#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707415.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_7707415
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         'C53 H83 N O P2 U'
_chemical_formula_sum            'C53 H83 N O P2 U'
_chemical_formula_weight         1050.17
_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             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5525(2)
_cell_length_b                   16.8123(2)
_cell_length_c                   21.0005(2)
_cell_measurement_reflns_used    14404
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9340
_cell_measurement_theta_min      4.0840
_cell_volume                     5258.51(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -15.00   1.00    1.00    --  -41.49 -57.00  30.00  100
  2  ω    -28.00  -2.00   1.00    1.00    --  -41.49 125.00-120.00   26
  3  ω    -54.00  25.00   1.00    1.00    --  -41.49  37.00-180.00   79
  4  ω     73.00 118.00   1.00    1.00    --  104.69-125.00-150.00   45
  5  ω     40.00 108.00   1.00    1.00    --  104.69 -45.00 -90.00   68
  6  ω    130.00 177.00   1.00    1.00    --  104.69  30.00  90.00   47
  7  ω    102.00 158.00   1.00    1.00    --  104.69 125.00-150.00   56
  8  ω     78.00 167.00   1.00    1.00    --  104.69  30.00  60.00   89
  9  ω     55.00 130.00   1.00    1.00    --  104.69 -45.00  90.00   75
 10  ω     34.00  92.00   1.00    1.00    --  104.69 -30.00  60.00   58
;
_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      0.0998113000
_diffrn_orient_matrix_UB_12      0.0228281000
_diffrn_orient_matrix_UB_13      0.0151071000
_diffrn_orient_matrix_UB_21      0.0155576000
_diffrn_orient_matrix_UB_22      -0.0241080000
_diffrn_orient_matrix_UB_23      0.0732054000
_diffrn_orient_matrix_UB_31      0.0221274000
_diffrn_orient_matrix_UB_32      -0.0854408000
_diffrn_orient_matrix_UB_33      -0.0166797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.076
_diffrn_reflns_theta_min         3.965
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.720
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10088
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0303
_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)+(0.0465P)²+2.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9584
_reflns_number_total             10088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound19
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_original_cell_volume        5258.50(11)
_cod_database_code               7707415
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1P1O1U1
_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   0.252
_shelx_estimated_absorpt_t_min   0.252
_reflns_odcompleteness_completeness 99.80
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C38) = Uanis(C38A) = Uanis(C39) = Uanis(C42)
4. Others
 Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C34(H34), C37(H37), C37(H37A), C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C30(H30), C32(H32),
 C45(H45), C46(H46), C47(H47)
5.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), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C38A(H38D,H38E,H38F), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C)
;
_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 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.679
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 0.2288(2) 0.5325(2) 0.56431(15) 0.0092(6) Uani 1 1 d . . . . .
C2 C 0.2291(2) 0.47517(19) 0.51457(15) 0.0087(6) Uani 1 1 d . . . . .
H2 H 0.2752 0.4684 0.4951 0.010 Uiso 1 1 calc R . . . .
C3 C 0.1492(2) 0.4302(2) 0.49900(15) 0.0092(6) Uani 1 1 d . . . . .
C4 C 0.1012(2) 0.4550(2) 0.54331(15) 0.0094(6) Uani 1 1 d . . . . .
H4 H 0.0469 0.4341 0.5458 0.011 Uiso 1 1 calc R . . . .
C5 C 0.1500(2) 0.51726(19) 0.58333(15) 0.0089(6) Uani 1 1 d . . . . .
H5 H 0.1330 0.5438 0.6167 0.011 Uiso 1 1 calc R . . . .
C6 C 0.2850(2) 0.6078(2) 0.57653(17) 0.0107(7) Uani 1 1 d . . . . .
C7 C 0.2372(2) 0.6660(2) 0.52044(17) 0.0166(7) Uani 1 1 d . . . . .
H7A H 0.2336 0.6425 0.4781 0.025 Uiso 1 1 calc GR . . . .
H7B H 0.2705 0.7148 0.5252 0.025 Uiso 1 1 calc GR . . . .
H7C H 0.1777 0.6767 0.5232 0.025 Uiso 1 1 calc GR . . . .
C8 C 0.2904(2) 0.6470(2) 0.64317(17) 0.0141(7) Uani 1 1 d . . . . .
H8A H 0.2309 0.6579 0.6456 0.021 Uiso 1 1 calc GR . . . .
H8B H 0.3235 0.6958 0.6471 0.021 Uiso 1 1 calc GR . . . .
H8C H 0.3202 0.6118 0.6787 0.021 Uiso 1 1 calc GR . . . .
C9 C 0.3804(2) 0.5927(2) 0.57219(17) 0.0127(6) Uani 1 1 d . . . . .
