#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707416.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_7707416
loop_
_publ_author_name
'Wang, Deqiang'
'Wang, Shichun'
'Li, Tongyu'
'Heng, Yi'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 Reactivity studies involving a Lewis base supported terminal uranium
 phosphinidene metallocene
 [η⁵-1,3-(Me₃C)₂C₅H₃]₂U([double
 bond, length as
 m-dash]P-2,4,6-ⁱPr₃C₆H₂)(OPMe₃).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8349
_journal_page_last               8363
_journal_paper_doi               10.1039/d1dt00742d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H74 O P2 S2 U'
_chemical_formula_sum            'C45 H74 O P2 S2 U'
_chemical_formula_weight         995.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2799(3)
_cell_length_b                   13.7684(2)
_cell_length_c                   25.9808(4)
_cell_measurement_reflns_used    12008
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9710
_cell_measurement_theta_min      4.3670
_cell_volume                     5370.41(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  33.00   1.00    1.00    --  -41.49  37.00-180.00   29
  2  ω    -46.00 -20.00   1.00    1.00    --  -41.49  37.00-180.00   26
  3  ω    -66.00  -6.00   1.00    1.00    --  -41.49 125.00-180.00   60
  4  ω    -66.00  22.00   1.00    1.00    --  -41.49  37.00  90.00   88
  5  ω     24.00  97.00   1.00    1.00    --   41.49-125.00  60.00   73
  6  ω    151.00 177.00   1.00    1.00    --  107.19 125.00-180.00   26
  7  ω     83.00 178.00   1.00    1.00    --  107.19  61.00 -30.00   95
  8  ω     79.00 105.00   1.00    1.00    --  107.19-125.00 -30.00   26
  9  ω     77.00 103.00   1.00    1.00    --  107.19 -94.00-180.00   26
 10  ω     83.00 167.00   1.00    1.00    --  107.19  45.00  90.00   84
 11  ω     39.00 136.00   1.00    1.00    --  107.19 -61.00-180.00   97
 12  ω     89.00 176.00   1.00    1.00    --  107.19  45.00  30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0628634000
_diffrn_orient_matrix_UB_12      -0.0271434000
_diffrn_orient_matrix_UB_13      0.0377298000
_diffrn_orient_matrix_UB_21      -0.0138479000
_diffrn_orient_matrix_UB_22      -0.1014223000
_diffrn_orient_matrix_UB_23      -0.0254232000
_diffrn_orient_matrix_UB_31      0.0798787000
_diffrn_orient_matrix_UB_32      -0.0388590000
_diffrn_orient_matrix_UB_33      0.0396037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.333
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+9.4897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9670
_reflns_number_total             10456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_database_code               7707416
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1O1P1S1U1
_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.
;
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C33(H33), C35(H35)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.732
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.6325(3) 0.6273(3) 0.34933(15) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.7134(2) 0.5931(3) 0.37991(15) 0.0175(8) Uani 1 1 d . . . . .
H2 H 0.7183 0.5409 0.4030 0.021 Uiso 1 1 calc R . . . .
C3 C 0.7850(3) 0.6503(3) 0.37005(15) 0.0177(8) Uani 1 1 d . . . . .
C4 C 0.7484(3) 0.7189(3) 0.33108(15) 0.0187(8) Uani 1 1 d . . . . .
H4 H 0.7803 0.7654 0.3163 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6555(3) 0.7043(3) 0.31875(15) 0.0179(8) Uani 1 1 d . . . . .
H5 H 0.6158 0.7398 0.2944 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5403(2) 0.5998(3) 0.35884(15) 0.0176(8) Uani 1 1 d . . . . .
C7 C 0.4679(3) 0.6582(3) 0.32348(17) 0.0237(9) Uani 1 1 d . . . . .
H7A H 0.4800 0.7263 0.3285 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.4110 0.6435 0.3322 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.4673 0.6415 0.2875 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.5370(3) 0.6240(3) 0.41655(16) 0.0252(9) Uani 1 1 d . . . . .
