#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128208.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_7128208
loop_
_publ_author_name
'Boronski, Josef T.'
'Seed, John A.'
'Wooles, Ashley J.'
'Liddle, Stephen T.'
_publ_section_title
;
 Fragmentation, catenation, and direct functionalisation of white
 phosphorus by a uranium(IV)-silyl-phosphino-carbene complex.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5090
_journal_page_last               5093
_journal_paper_doi               10.1039/d1cc01741a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C94 H114 N4 P10 Si6 U2, 2(C6 H6)'
_chemical_formula_sum            'C106 H126 N4 P10 Si6 U2'
_chemical_formula_weight         2410.40
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                113.276(2)
_cell_angle_beta                 106.9110(10)
_cell_angle_gamma                90.1380(10)
_cell_formula_units_Z            1
_cell_length_a                   13.8687(2)
_cell_length_b                   14.1074(3)
_cell_length_c                   15.5642(2)
_cell_measurement_reflns_used    24470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0390
_cell_measurement_theta_min      3.2090
_cell_volume                     2652.39(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 133.00   0.50    0.50    --   44.80  20.00-180.00  132
  2  ω     79.00 128.00   0.50    0.50    --   44.80  60.00 -30.00   98
  3  ω     68.00 123.00   0.50    0.50    --   44.80  60.00-120.00  110
  4  ω    -45.00 134.00   0.50    0.50    --   44.80  60.00 150.00  358
  5  ω     42.00  68.00   0.50    0.50    --   44.80  20.00 -60.00   52
  6  ω     85.00 110.00   0.50    0.50    --   44.80  20.00 -60.00   50
  7  ω     -8.00  19.00   0.50    0.50    --   44.80  20.00 -60.00   54
  8  ω    -45.00  40.00   0.50    0.50    --   44.80  60.00 -30.00  170
  9  ω    -45.00  28.00   0.50    0.50    --   44.80  60.00-120.00  146
 10  ω     20.00 197.00   0.50    0.50    --  108.20  50.00  30.00  354
 11  ω    125.00 164.00   0.50    0.50    --  108.20  50.00  90.00   78
 12  ω    103.00 132.00   0.50    0.50    --  108.20  50.00-150.00   58
 13  ω     37.00  63.00   0.50    0.50    --  108.20  50.00-120.00   52
 14  ω     75.00 152.00   0.50    0.50    --  108.20  50.00-120.00  154
 15  ω     20.00 189.00   0.50    0.50    --  108.20  50.00 -90.00  338
 16  ω    151.00 187.00   0.50    0.50    --  108.20  50.00 -30.00   72
 17  ω    143.00 170.00   0.50    0.50    --  108.20  50.00   0.00   54
 18  ω     22.00 143.00   0.50    0.50    --  108.20  50.00 -30.00  242
 19  ω    135.00 194.00   0.50    0.50    --  108.20  50.00 120.00  118
 20  ω     35.00 193.00   0.50    0.50    --  108.20  50.00  60.00  316
 21  ω     31.00 182.00   0.50    0.50    --  108.20   0.00 -60.00  302
 22  ω     85.00 198.00   0.50    0.50    --  108.20  50.00-180.00  226
 23  ω    124.00 174.00   0.50    0.50    --  108.20  50.00 -60.00  100
 24  ω     28.00  66.00   0.50    0.50    --  108.20  50.00-180.00   76
 25  ω    142.00 169.00   0.50    0.50    --  108.20  50.00-150.00   54
 26  ω     62.00 123.00   0.50    0.50    --  108.20  50.00 120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1052960000
_diffrn_orient_matrix_UB_12      0.0503120000
_diffrn_orient_matrix_UB_13      0.0767514000
_diffrn_orient_matrix_UB_21      0.0491445000
_diffrn_orient_matrix_UB_22      -0.0387628000
_diffrn_orient_matrix_UB_23      -0.0826262000
_diffrn_orient_matrix_UB_31      -0.0149010000
_diffrn_orient_matrix_UB_32      0.1017580000
_diffrn_orient_matrix_UB_33      -0.0139969000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33479
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         3.260
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.968
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.273
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+3.4972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10386
_reflns_number_total             10551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01741a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7128206--7128208.cif.'
