#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:18:48 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562624.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_1562624
loop_
_publ_author_name
'Lin, Xusheng'
'Xie, Weiwei'
'Lin, Qin'
'Cai, Yuanting'
'Hua, Yuhui'
'Lin, Jianfeng'
'He, Guomei'
'Chen, Jiangxi'
_publ_section_title
;
 NIR-responsive metal-containing polymer hydrogel for light-controlled
 microvalve
;
_journal_issue                   23
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3375
_journal_page_last               3382
_journal_paper_doi               10.1039/D1PY00404B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C78 H60 N2 O4 Os P3, C H2 Cl2, B F4'
_chemical_formula_sum            'C79 H62 B Cl2 F4 N2 O4 Os P3'
_chemical_formula_weight         1544.12
_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             2018-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.0300(10)
_cell_angle_beta                 103.602(2)
_cell_angle_gamma                101.623(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0037(3)
_cell_length_b                   13.1533(2)
_cell_length_c                   22.7428(4)
_cell_measurement_reflns_used    27708
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1220
_cell_measurement_theta_min      3.6810
_cell_volume                     3617.03(13)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  24.00   0.50    0.15    --  -47.45  64.00-133.00  178
  2  ω   -115.00 -84.00   0.50    0.15    --  -47.45 -64.00  90.00   62
  3  ω     50.00 120.00   0.50    0.15    --   47.45  64.00-133.00  140
  4  ω    -16.00  26.00   0.50    0.15    --   47.45 -64.00  90.00   84
  5  ω    -83.00 -58.00   0.50    0.40    --  -86.25  64.00-133.00   50
  6  ω   -130.00 -70.00   0.50    0.40    --  -86.25 -64.00  90.00  120
  7  ω     40.00  66.00   0.50    0.40    --  107.75 -64.00  90.00   52
  8  ω     90.00 178.00   0.50    0.40    --  107.75  64.00-133.00  176
  9  ω   -120.00 -95.00   0.50    0.15    --  -47.45-125.00  30.00   50
 10  ω    -68.00  -7.00   0.50    0.15    --  -47.45  77.00 120.00  122
 11  ω   -120.00 -71.00   0.50    0.15    --  -47.45-125.00-120.00   98
 12  ω   -118.00 -71.00   0.50    0.15    --  -47.45-125.00  60.00   94
 13  ω      0.00  25.00   0.50    0.15    --  -47.45  77.00 120.00   50
 14  ω     49.00  79.00   0.50    0.15    --   47.45-125.00  90.00   60
 15  ω    -46.00 -21.00   0.50    0.40    --  -86.25  19.00-120.00   50
 16  ω    -86.00 -50.00   0.50    0.40    --  -86.25  19.00-120.00   72
 17  ω    -82.00 -13.00   0.50    0.40    --  -86.25 125.00 -60.00  138
 18  ω    -74.00 -29.00   0.50    0.40    --  -86.25 125.00-150.00   90
 19  ω     66.00  92.00   0.50    0.40    --  107.75 -99.00-150.00   52
 20  ω     43.00  69.00   0.50    0.40    --  107.75-125.00 -30.00   52
 21  ω     78.00 104.00   0.50    0.40    --  107.75-125.00 -30.00   52
 22  ω     40.00 109.00   0.50    0.40    --  107.75 -99.00-180.00  138
 23  ω     51.00  98.00   0.50    0.40    --  107.75 -99.00 120.00   94
 24  ω    136.00 177.00   0.50    0.40    --  107.75 125.00  60.00   82
 25  ω     59.00 109.00   0.50    0.40    --  107.75 -99.00   0.00  100
 26  ω     35.00  82.00   0.50    0.40    --  107.75 -99.00 150.00   94
 27  ω     86.00 120.00   0.50    0.40    --  107.75 -37.00-150.00   68
 28  ω     95.00 169.00   0.50    0.40    --  107.75  19.00 -30.00  148
 29  ω     35.00  72.00   0.50    0.40    --  107.75 -37.00-150.00   74
 30  ω     74.00 115.00   0.50    0.40    --  107.75 -37.00-180.00   82
 31  ω     41.00  68.00   0.50    0.40    --  107.75-125.00-150.00   54
 32  ω     85.00 178.00   0.50    0.40    --  107.75  77.00 -30.00  186
 33  ω     39.00  65.00   0.50    0.40    --  107.75-125.00-180.00   52
 34  ω     92.00 117.00   0.50    0.40    --  107.75-125.00-180.00   50
 35  ω    112.00 137.00   0.50    0.40    --  107.75  19.00-150.00   50
 36  ω    143.00 174.00   0.50    0.40    --  107.75  19.00-150.00   62
 37  ω     37.00 107.00   0.50    0.40    --  107.75-125.00  90.00  140
 38  ω     37.00 109.00   0.50    0.40    --  107.75 -99.00-120.00  144
 39  ω     94.00 177.00   0.50    0.40    --  107.75 125.00 150.00  166
 40  ω    101.00 126.00   0.50    0.40    --  107.75 125.00  60.00   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      -0.0638334000
_diffrn_orient_matrix_UB_12      0.0488676000
_diffrn_orient_matrix_UB_13      -0.0495285000
_diffrn_orient_matrix_UB_21      0.0948053000
_diffrn_orient_matrix_UB_22      0.1007501000
_diffrn_orient_matrix_UB_23      0.0192327000
_diffrn_orient_matrix_UB_31      0.0526512000
_diffrn_orient_matrix_UB_32      -0.0494990000
_diffrn_orient_matrix_UB_33      -0.0476320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.584
_diffrn_reflns_theta_min         3.512
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20457
_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            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.672
_refine_diff_density_min         -3.380
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0680
_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)+(0.0797P)²+38.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13895
_reflns_number_total             14760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py00404b2.cif
_cod_data_source_block           lqq-20180712-1_sq
_cod_depositor_comments          'Adding full bibliography for 1562624.cif.'
