#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:11:34 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568946.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_1568946
loop_
_publ_author_name
'Li, Qian'
'Fei, Jiawei'
'Ruan, Kaidong'
'Hua, Yuhui'
'Chen, Dafa'
'Luo, Ming'
'Xia, Haiping'
_publ_section_title
;
 Reshaping aromatic frameworks: expansion of aromatic system drives
 metallabenzenoids to metallapentalenes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5672
_journal_page_last               5680
_journal_paper_doi               10.1039/d3sc01491f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C81 H64 Cl2 Os P4, 2(Cl), 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C83 H72 Cl8 O2 Os P4'
_chemical_formula_weight         1699.08
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-09-23 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                108.2270(10)
_cell_angle_beta                 96.2310(10)
_cell_angle_gamma                98.1170(10)
_cell_formula_units_Z            2
_cell_length_a                   12.70740(10)
_cell_length_b                   15.86420(10)
_cell_length_c                   19.70260(10)
_cell_measurement_reflns_used    76084
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.3910
_cell_measurement_theta_min      1.9930
_cell_volume                     3685.24(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  80.00   0.50   15.00    --   13.19-144.00  69.00  120
  2  ω     11.00  70.00   0.50   15.00    --   13.19-127.00-121.00  118
  3  ω    -55.00   2.00   0.50   15.00    --  -11.78 -19.00 150.00  114
  4  ω    -43.00 -18.00   0.50   15.00    --  -11.78  77.00  90.00   50
  5  ω    -85.00  16.00   0.50   15.00    --  -11.78 -77.00   0.00  202
  6  ω    -13.00  30.00   0.50   15.00    --  -11.78 -99.00-120.00   86
  7  ω    -93.00 -68.00   0.50   15.00    --  -11.78 -19.00 150.00   50
  8  ω      5.00  63.00   0.50   15.00    --  -11.78  77.00  90.00  116
  9  ω    -85.00  19.00   0.50   15.00    --  -11.78 -77.00-180.00  208
 10  ω    -39.00 -13.00   0.50   15.00    --  -11.78  77.00-180.00   52
 11  ω      7.00  63.00   0.50   15.00    --  -11.78  77.00-180.00  112
 12  ω     14.00  55.00   0.50   15.00    --   13.19 -99.00-180.00   82
 13  ω    -26.00   5.00   0.50   15.00    --   13.19 -99.00-180.00   62
 14  ω    -68.00  -6.00   0.50   15.00    --   13.19 -19.00  90.00  124
 15  ω    -10.00  88.00   0.50   15.00    --   13.19  57.00  60.00  196
 16  ω      0.00  62.00   0.50   15.00    --   13.19-112.00  23.01  124
 17  ω     33.00  87.00   0.50   15.00    --   13.19  57.00-180.00  108
 18  ω    -11.00  30.00   0.50   15.00    --   13.19  57.00-180.00   82
 19  ω     -4.00  59.00   0.50   15.00    --   13.19-107.00 -34.44  126
 20  ω    -68.00  -5.00   0.50   15.00    --   13.19 -19.00 -90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0235734000
_diffrn_orient_matrix_UB_12      -0.0388717000
_diffrn_orient_matrix_UB_13      -0.0040023000
_diffrn_orient_matrix_UB_21      0.0149230000
_diffrn_orient_matrix_UB_22      0.0135325000
_diffrn_orient_matrix_UB_23      0.0381292000
_diffrn_orient_matrix_UB_31      -0.0498673000
_diffrn_orient_matrix_UB_32      -0.0245078000
_diffrn_orient_matrix_UB_33      0.0023705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            116361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.217
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       needle
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         21032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+6.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19318
_reflns_number_total             21032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01491f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1568944--1568946.cif.'
_cod_database_code               1568946
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C83 H72 Cl8 O2 Os1 P4'
_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   0.846
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1.a Free rotating group:
 O00E(H00A,H00B), O00F(H00C,H00D)
1.b Secondary CH2 refined with riding coordinates:
 C02N(H02N,H02Q), C02Q(H02R,H02S)
1.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C6(H6), C00M(H00M), C1(H1), C00P(H00P), C00Q(H00Q),
 C9(H9), C00U(H00U), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
  C014(H014), C3(H3), C016(H016), C018(H018), C019(H019), C01B(H01B),
 C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02O(H02O), C02P(H02P)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.781
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
Os1 Os 0.51309(2) 0.46388(2) 0.28805(2) 0.00860(2) Uani 1 1 d . . . . .
Cl1 Cl 0.49511(4) 0.41498(3) 0.39526(3) 0.01292(9) Uani 1 1 d . . . . .
Cl2 Cl 0.56451(5) 0.55899(4) 0.09035(3) 0.01703(10) Uani 1 1 d . . . . .
P4 P 0.49189(4) 0.76794(4) 0.44182(3) 0.01158(10) Uani 1 1 d . . . . .
P3 P 0.50685(4) 0.19395(4) 0.09565(3) 0.01130(10) Uani 1 1 d . . . . .
P2 P 0.70767(4) 0.48766(4) 0.32404(3) 0.01040(9) Uani 1 1 d . . . . .
P1 P 0.31855(4) 0.43047(4) 0.25111(3) 0.01065(10) Uani 1 1 d . . . . .
Cl08 Cl -0.23189(5) 0.79539(4) 0.13480(3) 0.02197(11) Uani 1 1 d . . . . .
Cl09 Cl 0.16778(5) 0.89423(4) 0.22381(3) 0.02326(12) Uani 1 1 d . . . . .
Cl0A Cl 0.04103(7) 0.63801(5) 0.03552(5) 0.04011(17) Uani 1 1 d . . . . .
Cl0B Cl 0.02500(8) 0.78756(5) -0.01857(4) 0.04228(18) Uani 1 1 d . . . . .
Cl0C Cl -0.06803(8) 1.06684(6) 0.35894(5) 0.0470(2) Uani 1 1 d . . . . .
Cl0D Cl 0.10558(8) 1.04644(6) 0.46051(7) 0.0584(3) Uani 1 1 d . . . . .
O00E O -0.04828(15) 0.79923(14) 0.26215(10) 0.0281(4) Uani 1 1 d G . . . .
H00A H -0.0974 0.7951 0.2277 0.042 Uiso 1 1 d G U . . .
H00B H 0.0100 0.8164 0.2488 0.042 Uiso 1 1 d G U . . .
O00F O -0.03657(17) 0.95818(13) 0.15752(13) 0.0335(5) Uani 1 1 d G . . . .
H00C H -0.0883 0.9144 0.1501 0.050 Uiso 1 1 d G U . . .
H00D H 0.0174 0.9424 0.1764 0.050 Uiso 1 1 d G U . . .
C00G C 0.54413(18) 0.83171(14) 0.53491(12) 0.0146(4) Uani 1 1 d . . . . .
C00H C 0.55161(17) 0.19529(14) 0.01221(11) 0.0137(4) Uani 1 1 d . . . . .
C00I C 0.76304(19) 0.66361(17) 0.52980(13) 0.0205(5) Uani 1 1 d . . . . .
H00I H 0.7334 0.6668 0.5726 0.025 Uiso 1 1 calc R U . . .