H8A H 0.5812 0.5865 0.4392 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.4791 0.6087 0.4235 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.5488 0.6920 0.4227 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.5203(3) 0.4911(3) 0.34990(16) 0.0212(8) Uani 1 1 d . . . . .
H9A H 0.5186 0.4756 0.3137 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.4637 0.4762 0.3590 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.5661 0.4536 0.3714 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.8778(2) 0.6549(3) 0.40454(15) 0.0191(8) Uani 1 1 d . . . . .
C11 C 0.8756(3) 0.7383(3) 0.44346(17) 0.0269(9) Uani 1 1 d . . . . .
H11A H 0.8630 0.7982 0.4246 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.9324 0.7430 0.4665 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.8302 0.7260 0.4636 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.8998(3) 0.5597(3) 0.43548(16) 0.0223(9) Uani 1 1 d . . . . .
H12A H 0.8574 0.5496 0.4580 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.9586 0.5639 0.4563 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.8972 0.5064 0.4115 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.9498(3) 0.6765(3) 0.37267(16) 0.0239(9) Uani 1 1 d . . . . .
H13A H 0.9546 0.6229 0.3497 0.036 Uiso 1 1 calc GR . . . .
H13B H 1.0058 0.6860 0.3959 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.9344 0.7342 0.3523 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.6141(2) 0.5959(3) 0.18272(14) 0.0160(7) Uani 1 1 d . . . . .
C15 C 0.6847(3) 0.5454(3) 0.16714(15) 0.0165(8) Uani 1 1 d . . . . .
H15 H 0.7260 0.5728 0.1493 0.020 Uiso 1 1 calc R . . . .
C16 C 0.6841(3) 0.4458(3) 0.18265(14) 0.0152(7) Uani 1 1 d . . . . .
C17 C 0.6113(2) 0.4363(3) 0.20950(15) 0.0168(8) Uani 1 1 d . . . . .
H17 H 0.5944 0.3796 0.2244 0.020 Uiso 1 1 calc R . . . .
C18 C 0.5687(3) 0.5286(3) 0.20957(15) 0.0179(8) Uani 1 1 d . . . . .
H18 H 0.5194 0.5422 0.2247 0.021 Uiso 1 1 calc R . . . .
C19 C 0.5829(3) 0.6976(3) 0.16385(15) 0.0189(8) Uani 1 1 d . . . . .
C20 C 0.4972(3) 0.7261(3) 0.18304(17) 0.0245(9) Uani 1 1 d . . . . .
H20A H 0.4518 0.6786 0.1714 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.4775 0.7886 0.1691 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.5088 0.7290 0.2206 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.5624(3) 0.6964(3) 0.10371(17) 0.0306(10) Uani 1 1 d . . . . .
H21A H 0.6156 0.6808 0.0908 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.5412 0.7592 0.0909 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.5176 0.6485 0.0918 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.6559(3) 0.7737(3) 0.18139(17) 0.0240(9) Uani 1 1 d . . . . .
H22A H 0.6726 0.7728 0.2189 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.6339 0.8369 0.1701 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.7070 0.7588 0.1661 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.7365(3) 0.3636(3) 0.16344(14) 0.0173(8) Uani 1 1 d . . . . .
C24 C 0.6809(3) 0.3280(3) 0.11117(16) 0.0238(9) Uani 1 1 d . . . . .
H24A H 0.6241 0.3052 0.1169 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.7118 0.2761 0.0975 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.6722 0.3807 0.0865 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.8276(3) 0.3986(3) 0.15326(18) 0.0266(9) Uani 1 1 d . . . . .
H25A H 0.8186 0.4456 0.1255 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.8603 0.3443 0.1434 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.8605 0.4278 0.1845 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.7519(3) 0.2783(3) 0.20200(16) 0.0203(8) Uani 1 1 d . . . . .
H26A H 0.7941 0.2969 0.2326 0.030 Uiso 1 1 calc GR . . . .
