ?
C340 H340 0.9500 . ?
C41 H41 0.9500 . ?
Cl1 Os1 2.3672(13) . ?
Cl2 Os1 2.3840(13) . ?
N1 Os1 2.093(4) . ?
Os1 P1 2.3839(16) . ?
Os1 P2 2.3867(16) . ?
Os1 Se1 2.5518(6) . ?
C1' C2' 1.36(2) . ?
C1' N1' 1.38(2) . ?
C1' Se1' 1.90(2) . ?
C2' C3' 1.38(2) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.43(2) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.37(2) . ?
C4' H4' 0.9500 . ?
C5' N1' 1.33(2) . ?
C5' H5' 0.9500 . ?
C6' C11' 1.39(2) . ?
C6' C7' 1.39(2) . ?
C6' P1' 1.826(19) . ?
C7' C8' 1.40(2) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.36(2) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.36(2) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.40(2) . ?
C10' H10' 0.9500 . ?
C11' H11' 0.9500 . ?
C12' C17' 1.38(2) . ?
C12' C13' 1.41(2) . ?
C12' P1' 1.847(19) . ?
C13' C14' 1.40(2) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.39(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.36(2) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.39(2) . ?
C16' H16' 0.9500 . ?
C17' H17' 0.9500 . ?
C18' C19' 1.39(2) . ?
C18' C23' 1.40(2) . ?
C18' P1' 1.833(19) . ?
C19' C20' 1.38(2) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.39(2) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.37(2) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.39(2) . ?
C22' H22' 0.9500 . ?
C23' H23' 0.9500 . ?
C24' C25' 1.40(2) . ?
C24' C29' 1.40(2) . ?
C24' P2' 1.796(19) . ?
C25' C26' 1.38(2) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.36(2) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.39(2) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.38(2) . ?
C28' H28' 0.9500 . ?
C29' H29' 0.9500 . ?
C30' C35' 1.39(2) . ?
C30' C31' 1.39(2) . ?
C30' P2' 1.844(19) . ?
C31' C32' 1.39(2) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.38(2) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.38(2) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.40(2) . ?
C34' H34' 0.9500 . ?
C35' H35' 0.9500 . ?
C36' C41' 1.39(2) . ?
C36' C37' 1.41(2) . ?
C36' P2' 1.842(19) . ?
C37' C38' 1.37(2) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.40(2) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.37(2) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.39(2) . ?
C40' H40' 0.9500 . ?
C41' H41' 0.9500 . ?
Cl1' Os1' 2.365(17) . ?
Cl2' Os1' 2.377(17) . ?
N1' Os1' 2.087(17) . ?
Os1' P1' 2.379(16) . ?
Os1' P2' 2.389(16) . ?
Os1' Se1' 2.563(15) . ?

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
C2 C1 N1 121.8(6) . . ?
C2 C1 Se1 131.7(5) . . ?
N1 C1 Se1 106.5(4) . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 120.3(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C11 C6 C7 119.8(6) . . ?
C11 C6 P1 120.8(5) . . ?
C7 C6 P1 118.7(5) . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 119.7(7) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C17 C12 C13 119.0(6) . . ?
C17 C12 P1 120.1(5) . . ?
C13 C12 P1 120.9(5) . . ?
C14 C13 C12 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.8(7) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C23 118.6(6) . . ?
C19 C18 P1 119.1(5) . . ?
C23 C18 P1 122.2(5) . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.5(6) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C29 117.7(6) . . ?
C25 C24 P2 118.7(5) . . ?
C29 C24 P2 122.9(5) . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.6(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 121.3(6) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C35 C30 C31 118.9(6) . . ?
C35 C30 P2 120.4(5) . . ?
C31 C30 P2 120.7(5) . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.4(6) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 118.2(6) . . ?
C41 C36 P2 121.3(5) . . ?
C37 C36 P2 120.5(5) . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C340 C39 C38 119.3(7) . . ?
C340 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C340 C41 120.6(7) . . ?
C39 C340 H340 119.7 . . ?
C41 C340 H340 119.7 . . ?
C36 C41 C340 120.6(7) . . ?
C36 C41 H41 119.7 . . ?
C340 C41 H41 119.7 . . ?
C5 N1 C1 119.4(5) . . ?
C5 N1 Os1 133.1(4) . . ?
C1 N1 Os1 107.5(3) . . ?
N1 Os1 Cl1 169.35(13) . . ?
N1 Os1 P1 91.60(16) . . ?
Cl1 Os1 P1 88.55(6) . . ?
N1 Os1 Cl2 90.08(13) . . ?
Cl1 Os1 Cl2 100.58(5) . . ?
P1 Os1 Cl2 89.58(6) . . ?
N1 Os1 P2 91.41(16) . . ?
Cl1 Os1 P2 88.96(6) . . ?
P1 Os1 P2 176.07(4) . . ?
Cl2 Os1 P2 87.88(6) . . ?
N1 Os1 Se1 68.31(13) . . ?
Cl1 Os1 Se1 101.04(4) . . ?
P1 Os1 Se1 90.83(4) . . ?
Cl2 Os1 Se1 158.39(4) . . ?
P2 Os1 Se1 92.63(4) . . ?
C6 P1 C18 104.6(3) . . ?
C6 P1 C12 103.8(3) . . ?
C18 P1 C12 101.1(3) . . ?
C6 P1 Os1 110.9(2) . . ?
C18 P1 Os1 117.1(2) . . ?
C12 P1 Os1 117.7(2) . . ?
C24 P2 C36 103.8(3) . . ?
C24 P2 C30 104.3(3) . . ?
C36 P2 C30 100.7(3) . . ?
C24 P2 Os1 110.6(2) . . ?
C36 P2 Os1 117.8(2) . . ?
C30 P2 Os1 117.8(2) . . ?
C1 Se1 Os1 77.66(16) . . ?
C2' C1' N1' 120(2) . . ?
C2' C1' Se1' 132(2) . . ?
N1' C1' Se1' 107.0(17) . . ?
C1' C2' C3' 118(3) . . ?
C1' C2' H2' 120.8 . . ?
C3' C2' H2' 120.8 . . ?
C2' C3' C4' 122(3) . . ?
C2' C3' H3' 119.1 . . ?
C4' C3' H3' 119.1 . . ?
C5' C4' C3' 116(3) . . ?
C5' C4' H4' 122.1 . . ?
C3' C4' H4' 122.1 . . ?
N1' C5' C4' 123(3) . . ?
N1' C5' H5' 118.7 . . ?
C4' C5' H5' 118.7 . . ?
C11' C6' C7' 119(2) . . ?
C11' C6' P1' 121(3) . . ?
C7' C6' P1' 118(2) . . ?
C6' C7' C8' 119(3) . . ?
C6' C7' H7' 120.3 . . ?
C8' C7' H7' 120.3 . . ?
C9' C8' C7' 121(3) . . ?
C9' C8' H8' 119.5 . . ?
C7' C8' H8' 119.5 . . ?
C8' C9' C10' 120(3) . . ?
C8' C9' H9' 119.9 . . ?
C10' C9' H9' 119.9 . . ?
C9' C10' C11' 120(3) . . ?
C9' C10' H10' 119.8 . . ?
C11' C10' H10' 119.8 . . ?
C6' C11' C10' 120(3) . . ?
C6' C11' H11' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C17' C12' C13' 118(2) . . ?
C17' C12' P1' 121(3) . . ?
C13' C12' P1' 120(2) . . ?
C14' C13' C12' 120(3) . . ?
C14' C13' H13' 119.8 . . ?
C12' C13' H13' 119.8 . . ?
C15' C14' C13' 120(3) . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C16' C15' C14' 120(3) . . ?
C16' C15' H15' 120.1 . . ?
C14' C15' H15' 120.1 . . ?
C15' C16' C17' 121(3) . . ?
C15' C16' H16' 119.6 . . ?
C17' C16' H16' 119.6 . . ?
C12' C17' C16' 121(3) . . ?
C12' C17' H17' 119.5 . . ?
C16' C17' H17' 119.5 . . ?
C19' C18' C23' 119(2) . . ?
C19' C18' P1' 119(2) . . ?
C23' C18' P1' 122(2) . . ?
C20' C19' C18' 121(3) . . ?
C20' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C19' C20' C21' 120(3) . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C22' C21' C20' 120(3) . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C22' C23' 120(3) . . ?
C21' C22' H22' 119.9 . . ?
C23' C22' H22' 119.9 . . ?
C22' C23' C18' 120(3) . . ?
C22' C23' H23' 119.8 . . ?
C18' C23' H23' 119.8 . . ?
C25' C24' C29' 118(2) . . ?
C25' C24' P2' 119(2) . . ?
C29' C24' P2' 123(3) . . ?
C26' C25' C24' 121(3) . . ?
C26' C25' H25' 119.7 . . ?
C24' C25' H25' 119.7 . . ?
C27' C26' C25' 121(3) . . ?
C27' C26' H26' 119.3 . . ?
C25' C26' H26' 119.3 . . ?
C26' C27' C28' 119(3) . . ?
C26' C27' H27' 120.3 . . ?
C28' C27' H27' 120.3 . . ?
C29' C28' C27' 120(3) . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C28' C29' C24' 121(3) . . ?
C28' C29' H29' 119.4 . . ?
C24' C29' H29' 119.4 . . ?
C35' C30' C31' 119(2) . . ?
C35' C30' P2' 121(2) . . ?
C31' C30' P2' 120(2) . . ?
C32' C31' C30' 120(3) . . ?
C32' C31' H31' 119.8 . . ?
C30' C31' H31' 119.8 . . ?
C33' C32' C31' 120(3) . . ?
C33' C32' H32' 119.8 . . ?
C31' C32' H32' 119.8 . . ?
C34' C33' C32' 120(3) . . ?
C34' C33' H33' 120.1 . . ?
C32' C33' H33' 120.1 . . ?
C33' C34' C35' 120(3) . . ?
C33' C34' H34' 119.8 . . ?
C35' C34' H34' 119.8 . . ?
C30' C35' C34' 120(3) . . ?
C30' C35' H35' 120.0 . . ?
C34' C35' H35' 120.0 . . ?
C41' C36' C37' 118(2) . . ?
C41' C36' P2' 122(2) . . ?
C37' C36' P2' 120(2) . . ?
C38' C37' C36' 121(3) . . ?
C38' C37' H37' 119.7 . . ?
C36' C37' H37' 119.7 . . ?
C37' C38' C39' 121(3) . . ?
C37' C38' H38' 119.6 . . ?
C39' C38' H38' 119.6 . . ?
C40' C39' C38' 119(3) . . ?
C40' C39' H39' 120.4 . . ?
C38' C39' H39' 120.4 . . ?
C39' C40' C41' 121(3) . . ?
C39' C40' H40' 119.7 . . ?
C41' C40' H40' 119.7 . . ?
C36' C41' C40' 121(3) . . ?
C36' C41' H41' 119.6 . . ?
C40' C41' H41' 119.6 . . ?
C5' N1' C1' 121(2) . . ?
C5' N1' Os1' 132(2) . . ?
C1' N1' Os1' 107.3(16) . . ?
N1' Os1' Cl1' 169.6(13) . . ?
N1' Os1' Cl2' 90.2(12) . . ?
Cl1' Os1' Cl2' 100.2(12) . . ?
N1' Os1' P1' 92.5(13) . . ?
Cl1' Os1' P1' 88.9(11) . . ?
Cl2' Os1' P1' 89.6(11) . . ?
N1' Os1' P2' 90.7(13) . . ?
Cl1' Os1' P2' 88.3(11) . . ?
Cl2' Os1' P2' 88.6(11) . . ?
P1' Os1' P2' 176.3(10) . . ?
N1' Os1' Se1' 68.7(9) . . ?
Cl1' Os1' Se1' 101.0(10) . . ?
Cl2' Os1' Se1' 158.9(11) . . ?
P1' Os1' Se1' 91.2(9) . . ?
P2' Os1' Se1' 91.6(9) . . ?
C6' P1' C18' 106(2) . . ?
C6' P1' C12' 104.0(19) . . ?
C18' P1' C12' 100.4(19) . . ?
C6' P1' Os1' 110.3(17) . . ?
C18' P1' Os1' 117.3(17) . . ?
C12' P1' Os1' 117.3(18) . . ?
C24' P2' C36' 104.0(19) . . ?
C24' P2' C30' 105.8(19) . . ?
C36' P2' C30' 101(2) . . ?
C24' P2' Os1' 111.6(18) . . ?
C36' P2' Os1' 116.6(17) . . ?
C30' P2' Os1' 116.7(17) . . ?
C1' Se1' Os1' 77.0(10) . . ?

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 -0.6(12) . . . . ?
Se1 C1 C2 C3 -179.0(6) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C3 C4 C5 N1 -1.1(12) . . . . ?
C11 C6 C7 C8 -1.0(10) . . . . ?
P1 C6 C7 C8 -171.7(6) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
C7 C8 C9 C10 1.7(13) . . . . ?
C8 C9 C10 C11 -1.8(13) . . . . ?
C7 C6 C11 C10 0.9(11) . . . . ?
P1 C6 C11 C10 171.4(6) . . . . ?
C9 C10 C11 C6 0.5(12) . . . . ?
C17 C12 C13 C14 0.2(10) . . . . ?
P1 C12 C13 C14 -177.3(5) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C13 C14 C15 C16 -2.0(11) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C13 C12 C17 C16 -0.9(9) . . . . ?
P1 C12 C17 C16 176.6(5) . . . . ?
C15 C16 C17 C12 0.2(10) . . . . ?
C23 C18 C19 C20 0.7(11) . . . . ?
P1 C18 C19 C20 177.6(6) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C19 C20 C21 C22 -0.1(12) . . . . ?
C20 C21 C22 C23 0.2(11) . . . . ?
C21 C22 C23 C18 0.1(10) . . . . ?
C19 C18 C23 C22 -0.6(10) . . . . ?
P1 C18 C23 C22 -177.4(5) . . . . ?
C29 C24 C25 C26 0.4(10) . . . . ?
P2 C24 C25 C26 171.5(5) . . . . ?
C24 C25 C26 C27 0.5(11) . . . . ?
C25 C26 C27 C28 -0.2(12) . . . . ?
C26 C27 C28 C29 -1.0(12) . . . . ?
C27 C28 C29 C24 1.9(12) . . . . ?
C25 C24 C29 C28 -1.6(10) . . . . ?
P2 C24 C29 C28 -172.3(6) . . . . ?
C35 C30 C31 C32 -1.6(9) . . . . ?
P2 C30 C31 C32 176.2(5) . . . . ?
C30 C31 C32 C33 0.3(10) . . . . ?
C31 C32 C33 C34 0.3(10) . . . . ?
C32 C33 C34 C35 0.3(11) . . . . ?
C31 C30 C35 C34 2.2(10) . . . . ?
P2 C30 C35 C34 -175.6(5) . . . . ?
C33 C34 C35 C30 -1.6(10) . . . . ?
C41 C36 C37 C38 -1.2(10) . . . . ?
P2 C36 C37 C38 -179.5(5) . . . . ?
C36 C37 C38 C39 2.1(10) . . . . ?
C37 C38 C39 C340 -1.9(11) . . . . ?
C38 C39 C340 C41 1.0(12) . . . . ?
C37 C36 C41 C340 0.3(11) . . . . ?
P2 C36 C41 C340 178.6(6) . . . . ?
C39 C340 C41 C36 -0.2(12) . . . . ?
C4 C5 N1 C1 0.1(11) . . . . ?
C4 C5 N1 Os1 -179.9(6) . . . . ?
C2 C1 N1 C5 0.8(11) . . . . ?
Se1 C1 N1 C5 179.6(6) . . . . ?
C2 C1 N1 Os1 -179.2(6) . . . . ?
Se1 C1 N1 Os1 -0.5(5) . . . . ?
C11 C6 P1 C18 35.3(6) . . . . ?
C7 C6 P1 C18 -154.0(5) . . . . ?
C11 C6 P1 C12 140.9(6) . . . . ?
C7 C6 P1 C12 -48.4(6) . . . . ?
C11 C6 P1 Os1 -91.8(6) . . . . ?
C7 C6 P1 Os1 78.8(6) . . . . ?
C19 C18 P1 C6 52.4(6) . . . . ?
C23 C18 P1 C6 -130.8(5) . . . . ?
C19 C18 P1 C12 -55.1(6) . . . . ?
C23 C18 P1 C12 121.7(6) . . . . ?
C19 C18 P1 Os1 175.6(5) . . . . ?
C23 C18 P1 Os1 -7.6(6) . . . . ?
C17 C12 P1 C6 158.0(5) . . . . ?
C13 C12 P1 C6 -24.6(6) . . . . ?
C17 C12 P1 C18 -93.8(5) . . . . ?
C13 C12 P1 C18 83.6(6) . . . . ?
C17 C12 P1 Os1 35.1(6) . . . . ?
C13 C12 P1 Os1 -147.5(5) . . . . ?
C25 C24 P2 C36 46.5(6) . . . . ?
C29 C24 P2 C36 -142.9(6) . . . . ?
C25 C24 P2 C30 151.6(5) . . . . ?
C29 C24 P2 C30 -37.8(6) . . . . ?
C25 C24 P2 Os1 -80.8(5) . . . . ?
C29 C24 P2 Os1 89.8(6) . . . . ?
C41 C36 P2 C24 36.2(6) . . . . ?
C37 C36 P2 C24 -145.6(5) . . . . ?
C41 C36 P2 C30 -71.6(6) . . . . ?
C37 C36 P2 C30 106.6(6) . . . . ?
C41 C36 P2 Os1 158.9(5) . . . . ?
C37 C36 P2 Os1 -22.9(6) . . . . ?
C35 C30 P2 C24 -41.6(6) . . . . ?
C31 C30 P2 C24 140.6(5) . . . . ?
C35 C30 P2 C36 65.8(6) . . . . ?
C31 C30 P2 C36 -112.0(5) . . . . ?
C35 C30 P2 Os1 -164.7(5) . . . . ?
C31 C30 P2 Os1 17.5(6) . . . . ?
C2 C1 Se1 Os1 178.9(8) . . . . ?
N1 C1 Se1 Os1 0.4(4) . . . . ?
N1' C1' C2' C3' 0.0(6) . . . . ?
Se1' C1' C2' C3' -176(8) . . . . ?
C1' C2' C3' C4' 0.0(6) . . . . ?
C2' C3' C4' C5' 0.1(13) . . . . ?
C3' C4' C5' N1' -0.2(19) . . . . ?
C11' C6' C7' C8' 0.0(6) . . . . ?
P1' C6' C7' C8' -163(5) . . . . ?
C6' C7' C8' C9' 0.0(6) . . . . ?
C7' C8' C9' C10' 0.0(14) . . . . ?
C8' C9' C10' C11' 0.0(18) . . . . ?
C7' C6' C11' C10' 0.0(13) . . . . ?
P1' C6' C11' C10' 162(5) . . . . ?
C9' C10' C11' C6' -0.1(18) . . . . ?
C17' C12' C13' C14' 0.0(6) . . . . ?
P1' C12' C13' C14' -166(5) . . . . ?
C12' C13' C14' C15' 0.0(6) . . . . ?
C13' C14' C15' C16' 0.0(14) . . . . ?
C14' C15' C16' C17' 0.1(18) . . . . ?
C13' C12' C17' C16' 0.0(13) . . . . ?
P1' C12' C17' C16' 166(6) . . . . ?
C15' C16' C17' C12' -0.1(19) . . . . ?
C23' C18' C19' C20' 0.0(6) . . . . ?
P1' C18' C19' C20' -172(6) . . . . ?
C18' C19' C20' C21' 0.0(6) . . . . ?
C19' C20' C21' C22' -0.1(14) . . . . ?
C20' C21' C22' C23' 0.0(19) . . . . ?
C21' C22' C23' C18' 0.1(19) . . . . ?
C19' C18' C23' C22' -0.1(14) . . . . ?
P1' C18' C23' C22' 172(6) . . . . ?
C29' C24' C25' C26' 0.0(6) . . . . ?
P2' C24' C25' C26' 172(5) . . . . ?
C24' C25' C26' C27' 0.0(6) . . . . ?
C25' C26' C27' C28' 0.0(14) . . . . ?
C26' C27' C28' C29' 0.0(18) . . . . ?
C27' C28' C29' C24' 0.0(19) . . . . ?
C25' C24' C29' C28' 0.0(14) . . . . ?
P2' C24' C29' C28' -172(5) . . . . ?
C35' C30' C31' C32' 0.0(6) . . . . ?
P2' C30' C31' C32' -177(6) . . . . ?
C30' C31' C32' C33' 0.0(6) . . . . ?
C31' C32' C33' C34' -0.1(14) . . . . ?
C32' C33' C34' C35' 0.1(18) . . . . ?
C31' C30' C35' C34' 0.0(14) . . . . ?
P2' C30' C35' C34' 177(6) . . . . ?
C33' C34' C35' C30' 0.0(18) . . . . ?
C41' C36' C37' C38' 0.0(6) . . . . ?
P2' C36' C37' C38' 178(6) . . . . ?
C36' C37' C38' C39' 0.0(6) . . . . ?
C37' C38' C39' C40' 0.0(14) . . . . ?
C38' C39' C40' C41' 0.0(19) . . . . ?
C37' C36' C41' C40' 0.0(14) . . . . ?
P2' C36' C41' C40' -178(6) . . . . ?
C39' C40' C41' C36' 0.0(19) . . . . ?
C4' C5' N1' C1' 0(2) . . . . ?
C4' C5' N1' Os1' 175(5) . . . . ?
C2' C1' N1' C5' -0.1(14) . . . . ?
Se1' C1' N1' C5' 177(6) . . . . ?
C2' C1' N1' Os1' -176(4) . . . . ?
Se1' C1' N1' Os1' 1(5) . . . . ?
C11' C6' P1' C18' 38(6) . . . . ?
C7' C6' P1' C18' -160(5) . . . . ?
C11' C6' P1' C12' 143(5) . . . . ?
C7' C6' P1' C12' -55(5) . . . . ?
C11' C6' P1' Os1' -90(5) . . . . ?
C7' C6' P1' Os1' 72(5) . . . . ?
C19' C18' P1' C6' 55(5) . . . . ?
C23' C18' P1' C6' -117(6) . . . . ?
C19' C18' P1' C12' -53(5) . . . . ?
C23' C18' P1' C12' 135(5) . . . . ?
C19' C18' P1' Os1' 179(4) . . . . ?
C23' C18' P1' Os1' 7(6) . . . . ?
C17' C12' P1' C6' 161(5) . . . . ?
C13' C12' P1' C6' -34(5) . . . . ?
C17' C12' P1' C18' -90(6) . . . . ?
C13' C12' P1' C18' 76(5) . . . . ?
C17' C12' P1' Os1' 38(6) . . . . ?
C13' C12' P1' Os1' -156(5) . . . . ?
C25' C24' P2' C36' 49(5) . . . . ?
C29' C24' P2' C36' -139(6) . . . . ?
C25' C24' P2' C30' 155(5) . . . . ?
C29' C24' P2' C30' -34(6) . . . . ?
C25' C24' P2' Os1' -78(5) . . . . ?
C29' C24' P2' Os1' 94(6) . . . . ?
C41' C36' P2' C24' 32(6) . . . . ?
C37' C36' P2' C24' -146(6) . . . . ?
C41' C36' P2' C30' -77(6) . . . . ?
C37' C36' P2' C30' 105(6) . . . . ?
C41' C36' P2' Os1' 155(5) . . . . ?
C37' C36' P2' Os1' -23(6) . . . . ?
C35' C30' P2' C24' -36(5) . . . . ?
C31' C30' P2' C24' 141(5) . . . . ?
C35' C30' P2' C36' 72(5) . . . . ?
C31' C30' P2' C36' -111(5) . . . . ?
C35' C30' P2' Os1' -161(5) . . . . ?
C31' C30' P2' Os1' 16(6) . . . . ?
C2' C1' Se1' Os1' 176(5) . . . . ?
N1' C1' Se1' Os1' -1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5^a H5^a Cl1^a 0.95 2.71 3.496(6) 140.2 2 yes
C5^a H5^a Cl2^a 0.95 2.76 3.322(6) 119.0 . yes
C17^a H17^a Cl1^a 0.95 2.65 3.491(7) 147.4 . yes
C23^a H23^a Cl1^a 0.95 2.69 3.362(7) 128.0 . yes
C23^a H23^a Cl2^a 0.95 2.74 3.335(7) 121.1 . yes
C31^a H31^a Cl1^a 0.95 2.62 3.377(7) 137.0 . yes
C31^a H31^a Cl2^a 0.95 2.86 3.343(7) 112.7 . yes
C37^a H37^a Cl1^a 0.95 2.69 3.479(7) 141.4 . yes
C5'^b H5'^b Cl1'^b 0.95 2.77 3.54(5) 139.0 2_655 yes
C5'^b H5'^b Cl2'^b 0.95 2.70 3.28(6) 120.0 . yes
C17'^b H17'^b Cl1'^b 0.95 2.73 3.53(9) 142.3 . yes
C23'^b H23'^b Cl1'^b 0.95 2.85 3.46(10) 123.0 . yes
C23'^b H23'^b Cl2'^b 0.95 2.55 3.22(10) 127.0 . yes
C31'^b H31'^b Cl1'^b 0.95 2.39 3.21(8) 143.4 . yes
C37'^b H37'^b Cl1'^b 0.95 2.68 3.48(8) 141.6 . yes

_refine_diff_density_max         1.473
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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 2481058'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C28 H33 B4 N2 Os P Se2'
_chemical_formula_sum            'C28 H33 B4 N2 Os P Se2'
_chemical_formula_weight         819.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   15.3411(5)
_cell_length_b                   9.6807(3)
_cell_length_c                   20.0705(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2980.72(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   0.6726
_exptl_transmission_factor_max   0.7422
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    6.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   
;
Additional spherical absorption correction applied with mu*r =  0.2000
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110256
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.336
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_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 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5802
_reflns_number_gt                5341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.981

