#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707414.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_7707414
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 H85 N O P2 U'
_chemical_formula_sum            'C51 H85 N O P2 U'
_chemical_formula_weight         1028.16
_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                102.128(2)
_cell_angle_beta                 96.594(2)
_cell_angle_gamma                108.988(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7517(3)
_cell_length_b                   13.6494(3)
_cell_length_c                   18.3973(4)
_cell_measurement_reflns_used    13731
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1260
_cell_measurement_theta_min      4.0490
_cell_volume                     2674.04(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -68.00  26.00   1.00    1.00    --  -41.49  57.00  30.00   94
  2  ω    -69.00  32.00   1.00    1.00    --  -41.49  57.00 150.00  101
  3  ω    -80.00 -51.00   1.00    1.00    --  -41.49-161.00  26.00   29
  4  ω   -114.00 -19.00   1.00    1.00    --  -41.49 -57.00-120.00   95
  5  ω     39.00  98.00   1.00    1.00    --   41.49-125.00-150.00   59
  6  ω      5.00  33.00   1.00    1.00    --   41.49 -99.00-180.00   28
  7  ω     82.00 171.00   1.00    1.00    --  107.19  45.00  60.00   89
  8  ω     36.00  62.00   1.00    1.00    --  107.19 -94.00-120.00   26
  9  ω     31.00 100.00   1.00    1.00    --  107.19 -77.00-180.00   69
 10  ω    136.00 178.00   1.00    1.00    --  107.19  45.00 -90.00   42
 11  ω     80.00 117.00   1.00    1.00    --  107.19-117.00 178.00   37
 12  ω     26.00  52.00   1.00    1.00    --  107.19 -94.00  60.00   26
 13  ω     27.00 109.00   1.00    1.00    --  107.19 -94.00 -90.00   82
 14  ω     32.00 134.00   1.00    1.00    --  107.19 -30.00-120.00  102
 15  ω     56.00 117.00   1.00    1.00    --  107.19 -45.00   0.00   61
 16  ω     45.00 108.00   1.00    1.00    --  107.19 -94.00   0.00   63
 17  ω     33.00  58.00   1.00    1.00    --  107.19 -77.00  30.00   25
 18  ω     75.00 139.00   1.00    1.00    --  107.19 -77.00  30.00   64
 19  ω     32.00 137.00   1.00    1.00    --  107.19 -15.00  90.00  105
;
_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      -0.0468970000
_diffrn_orient_matrix_UB_12      -0.0478660000
_diffrn_orient_matrix_UB_13      0.0643631000
_diffrn_orient_matrix_UB_21      0.1103302000
_diffrn_orient_matrix_UB_22      0.0869733000
_diffrn_orient_matrix_UB_23      0.0578358000
_diffrn_orient_matrix_UB_31      -0.0750550000
_diffrn_orient_matrix_UB_32      0.0738515000
_diffrn_orient_matrix_UB_33      0.0121720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19244
_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         73.381
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54676
_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    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0254
_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)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9966
_reflns_number_total             10417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound18
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_original_cell_volume        2674.04(11)
_cod_database_code               7707414
_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 99.95
_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.a Ternary CH refined with riding coordinates:
 C27(H27), C40(H40), C43(H43), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C36(H36), C38(H38)
2.d 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 2.693
_oxdiff_exptl_absorpt_empirical_full_min 0.601
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 0.2222(3) 0.4102(3) 0.80857(18) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.1227(3) 0.3372(3) 0.75167(19) 0.0182(7) Uani 1 1 d . . . . .
H2 H 0.0914 0.3519 0.7081 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0771(3) 0.2375(3) 0.77052(18) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.1560(3) 0.2498(3) 0.83893(19) 0.0191(7) Uani 1 1 d . . . . .
H4 H 0.1500 0.1970 0.8646 0.023 Uiso 1 1 calc R . . . .
C5 C 0.2455(3) 0.3550(3) 0.86193(18) 0.0197(7) Uani 1 1 d . . . . .
H5 H 0.3084 0.3827 0.9046 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2764(3) 0.5327(3) 0.82113(19) 0.0182(7) Uani 1 1 d . . . . .
C7 C 0.4097(3) 0.5806(3) 0.8631(2) 0.0239(7) Uani 1 1 d . . . . .
H7A H 0.4157 0.5614 0.9103 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.4382 0.6574 0.8729 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.4592 0.5534 0.8325 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.2677(3) 0.5634(3) 0.7460(2) 0.0226(7) Uani 1 1 d . . . . .
