#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:11:34 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568944.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_1568944
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         'C63 H52 Cl2 O Os P3, C H2 Cl2, B F4'
_chemical_formula_sum            'C64 H54 B Cl4 F4 O Os P3'
_chemical_formula_weight         1350.79
_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             2022-09-20
_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                102.3440(10)
_cell_angle_beta                 99.8500(10)
_cell_angle_gamma                97.6070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.15200(10)
_cell_length_b                   12.5705(2)
_cell_length_c                   23.1569(3)
_cell_measurement_reflns_used    35042
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      74.2210
_cell_measurement_theta_min      4.5130
_cell_volume                     2800.15(7)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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  ω     30.00  56.00   0.50    0.08    --   62.00  80.00-154.74   52
  2  ω     38.00  66.00   0.50    0.08    --   70.00  80.00-149.85   56
  3  ω    127.00 171.00   0.50    0.30    --  107.76  77.00  30.00   88
  4  ω     89.00 172.00   0.50    0.30    --  107.76  77.00  60.00  166
  5  ω     77.00 112.00   0.50    0.30    --  107.76  77.00  30.00   70
  6  ω     79.00 110.00   0.50    0.30    --  107.76  77.00   0.00   62
  7  ω    113.00 177.00   0.50    0.30    --  107.76  77.00   0.00  128
  8  ω     78.00 176.00   0.50    0.30    --  107.76  77.00 120.00  196
  9  ω     77.00 178.00   0.50    0.30    --  107.76  77.00 150.00  202
 10  ω     87.00 147.00   0.50    0.30    --  107.76  61.00  30.00  120
 11  ω     90.00 177.00   0.50    0.30    --  107.76  61.00  90.00  174
 12  ω     78.00 148.00   0.50    0.30    --  107.76  77.00 -90.00  140
 13  ω     83.00 113.00   0.50    0.30    --  107.76  61.00-150.00   60
 14  ω    130.00 160.00   0.50    0.30    --  107.76  61.00-150.00   60
 15  ω     84.00 143.00   0.50    0.30    --  107.76  61.00 -90.00  118
 16  ω     32.00  60.00   0.50    0.08    --   43.10  38.00 -90.00   56
 17  ω     81.00 178.00   0.50    0.30    --  107.76  30.00-120.00  194
 18  ω     87.00 177.00   0.50    0.30    --  107.76  45.00 -30.00  180
 19  ω    113.00 156.00   0.50    0.30    --  107.76  45.00 150.00   86
 20  ω     83.00 108.00   0.50    0.30    --  107.76  45.00 150.00   50
 21  ω     21.00  90.00   0.50    0.08    --   43.10  38.00 150.00  138
 22  ω    108.00 161.00   0.50    0.30    --  107.76 110.00 -33.00  106
 23  ω     29.00  64.00   0.50    0.08    --   62.00  83.00 -60.68   70
 24  ω     19.00  45.00   0.50    0.08    --   54.00  88.00-117.04   52
 25  ω     16.00  41.00   0.50    0.08    --   54.00  92.00 -31.45   50
 26  ω     29.00  55.00   0.50    0.08    --   62.00  83.00 -17.93   52
 27  ω     30.00  64.00   0.50    0.08    --   62.00  81.00-103.73   68
 28  ω     17.00  42.00   0.50    0.08    --   54.00  90.00 159.74   50
 29  ω     29.00  56.00   0.50    0.08    --   62.00  82.00 169.59   54
 30  ω     64.00  91.00   0.50    0.08    --   62.00  82.00 169.59   54
 31  ω     42.00  67.00   0.50    0.08    --   74.00  81.00 116.75   50
 32  ω     15.00  41.00   0.50    0.08    --   50.00  88.00  84.62   52
 33  ω      7.00  32.00   0.50    0.08    --   42.00  89.00 171.89   50
 34  ω      2.00  27.00   0.50    0.08    --   42.00  97.00 129.09   50
 35  ω     -4.00  24.00   0.50    0.08    --   38.00 100.00 -36.00   56
 36  ω    -66.00  31.00   0.50    0.08    --  -43.10  57.00  60.00  194
 37  ω    -49.00 -24.00   0.50    0.30    --  -90.25 110.00 -33.00   50
 38  ω    -84.00 -31.00   0.50    0.08    --  -43.10 110.00 -33.00  106
 39  ω    -26.00   2.00   0.50    0.08    --  -43.10 110.00 -33.00   56
 40  ω     78.00 105.00   0.50    0.30    --  107.76 -77.00 -30.00   54
 41  ω     42.00  69.00   0.50    0.30    --  107.76 -61.00 -90.00   54
 42  ω     34.00  90.00   0.50    0.30    --  107.76 -77.00-150.00  112
 43  ω     35.00  69.00   0.50    0.30    --  107.76 -77.00 -30.00   68
 44  ω     35.00  70.00   0.50    0.30    --  107.76 -61.00  30.00   70
 45  ω     34.00  65.00   0.50    0.30    --  107.76 -61.00  90.00   62
 46  ω     34.00  70.00   0.50    0.30    --  107.76 -61.00 150.00   72
 47  ω     36.00  99.00   0.50    0.08    --   43.10-125.00 150.00  126
 48  ω     34.00 113.00   0.50    0.30    --  107.76-125.00 120.00  158
 49  ω     90.00 116.00   0.50    0.30    --  107.76-125.00 -30.00   52
 50  ω     34.00 109.00   0.50    0.30    --  107.76-125.00-180.00  150
 51  ω     34.00 117.00   0.50    0.30    --  107.76-125.00-150.00  166
 52  ω     21.00  63.00   0.50    0.08    --   43.10-110.00-128.00   84
 53  ω     37.00  68.00   0.50    0.30    --  107.76-125.00 -30.00   62
 54  ω     67.00 111.00   0.50    0.30    --  107.76-110.00-128.00   88
 55  ω     49.00 108.00   0.50    0.30    --  107.76 -94.00 -90.00  118
 56  ω     44.00 103.00   0.50    0.30    --  107.76 -94.00 -30.00  118
 57  ω     44.00  80.00   0.50    0.30    --  107.76 -94.00  60.00   72
 58  ω     35.00  78.00   0.50    0.30    --  107.76-125.00  60.00   86
 59  ω     87.00 114.00   0.50    0.30    --  107.76-125.00  60.00   54
 60  ω     69.00  94.00   0.50    0.30    --  107.76-125.00 150.00   50
 61  ω    -75.00 -20.00   0.50    0.08    --  -43.10 -57.00 -60.00  110
 62  ω    -83.00 -20.00   0.50    0.08    --  -43.10 -57.00  30.00  126
 63  ω    -57.00 -20.00   0.50    0.08    --  -43.10 -57.00  90.00   74
 64  ω    -59.00 -19.00   0.50    0.08    --  -43.10 -38.00  60.00   80
 65  ω   -121.00 -76.00   0.50    0.08    --  -43.10 -38.00  60.00   90
 66  ω   -116.00 -86.00   0.50    0.08    --  -43.10 -57.00  30.00   60
 67  ω   -117.00 -78.00   0.50    0.08    --  -43.10 -57.00 -60.00   78
 68  ω   -132.00-105.00   0.50    0.30    --  -90.25 -69.00   1.81   54
 69  ω   -134.00-108.00   0.50    0.08    --  -66.00 -79.00 -47.78   52
 70  ω    -66.00 -34.00   0.50    0.08    --  -66.00 -79.00 -47.78   64
