#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707413.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_7707413
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         'C52 H78 N2 O P2 U, C6 H6'
_chemical_formula_sum            'C58 H84 N2 O P2 U'
_chemical_formula_weight         1125.24
_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             2019-02-15
_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                97.179(2)
_cell_angle_beta                 100.999(2)
_cell_angle_gamma                104.742(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5459(3)
_cell_length_b                   16.1110(5)
_cell_length_c                   17.2548(3)
_cell_measurement_reflns_used    10248
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9350
_cell_measurement_theta_min      4.2510
_cell_volume                     2736.20(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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 -12.00   1.00    1.00    --  -39.74 -57.00-180.00   99
  2  ω   -119.00 -43.00   1.00    1.00    --  -39.74 178.00  30.00   76
  3  ω   -121.00 -38.00   1.00    1.00    --  -39.74-178.00 -60.00   83
  4  ω   -109.00 -11.00   1.00    1.00    --  -39.74 -77.00 -60.00   98
  5  ω     37.00 114.00   1.00    2.00    --  104.69 -61.00-120.00   77
  6  ω     79.00 116.00   1.00    2.00    --  104.69  45.00 150.00   37
  7  ω     34.00 136.00   1.00    2.00    --  104.69 -77.00   0.00  102
  8  ω     35.00  60.00   1.00    2.00    --  104.69-125.00  30.00   25
  9  ω     31.00 129.00   1.00    2.00    --  104.69 -30.00 -30.00   98
 10  ω     85.00 118.00   1.00    2.00    --  104.69-125.00  30.00   33
 11  ω     32.00 128.00   1.00    2.00    --  104.69 -45.00 120.00   96
 12  ω     51.00 103.00   1.00    2.00    --  104.69-125.00   0.00   52
 13  ω     65.00 118.00   1.00    2.00    --  104.69-125.00-180.00   53
 14  ω    142.00 167.00   1.00    2.00    --  104.69  45.00 150.00   25
 15  ω     91.00 147.00   1.00    2.00    --  104.69  30.00-150.00   56
 16  ω     79.00 106.00   1.00    2.00    --  104.69 -94.00 150.00   27
 17  ω     68.00 106.00   1.00    2.00    --  104.69 -94.00-150.00   38
 18  ω     24.00 157.00   1.00    2.00    --  104.69 -15.00-180.00  133
;
_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      0.0013612000
_diffrn_orient_matrix_UB_12      -0.0749741000
_diffrn_orient_matrix_UB_13      -0.0643937000
_diffrn_orient_matrix_UB_21      -0.1517062000
_diffrn_orient_matrix_UB_22      -0.0158609000
_diffrn_orient_matrix_UB_23      -0.0348962000
_diffrn_orient_matrix_UB_31      0.0331488000
_diffrn_orient_matrix_UB_32      0.0651285000
_diffrn_orient_matrix_UB_33      -0.0565174000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.036
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31293
_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    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.386
_refine_diff_density_min         -3.510
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+0.7246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9532
_reflns_number_total             10479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00742d2.cif
_cod_data_source_block           compound17
_cod_depositor_comments
'Adding full bibliography for 7707402--7707416.cif.'
_cod_original_cell_volume        2736.20(13)
_cod_database_code               7707413
_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   0.460
_shelx_estimated_absorpt_t_min   0.261
_reflns_odcompleteness_completeness 99.90
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C30(H30),
 C31(H31), C32(H32), C37(H37), C39(H39), N1(H1), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58)
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), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C)
;
_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 2.837
_oxdiff_exptl_absorpt_empirical_full_min 0.540
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 0.5871(6) 0.0439(4) 0.3580(3) 0.0190(11) Uani 1 1 d . . . . .
C2 C 0.5272(6) 0.1126(4) 0.3577(3) 0.0191(11) Uani 1 1 d . . . . .
H2 H 0.4390 0.1073 0.3317 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6216(6) 0.1914(4) 0.4031(3) 0.0188(11) Uani 1 1 d . . . . .
C4 C 0.7443(6) 0.1703(4) 0.4282(4) 0.0202(11) Uani 1 1 d . . . . .
H4 H 0.8254 0.2093 0.4576 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7223(6) 0.0802(4) 0.4008(3) 0.0196(11) Uani 1 1 d . . . . .
H5 H 0.7864 0.0499 0.4095 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5063(6) -0.0533(4) 0.3317(4) 0.0228(12) Uani 1 1 d . . . . .
C7 C 0.4375(7) -0.0742(4) 0.2410(4) 0.0273(13) Uani 1 1 d . . . . .
H7A H 0.3970 -0.0292 0.2277 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.3693 -0.1293 0.2289 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.5036 -0.0769 0.2102 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.5964(7) -0.1137(4) 0.3495(4) 0.0251(13) Uani 1 1 d . . . . .
H8A H 0.6676 -0.1016 0.3215 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.5434 -0.1735 0.3318 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.6345 -0.1035 0.4062 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.3974(7) -0.0722(4) 0.3796(4) 0.0276(13) Uani 1 1 d . . . . .