_cod_database_code               1562624
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.628
_shelx_estimated_absorpt_t_min   0.233
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C019(H019)
2.b Secondary CH2 refined with riding coordinates:
 C02P(H02I,H02K)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011),
 C013(H013), C015(H015), C016(H016), C01A(H01A), C01B(H01B), C01C(H01C),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02J(H02J), C02L(H02L), C02M(H02M), C02N(H02N)
;
_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 2.748
_oxdiff_exptl_absorpt_empirical_full_min 0.427
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 0.32099(2) 0.50450(2) 0.75303(2) 0.02039(10) Uani 1 1 d . . . . .
P002 P 0.17721(12) 0.59597(12) 0.76021(7) 0.0219(3) Uani 1 1 d . . . . .
P003 P 0.16539(13) 0.24334(12) 0.85094(8) 0.0242(3) Uani 1 1 d . . . . .
P04 P 0.47346(13) 0.42347(12) 0.76088(8) 0.0238(3) Uani 1 1 d . . . . .
Cl05 Cl 0.8340(2) -0.23020(18) 0.78294(14) 0.0645(7) Uani 1 1 d . . . . .
Cl06 Cl 1.0178(3) -0.1221(3) 0.88953(16) 0.0850(9) Uani 1 1 d . . . . .
F007 F 0.7820(5) 0.0064(4) 0.9302(2) 0.0515(12) Uani 1 1 d . . . . .
F008 F 0.6804(4) 0.1238(4) 0.9081(2) 0.0488(12) Uani 1 1 d . . . . .
F009 F 0.7386(5) 0.0378(4) 0.8327(2) 0.0546(13) Uani 1 1 d . . . . .
O00A O 0.5522(5) 1.1066(4) 0.5612(3) 0.0453(14) Uani 1 1 d . . . . .
O00B O -0.2221(5) 0.1929(5) 0.5085(3) 0.0499(15) Uani 1 1 d . . . . .
O00C O 0.7069(5) 1.1405(4) 0.6315(3) 0.0481(15) Uani 1 1 d . . . . .
O00D O -0.2280(5) 0.3542(5) 0.5027(3) 0.0483(14) Uani 1 1 d . . . . .
C00E C 0.2225(5) 0.3672(4) 0.7662(3) 0.0209(11) Uani 1 1 d . . . . .
H00E H 0.1732 0.3167 0.7330 0.025 Uiso 1 1 calc R . . . .
N00F N 0.6151(5) 1.0845(5) 0.6045(3) 0.0343(13) Uani 1 1 d . . . . .
F00G F 0.6045(6) -0.0492(5) 0.8697(3) 0.089(2) Uani 1 1 d . . . . .
C00H C 0.0925(5) 0.1335(5) 0.7869(3) 0.0240(12) Uani 1 1 d . . . . .
C00I C 0.4307(5) 0.6544(5) 0.7871(3) 0.0225(12) Uani 1 1 d . . . . .
C00J C 0.6605(6) 0.5636(5) 0.8481(3) 0.0316(14) Uani 1 1 d . . . . .
H00J H 0.6655 0.6004 0.8167 0.038 Uiso 1 1 calc R . . . .
C00K C 0.1255(5) 0.6655(5) 0.6976(3) 0.0245(12) Uani 1 1 d . . . . .
C00L C 0.2673(6) 0.2034(5) 0.9040(3) 0.0262(13) Uani 1 1 d . . . . .
C00M C 0.3868(5) 0.6212(5) 0.6498(3) 0.0240(12) Uani 1 1 d . . . . .
H00M H 0.3795 0.6143 0.6076 0.029 Uiso 1 1 calc R . . . .
