#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707409.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_7707409
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         'C58 H85 N O P2 U'
_chemical_formula_sum            'C58 H85 N O P2 U'
_chemical_formula_weight         1112.23
_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             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                101.398(2)
_cell_angle_beta                 105.080(2)
_cell_angle_gamma                93.693(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2617(3)
_cell_length_b                   12.8896(3)
_cell_length_c                   20.1027(5)
_cell_measurement_reflns_used    13919
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.8920
_cell_measurement_theta_min      4.0930
_cell_volume                     2741.27(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -14.00   1.00    1.00    --  -41.49 -57.00  90.00   97
  2  ω    -42.00  33.00   1.00    1.00    --  -41.49  37.00  30.00   75
  3  ω    -63.00  31.00   1.00    1.00    --  -41.49  57.00-120.00   94
  4  ω     17.00  50.00   1.00    1.00    --   41.49  37.00   0.00   33
  5  ω     46.00  97.00   1.00    1.00    --   41.49-125.00  60.00   51
  6  ω    110.00 170.00   1.00    1.00    --  104.69 125.00-150.00   60
  7  ω     77.00 178.00   1.00    1.00    --  104.69  30.00 -30.00  101
  8  ω     33.00  92.00   1.00    1.00    --  104.69 -61.00 -60.00   59
  9  ω     40.00  65.00   1.00    1.00    --  104.69 -45.00  90.00   25
 10  ω    118.00 145.00   1.00    1.00    --  104.69 125.00  60.00   27
 11  ω     93.00 120.00   1.00    1.00    --  104.69 -45.00  90.00   27
 12  ω     76.00 103.00   1.00    1.00    --  104.69 -94.00   0.00   27
 13  ω     89.00 117.00   1.00    1.00    --  104.69-125.00 150.00   28
 14  ω     35.00 132.00   1.00    1.00    --  104.69 -30.00 -60.00   97
 15  ω     97.00 142.00   1.00    1.00    --  104.69 125.00-120.00   45
 16  ω     51.00 118.00   1.00    1.00    --  104.69-125.00 -90.00   67
 17  ω    146.00 173.00   1.00    1.00    --  104.69 125.00-120.00   27
 18  ω     27.00 109.00   1.00    1.00    --  104.69 -94.00 -90.00   82
 19  ω     98.00 123.00   1.00    1.00    --  104.69 -61.00 -60.00   25
 20  ω     25.00  81.00   1.00    1.00    --  104.69 -94.00-180.00   56
 21  ω     23.00 118.00   1.00    1.00    --  104.69 -15.00 150.00   95
;
_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      0.1128183000
_diffrn_orient_matrix_UB_12      -0.0481552000
_diffrn_orient_matrix_UB_13      -0.0175985000
_diffrn_orient_matrix_UB_21      0.0868184000
_diffrn_orient_matrix_UB_22      0.0772474000
_diffrn_orient_matrix_UB_23      0.0656639000
_diffrn_orient_matrix_UB_31      -0.0105733000
_diffrn_orient_matrix_UB_32      -0.0824953000
_diffrn_orient_matrix_UB_33      0.0447867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_min         3.770
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.628
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0293
_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)+(0.0474P)²+0.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10110
_reflns_number_total             10521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound16
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_database_code               7707409
_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.
;
_shelx_estimated_absorpt_t_max   0.262
_shelx_estimated_absorpt_t_min   0.262
_reflns_odcompleteness_completeness 99.93
_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:
 C28(H28), C47(H47), C50(H50), C53(H53)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C43(H43), C45(H45)
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), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.737
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 0.3106(3) 0.1140(3) 0.83333(17) 0.0164(7) Uani 1 1 d . . . . .
C2 C 0.4152(3) 0.0599(3) 0.83086(18) 0.0183(7) Uani 1 1 d . . . . .
H2 H 0.4133 -0.0137 0.8184 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5234(3) 0.1339(3) 0.85003(18) 0.0182(7) Uani 1 1 d . . . . .
C4 C 0.4831(3) 0.2360(3) 0.86066(18) 0.0181(7) Uani 1 1 d . . . . .
H4 H 0.5338 0.3004 0.8723 0.022 Uiso 1 1 calc R . . . .
C5 C 0.3542(3) 0.2249(3) 0.85095(17) 0.0177(7) Uani 1 1 d . . . . .
H5 H 0.3058 0.2803 0.8553 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1861(4) 0.0644(3) 0.8367(2) 0.0211(8) Uani 1 1 d . . . . .
C7 C 0.0752(4) 0.0996(3) 0.7864(2) 0.0270(8) Uani 1 1 d . . . . .
H7A H 0.0855 0.1759 0.7935 0.040 Uiso 1 1 calc GR . . . .
