#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:52:03 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568212.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_1568212
loop_
_publ_author_name
'Lin, Zuzhang'
'Cai, Yapeng'
'Zhang, Yaowei'
'Zhang, Hong'
'Xia, Haiping'
_publ_section_title
;
 Heterocyclic Suzuki-Miyaura coupling reaction of metalla-aromatics and
 mechanistic analysis of site selectivity.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1227
_journal_page_last               1233
_journal_paper_doi               10.1039/d2sc05455h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C84 H65 Br Os P3, C2 H4 Cl2, Br'
_chemical_formula_sum            'C86 H69 Br Cl3 Os P3'
_chemical_formula_weight         1571.78
_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
_audit_creation_date             2022-06-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.513(2)
_cell_angle_beta                 96.836(2)
_cell_angle_gamma                101.444(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8929(3)
_cell_length_b                   15.2075(3)
_cell_length_c                   18.0219(4)
_cell_measurement_reflns_used    30665
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7870
_cell_measurement_theta_min      2.4900
_cell_volume                     3691.25(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  53.00   0.50    0.50    --   52.00  79.00 -81.01   52
  2  ω     36.00  69.00   0.50    0.50    --   60.00  77.00 -78.54   66
  3  ω     73.00 124.00   0.50    0.50    --   52.00  79.00 -81.01  102
  4  ω    104.00 130.00   0.50    0.50    --   60.00  77.00 -78.54   52
  5  ω    102.00 174.00   0.50    1.20    --  105.73 109.00 -92.00  144
  6  ω     81.00 132.00   0.50    0.50    --   60.00  78.00 122.85  102
  7  ω     62.00 122.00   0.50    0.50    --   52.00  83.00 -20.32  120
  8  ω     39.00  74.00   0.50    0.50    --   64.00  79.00-146.63   70
  9  ω     44.00  74.00   0.50    0.50    --   68.00  78.00 -70.25   60
 10  ω     45.00  72.00   0.50    0.50    --   68.00  76.00  -2.64   54
 11  ω     31.00  63.00   0.50    0.50    --   56.00  79.00  54.85   64
 12  ω     20.00  45.00   0.50    0.50    --   48.00  87.00  16.23   50
 13  ω     26.00  59.00   0.50    0.50    --   52.00  83.00 -20.32   66
 14  ω     19.00  44.00   0.50    0.50    --   48.00  88.00 -46.85   50
 15  ω     19.00  46.00   0.50    0.50    --   48.00  88.00-101.18   54
 16  ω     20.00  45.00   0.50    0.50    --   48.00  86.00-124.96   50
 17  ω      9.00  34.00   0.50    0.50    --   40.00  93.00-164.97   50
 18  ω     -2.00  24.00   0.50    0.50    --   32.00  99.00-123.00   52
 19  ω    -22.00   3.00   0.50    0.50    --   16.00 106.00 -63.80   50
 20  ω     -3.00  30.00   0.50    0.50    --   28.00  96.00 -30.62   66
 21  ω    -19.00  10.00   0.50    0.50    --   16.00 103.00  25.68   58
 22  ω      8.00  36.00   0.50    0.50    --   40.00  94.00  81.33   56
 23  ω     17.00  42.00   0.50    0.50    --   48.00  92.00  75.15   50
 24  ω     31.00  72.00   0.50    0.50    --   56.00  80.00 111.76   82
 25  ω     35.00  68.00   0.50    0.50    --   60.00  79.00 157.58   66
 26  ω     36.00  63.00   0.50    0.50    --   60.00  78.00 122.85   54
 27  ω     19.00  44.00   0.50    0.50    --   48.00  88.00 159.14   50
 28  ω    -23.00   2.00   0.50    0.50    --   16.00 110.00 165.67   50
 29  ω    -51.00 -21.00   0.50    0.50    --    0.00 132.00  16.83   60
 30  ω    -84.00   1.00   0.50    0.50    --  -46.81 109.00 -92.00  170
 31  ω    -18.00  61.00   0.50    0.50    --   46.81 -57.00-150.00  158
 32  ω     81.00 116.00   0.50    1.20    --  105.73-125.00 -60.00   70
 33  ω     78.00 105.00   0.50    1.20    --  105.73 -94.00   0.00   54
 34  ω     40.00 121.00   0.50    1.20    --  105.73 -77.00 -30.00  162
 35  ω     46.00 120.00   0.50    1.20    --  105.73 -30.00 150.00  148
 36  ω     34.00  65.00   0.50    1.20    --  105.73 -94.00   0.00   62
 37  ω     34.00  61.00   0.50    1.20    --  105.73-125.00 -60.00   54
 38  ω     33.00 118.00   0.50    1.20    --  105.73 -61.00 -30.00  170
 39  ω     33.00  59.00   0.50    1.20    --  105.73 -94.00 120.00   52
 40  ω     19.00  73.00   0.50    0.50    --   46.81-109.00 171.00  108
 41  ω    -54.00 -25.00   0.50    0.50    --  -52.00 -83.00 162.40   58
 42  ω    -68.00 -42.00   0.50    1.20    --  -68.00 -82.00  54.63   52
 43  ω    -62.00 -37.00   0.50    0.50    --  -60.00 -74.00  -6.73   50
 44  ω    -68.00 -38.00   0.50    0.50    --  -60.00 -73.00 -44.32   60
 45  ω    -65.00 -37.00   0.50    0.50    --  -60.00 -75.00 -74.91   56
 46  ω    -70.00 -42.00   0.50    1.20    --  -68.00 -83.00 -69.20   56
 47  ω    -72.00 -46.00   0.50    1.20    --  -72.00 -82.00 -97.39   52
 48  ω    -76.00 -41.00   0.50    1.20    --  -68.00 -83.00-132.02   70
 49  ω    -77.00 -50.00   0.50    1.20    --  -76.00 -82.00-158.26   54
 50  ω    -87.00 -57.00   0.50    1.20    --  -80.00 -75.00 -76.14   60
 51  ω    -77.00 -50.00   0.50    1.20    --  -76.00 -82.00 -35.76   54
 52  ω    -72.00 -45.00   0.50    1.20    --  -72.00 -83.00  10.68   54
 53  ω    -80.00 -45.00   0.50    1.20    --  -72.00 -83.00  32.92   70
 54  ω    -76.00 -49.00   0.50    1.20    --  -76.00 -83.00 122.32   54
 55  ω    -70.00 -43.00   0.50    1.20    --  -68.00 -82.00 176.70   54
 56  ω    -85.00 -49.00   0.50    1.20    --  -76.00 -83.00 160.43   72
 57  ω    -97.00 -56.00   0.50    0.50    --  -52.00 -83.00 162.40   82
 58  ω    -89.00 -61.00   0.50    1.20    --  -84.00 -74.00 138.43   56
 59  ω    -90.00 -63.00   0.50    1.20    --  -88.50 -80.00 176.51   54
 60  ω   -102.00 -66.00   0.50    1.20    --  -88.50 -73.00  45.57   72
 61  ω    -97.00 -63.00   0.50    1.20    --  -88.50 -81.00  -0.37   68
 62  ω    -79.00 -53.00   0.50    1.20    --  -76.00 -74.00 -30.37   52
 63  ω    -88.00 -62.00   0.50    1.20    --  -84.00 -72.00-102.76   52
 64  ω    -88.00 -63.00   0.50    1.20    --  -88.50 -81.00 -95.37   50
 65  ω    -92.00 -65.00   0.50    1.20    --  -88.50 -77.00-150.00   54
 66  ω   -102.00 -36.00   0.50    0.50    --  -46.81 -37.00-150.00  132
 67  ω   -101.00 -64.00   0.50    1.20    --  -88.50 -78.00 -69.35   74
 68  ω   -107.00 -65.00   0.50    1.20    --  -88.50 -77.00 -24.32   84
 69  ω    -90.00 -63.00   0.50    1.20    --  -88.50 -80.00  41.10   54
 70  ω    -98.00 -67.00   0.50    1.20    --  -88.50 -71.00  13.46   62