H9A H 0.4112 0.5576 0.6074 0.019 Uiso 1 1 calc GR . . . .
H9B H 0.4122 0.6422 0.5763 0.019 Uiso 1 1 calc GR . . . .
H9C H 0.3774 0.5688 0.5301 0.019 Uiso 1 1 calc GR . . . .
C10 C 0.1138(2) 0.38048(19) 0.43625(17) 0.0121(7) Uani 1 1 d . . . . .
C11 C 0.0701(2) 0.4391(2) 0.37958(16) 0.0149(7) Uani 1 1 d . . . . .
H11A H 0.0220 0.4670 0.3901 0.022 Uiso 1 1 calc GR . . . .
H11B H 0.0467 0.4102 0.3388 0.022 Uiso 1 1 calc GR . . . .
H11C H 0.1142 0.4766 0.3746 0.022 Uiso 1 1 calc GR . . . .
C12 C 0.1890(2) 0.3365(2) 0.41737(16) 0.0162(7) Uani 1 1 d . . . . .
H12A H 0.2314 0.3743 0.4100 0.024 Uiso 1 1 calc GR . . . .
H12B H 0.1640 0.3064 0.3775 0.024 Uiso 1 1 calc GR . . . .
H12C H 0.2188 0.3012 0.4528 0.024 Uiso 1 1 calc GR . . . .
C13 C 0.0421(2) 0.3215(2) 0.44320(17) 0.0192(8) Uani 1 1 d . . . . .
H13A H 0.0684 0.2844 0.4781 0.029 Uiso 1 1 calc GR . . . .
H13B H 0.0186 0.2934 0.4021 0.029 Uiso 1 1 calc GR . . . .
H13C H -0.0055 0.3499 0.4538 0.029 Uiso 1 1 calc GR . . . .
C14 C 0.1202(2) 0.3055(2) 0.68675(16) 0.0119(7) Uani 1 1 d . . . . .
C15 C 0.1151(2) 0.3858(2) 0.70549(18) 0.0129(7) Uani 1 1 d . . . . .
H15 H 0.0656 0.4188 0.6891 0.015 Uiso 1 1 calc R . . . .
C16 C 0.1964(2) 0.4087(2) 0.75287(16) 0.0119(6) Uani 1 1 d . . . . .
C17 C 0.2550(2) 0.3421(2) 0.76030(15) 0.0130(7) Uani 1 1 d . . . . .
H17 H 0.3141 0.3402 0.7872 0.016 Uiso 1 1 calc R . . . .
C18 C 0.2089(2) 0.2797(2) 0.72021(15) 0.0109(6) Uani 1 1 d . . . . .
H18 H 0.2324 0.2297 0.7162 0.013 Uiso 1 1 calc R . . . .
C19 C 0.0402(2) 0.2520(2) 0.65611(17) 0.0161(7) Uani 1 1 d . . . . .
C20 C 0.0601(3) 0.1889(3) 0.6110(2) 0.0281(9) Uani 1 1 d . . . . .
H20A H 0.0754 0.2139 0.5747 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.0080 0.1560 0.5941 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.1095 0.1567 0.6357 0.042 Uiso 1 1 calc GR . . . .
C21 C -0.0424(3) 0.2996(3) 0.6171(2) 0.0301(10) Uani 1 1 d . . . . .
H21A H -0.0572 0.3383 0.6459 0.045 Uiso 1 1 calc GR . . . .
H21B H -0.0923 0.2642 0.6006 0.045 Uiso 1 1 calc GR . . . .
H21C H -0.0294 0.3262 0.5804 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.0169(3) 0.2098(3) 0.71423(19) 0.0266(9) Uani 1 1 d . . . . .
H22A H 0.0670 0.1781 0.7383 0.040 Uiso 1 1 calc GR . . . .
H22B H -0.0345 0.1763 0.6971 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.0038 0.2489 0.7435 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.2062(2) 0.4800(2) 0.79955(16) 0.0142(7) Uani 1 1 d . . . . .
C24 C 0.1288(3) 0.4769(3) 0.83083(18) 0.0230(8) Uani 1 1 d . . . . .
H24A H 0.0728 0.4824 0.7967 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.1351 0.5194 0.8623 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.1299 0.4268 0.8531 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.2948(3) 0.4753(3) 0.85507(18) 0.0249(9) Uani 1 1 d . . . . .
H25A H 0.2967 0.4267 0.8794 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.2992 0.5197 0.8846 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.3440 0.4766 0.8361 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.2026(3) 0.5591(2) 0.76315(19) 0.0282(9) Uani 1 1 d . . . . .
H26A H 0.2522 0.5623 0.7446 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.2062 0.6021 0.7939 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.1473 0.5627 0.7281 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.3908(2) 0.4293(2) 0.68779(14) 0.0076(6) Uani 1 1 d . . . . .