_cod_database_code               7128208
_manchester_internal_diff_code   lstl231
_manchester_internal_stl_name    UJB32
_manchester_internal_coll_client JB
_manchester_internal_coll_date   29/01/2019
_manchester_internal_process_date 29/01/2019
_manchester_internal_process_user JB
_manchester_internal_solution_date 29/01/2019
_manchester_internal_solution_user JB
_manchester_internal_refinement_date 29/01/2019
_manchester_internal_refinement_user JB
_manchester_internal_validation_date 29/01/2019
_manchester_internal_validation_user JB
_manchester_internal_archive_date 31/01/2019
_manchester_internal_archive_user AW
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C53 H63 U P5 Si3 N2'
_chemical_oxdiff_usercomment     jb
_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   0.656
_shelx_estimated_absorpt_t_min   0.410
_reflns_odcompleteness_completeness 98.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.362
_oxdiff_exptl_absorpt_empirical_full_min 0.719
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
U1 U 0.37778(2) 0.35933(2) 0.87704(2) 0.01130(4) Uani 1 1 d . . . . .
P1 P 0.43030(6) 0.42287(6) 0.72671(5) 0.01445(15) Uani 1 1 d . . . . .
P2 P 0.57464(5) 0.47720(6) 0.91849(5) 0.01309(14) Uani 1 1 d . . . . .
P3 P 0.45636(6) 0.57846(6) 0.92511(5) 0.01337(14) Uani 1 1 d . . . . .
P4 P 0.32748(5) 0.12395(6) 0.74844(5) 0.01254(14) Uani 1 1 d . . . . .
P5 P 0.14853(5) 0.27463(6) 0.76672(5) 0.01291(14) Uani 1 1 d . . . . .
Si1 Si 0.54726(6) 0.13327(7) 0.85795(6) 0.01592(16) Uani 1 1 d . . . . .
Si2 Si 0.13269(6) 0.50447(7) 0.88080(6) 0.01632(16) Uani 1 1 d . . . . .
Si3 Si 0.60571(6) 0.63476(7) 0.82321(6) 0.01657(16) Uani 1 1 d . . . . .
N1 N 0.43929(19) 0.1870(2) 0.81884(18) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.19203(19) 0.3952(2) 0.83853(19) 0.0150(5) Uani 1 1 d . . . . .
C1 C 0.2546(2) 0.2191(2) 0.7697(2) 0.0136(6) Uani 1 1 d . . . . .
C2 C 0.5199(2) 0.5339(2) 0.8259(2) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.1826(3) 0.6148(3) 0.8605(3) 0.0214(7) Uani 1 1 d . . . . .
H3A H 0.257150 0.624126 0.884078 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.158232 0.678872 0.896920 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.158649 0.599163 0.789986 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.1504(2) 0.5481(3) 1.0155(2) 0.0197(6) Uani 1 1 d . . . . .
H4A H 0.097426 0.509551 1.023737 0.030 Uiso 1 1 calc GR . . . .
H4B H 0.145660 0.622819 1.044833 0.030 Uiso 1 1 calc GR . . . .
H4C H 0.217413 0.534874 1.048421 0.030 Uiso 1 1 calc GR . . . .
C5 C -0.0080(2) 0.4848(3) 0.8160(3) 0.0232(7) Uani 1 1 d . . . . .
H5A H -0.020224 0.470594 0.746525 0.035 Uiso 1 1 calc GR . . . .
H5B H -0.036891 0.547739 0.847301 0.035 Uiso 1 1 calc GR . . . .
H5C H -0.040243 0.425678 0.820395 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.5486(3) 0.1125(3) 0.9695(3) 0.0293(8) Uani 1 1 d . . . . .
H6A H 0.605946 0.075668 0.986420 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.484851 0.071020 0.955821 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.555819 0.180077 1.024832 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.5573(3) 0.0045(3) 0.7615(3) 0.0242(7) Uani 1 1 d . . . . .
H7A H 0.517537 -0.051443 0.763824 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.628699 -0.007331 0.774208 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.530865 0.005134 0.696072 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.6636(3) 0.2207(3) 0.8856(3) 0.0275(8) Uani 1 1 d . . . . .
H8A H 0.669563 0.219489 0.823962 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.723700 0.196613 0.918370 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.658815 0.291907 0.928998 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.0622(2) 0.2172(3) 0.8076(2) 0.0171(6) Uani 1 1 d . . . . .
C10 C 0.0476(3) 0.2697(3) 0.8982(3) 0.0213(7) Uani 1 1 d . . . . .
