#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:03:37 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/46/7704689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704689
loop_
_publ_author_name
'Ramler, Jacqueline'
'Radacki, Krzysztof'
'Abbenseth, Josh'
'Lichtenberg, Crispin'
_publ_section_title
;
 Combined experimental and theoretical studies towards mutual
 osmium-bismuth donor/acceptor bonding.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9024
_journal_page_last               9034
_journal_paper_doi               10.1039/d0dt01663b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45 H63 Bi F3 N5 O4 Os P2 S'
_chemical_formula_sum            'C45 H63 Bi F3 N5 O4 Os P2 S'
_chemical_formula_weight         1288.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6934(5)
_cell_length_b                   18.0522(6)
_cell_length_c                   22.1871(8)
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.39
_cell_volume                     4922.6(3)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.005
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    6.313
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10426
_refine_ls_number_restraints     656
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+9.3747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9266
_reflns_number_total             10426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01663b3.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7704686--7704689.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704689
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.582
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'
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 0.1677(3) 0.69657(18) 0.19714(16) 0.0168(7) Uani 1 1 d . . . . .
Os1 Os 0.59761(2) 0.59420(2) 0.26964(2) 0.01106(4) Uani 1 1 d . . . . .
Bi1 Bi 0.26819(2) 0.63907(2) 0.27940(2) 0.01524(4) Uani 1 1 d . . . . .
P1 P 0.62309(7) 0.55199(4) 0.37489(4) 0.01430(17) Uani 1 1 d . . . . .
N5 N 0.1364(2) 0.81014(15) 0.25328(13) 0.0169(6) Uani 1 1 d . . . . .
H1 H 0.123682 0.857701 0.246389 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1464(3) 0.6586(2) 0.14055(18) 0.0256(8) Uani 1 1 d . . . . .
H2 H 0.174777 0.610078 0.139327 0.031 Uiso 1 1 calc R U . . .
N4 N 0.4195(2) 0.71252(14) 0.27566(13) 0.0148(6) Uani 1 1 d . . . . .
P2 P 0.54085(7) 0.59329(4) 0.16123(4) 0.01505(17) Uani 1 1 d . . . . .
C3 C 0.0849(3) 0.6900(2) 0.08622(18) 0.0327(10) Uani 1 1 d . . . . .
H3 H 0.071774 0.663740 0.047960 0.039 Uiso 1 1 calc R U . . .
N3 N 0.5229(2) 0.69199(14) 0.27725(12) 0.0129(5) Uani 1 1 d . . . . .
C4 C 0.0425(3) 0.7609(2) 0.08861(19) 0.0317(9) Uani 1 1 d . . . . .
H4 H 0.000486 0.783374 0.051644 0.038 Uiso 1 1 calc R U . . .
N2 N 0.7260(2) 0.67044(14) 0.28059(12) 0.0139(6) Uani 1 1 d . . . . .
C5 C 0.0611(3) 0.7985(2) 0.14407(17) 0.0249(8) Uani 1 1 d . . . . .
H5 H 0.031443 0.846648 0.145065 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4616(2) 0.52606(14) 0.25860(13) 0.0138(6) Uani 1 1 d . . . . .
C6 C 0.1235(3) 0.76677(18) 0.19944(16) 0.0163(7) Uani 1 1 d . . . . .
C7 C 0.1663(3) 0.79000(18) 0.31611(16) 0.0155(7) Uani 1 1 d . . . . .
C8 C 0.1412(3) 0.84131(19) 0.35837(17) 0.0203(7) Uani 1 1 d . . . . .
H8 H 0.107715 0.887059 0.343419 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1648(3) 0.8258(2) 0.42125(18) 0.0262(8) Uani 1 1 d . . . . .
H9 H 0.148150 0.861173 0.449173 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2128(3) 0.7590(2) 0.44407(18) 0.0271(8) Uani 1 1 d . . . . .
H10 H 0.226672 0.747663 0.487161 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2399(3) 0.7092(2) 0.40308(17) 0.0227(8) Uani 1 1 d . . . . .
H11 H 0.273753 0.663768 0.418674 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2190(3) 0.72389(18) 0.33908(16) 0.0164(7) Uani 1 1 d . . . . .
C13 C 0.4166(3) 0.78763(18) 0.27589(16) 0.0180(7) Uani 1 1 d . . . . .
H13 H 0.353648 0.816498 0.274915 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5175(3) 0.81590(18) 0.27775(16) 0.0176(7) Uani 1 1 d . . . . .
H14 H 0.538061 0.866540 0.278296 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5831(3) 0.75394(17) 0.27864(15) 0.0146(7) Uani 1 1 d . . . . .
C16 C 0.6965(3) 0.74326(17) 0.28073(15) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.7704(3) 0.80059(19) 0.28216(17) 0.0201(7) Uani 1 1 d . . . . .
H17 H 0.747093 0.850674 0.281157 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8773(3) 0.78435(19) 0.28505(18) 0.0241(8) Uani 1 1 d . . . . .
H18 H 0.928752 0.822806 0.285849 0.029 Uiso 1 1 calc R U . . .
C19 C 0.9085(3) 0.71062(19) 0.28677(18) 0.0233(8) Uani 1 1 d . . . . .
H19 H 0.982168 0.697871 0.289491 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8319(3) 0.65601(18) 0.28450(16) 0.0179(7) Uani 1 1 d . . . . .
H20 H 0.854593 0.605763 0.285731 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4162(3) 0.54303(18) 0.14853(16) 0.0187(7) Uani 1 1 d . . . . .
