#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707408.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_7707408
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             2018-03-14
_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                92.421(2)
_cell_angle_beta                 101.441(3)
_cell_angle_gamma                106.280(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6056(4)
_cell_length_b                   15.4804(4)
_cell_length_c                   15.8055(4)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8640
_cell_measurement_theta_min      4.0560
_cell_volume                     2657.10(14)
_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 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  28.00   1.00    1.00    --  -39.74  77.00-120.00   99
  2  ω   -105.00 -15.00   1.00    1.00    --  -39.74 -37.00 -30.00   90
  3  ω    -62.00  35.00   1.00    1.00    --  -39.74  37.00 150.00   97
  4  ω     58.00 126.00   1.00    1.00    --   39.74 178.00  30.00   68
  5  ω     90.00 126.00   1.00    1.00    --   39.74 178.00-150.00   36
  6  ω     36.00 111.00   1.00    2.00    --  107.19 -61.00 -30.00   75
  7  ω     26.00 101.00   1.00    2.00    --  107.19 -94.00 -30.00   75
  8  ω     98.00 125.00   1.00    2.00    --  107.19 -77.00  90.00   27
  9  ω     96.00 135.00   1.00    2.00    --  107.19 125.00-120.00   39
 10  ω     83.00 178.00   1.00    2.00    --  107.19  45.00 -60.00   95
 11  ω     40.00 116.00   1.00    2.00    --  107.19 -30.00 120.00   76
 12  ω    123.00 177.00   1.00    2.00    --  107.19 125.00 -90.00   54
 13  ω     38.00  65.00   1.00    2.00    --  107.19-125.00 120.00   27
 14  ω     80.00 115.00   1.00    2.00    --  107.19-125.00 120.00   35
 15  ω     97.00 170.00   1.00    2.00    --  107.19 125.00  30.00   73
 16  ω     61.00 121.00   1.00    2.00    --  107.19-125.00 -90.00   60
 17  ω     31.00  70.00   1.00    2.00    --  107.19 -77.00  90.00   39
 18  ω     27.00 159.00   1.00    2.00    --  107.19 -15.00 -90.00  132
;
_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      -0.0664647000
_diffrn_orient_matrix_UB_12      0.0284446000
_diffrn_orient_matrix_UB_13      -0.0836875000
_diffrn_orient_matrix_UB_21      -0.1081497000
_diffrn_orient_matrix_UB_22      0.0007010000
_diffrn_orient_matrix_UB_23      0.0426750000
_diffrn_orient_matrix_UB_31      0.0630459000
_diffrn_orient_matrix_UB_32      0.1002804000
_diffrn_orient_matrix_UB_33      0.0342486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.432
_diffrn_reflns_theta_min         3.923
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51242
_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    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.884
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10311
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+5.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9531
_reflns_number_total             10311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound13
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_database_code               7707408
_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 99.94
_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. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C28(H28), C40(H40), C43(H43), C46(H46)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C36(H36), C38(H38)
3.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 2.044
_oxdiff_exptl_absorpt_empirical_full_min 0.656
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 0.5696(5) 0.2454(3) 0.9539(4) 0.0295(11) Uani 1 1 d . . . . .
C2 C 0.4902(6) 0.1691(4) 0.9021(4) 0.0396(13) Uani 1 1 d . . . . .
H2 H 0.4068 0.1611 0.8813 0.048 Uiso 1 1 calc R . . . .
C3 C 0.5489(6) 0.1060(4) 0.8848(4) 0.0387(14) Uani 1 1 d . . . . .
C4 C 0.6760(7) 0.1457(5) 0.9289(5) 0.0491(16) Uani 1 1 d . . . . .
H4 H 0.7388 0.1192 0.9298 0.059 Uiso 1 1 calc R . . . .
C5 C 0.6889(6) 0.2313(4) 0.9701(4) 0.0406(13) Uani 1 1 d . . . . .
H5 H 0.7616 0.2716 1.0020 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5430(8) 0.3199(4) 1.0035(4) 0.0485(18) Uani 1 1 d . . . . .
C7 C 0.6455(9) 0.4047(4) 1.0276(5) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.7143 0.3929 1.0649 0.095 Uiso 1 1 calc GR . . . .
H7B H 0.6196 0.4487 1.0575 0.095 Uiso 1 1 calc GR . . . .
H7C H 0.6693 0.4275 0.9762 0.095 Uiso 1 1 calc GR . . . .
C8 C 0.5016(8) 0.2847(4) 1.0856(5) 0.0532(19) Uani 1 1 d . . . . .