 71  ω   -120.00 -95.00   0.50    0.08    --  -66.00 -79.00  26.57   50
 72  ω    -78.00 -50.00   0.50    0.30    --  -82.00 -79.00  78.72   56
 73  ω    -74.00 -34.00   0.50    0.08    --  -66.00 -79.00  26.57   80
 74  ω    -73.00 -47.00   0.50    0.30    --  -78.00 -78.00  54.61   52
 75  ω    -73.00 -46.00   0.50    0.30    --  -78.00 -79.00 146.18   54
 76  ω    -69.00 -43.00   0.50    0.30    --  -74.00 -78.00 159.28   52
 77  ω   -102.00 -58.00   0.50    0.30    --  -90.25 -80.00 167.75   88
 78  ω   -138.00-105.00   0.50    0.30    --  -90.25 -80.00 167.75   66
 79  ω   -165.00 -97.00   0.50    0.30    --  -90.25 -77.00  30.00  136
 80  ω    -67.00 -35.00   0.50    0.08    --  -66.00 -78.00  -8.18   64
 81  ω    -85.00 -59.00   0.50    0.30    --  -90.25 -77.00  50.02   52
 82  ω    -84.00 -59.00   0.50    0.30    --  -90.25 -77.00   0.00   50
 83  ω    -89.00 -59.00   0.50    0.30    --  -90.25 -77.00  30.00   60
 84  ω   -140.00-101.00   0.50    0.30    --  -90.25 -77.00   0.00   78
 85  ω   -149.00-123.00   0.50    0.30    --  -90.25 -77.00  50.02   52
 86  ω   -155.00-129.00   0.50    0.30    --  -82.00 -76.00 116.52   52
 87  ω    -73.00 -48.00   0.50    0.30    --  -78.00 -76.00  29.56   50
 88  ω   -141.00-115.00   0.50    0.08    --  -66.00 -78.00  -8.18   52
 89  ω   -155.00-129.00   0.50    0.30    --  -90.25 -76.00  -7.79   52
 90  ω   -141.00 -61.00   0.50    0.30    --  -90.25 -77.00-120.00  160
 91  ω    -86.00 -59.00   0.50    0.30    --  -90.25 -77.00-180.00   54
 92  ω    -71.00 -44.00   0.50    0.30    --  -74.00 -76.00-138.37   54
 93  ω    -96.00 -60.00   0.50    0.30    --  -90.25 -75.00-107.76   72
 94  ω    -88.00 -55.00   0.50    0.30    --  -86.00 -76.00 -93.71   66
 95  ω   -102.00 -60.00   0.50    0.30    --  -90.25 -75.00 -88.83   84
 96  ω    -94.00 -64.00   0.50    0.30    --  -90.25 -75.00-139.99   60
 97  ω   -157.00-130.00   0.50    0.30    --  -90.25 -75.00-107.76   54
 98  ω   -104.00 -60.00   0.50    0.30    --  -90.25 -74.00 -48.30   88
 99  ω    -70.00 -45.00   0.50    0.30    --  -74.00 -71.00 -50.16   50
100  ω   -100.00 -60.00   0.50    0.30    --  -90.25 -76.00  -7.79   80
101  ω   -108.00 -61.00   0.50    0.30    --  -90.25 -75.00  80.24   94
102  ω    -77.00 -51.00   0.50    0.30    --  -82.00 -76.00 116.52   52
103  ω    -87.00 -62.00   0.50    0.30    --  -90.25 -71.00  57.85   50
104  ω    -71.00 -46.00   0.50    0.30    --  -74.00 -70.00 -20.52   50
105  ω    -89.00 -63.00   0.50    0.30    --  -90.25 -69.00   1.81   52
106  ω   -155.00-128.00   0.50    0.30    --  -90.25 -74.00 -48.30   54
107  ω    -99.00 -70.00   0.50    0.08    --  -43.10-125.00  30.00   58
108  ω   -148.00-123.00   0.50    0.30    --  -90.25-110.00-128.00   50
109  ω    -74.00 -48.00   0.50    0.30    --  -82.00 -83.00-141.40   52
110  ω    -73.00 -48.00   0.50    0.30    --  -82.00 -83.00-162.68   50
111  ω    -77.00 -48.00   0.50    0.30    --  -82.00 -83.00 -47.55   58
112  ω   -132.00 -57.00   0.50    0.30    --  -90.25 -83.00 -12.14  150
113  ω    -57.00 -32.00   0.50    0.08    --  -66.00 -83.00  70.43   50
114  ω    -82.00 -57.00   0.50    0.30    --  -90.25 -82.00 110.49   50
115  ω   -152.00-100.00   0.50    0.30    --  -90.25 -81.00 144.18  104
116  ω   -152.00-114.00   0.50    0.30    --  -90.25 -82.00 110.49   76
117  ω   -130.00-105.00   0.50    0.08    --  -62.00 -81.00  97.58   50
118  ω    -82.00 -57.00   0.50    0.30    --  -90.25 -81.00 144.18   50
119  ω    -54.00 -29.00   0.50    0.08    --  -62.00 -81.00  97.58   50
120  ω    -82.00 -57.00   0.50    0.30    --  -90.25 -81.00 -64.39   50
;
_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      -0.1262204000
_diffrn_orient_matrix_UB_12      -0.0898944000
_diffrn_orient_matrix_UB_13      -0.0102290000
_diffrn_orient_matrix_UB_21      0.0333132000
_diffrn_orient_matrix_UB_22      -0.0018045000
_diffrn_orient_matrix_UB_23      0.0671970000
_diffrn_orient_matrix_UB_31      -0.0862269000
_diffrn_orient_matrix_UB_32      0.0903039000
_diffrn_orient_matrix_UB_33      0.0149355000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.495
_diffrn_reflns_theta_max         62.495
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.337
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0550
_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)+(0.0819P)²+10.9656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8386
_reflns_number_total             8941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01491f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1568944--1568946.cif.'
_cod_database_code               1568944
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C63 H52Cl2OOsP3CH2Cl2BF4'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
C01O \\sim C01V \\sim C024 \\sim C023 \\sim C025 \\sim C01X: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(Cl00) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(Cl07) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cl00, C026, Cl07
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01O, C01V, C024, C023, C025, C01X
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H3B)=Sof(O01Q)=Sof(H01Q)=1-FVAR(1)
 Sof(H3A)=Sof(O1)=Sof(H1A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3(H3B), C3(H3A)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C026(H02A,H02B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00O(H00O), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C015(H015), C7(H7), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
  C6(H6), C01E(H01E), C01F(H01F), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01V(H01V), C024(H024), C023(H023), C025(H025),
 C01X(H01X), C01P(H01P), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022)
5.d Fitted hexagon refined as free rotating group:
 C01O(C01V,C024,C023,C025,C01X)
5.e Idealised tetrahedral OH refined as rotating group:
 O01Q(H01Q), O1(H1A)
;
_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 4.922
_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
Os1 Os 0.24751(2) 0.20589(2) 0.64946(2) 0.02799(13) Uani 1 1 d . . . . .