C7 C 0.52145(16) 0.59182(14) 0.28949(11) 0.0115(4) Uani 1 1 d . . . . .
C00K C 0.50432(19) 0.80283(15) 0.58897(12) 0.0182(4) Uani 1 1 d . . . . .
H00K H 0.4577 0.7461 0.5766 0.022 Uiso 1 1 calc R U . . .
C6 C 0.53758(17) 0.62169(14) 0.23179(11) 0.0130(4) Uani 1 1 d . . . . .
H6 H 0.5426 0.6823 0.2326 0.016 Uiso 1 1 calc R U . . .
C00M C 0.26947(17) 0.52053(15) 0.38599(12) 0.0139(4) Uani 1 1 d . . . . .
H00M H 0.3326 0.5041 0.4047 0.017 Uiso 1 1 calc R U . . .
C00N C 0.28655(16) 0.44726(16) 0.16456(11) 0.0145(4) Uani 1 1 d . . . . .
C1 C 0.50658(16) 0.33095(14) 0.22825(11) 0.0113(4) Uani 1 1 d . . . . .
H1 H 0.4949 0.2852 0.2497 0.014 Uiso 1 1 calc R U . . .
C00P C 0.11343(18) 0.58981(16) 0.40556(13) 0.0182(4) Uani 1 1 d . . . . .
H00P H 0.0712 0.6223 0.4377 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.49637(19) 0.23313(15) -0.03325(12) 0.0169(4) Uani 1 1 d . . . . .
H00Q H 0.4363 0.2600 -0.0196 0.020 Uiso 1 1 calc R U . . .
C00R C 0.76300(17) 0.58857(15) 0.40245(11) 0.0138(4) Uani 1 1 d . . . . .
C00S C 0.24082(17) 0.31934(15) 0.23978(12) 0.0152(4) Uani 1 1 d . . . . .
C9 C 0.49671(17) 0.65113(14) 0.42352(11) 0.0124(4) Uani 1 1 d . . . . .
H9 H 0.4917 0.6262 0.4613 0.015 Uiso 1 1 calc R U . . .
C00U C 0.71991(18) 0.59416(16) 0.46574(12) 0.0170(4) Uani 1 1 d . . . . .
H00U H 0.6605 0.5499 0.4648 0.020 Uiso 1 1 calc R U . . .
C00V C 0.24055(16) 0.49921(14) 0.31154(11) 0.0129(4) Uani 1 1 d . . . . .
C00W C 0.76564(17) 0.40427(15) 0.35528(11) 0.0142(4) Uani 1 1 d . . . . .
C00X C 0.20595(18) 0.56592(16) 0.43289(12) 0.0172(4) Uani 1 1 d . . . . .
H00X H 0.2258 0.5806 0.4837 0.021 Uiso 1 1 calc R U . . .
C00Y C 0.59336(17) 0.13756(14) 0.13737(11) 0.0136(4) Uani 1 1 d . . . . .
C00Z C 0.7613(2) 0.26133(17) 0.37504(13) 0.0209(5) Uani 1 1 d . . . . .
H00Z H 0.7222 0.2043 0.3721 0.025 Uiso 1 1 calc R U . . .
C010 C 0.56964(18) 0.81161(15) 0.38604(12) 0.0155(4) Uani 1 1 d . . . . .
C011 C 0.88673(19) 0.42941(17) 0.15965(12) 0.0196(5) Uani 1 1 d . . . . .
H011 H 0.9190 0.3805 0.1351 0.024 Uiso 1 1 calc R U . . .
C012 C 0.27158(18) 0.26871(15) 0.28260(12) 0.0168(4) Uani 1 1 d . . . . .
H012 H 0.3411 0.2853 0.3113 0.020 Uiso 1 1 calc R U . . .
C013 C 0.85017(17) 0.65388(16) 0.40432(12) 0.0165(4) Uani 1 1 d . . . . .
H013 H 0.8803 0.6508 0.3617 0.020 Uiso 1 1 calc R U . . .
C014 C 0.64195(18) 0.15775(15) -0.00755(12) 0.0173(4) Uani 1 1 d . . . . .
H014 H 0.6797 0.1323 0.0231 0.021 Uiso 1 1 calc R U . . .
C3 C 0.53832(16) 0.38436(14) 0.13244(11) 0.0127(4) Uani 1 1 d . . . . .
H3 H 0.5512 0.3802 0.0850 0.015 Uiso 1 1 calc R U . . .
C016 C 0.5337(2) 0.85803(17) 0.66092(13) 0.0227(5) Uani 1 1 d . . . . .
H016 H 0.5050 0.8399 0.6978 0.027 Uiso 1 1 calc R U . . .
C017 C 0.78473(16) 0.49616(14) 0.25281(11) 0.0125(4) Uani 1 1 d . . . . .
C018 C 0.84493(19) 0.57626(17) 0.17333(13) 0.0198(5) Uani 1 1 d . . . . .
H018 H 0.8496 0.6282 0.1587 0.024 Uiso 1 1 calc R U . . .
C019 C 0.83406(17) 0.42518(15) 0.21720(12) 0.0147(4) Uani 1 1 d . . . . .
H019 H 0.8316 0.3738 0.2323 0.018 Uiso 1 1 calc R U . . .
C01A C 0.37078(17) 0.13320(14) 0.07929(12) 0.0138(4) Uani 1 1 d . . . . .
C01B C 0.5305(2) 0.23086(16) -0.09840(13) 0.0211(5) Uani 1 1 d . . . . .
H01B H 0.4922 0.2549 -0.1299 0.025 Uiso 1 1 calc R U . . .
C5 C 0.54529(16) 0.54847(14) 0.17263(11) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.51951(16) 0.30880(14) 0.15582(11) 0.0115(4) Uani 1 1 d . . . . .
C01E C 0.35643(18) 0.78568(15) 0.42453(13) 0.0172(4) Uani 1 1 d . . . . .
C01F C 0.8921(2) 0.50488(18) 0.13818(13) 0.0225(5) Uani 1 1 d . . . . .
H01F H 0.9285 0.5076 0.0990 0.027 Uiso 1 1 calc R U . . .
C01G C 0.70909(18) 0.32046(15) 0.35057(12) 0.0164(4) Uani 1 1 d . . . . .
H01G H 0.6347 0.3034 0.3306 0.020 Uiso 1 1 calc R U . . .
C4 C 0.53616(16) 0.46493(14) 0.18552(11) 0.0114(4) Uani 1 1 d . . . . .
C01I C 0.84982(19) 0.72859(17) 0.53140(13) 0.0215(5) Uani 1 1 d . . . . .
H01I H 0.8795 0.7763 0.5753 0.026 Uiso 1 1 calc R U . . .
C01J C 0.2002(2) 0.19370(16) 0.28330(13) 0.0209(5) Uani 1 1 d . . . . .
H01J H 0.2211 0.1601 0.3132 0.025 Uiso 1 1 calc R U . . .
C01K C 0.61512(19) 0.91420(16) 0.55326(13) 0.0189(4) Uani 1 1 d . . . . .
H01K H 0.6419 0.9339 0.5165 0.023 Uiso 1 1 calc R U . . .