C00N C 0.0145(6) 0.6460(5) 0.6697(3) 0.0282(13) Uani 1 1 d . . . . .
H00N H -0.0352 0.6000 0.6830 0.034 Uiso 1 1 calc R . . . .
C00O C 0.4449(5) 0.8251(5) 0.6096(3) 0.0283(13) Uani 1 1 d . . . . .
H00O H 0.3823 0.7746 0.5852 0.034 Uiso 1 1 calc R . . . .
C00P C 0.2181(5) 0.7034(5) 0.8304(3) 0.0257(13) Uani 1 1 d . . . . .
C00Q C 0.4691(5) 0.6871(5) 0.8528(3) 0.0226(12) Uani 1 1 d . . . . .
H00Q H 0.5167 0.7531 0.8720 0.027 Uiso 1 1 calc R . . . .
N00R N -0.1783(5) 0.2885(5) 0.5196(3) 0.0363(14) Uani 1 1 d . . . . .
C00S C 0.3338(5) 0.5401(5) 0.6697(3) 0.0245(13) Uani 1 1 d . . . . .
C00T C 0.5784(5) 0.4739(5) 0.8364(3) 0.0274(13) Uani 1 1 d . . . . .
C00U C 0.3091(5) 0.4408(4) 0.8740(3) 0.0190(11) Uani 1 1 d . . . . .
H00U H 0.3248 0.4408 0.9160 0.023 Uiso 1 1 calc R . . . .
C00V C 0.6370(6) 0.9715(5) 0.6803(3) 0.0297(14) Uani 1 1 d . . . . .
H00V H 0.7024 1.0200 0.7028 0.036 Uiso 1 1 calc R . . . .
C00W C 0.2894(6) 0.8610(5) 0.9393(3) 0.0315(15) Uani 1 1 d . . . . .
H00W H 0.3124 0.9137 0.9754 0.038 Uiso 1 1 calc R . . . .
C00X C 0.4716(5) 0.7300(5) 0.7547(3) 0.0254(13) Uani 1 1 d . . . . .
H00X H 0.5151 0.7950 0.7788 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.5003(5) 0.8082(5) 0.6667(3) 0.0246(13) Uani 1 1 d . . . . .
C00Z C 0.5672(6) 0.4228(6) 0.8847(4) 0.0358(16) Uani 1 1 d . . . . .
H00Z H 0.5095 0.3638 0.8783 0.043 Uiso 1 1 calc R . . . .
C010 C -0.0624(6) 0.3247(6) 0.5518(3) 0.0314(14) Uani 1 1 d . . . . .
C011 C 0.3481(6) 0.2124(5) 0.7174(3) 0.0306(14) Uani 1 1 d . . . . .
H011 H 0.2920 0.2416 0.6997 0.037 Uiso 1 1 calc R . . . .
C012 C 0.5765(5) 0.9873(5) 0.6251(3) 0.0282(14) Uani 1 1 d . . . . .
C013 C 0.5980(5) 0.8822(5) 0.7011(3) 0.0271(13) Uani 1 1 d . . . . .
H013 H 0.6370 0.8709 0.7384 0.032 Uiso 1 1 calc R . . . .
C014 C 0.5479(5) 0.4410(5) 0.7019(3) 0.0278(13) Uani 1 1 d . . . . .
C015 C 0.1989(6) 0.7342(5) 0.6782(3) 0.0268(13) Uani 1 1 d . . . . .
H015 H 0.2733 0.7476 0.6972 0.032 Uiso 1 1 calc R . . . .
C016 C 0.3315(7) 0.1010(6) 0.7080(4) 0.0390(17) Uani 1 1 d . . . . .
H016 H 0.2645 0.0567 0.6844 0.047 Uiso 1 1 calc R . . . .
C017 C 0.4481(5) 0.2786(5) 0.7531(3) 0.0267(13) Uani 1 1 d . . . . .
C018 C 0.4541(5) 0.7178(5) 0.6915(3) 0.0251(13) Uani 1 1 d . . . . .
C019 C 0.2722(6) 0.4303(5) 0.6516(3) 0.0273(14) Uani 1 1 d . . . . .
H019 H 0.3154 0.3808 0.6408 0.033 Uiso 1 1 calc R . . . .
C01A C 0.6010(5) 0.5436(6) 0.6988(3) 0.0302(14) Uani 1 1 d . . . . .
H01A H 0.5954 0.6025 0.7252 0.036 Uiso 1 1 calc R . . . .
C01B C 0.4437(6) 0.1640(5) 0.9258(4) 0.0342(15) Uani 1 1 d . . . . .
H01B H 0.5063 0.1570 0.9141 0.041 Uiso 1 1 calc R . . . .
C01C C 0.0034(5) 0.1461(6) 0.7438(4) 0.0326(15) Uani 1 1 d . . . . .