H8A H 0.4314 0.2320 1.0693 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.4802 0.3308 1.1160 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.5676 0.2692 1.1226 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.4298(8) 0.3421(5) 0.9445(6) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.4501 0.3605 0.8907 0.093 Uiso 1 1 calc GR . . . .
H9B H 0.4109 0.3902 0.9741 0.093 Uiso 1 1 calc GR . . . .
H9C H 0.3596 0.2892 0.9330 0.093 Uiso 1 1 calc GR . . . .
C10 C 0.5000(8) 0.0094(4) 0.8427(4) 0.0503(18) Uani 1 1 d . . . . .
C11 C 0.3898(12) -0.0398(6) 0.8775(8) 0.121(5) Uani 1 1 d . U . . .
H11A H 0.4102 -0.0304 0.9398 0.182 Uiso 1 1 calc GR . . . .
H11B H 0.3672 -0.1033 0.8592 0.182 Uiso 1 1 calc GR . . . .
H11C H 0.3221 -0.0169 0.8558 0.182 Uiso 1 1 calc GR . . . .
C12 C 0.5962(13) -0.0409(6) 0.8604(6) 0.098(4) Uani 1 1 d . . . . .
H12A H 0.6668 -0.0099 0.8388 0.148 Uiso 1 1 calc GR . . . .
H12B H 0.5623 -0.1013 0.8319 0.148 Uiso 1 1 calc GR . . . .
H12C H 0.6204 -0.0431 0.9218 0.148 Uiso 1 1 calc GR . . . .
C13 C 0.4622(7) 0.0107(5) 0.7442(5) 0.0570(19) Uani 1 1 d . . . . .
H13A H 0.4039 0.0444 0.7317 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.4255 -0.0501 0.7170 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.5335 0.0388 0.7221 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.7665(5) 0.2168(3) 0.6675(3) 0.0285(11) Uani 1 1 d . . . . .
C15 C 0.8340(5) 0.3052(4) 0.7074(4) 0.0346(12) Uani 1 1 d . . . . .
H15 H 0.8385 0.3580 0.6805 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8930(5) 0.3017(4) 0.7930(4) 0.0366(13) Uani 1 1 d . . . . .
C17 C 0.8604(6) 0.2105(4) 0.8089(4) 0.0421(14) Uani 1 1 d . . . . .
H17 H 0.8867 0.1882 0.8606 0.051 Uiso 1 1 calc R . . . .
C18 C 0.7814(6) 0.1580(4) 0.7334(4) 0.0382(13) Uani 1 1 d . . . . .
H18 H 0.7451 0.0957 0.7276 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7129(5) 0.1864(4) 0.5724(3) 0.0313(12) Uani 1 1 d . . . . .
C20 C 0.5851(6) 0.1178(4) 0.5557(4) 0.0393(14) Uani 1 1 d . . . . .
H20A H 0.5887 0.0671 0.5879 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.5575 0.0976 0.4949 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.5287 0.1458 0.5739 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.7029(5) 0.2688(4) 0.5226(4) 0.0348(12) Uani 1 1 d . . . . .
H21A H 0.6525 0.2986 0.5464 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.6666 0.2487 0.4624 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.7836 0.3103 0.5280 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.7992(6) 0.1441(4) 0.5358(4) 0.0430(14) Uani 1 1 d . . . . .
H22A H 0.8787 0.1878 0.5437 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.7663 0.1253 0.4750 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.8069 0.0926 0.5657 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.9934(6) 0.3767(5) 0.8539(5) 0.0485(17) Uani 1 1 d . . . . .
C24 C 1.1176(6) 0.3625(5) 0.8491(6) 0.058(2) Uani 1 1 d . . . . .
H24A H 1.1203 0.3051 0.8685 0.087 Uiso 1 1 calc GR . . . .
H24B H 1.1828 0.4099 0.8855 0.087 Uiso 1 1 calc GR . . . .
H24C H 1.1275 0.3638 0.7902 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.9764(7) 0.3795(6) 0.9457(5) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.8994 0.3907 0.9470 0.092 Uiso 1 1 calc GR . . . .
H25B H 1.0424 0.4270 0.9811 0.092 Uiso 1 1 calc GR . . . .
H25C H 0.9765 0.3226 0.9675 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.9956(6) 0.4705(4) 0.8240(5) 0.0530(18) Uani 1 1 d . . . . .
H26A H 1.0138 0.4737 0.7674 0.079 Uiso 1 1 calc GR . . . .
H26B H 1.0577 0.5165 0.8642 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.9168 0.4799 0.8219 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.3935(5) 0.2580(3) 0.6322(4) 0.0302(11) Uani 1 1 d . . . . .
C28 C 0.2629(6) 0.1992(4) 0.6351(5) 0.0490(17) Uani 1 1 d . . . . .
