#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:11:34 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568945.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_1568945
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 Os P3, C H2 Cl2, B F4'
_chemical_formula_sum            'C64 H54 B Cl4 F4 Os P3'
_chemical_formula_weight         1334.79
_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             2022-09-23
_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                93.9940(10)
_cell_angle_beta                 94.966(2)
_cell_angle_gamma                95.826(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1361(2)
_cell_length_b                   12.2229(2)
_cell_length_c                   22.8285(4)
_cell_measurement_reflns_used    20513
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      73.8700
_cell_measurement_theta_min      3.6510
_cell_volume                     2794.32(9)
_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      99.98(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  36.00   0.50    1.00    --  -43.10  19.00 -60.00  120
  2  ω    -25.00  38.00   0.50    1.00    --  -43.10  19.00-150.00  126
  3  ω    -25.00  10.00   0.50    1.00    --  -43.10  19.00 -90.00   70
  4  ω    -44.00 -17.00   0.50    1.60    --  -90.25  45.00   0.00   54
  5  ω    -50.00 -18.00   0.50    1.60    --  -90.25  45.00 -30.00   64
  6  ω    -51.00 -26.00   0.50    1.60    --  -90.25  45.00-120.00   50
  7  ω    -50.00 -16.00   0.50    1.60    --  -90.25  45.00-150.00   68
  8  ω    -87.00 -60.00   0.50    1.60    --  -90.25 148.00 -79.00   54
  9  ω   -105.00 -66.00   0.50    1.00    --  -43.10 148.00 -79.00   78
 10  ω    -67.00 -41.00   0.50    1.60    --  -90.25 125.00  60.00   52
 11  ω    -77.00 -52.00   0.50    1.60    --  -90.25 124.00 115.00   50
 12  ω    -87.00 -25.00   0.50    1.00    --  -43.10 124.00 115.00  124
 13  ω    -71.00 -16.00   0.50    1.60    --  -90.25  61.00 150.00  110
 14  ω    -45.00 -13.00   0.50    1.60    --  -90.25  45.00  90.00   64
 15  ω    -98.00 -72.00   0.50    1.00    --  -43.10-124.00  36.00   52
 16  ω   -104.00 -73.00   0.50    1.00    --  -43.10-125.00  90.00   62
 17  ω   -135.00 -83.00   0.50    1.60    --  -90.25-124.00  36.00  104
 18  ω   -110.00 -60.00   0.50    1.00    --  -43.10-148.00-128.00  100
 19  ω     36.00 117.00   0.50    1.00    --   43.10  77.00 -60.00  162
 20  ω     77.00 130.00   0.50    1.60    --  107.76 148.00 -79.00  106
 21  ω     92.00 123.00   0.50    1.60    --  107.76 125.00 -30.00   62
 22  ω    145.00 171.00   0.50    1.60    --  107.76 125.00  30.00   52
 23  ω    125.00 172.00   0.50    1.60    --  107.76  61.00 120.00   94
 24  ω    111.00 136.00   0.50    1.60    --  107.76 124.00 115.00   50
 25  ω     93.00 153.00   0.50    1.60    --  107.76 125.00  60.00  120
 26  ω     84.00 110.00   0.50    1.60    --  107.76  30.00   0.00   52
 27  ω    118.00 165.00   0.50    1.60    --  107.76  30.00   0.00   94
 28  ω     95.00 121.00   0.50    1.60    --  107.76 125.00  30.00   52
 29  ω     92.00 117.00   0.50    1.60    --  107.76  61.00 120.00   50
 30  ω     35.00  66.00   0.50    1.60    --  107.76 -61.00  60.00   62
 31  ω     50.00 105.00   0.50    1.60    --  107.76 -77.00  60.00  110
 32  ω     70.00 110.00   0.50    1.60    --  107.76-124.00  36.00   80
 33  ω     78.00 103.00   0.50    1.60    --  107.76 -77.00 -30.00   50
 34  ω     70.00 104.00   0.50    1.60    --  107.76 -94.00 -60.00   68
 35  ω     88.00 133.00   0.50    1.60    --  107.76-148.00-128.00   90
 36  ω     69.00  94.00   0.50    1.00    --   43.10-148.00-128.00   50
 37  ω     44.00  73.00   0.50    1.60    --  107.76 -77.00 -30.00   58
 38  ω     56.00 116.00   0.50    1.60    --  107.76-125.00 -30.00  120
 39  ω     72.00 106.00   0.50    1.60    --  107.76 -94.00  60.00   68
 40  ω     41.00  66.00   0.50    1.60    --  107.76 -61.00 -30.00   50
 41  ω     33.00  69.00   0.50    1.60    --  107.76 -61.00   0.00   72
 42  ω     35.00 115.00   0.50    1.60    --  107.76-125.00  90.00  160
 43  ω     33.00 108.00   0.50    1.60    --  107.76 -94.00 150.00  150
 44  ω     31.00  69.00   0.50    1.00    --   43.10-124.00  36.00   76
 45  ω     34.00 110.50   0.50    1.60    --  107.76-125.00 -90.00  153
 46  ω     40.00  65.00   0.50    1.60    --  107.76 -61.00-180.00   50
 47  ω     36.00  71.00   0.50    1.60    --  107.76 -61.00-120.00   70
 48  ω     41.00 100.00   0.50    1.60    --  107.76-125.00-120.00  118
 49  ω     82.00 176.00   0.50    1.60    --  107.76  45.00 -90.00  188
 50  ω    107.00 133.00   0.50    1.60    --  107.76 125.00-150.00   52
 51  ω     93.00 127.00   0.50    1.60    --  107.76 125.00-180.00   68
 52  ω   -129.00-104.00   0.50    1.60    --  -90.25-148.00-128.00   50
 53  ω   -165.00 -85.00   0.50    1.60    --  -90.25 -45.00  90.00  160
;
_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      0.1429968000
_diffrn_orient_matrix_UB_12      -0.0100090000
_diffrn_orient_matrix_UB_13      -0.0161204000
_diffrn_orient_matrix_UB_21      -0.0474034000
_diffrn_orient_matrix_UB_22      0.0034117000
_diffrn_orient_matrix_UB_23      -0.0657482000
_diffrn_orient_matrix_UB_31      0.0292416000
_diffrn_orient_matrix_UB_32      0.1266516000
_diffrn_orient_matrix_UB_33      0.0058938000
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35168
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.594
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.331
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.392
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.074
_refine_diff_density_max         3.079
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0434
_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)+(0.0490P)²+15.4014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10425
_reflns_number_total             11065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01491f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1568944--1568946.cif.'