H01C H -0.0159 0.2106 0.7475 0.039 Uiso 1 1 calc R . . . .
C01D C 0.2346(5) 0.3552(5) 0.8271(3) 0.0217(12) Uani 1 1 d . . . . .
C01E C 0.1583(6) 0.3971(5) 0.6148(3) 0.0265(13) Uani 1 1 d . . . . .
C01F C 0.2487(6) 0.7567(5) 0.9412(3) 0.0274(13) Uani 1 1 d . . . . .
H01F H 0.2436 0.7391 0.9786 0.033 Uiso 1 1 calc R . . . .
C01G C 0.1199(6) 0.0359(5) 0.7825(3) 0.0317(15) Uani 1 1 d . . . . .
H01G H 0.1793 0.0272 0.8115 0.038 Uiso 1 1 calc R . . . .
C01H C -0.0103(6) 0.4307(6) 0.5585(3) 0.0322(15) Uani 1 1 d . . . . .
H01H H -0.0489 0.4773 0.5427 0.039 Uiso 1 1 calc R . . . .
C01I C 0.3608(5) 0.1911(5) 0.8857(3) 0.0295(14) Uani 1 1 d . . . . .
H01I H 0.3669 0.2010 0.8470 0.035 Uiso 1 1 calc R . . . .
C01J C 0.2601(6) 0.8084(5) 0.8287(3) 0.0311(14) Uani 1 1 d . . . . .
H01J H 0.2644 0.8266 0.7913 0.037 Uiso 1 1 calc R . . . .
C01K C 0.5548(6) 0.3548(6) 0.6603(3) 0.0319(15) Uani 1 1 d . . . . .
H01K H 0.5195 0.2863 0.6610 0.038 Uiso 1 1 calc R . . . .
C01L C 0.2580(6) 0.1854(5) 0.9621(3) 0.0352(16) Uani 1 1 d . . . . .
H01L H 0.1960 0.1926 0.9743 0.042 Uiso 1 1 calc R . . . .
C01M C 0.0674(5) 0.2815(5) 0.8886(3) 0.0279(14) Uani 1 1 d . . . . .
C01N C 0.2956(6) 0.8865(5) 0.8833(3) 0.0322(15) Uani 1 1 d . . . . .
H01N H 0.3240 0.9566 0.8820 0.039 Uiso 1 1 calc R . . . .
C01O C 0.0998(6) 0.4659(5) 0.5888(3) 0.0288(14) Uani 1 1 d . . . . .
H01O H 0.1358 0.5361 0.5922 0.035 Uiso 1 1 calc R . . . .
C01P C 0.2150(5) 0.6775(5) 0.8873(3) 0.0301(14) Uani 1 1 d . . . . .
H01P H 0.1903 0.6070 0.8893 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.7367(6) 0.6013(6) 0.9056(4) 0.0387(17) Uani 1 1 d . . . . .
H01Q H 0.7935 0.6611 0.9119 0.046 Uiso 1 1 calc R . . . .
C01R C 0.1623(6) 0.7835(6) 0.6304(3) 0.0322(15) Uani 1 1 d . . . . .
H01R H 0.2123 0.8302 0.6178 0.039 Uiso 1 1 calc R . . . .
C01S C 0.4324(5) 0.6163(5) 0.8867(3) 0.0248(13) Uani 1 1 d . . . . .
H01S H 0.4571 0.6299 0.9296 0.030 Uiso 1 1 calc R . . . .
C01T C 0.0071(6) 0.2083(6) 0.9146(4) 0.0376(16) Uani 1 1 d . . . . .
H01T H 0.0158 0.1393 0.9113 0.045 Uiso 1 1 calc R . . . .
C01U C -0.0079(6) 0.2533(5) 0.5732(3) 0.0304(14) Uani 1 1 d . . . . .
H01U H -0.0439 0.1822 0.5668 0.036 Uiso 1 1 calc R . . . .
C01V C -0.0225(6) 0.6955(6) 0.6216(3) 0.0344(15) Uani 1 1 d . . . . .
H01V H -0.0970 0.6829 0.6031 0.041 Uiso 1 1 calc R . . . .
C01W C -0.0204(6) 0.4143(6) 0.9229(4) 0.0391(17) Uani 1 1 d . . . . .
H01W H -0.0305 0.4827 0.9254 0.047 Uiso 1 1 calc R . . . .
C01X C 0.1028(6) 0.2893(5) 0.6046(3) 0.0306(14) Uani 1 1 d . . . . .
H01X H 0.1408 0.2414 0.6191 0.037 Uiso 1 1 calc R . . . .
C01Y C 0.5328(6) 0.2328(6) 0.7783(3) 0.0316(14) Uani 1 1 d . . . . .
H01Y H 0.6005 0.2761 0.8017 0.038 Uiso 1 1 calc R . . . .