 71  ω   -102.00 -67.00   0.50    1.20    --  -88.50 -70.00 151.27   70
 72  ω   -110.00 -73.00   0.50    1.20    --  -88.50 -66.00 176.85   74
 73  ω   -135.00 -65.00   0.50    1.20    --  -88.50 -79.00 103.21  140
 74  ω   -130.00-103.00   0.50    0.50    --  -60.00 -74.00  -6.73   54
 75  ω   -132.00-104.00   0.50    0.50    --  -60.00 -75.00 -74.91   56
 76  ω   -107.00 -68.00   0.50    1.20    --  -88.50 -77.00 -78.35   78
 77  ω   -116.00 -62.00   0.50    1.20    --  -88.50 -82.00-116.89  108
 78  ω   -119.00 -68.00   0.50    1.20    --  -88.50 -72.00-116.76  102
 79  ω   -146.00-102.00   0.50    1.20    --  -76.00 -82.00-158.26   88
 80  ω   -156.00-122.00   0.50    1.20    --  -84.00 -72.00-102.76   68
 81  ω   -148.00 -98.00   0.50    1.20    --  -88.50 -77.00-150.00  100
 82  ω   -152.00 -62.00   0.50    1.20    --  -88.50 -83.00-154.49  180
 83  ω   -143.00-116.00   0.50    1.20    --  -76.00 -74.00 -30.37   54
 84  ω   -157.00 -66.00   0.50    1.20    --  -88.50 -73.00   3.25  182
 85  ω   -137.00-106.00   0.50    1.20    --  -88.50 -81.00  83.63   62
 86  ω   -154.00 -89.00   0.50    1.20    --  -88.50-109.00 171.00  130
 87  ω   -157.00-103.00   0.50    1.20    --  -88.50 -73.00  45.57  108
 88  ω   -156.00-102.00   0.50    1.20    --  -88.50 -78.00 -69.35  108
 89  ω   -157.00 -62.00   0.50    1.20    --  -88.50 -83.00-124.19  190
 90  ω   -157.00-130.00   0.50    1.20    --  -88.50 -81.00  -0.37   54
 91  ω   -159.00-128.00   0.50    1.20    --  -88.50 -80.00  41.10   62
 92  ω   -158.00 -68.00   0.50    1.20    --  -88.50 -73.00  59.84  180
 93  ω   -153.00 -65.00   0.50    1.20    --  -88.50 -75.00 -53.30  176
 94  ω   -158.00-122.00   0.50    1.20    --  -88.50 -72.00-116.76   72
 95  ω   -160.00-108.00   0.50    1.20    --  -88.50 -81.00 -95.37  104
 96  ω   -159.00 -67.00   0.50    1.20    --  -88.50 -72.00 -40.04  184
 97  ω   -154.00-127.00   0.50    1.20    --  -88.50 -73.00 137.67   54
 98  ω   -155.00-115.00   0.50    1.20    --  -88.50 -66.00 176.85   80
 99  ω   -157.00-102.00   0.50    1.20    --  -88.50 -80.00 176.51  110
100  ω   -153.00-126.00   0.50    1.20    --  -88.50 -70.00 151.27   54
101  ω   -139.00-101.00   0.50    1.20    --  -88.50 -71.00  13.46   76
102  ω   -159.00-109.00   0.50    1.20    --  -88.50 -77.00 -78.35  100
103  ω    -82.00 -57.00   0.50    1.20    --  -88.50 109.00 -92.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            100729
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        64.491
_diffrn_reflns_theta_max         64.491
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    5.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.133
_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     856
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     600
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0547
_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)+(0.1086P)²+7.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10501
_reflns_number_total             12300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05455h3.cif
_cod_data_source_block           lzz-2019-0610-1
_cod_depositor_comments
'Adding full bibliography for 1568212--1568213.cif.'
_cod_original_cell_volume        3691.24(14)
_cod_database_code               1568212
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
2. Others
 Fixed Sof: Br1(0.5) Br2(0.5)
3.a Ternary CH refined with riding coordinates:
 C014(H014)
3.b Secondary CH2 refined with riding coordinates:
 C02O(H02A,H02I), C02P(H02O,H02P)
3.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00H(H00H), C00K(H00K), C00N(H00N), C00P(H00P),
 C00R(H00R), C00S(H00S), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), 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), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02J(H02J),
 C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N)
;
_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
;
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
Os01 Os 0.26294(2) 0.47612(2) 0.26465(2) 0.03308(11) Uani 1 1 d . . . . .
Br02 Br 0.16000(6) 0.74772(5) 0.19343(4) 0.05197(19) Uani 1 1 d . U . . .
P03 P 0.14765(11) 0.47872(10) 0.35461(8) 0.0344(3) Uani 1 1 d . U . . .
P04 P 0.36437(11) 0.48511(10) 0.16136(8) 0.0351(3) Uani 1 1 d . U . . .
P005 P 0.37763(12) 0.79176(11) 0.31376(10) 0.0442(4) Uani 1 1 d . U . . .
Cl06 Cl 0.6780(2) 0.96612(19) 0.04879(16) 0.0966(8) Uani 1 1 d . U . . .
Cl07 Cl 0.8422(2) 0.8343(2) 0.07318(16) 0.0981(8) Uani 1 1 d . U . . .
C00A C 0.1897(4) 0.5682(4) 0.2105(3) 0.0317(11) Uani 1 1 d . U . . .
C00B C 0.2772(5) 0.5925(5) 0.0650(4) 0.0456(14) Uani 1 1 d . U . . .
H00B H 0.306712 0.638779 0.101636 0.055 Uiso 1 1 calc R U . . .
C00C C 0.1476(4) 0.3900(4) 0.1914(3) 0.0366(12) Uani 1 1 d . U . . .
C00D C 0.0228(4) 0.4851(4) 0.3126(3) 0.0387(12) Uani 1 1 d . U . . .
C00E C 0.5203(5) 0.5098(4) 0.4071(3) 0.0416(13) Uani 1 1 d . U . . .
H00E H 0.488445 0.539877 0.439981 0.050 Uiso 1 1 calc R U . . .
C00F C 0.2238(5) 0.6565(4) 0.2315(3) 0.0375(12) Uani 1 1 d . U . . .
C00G C 0.3125(4) 0.6784(4) 0.2848(3) 0.0370(12) Uani 1 1 d . U . . .
C00H C 0.1049(4) 0.5286(4) 0.1587(3) 0.0365(12) Uani 1 1 d . U . . .
H00H H 0.065211 0.562793 0.133439 0.044 Uiso 1 1 calc R U . . .
C00I C 0.4159(5) 0.3881(4) 0.1314(3) 0.0394(12) Uani 1 1 d . U . . .
C00J C 0.1748(4) 0.5691(4) 0.4304(3) 0.0381(12) Uani 1 1 d . U . . .
C00K C 0.0021(5) 0.5695(5) 0.2971(3) 0.0448(14) Uani 1 1 d . U . . .
H00K H 0.051148 0.620971 0.311280 0.054 Uiso 1 1 calc R U . . .
C00L C 0.2928(4) 0.3581(4) 0.2961(3) 0.0368(12) Uani 1 1 d . U . . .
C00M C 0.2925(4) 0.5055(4) 0.0739(3) 0.0401(12) Uani 1 1 d . U . . .
C00N C 0.3439(4) 0.6037(4) 0.3076(3) 0.0379(13) Uani 1 1 d . U . . .
H00N H 0.400827 0.609484 0.341972 0.046 Uiso 1 1 calc R U . . .
C00O C 0.4763(4) 0.5732(4) 0.1650(3) 0.0386(12) Uani 1 1 d . U . . .
C00P C 0.0936(4) 0.2942(4) 0.3747(4) 0.0430(13) Uani 1 1 d . U . . .
H00P H 0.086068 0.286076 0.322633 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.1260(4) 0.3807(4) 0.4107(3) 0.0398(12) Uani 1 1 d . U . . .
C00R C 0.0857(4) 0.4376(4) 0.1484(3) 0.0374(12) Uani 1 1 d . U . . .
H00R H 0.032984 0.406747 0.113852 0.045 Uiso 1 1 calc R U . . .
C00S C 0.5160(5) 0.3956(5) 0.1234(3) 0.0429(13) Uani 1 1 d . U . . .
H00S H 0.559178 0.451434 0.132485 0.051 Uiso 1 1 calc R U . . .