_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 APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0106P)²+1.1123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     geom
_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_abs_structure_details 
;
 Flack x determined using 2394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5802
_refine_ls_number_parameters     373
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 0.38385(2) 0.36757(2) 0.46899(2) 0.01738(7) Uani 1 1 d . . . . .
Se1 Se 0.30863(4) 0.59361(6) 0.47876(3) 0.02132(14) Uani 1 1 d . . . . .
Se2 Se 0.28588(5) 0.08354(7) 0.39938(4) 0.03079(17) Uani 1 1 d . . . . .
P1 P 0.42348(12) 0.38680(17) 0.58163(8) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.3096(4) 0.5391(6) 0.3411(3) 0.0253(13) Uani 1 1 d . . . . .
N2 N 0.4443(3) 0.1716(5) 0.4542(2) 0.0225(13) Uani 1 1 d . . . . .
C1 C 0.2808(4) 0.6282(6) 0.3895(3) 0.0205(14) Uani 1 1 d . . . . .
C2 C 0.2916(5) 0.5637(8) 0.2762(4) 0.0380(19) Uani 1 1 d . . . . .
H2 H 0.313165 0.502034 0.243321 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2431(6) 0.6753(9) 0.2569(4) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.230476 0.690399 0.211126 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2122(5) 0.7669(7) 0.3055(4) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.179261 0.845874 0.293118 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2303(4) 0.7408(7) 0.3712(4) 0.0297(16) Uani 1 1 d . . . . .
H5 H 0.207884 0.800610 0.404595 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5257(4) 0.4820(7) 0.5907(3) 0.0232(15) Uani 1 1 d . . . . .
C7 C 0.5275(5) 0.6230(7) 0.5767(4) 0.0342(18) Uani 1 1 d . . . . .
H7 H 0.474580 0.670798 0.568337 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6058(6) 0.6942(9) 0.5750(4) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.606065 0.790797 0.566706 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6838(6) 0.6249(9) 0.5852(4) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.737496 0.673589 0.583691 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6826(5) 0.4853(9) 0.5976(4) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.735893 0.436994 0.603822 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6039(5) 0.4145(8) 0.6012(3) 0.0311(17) Uani 1 1 d . . . . .
H11 H 0.603857 0.318436 0.610970 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4016(5) 0.0606(7) 0.4287(3) 0.0265(16) Uani 1 1 d . . . . .
C13 C 0.4419(5) -0.0683(7) 0.4238(4) 0.0350(18) Uani 1 1 d . . . . .
H13 H 0.410035 -0.144518 0.406553 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5250(5) -0.0863(7) 0.4433(4) 0.0382(19) Uani 1 1 d . . . . .
H14 H 0.551561 -0.174870 0.441152 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5714(4) 0.0279(6) 0.4666(5) 0.0348(15) Uani 1 1 d . . . . .
H15 H 0.630959 0.019360 0.478957 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5297(4) 0.1522(6) 0.4713(5) 0.0297(13) Uani 1 1 d . . . . .
H16 H 0.561769 0.229377 0.487219 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3423(5) 0.4791(7) 0.6324(3) 0.0229(15) Uani 1 1 d . . . . .
C18 C 0.2555(5) 0.4412(7) 0.6254(3) 0.0277(16) Uani 1 1 d . . . . .
H18 H 0.239755 0.373046 0.593566 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1923(5) 0.5010(8) 0.6640(4) 0.0359(18) Uani 1 1 d . . . . .
H19 H 0.133197 0.474553 0.658232 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2134(6) 0.5993(9) 0.7111(4) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.169147 0.639479 0.737928 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2987(6) 0.6387(8) 0.7191(4) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.313476 0.707044 0.751099 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3639(5) 0.5781(8) 0.6800(3) 0.0310(17) Uani 1 1 d . . . . .
H22 H 0.423043 0.604614 0.685902 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4406(4) 0.2323(7) 0.6336(3) 0.0229(15) Uani 1 1 d . . . . .
C24 C 0.4752(4) 0.2443(8) 0.6970(3) 0.0306(16) Uani 1 1 d . . . . .
H24 H 0.493031 0.332495 0.712585 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4843(5) 0.1303(9) 0.7381(4) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.508429 0.140014 0.781472 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4576(5) 0.0013(9) 0.7151(4) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.462692 -0.077542 0.742990 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4237(5) -0.0120(8) 0.6513(4) 0.0383(19) Uani 1 1 d . . . . .
H27 H 0.406545 -0.100254 0.635290 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4148(4) 0.1022(7) 0.6113(3) 0.0264(16) Uani 1 1 d . . . . .
H28 H 0.390709 0.092379 0.567931 0.032 Uiso 1 1 calc R U . . .
B1 B 0.3664(6) 0.4125(9) 0.3612(4) 0.0260(18) Uani 1 1 d D . . . .
B2 B 0.4680(6) 0.4741(9) 0.3888(4) 0.0299(18) Uani 1 1 d . . . . .
B3 B 0.4689(7) 0.3721(11) 0.3155(5) 0.044(2) Uani 1 1 d D . . . .
B4 B 0.2829(5) 0.2881(8) 0.4136(4) 0.0250(17) Uani 1 1 d D . . . .
H2B H 0.475(4) 0.445(7) 0.436(4) 0.038 Uiso 1 1 d . U . . .
H2A H 0.482(5) 0.597(7) 0.382(4) 0.038 Uiso 1 1 d . U . . .
H3B H 0.475(5) 0.258(8) 0.319(3) 0.038 Uiso 1 1 d . U . . .
H23A H 0.522(5) 0.424(8) 0.360(4) 0.038 Uiso 1 1 d . U . . .
H3A H 0.479(4) 0.430(7) 0.268(4) 0.038 Uiso 1 1 d . U . . .
H4A H 0.224(5) 0.318(7) 0.400(4) 0.038 Uiso 1 1 d . U . . .
H13A H 0.352(5) 0.321(5) 0.326(3) 0.038 Uiso 1 1 d D U . . .
H4B H 0.295(4) 0.285(6) 0.4780(19) 0.038 Uiso 1 1 d D U . . .
H4D H 0.3547(17) 0.314(6) 0.424(2) 0.038 Uiso 1 1 d D U . . .
H3C H 0.400(2) 0.424(7) 0.3093(18) 0.038 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 B4 2.056(8) . ?
Os1 N2 2.132(5) . ?
Os1 B1 2.223(8) . ?
Os1 B2 2.306(8) . ?
Os1 P1 2.3486(17) . ?
Os1 Se1 2.4816(6) . ?
Os1 H2B 1.73(7) . ?
Os1 H4B 1.60(6) . ?
Os1 H4D 1.14(5) . ?
Se1 C1 1.871(6) . ?
Se2 C12 1.884(7) . ?
Se2 B4 2.001(8) . ?
P1 C6 1.828(7) . ?
P1 C17 1.840(7) . ?
P1 C23 1.842(6) . ?
N1 C2 1.352(9) . ?
N1 C1 1.372(8) . ?
N1 B1 1.556(10) . ?
N2 C12 1.358(8) . ?
N2 C16 1.367(8) . ?
C1 C5 1.388(9) . ?
C2 C3 1.368(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.383(10) . ?
C6 C7 1.394(9) . ?
C7 C8 1.384(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.396(9) . ?
C13 C14 1.345(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.389(10) . ?
C17 C22 1.393(9) . ?
C18 C19 1.368(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.383(10) . ?
C23 C28 1.394(10) . ?
C24 C25 1.385(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
B1 B2 1.758(12) . ?
B1 B3 1.862(12) . ?
B1 B4 2.048(11) . ?
B1 H13A 1.148(15) . ?
B1 H4D 1.588(15) . ?
B1 H3C 1.17(3) . ?
B2 B3 1.771(13) . ?
B2 H2B 0.99(7) . ?
B2 H2A 1.22(7) . ?
B2 H23A 1.12(8) . ?
B3 H3B 1.11(7) . ?
B3 H23A 1.30(7) . ?
B3 H3A 1.11(7) . ?
B3 H3C 1.18(3) . ?
B4 H4A 0.98(7) . ?
B4 H4B 1.31(4) . ?
B4 H4D 1.149(15) . ?

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
B4 Os1 N2 85.4(3) . . ?
B4 Os1 B1 57.0(3) . . ?
N2 Os1 B1 95.2(2) . . ?
B4 Os1 B2 102.2(3) . . ?
N2 Os1 B2 93.3(3) . . ?
B1 Os1 B2 45.6(3) . . ?
B4 Os1 P1 138.2(2) . . ?
N2 Os1 P1 95.27(13) . . ?
B1 Os1 P1 162.3(2) . . ?
B2 Os1 P1 119.4(2) . . ?
B4 Os1 Se1 91.3(2) . . ?
N2 Os1 Se1 176.12(14) . . ?
B1 Os1 Se1 81.3(2) . . ?
B2 Os1 Se1 85.5(2) . . ?
P1 Os1 Se1 88.53(4) . . ?
B4 Os1 H2B 124(2) . . ?
N2 Os1 H2B 89(2) . . ?
B1 Os1 H2B 69(2) . . ?
B2 Os1 H2B 23(2) . . ?
P1 Os1 H2B 97(2) . . ?
Se1 Os1 H2B 91(2) . . ?
B4 Os1 H4B 39.5(14) . . ?
N2 Os1 H4B 87(2) . . ?
B1 Os1 H4B 96.1(14) . . ?
B2 Os1 H4B 141.6(14) . . ?
P1 Os1 H4B 98.8(14) . . ?
Se1 Os1 H4B 92(2) . . ?
H2B Os1 H4B 164(3) . . ?
B4 Os1 H4D 26(2) . . ?
N2 Os1 H4D 70(3) . . ?
B1 Os1 H4D 42.7(12) . . ?
B2 Os1 H4D 82.4(9) . . ?
P1 Os1 H4D 155.0(12) . . ?
Se1 Os1 H4D 106(3) . . ?
H2B Os1 H4D 102(3) . . ?
H4B Os1 H4D 61.6(19) . . ?
C1 Se1 Os1 100.8(2) . . ?
C12 Se2 B4 95.4(3) . . ?
C6 P1 C17 106.3(3) . . ?
C6 P1 C23 103.3(3) . . ?
C17 P1 C23 100.3(3) . . ?
C6 P1 Os1 111.0(2) . . ?
C17 P1 Os1 113.3(2) . . ?
C23 P1 Os1 121.1(2) . . ?
C2 N1 C1 120.4(6) . . ?
C2 N1 B1 120.1(6) . . ?
C1 N1 B1 119.4(5) . . ?
C12 N2 C16 116.6(5) . . ?
C12 N2 Os1 123.2(4) . . ?
C16 N2 Os1 120.2(4) . . ?
N1 C1 C5 119.1(6) . . ?
N1 C1 Se1 119.5(5) . . ?
C5 C1 Se1 121.5(5) . . ?
N1 C2 C3 121.6(7) . . ?
N1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C1 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C1 C5 H5 119.6 . . ?
C11 C6 C7 118.4(7) . . ?
C11 C6 P1 121.4(5) . . ?
C7 C6 P1 119.4(5) . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.2(8) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.8(7) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C13 121.4(6) . . ?
N2 C12 Se2 118.6(5) . . ?
C13 C12 Se2 120.0(6) . . ?
C14 C13 C12 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.6(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 N2 123.5(6) . . ?
C15 C16 H16 118.2 . . ?
N2 C16 H16 118.2 . . ?
C18 C17 C22 118.6(6) . . ?
C18 C17 P1 117.7(5) . . ?
C22 C17 P1 123.6(6) . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.2(7) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C28 118.7(6) . . ?
C24 C23 P1 120.5(5) . . ?
C28 C23 P1 120.8(5) . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 119.1(7) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.8(7) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
N1 B1 B2 108.1(6) . . ?
N1 B1 B3 120.7(6) . . ?
B2 B1 B3 58.5(5) . . ?
N1 B1 B4 104.3(6) . . ?
B2 B1 B4 126.3(6) . . ?
B3 B1 B4 131.1(6) . . ?
N1 B1 Os1 118.2(5) . . ?
B2 B1 Os1 69.7(4) . . ?
B3 B1 Os1 109.6(5) . . ?
B4 B1 Os1 57.4(3) . . ?
N1 B1 H13A 110(4) . . ?
B2 B1 H13A 128(4) . . ?
B3 B1 H13A 72(4) . . ?
B4 B1 H13A 75(4) . . ?
Os1 B1 H13A 118(4) . . ?
N1 B1 H4D 128(2) . . ?
B2 B1 H4D 93.1(9) . . ?
B3 B1 H4D 111(2) . . ?
B4 B1 H4D 33.9(6) . . ?
Os1 B1 H4D 29(2) . . ?
H13A B1 H4D 90(4) . . ?
N1 B1 H3C 87(2) . . ?
B2 B1 H3C 82(3) . . ?
B3 B1 H3C 37.6(15) . . ?
B4 B1 H3C 142(4) . . ?
Os1 B1 H3C 146.4(19) . . ?
H13A B1 H3C 67(5) . . ?
H4D B1 H3C 144(4) . . ?
B1 B2 B3 63.7(5) . . ?
B1 B2 Os1 64.7(4) . . ?
B3 B2 Os1 109.6(5) . . ?
B1 B2 H2B 108(4) . . ?
B3 B2 H2B 129(4) . . ?
Os1 B2 H2B 43(4) . . ?
B1 B2 H2A 117(3) . . ?
B3 B2 H2A 116(4) . . ?
Os1 B2 H2A 128(4) . . ?
H2B B2 H2A 112(5) . . ?
B1 B2 H23A 110(4) . . ?
B3 B2 H23A 47(4) . . ?
Os1 B2 H23A 125(4) . . ?
H2B B2 H23A 107(6) . . ?
H2A B2 H23A 104(5) . . ?
B2 B3 B1 57.8(5) . . ?
B2 B3 H3B 120(4) . . ?
B1 B3 H3B 104(4) . . ?
B2 B3 H23A 39(3) . . ?
B1 B3 H23A 96(3) . . ?
H3B B3 H23A 106(5) . . ?
B2 B3 H3A 115(4) . . ?
B1 B3 H3A 116(4) . . ?
H3B B3 H3A 124(5) . . ?
H23A B3 H3A 108(5) . . ?
B2 B3 H3C 81(3) . . ?
B1 B3 H3C 37.3(15) . . ?
H3B B3 H3C 121(5) . . ?
H23A B3 H3C 118(5) . . ?
H3A B3 H3C 79(4) . . ?
Se2 B4 B1 119.6(4) . . ?
Se2 B4 Os1 115.5(4) . . ?
B1 B4 Os1 65.6(3) . . ?
Se2 B4 H4A 106(4) . . ?
B1 B4 H4A 105(4) . . ?
Os1 B4 H4A 137(4) . . ?
Se2 B4 H4B 96(3) . . ?
B1 B4 H4B 116(3) . . ?
Os1 B4 H4B 51(3) . . ?
H4A B4 H4B 114(5) . . ?
Se2 B4 H4D 103(3) . . ?
B1 B4 H4D 50.5(9) . . ?
Os1 B4 H4D 26(3) . . ?
H4A B4 H4D 150(5) . . ?
H4B B4 H4D 72(3) . . ?

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
C2 N1 C1 C5 2.4(9) . . . . ?
B1 N1 C1 C5 -180.0(6) . . . . ?
C2 N1 C1 Se1 -178.8(5) . . . . ?
B1 N1 C1 Se1 -1.2(8) . . . . ?
Os1 Se1 C1 N1 -4.6(5) . . . . ?
Os1 Se1 C1 C5 174.2(5) . . . . ?
C1 N1 C2 C3 -1.4(11) . . . . ?
B1 N1 C2 C3 -179.0(7) . . . . ?
N1 C2 C3 C4 0.7(13) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C3 C4 C5 C1 2.2(11) . . . . ?
N1 C1 C5 C4 -2.8(10) . . . . ?
Se1 C1 C5 C4 178.4(5) . . . . ?
C17 P1 C6 C11 135.7(5) . . . . ?
C23 P1 C6 C11 30.6(6) . . . . ?
Os1 P1 C6 C11 -100.7(5) . . . . ?
C17 P1 C6 C7 -54.3(6) . . . . ?
C23 P1 C6 C7 -159.3(6) . . . . ?
Os1 P1 C6 C7 69.4(6) . . . . ?
C11 C6 C7 C8 -1.5(11) . . . . ?
P1 C6 C7 C8 -171.8(6) . . . . ?
C6 C7 C8 C9 1.9(12) . . . . ?
C7 C8 C9 C10 -0.5(13) . . . . ?
C8 C9 C10 C11 -1.3(13) . . . . ?
C7 C6 C11 C10 -0.3(10) . . . . ?
P1 C6 C11 C10 169.9(5) . . . . ?
C9 C10 C11 C6 1.7(11) . . . . ?
C16 N2 C12 C13 3.6(9) . . . . ?
Os1 N2 C12 C13 -175.8(5) . . . . ?
C16 N2 C12 Se2 -176.3(6) . . . . ?
Os1 N2 C12 Se2 4.4(7) . . . . ?
B4 Se2 C12 N2 5.4(5) . . . . ?
B4 Se2 C12 C13 -174.5(6) . . . . ?
N2 C12 C13 C14 -1.2(10) . . . . ?
Se2 C12 C13 C14 178.7(6) . . . . ?
C12 C13 C14 C15 -2.0(11) . . . . ?
C13 C14 C15 C16 2.6(12) . . . . ?
C14 C15 C16 N2 -0.1(13) . . . . ?
C12 N2 C16 C15 -3.0(12) . . . . ?
Os1 N2 C16 C15 176.4(7) . . . . ?
C6 P1 C17 C18 169.5(5) . . . . ?
C23 P1 C17 C18 -83.2(6) . . . . ?
Os1 P1 C17 C18 47.4(5) . . . . ?
C6 P1 C17 C22 -14.6(7) . . . . ?
C23 P1 C17 C22 92.7(6) . . . . ?
Os1 P1 C17 C22 -136.7(5) . . . . ?
C22 C17 C18 C19 0.8(10) . . . . ?
P1 C17 C18 C19 176.8(5) . . . . ?
C17 C18 C19 C20 -0.7(11) . . . . ?
C18 C19 C20 C21 0.6(12) . . . . ?
C19 C20 C21 C22 -0.7(12) . . . . ?
C18 C17 C22 C21 -0.8(10) . . . . ?
P1 C17 C22 C21 -176.6(5) . . . . ?
C20 C21 C22 C17 0.8(11) . . . . ?
C6 P1 C23 C24 46.3(6) . . . . ?
C17 P1 C23 C24 -63.3(6) . . . . ?
Os1 P1 C23 C24 171.3(5) . . . . ?
C6 P1 C23 C28 -137.2(5) . . . . ?
C17 P1 C23 C28 113.2(6) . . . . ?
Os1 P1 C23 C28 -12.3(6) . . . . ?
C28 C23 C24 C25 0.0(11) . . . . ?
P1 C23 C24 C25 176.5(6) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C24 C25 C26 C27 0.9(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C27 C28 C23 0.9(11) . . . . ?
C24 C23 C28 C27 -0.3(10) . . . . ?
P1 C23 C28 C27 -176.8(5) . . . . ?
C2 N1 B1 B2 109.1(7) . . . . ?
C1 N1 B1 B2 -68.5(7) . . . . ?
C2 N1 B1 B3 45.6(10) . . . . ?
C1 N1 B1 B3 -132.0(7) . . . . ?
C2 N1 B1 B4 -114.4(6) . . . . ?
C1 N1 B1 B4 68.0(7) . . . . ?
C2 N1 B1 Os1 -174.7(5) . . . . ?
C1 N1 B1 Os1 7.7(8) . . . . ?
N1 B1 B2 B3 -115.5(6) . . . . ?
B4 B1 B2 B3 120.4(8) . . . . ?
Os1 B1 B2 B3 130.3(5) . . . . ?
N1 B1 B2 Os1 114.2(5) . . . . ?
B3 B1 B2 Os1 -130.3(5) . . . . ?
B4 B1 B2 Os1 -9.9(6) . . . . ?
Os1 B2 B3 B1 47.0(5) . . . . ?
N1 B1 B3 B2 93.4(7) . . . . ?
B4 B1 B3 B2 -112.7(8) . . . . ?
Os1 B1 B3 B2 -49.4(5) . . . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_fadgf1
_database_code_depnum_ccdc_archive 'CCDC 2466503'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C44 H31 B2 F12 N2 Os P Se3, C7 H8'
_chemical_formula_sum            'C51 H39 B2 F12 N2 Os P Se3'
_chemical_formula_weight         1387.51

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8616(7)
_cell_length_b                   30.8022(19)
_cell_length_c                   14.9297(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.324(2)
_cell_angle_gamma                90
_cell_volume                     4954.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7140
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      21.272