C01L C 0.16293(19) 0.03593(17) 0.05880(14) 0.0219(5) Uani 1 1 d . . . . .
H01L H 0.0921 0.0024 0.0516 0.026 Uiso 1 1 calc R U . . .
C01M C 0.33514(18) 0.10233(15) 0.13377(12) 0.0168(4) Uani 1 1 d . . . . .
H01M H 0.3818 0.1153 0.1783 0.020 Uiso 1 1 calc R U . . .
C01N C 0.67482(19) 0.79495(16) 0.38434(13) 0.0197(5) Uani 1 1 d . . . . .
H01N H 0.7017 0.7601 0.4113 0.024 Uiso 1 1 calc R U . . .
C01O C 0.79049(17) 0.57189(15) 0.23016(12) 0.0156(4) Uani 1 1 d . . . . .
H01O H 0.7571 0.6205 0.2537 0.019 Uiso 1 1 calc R U . . .
C01P C 0.87581(18) 0.42780(17) 0.38474(13) 0.0199(5) Uani 1 1 d . . . . .
H01P H 0.9152 0.4852 0.3887 0.024 Uiso 1 1 calc R U . . .
C01Q C 0.6049(2) 0.93966(17) 0.67897(13) 0.0233(5) Uani 1 1 d . . . . .
H01Q H 0.6253 0.9768 0.7283 0.028 Uiso 1 1 calc R U . . .
C01R C 0.69368(18) 0.18728(16) 0.17555(13) 0.0190(4) Uani 1 1 d . . . . .
H01R H 0.7109 0.2502 0.1836 0.023 Uiso 1 1 calc R U . . .
C01S C 0.6757(2) 0.15804(16) -0.07218(13) 0.0214(5) Uani 1 1 d . . . . .
H01S H 0.7376 0.1336 -0.0853 0.026 Uiso 1 1 calc R U . . .
C01T C 0.23210(19) 0.05294(16) 0.12288(13) 0.0189(4) Uani 1 1 d . . . . .
H01T H 0.2089 0.0307 0.1594 0.023 Uiso 1 1 calc R U . . .
C01U C 0.92768(19) 0.36799(18) 0.40805(14) 0.0226(5) Uani 1 1 d . . . . .
H01U H 1.0025 0.3839 0.4270 0.027 Uiso 1 1 calc R U . . .
C01V C 0.5310(2) 0.86442(18) 0.34770(14) 0.0242(5) Uani 1 1 d . . . . .
H01V H 0.4601 0.8767 0.3493 0.029 Uiso 1 1 calc R U . . .
C8 C 0.50718(16) 0.59784(14) 0.35777(11) 0.0115(4) Uani 1 1 d . . . . .
C01X C 0.2693(2) 0.5494(2) 0.09702(14) 0.0259(5) Uani 1 1 d . . . . .
H01X H 0.2663 0.6086 0.0962 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.28371(18) 0.53422(17) 0.16268(13) 0.0182(4) Uani 1 1 d . . . . .
H01Y H 0.2917 0.5832 0.2067 0.022 Uiso 1 1 calc R U . . .
C01Z C 0.6199(2) 0.19377(17) -0.11778(13) 0.0226(5) Uani 1 1 d . . . . .
H01Z H 0.6429 0.1928 -0.1623 0.027 Uiso 1 1 calc R U . . .
C020 C 0.3004(2) 0.74542(17) 0.35366(15) 0.0251(5) Uani 1 1 d . . . . .
H020 H 0.3332 0.7082 0.3174 0.030 Uiso 1 1 calc R U . . .
C021 C 0.7395(2) 0.82920(18) 0.34351(15) 0.0261(5) Uani 1 1 d . . . . .
H021 H 0.8105 0.8173 0.3418 0.031 Uiso 1 1 calc R U . . .
C022 C 0.8702(2) 0.28530(18) 0.40365(13) 0.0232(5) Uani 1 1 d . . . . .
H022 H 0.9053 0.2447 0.4203 0.028 Uiso 1 1 calc R U . . .
C023 C 0.89293(18) 0.72371(16) 0.46902(13) 0.0200(5) Uani 1 1 d . . . . .
H023 H 0.9522 0.7683 0.4703 0.024 Uiso 1 1 calc R U . . .
C024 C 0.08281(17) 0.56604(16) 0.33121(13) 0.0184(4) Uani 1 1 d . . . . .
H024 H 0.0186 0.5811 0.3126 0.022 Uiso 1 1 calc R U . . .
C025 C 0.14537(17) 0.52052(16) 0.28407(12) 0.0166(4) Uani 1 1 d . . . . .
H025 H 0.1237 0.5038 0.2332 0.020 Uiso 1 1 calc R U . . .
C026 C 0.56781(19) 0.04541(16) 0.12626(13) 0.0189(4) Uani 1 1 d . . . . .
H026 H 0.4995 0.0114 0.1005 0.023 Uiso 1 1 calc R U . . .
C027 C 0.6462(2) 0.96723(16) 0.62574(13) 0.0215(5) Uani 1 1 d . . . . .
H027 H 0.6959 1.0225 0.6387 0.026 Uiso 1 1 calc R U . . .
C028 C 0.0993(2) 0.16778(17) 0.24095(14) 0.0245(5) Uani 1 1 d . . . . .
H028 H 0.0507 0.1171 0.2421 0.029 Uiso 1 1 calc R U . . .
C029 C 0.13857(19) 0.29203(17) 0.19652(14) 0.0221(5) Uani 1 1 d . . . . .
H029 H 0.1166 0.3256 0.1669 0.026 Uiso 1 1 calc R U . . .
C02A C 0.0696(2) 0.21626(18) 0.19684(15) 0.0259(5) Uani 1 1 d . . . . .
H02A H 0.0013 0.1974 0.1665 0.031 Uiso 1 1 calc R U . . .
C02B C 0.27649(18) 0.37601(17) 0.09944(12) 0.0198(5) Uani 1 1 d . . . . .
H02B H 0.2787 0.3166 0.0998 0.024 Uiso 1 1 calc R U . . .
C02C C 0.30071(19) 0.11581(16) 0.01484(13) 0.0196(5) Uani 1 1 d . . . . .
H02C H 0.3238 0.1367 -0.0223 0.024 Uiso 1 1 calc R U . . .
C02D C 0.5970(3) 0.8989(2) 0.30721(17) 0.0332(6) Uani 1 1 d . . . . .
H02D H 0.5711 0.9349 0.2810 0.040 Uiso 1 1 calc R U . . .
C02E C 0.26317(19) 0.3928(2) 0.03380(13) 0.0272(6) Uani 1 1 d . . . . .
H02E H 0.2568 0.3445 -0.0105 0.033 Uiso 1 1 calc R U . . .
C02F C 0.6434(2) 0.00363(17) 0.15338(14) 0.0236(5) Uani 1 1 d . . . . .
H02F H 0.6263 -0.0591 0.1463 0.028 Uiso 1 1 calc R U . . .
C02G C 0.2592(2) 0.4789(2) 0.03286(14) 0.0297(6) Uani 1 1 d . . . . .
H02G H 0.2496 0.4897 -0.0120 0.036 Uiso 1 1 calc R U . . .