H10 H 0.078576 0.339650 0.938240 0.026 Uiso 1 1 calc R . . . .
C11 C -0.0121(3) 0.2208(3) 0.9312(3) 0.0272(7) Uani 1 1 d . . . . .
H11 H -0.022227 0.257723 0.993153 0.033 Uiso 1 1 calc R . . . .
C12 C -0.0562(3) 0.1191(3) 0.8740(3) 0.0251(7) Uani 1 1 d . . . . .
H12 H -0.096865 0.085777 0.896412 0.030 Uiso 1 1 calc R . . . .
C13 C -0.0411(3) 0.0650(3) 0.7833(3) 0.0248(7) Uani 1 1 d . . . . .
H13 H -0.071272 -0.005305 0.743867 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0179(2) 0.1139(3) 0.7506(2) 0.0210(7) Uani 1 1 d . . . . .
H14 H 0.028310 0.076771 0.688804 0.025 Uiso 1 1 calc R . . . .
C15 C 0.0715(2) 0.2497(2) 0.6408(2) 0.0160(6) Uani 1 1 d . . . . .
C16 C -0.0312(2) 0.2611(3) 0.6145(3) 0.0210(7) Uani 1 1 d . . . . .
H16 H -0.063635 0.285221 0.663810 0.025 Uiso 1 1 calc R . . . .
C17 C -0.0869(3) 0.2375(3) 0.5169(3) 0.0251(7) Uani 1 1 d . . . . .
H17 H -0.156487 0.247502 0.500067 0.030 Uiso 1 1 calc R . . . .
C18 C -0.0406(3) 0.1993(3) 0.4436(3) 0.0278(8) Uani 1 1 d . . . . .
H18 H -0.078678 0.182357 0.376700 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0612(3) 0.1862(3) 0.4687(3) 0.0261(7) Uani 1 1 d . . . . .
H19 H 0.092738 0.159627 0.418852 0.031 Uiso 1 1 calc R . . . .
C20 C 0.1178(3) 0.2116(3) 0.5668(2) 0.0203(6) Uani 1 1 d . . . . .
H20 H 0.187765 0.203107 0.583639 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2894(2) 0.0148(2) 0.7729(2) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.3112(2) -0.0848(3) 0.7270(2) 0.0205(6) Uani 1 1 d . . . . .
H22 H 0.347101 -0.098553 0.680832 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2808(3) -0.1656(3) 0.7480(3) 0.0251(7) Uani 1 1 d . . . . .
H23 H 0.296169 -0.233898 0.716399 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2279(3) -0.1453(3) 0.8152(3) 0.0269(7) Uani 1 1 d . . . . .
H24 H 0.207267 -0.199790 0.829978 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2051(3) -0.0461(3) 0.8608(3) 0.0263(7) Uani 1 1 d . . . . .
H25 H 0.168447 -0.032836 0.906355 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2358(2) 0.0346(3) 0.8402(2) 0.0201(6) Uani 1 1 d . . . . .
H26 H 0.220235 0.102749 0.871861 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3197(2) 0.0616(2) 0.6190(2) 0.0156(6) Uani 1 1 d . . . . .
C28 C 0.3938(3) 0.0886(2) 0.5855(2) 0.0187(6) Uani 1 1 d . . . . .
H28 H 0.454213 0.133345 0.631273 0.022 Uiso 1 1 calc R . . . .
C29 C 0.3791(3) 0.0498(3) 0.4844(3) 0.0246(7) Uani 1 1 d . . . . .
H29 H 0.430280 0.066950 0.461559 0.030 Uiso 1 1 calc R . . . .
C30 C 0.2905(3) -0.0134(3) 0.4173(2) 0.0242(7) Uani 1 1 d . . . . .
H30 H 0.280474 -0.038647 0.348573 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2160(3) -0.0402(3) 0.4502(2) 0.0231(7) Uani 1 1 d . . . . .
H31 H 0.155380 -0.084253 0.404060 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2303(2) -0.0027(3) 0.5503(2) 0.0189(6) Uani 1 1 d . . . . .
H32 H 0.179013 -0.020686 0.572642 0.023 Uiso 1 1 calc R . . . .
C33 C 0.5331(3) 0.7281(3) 0.7810(3) 0.0253(7) Uani 1 1 d . . . . .