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    4.895
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            260662
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12305
_reflns_number_gt                9311
_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 APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2019/2 (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)+(0.0327P)²+36.4141P] 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         12305
_refine_ls_number_parameters     779
_refine_ls_number_restraints     823
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.5811(6) 0.5584(2) 0.9778(5) 0.0312(14) Uani 1 1 d . . . . .
C2 C 0.5039(6) 0.5502(3) 1.0455(5) 0.0391(17) Uani 1 1 d . . . . .
H2 H 0.539777 0.540129 1.103173 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3789(7) 0.5565(3) 1.0292(5) 0.0399(17) Uani 1 1 d . . . . .
H3 H 0.327631 0.550402 1.074694 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3273(6) 0.5720(3) 0.9457(5) 0.0405(17) Uani 1 1 d . . . . .
H4 H 0.240981 0.578071 0.934151 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4022(6) 0.5783(2) 0.8807(5) 0.0361(16) Uani 1 1 d . . . . .
H5 H 0.365948 0.588408 0.823242 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0143(6) 0.5074(2) 0.7721(4) 0.0262(13) Uani 1 1 d . . . . .
C7 C 1.1104(6) 0.4792(2) 0.7574(4) 0.0339(16) Uani 1 1 d . . . . .
H7 H 1.174668 0.473084 0.805031 0.041 Uiso 1 1 calc R U . . .
C8 C 1.1120(6) 0.4604(2) 0.6741(4) 0.0349(16) Uani 1 1 d . . . . .
H8 H 1.176800 0.441007 0.663613 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0171(6) 0.4701(2) 0.6054(4) 0.0336(15) Uani 1 1 d . . . . .
H9 H 1.014354 0.456513 0.548071 0.040 Uiso 1 1 calc R U . . .
C10 C 0.9280(6) 0.4993(2) 0.6211(4) 0.0301(14) Uani 1 1 d . . . . .
H10 H 0.865267 0.506580 0.573199 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7712(5) 0.57560(19) 0.6204(4) 0.0218(12) Uani 1 1 d . . . . .
C12 C 0.8425(6) 0.6103(2) 0.5973(5) 0.0335(15) Uani 1 1 d . . . . .
H12 H 0.910652 0.620060 0.638624 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8149(7) 0.6313(2) 0.5132(5) 0.0359(16) Uani 1 1 d . . . . .
C14 C 0.7145(7) 0.6184(2) 0.4534(5) 0.0369(16) Uani 1 1 d . . . . .
H14 H 0.693623 0.633164 0.397706 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6444(7) 0.5833(2) 0.4761(5) 0.0346(16) Uani 1 1 d . . . . .
C16 C 0.6722(6) 0.5620(2) 0.5587(4) 0.0318(15) Uani 1 1 d . . . . .
H16 H 0.623201 0.537967 0.572787 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8959(8) 0.6672(3) 0.4888(5) 0.050(2) Uani 1 1 d D . . . .
C18 C 0.5388(8) 0.5681(3) 0.4067(5) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.5322(5) 0.6000(2) 0.7275(4) 0.0253(13) Uani 1 1 d . . . . .
C20 C 0.5589(6) 0.6423(2) 0.7025(4) 0.0314(14) Uani 1 1 d . . . . .
H20 H 0.623708 0.657959 0.737101 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4916(7) 0.6619(2) 0.6274(5) 0.0358(16) Uani 1 1 d . . . . .
C22 C 0.3942(7) 0.6406(2) 0.5766(5) 0.0376(17) Uani 1 1 d . . . . .
H22 H 0.348024 0.654407 0.526189 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3660(6) 0.5989(2) 0.6010(4) 0.0321(15) Uani 1 1 d . . . . .
C24 C 0.4347(6) 0.5789(2) 0.6739(4) 0.0304(14) Uani 1 1 d . . . . .
H24 H 0.415320 0.549805 0.688174 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2550(7) 0.5758(3) 0.5526(5) 0.0455(19) Uani 1 1 d . . . . .
C26 C 0.5234(8) 0.7068(3) 0.6035(6) 0.055(2) Uani 1 1 d D . . . .
C27 C 0.8137(6) 0.6812(2) 0.9147(4) 0.0311(14) Uani 1 1 d . . . . .
C28 C 0.8343(8) 0.7172(3) 0.8642(6) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.908038 0.719229 0.836342 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7480(12) 0.7507(3) 0.8535(7) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.762239 0.775311 0.818026 0.090 Uiso 1 1 calc R U . . .
C30 C 0.6407(10) 0.7479(4) 0.8950(7) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.582363 0.771049 0.888508 0.087 Uiso 1 1 calc R U . . .
C31 C 0.6186(8) 0.7126(3) 0.9446(6) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.544927 0.711117 0.972634 0.074 Uiso 1 1 calc R U . . .
C32 C 0.7024(7) 0.6788(3) 0.9547(5) 0.0440(18) Uani 1 1 d . . . . .
H32 H 0.685447 0.653889 0.988518 0.053 Uiso 1 1 calc R U . . .
C33 C 0.9717(6) 0.6314(2) 1.0480(4) 0.0297(14) Uani 1 1 d . . . . .
C34 C 0.9448(8) 0.6639(3) 1.1070(5) 0.0457(19) Uani 1 1 d . . . . .
H34 H 0.892781 0.687496 1.085996 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9953(10) 0.6613(3) 1.1978(5) 0.064(3) Uani 1 1 d . . . . .
H35 H 0.976314 0.683358 1.238492 0.077 Uiso 1 1 calc R U . . .
C36 C 1.0720(9) 0.6276(3) 1.2295(5) 0.052(2) Uani 1 1 d . . . . .
H36 H 1.106775 0.626488 1.291189 0.062 Uiso 1 1 calc R U . . .
C37 C 1.0976(7) 0.5954(3) 1.1703(5) 0.0429(18) Uani 1 1 d . . . . .
H37 H 1.149578 0.571722 1.191382 0.052 Uiso 1 1 calc R U . . .
C38 C 1.0482(6) 0.5974(2) 1.0811(4) 0.0320(15) Uani 1 1 d . . . . .
H38 H 1.066830 0.575075 1.041055 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0573(6) 0.6542(2) 0.8842(4) 0.0287(14) Uani 1 1 d . . . . .
C40 C 1.1300(7) 0.6857(3) 0.9329(6) 0.048(2) Uani 1 1 d . . . . .
H40 H 1.107050 0.695693 0.988660 0.058 Uiso 1 1 calc R U . . .
C41 C 1.2341(9) 0.7027(3) 0.9021(7) 0.065(3) Uani 1 1 d . . . . .
H41 H 1.282113 0.724052 0.936649 0.078 Uiso 1 1 calc R U . . .
C42 C 1.2686(8) 0.6887(3) 0.8214(7) 0.059(2) Uani 1 1 d . . . . .
H42 H 1.339871 0.700621 0.799767 0.071 Uiso 1 1 calc R U . . .
C43 C 1.1991(7) 0.6571(3) 0.7719(5) 0.0455(19) Uani 1 1 d . . . . .
H43 H 1.222721 0.647317 0.716249 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0945(6) 0.6399(2) 0.8039(4) 0.0317(14) Uani 1 1 d . . . . .
H44 H 1.047921 0.617922 0.770097 0.038 Uiso 1 1 calc R U . . .
B1 B 0.6080(6) 0.5764(2) 0.8139(5) 0.0239(14) Uani 1 1 d D U . . .
B2 B 0.8145(6) 0.5512(2) 0.7164(4) 0.0243(14) Uani 1 1 d D U . . .
F1 F 0.895(2) 0.7013(5) 0.5488(12) 0.095(5) Uani 0.463(18) 1 d D U P A 1
F2 F 1.0087(14) 0.6571(6) 0.4871(19) 0.099(6) Uani 0.463(18) 1 d D U P A 1
F3 F 0.851(2) 0.6872(7) 0.4122(10) 0.077(5) Uani 0.463(18) 1 d D U P A 1
F1A F 0.8388(19) 0.6996(6) 0.4502(15) 0.097(6) Uani 0.537(18) 1 d D U P A 2
F2A F 0.9789(17) 0.6804(6) 0.5543(8) 0.085(5) Uani 0.537(18) 1 d D U P A 2
F3A F 0.9690(15) 0.6517(4) 0.4266(11) 0.085(5) Uani 0.537(18) 1 d D U P A 2
F4 F 0.4641(5) 0.60010(19) 0.3764(3) 0.0662(15) Uani 1 1 d . . . . .
F5 F 0.5814(5) 0.5499(2) 0.3371(3) 0.0765(18) Uani 1 1 d . . . . .
F6 F 0.4678(5) 0.53877(18) 0.4413(3) 0.0612(14) Uani 1 1 d . . . . .
F7 F 0.2687(4) 0.53307(16) 0.5497(3) 0.0533(12) Uani 1 1 d . . . . .
F8 F 0.1535(4) 0.58216(19) 0.5939(4) 0.0664(15) Uani 1 1 d . . . . .
F9 F 0.2258(5) 0.59016(18) 0.4675(3) 0.0618(14) Uani 1 1 d . . . . .
F10 F 0.6471(10) 0.7127(4) 0.6041(11) 0.092(4) Uani 0.626(15) 1 d D U P B 1
F11 F 0.4953(15) 0.7354(3) 0.6656(9) 0.099(4) Uani 0.626(15) 1 d D U P B 1
F12 F 0.4703(15) 0.7215(4) 0.5273(9) 0.098(5) Uani 0.626(15) 1 d D U P B 1
F10A F 0.549(2) 0.7079(6) 0.5145(11) 0.085(6) Uani 0.374(15) 1 d D U P B 2
F11A F 0.614(2) 0.7253(7) 0.6522(15) 0.092(6) Uani 0.374(15) 1 d D U P B 2
F12A F 0.4223(19) 0.7323(6) 0.5999(19) 0.104(6) Uani 0.374(15) 1 d D U P B 2
N1 N 0.5282(5) 0.57077(17) 0.8941(3) 0.0265(11) Uani 1 1 d . . . . .
N2 N 0.9258(5) 0.51859(17) 0.7035(3) 0.0240(11) Uani 1 1 d . . . . .
Os1 Os 0.81739(2) 0.57391(2) 0.85900(2) 0.02206(7) Uani 1 1 d . . . . .
P1 P 0.91676(15) 0.63384(5) 0.92555(10) 0.0239(3) Uani 1 1 d . . . . .
Se1 Se 0.75107(6) 0.55223(2) 1.00529(4) 0.02937(15) Uani 1 1 d . . . . .
Se2 Se 1.00373(6) 0.52756(2) 0.88891(4) 0.02636(14) Uani 1 1 d . . . . .
Se3 Se 0.67797(6) 0.51656(2) 0.77323(4) 0.02579(14) Uani 1 1 d . . . . .
H1A H 0.686(5) 0.6037(16) 0.831(4) 0.028(10) Uiso 1 1 d D U . . .
H2A H 0.848(6) 0.5824(14) 0.760(4) 0.026(10) Uiso 1 1 d D U . . .
C45 C 0.5882(17) 0.6588(6) 0.1909(11) 0.104(4) Uani 0.605(13) 1 d D U P C 1
C46 C 0.4657(19) 0.6493(6) 0.1572(12) 0.116(4) Uani 0.605(13) 1 d D U P C 1
H46 H 0.441277 0.620195 0.143327 0.139 Uiso 0.605(13) 1 calc R U P C 1
C47 C 0.3805(16) 0.6823(7) 0.1441(13) 0.108(4) Uani 0.605(13) 1 d D U P C 1
H47 H 0.296862 0.675530 0.121793 0.130 Uiso 0.605(13) 1 calc R U P C 1
C48 C 0.4110(19) 0.7227(6) 0.1614(13) 0.111(4) Uani 0.605(13) 1 d D U P C 1
H48 H 0.350256 0.744884 0.150324 0.134 Uiso 0.605(13) 1 calc R U P C 1
C49 C 0.533(2) 0.7333(6) 0.1963(16) 0.120(4) Uani 0.605(13) 1 d D U P C 1
H49 H 0.556743 0.762622 0.209261 0.143 Uiso 0.605(13) 1 calc R U P C 1
C50 C 0.6191(17) 0.7002(7) 0.2112(13) 0.115(4) Uani 0.605(13) 1 d D U P C 1
H50 H 0.701702 0.706794 0.236406 0.138 Uiso 0.605(13) 1 calc R U P C 1
C51 C 0.678(2) 0.6238(8) 0.2040(17) 0.144(7) Uani 0.605(13) 1 d D U P C 1
H51A H 0.706423 0.616371 0.146044 0.216 Uiso 0.605(13) 1 calc R U P C 1
H51B H 0.640224 0.598276 0.228303 0.216 Uiso 0.605(13) 1 calc R U P C 1
H51C H 0.749762 0.633150 0.246570 0.216 Uiso 0.605(13) 1 calc R U P C 1
C45' C 0.460(2) 0.6745(8) 0.1760(16) 0.113(4) Uani 0.395(13) 1 d D U P C 2
C46' C 0.472(2) 0.7178(8) 0.1765(19) 0.115(4) Uani 0.395(13) 1 d D U P C 2
H46' H 0.400069 0.735515 0.164380 0.138 Uiso 0.395(13) 1 calc R U P C 2
C47' C 0.589(3) 0.7374(8) 0.194(2) 0.116(4) Uani 0.395(13) 1 d D U P C 2
H47' H 0.596917 0.768058 0.194175 0.140 Uiso 0.395(13) 1 calc R U P C 2
C48' C 0.692(2) 0.7110(10) 0.2126(19) 0.116(5) Uani 0.395(13) 1 d D U P C 2
H48' H 0.772086 0.723454 0.225893 0.139 Uiso 0.395(13) 1 calc R U P C 2
C49' C 0.677(2) 0.6669(9) 0.211(2) 0.107(4) Uani 0.395(13) 1 d D U P C 2
H49' H 0.748834 0.649053 0.223683 0.128 Uiso 0.395(13) 1 calc R U P C 2
C50' C 0.565(2) 0.6480(7) 0.193(2) 0.112(4) Uani 0.395(13) 1 d D U P C 2
H50' H 0.557945 0.617300 0.191043 0.134 Uiso 0.395(13) 1 calc R U P C 2
C51' C 0.337(3) 0.6534(12) 0.157(3) 0.19(3) Uani 0.395(13) 1 d D U P C 2
H51D H 0.277277 0.668516 0.190847 0.292 Uiso 0.395(13) 1 calc R U P C 2
H51E H 0.343122 0.622997 0.176640 0.292 Uiso 0.395(13) 1 calc R U P C 2
H51F H 0.307628 0.654832 0.092602 0.292 Uiso 0.395(13) 1 calc R U P C 2


_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
C1 N1 1.362(8) . ?
C1 C2 1.416(9) . ?
C1 Se1 1.849(7) . ?
C2 C3 1.363(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(10) . ?
C4 H4 0.9500 . ?
C5 N1 1.377(8) . ?
C5 H5 0.9500 . ?
C6 N2 1.356(8) . ?
C6 C7 1.397(9) . ?
C6 Se2 1.869(6) . ?
C7 C8 1.376(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.368(8) . ?
C10 H10 0.9500 . ?
C11 C16 1.388(9) . ?
C11 C12 1.390(9) . ?
C11 B2 1.634(9) . ?
C12 C13 1.409(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(10) . ?
C13 C17 1.487(10) . ?
C14 C15 1.389(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(9) . ?
C15 C18 1.519(10) . ?
C16 H16 0.9500 . ?
C17 F2 1.268(15) . ?
C17 F1A 1.273(16) . ?
C17 F2A 1.308(13) . ?
C17 F3 1.335(16) . ?
C17 F1 1.381(15) . ?
C17 F3A 1.381(13) . ?
C18 F5 1.316(10) . ?
C18 F4 1.319(9) . ?
C18 F6 1.334(9) . ?
C19 C20 1.395(9) . ?
C19 C24 1.403(9) . ?
C19 B1 1.613(9) . ?
C20 C21 1.395(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(10) . ?
C21 C26 1.482(11) . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(9) . ?
C23 C25 1.503(10) . ?
C24 H24 0.9500 . ?
C25 F7 1.325(9) . ?
C25 F9 1.345(9) . ?
C25 F8 1.345(9) . ?
C26 F11A 1.278(17) . ?
C26 F12 1.289(12) . ?
C26 F11 1.343(13) . ?
C26 F12A 1.345(18) . ?
C26 F10 1.354(13) . ?
C26 F10A 1.390(17) . ?
C27 C28 1.376(10) . ?
C27 C32 1.417(10) . ?
C27 P1 1.834(7) . ?
C28 C29 1.387(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.387(9) . ?
C33 C34 1.389(10) . ?
C33 P1 1.851(7) . ?
C34 C35 1.398(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.385(9) . ?
C39 C40 1.397(10) . ?
C39 P1 1.828(6) . ?
C40 C41 1.377(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B1 N1 1.575(9) . ?
B1 Se3 2.113(7) . ?
B1 Os1 2.289(7) . ?
B1 H1A 1.20(3) . ?
B2 N2 1.603(9) . ?
B2 Se3 2.093(7) . ?
B2 Os1 2.237(7) . ?
B2 H2A 1.19(3) . ?
Os1 P1 2.2992(16) . ?
Os1 Se2 2.4705(7) . ?
Os1 Se1 2.4771(7) . ?
Os1 Se3 2.5612(7) . ?
Os1 H1A 1.70(6) . ?
Os1 H2A 1.59(6) . ?
C45 C50 1.344(16) . ?
C45 C46 1.392(16) . ?
C45 C51 1.453(17) . ?
C46 C47 1.371(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.304(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.404(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C45' C46' 1.341(17) . ?
C45' C50' 1.403(17) . ?
C45' C51' 1.48(2) . ?
C46' C47' 1.399(17) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.382(17) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.367(17) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.345(17) . ?
C49' H49' 0.9500 . ?
C50' H50' 0.9500 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.1(6) . . ?
N1 C1 Se1 121.6(5) . . ?
C2 C1 Se1 119.3(5) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.3(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 N1 123.2(6) . . ?
C4 C5 H5 118.4 . . ?
N1 C5 H5 118.4 . . ?
N2 C6 C7 120.7(6) . . ?
N2 C6 Se2 120.0(5) . . ?
C7 C6 Se2 119.2(5) . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.8(6) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 N2 122.3(6) . . ?
C9 C10 H10 118.8 . . ?
N2 C10 H10 118.8 . . ?
C16 C11 C12 118.5(6) . . ?
C16 C11 B2 123.7(6) . . ?
C12 C11 B2 117.7(5) . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 C17 120.0(6) . . ?
C12 C13 C17 119.6(7) . . ?
C13 C14 C15 118.7(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 C18 117.5(6) . . ?
C16 C15 C18 121.2(7) . . ?
C11 C16 C15 120.4(6) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
F1A C17 F2A 110.1(12) . . ?
F2 C17 F3 110.2(12) . . ?
F2 C17 F1 106.4(12) . . ?
F3 C17 F1 100.0(11) . . ?
F1A C17 F3A 104.8(11) . . ?
F2A C17 F3A 102.1(11) . . ?
F2 C17 C13 115.1(10) . . ?
F1A C17 C13 115.1(12) . . ?
F2A C17 C13 114.9(8) . . ?
F3 C17 C13 113.0(12) . . ?
F1 C17 C13 110.8(9) . . ?
F3A C17 C13 108.5(8) . . ?
F5 C18 F4 108.1(6) . . ?
F5 C18 F6 107.3(7) . . ?
F4 C18 F6 106.1(7) . . ?
F5 C18 C15 111.0(7) . . ?
F4 C18 C15 112.5(7) . . ?
F6 C18 C15 111.5(6) . . ?
C20 C19 C24 116.6(6) . . ?
C20 C19 B1 122.2(5) . . ?
C24 C19 B1 121.2(6) . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 121.4(7) . . ?
C22 C21 C26 119.7(6) . . ?
C20 C21 C26 118.9(7) . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 C25 120.4(6) . . ?
C24 C23 C25 119.1(6) . . ?
C23 C24 C19 122.3(6) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
F7 C25 F9 108.1(7) . . ?
F7 C25 F8 105.2(7) . . ?
F9 C25 F8 106.1(6) . . ?
F7 C25 C23 113.5(6) . . ?
F9 C25 C23 112.1(7) . . ?
F8 C25 C23 111.3(7) . . ?
F12 C26 F11 105.3(10) . . ?
F11A C26 F12A 109.0(14) . . ?
F12 C26 F10 106.9(10) . . ?
F11 C26 F10 102.7(10) . . ?
F11A C26 F10A 107.6(14) . . ?
F12A C26 F10A 102.0(12) . . ?
F11A C26 C21 117.7(11) . . ?
F12 C26 C21 116.6(8) . . ?
F11 C26 C21 111.5(8) . . ?
F12A C26 C21 109.9(11) . . ?
F10 C26 C21 112.7(8) . . ?
F10A C26 C21 109.5(10) . . ?
C28 C27 C32 118.7(7) . . ?
C28 C27 P1 123.4(6) . . ?
C32 C27 P1 117.8(6) . . ?
C27 C28 C29 120.4(9) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.8(9) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.6(8) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.4(9) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.1(8) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C38 C33 C34 118.8(6) . . ?
C38 C33 P1 119.1(5) . . ?
C34 C33 P1 122.0(5) . . ?
C33 C34 C35 119.2(7) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 121.3(8) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 119.0(7) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 121.5(7) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C44 C39 C40 117.6(6) . . ?
C44 C39 P1 122.1(5) . . ?
C40 C39 P1 120.2(5) . . ?
C41 C40 C39 121.6(8) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C40 120.0(8) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 119.7(7) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.9(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 121.1(7) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
N1 B1 C19 112.5(5) . . ?
N1 B1 Se3 112.1(4) . . ?
C19 B1 Se3 109.2(4) . . ?
N1 B1 Os1 113.3(4) . . ?
C19 B1 Os1 129.6(4) . . ?
Se3 B1 Os1 71.0(2) . . ?
N1 B1 H1A 111(3) . . ?
C19 B1 H1A 98(3) . . ?
Se3 B1 H1A 114(3) . . ?
Os1 B1 H1A 46(3) . . ?
N2 B2 C11 108.6(5) . . ?
N2 B2 Se3 108.3(4) . . ?
C11 B2 Se3 116.8(4) . . ?
N2 B2 Os1 113.0(4) . . ?
C11 B2 Os1 131.2(5) . . ?
Se3 B2 Os1 72.4(2) . . ?
N2 B2 H2A 113(3) . . ?
C11 B2 H2A 98(3) . . ?
Se3 B2 H2A 112(3) . . ?
Os1 B2 H2A 43(3) . . ?
C1 N1 C5 118.4(6) . . ?
C1 N1 B1 121.3(5) . . ?
C5 N1 B1 120.3(5) . . ?
C6 N2 C10 118.5(5) . . ?
C6 N2 B2 122.7(5) . . ?
C10 N2 B2 118.7(5) . . ?
B2 Os1 B1 80.7(3) . . ?
B2 Os1 P1 127.66(19) . . ?
B1 Os1 P1 119.60(19) . . ?
B2 Os1 Se2 84.45(19) . . ?
B1 Os1 Se2 146.40(18) . . ?
P1 Os1 Se2 93.28(4) . . ?
B2 Os1 Se1 141.67(19) . . ?
B1 Os1 Se1 83.03(18) . . ?
P1 Os1 Se1 90.50(4) . . ?
Se2 Os1 Se1 90.49(2) . . ?
B2 Os1 Se3 51.17(18) . . ?
B1 Os1 Se3 51.27(18) . . ?
P1 Os1 Se3 170.04(4) . . ?
Se2 Os1 Se3 96.33(2) . . ?
Se1 Os1 Se3 92.01(2) . . ?
B2 Os1 H1A 92(2) . . ?
B1 Os1 H1A 30.7(10) . . ?
P1 Os1 H1A 90.3(12) . . ?
Se2 Os1 H1A 175.8(18) . . ?
Se1 Os1 H1A 92(2) . . ?
Se3 Os1 H1A 80.0(12) . . ?
B2 Os1 H2A 30.6(12) . . ?
B1 Os1 H2A 92(2) . . ?
P1 Os1 H2A 97.4(12) . . ?
Se2 Os1 H2A 90(2) . . ?
Se1 Os1 H2A 172.1(13) . . ?
Se3 Os1 H2A 80.1(13) . . ?
H1A Os1 H2A 87(3) . . ?
C39 P1 C27 103.0(3) . . ?
C39 P1 C33 99.8(3) . . ?
C27 P1 C33 103.7(3) . . ?
C39 P1 Os1 119.7(2) . . ?
C27 P1 Os1 110.7(2) . . ?
C33 P1 Os1 117.9(2) . . ?
C1 Se1 Os1 99.9(2) . . ?
C6 Se2 Os1 99.74(19) . . ?
B2 Se3 B1 88.3(3) . . ?
B2 Se3 Os1 56.38(19) . . ?
B1 Se3 Os1 57.70(18) . . ?
C50 C45 C46 118.7(11) . . ?
C50 C45 C51 122(2) . . ?
C46 C45 C51 119(2) . . ?
C47 C46 C45 119.5(11) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 121.9(12) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 120.1(11) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 118.3(11) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C45 C50 C49 121.5(11) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46' C45' C50' 120.0(12) . . ?
C46' C45' C51' 121.5(13) . . ?
C50' C45' C51' 118.5(13) . . ?
C45' C46' C47' 121.0(12) . . ?
C45' C46' H46' 119.5 . . ?
C47' C46' H46' 119.5 . . ?
C48' C47' C46' 118.5(12) . . ?
C48' C47' H47' 120.7 . . ?
C46' C47' H47' 120.7 . . ?
C49' C48' C47' 119.5(12) . . ?
C49' C48' H48' 120.3 . . ?
C47' C48' H48' 120.3 . . ?
C50' C49' C48' 122.1(12) . . ?
C50' C49' H49' 118.9 . . ?
C48' C49' H49' 118.9 . . ?
C49' C50' C45' 118.8(12) . . ?
C49' C50' H50' 120.6 . . ?
C45' C50' H50' 120.6 . . ?
C45' C51' H51D 109.5 . . ?
C45' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C45' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_dg21fn
_database_code_depnum_ccdc_archive 'CCDC 2472945'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar Patel'
;Indian Institute Of Technology Madras
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-11-26 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         'C66 H45 B F12 N2 Os P2 S4, 0.5[C7 H8]'
_chemical_formula_sum            'C69.50 H49 B F12 N2 Os P2 S4'
_chemical_formula_weight         1531.29

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'
F F 0.0171 0.0103 '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'

_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                   20.9226(9)
_cell_length_b                   24.4708(12)
_cell_length_c                   24.7349(12)
_cell_angle_alpha                73.662(2)
_cell_angle_beta                 84.215(2)
_cell_angle_gamma                87.098(2)
_cell_volume                     12087.5(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.6