H26B H 0.7747 0.2238 0.1856 0.030 Uiso 1 1 calc GR . . . .
H26C H 0.6966 0.2607 0.2120 0.030 Uiso 1 1 calc GR . . . .
C27 C 0.9086(3) 0.8138(3) 0.22905(19) 0.0335(11) Uani 1 1 d . . . . .
H27A H 0.9564 0.8424 0.2149 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.9168 0.8273 0.2659 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.8529 0.8406 0.2117 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.8954(3) 0.6657(3) 0.15071(15) 0.0228(8) Uani 1 1 d . . . . .
H28A H 0.8390 0.6910 0.1335 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.8979 0.5973 0.1441 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.9425 0.6980 0.1376 0.034 Uiso 1 1 calc GR . . . .
C29 C 1.0160(3) 0.6434(4) 0.24790(17) 0.0309(10) Uani 1 1 d . . . . .
H29A H 1.0594 0.6708 0.2297 0.046 Uiso 1 1 calc GR . . . .
H29B H 1.0175 0.5739 0.2455 0.046 Uiso 1 1 calc GR . . . .
H29C H 1.0294 0.6625 0.2841 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.8196(2) 0.3558(3) 0.33386(14) 0.0137(7) Uani 1 1 d . . . . .
C31 C 0.7860(3) 0.1900(3) 0.39065(15) 0.0180(8) Uani 1 1 d . . . . .
C32 C 0.7618(3) 0.0976(3) 0.36731(15) 0.0206(8) Uani 1 1 d . . . . .
C33 C 0.7087(3) 0.0355(3) 0.39045(17) 0.0248(9) Uani 1 1 d . . . . .
H33 H 0.6943 -0.0250 0.3754 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6762(3) 0.0601(3) 0.43502(16) 0.0243(9) Uani 1 1 d . . . . .
C35 C 0.6969(3) 0.1523(3) 0.45571(15) 0.0228(8) Uani 1 1 d . . . . .
H35 H 0.6739 0.1711 0.4849 0.027 Uiso 1 1 calc R . . . .
C36 C 0.7503(3) 0.2176(3) 0.43476(15) 0.0189(8) Uani 1 1 d . . . . .
C37 C 0.7959(3) 0.0640(3) 0.31884(17) 0.0265(10) Uani 1 1 d . . . . .
H37 H 0.8171 0.1214 0.3025 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7235(3) 0.0160(4) 0.27826(17) 0.0399(12) Uani 1 1 d . . . . .
H38A H 0.7064 -0.0446 0.2919 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.7461 0.0042 0.2467 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.6727 0.0580 0.2707 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.8756(3) -0.0046(3) 0.33509(19) 0.0322(10) Uani 1 1 d . . . . .
H39A H 0.9209 0.0279 0.3597 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.8992 -0.0227 0.3047 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.8565 -0.0617 0.3510 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.6254(3) -0.0115(3) 0.46238(19) 0.0353(11) Uani 1 1 d . . . . .
H40 H 0.5936 0.0260 0.4852 0.042 Uiso 1 1 calc R . . . .
C41 C 0.5556(4) -0.0701(4) 0.4250(2) 0.0455(14) Uani 1 1 d . . . . .
H41A H 0.5158 -0.0265 0.4032 0.068 Uiso 1 1 calc GR . . . .
H41B H 0.5224 -0.1099 0.4449 0.068 Uiso 1 1 calc GR . . . .
H41C H 0.5849 -0.1108 0.4033 0.068 Uiso 1 1 calc GR . . . .
C42 C 0.6905(5) -0.0776(5) 0.4974(2) 0.0603(18) Uani 1 1 d . . . . .
H42A H 0.7234 -0.1150 0.4763 0.090 Uiso 1 1 calc GR . . . .
H42B H 0.6582 -0.1205 0.5163 0.090 Uiso 1 1 calc GR . . . .
H42C H 0.7309 -0.0390 0.5219 0.090 Uiso 1 1 calc GR . . . .