C00T C 0.4648(5) 0.4391(4) 0.3557(3) 0.0395(12) Uani 1 1 d . U . . .
C00U C 0.1509(4) 0.1372(4) 0.1991(3) 0.0408(13) Uani 1 1 d . U . . .
C00V C 0.2189(5) 0.6110(6) 0.0027(4) 0.0545(16) Uani 1 1 d . U . . .
H00V H 0.210673 0.669487 -0.002971 0.065 Uiso 1 1 calc R U . . .
C00W C 0.1780(4) 0.2363(4) 0.2162(3) 0.0371(12) Uani 1 1 d . U . . .
C00X C 0.1009(5) 0.5977(4) 0.4637(3) 0.0426(13) Uani 1 1 d . U . . .
H00X H 0.035269 0.576882 0.442460 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.1243(4) 0.2923(4) 0.1796(3) 0.0391(12) Uani 1 1 d . U . . .
C00Z C -0.0514(5) 0.4103(5) 0.2903(4) 0.0470(14) Uani 1 1 d . U . . .
H00Z H -0.039890 0.353675 0.299917 0.056 Uiso 1 1 calc R U . . .
C010 C 0.5161(5) 0.3930(4) 0.3093(3) 0.0417(13) Uani 1 1 d . U . . .
H010 H 0.481579 0.344690 0.276223 0.050 Uiso 1 1 calc R U . . .
C011 C -0.0890(5) 0.5784(5) 0.2616(3) 0.0491(14) Uani 1 1 d . U . . .
H011 H -0.101849 0.634772 0.252508 0.059 Uiso 1 1 calc R U . . .
C012 C 0.2606(5) 0.2701(4) 0.2726(3) 0.0399(13) Uani 1 1 d . U . . .
H012 H 0.294147 0.228955 0.294445 0.048 Uiso 1 1 calc R U . . .
C013 C 0.2933(5) 0.6574(4) 0.5296(3) 0.0462(14) Uani 1 1 d . U . . .
H013 H 0.358431 0.676389 0.552413 0.055 Uiso 1 1 calc R U . . .
C014 C 0.3555(5) 0.4176(4) 0.3506(3) 0.0397(13) Uani 1 1 d . U . . .
H014 H 0.331750 0.417360 0.399616 0.048 Uiso 1 1 calc R U . . .
C015 C 0.2164(5) 0.8149(5) 0.3856(4) 0.0508(15) Uani 1 1 d . U . . .
H015 H 0.186393 0.756259 0.366954 0.061 Uiso 1 1 calc R U . . .
C016 C 0.1399(4) 0.3895(4) 0.4886(3) 0.0425(13) Uani 1 1 d . U . . .
H016 H 0.162482 0.446485 0.513797 0.051 Uiso 1 1 calc R U . . .
C017 C 0.2184(5) 0.6866(5) 0.5611(4) 0.0510(15) Uani 1 1 d . U . . .
H017 H 0.232950 0.726003 0.604391 0.061 Uiso 1 1 calc R U . . .
C018 C 0.4896(5) 0.2365(5) 0.0883(4) 0.0508(15) Uani 1 1 d . U . . .
H018 H 0.514718 0.186405 0.074852 0.061 Uiso 1 1 calc R U . . .
C019 C 0.0304(5) 0.2494(4) 0.1282(4) 0.0469(14) Uani 1 1 d . U . . .
C01A C 0.3535(5) 0.3031(4) 0.1170(3) 0.0412(13) Uani 1 1 d . U . . .
H01A H 0.286661 0.296621 0.122176 0.049 Uiso 1 1 calc R U . . .
C01B C 0.2726(5) 0.6000(4) 0.4641(3) 0.0401(13) Uani 1 1 d . U . . .
H01B H 0.324073 0.582124 0.442643 0.048 Uiso 1 1 calc R U . . .
C01C C 0.1209(5) 0.3159(5) 0.5295(4) 0.0465(14) Uani 1 1 d . U . . .
H01C H 0.130858 0.323774 0.581606 0.056 Uiso 1 1 calc R U . . .
C01D C 0.2469(5) 0.4386(5) 0.0184(3) 0.0458(14) Uani 1 1 d . U . . .
H01D H 0.256123 0.380120 0.022543 0.055 Uiso 1 1 calc R U . . .
C01E C 0.4931(5) 0.7908(5) 0.3707(4) 0.0534(15) Uani 1 1 d . U . . .
C01F C 0.5406(4) 0.5971(4) 0.2317(3) 0.0401(13) Uani 1 1 d . U . . .
H01F H 0.520932 0.576093 0.276025 0.048 Uiso 1 1 calc R U . . .
C01G C 0.0722(5) 0.2196(5) 0.4161(4) 0.0481(14) Uani 1 1 d . U . . .
H01G H 0.047731 0.162556 0.391382 0.058 Uiso 1 1 calc R U . . .
C01H C 0.6211(5) 0.5344(5) 0.4088(3) 0.0451(14) Uani 1 1 d . U . . .
H01H H 0.656925 0.581406 0.442700 0.054 Uiso 1 1 calc R U . . .
C01I C 0.0872(5) 0.2303(5) 0.4935(4) 0.0491(14) Uani 1 1 d . U . . .
H01I H 0.074855 0.180544 0.521185 0.059 Uiso 1 1 calc R U . . .
C01J C 0.6340(5) 0.6518(4) 0.2330(4) 0.0457(14) Uani 1 1 d . U . . .
H01J H 0.676607 0.666168 0.277892 0.055 Uiso 1 1 calc R U . . .
C01K C 0.6635(5) 0.6850(5) 0.1671(4) 0.0519(15) Uani 1 1 d . U . . .
H01K H 0.725809 0.721712 0.167769 0.062 Uiso 1 1 calc R U . . .
C01L C 0.3098(5) 0.8518(5) 0.3700(4) 0.0551(16) Uani 1 1 d . U . . .
C01M C 0.5511(5) 0.3203(5) 0.1019(3) 0.0480(14) Uani 1 1 d . U . . .
H01M H 0.617761 0.326343 0.096463 0.058 Uiso 1 1 calc R U . . .
C01N C 0.5070(5) 0.6063(5) 0.0985(4) 0.0476(14) Uani 1 1 d . U . . .
H01N H 0.465668 0.590264 0.053203 0.057 Uiso 1 1 calc R U . . .
C01O C 0.0252(6) 0.2544(5) 0.0512(4) 0.0580(17) Uani 1 1 d . U . . .
H01O H 0.079742 0.284354 0.030929 0.070 Uiso 1 1 calc R U . . .
C01P C 0.5999(5) 0.6633(5) 0.1008(4) 0.0525(15) Uani 1 1 d . U . . .
H01P H 0.618902 0.686745 0.057111 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.3901(5) 0.2275(5) 0.0949(4) 0.0497(15) Uani 1 1 d . U . . .
H01Q H 0.347553 0.171447 0.084708 0.060 Uiso 1 1 calc R U . . .
C01R C 0.6179(5) 0.4192(5) 0.3126(4) 0.0454(14) Uani 1 1 d . U . . .
H01R H 0.651501 0.388333 0.281709 0.054 Uiso 1 1 calc R U . . .
C01S C -0.1609(5) 0.5000(6) 0.2397(4) 0.0553(16) Uani 1 1 d . U . . .
H01S H -0.222364 0.504231 0.214968 0.066 Uiso 1 1 calc R U . . .
C01T C 0.1733(5) 0.5425(6) -0.0510(4) 0.0561(16) Uani 1 1 d . U . . .
H01T H 0.132570 0.554160 -0.092438 0.067 Uiso 1 1 calc R U . . .
C01U C 0.6696(5) 0.4911(5) 0.3615(4) 0.0484(14) Uani 1 1 d . U . . .
H01U H 0.737649 0.509991 0.362202 0.058 Uiso 1 1 calc R U . . .
C01V C 0.4473(6) 0.8095(6) 0.1784(5) 0.0617(17) Uani 1 1 d . U . . .
H01V H 0.468620 0.756481 0.187697 0.074 Uiso 1 1 calc R U . . .
C01W C 0.4010(5) 0.8494(5) 0.2308(5) 0.0566(16) Uani 1 1 d . U . . .
C01X C 0.1392(5) 0.0803(4) 0.2563(4) 0.0490(15) Uani 1 1 d . U . . .