H21 H 0.368505 0.536970 0.108372 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3948(3) 0.51426(17) 0.20040(16) 0.0174(7) Uani 1 1 d . . . . .
H22 H 0.331347 0.484860 0.196479 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4361(3) 0.49404(18) 0.30923(16) 0.0180(7) Uani 1 1 d . . . . .
H23 H 0.372970 0.463861 0.302811 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4971(3) 0.50378(19) 0.36752(17) 0.0203(7) Uani 1 1 d . . . . .
H24 H 0.474856 0.486162 0.402750 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1465(3) 0.4591(2) 0.35241(17) 0.0239(8) Uani 1 1 d . . . . .
F1 F 0.1694(2) 0.38705(13) 0.35062(12) 0.0386(6) Uani 1 1 d . . . . .
O1 O 0.0755(2) 0.57287(13) 0.28496(13) 0.0243(6) Uani 1 1 d . . . . .
S1 S 0.07560(7) 0.49380(4) 0.27541(4) 0.01711(17) Uani 1 1 d . . . . .
F2 F 0.08714(18) 0.46793(14) 0.39366(11) 0.0358(6) Uani 1 1 d . . . . .
O2 O 0.1439(2) 0.46970(14) 0.23629(12) 0.0251(6) Uani 1 1 d . . . . .
F3 F 0.24018(17) 0.49545(13) 0.37410(10) 0.0320(5) Uani 1 1 d . . . . .
O3 O -0.0304(2) 0.45941(13) 0.26389(12) 0.0246(6) Uani 1 1 d . . . . .
C26_3 C 0.5153(2) 0.67038(16) 0.10336(13) 0.0203(7) Uani 1 1 d D . . . .
C27_3 C 0.4182(3) 0.71459(18) 0.11436(16) 0.0270(9) Uani 1 1 d D . . . .
H2A_3 H 0.436335 0.733944 0.156980 0.040 Uiso 1 1 calc R U . . .
H2B_3 H 0.401770 0.755893 0.084827 0.040 Uiso 1 1 calc R U . . .
H2C_3 H 0.354544 0.682087 0.108274 0.040 Uiso 1 1 calc R U . . .
C28_3 C 0.4871(3) 0.63998(19) 0.03659(15) 0.0280(9) Uani 1 1 d D . . . .
H3A_3 H 0.424197 0.606853 0.030662 0.042 Uiso 1 1 calc R U . . .
H3B_3 H 0.469699 0.681199 0.007033 0.042 Uiso 1 1 calc R U . . .
H3C_3 H 0.549490 0.612471 0.029485 0.042 Uiso 1 1 calc R U . . .
C29_3 C 0.6141(3) 0.72242(19) 0.11296(17) 0.0314(9) Uani 1 1 d D . . . .
H4A_3 H 0.631840 0.741707 0.155603 0.047 Uiso 1 1 calc R U . . .
H4B_3 H 0.676574 0.694999 0.105927 0.047 Uiso 1 1 calc R U . . .
H4C_3 H 0.596783 0.763727 0.083475 0.047 Uiso 1 1 calc R U . . .
C26_4 C 0.6442(2) 0.52463(16) 0.14842(10) 0.0192(7) Uani 1 1 d D . . . .
C27_4 C 0.6678(3) 0.48514(16) 0.21183(13) 0.0183(7) Uani 1 1 d D . . . .
H2A_4 H 0.600893 0.462189 0.217357 0.027 Uiso 1 1 calc R U . . .
H2B_4 H 0.723137 0.446832 0.213372 0.027 Uiso 1 1 calc R U . . .
H2C_4 H 0.694484 0.521226 0.245146 0.027 Uiso 1 1 calc R U . . .
C28_4 C 0.7486(3) 0.56073(19) 0.13941(14) 0.0260(8) Uani 1 1 d D . . . .
H3A_4 H 0.775013 0.597251 0.172413 0.039 Uiso 1 1 calc R U . . .
H3B_4 H 0.804274 0.522580 0.141261 0.039 Uiso 1 1 calc R U . . .
H3C_4 H 0.733296 0.585405 0.098803 0.039 Uiso 1 1 calc R U . . .
C29_4 C 0.6022(3) 0.46723(18) 0.09681(15) 0.0279(9) Uani 1 1 d D . . . .
H4A_4 H 0.535550 0.444357 0.102773 0.042 Uiso 1 1 calc R U . . .
H4B_4 H 0.586710 0.491789 0.056145 0.042 Uiso 1 1 calc R U . . .
H4C_4 H 0.657688 0.428964 0.098604 0.042 Uiso 1 1 calc R U . . .