H9A H 0.4392 -0.0664 0.4353 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.3395 -0.1306 0.3599 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.3453 -0.0315 0.3737 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.5836(6) 0.2708(4) 0.4356(3) 0.0198(11) Uani 1 1 d . . . . .
C11 C 0.5249(7) 0.2499(4) 0.5086(4) 0.0255(13) Uani 1 1 d . . . . .
H11A H 0.4462 0.2004 0.4916 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.5008 0.2994 0.5317 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.5911 0.2368 0.5479 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.7067(7) 0.3513(4) 0.4632(4) 0.0243(12) Uani 1 1 d . . . . .
H12A H 0.7745 0.3389 0.5019 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.6805 0.3995 0.4872 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.7421 0.3661 0.4178 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.4769(6) 0.2930(4) 0.3743(4) 0.0233(12) Uani 1 1 d . . . . .
H13A H 0.5132 0.3081 0.3293 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.4522 0.3414 0.3990 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.3988 0.2433 0.3562 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.7990(6) 0.1069(4) 0.1248(3) 0.0185(11) Uani 1 1 d . . . . .
C15 C 0.9198(6) 0.1316(3) 0.1872(3) 0.0165(10) Uani 1 1 d . . . . .
H15 H 0.9929 0.1802 0.1924 0.020 Uiso 1 1 calc R . . . .
C16 C 0.9105(6) 0.0699(3) 0.2401(3) 0.0172(11) Uani 1 1 d . . . . .
C17 C 0.7818(6) 0.0105(4) 0.2118(4) 0.0184(11) Uani 1 1 d . . . . .
H17 H 0.7464 -0.0361 0.2356 0.022 Uiso 1 1 calc R . . . .
C18 C 0.7142(6) 0.0318(4) 0.1418(3) 0.0190(11) Uani 1 1 d . . . . .
H18 H 0.6280 0.0014 0.1118 0.023 Uiso 1 1 calc R . . . .
C19 C 0.7809(6) 0.1433(4) 0.0485(3) 0.0189(11) Uani 1 1 d . . . . .
C20 C 0.6340(6) 0.1084(4) -0.0004(3) 0.0259(13) Uani 1 1 d . . . . .
H20A H 0.6126 0.0466 -0.0186 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.6229 0.1369 -0.0459 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.5748 0.1201 0.0328 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.8199(7) 0.2436(4) 0.0642(4) 0.0261(13) Uani 1 1 d . . . . .
H21A H 0.7588 0.2631 0.0918 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.8151 0.2639 0.0140 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.9101 0.2666 0.0967 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.8726(7) 0.1135(4) -0.0017(4) 0.0274(13) Uani 1 1 d . . . . .
H22A H 0.9651 0.1377 0.0269 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.8596 0.1332 -0.0521 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.8504 0.0509 -0.0113 0.041 Uiso 1 1 calc GR . . . .
C23 C 1.0290(6) 0.0607(4) 0.3012(4) 0.0247(13) Uani 1 1 d . . . . .
C24 C 1.1413(7) 0.0553(5) 0.2565(4) 0.0327(14) Uani 1 1 d . . . . .
H24A H 1.1049 0.0109 0.2092 0.049 Uiso 1 1 calc GR . . . .
H24B H 1.2125 0.0413 0.2911 0.049 Uiso 1 1 calc GR . . . .
H24C H 1.1761 0.1106 0.2415 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.9897(7) -0.0246(4) 0.3345(4) 0.0258(13) Uani 1 1 d . . . . .
H25A H 0.9195 -0.0231 0.3623 0.039 Uiso 1 1 calc GR . . . .
H25B H 1.0670 -0.0300 0.3709 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.9583 -0.0735 0.2909 0.039 Uiso 1 1 calc GR . . . .
C26 C 1.0841(7) 0.1376(4) 0.3720(4) 0.0298(14) Uani 1 1 d . . . . .
H26A H 1.1055 0.1912 0.3521 0.045 Uiso 1 1 calc GR . . . .
H26B H 1.1640 0.1317 0.4055 0.045 Uiso 1 1 calc GR . . . .
H26C H 1.0173 0.1380 0.4028 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.5201(6) 0.2191(4) 0.1833(3) 0.0187(11) Uani 1 1 d . . . . .
C28 C 0.4289(6) 0.2657(4) 0.1587(3) 0.0185(11) Uani 1 1 d . . . . .
C29 C 0.2913(6) 0.2412(4) 0.1187(3) 0.0234(12) Uani 1 1 d . . . . .
H29 H 0.2429 0.1826 0.1026 0.028 Uiso 1 1 calc R . . . .
C30 C 0.2301(6) 0.3051(4) 0.1038(4) 0.0235(12) Uani 1 1 d . . . . .
H30 H 0.1398 0.2896 0.0769 0.028 Uiso 1 1 calc R . . . .
C31 C 0.3036(6) 0.3952(4) 0.1294(4) 0.0234(12) Uani 1 1 d . . . . .
H31 H 0.2593 0.4372 0.1196 0.028 Uiso 1 1 calc R . . . .
C32 C 0.4362(6) 0.4213(4) 0.1675(4) 0.0217(12) Uani 1 1 d . . . . .
H32 H 0.4817 0.4804 0.1832 0.026 Uiso 1 1 calc R . . . .