C28 C 0.5761(2) 0.44649(19) 0.77685(16) 0.0093(6) Uani 1 1 d . . . . .
C29 C 0.6040(2) 0.4126(2) 0.84119(16) 0.0105(6) Uani 1 1 d . . . . .
C30 C 0.6942(3) 0.3898(2) 0.86805(18) 0.0151(8) Uani 1 1 d . . . . .
H30 H 0.7120 0.3672 0.9102 0.018 Uiso 1 1 calc R . . . .
C31 C 0.7573(2) 0.3999(2) 0.8340(2) 0.0171(7) Uani 1 1 d . . . . .
C32 C 0.7288(2) 0.4335(2) 0.77057(17) 0.0152(7) Uani 1 1 d . . . . .
H32 H 0.7704 0.4405 0.7469 0.018 Uiso 1 1 calc R . . . .
C33 C 0.6402(2) 0.45673(19) 0.74160(16) 0.0104(6) Uani 1 1 d . . . . .
C34 C 0.5393(2) 0.4025(2) 0.88310(16) 0.0115(6) Uani 1 1 d . . . . .
H34 H 0.4791 0.3962 0.8522 0.014 Uiso 1 1 calc R . . . .
C35 C 0.5379(2) 0.4776(2) 0.92397(17) 0.0175(7) Uani 1 1 d . . . . .
H35A H 0.5958 0.4851 0.9555 0.026 Uiso 1 1 calc GR . . . .
H35B H 0.4934 0.4720 0.9472 0.026 Uiso 1 1 calc GR . . . .
H35C H 0.5238 0.5228 0.8949 0.026 Uiso 1 1 calc GR . . . .
C36 C 0.5572(3) 0.3300(2) 0.92809(18) 0.0210(8) Uani 1 1 d . . . . .
H36A H 0.5645 0.2841 0.9030 0.032 Uiso 1 1 calc GR . . . .
H36B H 0.5076 0.3218 0.9459 0.032 Uiso 1 1 calc GR . . . .
H36C H 0.6110 0.3383 0.9639 0.032 Uiso 1 1 calc GR . . . .
C37 C 0.8546(3) 0.3745(3) 0.8654(2) 0.0273(9) Uani 1 1 d D U . . .
H37 H 0.8586 0.3356 0.9009 0.033 Uiso 0.537(12) 1 calc R . P A 1
H37A H 0.8489 0.3269 0.8908 0.033 Uiso 0.463(12) 1 calc R . P A 2
C38 C 0.9119(5) 0.4493(5) 0.8933(5) 0.0314(6) Uani 0.537(12) 1 d D U P A 1
H38A H 0.9127 0.4842 0.8573 0.047 Uiso 0.537(12) 1 calc GR . P A 1
H38B H 0.9722 0.4334 0.9163 0.047 Uiso 0.537(12) 1 calc GR . P A 1
H38C H 0.8863 0.4766 0.9237 0.047 Uiso 0.537(12) 1 calc GR . P A 1
C38A C 0.9012(6) 0.4335(7) 0.9191(6) 0.0314(6) Uani 0.463(12) 1 d D . P A 2
H38D H 0.9085 0.4833 0.8989 0.047 Uiso 0.463(12) 1 calc GR . P A 2
H38E H 0.9590 0.4131 0.9433 0.047 Uiso 0.463(12) 1 calc GR . P A 2
H38F H 0.8655 0.4414 0.9490 0.047 Uiso 0.463(12) 1 calc GR . P A 2
C39 C 0.9009(3) 0.3443(3) 0.8172(2) 0.0314(6) Uani 1 1 d . U . . .
H39A H 0.8668 0.3013 0.7920 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.9598 0.3256 0.8409 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.9060 0.3864 0.7876 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.6150(2) 0.4967(2) 0.67372(16) 0.0121(7) Uani 1 1 d . . . . .
H40 H 0.5519 0.4842 0.6516 0.015 Uiso 1 1 calc R . . . .
C41 C 0.6228(3) 0.5869(2) 0.68200(18) 0.0209(8) Uani 1 1 d . . . . .
H41A H 0.5846 0.6048 0.7078 0.031 Uiso 1 1 calc GR . . . .
H41B H 0.6047 0.6118 0.6390 0.031 Uiso 1 1 calc GR . . . .
H41C H 0.6839 0.6009 0.7044 0.031 Uiso 1 1 calc GR . . . .
C42 C 0.6699(3) 0.4685(3) 0.6284(2) 0.0314(6) Uani 1 1 d . . . . .
