# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 2043082'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H75 O P2 U'
_chemical_formula_sum            'C44 H75 O P2 U'
_chemical_formula_weight         920.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1P1U1
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2505(5)
_cell_length_b                   14.1291(5)
_cell_length_c                   15.8551(7)
_cell_angle_alpha                75.743(4)
_cell_angle_beta                 75.712(4)
_cell_angle_gamma                70.891(4)
_cell_volume                     2269.78(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10429
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8460
_cell_measurement_theta_min      4.6060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73879
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15817
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.266
_diffrn_reflns_theta_min         4.041
_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 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  39.00   1.00    1.00    --  -41.49  19.00-150.00  105
  2  ω    -70.00  28.00   1.00    1.00    --  -41.49  57.00 -60.00   98
  3  ω   -115.00 -24.00   1.00    1.00    --  -41.49 -37.00  30.00   91
  4  ω     47.00  76.00   1.00    1.00    --   41.49-125.00 -90.00   29
  5  ω     36.00  63.00   1.00    1.00    --   41.49-125.00   0.00   27
  6  ω     36.00  97.00   1.00    1.00    --   41.49-125.00  90.00   61
  7  ω     55.00 121.00   1.00    1.00    --  107.19-125.00 150.00   66
  8  ω     39.00 135.00   1.00    1.00    --  107.19 -30.00 -90.00   96
  9  ω    150.00 177.00   1.00    1.00    --  107.19  45.00-150.00   27
 10  ω     31.00 140.00   1.00    1.00    --  107.19 -77.00 -60.00  109
 11  ω     26.00  51.00   1.00    1.00    --  107.19 -94.00-120.00   25
 12  ω     38.00 126.00   1.00    1.00    --  107.19 -30.00  30.00   88
 13  ω     28.00 121.00   1.00    1.00    --  107.19 -15.00-180.00   93
 14  ω     94.00 134.00   1.00    1.00    --  107.19 125.00 -60.00   40
 15  ω     46.00  72.00   1.00    1.00    --  107.19-109.00 -80.00   26
 16  ω     34.00 138.00   1.00    1.00    --  107.19 -77.00 150.00  104
 17  ω     84.00 111.00   1.00    1.00    --  107.19-109.00 -80.00   27
 18  ω     83.00 139.00   1.00    1.00    --  107.19  45.00-150.00   56
;
_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      -0.0575681000
_diffrn_orient_matrix_UB_12      0.0224086000
_diffrn_orient_matrix_UB_13      -0.0839118000
_diffrn_orient_matrix_UB_21      -0.1059337000
_diffrn_orient_matrix_UB_22      -0.0491587000
_diffrn_orient_matrix_UB_23      0.0533499000
_diffrn_orient_matrix_UB_31      -0.0847377000
_diffrn_orient_matrix_UB_32      0.1041461000
_diffrn_orient_matrix_UB_33      0.0224827000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8210
_reflns_number_total             8808
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.032
_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)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_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:
 C33(H33), C36(H36), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C31(H31)
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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5653(4) 0.1987(3) 0.3826(3) 0.0155(9) Uani 1 1 d . . . . .
C2 C 0.4566(4) 0.2834(3) 0.3953(3) 0.0144(9) Uani 1 1 d . . . . .
H2 H 0.4574 0.3511 0.3821 0.017 Uiso 1 1 calc R . . . .
C3 C 0.3459(4) 0.2488(3) 0.4316(3) 0.0170(9) Uani 1 1 d . . . . .
C4 C 0.3881(4) 0.1414(3) 0.4378(3) 0.0166(9) Uani 1 1 d . . . . .
H4 H 0.3364 0.0979 0.4588 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5214(4) 0.1114(3) 0.4072(3) 0.0157(9) Uani 1 1 d . . . . .
H5 H 0.5719 0.0451 0.4038 0.019 Uiso 1 1 calc R . . . .
C6 C 0.7038(4) 0.2019(4) 0.3608(3) 0.0180(10) Uani 1 1 d . . . . .
C7 C 0.7940(5) 0.1070(4) 0.3241(4) 0.0272(12) Uani 1 1 d . . . . .
H7A H 0.7853 0.0469 0.3664 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.8808 0.1096 0.3133 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.7722 0.1052 0.2698 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.7205(5) 0.2976(4) 0.2937(4) 0.0250(11) Uani 1 1 d . . . . .
H8A H 0.6929 0.2994 0.2405 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.8090 0.2963 0.2802 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.6701 0.3571 0.3184 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.7430(5) 0.2026(5) 0.4471(4) 0.0314(13) Uani 1 1 d . . . . .