C02H C 0.1965(2) 0.06749(19) 0.00536(14) 0.0256(5) Uani 1 1 d . . . . .
H02H H 0.1482 0.0562 -0.0382 0.031 Uiso 1 1 calc R U . . .
C02I C 0.7003(2) 0.88117(19) 0.30483(16) 0.0316(6) Uani 1 1 d . . . . .
H02I H 0.7447 0.9046 0.2766 0.038 Uiso 1 1 calc R U . . .
C02J C 0.3086(2) 0.83878(19) 0.47772(15) 0.0262(5) Uani 1 1 d . . . . .
H02J H 0.3464 0.8666 0.5258 0.031 Uiso 1 1 calc R U . . .
C02K C 0.7433(2) 0.05252(18) 0.19054(14) 0.0235(5) Uani 1 1 d . . . . .
H02K H 0.7946 0.0231 0.2083 0.028 Uiso 1 1 calc R U . . .
C02L C 0.1976(2) 0.75968(19) 0.33621(18) 0.0324(6) Uani 1 1 d . . . . .
H02L H 0.1605 0.7340 0.2878 0.039 Uiso 1 1 calc R U . . .
C02M C 0.7686(2) 0.14371(18) 0.20190(14) 0.0233(5) Uani 1 1 d . . . . .
H02M H 0.8371 0.1771 0.2277 0.028 Uiso 1 1 calc R U . . .
C02N C 0.0116(2) 0.74811(18) 0.05507(14) 0.0266(5) Uani 1 1 d . . . . .
H02N H -0.0628 0.7475 0.0656 0.032 Uiso 1 1 calc R U . . .
H02Q H 0.0613 0.7896 0.0986 0.032 Uiso 1 1 calc R U . . .
C02O C 0.1495(2) 0.8114(2) 0.38953(19) 0.0367(7) Uani 1 1 d . . . . .
H02O H 0.0782 0.8201 0.3778 0.044 Uiso 1 1 calc R U . . .
C02P C 0.2032(2) 0.8509(2) 0.45961(18) 0.0365(7) Uani 1 1 d . . . . .
H02P H 0.1688 0.8864 0.4958 0.044 Uiso 1 1 calc R U . . .
C02Q C 0.0250(3) 1.0005(2) 0.3733(3) 0.0658(13) Uani 1 1 d . . . . .
H02R H 0.0726 0.9942 0.3361 0.079 Uiso 1 1 calc R U . . .
H02S H -0.0142 0.9395 0.3673 0.079 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Os1 Cl1 87.199(17) . . ?
P1 Os1 Cl1 91.200(17) . . ?
P1 Os1 P2 176.524(18) . . ?
C7 Os1 Cl1 124.33(6) . . ?
C7 Os1 P2 91.58(6) . . ?
C7 Os1 P1 91.87(6) . . ?
C7 Os1 C1 147.70(8) . . ?
C7 Os1 C4 72.88(8) . . ?
C7 Os1 C8 37.69(8) . . ?
C1 Os1 Cl1 87.91(6) . . ?
C1 Os1 P2 91.90(6) . . ?
C1 Os1 P1 84.96(6) . . ?
C1 Os1 C4 75.04(8) . . ?
C1 Os1 C8 173.43(8) . . ?
C4 Os1 Cl1 162.56(6) . . ?
C4 Os1 P2 89.64(6) . . ?
C4 Os1 P1 90.97(6) . . ?
C4 Os1 C8 110.57(8) . . ?
C8 Os1 Cl1 86.68(6) . . ?
C8 Os1 P2 91.57(5) . . ?
C8 Os1 P1 91.42(5) . . ?
C00G P4 C01E 107.15(11) . . ?
C9 P4 C00G 110.86(10) . . ?
C9 P4 C01E 111.73(10) . . ?
C010 P4 C00G 108.83(11) . . ?
C010 P4 C9 109.97(10) . . ?
C010 P4 C01E 108.19(11) . . ?
C00H P3 C2 109.35(10) . . ?
C00Y P3 C00H 107.93(10) . . ?
C00Y P3 C01A 108.44(10) . . ?
C00Y P3 C2 108.54(10) . . ?
C01A P3 C00H 111.22(10) . . ?
C01A P3 C2 111.25(10) . . ?
C00R P2 Os1 114.31(7) . . ?
C00R P2 C00W 99.00(10) . . ?
C00W P2 Os1 119.20(7) . . ?
C017 P2 Os1 114.08(7) . . ?
C017 P2 C00R 105.98(10) . . ?
C017 P2 C00W 102.30(10) . . ?
C00N P1 Os1 109.21(7) . . ?
C00N P1 C00S 105.08(10) . . ?
C00N P1 C00V 105.45(10) . . ?
C00S P1 Os1 120.70(7) . . ?
C00V P1 Os1 116.72(7) . . ?
C00V P1 C00S 98.04(10) . . ?
H00A O00E H00B 104.5 . . ?
H00C O00F H00D 104.5 . . ?
C00K C00G P4 119.09(17) . . ?
C01K C00G P4 120.25(17) . . ?
C01K C00G C00K 120.3(2) . . ?
C00Q C00H P3 120.48(17) . . ?
C014 C00H P3 119.62(17) . . ?
C014 C00H C00Q 119.9(2) . . ?
C00U C00I H00I 120.1 . . ?
C00U C00I C01I 119.9(2) . . ?
C01I C00I H00I 120.1 . . ?
C6 C7 Os1 125.49(15) . . ?
C8 C7 Os1 77.09(13) . . ?
C8 C7 C6 157.4(2) . . ?
C00G C00K H00K 120.3 . . ?
C016 C00K C00G 119.3(2) . . ?
C016 C00K H00K 120.3 . . ?
C7 C6 H6 125.6 . . ?
C7 C6 C5 108.79(19) . . ?
C5 C6 H6 125.6 . . ?
C00V C00M H00M 120.0 . . ?
C00X C00M H00M 120.0 . . ?
C00X C00M C00V 120.0(2) . . ?
C01Y C00N P1 119.63(17) . . ?
C01Y C00N C02B 119.2(2) . . ?
C02B C00N P1 120.80(18) . . ?
Os1 C1 H1 120.5 . . ?
C2 C1 Os1 119.09(15) . . ?
C2 C1 H1 120.5 . . ?
C00X C00P H00P 120.1 . . ?
C024 C00P H00P 120.1 . . ?
C024 C00P C00X 119.9(2) . . ?
C00H C00Q H00Q 120.3 . . ?
C01B C00Q C00H 119.4(2) . . ?
C01B C00Q H00Q 120.3 . . ?
C00U C00R P2 116.17(17) . . ?
C013 C00R P2 124.21(17) . . ?
C013 C00R C00U 119.3(2) . . ?
C012 C00S P1 121.52(17) . . ?
C012 C00S C029 118.9(2) . . ?
C029 C00S P1 118.62(18) . . ?
P4 C9 H9 119.2 . . ?
C8 C9 P4 121.56(16) . . ?
C8 C9 H9 119.2 . . ?
C00I C00U C00R 120.6(2) . . ?
C00I C00U H00U 119.7 . . ?
C00R C00U H00U 119.7 . . ?
