#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707407.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_7707407
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         'C51 H79 N O P2 U'
_chemical_formula_sum            'C51 H79 N O P2 U'
_chemical_formula_weight         1022.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-02-06
_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                91.5550(10)
_cell_angle_beta                 101.178(2)
_cell_angle_gamma                105.644(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6669(3)
_cell_length_b                   15.2663(3)
_cell_length_c                   15.5146(2)
_cell_measurement_reflns_used    14940
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.1570
_cell_measurement_theta_min      4.8460
_cell_volume                     2601.23(10)
_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      100.01(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 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  22.00   1.00    1.00    --  -41.62  57.00 -30.00   43
  2  ω    -69.00  32.00   1.00    1.00    --  -41.62  57.00-180.00  101
  3  ω   -108.00 -22.00   1.00    1.00    --  -41.62 -57.00  30.00   86
  4  ω     48.00  93.00   1.00    1.00    --   41.62-125.00 -30.00   45
  5  ω    -11.00  57.00   1.00    1.00    --   41.62 -37.00-150.00   68
  6  ω    132.00 158.00   1.00    1.00    --  107.19  77.00-150.00   26
  7  ω     39.00 129.00   1.00    1.00    --  107.19 -61.00   0.00   90
  8  ω     32.00 125.00   1.00    1.00    --  107.19 -77.00 150.00   93
  9  ω     96.00 121.00   1.00    1.00    --  107.19-125.00-180.00   25
 10  ω     36.00  61.00   1.00    1.00    --  107.19-125.00-180.00   25
 11  ω     61.00 136.00   1.00    1.00    --  107.19 -61.00-120.00   75
 12  ω     84.00 109.00   1.00    1.00    --  107.19 -94.00-120.00   25
 13  ω     89.00 116.00   1.00    1.00    --  107.19  45.00  30.00   27
 14  ω     81.00 173.00   1.00    1.00    --  107.19  45.00 -30.00   92
 15  ω     62.00 101.00   1.00    1.00    --  107.19 -94.00   0.00   39
 16  ω     44.00  70.00   1.00    1.00    --  107.19-125.00 150.00   26
 17  ω     74.00 121.00   1.00    1.00    --  107.19-125.00 150.00   47
 18  ω     43.00 131.00   1.00    1.00    --  107.19 -45.00 150.00   88
 19  ω     48.00 174.00   1.00    1.00    --  107.19   0.00 120.00  126
;
_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      0.0616654000
_diffrn_orient_matrix_UB_12      -0.0523743000
_diffrn_orient_matrix_UB_13      -0.0542346000
_diffrn_orient_matrix_UB_21      -0.1201060000
_diffrn_orient_matrix_UB_22      -0.0347224000
_diffrn_orient_matrix_UB_23      -0.0688268000
_diffrn_orient_matrix_UB_31      0.0378674000
_diffrn_orient_matrix_UB_32      0.0843287000
_diffrn_orient_matrix_UB_33      -0.0513746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.380
_diffrn_reflns_theta_min         4.015
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62855
_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    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0209
_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)+(0.0235P)²+1.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9876
_reflns_number_total             10143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound12
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_database_code               7707407
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C1H1N1O1P1U1
_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 99.96
_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:
 C40(H40), C43(H43), C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C36(H36), C38(H38)
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), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_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 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.769
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
C1 C 0.7733(2) 0.21080(17) 0.67658(17) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.8417(2) 0.29899(18) 0.71657(17) 0.0142(5) Uani 1 1 d . . . . .
H2 H 0.8496 0.3529 0.6887 0.017 Uiso 1 1 calc R . . . .
C3 C 0.8960(2) 0.29254(18) 0.80534(17) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.8583(2) 0.19983(19) 0.82129(17) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.8803 0.1754 0.8742 0.020 Uiso 1 1 calc R . . . .
C5 C 0.7816(2) 0.15006(18) 0.74359(17) 0.0148(5) Uani 1 1 d . . . . .
H5 H 0.7429 0.0877 0.7374 0.018 Uiso 1 1 calc R . . . .
C6 C 0.7218(2) 0.18516(18) 0.57813(17) 0.0140(5) Uani 1 1 d . . . . .
C7 C 0.5966(3) 0.11478(19) 0.56017(17) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.6030 0.0604 0.5879 0.027 Uiso 1 1 calc GR . . . .