Cl1 Cl 0.48214(14) 0.22282(12) 0.63022(7) 0.0328(3) Uani 1 1 d . . . . .
P2 P 0.24005(15) 0.01478(12) 0.65786(7) 0.0309(3) Uani 1 1 d . . . . .
P1 P 0.26342(14) 0.39404(12) 0.63633(7) 0.0290(3) Uani 1 1 d . . . . .
P3 P 0.37455(17) 0.34460(14) 0.86148(7) 0.0371(4) Uani 1 1 d . . . . .
Cl2 Cl -0.15414(19) 0.2275(2) 0.72678(10) 0.0703(6) Uani 1 1 d . . . . .
Cl07 Cl 1.2440(3) 0.8779(3) 1.05903(15) 0.1077(10) Uani 1 1 d . U . . .
Cl00 Cl 0.9740(4) 0.7523(4) 1.0501(3) 0.1491(16) Uani 1 1 d . U . . .
C009 C 0.2781(6) -0.0881(5) 0.5957(3) 0.0333(13) Uani 1 1 d . . . . .
C1 C 0.3545(6) 0.2637(5) 0.7381(2) 0.0281(12) Uani 1 1 d . . . . .
H1 H 0.4507 0.2717 0.7464 0.034 Uiso 1 1 calc R U . . .
C00B C 0.3539(7) -0.0132(5) 0.7208(3) 0.0339(13) Uani 1 1 d . . . . .
C00C C 0.2492(6) 0.3978(5) 0.5568(3) 0.0317(13) Uani 1 1 d . . . . .
C00D C 0.4144(6) 0.4999(5) 0.6698(3) 0.0356(14) Uani 1 1 d . . . . .
C00E C 0.1307(6) 0.4028(5) 0.5187(3) 0.0364(14) Uani 1 1 d . . . . .
H00E H 0.0500 0.4075 0.5339 0.044 Uiso 1 1 calc R U . . .
C00F C 0.3425(7) -0.2448(6) 0.5048(3) 0.0421(16) Uani 1 1 d . . . . .
H00F H 0.3627 -0.2976 0.4731 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2903(6) 0.2901(5) 0.7839(3) 0.0336(13) Uani 1 1 d . . . . .
C00H C 0.3787(7) -0.0588(5) 0.5652(3) 0.0390(15) Uani 1 1 d . . . . .
H00H H 0.4259 0.0153 0.5754 0.047 Uiso 1 1 calc R U . . .
C00I C 0.4205(7) 0.5965(6) 0.6484(3) 0.0428(15) Uani 1 1 d . . . . .
H00I H 0.3551 0.5991 0.6143 0.051 Uiso 1 1 calc R U . . .
C00J C 0.5126(6) 0.4967(6) 0.7176(3) 0.0382(14) Uani 1 1 d . . . . .
H00J H 0.5117 0.4312 0.7319 0.046 Uiso 1 1 calc R U . . .
F00K F 0.9017(7) 0.7242(6) 0.8346(4) 0.128(3) Uani 1 1 d . . . . .
C4 C 0.0966(7) 0.2225(5) 0.6972(3) 0.0393(15) Uani 1 1 d . . . . .
C00M C 0.1336(6) 0.4684(6) 0.6629(3) 0.0380(15) Uani 1 1 d . . . . .
C00N C 0.3755(8) 0.2440(6) 0.9061(3) 0.0462(17) Uani 1 1 d . . . . .
C00O C 0.3161(7) -0.0956(6) 0.7492(3) 0.0463(17) Uani 1 1 d . . . . .
H00O H 0.2257 -0.1354 0.7384 0.056 Uiso 1 1 calc R U . . .
C00P C 0.5814(7) 0.0167(6) 0.7793(3) 0.0452(16) Uani 1 1 d . . . . .
H00P H 0.6727 0.0545 0.7894 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0876(8) 0.1579(6) 0.5758(3) 0.0472(18) Uani 1 1 d . . . . .
C00R C 0.1282(7) 0.4009(5) 0.4581(3) 0.0400(15) Uani 1 1 d . . . . .
H00R H 0.0465 0.4054 0.4324 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1941(7) 0.1407(6) 0.5504(3) 0.0418(16) Uani 1 1 d . . . . .
H9A H 0.2211 0.1914 0.5254 0.050 Uiso 1 1 calc R U . . .
H9B H 0.2028 0.0629 0.5344 0.050 Uiso 1 1 calc R U . . .
C00T C 0.3661(7) 0.3894(6) 0.5329(3) 0.0409(15) Uani 1 1 d . . . . .
H00T H 0.4485 0.3858 0.5583 0.049 Uiso 1 1 calc R U . . .
C00U C 0.4890(7) 0.0427(6) 0.7361(3) 0.0405(15) Uani 1 1 d . . . . .
H00U H 0.5165 0.0985 0.7165 0.049 Uiso 1 1 calc R U . . .
C00V C -0.0026(7) 0.4209(6) 0.6423(3) 0.0429(16) Uani 1 1 d . . . . .
H00V H -0.0277 0.3537 0.6120 0.051 Uiso 1 1 calc R U . . .
C00W C 0.2140(7) -0.1985(5) 0.5814(3) 0.0383(14) Uani 1 1 d . . . . .
H00W H 0.1484 -0.2210 0.6032 0.046 Uiso 1 1 calc R U . . .
C00X C 0.5206(8) 0.6881(6) 0.6763(4) 0.0513(18) Uani 1 1 d . . . . .
H00X H 0.5228 0.7534 0.6617 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.2450(7) 0.3926(5) 0.4354(3) 0.0414(15) Uani 1 1 d . . . . .
H00Y H 0.2433 0.3912 0.3941 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.2457(7) -0.2754(5) 0.5357(3) 0.0390(15) Uani 1 1 d . . . . .
H00Z H 0.2000 -0.3499 0.5257 0.047 Uiso 1 1 calc R U . . .
C010 C 0.4105(7) -0.1364(6) 0.5202(3) 0.0435(16) Uani 1 1 d . . . . .
H010 H 0.4795 -0.1154 0.4998 0.052 Uiso 1 1 calc R U . . .
C011 C 0.6135(7) 0.5878(6) 0.7454(3) 0.0456(17) Uani 1 1 d . . . . .
H011 H 0.6809 0.5842 0.7786 0.055 Uiso 1 1 calc R U . . .
C012 C 0.3628(7) 0.3864(6) 0.4722(3) 0.0425(16) Uani 1 1 d . . . . .
H012 H 0.4425 0.3800 0.4563 0.051 Uiso 1 1 calc R U . . .
C013 C 0.0675(7) -0.0408(5) 0.6624(3) 0.0382(15) Uani 1 1 d . . . . .
C3 C 0.1400(6) 0.2725(6) 0.7663(3) 0.0384(15) Uani 1 1 d . . . . .
H3B H 0.1129 0.3470 0.7747 0.046 Uiso 0.719(15) 1 calc R U P A 2
H3A H 0.0998 0.2197 0.7880 0.046 Uiso 0.281(15) 1 calc R U P A 1
C015 C -0.1068(8) -0.0541(6) 0.7206(4) 0.0531(19) Uani 1 1 d . . . . .