H01X H 0.152568 0.104579 0.306000 0.059 Uiso 1 1 calc R U . . .
C01Y C 0.1363(5) 0.0980(5) 0.1257(4) 0.0502(15) Uani 1 1 d . U . . .
H01Y H 0.145995 0.134502 0.086520 0.060 Uiso 1 1 calc R U . . .
C01Z C 0.1219(5) 0.6570(5) 0.5283(3) 0.0475(14) Uani 1 1 d . U . . .
H01Z H 0.070885 0.676471 0.549085 0.057 Uiso 1 1 calc R U . . .
C020 C 0.0908(6) -0.0476(5) 0.1671(5) 0.0666(19) Uani 1 1 d . U . . .
H020 H 0.067075 -0.109190 0.155827 0.080 Uiso 1 1 calc R U . . .
C021 C 0.1077(6) -0.0128(5) 0.2406(4) 0.0595(17) Uani 1 1 d . U . . .
H021 H 0.098499 -0.050309 0.279069 0.071 Uiso 1 1 calc R U . . .
C022 C 0.4619(7) 0.8479(6) 0.1126(5) 0.073(2) Uani 1 1 d . U . . .
H022 H 0.494033 0.821323 0.077692 0.088 Uiso 1 1 calc R U . . .
C023 C -0.0513(5) 0.2062(5) 0.1573(5) 0.0583(17) Uani 1 1 d . U . . .
H023 H -0.049523 0.203092 0.208818 0.070 Uiso 1 1 calc R U . . .
C024 C 0.1667(6) 0.8643(6) 0.4289(5) 0.0650(18) Uani 1 1 d . U . . .
H024 H 0.104184 0.838789 0.440193 0.078 Uiso 1 1 calc R U . . .
C025 C -0.1424(5) 0.4174(6) 0.2539(4) 0.0562(16) Uani 1 1 d . U . . .
H025 H -0.191187 0.365823 0.239194 0.067 Uiso 1 1 calc R U . . .
C026 C 0.5851(5) 0.8171(6) 0.3478(5) 0.068(2) Uani 1 1 d . U . . .
H026 H 0.591117 0.836422 0.300313 0.081 Uiso 1 1 calc R U . . .
C027 C 0.4867(6) 0.7640(5) 0.4430(5) 0.0668(19) Uani 1 1 d . U . . .
H027 H 0.424600 0.748665 0.458688 0.080 Uiso 1 1 calc R U . . .
C028 C 0.1879(6) 0.4575(6) -0.0431(4) 0.0579(17) Uani 1 1 d . U . . .
H028 H 0.157671 0.411440 -0.079809 0.069 Uiso 1 1 calc R U . . .
C029 C 0.1079(6) 0.0062(5) 0.1100(4) 0.0620(18) Uani 1 1 d . U . . .
H029 H 0.100462 -0.019107 0.060808 0.074 Uiso 1 1 calc R U . . .
C02B C 0.2108(8) 0.9518(6) 0.4551(6) 0.086(2) Uani 1 1 d . U . . .
H02B H 0.177832 0.985551 0.484133 0.104 Uiso 1 1 calc R U . . .
C02C C 0.4298(8) 0.9245(7) 0.0982(6) 0.088(2) Uani 1 1 d . U . . .
H02C H 0.440481 0.950103 0.053568 0.105 Uiso 1 1 calc R U . . .
C02D C -0.0613(7) 0.2145(6) 0.0046(5) 0.071(2) Uani 1 1 d . U . . .
H02D H -0.064375 0.217643 -0.047002 0.086 Uiso 1 1 calc R U . . .
C02E C 0.5695(7) 0.7594(6) 0.4918(5) 0.076(2) Uani 1 1 d . U . . .
H02E H 0.563412 0.740145 0.539343 0.091 Uiso 1 1 calc R U . . .
C02F C 0.6607(7) 0.7838(6) 0.4691(6) 0.078(2) Uani 1 1 d . U . . .
H02F H 0.716994 0.779968 0.501307 0.094 Uiso 1 1 calc R U . . .
C02G C 0.3670(7) 0.9270(6) 0.2159(6) 0.077(2) Uani 1 1 d . U . . .
H02G H 0.334512 0.953705 0.250504 0.092 Uiso 1 1 calc R U . . .
C02H C 0.6708(6) 0.8139(7) 0.3993(6) 0.078(2) Uani 1 1 d . U . . .
H02H H 0.733696 0.832200 0.385537 0.094 Uiso 1 1 calc R U . . .
C02J C -0.1375(6) 0.1668(6) 0.1087(6) 0.074(2) Uani 1 1 d . U . . .
H02J H -0.193037 0.137286 0.128031 0.088 Uiso 1 1 calc R U . . .
C02K C -0.1405(7) 0.1715(6) 0.0332(6) 0.075(2) Uani 1 1 d . U . . .
H02K H -0.197953 0.144664 0.001408 0.090 Uiso 1 1 calc R U . . .
C02L C 0.3011(8) 0.9885(7) 0.4390(7) 0.097(3) Uani 1 1 d . U . . .
H02L H 0.329023 1.048018 0.456353 0.116 Uiso 1 1 calc R U . . .
C02M C 0.3538(7) 0.9405(6) 0.3972(6) 0.085(2) Uani 1 1 d . U . . .
H02M H 0.416913 0.966651 0.387486 0.102 Uiso 1 1 calc R U . . .
C02N C 0.3819(8) 0.9648(7) 0.1486(7) 0.092(2) Uani 1 1 d . U . . .
H02N H 0.359537 1.016904 0.137857 0.110 Uiso 1 1 calc R U . . .
C02O C 0.7244(10) 0.9331(9) 0.1377(8) 0.119(4) Uani 1 1 d . U . . .
H02A H 0.721365 0.978396 0.177197 0.143 Uiso 1 1 calc R U . . .
H02I H 0.683472 0.876624 0.147424 0.143 Uiso 1 1 calc R U . . .
C02P C 0.8316(10) 0.9223(9) 0.1377(8) 0.116(3) Uani 1 1 d . U . . .
H02O H 0.857826 0.910699 0.187628 0.140 Uiso 1 1 calc R U . . .
H02P H 0.871319 0.978246 0.125511 0.140 Uiso 1 1 calc R U . . .
Br1 Br 0.0632(4) 1.0177(3) 0.5982(4) 0.206(2) Uani 0.5 1 d . . P . .
Br2 Br 0.8973(4) 0.8190(4) 0.3057(3) 0.200(2) Uani 0.5 1 d . . P . .
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'
Br Br -0.6763 1.2805 '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'
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
0 -10 0 0.0281
4 6 -8 0.0836
-1 1 -1 0.0136
1 -1 1 0.0046
-5 -3 10 0.1005
0 10 0 0.0412
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
P03 Os01 P04 171.47(5) . . ?
C00A Os01 P03 85.18(16) . . ?
C00A Os01 P04 86.49(15) . . ?
C00A Os01 C00C 77.6(2) . . ?
C00A Os01 C014 160.9(2) . . ?
C00C Os01 P03 88.19(15) . . ?
C00C Os01 P04 88.26(15) . . ?
C00C Os01 C014 119.6(2) . . ?
C00L Os01 P03 92.18(17) . . ?
C00L Os01 P04 95.05(17) . . ?
C00L Os01 C00A 160.2(2) . . ?
C00L Os01 C00C 82.6(2) . . ?
C00L Os01 C00N 125.1(2) . . ?
C00L Os01 C014 37.5(2) . . ?
C00N Os01 P03 91.43(16) . . ?
C00N Os01 P04 88.10(16) . . ?
C00N Os01 C00A 74.6(2) . . ?
C00N Os01 C00C 152.2(3) . . ?
C00N Os01 C014 88.1(2) . . ?
C014 Os01 P03 87.31(16) . . ?
C014 Os01 P04 101.18(16) . . ?
C00D P03 Os01 113.74(18) . . ?
C00D P03 C00Q 103.5(3) . . ?
C00J P03 Os01 119.1(2) . . ?
C00J P03 C00D 102.4(3) . . ?
C00J P03 C00Q 99.3(3) . . ?
C00Q P03 Os01 116.4(2) . . ?