H7B H 0.5678 0.1004 0.4977 0.027 Uiso 1 1 calc GR . . . .
H7C H 0.5404 0.1395 0.5836 0.027 Uiso 1 1 calc GR . . . .
C8 C 0.7117(2) 0.26967(18) 0.53035(17) 0.0168(5) Uani 1 1 d . . . . .
H8A H 0.6601 0.2982 0.5551 0.025 Uiso 1 1 calc GR . . . .
H8B H 0.6775 0.2521 0.4689 0.025 Uiso 1 1 calc GR . . . .
H8C H 0.7911 0.3119 0.5370 0.025 Uiso 1 1 calc GR . . . .
C9 C 0.8109(3) 0.14334(19) 0.54170(18) 0.0187(5) Uani 1 1 d . . . . .
H9A H 0.8890 0.1877 0.5502 0.028 Uiso 1 1 calc GR . . . .
H9B H 0.7803 0.1255 0.4799 0.028 Uiso 1 1 calc GR . . . .
H9C H 0.8189 0.0908 0.5723 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.9919(2) 0.3669(2) 0.86805(18) 0.0185(6) Uani 1 1 d . . . . .
C11 C 1.0009(3) 0.4616(2) 0.83551(19) 0.0225(6) Uani 1 1 d . . . . .
H11A H 1.0218 0.4632 0.7786 0.034 Uiso 1 1 calc GR . . . .
H11B H 1.0626 0.5064 0.8763 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.9240 0.4745 0.8312 0.034 Uiso 1 1 calc GR . . . .
C12 C 1.1158(3) 0.3476(2) 0.8728(2) 0.0291(7) Uani 1 1 d . . . . .
H12A H 1.1133 0.2895 0.8959 0.044 Uiso 1 1 calc GR . . . .
H12B H 1.1784 0.3946 0.9107 0.044 Uiso 1 1 calc GR . . . .
H12C H 1.1330 0.3466 0.8148 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.9652(3) 0.3675(2) 0.96069(19) 0.0256(6) Uani 1 1 d . . . . .
H13A H 0.8877 0.3790 0.9583 0.038 Uiso 1 1 calc GR . . . .
H13B H 1.0275 0.4146 0.9986 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.9635 0.3094 0.9833 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.5192(2) 0.10412(17) 0.88336(17) 0.0153(5) Uani 1 1 d . . . . .
C15 C 0.4724(2) 0.17765(17) 0.90127(17) 0.0143(5) Uani 1 1 d . . . . .
H15 H 0.3940 0.1808 0.8781 0.017 Uiso 1 1 calc R . . . .
C16 C 0.5632(2) 0.24563(17) 0.95982(16) 0.0126(5) Uani 1 1 d . . . . .
C17 C 0.6695(2) 0.21543(18) 0.97578(17) 0.0165(5) Uani 1 1 d . . . . .
H17 H 0.7443 0.2472 1.0108 0.020 Uiso 1 1 calc R . . . .
C18 C 0.6428(2) 0.12911(18) 0.92952(17) 0.0165(5) Uani 1 1 d . . . . .
H18 H 0.6969 0.0943 0.9292 0.020 Uiso 1 1 calc R . . . .
C19 C 0.4491(3) 0.01339(18) 0.83131(18) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.5088(4) -0.0606(2) 0.8610(2) 0.0380(9) Uani 1 1 d . . . . .
H20A H 0.5918 -0.0428 0.8544 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.4657 -0.1166 0.8257 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.5065 -0.0691 0.9218 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.3194(3) -0.0137(2) 0.8469(3) 0.0430(10) Uani 1 1 d . . . . .
H21A H 0.3217 -0.0144 0.9090 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.2768 -0.0734 0.8183 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.2781 0.0296 0.8231 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.4439(3) 0.0201(2) 0.73265(19) 0.0250(6) Uani 1 1 d . . . . .
H22A H 0.4038 0.0653 0.7125 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.3994 -0.0380 0.7014 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.5250 0.0371 0.7220 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.5434(3) 0.32500(18) 1.01061(17) 0.0156(5) Uani 1 1 d . . . . .
C24 C 0.4447(3) 0.3608(2) 0.9547(2) 0.0234(6) Uani 1 1 d . . . . .