H8A H 0.3157 0.5344 0.7151 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.2983 0.6402 0.7557 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.1835 0.5348 0.7199 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.2002(3) 0.5801(3) 0.8706(2) 0.0239(7) Uani 1 1 d . . . . .
H9A H 0.1161 0.5522 0.8445 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.2318 0.6569 0.8803 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2052 0.5607 0.9177 0.036 Uiso 1 1 calc GR . . . .
C10 C -0.0434(3) 0.1462(3) 0.7340(2) 0.0218(7) Uani 1 1 d . . . . .
C11 C -0.1456(3) 0.1797(3) 0.7650(2) 0.0316(9) Uani 1 1 d . . . . .
H11A H -0.1282 0.1968 0.8194 0.047 Uiso 1 1 calc GR . . . .
H11B H -0.2231 0.1216 0.7457 0.047 Uiso 1 1 calc GR . . . .
H11C H -0.1491 0.2415 0.7492 0.047 Uiso 1 1 calc GR . . . .
C12 C -0.0502(4) 0.0402(3) 0.7506(3) 0.0385(10) Uani 1 1 d . . . . .
H12A H 0.0111 0.0172 0.7298 0.058 Uiso 1 1 calc GR . . . .
H12B H -0.1300 -0.0130 0.7279 0.058 Uiso 1 1 calc GR . . . .
H12C H -0.0358 0.0494 0.8044 0.058 Uiso 1 1 calc GR . . . .
C13 C -0.0688(3) 0.1285(3) 0.6477(2) 0.0315(9) Uani 1 1 d . . . . .
H13A H -0.0670 0.1943 0.6360 0.047 Uiso 1 1 calc GR . . . .
H13B H -0.1482 0.0739 0.6261 0.047 Uiso 1 1 calc GR . . . .
H13C H -0.0071 0.1063 0.6268 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.3748(3) 0.0721(2) 0.69095(18) 0.0144(6) Uani 1 1 d . . . . .
C15 C 0.4538(3) 0.1215(2) 0.76323(18) 0.0158(6) Uani 1 1 d . . . . .
H15 H 0.5386 0.1551 0.7716 0.019 Uiso 1 1 calc R . . . .
C16 C 0.3835(3) 0.1117(2) 0.82032(18) 0.0174(7) Uani 1 1 d . . . . .
C17 C 0.2592(3) 0.0589(2) 0.78324(18) 0.0167(6) Uani 1 1 d . . . . .
H17 H 0.1922 0.0427 0.8069 0.020 Uiso 1 1 calc R . . . .
C18 C 0.2539(3) 0.0350(2) 0.70409(18) 0.0153(6) Uani 1 1 d . . . . .
H18 H 0.1828 0.0006 0.6669 0.018 Uiso 1 1 calc R . . . .
C19 C 0.4187(3) 0.0457(3) 0.61720(19) 0.0167(6) Uani 1 1 d . . . . .
C20 C 0.4851(3) -0.0331(3) 0.6240(2) 0.0227(7) Uani 1 1 d . . . . .
H20A H 0.5552 0.0007 0.6649 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.5115 -0.0530 0.5775 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.4301 -0.0961 0.6339 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.3101(3) -0.0079(3) 0.55011(18) 0.0186(7) Uani 1 1 d . . . . .
H21A H 0.2571 -0.0741 0.5571 0.028 Uiso 1 1 calc GR . . . .
H21B H 0.3399 -0.0222 0.5041 0.028 Uiso 1 1 calc GR . . . .
H21C H 0.2652 0.0391 0.5471 0.028 Uiso 1 1 calc GR . . . .
C22 C 0.5094(3) 0.1478(3) 0.60465(19) 0.0198(7) Uani 1 1 d . . . . .
H22A H 0.4698 0.1989 0.6026 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.5358 0.1301 0.5578 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.5792 0.1782 0.6458 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.4315(4) 0.1300(3) 0.90508(19) 0.0252(8) Uani 1 1 d . . . . .
C24 C 0.3983(4) 0.2154(3) 0.9558(2) 0.0325(9) Uani 1 1 d . . . . .
H24A H 0.4368 0.2835 0.9457 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4263 0.2201 1.0080 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.3108 0.1967 0.9458 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.5726(4) 0.1614(3) 0.9211(2) 0.0345(9) Uani 1 1 d . . . . .
H25A H 0.5938 0.1049 0.8923 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.6015 0.1723 0.9742 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.6099 0.2265 0.9069 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.3760(4) 0.0234(3) 0.9255(2) 0.0400(11) Uani 1 1 d . . . . .