_cod_database_code               1568945
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C64 H54 B Cl4 F4 Os P3'
_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. Others
 Fixed Sof: F022(0.75) F026(0.25)
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C3(H3A,H3B), C025(H02A,H02B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C1(H1), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
  C00X(H00X), C00Y(H00Y), C7(H7), C011(H011), C012(H012), C015(H015),
 C016(H016), C018(H018), C019(H019), C01A(H01A), C6(H6), C01C(H01C), C01D(H01D),
  C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023)
;
_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 3.893
_oxdiff_exptl_absorpt_empirical_full_min 0.428
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 0.65915(2) 0.61751(2) 0.35545(2) 0.01501(7) Uani 1 1 d . . . . .
Cl1 Cl 0.90600(10) 0.63793(8) 0.37439(5) 0.0207(2) Uani 1 1 d . . . . .
Cl2 Cl 0.20572(11) 0.60026(10) 0.27999(5) 0.0275(2) Uani 1 1 d . . . . .
P1 P 0.64592(11) 0.41709(8) 0.34604(5) 0.0164(2) Uani 1 1 d . . . . .
P2 P 0.68646(10) 0.81645(8) 0.36626(5) 0.0155(2) Uani 1 1 d . . . . .
P3 P 0.63340(12) 0.62492(10) 0.14818(5) 0.0235(2) Uani 1 1 d . . . . .
Cl07 Cl -0.2621(2) 1.21856(18) 0.03572(10) 0.0715(5) Uani 1 1 d . . . . .
Cl08 Cl -0.0013(3) 1.26749(19) -0.00803(11) 0.0866(7) Uani 1 1 d . . . . .
F009 F 0.2009(5) 1.0666(3) 0.07016(17) 0.0553(10) Uani 1 1 d . . . . .
C8 C 0.5487(5) 0.6118(3) 0.42630(19) 0.0201(9) Uani 1 1 d . . . . .
C4 C 0.4760(4) 0.6130(3) 0.30988(19) 0.0177(8) Uani 1 1 d . . . . .
C9 C 0.6755(4) 0.6127(4) 0.45184(19) 0.0188(8) Uani 1 1 d . . . . .
H9A H 0.7001 0.5437 0.4680 0.023 Uiso 1 1 calc R U . . .
H9B H 0.7149 0.6808 0.4757 0.023 Uiso 1 1 calc R U . . .
C00D C 0.7149(4) 0.8694(4) 0.44390(19) 0.0187(8) Uani 1 1 d . . . . .
C00E C 0.6149(4) 0.8893(4) 0.4801(2) 0.0207(9) Uani 1 1 d . . . . .
H00E H 0.5247 0.8823 0.4638 0.025 Uiso 1 1 calc R U . . .
F00F F 0.1337(6) 0.9609(5) 0.1409(2) 0.0867(17) Uani 1 1 d . . . . .
C00G C 0.8224(4) 0.8990(3) 0.33665(19) 0.0185(8) Uani 1 1 d . . . . .
C00H C 0.8466(5) 0.8782(4) 0.4693(2) 0.0219(9) Uani 1 1 d . . . . .
H00H H 0.9158 0.8637 0.4453 0.026 Uiso 1 1 calc R U . . .
C00I C 0.7187(5) 0.3458(4) 0.40759(19) 0.0198(9) Uani 1 1 d . . . . .
C00J C 0.4696(5) 0.3621(4) 0.3367(2) 0.0213(9) Uani 1 1 d . . . . .
C00K C 0.7772(5) 0.9280(4) 0.5647(2) 0.0234(9) Uani 1 1 d . . . . .
H00K H 0.7981 0.9475 0.6057 0.028 Uiso 1 1 calc R U . . .
C00L C 0.4172(4) 0.8550(3) 0.3516(2) 0.0202(9) Uani 1 1 d . . . . .
H00L H 0.4062 0.8124 0.3845 0.024 Uiso 1 1 calc R U . . .
C00M C 0.6605(5) 0.2439(4) 0.4216(2) 0.0215(9) Uani 1 1 d . . . . .
H00M H 0.5808 0.2102 0.3998 0.026 Uiso 1 1 calc R U . . .
C00N C 0.8368(4) 1.0125(4) 0.3528(2) 0.0223(9) Uani 1 1 d . . . . .
H00N H 0.7888 1.0404 0.3835 0.027 Uiso 1 1 calc R U . . .
C1 C 0.7056(5) 0.6209(3) 0.26773(19) 0.0204(9) Uani 1 1 d . . . . .
H1 H 0.7947 0.6170 0.2586 0.024 Uiso 1 1 calc R U . . .
C00P C 0.9793(5) 0.9320(4) 0.2642(2) 0.0275(10) Uani 1 1 d . . . . .
H00P H 1.0286 0.9043 0.2340 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.7222(5) 0.3502(4) 0.28513(19) 0.0206(9) Uani 1 1 d . . . . .
C00R C 0.8774(5) 0.9078(4) 0.5290(2) 0.0238(9) Uani 1 1 d . . . . .
H00R H 0.9674 0.9143 0.5455 0.029 Uiso 1 1 calc R U . . .
C00S C 0.6462(5) 0.9194(4) 0.5400(2) 0.0224(9) Uani 1 1 d . . . . .
H00S H 0.5773 0.9342 0.5641 0.027 Uiso 1 1 calc R U . . .
C00T C 0.3986(5) 0.3496(4) 0.3861(2) 0.0230(9) Uani 1 1 d . . . . .