H24A H 0.4678 0.3785 0.9002 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.4358 0.4127 0.9864 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.3688 0.3137 0.9426 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.6609(3) 0.40286(19) 1.03879(19) 0.0225(6) Uani 1 1 d . . . . .
H25A H 0.7213 0.3809 1.0759 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.6451 0.4515 1.0707 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.6900 0.4250 0.9875 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.4999(3) 0.2903(2) 1.09369(19) 0.0248(6) Uani 1 1 d . . . . .
H26A H 0.4269 0.2406 1.0773 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.4835 0.3389 1.1254 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.5619 0.2696 1.1305 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.4063(2) 0.25770(16) 0.63411(16) 0.0115(5) Uani 1 1 d . . . . .
C28 C 0.2870(2) 0.19216(17) 0.63987(17) 0.0133(5) Uani 1 1 d . . . . .
C29 C 0.2275(3) 0.20832(19) 0.70557(19) 0.0206(6) Uani 1 1 d . . . . .
H29 H 0.2611 0.2606 0.7442 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1180(3) 0.1471(2) 0.7143(2) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.0773 0.1599 0.7569 0.032 Uiso 1 1 calc R . . . .
C31 C 0.0706(3) 0.0672(2) 0.6591(2) 0.0239(6) Uani 1 1 d . . . . .
H31 H -0.0011 0.0253 0.6656 0.029 Uiso 1 1 calc R . . . .
C32 C 0.1303(3) 0.04982(19) 0.59411(19) 0.0207(6) Uani 1 1 d . . . . .
H32 H 0.0989 -0.0040 0.5574 0.025 Uiso 1 1 calc R . . . .
C33 C 0.2366(2) 0.11255(18) 0.58374(17) 0.0167(5) Uani 1 1 d . . . . .
H33 H 0.2747 0.1013 0.5389 0.020 Uiso 1 1 calc R . . . .
C34 C 0.2733(2) 0.30077(17) 0.47521(16) 0.0124(5) Uani 1 1 d . . . . .
C35 C 0.2521(2) 0.24228(17) 0.39822(16) 0.0132(5) Uani 1 1 d . . . . .
C36 C 0.1417(2) 0.22492(18) 0.33843(17) 0.0161(5) Uani 1 1 d . . . . .
H36 H 0.1284 0.1862 0.2880 0.019 Uiso 1 1 calc R . . . .
C37 C 0.0500(2) 0.26343(18) 0.35115(17) 0.0165(5) Uani 1 1 d . . . . .
C38 C 0.0724(2) 0.32180(18) 0.42684(17) 0.0156(5) Uani 1 1 d . . . . .
H38 H 0.0126 0.3486 0.4364 0.019 Uiso 1 1 calc R . . . .
C39 C 0.1823(2) 0.34131(17) 0.48910(17) 0.0135(5) Uani 1 1 d . . . . .
C40 C 0.3492(3) 0.19938(18) 0.37950(17) 0.0161(5) Uani 1 1 d . . . . .
H40 H 0.3974 0.1922 0.4366 0.019 Uiso 1 1 calc R . . . .
C41 C 0.4363(3) 0.2628(2) 0.3306(2) 0.0232(6) Uani 1 1 d . . . . .
H41A H 0.3917 0.2729 0.2747 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.4981 0.2351 0.3212 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.4737 0.3201 0.3652 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.2982(3) 0.1045(2) 0.3296(2) 0.0285(7) Uani 1 1 d . . . . .
H42A H 0.2414 0.0662 0.3595 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.3637 0.0782 0.3274 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.2577 0.1097 0.2707 0.043 Uiso 1 1 calc GR . . . .
C43 C -0.0708(3) 0.2388(2) 0.28348(18) 0.0223(6) Uani 1 1 d . . . . .
H43 H -0.0999 0.1719 0.2778 0.027 Uiso 1 1 calc R . . . .
C44 C -0.0524(3) 0.2660(3) 0.1933(2) 0.0456(10) Uani 1 1 d . . . . .
H44A H -0.0302 0.3314 0.1937 0.068 Uiso 1 1 calc GR . . . .
H44B H -0.1265 0.2403 0.1506 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.0113 0.2438 0.1782 0.068 Uiso 1 1 calc GR . . . .
C45 C -0.1694(3) 0.2711(4) 0.3102(2) 0.0502(11) Uani 1 1 d . . . . .
H45A H -0.1835 0.2479 0.3653 0.075 Uiso 1 1 calc GR . . . .
