#------------------------------------------------------------------------------
#$Date: 2023-05-11 01:47:38 +0300 (Thu, 11 May 2023) $
#$Revision: 283665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569094.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_1569094
_journal_paper_doi               10.1039/D3DT00929G
_chemical_formula_moiety         'C56 H40 N10 O2 Os2 S2, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C59 H46 F12 N10 O3 Os2 P2 S2'
_chemical_formula_weight         1677.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                115.641(2)
_cell_angle_beta                 92.209(2)
_cell_angle_gamma                110.913(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5131(2)
_cell_length_b                   16.6520(3)
_cell_length_c                   18.5981(3)
_cell_measurement_reflns_used    51281
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      31.6290
_cell_measurement_theta_min      1.7040
_cell_volume                     3430.48(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.60    1.00  15.81  -9.84 -59.25    --   600
  2  ω    -65.46  -0.06   0.60    1.00    --  -19.34  94.56 145.16  109
  3  ω    -60.89   0.31   0.60    1.00    --  -14.77  94.56 -34.84  102
  4  ω   -100.81  15.59   0.60    1.00    --   -9.84 -59.25 -51.92  194
  5  ω   -100.81  15.59   0.60    1.00    --   -9.84 -59.25 164.08  194
  6  ω    -65.46  -0.06   0.60    1.00    --  -19.34  94.56  73.16  109
  7  ω   -100.81  15.59   0.60    1.00    --   -9.84 -59.25  20.08  194
  8  ω    -65.46  -0.06   0.60    1.00    --  -19.34  94.56   1.16  109
  9  φ   -349.73  10.27   0.60    1.00   6.61  -9.84 -31.50    --   600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0429140000
_diffrn_orient_matrix_UB_12      -0.0388832000
_diffrn_orient_matrix_UB_13      0.0013357000
_diffrn_orient_matrix_UB_21      0.0361258000
_diffrn_orient_matrix_UB_22      -0.0218186000
_diffrn_orient_matrix_UB_23      0.0011151000
_diffrn_orient_matrix_UB_31      0.0136334000
_diffrn_orient_matrix_UB_32      0.0266127000
_diffrn_orient_matrix_UB_33      0.0434263000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            127162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.657
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+49.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10967
_reflns_number_total             12074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00929g2.cif
_cod_data_source_block           '[3](PF6)2'
_cod_original_cell_volume        3430.47(12)
_cod_database_code               1569094
_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_max   0.257
_shelx_estimated_absorpt_t_min   0.211
_reflns_odcompleteness_completeness 79.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.84
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C15(H15), C7(H7), C6(H6), C13(H13), C55(H55), C8(H8), C43(H43),
 C56(H56), C50(H50), C28(H28), C37(H37), C27(H27), C36(H36), C16(H16), C9(H9),
 C49(H49), C45(H45), C44(H44), C23(H23), C47(H47), C46(H46), C34(H34), C19(H19),
  C24(H24), C35(H35), C25(H25), C20(H20), C14(H14), C38(H38), C17(H17),
 C53(H53), C39(H39), C30(H30), C33(H33), C54(H54), C48(H48), C26(H26), C29(H29),
  C18(H18)
2.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59A,H59B,H59C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.433
_oxdiff_exptl_absorpt_empirical_full_min 0.480
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Os2 Os 0.63514(2) 0.79774(2) 0.40590(2) 0.01431(8) Uani 1 1 d . . . . .
Os1 Os 0.61932(2) 0.32850(2) 0.08645(2) 0.01401(8) Uani 1 1 d . . . . .
S2 S 0.52108(14) 0.46142(12) 0.27253(11) 0.0192(4) Uani 1 1 d . . . . .
S1 S 0.74620(14) 0.66654(12) 0.22662(11) 0.0200(4) Uani 1 1 d . . . . .
P2 P 0.80414(16) 1.13125(14) 0.32290(12) 0.0246(4) Uani 1 1 d . . . . .
P1 P 0.82420(16) 1.07595(15) 0.80419(13) 0.0264(4) Uani 1 1 d . . . . .