C30_5 C 0.7277(3) 0.4754(2) 0.40206(17) 0.0234(6) Uani 0.5 1 d . U P A 5
C31_5 C 0.7070(9) 0.4156(6) 0.3548(6) 0.0353(17) Uani 0.5 1 d . U P A 5
H2A_5 H 0.709408 0.436071 0.314293 0.053 Uiso 0.5 1 calc R U P A 5
H2B_5 H 0.762698 0.377102 0.366961 0.053 Uiso 0.5 1 calc R U P A 5
H2C_5 H 0.635018 0.394023 0.351967 0.053 Uiso 0.5 1 calc R U P A 5
C32_5 C 0.8432(10) 0.5057(6) 0.4085(5) 0.0373(17) Uani 0.5 1 d . U P A 5
H3A_5 H 0.857821 0.545318 0.439621 0.056 Uiso 0.5 1 calc R U P A 5
H3B_5 H 0.896204 0.465712 0.421547 0.056 Uiso 0.5 1 calc R U P A 5
H3C_5 H 0.849110 0.525360 0.368264 0.056 Uiso 0.5 1 calc R U P A 5
C33_5 C 0.7219(10) 0.4370(7) 0.4625(7) 0.0259(16) Uani 0.5 1 d . U P A 5
H4A_5 H 0.734949 0.473400 0.496336 0.039 Uiso 0.5 1 calc R U P A 5
H4B_5 H 0.649635 0.415010 0.457448 0.039 Uiso 0.5 1 calc R U P A 5
H4C_5 H 0.777315 0.398089 0.472442 0.039 Uiso 0.5 1 calc R U P A 5
C30_15 C 0.7277(3) 0.4754(2) 0.40206(17) 0.0234(6) Uani 0.5 1 d . U P A 15
C31_15 C 0.6777(7) 0.4042(5) 0.3586(5) 0.0196(14) Uani 0.5 1 d . U P A 15
H2A_15 H 0.607924 0.390037 0.366636 0.029 Uiso 0.5 1 calc R U P A 15
H2B_15 H 0.666613 0.417445 0.314627 0.029 Uiso 0.5 1 calc R U P A 15
H2C_15 H 0.728567 0.362538 0.368532 0.029 Uiso 0.5 1 calc R U P A 15
C32_15 C 0.8342(8) 0.4945(5) 0.3878(4) 0.0195(14) Uani 0.5 1 d . U P A 15
H3A_15 H 0.820915 0.511131 0.344487 0.029 Uiso 0.5 1 calc R U P A 15
H3B_15 H 0.869919 0.534159 0.415641 0.029 Uiso 0.5 1 calc R U P A 15
H3C_15 H 0.881200 0.450634 0.393907 0.029 Uiso 0.5 1 calc R U P A 15
C33_15 C 0.7422(10) 0.4490(7) 0.4688(6) 0.0224(16) Uani 0.5 1 d . U P A 15
H4A_15 H 0.670891 0.437188 0.475910 0.034 Uiso 0.5 1 calc R U P A 15
H4B_15 H 0.788101 0.404591 0.475834 0.034 Uiso 0.5 1 calc R U P A 15
H4C_15 H 0.776820 0.488116 0.497568 0.034 Uiso 0.5 1 calc R U P A 15
C34_6 C 0.6328(3) 0.6194(2) 0.44174(17) 0.0239(6) Uani 0.5 1 d . U P A 6
C35_6 C 0.7373(9) 0.6570(6) 0.4567(5) 0.0354(13) Uani 0.5 1 d . U P A 6
H2A_6 H 0.749601 0.679846 0.418985 0.053 Uiso 0.5 1 calc R U P A 6
H2B_6 H 0.737564 0.695337 0.487969 0.053 Uiso 0.5 1 calc R U P A 6
H2C_6 H 0.795225 0.621051 0.473212 0.053 Uiso 0.5 1 calc R U P A 6
C36_6 C 0.6254(8) 0.5882(5) 0.5016(4) 0.0300(12) Uani 0.5 1 d . U P A 6
H3A_6 H 0.556485 0.561389 0.496066 0.045 Uiso 0.5 1 calc R U P A 6
H3B_6 H 0.686178 0.554049 0.516978 0.045 Uiso 0.5 1 calc R U P A 6
H3C_6 H 0.628517 0.628335 0.531736 0.045 Uiso 0.5 1 calc R U P A 6
C37_6 C 0.5357(8) 0.6724(5) 0.4219(5) 0.0293(13) Uani 0.5 1 d . U P A 6
H4A_6 H 0.467842 0.643838 0.412427 0.044 Uiso 0.5 1 calc R U P A 6
H4B_6 H 0.535727 0.707243 0.455708 0.044 Uiso 0.5 1 calc R U P A 6
H4C_6 H 0.541482 0.699847 0.384724 0.044 Uiso 0.5 1 calc R U P A 6
C34_16 C 0.6328(3) 0.6194(2) 0.44174(17) 0.0239(6) Uani 0.5 1 d . U P A 16
C35_16 C 0.7557(8) 0.6403(5) 0.4713(4) 0.0251(12) Uani 0.5 1 d . U P A 16
H2A_16 H 0.797148 0.595284 0.486280 0.038 Uiso 0.5 1 calc R U P A 16
H2B_16 H 0.786103 0.664172 0.439715 0.038 Uiso 0.5 1 calc R U P A 16
H2C_16 H 0.760074 0.674423 0.506172 0.038 Uiso 0.5 1 calc R U P A 16
C36_16 C 0.5814(7) 0.5838(5) 0.4940(4) 0.0205(11) Uani 0.5 1 d . U P A 16
H3A_16 H 0.621083 0.538436 0.510060 0.031 Uiso 0.5 1 calc R U P A 16
H3B_16 H 0.587022 0.619228 0.528113 0.031 Uiso 0.5 1 calc R U P A 16
H3C_16 H 0.504724 0.571862 0.475859 0.031 Uiso 0.5 1 calc R U P A 16
C37_16 C 0.5694(7) 0.6883(4) 0.4188(4) 0.0193(11) Uani 0.5 1 d . U P A 16