H28 H 0.2061 0.2251 0.5975 0.059 Uiso 1 1 calc R . . . .
C29 C 0.2336(9) 0.2028(6) 0.7196(8) 0.097(4) Uani 1 1 d . . . . .
H29A H 0.2400 0.2649 0.7377 0.116 Uiso 1 1 calc R . . . .
H29B H 0.2948 0.1852 0.7608 0.116 Uiso 1 1 calc R . . . .
C30 C 0.1060(7) 0.1428(5) 0.7243(6) 0.062(2) Uani 1 1 d . . . . .
H30A H 0.0990 0.1417 0.7844 0.074 Uiso 1 1 calc R . . . .
H30B H 0.0437 0.1678 0.6936 0.074 Uiso 1 1 calc R . . . .
C31 C 0.0845(8) 0.0481(5) 0.6848(7) 0.075(3) Uani 1 1 d . . . . .
H31A H 0.1324 0.0186 0.7246 0.090 Uiso 1 1 calc R . . . .
H31B H -0.0016 0.0151 0.6789 0.090 Uiso 1 1 calc R . . . .
C32 C 0.1149(10) 0.0408(6) 0.6018(7) 0.094(4) Uani 1 1 d . . . . .
H32A H 0.0514 0.0535 0.5586 0.113 Uiso 1 1 calc R . . . .
H32B H 0.1128 -0.0213 0.5880 0.113 Uiso 1 1 calc R . . . .
C33 C 0.2380(7) 0.1017(4) 0.5931(5) 0.0482(17) Uani 1 1 d . . . . .
H33A H 0.2399 0.1033 0.5320 0.058 Uiso 1 1 calc R . . . .
H33B H 0.3026 0.0771 0.6206 0.058 Uiso 1 1 calc R . . . .
C34 C 0.2701(5) 0.3071(4) 0.4746(4) 0.0329(12) Uani 1 1 d . . . . .
C35 C 0.1814(5) 0.3505(4) 0.4851(4) 0.0333(12) Uani 1 1 d . . . . .
C36 C 0.0742(6) 0.3343(4) 0.4210(4) 0.0426(14) Uani 1 1 d . . . . .
H36 H 0.0165 0.3636 0.4285 0.051 Uiso 1 1 calc R . . . .
C37 C 0.0505(6) 0.2758(5) 0.3463(4) 0.0481(16) Uani 1 1 d . . . . .
C38 C 0.1385(6) 0.2337(4) 0.3367(4) 0.0413(14) Uani 1 1 d . . . . .
H38 H 0.1240 0.1941 0.2872 0.050 Uiso 1 1 calc R . . . .
C39 C 0.2476(5) 0.2482(4) 0.3981(4) 0.0324(12) Uani 1 1 d . . . . .
C40 C 0.2023(5) 0.4165(4) 0.5646(4) 0.0330(12) Uani 1 1 d . . . . .
H40 H 0.2569 0.3991 0.6120 0.040 Uiso 1 1 calc R . . . .
C41 C 0.0857(6) 0.4160(5) 0.5956(4) 0.0448(15) Uani 1 1 d . . . . .
H41A H 0.0341 0.4395 0.5534 0.067 Uiso 1 1 calc GR . . . .
H41B H 0.1074 0.4530 0.6500 0.067 Uiso 1 1 calc GR . . . .
H41C H 0.0423 0.3551 0.6030 0.067 Uiso 1 1 calc GR . . . .
C42 C 0.2694(7) 0.5123(4) 0.5473(5) 0.0461(16) Uani 1 1 d . . . . .
H42A H 0.3481 0.5134 0.5361 0.069 Uiso 1 1 calc GR . . . .
H42B H 0.2808 0.5539 0.5972 0.069 Uiso 1 1 calc GR . . . .
H42C H 0.2213 0.5295 0.4978 0.069 Uiso 1 1 calc GR . . . .
C43 C -0.0691(8) 0.2562(8) 0.2781(5) 0.072(2) Uani 1 1 d . U . . .
H43 H -0.0858 0.1905 0.2769 0.087 Uiso 1 1 calc R . . . .
C44 C -0.1751(8) 0.2560(9) 0.3079(6) 0.102(4) Uani 1 1 d . U . . .
H44A H -0.1856 0.2149 0.3514 0.153 Uiso 1 1 calc GR . . . .
H44B H -0.2454 0.2373 0.2603 0.153 Uiso 1 1 calc GR . . . .
H44C H -0.1668 0.3159 0.3323 0.153 Uiso 1 1 calc GR . . . .
C45 C -0.0601(9) 0.2567(10) 0.1912(6) 0.104(4) Uani 1 1 d . U . . .