F12 F 0.8397(4) 1.1247(4) 0.4022(3) 0.0351(11) Uani 1 1 d . . . . .
F11 F 0.7690(4) 1.1376(3) 0.2430(3) 0.0403(12) Uani 1 1 d . . . . .
N7 N 0.5521(4) 0.8071(4) 0.3165(3) 0.0170(12) Uani 1 1 d . . . . .
O2 O 0.4868(4) 0.7478(3) 0.4351(3) 0.0203(10) Uani 1 1 d . . . . .
F10 F 0.7473(5) 1.1999(4) 0.3728(3) 0.0494(14) Uani 1 1 d . . . . .
N10 N 0.7881(5) 0.8518(4) 0.3904(3) 0.0179(12) Uani 1 1 d . . . . .
N2 N 0.6081(4) 0.6513(4) 0.3356(3) 0.0168(12) Uani 1 1 d . . . . .
F3 F 0.9538(4) 1.1266(4) 0.8299(4) 0.0464(13) Uani 1 1 d . . . . .
N1 N 0.6610(4) 0.4766(4) 0.1636(3) 0.0151(11) Uani 1 1 d . . . . .
F6 F 0.8209(4) 1.0011(4) 0.8360(4) 0.0605(17) Uani 1 1 d . . . . .
O1 O 0.6984(4) 0.3663(3) 0.0065(3) 0.0206(10) Uani 1 1 d . . . . .
N4 N 0.5724(5) 0.1852(4) 0.0021(3) 0.0190(12) Uani 1 1 d . . . . .
F9 F 0.9138(4) 1.2248(4) 0.3477(3) 0.0407(12) Uani 1 1 d . . . . .
F5 F 0.8269(5) 1.1493(4) 0.7704(4) 0.0573(16) Uani 1 1 d . . . . .
N3 N 0.4785(5) 0.3006(4) 0.0158(3) 0.0168(12) Uani 1 1 d . . . . .
N6 N 0.7542(4) 0.3444(4) 0.1546(3) 0.0152(11) Uani 1 1 d . . . . .
N5 N 0.5528(4) 0.2807(4) 0.1637(3) 0.0160(12) Uani 1 1 d . . . . .
F4 F 0.8179(5) 1.1512(5) 0.8909(4) 0.0672(19) Uani 1 1 d . . . . .
F7 F 0.6958(5) 1.0356(4) 0.2952(4) 0.067(2) Uani 1 1 d . . . . .
O3 O 0.2202(6) 0.0666(6) 0.0086(5) 0.0574(19) Uani 1 1 d . . . . .
F8 F 0.8639(6) 1.0635(4) 0.2732(4) 0.0666(19) Uani 1 1 d . . . . .
N9 N 0.7247(5) 0.7976(4) 0.4979(3) 0.0167(12) Uani 1 1 d . . . . .
C40 C 0.4738(6) 0.9007(6) 0.2869(5) 0.0238(16) Uani 1 1 d . . . . .
H40 H 0.463475 0.959330 0.305115 0.029 Uiso 1 1 calc R . . . .
F2 F 0.8283(5) 1.0010(4) 0.7152(4) 0.0621(18) Uani 1 1 d . . . . .
C5 C 0.7720(5) 0.4511(5) 0.0207(4) 0.0175(14) Uani 1 1 d . . . . .
C15 C 0.3561(6) 0.5079(6) 0.4749(5) 0.0264(17) Uani 1 1 d . . . . .
H15 H 0.328110 0.455235 0.486975 0.032 Uiso 1 1 calc R . . . .
F1 F 0.6952(4) 1.0241(4) 0.7770(4) 0.0538(15) Uani 1 1 d . . . . .
C3 C 0.7335(5) 0.5491(5) 0.1537(4) 0.0170(14) Uani 1 1 d . . . . .
C7 C 0.9126(6) 0.5375(6) -0.0300(5) 0.0302(18) Uani 1 1 d . . . . .
H7 H 0.949825 0.536697 -0.072482 0.036 Uiso 1 1 calc R . . . .