C00I P04 Os01 120.4(2) . . ?
C00M P04 Os01 110.70(19) . . ?
C00M P04 C00I 102.3(3) . . ?
C00O P04 Os01 121.03(19) . . ?
C00O P04 C00I 98.3(3) . . ?
C00O P04 C00M 101.0(3) . . ?
C00G P005 C01E 109.8(3) . . ?
C00G P005 C01W 108.4(3) . . ?
C01E P005 C01W 110.0(4) . . ?
C01L P005 C00G 112.4(3) . . ?
C01L P005 C01E 106.4(3) . . ?
C01L P005 C01W 109.7(4) . . ?
C00F C00A Os01 117.6(4) . . ?
C00F C00A C00H 127.1(5) . . ?
C00H C00A Os01 115.1(4) . . ?
C00M C00B H00B 119.4 . . ?
C00V C00B H00B 119.4 . . ?
C00V C00B C00M 121.2(7) . . ?
C00R C00C Os01 113.0(4) . . ?
C00R C00C C00Y 117.4(5) . . ?
C00Y C00C Os01 129.6(4) . . ?
C00K C00D P03 119.2(5) . . ?
C00Z C00D P03 123.3(5) . . ?
C00Z C00D C00K 117.3(6) . . ?
C00T C00E H00E 119.9 . . ?
C01H C00E H00E 119.9 . . ?
C01H C00E C00T 120.2(6) . . ?
C00A C00F Br02 122.8(5) . . ?
C00A C00F C00G 115.7(5) . . ?
C00G C00F Br02 121.6(4) . . ?
C00F C00G P005 123.3(5) . . ?
C00N C00G P005 124.1(5) . . ?
C00N C00G C00F 112.5(5) . . ?
C00A C00H H00H 122.3 . . ?
C00R C00H C00A 115.4(5) . . ?
C00R C00H H00H 122.3 . . ?
C00S C00I P04 122.6(5) . . ?
C00S C00I C01A 118.2(6) . . ?
C01A C00I P04 119.2(5) . . ?
C00X C00J P03 121.9(5) . . ?
C00X C00J C01B 118.1(6) . . ?
C01B C00J P03 119.2(5) . . ?
C00D C00K H00K 119.0 . . ?
C011 C00K C00D 122.1(6) . . ?
C011 C00K H00K 119.0 . . ?
C012 C00L Os01 136.6(5) . . ?
C012 C00L C014 143.7(6) . . ?
C014 C00L Os01 79.7(4) . . ?
C00B C00M P04 118.4(5) . . ?
C01D C00M P04 123.9(5) . . ?
C01D C00M C00B 117.5(6) . . ?
Os01 C00N H00N 120.3 . . ?
C00G C00N Os01 119.4(5) . . ?
C00G C00N H00N 120.3 . . ?
C01F C00O P04 120.0(5) . . ?
C01F C00O C01N 118.6(6) . . ?
C01N C00O P04 120.4(5) . . ?
C00Q C00P H00P 119.6 . . ?
C00Q C00P C01G 120.8(6) . . ?
C01G C00P H00P 119.6 . . ?
C00P C00Q P03 119.9(5) . . ?
C016 C00Q P03 122.4(5) . . ?
C016 C00Q C00P 117.7(6) . . ?
C00C C00R H00R 120.6 . . ?
C00H C00R C00C 118.9(6) . . ?
C00H C00R H00R 120.6 . . ?
C00I C00S H00S 119.9 . . ?
C01M C00S C00I 120.2(6) . . ?
C01M C00S H00S 119.9 . . ?
C00E C00T C014 119.7(6) . . ?
C010 C00T C00E 118.0(6) . . ?
C010 C00T C014 122.2(6) . . ?
C01X C00U C00W 120.7(6) . . ?
C01X C00U C01Y 117.8(6) . . ?
C01Y C00U C00W 121.5(6) . . ?
C00B C00V H00V 120.1 . . ?
C01T C00V C00B 119.7(7) . . ?
C01T C00V H00V 120.1 . . ?
C00Y C00W C00U 121.0(5) . . ?
C00Y C00W C012 122.4(6) . . ?
C012 C00W C00U 116.6(5) . . ?
C00J C00X H00X 119.2 . . ?
C00J C00X C01Z 121.6(6) . . ?
C01Z C00X H00X 119.2 . . ?
C00C C00Y C019 117.0(5) . . ?
C00W C00Y C00C 124.5(5) . . ?
C00W C00Y C019 118.2(5) . . ?
C00D C00Z H00Z 119.2 . . ?
C00D C00Z C025 121.7(7) . . ?
C025 C00Z H00Z 119.2 . . ?
C00T C010 H010 119.8 . . ?
C01R C010 C00T 120.3(6) . . ?
C01R C010 H010 119.8 . . ?
C00K C011 H011 121.0 . . ?
C00K C011 C01S 117.9(7) . . ?
C01S C011 H011 121.0 . . ?
C00L C012 C00W 123.9(6) . . ?
C00L C012 H012 118.1 . . ?
C00W C012 H012 118.1 . . ?
C017 C013 H013 119.6 . . ?
C017 C013 C01B 120.8(6) . . ?
C01B C013 H013 119.6 . . ?
Os01 C014 H014 113.2 . . ?
C00L C014 Os01 62.8(3) . . ?
C00L C014 C00T 124.9(6) . . ?
C00L C014 H014 113.2 . . ?
C00T C014 Os01 120.4(4) . . ?
C00T C014 H014 113.2 . . ?
C01L C015 H015 119.7 . . ?
C01L C015 C024 120.6(7) . . ?
C024 C015 H015 119.7 . . ?
C00Q C016 H016 119.2 . . ?
C01C C016 C00Q 121.6(6) . . ?
C01C C016 H016 119.2 . . ?
C013 C017 H017 120.2 . . ?
C013 C017 C01Z 119.5(6) . . ?
C01Z C017 H017 120.2 . . ?
C01M C018 H018 120.3 . . ?
C01M C018 C01Q 119.4(6) . . ?
C01Q C018 H018 120.3 . . ?
C01O C019 C00Y 120.5(6) . . ?
C023 C019 C00Y 120.3(6) . . ?
C023 C019 C01O 119.2(7) . . ?
C00I C01A H01A 119.6 . . ?
C00I C01A C01Q 120.9(6) . . ?
C01Q C01A H01A 119.6 . . ?
C00J C01B H01B 119.9 . . ?
C013 C01B C00J 120.2(6) . . ?
C013 C01B H01B 119.9 . . ?
C016 C01C H01C 119.8 . . ?
C016 C01C C01I 120.5(6) . . ?
C01I C01C H01C 119.8 . . ?
C00M C01D H01D 119.6 . . ?
C028 C01D C00M 120.8(7) . . ?
C028 C01D H01D 119.6 . . ?
C026 C01E P005 124.1(7) . . ?
C026 C01E C027 119.5(7) . . ?
C027 C01E P005 116.4(6) . . ?
C00O C01F H01F 119.4 . . ?
C01J C01F C00O 121.1(6) . . ?
C01J C01F H01F 119.4 . . ?
C00P C01G H01G 119.9 . . ?
C01I C01G C00P 120.2(6) . . ?
C01I C01G H01G 119.9 . . ?
C00E C01H H01H 119.5 . . ?
C01U C01H C00E 121.1(6) . . ?
C01U C01H H01H 119.5 . . ?
C01C C01I H01I 120.4 . . ?
C01G C01I C01C 119.2(6) . . ?
C01G C01I H01I 120.4 . . ?
C01F C01J H01J 120.0 . . ?
C01F C01J C01K 119.9(6) . . ?
C01K C01J H01J 120.0 . . ?
C01J C01K H01K 120.2 . . ?
C01P C01K C01J 119.6(6) . . ?
C01P C01K H01K 120.2 . . ?
C015 C01L P005 122.8(5) . . ?
C015 C01L C02M 119.4(7) . . ?
C02M C01L P005 117.8(6) . . ?
C00S C01M H01M 119.2 . . ?
C018 C01M C00S 121.5(6) . . ?
C018 C01M H01M 119.2 . . ?
C00O C01N H01N 120.1 . . ?
C01P C01N C00O 119.8(6) . . ?
C01P C01N H01N 120.1 . . ?