H9A H 0.6892 0.2621 0.4706 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.8305 0.2036 0.4350 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.7336 0.1427 0.4893 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.2108(4) 0.3106(4) 0.4637(3) 0.0211(10) Uani 1 1 d . . . . .
C11 C 0.2044(5) 0.4239(4) 0.4534(4) 0.0279(12) Uani 1 1 d . . . . .
H11A H 0.2598 0.4295 0.4881 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.1182 0.4620 0.4734 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.2312 0.4505 0.3923 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.1707(5) 0.2686(4) 0.5612(3) 0.0275(12) Uani 1 1 d . . . . .
H12A H 0.1736 0.1985 0.5681 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.0852 0.3071 0.5823 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.2280 0.2737 0.5947 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.1166(5) 0.3040(4) 0.4109(4) 0.0284(12) Uani 1 1 d . . . . .
H13A H 0.1395 0.3325 0.3497 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.0314 0.3413 0.4339 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.1202 0.2339 0.4162 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.2790(4) 0.1492(3) 0.1591(3) 0.0155(9) Uani 1 1 d . . . . .
C15 C 0.4016(4) 0.0790(3) 0.1497(3) 0.0123(8) Uani 1 1 d . . . . .
H15 H 0.4612 0.0747 0.0974 0.015 Uiso 1 1 calc R . . . .
C16 C 0.4197(4) 0.0154(3) 0.2335(3) 0.0150(9) Uani 1 1 d . . . . .
C17 C 0.3066(4) 0.0475(3) 0.2952(3) 0.0171(9) Uani 1 1 d . . . . .
H17 H 0.2906 0.0190 0.3548 0.020 Uiso 1 1 calc R . . . .
C18 C 0.2225(4) 0.1310(3) 0.2493(3) 0.0158(9) Uani 1 1 d . . . . .
H18 H 0.1424 0.1682 0.2747 0.019 Uiso 1 1 calc R . . . .
C19 C 0.2123(4) 0.2142(3) 0.0830(3) 0.0152(9) Uani 1 1 d . . . . .
C20 C 0.0837(4) 0.2859(4) 0.1169(3) 0.0187(10) Uani 1 1 d . . . . .
H20A H 0.0291 0.2467 0.1546 0.028 Uiso 1 1 calc GR . . . .
H20B H 0.0443 0.3268 0.0676 0.028 Uiso 1 1 calc GR . . . .
H20C H 0.0969 0.3293 0.1496 0.028 Uiso 1 1 calc GR . . . .
C21 C 0.1877(4) 0.1416(3) 0.0347(3) 0.0182(10) Uani 1 1 d . . . . .
H21A H 0.2676 0.0950 0.0140 0.027 Uiso 1 1 calc GR . . . .
H21B H 0.1476 0.1806 -0.0148 0.027 Uiso 1 1 calc GR . . . .
H21C H 0.1328 0.1041 0.0748 0.027 Uiso 1 1 calc GR . . . .
C22 C 0.2959(4) 0.2750(4) 0.0142(3) 0.0200(10) Uani 1 1 d . . . . .
H22A H 0.3216 0.3155 0.0431 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.2478 0.3188 -0.0300 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.3704 0.2287 -0.0133 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.5290(4) -0.0814(4) 0.2476(3) 0.0193(10) Uani 1 1 d . . . . .
C24 C 0.5327(5) -0.1519(3) 0.1866(3) 0.0211(10) Uani 1 1 d . . . . .
H24A H 0.4532 -0.1689 0.2007 0.032 Uiso 1 1 calc GR . . . .
H24B H 0.6017 -0.2130 0.1948 0.032 Uiso 1 1 calc GR . . . .
H24C H 0.5453 -0.1178 0.1261 0.032 Uiso 1 1 calc GR . . . .
C25 C 0.5075(5) -0.1388(4) 0.3442(3) 0.0246(11) Uani 1 1 d . . . . .
H25A H 0.5067 -0.0969 0.3838 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.5754 -0.2010 0.3513 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.4271 -0.1542 0.3574 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.6593(4) -0.0593(4) 0.2257(4) 0.0254(11) Uani 1 1 d . . . . .
H26A H 0.6712 -0.0213 0.1666 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.7262 -0.1223 0.2302 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.6619 -0.0203 0.2667 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.2442(4) 0.5436(3) 0.2193(3) 0.0142(9) Uani 1 1 d . . . . .