H42A H 0.7301 0.4885 0.6446 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.6431 0.4878 0.5841 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.6711 0.4114 0.6279 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.4681(2) 0.3207(2) 0.64330(16) 0.0104(6) Uani 1 1 d . . . . .
C44 C 0.5080(2) 0.2639(2) 0.69124(16) 0.0118(7) Uani 1 1 d . . . . .
C45 C 0.5771(2) 0.2168(2) 0.68203(18) 0.0170(7) Uani 1 1 d . . . . .
H45 H 0.6033 0.1783 0.7135 0.020 Uiso 1 1 calc R . . . .
C46 C 0.6074(2) 0.2267(2) 0.62615(18) 0.0196(8) Uani 1 1 d . . . . .
H46 H 0.6541 0.1956 0.6206 0.023 Uiso 1 1 calc R . . . .
C47 C 0.5674(2) 0.2830(2) 0.57927(16) 0.0141(7) Uani 1 1 d . . . . .
H47 H 0.5881 0.2898 0.5422 0.017 Uiso 1 1 calc R . . . .
C48 C 0.4969(2) 0.3300(2) 0.58606(16) 0.0113(6) Uani 1 1 d . . . . .
C49 C 0.4763(2) 0.2535(2) 0.75188(16) 0.0144(7) Uani 1 1 d . . . . .
H49A H 0.4858 0.3020 0.7771 0.022 Uiso 1 1 calc GR . . . .
H49B H 0.5094 0.2112 0.7787 0.022 Uiso 1 1 calc GR . . . .
H49C H 0.4135 0.2407 0.7385 0.022 Uiso 1 1 calc GR . . . .
C50 C 0.4508(2) 0.3877(2) 0.53206(18) 0.0147(7) Uani 1 1 d . . . . .
H50A H 0.3883 0.3742 0.5155 0.022 Uiso 1 1 calc GR . . . .
H50B H 0.4780 0.3850 0.4965 0.022 Uiso 1 1 calc GR . . . .
H50C H 0.4566 0.4407 0.5498 0.022 Uiso 1 1 calc GR . . . .
C51 C 0.3629(2) 0.1774(2) 0.52176(18) 0.0186(7) Uani 1 1 d . . . . .
H51A H 0.3724 0.1243 0.5083 0.028 Uiso 1 1 calc GR . . . .
H51B H 0.4169 0.1965 0.5529 0.028 Uiso 1 1 calc GR . . . .
H51C H 0.3470 0.2115 0.4835 0.028 Uiso 1 1 calc GR . . . .
C52 C 0.1836(3) 0.1251(2) 0.5025(2) 0.0211(8) Uani 1 1 d . . . . .
H52A H 0.1620 0.1562 0.4627 0.032 Uiso 1 1 calc GR . . . .
H52B H 0.1359 0.1169 0.5223 0.032 Uiso 1 1 calc GR . . . .
H52C H 0.2046 0.0746 0.4916 0.032 Uiso 1 1 calc GR . . . .
C53 C 0.3113(3) 0.1158(2) 0.63219(19) 0.0166(8) Uani 1 1 d . . . . .
H53A H 0.3171 0.0618 0.6191 0.025 Uiso 1 1 calc GR . . . .
H53B H 0.2683 0.1182 0.6570 0.025 Uiso 1 1 calc GR . . . .
H53C H 0.3684 0.1345 0.6593 0.025 Uiso 1 1 calc GR . . . .
N1 N 0.39284(18) 0.36512(17) 0.64936(13) 0.0091(5) Uani 1 1 d . . . . .
O1 O 0.24640(15) 0.25937(14) 0.57555(11) 0.0124(5) Uani 1 1 d . . . . .
P1 P 0.45891(5) 0.48764(5) 0.74800(4) 0.00932(16) Uani 1 1 d . . . . .
P2 P 0.27428(6) 0.17676(5) 0.55999(4) 0.01097(17) Uani 1 1 d . . . . .
U1 U 0.24428(2) 0.38267(2) 0.63061(2) 0.00588(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'
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'
P P 0.2955 0.4335 '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 124.5(3) . . ?
C2 C1 U1 75.10(18) . . ?
C5 C1 C2 105.7(3) . . ?
C5 C1 C6 127.3(3) . . ?
C5 C1 U1 70.22(18) . . ?
C6 C1 U1 133.6(2) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 U1 76.00(17) . . ?
C3 C2 C1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
C3 C2 U1 75.85(18) . . ?
U1 C2 H2 115.2 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C10 124.7(3) . . ?
C2 C3 U1 75.46(17) . . ?
C4 C3 C10 127.2(3) . . ?
C4 C3 U1 70.67(17) . . ?
C10 C3 U1 130.1(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 U1 80.06(18) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 U1 74.75(17) . . ?
U1 C4 H4 111.8 . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 H5 125.5 . . ?