C019 C01O H01O 120.0 . . ?
C019 C01O C02D 120.0(8) . . ?
C02D C01O H01O 120.0 . . ?
C01K C01P C01N 120.8(6) . . ?
C01K C01P H01P 119.6 . . ?
C01N C01P H01P 119.6 . . ?
C018 C01Q C01A 119.8(7) . . ?
C018 C01Q H01Q 120.1 . . ?
C01A C01Q H01Q 120.1 . . ?
C010 C01R H01R 119.9 . . ?
C01U C01R C010 120.2(6) . . ?
C01U C01R H01R 119.9 . . ?
C011 C01S H01S 119.5 . . ?
C025 C01S C011 121.0(7) . . ?
C025 C01S H01S 119.5 . . ?
C00V C01T H01T 120.2 . . ?
C028 C01T C00V 119.6(7) . . ?
C028 C01T H01T 120.2 . . ?
C01H C01U C01R 120.1(6) . . ?
C01H C01U H01U 120.0 . . ?
C01R C01U H01U 120.0 . . ?
C01W C01V H01V 120.0 . . ?
C022 C01V H01V 120.0 . . ?
C022 C01V C01W 120.0(8) . . ?
C01V C01W P005 117.7(6) . . ?
C01V C01W C02G 119.8(8) . . ?
C02G C01W P005 122.2(6) . . ?
C00U C01X H01X 119.4 . . ?
C00U C01X C021 121.2(7) . . ?
C021 C01X H01X 119.4 . . ?
C00U C01Y H01Y 119.4 . . ?
C029 C01Y C00U 121.2(7) . . ?
C029 C01Y H01Y 119.4 . . ?
C00X C01Z H01Z 120.1 . . ?
C017 C01Z C00X 119.8(6) . . ?
C017 C01Z H01Z 120.1 . . ?
C021 C020 H020 119.3 . . ?
C021 C020 C029 121.4(7) . . ?
C029 C020 H020 119.3 . . ?
C01X C021 H021 120.7 . . ?
C020 C021 C01X 118.6(7) . . ?
C020 C021 H021 120.7 . . ?
C01V C022 H022 119.9 . . ?
C02C C022 C01V 120.3(9) . . ?
C02C C022 H022 119.9 . . ?
C019 C023 H023 120.3 . . ?
C019 C023 C02J 119.3(8) . . ?
C02J C023 H023 120.3 . . ?
C015 C024 H024 120.3 . . ?
C02B C024 C015 119.3(8) . . ?
C02B C024 H024 120.3 . . ?
C00Z C025 H025 120.0 . . ?
C01S C025 C00Z 120.0(7) . . ?
C01S C025 H025 120.0 . . ?
C01E C026 H026 120.9 . . ?
C01E C026 C02H 118.2(9) . . ?
C02H C026 H026 120.9 . . ?
C01E C027 H027 119.0 . . ?
C02E C027 C01E 122.1(8) . . ?
C02E C027 H027 119.0 . . ?
C01D C028 H028 119.5 . . ?
C01T C028 C01D 121.0(7) . . ?
C01T C028 H028 119.5 . . ?
C01Y C029 H029 120.2 . . ?
C020 C029 C01Y 119.6(7) . . ?
C020 C029 H029 120.2 . . ?
C024 C02B H02B 119.8 . . ?
C02L C02B C024 120.3(8) . . ?
C02L C02B H02B 119.8 . . ?
C022 C02C H02C 119.5 . . ?
C022 C02C C02N 121.0(9) . . ?
C02N C02C H02C 119.5 . . ?
C01O C02D H02D 119.7 . . ?
C02K C02D C01O 120.6(9) . . ?
C02K C02D H02D 119.7 . . ?
C027 C02E H02E 120.6 . . ?
C02F C02E C027 118.8(10) . . ?
C02F C02E H02E 120.6 . . ?
C02E C02F H02F 119.4 . . ?
C02H C02F C02E 121.1(9) . . ?
C02H C02F H02F 119.4 . . ?
C01W C02G H02G 120.4 . . ?
C01W C02G C02N 119.3(9) . . ?
C02N C02G H02G 120.4 . . ?
C026 C02H H02H 119.8 . . ?
C02F C02H C026 120.3(8) . . ?
C02F C02H H02H 119.8 . . ?
C023 C02J H02J 119.8 . . ?
C02K C02J C023 120.5(9) . . ?
C02K C02J H02J 119.8 . . ?
C02D C02K C02J 120.4(8) . . ?
C02D C02K H02K 119.8 . . ?
C02J C02K H02K 119.8 . . ?
C02B C02L H02L 119.0 . . ?
C02B C02L C02M 121.9(9) . . ?
C02M C02L H02L 119.0 . . ?
C01L C02M H02M 120.8 . . ?
C02L C02M C01L 118.4(8) . . ?
C02L C02M H02M 120.8 . . ?
C02C C02N C02G 119.6(9) . . ?
C02C C02N H02N 120.2 . . ?
C02G C02N H02N 120.2 . . ?
Cl06 C02O H02A 109.6 . . ?
Cl06 C02O H02I 109.6 . . ?
H02A C02O H02I 108.2 . . ?
C02P C02O Cl06 110.1(10) . . ?
C02P C02O H02A 109.6 . . ?
C02P C02O H02I 109.6 . . ?
Cl07 C02P H02O 109.1 . . ?
Cl07 C02P H02P 109.1 . . ?
C02O C02P Cl07 112.6(9) . . ?
C02O C02P H02O 109.1 . . ?
C02O C02P H02P 109.1 . . ?
H02O C02P H02P 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
Os01 P03 2.4147(14) . ?
Os01 P04 2.4593(14) . ?
Os01 C00A 2.108(5) . ?
Os01 C00C 2.115(6) . ?
Os01 C00L 2.020(6) . ?
Os01 C00N 2.091(6) . ?
Os01 C014 2.235(6) . ?
Br02 C00F 1.908(6) . ?
P03 C00D 1.832(6) . ?
P03 C00J 1.827(6) . ?
P03 C00Q 1.847(6) . ?
P04 C00I 1.843(6) . ?
P04 C00M 1.839(6) . ?
P04 C00O 1.831(6) . ?
P005 C00G 1.794(6) . ?
P005 C01E 1.802(7) . ?
P005 C01L 1.789(7) . ?
P005 C01W 1.810(8) . ?
Cl06 C02O 1.793(13) . ?
Cl07 C02P 1.759(13) . ?
C00A C00F 1.347(9) . ?
C00A C00H 1.418(8) . ?
C00B H00B 0.9300 . ?
C00B C00M 1.397(9) . ?
C00B C00V 1.381(9) . ?
C00C C00R 1.421(9) . ?
C00C C00Y 1.454(9) . ?
C00D C00K 1.407(9) . ?
C00D C00Z 1.377(9) . ?
C00E H00E 0.9300 . ?
C00E C00T 1.410(9) . ?
C00E C01H 1.373(9) . ?
C00F C00G 1.438(9) . ?
C00G C00N 1.364(9) . ?
C00H H00H 0.9300 . ?
C00H C00R 1.352(9) . ?
C00I C00S 1.398(9) . ?
C00I C01A 1.397(9) . ?
C00J C00X 1.376(9) . ?
C00J C01B 1.397(9) . ?
C00K H00K 0.9300 . ?
C00K C011 1.384(9) . ?
C00L C012 1.349(9) . ?
C00L C014 1.383(8) . ?
C00M C01D 1.380(9) . ?
C00N H00N 0.9300 . ?
C00O C01F 1.392(9) . ?
C00O C01N 1.407(9) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.394(9) . ?
C00P C01G 1.399(9) . ?
C00Q C016 1.390(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C01M 1.382(9) . ?
C00T C010 1.402(9) . ?
C00T C014 1.478(9) . ?
C00U C00W 1.482(9) . ?
C00U C01X 1.391(9) . ?
C00U C01Y 1.393(9) . ?
C00V H00V 0.9300 . ?
C00V C01T 1.375(11) . ?
C00W C00Y 1.386(9) . ?
C00W C012 1.427(8) . ?
C00X H00X 0.9300 . ?
C00X C01Z 1.393(9) . ?
C00Y C019 1.512(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C025 1.380(10) . ?