C28 C 0.1125(4) 0.5900(3) 0.2203(3) 0.0153(9) Uani 1 1 d . . . . .
C29 C 0.0587(4) 0.6894(3) 0.2385(3) 0.0164(9) Uani 1 1 d . . . . .
H29 H -0.0271 0.7213 0.2355 0.020 Uiso 1 1 calc R . . . .
C30 C 0.1278(4) 0.7424(3) 0.2610(3) 0.0150(9) Uani 1 1 d . . . . .
C31 C 0.2555(4) 0.6918(3) 0.2655(3) 0.0154(9) Uani 1 1 d . . . . .
H31 H 0.3032 0.7241 0.2828 0.019 Uiso 1 1 calc R . . . .
C32 C 0.3151(4) 0.5945(3) 0.2453(3) 0.0160(9) Uani 1 1 d . . . . .
C33 C 0.0250(4) 0.5374(4) 0.2039(3) 0.0181(10) Uani 1 1 d . . . . .
H33 H 0.0682 0.4641 0.2141 0.022 Uiso 1 1 calc R . . . .
C34 C 0.0054(5) 0.5673(4) 0.1074(4) 0.0271(12) Uani 1 1 d . . . . .
H34A H -0.0342 0.6392 0.0941 0.041 Uiso 1 1 calc GR . . . .
H34B H -0.0485 0.5312 0.0989 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.0868 0.5500 0.0689 0.041 Uiso 1 1 calc GR . . . .
C35 C -0.1041(5) 0.5535(4) 0.2670(4) 0.0332(13) Uani 1 1 d . . . . .
H35A H -0.0906 0.5400 0.3268 0.050 Uiso 1 1 calc GR . . . .
H35B H -0.1477 0.5081 0.2610 0.050 Uiso 1 1 calc GR . . . .
H35C H -0.1551 0.6226 0.2527 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.0646(4) 0.8487(3) 0.2815(3) 0.0176(10) Uani 1 1 d . . . . .
H36 H -0.0281 0.8607 0.2897 0.021 Uiso 1 1 calc R . . . .
C37 C 0.1011(5) 0.9298(4) 0.2040(3) 0.0251(11) Uani 1 1 d . . . . .
H37A H 0.1908 0.9225 0.1963 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.0529 0.9963 0.2165 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.0824 0.9212 0.1510 0.038 Uiso 1 1 calc GR . . . .
C38 C 0.0929(5) 0.8619(4) 0.3665(3) 0.0234(11) Uani 1 1 d . . . . .
H38A H 0.0682 0.8118 0.4148 0.035 Uiso 1 1 calc GR . . . .
H38B H 0.0455 0.9288 0.3785 0.035 Uiso 1 1 calc GR . . . .
H38C H 0.1828 0.8535 0.3598 0.035 Uiso 1 1 calc GR . . . .
C39 C 0.4559(4) 0.5455(4) 0.2522(3) 0.0203(10) Uani 1 1 d . . . . .
H39 H 0.4715 0.4717 0.2600 0.024 Uiso 1 1 calc R . . . .
C40 C 0.4914(5) 0.5657(4) 0.3319(4) 0.0255(11) Uani 1 1 d . . . . .
H40A H 0.4865 0.6364 0.3234 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.5770 0.5249 0.3377 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.4331 0.5483 0.3845 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.5426(4) 0.5772(4) 0.1666(4) 0.0247(11) Uani 1 1 d . . . . .
H41A H 0.5205 0.5617 0.1178 0.037 Uiso 1 1 calc GR . . . .
H41B H 0.6301 0.5407 0.1706 0.037 Uiso 1 1 calc GR . . . .
H41C H 0.5318 0.6490 0.1575 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.8541(5) 0.1637(5) 0.0662(4) 0.0357(14) Uani 1 1 d . . . . .
H42A H 0.9052 0.1825 0.0102 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.8664 0.0915 0.0781 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.8793 0.1824 0.1120 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.6737(6) 0.3612(4) 0.0348(4) 0.0385(15) Uani 1 1 d . . . . .
H43A H 0.7129 0.3798 0.0732 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.5845 0.3981 0.0414 0.058 Uiso 1 1 calc GR . . . .
H43C H 0.7145 0.3775 -0.0255 0.058 Uiso 1 1 calc GR . . . .
C44 C 0.6568(5) 0.1915(4) -0.0263(3) 0.0269(11) Uani 1 1 d . . . . .
H44A H 0.7143 0.2084 -0.0796 0.040 Uiso 1 1 calc GR . . . .