C6 C 0.8340(6) 0.4530(5) -0.0391(4) 0.0215(15) Uani 1 1 d . . . . .
H6 H 0.819945 0.393332 -0.086987 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3695(6) 0.6647(5) 0.4940(4) 0.0214(15) Uani 1 1 d . . . . .
H13 H 0.347649 0.717029 0.518212 0.026 Uiso 1 1 calc R . . . .
C51 C 0.8320(6) 0.8161(5) 0.4947(4) 0.0191(15) Uani 1 1 d . . . . .
C55 C 0.9222(6) 0.9244(5) 0.3307(5) 0.0265(17) Uani 1 1 d . . . . .
H55 H 0.941019 0.953758 0.296461 0.032 Uiso 1 1 calc R . . . .
N8 N 0.6446(4) 0.9364(4) 0.4673(3) 0.0163(12) Uani 1 1 d . . . . .
C8 C 0.9392(6) 0.6266(6) 0.0426(5) 0.0279(17) Uani 1 1 d . . . . .
H8 H 0.996576 0.685054 0.050247 0.033 Uiso 1 1 calc R . . . .
C43 C 0.5984(6) 1.0602(5) 0.4619(4) 0.0205(15) Uani 1 1 d . . . . .
H43 H 0.561855 1.079431 0.432003 0.025 Uiso 1 1 calc R . . . .
C21 C 0.4227(6) 0.2062(5) -0.0454(4) 0.0237(16) Uani 1 1 d . . . . .
C12 C 0.4455(6) 0.6695(5) 0.4439(4) 0.0197(15) Uani 1 1 d . . . . .
C56 C 0.8189(6) 0.8954(5) 0.3422(5) 0.0223(15) Uani 1 1 d . . . . .
H56 H 0.766509 0.905753 0.315909 0.027 Uiso 1 1 calc R . . . .
C50 C 0.8988(6) 0.8115(5) 0.5495(5) 0.0262(17) Uani 1 1 d . . . . .
H50 H 0.971713 0.822024 0.545137 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4048(6) 0.1954(5) 0.2079(5) 0.0246(16) Uani 1 1 d . . . . .
H28 H 0.328720 0.161748 0.200795 0.029 Uiso 1 1 calc R . . . .
C37 C 0.5038(6) 0.7342(5) 0.2382(4) 0.0208(15) Uani 1 1 d . . . . .
H37 H 0.514196 0.675596 0.220391 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7964(6) 0.5413(5) 0.0924(4) 0.0174(14) Uani 1 1 d . . . . .
C27 C 0.4431(6) 0.2303(5) 0.1546(4) 0.0197(15) Uani 1 1 d . . . . .
H27 H 0.392728 0.219282 0.110681 0.024 Uiso 1 1 calc R . . . .
C36 C 0.8551(6) 0.3682(6) 0.1404(5) 0.0265(17) Uani 1 1 d . . . . .
H36 H 0.866509 0.377216 0.093823 0.032 Uiso 1 1 calc R . . . .
C16 C 0.4270(6) 0.5088(5) 0.4235(4) 0.0224(15) Uani 1 1 d . . . . .
H16 H 0.446204 0.454855 0.398819 0.027 Uiso 1 1 calc R . . . .
C9 C 0.8822(6) 0.6281(5) 0.1014(5) 0.0224(15) Uani 1 1 d . . . . .
H9 H 0.899798 0.688314 0.149623 0.027 Uiso 1 1 calc R . . . .
C41 C 0.5394(6) 0.8925(5) 0.3407(4) 0.0209(15) Uani 1 1 d . . . . .
C49 C 0.8611(6) 0.7920(6) 0.6101(5) 0.0297(18) Uani 1 1 d . . . . .
H49 H 0.907209 0.789857 0.648502 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7041(6) 1.0947(5) 0.5855(5) 0.0248(16) Uani 1 1 d . . . . .
H45 H 0.740955 1.137603 0.641363 0.030 Uiso 1 1 calc R . . . .
C44 C 0.6557(6) 1.1255(5) 0.5416(5) 0.0259(17) Uani 1 1 d . . . . .