H45A H -0.0136 0.3159 0.1815 0.156 Uiso 1 1 calc GR . . . .
H45B H -0.1410 0.2411 0.1545 0.156 Uiso 1 1 calc GR . . . .
H45C H -0.0194 0.2134 0.1778 0.156 Uiso 1 1 calc GR . . . .
C46 C 0.3414(5) 0.2018(4) 0.3813(4) 0.0345(12) Uani 1 1 d . . . . .
H46 H 0.3929 0.1997 0.4380 0.041 Uiso 1 1 calc R . . . .
C47 C 0.2849(6) 0.1034(4) 0.3393(5) 0.0457(15) Uani 1 1 d . . . . .
H47A H 0.2330 0.0692 0.3740 0.069 Uiso 1 1 calc GR . . . .
H47B H 0.3496 0.0769 0.3355 0.069 Uiso 1 1 calc GR . . . .
H47C H 0.2371 0.1027 0.2821 0.069 Uiso 1 1 calc GR . . . .
C48 C 0.4260(6) 0.2578(4) 0.3284(5) 0.0431(14) Uani 1 1 d . . . . .
H48A H 0.3783 0.2632 0.2730 0.065 Uiso 1 1 calc GR . . . .
H48B H 0.4863 0.2284 0.3202 0.065 Uiso 1 1 calc GR . . . .
H48C H 0.4667 0.3169 0.3588 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.7377(6) 0.5918(4) 0.8549(4) 0.0374(13) Uani 1 1 d . . . . .
H49A H 0.8244 0.5992 0.8646 0.056 Uiso 1 1 calc GR . . . .
H49B H 0.7122 0.5855 0.9091 0.056 Uiso 1 1 calc GR . . . .
H49C H 0.7207 0.6438 0.8306 0.056 Uiso 1 1 calc GR . . . .
C50 C 0.7036(6) 0.5093(4) 0.6808(4) 0.0358(13) Uani 1 1 d . . . . .
H50A H 0.6895 0.5637 0.6602 0.054 Uiso 1 1 calc GR . . . .
H50B H 0.6577 0.4588 0.6387 0.054 Uiso 1 1 calc GR . . . .
H50C H 0.7897 0.5147 0.6899 0.054 Uiso 1 1 calc GR . . . .
C51 C 0.4964(6) 0.4865(4) 0.7599(4) 0.0343(12) Uani 1 1 d . . . . .
H51A H 0.4694 0.4849 0.8136 0.051 Uiso 1 1 calc GR . . . .
H51B H 0.4492 0.4327 0.7222 0.051 Uiso 1 1 calc GR . . . .
H51C H 0.4851 0.5387 0.7327 0.051 Uiso 1 1 calc GR . . . .
N1 N 0.4905(5) 0.2548(3) 0.6951(3) 0.0321(10) Uani 1 1 d . . . . .
O1 O 0.6786(4) 0.4096(2) 0.8209(2) 0.0318(8) Uani 1 1 d . . . . .
P1 P 0.41947(13) 0.33112(9) 0.55341(9) 0.0316(3) Uani 1 1 d . . . . .
P2 P 0.65513(14) 0.49221(8) 0.78091(9) 0.0291(3) Uani 1 1 d . . . . .
U1 U 0.63547(2) 0.25222(2) 0.79009(2) 0.02740(7) 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 105.9(5) . . ?
C2 C1 C6 130.5(6) . . ?
C2 C1 U1 73.8(3) . . ?
C5 C1 C6 122.2(6) . . ?
C5 C1 U1 75.4(3) . . ?
C6 C1 U1 126.4(4) . . ?
C1 C2 H2 123.7 . . ?
C1 C2 U1 77.7(3) . . ?
C3 C2 C1 112.6(6) . . ?
C3 C2 H2 123.7 . . ?
C3 C2 U1 77.1(4) . . ?
U1 C2 H2 113.2 . . ?
C2 C3 C4 105.1(5) . . ?
C2 C3 C10 132.0(7) . . ?
C2 C3 U1 74.4(3) . . ?
C4 C3 C10 122.3(6) . . ?
C4 C3 U1 75.9(4) . . ?
C10 C3 U1 121.6(4) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 U1 74.6(4) . . ?
C5 C4 C3 108.6(6) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 75.6(4) . . ?
U1 C4 H4 116.2 . . ?
C1 C5 H5 126.1 . . ?
C1 C5 U1 75.3(3) . . ?
C4 C5 C1 107.7(6) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 U1 75.7(4) . . ?
U1 C5 H5 115.1 . . ?
C1 C6 C8 109.0(5) . . ?
C1 C6 C9 107.3(6) . . ?
C7 C6 C1 115.3(6) . . ?