H00T H 0.4439 0.3594 0.4246 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4730(4) 0.6279(4) 0.2447(2) 0.0219(9) Uani 1 1 d . . . . .
H3A H 0.4132 0.5671 0.2224 0.026 Uiso 1 1 calc R U . . .
H3B H 0.4374 0.6983 0.2365 0.026 Uiso 1 1 calc R U . . .
C00V C 0.7201(5) 0.1914(4) 0.4679(2) 0.0242(9) Uani 1 1 d . . . . .
H00V H 0.6799 0.1224 0.4778 0.029 Uiso 1 1 calc R U . . .
C00W C 0.8362(5) 0.2388(4) 0.4991(2) 0.0255(10) Uani 1 1 d . . . . .
H00W H 0.8739 0.2038 0.5315 0.031 Uiso 1 1 calc R U . . .
C00X C 0.8448(5) 0.3982(4) 0.2703(2) 0.0249(10) Uani 1 1 d . . . . .
H00X H 0.8846 0.4660 0.2900 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.8401(5) 0.3915(4) 0.4380(2) 0.0237(9) Uani 1 1 d . . . . .
H00Y H 0.8826 0.4594 0.4275 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4173(5) 0.6034(4) 0.4357(2) 0.0233(9) Uani 1 1 d . . . . .
H7 H 0.3922 0.6024 0.4749 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3477(4) 0.6007(4) 0.3306(2) 0.0205(9) Uani 1 1 d . . . . .
C011 C 0.3077(5) 0.8937(4) 0.3227(2) 0.0261(10) Uani 1 1 d . . . . .
H011 H 0.2218 0.8769 0.3356 0.031 Uiso 1 1 calc R U . . .
C012 C 0.8958(5) 0.8592(4) 0.2930(2) 0.0233(9) Uani 1 1 d . . . . .
H012 H 0.8895 0.7821 0.2825 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6096(5) 0.6284(4) 0.2250(2) 0.0224(9) Uani 1 1 d . . . . .
C014 C 0.5441(4) 0.8782(4) 0.3328(2) 0.0202(9) Uani 1 1 d . . . . .
C015 C 0.9898(5) 1.0440(4) 0.2798(2) 0.0266(10) Uani 1 1 d . . . . .
H015 H 1.0450 1.0935 0.2598 0.032 Uiso 1 1 calc R U . . .
C016 C 0.2606(5) 0.3227(4) 0.3785(2) 0.0279(10) Uani 1 1 d . . . . .
H016 H 0.2118 0.3145 0.4119 0.033 Uiso 1 1 calc R U . . .
C017 C 0.5244(5) 0.5102(4) 0.1125(2) 0.0282(10) Uani 1 1 d . . . . .
C018 C 0.6667(5) 0.2484(4) 0.2572(2) 0.0276(10) Uani 1 1 d . . . . .
H018 H 0.5854 0.2139 0.2684 0.033 Uiso 1 1 calc R U . . .
C019 C 0.8984(5) 0.3373(4) 0.4837(2) 0.0263(10) Uani 1 1 d . . . . .
H019 H 0.9809 0.3680 0.5042 0.032 Uiso 1 1 calc R U . . .
C01A C 0.1952(5) 0.3079(4) 0.3223(2) 0.0308(11) Uani 1 1 d . . . . .
H01A H 0.1013 0.2904 0.3174 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3187(5) 0.5962(4) 0.3880(2) 0.0237(9) Uani 1 1 d . . . . .
H6 H 0.2279 0.5878 0.3958 0.028 Uiso 1 1 calc R U . . .
C01C C 0.9195(5) 1.0845(4) 0.3249(2) 0.0239(9) Uani 1 1 d . . . . .
H01C H 0.9285 1.1613 0.3364 0.029 Uiso 1 1 calc R U . . .
C01D C 0.2650(5) 0.3183(4) 0.2732(2) 0.0302(11) Uani 1 1 d . . . . .
H01D H 0.2196 0.3055 0.2348 0.036 Uiso 1 1 calc R U . . .
C01E C 0.5573(5) 0.9398(4) 0.2836(2) 0.0265(10) Uani 1 1 d . . . . .
H01E H 0.6422 0.9542 0.2694 0.032 Uiso 1 1 calc R U . . .
C01F C 0.4024(5) 0.3478(4) 0.2805(2) 0.0253(10) Uani 1 1 d . . . . .
H01F H 0.4502 0.3582 0.2469 0.030 Uiso 1 1 calc R U . . .
C01G C 0.9081(5) 0.3453(4) 0.2261(2) 0.0307(11) Uani 1 1 d . . . . .
H01G H 0.9914 0.3777 0.2160 0.037 Uiso 1 1 calc R U . . .
C01H C 0.8509(6) 0.2464(4) 0.1969(2) 0.0334(12) Uani 1 1 d . . . . .
H01H H 0.8934 0.2122 0.1662 0.040 Uiso 1 1 calc R U . . .
C01I C 0.8044(5) 0.6085(4) 0.1379(2) 0.0275(10) Uani 1 1 d . . . . .
C01J C 0.5917(6) 0.7498(4) 0.1171(2) 0.0296(11) Uani 1 1 d . . . . .
C01K C 0.7312(6) 0.1977(4) 0.2129(2) 0.0324(11) Uani 1 1 d . . . . .
H01K H 0.6927 0.1291 0.1935 0.039 Uiso 1 1 calc R U . . .
C01L C 0.3227(5) 0.9574(4) 0.2748(2) 0.0302(11) Uani 1 1 d . . . . .
H01L H 0.2477 0.9852 0.2555 0.036 Uiso 1 1 calc R U . . .
C01M C 0.9026(5) 0.6923(5) 0.1599(2) 0.0316(11) Uani 1 1 d . . . . .
H01M H 0.8784 0.7589 0.1779 0.038 Uiso 1 1 calc R U . . .
C01N C 0.8400(6) 0.5109(5) 0.1103(2) 0.0349(12) Uani 1 1 d . . . . .
H01N H 0.7734 0.4534 0.0947 0.042 Uiso 1 1 calc R U . . .