H4A_16 H 0.493171 0.675378 0.400466 0.029 Uiso 0.5 1 calc R U P A 16
H4B_16 H 0.573865 0.722430 0.453706 0.029 Uiso 0.5 1 calc R U P A 16
H4C_16 H 0.599894 0.712178 0.387249 0.029 Uiso 0.5 1 calc R U P A 16
O1_7 O 0.7200(4) 0.5560(3) -0.0248(2) 0.0240(8) Uani 0.5 1 d . U P B 7
C38_7 C 0.7187(7) 0.6267(4) -0.0555(4) 0.0299(10) Uani 0.5 1 d . U P B 7
H1A_7 H 0.677031 0.663390 -0.037654 0.036 Uiso 0.5 1 calc R U P B 7
H1B_7 H 0.684179 0.621814 -0.100566 0.036 Uiso 0.5 1 calc R U P B 7
C39_7 C 0.8362(9) 0.6515(5) -0.0454(5) 0.0378(10) Uani 0.5 1 d . U P B 7
H2A_7 H 0.864621 0.674705 -0.004062 0.045 Uiso 0.5 1 calc R U P B 7
H2B_7 H 0.846416 0.685519 -0.078476 0.045 Uiso 0.5 1 calc R U P B 7
C40_7 C 0.8867(10) 0.5735(6) -0.0499(5) 0.0403(9) Uani 0.5 1 d . U P B 7
H3A_7 H 0.880287 0.559442 -0.093761 0.048 Uiso 0.5 1 calc R U P B 7
H3B_7 H 0.964321 0.572235 -0.026905 0.048 Uiso 0.5 1 calc R U P B 7
C41_7 C 0.8200(11) 0.5235(7) -0.0203(5) 0.0383(9) Uani 0.5 1 d . U P B 7
H4A_7 H 0.810401 0.474939 -0.041680 0.046 Uiso 0.5 1 calc R U P B 7
H4B_7 H 0.857502 0.515377 0.023961 0.046 Uiso 0.5 1 calc R U P B 7
O1_17 O 0.8528(6) 0.4957(4) -0.0471(3) 0.0493(10) Uani 0.5 1 d . U P C 17
C38_17 C 0.8261(12) 0.5262(7) -0.0028(5) 0.0409(9) Uani 0.5 1 d . U P C 17
H1A_17 H 0.890297 0.527865 0.033356 0.049 Uiso 0.5 1 calc R U P C 17
H1B_17 H 0.769796 0.495697 0.009160 0.049 Uiso 0.5 1 calc R U P C 17
C39_17 C 0.7820(8) 0.6054(5) -0.0169(4) 0.0397(9) Uani 0.5 1 d . U P C 17
H2A_17 H 0.702116 0.605014 -0.033933 0.048 Uiso 0.5 1 calc R U P C 17
H2B_17 H 0.800027 0.636440 0.021058 0.048 Uiso 0.5 1 calc R U P C 17
C40_17 C 0.8364(9) 0.6324(6) -0.0627(5) 0.0404(10) Uani 0.5 1 d . U P C 17
H3A_17 H 0.889396 0.672254 -0.046203 0.048 Uiso 0.5 1 calc R U P C 17
H3B_17 H 0.784675 0.649113 -0.101522 0.048 Uiso 0.5 1 calc R U P C 17
C41_17 C 0.8902(10) 0.5611(6) -0.0708(5) 0.0429(10) Uani 0.5 1 d . U P C 17
H4A_17 H 0.882787 0.553743 -0.115907 0.051 Uiso 0.5 1 calc R U P C 17
H4B_17 H 0.968895 0.566250 -0.050886 0.051 Uiso 0.5 1 calc R U P C 17
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0480
1.00 0.00 -1.00 0.0360
-1.00 -1.00 1.00 0.0620
0.00 -1.00 0.00 0.0420
0.00 1.00 0.00 0.2520
0.00 1.00 -1.00 0.1810
0.00 -1.00 1.00 0.0740
0.00 0.00 -1.00 0.0480
0.00 0.00 1.00 0.0970
-1.00 -1.00 -1.00 0.0420
1.00 1.00 1.00 0.1290
1.00 -1.00 -1.00 0.0350
1.00 -1.00 0.00 0.0230
1.00 0.00 0.00 0.0400
-1.00 0.00 0.00 0.0620
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
C6 C1 C2 119.4(3) . . ?
C6 C1 Bi1 123.5(2) . . ?
C2 C1 Bi1 117.1(2) . . ?
N3 Os1 N1 97.63(10) . . ?
N3 Os1 N2 77.61(10) . . ?
N1 Os1 N2 175.22(10) . . ?
N3 Os1 P2 93.53(8) . . ?
N1 Os1 P2 80.87(8) . . ?
N2 Os1 P2 98.90(8) . . ?
N3 Os1 P1 98.46(8) . . ?
N1 Os1 P1 80.40(8) . . ?
N2 Os1 P1 100.57(8) . . ?
P2 Os1 P1 158.92(3) . . ?
C1 Bi1 C12 88.76(12) . . ?
C1 Bi1 N4 90.78(11) . . ?
C12 Bi1 N4 89.20(11) . . ?
C1 Bi1 O1 84.56(10) . . ?
C12 Bi1 O1 83.50(10) . . ?
N4 Bi1 O1 171.41(8) . . ?
C24 P1 C34_16 105.35(17) . . ?
C24 P1 C34_6 105.35(17) . . ?
C24 P1 C30_5 102.21(17) . . ?
C24 P1 C30_15 102.21(17) . . ?
C24 P1 Os1 99.51(12) . . ?
C34_16 P1 Os1 121.57(12) . . ?
C34_6 P1 Os1 121.57(12) . . ?
C30_5 P1 Os1 116.83(12) . . ?
C30_15 P1 Os1 116.83(12) . . ?
C7 N5 C6 130.4(3) . . ?
C7 N5 H1 114.8 . . ?
C6 N5 H1 114.8 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C13 N4 N3 107.4(3) . . ?
C13 N4 Bi1 122.7(2) . . ?