H7B H -0.0001 0.0768 0.7961 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.0715 0.0681 0.7383 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.1795(4) 0.1019(3) 0.9130(2) 0.0291(9) Uani 1 1 d . . . . .
H8A H 0.2490 0.0819 0.9450 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.1040 0.0692 0.9179 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.1813 0.1780 0.9240 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.1760(4) -0.0576(3) 0.8195(2) 0.0262(8) Uani 1 1 d . . . . .
H9A H 0.1938 -0.0820 0.7752 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.0936 -0.0868 0.8163 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.2344 -0.0806 0.8562 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.6557(3) 0.1046(3) 0.8696(2) 0.0210(8) Uani 1 1 d . . . . .
C11 C 0.6764(4) 0.0699(4) 0.9400(2) 0.0355(10) Uani 1 1 d . . . . .
H11A H 0.6673 0.1280 0.9757 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.7583 0.0497 0.9536 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.6165 0.0102 0.9347 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.6768(4) 0.0139(4) 0.8141(2) 0.0374(10) Uani 1 1 d . . . . .
H12A H 0.6236 -0.0493 0.8108 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.7617 0.0006 0.8275 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.6583 0.0334 0.7692 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.7509(4) 0.1993(4) 0.8792(3) 0.0351(10) Uani 1 1 d . . . . .
H13A H 0.7392 0.2218 0.8354 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.8327 0.1790 0.8933 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.7410 0.2569 0.9149 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.3178(4) -0.0154(3) 0.61570(19) 0.0234(8) Uani 1 1 d . . . . .
C15 C 0.3215(4) 0.0631(3) 0.57557(18) 0.0216(7) Uani 1 1 d . . . . .
H15 H 0.3799 0.0730 0.5514 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2220(3) 0.1238(3) 0.57817(18) 0.0185(7) Uani 1 1 d . . . . .
C17 C 0.1616(3) 0.0866(3) 0.62341(18) 0.0202(7) Uani 1 1 d . . . . .
H17 H 0.0948 0.1144 0.6366 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2188(4) 0.0003(3) 0.64564(19) 0.0233(8) Uani 1 1 d . . . . .
H18 H 0.1951 -0.0394 0.6750 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3844(5) -0.1136(3) 0.6110(2) 0.0323(10) Uani 1 1 d . . . . .
C20 C 0.5147(6) -0.0886(4) 0.6036(3) 0.0535(16) Uani 1 1 d . . . . .
H20A H 0.5088 -0.0616 0.5617 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.5543 -0.1525 0.6001 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.5627 -0.0361 0.6442 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.3952(5) -0.1642(3) 0.6750(2) 0.0307(9) Uani 1 1 d . . . . .
H21A H 0.4374 -0.1125 0.7175 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.4410 -0.2242 0.6705 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.3138 -0.1875 0.6772 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.3032(7) -0.1957(4) 0.5445(3) 0.0615(19) Uani 1 1 d . . . . .
H22A H 0.2222 -0.2107 0.5500 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.3410 -0.2603 0.5390 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.2964 -0.1666 0.5034 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.1734(4) 0.1946(3) 0.52728(19) 0.0214(7) Uani 1 1 d . . . . .
C24 C 0.1049(5) 0.1190(3) 0.4568(2) 0.0371(11) Uani 1 1 d . . . . .
H24A H 0.1617 0.0753 0.4401 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.0711 0.1599 0.4228 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.0391 0.0744 0.4632 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.0838(4) 0.2644(4) 0.5535(2) 0.0308(9) Uani 1 1 d . . . . .
H25A H 0.0141 0.2201 0.5562 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.0556 0.3095 0.5213 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.1250 0.3078 0.5995 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.2785(4) 0.2646(3) 0.5166(2) 0.0262(8) Uani 1 1 d . . . . .
H26A H 0.3216 0.3124 0.5607 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.2450 0.3050 0.4824 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.3351 0.2203 0.5002 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.2715(3) 0.4101(3) 0.73706(16) 0.0143(6) Uani 1 1 d . . . . .
C28 C 0.3226(3) 0.5265(3) 0.74363(17) 0.0138(6) Uani 1 1 d . . . . .
H28 H 0.2494 0.5622 0.7281 0.017 Uiso 1 1 calc R . . . .
C29 C 0.3852(3) 0.5862(3) 0.81897(18) 0.0163(7) Uani 1 1 d . . . . .
C30 C 0.3797(4) 0.6958(3) 0.83686(19) 0.0240(8) Uani 1 1 d . . . . .
H30 H 0.3346 0.7289 0.8030 0.029 Uiso 1 1 calc R . . . .
C31 C 0.4400(4) 0.7566(3) 0.9038(2) 0.0298(9) Uani 1 1 d . . . . .
H31 H 0.4361 0.8296 0.9143 0.036 Uiso 1 1 calc R . . . .