C01O C 0.4275(6) 0.5222(5) 0.0667(2) 0.0377(12) Uani 1 1 d . . . . .
H01O H 0.4231 0.5916 0.0506 0.045 Uiso 1 1 calc R U . . .
C01P C 0.5318(6) 0.4067(4) 0.1349(2) 0.0348(12) Uani 1 1 d . . . . .
H01P H 0.5978 0.3981 0.1660 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.4477(5) 0.9798(4) 0.2557(2) 0.0310(11) Uani 1 1 d . . . . .
H01Q H 0.4583 1.0229 0.2230 0.037 Uiso 1 1 calc R U . . .
C01R C 1.0362(6) 0.6791(6) 0.1558(3) 0.0415(13) Uani 1 1 d . . . . .
H01R H 1.1033 0.7364 0.1710 0.050 Uiso 1 1 calc R U . . .
C01S C 0.6785(7) 0.8065(5) 0.0828(3) 0.0425(14) Uani 1 1 d . . . . .
H01S H 0.7600 0.7790 0.0749 0.051 Uiso 1 1 calc R U . . .
F01T F 0.2701(12) 1.1108(5) 0.1636(3) 0.167(5) Uani 1 1 d . . . . .
C01U C 0.9742(7) 0.4996(5) 0.1061(3) 0.0443(14) Uani 1 1 d . . . . .
H01U H 0.9993 0.4343 0.0871 0.053 Uiso 1 1 calc R U . . .
C01V C 1.0712(6) 0.5822(6) 0.1294(3) 0.0454(15) Uani 1 1 d . . . . .
H01V H 1.1625 0.5725 0.1273 0.055 Uiso 1 1 calc R U . . .
C01W C 0.4725(7) 0.7903(6) 0.1278(3) 0.0475(16) Uani 1 1 d . . . . .
H01W H 0.4127 0.7506 0.1504 0.057 Uiso 1 1 calc R U . . .
C01X C 0.3376(7) 0.4320(6) 0.0447(3) 0.0482(16) Uani 1 1 d . . . . .
H01X H 0.2704 0.4400 0.0141 0.058 Uiso 1 1 calc R U . . .
C01Y C 0.4431(7) 0.3172(5) 0.1120(3) 0.0472(15) Uani 1 1 d . . . . .
H01Y H 0.4491 0.2469 0.1267 0.057 Uiso 1 1 calc R U . . .
C01Z C 0.3460(7) 0.3304(6) 0.0675(3) 0.0521(17) Uani 1 1 d . . . . .
H01Z H 0.2843 0.2692 0.0524 0.063 Uiso 1 1 calc R U . . .
C020 C 0.5262(8) 0.9450(6) 0.0732(3) 0.0548(19) Uani 1 1 d . . . . .
H020 H 0.5051 1.0132 0.0594 0.066 Uiso 1 1 calc R U . . .
C021 C 0.4393(8) 0.8871(6) 0.1060(3) 0.056(2) Uani 1 1 d . . . . .
H021 H 0.3571 0.9139 0.1136 0.068 Uiso 1 1 calc R U . . .
F022 F 0.0953(9) 1.1570(9) 0.1363(4) 0.114(3) Uani 0.75 1 d . . P A 1
C023 C 0.6443(8) 0.9046(6) 0.0603(3) 0.0560(18) Uani 1 1 d . . . . .
H023 H 0.7018 0.9433 0.0361 0.067 Uiso 1 1 calc R U . . .
B024 B 0.1614(11) 1.0676(9) 0.1249(3) 0.065(3) Uani 1 1 d . . . . .
C025 C -0.1180(9) 1.1644(7) 0.0119(4) 0.071(2) Uani 1 1 d . . . . .
H02A H -0.0762 1.1254 0.0440 0.086 Uiso 1 1 calc R U . . .
H02B H -0.1446 1.1101 -0.0224 0.086 Uiso 1 1 calc R U . . .
F026 F 0.0020(17) 1.0618(17) 0.1112(8) 0.063(5) Uani 0.25 1 d . . P A 2
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'
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
2 -7 0 0.0822
-19 1 0 0.0746
2 1 -13 0.0010
0 8 1 0.0420
2 0 21 0.0198
6 -4 -1 0.0639
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
P1 Os1 Cl1 92.70(3) . . ?
P2 Os1 Cl1 83.87(3) . . ?
P2 Os1 P1 176.56(4) . . ?
C8 Os1 Cl1 118.23(14) . . ?
C8 Os1 P1 90.37(12) . . ?
C8 Os1 P2 91.05(12) . . ?
C8 Os1 C9 37.24(17) . . ?
C8 Os1 C1 159.99(19) . . ?
C4 Os1 Cl1 158.83(12) . . ?
C4 Os1 P1 90.91(12) . . ?
C4 Os1 P2 92.38(12) . . ?
C4 Os1 C8 82.57(18) . . ?
C4 Os1 C9 119.80(16) . . ?
C4 Os1 C1 77.42(18) . . ?
C9 Os1 Cl1 81.13(12) . . ?
C9 Os1 P1 89.00(12) . . ?
C9 Os1 P2 90.23(12) . . ?
C1 Os1 Cl1 81.75(14) . . ?
C1 Os1 P1 89.68(12) . . ?
C1 Os1 P2 90.06(12) . . ?
C1 Os1 C9 162.75(18) . . ?
C00I P1 Os1 118.83(15) . . ?
C00J P1 Os1 108.23(15) . . ?
C00J P1 C00I 104.7(2) . . ?
C00Q P1 Os1 118.52(15) . . ?
C00Q P1 C00I 99.4(2) . . ?
C00Q P1 C00J 105.7(2) . . ?
C00D P2 Os1 111.80(14) . . ?
C00G P2 Os1 122.69(14) . . ?
C00G P2 C00D 99.5(2) . . ?
C00G P2 C014 99.8(2) . . ?
C014 P2 Os1 113.32(15) . . ?
C014 P2 C00D 107.9(2) . . ?
C2 P3 C017 106.8(2) . . ?
C2 P3 C01I 109.9(2) . . ?