H44B H 0.5702 0.2271 -0.0337 0.040 Uiso 1 1 calc GR . . . .
H44C H 0.6677 0.1195 -0.0137 0.040 Uiso 1 1 calc GR . . . .
O1 O 0.6065(3) 0.2010(2) 0.1504(2) 0.0181(7) Uani 1 1 d . . . . .
P1 P 0.33045(11) 0.42238(9) 0.17926(8) 0.0180(2) Uani 1 1 d . . . . .
P2 P 0.69039(11) 0.22803(9) 0.06306(8) 0.0173(2) Uani 1 1 d . . . . .
U1 U 0.41836(2) 0.20549(2) 0.25865(2) 0.01212(5) Uani 1 1 d . . . . .
H1 H 0.256(5) 0.428(4) 0.131(4) 0.034(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.417(6) . ?
C1 C5 1.409(6) . ?
C1 C6 1.524(6) . ?
C1 U1 2.830(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.424(6) . ?
C2 U1 2.835(4) . ?
C3 C4 1.420(6) . ?
C3 C10 1.516(6) . ?
C3 U1 2.820(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(6) . ?
C4 U1 2.732(5) . ?
C5 H5 0.9300 . ?
C5 U1 2.730(4) . ?
C6 C7 1.539(7) . ?
C6 C8 1.535(7) . ?
C6 C9 1.540(7) . ?
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 1.549(7) . ?
C10 C12 1.525(7) . ?
C10 C13 1.542(7) . ?
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 1.409(6) . ?
C14 C18 1.412(6) . ?
C14 C19 1.520(6) . ?
C14 U1 2.871(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.427(6) . ?
C15 U1 2.849(4) . ?
C16 C17 1.417(6) . ?
C16 C23 1.523(6) . ?
C16 U1 2.805(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(6) . ?
C17 U1 2.782(4) . ?
C18 H18 0.9300 . ?
C18 U1 2.782(4) . ?
C19 C20 1.527(6) . ?
C19 C21 1.548(6) . ?
C19 C22 1.541(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.535(6) . ?
C23 C25 1.547(7) . ?
C23 C26 1.537(6) . ?
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 1.408(6) . ?
C27 C32 1.417(6) . ?
C27 P1 1.849(5) . ?
C28 C29 1.407(6) . ?
C28 C33 1.514(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(6) . ?
C30 C31 1.390(6) . ?
C30 C36 1.514(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(6) . ?
C32 C39 1.527(6) . ?
C33 H33 0.9800 . ?
C33 C34 1.534(7) . ?
C33 C35 1.530(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.534(6) . ?
C36 C38 1.527(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.529(7) . ?
C39 C41 1.526(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 P2 1.774(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 P2 1.781(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 P2 1.780(5) . ?
O1 P2 1.512(3) . ?
O1 U1 2.367(3) . ?
P1 U1 2.9468(12) . ?
P1 H1 1.25(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 125.3(4) . . ?
C2 C1 U1 75.7(2) . . ?
C5 C1 C2 106.9(4) . . ?
C5 C1 C6 127.1(4) . . ?
C5 C1 U1 71.4(2) . . ?
C6 C1 U1 125.7(3) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.5(4) . . ?
C1 C2 U1 75.3(2) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 U1 74.8(3) . . ?
U1 C2 H2 116.5 . . ?
C2 C3 C10 128.3(4) . . ?
C2 C3 U1 76.0(3) . . ?
C4 C3 C2 106.1(4) . . ?
C4 C3 C10 125.5(4) . . ?
C4 C3 U1 71.8(3) . . ?
C10 C3 U1 120.5(3) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 U1 78.6(3) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 H4 125.6 . . ?
C5 C4 U1 75.0(3) . . ?
U1 C4 H4 113.1 . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 U1 79.3(2) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 U1 75.1(3) . . ?
U1 C5 H5 112.3 . . ?
C1 C6 C7 111.3(4) . . ?
C1 C6 C8 111.6(4) . . ?
C1 C6 C9 108.1(4) . . ?
C7 C6 C9 107.8(4) . . ?
C8 C6 C7 109.1(4) . . ?
C8 C6 C9 108.8(4) . . ?
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 110.6(4) . . ?
C3 C10 C12 108.8(4) . . ?
C3 C10 C13 110.9(4) . . ?
C12 C10 C11 109.0(4) . . ?
C12 C10 C13 109.0(4) . . ?
C13 C10 C11 108.5(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 C18 106.7(4) . . ?