H015 H -0.1315 -0.0464 0.7589 0.064 Uiso 1 1 calc R U . . .
F016 F 1.0087(10) 0.8489(8) 0.9190(3) 0.136(3) Uani 1 1 d . . . . .
C7 C -0.0501(7) 0.1367(6) 0.5685(3) 0.0455(16) Uani 1 1 d . . . . .
H7 H -0.1046 0.1086 0.5290 0.055 Uiso 1 1 calc R U . . .
F018 F 0.8632(8) 0.8922(7) 0.8492(4) 0.120(3) Uani 1 1 d . . . . .
C019 C 0.3000(8) 0.1396(6) 0.8854(4) 0.0549(19) Uani 1 1 d . . . . .
H019 H 0.2460 0.1177 0.8457 0.066 Uiso 1 1 calc R U . . .
C01A C 0.0280(7) -0.0260(6) 0.7177(3) 0.0450(16) Uani 1 1 d . . . . .
H01A H 0.0943 0.0038 0.7539 0.054 Uiso 1 1 calc R U . . .
C01B C 0.5419(8) -0.0651(6) 0.8084(3) 0.0509(18) Uani 1 1 d . . . . .
H01B H 0.6054 -0.0828 0.8385 0.061 Uiso 1 1 calc R U . . .
C01C C 0.2540(8) 0.4649(7) 0.9473(3) 0.0542(19) Uani 1 1 d . . . . .
H01C H 0.2675 0.4108 0.9697 0.065 Uiso 1 1 calc R U . . .
C6 C -0.1116(8) 0.1555(6) 0.6175(4) 0.0537(19) Uani 1 1 d . . . . .
H6 H -0.2079 0.1386 0.6101 0.064 Uiso 1 1 calc R U . . .
C01E C 0.1673(8) 0.5678(6) 0.7069(3) 0.0480(17) Uani 1 1 d . . . . .
H01E H 0.2600 0.6008 0.7218 0.058 Uiso 1 1 calc R U . . .
C01F C -0.1683(7) -0.1103(6) 0.6133(4) 0.0532(19) Uani 1 1 d . . . . .
H01F H -0.2356 -0.1400 0.5774 0.064 Uiso 1 1 calc R U . . .
F01G F 1.0699(7) 0.8508(6) 0.8329(4) 0.113(2) Uani 1 1 d . . . . .
C01H C 0.2947(8) 0.4564(6) 0.8928(3) 0.0478(17) Uani 1 1 d . . . . .
C01I C -0.1027(8) 0.4712(7) 0.6659(4) 0.054(2) Uani 1 1 d . . . . .
H01I H -0.1955 0.4377 0.6520 0.065 Uiso 1 1 calc R U . . .
C01J C 0.6168(7) 0.6839(6) 0.7252(4) 0.0481(18) Uani 1 1 d . . . . .
H01J H 0.6849 0.7466 0.7450 0.058 Uiso 1 1 calc R U . . .
C01K C -0.0320(7) -0.0840(6) 0.6099(3) 0.0445(16) Uani 1 1 d . . . . .
H01K H -0.0071 -0.0956 0.5716 0.053 Uiso 1 1 calc R U . . .
C01L C -0.2049(8) -0.0929(6) 0.6689(4) 0.055(2) Uani 1 1 d . . . . .
H01L H -0.2978 -0.1078 0.6712 0.066 Uiso 1 1 calc R U . . .
C01M C 0.4085(8) -0.1197(6) 0.7926(3) 0.0508(18) Uani 1 1 d . . . . .
H01M H 0.3807 -0.1751 0.8124 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0428(7) 0.1974(6) 0.6766(4) 0.0479(17) Uani 1 1 d . . . . .
C01O C 0.5486(5) 0.3999(6) 0.8682(3) 0.082(2) Uani 1 1 d G U . . .
C01V C 0.6368(6) 0.3275(5) 0.8537(3) 0.093(2) Uani 1 1 d G U . . .
H01V H 0.6040 0.2500 0.8412 0.112 Uiso 1 1 calc R U . . .
C024 C 0.7729(6) 0.3682(7) 0.8575(3) 0.106(2) Uani 1 1 d G U . . .
H024 H 0.8331 0.3187 0.8476 0.128 Uiso 1 1 calc R U . . .
C023 C 0.8208(5) 0.4815(7) 0.8757(3) 0.110(3) Uani 1 1 d G U . . .
H023 H 0.9139 0.5094 0.8783 0.132 Uiso 1 1 calc R U . . .
C025 C 0.7327(7) 0.5540(6) 0.8902(3) 0.108(3) Uani 1 1 d G U . . .
H025 H 0.7654 0.6314 0.9027 0.130 Uiso 1 1 calc R U . . .
C01X C 0.5965(6) 0.5132(6) 0.8864(3) 0.094(2) Uani 1 1 d G U . . .
H01X H 0.5363 0.5628 0.8963 0.112 Uiso 1 1 calc R U . . .
C01P C 0.4548(10) 0.2739(7) 0.9646(4) 0.066(2) Uani 1 1 d . . . . .
H01P H 0.5079 0.3459 0.9795 0.080 Uiso 1 1 calc R U . . .
O01Q O 0.0897(8) 0.2171(9) 0.8031(4) 0.076(3) Uani 0.719(15) 1 d . . P A 2
H01Q H 0.0116 0.2302 0.8055 0.114 Uiso 0.719(15) 1 calc R U P A 2
C01R C -0.0671(8) 0.5689(7) 0.7090(4) 0.059(2) Uani 1 1 d . . . . .
H01R H -0.1356 0.6026 0.7252 0.070 Uiso 1 1 calc R U . . .
C01S C 0.2722(12) 0.5354(7) 0.8610(4) 0.075(3) Uani 1 1 d . . . . .
H01S H 0.2993 0.5296 0.8234 0.090 Uiso 1 1 calc R U . . .
C01T C 0.1930(9) 0.5535(9) 0.9688(4) 0.071(3) Uani 1 1 d . . . . .
H01T H 0.1661 0.5608 1.0066 0.086 Uiso 1 1 calc R U . . .
C01U C 0.3785(13) 0.0978(8) 0.9798(4) 0.082(3) Uani 1 1 d . . . . .
H01U H 0.3771 0.0481 1.0054 0.098 Uiso 1 1 calc R U . . .
C01W C 0.3021(11) 0.0657(8) 0.9222(5) 0.073(3) Uani 1 1 d . . . . .
H01W H 0.2507 -0.0070 0.9075 0.087 Uiso 1 1 calc R U . . .
C01Y C 0.2112(14) 0.6226(9) 0.8829(5) 0.100(4) Uani 1 1 d . . . . .
H01Y H 0.1971 0.6771 0.8608 0.120 Uiso 1 1 calc R U . . .
C01Z C 0.4566(12) 0.2005(8) 1.0006(4) 0.084(3) Uani 1 1 d . . . . .
H01Z H 0.5123 0.2210 1.0400 0.101 Uiso 1 1 calc R U . . .