C2 P3 C01J 111.4(2) . . ?
C017 P3 C01I 110.9(2) . . ?
C017 P3 C01J 109.2(2) . . ?
C01I P3 C01J 108.6(2) . . ?
C9 C8 Os1 77.4(3) . . ?
C7 C8 Os1 137.2(4) . . ?
C7 C8 C9 145.2(4) . . ?
C3 C4 Os1 116.9(3) . . ?
C5 C4 Os1 129.5(3) . . ?
C5 C4 C3 113.6(4) . . ?
Os1 C9 H9A 117.2 . . ?
Os1 C9 H9B 117.2 . . ?
C8 C9 Os1 65.3(3) . . ?
C8 C9 H9A 117.2 . . ?
C8 C9 H9B 117.2 . . ?
H9A C9 H9B 114.2 . . ?
C00E C00D P2 124.8(3) . . ?
C00E C00D C00H 118.5(4) . . ?
C00H C00D P2 116.2(3) . . ?
C00D C00E H00E 119.8 . . ?
C00S C00E C00D 120.4(4) . . ?
C00S C00E H00E 119.8 . . ?
C00N C00G P2 116.6(3) . . ?
C012 C00G P2 123.8(3) . . ?
C012 C00G C00N 118.8(4) . . ?
C00D C00H H00H 119.6 . . ?
C00R C00H C00D 120.9(4) . . ?
C00R C00H H00H 119.6 . . ?
C00M C00I P1 121.3(3) . . ?
C00M C00I C00Y 119.5(4) . . ?
C00Y C00I P1 119.1(3) . . ?
C00T C00J P1 120.0(4) . . ?
C01F C00J P1 119.5(4) . . ?
C01F C00J C00T 119.8(4) . . ?
C00R C00K H00K 120.3 . . ?
C00R C00K C00S 119.4(4) . . ?
C00S C00K H00K 120.3 . . ?
C011 C00L H00L 119.8 . . ?
C011 C00L C014 120.4(4) . . ?
C014 C00L H00L 119.8 . . ?
C00I C00M H00M 120.2 . . ?
C00I C00M C00V 119.6(4) . . ?
C00V C00M H00M 120.2 . . ?
C00G C00N H00N 119.4 . . ?
C01C C00N C00G 121.1(4) . . ?
C01C C00N H00N 119.4 . . ?
Os1 C1 H1 120.1 . . ?
C2 C1 Os1 119.8(4) . . ?
C2 C1 H1 120.1 . . ?
C012 C00P H00P 120.0 . . ?
C015 C00P H00P 120.0 . . ?
C015 C00P C012 120.0(5) . . ?
C00X C00Q P1 118.4(4) . . ?
C00X C00Q C018 119.8(4) . . ?
C018 C00Q P1 121.5(4) . . ?
C00H C00R C00K 120.2(4) . . ?
C00H C00R H00R 119.9 . . ?
C00K C00R H00R 119.9 . . ?
C00E C00S H00S 119.7 . . ?
C00K C00S C00E 120.5(4) . . ?
C00K C00S H00S 119.7 . . ?
C00J C00T H00T 120.2 . . ?
C016 C00T C00J 119.7(5) . . ?
C016 C00T H00T 120.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 C4 110.4(4) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C00M C00V H00V 119.7 . . ?
C00W C00V C00M 120.6(4) . . ?
C00W C00V H00V 119.7 . . ?
C00V C00W H00W 119.9 . . ?
C00V C00W C019 120.3(4) . . ?
C019 C00W H00W 119.9 . . ?
C00Q C00X H00X 120.3 . . ?
C01G C00X C00Q 119.3(5) . . ?
C01G C00X H00X 120.3 . . ?
C00I C00Y H00Y 120.1 . . ?
C019 C00Y C00I 119.9(4) . . ?
C019 C00Y H00Y 120.1 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C4 C5 Cl2 119.1(4) . . ?
C6 C5 Cl2 113.6(3) . . ?
C6 C5 C4 127.1(4) . . ?
C00L C011 H011 119.8 . . ?
C00L C011 C01L 120.3(5) . . ?
C01L C011 H011 119.8 . . ?
C00G C012 C00P 120.3(4) . . ?
C00G C012 H012 119.8 . . ?
C00P C012 H012 119.8 . . ?
C1 C2 P3 124.5(4) . . ?
C1 C2 C3 114.9(4) . . ?
C3 C2 P3 120.3(3) . . ?
C00L C014 P2 120.5(3) . . ?
C00L C014 C01E 118.6(4) . . ?
C01E C014 P2 120.5(4) . . ?
C00P C015 H015 120.0 . . ?
C00P C015 C01C 120.0(4) . . ?
C01C C015 H015 120.0 . . ?
C00T C016 H016 120.1 . . ?
C01A C016 C00T 119.9(5) . . ?
C01A C016 H016 120.1 . . ?
C01O C017 P3 122.4(4) . . ?
C01O C017 C01P 119.7(5) . . ?
C01P C017 P3 117.7(4) . . ?
C00Q C018 H018 120.1 . . ?
C01K C018 C00Q 119.7(5) . . ?
C01K C018 H018 120.1 . . ?
C00W C019 C00Y 120.0(5) . . ?
C00W C019 H019 120.0 . . ?
C00Y C019 H019 120.0 . . ?
C016 C01A H01A 119.6 . . ?
C01D C01A C016 120.8(5) . . ?
C01D C01A H01A 119.6 . . ?
C7 C6 H6 118.5 . . ?
C5 C6 C7 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C00N C01C C015 119.7(4) . . ?
C00N C01C H01C 120.2 . . ?
C015 C01C H01C 120.2 . . ?
C01A C01D H01D 120.2 . . ?
C01A C01D C01F 119.6(5) . . ?
C01F C01D H01D 120.2 . . ?
C014 C01E H01E 119.7 . . ?
C01Q C01E C014 120.5(5) . . ?
C01Q C01E H01E 119.7 . . ?
C00J C01F C01D 120.2(5) . . ?
C00J C01F H01F 119.9 . . ?
C01D C01F H01F 119.9 . . ?