C1 C5 U1 80.46(18) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 U1 75.10(18) . . ?
U1 C5 H5 111.3 . . ?
C1 C6 C7 105.7(3) . . ?
C1 C6 C8 113.0(3) . . ?
C1 C6 C9 111.8(3) . . ?
C8 C6 C7 108.3(3) . . ?
C8 C6 C9 109.1(3) . . ?
C9 C6 C7 108.7(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 112.1(3) . . ?
C3 C10 C13 111.4(3) . . ?
C12 C10 C11 108.0(3) . . ?
C12 C10 C13 110.1(3) . . ?
C13 C10 C11 108.4(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 106.1(3) . . ?
C15 C14 C19 125.3(3) . . ?
C15 C14 U1 77.26(19) . . ?
C18 C14 C19 125.9(3) . . ?
C18 C14 U1 70.57(17) . . ?
C19 C14 U1 131.6(2) . . ?
C14 C15 H15 124.9 . . ?
C14 C15 C16 110.2(3) . . ?
C14 C15 U1 74.19(19) . . ?
C16 C15 H15 124.9 . . ?
C16 C15 U1 76.6(2) . . ?
U1 C15 H15 116.2 . . ?
C15 C16 C17 106.0(3) . . ?
C15 C16 C23 124.6(3) . . ?
C15 C16 U1 75.08(19) . . ?
C17 C16 C23 127.2(3) . . ?
C17 C16 U1 70.08(18) . . ?
C23 C16 U1 133.0(2) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 U1 80.96(18) . . ?
C18 C17 C16 108.7(3) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 U1 73.66(17) . . ?
U1 C17 H17 112.1 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 U1 79.94(18) . . ?
C17 C18 C14 108.9(3) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 U1 76.70(18) . . ?
U1 C18 H18 110.4 . . ?
C14 C19 C21 111.9(3) . . ?
C14 C19 C22 106.7(3) . . ?
C20 C19 C14 113.0(3) . . ?
C20 C19 C21 108.8(3) . . ?
C20 C19 C22 108.1(3) . . ?
C21 C19 C22 108.1(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 107.6(3) . . ?
C16 C23 C25 110.5(3) . . ?
C25 C23 C24 108.6(3) . . ?
C26 C23 C16 112.3(3) . . ?
C26 C23 C24 109.0(3) . . ?
C26 C23 C25 108.8(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 . . ?
N1 C27 P1 141.7(2) . . ?
N1 C27 U1 67.66(17) . . ?
P1 C27 U1 149.57(17) . . ?
C29 C28 P1 117.3(2) . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 P1 123.5(2) . . ?
C28 C29 C34 121.6(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C34 119.1(3) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.8(3) . . ?
C30 C31 C37 120.4(4) . . ?
C32 C31 C37 121.8(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C40 120.9(3) . . ?
C32 C33 C28 119.7(3) . . ?
C32 C33 C40 119.3(3) . . ?
C29 C34 H34 107.1 . . ?
C29 C34 C35 110.5(3) . . ?
C35 C34 H34 107.1 . . ?
C36 C34 C29 114.6(3) . . ?
C36 C34 H34 107.1 . . ?
C36 C34 C35 110.1(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37 110.6 . . ?
C31 C37 H37A 103.2 . . ?
C31 C37 C38 109.1(4) . . ?
C38 C37 H37 110.6 . . ?
C38A C37 C31 109.9(5) . . ?
C38A C37 H37A 103.2 . . ?
C39 C37 C31 114.5(4) . . ?
C39 C37 H37 110.6 . . ?
C39 C37 H37A 103.2 . . ?
C39 C37 C38 101.3(5) . . ?
C39 C37 C38A 120.4(6) . . ?
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 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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 . . ?
C33 C40 H40 107.6 . . ?
C33 C40 C41 110.0(3) . . ?
C33 C40 C42 114.0(3) . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
C42 C40 C41 109.8(3) . . ?
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 . . ?
C44 C43 C48 120.5(3) . . ?
C44 C43 N1 120.0(3) . . ?
C48 C43 N1 119.3(3) . . ?
C43 C44 C49 120.3(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C49 120.4(3) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C50 121.0(3) . . ?
C47 C48 C43 118.6(3) . . ?
C47 C48 C50 120.4(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P2 C52 H52A 109.5 . . ?
P2 C52 H52B 109.5 . . ?
P2 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
P2 C53 H53A 109.5 . . ?
P2 C53 H53B 109.5 . . ?
P2 C53 H53C 109.5 . . ?
C27 N1 C43 129.2(3) . . ?
C27 N1 U1 78.52(18) . . ?
C43 N1 U1 151.9(2) . . ?
P2 O1 U1 161.20(14) . . ?