C43 C 0.7703(3) 0.3166(3) 0.46034(15) 0.0217(8) Uani 1 1 d . . . . .
H43 H 0.7892 0.3595 0.4344 0.026 Uiso 1 1 calc R . . . .
C44 C 0.8477(3) 0.3103(3) 0.50745(18) 0.0327(10) Uani 1 1 d . . . . .
H44A H 0.8312 0.2683 0.5336 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.8606 0.3739 0.5220 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.8994 0.2847 0.4962 0.049 Uiso 1 1 calc GR . . . .
C45 C 0.6891(3) 0.3630(3) 0.47695(17) 0.0293(10) Uani 1 1 d . . . . .
H45A H 0.6394 0.3605 0.4483 0.044 Uiso 1 1 calc GR . . . .
H45B H 0.7021 0.4295 0.4866 0.044 Uiso 1 1 calc GR . . . .
H45C H 0.6748 0.3283 0.5063 0.044 Uiso 1 1 calc GR . . . .
O1 O 0.83609(17) 0.63678(18) 0.24276(10) 0.0176(5) Uani 1 1 d . . . . .
P1 P 0.90824(6) 0.68600(7) 0.21913(4) 0.0182(2) Uani 1 1 d . . . . .
P2 P 0.87448(6) 0.26136(7) 0.36820(4) 0.0181(2) Uani 1 1 d . . . . .
S1 S 0.88160(6) 0.44022(6) 0.30408(4) 0.01590(18) Uani 1 1 d . . . . .
S2 S 0.70602(6) 0.37722(6) 0.32555(4) 0.01709(18) Uani 1 1 d . . . . .
U1 U 0.73041(2) 0.54944(2) 0.27619(2) 0.01229(5) 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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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
C2 C1 C6 124.2(3) . . ?
C2 C1 U1 74.8(2) . . ?
C5 C1 C2 106.5(3) . . ?
C5 C1 C6 127.9(3) . . ?
C5 C1 U1 71.9(2) . . ?
C6 C1 U1 129.3(2) . . ?
C1 C2 H2 125.2 . . ?
C1 C2 U1 76.2(2) . . ?
C3 C2 C1 109.7(3) . . ?
C3 C2 H2 125.2 . . ?
C3 C2 U1 74.5(2) . . ?
U1 C2 H2 116.1 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C10 125.6(3) . . ?
C2 C3 U1 76.4(2) . . ?
C4 C3 C10 126.0(3) . . ?
C4 C3 U1 72.2(2) . . ?
C10 C3 U1 128.7(2) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 U1 78.0(2) . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 U1 76.1(2) . . ?
U1 C4 H4 112.5 . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 H5 125.5 . . ?
C1 C5 U1 79.0(2) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 U1 74.0(2) . . ?
U1 C5 H5 113.7 . . ?
C1 C6 C7 111.1(3) . . ?
C1 C6 C8 107.5(3) . . ?
C1 C6 C9 112.4(3) . . ?
C7 C6 C8 108.6(3) . . ?
C7 C6 C9 108.7(3) . . ?
C9 C6 C8 108.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 106.6(3) . . ?
C3 C10 C12 111.0(3) . . ?
C11 C10 C12 108.8(3) . . ?
C13 C10 C3 111.9(3) . . ?
C13 C10 C11 108.5(3) . . ?
C13 C10 C12 109.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.9(3) . . ?
C15 C14 C19 124.8(3) . . ?
C15 C14 U1 74.9(2) . . ?
C18 C14 C19 127.2(3) . . ?
C18 C14 U1 73.4(2) . . ?
C19 C14 U1 126.6(2) . . ?
C14 C15 H15 124.8 . . ?
C14 C15 C16 110.4(3) . . ?
C14 C15 U1 76.0(2) . . ?
C16 C15 H15 124.8 . . ?
C16 C15 U1 75.3(2) . . ?
U1 C15 H15 115.7 . . ?
C15 C16 C23 126.0(3) . . ?