C010 H010 0.9300 . ?
C010 C01R 1.384(9) . ?
C011 H011 0.9300 . ?
C011 C01S 1.397(11) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C017 1.376(10) . ?
C013 C01B 1.390(9) . ?
C014 H014 0.9800 . ?
C015 H015 0.9300 . ?
C015 C01L 1.378(10) . ?
C015 C024 1.382(10) . ?
C016 H016 0.9300 . ?
C016 C01C 1.376(9) . ?
C017 H017 0.9300 . ?
C017 C01Z 1.374(10) . ?
C018 H018 0.9300 . ?
C018 C01M 1.376(10) . ?
C018 C01Q 1.382(10) . ?
C019 C01O 1.388(10) . ?
C019 C023 1.373(10) . ?
C01A H01A 0.9300 . ?
C01A C01Q 1.401(9) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01I 1.385(10) . ?
C01D H01D 0.9300 . ?
C01D C028 1.378(10) . ?
C01E C026 1.380(10) . ?
C01E C027 1.397(12) . ?
C01F H01F 0.9300 . ?
C01F C01J 1.392(9) . ?
C01G H01G 0.9300 . ?
C01G C01I 1.381(10) . ?
C01H H01H 0.9300 . ?
C01H C01U 1.363(10) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01K 1.395(10) . ?
C01K H01K 0.9300 . ?
C01K C01P 1.379(10) . ?
C01L C02M 1.399(11) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01P 1.399(10) . ?
C01O H01O 0.9300 . ?
C01O C02D 1.389(11) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01U 1.382(9) . ?
C01S H01S 0.9300 . ?
C01S C025 1.366(11) . ?
C01T H01T 0.9300 . ?
C01T C028 1.361(11) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01W 1.379(11) . ?
C01V C022 1.373(11) . ?
C01W C02G 1.385(11) . ?
C01X H01X 0.9300 . ?
C01X C021 1.396(10) . ?
C01Y H01Y 0.9300 . ?
C01Y C029 1.374(10) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C021 1.371(11) . ?
C020 C029 1.368(12) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C022 C02C 1.356(13) . ?
C023 H023 0.9300 . ?
C023 C02J 1.400(10) . ?
C024 H024 0.9300 . ?
C024 C02B 1.378(13) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C02H 1.431(12) . ?
C027 H027 0.9300 . ?
C027 C02E 1.379(12) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02B H02B 0.9300 . ?
C02B C02L 1.340(14) . ?
C02C H02C 0.9300 . ?
C02C C02N 1.370(14) . ?
C02D H02D 0.9300 . ?
C02D C02K 1.340(14) . ?
C02E H02E 0.9300 . ?
C02E C02F 1.366(13) . ?
C02F H02F 0.9300 . ?
C02F C02H 1.378(14) . ?
C02G H02G 0.9300 . ?
C02G C02N 1.394(13) . ?
C02H H02H 0.9300 . ?
C02J H02J 0.9300 . ?
C02J C02K 1.362(13) . ?
C02K H02K 0.9300 . ?
C02L H02L 0.9300 . ?
C02L C02M 1.382(12) . ?
C02M H02M 0.9300 . ?
C02N H02N 0.9300 . ?
C02O H02A 0.9700 . ?
C02O H02I 0.9700 . ?
C02O C02P 1.531(17) . ?
C02P H02O 0.9700 . ?
C02P H02P 0.9700 . ?
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
Os01 P03 C00D C00K -83.2(5) . . . . ?
Os01 P03 C00D C00Z 92.3(5) . . . . ?
Os01 P03 C00J C00X 152.8(4) . . . . ?
Os01 P03 C00J C01B -37.9(6) . . . . ?
Os01 P03 C00Q C00P -56.4(5) . . . . ?
Os01 P03 C00Q C016 124.3(5) . . . . ?
Os01 P04 C00I C00S -129.4(4) . . . . ?
Os01 P04 C00I C01A 49.7(5) . . . . ?
Os01 P04 C00M C00B 77.2(5) . . . . ?
Os01 P04 C00M C01D -98.4(5) . . . . ?
Os01 P04 C00O C01F 41.3(6) . . . . ?
Os01 P04 C00O C01N -149.7(4) . . . . ?
Os01 C00A C00F Br02 -175.2(3) . . . . ?
Os01 C00A C00F C00G 5.0(7) . . . . ?
Os01 C00A C00H C00R -3.2(7) . . . . ?
Os01 C00C C00R C00H -0.8(7) . . . . ?
Os01 C00C C00Y C00W -0.8(9) . . . . ?
Os01 C00C C00Y C019 174.3(4) . . . . ?
Os01 C00L C012 C00W -8.0(10) . . . . ?
Os01 C00L C014 C00T -109.6(5) . . . . ?
Br02 C00F C00G P005 -5.9(7) . . . . ?
Br02 C00F C00G C00N 177.2(4) . . . . ?
P03 C00D C00K C011 176.2(5) . . . . ?
P03 C00D C00Z C025 -175.3(5) . . . . ?
P03 C00J C00X C01Z 170.5(5) . . . . ?
P03 C00J C01B C013 -169.2(5) . . . . ?
P03 C00Q C016 C01C 178.3(5) . . . . ?
P04 C00I C00S C01M 178.9(5) . . . . ?
P04 C00I C01A C01Q -179.3(5) . . . . ?
P04 C00M C01D C028 175.0(5) . . . . ?
P04 C00O C01F C01J 168.6(5) . . . . ?
P04 C00O C01N C01P -170.4(5) . . . . ?
P005 C00G C00N Os01 -177.1(3) . . . . ?
P005 C01E C026 C02H 179.3(6) . . . . ?
P005 C01E C027 C02E 179.3(7) . . . . ?
P005 C01L C02M C02L 178.2(9) . . . . ?
P005 C01W C02G C02N -175.8(8) . . . . ?
Cl06 C02O C02P Cl07 -64.7(11) . . . . ?
C00A C00F C00G P005 173.8(4) . . . . ?
C00A C00F C00G C00N -3.1(8) . . . . ?
C00A C00H C00R C00C 2.6(8) . . . . ?
C00B C00M C01D C028 -0.6(9) . . . . ?
C00B C00V C01T C028 -1.7(10) . . . . ?
C00C C00Y C019 C01O 72.9(8) . . . . ?
C00C C00Y C019 C023 -106.2(7) . . . . ?
C00D P03 C00J C00X 26.3(6) . . . . ?
C00D P03 C00J C01B -164.4(5) . . . . ?
C00D P03 C00Q C00P 69.2(5) . . . . ?
C00D P03 C00Q C016 -110.1(5) . . . . ?
C00D C00K C011 C01S -1.1(9) . . . . ?
C00D C00Z C025 C01S -0.4(10) . . . . ?
C00E C00T C010 C01R -2.3(9) . . . . ?
C00E C00T C014 Os01 94.9(6) . . . . ?
C00E C00T C014 C00L 171.2(6) . . . . ?
C00E C01H C01U C01R -2.2(10) . . . . ?
C00F C00A C00H C00R -178.8(6) . . . . ?
C00F C00G C00N Os01 -0.2(7) . . . . ?
C00G P005 C01E C026 109.5(7) . . . . ?
C00G P005 C01E C027 -72.4(6) . . . . ?
C00G P005 C01L C015 -2.7(8) . . . . ?
C00G P005 C01L C02M 178.8(7) . . . . ?
C00G P005 C01W C01V -53.0(7) . . . . ?
C00G P005 C01W C02G 121.7(7) . . . . ?
C00H C00A C00F Br02 0.3(9) . . . . ?
C00H C00A C00F C00G -179.4(5) . . . . ?
C00I P04 C00M C00B -153.4(5) . . . . ?
C00I P04 C00M C01D 31.1(6) . . . . ?
C00I P04 C00O C01F -91.9(5) . . . . ?
C00I P04 C00O C01N 77.1(5) . . . . ?
C00I C00S C01M C018 -0.4(9) . . . . ?
C00I C01A C01Q C018 1.0(10) . . . . ?
C00J P03 C00D C00K 46.7(5) . . . . ?
C00J P03 C00D C00Z -137.8(5) . . . . ?
C00J P03 C00Q C00P 174.4(5) . . . . ?