C020 C 0.0677(9) 0.6194(7) 0.7293(4) 0.059(2) Uani 1 1 d . . . . .
H020 H 0.0916 0.6886 0.7583 0.071 Uiso 1 1 calc R U . . .
B021 B 0.9583(10) 0.8311(8) 0.8595(5) 0.059(2) Uani 1 1 d . . . . .
C022 C 0.1714(12) 0.6298(9) 0.9364(5) 0.094(4) Uani 1 1 d . . . . .
H022 H 0.1277 0.6892 0.9514 0.112 Uiso 1 1 calc R U . . .
C026 C 1.0645(14) 0.8810(11) 1.0531(7) 0.116(4) Uani 1 1 d . U . . .
H02A H 1.0511 0.9356 1.0884 0.139 Uiso 1 1 calc R U . . .
H02B H 1.0294 0.9049 1.0162 0.139 Uiso 1 1 calc R U . . .
O1 O 0.091(2) 0.3768(19) 0.7821(10) 0.073(9) Uani 0.281(15) 1 d . . P A 1
H1A H 0.0311 0.3696 0.8024 0.110 Uiso 0.281(15) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
-6 3 4 0.1277
0 -8 2 0.0870
4 6 -4 0.0925
-5 6 -1 0.1801
0 0 1 0.0434
0 0 -1 0.0039
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 93.22(5) . . ?
P1 Os1 Cl1 83.86(5) . . ?
P1 Os1 P2 176.44(5) . . ?
C1 Os1 Cl1 81.19(17) . . ?
C1 Os1 P2 90.71(17) . . ?
C1 Os1 P1 90.85(17) . . ?
C1 Os1 C9 163.1(3) . . ?
C4 Os1 Cl1 158.1(2) . . ?
C4 Os1 P2 90.36(18) . . ?
C4 Os1 P1 93.11(18) . . ?
C4 Os1 C1 77.2(3) . . ?
C4 Os1 C8 83.5(3) . . ?
C4 Os1 C9 119.6(3) . . ?
C8 Os1 Cl1 118.0(2) . . ?
C8 Os1 P2 91.1(2) . . ?
C8 Os1 P1 88.4(2) . . ?
C8 Os1 C1 160.6(3) . . ?
C8 Os1 C9 36.3(3) . . ?
C9 Os1 Cl1 82.15(19) . . ?
C9 Os1 P2 87.6(2) . . ?
C9 Os1 P1 90.0(2) . . ?
C009 P2 Os1 119.0(2) . . ?
C00B P2 Os1 118.8(2) . . ?
C00B P2 C009 98.5(3) . . ?
C00B P2 C013 106.7(3) . . ?
C013 P2 Os1 108.4(2) . . ?
C013 P2 C009 103.9(3) . . ?
C00C P1 Os1 111.94(19) . . ?
C00D P1 Os1 122.7(2) . . ?
C00D P1 C00C 99.5(3) . . ?
C00D P1 C00M 99.9(3) . . ?
C00M P1 Os1 114.8(2) . . ?
C00M P1 C00C 105.8(3) . . ?
C2 P3 C00N 114.2(3) . . ?
C01H P3 C2 107.8(3) . . ?
C01H P3 C00N 110.8(4) . . ?
C01O P3 C2 111.5(3) . . ?
C01O P3 C00N 105.1(3) . . ?
C01O P3 C01H 107.3(4) . . ?
C00H C009 P2 120.6(5) . . ?
C00H C009 C00W 118.5(6) . . ?
C00W C009 P2 120.7(5) . . ?
Os1 C1 H1 119.4 . . ?
C2 C1 Os1 121.3(4) . . ?
C2 C1 H1 119.4 . . ?
C00O C00B P2 122.4(5) . . ?
C00O C00B C00U 119.2(6) . . ?
C00U C00B P2 118.0(5) . . ?
C00E C00C P1 124.7(5) . . ?
C00E C00C C00T 118.4(6) . . ?
C00T C00C P1 116.8(5) . . ?
C00I C00D P1 116.1(5) . . ?
C00J C00D P1 125.0(5) . . ?
C00J C00D C00I 118.4(6) . . ?
C00C C00E H00E 119.6 . . ?
C00C C00E C00R 120.7(6) . . ?
C00R C00E H00E 119.6 . . ?
C00Z C00F H00F 120.2 . . ?
C00Z C00F C010 119.6(6) . . ?
C010 C00F H00F 120.2 . . ?
C1 C2 P3 124.4(5) . . ?
C1 C2 C3 115.2(5) . . ?
C3 C2 P3 120.4(5) . . ?
C009 C00H H00H 119.7 . . ?
C010 C00H C009 120.6(6) . . ?
C010 C00H H00H 119.7 . . ?
C00D C00I H00I 119.5 . . ?
C00X C00I C00D 120.9(7) . . ?
C00X C00I H00I 119.5 . . ?
C00D C00J H00J 119.6 . . ?
C00D C00J C011 120.9(6) . . ?
C011 C00J H00J 119.6 . . ?
C3 C4 Os1 117.3(4) . . ?
C5 C4 Os1 129.2(6) . . ?
C5 C4 C3 113.5(6) . . ?
C00V C00M P1 119.4(5) . . ?
C00V C00M C01E 118.5(6) . . ?
C01E C00M P1 121.9(5) . . ?
C019 C00N P3 122.6(6) . . ?
C019 C00N C01P 118.7(7) . . ?
C01P C00N P3 118.7(6) . . ?
C00B C00O H00O 119.9 . . ?
C01M C00O C00B 120.2(7) . . ?
C01M C00O H00O 119.9 . . ?
C00U C00P H00P 119.8 . . ?
C00U C00P C01B 120.5(7) . . ?
C01B C00P H00P 119.8 . . ?
C9 C8 Os1 77.8(4) . . ?
C9 C8 C7 145.8(7) . . ?
C7 C8 Os1 134.7(6) . . ?
C00E C00R H00R 120.1 . . ?
C00Y C00R C00E 119.9(6) . . ?
C00Y C00R H00R 120.1 . . ?
Os1 C9 H9A 117.1 . . ?
Os1 C9 H9B 117.1 . . ?
C8 C9 Os1 66.0(4) . . ?
C8 C9 H9A 117.1 . . ?
C8 C9 H9B 117.1 . . ?
H9A C9 H9B 114.2 . . ?
C00C C00T H00T 119.7 . . ?
C012 C00T C00C 120.7(6) . . ?
C012 C00T H00T 119.7 . . ?
C00B C00U H00U 120.0 . . ?
C00P C00U C00B 120.0(6) . . ?
C00P C00U H00U 120.0 . . ?
C00M C00V H00V 119.7 . . ?
C00M C00V C01I 120.5(7) . . ?
C01I C00V H00V 119.7 . . ?
C009 C00W H00W 119.9 . . ?
C00Z C00W C009 120.2(6) . . ?
C00Z C00W H00W 119.9 . . ?
C00I C00X H00X 120.2 . . ?
C01J C00X C00I 119.6(7) . . ?
C01J C00X H00X 120.2 . . ?
C00R C00Y H00Y 119.9 . . ?
C012 C00Y C00R 120.3(6) . . ?
C012 C00Y H00Y 119.9 . . ?