C27 P1 C28 111.38(15) . . ?
C51 P2 C52 104.99(19) . . ?
C53 P2 C51 106.51(18) . . ?
C53 P2 C52 107.04(19) . . ?
O1 P2 C51 113.41(16) . . ?
O1 P2 C52 111.71(16) . . ?
O1 P2 C53 112.65(15) . . ?
C1 U1 C15 105.99(9) . . ?
C2 U1 C1 28.91(9) . . ?
C2 U1 C3 28.69(9) . . ?
C2 U1 C14 134.84(9) . . ?
C2 U1 C15 123.91(9) . . ?
C3 U1 C1 48.08(9) . . ?
C3 U1 C15 105.99(10) . . ?
C4 U1 C1 48.76(9) . . ?
C4 U1 C2 47.89(9) . . ?
C4 U1 C3 29.27(9) . . ?
C4 U1 C14 87.85(9) . . ?
C4 U1 C15 78.29(10) . . ?
C4 U1 C17 125.31(9) . . ?
C5 U1 C1 29.32(9) . . ?
C5 U1 C2 47.92(9) . . ?
C5 U1 C3 48.60(9) . . ?
C5 U1 C4 30.14(9) . . ?
C5 U1 C14 99.87(10) . . ?
C5 U1 C15 78.31(10) . . ?
C5 U1 C17 115.94(10) . . ?
C5 U1 C18 125.75(10) . . ?
C14 U1 C1 129.18(9) . . ?
C14 U1 C3 107.77(9) . . ?
C14 U1 C15 28.55(10) . . ?
C17 U1 C1 132.12(10) . . ?
C17 U1 C2 161.02(10) . . ?
C17 U1 C3 153.15(9) . . ?
C17 U1 C14 48.38(9) . . ?
C17 U1 C15 47.32(10) . . ?
C18 U1 C1 153.02(10) . . ?
C18 U1 C2 162.79(9) . . ?
C18 U1 C3 134.11(9) . . ?
C18 U1 C4 117.32(9) . . ?
C18 U1 C14 29.48(9) . . ?
C18 U1 C15 47.55(9) . . ?
C18 U1 C17 29.65(10) . . ?
C27 U1 C1 83.66(10) . . ?
C27 U1 C2 94.79(10) . . ?
C27 U1 C3 123.43(10) . . ?
C27 U1 C4 131.97(10) . . ?
C27 U1 C5 104.29(10) . . ?
C27 U1 C14 127.26(10) . . ?
C27 U1 C15 115.75(10) . . ?
C27 U1 C17 78.88(10) . . ?
C27 U1 C18 102.43(10) . . ?
N1 U1 C1 98.02(10) . . ?
N1 U1 C2 92.85(9) . . ?
N1 U1 C3 115.28(9) . . ?
N1 U1 C4 140.75(10) . . ?
N1 U1 C5 126.24(10) . . ?
N1 U1 C14 130.73(10) . . ?
N1 U1 C15 138.43(10) . . ?
N1 U1 C17 91.57(10) . . ?
N1 U1 C18 101.38(10) . . ?
N1 U1 C27 33.83(10) . . ?
N1 U1 O1 79.24(9) . . ?
O1 U1 C1 122.89(9) . . ?
O1 U1 C2 93.98(9) . . ?
O1 U1 C3 81.29(9) . . ?
O1 U1 C4 100.65(9) . . ?
O1 U1 C5 128.92(8) . . ?
O1 U1 C14 84.85(9) . . ?
O1 U1 C15 112.95(9) . . ?
O1 U1 C17 104.97(9) . . ?
O1 U1 C18 79.40(9) . . ?
O1 U1 C27 112.75(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(4) . ?
C1 C5 1.417(4) . ?
C1 C6 1.519(5) . ?
C1 U1 2.854(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(4) . ?
C2 U1 2.843(3) . ?
C3 C4 1.414(4) . ?
C3 C10 1.523(4) . ?
C3 U1 2.848(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(4) . ?
C4 U1 2.728(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.723(3) . ?
C6 C7 1.546(5) . ?
C6 C8 1.526(5) . ?
C6 C9 1.533(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 1.544(5) . ?
C10 C12 1.529(5) . ?
C10 C13 1.530(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 1.414(5) . ?
C14 C18 1.423(4) . ?
C14 C19 1.521(5) . ?
C14 U1 2.847(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(5) . ?
C15 U1 2.886(4) . ?
C16 C17 1.425(5) . ?
C16 C23 1.528(5) . ?
C16 U1 2.905(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(5) . ?
C17 U1 2.766(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.727(3) . ?
C19 C20 1.512(6) . ?
C19 C21 1.536(5) . ?
C19 C22 1.541(5) . ?