C01Z C 0.4146(7) 0.0584(6) 0.7339(4) 0.0407(18) Uani 1 1 d . . . . .
H01Z H 0.4032 -0.0150 0.7283 0.049 Uiso 1 1 calc R . . . .
C021 C -0.0002(5) 0.4199(4) 0.7204(3) 0.0236(12) Uani 1 1 d . . . . .
H021 H 0.0410 0.3919 0.6966 0.028 Uiso 1 1 calc R . . . .
C022 C 0.6437(7) 0.4612(6) 0.9430(3) 0.0374(16) Uani 1 1 d . . . . .
H022 H 0.6371 0.4261 0.9749 0.045 Uiso 1 1 calc R . . . .
C023 C 0.4341(7) 0.1470(5) 0.9833(4) 0.0387(17) Uani 1 1 d . . . . .
H023 H 0.4902 0.1289 1.0100 0.046 Uiso 1 1 calc R . . . .
C024 C -0.1053(6) 0.3652(6) 0.7147(4) 0.0360(16) Uani 1 1 d . . . . .
H024 H -0.1356 0.3012 0.6859 0.043 Uiso 1 1 calc R . . . .
C025 C -0.0298(6) -0.0354(6) 0.6907(4) 0.0382(17) Uani 1 1 d . . . . .
H025 H -0.0708 -0.0921 0.6584 0.046 Uiso 1 1 calc R . . . .
C026 C 0.3411(7) 0.1570(6) 1.0009(4) 0.0407(18) Uani 1 1 d . . . . .
H026 H 0.3346 0.1444 1.0392 0.049 Uiso 1 1 calc R . . . .
C027 C 0.0575(6) -0.0478(5) 0.7343(4) 0.0380(17) Uani 1 1 d . . . . .
H027 H 0.0747 -0.1134 0.7313 0.046 Uiso 1 1 calc R . . . .
C028 C -0.0565(6) 0.0622(5) 0.6952(4) 0.0353(16) Uani 1 1 d . . . . .
H028 H -0.1148 0.0710 0.6655 0.042 Uiso 1 1 calc R . . . .
C029 C 0.0532(6) 0.3834(6) 0.8929(3) 0.0321(14) Uani 1 1 d . . . . .
H029 H 0.0932 0.4314 0.8756 0.039 Uiso 1 1 calc R . . . .
C02A C 0.4814(6) 0.9148(5) 0.5891(3) 0.0287(14) Uani 1 1 d . . . . .
H02A H 0.4431 0.9266 0.5518 0.034 Uiso 1 1 calc R . . . .
C02B C 0.5154(7) 0.1234(6) 0.7683(4) 0.0384(17) Uani 1 1 d . . . . .
H02B H 0.5716 0.0934 0.7848 0.046 Uiso 1 1 calc R . . . .
C02C C -0.0176(6) 0.5590(6) 0.7978(3) 0.0323(15) Uani 1 1 d . . . . .
H02C H 0.0104 0.6247 0.8252 0.039 Uiso 1 1 calc R . . . .
C02D C -0.1666(6) 0.4037(7) 0.7508(4) 0.0397(17) Uani 1 1 d . . . . .
H02D H -0.2367 0.3650 0.7474 0.048 Uiso 1 1 calc R . . . .
C02E C -0.0651(7) 0.2401(7) 0.9450(4) 0.0431(18) Uani 1 1 d . . . . .
H02E H -0.1047 0.1927 0.9628 0.052 Uiso 1 1 calc R . . . .
C02F C 0.7278(7) 0.5494(7) 0.9539(4) 0.0431(19) Uani 1 1 d . . . . .
H02F H 0.7781 0.5742 0.9927 0.052 Uiso 1 1 calc R . . . .
C02G C 0.6609(7) 0.5575(6) 0.6570(4) 0.0390(17) Uani 1 1 d . . . . .
H02G H 0.6976 0.6256 0.6564 0.047 Uiso 1 1 calc R . . . .
C02H C 0.0514(6) 0.7633(6) 0.6014(3) 0.0341(15) Uani 1 1 d . . . . .
H02H H 0.0269 0.7950 0.5688 0.041 Uiso 1 1 calc R . . . .
C02I C 0.0453(5) 0.5202(5) 0.7632(3) 0.0258(13) Uani 1 1 d . . . . .
C02J C -0.1220(5) 0.5010(7) 0.7922(4) 0.0374(17) Uani 1 1 d . . . . .
H02J H -0.1630 0.5276 0.8165 0.045 Uiso 1 1 calc R . . . .
C02K C 0.3535(5) 0.5201(6) 0.8512(3) 0.0260(13) Uani 1 1 d . . . . .
C02L C 0.6673(7) 0.4707(7) 0.6155(4) 0.0455(19) Uani 1 1 d . . . . .
H02L H 0.7070 0.4804 0.5869 0.055 Uiso 1 1 calc R . . . .