C00X C01G H01G 119.6 . . ?
C01H C01G C00X 120.9(5) . . ?
C01H C01G H01G 119.6 . . ?
C01G C01H H01H 120.2 . . ?
C01K C01H C01G 119.5(5) . . ?
C01K C01H H01H 120.2 . . ?
C01M C01I P3 118.9(4) . . ?
C01M C01I C01N 119.9(5) . . ?
C01N C01I P3 121.1(4) . . ?
C01S C01J P3 120.7(4) . . ?
C01W C01J P3 119.7(4) . . ?
C01W C01J C01S 119.6(5) . . ?
C018 C01K H01K 119.7 . . ?
C01H C01K C018 120.6(5) . . ?
C01H C01K H01K 119.7 . . ?
C011 C01L H01L 120.3 . . ?
C01Q C01L C011 119.5(5) . . ?
C01Q C01L H01L 120.3 . . ?
C01I C01M H01M 119.9 . . ?
C01I C01M C01R 120.1(5) . . ?
C01R C01M H01M 119.9 . . ?
C01I C01N H01N 120.5 . . ?
C01U C01N C01I 119.0(6) . . ?
C01U C01N H01N 120.5 . . ?
C017 C01O H01O 120.2 . . ?
C01X C01O C017 119.5(6) . . ?
C01X C01O H01O 120.2 . . ?
C017 C01P H01P 119.9 . . ?
C01Y C01P C017 120.1(6) . . ?
C01Y C01P H01P 119.9 . . ?
C01E C01Q C01L 120.5(5) . . ?
C01E C01Q H01Q 119.7 . . ?
C01L C01Q H01Q 119.7 . . ?
C01M C01R H01R 120.1 . . ?
C01V C01R C01M 119.8(6) . . ?
C01V C01R H01R 120.1 . . ?
C01J C01S H01S 120.4 . . ?
C01J C01S C023 119.3(6) . . ?
C023 C01S H01S 120.4 . . ?
C01N C01U H01U 119.7 . . ?
C01V C01U C01N 120.7(6) . . ?
C01V C01U H01U 119.7 . . ?
C01R C01V H01V 119.8 . . ?
C01U C01V C01R 120.4(6) . . ?
C01U C01V H01V 119.8 . . ?
C01J C01W H01W 119.4 . . ?
C021 C01W C01J 121.2(6) . . ?
C021 C01W H01W 119.4 . . ?
C01O C01X H01X 120.0 . . ?
C01Z C01X C01O 120.1(6) . . ?
C01Z C01X H01X 120.0 . . ?
C01P C01Y H01Y 120.1 . . ?
C01Z C01Y C01P 119.8(6) . . ?
C01Z C01Y H01Y 120.1 . . ?
C01X C01Z H01Z 119.6 . . ?
C01Y C01Z C01X 120.8(6) . . ?
C01Y C01Z H01Z 119.6 . . ?
C021 C020 H020 119.7 . . ?
C021 C020 C023 120.6(6) . . ?
C023 C020 H020 119.7 . . ?
C01W C021 C020 119.4(6) . . ?
C01W C021 H021 120.3 . . ?
C020 C021 H021 120.3 . . ?
C01S C023 H023 120.1 . . ?
C020 C023 C01S 119.8(7) . . ?
C020 C023 H023 120.1 . . ?
F009 B024 F00F 110.6(7) . . ?
F009 B024 F01T 107.3(9) . . ?
F009 B024 F022 110.5(7) . . ?
F009 B024 F026 101.3(8) . . ?
F00F B024 F026 84.0(10) . . ?
F01T B024 F00F 103.8(6) . . ?
F01T B024 F026 145.0(10) . . ?
F022 B024 F00F 128.5(10) . . ?
F022 B024 F01T 92.1(8) . . ?
Cl07 C025 H02A 109.2 . . ?
Cl07 C025 H02B 109.2 . . ?
Cl08 C025 Cl07 112.2(5) . . ?
Cl08 C025 H02A 109.2 . . ?
Cl08 C025 H02B 109.2 . . ?
H02A C025 H02B 107.9 . . ?
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 2.4861(10) . ?
Os1 P1 2.4332(10) . ?
Os1 P2 2.4121(10) . ?
Os1 C8 2.046(4) . ?
Os1 C4 2.041(4) . ?
Os1 C9 2.198(4) . ?
Os1 C1 2.098(4) . ?
Cl2 C5 1.765(5) . ?
P1 C00I 1.844(4) . ?
P1 C00J 1.833(5) . ?
P1 C00Q 1.832(5) . ?
P2 C00D 1.832(4) . ?
P2 C00G 1.829(4) . ?
P2 C014 1.829(5) . ?
P3 C2 1.788(5) . ?
P3 C017 1.795(5) . ?
P3 C01I 1.799(5) . ?
P3 C01J 1.801(5) . ?
Cl07 C025 1.775(9) . ?
Cl08 C025 1.750(9) . ?
F009 B024 1.344(9) . ?
C8 C9 1.363(7) . ?
C8 C7 1.362(7) . ?
C4 C3 1.510(6) . ?
C4 C5 1.420(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C00D C00E 1.392(6) . ?
C00D C00H 1.399(6) . ?
C00E H00E 0.9500 . ?
C00E C00S 1.391(7) . ?
F00F B024 1.387(12) . ?
C00G C00N 1.400(6) . ?
C00G C012 1.384(6) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.385(7) . ?
C00I C00M 1.393(6) . ?
C00I C00Y 1.403(6) . ?
C00J C00T 1.398(6) . ?
C00J C01F 1.391(7) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.386(7) . ?
C00K C00S 1.388(7) . ?
C00L H00L 0.9500 . ?
C00L C011 1.384(7) . ?
C00L C014 1.399(6) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.398(7) . ?
C00N H00N 0.9500 . ?
C00N C01C 1.380(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.332(7) . ?
C00P H00P 0.9500 . ?
C00P C012 1.402(7) . ?
C00P C015 1.382(7) . ?
C00Q C00X 1.398(7) . ?