H33A H 0.492435 0.691601 0.711299 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.580761 0.784640 0.788935 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.488100 0.756902 0.820447 0.038 Uiso 1 1 calc GR . . . .
C34 C 0.6881(3) 0.7129(3) 0.9531(3) 0.0263(7) Uani 1 1 d . . . . .
H34A H 0.736197 0.764734 0.954253 0.039 Uiso 1 1 calc GR . . . .
H34B H 0.725691 0.666606 0.979722 0.039 Uiso 1 1 calc GR . . . .
H34C H 0.645521 0.748346 0.993377 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.6885(3) 0.5744(3) 0.7461(3) 0.0318(9) Uani 1 1 d . . . . .
H35A H 0.727079 0.526791 0.770128 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.735723 0.629016 0.750325 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.646120 0.535533 0.677299 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.3374(2) 0.4701(3) 0.6468(2) 0.0186(6) Uani 1 1 d . . . . .
C37 C 0.2358(3) 0.4567(3) 0.6419(3) 0.0233(7) Uani 1 1 d . . . . .
H37 H 0.218096 0.425964 0.680609 0.028 Uiso 1 1 calc R . . . .
C38 C 0.1605(3) 0.4877(3) 0.5814(3) 0.0305(8) Uani 1 1 d . . . . .
H38 H 0.091619 0.477227 0.578107 0.037 Uiso 1 1 calc R . . . .
C39 C 0.1856(3) 0.5338(3) 0.5259(3) 0.0306(8) Uani 1 1 d . . . . .
H39 H 0.134064 0.555390 0.484800 0.037 Uiso 1 1 calc R . . . .
C40 C 0.2865(3) 0.5486(3) 0.5302(3) 0.0277(8) Uani 1 1 d . . . . .
H40 H 0.303931 0.581063 0.492653 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3618(3) 0.5158(3) 0.5896(2) 0.0227(7) Uani 1 1 d . . . . .
H41 H 0.430392 0.524596 0.591296 0.027 Uiso 1 1 calc R . . . .
C42 C 0.5037(2) 0.3497(2) 0.6460(2) 0.0178(6) Uani 1 1 d . . . . .
C43 C 0.5989(3) 0.3270(3) 0.6890(2) 0.0213(7) Uani 1 1 d . . . . .
H43 H 0.625206 0.352014 0.758790 0.026 Uiso 1 1 calc R . . . .
C44 C 0.6558(3) 0.2686(3) 0.6319(3) 0.0275(7) Uani 1 1 d . . . . .
H44 H 0.720169 0.253652 0.662661 0.033 Uiso 1 1 calc R . . . .
C45 C 0.6188(3) 0.2318(3) 0.5298(3) 0.0265(7) Uani 1 1 d . . . . .
H45 H 0.657657 0.191786 0.490528 0.032 Uiso 1 1 calc R . . . .
C46 C 0.5253(3) 0.2538(3) 0.4859(3) 0.0270(8) Uani 1 1 d . . . . .
H46 H 0.500070 0.229393 0.416185 0.032 Uiso 1 1 calc R . . . .
C47 C 0.4673(3) 0.3116(3) 0.5432(2) 0.0233(7) Uani 1 1 d . . . . .
H47 H 0.402404 0.325207 0.511934 0.028 Uiso 1 1 calc R . . . .
C48 C 0.1841(3) 0.2561(4) 0.3376(4) 0.0403(10) Uani 1 1 d . . . . .
H48 H 0.210190 0.292677 0.407350 0.048 Uiso 1 1 calc R . . . .
C49 C 0.2388(3) 0.1858(3) 0.2873(3) 0.0368(9) Uani 1 1 d . . . . .
H49 H 0.302570 0.173977 0.322585 0.044 Uiso 1 1 calc R . . . .
C50 C 0.2013(3) 0.1326(3) 0.1856(3) 0.0339(9) Uani 1 1 d . . . . .
H50 H 0.239668 0.084892 0.151404 0.041 Uiso 1 1 calc R . . . .
C51 C 0.1079(3) 0.1489(4) 0.1336(4) 0.0409(10) Uani 1 1 d . . . . .
H51 H 0.081808 0.112523 0.063922 0.049 Uiso 1 1 calc R . . . .
C52 C 0.0531(4) 0.2190(4) 0.1849(4) 0.0482(12) Uani 1 1 d . . . . .