C00F C00Z C00W 120.6(6) . . ?
C00F C00Z H00Z 119.7 . . ?
C00W C00Z H00Z 119.7 . . ?
C00F C010 H010 119.8 . . ?
C00H C010 C00F 120.3(6) . . ?
C00H C010 H010 119.8 . . ?
C00J C011 H011 119.8 . . ?
C01J C011 C00J 120.4(7) . . ?
C01J C011 H011 119.8 . . ?
C00T C012 H012 120.0 . . ?
C00Y C012 C00T 120.0(6) . . ?
C00Y C012 H012 120.0 . . ?
C01A C013 P2 120.6(5) . . ?
C01A C013 C01K 118.4(6) . . ?
C01K C013 P2 120.3(5) . . ?
C2 C3 C4 108.8(5) . . ?
C2 C3 H3B 107.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 107.2 . . ?
C4 C3 H3A 109.2 . . ?
O01Q C3 C2 107.6(7) . . ?
O01Q C3 C4 118.4(7) . . ?
O01Q C3 H3B 107.2 . . ?
O1 C3 C2 110.5(10) . . ?
O1 C3 C4 109.8(10) . . ?
O1 C3 H3A 109.2 . . ?
C01A C015 H015 119.7 . . ?
C01L C015 H015 119.7 . . ?
C01L C015 C01A 120.6(7) . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 120.9(7) . . ?
C6 C7 H7 119.5 . . ?
C00N C019 H019 119.8 . . ?
C00N C019 C01W 120.3(8) . . ?
C01W C019 H019 119.8 . . ?
C013 C01A H01A 119.6 . . ?
C015 C01A C013 120.8(7) . . ?
C015 C01A H01A 119.6 . . ?
C00P C01B H01B 120.6 . . ?
C01M C01B C00P 118.8(7) . . ?
C01M C01B H01B 120.6 . . ?
C01H C01C H01C 120.5 . . ?
C01H C01C C01T 119.1(9) . . ?
C01T C01C H01C 120.5 . . ?
C7 C6 H6 117.8 . . ?
C7 C6 C5 124.4(7) . . ?
C5 C6 H6 117.8 . . ?
C00M C01E H01E 119.4 . . ?
C020 C01E C00M 121.1(7) . . ?
C020 C01E H01E 119.4 . . ?
C01K C01F H01F 120.1 . . ?
C01L C01F H01F 120.1 . . ?
C01L C01F C01K 119.9(7) . . ?
C01C C01H P3 122.2(6) . . ?
C01S C01H P3 118.8(6) . . ?
C01S C01H C01C 119.0(7) . . ?
C00V C01I H01I 120.0 . . ?
C01R C01I C00V 119.9(8) . . ?
C01R C01I H01I 120.0 . . ?
C00X C01J C011 119.7(6) . . ?
C00X C01J H01J 120.2 . . ?
C011 C01J H01J 120.2 . . ?
C013 C01K C01F 120.4(7) . . ?
C013 C01K H01K 119.8 . . ?
C01F C01K H01K 119.8 . . ?
C015 C01L C01F 119.8(7) . . ?
C015 C01L H01L 120.1 . . ?
C01F C01L H01L 120.1 . . ?
C00O C01M C01B 121.3(7) . . ?
C00O C01M H01M 119.3 . . ?
C01B C01M H01M 119.3 . . ?
C4 C5 Cl2 120.7(6) . . ?
C6 C5 Cl2 112.3(6) . . ?
C6 C5 C4 126.9(7) . . ?
C01V C01O P3 118.6(4) . . ?
C01V C01O C01X 120.0 . . ?
C01X C01O P3 121.4(4) . . ?
C01O C01V H01V 120.0 . . ?
C01O C01V C024 120.0 . . ?
C024 C01V H01V 120.0 . . ?
C01V C024 H024 120.0 . . ?
C023 C024 C01V 120.0 . . ?
C023 C024 H024 120.0 . . ?
C024 C023 H023 120.0 . . ?
C024 C023 C025 120.0 . . ?
C025 C023 H023 120.0 . . ?
C023 C025 H025 120.0 . . ?
C01X C025 C023 120.0 . . ?
C01X C025 H025 120.0 . . ?
C01O C01X H01X 120.0 . . ?
C025 C01X C01O 120.0 . . ?
C025 C01X H01X 120.0 . . ?
C00N C01P H01P 119.7 . . ?
C01Z C01P C00N 120.6(8) . . ?
C01Z C01P H01P 119.7 . . ?
C3 O01Q H01Q 109.5 . . ?
C01I C01R H01R 119.6 . . ?
C01I C01R C020 120.8(7) . . ?
C020 C01R H01R 119.6 . . ?
C01H C01S H01S 119.4 . . ?
C01Y C01S C01H 121.2(10) . . ?
C01Y C01S H01S 119.4 . . ?
C01C C01T H01T 119.7 . . ?
C022 C01T C01C 120.6(9) . . ?
C022 C01T H01T 119.7 . . ?
C01W C01U H01U 119.7 . . ?
C01Z C01U H01U 119.7 . . ?
C01Z C01U C01W 120.6(9) . . ?
C019 C01W H01W 120.1 . . ?
C01U C01W C019 119.8(9) . . ?
C01U C01W H01W 120.1 . . ?
C01S C01Y H01Y 120.4 . . ?
C022 C01Y C01S 119.2(11) . . ?
C022 C01Y H01Y 120.4 . . ?
C01P C01Z H01Z 120.1 . . ?
C01U C01Z C01P 119.9(9) . . ?
C01U C01Z H01Z 120.1 . . ?
C01E C020 H020 120.4 . . ?
C01R C020 C01E 119.1(8) . . ?
C01R C020 H020 120.4 . . ?
F00K B021 F01G 105.5(8) . . ?
F016 B021 F00K 111.7(10) . . ?
F016 B021 F01G 106.1(9) . . ?
F018 B021 F00K 107.7(9) . . ?
F018 B021 F016 110.9(9) . . ?
F018 B021 F01G 114.8(9) . . ?
C01T C022 H022 119.5 . . ?
C01Y C022 C01T 120.9(9) . . ?
C01Y C022 H022 119.5 . . ?
Cl07 C026 H02A 109.3 . . ?
Cl07 C026 H02B 109.3 . . ?
Cl00 C026 Cl07 111.4(7) . . ?
Cl00 C026 H02A 109.3 . . ?
Cl00 C026 H02B 109.3 . . ?
H02A C026 H02B 108.0 . . ?
C3 O1 H1A 109.5 . . ?
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 2.4872(13) . ?
Os1 P2 2.4438(16) . ?
Os1 P1 2.4362(16) . ?
Os1 C1 2.076(5) . ?
Os1 C4 2.044(6) . ?
Os1 C8 2.064(7) . ?
Os1 C9 2.209(6) . ?
P2 C009 1.849(6) . ?
P2 C00B 1.827(7) . ?
P2 C013 1.827(7) . ?
P1 C00C 1.834(6) . ?
P1 C00D 1.826(6) . ?
P1 C00M 1.830(6) . ?
P3 C2 1.795(6) . ?
P3 C00N 1.796(8) . ?
P3 C01H 1.795(7) . ?