C15 C16 U1 75.0(2) . . ?
C17 C16 C15 105.8(3) . . ?
C17 C16 C23 126.8(3) . . ?
C17 C16 U1 73.5(2) . . ?
C23 C16 U1 126.9(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.5(3) . . ?
C16 C17 U1 76.8(2) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 75.1(2) . . ?
U1 C17 H17 114.5 . . ?
C14 C18 C17 108.4(3) . . ?
C14 C18 H18 125.8 . . ?
C14 C18 U1 77.1(2) . . ?
C17 C18 H18 125.8 . . ?
C17 C18 U1 74.8(2) . . ?
U1 C18 H18 114.5 . . ?
C14 C19 C20 111.3(3) . . ?
C14 C19 C21 107.9(3) . . ?
C14 C19 C22 111.3(3) . . ?
C20 C19 C22 110.2(3) . . ?
C21 C19 C20 108.0(3) . . ?
C21 C19 C22 108.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 106.7(3) . . ?
C16 C23 C25 111.8(3) . . ?
C16 C23 C26 112.4(3) . . ?
C25 C23 C24 108.4(3) . . ?
C26 C23 C24 108.9(3) . . ?
C26 C23 C25 108.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
P2 C30 S1 118.7(2) . . ?
P2 C30 S2 125.3(2) . . ?
S2 C30 S1 116.0(2) . . ?
C32 C31 P2 119.1(3) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P2 121.9(3) . . ?
C31 C32 C37 121.3(4) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C37 119.3(4) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.7(4) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 117.1(4) . . ?
C33 C34 C40 121.9(4) . . ?
C35 C34 C40 120.8(4) . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.1(4) . . ?
C36 C35 H35 118.5 . . ?
C31 C36 C43 121.3(4) . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 C43 119.5(4) . . ?
C32 C37 H37 107.8 . . ?
C32 C37 C38 112.8(4) . . ?
C32 C37 C39 109.6(4) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 111.0(4) . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40 107.2 . . ?
C34 C40 C41 113.8(4) . . ?
C34 C40 C42 109.7(4) . . ?
C41 C40 H40 107.2 . . ?
C42 C40 H40 107.2 . . ?
C42 C40 C41 111.4(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 H43 107.5 . . ?
C36 C43 C44 111.0(3) . . ?
C36 C43 C45 113.0(3) . . ?
C44 C43 H43 107.5 . . ?
C45 C43 H43 107.5 . . ?
C45 C43 C44 110.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P1 O1 U1 175.09(17) . . ?
C28 P1 C27 107.3(2) . . ?
C28 P1 C29 106.9(2) . . ?
C29 P1 C27 106.7(2) . . ?
O1 P1 C27 111.49(19) . . ?
O1 P1 C28 112.45(17) . . ?
O1 P1 C29 111.63(19) . . ?
C30 P2 C31 104.65(17) . . ?
C30 S1 U1 89.01(12) . . ?
C30 S2 U1 89.17(13) . . ?
C3 U1 C2 29.08(11) . . ?
C3 U1 C14 132.89(11) . . ?
C4 U1 C2 48.30(11) . . ?
C4 U1 C3 29.81(11) . . ?
C4 U1 C5 29.89(11) . . ?
C4 U1 C14 104.15(11) . . ?
C4 U1 C15 122.10(11) . . ?
C4 U1 C16 151.45(11) . . ?
C4 U1 C17 143.71(11) . . ?
C4 U1 C18 114.20(11) . . ?
C4 U1 S1 109.51(8) . . ?
C4 U1 S2 120.22(8) . . ?
C5 U1 C2 47.97(11) . . ?
C5 U1 C3 48.89(11) . . ?
C5 U1 C14 85.82(11) . . ?
C5 U1 C15 112.34(11) . . ?
C5 U1 C16 133.58(11) . . ?
C5 U1 C17 114.61(11) . . ?
C5 U1 C18 86.65(11) . . ?
C5 U1 S2 112.22(8) . . ?