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             4578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.789
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            369701
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_av_R_equivalents  0.2795
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             42528
_reflns_number_gt                22231
_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       'Bruker APEX6'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (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)+(0.0767P)²] 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         42528
_refine_ls_number_parameters     2745
_refine_ls_number_restraints     1284
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.988
_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
C1 C 0.7300(5) 0.6483(4) 0.7816(5) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.6771(6) 0.6414(4) 0.8209(5) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.635180 0.648122 0.808478 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6850(6) 0.6243(4) 0.8793(5) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.648412 0.619449 0.906108 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7454(6) 0.6147(4) 0.8971(5) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.750560 0.601760 0.936419 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7988(6) 0.6236(4) 0.8587(5) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.840622 0.618035 0.871455 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7912(5) 0.6408(4) 0.8008(5) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.828040 0.647476 0.774257 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7943(5) 0.6533(4) 0.6752(5) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.8200(5) 0.5980(4) 0.6959(5) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.796944 0.572136 0.726832 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8755(6) 0.5801(5) 0.6738(6) 0.065(3) Uani 1 1 d . . . . .
H9 H 0.890766 0.542202 0.689101 0.078 Uiso 1 1 calc R U . . .
C10 C 0.9107(6) 0.6164(6) 0.6289(6) 0.076(4) Uani 1 1 d . . . . .
H10 H 0.950208 0.603669 0.613582 0.092 Uiso 1 1 calc R U . . .
C11 C 0.8876(6) 0.6721(6) 0.6063(6) 0.075(4) Uani 1 1 d . . . . .
H11 H 0.910949 0.697533 0.575226 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8295(5) 0.6894(5) 0.6304(5) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.813771 0.727213 0.615399 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7299(5) 0.7523(4) 0.6938(4) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.7531(5) 0.7747(4) 0.7337(5) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.765391 0.750037 0.768323 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7583(5) 0.8335(5) 0.7228(5) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.774893 0.848055 0.750232 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7406(6) 0.8706(5) 0.6746(5) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.743534 0.910530 0.668506 0.076 Uiso 1 1 calc R U . . .
C17 C 0.7180(5) 0.8485(4) 0.6343(5) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.706224 0.873928 0.599872 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7122(5) 0.7910(4) 0.6430(5) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.696318 0.777189 0.614848 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5540(5) 0.7250(4) 0.7554(5) 0.047(3) Uani 1 1 d . . . . .
C20 C 0.5169(6) 0.6942(5) 0.8022(5) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.487805 0.667565 0.797732 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5206(6) 0.7006(5) 0.8544(5) 0.067(3) Uani 1 1 d . . . . .
H21 H 0.493847 0.679068 0.885646 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5633(6) 0.7384(5) 0.8626(5) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.566734 0.741996 0.899421 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5999(6) 0.7702(5) 0.8179(5) 0.061(3) Uani 1 1 d . . . . .
H23 H 0.629423 0.796058 0.823312 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5945(5) 0.7651(4) 0.7643(4) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.618705 0.789169 0.732832 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5496(5) 0.7887(4) 0.6386(4) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.5678(5) 0.7988(4) 0.5816(5) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.586327 0.768950 0.567126 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5587(5) 0.8526(5) 0.5457(5) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.570695 0.859357 0.506331 0.081 Uiso 1 1 calc R U . . .
C28 C 0.5329(6) 0.8960(5) 0.5655(5) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.527844 0.932845 0.540230 0.079 Uiso 1 1 calc R U . . .
C29 C 0.5144(6) 0.8866(5) 0.6216(6) 0.071(4) Uani 1 1 d . . . . .
H29 H 0.496113 0.916879 0.635475 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5221(6) 0.8325(5) 0.6587(5) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.508362 0.825831 0.697786 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4732(5) 0.6914(4) 0.6861(4) 0.046(3) Uani 1 1 d . . . . .
C32 C 0.4257(5) 0.7275(5) 0.6593(5) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.435825 0.765017 0.637068 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3632(6) 0.7086(6) 0.6650(6) 0.081(4) Uani 1 1 d . . . . .
H33 H 0.331358 0.733088 0.645190 0.097 Uiso 1 1 calc R U . . .
C34 C 0.3460(6) 0.6551(7) 0.6989(7) 0.091(5) Uani 1 1 d . . . . .
H34 H 0.302525 0.643726 0.704670 0.109 Uiso 1 1 calc R U . . .
C35 C 0.3943(7) 0.6185(6) 0.7243(7) 0.087(4) Uani 1 1 d . . . . .
H35 H 0.384085 0.581029 0.746439 0.105 Uiso 1 1 calc R U . . .
C36 C 0.4562(6) 0.6361(5) 0.7175(5) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.488565 0.610187 0.734634 0.079 Uiso 1 1 calc R U . . .
C37 C 0.6614(5) 0.5366(4) 0.7156(4) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.7294(5) 0.5401(4) 0.6388(5) 0.046(3) Uani 1 1 d . . . . .
C39 C 0.7647(5) 0.5619(5) 0.5876(5) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.761926 0.601148 0.567853 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8046(5) 0.5244(5) 0.5657(5) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.827000 0.537665 0.529268 0.068 Uiso 1 1 calc R U . . .
C41 C 0.8122(5) 0.4673(6) 0.5969(7) 0.082(4) Uani 1 1 d . . . . .
H41 H 0.841207 0.442868 0.582093 0.098 Uiso 1 1 calc R U . . .
C42 C 0.7781(6) 0.4461(5) 0.6488(6) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.783176 0.407366 0.669676 0.077 Uiso 1 1 calc R U . . .
C43 C 0.7372(4) 0.4820(4) 0.6692(5) 0.047(3) Uani 1 1 d . . . . .
C44 C 0.6548(4) 0.6592(4) 0.5324(4) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.6432(4) 0.6323(4) 0.4442(4) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.6416(5) 0.6221(4) 0.3918(4) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.671315 0.639940 0.361042 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5967(5) 0.5860(4) 0.3847(4) 0.048(3) Uani 1 1 d . . . . .
H47 H 0.595441 0.578379 0.349281 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5534(5) 0.5611(4) 0.4301(5) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.522617 0.536202 0.424919 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5531(4) 0.5706(4) 0.4815(4) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.522091 0.553462 0.511528 0.048 Uiso 1 1 calc R U . . .
C50 C 0.5994(4) 0.6063(4) 0.4894(4) 0.042(2) Uani 1 1 d . . . . .
C51 C 0.4892(4) 0.6290(4) 0.5742(4) 0.042(2) Uani 1 1 d . . . . .
C52 C 0.4848(5) 0.6853(4) 0.5381(4) 0.048(3) Uani 1 1 d . . . . .
H52 H 0.522287 0.707639 0.527445 0.058 Uiso 1 1 calc R U . . .
C53 C 0.4280(5) 0.7080(4) 0.5183(4) 0.054(3) Uani 1 1 d D . . . .
C54 C 0.3723(5) 0.6779(5) 0.5315(4) 0.054(3) Uani 1 1 d . . . . .
H54 H 0.333305 0.694359 0.517004 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3746(4) 0.6230(5) 0.5664(5) 0.052(3) Uani 1 1 d D . . . .
C56 C 0.4315(4) 0.5986(4) 0.5882(4) 0.047(3) Uani 1 1 d . . . . .
H56 H 0.431500 0.560917 0.612694 0.057 Uiso 1 1 calc R U . . .
C57 C 0.4272(6) 0.7671(5) 0.4791(5) 0.079(4) Uani 1 1 d D . . . .
C58 C 0.3159(5) 0.5873(5) 0.5808(5) 0.083(4) Uani 1 1 d D . . . .
C59 C 0.5602(4) 0.5356(4) 0.6230(4) 0.039(2) Uani 1 1 d . . . . .
C60 C 0.5236(5) 0.5136(4) 0.6754(4) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.499120 0.539258 0.692280 0.054 Uiso 1 1 calc R U . . .
C61 C 0.5222(5) 0.4544(4) 0.7036(5) 0.051(3) Uani 1 1 d D . . . .
C62 C 0.5557(5) 0.4162(5) 0.6794(5) 0.060(3) Uani 1 1 d . . . . .
H62 H 0.553598 0.376499 0.697674 0.071 Uiso 1 1 calc R U . . .
C63 C 0.5921(5) 0.4355(4) 0.6291(5) 0.050(3) Uani 1 1 d D . . . .
C64 C 0.5957(5) 0.4936(4) 0.6026(5) 0.047(3) Uani 1 1 d . . . . .
H64 H 0.623503 0.505821 0.568935 0.056 Uiso 1 1 calc R U . . .
C65 C 0.4889(5) 0.4331(4) 0.7605(5) 0.069(4) Uani 1 1 d D . . . .
C66 C 0.6238(6) 0.3954(5) 0.5992(5) 0.073(4) Uani 1 1 d D . . . .
B1 B 0.5579(5) 0.6017(5) 0.5942(5) 0.036(3) Uani 1 1 d D U . . .
F1 F 0.4861(5) 0.7870(6) 0.4570(8) 0.105(5) Uani 0.638(7) 1 d D U P A 1
F2 F 0.4046(11) 0.8046(7) 0.5077(7) 0.128(6) Uani 0.638(7) 1 d D U P A 1
F3 F 0.3932(9) 0.7752(6) 0.4361(7) 0.111(5) Uani 0.638(7) 1 d D U P A 1
F1' F 0.459(2) 0.7709(12) 0.4284(10) 0.130(8) Uani 0.362(7) 1 d D U P A 2
F2' F 0.3674(10) 0.7886(11) 0.4719(15) 0.111(8) Uani 0.362(7) 1 d D U P A 2
F3' F 0.4490(19) 0.8071(10) 0.4978(14) 0.104(8) Uani 0.362(7) 1 d D U P A 2
F4 F 0.2635(9) 0.6139(9) 0.5635(11) 0.126(9) Uani 0.517(14) 1 d D U P B 1
F5 F 0.3223(7) 0.5426(7) 0.5547(8) 0.102(6) Uani 0.517(14) 1 d D U P B 1
F6 F 0.3069(10) 0.5587(10) 0.6345(5) 0.104(7) Uani 0.517(14) 1 d D U P B 1
F4' F 0.2770(9) 0.6013(11) 0.5400(7) 0.092(6) Uani 0.483(14) 1 d D U P B 2
F5' F 0.3212(9) 0.5353(7) 0.6101(13) 0.112(8) Uani 0.483(14) 1 d D U P B 2
F6' F 0.2747(7) 0.6085(9) 0.6190(9) 0.096(6) Uani 0.483(14) 1 d D U P B 2
F7 F 0.4492(3) 0.4712(3) 0.7755(3) 0.090(2) Uani 1 1 d D . . . .
F8 F 0.4541(4) 0.3871(3) 0.7665(3) 0.099(3) Uani 1 1 d D . . . .
F9 F 0.5305(3) 0.4175(3) 0.8000(3) 0.089(2) Uani 1 1 d D . . . .
F10 F 0.6088(7) 0.3402(4) 0.6251(7) 0.101(4) Uani 0.638(7) 1 d D U P A 1
F11 F 0.6042(7) 0.4030(6) 0.5470(6) 0.103(4) Uani 0.638(7) 1 d D U P A 1
F12 F 0.6864(5) 0.3967(7) 0.5924(7) 0.092(4) Uani 0.638(7) 1 d D U P A 1
F10' F 0.6586(14) 0.3577(11) 0.6372(10) 0.107(7) Uani 0.362(7) 1 d D U P A 2
F11' F 0.5848(12) 0.3669(13) 0.5803(15) 0.103(7) Uani 0.362(7) 1 d D U P A 2
F12' F 0.6694(13) 0.4174(10) 0.5579(12) 0.107(8) Uani 0.362(7) 1 d D U P A 2
N1 N 0.6862(4) 0.5693(3) 0.6671(3) 0.0403(19) Uani 1 1 d . . . . .
N2 N 0.6081(4) 0.6215(3) 0.5399(3) 0.0410(19) Uani 1 1 d . . . . .
Os1 Os 0.63335(2) 0.64798(2) 0.66775(2) 0.04087(12) Uani 1 1 d . . . . .
P1 P 0.71805(13) 0.67591(11) 0.70604(12) 0.0441(7) Uani 1 1 d . . . . .
P2 P 0.55630(13) 0.71383(11) 0.68483(12) 0.0447(7) Uani 1 1 d . . . . .
S1 S 0.60628(13) 0.57037(11) 0.75258(12) 0.0495(7) Uani 1 1 d . . . . .
S2 S 0.68815(13) 0.46623(11) 0.73244(13) 0.0552(7) Uani 1 1 d . . . . .
S3 S 0.67912(12) 0.69290(10) 0.57674(11) 0.0418(6) Uani 1 1 d . . . . .
S4 S 0.69409(12) 0.67490(11) 0.46400(12) 0.0479(7) Uani 1 1 d . . . . .
H1A H 0.567(4) 0.625(3) 0.627(3) 0.039(11) Uiso 1 1 d D U . . .
C67 C 0.5663(5) -0.0963(4) 0.9278(4) 0.041(2) Uani 1 1 d . . . . .
C68 C 0.5451(5) -0.1270(4) 0.8930(4) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.573546 -0.135291 0.863700 0.051 Uiso 1 1 calc R U . . .
C69 C 0.4816(5) -0.1453(4) 0.9019(5) 0.047(3) Uani 1 1 d . . . . .
H69 H 0.467236 -0.166856 0.879169 0.057 Uiso 1 1 calc R U . . .
C70 C 0.4403(5) -0.1324(4) 0.9431(5) 0.050(3) Uani 1 1 d . . . . .
H70 H 0.397041 -0.144249 0.948433 0.060 Uiso 1 1 calc R U . . .
C71 C 0.4614(5) -0.1020(4) 0.9770(4) 0.049(3) Uani 1 1 d . . . . .
H71 H 0.432521 -0.093400 1.005810 0.058 Uiso 1 1 calc R U . . .
C72 C 0.5238(5) -0.0840(4) 0.9694(4) 0.043(2) Uani 1 1 d . . . . .
H72 H 0.537681 -0.063126 0.992993 0.052 Uiso 1 1 calc R U . . .
C73 C 0.6959(4) -0.1332(4) 0.9059(4) 0.038(2) Uani 1 1 d . . . . .
C74 C 0.6728(5) -0.1883(4) 0.9298(4) 0.048(3) Uani 1 1 d . . . . .
H74 H 0.631253 -0.193361 0.949624 0.058 Uiso 1 1 calc R U . . .
C75 C 0.7099(5) -0.2355(4) 0.9249(4) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.693670 -0.272663 0.941487 0.059 Uiso 1 1 calc R U . . .
C76 C 0.7718(6) -0.2286(4) 0.8952(5) 0.061(3) Uani 1 1 d . . . . .
H76 H 0.796664 -0.260824 0.890588 0.073 Uiso 1 1 calc R U . . .
C77 C 0.7956(5) -0.1742(5) 0.8730(5) 0.059(3) Uani 1 1 d . . . . .
H77 H 0.837669 -0.168671 0.854246 0.070 Uiso 1 1 calc R U . . .
C78 C 0.7567(5) -0.1274(5) 0.8787(5) 0.056(3) Uani 1 1 d . . . . .
H78 H 0.773044 -0.090181 0.863089 0.067 Uiso 1 1 calc R U . . .
C79 C 0.6663(4) -0.0660(4) 0.9830(4) 0.038(2) Uani 1 1 d . . . . .
C80 C 0.6895(4) -0.1137(4) 1.0224(4) 0.045(3) Uani 1 1 d . . . . .
H80 H 0.694951 -0.148896 1.013273 0.055 Uiso 1 1 calc R U . . .
C81 C 0.7048(5) -0.1105(5) 1.0746(5) 0.054(3) Uani 1 1 d . . . . .
H81 H 0.720420 -0.143699 1.100726 0.065 Uiso 1 1 calc R U . . .
C82 C 0.6977(5) -0.0598(4) 1.0895(4) 0.050(3) Uani 1 1 d . . . . .
H82 H 0.708684 -0.057627 1.125199 0.059 Uiso 1 1 calc R U . . .
C83 C 0.6742(5) -0.0121(4) 1.0506(4) 0.052(3) Uani 1 1 d . . . . .
H83 H 0.669151 0.023270 1.059443 0.062 Uiso 1 1 calc R U . . .
C84 C 0.6581(4) -0.0160(4) 0.9995(4) 0.045(3) Uani 1 1 d . . . . .
H84 H 0.640678 0.016764 0.974201 0.054 Uiso 1 1 calc R U . . .
C85 C 0.8148(5) -0.0010(4) 0.8840(5) 0.049(3) Uani 1 1 d . . . . .
C86 C 0.8171(5) -0.0323(4) 0.9410(5) 0.058(3) Uani 1 1 d . . . . .
H86 H 0.784832 -0.026374 0.968787 0.069 Uiso 1 1 calc R U . . .
C87 C 0.8666(6) -0.0717(5) 0.9566(6) 0.074(4) Uani 1 1 d . . . . .
H87 H 0.867234 -0.093080 0.995124 0.089 Uiso 1 1 calc R U . . .
C88 C 0.9141(6) -0.0805(5) 0.9183(6) 0.076(4) Uani 1 1 d . . . . .
H88 H 0.947831 -0.107421 0.930171 0.091 Uiso 1 1 calc R U . . .
C89 C 0.9134(5) -0.0500(5) 0.8612(6) 0.083(4) Uani 1 1 d . . . . .
H89 H 0.946391 -0.056079 0.834032 0.100 Uiso 1 1 calc R U . . .
C90 C 0.8639(5) -0.0106(5) 0.8448(5) 0.061(3) Uani 1 1 d . . . . .
H90 H 0.863440 0.010251 0.806122 0.073 Uiso 1 1 calc R U . . .
C91 C 0.7450(5) 0.0911(4) 0.9138(4) 0.047(2) Uani 1 1 d . U . . .
C92 C 0.7973(6) 0.0912(5) 0.9454(5) 0.065(3) Uani 1 1 d . U . . .
H92 H 0.833038 0.066047 0.943775 0.078 Uiso 1 1 calc R U . . .
C93 C 0.7963(6) 0.1287(5) 0.9793(5) 0.072(3) Uani 1 1 d . U . . .
H93 H 0.831551 0.128917 1.000616 0.087 Uiso 1 1 calc R U . . .
C94 C 0.7444(6) 0.1650(5) 0.9815(5) 0.073(3) Uani 1 1 d . U . . .
H94 H 0.743001 0.189216 1.005683 0.088 Uiso 1 1 calc R U . . .
C95 C 0.6937(6) 0.1663(5) 0.9483(5) 0.064(3) Uani 1 1 d . U . . .
H95 H 0.658695 0.192620 0.948400 0.077 Uiso 1 1 calc R U . . .
C96 C 0.6952(5) 0.1279(4) 0.9145(5) 0.055(3) Uani 1 1 d . U . . .
H96 H 0.660752 0.128255 0.892234 0.067 Uiso 1 1 calc R U . . .
C97 C 0.7884(5) 0.0989(4) 0.7995(5) 0.049(3) Uani 1 1 d . . . . .
C98 C 0.8165(5) 0.1485(5) 0.8029(5) 0.065(3) Uani 1 1 d . . . . .
H98 H 0.811110 0.158871 0.837381 0.078 Uiso 1 1 calc R U . . .
C99 C 0.8531(6) 0.1833(6) 0.7553(7) 0.082(4) Uani 1 1 d . . . . .
H99 H 0.872169 0.216696 0.758066 0.098 Uiso 1 1 calc R U . . .
C100 C 0.8607(6) 0.1691(6) 0.7068(7) 0.080(4) Uani 1 1 d . . . . .
H100 H 0.884981 0.192613 0.675035 0.096 Uiso 1 1 calc R U . . .
C101 C 0.8336(5) 0.1202(6) 0.7025(6) 0.072(4) Uani 1 1 d . . . . .
H101 H 0.840088 0.110052 0.667921 0.087 Uiso 1 1 calc R U . . .
C102 C 0.7963(5) 0.0851(5) 0.7490(5) 0.060(3) Uani 1 1 d . . . . .
H102 H 0.776743 0.052258 0.745434 0.072 Uiso 1 1 calc R U . . .
C103 C 0.6231(5) -0.0419(4) 0.7659(4) 0.043(2) Uani 1 1 d . . . . .
C104 C 0.5200(4) -0.0275(4) 0.7956(4) 0.038(2) Uani 1 1 d . . . . .
C105 C 0.4661(5) -0.0094(4) 0.8245(4) 0.042(2) Uani 1 1 d . . . . .
H105 H 0.471025 0.013365 0.849146 0.050 Uiso 1 1 calc R U . . .
C106 C 0.4068(5) -0.0243(4) 0.8172(4) 0.049(3) Uani 1 1 d . . . . .
H106 H 0.370045 -0.011750 0.836729 0.058 Uiso 1 1 calc R U . . .
C107 C 0.3992(5) -0.0587(5) 0.7804(5) 0.060(3) Uani 1 1 d . . . . .
H107 H 0.357375 -0.069504 0.776288 0.071 Uiso 1 1 calc R U . . .
C108 C 0.4511(5) -0.0764(4) 0.7512(4) 0.050(3) Uani 1 1 d . . . . .
H108 H 0.445892 -0.099192 0.726649 0.060 Uiso 1 1 calc R U . . .
C109 C 0.5116(5) -0.0603(4) 0.7580(4) 0.040(2) Uani 1 1 d . . . . .
C110 C 0.6569(5) 0.1765(4) 0.7335(4) 0.045(2) Uani 1 1 d . . . . .