C00M C00V P1 118.80(16) . . ?
C00M C00V C025 119.8(2) . . ?
C025 C00V P1 120.91(16) . . ?
C01G C00W P2 124.69(17) . . ?
C01G C00W C01P 118.9(2) . . ?
C01P C00W P2 116.41(17) . . ?
C00M C00X H00X 119.9 . . ?
C00P C00X C00M 120.1(2) . . ?
C00P C00X H00X 119.9 . . ?
C01R C00Y P3 117.47(17) . . ?
C026 C00Y P3 122.01(17) . . ?
C026 C00Y C01R 120.2(2) . . ?
C01G C00Z H00Z 119.8 . . ?
C022 C00Z H00Z 119.8 . . ?
C022 C00Z C01G 120.3(2) . . ?
C01N C010 P4 117.66(17) . . ?
C01V C010 P4 122.34(18) . . ?
C01V C010 C01N 119.9(2) . . ?
C019 C011 H011 120.0 . . ?
C01F C011 H011 120.0 . . ?
C01F C011 C019 120.0(2) . . ?
C00S C012 H012 120.0 . . ?
C01J C012 C00S 120.0(2) . . ?
C01J C012 H012 120.0 . . ?
C00R C013 H013 120.2 . . ?
C023 C013 C00R 119.7(2) . . ?
C023 C013 H013 120.2 . . ?
C00H C014 H014 120.2 . . ?
C01S C014 C00H 119.6(2) . . ?
C01S C014 H014 120.2 . . ?
C2 C3 H3 123.4 . . ?
C4 C3 H3 123.4 . . ?
C4 C3 C2 113.21(19) . . ?
C00K C016 H016 119.9 . . ?
C00K C016 C01Q 120.1(2) . . ?
C01Q C016 H016 119.9 . . ?
C019 C017 P2 120.55(16) . . ?
C019 C017 C01O 118.9(2) . . ?
C01O C017 P2 120.49(16) . . ?
C01F C018 H018 120.1 . . ?
C01F C018 C01O 119.9(2) . . ?
C01O C018 H018 120.1 . . ?
C011 C019 C017 120.4(2) . . ?
C011 C019 H019 119.8 . . ?
C017 C019 H019 119.8 . . ?
C01M C01A P3 118.07(16) . . ?
C02C C01A P3 122.42(17) . . ?
C02C C01A C01M 119.5(2) . . ?
C00Q C01B H01B 119.7 . . ?
C01Z C01B C00Q 120.6(2) . . ?
C01Z C01B H01B 119.7 . . ?
C6 C5 Cl2 122.33(17) . . ?
C6 C5 C4 114.73(19) . . ?
C4 C5 Cl2 122.93(16) . . ?
C1 C2 P3 123.52(16) . . ?
C1 C2 C3 113.65(19) . . ?
C3 C2 P3 122.76(16) . . ?
C020 C01E P4 117.51(19) . . ?
C02J C01E P4 122.29(19) . . ?
C02J C01E C020 120.2(2) . . ?
C011 C01F H01F 119.8 . . ?
C018 C01F C011 120.4(2) . . ?
C018 C01F H01F 119.8 . . ?
C00W C01G C00Z 120.1(2) . . ?
C00W C01G H01G 119.9 . . ?
C00Z C01G H01G 119.9 . . ?
C3 C4 Os1 118.96(15) . . ?
C3 C4 C5 122.90(19) . . ?
C5 C4 Os1 118.10(15) . . ?
C00I C01I H01I 120.0 . . ?
C023 C01I C00I 120.0(2) . . ?
C023 C01I H01I 120.0 . . ?
C012 C01J H01J 119.7 . . ?
C028 C01J C012 120.6(2) . . ?
C028 C01J H01J 119.7 . . ?
C00G C01K H01K 120.3 . . ?
C027 C01K C00G 119.5(2) . . ?
C027 C01K H01K 120.3 . . ?
C01T C01L H01L 119.9 . . ?
C02H C01L H01L 119.9 . . ?
C02H C01L C01T 120.3(2) . . ?
C01A C01M H01M 119.9 . . ?
C01T C01M C01A 120.2(2) . . ?
C01T C01M H01M 119.9 . . ?
C010 C01N H01N 120.0 . . ?
C021 C01N C010 120.0(2) . . ?
C021 C01N H01N 120.0 . . ?
C017 C01O H01O 119.8 . . ?
C018 C01O C017 120.4(2) . . ?
C018 C01O H01O 119.8 . . ?
C00W C01P H01P 119.7 . . ?
C01U C01P C00W 120.6(2) . . ?
C01U C01P H01P 119.7 . . ?
C016 C01Q H01Q 119.7 . . ?
C027 C01Q C016 120.5(2) . . ?
C027 C01Q H01Q 119.7 . . ?
C00Y C01R H01R 120.2 . . ?
C00Y C01R C02M 119.5(2) . . ?
C02M C01R H01R 120.2 . . ?
C014 C01S H01S 119.7 . . ?
C01Z C01S C014 120.5(2) . . ?
C01Z C01S H01S 119.7 . . ?
C01L C01T H01T 120.0 . . ?
C01M C01T C01L 120.0(2) . . ?
C01M C01T H01T 120.0 . . ?
C01P C01U H01U 120.1 . . ?
C022 C01U C01P 119.8(2) . . ?
C022 C01U H01U 120.1 . . ?
C010 C01V H01V 120.3 . . ?
C02D C01V C010 119.5(2) . . ?
C02D C01V H01V 120.3 . . ?
C7 C8 Os1 65.22(12) . . ?
C9 C8 Os1 147.67(16) . . ?
C9 C8 C7 147.1(2) . . ?
C01Y C01X H01X 119.9 . . ?
C02G C01X H01X 119.9 . . ?
C02G C01X C01Y 120.3(3) . . ?
C00N C01Y H01Y 119.8 . . ?
C01X C01Y C00N 120.4(2) . . ?
C01X C01Y H01Y 119.8 . . ?
C01B C01Z H01Z 120.0 . . ?
C01S C01Z C01B 120.0(2) . . ?
C01S C01Z H01Z 120.0 . . ?
C01E C020 H020 119.9 . . ?
C02L C020 C01E 120.3(3) . . ?
C02L C020 H020 119.9 . . ?
C01N C021 H021 120.1 . . ?
C01N C021 C02I 119.8(2) . . ?
C02I C021 H021 120.1 . . ?
C00Z C022 H022 119.9 . . ?
C01U C022 C00Z 120.2(2) . . ?
C01U C022 H022 119.9 . . ?
C013 C023 H023 119.7 . . ?
C01I C023 C013 120.6(2) . . ?
C01I C023 H023 119.7 . . ?
C00P C024 H024 119.8 . . ?
C025 C024 C00P 120.4(2) . . ?
C025 C024 H024 119.8 . . ?
C00V C025 H025 120.1 . . ?
C024 C025 C00V 119.8(2) . . ?
C024 C025 H025 120.1 . . ?
C00Y C026 H026 120.4 . . ?
C02F C026 C00Y 119.3(2) . . ?
C02F C026 H026 120.4 . . ?
C01K C027 H027 119.9 . . ?