C14 U1 C2 128.52(11) . . ?
C15 U1 C2 157.62(11) . . ?
C15 U1 C3 150.89(11) . . ?
C15 U1 C14 29.10(11) . . ?
C15 U1 C16 29.67(10) . . ?
C16 U1 C2 152.47(11) . . ?
C16 U1 C3 177.32(11) . . ?
C16 U1 C14 49.14(10) . . ?
C17 U1 C2 123.69(11) . . ?
C17 U1 C3 152.35(11) . . ?
C17 U1 C14 49.09(11) . . ?
C17 U1 C15 48.52(11) . . ?
C17 U1 C16 29.76(11) . . ?
C17 U1 C18 30.06(11) . . ?
C17 U1 S2 71.02(8) . . ?
C18 U1 C2 113.01(11) . . ?
C18 U1 C3 133.37(11) . . ?
C18 U1 C14 29.52(11) . . ?
C18 U1 C15 48.27(11) . . ?
C18 U1 C16 49.30(11) . . ?
O1 U1 C2 116.36(10) . . ?
O1 U1 C3 87.33(10) . . ?
O1 U1 C4 74.99(10) . . ?
O1 U1 C5 96.90(10) . . ?
O1 U1 C14 86.00(10) . . ?
O1 U1 C15 71.87(10) . . ?
O1 U1 C16 91.18(10) . . ?
O1 U1 C17 119.02(10) . . ?
O1 U1 C18 115.23(10) . . ?
O1 U1 S1 76.76(7) . . ?
O1 U1 S2 142.04(7) . . ?
S1 U1 C2 95.03(8) . . ?
S1 U1 C3 86.67(8) . . ?
S1 U1 C5 135.54(8) . . ?
S1 U1 C14 136.22(8) . . ?
S1 U1 C15 107.28(8) . . ?
S1 U1 C16 90.82(8) . . ?
S1 U1 C17 106.40(8) . . ?
S1 U1 C18 136.28(8) . . ?
S1 U1 S2 65.46(3) . . ?
S2 U1 C2 72.18(8) . . ?
S2 U1 C3 93.77(8) . . ?
S2 U1 C14 118.74(8) . . ?
S2 U1 C15 115.19(8) . . ?
S2 U1 C16 86.03(8) . . ?
S2 U1 C18 91.12(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
C1 C2 1.419(5) . ?
C1 C5 1.407(5) . ?
C1 C6 1.523(5) . ?
C1 U1 2.838(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(5) . ?
C2 U1 2.820(4) . ?
C3 C4 1.421(5) . ?
C3 C10 1.531(5) . ?
C3 U1 2.795(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(5) . ?
C4 U1 2.721(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.748(4) . ?
C6 C7 1.528(5) . ?
C6 C8 1.546(5) . ?
C6 C9 1.536(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.534(6) . ?
C10 C12 1.542(5) . ?
C10 C13 1.525(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.405(5) . ?
C14 C18 1.417(5) . ?
C14 C19 1.531(5) . ?
C14 U1 2.803(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(5) . ?
C15 U1 2.790(4) . ?
C16 C17 1.425(5) . ?
C16 C23 1.523(5) . ?
C16 U1 2.793(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.428(5) . ?
C17 U1 2.751(4) . ?
C18 H18 0.9300 . ?
C18 U1 2.756(4) . ?
C19 C20 1.536(5) . ?
C19 C21 1.536(6) . ?
C19 C22 1.536(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.542(5) . ?
C23 C25 1.541(5) . ?
C23 C26 1.534(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 P1 1.778(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 P1 1.774(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 P1 1.777(4) . ?
C30 P2 1.706(4) . ?
C30 S1 1.766(4) . ?
C30 S2 1.734(4) . ?
C31 C32 1.428(5) . ?
C31 C36 1.410(5) . ?
C31 P2 1.851(4) . ?
C32 C33 1.390(6) . ?
C32 C37 1.521(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(6) . ?