C111 C 0.6607(4) 0.2090(4) 0.7715(5) 0.047(3) Uani 1 1 d . . . . .
H111 H 0.638560 0.196991 0.808096 0.056 Uiso 1 1 calc R U . . .
C112 C 0.6961(5) 0.2581(4) 0.7569(5) 0.059(3) Uani 1 1 d D . . . .
C113 C 0.7298(5) 0.2774(5) 0.7044(6) 0.066(3) Uani 1 1 d . . . . .
H113 H 0.753982 0.311088 0.694956 0.079 Uiso 1 1 calc R U . . .
C114 C 0.7272(4) 0.2465(4) 0.6667(5) 0.052(3) Uani 1 1 d D . . . .
C115 C 0.6908(5) 0.1974(4) 0.6808(5) 0.051(3) Uani 1 1 d . . . . .
H115 H 0.689187 0.177350 0.653254 0.061 Uiso 1 1 calc R U . . .
C116 C 0.6977(6) 0.2907(5) 0.7989(5) 0.082(4) Uani 1 1 d D . . . .
C117 C 0.7631(5) 0.2649(5) 0.6095(5) 0.063(3) Uani 1 1 d D . . . .
C118 C 0.5380(4) 0.1083(4) 0.8424(4) 0.039(2) Uani 1 1 d . . . . .
C119 C 0.5097(4) 0.1778(4) 0.7664(4) 0.042(2) Uani 1 1 d . . . . .
C120 C 0.5128(5) 0.2125(4) 0.7101(4) 0.049(3) Uani 1 1 d . . . . .
H120 H 0.545486 0.206599 0.682593 0.059 Uiso 1 1 calc R U . . .
C121 C 0.4655(5) 0.2566(4) 0.6956(5) 0.059(3) Uani 1 1 d . . . . .
H121 H 0.466173 0.280726 0.658052 0.071 Uiso 1 1 calc R U . . .
C122 C 0.4192(5) 0.2643(5) 0.7360(5) 0.059(3) Uani 1 1 d . . . . .
H122 H 0.388477 0.294518 0.725867 0.071 Uiso 1 1 calc R U . . .
C123 C 0.4151(5) 0.2296(4) 0.7914(5) 0.056(3) Uani 1 1 d . . . . .
H123 H 0.382242 0.235188 0.818846 0.067 Uiso 1 1 calc R U . . .
C124 C 0.4609(5) 0.1866(4) 0.8046(5) 0.048(3) Uani 1 1 d . . . . .
C125 C 0.6017(5) 0.0942(4) 0.7016(4) 0.043(2) Uani 1 1 d . . . . .
C126 C 0.6540(5) 0.0790(4) 0.6681(4) 0.045(3) Uani 1 1 d . . . . .
H126 H 0.696529 0.081056 0.677594 0.054 Uiso 1 1 calc R U . . .
C127 C 0.6437(5) 0.0608(5) 0.6205(5) 0.061(3) Uani 1 1 d D . . . .
C128 C 0.5841(6) 0.0574(5) 0.6045(5) 0.062(3) Uani 1 1 d . . . . .
H128 H 0.578668 0.046502 0.571256 0.075 Uiso 1 1 calc R U . . .
C129 C 0.5307(5) 0.0703(4) 0.6385(5) 0.047(3) Uani 1 1 d D . . . .
C130 C 0.5399(5) 0.0877(4) 0.6854(4) 0.042(2) Uani 1 1 d . . . . .
H130 H 0.503185 0.095663 0.708087 0.050 Uiso 1 1 calc R U . . .
C131 C 0.7009(6) 0.0473(5) 0.5845(5) 0.072(4) Uani 1 1 d D . . . .
C132 C 0.4648(5) 0.0667(5) 0.6234(5) 0.069(3) Uani 1 1 d D . . . .
B2 B 0.6151(5) 0.1184(5) 0.7523(5) 0.043(3) Uani 1 1 d D U . . .
F13 F 0.6487(6) 0.2849(6) 0.8374(6) 0.092(4) Uani 0.638(7) 1 d D U P A 1
F14 F 0.7486(6) 0.2650(5) 0.8347(5) 0.092(4) Uani 0.638(7) 1 d D U P A 1
F15 F 0.7172(7) 0.3424(6) 0.7792(11) 0.091(5) Uani 0.638(7) 1 d D U P A 1
F13' F 0.6933(15) 0.2674(9) 0.8523(8) 0.100(7) Uani 0.362(7) 1 d D U P A 2
F14' F 0.7391(11) 0.3333(10) 0.7854(18) 0.076(7) Uani 0.362(7) 1 d D U P A 2
F15' F 0.6386(8) 0.3281(9) 0.7956(10) 0.090(6) Uani 0.362(7) 1 d D U P A 2
F16 F 0.8059(3) 0.3041(3) 0.6068(3) 0.106(3) Uani 1 1 d D . . . .
F17 F 0.7936(3) 0.2235(3) 0.5933(3) 0.086(2) Uani 1 1 d D . . . .
F18 F 0.7247(3) 0.2894(3) 0.5693(3) 0.084(2) Uani 1 1 d D . . . .
F19 F 0.6952(7) -0.0017(6) 0.5720(8) 0.111(5) Uani 0.638(7) 1 d D U P A 1
F20 F 0.7563(7) 0.0369(10) 0.6119(7) 0.123(5) Uani 0.638(7) 1 d D U P A 1
F21 F 0.7154(9) 0.0864(6) 0.5382(7) 0.123(6) Uani 0.638(7) 1 d D U P A 1
F19' F 0.7299(18) -0.0003(13) 0.6069(14) 0.125(9) Uani 0.362(7) 1 d D U P A 2
F20' F 0.6846(13) 0.0559(15) 0.5313(9) 0.109(8) Uani 0.362(7) 1 d D U P A 2
F21' F 0.7504(12) 0.0829(13) 0.5775(15) 0.109(7) Uani 0.362(7) 1 d D U P A 2
F22 F 0.4379(3) 0.1170(3) 0.6027(3) 0.087(2) Uani 1 1 d D . . . .
F23 F 0.4614(4) 0.0399(4) 0.5845(4) 0.120(3) Uani 1 1 d D . . . .
F24 F 0.4245(3) 0.0410(4) 0.6664(3) 0.123(4) Uani 1 1 d D . . . .
N3 N 0.5835(4) -0.0188(3) 0.7994(3) 0.0363(18) Uani 1 1 d . . . . .
N4 N 0.5523(3) 0.1315(3) 0.7881(3) 0.0373(19) Uani 1 1 d . . . . .
Os2 Os 0.65461(2) 0.01401(2) 0.84037(2) 0.03772(11) Uani 1 1 d . . . . .
P3 P 0.74717(12) 0.04897(11) 0.86177(12) 0.0452(7) Uani 1 1 d . . . . .
P4 P 0.64902(12) -0.06926(10) 0.91316(11) 0.0379(6) Uani 1 1 d . . . . .
S5 S 0.70273(12) -0.03418(10) 0.77151(11) 0.0458(6) Uani 1 1 d . . . . .
S6 S 0.58533(13) -0.07792(11) 0.72787(12) 0.0484(7) Uani 1 1 d . . . . .
S7 S 0.57441(12) 0.05496(10) 0.89028(11) 0.0405(6) Uani 1 1 d . . . . .
S8 S 0.46856(12) 0.13817(11) 0.87041(12) 0.0509(7) Uani 1 1 d . . . . .
H2A H 0.644(3) 0.092(3) 0.788(2) 0.036(11) Uiso 1 1 d D U . . .
C133 C 0.2004(5) 0.1505(4) 0.7809(4) 0.053(3) Uani 1 1 d . . . . .
C134 C 0.2650(5) 0.1624(4) 0.7779(4) 0.054(3) Uani 1 1 d . . . . .
H134 H 0.277152 0.194984 0.787834 0.065 Uiso 1 1 calc R U . . .
C135 C 0.3111(6) 0.1281(6) 0.7610(5) 0.071(4) Uani 1 1 d . . . . .
H135 H 0.355046 0.136700 0.759956 0.085 Uiso 1 1 calc R U . . .
C136 C 0.2955(6) 0.0810(5) 0.7454(5) 0.071(4) Uani 1 1 d . . . . .
H136 H 0.328109 0.057186 0.733798 0.085 Uiso 1 1 calc R U . . .
C137 C 0.2311(6) 0.0693(5) 0.7470(5) 0.072(4) Uani 1 1 d . . . . .
H137 H 0.219486 0.037961 0.734744 0.086 Uiso 1 1 calc R U . . .
C138 C 0.1831(6) 0.1026(4) 0.7663(5) 0.059(3) Uani 1 1 d . . . . .
H138 H 0.139282 0.092826 0.769548 0.070 Uiso 1 1 calc R U . . .
C139 C 0.0792(5) 0.1460(4) 0.8440(4) 0.049(3) Uani 1 1 d . . . . .
C140 C 0.0998(6) 0.0931(5) 0.8786(5) 0.066(3) Uani 1 1 d . . . . .
H140 H 0.144376 0.083400 0.878747 0.079 Uiso 1 1 calc R U . . .
C141 C 0.0548(7) 0.0549(5) 0.9128(5) 0.076(4) Uani 1 1 d . . . . .
H141 H 0.069621 0.018953 0.934716 0.091 Uiso 1 1 calc R U . . .
C142 C -0.0087(7) 0.0670(5) 0.9158(5) 0.077(4) Uani 1 1 d . . . . .
H142 H -0.038174 0.040279 0.939412 0.093 Uiso 1 1 calc R U . . .
C143 C -0.0300(5) 0.1199(6) 0.8832(5) 0.076(4) Uani 1 1 d . . . . .
H143 H -0.074597 0.129449 0.885151 0.091 Uiso 1 1 calc R U . . .
C144 C 0.0130(5) 0.1589(5) 0.8479(5) 0.061(3) Uani 1 1 d . . . . .
H144 H -0.002582 0.194707 0.826258 0.074 Uiso 1 1 calc R U . . .
C145 C 0.1701(5) 0.2222(4) 0.8550(5) 0.057(3) Uani 1 1 d . . . . .
C146 C 0.1492(5) 0.2022(5) 0.9131(5) 0.056(3) Uani 1 1 d . . . . .
H146 H 0.114520 0.176604 0.924520 0.067 Uiso 1 1 calc R U . . .
C147 C 0.1773(6) 0.2187(5) 0.9532(5) 0.059(3) Uani 1 1 d . . . . .
H147 H 0.162075 0.204638 0.991899 0.071 Uiso 1 1 calc R U . . .
C148 C 0.2287(6) 0.2562(5) 0.9375(5) 0.062(3) Uani 1 1 d . . . . .
H148 H 0.248617 0.267842 0.965130 0.074 Uiso 1 1 calc R U . . .
C149 C 0.2494(6) 0.2757(5) 0.8809(6) 0.067(3) Uani 1 1 d . . . . .
H149 H 0.284673 0.300680 0.870174 0.081 Uiso 1 1 calc R U . . .
C150 C 0.2214(5) 0.2607(4) 0.8393(5) 0.055(3) Uani 1 1 d . . . . .
H150 H 0.236270 0.275973 0.800579 0.066 Uiso 1 1 calc R U . . .
C151 C 0.0772(5) 0.1552(5) 0.6769(5) 0.056(3) Uani 1 1 d . . . . .
C152 C 0.1021(7) 0.1127(5) 0.6536(6) 0.089(4) Uani 1 1 d . . . . .
H152 H 0.135980 0.120481 0.624154 0.107 Uiso 1 1 calc R U . . .
C153 C 0.0766(8) 0.0577(6) 0.6742(7) 0.105(5) Uani 1 1 d . . . . .
H153 H 0.093912 0.028627 0.657964 0.126 Uiso 1 1 calc R U . . .
C154 C 0.0287(7) 0.0449(6) 0.7160(6) 0.083(4) Uani 1 1 d . . . . .
H154 H 0.013529 0.007127 0.729972 0.100 Uiso 1 1 calc R U . . .
C155 C 0.0020(6) 0.0872(5) 0.7381(5) 0.069(4) Uani 1 1 d . . . . .
H155 H -0.033050 0.079149 0.766559 0.083 Uiso 1 1 calc R U . . .
C156 C 0.0258(5) 0.1411(4) 0.7193(5) 0.054(3) Uani 1 1 d . . . . .
H156 H 0.007065 0.169784 0.735337 0.065 Uiso 1 1 calc R U . . .
C157 C 0.1827(5) 0.2155(4) 0.6140(5) 0.054(3) Uani 1 1 d . . . . .
C158 C 0.1795(5) 0.2151(4) 0.5574(5) 0.057(3) Uani 1 1 d . . . . .
H158 H 0.140817 0.226926 0.539861 0.069 Uiso 1 1 calc R U . . .
C159 C 0.2320(6) 0.1975(5) 0.5272(6) 0.071(4) Uani 1 1 d . . . . .
H159 H 0.228934 0.196463 0.489389 0.085 Uiso 1 1 calc R U . . .
C160 C 0.2897(6) 0.1811(5) 0.5525(6) 0.071(4) Uani 1 1 d . . . . .
H160 H 0.326336 0.169656 0.532008 0.085 Uiso 1 1 calc R U . . .
C161 C 0.2921(6) 0.1822(5) 0.6074(6) 0.071(4) Uani 1 1 d . . . . .
H161 H 0.330819 0.170955 0.624892 0.085 Uiso 1 1 calc R U . . .
C162 C 0.2395(5) 0.1991(4) 0.6379(5) 0.056(3) Uani 1 1 d . . . . .
H162 H 0.242725 0.199347 0.675901 0.068 Uiso 1 1 calc R U . . .
C163 C 0.0584(5) 0.2659(5) 0.6011(4) 0.053(3) Uani 1 1 d . . . . .
C164 C -0.0012(5) 0.2483(6) 0.5976(5) 0.076(4) Uani 1 1 d . . . . .
H164 H -0.016638 0.213663 0.622927 0.092 Uiso 1 1 calc R U . . .
C165 C -0.0395(6) 0.2804(7) 0.5572(6) 0.090(5) Uani 1 1 d . . . . .
H165 H -0.081804 0.268686 0.556141 0.108 Uiso 1 1 calc R U . . .
C166 C -0.0162(7) 0.3302(6) 0.5179(5) 0.083(4) Uani 1 1 d . . . . .
H166 H -0.042299 0.351894 0.489810 0.100 Uiso 1 1 calc R U . . .
C167 C 0.0452(6) 0.3473(5) 0.5205(5) 0.065(3) Uani 1 1 d . . . . .
H167 H 0.061535 0.380575 0.493566 0.078 Uiso 1 1 calc R U . . .
C168 C 0.0833(5) 0.3160(4) 0.5622(5) 0.055(3) Uani 1 1 d . . . . .
H168 H 0.125101 0.328204 0.564530 0.066 Uiso 1 1 calc R U . . .
C169 C 0.1778(4) 0.3650(4) 0.6554(4) 0.046(3) Uani 1 1 d . . . . .
C170 C 0.0822(5) 0.4056(4) 0.6294(4) 0.047(3) Uani 1 1 d . . . . .
C171 C 0.1231(5) 0.4480(4) 0.5979(4) 0.049(3) Uani 1 1 d . . . . .
C172 C 0.1003(5) 0.4983(4) 0.5630(5) 0.058(3) Uani 1 1 d . . . . .
H172 H 0.128902 0.527099 0.541641 0.069 Uiso 1 1 calc R U . . .
C173 C 0.0351(5) 0.5054(5) 0.5603(5) 0.060(3) Uani 1 1 d . . . . .
H173 H 0.018446 0.539559 0.536511 0.072 Uiso 1 1 calc R U . . .
C174 C -0.0063(5) 0.4647(5) 0.5909(5) 0.066(3) Uani 1 1 d . . . . .
H174 H -0.051174 0.471441 0.588493 0.079 Uiso 1 1 calc R U . . .
C175 C 0.0156(5) 0.4127(5) 0.6261(5) 0.057(3) Uani 1 1 d . . . . .
H175 H -0.013346 0.383896 0.646715 0.069 Uiso 1 1 calc R U . . .
C176 C -0.0315(4) 0.3312(4) 0.7573(4) 0.046(3) Uani 1 1 d . . . . .
C177 C -0.1068(5) 0.4020(4) 0.7863(5) 0.053(3) Uani 1 1 d . . . . .
C178 C -0.1545(5) 0.4376(5) 0.8009(5) 0.064(3) Uani 1 1 d . . . . .
H178 H -0.197676 0.434922 0.793434 0.076 Uiso 1 1 calc R U . . .
C179 C -0.1376(6) 0.4770(6) 0.8264(6) 0.075(4) Uani 1 1 d . . . . .
H179 H -0.169463 0.502259 0.836555 0.090 Uiso 1 1 calc R U . . .
C180 C -0.0740(6) 0.4804(5) 0.8376(5) 0.068(3) Uani 1 1 d . . . . .
H180 H -0.063464 0.508114 0.855335 0.082 Uiso 1 1 calc R U . . .
C181 C -0.0270(5) 0.4451(4) 0.8238(5) 0.053(3) Uani 1 1 d . . . . .
H181 H 0.015987 0.447845 0.831732 0.064 Uiso 1 1 calc R U . . .
C182 C -0.0431(5) 0.4049(4) 0.7979(4) 0.049(3) Uani 1 1 d . . . . .
C183 C 0.0664(5) 0.3359(4) 0.8628(5) 0.050(3) Uani 1 1 d . . . . .
C184 C 0.1003(5) 0.3587(5) 0.8974(5) 0.061(3) Uani 1 1 d . . . . .
H184 H 0.131968 0.386360 0.880666 0.073 Uiso 1 1 calc R U . . .
C185 C 0.0876(6) 0.3411(5) 0.9564(5) 0.063(3) Uani 1 1 d D . . . .
C186 C 0.0421(6) 0.3016(6) 0.9846(6) 0.078(4) Uani 1 1 d . . . . .
H186 H 0.033224 0.291563 1.024543 0.093 Uiso 1 1 calc R U . . .
C187 C 0.0104(6) 0.2778(5) 0.9507(5) 0.067(3) Uani 1 1 d D . . . .
C188 C 0.0202(5) 0.2936(5) 0.8926(5) 0.062(3) Uani 1 1 d . . . . .
H188 H -0.004020 0.276236 0.871653 0.074 Uiso 1 1 calc R U . . .
C189 C 0.1238(8) 0.3673(6) 0.9909(6) 0.110(6) Uani 1 1 d D . . . .
C190 C -0.0385(7) 0.2325(6) 0.9793(6) 0.111(6) Uani 1 1 d D . . . .
C191 C 0.1155(5) 0.4110(4) 0.7664(4) 0.044(2) Uani 1 1 d . . . . .
C192 C 0.0929(5) 0.4628(4) 0.7338(5) 0.053(3) Uani 1 1 d . . . . .
H192 H 0.049549 0.466617 0.724770 0.064 Uiso 1 1 calc R U . . .
C193 C 0.1334(5) 0.5100(4) 0.7139(4) 0.049(3) Uani 1 1 d D . . . .
C194 C 0.1968(5) 0.5051(4) 0.7240(5) 0.057(3) Uani 1 1 d . . . . .
H194 H 0.224612 0.536449 0.709925 0.068 Uiso 1 1 calc R U . . .
C195 C 0.2188(5) 0.4523(5) 0.7556(5) 0.056(3) Uani 1 1 d D . . . .
C196 C 0.1799(4) 0.4035(5) 0.7780(4) 0.048(3) Uani 1 1 d . . . . .
H196 H 0.196691 0.368192 0.799542 0.058 Uiso 1 1 calc R U . . .
C197 C 0.1073(6) 0.5670(4) 0.6817(5) 0.075(4) Uani 1 1 d D . . . .
C198 C 0.2886(5) 0.4459(5) 0.7649(5) 0.079(4) Uani 1 1 d D . . . .
B3 B 0.0704(5) 0.3573(5) 0.7956(5) 0.043(3) Uani 1 1 d D U . . .
F25 F 0.1827(6) 0.3783(7) 0.9717(5) 0.225(8) Uani 1 1 d D . . . .
F26 F 0.1264(7) 0.3360(6) 1.0427(5) 0.220(7) Uani 1 1 d D . . . .
F27 F 0.0984(7) 0.4148(6) 0.9965(7) 0.253(10) Uani 1 1 d D . . . .
F28 F -0.0116(5) 0.1803(4) 0.9905(4) 0.156(4) Uani 1 1 d D . . . .
F29 F -0.0849(4) 0.2299(4) 0.9479(4) 0.141(4) Uani 1 1 d D . . . .
F30 F -0.0658(6) 0.2385(5) 1.0277(4) 0.205(7) Uani 1 1 d D . . . .
F31 F 0.0457(4) 0.5676(3) 0.6765(4) 0.132(4) Uani 1 1 d D . . . .
F32 F 0.1355(4) 0.5838(3) 0.6291(3) 0.105(3) Uani 1 1 d D . . . .
F33 F 0.1184(5) 0.6065(3) 0.7062(4) 0.130(4) Uani 1 1 d D . . . .
F34 F 0.3192(5) 0.4054(7) 0.7428(6) 0.102(5) Uani 0.703(17) 1 d D U P C 3
F35 F 0.3240(6) 0.4908(6) 0.7440(8) 0.120(6) Uani 0.703(17) 1 d D U P C 3
F36 F 0.2961(10) 0.4270(7) 0.8197(5) 0.102(6) Uani 0.703(17) 1 d D U P C 3
F34' F 0.3294(14) 0.459(2) 0.7194(12) 0.113(9) Uani 0.297(17) 1 d D U P C 4
F35' F 0.3061(15) 0.4905(13) 0.7834(17) 0.099(8) Uani 0.297(17) 1 d D U P C 4
F36' F 0.305(2) 0.4055(17) 0.8103(15) 0.103(10) Uani 0.297(17) 1 d D U P C 4
N5 N 0.1139(4) 0.3576(3) 0.6614(3) 0.043(2) Uani 1 1 d . . . . .
N6 N -0.0013(4) 0.3655(3) 0.7793(3) 0.042(2) Uani 1 1 d . . . . .
Os3 Os 0.10885(2) 0.27456(2) 0.72527(2) 0.04337(12) Uani 1 1 d . . . . .
P5 P 0.13515(12) 0.19854(11) 0.79980(12) 0.0467(7) Uani 1 1 d . . . . .
P6 P 0.10978(13) 0.22702(12) 0.65675(12) 0.0495(7) Uani 1 1 d . . . . .
S9 S 0.21788(12) 0.30766(11) 0.69567(12) 0.0535(7) Uani 1 1 d . . . . .
S10 S 0.20293(13) 0.42826(11) 0.61056(12) 0.0541(7) Uani 1 1 d . . . . .
S11 S -0.11338(12) 0.34780(12) 0.75392(13) 0.0575(8) Uani 1 1 d . . . . .
S12 S -0.00382(11) 0.27569(11) 0.73244(12) 0.0459(6) Uani 1 1 d . . . . .
H3A H 0.100(3) 0.319(2) 0.787(4) 0.047(11) Uiso 1 1 d D U . . .
C199 C 0.2500(10) -0.0693(9) 0.6315(8) 0.149(16) Uani 0.5 1 d D . P . .
C200 C 0.2899(11) -0.0245(10) 0.6297(9) 0.140(16) Uani 0.5 1 d D . P . .
H200 H 0.324446 -0.030577 0.653014 0.168 Uiso 0.5 1 calc R U P . .
C201 C 0.2785(13) 0.0277(9) 0.5942(11) 0.139(15) Uani 0.5 1 d D . P . .
H201 H 0.305708 0.058095 0.592844 0.166 Uiso 0.5 1 calc R U P . .
C202 C 0.2288(13) 0.0377(10) 0.5603(10) 0.132(9) Uani 0.5 1 d D U P . .
H202 H 0.221635 0.074758 0.535958 0.159 Uiso 0.5 1 calc R U P . .
C203 C 0.1894(11) -0.0062(12) 0.5616(10) 0.134(9) Uani 0.5 1 d D U P . .
H203 H 0.154897 0.000009 0.538158 0.160 Uiso 0.5 1 calc R U P . .
C204 C 0.2010(10) -0.0597(10) 0.5978(10) 0.139(9) Uani 0.5 1 d D U P . .
H204 H 0.174125 -0.090202 0.598948 0.167 Uiso 0.5 1 calc R U P . .
C205 C 0.2633(16) -0.1270(12) 0.6714(13) 0.193(15) Uani 0.5 1 d D U P . .
H20A H 0.300532 -0.124859 0.691818 0.289 Uiso 0.5 1 calc R U P . .
H20B H 0.225709 -0.138628 0.698607 0.289 Uiso 0.5 1 calc R U P . .
H20C H 0.272405 -0.154914 0.649854 0.289 Uiso 0.5 1 calc R U P . .
C206 C 0.4201(9) 0.3550(8) 0.9567(7) 0.094(6) Uani 0.5 1 d D U P D 11
C207 C 0.3970(9) 0.3107(9) 0.9430(8) 0.107(6) Uani 0.5 1 d D U P D 11
H207 H 0.353546 0.312276 0.934400 0.128 Uiso 0.5 1 calc R U P D 11
C208 C 0.4334(11) 0.2643(8) 0.9410(9) 0.105(6) Uani 0.5 1 d D U P D 11
H208 H 0.415785 0.233777 0.931156 0.126 Uiso 0.5 1 calc R U P D 11
C209 C 0.4960(10) 0.2614(9) 0.9531(9) 0.104(6) Uani 0.5 1 d D U P D 11
H209 H 0.522243 0.228984 0.951651 0.124 Uiso 0.5 1 calc R U P D 11
C210 C 0.5204(9) 0.3059(10) 0.9676(10) 0.111(6) Uani 0.5 1 d D U P D 11
H210 H 0.563676 0.303931 0.976700 0.133 Uiso 0.5 1 calc R U P D 11
C211 C 0.4828(9) 0.3532(9) 0.9689(9) 0.102(6) Uani 0.5 1 d D U P D 11
H211 H 0.500015 0.384317 0.978078 0.123 Uiso 0.5 1 calc R U P D 11
C212 C 0.3766(13) 0.4054(11) 0.9585(11) 0.140(10) Uani 0.5 1 d D U P D 11
H21A H 0.332113 0.395885 0.956646 0.210 Uiso 0.5 1 calc R U P D 11
H21B H 0.389264 0.437929 0.926289 0.210 Uiso 0.5 1 calc R U P D 11
H21C H 0.380070 0.415343 0.993845 0.210 Uiso 0.5 1 calc R U P D 11
C213 C 0.6727(14) 0.4577(10) 0.8901(10) 0.146(8) Uani 0.5 1 d D U P E 12
H213 H 0.665773 0.489587 0.858784 0.176 Uiso 0.5 1 calc R U P E 12
C214 C 0.6344(11) 0.4101(11) 0.9024(10) 0.155(8) Uani 0.5 1 d D U P E 12
H214 H 0.600523 0.409221 0.879791 0.186 Uiso 0.5 1 calc R U P E 12
C215 C 0.6461(11) 0.3647(10) 0.9472(10) 0.155(8) Uani 0.5 1 d D U P E 12
C216 C 0.6942(12) 0.3643(11) 0.9804(10) 0.160(8) Uani 0.5 1 d D U P E 12
H216 H 0.701485 0.332183 1.011428 0.192 Uiso 0.5 1 calc R U P E 12
C217 C 0.7326(12) 0.4120(13) 0.9677(12) 0.162(8) Uani 0.5 1 d D U P E 12
H217 H 0.767170 0.412630 0.989694 0.194 Uiso 0.5 1 calc R U P E 12
C218 C 0.7200(12) 0.4576(11) 0.9237(13) 0.150(8) Uani 0.5 1 d D U P E 12
H218 H 0.745281 0.490518 0.916237 0.180 Uiso 0.5 1 calc R U P E 12
C219 C 0.6051(16) 0.3138(13) 0.9610(15) 0.200(13) Uani 0.5 1 d D U P E 12
H21D H 0.631953 0.280159 0.959683 0.300 Uiso 0.5 1 calc R U P E 12
H21E H 0.573167 0.319706 0.933303 0.300 Uiso 0.5 1 calc R U P E 12
H21F H 0.583006 0.308090 0.998944 0.300 Uiso 0.5 1 calc R U P E 12