C32 C 0.5063(4) 0.7077(3) 0.9554(2) 0.0273(8) Uani 1 1 d . . . . .
H32 H 0.5473 0.7476 1.0004 0.033 Uiso 1 1 calc R . . . .
C33 C 0.5103(4) 0.5995(3) 0.9385(2) 0.0255(8) Uani 1 1 d . . . . .
H33 H 0.5534 0.5664 0.9729 0.031 Uiso 1 1 calc R . . . .
C34 C 0.4509(4) 0.5382(3) 0.8709(2) 0.0213(7) Uani 1 1 d . . . . .
H34 H 0.4553 0.4652 0.8607 0.026 Uiso 1 1 calc R . . . .
C35 C 0.4013(3) 0.5409(2) 0.69386(18) 0.0152(6) Uani 1 1 d . . . . .
C36 C 0.5265(4) 0.5766(3) 0.7178(2) 0.0218(7) Uani 1 1 d . . . . .
H36 H 0.5674 0.5862 0.7656 0.026 Uiso 1 1 calc R . . . .
C37 C 0.5929(4) 0.5984(3) 0.6710(2) 0.0279(8) Uani 1 1 d . . . . .
H37 H 0.6771 0.6228 0.6880 0.034 Uiso 1 1 calc R . . . .
C38 C 0.5339(4) 0.5840(3) 0.5996(2) 0.0246(8) Uani 1 1 d . . . . .
H38 H 0.5776 0.5994 0.5687 0.030 Uiso 1 1 calc R . . . .
C39 C 0.4091(4) 0.5465(3) 0.57510(19) 0.0220(8) Uani 1 1 d . . . . .
H39 H 0.3689 0.5351 0.5271 0.026 Uiso 1 1 calc R . . . .
C40 C 0.3433(3) 0.5258(3) 0.62157(18) 0.0181(7) Uani 1 1 d . . . . .
H40 H 0.2591 0.5014 0.6043 0.022 Uiso 1 1 calc R . . . .
C41 C 0.0725(3) 0.5105(3) 0.78074(19) 0.0173(7) Uani 1 1 d . . . . .
C42 C 0.0764(3) 0.5375(3) 0.85313(19) 0.0199(7) Uani 1 1 d . . . . .
C43 C 0.0188(4) 0.6234(3) 0.8778(2) 0.0231(8) Uani 1 1 d . . . . .
H43 H 0.0193 0.6388 0.9251 0.028 Uiso 1 1 calc R . . . .
C44 C -0.0395(3) 0.6870(3) 0.8339(2) 0.0211(7) Uani 1 1 d . . . . .
C45 C -0.0395(3) 0.6623(3) 0.7636(2) 0.0208(7) Uani 1 1 d . . . . .
H45 H -0.0771 0.7047 0.7338 0.025 Uiso 1 1 calc R . . . .
C46 C 0.0157(3) 0.5751(3) 0.73601(19) 0.0187(7) Uani 1 1 d . . . . .
C47 C 0.1391(4) 0.4731(3) 0.9050(2) 0.0253(8) Uani 1 1 d . . . . .
H47 H 0.2002 0.4362 0.8855 0.030 Uiso 1 1 calc R . . . .
C48 C 0.0447(4) 0.3875(4) 0.9121(2) 0.0347(10) Uani 1 1 d . . . . .
H48A H -0.0213 0.4209 0.9264 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.0848 0.3503 0.9470 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.0114 0.3380 0.8675 0.052 Uiso 1 1 calc GR . . . .
C49 C 0.2085(4) 0.5427(4) 0.9777(2) 0.0368(10) Uani 1 1 d . . . . .
H49A H 0.2637 0.5982 0.9721 0.055 Uiso 1 1 calc GR . . . .
H49B H 0.2552 0.4996 1.0062 0.055 Uiso 1 1 calc GR . . . .
H49C H 0.1499 0.5739 1.0003 0.055 Uiso 1 1 calc GR . . . .
C50 C -0.1003(4) 0.7807(3) 0.8637(2) 0.0267(8) Uani 1 1 d . . . . .
H50 H -0.1168 0.8255 0.8290 0.032 Uiso 1 1 calc R . . . .
C51 C -0.2232(4) 0.7444(4) 0.8743(3) 0.0513(15) Uani 1 1 d . . . . .
H51A H -0.2817 0.7149 0.8292 0.077 Uiso 1 1 calc GR . . . .
H51B H -0.2538 0.8042 0.8985 0.077 Uiso 1 1 calc GR . . . .
H51C H -0.2122 0.6912 0.9020 0.077 Uiso 1 1 calc GR . . . .
C52 C -0.0183(4) 0.8499(3) 0.9327(2) 0.0288(9) Uani 1 1 d . . . . .