C02M C 0.6139(7) 0.3701(7) 0.6176(4) 0.0440(19) Uani 1 1 d . . . . .
H02M H 0.6175 0.3116 0.5900 0.053 Uiso 1 1 calc R . . . .
C02N C -0.0787(7) 0.3428(7) 0.9490(4) 0.0434(19) Uani 1 1 d . . . . .
H02N H -0.1275 0.3638 0.9695 0.052 Uiso 1 1 calc R . . . .
C02P C 0.8970(9) -0.1122(9) 0.8411(5) 0.060(3) Uani 1 1 d . . . . .
H02I H 0.9122 -0.0525 0.8215 0.072 Uiso 1 1 calc R . . . .
H02K H 0.8473 -0.0988 0.8654 0.072 Uiso 1 1 calc R . . . .
B02Q B 0.7002(9) 0.0277(8) 0.8854(5) 0.049(2) Uani 1 1 d . . . . .
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'
N N 0.0311 0.0180 '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_
_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
P04 Os01 P002 172.22(5) . . ?
C00E Os01 P002 89.22(16) . . ?
C00E Os01 P04 91.12(16) . . ?
C00E Os01 C019 88.2(2) . . ?
C00E Os01 C02K 74.1(3) . . ?
C00I Os01 P002 86.42(17) . . ?
C00I Os01 P04 89.60(17) . . ?
C00I Os01 C00E 151.5(3) . . ?
C00I Os01 C019 120.2(2) . . ?
C00I Os01 C02K 77.5(3) . . ?
C00S Os01 P002 94.73(18) . . ?
C00S Os01 P04 91.30(19) . . ?
C00S Os01 C00E 126.7(2) . . ?
C00S Os01 C00I 81.7(2) . . ?
C00S Os01 C019 39.0(2) . . ?
C00S Os01 C02K 159.1(3) . . ?
C019 Os01 P002 101.67(19) . . ?
C019 Os01 P04 86.11(19) . . ?
C02K Os01 P002 86.34(17) . . ?
C02K Os01 P04 86.28(17) . . ?
C02K Os01 C019 160.6(3) . . ?
C00K P002 Os01 119.8(2) . . ?
C00P P002 Os01 112.3(2) . . ?
C00P P002 C00K 102.1(3) . . ?
C02I P002 Os01 119.1(2) . . ?
C02I P002 C00K 97.9(3) . . ?
C02I P002 C00P 102.8(3) . . ?
C00L P003 C00H 109.8(3) . . ?
C00L P003 C01M 110.3(3) . . ?
C01D P003 C00H 112.7(3) . . ?
C01D P003 C00L 107.0(3) . . ?
C01D P003 C01M 109.6(3) . . ?
C01M P003 C00H 107.5(3) . . ?
C00T P04 Os01 112.9(2) . . ?
C014 P04 Os01 115.3(2) . . ?
C014 P04 C00T 105.4(3) . . ?
C017 P04 Os01 119.0(2) . . ?
C017 P04 C00T 102.3(3) . . ?
C017 P04 C014 100.0(3) . . ?
C01D C00E Os01 116.8(4) . . ?
O00A N00F C012 118.0(6) . . ?
O00C N00F O00A 123.5(6) . . ?
O00C N00F C012 118.6(6) . . ?
C01C C00H P003 118.2(5) . . ?
C01C C00H C01G 120.4(6) . . ?
C01G C00H P003 121.3(5) . . ?
C00Q C00I Os01 115.6(4) . . ?
C00X C00I Os01 129.9(5) . . ?
C00X C00I C00Q 114.5(5) . . ?
C00T C00J C01Q 121.7(7) . . ?
C00N C00K P002 120.5(5) . . ?
C015 C00K P002 119.5(5) . . ?
C015 C00K C00N 120.0(6) . . ?
C01I C00L P003 117.1(5) . . ?
C01I C00L C01L 119.6(7) . . ?
C01L C00L P003 123.3(6) . . ?
C00S C00M C018 122.4(6) . . ?
C00K C00N C01V 119.8(7) . . ?
C02A C00O C00Y 121.2(6) . . ?
C01J C00P P002 121.4(5) . . ?
C01J C00P C01P 119.1(6) . . ?
C01P C00P P002 119.3(5) . . ?
C01S C00Q C00I 116.9(5) . . ?
O00B N00R O00D 122.6(6) . . ?
O00B N00R C010 118.5(7) . . ?
O00D N00R C010 118.9(6) . . ?
C00M C00S Os01 137.4(5) . . ?
C00M C00S C019 144.5(6) . . ?
C019 C00S Os01 77.4(4) . . ?
C00J C00T P04 122.7(6) . . ?
C00J C00T C00Z 118.9(7) . . ?
C00Z C00T P04 118.1(5) . . ?