C33 C 0.5048(6) 0.3580(4) 0.1832(3) 0.0202(11) Uani 1 1 d . . . . .
C34 C 0.6369(6) 0.3612(3) 0.2189(3) 0.0157(10) Uani 1 1 d . . . . .
C35 C 0.7609(6) 0.5451(4) 0.2334(3) 0.0178(11) Uani 1 1 d . . . . .
C36 C 0.7566(6) 0.6195(4) 0.2854(4) 0.0215(12) Uani 1 1 d . . . . .
C37 C 0.7469(6) 0.6937(4) 0.2547(4) 0.0206(12) Uani 1 1 d . . . . .
H37 H 0.7450 0.7425 0.2890 0.025 Uiso 1 1 calc R . . . .
C38 C 0.7398(6) 0.6973(4) 0.1734(3) 0.0185(11) Uani 1 1 d . . . . .
C39 C 0.7426(6) 0.6247(4) 0.1232(3) 0.0203(11) Uani 1 1 d . . . . .
H39 H 0.7372 0.6266 0.0690 0.024 Uiso 1 1 calc R . . . .
C40 C 0.7533(6) 0.5482(4) 0.1507(3) 0.0191(11) Uani 1 1 d . . . . .
C41 C 0.7621(7) 0.6189(4) 0.3747(4) 0.0254(13) Uani 1 1 d . . . . .
H41 H 0.8242 0.5856 0.3934 0.030 Uiso 1 1 calc R . . . .
C42 C 0.6214(8) 0.5713(5) 0.3854(4) 0.0349(16) Uani 1 1 d . . . . .
H42A H 0.5575 0.6006 0.3644 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.6250 0.5717 0.4415 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.5944 0.5121 0.3571 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.8123(9) 0.7098(5) 0.4276(4) 0.0381(17) Uani 1 1 d . . . . .
H43A H 0.8978 0.7404 0.4190 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.8221 0.7042 0.4830 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.7484 0.7417 0.4139 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.7368(7) 0.7824(4) 0.1451(4) 0.0257(13) Uani 1 1 d . . . . .
H44 H 0.7355 0.8242 0.1912 0.031 Uiso 1 1 calc R . . . .
C45 C 0.6122(7) 0.7725(4) 0.0795(4) 0.0296(14) Uani 1 1 d . . . . .
H45A H 0.6088 0.7297 0.0346 0.044 Uiso 1 1 calc GR . . . .
H45B H 0.6162 0.8276 0.0627 0.044 Uiso 1 1 calc GR . . . .
H45C H 0.5330 0.7541 0.0999 0.044 Uiso 1 1 calc GR . . . .
C46 C 0.8647(7) 0.8205(4) 0.1157(4) 0.0255(13) Uani 1 1 d . . . . .
H46A H 0.9430 0.8262 0.1572 0.038 Uiso 1 1 calc GR . . . .
H46B H 0.8649 0.8768 0.1029 0.038 Uiso 1 1 calc GR . . . .
H46C H 0.8659 0.7822 0.0687 0.038 Uiso 1 1 calc GR . . . .
C47 C 0.7572(6) 0.4720(3) 0.0900(3) 0.0185(11) Uani 1 1 d . . . . .
H47 H 0.7560 0.4221 0.1173 0.022 Uiso 1 1 calc R . . . .
C48 C 0.6347(6) 0.4449(4) 0.0192(4) 0.0215(11) Uani 1 1 d . . . . .
H48A H 0.5538 0.4333 0.0388 0.032 Uiso 1 1 calc GR . . . .
H48B H 0.6359 0.3932 -0.0147 0.032 Uiso 1 1 calc GR . . . .
H48C H 0.6374 0.4912 -0.0111 0.032 Uiso 1 1 calc GR . . . .
C49 C 0.8868(6) 0.4938(4) 0.0601(4) 0.0233(12) Uani 1 1 d . . . . .
H49A H 0.8867 0.5393 0.0291 0.035 Uiso 1 1 calc GR . . . .
H49B H 0.8922 0.4427 0.0272 0.035 Uiso 1 1 calc GR . . . .
H49C H 0.9630 0.5131 0.1052 0.035 Uiso 1 1 calc GR . . . .
C50 C 0.9259(6) 0.4247(4) 0.2500(3) 0.0189(11) Uani 1 1 d . . . . .
H50A H 0.8985 0.3891 0.1967 0.023 Uiso 1 1 calc R . . . .
H50B H 0.9912 0.4788 0.2485 0.023 Uiso 1 1 calc R . . . .
C51 C 1.1565(6) 0.3606(4) 0.2951(4) 0.0234(12) Uani 1 1 d . . . . .
H51A H 1.1370 0.3224 0.2443 0.035 Uiso 1 1 calc GR . . . .
H51B H 1.2057 0.3378 0.3359 0.035 Uiso 1 1 calc GR . . . .
H51C H 1.2095 0.4175 0.2919 0.035 Uiso 1 1 calc GR . . . .
C52 C 1.0503(6) 0.4362(4) 0.4178(3) 0.0231(12) Uani 1 1 d . . . . .