_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
C1 C2 1.381(15) . ?
C1 C6 1.396(14) . ?
C1 P1 1.837(11) . ?
C2 C3 1.410(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.379(15) . ?
C7 C8 1.405(13) . ?
C7 P1 1.827(11) . ?
C8 C9 1.339(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(13) . ?
C13 C18 1.414(14) . ?
C13 P1 1.833(10) . ?
C14 C15 1.395(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.351(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.378(14) . ?
C19 C24 1.404(13) . ?
C19 P2 1.838(10) . ?
C20 C21 1.354(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.348(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(14) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.378(14) . ?
C25 C30 1.381(13) . ?
C25 P2 1.874(9) . ?
C26 C27 1.383(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.355(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(14) . ?
C31 C36 1.401(15) . ?
C31 P2 1.844(10) . ?
C32 C33 1.390(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N1 1.314(12) . ?
C37 S1 1.722(10) . ?
C37 S2 1.732(9) . ?
C38 N1 1.378(12) . ?
C38 C39 1.381(14) . ?
C38 C43 1.420(13) . ?
C39 C40 1.393(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.359(14) . ?
C42 H42 0.9500 . ?
C43 S2 1.738(11) . ?
C44 N2 1.340(11) . ?
C44 S3 1.677(9) . ?
C44 S4 1.752(10) . ?
C45 C46 1.391(13) . ?
C45 C50 1.396(13) . ?
C45 S4 1.722(9) . ?
C46 C47 1.377(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.356(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(12) . ?
C49 H49 0.9500 . ?
C50 N2 1.429(12) . ?
C51 C56 1.412(13) . ?
C51 C52 1.420(13) . ?
C51 B1 1.619(13) . ?
C52 C53 1.363(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(14) . ?
C53 C57 1.498(12) . ?
C54 C55 1.378(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(13) . ?
C55 C58 1.498(12) . ?
C56 H56 0.9500 . ?
C57 F3 1.303(14) . ?
C57 F3' 1.312(18) . ?
C57 F1' 1.336(18) . ?
C57 F2' 1.342(17) . ?
C57 F2 1.349(14) . ?
C57 F1 1.353(14) . ?
C58 F5' 1.281(15) . ?
C58 F4 1.294(15) . ?
C58 F6 1.316(15) . ?
C58 F4' 1.319(16) . ?
C58 F6' 1.402(15) . ?
C58 F5 1.412(15) . ?
C59 C64 1.413(12) . ?
C59 C60 1.416(13) . ?
C59 B1 1.574(14) . ?
C60 C61 1.420(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(14) . ?
C61 C65 1.473(13) . ?
C62 C63 1.368(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(13) . ?
C63 C66 1.480(12) . ?
C64 H64 0.9500 . ?
C65 F7 1.322(11) . ?
C65 F8 1.336(10) . ?
C65 F9 1.337(11) . ?
C66 F11' 1.299(16) . ?
C66 F12 1.304(13) . ?
C66 F12' 1.339(18) . ?
C66 F11 1.355(13) . ?
C66 F10' 1.358(16) . ?
C66 F10 1.359(13) . ?
B1 N2 1.594(13) . ?
B1 H1A 1.16(2) . ?
N1 Os1 2.176(8) . ?
Os1 P1 2.309(3) . ?
Os1 P2 2.314(3) . ?
Os1 S3 2.339(3) . ?
Os1 S1 2.441(3) . ?
Os1 H1A 1.98(5) . ?
C67 C72 1.379(13) . ?
C67 C68 1.407(13) . ?
C67 P4 1.849(10) . ?
C68 C69 1.398(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.364(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(14) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(13) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.372(13) . ?
C73 C74 1.400(13) . ?
C73 P4 1.847(9) . ?
C74 C75 1.386(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.416(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(14) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.391(12) . ?
C79 C80 1.394(12) . ?
C79 P4 1.825(9) . ?
C80 C81 1.385(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.389(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.392(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.369(13) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.397(14) . ?
C85 C86 1.408(14) . ?
C85 P3 1.845(10) . ?
C86 C87 1.386(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.354(17) . ?
C87 H87 0.9500 . ?
C88 C89 1.402(17) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(15) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.345(13) . ?
C91 C92 1.407(14) . ?
C91 P3 1.857(11) . ?
C92 C93 1.404(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.375(16) . ?
C93 H93 0.9500 . ?
C94 C95 1.400(16) . ?
C94 H94 0.9500 . ?
C95 C96 1.421(15) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C102 1.374(15) . ?
C97 C98 1.402(14) . ?
C97 P3 1.842(11) . ?
C98 C99 1.420(16) . ?
C98 H98 0.9500 . ?
C99 C100 1.332(19) . ?
C99 H99 0.9500 . ?
C100 C101 1.386(18) . ?
C100 H100 0.9500 . ?
C101 C102 1.415(15) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 N3 1.332(11) . ?
C103 S5 1.711(10) . ?
C103 S6 1.723(10) . ?
C104 N3 1.373(11) . ?
C104 C105 1.393(13) . ?
C104 C109 1.417(13) . ?
C105 C106 1.354(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.427(14) . ?
C106 H106 0.9500 . ?
C107 C108 1.364(14) . ?
C107 H107 0.9500 . ?
C108 C109 1.383(13) . ?
C108 H108 0.9500 . ?
C109 S6 1.734(10) . ?
C110 C115 1.392(14) . ?
C110 C111 1.401(14) . ?
C110 B2 1.635(14) . ?
C111 C112 1.383(13) . ?
C111 H111 0.9500 . ?
C112 C113 1.382(16) . ?
C112 C116 1.481(13) . ?
C113 C114 1.362(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.395(13) . ?
C114 C117 1.493(12) . ?
C115 H115 0.9500 . ?
C116 F13' 1.279(16) . ?
C116 F15 1.291(14) . ?
C116 F13 1.311(13) . ?
C116 F14' 1.336(18) . ?
C116 F14 1.456(14) . ?
C116 F15' 1.495(16) . ?
C117 F17 1.306(11) . ?
C117 F16 1.328(10) . ?
C117 F18 1.331(11) . ?
C118 N4 1.314(12) . ?
C118 S7 1.702(10) . ?
C118 S8 1.760(9) . ?
C119 C124 1.371(13) . ?
C119 C120 1.411(13) . ?
C119 N4 1.420(11) . ?
C120 C121 1.420(13) . ?
C120 H120 0.9500 . ?
C121 C122 1.365(15) . ?
C121 H121 0.9500 . ?
C122 C123 1.391(15) . ?
C122 H122 0.9500 . ?
C123 C124 1.377(13) . ?
C123 H123 0.9500 . ?
C124 S8 1.740(11) . ?
C125 C126 1.403(13) . ?
C125 C130 1.420(13) . ?
C125 B2 1.584(16) . ?
C126 C127 1.410(15) . ?
C126 H126 0.9500 . ?
C127 C128 1.360(15) . ?
C127 C131 1.498(13) . ?
C128 C129 1.408(15) . ?
C128 H128 0.9500 . ?
C129 C130 1.377(13) . ?
C129 C132 1.479(12) . ?
C130 H130 0.9500 . ?
C131 F19' 1.289(17) . ?
C131 F21 1.290(14) . ?
C131 F19 1.333(13) . ?
C131 F20' 1.351(18) . ?
C131 F21' 1.353(17) . ?
C131 F20 1.378(14) . ?
C132 F22 1.314(10) . ?
C132 F24 1.317(11) . ?
C132 F23 1.318(11) . ?
B2 N4 1.579(13) . ?
B2 H2A 1.15(2) . ?
N3 Os2 2.182(7) . ?
Os2 P4 2.308(2) . ?
Os2 P3 2.322(3) . ?
Os2 S7 2.335(2) . ?
Os2 S5 2.443(3) . ?
Os2 H2A 1.99(5) . ?
C133 C134 1.388(14) . ?
C133 C138 1.393(14) . ?
C133 P5 1.865(11) . ?
C134 C135 1.359(15) . ?
C134 H134 0.9500 . ?
C135 C136 1.376(16) . ?
C135 H135 0.9500 . ?
C136 C137 1.387(16) . ?
C136 H136 0.9500 . ?
C137 C138 1.394(15) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 C144 1.403(14) . ?
C139 C140 1.411(13) . ?
C139 P5 1.823(10) . ?
C140 C141 1.401(15) . ?
C140 H140 0.9500 . ?
C141 C142 1.344(16) . ?
C141 H141 0.9500 . ?
C142 C143 1.397(16) . ?
C142 H142 0.9500 . ?
C143 C144 1.395(15) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 C146 1.413(15) . ?
C145 C150 1.416(14) . ?
C145 P5 1.849(12) . ?
C146 C147 1.364(14) . ?
C146 H146 0.9500 . ?
C147 C148 1.401(15) . ?
C147 H147 0.9500 . ?
C148 C149 1.377(16) . ?
C148 H148 0.9500 . ?
C149 C150 1.378(15) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 C152 1.379(16) . ?
C151 C156 1.408(14) . ?
C151 P6 1.833(11) . ?
C152 C153 1.410(17) . ?
C152 H152 0.9500 . ?
C153 C154 1.348(18) . ?
C153 H153 0.9500 . ?
C154 C155 1.372(17) . ?
C154 H154 0.9500 . ?
C155 C156 1.370(14) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 C162 1.371(14) . ?
C157 C158 1.412(15) . ?
C157 P6 1.823(11) . ?
C158 C159 1.385(15) . ?
C158 H158 0.9500 . ?
C159 C160 1.405(16) . ?
C159 H159 0.9500 . ?
C160 C161 1.370(17) . ?
C160 H160 0.9500 . ?
C161 C162 1.385(15) . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
C163 C164 1.358(14) . ?
C163 C168 1.416(14) . ?
C163 P6 1.847(11) . ?
C164 C165 1.383(15) . ?
C164 H164 0.9500 . ?
C165 C166 1.401(18) . ?
C165 H165 0.9500 . ?
C166 C167 1.384(16) . ?
C166 H166 0.9500 . ?
C167 C168 1.395(14) . ?
C167 H167 0.9500 . ?
C168 H168 0.9500 . ?
C169 N5 1.345(11) . ?
C169 S10 1.703(10) . ?
C169 S9 1.711(9) . ?
C170 C171 1.385(13) . ?
C170 N5 1.398(11) . ?
C170 C175 1.403(13) . ?
C171 C172 1.383(13) . ?
C171 S10 1.749(10) . ?
C172 C173 1.374(14) . ?
C172 H172 0.9500 . ?
C173 C174 1.358(15) . ?
C173 H173 0.9500 . ?
C174 C175 1.408(14) . ?
C174 H174 0.9500 . ?
C175 H175 0.9500 . ?
C176 N6 1.334(12) . ?
C176 S12 1.696(11) . ?
C176 S11 1.746(9) . ?
C177 C178 1.380(14) . ?
C177 C182 1.400(13) . ?
C177 S11 1.748(11) . ?
C178 C179 1.368(16) . ?
C178 H178 0.9500 . ?
C179 C180 1.397(15) . ?
C179 H179 0.9500 . ?
C180 C181 1.358(14) . ?
C180 H180 0.9500 . ?
C181 C182 1.385(14) . ?
C181 H181 0.9500 . ?
C182 N6 1.412(12) . ?
C183 C184 1.408(14) . ?
C183 C188 1.441(14) . ?
C183 B3 1.590(16) . ?
C184 C185 1.400(16) . ?
C184 H184 0.9500 . ?
C185 C186 1.380(16) . ?
C185 C189 1.484(13) . ?
C186 C187 1.381(17) . ?
C186 H186 0.9500 . ?
C187 C188 1.377(15) . ?
C187 C190 1.518(14) . ?
C188 H188 0.9500 . ?
C189 F25 1.289(14) . ?
C189 F27 1.291(14) . ?
C189 F26 1.300(14) . ?
C190 F29 1.316(14) . ?
C190 F30 1.317(13) . ?
C190 F28 1.337(13) . ?
C191 C192 1.386(13) . ?
C191 C196 1.400(12) . ?
C191 B3 1.611(14) . ?
C192 C193 1.409(13) . ?
C192 H192 0.9500 . ?
C193 C194 1.367(13) . ?
C193 C197 1.505(12) . ?
C194 C195 1.392(14) . ?
C194 H194 0.9500 . ?
C195 C196 1.425(14) . ?
C195 C198 1.495(12) . ?
C196 H196 0.9500 . ?
C197 F31 1.305(11) . ?
C197 F33 1.318(11) . ?
C197 F32 1.334(12) . ?
C198 F35 1.307(14) . ?
C198 F34' 1.315(18) . ?
C198 F36 1.326(15) . ?
C198 F36' 1.329(19) . ?
C198 F34 1.364(14) . ?
C198 F35' 1.375(18) . ?
B3 N6 1.580(13) . ?
B3 H3A 1.15(2) . ?
N5 Os3 2.194(7) . ?
Os3 P6 2.308(3) . ?
Os3 P5 2.309(3) . ?
Os3 S12 2.345(2) . ?
Os3 S9 2.432(3) . ?
Os3 H3A 2.09(6) . ?
C199 C204 1.356(16) . ?
C199 C200 1.399(17) . ?
C199 C205 1.509(19) . ?
C200 C201 1.356(16) . ?
C200 H200 0.9500 . ?
C201 C202 1.371(17) . ?
C201 H201 0.9500 . ?
C202 C203 1.380(17) . ?
C202 H202 0.9500 . ?
C203 C204 1.388(17) . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C206 C207 1.351(16) . ?
C206 C211 1.370(16) . ?
C206 C212 1.504(18) . ?
C207 C208 1.344(16) . ?
C207 H207 0.9500 . ?
C208 C209 1.366(16) . ?
C208 H208 0.9500 . ?
C209 C210 1.373(16) . ?
C209 H209 0.9500 . ?
C210 C211 1.373(16) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 C218 1.356(17) . ?
C213 C214 1.392(17) . ?
C213 H213 0.9500 . ?
C214 C215 1.362(17) . ?
C214 H214 0.9500 . ?
C215 C216 1.359(17) . ?
C215 C219 1.488(19) . ?
C216 C217 1.396(17) . ?
C216 H216 0.9500 . ?
C217 C218 1.357(17) . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C219 H21F 0.9800 . ?