H52 H -0.011227 0.230098 0.149926 0.058 Uiso 1 1 calc R . . . .
C53 C 0.0910(4) 0.2730(4) 0.2861(4) 0.0467(12) Uani 1 1 d . . . . .
H53 H 0.053312 0.321524 0.320368 0.056 Uiso 1 1 calc R . . . .
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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -1 5 0.0288
2 8 -8 0.0402
6 0 -9 0.0504
1 1 8 0.0108
-7 0 -3 0.0255
9 0 -2 0.0469
3 -9 4 0.0184
-6 -7 5 0.0153
-2 3 -9 0.0241
-2 5 6 0.0322
7 2 2 0.0290
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 U1 P1 116.80(2) 2_667 . ?
P2 U1 P1 56.70(2) . . ?
P2 U1 P2 74.57(2) . 2_667 ?
P2 U1 P3 42.35(2) 2_667 2_667 ?
P2 U1 P3 42.87(2) . . ?
P2 U1 P3 59.73(2) 2_667 . ?
P2 U1 P3 59.38(2) . 2_667 ?
P3 U1 P1 116.07(2) 2_667 . ?
P3 U1 P1 57.27(2) . . ?
P3 U1 P3 77.31(2) . 2_667 ?
N1 U1 P1 94.42(6) . . ?
N1 U1 P2 93.98(6) . . ?
N1 U1 P2 129.07(6) . 2_667 ?
N1 U1 P3 135.74(6) . . ?
N1 U1 P3 88.75(6) . 2_667 ?
N1 U1 N2 126.83(8) . . ?
N2 U1 P1 96.99(6) . . ?
N2 U1 P2 134.74(6) . . ?
N2 U1 P2 90.13(6) . 2_667 ?
N2 U1 P3 92.52(6) . . ?
N2 U1 P3 129.95(6) . 2_667 ?
C1 U1 P1 99.30(8) . . ?
C1 U1 P2 147.55(8) . . ?
C1 U1 P2 137.68(7) . 2_667 ?
C1 U1 P3 145.16(8) . . ?
C1 U1 P3 137.19(8) . 2_667 ?
C1 U1 N1 64.07(10) . . ?
C1 U1 N2 62.87(10) . . ?
C2 P1 U1 91.11(9) . . ?
C2 P1 C36 108.80(14) . . ?
C2 P1 C42 105.26(14) . . ?
C36 P1 U1 122.23(11) . . ?
C36 P1 C42 102.27(15) . . ?
C42 P1 U1 124.40(11) . . ?
U1 P2 U1 105.43(2) . 2_667 ?
P3 P2 U1 70.56(3) . 2_667 ?
P3 P2 U1 69.57(3) . . ?
C2 P2 U1 93.63(10) . . ?
C2 P2 U1 110.31(10) . 2_667 ?
C2 P2 P3 54.93(9) . . ?
U1 P3 U1 102.70(2) . 2_667 ?
P2 P3 U1 67.56(3) . . ?
P2 P3 U1 67.09(3) . 2_667 ?
C2 P3 U1 107.50(10) . 2_667 ?
C2 P3 U1 92.28(10) . . ?
C2 P3 P2 54.80(9) . . ?
N1 P4 C1 101.43(14) . . ?
N1 P4 C21 114.50(14) . . ?
N1 P4 C27 112.30(14) . . ?
C1 P4 C21 114.05(15) . . ?
C1 P4 C27 112.03(14) . . ?
C27 P4 C21 102.94(14) . . ?
N2 P5 C1 102.21(14) . . ?
N2 P5 C9 113.48(14) . . ?
N2 P5 C15 115.34(14) . . ?
C1 P5 C9 112.02(15) . . ?
C1 P5 C15 111.91(15) . . ?
C15 P5 C9 102.27(14) . . ?
N1 Si1 C6 110.54(15) . . ?
N1 Si1 C7 113.30(14) . . ?
N1 Si1 C8 109.82(15) . . ?
C6 Si1 C7 107.61(18) . . ?
C8 Si1 C6 110.09(18) . . ?
C8 Si1 C7 105.32(17) . . ?
N2 Si2 C3 111.69(14) . . ?
N2 Si2 C4 110.63(14) . . ?
N2 Si2 C5 114.27(15) . . ?
C3 Si2 C4 109.05(16) . . ?
C3 Si2 C5 103.93(16) . . ?
C4 Si2 C5 106.90(15) . . ?