H52A H 1.1124 0.4909 0.4166 0.035 Uiso 1 1 calc GR . . . .
H52B H 1.0926 0.4075 0.4563 0.035 Uiso 1 1 calc GR . . . .
H52C H 0.9717 0.4464 0.4327 0.035 Uiso 1 1 calc GR . . . .
N1 N 0.5143(5) 0.1324(3) 0.1817(3) 0.0191(9) Uani 1 1 d . . . . .
H1 H 0.4537 0.0850 0.1570 0.023 Uiso 1 1 calc R . . . .
N2 N 0.6447(5) 0.2753(3) 0.2207(3) 0.0169(9) Uani 1 1 d . . . . .
O1 O 0.9093(4) 0.2793(2) 0.3202(2) 0.0164(8) Uani 1 1 d . . . . .
P1 P 0.77507(15) 0.44951(9) 0.27944(8) 0.0169(3) Uani 1 1 d . . . . .
P2 P 1.00206(14) 0.36810(8) 0.31985(8) 0.0158(3) Uani 1 1 d . . . . .
U1 U 0.71806(2) 0.15723(2) 0.26646(2) 0.01512(8) Uani 1 1 d . . . . .
C53 C 0.8438(8) 0.3426(5) 0.6968(5) 0.0418(18) Uani 1 1 d . . . . .
H53 H 0.8764 0.3464 0.6505 0.050 Uiso 1 1 calc R . . . .
C54 C 0.9047(7) 0.3073(5) 0.7576(4) 0.0346(15) Uani 1 1 d . . . . .
H54 H 0.9788 0.2878 0.7523 0.042 Uiso 1 1 calc R . . . .
C55 C 0.8564(8) 0.3008(5) 0.8259(4) 0.0339(15) Uani 1 1 d . . . . .
H55 H 0.8981 0.2773 0.8667 0.041 Uiso 1 1 calc R . . . .
C56 C 0.7460(8) 0.3293(5) 0.8339(5) 0.0444(19) Uani 1 1 d . . . . .
H56 H 0.7127 0.3247 0.8798 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6848(9) 0.3650(5) 0.7729(6) 0.050(2) Uani 1 1 d . . . . .
H57 H 0.6101 0.3841 0.7779 0.059 Uiso 1 1 calc R . . . .
C58 C 0.7350(9) 0.3720(5) 0.7051(5) 0.047(2) Uani 1 1 d . . . . .
H58 H 0.6950 0.3968 0.6648 0.057 Uiso 1 1 calc R . . . .
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 106.9(5) . . ?
C2 C1 C6 123.5(5) . . ?
C2 C1 U1 74.1(3) . . ?
C5 C1 C6 128.3(5) . . ?
C5 C1 U1 72.7(3) . . ?
C6 C1 U1 128.4(4) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 110.0(5) . . ?
C1 C2 U1 76.9(3) . . ?
C3 C2 H2 125.0 . . ?
C3 C2 U1 75.0(3) . . ?
U1 C2 H2 115.0 . . ?
C2 C3 C10 124.2(6) . . ?
C2 C3 U1 75.4(3) . . ?
C4 C3 C2 105.8(5) . . ?
C4 C3 C10 127.9(5) . . ?
C4 C3 U1 72.7(3) . . ?
C10 C3 U1 129.8(4) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 U1 77.5(3) . . ?
C5 C4 C3 108.6(5) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 76.4(3) . . ?
U1 C4 H4 112.8 . . ?
C1 C5 C4 108.6(5) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 U1 78.1(3) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 U1 73.7(3) . . ?
U1 C5 H5 114.6 . . ?
C1 C6 C7 110.8(5) . . ?
C8 C6 C1 111.7(5) . . ?
C8 C6 C7 109.4(5) . . ?
C9 C6 C1 108.1(5) . . ?
C9 C6 C7 108.9(5) . . ?
C9 C6 C8 107.8(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 106.9(5) . . ?
C3 C10 C12 111.5(5) . . ?
C3 C10 C13 112.9(5) . . ?
C12 C10 C11 108.8(5) . . ?
C12 C10 C13 108.1(5) . . ?
C13 C10 C11 108.5(5) . . ?
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(5) . . ?
C15 C14 U1 75.1(3) . . ?
C18 C14 C15 106.1(5) . . ?
C18 C14 C19 127.2(5) . . ?
C18 C14 U1 72.1(3) . . ?
C19 C14 U1 127.3(4) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 U1 75.5(3) . . ?
C16 C15 C14 109.5(5) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 75.1(3) . . ?
U1 C15 H15 116.0 . . ?
C15 C16 C23 125.0(5) . . ?
C15 C16 U1 75.6(3) . . ?
C17 C16 C15 105.8(5) . . ?
C17 C16 C23 127.8(5) . . ?
C17 C16 U1 71.6(3) . . ?
C23 C16 U1 128.3(4) . . ?
C16 C17 H17 125.0 . . ?
C16 C17 C18 109.9(5) . . ?
C16 C17 U1 79.1(3) . . ?
C18 C17 H17 125.0 . . ?
C18 C17 U1 76.0(3) . . ?
U1 C17 H17 112.0 . . ?