H44 H 0.661798 1.190880 0.566262 0.031 Uiso 1 1 calc R . . . .
C23 C 0.4313(7) 0.0417(6) -0.1074(5) 0.0302(18) Uani 1 1 d . . . . .
H23 H 0.361642 0.010963 -0.143094 0.036 Uiso 1 1 calc R . . . .
C42 C 0.5941(5) 0.9663(5) 0.4251(4) 0.0183(14) Uani 1 1 d . . . . .
C2 C 0.6521(5) 0.6134(5) 0.2703(4) 0.0183(14) Uani 1 1 d . . . . .
C47 C 0.6895(6) 0.7792(5) 0.5577(4) 0.0196(15) Uani 1 1 d . . . . .
H47 H 0.616376 0.768099 0.561475 0.024 Uiso 1 1 calc R . . . .
C46 C 0.6981(5) 1.0006(5) 0.5467(4) 0.0182(14) Uani 1 1 d . . . . .
H46 H 0.732629 0.980078 0.576561 0.022 Uiso 1 1 calc R . . . .
C34 C 0.9284(6) 0.3683(6) 0.2595(5) 0.0291(18) Uani 1 1 d . . . . .
H34 H 0.988244 0.377752 0.295518 0.035 Uiso 1 1 calc R . . . .
C32 C 0.7395(6) 0.3289(5) 0.2209(4) 0.0186(14) Uani 1 1 d . . . . .
C1 C 0.6171(5) 0.5145(5) 0.2296(4) 0.0190(14) Uani 1 1 d . . . . .
C19 C 0.2875(7) 0.2472(7) -0.0880(5) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.221616 0.228492 -0.123381 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5387(5) 0.5794(5) 0.3452(4) 0.0175(14) Uani 1 1 d . . . . .
C52 C 0.8667(6) 0.8458(5) 0.4333(4) 0.0207(15) Uani 1 1 d . . . . .
C24 C 0.4910(7) -0.0116(6) -0.1113(5) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.462751 -0.079324 -0.149903 0.044 Uiso 1 1 calc R . . . .
C35 C 0.9425(6) 0.3801(6) 0.1912(5) 0.0272(17) Uani 1 1 d . . . . .
H35 H 1.012308 0.396468 0.179034 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5918(7) 0.0336(6) -0.0591(5) 0.0332(19) Uani 1 1 d . . . . .
H25 H 0.633743 -0.002403 -0.061896 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3262(6) 0.1782(6) -0.0968(5) 0.0298(18) Uani 1 1 d . . . . .
H20 H 0.287033 0.111891 -0.137710 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4716(6) 0.5871(5) 0.4065(4) 0.0190(14) Uani 1 1 d . . . . .
C14 C 0.3267(6) 0.5866(6) 0.5086(5) 0.0262(17) Uani 1 1 d . . . . .
H14 H 0.275835 0.585978 0.542431 0.031 Uiso 1 1 calc R . . . .
C38 C 0.4405(6) 0.7419(6) 0.1837(5) 0.0261(16) Uani 1 1 d . . . . .
H38 H 0.408212 0.689656 0.129408 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4400(6) 0.3675(6) 0.0215(5) 0.0274(17) Uani 1 1 d . . . . .
H17 H 0.480842 0.434032 0.061377 0.033 Uiso 1 1 calc R . . . .
C53 C 0.9726(6) 0.8713(6) 0.4214(5) 0.0309(18) Uani 1 1 d . . . . .
H53 H 1.024666 0.861769 0.448774 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4243(6) 0.8272(6) 0.2093(5) 0.0250(16) Uani 1 1 d . . . . .
H39 H 0.379837 0.833850 0.173299 0.030 Uiso 1 1 calc R . . . .
C31 C 0.6243(6) 0.2904(5) 0.2250(4) 0.0179(14) Uani 1 1 d . . . . .
C22 C 0.4739(6) 0.1408(5) -0.0509(4) 0.0201(15) Uani 1 1 d . . . . .