C33 Si3 C2 111.98(15) . . ?
C33 Si3 C34 106.37(17) . . ?
C34 Si3 C2 107.12(15) . . ?
C35 Si3 C2 111.72(16) . . ?
C35 Si3 C33 110.54(18) . . ?
C35 Si3 C34 108.86(19) . . ?
P4 N1 U1 94.53(11) . . ?
P4 N1 Si1 126.41(16) . . ?
Si1 N1 U1 136.50(13) . . ?
P5 N2 U1 93.18(11) . . ?
P5 N2 Si2 132.49(16) . . ?
Si2 N2 U1 134.11(13) . . ?
P4 C1 U1 99.93(13) . . ?
P5 C1 U1 101.72(14) . . ?
P5 C1 P4 158.14(19) . . ?
P1 C2 P2 100.84(15) . . ?
P1 C2 P3 102.94(15) . . ?
P1 C2 Si3 131.51(16) . . ?
P2 C2 P3 70.27(10) . . ?
Si3 C2 P2 117.01(16) . . ?
Si3 C2 P3 117.20(16) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P5 121.8(3) . . ?
C10 C9 C14 119.0(3) . . ?
C14 C9 P5 118.9(2) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P5 123.3(3) . . ?
C16 C15 C20 119.0(3) . . ?
C20 C15 P5 117.6(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P4 122.6(3) . . ?
C22 C21 C26 119.6(3) . . ?
C26 C21 P4 117.8(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P4 121.2(2) . . ?
C28 C27 C32 119.3(3) . . ?
C32 C27 P4 118.7(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P1 117.2(3) . . ?
C41 C36 P1 124.2(3) . . ?
C41 C36 C37 118.6(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C43 C42 P1 118.7(2) . . ?
C43 C42 C47 117.9(3) . . ?
C47 C42 P1 123.4(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 120.7(3) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C53 119.7(5) . . ?
C53 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(5) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.9(5) . . ?
C52 C53 H53 120.1 . . ?
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
U1 P1 3.0748(7) . ?
U1 P2 2.9565(7) . ?
U1 P2 2.9753(7) 2_667 ?
U1 P3 2.9974(8) . ?
U1 P3 3.0459(7) 2_667 ?
U1 N1 2.485(3) . ?
U1 N2 2.569(3) . ?
U1 C1 2.309(3) . ?
P1 C2 1.829(3) . ?
P1 C36 1.838(3) . ?
P1 C42 1.845(3) . ?
P2 P3 2.1762(11) . ?
P2 C2 1.889(3) . ?
P3 C2 1.892(3) . ?
P4 N1 1.622(3) . ?
P4 C1 1.668(3) . ?
P4 C21 1.837(3) . ?
P4 C27 1.822(3) . ?
P5 N2 1.615(3) . ?
P5 C1 1.666(3) . ?
P5 C9 1.829(3) . ?
P5 C15 1.828(3) . ?
Si1 N1 1.740(3) . ?
Si1 C6 1.866(4) . ?
Si1 C7 1.882(4) . ?
Si1 C8 1.865(4) . ?
Si2 N2 1.733(3) . ?
Si2 C3 1.874(3) . ?
Si2 C4 1.875(3) . ?
Si2 C5 1.880(3) . ?
Si3 C2 1.874(3) . ?
Si3 C33 1.866(4) . ?
Si3 C34 1.870(4) . ?
Si3 C35 1.866(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.384(5) . ?
C9 C14 1.394(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 C20 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C26 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(4) . ?
C27 C32 1.400(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.397(5) . ?
C36 C41 1.396(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(5) . ?
C42 C47 1.398(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.382(6) . ?
C48 C53 1.383(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(8) . ?
C53 H53 0.9500 . ?
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
U1 P1 C2 P2 36.36(11) . . . . ?
U1 P1 C2 P3 -35.66(12) . . . . ?
U1 P1 C2 Si3 178.3(2) . . . . ?
U1 P1 C36 C37 -12.6(3) . . . . ?
U1 P1 C36 C41 168.9(2) . . . . ?
U1 P1 C42 C43 -53.8(3) . . . . ?
U1 P1 C42 C47 123.3(3) . . . . ?
U1 P2 C2 P1 -146.08(9) 2_667 . . . ?
U1 P2 C2 P1 -38.15(12) . . . . ?