H52A H -0.0098 0.8111 0.9695 0.043 Uiso 1 1 calc GR . . . .
H52B H -0.0553 0.9135 0.9449 0.043 Uiso 1 1 calc GR . . . .
H52C H 0.0619 0.8689 0.9272 0.043 Uiso 1 1 calc GR . . . .
C53 C 0.0128(3) 0.5533(3) 0.65797(19) 0.0193(7) Uani 1 1 d . . . . .
H53 H 0.0713 0.5016 0.6515 0.023 Uiso 1 1 calc R . . . .
C54 C -0.1136(4) 0.5021(4) 0.6098(2) 0.0363(10) Uani 1 1 d . . . . .
H54A H -0.1342 0.4350 0.6205 0.055 Uiso 1 1 calc GR . . . .
H54B H -0.1118 0.4908 0.5614 0.055 Uiso 1 1 calc GR . . . .
H54C H -0.1748 0.5483 0.6170 0.055 Uiso 1 1 calc GR . . . .
C55 C 0.0571(4) 0.6526(3) 0.6365(2) 0.0330(9) Uani 1 1 d . . . . .
H55A H -0.0045 0.7009 0.6350 0.049 Uiso 1 1 calc GR . . . .
H55B H 0.0704 0.6327 0.5906 0.049 Uiso 1 1 calc GR . . . .
H55C H 0.1333 0.6868 0.6703 0.049 Uiso 1 1 calc GR . . . .
C56 C 0.6002(4) 0.3208(4) 0.6110(2) 0.0314(9) Uani 1 1 d . . . . .
H56A H 0.6608 0.3614 0.5975 0.047 Uiso 1 1 calc GR . . . .
H56B H 0.5389 0.3649 0.6213 0.047 Uiso 1 1 calc GR . . . .
H56C H 0.5611 0.2608 0.5730 0.047 Uiso 1 1 calc GR . . . .
C57 C 0.7971(4) 0.2019(4) 0.6708(3) 0.0379(11) Uani 1 1 d . . . . .
H57A H 0.7642 0.1424 0.6315 0.057 Uiso 1 1 calc GR . . . .
H57B H 0.8367 0.1767 0.7119 0.057 Uiso 1 1 calc GR . . . .
H57C H 0.8565 0.2478 0.6599 0.057 Uiso 1 1 calc GR . . . .
C58 C 0.7409(4) 0.3889(3) 0.7569(2) 0.0347(10) Uani 1 1 d . . . . .
H58A H 0.7846 0.4390 0.7395 0.052 Uiso 1 1 calc GR . . . .
H58B H 0.7975 0.3677 0.7951 0.052 Uiso 1 1 calc GR . . . .
H58C H 0.6765 0.4214 0.7735 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.3340(3) 0.3284(2) 0.72160(14) 0.0122(5) Uani 1 1 d . . . . .
O1 O 0.5808(2) 0.2031(2) 0.70638(14) 0.0205(5) Uani 1 1 d . . . . .
P1 P 0.12475(8) 0.38111(7) 0.74787(5) 0.01657(17) Uani 1 1 d . . . . .
P2 P 0.67411(9) 0.27453(8) 0.68760(5) 0.0234(2) Uani 1 1 d . . . . .
U1 U 0.38219(2) 0.17616(2) 0.71968(2) 0.01159(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 106.2(3) . . ?
C2 C1 C6 125.7(3) . . ?
C2 C1 U1 77.29(19) . . ?
C5 C1 C6 126.2(3) . . ?
C5 C1 U1 69.21(18) . . ?
C6 C1 U1 130.7(2) . . ?
C1 C2 H2 124.8 . . ?
C1 C2 C3 110.3(3) . . ?
C1 C2 U1 74.18(18) . . ?
C3 C2 H2 124.8 . . ?
C3 C2 U1 74.78(19) . . ?
U1 C2 H2 117.9 . . ?
C2 C3 C10 124.4(3) . . ?
C2 C3 U1 76.72(19) . . ?
C4 C3 C2 105.8(3) . . ?
C4 C3 C10 128.6(3) . . ?
C4 C3 U1 68.78(19) . . ?
C10 C3 U1 129.0(2) . . ?
C3 C4 H4 125.3 . . ?
C3 C4 U1 82.0(2) . . ?
C5 C4 C3 109.5(3) . . ?
C5 C4 H4 125.3 . . ?
C5 C4 U1 74.84(19) . . ?
U1 C4 H4 110.3 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 U1 81.17(19) . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 U1 74.9(2) . . ?
U1 C5 H5 110.7 . . ?
C1 C6 C7 112.5(3) . . ?
C1 C6 C8 107.0(3) . . ?
C1 C6 C9 111.3(3) . . ?
C8 C6 C7 108.7(3) . . ?
C9 C6 C7 109.1(3) . . ?