C30 C 0.5870(6) 0.2575(5) 0.2797(4) 0.0236(16) Uani 1 1 d . . . . .
H30 H 0.637446 0.268034 0.323311 0.028 Uiso 1 1 calc R . . . .
C33 C 0.8242(6) 0.3420(5) 0.2747(4) 0.0225(15) Uani 1 1 d . . . . .
H33 H 0.811908 0.333355 0.321344 0.027 Uiso 1 1 calc R . . . .
C54 C 1.0005(6) 0.9103(6) 0.3700(5) 0.0329(19) Uani 1 1 d . . . . .
H54 H 1.072025 0.927651 0.360861 0.039 Uiso 1 1 calc R . . . .
C48 C 0.7542(6) 0.7756(6) 0.6140(5) 0.0260(16) Uani 1 1 d . . . . .
H48 H 0.725667 0.761877 0.655255 0.031 Uiso 1 1 calc R . . . .
C58 C 0.1422(8) -0.0016(8) -0.0442(6) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.6316(6) 0.1325(5) -0.0022(5) 0.0255(16) Uani 1 1 d . . . . .
H26 H 0.700890 0.163702 0.034153 0.031 Uiso 1 1 calc R . . . .
C29 C 0.4764(6) 0.2093(5) 0.2711(5) 0.0248(16) Uani 1 1 d . . . . .
H29 H 0.450471 0.186258 0.308359 0.030 Uiso 1 1 calc R . . . .
C18 C 0.3438(7) 0.3433(7) -0.0283(5) 0.0340(19) Uani 1 1 d . . . . .
H18 H 0.317424 0.391299 -0.021425 0.041 Uiso 1 1 calc R . . . .
C57 C 0.0623(8) 0.0154(8) -0.0894(7) 0.053(3) Uani 1 1 d . . . . .
H57A H 0.083930 0.085856 -0.067210 0.079 Uiso 1 1 calc GR . . . .
H57B H -0.010858 -0.014766 -0.082243 0.079 Uiso 1 1 calc GR . . . .
H57C H 0.062313 -0.014065 -0.147794 0.079 Uiso 1 1 calc GR . . . .
C59 C 0.1203(9) -0.1035(8) -0.0663(7) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.141755 -0.133556 -0.117735 0.085 Uiso 1 1 calc GR . . . .
H59B H 0.042481 -0.140335 -0.073079 0.085 Uiso 1 1 calc GR . . . .
H59C H 0.162175 -0.104601 -0.022724 0.085 Uiso 1 1 calc GR . . . .
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'
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'
O O 0.0106 0.0060 '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'
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
N7 Os2 O2 86.6(2) . . ?
N7 Os2 N2 96.7(2) . . ?
O2 Os2 N2 87.3(2) . . ?
N10 Os2 N7 99.2(2) . . ?
N10 Os2 O2 173.6(2) . . ?
N10 Os2 N2 94.8(2) . . ?
N10 Os2 N9 78.6(2) . . ?
N10 Os2 N8 89.7(2) . . ?
N9 Os2 N7 176.4(2) . . ?
N9 Os2 O2 95.5(2) . . ?
N9 Os2 N2 86.4(2) . . ?
N8 Os2 N7 78.0(2) . . ?
N8 Os2 O2 88.8(2) . . ?
N8 Os2 N2 173.5(2) . . ?
N8 Os2 N9 99.1(2) . . ?
O1 Os1 N1 88.4(2) . . ?
O1 Os1 N3 86.8(2) . . ?
N4 Os1 N1 174.4(2) . . ?
N4 Os1 O1 88.3(2) . . ?
N4 Os1 N3 78.5(2) . . ?
N4 Os1 N6 97.4(2) . . ?
N3 Os1 N1 96.9(2) . . ?
N6 Os1 N1 87.4(2) . . ?
N6 Os1 O1 95.5(2) . . ?
N6 Os1 N3 175.2(2) . . ?
N5 Os1 N1 96.5(2) . . ?
N5 Os1 O1 172.4(2) . . ?
N5 Os1 N4 87.3(2) . . ?
N5 Os1 N3 98.3(2) . . ?