C14 C18 H18 125.7 . . ?
C14 C18 U1 78.7(3) . . ?
C17 C18 C14 108.6(5) . . ?
C17 C18 H18 125.7 . . ?
C17 C18 U1 74.2(3) . . ?
U1 C18 H18 113.7 . . ?
C14 C19 C20 111.0(5) . . ?
C14 C19 C21 112.6(5) . . ?
C14 C19 C22 107.7(5) . . ?
C20 C19 C22 108.7(5) . . ?
C21 C19 C20 108.3(5) . . ?
C21 C19 C22 108.5(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 107.1(5) . . ?
C16 C23 C25 111.2(5) . . ?
C16 C23 C26 112.9(5) . . ?
C25 C23 C24 107.7(5) . . ?
C26 C23 C24 109.2(5) . . ?
C26 C23 C25 108.6(5) . . ?
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 U1 165.8(4) . . ?
N1 C27 C28 136.0(5) . . ?
N1 C27 U1 54.4(3) . . ?
N2 C27 C28 110.5(5) . . ?
N2 C27 N1 113.4(5) . . ?
N2 C27 U1 59.7(3) . . ?
C27 C28 C29 133.9(5) . . ?
C27 C28 C33 105.8(5) . . ?
C29 C28 C33 120.3(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(6) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 118.3(6) . . ?
C34 C33 C28 106.9(5) . . ?
C34 C33 C32 134.8(6) . . ?
C33 C34 N2 109.0(5) . . ?
C33 C34 P1 131.3(4) . . ?
N2 C34 P1 117.8(4) . . ?
C36 C35 C40 119.2(5) . . ?
C36 C35 P1 116.4(4) . . ?
C40 C35 P1 124.4(4) . . ?
C35 C36 C41 121.1(5) . . ?
C37 C36 C35 119.4(6) . . ?
C37 C36 C41 119.6(5) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(6) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C44 118.7(5) . . ?
C39 C38 C37 118.5(5) . . ?
C39 C38 C44 122.7(5) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.4(5) . . ?
C40 C39 H39 118.8 . . ?
C35 C40 C47 123.2(5) . . ?
C39 C40 C35 118.8(5) . . ?
C39 C40 C47 118.0(5) . . ?
C36 C41 H41 107.8 . . ?
C36 C41 C42 109.7(5) . . ?
C42 C41 H41 107.8 . . ?
C43 C41 C36 114.0(5) . . ?
C43 C41 H41 107.8 . . ?
C43 C41 C42 109.4(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44 107.8 . . ?
C38 C44 C45 112.6(5) . . ?
C38 C44 C46 110.8(5) . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C46 109.8(5) . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 H47 107.9 . . ?
C40 C47 C48 112.0(5) . . ?
C40 C47 C49 110.9(5) . . ?
C48 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C49 C47 C48 110.2(5) . . ?
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 . . ?
H50A C50 H50B 108.1 . . ?
P1 C50 H50A 109.5 . . ?
P1 C50 H50B 109.5 . . ?
P2 C50 H50A 109.5 . . ?
P2 C50 H50B 109.5 . . ?
P2 C50 P1 110.8(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
P2 C52 H52A 109.5 . . ?
P2 C52 H52B 109.5 . . ?
P2 C52 H52C 109.5 . . ?
C27 N1 H1 132.0 . . ?
C27 N1 U1 96.0(3) . . ?
U1 N1 H1 132.0 . . ?
C27 N2 C34 107.8(5) . . ?
C27 N2 U1 90.6(3) . . ?
C34 N2 U1 159.3(4) . . ?
P2 O1 U1 153.9(2) . . ?
C34 P1 C35 104.3(3) . . ?
C34 P1 C50 103.0(3) . . ?
C35 P1 C50 103.4(3) . . ?
C50 P2 C52 107.9(3) . . ?
C51 P2 C50 107.6(3) . . ?
C51 P2 C52 105.6(3) . . ?
O1 P2 C50 112.3(2) . . ?
O1 P2 C51 112.0(3) . . ?
O1 P2 C52 111.1(3) . . ?
C2 U1 C15 155.24(16) . . ?
C2 U1 C16 126.50(16) . . ?
C3 U1 C2 29.56(16) . . ?
C3 U1 C15 153.15(17) . . ?
C3 U1 C16 130.59(17) . . ?
C4 U1 C2 48.55(17) . . ?
C4 U1 C3 29.87(18) . . ?
C4 U1 C5 29.88(16) . . ?
C4 U1 C15 123.76(17) . . ?
C4 U1 C16 101.76(17) . . ?
C4 U1 C18 136.11(17) . . ?
C4 U1 C27 117.18(17) . . ?
C5 U1 C2 48.06(18) . . ?
C5 U1 C3 49.06(17) . . ?
C5 U1 C15 111.90(17) . . ?
C5 U1 C16 83.47(17) . . ?
C5 U1 C27 129.85(17) . . ?
C16 U1 C15 29.35(15) . . ?
C17 U1 C2 108.47(17) . . ?
C17 U1 C3 127.67(17) . . ?
C17 U1 C4 107.84(18) . . ?
C17 U1 C5 80.32(17) . . ?