C34 C35 1.391(6) . ?
C34 C40 1.512(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(6) . ?
C36 C43 1.522(5) . ?
C37 H37 0.9800 . ?
C37 C38 1.529(6) . ?
C37 C39 1.537(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.533(7) . ?
C40 C42 1.520(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.538(6) . ?
C43 C45 1.528(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O1 P1 1.518(3) . ?
O1 U1 2.309(2) . ?
S1 U1 2.7386(9) . ?
S2 U1 2.7539(9) . ?
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
C1 C2 C3 C4 -2.3(4) . . . . ?
C1 C2 C3 C10 163.1(4) . . . . ?
C1 C2 C3 U1 -68.7(3) . . . . ?
C2 C1 C5 C4 -1.3(4) . . . . ?
C2 C1 C5 U1 67.4(3) . . . . ?
C2 C1 C6 C7 173.1(4) . . . . ?
C2 C1 C6 C8 54.4(5) . . . . ?
C2 C1 C6 C9 -64.8(5) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 U1 -69.4(3) . . . . ?
C2 C3 C10 C11 -91.4(5) . . . . ?
C2 C3 C10 C12 26.9(5) . . . . ?
C2 C3 C10 C13 150.0(4) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C3 C4 C5 U1 -72.1(3) . . . . ?
C4 C3 C10 C11 71.2(5) . . . . ?
C4 C3 C10 C12 -170.4(4) . . . . ?
C4 C3 C10 C13 -47.4(5) . . . . ?
C5 C1 C2 C3 2.2(4) . . . . ?
C5 C1 C2 U1 -65.4(3) . . . . ?
C5 C1 C6 C7 8.8(5) . . . . ?
C5 C1 C6 C8 -109.9(4) . . . . ?
C5 C1 C6 C9 130.9(4) . . . . ?
C6 C1 C2 C3 -164.9(3) . . . . ?
C6 C1 C2 U1 127.5(4) . . . . ?
C6 C1 C5 C4 165.2(4) . . . . ?
C6 C1 C5 U1 -126.1(4) . . . . ?
C10 C3 C4 C5 -163.9(4) . . . . ?
C10 C3 C4 U1 125.3(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C14 C15 C16 C23 166.3(3) . . . . ?
C14 C15 C16 U1 -68.6(3) . . . . ?
C15 C14 C18 C17 -0.9(4) . . . . ?
C15 C14 C18 U1 68.0(3) . . . . ?
C15 C14 C19 C20 172.9(4) . . . . ?
C15 C14 C19 C21 54.6(5) . . . . ?
C15 C14 C19 C22 -63.7(5) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 U1 -68.6(3) . . . . ?
C15 C16 C23 C24 -84.0(4) . . . . ?
C15 C16 C23 C25 34.3(5) . . . . ?
C15 C16 C23 C26 156.7(4) . . . . ?
C16 C17 C18 C14 0.2(4) . . . . ?
C16 C17 C18 U1 -70.2(3) . . . . ?
C17 C16 C23 C24 80.8(5) . . . . ?
C17 C16 C23 C25 -160.9(4) . . . . ?
C17 C16 C23 C26 -38.5(5) . . . . ?
C18 C14 C15 C16 1.3(4) . . . . ?
C18 C14 C15 U1 -66.9(3) . . . . ?
C18 C14 C19 C20 6.5(5) . . . . ?
C18 C14 C19 C21 -111.8(4) . . . . ?
C18 C14 C19 C22 129.9(4) . . . . ?
C19 C14 C15 C16 -167.5(3) . . . . ?
C19 C14 C15 U1 124.3(4) . . . . ?
C19 C14 C18 C17 167.5(4) . . . . ?
C19 C14 C18 U1 -123.6(4) . . . . ?
C23 C16 C17 C18 -166.8(3) . . . . ?
C23 C16 C17 U1 124.1(4) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C31 C32 C37 C38 -136.8(4) . . . . ?
C31 C32 C37 C39 99.1(4) . . . . ?