P3 C01O 1.779(5) . ?
Cl2 C5 1.775(8) . ?
Cl07 C026 1.810(15) . ?
Cl00 C026 1.733(15) . ?
C009 C00H 1.392(9) . ?
C009 C00W 1.397(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.343(9) . ?
C00B C00O 1.387(10) . ?
C00B C00U 1.404(9) . ?
C00C C00E 1.382(9) . ?
C00C C00T 1.400(9) . ?
C00D C00I 1.404(10) . ?
C00D C00J 1.369(10) . ?
C00E H00E 0.9500 . ?
C00E C00R 1.394(9) . ?
C00F H00F 0.9500 . ?
C00F C00Z 1.372(10) . ?
C00F C010 1.386(10) . ?
C2 C3 1.484(9) . ?
C00H H00H 0.9500 . ?
C00H C010 1.379(9) . ?
C00I H00I 0.9500 . ?
C00I C00X 1.387(10) . ?
C00J H00J 0.9500 . ?
C00J C011 1.387(9) . ?
F00K B021 1.349(12) . ?
C4 C3 1.552(10) . ?
C4 C5 1.384(10) . ?
C00M C00V 1.389(9) . ?
C00M C01E 1.392(10) . ?
C00N C019 1.370(11) . ?
C00N C01P 1.398(11) . ?
C00O H00O 0.9500 . ?
C00O C01M 1.366(10) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.374(10) . ?
C00P C01B 1.398(11) . ?
C8 C9 1.338(11) . ?
C8 C7 1.362(10) . ?
C00R H00R 0.9500 . ?
C00R C00Y 1.384(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C012 1.392(10) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C01I 1.393(10) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.386(9) . ?
C00X H00X 0.9500 . ?
C00X C01J 1.379(11) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.366(10) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01J 1.384(11) . ?
C012 H012 0.9500 . ?
C013 C01A 1.388(10) . ?
C013 C01K 1.395(10) . ?
C3 H3B 1.0000 . ?
C3 H3A 1.0000 . ?
C3 O01Q 1.334(11) . ?
C3 O1 1.46(2) . ?
C015 H015 0.9500 . ?
C015 C01A 1.384(10) . ?
C015 C01L 1.371(12) . ?
F016 B021 1.344(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(11) . ?
F018 B021 1.332(11) . ?
C019 H019 0.9500 . ?
C019 C01W 1.389(12) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01M 1.384(11) . ?
C01C H01C 0.9500 . ?
C01C C01H 1.381(11) . ?
C01C C01T 1.386(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(11) . ?
C01E H01E 0.9500 . ?
C01E C020 1.386(10) . ?
C01F H01F 0.9500 . ?
C01F C01K 1.399(10) . ?
C01F C01L 1.381(11) . ?
F01G B021 1.398(13) . ?
C01H C01S 1.377(12) . ?
C01I H01I 0.9500 . ?
C01I C01R 1.368(12) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01O C01V 1.3900 . ?
C01O C01X 1.3900 . ?
C01V H01V 0.9500 . ?
C01V C024 1.3900 . ?
C024 H024 0.9500 . ?
C024 C023 1.3900 . ?
C023 H023 0.9500 . ?
C023 C025 1.3900 . ?
C025 H025 0.9500 . ?
C025 C01X 1.3900 . ?
C01X H01X 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.370(13) . ?
O01Q H01Q 0.8400 . ?
C01R H01R 0.9500 . ?
C01R C020 1.385(12) . ?
C01S H01S 0.9500 . ?
C01S C01Y 1.375(14) . ?
C01T H01T 0.9500 . ?
C01T C022 1.357(15) . ?
C01U H01U 0.9500 . ?
C01U C01W 1.369(14) . ?
C01U C01Z 1.364(15) . ?
C01W H01W 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.356(18) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
O1 H1A 0.8400 . ?
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 C009 C00H 37.6(6) . . . . ?
Os1 P2 C009 C00W -147.3(5) . . . . ?
Os1 P2 C00B C00O 144.4(5) . . . . ?
Os1 P2 C00B C00U -42.9(5) . . . . ?
Os1 P2 C013 C01A -86.7(6) . . . . ?
Os1 P2 C013 C01K 83.6(6) . . . . ?
Os1 P1 C00C C00E 96.6(5) . . . . ?
Os1 P1 C00C C00T -80.2(5) . . . . ?
Os1 P1 C00D C00I 167.1(4) . . . . ?
Os1 P1 C00D C00J -20.1(7) . . . . ?
Os1 P1 C00M C00V -53.4(6) . . . . ?
Os1 P1 C00M C01E 121.7(6) . . . . ?
Os1 C1 C2 P3 -178.0(3) . . . . ?
Os1 C1 C2 C3 1.2(8) . . . . ?
Os1 C4 C3 C2 -4.5(7) . . . . ?
Os1 C4 C3 O01Q -127.7(7) . . . . ?
Os1 C4 C3 O1 116.6(11) . . . . ?
Os1 C4 C5 Cl2 -176.0(4) . . . . ?
Os1 C4 C5 C6 -0.7(12) . . . . ?
Os1 C8 C7 C6 5.8(13) . . . . ?
P2 C009 C00H C010 177.7(5) . . . . ?
P2 C009 C00W C00Z -178.4(5) . . . . ?
P2 C00B C00O C01M 174.4(6) . . . . ?
P2 C00B C00U C00P -173.9(5) . . . . ?
P2 C013 C01A C015 170.9(6) . . . . ?
P2 C013 C01K C01F -169.8(6) . . . . ?
P1 C00C C00E C00R -177.5(5) . . . . ?
P1 C00C C00T C012 177.0(5) . . . . ?
P1 C00D C00I C00X 170.9(6) . . . . ?
P1 C00D C00J C011 -170.7(5) . . . . ?
P1 C00M C00V C01I 174.3(6) . . . . ?
P1 C00M C01E C020 -175.8(6) . . . . ?
P3 C2 C3 C4 -178.7(4) . . . . ?
P3 C2 C3 O01Q -49.3(8) . . . . ?
P3 C2 C3 O1 60.7(13) . . . . ?
P3 C00N C019 C01W -178.6(7) . . . . ?
P3 C00N C01P C01Z 178.8(8) . . . . ?
P3 C01H C01S C01Y 179.9(9) . . . . ?
P3 C01O C01V C024 178.9(4) . . . . ?
P3 C01O C01X C025 -178.9(5) . . . . ?
C009 P2 C00B C00O -85.7(6) . . . . ?
C009 P2 C00B C00U 87.0(5) . . . . ?
C009 P2 C013 C01A 145.9(6) . . . . ?
C009 P2 C013 C01K -43.9(6) . . . . ?
C009 C00H C010 C00F 0.0(11) . . . . ?
C009 C00W C00Z C00F 1.6(10) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C3 O01Q 131.4(7) . . . . ?
C1 C2 C3 O1 -118.6(12) . . . . ?
C00B P2 C009 C00H -92.1(6) . . . . ?
C00B P2 C009 C00W 82.9(6) . . . . ?
C00B P2 C013 C01A 42.4(6) . . . . ?
C00B P2 C013 C01K -147.4(6) . . . . ?
C00B C00O C01M C01B -1.6(11) . . . . ?