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 1.530(5) . ?
C23 C25 1.529(5) . ?
C23 C26 1.527(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 N1 1.353(4) . ?
C27 P1 1.706(3) . ?
C27 U1 2.383(3) . ?
C28 C29 1.414(4) . ?
C28 C33 1.414(5) . ?
C28 P1 1.879(3) . ?
C29 C30 1.407(5) . ?
C29 C34 1.525(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(5) . ?
C31 C32 1.397(5) . ?
C31 C37 1.528(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 C40 1.522(4) . ?
C34 H34 0.9800 . ?
C34 C35 1.530(5) . ?
C34 C36 1.518(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 C38 1.555(9) . ?
C37 C38A 1.519(10) . ?
C37 C39 1.491(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.528(5) . ?
C40 C42 1.527(5) . ?
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 C44 1.396(5) . ?
C43 C48 1.408(5) . ?
C43 N1 1.425(4) . ?
C44 C45 1.393(5) . ?
C44 C49 1.502(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(5) . ?
C48 C50 1.508(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.783(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 P2 1.795(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 P2 1.783(4) . ?
N1 U1 2.249(3) . ?
O1 P2 1.518(2) . ?
O1 U1 2.379(2) . ?
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 -4.7(4) . . . . ?
C1 C2 C3 C10 162.0(3) . . . . ?
C1 C2 C3 U1 -69.0(2) . . . . ?
C2 C1 C5 C4 -3.2(3) . . . . ?
C2 C1 C5 U1 67.4(2) . . . . ?
C2 C1 C6 C7 76.7(4) . . . . ?
C2 C1 C6 C8 -165.0(3) . . . . ?
C2 C1 C6 C9 -41.4(4) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C2 C3 C4 U1 -67.5(2) . . . . ?
C2 C3 C10 C11 -78.0(4) . . . . ?
C2 C3 C10 C12 40.0(4) . . . . ?
C2 C3 C10 C13 163.9(3) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
C3 C4 C5 U1 -73.8(2) . . . . ?
C4 C3 C10 C11 86.0(4) . . . . ?
C4 C3 C10 C12 -156.0(3) . . . . ?
C4 C3 C10 C13 -32.1(5) . . . . ?
C5 C1 C2 C3 4.9(3) . . . . ?
C5 C1 C2 U1 -64.0(2) . . . . ?
C5 C1 C6 C7 -82.5(4) . . . . ?
C5 C1 C6 C8 35.8(4) . . . . ?
C5 C1 C6 C9 159.4(3) . . . . ?
C6 C1 C2 C3 -158.0(3) . . . . ?
C6 C1 C2 U1 133.1(3) . . . . ?
C6 C1 C5 C4 159.1(3) . . . . ?
C6 C1 C5 U1 -130.4(3) . . . . ?
C10 C3 C4 C5 -163.7(3) . . . . ?
C10 C3 C4 U1 126.1(3) . . . . ?
C14 C15 C16 C17 3.6(4) . . . . ?
C14 C15 C16 C23 -160.4(3) . . . . ?
C14 C15 C16 U1 67.3(2) . . . . ?
C15 C14 C18 C17 2.3(4) . . . . ?
C15 C14 C18 U1 -69.8(2) . . . . ?
C15 C14 C19 C20 150.8(3) . . . . ?
C15 C14 C19 C21 27.6(5) . . . . ?
C15 C14 C19 C22 -90.5(4) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C15 C16 C17 U1 67.1(2) . . . . ?
C15 C16 C23 C24 47.2(4) . . . . ?
C15 C16 C23 C25 165.6(3) . . . . ?
C15 C16 C23 C26 -72.7(4) . . . . ?
C16 C17 C18 C14 -0.1(4) . . . . ?
C16 C17 C18 U1 74.2(2) . . . . ?
C17 C16 C23 C24 -113.3(4) . . . . ?
C17 C16 C23 C25 5.0(5) . . . . ?
C17 C16 C23 C26 126.7(4) . . . . ?
C18 C14 C15 C16 -3.7(4) . . . . ?
C18 C14 C15 U1 65.2(2) . . . . ?
C18 C14 C19 C20 -50.2(5) . . . . ?
C18 C14 C19 C21 -173.4(3) . . . . ?
C18 C14 C19 C22 68.5(4) . . . . ?
C19 C14 C15 C16 158.8(3) . . . . ?
C19 C14 C15 U1 -132.4(3) . . . . ?
C19 C14 C18 C17 -160.0(3) . . . . ?
C19 C14 C18 U1 127.9(3) . . . . ?
C23 C16 C17 C18 161.4(3) . . . . ?
C23 C16 C17 U1 -129.4(3) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C28 C29 C34 C35 -87.8(4) . . . . ?