C9 C6 C8 108.2(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 107.1(3) . . ?
C12 C10 C3 112.4(3) . . ?
C12 C10 C11 109.1(4) . . ?
C13 C10 C3 111.6(3) . . ?
C13 C10 C11 108.6(3) . . ?
C13 C10 C12 107.9(4) . . ?
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 125.5(4) . . ?
C15 C14 U1 77.1(2) . . ?
C18 C14 C15 107.0(3) . . ?
C18 C14 C19 125.7(3) . . ?
C18 C14 U1 71.9(2) . . ?
C19 C14 U1 128.7(3) . . ?
C14 C15 H15 125.5 . . ?
C14 C15 U1 74.0(2) . . ?
C16 C15 C14 109.0(3) . . ?
C16 C15 H15 125.5 . . ?
C16 C15 U1 76.1(2) . . ?
U1 C15 H15 116.4 . . ?
C15 C16 C23 124.7(3) . . ?
C15 C16 U1 75.3(2) . . ?
C17 C16 C15 106.8(3) . . ?
C17 C16 C23 126.9(4) . . ?
C17 C16 U1 70.46(19) . . ?
C23 C16 U1 130.8(2) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.9(3) . . ?
C16 C17 U1 80.6(2) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 U1 74.7(2) . . ?
U1 C17 H17 111.5 . . ?
C14 C18 C17 108.2(3) . . ?
C14 C18 H18 125.9 . . ?
C14 C18 U1 78.8(2) . . ?
C17 C18 H18 125.9 . . ?
C17 C18 U1 75.4(2) . . ?
U1 C18 H18 112.4 . . ?
C14 C19 C20 111.3(4) . . ?
C14 C19 C21 112.8(3) . . ?
C14 C19 C22 105.8(4) . . ?
C20 C19 C21 108.7(4) . . ?
C20 C19 C22 110.5(5) . . ?
C21 C19 C22 107.7(4) . . ?
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 106.1(3) . . ?
C16 C23 C26 111.7(3) . . ?
C25 C23 C16 110.7(3) . . ?
C25 C23 C24 109.5(4) . . ?
C25 C23 C26 109.6(3) . . ?
C26 C23 C24 109.1(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 P1 119.8(2) . . ?
N1 C27 C28 122.5(3) . . ?
N1 C27 P1 117.7(2) . . ?
C27 C28 H28 105.1 . . ?
C29 C28 C27 113.8(3) . . ?
C29 C28 H28 105.1 . . ?
C29 C28 C35 112.1(3) . . ?
C35 C28 C27 114.5(3) . . ?
C35 C28 H28 105.1 . . ?
C30 C29 C28 118.4(3) . . ?
C34 C29 C28 123.5(3) . . ?
C34 C29 C30 118.1(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C33 120.1(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C28 122.7(3) . . ?
C36 C35 C40 118.1(3) . . ?
C40 C35 C28 119.0(3) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.4 . . ?
C42 C41 P1 117.5(3) . . ?
C46 C41 C42 118.9(3) . . ?
C46 C41 P1 123.2(3) . . ?
C41 C42 C47 121.8(3) . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 C47 118.5(3) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C50 119.9(3) . . ?
C45 C44 C43 118.0(3) . . ?
C45 C44 C50 122.1(3) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.0(3) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C45 119.4(3) . . ?
C41 C46 C53 121.6(3) . . ?
C45 C46 C53 119.0(3) . . ?
C42 C47 H47 107.6 . . ?
C42 C47 C48 110.6(3) . . ?
C42 C47 C49 112.9(3) . . ?
C48 C47 H47 107.6 . . ?
C49 C47 H47 107.6 . . ?
C49 C47 C48 110.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50 107.5 . . ?
C51 C50 C44 111.8(3) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C52 109.1(4) . . ?
C52 C50 C44 113.1(3) . . ?
C52 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53 106.9 . . ?
C54 C53 C46 112.1(3) . . ?
C54 C53 H53 106.9 . . ?
C54 C53 C55 111.3(3) . . ?
C55 C53 C46 112.4(3) . . ?
C55 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P2 C56 H56A 109.5 . . ?
P2 C56 H56B 109.5 . . ?
P2 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P2 C57 H57A 109.5 . . ?
P2 C57 H57B 109.5 . . ?
P2 C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P2 C58 H58A 109.5 . . ?
P2 C58 H58B 109.5 . . ?
P2 C58 H58C 109.5 . . ?
C27 N1 U1 155.6(2) . . ?
P2 O1 U1 147.20(15) . . ?
C27 P1 C41 107.00(16) . . ?
C56 P2 C57 109.4(2) . . ?
C56 P2 C58 107.5(2) . . ?
C58 P2 C57 107.8(2) . . ?
O1 P2 C56 110.01(17) . . ?