C00C P1 C00D C00I 43.2(5) . . . . ?
C00C P1 C00D C00J -144.0(6) . . . . ?
C00C P1 C00M C00V 70.5(6) . . . . ?
C00C P1 C00M C01E -114.4(6) . . . . ?
C00C C00E C00R C00Y 0.8(9) . . . . ?
C00C C00T C012 C00Y 0.6(11) . . . . ?
C00D P1 C00C C00E -132.3(5) . . . . ?
C00D P1 C00C C00T 51.0(5) . . . . ?
C00D P1 C00M C00V 173.4(6) . . . . ?
C00D P1 C00M C01E -11.5(7) . . . . ?
C00D C00I C00X C01J 1.0(11) . . . . ?
C00D C00J C011 C01J -0.1(10) . . . . ?
C00E C00C C00T C012 0.1(10) . . . . ?
C00E C00R C00Y C012 -0.1(10) . . . . ?
C2 P3 C00N C019 -10.1(8) . . . . ?
C2 P3 C00N C01P 170.9(7) . . . . ?
C2 P3 C01H C01C 131.6(6) . . . . ?
C2 P3 C01H C01S -47.7(8) . . . . ?
C2 P3 C01O C01V -69.8(4) . . . . ?
C2 P3 C01O C01X 109.1(4) . . . . ?
C00H C009 C00W C00Z -3.3(10) . . . . ?
C00I C00D C00J C011 1.9(10) . . . . ?
C00I C00X C01J C011 0.9(11) . . . . ?
C00J C00D C00I C00X -2.3(10) . . . . ?
C00J C011 C01J C00X -1.3(11) . . . . ?
C00M P1 C00C C00E -29.1(6) . . . . ?
C00M P1 C00C C00T 154.2(5) . . . . ?
C00M P1 C00D C00I -64.8(6) . . . . ?
C00M P1 C00D C00J 108.0(6) . . . . ?
C00M C00V C01I C01R 1.0(11) . . . . ?
C00M C01E C020 C01R 2.3(13) . . . . ?
C00N P3 C2 C1 -100.5(6) . . . . ?
C00N P3 C2 C3 80.3(6) . . . . ?
C00N P3 C01H C01C 6.0(8) . . . . ?
C00N P3 C01H C01S -173.3(7) . . . . ?
C00N P3 C01O C01V 54.5(4) . . . . ?
C00N P3 C01O C01X -126.6(4) . . . . ?
C00N C019 C01W C01U 0.9(15) . . . . ?
C00N C01P C01Z C01U -1.3(17) . . . . ?
C00O C00B C00U C00P -1.0(9) . . . . ?
C00P C01B C01M C00O 0.4(11) . . . . ?
C8 C7 C6 C5 0.8(13) . . . . ?
C00R C00Y C012 C00T -0.6(10) . . . . ?
C9 C8 C7 C6 163.8(11) . . . . ?
C00T C00C C00E C00R -0.8(9) . . . . ?
C00U C00B C00O C01M 1.8(10) . . . . ?
C00U C00P C01B C01M 0.5(11) . . . . ?
C00V C00M C01E C020 -0.8(11) . . . . ?
C00V C01I C01R C020 0.6(13) . . . . ?
C00W C009 C00H C010 2.5(10) . . . . ?
C00Z C00F C010 C00H -1.9(11) . . . . ?
C010 C00F C00Z C00W 1.0(10) . . . . ?
C013 P2 C009 C00H 158.3(6) . . . . ?
C013 P2 C009 C00W -26.7(6) . . . . ?
C013 P2 C00B C00O 21.7(6) . . . . ?
C013 P2 C00B C00U -165.7(5) . . . . ?
C3 C4 C5 Cl2 2.5(9) . . . . ?
C3 C4 C5 C6 177.8(7) . . . . ?
C7 C8 C9 Os1 -164.2(14) . . . . ?
C7 C6 C5 Cl2 172.4(7) . . . . ?
C7 C6 C5 C4 -3.2(14) . . . . ?
C019 C00N C01P C01Z -0.2(14) . . . . ?
C01A C013 C01K C01F 0.7(11) . . . . ?
C01A C015 C01L C01F 3.8(12) . . . . ?
C01B C00P C00U C00B -0.2(10) . . . . ?
C01C C01H C01S C01Y 0.5(15) . . . . ?
C01C C01T C022 C01Y -1.3(17) . . . . ?
C01E C00M C00V C01I -0.9(10) . . . . ?
C01H P3 C2 C1 136.0(6) . . . . ?
C01H P3 C2 C3 -43.2(6) . . . . ?
C01H P3 C00N C019 111.9(7) . . . . ?
C01H P3 C00N C01P -67.1(8) . . . . ?
C01H P3 C01O C01V 172.4(4) . . . . ?
C01H P3 C01O C01X -8.7(5) . . . . ?
C01H C01C C01T C022 1.1(14) . . . . ?
C01H C01S C01Y C022 -0.7(18) . . . . ?
C01I C01R C020 C01E -2.2(13) . . . . ?
C01K C013 C01A C015 0.5(11) . . . . ?
C01K C01F C01L C015 -2.6(12) . . . . ?
C01L C015 C01A C013 -2.7(12) . . . . ?
C01L C01F C01K C013 0.4(12) . . . . ?
C5 C4 C3 C2 176.8(6) . . . . ?
C5 C4 C3 O01Q 53.6(9) . . . . ?
C5 C4 C3 O1 -62.1(13) . . . . ?
C01O P3 C2 C1 18.5(7) . . . . ?
C01O P3 C2 C3 -160.7(5) . . . . ?
C01O P3 C00N C019 -132.6(7) . . . . ?
C01O P3 C00N C01P 48.4(8) . . . . ?
C01O P3 C01H C01C -108.2(7) . . . . ?
C01O P3 C01H C01S 72.5(8) . . . . ?
C01O C01V C024 C023 0.0 . . . . ?
C01V C01O C01X C025 0.0 . . . . ?
C01V C024 C023 C025 0.0 . . . . ?
C024 C023 C025 C01X 0.0 . . . . ?
C023 C025 C01X C01O 0.0 . . . . ?
C01X C01O C01V C024 0.0 . . . . ?
C01P C00N C019 C01W 0.4(13) . . . . ?
C01S C01Y C022 C01T 1.1(19) . . . . ?
C01T C01C C01H P3 180.0(6) . . . . ?
C01T C01C C01H C01S -0.7(12) . . . . ?
C01W C01U C01Z C01P 2.6(18) . . . . ?
C01Z C01U C01W C019 -2.5(17) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.2244 3.0934 4.4589 0.4620 0.0867 0.8827
-0.4060 -7.9509 2.0409 0.7451 0.1380 -0.6525
3.8329 5.9508 -4.4320 -0.9734 -0.1809 0.1407
-4.7888 6.3406 -0.7006 0.0416 -0.2181 0.9750
-0.0007 -0.0000 0.9996 -0.0101 0.0671 0.0150
0.0007 0.0000 -0.9996 0.0101 -0.0671 -0.0150
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 0.425 0.258 0.133 18.3 0.0 ?
2 0.575 0.742 0.867 18.3 0.3 ?