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
C2 C1 C6 118.7(11) . . ?
C2 C1 P1 119.1(8) . . ?
C6 C1 P1 121.8(9) . . ?
C1 C2 C3 120.5(11) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.8(11) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.7(11) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.6(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.7(11) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C12 C7 C8 116.6(10) . . ?
C12 C7 P1 121.9(8) . . ?
C8 C7 P1 121.6(9) . . ?
C9 C8 C7 122.8(11) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C10 120.5(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.5(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.6(13) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C7 C12 C11 122.0(12) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C18 117.6(9) . . ?
C14 C13 P1 122.8(8) . . ?
C18 C13 P1 119.5(7) . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 122.4(10) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.0(10) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 121.7(11) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 120.3(10) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 116.4(10) . . ?
C20 C19 P2 124.1(8) . . ?
C24 C19 P2 119.4(8) . . ?
C21 C20 C19 122.1(11) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.4(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.7(11) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(11) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 121.4(10) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 119.3(9) . . ?
C26 C25 P2 118.0(7) . . ?
C30 C25 P2 122.4(8) . . ?
C25 C26 C27 119.4(10) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.3(11) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.9(11) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.1(11) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.9(11) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 118.1(10) . . ?
C32 C31 P2 123.1(8) . . ?
C36 C31 P2 118.8(8) . . ?
C31 C32 C33 119.8(12) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 121.8(13) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.0(13) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C36 C35 C34 120.6(13) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 121.6(12) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
N1 C37 S1 114.8(7) . . ?
N1 C37 S2 115.5(8) . . ?
S1 C37 S2 129.7(6) . . ?
N1 C38 C39 127.3(9) . . ?
N1 C38 C43 112.6(10) . . ?
C39 C38 C43 120.1(10) . . ?
C38 C39 C40 118.0(10) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C39 C40 C41 120.7(12) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 121.0(11) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 118.4(11) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C38 121.6(11) . . ?
C42 C43 S2 127.8(9) . . ?
C38 C43 S2 110.6(8) . . ?
N2 C44 S3 130.5(7) . . ?
N2 C44 S4 112.3(7) . . ?
S3 C44 S4 117.3(5) . . ?
C46 C45 C50 120.3(8) . . ?
C46 C45 S4 128.8(8) . . ?
C50 C45 S4 110.9(7) . . ?
C47 C46 C45 119.7(10) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 119.0(10) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C49 C48 C47 122.9(9) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C50 118.5(9) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C45 C50 C49 119.6(9) . . ?
C45 C50 N2 112.6(8) . . ?
C49 C50 N2 127.8(9) . . ?
C56 C51 C52 116.0(9) . . ?
C56 C51 B1 123.4(9) . . ?
C52 C51 B1 120.4(9) . . ?
C53 C52 C51 121.3(10) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 122.3(10) . . ?
C52 C53 C57 118.5(10) . . ?
C54 C53 C57 119.1(10) . . ?
C53 C54 C55 118.1(9) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C54 C55 C56 121.4(9) . . ?
C54 C55 C58 120.6(9) . . ?
C56 C55 C58 118.0(10) . . ?
C55 C56 C51 120.9(9) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
F3' C57 F1' 107(2) . . ?
F3' C57 F2' 98(2) . . ?
F1' C57 F2' 109(2) . . ?
F3 C57 F2 106.7(11) . . ?
F3 C57 F1 105.6(12) . . ?
F2 C57 F1 103.0(11) . . ?
F3 C57 C53 116.2(11) . . ?
F3' C57 C53 116.2(15) . . ?
F1' C57 C53 113.3(15) . . ?
F2' C57 C53 112.5(14) . . ?
F2 C57 C53 110.1(13) . . ?
F1 C57 C53 114.2(10) . . ?
F4 C58 F6 110.4(13) . . ?
F5' C58 F4' 119.9(19) . . ?
F5' C58 F6' 99.4(17) . . ?
F4' C58 F6' 94.9(15) . . ?
F4 C58 F5 103.9(12) . . ?
F6 C58 F5 101.1(12) . . ?
F5' C58 C55 118.5(13) . . ?
F4 C58 C55 115.0(15) . . ?
F6 C58 C55 113.9(12) . . ?
F4' C58 C55 111.9(13) . . ?
F6' C58 C55 107.1(11) . . ?
F5 C58 C55 111.0(11) . . ?
C64 C59 C60 114.0(9) . . ?
C64 C59 B1 127.3(9) . . ?
C60 C59 B1 118.8(8) . . ?
C59 C60 C61 122.1(10) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C62 C61 C60 120.2(11) . . ?
C62 C61 C65 118.7(10) . . ?
C60 C61 C65 121.0(10) . . ?
C63 C62 C61 119.7(10) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 120.1(10) . . ?
C62 C63 C66 121.1(10) . . ?
C64 C63 C66 118.6(11) . . ?
C63 C64 C59 123.7(10) . . ?
C63 C64 H64 118.1 . . ?
C59 C64 H64 118.1 . . ?
F7 C65 F8 106.2(9) . . ?
F7 C65 F9 106.3(9) . . ?
F8 C65 F9 105.6(8) . . ?
F7 C65 C61 113.5(9) . . ?
F8 C65 C61 113.4(10) . . ?
F9 C65 C61 111.4(9) . . ?
F11' C66 F12' 109(2) . . ?
F12 C66 F11 105.9(12) . . ?
F11' C66 F10' 108(2) . . ?
F12' C66 F10' 101.5(19) . . ?
F12 C66 F10 106.1(10) . . ?
F11 C66 F10 102.2(10) . . ?
F11' C66 C63 114.8(15) . . ?
F12 C66 C63 115.4(10) . . ?
F12' C66 C63 115.7(14) . . ?
F11 C66 C63 113.1(10) . . ?
F10' C66 C63 106.4(13) . . ?
F10 C66 C63 113.0(11) . . ?
C59 B1 N2 113.5(8) . . ?
C59 B1 C51 116.3(8) . . ?
N2 B1 C51 105.8(8) . . ?
C59 B1 H1A 109(4) . . ?
N2 B1 H1A 110(4) . . ?
C51 B1 H1A 102(4) . . ?
C37 N1 C38 112.5(8) . . ?
C37 N1 Os1 98.8(6) . . ?
C38 N1 Os1 148.6(7) . . ?
C44 N2 C50 112.7(8) . . ?
C44 N2 B1 126.4(8) . . ?
C50 N2 B1 120.1(7) . . ?
N1 Os1 P1 89.1(2) . . ?
N1 Os1 P2 163.7(2) . . ?
P1 Os1 P2 98.98(9) . . ?
N1 Os1 S3 91.0(2) . . ?
P1 Os1 S3 90.03(9) . . ?
P2 Os1 S3 103.00(9) . . ?
N1 Os1 S1 67.3(2) . . ?
P1 Os1 S1 92.91(9) . . ?
P2 Os1 S1 98.05(10) . . ?
S3 Os1 S1 158.01(9) . . ?
N1 Os1 H1A 89(2) . . ?
P1 Os1 H1A 174(2) . . ?
P2 Os1 H1A 84.5(19) . . ?
S3 Os1 H1A 84(2) . . ?
S1 Os1 H1A 92(2) . . ?
C7 P1 C13 101.8(5) . . ?
C7 P1 C1 100.0(5) . . ?
C13 P1 C1 101.5(4) . . ?
C7 P1 Os1 110.1(3) . . ?
C13 P1 Os1 118.4(3) . . ?
C1 P1 Os1 121.8(4) . . ?
C19 P2 C31 100.4(5) . . ?
C19 P2 C25 101.7(4) . . ?
C31 P2 C25 99.4(5) . . ?
C19 P2 Os1 114.6(3) . . ?
C31 P2 Os1 113.5(3) . . ?
C25 P2 Os1 123.8(4) . . ?
C37 S1 Os1 79.1(3) . . ?
C37 S2 C43 88.8(5) . . ?
C44 S3 Os1 107.8(3) . . ?
C45 S4 C44 91.3(5) . . ?
C72 C67 C68 119.4(9) . . ?
C72 C67 P4 121.8(7) . . ?
C68 C67 P4 118.8(8) . . ?
C69 C68 C67 119.3(10) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C70 C69 C68 120.4(10) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.0(10) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.7(10) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C67 120.2(9) . . ?
C71 C72 H72 119.9 . . ?
C67 C72 H72 119.9 . . ?
C78 C73 C74 118.2(9) . . ?
C78 C73 P4 119.6(7) . . ?
C74 C73 P4 122.1(7) . . ?
C75 C74 C73 120.8(10) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 120.2(9) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 119.1(9) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 119.0(10) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
C73 C78 C77 122.6(10) . . ?
C73 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
C84 C79 C80 116.6(9) . . ?
C84 C79 P4 122.1(7) . . ?
C80 C79 P4 121.3(7) . . ?
C81 C80 C79 121.2(9) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C80 C81 C82 121.1(10) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C81 C82 C83 118.0(10) . . ?
C81 C82 H82 121.0 . . ?
C83 C82 H82 121.0 . . ?
C84 C83 C82 120.3(10) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C79 122.8(9) . . ?
C83 C84 H84 118.6 . . ?
C79 C84 H84 118.6 . . ?
C90 C85 C86 117.9(10) . . ?
C90 C85 P3 121.5(8) . . ?
C86 C85 P3 120.6(8) . . ?
C87 C86 C85 120.0(12) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C88 C87 C86 121.6(12) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C89 119.9(11) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 119.2(12) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C89 C90 C85 121.4(12) . . ?
C89 C90 H90 119.3 . . ?
C85 C90 H90 119.3 . . ?
C96 C91 C92 120.2(10) . . ?
C96 C91 P3 117.2(8) . . ?
C92 C91 P3 122.0(8) . . ?
C93 C92 C91 119.8(11) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C94 C93 C92 120.0(12) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.1(12) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 119.1(11) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
C91 C96 C95 120.7(11) . . ?
C91 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C102 C97 C98 118.7(11) . . ?
C102 C97 P3 119.1(8) . . ?
C98 C97 P3 122.0(10) . . ?
C97 C98 C99 120.5(13) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 H98 119.8 . . ?
C100 C99 C98 120.1(14) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.5(13) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C100 C101 C102 120.6(14) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C97 C102 C101 119.6(12) . . ?
C97 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
N3 C103 S5 113.9(7) . . ?
N3 C103 S6 114.6(7) . . ?
S5 C103 S6 131.4(6) . . ?
N3 C104 C105 128.0(9) . . ?
N3 C104 C109 112.8(8) . . ?
C105 C104 C109 119.2(9) . . ?
C106 C105 C104 119.8(9) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C105 C106 C107 120.3(10) . . ?
C105 C106 H106 119.8 . . ?
C107 C106 H106 119.8 . . ?
C108 C107 C106 120.9(10) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C107 C108 C109 118.6(10) . . ?
C107 C108 H108 120.7 . . ?
C109 C108 H108 120.7 . . ?
C108 C109 C104 121.1(9) . . ?
C108 C109 S6 128.4(8) . . ?
C104 C109 S6 110.4(7) . . ?
C115 C110 C111 115.1(9) . . ?
C115 C110 B2 124.6(10) . . ?
C111 C110 B2 120.3(9) . . ?
C112 C111 C110 121.6(10) . . ?
C112 C111 H111 119.2 . . ?
C110 C111 H111 119.2 . . ?
C113 C112 C111 121.7(11) . . ?
C113 C112 C116 119.4(10) . . ?
C111 C112 C116 118.9(11) . . ?
C114 C113 C112 118.0(10) . . ?
C114 C113 H113 121.0 . . ?
C112 C113 H113 121.0 . . ?
C113 C114 C115 120.5(10) . . ?
C113 C114 C117 120.4(10) . . ?
C115 C114 C117 119.1(10) . . ?
C110 C115 C114 123.0(10) . . ?
C110 C115 H115 118.5 . . ?
C114 C115 H115 118.5 . . ?
F15 C116 F13 113.8(13) . . ?
F13' C116 F14' 110.0(18) . . ?
F15 C116 F14 100.8(11) . . ?
F13 C116 F14 99.9(11) . . ?
F13' C116 C112 123.1(14) . . ?
F15 C116 C112 115.9(16) . . ?
F13 C116 C112 116.5(11) . . ?
F14' C116 C112 116(2) . . ?
F14 C116 C112 106.8(10) . . ?
F13' C116 F15' 98.8(15) . . ?
F14' C116 F15' 95.4(14) . . ?
C112 C116 F15' 107.7(12) . . ?
F17 C117 F16 107.4(8) . . ?
F17 C117 F18 105.9(9) . . ?
F16 C117 F18 104.9(8) . . ?
F17 C117 C114 114.2(9) . . ?
F16 C117 C114 111.7(9) . . ?
F18 C117 C114 112.2(9) . . ?
N4 C118 S7 131.7(7) . . ?
N4 C118 S8 113.7(7) . . ?
S7 C118 S8 114.6(6) . . ?
C124 C119 C120 119.5(9) . . ?
C124 C119 N4 114.9(9) . . ?
C120 C119 N4 125.6(9) . . ?
C119 C120 C121 118.0(10) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C122 C121 C120 119.8(11) . . ?
C122 C121 H121 120.1 . . ?
C120 C121 H121 120.1 . . ?
C121 C122 C123 122.6(10) . . ?
C121 C122 H122 118.7 . . ?
C123 C122 H122 118.7 . . ?
C124 C123 C122 117.0(10) . . ?
C124 C123 H123 121.5 . . ?
C122 C123 H123 121.5 . . ?
C119 C124 C123 123.2(10) . . ?
C119 C124 S8 109.9(7) . . ?
C123 C124 S8 126.9(9) . . ?
C126 C125 C130 115.8(10) . . ?
C126 C125 B2 119.0(9) . . ?
C130 C125 B2 125.1(9) . . ?
C125 C126 C127 120.3(10) . . ?
C125 C126 H126 119.8 . . ?
C127 C126 H126 119.8 . . ?
C128 C127 C126 122.7(10) . . ?
C128 C127 C131 118.5(11) . . ?
C126 C127 C131 118.7(11) . . ?
C127 C128 C129 118.0(11) . . ?
C127 C128 H128 121.0 . . ?
C129 C128 H128 121.0 . . ?
C130 C129 C128 119.9(9) . . ?
C130 C129 C132 119.7(10) . . ?
C128 C129 C132 120.4(10) . . ?
C129 C130 C125 123.1(9) . . ?
C129 C130 H130 118.5 . . ?
C125 C130 H130 118.5 . . ?
F21 C131 F19 108.5(12) . . ?
F19' C131 F20' 117(2) . . ?
F19' C131 F21' 99(2) . . ?
F20' C131 F21' 103(2) . . ?
F21 C131 F20 105.1(12) . . ?
F19 C131 F20 101.3(11) . . ?
F19' C131 C127 114.2(15) . . ?
F21 C131 C127 115.1(11) . . ?
F19 C131 C127 112.4(11) . . ?
F20' C131 C127 108.9(15) . . ?
F21' C131 C127 114.0(14) . . ?
F20 C131 C127 113.2(12) . . ?
F22 C132 F24 104.6(9) . . ?
F22 C132 F23 104.7(9) . . ?
F24 C132 F23 105.9(9) . . ?
F22 C132 C129 112.7(9) . . ?
F24 C132 C129 114.0(9) . . ?
F23 C132 C129 114.0(10) . . ?
N4 B2 C125 114.0(8) . . ?
N4 B2 C110 106.5(8) . . ?
C125 B2 C110 114.5(9) . . ?
N4 B2 H2A 100(4) . . ?
C125 B2 H2A 121(4) . . ?
C110 B2 H2A 99(4) . . ?
C103 N3 C104 112.6(8) . . ?
C103 N3 Os2 99.1(6) . . ?
C104 N3 Os2 148.2(6) . . ?
C118 N4 C119 111.3(8) . . ?
C118 N4 B2 125.7(8) . . ?
C119 N4 B2 122.2(8) . . ?
N3 Os2 P4 89.31(19) . . ?
N3 Os2 P3 164.6(2) . . ?
P4 Os2 P3 98.00(9) . . ?
N3 Os2 S7 91.6(2) . . ?
P4 Os2 S7 89.73(9) . . ?
P3 Os2 S7 101.87(9) . . ?
N3 Os2 S5 66.9(2) . . ?
P4 Os2 S5 93.02(9) . . ?
P3 Os2 S5 99.09(9) . . ?
S7 Os2 S5 158.26(9) . . ?
N3 Os2 H2A 90.9(18) . . ?
P4 Os2 H2A 167(2) . . ?
P3 Os2 H2A 85.0(18) . . ?
S7 Os2 H2A 78(2) . . ?
S5 Os2 H2A 99(2) . . ?
C97 P3 C85 99.2(4) . . ?
C97 P3 C91 100.2(5) . . ?
C85 P3 C91 100.8(5) . . ?
C97 P3 Os2 112.2(4) . . ?
C85 P3 Os2 118.7(3) . . ?
C91 P3 Os2 122.0(3) . . ?
C79 P4 C73 102.1(4) . . ?
C79 P4 C67 101.5(4) . . ?
C73 P4 C67 101.5(4) . . ?
C79 P4 Os2 117.8(3) . . ?
C73 P4 Os2 120.3(3) . . ?
C67 P4 Os2 110.9(3) . . ?
C103 S5 Os2 80.1(3) . . ?
C103 S6 C109 89.6(5) . . ?
C118 S7 Os2 107.6(4) . . ?
C124 S8 C118 90.1(5) . . ?
C134 C133 C138 119.1(10) . . ?
C134 C133 P5 122.4(8) . . ?
C138 C133 P5 118.4(9) . . ?
C135 C134 C133 120.8(11) . . ?
C135 C134 H134 119.6 . . ?
C133 C134 H134 119.6 . . ?
C134 C135 C136 121.4(12) . . ?
C134 C135 H135 119.3 . . ?
C136 C135 H135 119.3 . . ?
C135 C136 C137 118.4(12) . . ?
C135 C136 H136 120.8 . . ?
C137 C136 H136 120.8 . . ?
C136 C137 C138 121.1(12) . . ?
C136 C137 H137 119.5 . . ?
C138 C137 H137 119.5 . . ?
C133 C138 C137 119.1(11) . . ?
C133 C138 H138 120.4 . . ?
C137 C138 H138 120.4 . . ?
C144 C139 C140 117.1(9) . . ?
C144 C139 P5 120.3(7) . . ?
C140 C139 P5 122.5(8) . . ?
C141 C140 C139 120.1(11) . . ?
C141 C140 H140 120.0 . . ?
C139 C140 H140 120.0 . . ?
C142 C141 C140 122.7(11) . . ?
C142 C141 H141 118.6 . . ?
C140 C141 H141 118.6 . . ?
C141 C142 C143 118.2(11) . . ?
C141 C142 H142 120.9 . . ?
C143 C142 H142 120.9 . . ?
C144 C143 C142 121.1(11) . . ?
C144 C143 H143 119.4 . . ?
C142 C143 H143 119.4 . . ?
C143 C144 C139 120.8(10) . . ?
C143 C144 H144 119.6 . . ?
C139 C144 H144 119.6 . . ?
C146 C145 C150 117.7(11) . . ?
C146 C145 P5 122.9(9) . . ?
C150 C145 P5 119.4(9) . . ?
C147 C146 C145 121.8(11) . . ?
C147 C146 H146 119.1 . . ?
C145 C146 H146 119.1 . . ?
C146 C147 C148 120.3(11) . . ?
C146 C147 H147 119.8 . . ?
C148 C147 H147 119.8 . . ?
C149 C148 C147 118.2(11) . . ?
C149 C148 H148 120.9 . . ?
C147 C148 H148 120.9 . . ?
C148 C149 C150 123.0(12) . . ?
C148 C149 H149 118.5 . . ?
C150 C149 H149 118.5 . . ?
C149 C150 C145 119.0(12) . . ?
C149 C150 H150 120.5 . . ?
C145 C150 H150 120.5 . . ?
C152 C151 C156 117.2(11) . . ?
C152 C151 P6 123.1(9) . . ?
C156 C151 P6 119.7(9) . . ?
C151 C152 C153 119.2(13) . . ?
C151 C152 H152 120.4 . . ?
C153 C152 H152 120.4 . . ?
C154 C153 C152 122.2(13) . . ?
C154 C153 H153 118.9 . . ?
C152 C153 H153 118.9 . . ?
C153 C154 C155 119.1(12) . . ?
C153 C154 H154 120.4 . . ?
C155 C154 H154 120.4 . . ?
C156 C155 C154 120.0(12) . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C151 122.1(11) . . ?
C155 C156 H156 119.0 . . ?
C151 C156 H156 119.0 . . ?
C162 C157 C158 118.3(10) . . ?
C162 C157 P6 121.0(9) . . ?
C158 C157 P6 119.9(8) . . ?
C159 C158 C157 120.8(11) . . ?
C159 C158 H158 119.6 . . ?
C157 C158 H158 119.6 . . ?
C158 C159 C160 119.8(12) . . ?
C158 C159 H159 120.1 . . ?
C160 C159 H159 120.1 . . ?
C161 C160 C159 118.5(11) . . ?
C161 C160 H160 120.7 . . ?
C159 C160 H160 120.7 . . ?
C160 C161 C162 121.8(12) . . ?
C160 C161 H161 119.1 . . ?
C162 C161 H161 119.1 . . ?
C157 C162 C161 120.7(12) . . ?
C157 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
C164 C163 C168 120.7(10) . . ?
C164 C163 P6 122.3(9) . . ?
C168 C163 P6 117.0(8) . . ?
C163 C164 C165 120.3(12) . . ?
C163 C164 H164 119.8 . . ?
C165 C164 H164 119.8 . . ?
C164 C165 C166 120.4(13) . . ?
C164 C165 H165 119.8 . . ?
C166 C165 H165 119.8 . . ?
C167 C166 C165 119.2(12) . . ?
C167 C166 H166 120.4 . . ?
C165 C166 H166 120.4 . . ?
C166 C167 C168 120.7(12) . . ?
C166 C167 H167 119.7 . . ?
C168 C167 H167 119.7 . . ?
C167 C168 C163 118.6(11) . . ?
C167 C168 H168 120.7 . . ?
C163 C168 H168 120.7 . . ?
N5 C169 S10 115.4(7) . . ?
N5 C169 S9 111.9(7) . . ?
S10 C169 S9 132.7(6) . . ?
C171 C170 N5 113.8(9) . . ?
C171 C170 C175 120.1(9) . . ?
N5 C170 C175 126.2(9) . . ?
C172 C171 C170 121.9(10) . . ?
C172 C171 S10 127.7(8) . . ?
C170 C171 S10 110.4(7) . . ?
C173 C172 C171 117.9(10) . . ?
C173 C172 H172 121.1 . . ?
C171 C172 H172 121.1 . . ?
C174 C173 C172 121.6(10) . . ?
C174 C173 H173 119.2 . . ?
C172 C173 H173 119.2 . . ?
C173 C174 C175 121.7(11) . . ?
C173 C174 H174 119.1 . . ?
C175 C174 H174 119.1 . . ?
C170 C175 C174 116.8(10) . . ?
C170 C175 H175 121.6 . . ?
C174 C175 H175 121.6 . . ?
N6 C176 S12 131.1(7) . . ?
N6 C176 S11 112.9(8) . . ?
S12 C176 S11 116.0(6) . . ?
C178 C177 C182 121.5(11) . . ?
C178 C177 S11 128.5(9) . . ?
C182 C177 S11 110.0(8) . . ?
C179 C178 C177 118.0(11) . . ?
C179 C178 H178 121.0 . . ?
C177 C178 H178 121.0 . . ?
C178 C179 C180 120.7(11) . . ?
C178 C179 H179 119.6 . . ?
C180 C179 H179 119.6 . . ?
C181 C180 C179 121.5(12) . . ?
C181 C180 H180 119.2 . . ?
C179 C180 H180 119.2 . . ?
C180 C181 C182 118.6(10) . . ?
C180 C181 H181 120.7 . . ?
C182 C181 H181 120.7 . . ?
C181 C182 C177 119.7(10) . . ?
C181 C182 N6 127.2(10) . . ?
C177 C182 N6 113.2(9) . . ?
C184 C183 C188 115.1(11) . . ?
C184 C183 B3 125.4(10) . . ?
C188 C183 B3 119.2(9) . . ?
C185 C184 C183 120.7(11) . . ?
C185 C184 H184 119.7 . . ?
C183 C184 H184 119.7 . . ?
C186 C185 C184 124.0(11) . . ?
C186 C185 C189 117.5(13) . . ?
C184 C185 C189 118.5(12) . . ?
C185 C186 C187 115.3(12) . . ?
C185 C186 H186 122.3 . . ?
C187 C186 H186 122.3 . . ?
C188 C187 C186 123.5(12) . . ?
C188 C187 C190 118.5(12) . . ?
C186 C187 C190 118.0(12) . . ?
C187 C188 C183 121.3(11) . . ?
C187 C188 H188 119.3 . . ?
C183 C188 H188 119.3 . . ?
F25 C189 F27 105.5(12) . . ?
F25 C189 F26 105.2(12) . . ?
F27 C189 F26 103.7(12) . . ?
F25 C189 C185 114.7(13) . . ?
F27 C189 C185 113.3(13) . . ?
F26 C189 C185 113.4(13) . . ?
F29 C190 F30 107.3(12) . . ?
F29 C190 F28 103.6(12) . . ?
F30 C190 F28 106.6(11) . . ?
F29 C190 C187 114.1(12) . . ?
F30 C190 C187 113.1(12) . . ?
F28 C190 C187 111.4(11) . . ?
C192 C191 C196 120.6(9) . . ?
C192 C191 B3 123.6(9) . . ?
C196 C191 B3 115.7(8) . . ?
C191 C192 C193 121.0(9) . . ?
C191 C192 H192 119.5 . . ?
C193 C192 H192 119.5 . . ?
C194 C193 C192 120.8(9) . . ?
C194 C193 C197 118.7(9) . . ?
C192 C193 C197 120.5(9) . . ?
C193 C194 C195 117.3(9) . . ?
C193 C194 H194 121.4 . . ?
C195 C194 H194 121.4 . . ?
C194 C195 C196 124.5(9) . . ?
C194 C195 C198 117.7(10) . . ?
C196 C195 C198 117.8(10) . . ?
C191 C196 C195 115.8(10) . . ?
C191 C196 H196 122.1 . . ?
C195 C196 H196 122.1 . . ?
F31 C197 F33 108.3(10) . . ?
F31 C197 F32 105.8(10) . . ?
F33 C197 F32 106.4(9) . . ?
F31 C197 C193 113.8(9) . . ?
F33 C197 C193 110.6(10) . . ?
F32 C197 C193 111.6(10) . . ?
F35 C198 F36 107.4(12) . . ?
F34' C198 F36' 119(3) . . ?
F35 C198 F34 104.1(12) . . ?
F36 C198 F34 103.9(12) . . ?
F34' C198 F35' 94(2) . . ?
F36' C198 F35' 95(3) . . ?
F35 C198 C195 117.3(12) . . ?
F34' C198 C195 116.6(19) . . ?
F36 C198 C195 110.4(14) . . ?
F36' C198 C195 116(2) . . ?
F34 C198 C195 112.6(10) . . ?
F35' C198 C195 109.0(17) . . ?
N6 B3 C183 106.3(8) . . ?
N6 B3 C191 114.8(8) . . ?
C183 B3 C191 115.8(9) . . ?
N6 B3 H3A 118(4) . . ?
C183 B3 H3A 98(4) . . ?
C191 B3 H3A 104(4) . . ?
C169 N5 C170 110.8(8) . . ?
C169 N5 Os3 99.9(6) . . ?
C170 N5 Os3 149.0(7) . . ?
C176 N6 C182 113.1(8) . . ?
C176 N6 B3 125.6(8) . . ?
C182 N6 B3 120.2(8) . . ?
N5 Os3 P6 91.8(2) . . ?
N5 Os3 P5 160.4(2) . . ?
P6 Os3 P5 98.53(10) . . ?
N5 Os3 S12 92.8(2) . . ?
P6 Os3 S12 89.03(10) . . ?
P5 Os3 S12 103.95(9) . . ?
N5 Os3 S9 66.4(2) . . ?
P6 Os3 S9 93.35(10) . . ?
P5 Os3 S9 96.20(9) . . ?
S12 Os3 S9 159.13(9) . . ?
N5 Os3 H3A 87(2) . . ?
P6 Os3 H3A 175.3(19) . . ?
P5 Os3 H3A 83.6(19) . . ?
S12 Os3 H3A 86(2) . . ?
S9 Os3 H3A 91(2) . . ?
C139 P5 C145 100.0(5) . . ?
C139 P5 C133 100.2(5) . . ?
C145 P5 C133 101.7(5) . . ?
C139 P5 Os3 125.4(3) . . ?
C145 P5 Os3 111.8(3) . . ?
C133 P5 Os3 114.4(3) . . ?
C157 P6 C151 99.8(5) . . ?
C157 P6 C163 100.9(5) . . ?
C151 P6 C163 102.0(5) . . ?
C157 P6 Os3 122.7(4) . . ?
C151 P6 Os3 118.5(4) . . ?
C163 P6 Os3 109.8(4) . . ?
C169 S9 Os3 81.7(3) . . ?
C169 S10 C171 89.7(5) . . ?
C176 S11 C177 90.8(5) . . ?
C176 S12 Os3 108.5(3) . . ?
C204 C199 C200 119.4(12) . . ?
C204 C199 C205 122.4(13) . . ?
C200 C199 C205 118.2(13) . . ?
C201 C200 C199 119.1(11) . . ?
C201 C200 H200 120.5 . . ?
C199 C200 H200 120.5 . . ?
C200 C201 C202 121.7(12) . . ?
C200 C201 H201 119.1 . . ?
C202 C201 H201 119.1 . . ?
C201 C202 C203 119.6(12) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C202 C203 C204 118.7(12) . . ?
C202 C203 H203 120.6 . . ?
C204 C203 H203 120.6 . . ?
C199 C204 C203 121.4(12) . . ?
C199 C204 H204 119.3 . . ?
C203 C204 H204 119.3 . . ?
C199 C205 H20A 109.5 . . ?
C199 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C199 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C207 C206 C211 119.4(11) . . ?
C207 C206 C212 119.3(13) . . ?
C211 C206 C212 121.3(12) . . ?
C208 C207 C206 122.1(12) . . ?
C208 C207 H207 119.0 . . ?
C206 C207 H207 119.0 . . ?
C207 C208 C209 119.6(12) . . ?
C207 C208 H208 120.2 . . ?
C209 C208 H208 120.2 . . ?
C208 C209 C210 119.3(11) . . ?
C208 C209 H209 120.4 . . ?
C210 C209 H209 120.4 . . ?
C211 C210 C209 120.4(11) . . ?
C211 C210 H210 119.8 . . ?
C209 C210 H210 119.8 . . ?
C206 C211 C210 119.2(11) . . ?
C206 C211 H211 120.4 . . ?
C210 C211 H211 120.4 . . ?
C206 C212 H21A 109.5 . . ?
C206 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C206 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C218 C213 C214 118.7(12) . . ?
C218 C213 H213 120.6 . . ?
C214 C213 H213 120.6 . . ?
C215 C214 C213 119.2(12) . . ?
C215 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
C216 C215 C214 122.1(12) . . ?
C216 C215 C219 118.3(13) . . ?
C214 C215 C219 119.6(13) . . ?
C215 C216 C217 118.5(12) . . ?
C215 C216 H216 120.7 . . ?
C217 C216 H216 120.7 . . ?
C218 C217 C216 119.2(12) . . ?
C218 C217 H217 120.4 . . ?
C216 C217 H217 120.4 . . ?
C213 C218 C217 122.2(12) . . ?
C213 C218 H218 118.9 . . ?
C217 C218 H218 118.9 . . ?
C215 C219 H21D 109.5 . . ?
C215 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C215 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?