C31 C36 C43 C44 -96.4(4) . . . . ?
C31 C36 C43 C45 139.4(4) . . . . ?
C32 C31 C36 C35 3.4(6) . . . . ?
C32 C31 C36 C43 -177.6(3) . . . . ?
C32 C31 P2 C30 108.7(3) . . . . ?
C32 C33 C34 C35 1.8(7) . . . . ?
C32 C33 C34 C40 -174.5(4) . . . . ?
C33 C32 C37 C38 45.6(6) . . . . ?
C33 C32 C37 C39 -78.5(5) . . . . ?
C33 C34 C35 C36 -2.3(7) . . . . ?
C33 C34 C40 C41 -44.1(7) . . . . ?
C33 C34 C40 C42 81.4(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C34 C35 C36 C43 -179.3(4) . . . . ?
C35 C34 C40 C41 139.8(5) . . . . ?
C35 C34 C40 C42 -94.7(6) . . . . ?
C35 C36 C43 C44 82.6(5) . . . . ?
C35 C36 C43 C45 -41.7(5) . . . . ?
C36 C31 C32 C33 -3.9(6) . . . . ?
C36 C31 C32 C37 178.4(4) . . . . ?
C36 C31 P2 C30 -80.1(3) . . . . ?
C37 C32 C33 C34 179.0(4) . . . . ?
C40 C34 C35 C36 174.0(4) . . . . ?
P2 C30 S1 U1 -174.4(2) . . . . ?
P2 C30 S2 U1 174.4(2) . . . . ?
P2 C31 C32 C33 167.6(3) . . . . ?
P2 C31 C32 C37 -10.0(5) . . . . ?
P2 C31 C36 C35 -167.8(3) . . . . ?
P2 C31 C36 C43 11.2(5) . . . . ?
S1 C30 P2 C31 -178.3(2) . . . . ?
S1 C30 S2 U1 -5.32(19) . . . . ?
S2 C30 P2 C31 1.9(3) . . . . ?
S2 C30 S1 U1 5.35(19) . . . . ?
U1 C1 C2 C3 67.6(3) . . . . ?
U1 C1 C5 C4 -68.7(3) . . . . ?
U1 C1 C6 C7 -88.5(4) . . . . ?
U1 C1 C6 C8 152.8(3) . . . . ?
U1 C1 C6 C9 33.5(5) . . . . ?
U1 C2 C3 C4 66.5(3) . . . . ?
U1 C2 C3 C10 -128.2(4) . . . . ?
U1 C3 C4 C5 70.8(3) . . . . ?
U1 C3 C10 C11 166.8(3) . . . . ?
U1 C3 C10 C12 -74.8(4) . . . . ?
U1 C3 C10 C13 48.3(4) . . . . ?
U1 C4 C5 C1 72.0(3) . . . . ?
U1 C14 C15 C16 68.2(3) . . . . ?
U1 C14 C18 C17 -68.9(3) . . . . ?
U1 C14 C19 C20 -90.1(4) . . . . ?
U1 C14 C19 C21 151.5(3) . . . . ?
U1 C14 C19 C22 33.2(4) . . . . ?
U1 C15 C16 C17 67.5(3) . . . . ?
U1 C15 C16 C23 -125.1(4) . . . . ?
U1 C16 C17 C18 69.1(3) . . . . ?
U1 C16 C23 C24 177.6(2) . . . . ?
U1 C16 C23 C25 -64.1(4) . . . . ?
U1 C16 C23 C26 58.2(4) . . . . ?
U1 C17 C18 C14 70.5(3) . . . . ?
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 -0.178 -0.322 0.000 579.8 129.5 ?
2 -0.782 -0.782 0.500 579.8 129.5 ?
3 0.440 0.111 0.740 7.9 0.0 ?
4 0.440 0.389 0.240 7.9 0.0 ?
5 0.560 0.611 0.760 7.9 0.0 ?
6 0.560 0.889 0.260 7.9 0.0 ?