C7 C6 C8 109.7(6) . . ?
C7 C6 C9 108.3(6) . . ?
C8 C6 C9 107.0(6) . . ?
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 C12 112.0(7) . . ?
C3 C10 C13 108.6(5) . . ?
C11 C10 C3 109.0(6) . . ?
C11 C10 C12 108.9(8) . . ?
C11 C10 C13 110.1(8) . . ?
C12 C10 C13 108.2(6) . . ?
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 105.4(5) . . ?
C15 C14 C19 128.3(5) . . ?
C15 C14 U1 75.4(3) . . ?
C18 C14 C19 125.1(5) . . ?
C18 C14 U1 73.5(3) . . ?
C19 C14 U1 125.6(4) . . ?
C14 C15 H15 124.8 . . ?
C14 C15 U1 75.4(3) . . ?
C16 C15 C14 110.4(5) . . ?
C16 C15 H15 124.8 . . ?
C16 C15 U1 77.5(3) . . ?
U1 C15 H15 114.2 . . ?
C15 C16 C17 106.9(5) . . ?
C15 C16 C23 128.2(6) . . ?
C15 C16 U1 73.9(3) . . ?
C17 C16 C23 123.9(6) . . ?
C17 C16 U1 74.3(4) . . ?
C23 C16 U1 126.1(4) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.8(6) . . ?
C16 C17 U1 77.1(4) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 U1 73.3(4) . . ?
U1 C17 H17 116.0 . . ?
C14 C18 H18 125.8 . . ?
C14 C18 U1 76.9(3) . . ?
C17 C18 C14 108.4(5) . . ?
C17 C18 H18 125.8 . . ?
C17 C18 U1 77.5(4) . . ?
U1 C18 H18 112.2 . . ?
C14 C19 C20 112.8(5) . . ?
C14 C19 C21 110.0(4) . . ?
C14 C19 C22 108.9(5) . . ?
C20 C19 C21 108.2(5) . . ?
C22 C19 C20 109.1(5) . . ?
C22 C19 C21 107.8(5) . . ?
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(5) . . ?
C16 C23 C26 111.1(6) . . ?
C24 C23 C26 107.1(6) . . ?
C25 C23 C16 113.0(6) . . ?
C25 C23 C24 111.3(7) . . ?
C25 C23 C26 106.6(6) . . ?
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 121.9(5) . . ?
N1 C27 C28 119.1(5) . . ?
N1 C27 P1 119.0(4) . . ?
C27 C28 H28 105.8 . . ?
C27 C28 C33 110.7(6) . . ?
C29 C28 C27 114.3(6) . . ?
C29 C28 H28 105.8 . . ?
C29 C28 C33 113.6(6) . . ?
C33 C28 H28 105.8 . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C28 C29 C30 115.0(8) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.6(6) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.5(8) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C31 C32 C33 116.5(7) . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C28 C33 H33A 109.3 . . ?
C28 C33 H33B 109.3 . . ?
C32 C33 C28 111.7(6) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C39 118.6(5) . . ?
C35 C34 P1 122.1(4) . . ?
C39 C34 P1 119.2(4) . . ?
C34 C35 C40 120.9(5) . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 C40 119.5(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.3(6) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C43 121.7(7) . . ?
C38 C37 C36 117.6(6) . . ?
C38 C37 C43 120.7(6) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.5(6) . . ?
C39 C38 H38 118.7 . . ?
C34 C39 C46 121.3(5) . . ?
C38 C39 C34 119.4(5) . . ?
C38 C39 C46 119.3(5) . . ?
C35 C40 H40 107.3 . . ?
C35 C40 C41 114.4(5) . . ?
C35 C40 C42 109.7(5) . . ?
C41 C40 H40 107.3 . . ?
C41 C40 C42 110.4(5) . . ?
C42 C40 H40 107.3 . . ?
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 . . ?
C37 C43 H43 93.5 . . ?
C44 C43 C37 116.9(7) . . ?
C44 C43 H43 93.5 . . ?
C45 C43 C37 117.2(8) . . ?
C45 C43 H43 93.5 . . ?
C45 C43 C44 124.8(9) . . ?
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 106.9 . . ?
C39 C46 C47 114.3(5) . . ?
C39 C46 C48 110.7(5) . . ?
C47 C46 H46 106.9 . . ?
C48 C46 H46 106.9 . . ?
C48 C46 C47 110.9(5) . . ?
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 178.9(4) . . ?
P2 O1 U1 141.7(2) . . ?
C27 P1 C34 105.9(3) . . ?
C50 P2 C49 107.3(3) . . ?
C51 P2 C49 107.3(3) . . ?
C51 P2 C50 107.0(3) . . ?