C01Q C027 C01K 120.1(2) . . ?
C01Q C027 H027 119.9 . . ?
C01J C028 H028 120.2 . . ?
C01J C028 C02A 119.5(2) . . ?
C02A C028 H028 120.2 . . ?
C00S C029 H029 119.9 . . ?
C02A C029 C00S 120.2(2) . . ?
C02A C029 H029 119.9 . . ?
C028 C02A C029 120.7(2) . . ?
C028 C02A H02A 119.7 . . ?
C029 C02A H02A 119.7 . . ?
C00N C02B H02B 120.2 . . ?
C02E C02B C00N 119.6(2) . . ?
C02E C02B H02B 120.2 . . ?
C01A C02C H02C 120.2 . . ?
C01A C02C C02H 119.5(2) . . ?
C02H C02C H02C 120.2 . . ?
C01V C02D H02D 119.8 . . ?
C02I C02D C01V 120.4(3) . . ?
C02I C02D H02D 119.8 . . ?
C02B C02E H02E 119.8 . . ?
C02G C02E C02B 120.4(2) . . ?
C02G C02E H02E 119.8 . . ?
C026 C02F H02F 119.7 . . ?
C02K C02F C026 120.7(2) . . ?
C02K C02F H02F 119.7 . . ?
C01X C02G H02G 120.0 . . ?
C02E C02G C01X 120.1(2) . . ?
C02E C02G H02G 120.0 . . ?
C01L C02H C02C 120.5(2) . . ?
C01L C02H H02H 119.8 . . ?
C02C C02H H02H 119.8 . . ?
C021 C02I H02I 119.8 . . ?
C02D C02I C021 120.3(2) . . ?
C02D C02I H02I 119.8 . . ?
C01E C02J H02J 120.5 . . ?
C01E C02J C02P 118.9(3) . . ?
C02P C02J H02J 120.5 . . ?
C02F C02K H02K 119.9 . . ?
C02M C02K C02F 120.2(2) . . ?
C02M C02K H02K 119.9 . . ?
C020 C02L H02L 120.3 . . ?
C02O C02L C020 119.4(3) . . ?
C02O C02L H02L 120.3 . . ?
C01R C02M H02M 119.9 . . ?
C02K C02M C01R 120.2(2) . . ?
C02K C02M H02M 119.9 . . ?
Cl0A C02N H02N 109.5 . . ?
Cl0A C02N H02Q 109.5 . . ?
Cl0B C02N Cl0A 110.86(14) . . ?
Cl0B C02N H02N 109.5 . . ?
Cl0B C02N H02Q 109.5 . . ?
H02N C02N H02Q 108.1 . . ?
C02L C02O H02O 119.5 . . ?
C02L C02O C02P 121.0(3) . . ?
C02P C02O H02O 119.5 . . ?
C02J C02P H02P 119.9 . . ?
C02O C02P C02J 120.2(3) . . ?
C02O C02P H02P 119.9 . . ?
Cl0C C02Q Cl0D 112.95(19) . . ?
Cl0C C02Q H02R 109.0 . . ?
Cl0C C02Q H02S 109.0 . . ?
Cl0D C02Q H02R 109.0 . . ?
Cl0D C02Q H02S 109.0 . . ?
H02R C02Q H02S 107.8 . . ?
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
Os1 Cl1 2.4890(5) . ?
Os1 P2 2.4387(5) . ?
Os1 P1 2.4332(5) . ?
Os1 C7 2.009(2) . ?
Os1 C1 2.054(2) . ?
Os1 C4 2.077(2) . ?
Os1 C8 2.156(2) . ?
Cl2 C5 1.720(2) . ?
P4 C00G 1.793(2) . ?
P4 C9 1.785(2) . ?
P4 C010 1.784(2) . ?
P4 C01E 1.797(2) . ?
P3 C00H 1.802(2) . ?
P3 C00Y 1.796(2) . ?
P3 C01A 1.799(2) . ?
P3 C2 1.810(2) . ?
P2 C00R 1.828(2) . ?
P2 C00W 1.832(2) . ?
P2 C017 1.824(2) . ?
P1 C00N 1.819(2) . ?
P1 C00S 1.830(2) . ?
P1 C00V 1.827(2) . ?
Cl0A C02N 1.770(3) . ?
Cl0B C02N 1.765(3) . ?
Cl0C C02Q 1.746(4) . ?
Cl0D C02Q 1.776(5) . ?
O00E H00A 0.8501 . ?
O00E H00B 0.8501 . ?
O00F H00C 0.8498 . ?
O00F H00D 0.8503 . ?
C00G C00K 1.399(3) . ?
C00G C01K 1.399(3) . ?
C00H C00Q 1.405(3) . ?
C00H C014 1.403(3) . ?
C00I H00I 0.9500 . ?
C00I C00U 1.384(3) . ?
C00I C01I 1.389(4) . ?
C7 C6 1.385(3) . ?
C7 C8 1.352(3) . ?
C00K H00K 0.9500 . ?
C00K C016 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.392(3) . ?
C00M C00X 1.391(3) . ?
C00N C01Y 1.397(3) . ?
C00N C02B 1.399(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(3) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.390(3) . ?
C00P C024 1.389(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01B 1.390(3) . ?
C00R C00U 1.399(3) . ?
C00R C013 1.395(3) . ?
C00S C012 1.397(3) . ?
C00S C029 1.404(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.340(3) . ?
C00U H00U 0.9500 . ?
C00V C025 1.399(3) . ?
C00W C01G 1.390(3) . ?
C00W C01P 1.406(3) . ?
C00X H00X 0.9500 . ?
C00Y C01R 1.396(3) . ?
C00Y C026 1.393(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01G 1.394(3) . ?
C00Z C022 1.387(4) . ?
C010 C01N 1.400(3) . ?
C010 C01V 1.395(3) . ?
C011 H011 0.9500 . ?
C011 C019 1.392(3) . ?
C011 C01F 1.385(4) . ?
C012 H012 0.9500 . ?
C012 C01J 1.395(3) . ?
C013 H013 0.9500 . ?
C013 C023 1.394(3) . ?
C014 H014 0.9500 . ?
C014 C01S 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(3) . ?
C3 C4 1.381(3) . ?
C016 H016 0.9500 . ?
C016 C01Q 1.391(4) . ?
C017 C019 1.398(3) . ?
C017 C01O 1.402(3) . ?
C018 H018 0.9500 . ?
C018 C01F 1.383(4) . ?
C018 C01O 1.393(3) . ?
C019 H019 0.9500 . ?
C01A C01M 1.403(3) . ?
C01A C02C 1.395(3) . ?
C01B H01B 0.9500 . ?
C01B C01Z 1.388(4) . ?
C5 C4 1.417(3) . ?
C01E C020 1.401(3) . ?
C01E C02J 1.381(3) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C023 1.384(3) . ?
C01J H01J 0.9500 . ?
C01J C028 1.384(4) . ?
C01K H01K 0.9500 . ?
C01K C027 1.391(3) . ?
C01L H01L 0.9500 . ?
C01L C01T 1.385(3) . ?
C01L C02H 1.381(4) . ?
C01M H01M 0.9500 . ?