C02K C00U C01D 112.9(5) . . ?
C013 C00V C012 118.4(6) . . ?
C01F C00W C01N 119.4(6) . . ?
C018 C00X C00I 127.4(6) . . ?
C00O C00Y C018 120.8(6) . . ?
C013 C00Y C00O 118.5(6) . . ?
C013 C00Y C018 120.7(6) . . ?
C00T C00Z C022 119.4(7) . . ?
C01H C010 N00R 118.6(7) . . ?
C01U C010 N00R 119.3(7) . . ?
C01U C010 C01H 122.2(7) . . ?
C017 C011 C016 120.1(7) . . ?
C00V C012 N00F 118.5(6) . . ?
C02A C012 N00F 119.1(6) . . ?
C02A C012 C00V 122.4(6) . . ?
C00V C013 C00Y 120.8(6) . . ?
C01A C014 P04 120.1(5) . . ?
C01K C014 P04 121.8(5) . . ?
C01K C014 C01A 118.1(6) . . ?
C00K C015 C01R 120.4(7) . . ?
C01Z C016 C011 119.7(7) . . ?
C011 C017 P04 120.3(5) . . ?
C011 C017 C01Y 119.0(6) . . ?
C01Y C017 P04 120.4(5) . . ?
C00M C018 C00Y 120.0(6) . . ?
C00X C018 C00M 121.0(6) . . ?
C00X C018 C00Y 118.9(6) . . ?
C00S C019 Os01 63.6(3) . . ?
C00S C019 C01E 122.7(6) . . ?
C01E C019 Os01 122.0(5) . . ?
C02G C01A C014 120.7(7) . . ?
C01I C01B C023 120.5(7) . . ?
C028 C01C C00H 119.7(7) . . ?
C00E C01D P003 125.9(5) . . ?
C00E C01D C00U 116.0(5) . . ?
C00U C01D P003 118.1(5) . . ?
C01O C01E C019 124.2(6) . . ?
C01O C01E C01X 117.7(6) . . ?
C01X C01E C019 118.1(6) . . ?
C00W C01F C01P 120.4(7) . . ?
C027 C01G C00H 119.1(7) . . ?
C01O C01H C010 119.1(7) . . ?
C01B C01I C00L 119.5(7) . . ?
C00P C01J C01N 119.8(7) . . ?
C02M C01K C014 120.6(7) . . ?
C026 C01L C00L 119.8(7) . . ?
C01T C01M P003 120.1(5) . . ?
C029 C01M P003 119.7(5) . . ?
C029 C01M C01T 120.2(6) . . ?
C00W C01N C01J 121.0(7) . . ?
C01H C01O C01E 121.0(6) . . ?
C01F C01P C00P 120.4(6) . . ?
C00J C01Q C02F 119.9(7) . . ?
C02H C01R C015 120.2(7) . . ?
C00Q C01S C02K 115.7(6) . . ?
C02E C01T C01M 119.2(7) . . ?
C010 C01U C01X 118.6(6) . . ?
C02H C01V C00N 120.3(7) . . ?
C02N C01W C029 119.6(7) . . ?
C01U C01X C01E 121.3(6) . . ?
C02B C01Y C017 120.1(7) . . ?
C016 C01Z C02B 120.7(7) . . ?
C024 C021 C02I 119.3(6) . . ?
C02F C022 C00Z 121.3(8) . . ?
C026 C023 C01B 120.1(7) . . ?
C021 C024 C02D 121.3(7) . . ?
C027 C025 C028 119.8(7) . . ?
C01L C026 C023 120.5(8) . . ?
C025 C027 C01G 120.9(7) . . ?
C01C C028 C025 120.1(7) . . ?
C01M C029 C01W 120.2(7) . . ?
C00O C02A C012 118.5(6) . . ?
C01Y C02B C01Z 120.3(7) . . ?
C02I C02C C02J 120.5(7) . . ?
C024 C02D C02J 119.0(7) . . ?
C01T C02E C02N 120.0(8) . . ?
C022 C02F C01Q 118.7(7) . . ?
C01A C02G C02L 120.7(7) . . ?
C01V C02H C01R 119.3(7) . . ?
C021 C02I P002 116.5(5) . . ?
C02C C02I P002 124.1(5) . . ?
C02C C02I C021 118.9(6) . . ?
C02C C02J C02D 121.0(7) . . ?
C00U C02K Os01 119.8(5) . . ?
C00U C02K C01S 125.9(6) . . ?
C01S C02K Os01 114.0(5) . . ?
C02M C02L C02G 119.0(7) . . ?
C02L C02M C01K 120.9(7) . . ?
C01W C02N C02E 120.7(7) . . ?
Cl06 C02P Cl05 111.5(6) . . ?
F007 B02Q F009 108.4(9) . . ?
F008 B02Q F007 109.1(7) . . ?