O1 P2 C49 109.4(3) . . ?
O1 P2 C50 113.5(3) . . ?
O1 P2 C51 112.1(2) . . ?
C1 U1 C4 47.68(18) . . ?
C1 U1 C5 29.29(17) . . ?
C1 U1 C16 116.36(17) . . ?
C2 U1 C1 28.51(16) . . ?
C2 U1 C3 28.52(18) . . ?
C2 U1 C4 47.0(2) . . ?
C2 U1 C5 47.18(18) . . ?
C2 U1 C14 142.66(17) . . ?
C2 U1 C15 160.7(2) . . ?
C2 U1 C16 134.45(19) . . ?
C2 U1 C17 113.63(19) . . ?
C3 U1 C1 48.03(15) . . ?
C3 U1 C4 29.5(2) . . ?
C3 U1 C5 48.25(18) . . ?
C3 U1 C16 115.5(2) . . ?
C4 U1 C16 88.9(2) . . ?
C5 U1 C4 28.67(19) . . ?
C5 U1 C16 89.37(19) . . ?
C14 U1 C1 154.64(17) . . ?
C14 U1 C3 115.05(16) . . ?
C14 U1 C4 107.62(18) . . ?
C14 U1 C5 126.38(17) . . ?
C14 U1 C16 48.17(16) . . ?
C14 U1 C17 48.22(17) . . ?
C15 U1 C1 144.04(17) . . ?
C15 U1 C3 134.36(19) . . ?
C15 U1 C4 113.8(2) . . ?
C15 U1 C5 117.94(19) . . ?
C15 U1 C14 29.23(15) . . ?
C15 U1 C16 28.57(18) . . ?
C15 U1 C17 47.09(19) . . ?
C17 U1 C1 107.76(18) . . ?
C17 U1 C3 89.21(19) . . ?
C17 U1 C4 66.9(2) . . ?
C17 U1 C5 78.56(19) . . ?
C17 U1 C16 28.56(18) . . ?
C18 U1 C1 125.55(17) . . ?
C18 U1 C2 116.70(18) . . ?
C18 U1 C3 88.19(18) . . ?
C18 U1 C4 78.05(19) . . ?
C18 U1 C5 99.53(18) . . ?
C18 U1 C14 29.64(16) . . ?
C18 U1 C15 47.87(17) . . ?
C18 U1 C16 47.92(16) . . ?
C18 U1 C17 29.19(17) . . ?
N1 U1 C1 110.49(18) . . ?
N1 U1 C2 94.61(19) . . ?
N1 U1 C3 106.67(19) . . ?
N1 U1 C4 136.2(2) . . ?
N1 U1 C5 139.31(18) . . ?
N1 U1 C14 91.73(17) . . ?
N1 U1 C15 102.30(19) . . ?
N1 U1 C16 130.67(19) . . ?
N1 U1 C17 139.51(18) . . ?
N1 U1 C18 112.52(18) . . ?
N1 U1 O1 88.43(15) . . ?
O1 U1 C1 83.89(13) . . ?
O1 U1 C2 107.30(16) . . ?
O1 U1 C3 131.92(14) . . ?
O1 U1 C4 119.12(17) . . ?
O1 U1 C5 90.84(16) . . ?
O1 U1 C14 109.63(14) . . ?
O1 U1 C15 82.62(15) . . ?
O1 U1 C16 82.13(15) . . ?
O1 U1 C17 108.54(16) . . ?
O1 U1 C18 128.35(16) . . ?
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 1.387(8) . ?
C1 C5 1.437(9) . ?
C1 C6 1.503(8) . ?
C1 U1 2.840(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(9) . ?
C2 U1 2.791(6) . ?
C3 C4 1.445(10) . ?
C3 C10 1.514(8) . ?
C3 U1 2.825(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(9) . ?
C4 U1 2.843(7) . ?
C5 H5 0.9300 . ?
C5 U1 2.841(7) . ?
C6 C7 1.479(10) . ?
C6 C8 1.540(8) . ?
C6 C9 1.584(11) . ?
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 1.513(11) . ?
C10 C12 1.521(13) . ?
C10 C13 1.534(10) . ?
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(7) . ?
C14 C18 1.429(8) . ?
C14 C19 1.507(7) . ?
C14 U1 2.814(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(9) . ?
C15 U1 2.814(5) . ?
C16 C17 1.403(9) . ?
C16 C23 1.528(8) . ?
C16 U1 2.860(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(8) . ?
C17 U1 2.824(7) . ?
C18 H18 0.9300 . ?
C18 U1 2.770(6) . ?
C19 C20 1.528(8) . ?
C19 C21 1.547(8) . ?
C19 C22 1.527(8) . ?