C28 C29 C34 C36 147.2(3) . . . . ?
C28 C33 C40 C41 85.1(4) . . . . ?
C28 C33 C40 C42 -151.1(3) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
C29 C28 C33 C40 -176.9(3) . . . . ?
C29 C28 P1 C27 -108.6(3) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C29 C30 C31 C37 179.7(4) . . . . ?
C30 C29 C34 C35 90.2(4) . . . . ?
C30 C29 C34 C36 -34.7(4) . . . . ?
C30 C31 C32 C33 0.2(6) . . . . ?
C30 C31 C37 C38 -100.9(6) . . . . ?
C30 C31 C37 C38A -74.4(7) . . . . ?
C30 C31 C37 C39 146.5(4) . . . . ?
C31 C32 C33 C28 0.0(5) . . . . ?
C31 C32 C33 C40 177.0(3) . . . . ?
C32 C31 C37 C38 79.3(6) . . . . ?
C32 C31 C37 C38A 105.8(7) . . . . ?
C32 C31 C37 C39 -33.4(6) . . . . ?
C32 C33 C40 C41 -91.8(4) . . . . ?
C32 C33 C40 C42 32.0(5) . . . . ?
C33 C28 C29 C30 -0.3(5) . . . . ?
C33 C28 C29 C34 177.8(3) . . . . ?
C33 C28 P1 C27 79.7(3) . . . . ?
C34 C29 C30 C31 -177.6(3) . . . . ?
C37 C31 C32 C33 -180.0(4) . . . . ?
C43 C44 C45 C46 1.0(5) . . . . ?
C44 C43 C48 C47 -1.7(5) . . . . ?
C44 C43 C48 C50 176.4(3) . . . . ?
C44 C43 N1 C27 79.8(4) . . . . ?
C44 C43 N1 U1 -89.4(5) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C43 1.8(5) . . . . ?
C46 C47 C48 C50 -176.3(3) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C48 C43 C44 C49 -179.3(3) . . . . ?
C48 C43 N1 C27 -105.3(4) . . . . ?
C48 C43 N1 U1 85.5(5) . . . . ?
C49 C44 C45 C46 -179.4(3) . . . . ?
N1 C27 P1 C28 -6.2(4) . . . . ?
N1 C43 C44 C45 175.2(3) . . . . ?
N1 C43 C44 C49 -4.4(5) . . . . ?
N1 C43 C48 C47 -176.6(3) . . . . ?
N1 C43 C48 C50 1.5(5) . . . . ?
P1 C27 N1 C43 -5.3(6) . . . . ?
P1 C27 N1 U1 169.5(4) . . . . ?
P1 C28 C29 C30 -172.4(3) . . . . ?
P1 C28 C29 C34 5.7(4) . . . . ?
P1 C28 C33 C32 171.6(3) . . . . ?
P1 C28 C33 C40 -5.3(4) . . . . ?
U1 C1 C2 C3 68.9(2) . . . . ?
U1 C1 C5 C4 -70.5(2) . . . . ?
U1 C1 C6 C7 179.6(2) . . . . ?
U1 C1 C6 C8 -62.1(4) . . . . ?
U1 C1 C6 C9 61.5(4) . . . . ?
U1 C2 C3 C4 64.3(2) . . . . ?
U1 C2 C3 C10 -129.0(3) . . . . ?
U1 C3 C4 C5 70.2(2) . . . . ?
U1 C3 C10 C11 -178.6(2) . . . . ?
U1 C3 C10 C12 -60.6(4) . . . . ?
U1 C3 C10 C13 63.3(4) . . . . ?
U1 C4 C5 C1 74.2(2) . . . . ?
U1 C14 C15 C16 -68.8(2) . . . . ?
U1 C14 C18 C17 72.1(2) . . . . ?
U1 C14 C19 C20 45.3(4) . . . . ?
U1 C14 C19 C21 -78.0(4) . . . . ?
U1 C14 C19 C22 163.9(3) . . . . ?
U1 C15 C16 C17 -63.7(2) . . . . ?
U1 C15 C16 C23 132.3(3) . . . . ?
U1 C16 C17 C18 -69.2(2) . . . . ?
U1 C16 C23 C24 149.7(3) . . . . ?
U1 C16 C23 C25 -92.0(3) . . . . ?
U1 C16 C23 C26 29.7(4) . . . . ?
U1 C17 C18 C14 -74.3(2) . . . . ?
U1 C27 N1 C43 -174.8(3) . . . . ?
U1 C27 P1 C28 154.4(3) . . . . ?
U1 O1 P2 C51 -81.9(5) . . . . ?
U1 O1 P2 C52 159.7(4) . . . . ?
U1 O1 P2 C53 39.1(5) . . . . ?