H26A H 0.2885 0.0034 0.9183 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.4091 0.0316 0.9775 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.3958 -0.0314 0.8933 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.6322(3) 0.4454(3) 0.81414(19) 0.0185(7) Uani 1 1 d . . . . .
H27 H 0.6539 0.5157 0.8032 0.022 Uiso 1 1 calc R . . . .
C28 C 0.7228(3) 0.3947(3) 0.78591(19) 0.0191(7) Uani 1 1 d . . . . .
H28A H 0.7046 0.3254 0.7969 0.023 Uiso 1 1 calc R . . . .
H28B H 0.7130 0.3831 0.7313 0.023 Uiso 1 1 calc R . . . .
C29 C 0.8549(3) 0.4657(3) 0.8232(2) 0.0236(7) Uani 1 1 d . . . . .
H29A H 0.8755 0.5328 0.8088 0.028 Uiso 1 1 calc R . . . .
H29B H 0.9098 0.4302 0.8055 0.028 Uiso 1 1 calc R . . . .
C30 C 0.8720(3) 0.4884(3) 0.9092(2) 0.0256(8) Uani 1 1 d . . . . .
H30A H 0.9549 0.5379 0.9322 0.031 Uiso 1 1 calc R . . . .
H30B H 0.8608 0.4222 0.9239 0.031 Uiso 1 1 calc R . . . .
C31 C 0.7798(3) 0.5369(3) 0.9384(2) 0.0261(8) Uani 1 1 d . . . . .
H31A H 0.7891 0.5466 0.9928 0.031 Uiso 1 1 calc R . . . .
H31B H 0.7971 0.6069 0.9287 0.031 Uiso 1 1 calc R . . . .
C32 C 0.6476(3) 0.4647(3) 0.89986(19) 0.0223(7) Uani 1 1 d . . . . .
H32A H 0.6278 0.3966 0.9128 0.027 Uiso 1 1 calc R . . . .
H32B H 0.5915 0.4985 0.9179 0.027 Uiso 1 1 calc R . . . .
C33 C 0.4616(3) 0.3941(2) 0.70680(17) 0.0130(6) Uani 1 1 d . . . . .
C34 C 0.6713(3) 0.5516(2) 0.66480(18) 0.0154(6) Uani 1 1 d . . . . .
C35 C 0.7555(3) 0.5135(2) 0.62986(18) 0.0161(6) Uani 1 1 d . . . . .
C36 C 0.8765(3) 0.5824(2) 0.63771(18) 0.0157(6) Uani 1 1 d . . . . .
H36 H 0.9305 0.5560 0.6143 0.019 Uiso 1 1 calc R . . . .
C37 C 0.9187(3) 0.6896(2) 0.67959(18) 0.0156(6) Uani 1 1 d . . . . .
C38 C 0.8346(3) 0.7260(3) 0.71380(18) 0.0169(6) Uani 1 1 d . . . . .
H38 H 0.8606 0.7973 0.7418 0.020 Uiso 1 1 calc R . . . .
C39 C 0.7133(3) 0.6598(2) 0.70766(18) 0.0158(6) Uani 1 1 d . . . . .
C40 C 0.7160(3) 0.3979(2) 0.58174(19) 0.0175(6) Uani 1 1 d . . . . .
H40 H 0.6462 0.3548 0.5998 0.021 Uiso 1 1 calc R . . . .
C41 C 0.6718(3) 0.3869(3) 0.4982(2) 0.0248(8) Uani 1 1 d . . . . .
H41A H 0.6118 0.4201 0.4935 0.037 Uiso 1 1 calc GR . . . .
H41B H 0.6357 0.3122 0.4714 0.037 Uiso 1 1 calc GR . . . .
H41C H 0.7402 0.4215 0.4770 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.8161(3) 0.3491(3) 0.5899(2) 0.0233(7) Uani 1 1 d . . . . .
H42A H 0.8810 0.3821 0.5657 0.035 Uiso 1 1 calc GR . . . .
H42B H 0.7815 0.2732 0.5664 0.035 Uiso 1 1 calc GR . . . .
H42C H 0.8484 0.3614 0.6427 0.035 Uiso 1 1 calc GR . . . .
C43 C 1.0514(3) 0.7644(3) 0.6935(2) 0.0196(7) Uani 1 1 d . . . . .
H43 H 1.0505 0.8348 0.6899 0.023 Uiso 1 1 calc R . . . .