C01M C01T 1.385(3) . ?
C01N H01N 0.9500 . ?
C01N C021 1.382(3) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01U 1.389(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C027 1.381(4) . ?
C01R H01R 0.9500 . ?
C01R C02M 1.398(3) . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.387(4) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C022 1.381(4) . ?
C01V H01V 0.9500 . ?
C01V C02D 1.388(4) . ?
C01X H01X 0.9500 . ?
C01X C01Y 1.386(3) . ?
C01X C02G 1.380(4) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02L 1.382(4) . ?
C021 H021 0.9500 . ?
C021 C02I 1.391(4) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C025 1.385(3) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02F 1.392(3) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02A 1.385(4) . ?
C029 H029 0.9500 . ?
C029 C02A 1.386(3) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02E 1.397(4) . ?
C02C H02C 0.9500 . ?
C02C C02H 1.396(3) . ?
C02D H02D 0.9500 . ?
C02D C02I 1.383(4) . ?
C02E H02E 0.9500 . ?
C02E C02G 1.380(4) . ?
C02F H02F 0.9500 . ?
C02F C02K 1.383(4) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02P 1.403(4) . ?
C02K H02K 0.9500 . ?
C02K C02M 1.377(4) . ?
C02L H02L 0.9500 . ?
C02L C02O 1.376(5) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9900 . ?
C02N H02Q 0.9900 . ?
C02O H02O 0.9500 . ?
C02O C02P 1.378(5) . ?
C02P H02P 0.9500 . ?
C02Q H02R 0.9900 . ?
C02Q H02S 0.9900 . ?
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
Os1 P2 C00R C00U 57.06(18) . . . . ?
Os1 P2 C00R C013 -129.16(17) . . . . ?
Os1 P2 C00W C01G 9.8(2) . . . . ?
Os1 P2 C00W C01P -171.37(14) . . . . ?
Os1 P2 C017 C019 -106.31(16) . . . . ?
Os1 P2 C017 C01O 70.16(18) . . . . ?
Os1 P1 C00N C01Y -81.89(18) . . . . ?
Os1 P1 C00N C02B 90.98(18) . . . . ?
Os1 P1 C00S C012 32.6(2) . . . . ?
Os1 P1 C00S C029 -158.94(16) . . . . ?
Os1 P1 C00V C00M -41.01(19) . . . . ?
Os1 P1 C00V C025 147.17(16) . . . . ?
Os1 C7 C6 C5 0.9(3) . . . . ?
Os1 C7 C8 C9 180.0(4) . . . . ?
Os1 C1 C2 P3 -175.84(10) . . . . ?
Os1 C1 C2 C3 1.2(2) . . . . ?
Cl2 C5 C4 Os1 -179.99(11) . . . . ?
Cl2 C5 C4 C3 -2.2(3) . . . . ?
P4 C00G C00K C016 -171.52(19) . . . . ?
P4 C00G C01K C027 173.41(18) . . . . ?
P4 C9 C8 Os1 -176.00(18) . . . . ?
P4 C9 C8 C7 4.1(5) . . . . ?
P4 C010 C01N C021 -178.34(19) . . . . ?
P4 C010 C01V C02D 177.8(2) . . . . ?
P4 C01E C020 C02L -177.2(2) . . . . ?
P4 C01E C02J C02P 178.7(2) . . . . ?
P3 C00H C00Q C01B -178.02(17) . . . . ?
P3 C00H C014 C01S 179.38(17) . . . . ?
P3 C00Y C01R C02M -172.77(19) . . . . ?
P3 C00Y C026 C02F 172.84(19) . . . . ?
P3 C01A C01M C01T -178.09(18) . . . . ?
P3 C01A C02C C02H 179.36(19) . . . . ?
P2 C00R C00U C00I 174.03(18) . . . . ?
P2 C00R C013 C023 -173.69(18) . . . . ?
P2 C00W C01G C00Z 179.06(18) . . . . ?
P2 C00W C01P C01U -178.22(19) . . . . ?
P2 C017 C019 C011 175.72(17) . . . . ?
P2 C017 C01O C018 -176.82(17) . . . . ?
P1 C00N C01Y C01X 174.06(18) . . . . ?
P1 C00N C02B C02E -173.28(17) . . . . ?
P1 C00S C012 C01J 166.87(17) . . . . ?
P1 C00S C029 C02A -168.5(2) . . . . ?
P1 C00V C025 C024 174.43(18) . . . . ?
C00G P4 C9 C8 -151.06(18) . . . . ?
C00G P4 C010 C01N 71.5(2) . . . . ?
C00G P4 C010 C01V -105.4(2) . . . . ?
C00G P4 C01E C020 177.11(18) . . . . ?
C00G P4 C01E C02J -1.1(2) . . . . ?
C00G C00K C016 C01Q -2.2(4) . . . . ?
C00G C01K C027 C01Q -1.7(4) . . . . ?
C00H P3 C00Y C01R 79.77(19) . . . . ?
C00H P3 C00Y C026 -93.5(2) . . . . ?
C00H P3 C01A C01M 161.04(17) . . . . ?
C00H P3 C01A C02C -18.7(2) . . . . ?
C00H P3 C2 C1 -170.32(17) . . . . ?
C00H P3 C2 C3 12.9(2) . . . . ?
C00H C00Q C01B C01Z -1.7(4) . . . . ?
C00H C014 C01S C01Z -1.0(4) . . . . ?
C00I C01I C023 C013 -0.1(4) . . . . ?
C7 C6 C5 Cl2 179.50(15) . . . . ?
C7 C6 C5 C4 -0.5(3) . . . . ?
C00K C00G C01K C027 0.2(3) . . . . ?
C00K C016 C01Q C027 0.7(4) . . . . ?
C6 C7 C8 Os1 -177.8(5) . . . . ?
C6 C7 C8 C9 2.2(8) . . . . ?
C6 C5 C4 Os1 0.1(2) . . . . ?
C6 C5 C4 C3 177.8(2) . . . . ?
C00M C00V C025 C024 2.7(3) . . . . ?
C00N P1 C00S C012 156.38(18) . . . . ?
C00N P1 C00S C029 -35.1(2) . . . . ?
C00N P1 C00V C00M -162.42(17) . . . . ?
C00N P1 C00V C025 25.8(2) . . . . ?
C00N C02B C02E C02G -0.4(4) . . . . ?
C00P C024 C025 C00V -0.7(4) . . . . ?
C00Q C00H C014 C01S -0.2(3) . . . . ?
C00Q C01B C01Z C01S 0.4(4) . . . . ?
C00R P2 C00W C01G 134.3(2) . . . . ?
C00R P2 C00W C01P -46.89(19) . . . . ?
C00R P2 C017 C019 127.03(17) . . . . ?
C00R P2 C017 C01O -56.49(19) . . . . ?
C00R C013 C023 C01I 0.2(4) . . . . ?
C00S P1 C00N C01Y 147.28(18) . . . . ?
C00S P1 C00N C02B -39.9(2) . . . . ?
C00S P1 C00V C00M 89.42(18) . . . . ?
C00S P1 C00V C025 -82.4(2) . . . . ?
C00S C012 C01J C028 1.1(3) . . . . ?