N3 N4 Bi1 129.70(19) . . ?
C21 P2 C26_3 106.03(14) . . ?
C21 P2 C26_4 105.42(14) . . ?
C26_3 P2 C26_4 113.32(13) . . ?
C21 P2 Os1 101.51(12) . . ?
C26_3 P2 Os1 131.31(10) . . ?
C26_4 P2 Os1 96.51(8) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C15 N3 N4 108.2(3) . . ?
C15 N3 Os1 116.7(2) . . ?
N4 N3 Os1 134.8(2) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C20 N2 C16 117.0(3) . . ?
C20 N2 Os1 127.7(2) . . ?
C16 N2 Os1 115.2(2) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C23 N1 C22 119.2(3) . . ?
C23 N1 Os1 120.7(2) . . ?
C22 N1 Os1 120.1(2) . . ?
C1 C6 N5 125.2(3) . . ?
C1 C6 C5 118.9(3) . . ?
N5 C6 C5 115.9(3) . . ?
N5 C7 C12 124.7(3) . . ?
N5 C7 C8 116.3(3) . . ?
C12 C7 C8 119.0(3) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 118.8(3) . . ?
C7 C12 Bi1 123.5(2) . . ?
C11 C12 Bi1 117.7(2) . . ?
N4 C13 C14 110.3(3) . . ?
N4 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C13 C14 C15 104.6(3) . . ?
C13 C14 H14 127.7 . . ?
C15 C14 H14 127.7 . . ?
N3 C15 C14 109.4(3) . . ?
N3 C15 C16 116.4(3) . . ?
C14 C15 C16 134.2(3) . . ?
N2 C16 C17 122.1(3) . . ?
N2 C16 C15 113.6(3) . . ?
C17 C16 C15 124.3(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N2 C20 C19 123.1(3) . . ?
N2 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 P2 114.9(3) . . ?
C22 C21 H21 122.6 . . ?
P2 C21 H21 122.6 . . ?
C21 C22 N1 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
N1 C22 H22 118.9 . . ?
C24 C23 N1 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
N1 C23 H23 118.8 . . ?
C23 C24 P1 116.0(3) . . ?
C23 C24 H24 122.0 . . ?
P1 C24 H24 122.0 . . ?
F2 C25 F1 107.6(3) . . ?
F2 C25 F3 107.4(3) . . ?
F1 C25 F3 108.0(3) . . ?
F2 C25 S1 111.7(3) . . ?
F1 C25 S1 111.4(3) . . ?
F3 C25 S1 110.6(3) . . ?
S1 O1 Bi1 112.91(13) . . ?
O2 S1 O1 114.23(16) . . ?
O2 S1 O3 115.99(16) . . ?
O1 S1 O3 114.56(15) . . ?
O2 S1 C25 103.27(17) . . ?
O1 S1 C25 102.71(17) . . ?
O3 S1 C25 103.68(16) . . ?
C28_3 C26_3 C29_3 109.72(17) . . ?
C28_3 C26_3 C27_3 109.59(17) . . ?
C29_3 C26_3 C27_3 108.6(2) . . ?
C28_3 C26_3 P2 110.8(2) . . ?
C29_3 C26_3 P2 111.4(2) . . ?
C27_3 C26_3 P2 106.6(2) . . ?
C26_3 C27_3 H2A_3 109.5 . . ?
C26_3 C27_3 H2B_3 109.5 . . ?
H2A_3 C27_3 H2B_3 109.5 . . ?
C26_3 C27_3 H2C_3 109.5 . . ?
H2A_3 C27_3 H2C_3 109.5 . . ?
H2B_3 C27_3 H2C_3 109.5 . . ?
C26_3 C28_3 H3A_3 109.5 . . ?
C26_3 C28_3 H3B_3 109.5 . . ?
H3A_3 C28_3 H3B_3 109.5 . . ?
C26_3 C28_3 H3C_3 109.5 . . ?
H3A_3 C28_3 H3C_3 109.5 . . ?
H3B_3 C28_3 H3C_3 109.5 . . ?
C26_3 C29_3 H4A_3 109.5 . . ?
C26_3 C29_3 H4B_3 109.5 . . ?
H4A_3 C29_3 H4B_3 109.5 . . ?
C26_3 C29_3 H4C_3 109.5 . . ?
H4A_3 C29_3 H4C_3 109.5 . . ?
H4B_3 C29_3 H4C_3 109.5 . . ?
C28_4 C26_4 C29_4 109.80(18) . . ?
C28_4 C26_4 C27_4 109.79(18) . . ?
C29_4 C26_4 C27_4 108.7(2) . . ?
C28_4 C26_4 P2 113.5(2) . . ?
C29_4 C26_4 P2 115.6(2) . . ?
C27_4 C26_4 P2 98.72(18) . . ?
C26_4 C27_4 H2A_4 109.5 . . ?
C26_4 C27_4 H2B_4 109.5 . . ?
H2A_4 C27_4 H2B_4 109.5 . . ?
C26_4 C27_4 H2C_4 109.5 . . ?
H2A_4 C27_4 H2C_4 109.5 . . ?
H2B_4 C27_4 H2C_4 109.5 . . ?
C26_4 C28_4 H3A_4 109.5 . . ?
C26_4 C28_4 H3B_4 109.5 . . ?
H3A_4 C28_4 H3B_4 109.5 . . ?
C26_4 C28_4 H3C_4 109.5 . . ?
H3A_4 C28_4 H3C_4 109.5 . . ?
H3B_4 C28_4 H3C_4 109.5 . . ?