C17 U1 C15 47.98(16) . . ?
C17 U1 C16 29.23(16) . . ?
C17 U1 C18 29.83(17) . . ?
C17 U1 C27 124.97(17) . . ?
C18 U1 C2 117.17(16) . . ?
C18 U1 C3 145.55(16) . . ?
C18 U1 C5 106.71(17) . . ?
C18 U1 C15 48.09(16) . . ?
C18 U1 C16 48.81(17) . . ?
C18 U1 C27 96.53(17) . . ?
C27 U1 C2 81.82(17) . . ?
C27 U1 C3 87.75(17) . . ?
C27 U1 C15 116.64(16) . . ?
C27 U1 C16 140.95(16) . . ?
N1 U1 C2 74.00(17) . . ?
N1 U1 C3 93.46(18) . . ?
N1 U1 C4 121.36(18) . . ?
N1 U1 C5 116.69(18) . . ?
N1 U1 C15 113.26(17) . . ?
N1 U1 C16 124.28(17) . . ?
N1 U1 C17 99.54(17) . . ?
N1 U1 C18 75.48(17) . . ?
N1 U1 C27 29.66(16) . . ?
N1 U1 N2 59.09(16) . . ?
N1 U1 O1 135.81(15) . . ?
N2 U1 C2 96.33(17) . . ?
N2 U1 C3 87.74(17) . . ?
N2 U1 C4 110.59(17) . . ?
N2 U1 C5 136.77(16) . . ?
N2 U1 C15 107.72(16) . . ?
N2 U1 C16 137.03(16) . . ?
N2 U1 C17 141.56(17) . . ?
N2 U1 C18 112.37(16) . . ?
N2 U1 C27 29.70(16) . . ?
O1 U1 C2 118.84(15) . . ?
O1 U1 C3 89.36(15) . . ?
O1 U1 C4 76.75(15) . . ?
O1 U1 C5 98.04(15) . . ?
O1 U1 C15 73.58(14) . . ?
O1 U1 C16 83.97(15) . . ?
O1 U1 C17 113.20(15) . . ?
O1 U1 C18 121.46(15) . . ?
O1 U1 C27 106.70(15) . . ?
O1 U1 N2 77.00(15) . . ?
C54 C53 H53 120.2 . . ?
C58 C53 H53 120.2 . . ?
C58 C53 C54 119.6(8) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(8) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.9(8) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(8) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(8) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.4(8) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
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 1.407(8) . ?
C1 C5 1.408(9) . ?
C1 C6 1.544(8) . ?
C1 U1 2.829(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.424(8) . ?
C2 U1 2.793(6) . ?
C3 C4 1.422(9) . ?
C3 C10 1.509(8) . ?
C3 U1 2.788(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.415(8) . ?
C4 U1 2.726(6) . ?
C5 H5 0.9300 . ?
C5 U1 2.761(6) . ?
C6 C7 1.549(9) . ?
C6 C8 1.541(8) . ?
C6 C9 1.531(9) . ?
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(8) . ?
C10 C12 1.533(8) . ?
C10 C13 1.535(9) . ?
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 1.433(8) . ?
C14 C18 1.410(8) . ?
C14 C19 1.505(8) . ?
C14 U1 2.831(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.430(8) . ?
C15 U1 2.826(5) . ?
C16 C17 1.402(8) . ?
C16 C23 1.525(8) . ?
C16 U1 2.820(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(8) . ?
C17 U1 2.725(5) . ?
C18 H18 0.9300 . ?
C18 U1 2.748(6) . ?
C19 C20 1.539(8) . ?
C19 C21 1.538(8) . ?
C19 C22 1.540(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 1.545(9) . ?
C23 C25 1.544(8) . ?
C23 C26 1.532(8) . ?
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 1.401(8) . ?
C27 N1 1.379(7) . ?
C27 N2 1.374(7) . ?
C27 U1 2.772(6) . ?
C28 C29 1.412(9) . ?
C28 C33 1.462(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.428(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.417(8) . ?
C33 C34 1.397(9) . ?
C34 N2 1.410(7) . ?
C34 P1 1.798(6) . ?
C35 C36 1.420(8) . ?
C35 C40 1.421(8) . ?
C35 P1 1.845(6) . ?
C36 C37 1.386(8) . ?
C36 C41 1.532(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.400(8) . ?
C38 C39 1.376(8) . ?
C38 C44 1.517(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.398(8) . ?
C40 C47 1.525(7) . ?
C41 H41 0.9800 . ?
C41 C42 1.544(10) . ?
C41 C43 1.531(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.521(9) . ?
C44 C46 1.539(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.526(8) . ?
C47 C49 1.526(8) . ?
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 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 P1 1.879(6) . ?
C50 P2 1.791(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.789(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 P2 1.801(6) . ?
N1 H1 0.8600 . ?
N1 U1 2.266(5) . ?
N2 U1 2.395(5) . ?
O1 P2 1.515(4) . ?
O1 U1 2.368(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(11) . ?
C53 C58 1.372(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.379(12) . ?
C56 H56 0.9300 . ?
C56 C57 1.392(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(14) . ?
C58 H58 0.9300 . ?