N5 Os1 N6 79.0(2) . . ?
C1 S2 C10 88.5(3) . . ?
C2 S1 C3 89.7(3) . . ?
F12 P2 F11 179.6(3) . . ?
F12 P2 F8 89.5(3) . . ?
F11 P2 F8 90.1(3) . . ?
F10 P2 F12 90.2(3) . . ?
F10 P2 F11 90.1(3) . . ?
F10 P2 F8 178.9(4) . . ?
F9 P2 F12 91.2(3) . . ?
F9 P2 F11 88.7(3) . . ?
F9 P2 F10 90.0(3) . . ?
F9 P2 F8 88.9(3) . . ?
F7 P2 F12 89.8(3) . . ?
F7 P2 F11 90.4(3) . . ?
F7 P2 F10 91.8(4) . . ?
F7 P2 F9 177.9(4) . . ?
F7 P2 F8 89.2(4) . . ?
F3 P1 F2 90.3(3) . . ?
F6 P1 F3 91.2(3) . . ?
F6 P1 F5 178.8(4) . . ?
F6 P1 F4 91.5(4) . . ?
F6 P1 F2 90.0(4) . . ?
F6 P1 F1 88.8(3) . . ?
F5 P1 F3 89.2(3) . . ?
F5 P1 F2 88.9(4) . . ?
F4 P1 F3 90.7(3) . . ?
F4 P1 F5 89.6(4) . . ?
F4 P1 F2 178.2(4) . . ?
F4 P1 F1 90.3(4) . . ?
F1 P1 F3 179.0(4) . . ?
F1 P1 F5 90.9(3) . . ?
F1 P1 F2 88.7(3) . . ?
C37 N7 Os2 125.6(5) . . ?
C37 N7 C41 118.1(6) . . ?
C41 N7 Os2 116.2(4) . . ?
C12 O2 Os2 125.8(4) . . ?
C56 N10 Os2 125.7(5) . . ?
C52 N10 Os2 116.5(5) . . ?
C52 N10 C56 117.8(6) . . ?
C2 N2 Os2 126.8(5) . . ?
C10 N2 Os2 123.5(5) . . ?
C10 N2 C2 109.6(6) . . ?
C3 N1 Os1 123.7(5) . . ?
C3 N1 C1 110.5(6) . . ?
C1 N1 Os1 125.7(4) . . ?
C5 O1 Os1 128.8(4) . . ?
C22 N4 Os1 116.3(5) . . ?
C22 N4 C26 119.6(6) . . ?
C26 N4 Os1 124.1(5) . . ?
C21 N3 Os1 115.9(5) . . ?
C17 N3 Os1 126.1(5) . . ?
C17 N3 C21 117.9(6) . . ?
C36 N6 Os1 126.3(5) . . ?
C36 N6 C32 117.5(6) . . ?
C32 N6 Os1 116.2(4) . . ?
C27 N5 Os1 125.2(5) . . ?
C27 N5 C31 117.8(6) . . ?
C31 N5 Os1 116.5(5) . . ?
C51 N9 Os2 115.0(5) . . ?
C47 N9 Os2 127.3(5) . . ?
C47 N9 C51 117.6(6) . . ?
C39 C40 C41 121.8(7) . . ?
O1 C5 C6 117.5(6) . . ?
O1 C5 C4 124.9(6) . . ?
C4 C5 C6 117.6(6) . . ?
C16 C15 C14 118.1(7) . . ?
N1 C3 S1 112.7(5) . . ?
N1 C3 C4 128.3(6) . . ?
C4 C3 S1 119.0(5) . . ?
C6 C7 C8 120.1(8) . . ?
C7 C6 C5 122.1(7) . . ?
C14 C13 C12 121.7(7) . . ?
N9 C51 C52 114.0(6) . . ?
C50 C51 N9 120.8(7) . . ?
C50 C51 C52 125.1(7) . . ?
C56 C55 C54 119.3(7) . . ?
C42 N8 Os2 117.3(5) . . ?
C46 N8 Os2 124.3(5) . . ?