C44 C 1.1241(3) 0.7308(3) 0.6363(2) 0.0239(7) Uani 1 1 d . . . . .
H44A H 1.1304 0.6636 0.6399 0.036 Uiso 1 1 calc GR . . . .
H44B H 1.2048 0.7846 0.6467 0.036 Uiso 1 1 calc GR . . . .
H44C H 1.0830 0.7231 0.5860 0.036 Uiso 1 1 calc GR . . . .
C45 C 1.1159(3) 0.7787(3) 0.7741(2) 0.0271(8) Uani 1 1 d . . . . .
H45A H 1.0740 0.8077 0.8098 0.041 Uiso 1 1 calc GR . . . .
H45B H 1.1993 0.8271 0.7827 0.041 Uiso 1 1 calc GR . . . .
H45C H 1.1148 0.7104 0.7804 0.041 Uiso 1 1 calc GR . . . .
C46 C 0.6275(3) 0.7065(3) 0.74676(19) 0.0184(7) Uani 1 1 d . . . . .
H46 H 0.5582 0.6460 0.7514 0.022 Uiso 1 1 calc R . . . .
C47 C 0.6877(4) 0.7793(3) 0.8271(2) 0.0292(8) Uani 1 1 d . . . . .
H47A H 0.7210 0.7410 0.8565 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.6274 0.8001 0.8507 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.7525 0.8422 0.8243 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.5754(4) 0.7662(3) 0.6983(2) 0.0292(8) Uani 1 1 d . . . . .
H48A H 0.6412 0.8262 0.6927 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.5183 0.7914 0.7226 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.5341 0.7184 0.6492 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.0558(3) 0.1383(3) 0.4771(2) 0.0242(7) Uani 1 1 d . . . . .
H49A H -0.0133 0.1394 0.5000 0.036 Uiso 1 1 calc GR . . . .
H49B H 0.0612 0.0683 0.4698 0.036 Uiso 1 1 calc GR . . . .
H49C H 0.0455 0.1544 0.4290 0.036 Uiso 1 1 calc GR . . . .
C50 C 0.1714(3) 0.3616(3) 0.5537(2) 0.0217(7) Uani 1 1 d . . . . .
H50A H 0.1522 0.3762 0.5059 0.033 Uiso 1 1 calc GR . . . .
H50B H 0.2450 0.4177 0.5837 0.033 Uiso 1 1 calc GR . . . .
H50C H 0.1049 0.3583 0.5800 0.033 Uiso 1 1 calc GR . . . .
C51 C 0.3094(3) 0.2438(3) 0.48237(19) 0.0227(7) Uani 1 1 d . . . . .
H51A H 0.3167 0.1747 0.4677 0.034 Uiso 1 1 calc GR . . . .
H51B H 0.3864 0.2956 0.5117 0.034 Uiso 1 1 calc GR . . . .
H51C H 0.2874 0.2650 0.4378 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.5065(2) 0.3810(2) 0.77281(15) 0.0150(5) Uani 1 1 d . . . . .
O1 O 0.2208(2) 0.20650(17) 0.61130(12) 0.0167(5) Uani 1 1 d . . . . .
P1 P 0.50400(7) 0.46517(6) 0.64172(5) 0.01571(16) Uani 1 1 d . . . . .
P2 P 0.19357(7) 0.23660(6) 0.53781(4) 0.01575(16) Uani 1 1 d . . . . .
U1 U 0.31550(2) 0.25367(2) 0.74019(2) 0.01115(4) 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 C5 107.3(3) . . ?
C2 C1 C6 126.6(3) . . ?
C2 C1 U1 76.42(17) . . ?
C5 C1 C6 124.8(3) . . ?
C5 C1 U1 71.16(17) . . ?
C6 C1 U1 128.3(2) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 110.0(3) . . ?
C1 C2 U1 75.01(17) . . ?
C3 C2 H2 125.0 . . ?
C3 C2 U1 75.96(17) . . ?
U1 C2 H2 115.9 . . ?
C2 C3 C10 126.8(3) . . ?
C2 C3 U1 75.26(18) . . ?
C4 C3 C2 105.5(3) . . ?
C4 C3 C10 126.7(3) . . ?
C4 C3 U1 70.91(18) . . ?
C10 C3 U1 127.1(2) . . ?
C3 C4 H4 125.3 . . ?
C3 C4 U1 79.91(19) . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 H4 125.3 . . ?
C5 C4 U1 74.28(19) . . ?