C15 C14 C19 125.1(4) . . ?
C15 C14 U1 74.9(2) . . ?
C18 C14 C19 126.9(4) . . ?
C18 C14 U1 72.1(3) . . ?
C19 C14 U1 128.4(3) . . ?
C14 C15 H15 125.5 . . ?
C14 C15 C16 109.0(4) . . ?
C14 C15 U1 76.6(2) . . ?
C16 C15 H15 125.5 . . ?
C16 C15 U1 73.7(2) . . ?
U1 C15 H15 116.2 . . ?
C15 C16 C23 124.8(4) . . ?
C15 C16 U1 77.1(2) . . ?
C17 C16 C15 107.3(4) . . ?
C17 C16 C23 126.8(4) . . ?
C17 C16 U1 74.4(2) . . ?
C23 C16 U1 123.9(3) . . ?
C16 C17 H17 126.3 . . ?
C16 C17 U1 76.2(2) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 H17 126.3 . . ?
C18 C17 U1 75.3(3) . . ?
U1 C17 H17 114.6 . . ?
C14 C18 C17 109.5(4) . . ?
C14 C18 H18 125.2 . . ?
C14 C18 U1 79.0(3) . . ?
C17 C18 H18 125.2 . . ?
C17 C18 U1 75.3(3) . . ?
U1 C18 H18 112.6 . . ?
C14 C19 C20 111.1(4) . . ?
C14 C19 C21 107.7(4) . . ?
C14 C19 C22 112.3(4) . . ?
C20 C19 C21 108.4(4) . . ?
C20 C19 C22 110.3(4) . . ?
C22 C19 C21 106.8(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 108.9(4) . . ?
C16 C23 C25 110.6(4) . . ?
C16 C23 C26 112.0(4) . . ?
C24 C23 C25 107.8(4) . . ?
C24 C23 C26 108.1(4) . . ?
C26 C23 C25 109.4(4) . . ?
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 C32 118.7(4) . . ?
C28 C27 P1 122.7(3) . . ?
C32 C27 P1 118.5(3) . . ?
C27 C28 C33 123.0(4) . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 C33 118.1(4) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 C28 123.2(4) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C36 121.0(4) . . ?
C31 C30 C29 116.6(4) . . ?
C31 C30 C36 122.4(4) . . ?
C30 C31 H31 118.6 . . ?
C30 C31 C32 122.7(4) . . ?
C32 C31 H31 118.6 . . ?
C27 C32 C39 121.6(4) . . ?
C31 C32 C27 119.7(4) . . ?
C31 C32 C39 118.7(4) . . ?
C28 C33 H33 106.9 . . ?
C28 C33 C34 111.6(4) . . ?
C28 C33 C35 113.7(4) . . ?
C34 C33 H33 106.9 . . ?
C35 C33 H33 106.9 . . ?
C35 C33 C34 110.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36 107.3 . . ?
C30 C36 C37 111.5(4) . . ?
C30 C36 C38 113.1(4) . . ?
C37 C36 H36 107.3 . . ?
C38 C36 H36 107.3 . . ?
C38 C36 C37 110.0(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39 107.0 . . ?
C32 C39 C40 113.5(4) . . ?
C40 C39 H39 107.0 . . ?
C41 C39 C32 111.1(4) . . ?
C41 C39 H39 107.0 . . ?
C41 C39 C40 110.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C44 H44A 109.5 . . ?
P2 C44 H44B 109.5 . . ?
P2 C44 H44C 109.5 . . ?
P2 O1 U1 158.65(19) . . ?
C27 P1 U1 136.85(15) . . ?
C27 P1 H1 97(2) . . ?
U1 P1 H1 106(2) . . ?
C42 P2 C43 107.9(3) . . ?
C42 P2 C44 105.3(3) . . ?
C44 P2 C43 107.6(3) . . ?
O1 P2 C42 111.2(2) . . ?
O1 P2 C43 111.7(2) . . ?
O1 P2 C44 112.8(2) . . ?
C1 U1 C2 28.97(12) . . ?
C1 U1 C14 162.58(13) . . ?
C1 U1 C15 139.34(12) . . ?
C1 U1 P1 105.24(10) . . ?
C2 U1 C14 157.27(13) . . ?
C2 U1 C15 165.45(12) . . ?
C2 U1 P1 83.63(9) . . ?
C3 U1 C1 48.48(13) . . ?
C3 U1 C2 29.16(13) . . ?
C3 U1 C14 129.56(13) . . ?