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 1.534(9) . ?
C23 C25 1.502(10) . ?
C23 C26 1.541(11) . ?
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 1.545(8) . ?
C27 N1 1.360(7) . ?
C27 P1 1.732(6) . ?
C28 H28 0.9800 . ?
C28 C29 1.444(12) . ?
C28 C33 1.548(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.530(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.503(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.432(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.510(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.410(8) . ?
C34 C39 1.417(8) . ?
C34 P1 1.854(6) . ?
C35 C36 1.392(9) . ?
C35 C40 1.521(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(9) . ?
C37 C38 1.384(9) . ?
C37 C43 1.525(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(8) . ?
C39 C46 1.520(8) . ?
C40 H40 0.9800 . ?
C40 C41 1.525(8) . ?
C40 C42 1.533(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.401(12) . ?
C43 C45 1.398(12) . ?
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 1.541(8) . ?
C46 C48 1.525(8) . ?
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 1.800(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 P2 1.787(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.782(6) . ?
N1 U1 2.031(5) . ?
O1 P2 1.518(4) . ?
O1 U1 2.354(3) . ?
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 -0.3(7) . . . . ?
C1 C2 C3 C10 170.6(6) . . . . ?
C1 C2 C3 U1 -70.6(4) . . . . ?
C2 C1 C5 C4 -1.4(7) . . . . ?
C2 C1 C5 U1 68.0(4) . . . . ?
C2 C1 C6 C7 -160.5(7) . . . . ?
C2 C1 C6 C8 75.7(9) . . . . ?
C2 C1 C6 C9 -39.8(8) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C2 C3 C4 U1 -69.2(4) . . . . ?
C2 C3 C10 C11 -43.4(12) . . . . ?
C2 C3 C10 C12 -164.0(7) . . . . ?
C2 C3 C10 C13 76.5(9) . . . . ?
C3 C4 C5 C1 1.2(8) . . . . ?
C3 C4 C5 U1 -67.9(5) . . . . ?
C4 C3 C10 C11 126.2(9) . . . . ?
C4 C3 C10 C12 5.6(9) . . . . ?
C4 C3 C10 C13 -113.9(8) . . . . ?
C5 C1 C2 C3 1.1(7) . . . . ?
C5 C1 C2 U1 -69.2(4) . . . . ?
C5 C1 C6 C7 35.0(9) . . . . ?
C5 C1 C6 C8 -88.8(7) . . . . ?
C5 C1 C6 C9 155.7(6) . . . . ?
C6 C1 C2 C3 -165.4(6) . . . . ?
C6 C1 C2 U1 124.4(6) . . . . ?
C6 C1 C5 C4 166.4(6) . . . . ?
C6 C1 C5 U1 -124.1(5) . . . . ?
C10 C3 C4 C5 -172.6(6) . . . . ?
C10 C3 C4 U1 118.8(6) . . . . ?
C14 C15 C16 C17 -1.5(7) . . . . ?
C14 C15 C16 C23 167.3(5) . . . . ?
C14 C15 C16 U1 -69.0(4) . . . . ?
C15 C14 C18 C17 -2.6(7) . . . . ?
C15 C14 C18 U1 69.2(4) . . . . ?
C15 C14 C19 C20 -139.2(6) . . . . ?
C15 C14 C19 C21 -18.4(8) . . . . ?
C15 C14 C19 C22 99.5(7) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C15 C16 C17 U1 -67.2(4) . . . . ?
C15 C16 C23 C24 -96.9(8) . . . . ?
C15 C16 C23 C25 139.8(7) . . . . ?
C15 C16 C23 C26 20.0(9) . . . . ?
C16 C17 C18 C14 1.8(7) . . . . ?
C16 C17 C18 U1 -69.6(5) . . . . ?
C17 C16 C23 C24 70.2(8) . . . . ?
C17 C16 C23 C25 -53.1(9) . . . . ?
C17 C16 C23 C26 -172.9(6) . . . . ?
C18 C14 C15 C16 2.6(6) . . . . ?
C18 C14 C15 U1 -67.9(4) . . . . ?
C18 C14 C19 C20 55.0(8) . . . . ?
C18 C14 C19 C21 175.8(5) . . . . ?
C18 C14 C19 C22 -66.3(7) . . . . ?
C19 C14 C15 C16 -165.4(5) . . . . ?
C19 C14 C15 U1 124.1(6) . . . . ?
C19 C14 C18 C17 165.8(5) . . . . ?
C19 C14 C18 U1 -122.3(5) . . . . ?
C23 C16 C17 C18 -169.6(6) . . . . ?
C23 C16 C17 U1 123.3(5) . . . . ?
C27 C28 C29 C30 -178.3(7) . . . . ?