H45B H -0.2428 0.2496 0.2659 0.075 Uiso 1 1 calc GR . . . .
H45C H -0.1456 0.3366 0.3168 0.075 Uiso 1 1 calc GR . . . .
C46 C 0.2024(2) 0.40745(18) 0.56914(17) 0.0161(5) Uani 1 1 d . . . . .
H46 H 0.2602 0.3911 0.6162 0.019 Uiso 1 1 calc R . . . .
C47 C 0.0879(3) 0.4027(2) 0.6042(2) 0.0283(7) Uani 1 1 d . . . . .
H47A H 0.0324 0.4246 0.5622 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.1092 0.4400 0.6590 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.0501 0.3407 0.6137 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.2615(3) 0.5050(2) 0.5499(2) 0.0254(6) Uani 1 1 d . . . . .
H48A H 0.3382 0.5083 0.5344 0.038 Uiso 1 1 calc GR . . . .
H48B H 0.2745 0.5456 0.6014 0.038 Uiso 1 1 calc GR . . . .
H48C H 0.2091 0.5224 0.5020 0.038 Uiso 1 1 calc GR . . . .
C49 C 0.7180(3) 0.50663(19) 0.68010(17) 0.0188(5) Uani 1 1 d . . . . .
H49A H 0.6731 0.4554 0.6386 0.028 Uiso 1 1 calc GR . . . .
H49B H 0.8029 0.5099 0.6912 0.028 Uiso 1 1 calc GR . . . .
H49C H 0.7063 0.5618 0.6563 0.028 Uiso 1 1 calc GR . . . .
C50 C 0.5077(2) 0.48871(17) 0.75424(18) 0.0159(5) Uani 1 1 d . . . . .
H50A H 0.4977 0.5402 0.7225 0.024 Uiso 1 1 calc GR . . . .
H50B H 0.4779 0.4902 0.8076 0.024 Uiso 1 1 calc GR . . . .
H50C H 0.4628 0.4333 0.7184 0.024 Uiso 1 1 calc GR . . . .
C51 C 0.7430(3) 0.59479(18) 0.85164(18) 0.0182(5) Uani 1 1 d . . . . .
H51A H 0.8289 0.6012 0.8639 0.027 Uiso 1 1 calc GR . . . .
H51B H 0.7144 0.5908 0.9058 0.027 Uiso 1 1 calc GR . . . .
H51C H 0.7275 0.6468 0.8233 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.5028(2) 0.25969(14) 0.69969(14) 0.0127(4) Uani 1 1 d . . . . .
O1 O 0.68826(16) 0.41123(11) 0.82665(11) 0.0130(3) Uani 1 1 d . . . . .
P1 P 0.42453(6) 0.33043(4) 0.55069(4) 0.01296(12) Uani 1 1 d . . . . .
P2 P 0.66505(6) 0.49331(4) 0.78067(4) 0.01130(12) Uani 1 1 d . . . . .
U1 U 0.64155(2) 0.25126(2) 0.79855(2) 0.00890(3) 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 126.2(2) . . ?
C2 C1 U1 75.25(14) . . ?
C5 C1 C2 106.0(2) . . ?
C5 C1 C6 126.9(2) . . ?
C5 C1 U1 73.24(14) . . ?
C6 C1 U1 125.00(16) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 U1 75.47(14) . . ?
C3 C2 C1 109.8(2) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 U1 76.88(15) . . ?
U1 C2 H2 114.5 . . ?
C2 C3 C10 127.5(2) . . ?
C2 C3 U1 74.07(14) . . ?
C4 C3 C2 106.7(2) . . ?
C4 C3 C10 125.2(2) . . ?
C4 C3 U1 74.12(15) . . ?
C10 C3 U1 124.26(16) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.7(2) . . ?
C3 C4 U1 77.03(15) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 73.43(15) . . ?
U1 C4 H4 115.9 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 U1 77.27(15) . . ?
C4 C5 C1 108.8(2) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 U1 77.17(15) . . ?
U1 C5 H5 112.3 . . ?
C1 C6 C7 112.2(2) . . ?
C1 C6 C9 107.5(2) . . ?
C7 C6 C9 108.5(2) . . ?
C8 C6 C1 110.6(2) . . ?
C8 C6 C7 109.0(2) . . ?