C3 U1 C15 143.81(13) . . ?
C3 U1 P1 92.21(9) . . ?
C4 U1 C1 48.58(13) . . ?
C4 U1 C2 48.13(13) . . ?
C4 U1 C3 29.58(12) . . ?
C4 U1 C14 119.39(13) . . ?
C4 U1 C15 119.41(13) . . ?
C4 U1 C16 91.19(13) . . ?
C4 U1 C17 74.00(14) . . ?
C4 U1 C18 91.39(14) . . ?
C4 U1 P1 121.66(10) . . ?
C5 U1 C1 29.29(13) . . ?
C5 U1 C2 48.12(13) . . ?
C5 U1 C3 49.00(13) . . ?
C5 U1 C4 29.94(13) . . ?
C5 U1 C14 133.60(13) . . ?
C5 U1 C15 117.41(13) . . ?
C5 U1 C16 89.33(13) . . ?
C5 U1 C17 86.04(13) . . ?
C5 U1 C18 111.87(13) . . ?
C5 U1 P1 131.56(10) . . ?
C14 U1 P1 91.94(10) . . ?
C15 U1 C14 28.52(12) . . ?
C15 U1 P1 110.91(9) . . ?
C16 U1 C1 115.37(13) . . ?
C16 U1 C2 136.44(13) . . ?
C16 U1 C3 118.82(13) . . ?
C16 U1 C14 48.01(13) . . ?
C16 U1 C15 29.23(12) . . ?
C16 U1 P1 138.94(10) . . ?
C17 U1 C1 115.29(13) . . ?
C17 U1 C2 121.79(13) . . ?
C17 U1 C3 95.83(13) . . ?
C17 U1 C14 48.17(13) . . ?
C17 U1 C15 48.00(13) . . ?
C17 U1 C16 29.38(13) . . ?
C17 U1 C18 29.46(12) . . ?
C17 U1 P1 132.00(10) . . ?
C18 U1 C1 139.29(14) . . ?
C18 U1 C2 130.91(13) . . ?
C18 U1 C3 101.83(13) . . ?
C18 U1 C14 28.87(13) . . ?
C18 U1 C15 47.39(13) . . ?
C18 U1 C16 48.20(13) . . ?
C18 U1 P1 102.64(10) . . ?
O1 U1 C1 86.83(12) . . ?
O1 U1 C2 104.44(12) . . ?
O1 U1 C3 133.00(12) . . ?
O1 U1 C4 130.40(12) . . ?
O1 U1 C5 100.55(12) . . ?
O1 U1 C14 97.44(12) . . ?
O1 U1 C15 78.00(12) . . ?
O1 U1 C16 90.42(12) . . ?
O1 U1 C17 119.74(12) . . ?
O1 U1 C18 124.44(13) . . ?
O1 U1 P1 85.87(8) . . ?

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 -2.0(5) . . . . ?
C1 C2 C3 C10 174.0(4) . . . . ?
C1 C2 C3 U1 -68.0(3) . . . . ?
C2 C1 C5 C4 -2.2(5) . . . . ?
C2 C1 C5 U1 68.0(3) . . . . ?
C2 C1 C6 C7 -162.8(4) . . . . ?
C2 C1 C6 C8 -40.6(6) . . . . ?
C2 C1 C6 C9 79.0(6) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 U1 -68.9(3) . . . . ?
C2 C3 C10 C11 -0.6(7) . . . . ?
C2 C3 C10 C12 -120.2(5) . . . . ?
C2 C3 C10 C13 119.9(5) . . . . ?
C3 C4 C5 C1 0.9(5) . . . . ?
C3 C4 C5 U1 -72.1(3) . . . . ?
C4 C3 C10 C11 174.7(5) . . . . ?
C4 C3 C10 C12 55.1(6) . . . . ?
C4 C3 C10 C13 -64.8(6) . . . . ?
C5 C1 C2 C3 2.6(5) . . . . ?
C5 C1 C2 U1 -65.1(3) . . . . ?
C5 C1 C6 C7 28.0(7) . . . . ?
C5 C1 C6 C8 150.1(5) . . . . ?
C5 C1 C6 C9 -90.3(6) . . . . ?
C6 C1 C2 C3 -168.5(4) . . . . ?
C6 C1 C2 U1 123.8(4) . . . . ?
C6 C1 C5 C4 168.7(4) . . . . ?
C6 C1 C5 U1 -121.1(4) . . . . ?
C10 C3 C4 C5 -175.5(4) . . . . ?