U1 P2 C2 P3 61.84(7) . . . . ?
U1 P2 C2 P3 -46.09(10) 2_667 . . . ?
U1 P2 C2 Si3 173.08(15) . . . . ?
U1 P2 C2 Si3 65.16(17) 2_667 . . . ?
U1 P3 C2 P1 140.83(10) 2_667 . . . ?
U1 P3 C2 P1 36.75(12) . . . . ?
U1 P3 C2 P2 43.78(9) 2_667 . . . ?
U1 P3 C2 P2 -60.29(7) . . . . ?
U1 P3 C2 Si3 -171.28(15) . . . . ?
U1 P3 C2 Si3 -67.20(17) 2_667 . . . ?
P1 C36 C37 C38 -178.3(3) . . . . ?
P1 C36 C41 C40 179.3(3) . . . . ?
P1 C42 C43 C44 177.3(3) . . . . ?
P1 C42 C47 C46 -177.9(3) . . . . ?
P2 P3 C2 P1 97.04(15) . . . . ?
P2 P3 C2 Si3 -110.98(19) . . . . ?
P3 P2 C2 P1 -99.99(14) . . . . ?
P3 P2 C2 Si3 111.24(19) . . . . ?
P4 C21 C22 C23 180.0(3) . . . . ?
P4 C21 C26 C25 179.8(3) . . . . ?
P4 C27 C28 C29 -171.5(3) . . . . ?
P4 C27 C32 C31 171.3(3) . . . . ?
P5 C9 C10 C11 -174.6(3) . . . . ?
P5 C9 C14 C13 174.6(3) . . . . ?
P5 C15 C16 C17 -177.7(3) . . . . ?
P5 C15 C20 C19 176.7(3) . . . . ?
N1 P4 C1 U1 1.95(15) . . . . ?
N1 P4 C1 P5 -170.2(5) . . . . ?
N1 P4 C21 C22 -89.2(3) . . . . ?
N1 P4 C21 C26 91.3(3) . . . . ?
N1 P4 C27 C28 -14.8(3) . . . . ?
N1 P4 C27 C32 174.9(2) . . . . ?
N2 P5 C1 U1 1.21(16) . . . . ?
N2 P5 C1 P4 173.3(5) . . . . ?
N2 P5 C9 C10 -7.9(3) . . . . ?
N2 P5 C9 C14 178.7(2) . . . . ?
N2 P5 C15 C16 -82.3(3) . . . . ?
N2 P5 C15 C20 101.5(3) . . . . ?
C1 P4 N1 U1 -1.79(14) . . . . ?
C1 P4 N1 Si1 162.49(19) . . . . ?
C1 P4 C21 C22 154.6(3) . . . . ?
C1 P4 C21 C26 -24.9(3) . . . . ?
C1 P4 C27 C28 98.6(3) . . . . ?
C1 P4 C27 C32 -71.7(3) . . . . ?
C1 P5 N2 U1 -1.06(14) . . . . ?
C1 P5 N2 Si2 -176.2(2) . . . . ?
C1 P5 C9 C10 107.2(3) . . . . ?
C1 P5 C9 C14 -66.2(3) . . . . ?
C1 P5 C15 C16 161.5(3) . . . . ?
C1 P5 C15 C20 -14.8(3) . . . . ?
C2 P1 C36 C37 -116.5(3) . . . . ?
C2 P1 C36 C41 65.1(3) . . . . ?
C2 P1 C42 C43 48.4(3) . . . . ?
C2 P1 C42 C47 -134.5(3) . . . . ?
C3 Si2 N2 U1 57.6(2) . . . . ?
C3 Si2 N2 P5 -129.1(2) . . . . ?
C4 Si2 N2 U1 -64.1(2) . . . . ?
C4 Si2 N2 P5 109.2(2) . . . . ?
C5 Si2 N2 U1 175.24(17) . . . . ?
C5 Si2 N2 P5 -11.5(3) . . . . ?
C6 Si1 N1 U1 72.7(2) . . . . ?
C6 Si1 N1 P4 -84.2(2) . . . . ?
C7 Si1 N1 U1 -166.42(19) . . . . ?
C7 Si1 N1 P4 36.7(2) . . . . ?
C8 Si1 N1 U1 -49.0(2) . . . . ?
C8 Si1 N1 P4 154.1(2) . . . . ?
C9 P5 N2 U1 119.74(12) . . . . ?