U1 C4 H4 112.7 . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 H5 126.1 . . ?
C1 C5 U1 79.59(19) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 U1 75.78(18) . . ?
U1 C5 H5 111.2 . . ?
C1 C6 C9 106.7(3) . . ?
C7 C6 C1 112.2(3) . . ?
C7 C6 C8 109.2(3) . . ?
C7 C6 C9 108.2(3) . . ?
C8 C6 C1 111.3(3) . . ?
C8 C6 C9 109.2(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 107.0(3) . . ?
C3 C10 C12 113.9(3) . . ?
C3 C10 C13 110.9(3) . . ?
C12 C10 C11 108.8(3) . . ?
C12 C10 C13 108.3(3) . . ?
C13 C10 C11 107.9(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 C19 124.2(3) . . ?
C15 C14 U1 78.00(17) . . ?
C18 C14 C15 106.7(3) . . ?
C18 C14 C19 128.0(3) . . ?
C18 C14 U1 73.46(17) . . ?
C19 C14 U1 123.90(19) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 U1 72.86(16) . . ?
C16 C15 C14 109.4(3) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 78.32(17) . . ?
U1 C15 H15 115.5 . . ?
C15 C16 C17 106.9(3) . . ?
C15 C16 C23 126.9(3) . . ?
C15 C16 U1 73.41(17) . . ?
C17 C16 C23 124.8(3) . . ?
C17 C16 U1 72.27(17) . . ?
C23 C16 U1 130.0(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 U1 79.29(18) . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 72.05(17) . . ?
U1 C17 H17 115.0 . . ?
C14 C18 C17 108.5(3) . . ?
C14 C18 H18 125.7 . . ?
C14 C18 U1 76.98(17) . . ?
C17 C18 H18 125.7 . . ?
C17 C18 U1 78.61(18) . . ?
U1 C18 H18 111.2 . . ?
C14 C19 C20 107.7(3) . . ?
C14 C19 C21 110.8(3) . . ?
C14 C19 C22 110.4(3) . . ?
C21 C19 C20 108.8(3) . . ?
C21 C19 C22 110.4(3) . . ?
C22 C19 C20 108.8(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 C25 110.2(3) . . ?
C24 C23 C16 113.3(3) . . ?
C24 C23 C25 109.0(3) . . ?
C24 C23 C26 108.8(3) . . ?
C26 C23 C16 107.9(3) . . ?
C26 C23 C25 107.5(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 . . ?
C28 C27 H27 107.4 . . ?
C32 C27 H27 107.4 . . ?
C32 C27 C28 109.7(3) . . ?
N1 C27 H27 107.4 . . ?
N1 C27 C28 110.9(3) . . ?
N1 C27 C32 113.9(3) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.6(3) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.5(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.9(3) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.4(3) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C27 C32 C31 110.2(3) . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N1 C33 P1 141.5(3) . . ?
N1 C33 U1 69.14(17) . . ?
P1 C33 U1 149.09(17) . . ?
C35 C34 P1 119.6(2) . . ?
C39 C34 C35 118.3(3) . . ?
C39 C34 P1 121.5(2) . . ?
C34 C35 C40 121.1(3) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 C40 118.7(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 117.1(3) . . ?
C36 C37 C43 123.3(3) . . ?
C38 C37 C43 119.5(3) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.7(3) . . ?
C39 C38 H38 118.7 . . ?
C34 C39 C46 121.2(3) . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 C46 119.1(3) . . ?
C35 C40 H40 107.1 . . ?
C35 C40 C42 113.3(3) . . ?
C41 C40 C35 112.1(3) . . ?
C41 C40 H40 107.1 . . ?
C41 C40 C42 109.7(3) . . ?
C42 C40 H40 107.1 . . ?
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 107.2 . . ?
C37 C43 C44 114.6(3) . . ?
C37 C43 C45 110.0(3) . . ?
C44 C43 H43 107.2 . . ?
C44 C43 C45 110.5(3) . . ?
C45 C43 H43 107.2 . . ?
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 107.3 . . ?
C39 C46 C47 113.3(3) . . ?
C39 C46 C48 110.9(3) . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C48 C46 C47 110.5(3) . . ?
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 160.8(2) . . ?
C33 N1 C27 121.8(3) . . ?
C33 N1 U1 77.36(18) . . ?
P2 O1 U1 151.01(13) . . ?
C33 P1 C34 113.06(14) . . ?
C50 P2 C49 106.49(16) . . ?