F008 B02Q F009 108.0(8) . . ?
F00G B02Q F007 112.2(8) . . ?
F00G B02Q F008 108.3(9) . . ?
F00G B02Q F009 110.7(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 P002 2.4409(15) . ?
Os01 P04 2.4174(16) . ?
Os01 C00E 2.100(6) . ?
Os01 C00I 2.096(6) . ?
Os01 C00S 2.059(6) . ?
Os01 C019 2.244(6) . ?
Os01 C02K 2.140(6) . ?
P002 C00K 1.876(7) . ?
P002 C00P 1.848(6) . ?
P002 C02I 1.825(7) . ?
P003 C00H 1.802(6) . ?
P003 C00L 1.794(7) . ?
P003 C01D 1.793(6) . ?
P003 C01M 1.800(7) . ?
P04 C00T 1.852(7) . ?
P04 C014 1.846(7) . ?
P04 C017 1.840(7) . ?
Cl05 C02P 1.779(11) . ?
Cl06 C02P 1.735(11) . ?
F007 B02Q 1.397(12) . ?
F008 B02Q 1.386(12) . ?
F009 B02Q 1.416(12) . ?
O00A N00F 1.237(8) . ?
O00B N00R 1.230(9) . ?
O00C N00F 1.227(8) . ?
O00D N00R 1.235(9) . ?
C00E C01D 1.396(9) . ?
N00F C012 1.466(9) . ?
F00G B02Q 1.368(12) . ?
C00H C01C 1.387(10) . ?
C00H C01G 1.395(9) . ?
C00I C00Q 1.423(9) . ?
C00I C00X 1.420(9) . ?
C00J C00T 1.365(10) . ?
C00J C01Q 1.388(11) . ?
C00K C00N 1.386(9) . ?
C00K C015 1.377(10) . ?
C00L C01I 1.405(10) . ?
C00L C01L 1.407(10) . ?
C00M C00S 1.348(9) . ?
C00M C018 1.436(9) . ?
C00N C01V 1.399(10) . ?
C00O C00Y 1.404(10) . ?
C00O C02A 1.374(9) . ?
C00P C01J 1.390(9) . ?
C00P C01P 1.396(10) . ?
C00Q C01S 1.382(9) . ?
N00R C010 1.455(9) . ?
C00S C019 1.446(8) . ?
C00T C00Z 1.395(11) . ?
C00U C01D 1.428(8) . ?
C00U C02K 1.326(9) . ?
C00V C012 1.385(10) . ?
C00V C013 1.382(9) . ?
C00W C01F 1.378(10) . ?
C00W C01N 1.383(11) . ?
C00X C018 1.380(9) . ?
C00Y C013 1.403(9) . ?
C00Y C018 1.475(9) . ?
C00Z C022 1.404(11) . ?
C010 C01H 1.390(10) . ?
C010 C01U 1.368(10) . ?
C011 C016 1.411(10) . ?
C011 C017 1.391(10) . ?
C012 C02A 1.383(9) . ?
C014 C01A 1.407(10) . ?
C014 C01K 1.391(9) . ?
C015 C01R 1.391(10) . ?
C016 C01Z 1.369(11) . ?
C017 C01Y 1.408(9) . ?
C019 C01E 1.458(10) . ?
C01A C02G 1.375(10) . ?
C01B C01I 1.383(10) . ?
C01B C023 1.392(12) . ?
C01C C028 1.382(10) . ?
C01E C01O 1.406(9) . ?
C01E C01X 1.411(9) . ?
C01F C01P 1.394(9) . ?
C01G C027 1.384(10) . ?
C01H C01O 1.382(10) . ?
C01J C01N 1.396(10) . ?
C01K C02M 1.386(11) . ?
C01L C026 1.380(11) . ?
C01M C01T 1.409(10) . ?
C01M C029 1.381(10) . ?
C01Q C02F 1.397(13) . ?
C01R C02H 1.389(11) . ?
C01S C02K 1.439(9) . ?
C01T C02E 1.382(11) . ?
C01U C01X 1.394(9) . ?
C01V C02H 1.386(11) . ?
C01W C029 1.387(10) . ?
C01W C02N 1.383(12) . ?
C01Y C02B 1.383(10) . ?
C01Z C02B 1.385(12) . ?
C021 C024 1.376(9) . ?
C021 C02I 1.432(8) . ?
C022 C02F 1.369(12) . ?
C023 C026 1.383(12) . ?
C024 C02D 1.381(12) . ?
C025 C027 1.376(11) . ?
C025 C028 1.391(10) . ?
C02C C02I 1.375(9) . ?
C02C C02J 1.383(10) . ?
C02D C02J 1.387(12) . ?
C02E C02N 1.389(12) . ?
C02G C02L 1.392(11) . ?
C02L C02M 1.379(12) . ?