C9 P5 N2 Si2 -55.4(3) . . . . ?
C9 P5 C1 U1 -120.61(14) . . . . ?
C9 P5 C1 P4 51.5(6) . . . . ?
C9 P5 C15 C16 41.4(3) . . . . ?
C9 P5 C15 C20 -134.9(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 P5 N2 U1 -122.73(13) . . . . ?
C15 P5 N2 Si2 62.1(3) . . . . ?
C15 P5 C1 U1 125.20(13) . . . . ?
C15 P5 C1 P4 -62.7(6) . . . . ?
C15 P5 C9 C10 -132.8(3) . . . . ?
C15 P5 C9 C14 53.8(3) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C16 C15 C20 C19 0.3(5) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C21 P4 N1 U1 -125.10(13) . . . . ?
C21 P4 N1 Si1 39.2(2) . . . . ?
C21 P4 C1 U1 125.56(13) . . . . ?
C21 P4 C1 P5 -46.6(6) . . . . ?
C21 P4 C27 C28 -138.5(3) . . . . ?
C21 P4 C27 C32 51.2(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C27 P4 N1 U1 117.98(12) . . . . ?
C27 P4 N1 Si1 -77.7(2) . . . . ?
C27 P4 C1 U1 -118.01(14) . . . . ?
C27 P4 C1 P5 69.9(6) . . . . ?
C27 P4 C21 C22 33.0(3) . . . . ?
C27 P4 C21 C26 -146.5(2) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C27 C32 C31 0.8(5) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
C32 C27 C28 C29 -1.3(5) . . . . ?
C33 Si3 C2 P1 71.4(3) . . . . ?
C33 Si3 C2 P2 -151.49(17) . . . . ?
C33 Si3 C2 P3 -70.9(2) . . . . ?
C34 Si3 C2 P1 -172.4(2) . . . . ?
C34 Si3 C2 P2 -35.2(2) . . . . ?
C34 Si3 C2 P3 45.3(2) . . . . ?
C35 Si3 C2 P1 -53.3(3) . . . . ?
C35 Si3 C2 P2 83.9(2) . . . . ?
C35 Si3 C2 P3 164.45(19) . . . . ?
C36 P1 C2 P2 161.12(14) . . . . ?
C36 P1 C2 P3 89.10(16) . . . . ?
C36 P1 C2 Si3 -57.0(3) . . . . ?
C36 P1 C42 C43 162.0(3) . . . . ?
C36 P1 C42 C47 -20.9(3) . . . . ?
C36 C37 C38 C39 -0.9(6) . . . . ?
C37 C36 C41 C40 0.9(5) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
C39 C40 C41 C36 -1.4(5) . . . . ?
C41 C36 C37 C38 0.2(5) . . . . ?
C42 P1 C2 P2 -89.87(16) . . . . ?
C42 P1 C2 P3 -161.89(14) . . . . ?
C42 P1 C2 Si3 52.0(3) . . . . ?
C42 P1 C36 C37 132.5(3) . . . . ?
C42 P1 C36 C41 -45.9(3) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C43 C42 C47 C46 -0.8(5) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C45 C46 C47 C42 1.1(6) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C48 C49 C50 C51 -0.6(6) . . . . ?
C49 C48 C53 C52 0.4(7) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C50 C51 C52 C53 0.6(7) . . . . ?
C51 C52 C53 C48 -0.9(7) . . . . ?
C53 C48 C49 C50 0.3(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352700
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
-9.0000 -1.0000 5.0000 -0.6142 -0.8167 -0.0376
2.0000 8.0000 -8.0000 -0.0009 0.4492 0.8962
6.0000 -0.0000 -9.0000 -0.0590 1.0385 0.0366
1.0000 1.0000 8.0000 0.7696 -0.6506 -0.0251
-7.0000 0.0000 -3.0000 -0.9673 -0.0961 0.1463
9.0000 -0.0000 -2.0000 0.7942 0.6076 -0.1061
3.0000 -9.0000 4.0000 0.1701 0.1658 -1.0165
-6.0000 -7.0000 5.0000 -0.6002 -0.4367 -0.6929
-2.0000 3.0000 -9.0000 -0.7504 0.5291 0.4610
-2.0000 5.0000 6.0000 0.5015 -0.7879 0.4546
7.0000 2.0000 2.0000 0.9912 0.1012 0.0712