C50 P2 C51 107.41(17) . . ?
C51 P2 C49 105.08(17) . . ?
O1 P2 C49 110.96(15) . . ?
O1 P2 C50 112.41(15) . . ?
O1 P2 C51 113.95(14) . . ?
C1 U1 C2 28.58(9) . . ?
C1 U1 C3 47.92(9) . . ?
C1 U1 C15 146.68(9) . . ?
C2 U1 C3 28.78(9) . . ?
C4 U1 C1 48.19(9) . . ?
C4 U1 C2 47.52(9) . . ?
C4 U1 C3 29.18(9) . . ?
C4 U1 C14 119.03(10) . . ?
C4 U1 C15 110.93(10) . . ?
C4 U1 C17 71.11(9) . . ?
C5 U1 C1 29.25(9) . . ?
C5 U1 C2 47.83(9) . . ?
C5 U1 C3 48.74(10) . . ?
C5 U1 C4 29.94(10) . . ?
C5 U1 C14 140.06(9) . . ?
C5 U1 C15 118.73(9) . . ?
C5 U1 C17 93.77(10) . . ?
C5 U1 C18 120.22(10) . . ?
C14 U1 C1 167.22(10) . . ?
C14 U1 C2 146.00(10) . . ?
C14 U1 C3 121.76(9) . . ?
C14 U1 C15 29.13(9) . . ?
C14 U1 C17 48.19(9) . . ?
C15 U1 C2 157.44(10) . . ?
C15 U1 C3 129.31(9) . . ?
C17 U1 C1 119.11(9) . . ?
C17 U1 C2 111.26(10) . . ?
C17 U1 C3 82.52(9) . . ?
C17 U1 C15 47.07(9) . . ?
C18 U1 C1 138.95(10) . . ?
C18 U1 C2 118.16(9) . . ?
C18 U1 C3 92.24(9) . . ?
C18 U1 C4 92.92(10) . . ?
C18 U1 C14 29.56(9) . . ?
C18 U1 C15 47.85(9) . . ?
C18 U1 C17 29.34(9) . . ?
C33 U1 C1 86.82(10) . . ?
C33 U1 C2 100.23(10) . . ?
C33 U1 C3 129.00(9) . . ?
C33 U1 C4 133.33(10) . . ?
C33 U1 C5 104.52(10) . . ?
C33 U1 C14 105.61(10) . . ?
C33 U1 C15 101.14(10) . . ?
C33 U1 C17 148.20(10) . . ?
C33 U1 C18 133.59(10) . . ?
N1 U1 C1 89.20(9) . . ?
N1 U1 C2 114.14(9) . . ?
N1 U1 C3 136.59(9) . . ?
N1 U1 C4 119.88(10) . . ?
N1 U1 C5 91.44(10) . . ?
N1 U1 C14 99.51(9) . . ?
N1 U1 C15 80.96(9) . . ?
N1 U1 C17 122.34(9) . . ?
N1 U1 C18 127.48(9) . . ?
N1 U1 C33 33.49(10) . . ?
N1 U1 O1 115.56(9) . . ?
O1 U1 C1 102.92(8) . . ?
O1 U1 C2 79.48(8) . . ?
O1 U1 C3 85.39(9) . . ?
O1 U1 C4 114.19(9) . . ?
O1 U1 C5 127.28(9) . . ?
O1 U1 C14 81.83(8) . . ?
O1 U1 C15 110.06(8) . . ?
O1 U1 C17 105.91(8) . . ?
O1 U1 C18 79.22(8) . . ?
O1 U1 C33 83.56(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 1.406(4) . ?
C1 C5 1.411(4) . ?
C1 C6 1.537(4) . ?
C1 U1 2.840(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.423(4) . ?
C2 U1 2.858(3) . ?
C3 C4 1.420(4) . ?
C3 C10 1.514(5) . ?
C3 U1 2.867(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(5) . ?
C4 U1 2.752(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.733(3) . ?
C6 C7 1.523(5) . ?
C6 C8 1.528(5) . ?
C6 C9 1.538(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 1.543(5) . ?
C10 C12 1.520(5) . ?
C10 C13 1.534(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 1.420(4) . ?
C14 C18 1.412(4) . ?
C14 C19 1.521(4) . ?
C14 U1 2.788(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(5) . ?
C15 U1 2.854(3) . ?
C16 C17 1.413(5) . ?
C16 C23 1.534(4) . ?
C16 U1 2.916(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(4) . ?
C17 U1 2.827(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.744(3) . ?