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 2.9(6) . . . . ?
C1 C2 C3 C10 -161.7(5) . . . . ?
C1 C2 C3 U1 69.8(4) . . . . ?
C2 C1 C5 C4 1.4(6) . . . . ?
C2 C1 C5 U1 -66.7(4) . . . . ?
C2 C1 C6 C7 65.6(7) . . . . ?
C2 C1 C6 C8 -172.1(5) . . . . ?
C2 C1 C6 C9 -53.6(7) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C2 C3 C4 U1 68.8(4) . . . . ?
C2 C3 C10 C11 75.2(7) . . . . ?
C2 C3 C10 C12 -166.0(5) . . . . ?
C2 C3 C10 C13 -44.0(7) . . . . ?
C3 C4 C5 C1 0.4(6) . . . . ?
C3 C4 C5 U1 71.5(4) . . . . ?
C4 C3 C10 C11 -85.9(7) . . . . ?
C4 C3 C10 C12 32.9(8) . . . . ?
C4 C3 C10 C13 154.9(6) . . . . ?
C5 C1 C2 C3 -2.7(6) . . . . ?
C5 C1 C2 U1 65.8(4) . . . . ?
C5 C1 C6 C7 -128.7(6) . . . . ?
C5 C1 C6 C8 -6.4(8) . . . . ?
C5 C1 C6 C9 112.0(7) . . . . ?
C6 C1 C2 C3 165.6(5) . . . . ?
C6 C1 C2 U1 -125.9(5) . . . . ?
C6 C1 C5 C4 -166.2(5) . . . . ?
C6 C1 C5 U1 125.7(6) . . . . ?
C10 C3 C4 C5 161.8(5) . . . . ?
C10 C3 C4 U1 -127.4(6) . . . . ?
C14 C15 C16 C17 -2.7(6) . . . . ?
C14 C15 C16 C23 164.6(5) . . . . ?
C14 C15 C16 U1 -68.4(4) . . . . ?
C15 C14 C18 C17 -0.8(6) . . . . ?
C15 C14 C18 U1 68.0(4) . . . . ?
C15 C14 C19 C20 -174.3(5) . . . . ?
C15 C14 C19 C21 -52.7(7) . . . . ?
C15 C14 C19 C22 66.8(7) . . . . ?
C15 C16 C17 C18 2.1(6) . . . . ?
C15 C16 C17 U1 -68.5(4) . . . . ?
C15 C16 C23 C24 -49.7(7) . . . . ?
C15 C16 C23 C25 -167.2(5) . . . . ?
C15 C16 C23 C26 70.5(7) . . . . ?
C16 C17 C18 C14 -0.8(7) . . . . ?
C16 C17 C18 U1 -72.7(4) . . . . ?
C17 C16 C23 C24 114.7(6) . . . . ?
C17 C16 C23 C25 -2.8(8) . . . . ?
C17 C16 C23 C26 -125.1(6) . . . . ?
C18 C14 C15 C16 2.2(6) . . . . ?
C18 C14 C15 U1 -65.9(4) . . . . ?
C18 C14 C19 C20 19.6(8) . . . . ?
C18 C14 C19 C21 141.1(6) . . . . ?
C18 C14 C19 C22 -99.3(7) . . . . ?
C19 C14 C15 C16 -166.4(5) . . . . ?
C19 C14 C15 U1 125.5(5) . . . . ?
C19 C14 C18 C17 167.5(5) . . . . ?
C19 C14 C18 U1 -123.7(6) . . . . ?
C23 C16 C17 C18 -164.6(5) . . . . ?
C23 C16 C17 U1 124.7(6) . . . . ?
C27 C28 C29 C30 179.5(6) . . . . ?
C27 C28 C33 C32 -178.6(5) . . . . ?
C27 C28 C33 C34 1.5(6) . . . . ?
C28 C27 N1 U1 -167.2(6) . . . . ?
C28 C27 N2 C34 -1.6(6) . . . . ?
C28 C27 N2 U1 168.6(4) . . . . ?
C28 C29 C30 C31 -0.8(9) . . . . ?
C28 C33 C34 N2 -2.5(6) . . . . ?
C28 C33 C34 P1 -166.1(4) . . . . ?
C29 C28 C33 C32 1.4(8) . . . . ?
C29 C28 C33 C34 -178.5(5) . . . . ?
C29 C30 C31 C32 1.3(9) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C31 C32 C33 C28 -1.0(8) . . . . ?
C31 C32 C33 C34 178.9(6) . . . . ?
C32 C33 C34 N2 177.6(6) . . . . ?
C32 C33 C34 P1 14.0(10) . . . . ?
C33 C28 C29 C30 -0.5(8) . . . . ?
C33 C34 N2 C27 2.6(6) . . . . ?
C33 C34 N2 U1 -148.6(9) . . . . ?
C33 C34 P1 C35 -38.6(6) . . . . ?
C33 C34 P1 C50 -146.3(5) . . . . ?
C35 C36 C37 C38 0.6(9) . . . . ?
C35 C36 C41 C42 -80.0(7) . . . . ?
C35 C36 C41 C43 156.9(6) . . . . ?