C8 C6 C9 109.0(2) . . ?
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 111.8(2) . . ?
C3 C10 C12 107.8(2) . . ?
C3 C10 C13 111.5(2) . . ?
C11 C10 C12 108.2(2) . . ?
C11 C10 C13 108.5(2) . . ?
C13 C10 C12 108.9(2) . . ?
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 106.3(2) . . ?
C15 C14 C19 127.0(2) . . ?
C15 C14 U1 74.31(14) . . ?
C18 C14 C19 126.5(2) . . ?
C18 C14 U1 74.23(15) . . ?
C19 C14 U1 120.40(17) . . ?
C14 C15 H15 125.2 . . ?
C14 C15 U1 76.49(15) . . ?
C16 C15 C14 109.7(2) . . ?
C16 C15 H15 125.2 . . ?
C16 C15 U1 76.39(14) . . ?
U1 C15 H15 114.0 . . ?
C15 C16 C17 106.8(2) . . ?
C15 C16 C23 126.3(2) . . ?
C15 C16 U1 74.40(14) . . ?
C17 C16 C23 125.8(2) . . ?
C17 C16 U1 74.24(15) . . ?
C23 C16 U1 126.36(16) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 U1 76.52(14) . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 75.51(15) . . ?
U1 C17 H17 114.4 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 U1 76.44(15) . . ?
C17 C18 C14 108.8(2) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 U1 75.25(15) . . ?
U1 C18 H18 114.8 . . ?
C14 C19 C21 109.1(2) . . ?
C14 C19 C22 111.1(2) . . ?
C20 C19 C14 110.5(2) . . ?
C20 C19 C21 108.7(3) . . ?
C20 C19 C22 108.6(3) . . ?
C21 C19 C22 108.7(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 110.3(2) . . ?
C16 C23 C25 111.8(2) . . ?
C16 C23 C26 108.2(2) . . ?
C25 C23 C24 109.7(2) . . ?
C25 C23 C26 108.4(2) . . ?
C26 C23 C24 108.4(2) . . ?
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 . . ?
C28 C27 P1 123.57(18) . . ?
N1 C27 C28 116.5(2) . . ?
N1 C27 P1 119.87(18) . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 C33 118.7(2) . . ?
C33 C28 C27 121.6(2) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P1 119.2(2) . . ?
C39 C34 C35 119.2(2) . . ?
C39 C34 P1 121.36(19) . . ?
C34 C35 C40 120.9(2) . . ?
C36 C35 C34 119.3(2) . . ?
C36 C35 C40 119.8(2) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.5(2) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C43 119.4(2) . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C43 122.9(3) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C46 121.3(2) . . ?
C38 C39 C34 119.4(2) . . ?
C38 C39 C46 119.4(2) . . ?
C35 C40 H40 107.0 . . ?
C35 C40 C41 111.1(2) . . ?
C35 C40 C42 114.0(2) . . ?
C41 C40 H40 107.0 . . ?
C42 C40 H40 107.0 . . ?
C42 C40 C41 110.2(2) . . ?
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 . . ?
C37 C43 H43 105.9 . . ?
C44 C43 C37 111.5(2) . . ?
C44 C43 H43 105.9 . . ?
C45 C43 C37 115.1(3) . . ?
C45 C43 H43 105.9 . . ?
C45 C43 C44 111.8(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 . . ?
C39 C46 H46 107.1 . . ?
C39 C46 C47 114.0(2) . . ?
C39 C46 C48 110.7(2) . . ?
C47 C46 H46 107.1 . . ?
C47 C46 C48 110.5(2) . . ?
C48 C46 H46 107.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P2 C49 H49A 109.5 . . ?
P2 C49 H49B 109.5 . . ?
P2 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P2 C50 H50A 109.5 . . ?
P2 C50 H50B 109.5 . . ?
P2 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 . . ?
C27 N1 U1 175.21(18) . . ?
P2 O1 U1 139.41(10) . . ?
C27 P1 C34 104.73(11) . . ?
C49 P2 C51 107.27(13) . . ?
C50 P2 C49 106.48(13) . . ?
C50 P2 C51 107.55(13) . . ?
O1 P2 C49 113.20(12) . . ?
O1 P2 C50 112.89(11) . . ?
O1 P2 C51 109.15(12) . . ?
C1 U1 C3 48.48(7) . . ?