C00Q C018 1.399(7) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C016 1.397(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.493(6) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.374(7) . ?
C00W H00W 0.9500 . ?
C00W C019 1.384(7) . ?
C00X H00X 0.9500 . ?
C00X C01G 1.396(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.393(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.406(7) . ?
C5 C6 1.370(7) . ?
C011 H011 0.9500 . ?
C011 C01L 1.396(7) . ?
C012 H012 0.9500 . ?
C014 C01E 1.403(7) . ?
C015 H015 0.9500 . ?
C015 C01C 1.392(7) . ?
C016 H016 0.9500 . ?
C016 C01A 1.384(7) . ?
C017 C01O 1.397(8) . ?
C017 C01P 1.404(8) . ?
C018 H018 0.9500 . ?
C018 C01K 1.393(7) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.382(8) . ?
C6 H6 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01F 1.396(7) . ?
C01E H01E 0.9500 . ?
C01E C01Q 1.382(7) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01H 1.387(8) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.385(8) . ?
C01I C01M 1.389(7) . ?
C01I C01N 1.404(7) . ?
C01J C01S 1.391(8) . ?
C01J C01W 1.386(8) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01Q 1.383(8) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.391(8) . ?
C01N H01N 0.9500 . ?
C01N C01U 1.392(8) . ?
C01O H01O 0.9500 . ?
C01O C01X 1.392(9) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.386(8) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01V 1.384(9) . ?
C01S H01S 0.9500 . ?
C01S C023 1.401(9) . ?
F01T B024 1.387(13) . ?
C01U H01U 0.9500 . ?
C01U C01V 1.378(10) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C021 1.376(9) . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.387(10) . ?
C01Y H01Y 0.9500 . ?
C01Y C01Z 1.380(10) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C021 1.378(11) . ?
C020 C023 1.388(11) . ?
C021 H021 0.9500 . ?
F022 B024 1.360(11) . ?
C023 H023 0.9500 . ?
B024 F026 1.61(2) . ?
C025 H02A 0.9900 . ?
C025 H02B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 P1 C00I C00M 145.0(3) . . . . ?
Os1 P1 C00I C00Y -39.6(4) . . . . ?
Os1 P1 C00J C00T -84.0(4) . . . . ?
Os1 P1 C00J C01F 87.0(4) . . . . ?
Os1 P1 C00Q C00X 39.9(4) . . . . ?
Os1 P1 C00Q C018 -145.8(3) . . . . ?
Os1 P2 C00D C00E -87.8(4) . . . . ?
Os1 P2 C00D C00H 84.8(3) . . . . ?
Os1 P2 C00G C00N -171.7(3) . . . . ?
Os1 P2 C00G C012 18.8(5) . . . . ?
Os1 P2 C014 C00L 59.8(4) . . . . ?
Os1 P2 C014 C01E -113.3(4) . . . . ?
Os1 C8 C7 C6 -0.2(7) . . . . ?
Os1 C4 C3 C2 7.6(5) . . . . ?
Os1 C4 C5 Cl2 179.8(2) . . . . ?
Os1 C4 C5 C6 4.6(7) . . . . ?
Os1 C1 C2 P3 -176.6(2) . . . . ?
Os1 C1 C2 C3 -3.0(5) . . . . ?
Cl2 C5 C6 C7 -175.4(4) . . . . ?
P1 C00I C00M C00V 178.8(3) . . . . ?
P1 C00I C00Y C019 -178.3(4) . . . . ?
P1 C00J C00T C016 171.0(4) . . . . ?
P1 C00J C01F C01D -172.6(4) . . . . ?
P1 C00Q C00X C01G 176.6(4) . . . . ?
P1 C00Q C018 C01K -176.9(4) . . . . ?
P2 C00D C00E C00S 173.8(3) . . . . ?
P2 C00D C00H C00R -174.1(4) . . . . ?
P2 C00G C00N C01C -168.2(4) . . . . ?
P2 C00G C012 C00P 167.0(4) . . . . ?
P2 C014 C01E C01Q 175.3(4) . . . . ?
P3 C017 C01O C01X -173.7(5) . . . . ?
P3 C017 C01P C01Y 175.1(5) . . . . ?
P3 C01I C01M C01R 176.1(4) . . . . ?
P3 C01I C01N C01U -176.6(4) . . . . ?
P3 C01J C01S C023 -178.8(5) . . . . ?
P3 C01J C01W C021 178.2(5) . . . . ?
C8 C7 C6 C5 -2.2(7) . . . . ?
C4 C3 C2 P3 171.1(3) . . . . ?
C4 C3 C2 C1 -2.8(6) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C9 C8 C7 C6 -173.0(6) . . . . ?
C00D P2 C00G C00N -48.0(4) . . . . ?
C00D P2 C00G C012 142.5(4) . . . . ?
C00D P2 C014 C00L -64.6(4) . . . . ?
C00D P2 C014 C01E 122.4(4) . . . . ?
C00D C00E C00S C00K -1.2(7) . . . . ?
C00D C00H C00R C00K 0.7(7) . . . . ?
C00E C00D C00H C00R -1.0(7) . . . . ?
C00G P2 C00D C00E 141.1(4) . . . . ?
C00G P2 C00D C00H -46.3(4) . . . . ?
C00G P2 C014 C00L -168.0(4) . . . . ?
C00G P2 C014 C01E 18.9(4) . . . . ?
C00G C00N C01C C015 0.2(7) . . . . ?
C00H C00D C00E C00S 1.2(6) . . . . ?
C00I P1 C00J C00T 43.7(4) . . . . ?
C00I P1 C00J C01F -145.3(4) . . . . ?
C00I P1 C00Q C00X -90.3(4) . . . . ?
C00I P1 C00Q C018 83.9(4) . . . . ?
C00I C00M C00V C00W -0.8(7) . . . . ?
C00I C00Y C019 C00W -0.3(7) . . . . ?
C00J P1 C00I C00M 24.1(4) . . . . ?
C00J P1 C00I C00Y -160.5(4) . . . . ?
C00J P1 C00Q C00X 161.4(4) . . . . ?