C10 C3 C4 U1 114.9(4) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C14 C15 C16 C23 168.4(4) . . . . ?
C14 C15 C16 U1 -69.1(3) . . . . ?
C15 C14 C18 C17 -2.5(5) . . . . ?
C15 C14 C18 U1 67.4(3) . . . . ?
C15 C14 C19 C20 -176.9(4) . . . . ?
C15 C14 C19 C21 64.5(5) . . . . ?
C15 C14 C19 C22 -52.8(6) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C15 C16 C17 U1 -70.7(3) . . . . ?
C15 C16 C23 C24 -53.5(6) . . . . ?
C15 C16 C23 C25 -171.7(4) . . . . ?
C15 C16 C23 C26 65.9(6) . . . . ?
C16 C17 C18 C14 2.3(5) . . . . ?
C16 C17 C18 U1 -70.1(3) . . . . ?
C17 C16 C23 C24 112.9(5) . . . . ?
C17 C16 C23 C25 -5.3(6) . . . . ?
C17 C16 C23 C26 -127.7(5) . . . . ?
C18 C14 C15 C16 1.7(5) . . . . ?
C18 C14 C15 U1 -65.5(3) . . . . ?
C18 C14 C19 C20 17.8(6) . . . . ?
C18 C14 C19 C21 -100.8(5) . . . . ?
C18 C14 C19 C22 141.9(5) . . . . ?
C19 C14 C15 C16 -166.2(4) . . . . ?
C19 C14 C15 U1 126.6(4) . . . . ?
C19 C14 C18 C17 165.1(4) . . . . ?
C19 C14 C18 U1 -125.0(4) . . . . ?
C23 C16 C17 C18 -169.6(4) . . . . ?
C23 C16 C17 U1 120.9(4) . . . . ?
C27 C28 C29 C30 -3.9(7) . . . . ?
C27 C28 C33 C34 -97.0(5) . . . . ?
C27 C28 C33 C35 137.2(5) . . . . ?
C27 C32 C39 C40 -140.3(4) . . . . ?
C27 C32 C39 C41 93.9(5) . . . . ?
C28 C27 C32 C31 -4.2(7) . . . . ?
C28 C27 C32 C39 175.6(4) . . . . ?
C28 C27 P1 U1 -99.3(4) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C28 C29 C30 C36 -179.0(4) . . . . ?
C29 C28 C33 C34 83.9(5) . . . . ?
C29 C28 C33 C35 -41.9(6) . . . . ?
C29 C30 C31 C32 2.6(7) . . . . ?
C29 C30 C36 C37 -103.7(5) . . . . ?
C29 C30 C36 C38 131.7(5) . . . . ?
C30 C31 C32 C27 -0.3(7) . . . . ?
C30 C31 C32 C39 179.9(4) . . . . ?
C31 C30 C36 C37 77.9(6) . . . . ?
C31 C30 C36 C38 -46.8(6) . . . . ?
C31 C32 C39 C40 39.4(6) . . . . ?
C31 C32 C39 C41 -86.4(5) . . . . ?
C32 C27 C28 C29 6.2(7) . . . . ?
C32 C27 C28 C33 -172.9(4) . . . . ?
C32 C27 P1 U1 84.3(4) . . . . ?
C33 C28 C29 C30 175.1(4) . . . . ?
C36 C30 C31 C32 -178.8(4) . . . . ?
P1 C27 C28 C29 -170.2(3) . . . . ?
P1 C27 C28 C33 10.8(6) . . . . ?
P1 C27 C32 C31 172.3(3) . . . . ?
P1 C27 C32 C39 -8.0(6) . . . . ?
U1 C1 C2 C3 67.7(3) . . . . ?
U1 C1 C5 C4 -70.2(3) . . . . ?
U1 C1 C6 C7 -65.0(5) . . . . ?
U1 C1 C6 C8 57.2(5) . . . . ?
U1 C1 C6 C9 176.8(3) . . . . ?
U1 C2 C3 C4 66.0(3) . . . . ?
U1 C2 C3 C10 -118.0(5) . . . . ?
U1 C3 C4 C5 69.6(3) . . . . ?
U1 C3 C10 C11 -96.7(4) . . . . ?
U1 C3 C10 C12 143.6(3) . . . . ?
U1 C3 C10 C13 23.7(5) . . . . ?
U1 C4 C5 C1 73.0(3) . . . . ?
U1 C14 C15 C16 67.2(3) . . . . ?
U1 C14 C18 C17 -69.9(3) . . . . ?