C19 C20 1.536(4) . ?
C19 C21 1.529(4) . ?
C19 C22 1.535(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 1.519(5) . ?
C23 C25 1.546(5) . ?
C23 C26 1.532(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 H27 0.9800 . ?
C27 C28 1.529(4) . ?
C27 C32 1.522(4) . ?
C27 N1 1.466(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.524(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.533(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.532(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N1 1.338(4) . ?
C33 P1 1.713(3) . ?
C33 U1 2.365(3) . ?
C34 C35 1.416(4) . ?
C34 C39 1.412(4) . ?
C34 P1 1.878(3) . ?
C35 C36 1.397(4) . ?
C35 C40 1.527(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(4) . ?
C37 C38 1.396(5) . ?
C37 C43 1.517(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C39 C46 1.527(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.525(4) . ?
C40 C42 1.536(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 1.519(5) . ?
C43 C45 1.529(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 1.536(5) . ?
C46 C48 1.529(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 1.792(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 P2 1.778(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.782(4) . ?
N1 U1 2.265(3) . ?
O1 P2 1.523(2) . ?
O1 U1 2.358(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 -3.1(4) . . . . ?
C1 C2 C3 C10 166.4(3) . . . . ?
C1 C2 C3 U1 -68.0(2) . . . . ?
C2 C1 C5 C4 -2.7(4) . . . . ?
C2 C1 C5 U1 68.5(2) . . . . ?
C2 C1 C6 C7 -156.0(3) . . . . ?
C2 C1 C6 C8 -33.3(4) . . . . ?
C2 C1 C6 C9 85.8(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 U1 -68.0(2) . . . . ?
C2 C3 C10 C11 -76.1(4) . . . . ?
C2 C3 C10 C12 163.7(3) . . . . ?
C2 C3 C10 C13 41.3(4) . . . . ?
C3 C4 C5 C1 0.9(4) . . . . ?
C3 C4 C5 U1 -73.0(2) . . . . ?
C4 C3 C10 C11 91.2(4) . . . . ?
C4 C3 C10 C12 -29.0(5) . . . . ?
C4 C3 C10 C13 -151.4(3) . . . . ?
C5 C1 C2 C3 3.6(4) . . . . ?
C5 C1 C2 U1 -65.0(2) . . . . ?
C5 C1 C6 C7 39.1(4) . . . . ?
C5 C1 C6 C8 161.8(3) . . . . ?
C5 C1 C6 C9 -79.2(4) . . . . ?
C6 C1 C2 C3 -163.4(3) . . . . ?
C6 C1 C2 U1 127.9(3) . . . . ?
C6 C1 C5 C4 164.6(3) . . . . ?
C6 C1 C5 U1 -124.1(3) . . . . ?
C10 C3 C4 C5 -168.2(3) . . . . ?
C10 C3 C4 U1 122.6(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C14 C15 C16 C23 165.1(3) . . . . ?
C14 C15 C16 U1 -67.0(2) . . . . ?
C15 C14 C18 C17 -1.5(3) . . . . ?
C15 C14 C18 U1 71.6(2) . . . . ?
C15 C14 C19 C20 60.7(4) . . . . ?
C15 C14 C19 C21 179.5(3) . . . . ?
C15 C14 C19 C22 -57.9(4) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C15 C16 C17 U1 -65.8(2) . . . . ?
C15 C16 C23 C24 122.2(4) . . . . ?
C15 C16 C23 C25 -0.3(5) . . . . ?
C15 C16 C23 C26 -117.3(4) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
C16 C17 C18 U1 -71.7(2) . . . . ?
C17 C16 C23 C24 -72.9(4) . . . . ?
C17 C16 C23 C25 164.6(3) . . . . ?
C17 C16 C23 C26 47.6(5) . . . . ?
C18 C14 C15 C16 2.1(3) . . . . ?
C18 C14 C15 U1 -68.4(2) . . . . ?
C18 C14 C19 C20 -105.3(3) . . . . ?
C18 C14 C19 C21 13.5(4) . . . . ?
C18 C14 C19 C22 136.1(3) . . . . ?
C19 C14 C15 C16 -166.4(3) . . . . ?
C19 C14 C15 U1 123.0(3) . . . . ?
C19 C14 C18 C17 166.5(3) . . . . ?
C19 C14 C18 U1 -120.4(3) . . . . ?
C23 C16 C17 C18 -166.4(3) . . . . ?
C23 C16 C17 U1 126.8(3) . . . . ?