C35 C40 C47 C48 124.2(6) . . . . ?
C35 C40 C47 C49 -112.2(6) . . . . ?
C36 C35 C40 C39 0.3(9) . . . . ?
C36 C35 C40 C47 180.0(5) . . . . ?
C36 C35 P1 C34 126.3(5) . . . . ?
C36 C35 P1 C50 -126.3(5) . . . . ?
C36 C37 C38 C39 0.0(9) . . . . ?
C36 C37 C38 C44 -176.8(6) . . . . ?
C37 C36 C41 C42 99.8(7) . . . . ?
C37 C36 C41 C43 -23.3(9) . . . . ?
C37 C38 C39 C40 -0.5(9) . . . . ?
C37 C38 C44 C45 -121.9(6) . . . . ?
C37 C38 C44 C46 114.6(6) . . . . ?
C38 C39 C40 C35 0.4(9) . . . . ?
C38 C39 C40 C47 -179.3(6) . . . . ?
C39 C38 C44 C45 61.4(8) . . . . ?
C39 C38 C44 C46 -62.0(8) . . . . ?
C39 C40 C47 C48 -56.1(7) . . . . ?
C39 C40 C47 C49 67.4(7) . . . . ?
C40 C35 C36 C37 -0.8(9) . . . . ?
C40 C35 C36 C41 179.0(6) . . . . ?
C40 C35 P1 C34 -53.3(5) . . . . ?
C40 C35 P1 C50 54.1(5) . . . . ?
C41 C36 C37 C38 -179.2(6) . . . . ?
C44 C38 C39 C40 176.1(6) . . . . ?
N1 C27 C28 C29 -2.8(11) . . . . ?
N1 C27 C28 C33 177.1(6) . . . . ?
N1 C27 N2 C34 -179.4(4) . . . . ?
N1 C27 N2 U1 -9.2(5) . . . . ?
N2 C27 C28 C29 -179.9(6) . . . . ?
N2 C27 C28 C33 0.1(6) . . . . ?
N2 C27 N1 U1 9.8(5) . . . . ?
N2 C34 P1 C35 159.0(4) . . . . ?
N2 C34 P1 C50 51.3(5) . . . . ?
P1 C34 N2 C27 168.7(4) . . . . ?
P1 C34 N2 U1 17.5(13) . . . . ?
P1 C35 C36 C37 179.6(4) . . . . ?
P1 C35 C36 C41 -0.6(8) . . . . ?
P1 C35 C40 C39 179.9(4) . . . . ?
P1 C35 C40 C47 -0.4(8) . . . . ?
P1 C50 P2 C51 -172.3(3) . . . . ?
P1 C50 P2 C52 -58.8(4) . . . . ?
P1 C50 P2 O1 64.0(3) . . . . ?
P2 C50 P1 C34 -96.5(3) . . . . ?
P2 C50 P1 C35 155.2(3) . . . . ?
U1 C1 C2 C3 -68.5(4) . . . . ?
U1 C1 C5 C4 68.1(4) . . . . ?
U1 C1 C6 C7 -30.4(7) . . . . ?
U1 C1 C6 C8 91.8(6) . . . . ?
U1 C1 C6 C9 -149.7(4) . . . . ?
U1 C2 C3 C4 -66.8(4) . . . . ?
U1 C2 C3 C10 128.6(5) . . . . ?
U1 C3 C4 C5 -70.8(4) . . . . ?
U1 C3 C10 C11 175.0(4) . . . . ?
U1 C3 C10 C12 -66.1(6) . . . . ?
U1 C3 C10 C13 55.8(7) . . . . ?
U1 C4 C5 C1 -71.1(4) . . . . ?
U1 C14 C15 C16 68.1(4) . . . . ?
U1 C14 C18 C17 -68.8(4) . . . . ?
U1 C14 C19 C20 -75.8(6) . . . . ?
U1 C14 C19 C21 45.7(7) . . . . ?
U1 C14 C19 C22 165.2(4) . . . . ?
U1 C15 C16 C17 65.7(4) . . . . ?
U1 C15 C16 C23 -127.0(5) . . . . ?
U1 C16 C17 C18 70.6(4) . . . . ?
U1 C16 C23 C24 -149.3(4) . . . . ?
U1 C16 C23 C25 93.3(5) . . . . ?
U1 C16 C23 C26 -29.0(7) . . . . ?
U1 C17 C18 C14 71.9(4) . . . . ?
U1 C27 C28 C29 -135.5(14) . . . . ?
U1 C27 C28 C33 44.5(18) . . . . ?
U1 C27 N2 C34 -170.2(4) . . . . ?
U1 O1 P2 C50 15.6(6) . . . . ?
U1 O1 P2 C51 -105.6(6) . . . . ?
U1 O1 P2 C52 136.6(5) . . . . ?
C53 C54 C55 C56 0.3(11) . . . . ?
C54 C53 C58 C57 -1.2(12) . . . . ?
C54 C55 C56 C57 -0.5(11) . . . . ?
C55 C56 C57 C58 -0.2(12) . . . . ?
C56 C57 C58 C53 1.1(12) . . . . ?
C58 C53 C54 C55 0.5(11) . . . . ?