C26_4 C29_4 H4A_4 109.5 . . ?
C26_4 C29_4 H4B_4 109.5 . . ?
H4A_4 C29_4 H4B_4 109.5 . . ?
C26_4 C29_4 H4C_4 109.5 . . ?
H4A_4 C29_4 H4C_4 109.5 . . ?
H4B_4 C29_4 H4C_4 109.5 . . ?
C31_5 C30_5 C33_5 104.6(7) . . ?
C31_5 C30_5 C32_5 108.8(7) . . ?
C33_5 C30_5 C32_5 109.6(6) . . ?
C31_5 C30_5 P1 108.5(5) . . ?
C33_5 C30_5 P1 115.0(6) . . ?
C32_5 C30_5 P1 110.1(5) . . ?
C30_5 C31_5 H2A_5 109.5 . . ?
C30_5 C31_5 H2B_5 109.5 . . ?
H2A_5 C31_5 H2B_5 109.5 . . ?
C30_5 C31_5 H2C_5 109.5 . . ?
H2A_5 C31_5 H2C_5 109.5 . . ?
H2B_5 C31_5 H2C_5 109.5 . . ?
C30_5 C32_5 H3A_5 109.5 . . ?
C30_5 C32_5 H3B_5 109.5 . . ?
H3A_5 C32_5 H3B_5 109.5 . . ?
C30_5 C32_5 H3C_5 109.5 . . ?
H3A_5 C32_5 H3C_5 109.5 . . ?
H3B_5 C32_5 H3C_5 109.5 . . ?
C30_5 C33_5 H4A_5 109.5 . . ?
C30_5 C33_5 H4B_5 109.5 . . ?
H4A_5 C33_5 H4B_5 109.5 . . ?
C30_5 C33_5 H4C_5 109.5 . . ?
H4A_5 C33_5 H4C_5 109.5 . . ?
H4B_5 C33_5 H4C_5 109.5 . . ?
C32_15 C30_15 C33_15 112.4(6) . . ?
C32_15 C30_15 C31_15 107.1(5) . . ?
C33_15 C30_15 C31_15 105.2(6) . . ?
C32_15 C30_15 P1 111.0(4) . . ?
C33_15 C30_15 P1 116.1(6) . . ?
C31_15 C30_15 P1 104.2(4) . . ?
C30_15 C31_15 H2A_15 109.5 . . ?
C30_15 C31_15 H2B_15 109.5 . . ?
H2A_15 C31_15 H2B_15 109.5 . . ?
C30_15 C31_15 H2C_15 109.5 . . ?
H2A_15 C31_15 H2C_15 109.5 . . ?
H2B_15 C31_15 H2C_15 109.5 . . ?
C30_15 C32_15 H3A_15 109.5 . . ?
C30_15 C32_15 H3B_15 109.5 . . ?
H3A_15 C32_15 H3B_15 109.5 . . ?
C30_15 C32_15 H3C_15 109.5 . . ?
H3A_15 C32_15 H3C_15 109.5 . . ?
H3B_15 C32_15 H3C_15 109.5 . . ?
C30_15 C33_15 H4A_15 109.5 . . ?
C30_15 C33_15 H4B_15 109.5 . . ?
H4A_15 C33_15 H4B_15 109.5 . . ?
C30_15 C33_15 H4C_15 109.5 . . ?
H4A_15 C33_15 H4C_15 109.5 . . ?
H4B_15 C33_15 H4C_15 109.5 . . ?
C35_6 C34_6 C36_6 103.5(6) . . ?
C35_6 C34_6 C37_6 113.3(6) . . ?
C36_6 C34_6 C37_6 105.7(6) . . ?
C35_6 C34_6 P1 110.8(5) . . ?
C36_6 C34_6 P1 117.1(4) . . ?
C37_6 C34_6 P1 106.5(4) . . ?
C34_6 C35_6 H2A_6 109.5 . . ?
C34_6 C35_6 H2B_6 109.5 . . ?
H2A_6 C35_6 H2B_6 109.5 . . ?
C34_6 C35_6 H2C_6 109.5 . . ?
H2A_6 C35_6 H2C_6 109.5 . . ?
H2B_6 C35_6 H2C_6 109.5 . . ?
C34_6 C36_6 H3A_6 109.5 . . ?
C34_6 C36_6 H3B_6 109.5 . . ?
H3A_6 C36_6 H3B_6 109.5 . . ?
C34_6 C36_6 H3C_6 109.5 . . ?
H3A_6 C36_6 H3C_6 109.5 . . ?
H3B_6 C36_6 H3C_6 109.5 . . ?
C34_6 C37_6 H4A_6 109.5 . . ?
C34_6 C37_6 H4B_6 109.5 . . ?
H4A_6 C37_6 H4B_6 109.5 . . ?
C34_6 C37_6 H4C_6 109.5 . . ?
H4A_6 C37_6 H4C_6 109.5 . . ?
H4B_6 C37_6 H4C_6 109.5 . . ?
C37_16 C34_16 C35_16 109.4(5) . . ?
C37_16 C34_16 C36_16 107.3(5) . . ?
C35_16 C34_16 C36_16 109.5(5) . . ?
C37_16 C34_16 P1 110.0(4) . . ?
C35_16 C34_16 P1 110.0(4) . . ?
C36_16 C34_16 P1 110.5(4) . . ?
C34_16 C35_16 H2A_16 109.5 . . ?
C34_16 C35_16 H2B_16 109.5 . . ?
H2A_16 C35_16 H2B_16 109.5 . . ?
C34_16 C35_16 H2C_16 109.5 . . ?