C1 U1 C14 117.07(8) . . ?
C1 U1 C16 156.05(7) . . ?
C2 U1 C1 29.29(7) . . ?
C2 U1 C3 29.05(7) . . ?
C2 U1 C14 139.17(8) . . ?
C2 U1 C16 145.86(7) . . ?
C4 U1 C1 48.39(7) . . ?
C4 U1 C2 47.63(8) . . ?
C4 U1 C3 28.86(8) . . ?
C4 U1 C14 94.71(8) . . ?
C4 U1 C16 109.23(8) . . ?
C5 U1 C1 29.49(7) . . ?
C5 U1 C2 48.07(8) . . ?
C5 U1 C3 48.28(7) . . ?
C5 U1 C4 29.40(8) . . ?
C5 U1 C14 91.75(8) . . ?
C5 U1 C15 120.92(8) . . ?
C5 U1 C16 126.94(7) . . ?
C5 U1 C17 99.75(8) . . ?
C5 U1 C18 79.54(8) . . ?
C14 U1 C3 121.69(8) . . ?
C15 U1 C1 145.12(8) . . ?
C15 U1 C2 166.58(8) . . ?
C15 U1 C3 139.71(8) . . ?
C15 U1 C4 118.96(8) . . ?
C15 U1 C14 29.20(8) . . ?
C15 U1 C16 29.21(7) . . ?
C16 U1 C3 117.82(7) . . ?
C16 U1 C14 48.45(7) . . ?
C17 U1 C1 127.39(8) . . ?
C17 U1 C2 121.46(8) . . ?
C17 U1 C3 92.45(8) . . ?
C17 U1 C4 80.01(8) . . ?
C17 U1 C14 48.42(8) . . ?
C17 U1 C15 48.04(8) . . ?
C17 U1 C16 29.24(8) . . ?
C17 U1 C18 29.24(8) . . ?
C18 U1 C1 109.00(8) . . ?
C18 U1 C2 118.62(8) . . ?
C18 U1 C3 94.53(8) . . ?
C18 U1 C4 70.99(8) . . ?
C18 U1 C14 29.33(8) . . ?
C18 U1 C15 47.97(8) . . ?
C18 U1 C16 48.21(7) . . ?
N1 U1 C1 91.42(8) . . ?
N1 U1 C2 101.77(8) . . ?
N1 U1 C3 130.62(8) . . ?
N1 U1 C4 139.34(8) . . ?
N1 U1 C5 112.04(8) . . ?
N1 U1 C14 100.39(8) . . ?
N1 U1 C15 89.56(8) . . ?
N1 U1 C16 109.03(8) . . ?
N1 U1 C17 136.69(8) . . ?
N1 U1 C18 129.69(8) . . ?
N1 U1 O1 87.51(7) . . ?
O1 U1 C1 109.48(7) . . ?
O1 U1 C2 82.50(7) . . ?
O1 U1 C3 82.49(7) . . ?
O1 U1 C4 109.38(7) . . ?
O1 U1 C5 128.70(7) . . ?
O1 U1 C14 132.40(7) . . ?
O1 U1 C15 105.40(7) . . ?
O1 U1 C16 84.44(7) . . ?
O1 U1 C17 95.11(7) . . ?
O1 U1 C18 124.32(7) . . ?
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 1.420(4) . ?
C1 C5 1.418(4) . ?
C1 C6 1.527(3) . ?
C1 U1 2.811(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.418(4) . ?
C2 U1 2.808(3) . ?
C3 C4 1.408(4) . ?
C3 C10 1.523(3) . ?
C3 U1 2.844(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(4) . ?
C4 U1 2.807(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.759(3) . ?
C6 C7 1.532(4) . ?
C6 C8 1.526(4) . ?
C6 C9 1.540(4) . ?
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 1.527(4) . ?
C10 C12 1.540(4) . ?
C10 C13 1.529(4) . ?
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 1.417(4) . ?
C14 C18 1.423(4) . ?
C14 C19 1.520(4) . ?
C14 U1 2.824(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.417(4) . ?
C15 U1 2.796(3) . ?
C16 C17 1.417(4) . ?
C16 C23 1.521(3) . ?
C16 U1 2.821(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.410(4) . ?
C17 U1 2.792(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.796(3) . ?
C19 C20 1.516(4) . ?
C19 C21 1.526(4) . ?