C46 N8 C42 118.4(6) . . ?
C9 C8 C7 119.6(7) . . ?
C44 C43 C42 120.1(7) . . ?
N3 C21 C20 121.3(7) . . ?
N3 C21 C22 114.3(6) . . ?
C20 C21 C22 124.4(7) . . ?
O2 C12 C13 118.9(6) . . ?
O2 C12 C11 124.6(6) . . ?
C13 C12 C11 116.6(6) . . ?
C55 C56 N10 122.2(7) . . ?
C49 C50 C51 120.7(7) . . ?
C29 C28 C27 120.2(7) . . ?
N7 C37 C38 122.7(7) . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 C9 118.8(6) . . ?
C9 C4 C3 118.9(6) . . ?
N5 C27 C28 121.5(7) . . ?
N6 C36 C35 122.3(7) . . ?
C15 C16 C11 121.9(7) . . ?
C8 C9 C4 121.7(7) . . ?
N7 C41 C40 119.9(7) . . ?
N7 C41 C42 114.2(6) . . ?
C40 C41 C42 125.8(7) . . ?
C50 C49 C48 118.2(7) . . ?
C46 C45 C44 119.0(7) . . ?
C43 C44 C45 119.1(7) . . ?
C24 C23 C22 119.5(7) . . ?
N8 C42 C43 121.0(6) . . ?
N8 C42 C41 114.2(6) . . ?
C43 C42 C41 124.8(6) . . ?
N2 C2 S1 132.8(5) . . ?
C1 C2 S1 110.4(5) . . ?
C1 C2 N2 116.8(6) . . ?
N9 C47 C48 123.1(7) . . ?
N8 C46 C45 122.4(7) . . ?
C35 C34 C33 118.6(7) . . ?
N6 C32 C31 113.4(6) . . ?
N6 C32 C33 122.6(6) . . ?
C33 C32 C31 123.9(7) . . ?
N1 C1 S2 133.1(5) . . ?
C2 C1 S2 110.2(5) . . ?
C2 C1 N1 116.6(6) . . ?
C20 C19 C18 120.4(8) . . ?
N2 C10 S2 114.9(5) . . ?
N2 C10 C11 127.5(6) . . ?
C11 C10 S2 117.5(5) . . ?
N10 C52 C51 114.4(6) . . ?
N10 C52 C53 121.7(7) . . ?
C53 C52 C51 123.8(7) . . ?
C25 C24 C23 119.7(7) . . ?
C34 C35 C36 120.1(7) . . ?
C24 C25 C26 119.5(8) . . ?
C19 C20 C21 119.4(8) . . ?
C12 C11 C10 120.7(6) . . ?
C16 C11 C12 120.0(6) . . ?
C16 C11 C10 119.1(6) . . ?
C13 C14 C15 121.6(7) . . ?
C37 C38 C39 119.2(7) . . ?
N3 C17 C18 122.9(7) . . ?
C54 C53 C52 119.2(7) . . ?
C40 C39 C38 118.3(7) . . ?
N5 C31 C32 114.1(6) . . ?
N5 C31 C30 121.1(7) . . ?
C30 C31 C32 124.5(6) . . ?
N4 C22 C21 114.6(6) . . ?
N4 C22 C23 120.8(7) . . ?
C23 C22 C21 124.5(7) . . ?
C31 C30 C29 120.3(7) . . ?
C32 C33 C34 118.9(7) . . ?
C53 C54 C55 119.3(7) . . ?
C47 C48 C49 119.6(7) . . ?
O3 C58 C57 120.9(10) . . ?
O3 C58 C59 121.6(9) . . ?
C59 C58 C57 117.5(9) . . ?
N4 C26 C25 120.8(7) . . ?
C28 C29 C30 118.9(7) . . ?
C19 C18 C17 117.9(8) . . ?
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
Os2 N7 2.062(6) . ?
Os2 O2 2.071(5) . ?
Os2 N10 2.027(6) . ?
Os2 N2 2.088(5) . ?
Os2 N9 2.058(6) . ?
Os2 N8 2.037(5) . ?