C00J P1 C00Q C018 -24.3(4) . . . . ?
C00J C00T C016 C01A 0.4(7) . . . . ?
C00L C011 C01L C01Q 1.3(8) . . . . ?
C00L C014 C01E C01Q 2.1(7) . . . . ?
C00M C00I C00Y C019 -2.9(7) . . . . ?
C00M C00V C00W C019 -2.5(7) . . . . ?
C00N C00G C012 C00P -2.2(7) . . . . ?
C00P C015 C01C C00N -1.7(7) . . . . ?
C00Q P1 C00I C00M -85.0(4) . . . . ?
C00Q P1 C00I C00Y 90.4(4) . . . . ?
C00Q P1 C00J C00T 148.1(4) . . . . ?
C00Q P1 C00J C01F -41.0(4) . . . . ?
C00Q C00X C01G C01H 0.1(7) . . . . ?
C00Q C018 C01K C01H 1.0(8) . . . . ?
C00R C00K C00S C00E 0.9(7) . . . . ?
C00S C00K C00R C00H -0.7(7) . . . . ?
C00T C00J C01F C01D -1.6(7) . . . . ?
C00T C016 C01A C01D 0.7(7) . . . . ?
C3 C4 C5 Cl2 1.7(5) . . . . ?
C3 C4 C5 C6 -173.4(4) . . . . ?
C00V C00W C019 C00Y 3.0(7) . . . . ?
C00X C00Q C018 C01K -2.8(7) . . . . ?
C00X C01G C01H C01K -1.8(8) . . . . ?
C00Y C00I C00M C00V 3.4(7) . . . . ?
C7 C8 C9 Os1 175.0(8) . . . . ?
C5 C4 C3 C2 -174.1(4) . . . . ?
C011 C00L C014 P2 -174.2(3) . . . . ?
C011 C00L C014 C01E -1.0(7) . . . . ?
C011 C01L C01Q C01E -0.1(8) . . . . ?
C012 C00G C00N C01C 1.8(7) . . . . ?
C012 C00P C015 C01C 1.2(8) . . . . ?
C2 P3 C017 C01O 122.4(5) . . . . ?
C2 P3 C017 C01P -52.8(5) . . . . ?
C2 P3 C01I C01M -65.4(5) . . . . ?
C2 P3 C01I C01N 111.8(4) . . . . ?
C2 P3 C01J C01S 131.1(5) . . . . ?
C2 P3 C01J C01W -48.4(6) . . . . ?
C014 P2 C00D C00E 37.4(4) . . . . ?
C014 P2 C00D C00H -149.9(3) . . . . ?
C014 P2 C00G C00N 62.2(4) . . . . ?
C014 P2 C00G C012 -107.3(4) . . . . ?
C014 C00L C011 C01L -0.7(7) . . . . ?
C014 C01E C01Q C01L -1.6(8) . . . . ?
C015 C00P C012 C00G 0.8(7) . . . . ?
C016 C01A C01D C01F -2.2(7) . . . . ?
C017 P3 C2 C1 121.0(4) . . . . ?
C017 P3 C2 C3 -52.3(4) . . . . ?
C017 P3 C01I C01M 176.7(4) . . . . ?
C017 P3 C01I C01N -6.1(5) . . . . ?
C017 P3 C01J C01S -111.2(5) . . . . ?
C017 P3 C01J C01W 69.3(5) . . . . ?
C017 C01O C01X C01Z -1.3(9) . . . . ?
C017 C01P C01Y C01Z -1.1(9) . . . . ?
C018 C00Q C00X C01G 2.2(7) . . . . ?
C01A C01D C01F C00J 2.7(7) . . . . ?
C01F C00J C00T C016 0.1(7) . . . . ?
C01G C01H C01K C018 1.3(8) . . . . ?
C01I P3 C2 C1 0.6(5) . . . . ?
C01I P3 C2 C3 -172.7(4) . . . . ?
C01I P3 C017 C01O -117.9(5) . . . . ?
C01I P3 C017 C01P 66.9(5) . . . . ?
C01I P3 C01J C01S 9.9(5) . . . . ?
C01I P3 C01J C01W -169.6(5) . . . . ?
C01I C01M C01R C01V 0.2(9) . . . . ?
C01I C01N C01U C01V 0.9(9) . . . . ?
C01J P3 C2 C1 -119.9(4) . . . . ?
C01J P3 C2 C3 66.9(4) . . . . ?
C01J P3 C017 C01O 1.9(5) . . . . ?
C01J P3 C017 C01P -173.3(4) . . . . ?
C01J P3 C01I C01M 56.6(5) . . . . ?
C01J P3 C01I C01N -126.1(4) . . . . ?
C01J C01S C023 C020 1.3(11) . . . . ?
C01J C01W C021 C020 -0.1(11) . . . . ?
C01M C01I C01N C01U 0.6(8) . . . . ?
C01M C01R C01V C01U 1.3(9) . . . . ?
C01N C01I C01M C01R -1.2(8) . . . . ?
C01N C01U C01V C01R -1.9(10) . . . . ?
C01O C017 C01P C01Y -0.3(8) . . . . ?
C01O C01X C01Z C01Y -0.1(10) . . . . ?
C01P C017 C01O C01X 1.4(8) . . . . ?
C01P C01Y C01Z C01X 1.2(10) . . . . ?
C01S C01J C01W C021 -1.4(10) . . . . ?
C01W C01J C01S C023 0.8(9) . . . . ?
C021 C020 C023 C01S -2.8(12) . . . . ?
C023 C020 C021 C01W 2.2(11) . . . . ?
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
1.6575 -7.3473 -0.4762 0.3182 -0.0723 -0.8849
-19.4328 0.7874 -0.1653 -2.7840 0.9347 -0.4695
1.5430 1.3151 -13.0635 0.4181 0.7902 0.1347
-0.4273 7.6970 1.0917 -0.1557 -0.0253 0.9688
1.5489 0.1119 20.6082 -0.1118 -1.4280 0.1809
6.0025 -3.9956 -0.9918 0.9143 -0.2330 -0.3364