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 -3.0(14) . . . . ?
P1 C1 C2 C3 -175.4(7) . . . . ?
C1 C2 C3 C4 0.2(15) . . . . ?
C2 C3 C4 C5 2.4(16) . . . . ?
C3 C4 C5 C6 -2.1(16) . . . . ?
C2 C1 C6 C5 3.4(15) . . . . ?
P1 C1 C6 C5 175.5(8) . . . . ?
C4 C5 C6 C1 -0.9(15) . . . . ?
C12 C7 C8 C9 -0.3(15) . . . . ?
P1 C7 C8 C9 179.5(8) . . . . ?
C7 C8 C9 C10 0.4(17) . . . . ?
C8 C9 C10 C11 -0.5(19) . . . . ?
C9 C10 C11 C12 0.6(19) . . . . ?
C8 C7 C12 C11 0.4(16) . . . . ?
P1 C7 C12 C11 -179.4(9) . . . . ?
C10 C11 C12 C7 -0.5(18) . . . . ?
C18 C13 C14 C15 -0.1(16) . . . . ?
P1 C13 C14 C15 -177.1(9) . . . . ?
C13 C14 C15 C16 1.0(19) . . . . ?
C14 C15 C16 C17 -1.6(19) . . . . ?
C15 C16 C17 C18 1.4(18) . . . . ?
C16 C17 C18 C13 -0.5(18) . . . . ?
C14 C13 C18 C17 -0.1(16) . . . . ?
P1 C13 C18 C17 176.9(9) . . . . ?
C24 C19 C20 C21 -2.1(16) . . . . ?
P2 C19 C20 C21 174.5(9) . . . . ?
C19 C20 C21 C22 -1.0(18) . . . . ?
C20 C21 C22 C23 1.9(18) . . . . ?
C21 C22 C23 C24 0.3(17) . . . . ?
C22 C23 C24 C19 -3.6(15) . . . . ?
C20 C19 C24 C23 4.4(14) . . . . ?
P2 C19 C24 C23 -172.4(8) . . . . ?
C30 C25 C26 C27 0.7(16) . . . . ?
P2 C25 C26 C27 174.9(8) . . . . ?
C25 C26 C27 C28 0.7(17) . . . . ?
C26 C27 C28 C29 -1.3(19) . . . . ?
C27 C28 C29 C30 0.3(19) . . . . ?
C26 C25 C30 C29 -1.7(17) . . . . ?
P2 C25 C30 C29 -175.5(9) . . . . ?
C28 C29 C30 C25 1.2(19) . . . . ?
C36 C31 C32 C33 1.1(17) . . . . ?
P2 C31 C32 C33 -175.9(9) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C35 -5(2) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C32 C31 C36 C35 -3.0(18) . . . . ?
P2 C31 C36 C35 174.1(10) . . . . ?
N1 C38 C39 C40 -178.3(9) . . . . ?
C43 C38 C39 C40 3.7(14) . . . . ?
C38 C39 C40 C41 -4.7(15) . . . . ?
C39 C40 C41 C42 3.1(17) . . . . ?
C40 C41 C42 C43 -0.4(18) . . . . ?
C41 C42 C43 C38 -0.6(17) . . . . ?
C41 C42 C43 S2 179.2(9) . . . . ?
N1 C38 C43 C42 -179.4(9) . . . . ?
C39 C38 C43 C42 -1.1(15) . . . . ?
N1 C38 C43 S2 0.8(10) . . . . ?
C39 C38 C43 S2 179.1(8) . . . . ?
C50 C45 C46 C47 -0.2(14) . . . . ?
S4 C45 C46 C47 179.7(8) . . . . ?
C45 C46 C47 C48 0.7(15) . . . . ?
C46 C47 C48 C49 0.1(15) . . . . ?
C47 C48 C49 C50 -1.4(14) . . . . ?
C46 C45 C50 C49 -1.1(14) . . . . ?
S4 C45 C50 C49 178.9(7) . . . . ?
C46 C45 C50 N2 179.8(8) . . . . ?
S4 C45 C50 N2 -0.1(10) . . . . ?
C48 C49 C50 C45 1.9(14) . . . . ?
C48 C49 C50 N2 -179.2(9) . . . . ?
C56 C51 C52 C53 -0.1(15) . . . . ?
B1 C51 C52 C53 176.4(9) . . . . ?
C51 C52 C53 C54 -0.7(17) . . . . ?
C51 C52 C53 C57 -178.4(10) . . . . ?
C52 C53 C54 C55 0.6(17) . . . . ?
C57 C53 C54 C55 178.3(11) . . . . ?
C53 C54 C55 C56 0.3(17) . . . . ?
C53 C54 C55 C58 -177.9(11) . . . . ?
C54 C55 C56 C51 -1.2(17) . . . . ?
C58 C55 C56 C51 177.1(10) . . . . ?
C52 C51 C56 C55 1.0(15) . . . . ?
B1 C51 C56 C55 -175.3(9) . . . . ?
C52 C53 C57 F3 138.0(15) . . . . ?
C54 C53 C57 F3 -39.8(19) . . . . ?
C52 C53 C57 F3' -56(3) . . . . ?
C54 C53 C57 F3' 126(3) . . . . ?
C52 C53 C57 F1' 69(3) . . . . ?
C54 C53 C57 F1' -109(2) . . . . ?
C52 C53 C57 F2' -167(2) . . . . ?
C54 C53 C57 F2' 15(3) . . . . ?
C52 C53 C57 F2 -100.6(16) . . . . ?
C54 C53 C57 F2 81.6(17) . . . . ?
C52 C53 C57 F1 14.7(18) . . . . ?
C54 C53 C57 F1 -163.1(14) . . . . ?
C54 C55 C58 F5' 175(2) . . . . ?
C56 C55 C58 F5' -3(3) . . . . ?
C54 C55 C58 F4 -8(2) . . . . ?
C56 C55 C58 F4 174.2(15) . . . . ?
C54 C55 C58 F6 -136.5(16) . . . . ?
C56 C55 C58 F6 45.2(19) . . . . ?
C54 C55 C58 F4' 29(2) . . . . ?
C56 C55 C58 F4' -149.2(16) . . . . ?
C54 C55 C58 F6' -73.6(16) . . . . ?
C56 C55 C58 F6' 108.1(15) . . . . ?
C54 C55 C58 F5 110.1(14) . . . . ?
C56 C55 C58 F5 -68.2(15) . . . . ?
C64 C59 C60 C61 -1.4(13) . . . . ?
B1 C59 C60 C61 178.9(8) . . . . ?
C59 C60 C61 C62 -1.7(14) . . . . ?
C59 C60 C61 C65 174.1(9) . . . . ?
C60 C61 C62 C63 2.2(15) . . . . ?
C65 C61 C62 C63 -173.7(9) . . . . ?
C61 C62 C63 C64 0.5(15) . . . . ?
C61 C62 C63 C66 -174.1(9) . . . . ?
C62 C63 C64 C59 -4.0(15) . . . . ?
C66 C63 C64 C59 170.8(9) . . . . ?
C60 C59 C64 C63 4.2(13) . . . . ?
B1 C59 C64 C63 -176.1(9) . . . . ?
C62 C61 C65 F7 -168.6(9) . . . . ?
C60 C61 C65 F7 15.5(14) . . . . ?
C62 C61 C65 F8 -47.3(13) . . . . ?
C60 C61 C65 F8 136.8(10) . . . . ?
C62 C61 C65 F9 71.5(12) . . . . ?
C60 C61 C65 F9 -104.3(11) . . . . ?
C62 C63 C66 F11' 66(2) . . . . ?
C64 C63 C66 F11' -108(2) . . . . ?
C62 C63 C66 F12 -118.1(14) . . . . ?
C64 C63 C66 F12 67.1(15) . . . . ?
C62 C63 C66 F12' -165.2(19) . . . . ?
C64 C63 C66 F12' 20(2) . . . . ?
C62 C63 C66 F11 119.7(13) . . . . ?
C64 C63 C66 F11 -55.0(15) . . . . ?
C62 C63 C66 F10' -53(2) . . . . ?
C64 C63 C66 F10' 131.9(18) . . . . ?
C62 C63 C66 F10 4.2(16) . . . . ?
C64 C63 C66 F10 -170.5(11) . . . . ?
C64 C59 B1 N2 -7.3(13) . . . . ?
C60 C59 B1 N2 172.4(8) . . . . ?
C64 C59 B1 C51 115.7(10) . . . . ?
C60 C59 B1 C51 -64.6(12) . . . . ?
C56 C51 B1 C59 8.8(14) . . . . ?
C52 C51 B1 C59 -167.4(9) . . . . ?
C56 C51 B1 N2 135.8(9) . . . . ?
C52 C51 B1 N2 -40.4(11) . . . . ?
S1 C37 N1 C38 -179.3(6) . . . . ?
S2 C37 N1 C38 0.0(11) . . . . ?
S1 C37 N1 Os1 -1.6(7) . . . . ?
S2 C37 N1 Os1 177.7(5) . . . . ?
C39 C38 N1 C37 -178.6(10) . . . . ?
C43 C38 N1 C37 -0.5(11) . . . . ?
C39 C38 N1 Os1 5.7(19) . . . . ?
C43 C38 N1 Os1 -176.1(8) . . . . ?
S3 C44 N2 C50 175.2(7) . . . . ?
S4 C44 N2 C50 -3.7(10) . . . . ?
S3 C44 N2 B1 5.2(14) . . . . ?
S4 C44 N2 B1 -173.7(7) . . . . ?
C45 C50 N2 C44 2.5(11) . . . . ?
C49 C50 N2 C44 -176.4(9) . . . . ?
C45 C50 N2 B1 173.2(8) . . . . ?
C49 C50 N2 B1 -5.8(14) . . . . ?
C59 B1 N2 C44 -121.7(9) . . . . ?
C51 B1 N2 C44 109.6(9) . . . . ?
C59 B1 N2 C50 69.0(10) . . . . ?
C51 B1 N2 C50 -59.7(10) . . . . ?
C12 C7 P1 C13 -30.2(10) . . . . ?
C8 C7 P1 C13 150.0(8) . . . . ?
C12 C7 P1 C1 -134.3(9) . . . . ?
C8 C7 P1 C1 45.9(9) . . . . ?
C12 C7 P1 Os1 96.3(9) . . . . ?
C8 C7 P1 Os1 -83.4(8) . . . . ?
C14 C13 P1 C7 -93.3(10) . . . . ?
C18 C13 P1 C7 89.8(9) . . . . ?
C14 C13 P1 C1 9.5(11) . . . . ?
C18 C13 P1 C1 -167.4(9) . . . . ?
C14 C13 P1 Os1 145.8(8) . . . . ?
C18 C13 P1 Os1 -31.1(10) . . . . ?
C2 C1 P1 C7 -161.2(8) . . . . ?
C6 C1 P1 C7 26.7(9) . . . . ?
C2 C1 P1 C13 94.4(8) . . . . ?
C6 C1 P1 C13 -77.7(9) . . . . ?
C2 C1 P1 Os1 -39.9(9) . . . . ?
C6 C1 P1 Os1 148.1(7) . . . . ?
C20 C19 P2 C31 32.1(10) . . . . ?
C24 C19 P2 C31 -151.4(8) . . . . ?
C20 C19 P2 C25 134.1(9) . . . . ?
C24 C19 P2 C25 -49.4(9) . . . . ?
C20 C19 P2 Os1 -89.9(9) . . . . ?
C24 C19 P2 Os1 86.7(8) . . . . ?
C32 C31 P2 C19 101.6(10) . . . . ?
C36 C31 P2 C19 -75.4(9) . . . . ?
C32 C31 P2 C25 -2.3(10) . . . . ?
C36 C31 P2 C25 -179.3(9) . . . . ?
C32 C31 P2 Os1 -135.7(8) . . . . ?
C36 C31 P2 Os1 47.3(10) . . . . ?
C26 C25 P2 C19 161.9(8) . . . . ?
C30 C25 P2 C19 -24.1(10) . . . . ?
C26 C25 P2 C31 -95.3(9) . . . . ?
C30 C25 P2 C31 78.7(10) . . . . ?
C26 C25 P2 Os1 31.4(9) . . . . ?
C30 C25 P2 Os1 -154.7(8) . . . . ?
N1 C37 S1 Os1 1.4(7) . . . . ?
S2 C37 S1 Os1 -177.7(7) . . . . ?
N1 C37 S2 C43 0.4(8) . . . . ?
S1 C37 S2 C43 179.5(7) . . . . ?
C42 C43 S2 C37 179.6(10) . . . . ?
C38 C43 S2 C37 -0.7(7) . . . . ?
N2 C44 S3 Os1 13.4(10) . . . . ?
S4 C44 S3 Os1 -167.8(4) . . . . ?
C46 C45 S4 C44 178.5(9) . . . . ?
C50 C45 S4 C44 -1.6(7) . . . . ?
N2 C44 S4 C45 3.1(7) . . . . ?
S3 C44 S4 C45 -175.9(6) . . . . ?
C72 C67 C68 C69 -1.0(13) . . . . ?
P4 C67 C68 C69 -177.0(7) . . . . ?
C67 C68 C69 C70 1.5(14) . . . . ?
C68 C69 C70 C71 -1.3(15) . . . . ?
C69 C70 C71 C72 0.6(15) . . . . ?
C70 C71 C72 C67 -0.1(15) . . . . ?
C68 C67 C72 C71 0.3(14) . . . . ?
P4 C67 C72 C71 176.2(7) . . . . ?
C78 C73 C74 C75 -1.4(15) . . . . ?
P4 C73 C74 C75 -178.3(7) . . . . ?
C73 C74 C75 C76 -0.3(15) . . . . ?
C74 C75 C76 C77 2.3(16) . . . . ?
C75 C76 C77 C78 -2.4(17) . . . . ?
C74 C73 C78 C77 1.3(16) . . . . ?
P4 C73 C78 C77 178.3(9) . . . . ?
C76 C77 C78 C73 0.7(17) . . . . ?
C84 C79 C80 C81 -1.3(14) . . . . ?
P4 C79 C80 C81 177.6(8) . . . . ?
C79 C80 C81 C82 -0.2(16) . . . . ?
C80 C81 C82 C83 0.6(16) . . . . ?
C81 C82 C83 C84 0.5(16) . . . . ?
C82 C83 C84 C79 -2.2(16) . . . . ?
C80 C79 C84 C83 2.6(15) . . . . ?
P4 C79 C84 C83 -176.3(8) . . . . ?
C90 C85 C86 C87 -1.0(15) . . . . ?
P3 C85 C86 C87 176.9(8) . . . . ?
C85 C86 C87 C88 1.2(18) . . . . ?
C86 C87 C88 C89 -1(2) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C88 C89 C90 C85 -0.2(19) . . . . ?
C86 C85 C90 C89 0.5(17) . . . . ?
P3 C85 C90 C89 -177.3(9) . . . . ?
C96 C91 C92 C93 2.2(17) . . . . ?
P3 C91 C92 C93 172.6(9) . . . . ?
C91 C92 C93 C94 0.1(18) . . . . ?
C92 C93 C94 C95 -2.6(19) . . . . ?
C93 C94 C95 C96 3.0(18) . . . . ?
C92 C91 C96 C95 -1.8(16) . . . . ?
P3 C91 C96 C95 -172.7(8) . . . . ?
C94 C95 C96 C91 -0.7(17) . . . . ?
C102 C97 C98 C99 -0.7(15) . . . . ?
P3 C97 C98 C99 174.0(8) . . . . ?
C97 C98 C99 C100 0.2(18) . . . . ?
C98 C99 C100 C101 -0.5(19) . . . . ?
C99 C100 C101 C102 1.3(18) . . . . ?
C98 C97 C102 C101 1.5(15) . . . . ?
P3 C97 C102 C101 -173.4(8) . . . . ?
C100 C101 C102 C97 -1.8(16) . . . . ?
N3 C104 C105 C106 -176.9(9) . . . . ?
C109 C104 C105 C106 1.4(14) . . . . ?
C104 C105 C106 C107 0.4(15) . . . . ?
C105 C106 C107 C108 -1.2(16) . . . . ?
C106 C107 C108 C109 0.2(16) . . . . ?
C107 C108 C109 C104 1.7(15) . . . . ?
C107 C108 C109 S6 178.1(8) . . . . ?
N3 C104 C109 C108 176.0(8) . . . . ?
C105 C104 C109 C108 -2.5(14) . . . . ?
N3 C104 C109 S6 -1.0(10) . . . . ?
C105 C104 C109 S6 -179.5(7) . . . . ?
C115 C110 C111 C112 -0.1(14) . . . . ?
B2 C110 C111 C112 179.5(9) . . . . ?
C110 C111 C112 C113 -0.6(16) . . . . ?
C110 C111 C112 C116 179.5(10) . . . . ?
C111 C112 C113 C114 0.2(17) . . . . ?
C116 C112 C113 C114 -179.8(10) . . . . ?
C112 C113 C114 C115 0.8(16) . . . . ?
C112 C113 C114 C117 -179.4(10) . . . . ?
C111 C110 C115 C114 1.1(14) . . . . ?
B2 C110 C115 C114 -178.5(9) . . . . ?
C113 C114 C115 C110 -1.5(16) . . . . ?
C117 C114 C115 C110 178.7(9) . . . . ?
C113 C112 C116 F13' -149(2) . . . . ?
C111 C112 C116 F13' 31(2) . . . . ?
C113 C112 C116 F15 16.8(18) . . . . ?
C111 C112 C116 F15 -163.2(12) . . . . ?
C113 C112 C116 F13 154.8(13) . . . . ?
C111 C112 C116 F13 -25.3(17) . . . . ?
C113 C112 C116 F14' -8.4(19) . . . . ?
C111 C112 C116 F14' 171.5(14) . . . . ?
C113 C112 C116 F14 -94.6(13) . . . . ?
C111 C112 C116 F14 85.3(12) . . . . ?
C113 C112 C116 F15' 97.1(15) . . . . ?
C111 C112 C116 F15' -83.0(14) . . . . ?
C113 C114 C117 F17 136.1(10) . . . . ?
C115 C114 C117 F17 -44.1(13) . . . . ?
C113 C114 C117 F16 14.0(14) . . . . ?
C115 C114 C117 F16 -166.1(9) . . . . ?
C113 C114 C117 F18 -103.4(12) . . . . ?
C115 C114 C117 F18 76.5(12) . . . . ?
C124 C119 C120 C121 1.5(14) . . . . ?
N4 C119 C120 C121 179.3(9) . . . . ?
C119 C120 C121 C122 0.2(16) . . . . ?
C120 C121 C122 C123 -1.4(17) . . . . ?
C121 C122 C123 C124 0.8(17) . . . . ?
C120 C119 C124 C123 -2.2(15) . . . . ?
N4 C119 C124 C123 179.8(9) . . . . ?
C120 C119 C124 S8 179.9(7) . . . . ?
N4 C119 C124 S8 2.0(11) . . . . ?
C122 C123 C124 C119 1.1(16) . . . . ?
C122 C123 C124 S8 178.5(8) . . . . ?
C130 C125 C126 C127 2.4(13) . . . . ?
B2 C125 C126 C127 -175.9(9) . . . . ?
C125 C126 C127 C128 0.5(16) . . . . ?
C125 C126 C127 C131 177.6(9) . . . . ?
C126 C127 C128 C129 -2.7(16) . . . . ?
C131 C127 C128 C129 -179.9(10) . . . . ?
C127 C128 C129 C130 2.0(15) . . . . ?
C127 C128 C129 C132 -179.4(10) . . . . ?
C128 C129 C130 C125 0.9(14) . . . . ?
C132 C129 C130 C125 -177.7(8) . . . . ?
C126 C125 C130 C129 -3.0(13) . . . . ?
B2 C125 C130 C129 175.1(9) . . . . ?
C128 C127 C131 F19' -108(3) . . . . ?
C126 C127 C131 F19' 74(3) . . . . ?
C128 C127 C131 F21 75.8(18) . . . . ?
C126 C127 C131 F21 -101.5(17) . . . . ?
C128 C127 C131 F19 -49.1(16) . . . . ?
C126 C127 C131 F19 133.6(14) . . . . ?
C128 C127 C131 F20' 25(2) . . . . ?
C126 C127 C131 F20' -152.7(18) . . . . ?
C128 C127 C131 F21' 139(2) . . . . ?
C126 C127 C131 F21' -38(2) . . . . ?
C128 C127 C131 F20 -163.2(14) . . . . ?
C126 C127 C131 F20 19.5(18) . . . . ?
C130 C129 C132 F22 72.7(13) . . . . ?
C128 C129 C132 F22 -105.9(11) . . . . ?
C130 C129 C132 F24 -46.3(13) . . . . ?
C128 C129 C132 F24 135.1(11) . . . . ?
C130 C129 C132 F23 -168.1(9) . . . . ?
C128 C129 C132 F23 13.3(14) . . . . ?
C126 C125 B2 N4 -177.7(8) . . . . ?
C130 C125 B2 N4 4.3(13) . . . . ?
C126 C125 B2 C110 59.3(11) . . . . ?
C130 C125 B2 C110 -118.7(10) . . . . ?
C115 C110 B2 N4 -140.8(9) . . . . ?
C111 C110 B2 N4 39.6(12) . . . . ?
C115 C110 B2 C125 -13.9(14) . . . . ?
C111 C110 B2 C125 166.6(9) . . . . ?
S5 C103 N3 C104 -177.7(6) . . . . ?
S6 C103 N3 C104 -1.5(10) . . . . ?
S5 C103 N3 Os2 -0.3(7) . . . . ?
S6 C103 N3 Os2 175.9(5) . . . . ?
C105 C104 N3 C103 180.0(9) . . . . ?
C109 C104 N3 C103 1.6(11) . . . . ?
C105 C104 N3 Os2 4.8(18) . . . . ?
C109 C104 N3 Os2 -173.6(8) . . . . ?
S7 C118 N4 C119 -176.2(7) . . . . ?
S8 C118 N4 C119 3.8(9) . . . . ?
S7 C118 N4 B2 -6.5(14) . . . . ?
S8 C118 N4 B2 173.5(7) . . . . ?
C124 C119 N4 C118 -3.8(11) . . . . ?
C120 C119 N4 C118 178.4(9) . . . . ?
C124 C119 N4 B2 -173.9(9) . . . . ?
C120 C119 N4 B2 8.3(14) . . . . ?
C125 B2 N4 C118 120.3(10) . . . . ?
C110 B2 N4 C118 -112.5(10) . . . . ?
C125 B2 N4 C119 -71.1(11) . . . . ?
C110 B2 N4 C119 56.2(11) . . . . ?
C102 C97 P3 C85 81.3(9) . . . . ?
C98 C97 P3 C85 -93.5(9) . . . . ?
C102 C97 P3 C91 -175.9(8) . . . . ?
C98 C97 P3 C91 9.4(9) . . . . ?
C102 C97 P3 Os2 -45.0(9) . . . . ?
C98 C97 P3 Os2 140.3(8) . . . . ?
C90 C85 P3 C97 -29.6(10) . . . . ?
C86 C85 P3 C97 152.6(8) . . . . ?
C90 C85 P3 C91 -132.0(9) . . . . ?
C86 C85 P3 C91 50.3(9) . . . . ?
C90 C85 P3 Os2 92.0(9) . . . . ?
C86 C85 P3 Os2 -85.8(9) . . . . ?
C96 C91 P3 C97 86.5(9) . . . . ?
C92 C91 P3 C97 -84.2(9) . . . . ?
C96 C91 P3 C85 -172.0(8) . . . . ?
C92 C91 P3 C85 17.3(10) . . . . ?
C96 C91 P3 Os2 -37.8(9) . . . . ?
C92 C91 P3 Os2 151.4(7) . . . . ?
C84 C79 P4 C73 159.4(8) . . . . ?
C80 C79 P4 C73 -19.5(9) . . . . ?
C84 C79 P4 C67 -96.0(8) . . . . ?
C80 C79 P4 C67 85.2(8) . . . . ?
C84 C79 P4 Os2 25.3(9) . . . . ?
C80 C79 P4 Os2 -153.6(7) . . . . ?
C78 C73 P4 C79 -94.8(9) . . . . ?
C74 C73 P4 C79 82.1(9) . . . . ?
C78 C73 P4 C67 160.6(8) . . . . ?
C74 C73 P4 C67 -22.5(9) . . . . ?
C78 C73 P4 Os2 37.9(9) . . . . ?
C74 C73 P4 Os2 -145.3(7) . . . . ?
C72 C67 P4 C79 30.8(8) . . . . ?
C68 C67 P4 C79 -153.3(7) . . . . ?
C72 C67 P4 C73 135.8(8) . . . . ?
C68 C67 P4 C73 -48.3(8) . . . . ?
C72 C67 P4 Os2 -95.2(8) . . . . ?
C68 C67 P4 Os2 80.7(7) . . . . ?
N3 C103 S5 Os2 0.3(6) . . . . ?
S6 C103 S5 Os2 -175.1(7) . . . . ?
N3 C103 S6 C109 0.8(7) . . . . ?
S5 C103 S6 C109 176.2(7) . . . . ?
C108 C109 S6 C103 -176.6(10) . . . . ?
C104 C109 S6 C103 0.1(7) . . . . ?
N4 C118 S7 Os2 -8.5(10) . . . . ?
S8 C118 S7 Os2 171.5(4) . . . . ?
C119 C124 S8 C118 0.1(8) . . . . ?
C123 C124 S8 C118 -177.6(10) . . . . ?
N4 C118 S8 C124 -2.3(7) . . . . ?
S7 C118 S8 C124 177.7(6) . . . . ?
C138 C133 C134 C135 0.1(16) . . . . ?
P5 C133 C134 C135 -176.4(9) . . . . ?
C133 C134 C135 C136 1.1(18) . . . . ?
C134 C135 C136 C137 0.3(19) . . . . ?
C135 C136 C137 C138 -2.8(18) . . . . ?
C134 C133 C138 C137 -2.6(16) . . . . ?
P5 C133 C138 C137 174.0(8) . . . . ?
C136 C137 C138 C133 4.0(17) . . . . ?
C144 C139 C140 C141 3.1(18) . . . . ?
P5 C139 C140 C141 178.5(10) . . . . ?
C139 C140 C141 C142 -2(2) . . . . ?
C140 C141 C142 C143 0(2) . . . . ?
C141 C142 C143 C144 1(2) . . . . ?
C142 C143 C144 C139 0(2) . . . . ?
C140 C139 C144 C143 -2.1(18) . . . . ?
P5 C139 C144 C143 -177.7(10) . . . . ?
C150 C145 C146 C147 -0.6(15) . . . . ?
P5 C145 C146 C147 177.5(8) . . . . ?
C145 C146 C147 C148 -0.3(16) . . . . ?
C146 C147 C148 C149 0.1(16) . . . . ?
C147 C148 C149 C150 1.0(17) . . . . ?
C148 C149 C150 C145 -1.9(16) . . . . ?
C146 C145 C150 C149 1.6(15) . . . . ?
P5 C145 C150 C149 -176.5(8) . . . . ?
C156 C151 C152 C153 -2(2) . . . . ?
P6 C151 C152 C153 176.0(12) . . . . ?
C151 C152 C153 C154 0(3) . . . . ?
C152 C153 C154 C155 2(3) . . . . ?
C153 C154 C155 C156 -3(2) . . . . ?
C154 C155 C156 C151 0.6(18) . . . . ?
C152 C151 C156 C155 1.5(17) . . . . ?
P6 C151 C156 C155 -176.3(9) . . . . ?
C162 C157 C158 C159 1.1(16) . . . . ?
P6 C157 C158 C159 -169.6(8) . . . . ?
C157 C158 C159 C160 -1.5(17) . . . . ?
C158 C159 C160 C161 1.1(18) . . . . ?
C159 C160 C161 C162 -0.4(18) . . . . ?
C158 C157 C162 C161 -0.4(16) . . . . ?
P6 C157 C162 C161 170.2(8) . . . . ?
C160 C161 C162 C157 0.0(18) . . . . ?
C168 C163 C164 C165 -3(2) . . . . ?
P6 C163 C164 C165 176.3(11) . . . . ?
C163 C164 C165 C166 3(2) . . . . ?
C164 C165 C166 C167 -1(2) . . . . ?
C165 C166 C167 C168 -1.1(19) . . . . ?
C166 C167 C168 C163 1.3(17) . . . . ?
C164 C163 C168 C167 0.5(17) . . . . ?
P6 C163 C168 C167 -178.5(8) . . . . ?
N5 C170 C171 C172 179.2(10) . . . . ?
C175 C170 C171 C172 0.5(17) . . . . ?
N5 C170 C171 S10 -2.0(12) . . . . ?
C175 C170 C171 S10 179.3(8) . . . . ?
C170 C171 C172 C173 0.1(17) . . . . ?
S10 C171 C172 C173 -178.6(9) . . . . ?
C171 C172 C173 C174 0.3(18) . . . . ?
C172 C173 C174 C175 -1.2(19) . . . . ?
C171 C170 C175 C174 -1.3(16) . . . . ?
N5 C170 C175 C174 -179.8(10) . . . . ?
C173 C174 C175 C170 1.7(18) . . . . ?
C182 C177 C178 C179 1.1(18) . . . . ?
S11 C177 C178 C179 179.6(10) . . . . ?
C177 C178 C179 C180 -0.5(19) . . . . ?
C178 C179 C180 C181 0(2) . . . . ?
C179 C180 C181 C182 0.1(18) . . . . ?
C180 C181 C182 C177 0.5(16) . . . . ?
C180 C181 C182 N6 178.5(10) . . . . ?
C178 C177 C182 C181 -1.1(16) . . . . ?
S11 C177 C182 C181 -179.9(8) . . . . ?
C178 C177 C182 N6 -179.4(10) . . . . ?
S11 C177 C182 N6 1.8(11) . . . . ?
C188 C183 C184 C185 -1.0(15) . . . . ?
B3 C183 C184 C185 172.6(10) . . . . ?
C183 C184 C185 C186 -0.7(17) . . . . ?
C183 C184 C185 C189 -178.9(11) . . . . ?
C184 C185 C186 C187 2.7(18) . . . . ?
C189 C185 C186 C187 -179.1(11) . . . . ?
C185 C186 C187 C188 -3.2(19) . . . . ?
C185 C186 C187 C190 177.8(11) . . . . ?
C186 C187 C188 C183 1.6(18) . . . . ?
C190 C187 C188 C183 -179.3(10) . . . . ?
C184 C183 C188 C187 0.5(15) . . . . ?
B3 C183 C188 C187 -173.4(10) . . . . ?
C186 C185 C189 F25 145.5(14) . . . . ?
C184 C185 C189 F25 -36.2(18) . . . . ?
C186 C185 C189 F27 -93.3(16) . . . . ?
C184 C185 C189 F27 85.0(17) . . . . ?
C186 C185 C189 F26 24.6(19) . . . . ?
C184 C185 C189 F26 -157.1(13) . . . . ?
C188 C187 C190 F29 -27.5(17) . . . . ?
C186 C187 C190 F29 151.6(12) . . . . ?
C188 C187 C190 F30 -150.5(12) . . . . ?
C186 C187 C190 F30 28.6(17) . . . . ?
C188 C187 C190 F28 89.5(14) . . . . ?
C186 C187 C190 F28 -91.4(15) . . . . ?
C196 C191 C192 C193 -3.0(16) . . . . ?
B3 C191 C192 C193 173.7(10) . . . . ?
C191 C192 C193 C194 3.1(17) . . . . ?
C191 C192 C193 C197 -176.2(10) . . . . ?
C192 C193 C194 C195 -1.6(17) . . . . ?
C197 C193 C194 C195 177.8(11) . . . . ?
C193 C194 C195 C196 0.0(18) . . . . ?
C193 C194 C195 C198 177.6(11) . . . . ?
C192 C191 C196 C195 1.4(15) . . . . ?
B3 C191 C196 C195 -175.6(9) . . . . ?
C194 C195 C196 C191 0.1(16) . . . . ?
C198 C195 C196 C191 -177.5(10) . . . . ?
C194 C193 C197 F31 -177.3(11) . . . . ?
C192 C193 C197 F31 2.1(16) . . . . ?
C194 C193 C197 F33 -55.1(15) . . . . ?
C192 C193 C197 F33 124.2(11) . . . . ?
C194 C193 C197 F32 63.1(14) . . . . ?
C192 C193 C197 F32 -117.5(11) . . . . ?
C194 C195 C198 F35 2(2) . . . . ?
C196 C195 C198 F35 179.8(14) . . . . ?
C194 C195 C198 F34' -55(3) . . . . ?
C196 C195 C198 F34' 123(3) . . . . ?
C194 C195 C198 F36 125.5(14) . . . . ?
C196 C195 C198 F36 -56.7(16) . . . . ?
C194 C195 C198 F36' 155(3) . . . . ?
C196 C195 C198 F36' -27(3) . . . . ?
C194 C195 C198 F34 -118.9(13) . . . . ?
C196 C195 C198 F34 58.9(15) . . . . ?
C194 C195 C198 F35' 49(2) . . . . ?
C196 C195 C198 F35' -133(2) . . . . ?
C184 C183 B3 N6 -131.0(10) . . . . ?
C188 C183 B3 N6 42.3(12) . . . . ?
C184 C183 B3 C191 -2.2(15) . . . . ?
C188 C183 B3 C191 171.1(9) . . . . ?
C192 C191 B3 N6 6.1(15) . . . . ?
C196 C191 B3 N6 -177.0(9) . . . . ?
C192 C191 B3 C183 -118.4(11) . . . . ?
C196 C191 B3 C183 58.5(12) . . . . ?
S10 C169 N5 C170 -1.3(11) . . . . ?
S9 C169 N5 C170 178.4(7) . . . . ?
S10 C169 N5 Os3 -176.8(5) . . . . ?
S9 C169 N5 Os3 2.8(8) . . . . ?
C171 C170 N5 C169 2.1(13) . . . . ?
C175 C170 N5 C169 -179.3(10) . . . . ?
C171 C170 N5 Os3 173.5(10) . . . . ?
C175 C170 N5 Os3 -8(2) . . . . ?
S12 C176 N6 C182 -176.6(8) . . . . ?
S11 C176 N6 C182 3.6(10) . . . . ?
S12 C176 N6 B3 -8.7(15) . . . . ?
S11 C176 N6 B3 171.6(7) . . . . ?
C181 C182 N6 C176 178.3(10) . . . . ?
C177 C182 N6 C176 -3.5(12) . . . . ?
C181 C182 N6 B3 9.6(15) . . . . ?
C177 C182 N6 B3 -172.2(9) . . . . ?
C183 B3 N6 C176 -106.1(11) . . . . ?
C191 B3 N6 C176 124.5(10) . . . . ?
C183 B3 N6 C182 61.1(11) . . . . ?
C191 B3 N6 C182 -68.3(12) . . . . ?
C144 C139 P5 C145 104.3(9) . . . . ?
C140 C139 P5 C145 -71.0(10) . . . . ?
C144 C139 P5 C133 -151.8(9) . . . . ?
C140 C139 P5 C133 32.9(11) . . . . ?
C144 C139 P5 Os3 -21.7(11) . . . . ?
C140 C139 P5 Os3 163.0(8) . . . . ?
C146 C145 P5 C139 -3.5(9) . . . . ?
C150 C145 P5 C139 174.6(8) . . . . ?
C146 C145 P5 C133 -106.2(9) . . . . ?
C150 C145 P5 C133 71.9(9) . . . . ?
C146 C145 P5 Os3 131.3(8) . . . . ?
C150 C145 P5 Os3 -50.6(9) . . . . ?
C134 C133 P5 C139 -140.8(9) . . . . ?
C138 C133 P5 C139 42.8(9) . . . . ?
C134 C133 P5 C145 -38.3(10) . . . . ?
C138 C133 P5 C145 145.3(9) . . . . ?
C134 C133 P5 Os3 82.4(9) . . . . ?
C138 C133 P5 Os3 -94.0(8) . . . . ?
C162 C157 P6 C151 -90.3(9) . . . . ?
C158 C157 P6 C151 80.1(9) . . . . ?
C162 C157 P6 C163 165.3(9) . . . . ?
C158 C157 P6 C163 -24.3(10) . . . . ?
C162 C157 P6 Os3 43.0(10) . . . . ?
C158 C157 P6 Os3 -146.6(7) . . . . ?
C152 C151 P6 C157 -9.4(12) . . . . ?
C156 C151 P6 C157 168.3(9) . . . . ?
C152 C151 P6 C163 94.1(11) . . . . ?
C156 C151 P6 C163 -88.2(9) . . . . ?
C152 C151 P6 Os3 -145.2(10) . . . . ?
C156 C151 P6 Os3 32.5(10) . . . . ?
C164 C163 P6 C157 125.7(10) . . . . ?
C168 C163 P6 C157 -55.3(9) . . . . ?
C164 C163 P6 C151 23.1(11) . . . . ?
C168 C163 P6 C151 -157.9(9) . . . . ?
C164 C163 P6 Os3 -103.4(10) . . . . ?
C168 C163 P6 Os3 75.6(9) . . . . ?
N5 C169 S9 Os3 -2.6(7) . . . . ?
S10 C169 S9 Os3 177.0(9) . . . . ?
N5 C169 S10 C171 0.2(9) . . . . ?
S9 C169 S10 C171 -179.4(9) . . . . ?
C172 C171 S10 C169 179.8(11) . . . . ?
C170 C171 S10 C169 1.0(9) . . . . ?
N6 C176 S11 C177 -2.2(8) . . . . ?
S12 C176 S11 C177 178.0(6) . . . . ?
C178 C177 S11 C176 -178.6(11) . . . . ?
C182 C177 S11 C176 0.1(8) . . . . ?
N6 C176 S12 Os3 -10.9(10) . . . . ?
S11 C176 S12 Os3 168.9(4) . . . . ?
C204 C199 C200 C201 0.1(6) . . . . ?
C205 C199 C200 C201 -179.8(5) . . . . ?
C199 C200 C201 C202 0.3(6) . . . . ?
C200 C201 C202 C203 -0.5(13) . . . . ?
C201 C202 C203 C204 0.3(17) . . . . ?
C200 C199 C204 C203 -0.3(13) . . . . ?
C205 C199 C204 C203 179.6(10) . . . . ?
C202 C203 C204 C199 0.0(17) . . . . ?
C211 C206 C207 C208 0.3(6) . . . . ?
C212 C206 C207 C208 -179.6(6) . . . . ?
C206 C207 C208 C209 0.0(6) . . . . ?
C207 C208 C209 C210 0.4(14) . . . . ?
C208 C209 C210 C211 -1.0(18) . . . . ?
C207 C206 C211 C210 -1.0(13) . . . . ?
C212 C206 C211 C210 179.0(10) . . . . ?
C209 C210 C211 C206 1.3(18) . . . . ?
C218 C213 C214 C215 -0.8(6) . . . . ?
C213 C214 C215 C216 -0.2(6) . . . . ?
C213 C214 C215 C219 179.5(6) . . . . ?
C214 C215 C216 C217 -0.1(13) . . . . ?
C219 C215 C216 C217 -179.7(10) . . . . ?
C215 C216 C217 C218 1.3(17) . . . . ?
C214 C213 C218 C217 2.2(14) . . . . ?
C216 C217 C218 C213 -2.4(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 S1 0.95 2.77 3.238(10) 111.4 . yes
C18 H18 S3 0.95 2.55 3.398(11) 148.5 . yes
C26 H26 S3 0.95 2.60 3.415(10) 143.9 . yes
C36 H36 S1 0.95 2.64 3.528(12) 156.8 . yes
C39 H39 S3 0.95 2.81 3.549(10) 135.3 . yes
C46 H46 S9 0.95 2.76 3.664(11) 159.1 2_666 yes
C84 H84 S7 0.95 2.54 3.375(10) 146.4 . yes
C96 H96 S7 0.95 2.62 3.362(11) 135.0 . yes
C102 H102 S5 0.95 2.58 3.480(12) 158.4 . yes
C105 H105 S7 0.95 2.83 3.579(10) 136.6 . yes
C144 H144 S12 0.95 2.59 3.458(11) 151.2 . yes
C150 H150 S9 0.95 2.55 3.419(12) 151.5 . yes
C156 H156 S12 0.95 2.57 3.420(11) 148.9 . yes
C162 H162 S9 0.95 2.84 3.344(12) 114.1 . yes
C175 H175 S12 0.95 2.90 3.645(12) 136.0 . yes
C178 H178 S2 0.95 2.91 3.798(11) 156.3 1_455 yes

_refine_diff_density_max         1.308
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.119


# start Validation Reply Form
_vrf_RINTA01_dg21fn              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal was poorly diffracting with most of
the higher angle reflections having I < 2 sigma(I). To avoid
poor reflection/parameter ratio, the higher angles data
collection were forced.
;
_vrf_PLAT910_dg21fn              
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.96 Note  
RESPONSE: 
These reflections were occluded by beam stop.
;
# end Validation Reply Form