C00S C029 C02A C028 1.6(4) . . . . ?
C9 P4 C00G C00K -51.2(2) . . . . ?
C9 P4 C00G C01K 135.50(18) . . . . ?
C9 P4 C010 C01N -50.1(2) . . . . ?
C9 P4 C010 C01V 133.0(2) . . . . ?
C9 P4 C01E C020 -61.3(2) . . . . ?
C9 P4 C01E C02J 120.5(2) . . . . ?
C00U C00I C01I C023 0.0(4) . . . . ?
C00U C00R C013 C023 -0.1(3) . . . . ?
C00V P1 C00N C01Y 44.3(2) . . . . ?
C00V P1 C00N C02B -142.84(18) . . . . ?
C00V P1 C00S C012 -95.15(19) . . . . ?
C00V P1 C00S C029 73.3(2) . . . . ?
C00V C00M C00X C00P 0.2(3) . . . . ?
C00W P2 C00R C00U -70.78(18) . . . . ?
C00W P2 C00R C013 103.0(2) . . . . ?
C00W P2 C017 C019 23.80(19) . . . . ?
C00W P2 C017 C01O -159.72(17) . . . . ?
C00W C01P C01U C022 -1.3(4) . . . . ?
C00X C00M C00V P1 -174.36(17) . . . . ?
C00X C00M C00V C025 -2.4(3) . . . . ?
C00X C00P C024 C025 -1.6(4) . . . . ?
C00Y P3 C00H C00Q 178.13(17) . . . . ?
C00Y P3 C00H C014 -1.5(2) . . . . ?
C00Y P3 C01A C01M 42.5(2) . . . . ?
C00Y P3 C01A C02C -137.25(19) . . . . ?
C00Y P3 C2 C1 -52.8(2) . . . . ?
C00Y P3 C2 C3 130.41(18) . . . . ?
C00Y C01R C02M C02K -0.3(4) . . . . ?
C00Y C026 C02F C02K -0.5(4) . . . . ?
C010 P4 C00G C00K -172.31(18) . . . . ?
C010 P4 C00G C01K 14.4(2) . . . . ?
C010 P4 C9 C8 -30.7(2) . . . . ?
C010 P4 C01E C020 59.9(2) . . . . ?
C010 P4 C01E C02J -118.3(2) . . . . ?
C010 C01N C021 C02I 0.8(4) . . . . ?
C010 C01V C02D C02I 0.0(4) . . . . ?
C012 C00S C029 C02A 0.3(4) . . . . ?
C012 C01J C028 C02A 0.8(4) . . . . ?
C013 C00R C00U C00I -0.1(3) . . . . ?
C014 C00H C00Q C01B 1.6(3) . . . . ?
C014 C01S C01Z C01B 1.0(4) . . . . ?
C016 C01Q C027 C01K 1.2(4) . . . . ?
C017 P2 C00R C00U -176.42(17) . . . . ?
C017 P2 C00R C013 -2.6(2) . . . . ?
C017 P2 C00W C01G -117.1(2) . . . . ?
C017 P2 C00W C01P 61.75(19) . . . . ?
C019 C011 C01F C018 -0.3(4) . . . . ?
C019 C017 C01O C018 -0.3(3) . . . . ?
C01A P3 C00H C00Q 59.3(2) . . . . ?
C01A P3 C00H C014 -120.34(18) . . . . ?
C01A P3 C00Y C01R -159.63(17) . . . . ?
C01A P3 C00Y C026 27.1(2) . . . . ?
C01A P3 C2 C1 66.4(2) . . . . ?
C01A P3 C2 C3 -110.35(18) . . . . ?
C01A C01M C01T C01L -1.7(3) . . . . ?
C01A C02C C02H C01L -0.9(4) . . . . ?
C2 P3 C00H C00Q -64.0(2) . . . . ?
C2 P3 C00H C014 116.40(18) . . . . ?
C2 P3 C00Y C01R -38.6(2) . . . . ?
C2 P3 C00Y C026 148.12(19) . . . . ?
C2 P3 C01A C01M -76.79(19) . . . . ?
C2 P3 C01A C02C 103.5(2) . . . . ?
C2 C3 C4 Os1 2.4(2) . . . . ?
C2 C3 C4 C5 -175.34(19) . . . . ?
C01E P4 C00G C00K 70.9(2) . . . . ?
C01E P4 C00G C01K -102.3(2) . . . . ?
C01E P4 C9 C8 89.5(2) . . . . ?
C01E P4 C010 C01N -172.37(18) . . . . ?
C01E P4 C010 C01V 10.7(2) . . . . ?
C01E C020 C02L C02O -2.0(4) . . . . ?
C01E C02J C02P C02O -1.0(4) . . . . ?
C01F C011 C019 C017 1.1(3) . . . . ?
C01F C018 C01O C017 1.1(3) . . . . ?
C01G C00W C01P C01U 0.7(3) . . . . ?
C01G C00Z C022 C01U -0.1(4) . . . . ?
C4 C3 C2 P3 174.83(15) . . . . ?
C4 C3 C2 C1 -2.2(3) . . . . ?
C01I C00I C00U C00R 0.1(4) . . . . ?
C01J C028 C02A C029 -2.1(4) . . . . ?
C01K C00G C00K C016 1.7(3) . . . . ?
C01M C01A C02C C02H -0.4(4) . . . . ?
C01N C010 C01V C02D 1.0(4) . . . . ?
C01N C021 C02I C02D 0.2(4) . . . . ?
C01O C017 C019 C011 -0.8(3) . . . . ?
C01O C018 C01F C011 -0.8(4) . . . . ?
C01P C00W C01G C00Z 0.2(3) . . . . ?
C01P C01U C022 C00Z 1.0(4) . . . . ?
C01R C00Y C026 C02F -0.2(3) . . . . ?
C01T C01L C02H C02C 0.8(4) . . . . ?
C01V C010 C01N C021 -1.4(4) . . . . ?
C01V C02D C02I C021 -0.6(5) . . . . ?
C8 C7 C6 C5 178.3(5) . . . . ?
C01Y C00N C02B C02E -0.4(3) . . . . ?
C01Y C01X C02G C02E 0.2(4) . . . . ?
C020 C01E C02J C02P 0.5(4) . . . . ?
C020 C02L C02O C02P 1.5(4) . . . . ?
C022 C00Z C01G C00W -0.6(4) . . . . ?
C024 C00P C00X C00M 1.8(4) . . . . ?
C026 C00Y C01R C02M 0.6(3) . . . . ?
C026 C02F C02K C02M 0.8(4) . . . . ?
C029 C00S C012 C01J -1.6(3) . . . . ?
C02B C00N C01Y C01X 1.1(3) . . . . ?
C02B C02E C02G C01X 0.5(4) . . . . ?
C02C C01A C01M C01T 1.7(3) . . . . ?
C02F C02K C02M C01R -0.4(4) . . . . ?
C02G C01X C01Y C00N -1.0(4) . . . . ?
C02H C01L C01T C01M 0.5(4) . . . . ?
C02J C01E C020 C02L 1.0(4) . . . . ?
C02L C02O C02P C02J 0.0(5) . . . . ?