O1 P2 C57 109.86(18) . . ?
O1 P2 C58 112.21(19) . . ?
C1 U1 C2 28.52(10) . . ?
C1 U1 C3 47.97(10) . . ?
C1 U1 C15 128.03(10) . . ?
C1 U1 C16 121.80(10) . . ?
C3 U1 C2 28.49(10) . . ?
C3 U1 C16 156.02(10) . . ?
C4 U1 C1 48.77(10) . . ?
C4 U1 C2 47.52(10) . . ?
C4 U1 C3 29.26(10) . . ?
C4 U1 C14 137.31(10) . . ?
C4 U1 C15 162.75(11) . . ?
C4 U1 C16 166.44(12) . . ?
C4 U1 C17 139.89(11) . . ?
C4 U1 C18 127.78(11) . . ?
C5 U1 C1 29.62(10) . . ?
C5 U1 C2 47.81(10) . . ?
C5 U1 C3 48.84(10) . . ?
C5 U1 C4 30.27(11) . . ?
C5 U1 C14 131.06(11) . . ?
C5 U1 C15 155.35(11) . . ?
C5 U1 C16 136.39(11) . . ?
C5 U1 C17 110.48(11) . . ?
C5 U1 C18 107.68(11) . . ?
C14 U1 C1 101.51(10) . . ?
C14 U1 C2 91.11(10) . . ?
C14 U1 C3 109.16(10) . . ?
C14 U1 C15 28.93(10) . . ?
C14 U1 C16 47.84(10) . . ?
C15 U1 C2 119.91(10) . . ?
C15 U1 C3 133.72(10) . . ?
C15 U1 C16 28.59(11) . . ?
C16 U1 C2 130.67(10) . . ?
C17 U1 C1 92.91(10) . . ?
C17 U1 C2 105.88(10) . . ?
C17 U1 C3 134.34(10) . . ?
C17 U1 C14 48.50(12) . . ?
C17 U1 C15 47.64(11) . . ?
C17 U1 C16 28.91(10) . . ?
C18 U1 C1 80.69(10) . . ?
C18 U1 C2 82.44(10) . . ?
C18 U1 C3 108.98(10) . . ?
C18 U1 C14 29.33(12) . . ?
C18 U1 C15 47.91(11) . . ?
C18 U1 C16 48.25(10) . . ?
C18 U1 C17 29.93(11) . . ?
N1 U1 C1 105.00(10) . . ?
N1 U1 C2 128.31(10) . . ?
N1 U1 C3 117.25(10) . . ?
N1 U1 C4 88.22(11) . . ?
N1 U1 C5 80.53(10) . . ?
N1 U1 C14 133.26(11) . . ?
N1 U1 C15 108.11(10) . . ?
N1 U1 C16 85.42(10) . . ?
N1 U1 C17 92.09(11) . . ?
N1 U1 C18 121.58(12) . . ?
N1 U1 O1 99.23(10) . . ?
O1 U1 C1 128.59(9) . . ?
O1 U1 C2 103.61(9) . . ?
O1 U1 C3 80.63(10) . . ?
O1 U1 C4 88.26(10) . . ?
O1 U1 C5 118.32(10) . . ?
O1 U1 C14 93.22(11) . . ?
O1 U1 C15 83.76(11) . . ?
O1 U1 C16 104.56(10) . . ?
O1 U1 C17 131.03(10) . . ?
O1 U1 C18 122.47(11) . . ?
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 1.414(5) . ?
C1 C5 1.425(5) . ?
C1 C6 1.526(5) . ?
C1 U1 2.848(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(5) . ?
C2 U1 2.888(3) . ?
C3 C4 1.413(5) . ?
C3 C10 1.531(5) . ?
C3 U1 2.863(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(5) . ?
C4 U1 2.695(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.695(3) . ?
C6 C7 1.544(5) . ?
C6 C8 1.539(5) . ?
C6 C9 1.532(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.532(5) . ?
C10 C12 1.525(6) . ?
C10 C13 1.519(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 1.418(5) . ?
C14 C18 1.406(6) . ?
C14 C19 1.512(5) . ?
C14 U1 2.816(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(5) . ?
C15 U1 2.856(4) . ?
C16 C17 1.404(5) . ?
C16 C23 1.524(5) . ?
C16 U1 2.866(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(5) . ?
C17 U1 2.738(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.728(4) . ?
C19 C20 1.534(8) . ?
C19 C21 1.535(5) . ?
C19 C22 1.556(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.530(5) . ?
C23 C25 1.521(6) . ?
C23 C26 1.527(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.540(4) . ?
C27 N1 1.334(4) . ?
C27 P1 1.749(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.515(5) . ?
C28 C35 1.528(5) . ?
C29 C30 1.397(5) . ?