C27 C28 C29 C30 57.1(4) . . . . ?
C28 C27 C32 C31 57.8(4) . . . . ?
C28 C27 N1 C33 -86.1(3) . . . . ?
C28 C27 N1 U1 87.3(7) . . . . ?
C28 C29 C30 C31 -55.0(4) . . . . ?
C29 C30 C31 C32 55.5(4) . . . . ?
C30 C31 C32 C27 -57.1(4) . . . . ?
C32 C27 C28 C29 -58.5(4) . . . . ?
C32 C27 N1 C33 149.6(3) . . . . ?
C32 C27 N1 U1 -37.0(8) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C34 C35 C40 C41 91.3(4) . . . . ?
C34 C35 C40 C42 -143.7(3) . . . . ?
C34 C39 C46 C47 138.1(3) . . . . ?
C34 C39 C46 C48 -97.0(4) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C34 C39 C46 179.9(3) . . . . ?
C35 C34 P1 C33 96.9(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C35 C36 C37 C43 175.8(3) . . . . ?
C36 C35 C40 C41 -87.3(4) . . . . ?
C36 C35 C40 C42 37.6(4) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C36 C37 C43 C44 22.3(4) . . . . ?
C36 C37 C43 C45 -102.9(4) . . . . ?
C37 C38 C39 C34 -0.6(5) . . . . ?
C37 C38 C39 C46 -179.8(3) . . . . ?
C38 C37 C43 C44 -162.0(3) . . . . ?
C38 C37 C43 C45 72.9(4) . . . . ?
C38 C39 C46 C47 -42.8(4) . . . . ?
C38 C39 C46 C48 82.1(4) . . . . ?
C39 C34 C35 C36 -0.5(4) . . . . ?
C39 C34 C35 C40 -179.1(3) . . . . ?
C39 C34 P1 C33 -92.4(3) . . . . ?
C40 C35 C36 C37 178.8(3) . . . . ?
C43 C37 C38 C39 -175.7(3) . . . . ?
N1 C27 C28 C29 174.8(3) . . . . ?
N1 C27 C32 C31 -177.3(3) . . . . ?
N1 C33 P1 C34 3.9(4) . . . . ?
P1 C33 N1 C27 3.4(5) . . . . ?
P1 C33 N1 U1 -174.4(4) . . . . ?
P1 C34 C35 C36 170.6(2) . . . . ?
P1 C34 C35 C40 -8.0(4) . . . . ?
P1 C34 C39 C38 -170.2(2) . . . . ?
P1 C34 C39 C46 9.0(4) . . . . ?
U1 C1 C2 C3 68.6(2) . . . . ?
U1 C1 C5 C4 -71.3(2) . . . . ?
U1 C1 C6 C7 -53.6(4) . . . . ?
U1 C1 C6 C8 69.0(3) . . . . ?
U1 C1 C6 C9 -171.9(2) . . . . ?
U1 C2 C3 C4 64.9(2) . . . . ?
U1 C2 C3 C10 -125.6(3) . . . . ?
U1 C3 C4 C5 69.3(2) . . . . ?
U1 C3 C10 C11 -175.7(2) . . . . ?
U1 C3 C10 C12 64.1(4) . . . . ?
U1 C3 C10 C13 -58.3(3) . . . . ?
U1 C4 C5 C1 73.9(2) . . . . ?
U1 C14 C15 C16 70.6(2) . . . . ?
U1 C14 C18 C17 -73.1(2) . . . . ?
U1 C14 C19 C20 159.6(2) . . . . ?
U1 C14 C19 C21 -81.6(3) . . . . ?
U1 C14 C19 C22 41.0(3) . . . . ?
U1 C15 C16 C17 65.0(2) . . . . ?
U1 C15 C16 C23 -127.9(3) . . . . ?
U1 C16 C17 C18 66.8(2) . . . . ?
U1 C16 C23 C24 22.8(5) . . . . ?
U1 C16 C23 C25 -99.7(3) . . . . ?
U1 C16 C23 C26 143.3(3) . . . . ?
U1 C17 C18 C14 72.0(2) . . . . ?
U1 C33 N1 C27 177.8(3) . . . . ?
U1 C33 P1 C34 -165.8(3) . . . . ?
U1 O1 P2 C49 -157.2(3) . . . . ?
U1 O1 P2 C50 -38.0(3) . . . . ?
U1 O1 P2 C51 84.5(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 334.3 49.2 ?
2 0.000 0.500 0.500 15.5 0.0 ?