H2A_16 C35_16 H2C_16 109.5 . . ?
H2B_16 C35_16 H2C_16 109.5 . . ?
C34_16 C36_16 H3A_16 109.5 . . ?
C34_16 C36_16 H3B_16 109.5 . . ?
H3A_16 C36_16 H3B_16 109.5 . . ?
C34_16 C36_16 H3C_16 109.5 . . ?
H3A_16 C36_16 H3C_16 109.5 . . ?
H3B_16 C36_16 H3C_16 109.5 . . ?
C34_16 C37_16 H4A_16 109.5 . . ?
C34_16 C37_16 H4B_16 109.5 . . ?
H4A_16 C37_16 H4B_16 109.5 . . ?
C34_16 C37_16 H4C_16 109.5 . . ?
H4A_16 C37_16 H4C_16 109.5 . . ?
H4B_16 C37_16 H4C_16 109.5 . . ?
C41_7 O1_7 C38_7 108.1(7) . . ?
O1_7 C38_7 C39_7 107.2(7) . . ?
O1_7 C38_7 H1A_7 110.3 . . ?
C39_7 C38_7 H1A_7 110.3 . . ?
O1_7 C38_7 H1B_7 110.3 . . ?
C39_7 C38_7 H1B_7 110.3 . . ?
H1A_7 C38_7 H1B_7 108.5 . . ?
C38_7 C39_7 C40_7 97.4(8) . . ?
C38_7 C39_7 H2A_7 112.3 . . ?
C40_7 C39_7 H2A_7 112.3 . . ?
C38_7 C39_7 H2B_7 112.3 . . ?
C40_7 C39_7 H2B_7 112.3 . . ?
H2A_7 C39_7 H2B_7 109.9 . . ?
C41_7 C40_7 C39_7 103.3(9) . . ?
C41_7 C40_7 H3A_7 111.1 . . ?
C39_7 C40_7 H3A_7 111.1 . . ?
C41_7 C40_7 H3B_7 111.1 . . ?
C39_7 C40_7 H3B_7 111.1 . . ?
H3A_7 C40_7 H3B_7 109.1 . . ?
O1_7 C41_7 C40_7 108.9(10) . . ?
O1_7 C41_7 H4A_7 109.9 . . ?
C40_7 C41_7 H4A_7 109.9 . . ?
O1_7 C41_7 H4B_7 109.9 . . ?
C40_7 C41_7 H4B_7 109.9 . . ?
H4A_7 C41_7 H4B_7 108.3 . . ?
C38_17 O1_17 C41_17 96.1(9) . . ?
O1_17 C38_17 C39_17 114.0(9) . . ?
O1_17 C38_17 C41_17 45.3(6) . . ?
C39_17 C38_17 C41_17 75.4(7) . . ?
O1_17 C38_17 H1A_17 108.8 . . ?
C39_17 C38_17 H1A_17 108.8 . . ?
C41_17 C38_17 H1A_17 101.3 . . ?
O1_17 C38_17 H1B_17 108.8 . . ?
C39_17 C38_17 H1B_17 108.8 . . ?
C41_17 C38_17 H1B_17 147.1 . . ?
H1A_17 C38_17 H1B_17 107.6 . . ?
C40_17 C39_17 C38_17 104.1(9) . . ?
C40_17 C39_17 H2A_17 110.9 . . ?
C38_17 C39_17 H2A_17 110.9 . . ?
C40_17 C39_17 H2B_17 110.9 . . ?
C38_17 C39_17 H2B_17 110.9 . . ?
H2A_17 C39_17 H2B_17 109.0 . . ?
C39_17 C40_17 C41_17 96.1(8) . . ?
C39_17 C40_17 H3A_17 112.5 . . ?
C41_17 C40_17 H3A_17 112.5 . . ?
C39_17 C40_17 H3B_17 112.5 . . ?
C41_17 C40_17 H3B_17 112.5 . . ?
H3A_17 C40_17 H3B_17 110.1 . . ?
O1_17 C41_17 C40_17 117.9(9) . . ?
O1_17 C41_17 C38_17 38.6(6) . . ?
C40_17 C41_17 C38_17 84.0(8) . . ?
O1_17 C41_17 H4A_17 107.8 . . ?
C40_17 C41_17 H4A_17 107.8 . . ?
C38_17 C41_17 H4A_17 140.5 . . ?
O1_17 C41_17 H4B_17 107.8 . . ?
C40_17 C41_17 H4B_17 107.8 . . ?
C38_17 C41_17 H4B_17 104.4 . . ?
H4A_17 C41_17 H4B_17 107.2 . . ?
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 C6 1.392(5) . ?
C1 C2 1.396(5) . ?
C1 Bi1 2.207(3) . ?
Os1 N3 2.031(3) . ?
Os1 N1 2.084(3) . ?
Os1 N2 2.100(3) . ?
Os1 P2 2.3319(9) . ?
Os1 P1 2.4002(8) . ?
Bi1 C12 2.214(3) . ?
Bi1 N4 2.352(3) . ?
Bi1 O1 2.753(2) . ?
P1 C24 1.792(4) . ?
P1 C34_16 1.898(4) . ?
P1 C34_6 1.898(4) . ?
P1 C30_5 1.908(4) . ?
P1 C30_15 1.908(4) . ?
N5 C7 1.398(4) . ?
N5 C6 1.403(4) . ?
N5 H1 0.8800 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
N4 C13 1.356(4) . ?
N4 N3 1.357(4) . ?
P2 C21 1.785(4) . ?
P2 C26_3 1.866(3) . ?