C19 C22 1.527(4) . ?
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 1.535(4) . ?
C23 C25 1.531(4) . ?
C23 C26 1.532(4) . ?
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 C28 1.500(3) . ?
C27 N1 1.356(3) . ?
C27 P1 1.735(3) . ?
C28 C29 1.391(4) . ?
C28 C33 1.393(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.412(4) . ?
C34 C39 1.411(4) . ?
C34 P1 1.852(3) . ?
C35 C36 1.389(4) . ?
C35 C40 1.521(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(4) . ?
C37 C38 1.393(4) . ?
C37 C43 1.532(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(4) . ?
C39 C46 1.519(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.535(4) . ?
C40 C42 1.531(4) . ?
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 1.509(4) . ?
C43 C45 1.491(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.523(4) . ?
C46 C48 1.527(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 P2 1.783(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 P2 1.783(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.789(3) . ?
N1 U1 2.037(2) . ?
O1 P2 1.5196(18) . ?
O1 U1 2.3629(17) . ?
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 -1.5(3) . . . . ?
C1 C2 C3 C10 169.7(2) . . . . ?
C1 C2 C3 U1 -69.05(18) . . . . ?
C2 C1 C5 C4 -2.8(3) . . . . ?
C2 C1 C5 U1 68.70(17) . . . . ?
C2 C1 C6 C7 -142.6(3) . . . . ?
C2 C1 C6 C8 -20.7(4) . . . . ?
C2 C1 C6 C9 98.2(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 U1 -67.48(17) . . . . ?
C2 C3 C10 C11 16.7(4) . . . . ?
C2 C3 C10 C12 -102.1(3) . . . . ?
C2 C3 C10 C13 138.4(3) . . . . ?
C3 C4 C5 C1 1.9(3) . . . . ?
C3 C4 C5 U1 -69.64(19) . . . . ?
C4 C3 C10 C11 -173.6(2) . . . . ?
C4 C3 C10 C12 67.6(3) . . . . ?
C4 C3 C10 C13 -51.9(4) . . . . ?
C5 C1 C2 C3 2.7(3) . . . . ?
C5 C1 C2 U1 -67.30(17) . . . . ?
C5 C1 C6 C7 49.6(4) . . . . ?
C5 C1 C6 C8 171.5(2) . . . . ?
C5 C1 C6 C9 -69.6(3) . . . . ?
C6 C1 C2 C3 -167.2(2) . . . . ?
C6 C1 C2 U1 122.8(2) . . . . ?
C6 C1 C5 C4 167.0(2) . . . . ?
C6 C1 C5 U1 -121.5(3) . . . . ?
C10 C3 C4 C5 -171.7(2) . . . . ?
C10 C3 C4 U1 121.0(2) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C14 C15 C16 C23 -166.0(2) . . . . ?
C14 C15 C16 U1 70.02(18) . . . . ?
C15 C14 C18 C17 1.0(3) . . . . ?
C15 C14 C18 U1 -67.95(17) . . . . ?
C15 C14 C19 C20 -153.4(3) . . . . ?
C15 C14 C19 C21 -33.9(4) . . . . ?
C15 C14 C19 C22 86.0(3) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C15 C16 C17 U1 67.86(17) . . . . ?
C15 C16 C23 C24 -36.1(3) . . . . ?
C15 C16 C23 C25 -158.5(2) . . . . ?
C15 C16 C23 C26 82.3(3) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
C16 C17 C18 U1 70.13(18) . . . . ?
C17 C16 C23 C24 157.7(2) . . . . ?
C17 C16 C23 C25 35.4(3) . . . . ?
C17 C16 C23 C26 -83.9(3) . . . . ?
C18 C14 C15 C16 -2.1(3) . . . . ?
C18 C14 C15 U1 67.89(18) . . . . ?
C18 C14 C19 C20 21.3(4) . . . . ?
C18 C14 C19 C21 140.8(3) . . . . ?
C18 C14 C19 C22 -99.3(3) . . . . ?
C19 C14 C15 C16 173.5(2) . . . . ?
C19 C14 C15 U1 -116.5(3) . . . . ?
C19 C14 C18 C17 -174.6(2) . . . . ?
C19 C14 C18 U1 116.4(3) . . . . ?
C23 C16 C17 C18 166.8(2) . . . . ?
C23 C16 C17 U1 -123.8(2) . . . . ?