C27 C28 C33 C32 175.3(7) . . . . ?
C28 C27 P1 C34 -8.2(5) . . . . ?
C28 C29 C30 C31 50.0(13) . . . . ?
C29 C28 C33 C32 45.1(11) . . . . ?
C29 C30 C31 C32 -47.7(14) . . . . ?
C30 C31 C32 C33 47.1(15) . . . . ?
C31 C32 C33 C28 -43.9(14) . . . . ?
C33 C28 C29 C30 -50.0(12) . . . . ?
C34 C35 C36 C37 0.5(10) . . . . ?
C34 C35 C40 C41 -146.2(6) . . . . ?
C34 C35 C40 C42 89.0(7) . . . . ?
C34 C39 C46 C47 141.2(6) . . . . ?
C34 C39 C46 C48 -92.8(7) . . . . ?
C35 C34 C39 C38 -1.0(9) . . . . ?
C35 C34 C39 C46 177.9(5) . . . . ?
C35 C34 P1 C27 87.7(5) . . . . ?
C35 C36 C37 C38 -0.5(11) . . . . ?
C35 C36 C37 C43 178.0(7) . . . . ?
C36 C35 C40 C41 35.2(8) . . . . ?
C36 C35 C40 C42 -89.6(7) . . . . ?
C36 C37 C38 C39 -0.2(11) . . . . ?
C36 C37 C43 C44 -33.2(15) . . . . ?
C36 C37 C43 C45 135.3(11) . . . . ?
C37 C38 C39 C34 1.0(10) . . . . ?
C37 C38 C39 C46 -178.0(6) . . . . ?
C38 C37 C43 C44 145.2(10) . . . . ?
C38 C37 C43 C45 -46.3(15) . . . . ?
C38 C39 C46 C47 -39.9(8) . . . . ?
C38 C39 C46 C48 86.1(7) . . . . ?
C39 C34 C35 C36 0.3(8) . . . . ?
C39 C34 C35 C40 -178.3(5) . . . . ?
C39 C34 P1 C27 -96.8(5) . . . . ?
C40 C35 C36 C37 179.1(6) . . . . ?
C43 C37 C38 C39 -178.7(7) . . . . ?
N1 C27 C28 C29 46.2(9) . . . . ?
N1 C27 C28 C33 -83.6(7) . . . . ?
N1 C27 P1 C34 174.2(4) . . . . ?
P1 C27 C28 C29 -131.4(7) . . . . ?
P1 C27 C28 C33 98.8(6) . . . . ?
P1 C34 C35 C36 175.9(5) . . . . ?
P1 C34 C35 C40 -2.7(8) . . . . ?
P1 C34 C39 C38 -176.7(5) . . . . ?
P1 C34 C39 C46 2.3(8) . . . . ?
U1 C1 C2 C3 70.2(5) . . . . ?
U1 C1 C5 C4 -69.4(5) . . . . ?
U1 C1 C6 C7 -60.5(8) . . . . ?
U1 C1 C6 C8 175.8(5) . . . . ?
U1 C1 C6 C9 60.3(6) . . . . ?
U1 C2 C3 C4 70.3(4) . . . . ?
U1 C2 C3 C10 -118.8(7) . . . . ?
U1 C3 C4 C5 68.6(5) . . . . ?
U1 C3 C10 C11 -140.9(8) . . . . ?
U1 C3 C10 C12 98.6(7) . . . . ?
U1 C3 C10 C13 -20.9(8) . . . . ?
U1 C4 C5 C1 69.1(4) . . . . ?
U1 C14 C15 C16 70.5(4) . . . . ?
U1 C14 C18 C17 -71.9(5) . . . . ?
U1 C14 C19 C20 -39.4(6) . . . . ?
U1 C14 C19 C21 81.4(5) . . . . ?
U1 C14 C19 C22 -160.7(4) . . . . ?
U1 C15 C16 C17 67.5(4) . . . . ?
U1 C15 C16 C23 -123.6(6) . . . . ?
U1 C16 C17 C18 67.0(5) . . . . ?
U1 C16 C23 C24 165.2(5) . . . . ?
U1 C16 C23 C25 41.9(9) . . . . ?
U1 C16 C23 C26 -77.9(7) . . . . ?
U1 C17 C18 C14 71.4(4) . . . . ?
U1 O1 P2 C49 -176.2(4) . . . . ?
U1 O1 P2 C50 -56.4(5) . . . . ?
U1 O1 P2 C51 64.9(4) . . . . ?
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 0.000 265.5 50.0 ?
2 0.283 0.583 0.762 25.3 0.0 ?
3 0.717 0.417 0.238 25.3 0.0 ?