Os1 N1 2.084(5) . ?
Os1 O1 2.050(5) . ?
Os1 N4 2.039(6) . ?
Os1 N3 2.052(5) . ?
Os1 N6 2.046(5) . ?
Os1 N5 2.021(6) . ?
S2 C1 1.724(7) . ?
S2 C10 1.757(7) . ?
S1 C3 1.772(7) . ?
S1 C2 1.720(7) . ?
P2 F12 1.594(5) . ?
P2 F11 1.601(5) . ?
P2 F10 1.588(5) . ?
P2 F9 1.585(5) . ?
P2 F7 1.585(6) . ?
P2 F8 1.608(6) . ?
P1 F3 1.593(5) . ?
P1 F6 1.582(5) . ?
P1 F5 1.588(6) . ?
P1 F4 1.586(6) . ?
P1 F2 1.603(6) . ?
P1 F1 1.587(5) . ?
N7 C37 1.360(9) . ?
N7 C41 1.372(9) . ?
O2 C12 1.306(9) . ?
N10 C56 1.371(9) . ?
N10 C52 1.362(9) . ?
N2 C2 1.374(9) . ?
N2 C10 1.319(9) . ?
N1 C3 1.346(9) . ?
N1 C1 1.382(9) . ?
O1 C5 1.306(8) . ?
N4 C22 1.362(9) . ?
N4 C26 1.366(9) . ?
N3 C21 1.369(9) . ?
N3 C17 1.357(9) . ?
N6 C36 1.348(9) . ?
N6 C32 1.372(9) . ?
N5 C27 1.378(9) . ?
N5 C31 1.380(9) . ?
O3 C58 1.210(12) . ?
N9 C51 1.380(9) . ?
N9 C47 1.338(9) . ?
C40 C41 1.392(10) . ?
C40 C39 1.357(11) . ?
C5 C6 1.423(10) . ?
C5 C4 1.422(9) . ?
C15 C16 1.381(10) . ?
C15 C14 1.395(11) . ?
C3 C4 1.436(10) . ?
C7 C6 1.360(11) . ?
C7 C8 1.415(11) . ?
C13 C12 1.418(10) . ?
C13 C14 1.372(11) . ?
C51 C50 1.380(10) . ?
C51 C52 1.461(10) . ?
C55 C56 1.363(11) . ?
C55 C54 1.405(11) . ?
N8 C42 1.366(9) . ?
N8 C46 1.358(9) . ?
C8 C9 1.357(11) . ?
C43 C44 1.377(11) . ?
C43 C42 1.386(10) . ?
C21 C20 1.383(11) . ?
C21 C22 1.456(11) . ?
C12 C11 1.425(9) . ?
C50 C49 1.372(11) . ?
C28 C27 1.383(10) . ?
C28 C29 1.375(11) . ?
C37 C38 1.379(10) . ?
C4 C9 1.429(10) . ?
C36 C35 1.384(10) . ?
C16 C11 1.405(10) . ?
C41 C42 1.455(10) . ?
C49 C48 1.381(11) . ?
C45 C44 1.385(11) . ?
C45 C46 1.381(10) . ?
C23 C24 1.381(12) . ?
C23 C22 1.391(10) . ?
C2 C1 1.359(10) . ?
C47 C48 1.372(10) . ?
C34 C35 1.377(11) . ?
C34 C33 1.397(11) . ?
C32 C31 1.476(10) . ?
C32 C33 1.381(10) . ?
C19 C20 1.376(12) . ?
C19 C18 1.379(12) . ?
C10 C11 1.474(10) . ?
C52 C53 1.396(11) . ?
C24 C25 1.377(12) . ?
C25 C26 1.392(10) . ?
C38 C39 1.391(11) . ?
C17 C18 1.385(11) . ?
C53 C54 1.367(12) . ?
C31 C30 1.384(10) . ?
C30 C29 1.384(11) . ?
C58 C57 1.518(13) . ?
C58 C59 1.472(14) . ?
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 0.000 0.500 0.500 738.4 221.0 '2 toluene'