C27 C28 C29 C30 -178.0(3) . . . . ?
C27 C28 C33 C32 175.6(2) . . . . ?
C28 C27 P1 C34 -3.6(2) . . . . ?
C28 C29 C30 C31 2.7(5) . . . . ?
C29 C28 C33 C32 -1.1(4) . . . . ?
C29 C30 C31 C32 -1.8(5) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C28 2.0(4) . . . . ?
C33 C28 C29 C30 -1.3(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C34 C35 C40 C41 -87.1(3) . . . . ?
C34 C35 C40 C42 147.6(2) . . . . ?
C34 C39 C46 C47 -146.4(3) . . . . ?
C34 C39 C46 C48 88.3(3) . . . . ?
C35 C34 C39 C38 0.8(4) . . . . ?
C35 C34 C39 C46 -177.7(2) . . . . ?
C35 C34 P1 C27 -98.8(2) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C35 C36 C37 C43 -178.2(2) . . . . ?
C36 C35 C40 C41 92.0(3) . . . . ?
C36 C35 C40 C42 -33.3(3) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C36 C37 C43 C44 -60.8(4) . . . . ?
C36 C37 C43 C45 170.4(3) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
C37 C38 C39 C46 178.4(2) . . . . ?
C38 C37 C43 C44 120.6(3) . . . . ?
C38 C37 C43 C45 -8.2(4) . . . . ?
C38 C39 C46 C47 35.0(3) . . . . ?
C38 C39 C46 C48 -90.2(3) . . . . ?
C39 C34 C35 C36 -0.9(4) . . . . ?
C39 C34 C35 C40 178.2(2) . . . . ?
C39 C34 P1 C27 86.6(2) . . . . ?
C40 C35 C36 C37 -178.9(2) . . . . ?
C43 C37 C38 C39 178.1(2) . . . . ?
N1 C27 C28 C29 69.4(3) . . . . ?
N1 C27 C28 C33 -107.3(3) . . . . ?
N1 C27 P1 C34 177.8(2) . . . . ?
P1 C27 C28 C29 -109.3(3) . . . . ?
P1 C27 C28 C33 74.1(3) . . . . ?
P1 C34 C35 C36 -175.58(19) . . . . ?
P1 C34 C35 C40 3.5(3) . . . . ?
P1 C34 C39 C38 175.42(19) . . . . ?
P1 C34 C39 C46 -3.1(3) . . . . ?
U1 C1 C2 C3 69.98(18) . . . . ?
U1 C1 C5 C4 -71.50(19) . . . . ?
U1 C1 C6 C7 -45.3(3) . . . . ?
U1 C1 C6 C8 76.6(3) . . . . ?
U1 C1 C6 C9 -164.53(17) . . . . ?
U1 C2 C3 C4 67.51(18) . . . . ?
U1 C2 C3 C10 -121.3(3) . . . . ?
U1 C3 C4 C5 67.24(19) . . . . ?
U1 C3 C10 C11 -79.2(3) . . . . ?
U1 C3 C10 C12 162.0(2) . . . . ?
U1 C3 C10 C13 42.4(3) . . . . ?
U1 C4 C5 C1 71.57(18) . . . . ?
U1 C14 C15 C16 -69.95(18) . . . . ?
U1 C14 C18 C17 68.99(19) . . . . ?
U1 C14 C19 C20 113.8(2) . . . . ?
U1 C14 C19 C21 -126.7(2) . . . . ?
U1 C14 C19 C22 -6.8(3) . . . . ?
U1 C15 C16 C17 -67.74(17) . . . . ?
U1 C15 C16 C23 124.0(2) . . . . ?
U1 C16 C17 C18 -69.45(19) . . . . ?
U1 C16 C23 C24 61.1(3) . . . . ?
U1 C16 C23 C25 -61.2(3) . . . . ?
U1 C16 C23 C26 179.53(19) . . . . ?
U1 C17 C18 C14 -69.79(19) . . . . ?
U1 O1 P2 C49 -58.1(2) . . . . ?
U1 O1 P2 C50 62.93(19) . . . . ?
U1 O1 P2 C51 -177.52(15) . . . . ?
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 0.000 0.000 0.000 262.8 49.7 ?
2 0.275 0.560 0.764 19.3 0.9 ?
3 0.725 0.440 0.236 19.3 0.0 ?