P2 C26_4 1.877(3) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
N3 C15 1.350(4) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
N2 C20 1.350(4) . ?
N2 C16 1.367(4) . ?
C5 C6 1.406(5) . ?
C5 H5 0.9500 . ?
N1 C23 1.372(4) . ?
N1 C22 1.373(4) . ?
C7 C12 1.401(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.351(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.343(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 F2 1.332(4) . ?
C25 F1 1.335(4) . ?
C25 F3 1.338(4) . ?
C25 S1 1.831(4) . ?
O1 S1 1.443(2) . ?
S1 O2 1.439(3) . ?
S1 O3 1.446(3) . ?
C26_3 C28_3 1.536(4) . ?
C26_3 C29_3 1.538(3) . ?
C26_3 C27_3 1.539(3) . ?
C27_3 H2A_3 0.9800 . ?
C27_3 H2B_3 0.9800 . ?
C27_3 H2C_3 0.9800 . ?
C28_3 H3A_3 0.9800 . ?
C28_3 H3B_3 0.9800 . ?
C28_3 H3C_3 0.9800 . ?
C29_3 H4A_3 0.9800 . ?
C29_3 H4B_3 0.9800 . ?
C29_3 H4C_3 0.9800 . ?
C26_4 C28_4 1.535(4) . ?
C26_4 C29_4 1.538(3) . ?
C26_4 C27_4 1.538(3) . ?
C27_4 H2A_4 0.9800 . ?
C27_4 H2B_4 0.9800 . ?
C27_4 H2C_4 0.9800 . ?
C28_4 H3A_4 0.9800 . ?
C28_4 H3B_4 0.9800 . ?
C28_4 H3C_4 0.9800 . ?
C29_4 H4A_4 0.9800 . ?
C29_4 H4B_4 0.9800 . ?
C29_4 H4C_4 0.9800 . ?
C30_5 C31_5 1.481(12) . ?
C30_5 C33_5 1.527(15) . ?
C30_5 C32_5 1.537(12) . ?
C31_5 H2A_5 0.9800 . ?
C31_5 H2B_5 0.9800 . ?
C31_5 H2C_5 0.9800 . ?
C32_5 H3A_5 0.9800 . ?
C32_5 H3B_5 0.9800 . ?
C32_5 H3C_5 0.9800 . ?
C33_5 H4A_5 0.9800 . ?
C33_5 H4B_5 0.9800 . ?
C33_5 H4C_5 0.9800 . ?
C30_15 C32_15 1.503(11) . ?
C30_15 C33_15 1.522(15) . ?
C30_15 C31_15 1.636(10) . ?
C31_15 H2A_15 0.9800 . ?
C31_15 H2B_15 0.9800 . ?
C31_15 H2C_15 0.9800 . ?
C32_15 H3A_15 0.9800 . ?
C32_15 H3B_15 0.9800 . ?
C32_15 H3C_15 0.9800 . ?
C33_15 H4A_15 0.9800 . ?
C33_15 H4B_15 0.9800 . ?
C33_15 H4C_15 0.9800 . ?
C34_6 C35_6 1.453(12) . ?
C34_6 C36_6 1.467(10) . ?
C34_6 C37_6 1.536(10) . ?
C35_6 H2A_6 0.9800 . ?
C35_6 H2B_6 0.9800 . ?
C35_6 H2C_6 0.9800 . ?
C36_6 H3A_6 0.9800 . ?
C36_6 H3B_6 0.9800 . ?
C36_6 H3C_6 0.9800 . ?
C37_6 H4A_6 0.9800 . ?
C37_6 H4B_6 0.9800 . ?
C37_6 H4C_6 0.9800 . ?
C34_16 C37_16 1.500(9) . ?
C34_16 C35_16 1.579(10) . ?
C34_16 C36_16 1.600(9) . ?
C35_16 H2A_16 0.9800 . ?
C35_16 H2B_16 0.9800 . ?
C35_16 H2C_16 0.9800 . ?
C36_16 H3A_16 0.9800 . ?
C36_16 H3B_16 0.9800 . ?
C36_16 H3C_16 0.9800 . ?
C37_16 H4A_16 0.9800 . ?
C37_16 H4B_16 0.9800 . ?
C37_16 H4C_16 0.9800 . ?
O1_7 C41_7 1.379(15) . ?
O1_7 C38_7 1.445(9) . ?
C38_7 C39_7 1.519(13) . ?
C38_7 H1A_7 0.9900 . ?
C38_7 H1B_7 0.9900 . ?
C39_7 C40_7 1.561(14) . ?
C39_7 H2A_7 0.9900 . ?
C39_7 H2B_7 0.9900 . ?
C40_7 C41_7 1.495(17) . ?
C40_7 H3A_7 0.9900 . ?
C40_7 H3B_7 0.9900 . ?
C41_7 H4A_7 0.9900 . ?
C41_7 H4B_7 0.9900 . ?
O1_17 C38_17 1.247(14) . ?
O1_17 C41_17 1.422(13) . ?
C38_17 C39_17 1.538(16) . ?
C38_17 C41_17 1.988(17) . ?
C38_17 H1A_17 0.9900 . ?
C38_17 H1B_17 0.9900 . ?
C39_17 C40_17 1.449(14) . ?
C39_17 H2A_17 0.9900 . ?
C39_17 H2B_17 0.9900 . ?
C40_17 C41_17 1.490(14) . ?
C40_17 H3A_17 0.9900 . ?
C40_17 H3B_17 0.9900 . ?
C41_17 H4A_17 0.9900 . ?
C41_17 H4B_17 0.9900 . ?