C29 C34 1.390(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(5) . ?
C35 C40 1.398(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.402(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.416(5) . ?
C41 C46 1.405(5) . ?
C41 P1 1.860(4) . ?
C42 C43 1.391(5) . ?
C42 C47 1.520(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(5) . ?
C44 C45 1.385(5) . ?
C44 C50 1.524(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.407(5) . ?
C46 C53 1.530(5) . ?
C47 H47 0.9800 . ?
C47 C48 1.536(6) . ?
C47 C49 1.533(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.513(6) . ?
C50 C52 1.520(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9800 . ?
C53 C54 1.520(6) . ?
C53 C55 1.525(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 P2 1.782(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 P2 1.787(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 P2 1.783(5) . ?
N1 U1 2.065(3) . ?
O1 P2 1.521(2) . ?
O1 U1 2.333(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 -3.3(4) . . . . ?
C1 C2 C3 C10 165.2(3) . . . . ?
C1 C2 C3 U1 -66.3(2) . . . . ?
C2 C1 C5 C4 -1.6(4) . . . . ?
C2 C1 C5 U1 69.2(2) . . . . ?
C2 C1 C6 C7 -136.2(4) . . . . ?
C2 C1 C6 C8 104.6(4) . . . . ?
C2 C1 C6 C9 -13.5(5) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C2 C3 C4 U1 -68.5(2) . . . . ?
C2 C3 C10 C11 -67.9(5) . . . . ?
C2 C3 C10 C12 52.0(5) . . . . ?
C2 C3 C10 C13 173.3(4) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C3 C4 C5 U1 -75.6(2) . . . . ?
C4 C3 C10 C11 97.9(4) . . . . ?
C4 C3 C10 C12 -142.2(4) . . . . ?
C4 C3 C10 C13 -20.9(5) . . . . ?
C5 C1 C2 C3 3.1(4) . . . . ?
C5 C1 C2 U1 -63.6(2) . . . . ?
C5 C1 C6 C7 61.9(5) . . . . ?
C5 C1 C6 C8 -57.4(4) . . . . ?
C5 C1 C6 C9 -175.4(3) . . . . ?
C6 C1 C2 C3 -161.9(3) . . . . ?
C6 C1 C2 U1 131.5(3) . . . . ?
C6 C1 C5 C4 163.2(3) . . . . ?
C6 C1 C5 U1 -126.0(3) . . . . ?
C10 C3 C4 C5 -165.7(3) . . . . ?
C10 C3 C4 U1 123.6(3) . . . . ?
C14 C15 C16 C17 3.4(4) . . . . ?
C14 C15 C16 C23 -162.9(3) . . . . ?
C14 C15 C16 U1 67.3(3) . . . . ?
C15 C14 C18 C17 0.7(4) . . . . ?
C15 C14 C18 U1 -69.7(3) . . . . ?
C15 C14 C19 C20 40.1(6) . . . . ?
C15 C14 C19 C21 162.6(4) . . . . ?
C15 C14 C19 C22 -79.9(5) . . . . ?
C15 C16 C17 C18 -3.0(4) . . . . ?
C15 C16 C17 U1 67.1(3) . . . . ?
C15 C16 C23 C24 72.3(5) . . . . ?
C15 C16 C23 C25 -168.9(4) . . . . ?
C15 C16 C23 C26 -46.4(5) . . . . ?
C16 C17 C18 C14 1.5(4) . . . . ?
C16 C17 C18 U1 74.2(2) . . . . ?
C17 C16 C23 C24 -91.2(5) . . . . ?
C17 C16 C23 C25 27.5(5) . . . . ?
C17 C16 C23 C26 150.0(4) . . . . ?
C18 C14 C15 C16 -2.5(4) . . . . ?
C18 C14 C15 U1 66.2(3) . . . . ?
C18 C14 C19 C20 -157.3(4) . . . . ?
C18 C14 C19 C21 -34.9(6) . . . . ?
C18 C14 C19 C22 82.7(5) . . . . ?
C19 C14 C15 C16 162.7(4) . . . . ?
C19 C14 C15 U1 -128.6(4) . . . . ?
C19 C14 C18 C17 -164.5(4) . . . . ?
C19 C14 C18 U1 125.1(4) . . . . ?
C23 C16 C17 C18 162.9(3) . . . . ?
C23 C16 C17 U1 -126.9(3) . . . . ?
C27 C28 C29 C30 -148.6(3) . . . . ?
C27 C28 C29 C34 33.2(5) . . . . ?
C27 C28 C35 C36 -113.9(4) . . . . ?
C27 C28 C35 C40 71.4(4) . . . . ?
C28 C27 N1 U1 155.8(4) . . . . ?
C28 C27 P1 C41 -9.2(3) . . . . ?