C00J P03 C00Q C016 -4.9(6) . . . . ?
C00J C00X C01Z C017 -1.5(10) . . . . ?
C00K C00D C00Z C025 0.2(9) . . . . ?
C00K C011 C01S C025 1.0(10) . . . . ?
C00M P04 C00I C00S 107.5(5) . . . . ?
C00M P04 C00I C01A -73.4(5) . . . . ?
C00M P04 C00O C01F 163.8(5) . . . . ?
C00M P04 C00O C01N -27.2(6) . . . . ?
C00M C00B C00V C01T 1.4(10) . . . . ?
C00M C01D C028 C01T 0.3(11) . . . . ?
C00O P04 C00I C00S 4.2(5) . . . . ?
C00O P04 C00I C01A -176.7(5) . . . . ?
C00O P04 C00M C00B -52.3(5) . . . . ?
C00O P04 C00M C01D 132.2(5) . . . . ?
C00O C01F C01J C01K 1.3(9) . . . . ?
C00O C01N C01P C01K 2.4(10) . . . . ?
C00P C00Q C016 C01C -1.0(9) . . . . ?
C00P C01G C01I C01C 1.8(10) . . . . ?
C00Q P03 C00D C00K 149.6(5) . . . . ?
C00Q P03 C00D C00Z -35.0(6) . . . . ?
C00Q P03 C00J C00X -79.8(6) . . . . ?
C00Q P03 C00J C01B 89.5(5) . . . . ?
C00Q C00P C01G C01I -2.9(9) . . . . ?
C00Q C016 C01C C01I 0.0(10) . . . . ?
C00R C00C C00Y C00W 179.1(5) . . . . ?
C00R C00C C00Y C019 -5.8(8) . . . . ?
C00S C00I C01A C01Q -0.2(9) . . . . ?
C00T C00E C01H C01U -0.4(10) . . . . ?
C00T C010 C01R C01U -0.1(10) . . . . ?
C00U C00W C00Y C00C -178.1(5) . . . . ?
C00U C00W C00Y C019 6.9(9) . . . . ?
C00U C00W C012 C00L -178.0(6) . . . . ?
C00U C01X C021 C020 1.6(11) . . . . ?
C00U C01Y C029 C020 1.9(12) . . . . ?
C00V C00B C00M P04 -176.1(5) . . . . ?
C00V C00B C00M C01D -0.3(9) . . . . ?
C00V C01T C028 C01D 0.9(11) . . . . ?
C00W C00U C01X C021 176.1(6) . . . . ?
C00W C00U C01Y C029 -177.8(6) . . . . ?
C00W C00Y C019 C01O -111.7(7) . . . . ?
C00W C00Y C019 C023 69.2(8) . . . . ?
C00X C00J C01B C013 0.5(9) . . . . ?
C00Y C00C C00R C00H 179.4(5) . . . . ?
C00Y C00W C012 C00L 1.0(9) . . . . ?
C00Y C019 C01O C02D 179.8(6) . . . . ?
C00Y C019 C023 C02J -179.9(6) . . . . ?
C00Z C00D C00K C011 0.5(9) . . . . ?
C010 C00T C014 Os01 -83.1(7) . . . . ?
C010 C00T C014 C00L -6.8(9) . . . . ?
C010 C01R C01U C01H 2.4(10) . . . . ?
C011 C01S C025 C00Z -0.3(11) . . . . ?
C012 C00L C014 Os01 -177.9(10) . . . . ?
C012 C00L C014 C00T 72.5(11) . . . . ?
C012 C00W C00Y C00C 2.9(9) . . . . ?
C012 C00W C00Y C019 -172.2(6) . . . . ?
C013 C017 C01Z C00X 0.2(11) . . . . ?
C014 C00L C012 C00W 169.0(8) . . . . ?
C014 C00T C010 C01R 175.7(6) . . . . ?
C015 C01L C02M C02L -0.3(16) . . . . ?
C015 C024 C02B C02L -0.2(16) . . . . ?
C016 C01C C01I C01G -0.4(10) . . . . ?
C017 C013 C01B C00J -1.7(10) . . . . ?
C019 C01O C02D C02K 0.4(12) . . . . ?
C019 C023 C02J C02K -0.2(12) . . . . ?
C01A C00I C00S C01M -0.1(9) . . . . ?
C01B C00J C00X C01Z 1.1(9) . . . . ?
C01B C013 C017 C01Z 1.4(11) . . . . ?
C01E P005 C00G C00F -172.2(5) . . . . ?
C01E P005 C00G C00N 4.3(6) . . . . ?
C01E P005 C01L C015 -123.0(7) . . . . ?
C01E P005 C01L C02M 58.6(8) . . . . ?
C01E P005 C01W C01V 67.2(7) . . . . ?
C01E P005 C01W C02G -118.2(7) . . . . ?
C01E C026 C02H C02F 1.0(12) . . . . ?
C01E C027 C02E C02F 1.4(13) . . . . ?
C01F C00O C01N C01P -1.2(9) . . . . ?
C01F C01J C01K C01P -0.1(10) . . . . ?
C01G C00P C00Q P03 -176.9(5) . . . . ?
C01G C00P C00Q C016 2.4(9) . . . . ?
C01H C00E C00T C010 2.6(9) . . . . ?
C01H C00E C00T C014 -175.5(6) . . . . ?
C01J C01K C01P C01N -1.7(10) . . . . ?
C01L P005 C00G C00F 69.5(6) . . . . ?
C01L P005 C00G C00N -114.0(6) . . . . ?
C01L P005 C01E C026 -128.6(6) . . . . ?
C01L P005 C01E C027 49.5(7) . . . . ?
C01L P005 C01W C01V -176.0(6) . . . . ?
C01L P005 C01W C02G -1.4(8) . . . . ?
C01L C015 C024 C02B 1.3(13) . . . . ?
C01M C018 C01Q C01A -1.5(10) . . . . ?
C01N C00O C01F C01J -0.6(9) . . . . ?
C01O C019 C023 C02J 1.0(11) . . . . ?
C01O C02D C02K C02J 0.5(13) . . . . ?
C01Q C018 C01M C00S 1.2(10) . . . . ?
C01V C01W C02G C02N -1.3(14) . . . . ?
C01V C022 C02C C02N -0.3(16) . . . . ?
C01W P005 C00G C00F -52.0(6) . . . . ?
C01W P005 C00G C00N 124.5(5) . . . . ?
C01W P005 C01E C026 -9.7(7) . . . . ?
C01W P005 C01E C027 168.3(6) . . . . ?
C01W P005 C01L C015 118.0(7) . . . . ?
C01W P005 C01L C02M -60.4(8) . . . . ?
C01W C01V C022 C02C -0.9(14) . . . . ?
C01W C02G C02N C02C 0.1(16) . . . . ?
C01X C00U C00W C00Y -129.3(7) . . . . ?
C01X C00U C00W C012 49.7(8) . . . . ?
C01X C00U C01Y C029 2.3(10) . . . . ?
C01Y C00U C00W C00Y 50.8(9) . . . . ?
C01Y C00U C00W C012 -130.2(6) . . . . ?
C01Y C00U C01X C021 -4.0(10) . . . . ?
C021 C020 C029 C01Y -4.5(13) . . . . ?
C022 C01V C01W P005 176.5(7) . . . . ?
C022 C01V C01W C02G 1.7(13) . . . . ?
C022 C02C C02N C02G 0.8(17) . . . . ?
C023 C019 C01O C02D -1.1(11) . . . . ?
C023 C02J C02K C02D -0.5(13) . . . . ?
C024 C015 C01L P005 -179.5(6) . . . . ?
C024 C015 C01L C02M -1.1(13) . . . . ?
C024 C02B C02L C02M -1.2(19) . . . . ?
C026 C01E C027 C02E -2.6(12) . . . . ?
C027 C01E C026 C02H 1.3(11) . . . . ?
C027 C02E C02F C02H 1.1(13) . . . . ?
C029 C020 C021 C01X 2.8(12) . . . . ?
C02B C02L C02M C01L 1.4(19) . . . . ?
C02E C02F C02H C026 -2.3(13) . . . . ?
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 0.367 0.878 0.696 192.5 55.5 ?
2 0.633 0.122 0.304 192.5 56.2 ?