C28 C29 C30 C31 -176.8(4) . . . . ?
C28 C29 C34 C33 177.4(3) . . . . ?
C28 C35 C36 C37 -173.8(3) . . . . ?
C28 C35 C40 C39 174.6(3) . . . . ?
C29 C28 C35 C36 17.6(5) . . . . ?
C29 C28 C35 C40 -157.1(3) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C29 C34 C33 -0.7(5) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C34 0.9(6) . . . . ?
C32 C33 C34 C29 -0.4(6) . . . . ?
C34 C29 C30 C31 1.5(6) . . . . ?
C35 C28 C29 C30 79.6(4) . . . . ?
C35 C28 C29 C34 -98.6(4) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C35 C40 C39 -0.3(5) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C37 C38 C39 C40 1.4(6) . . . . ?
C38 C39 C40 C35 -0.8(5) . . . . ?
C40 C35 C36 C37 0.9(5) . . . . ?
C41 C42 C43 C44 -2.3(6) . . . . ?
C41 C42 C47 C48 -93.7(4) . . . . ?
C41 C42 C47 C49 141.9(4) . . . . ?
C41 C46 C53 C54 104.1(4) . . . . ?
C41 C46 C53 C55 -129.6(4) . . . . ?
C42 C41 C46 C45 -2.1(5) . . . . ?
C42 C41 C46 C53 177.5(3) . . . . ?
C42 C41 P1 C27 -104.7(3) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C42 C43 C44 C50 -179.5(3) . . . . ?
C43 C42 C47 C48 84.6(4) . . . . ?
C43 C42 C47 C49 -39.8(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C43 C44 C50 C51 -76.5(5) . . . . ?
C43 C44 C50 C52 47.3(5) . . . . ?
C44 C45 C46 C41 0.1(5) . . . . ?
C44 C45 C46 C53 -179.5(3) . . . . ?
C45 C44 C50 C51 103.8(5) . . . . ?
C45 C44 C50 C52 -132.5(4) . . . . ?
C45 C46 C53 C54 -76.3(4) . . . . ?
C45 C46 C53 C55 50.0(5) . . . . ?
C46 C41 C42 C43 3.3(5) . . . . ?
C46 C41 C42 C47 -178.5(3) . . . . ?
C46 C41 P1 C27 83.6(3) . . . . ?
C47 C42 C43 C44 179.3(3) . . . . ?
C50 C44 C45 C46 -179.3(3) . . . . ?
N1 C27 C28 C29 -97.0(4) . . . . ?
N1 C27 C28 C35 33.7(4) . . . . ?
N1 C27 P1 C41 172.4(2) . . . . ?
P1 C27 C28 C29 84.6(3) . . . . ?
P1 C27 C28 C35 -144.7(3) . . . . ?
P1 C27 N1 U1 -25.8(7) . . . . ?
P1 C41 C42 C43 -168.8(3) . . . . ?
P1 C41 C42 C47 9.5(5) . . . . ?
P1 C41 C46 C45 169.4(3) . . . . ?
P1 C41 C46 C53 -11.0(5) . . . . ?
U1 C1 C2 C3 66.7(2) . . . . ?
U1 C1 C5 C4 -70.8(2) . . . . ?
U1 C1 C6 C7 -31.0(5) . . . . ?
U1 C1 C6 C8 -150.2(3) . . . . ?
U1 C1 C6 C9 91.7(4) . . . . ?
U1 C2 C3 C4 63.0(2) . . . . ?
U1 C2 C3 C10 -128.5(3) . . . . ?
U1 C3 C4 C5 70.7(2) . . . . ?
U1 C3 C10 C11 -169.3(3) . . . . ?
U1 C3 C10 C12 -49.4(4) . . . . ?
U1 C3 C10 C13 72.0(4) . . . . ?
U1 C4 C5 C1 75.2(2) . . . . ?
U1 C14 C15 C16 -68.7(3) . . . . ?
U1 C14 C18 C17 70.4(2) . . . . ?
U1 C14 C19 C20 -62.5(5) . . . . ?
U1 C14 C19 C21 59.9(5) . . . . ?
U1 C14 C19 C22 177.5(3) . . . . ?
U1 C15 C16 C17 -63.9(2) . . . . ?
U1 C15 C16 C23 129.8(3) . . . . ?
U1 C16 C17 C18 -70.1(2) . . . . ?
U1 C16 C23 C24 173.3(3) . . . . ?
U1 C16 C23 C25 -68.0(4) . . . . ?
U1 C16 C23 C26 54.6(5) . . . . ?
U1 C17 C18 C14 -72.7(3) . . . . ?
U1 O1 P2 C56 -43.7(4) . . . . ?
U1 O1 P2 C57 -164.1(3) . . . . ?
U1 O1 P2 C58 76.0(3) . . . . ?