U1 C14 C19 C20 -78.3(4) . . . . ?
U1 C14 C19 C21 163.2(3) . . . . ?
U1 C14 C19 C22 45.8(5) . . . . ?
U1 C15 C16 C17 68.9(3) . . . . ?
U1 C15 C16 C23 -122.5(4) . . . . ?
U1 C16 C17 C18 69.5(3) . . . . ?
U1 C16 C23 C24 -151.5(3) . . . . ?
U1 C16 C23 C25 90.3(4) . . . . ?
U1 C16 C23 C26 -32.1(5) . . . . ?
U1 C17 C18 C14 72.4(3) . . . . ?
U1 O1 P2 C42 174.8(5) . . . . ?
U1 O1 P2 C43 54.2(6) . . . . ?
U1 O1 P2 C44 -67.1(6) . . . . ?

_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 2.191
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 2043085'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 O P2 U'
_chemical_formula_sum            'C44 H74 O P2 U'
_chemical_formula_weight         919.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2470(4)
_cell_length_b                   13.8930(6)
_cell_length_c                   15.3588(8)
_cell_angle_alpha                77.525(4)
_cell_angle_beta                 76.193(4)
_cell_angle_gamma                75.636(4)
_cell_volume                     2226.10(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.5330
_cell_measurement_theta_min      4.5930
_shelx_estimated_absorpt_T_max   0.214
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    11.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27710
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.136
_diffrn_reflns_theta_min         4.098
_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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -64.00   1.00    1.00    --  -41.49 125.00  90.00   29
  2  ω    -34.00  -7.00   1.00    1.00    --  -41.49 125.00  90.00   27
  3  ω    -70.00  28.00   1.00    1.00    --  -41.49  57.00  30.00   98
  4  ω    -50.00  -2.00   1.00    1.00    --  -41.49 125.00 120.00   48
  5  ω   -112.00 -21.00   1.00    1.00    --  -41.49 -57.00-120.00   91
  6  ω    -22.00  69.00   1.00    1.00    --   41.49 -57.00  90.00   91
  7  ω     30.00 113.00   1.00    1.00    --  104.69-112.00  12.00   83
  8  ω     33.00  63.00   1.00    1.00    --  104.69 -61.00-150.00   30
  9  ω     45.00 122.00   1.00    1.00    --  104.69 -77.00   0.00   77
 10  ω     41.00 130.00   1.00    1.00    --  104.69 -45.00  90.00   89
 11  ω     63.00  89.00   1.00    1.00    --  104.69 -94.00 -60.00   26
 12  ω     38.00 124.00   1.00    1.00    --  104.69 -45.00   0.00   86
 13  ω     79.00 109.00   1.00    1.00    --  104.69 -94.00  90.00   30
 14  ω     61.00  90.00   1.00    1.00    --  104.69 -94.00-180.00   29
 15  ω     46.00 110.00   1.00    1.00    --  104.69 -45.00-150.00   64
 16  ω    108.00 171.00   1.00    1.00    --  104.69  77.00 150.00   63
 17  ω     63.00 109.00   1.00    1.00    --  104.69 -94.00-150.00   46
 18  ω     18.00 173.00   1.00    1.00    --  104.69   0.00 150.00  155
;
_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      0.0626566000
_diffrn_orient_matrix_UB_12      0.0490512000
_diffrn_orient_matrix_UB_13      0.0529389000
_diffrn_orient_matrix_UB_21      -0.0433269000
_diffrn_orient_matrix_UB_22      -0.0702688000
_diffrn_orient_matrix_UB_23      0.0881431000
_diffrn_orient_matrix_UB_31      0.1224147000
_diffrn_orient_matrix_UB_32      -0.0783148000
_diffrn_orient_matrix_UB_33      -0.0200439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7941
_reflns_number_total             8521
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.592
_refine_diff_density_min         -2.570
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+6.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_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. Rigid bond restraints
 C42, C43, C44, P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim P2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) = Uanis(C44)
4.a Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C31(H31)
4.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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2653(5) 0.1669(4) 0.1688(4) 0.0215(10) Uani 1 1 d . . . . .
C2 C 0.3891(5) 0.1150(4) 0.1399(4) 0.0231(11) Uani 1 1 d . . . . .
H2 H 0.4383 0.1284 0.0825 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4262(6) 0.0398(4) 0.2115(4) 0.0302(13) Uani 1 1 d . . . . .
C4 C 0.3271(6) 0.0480(4) 0.2861(4) 0.0317(13) Uani 1 1 d . . . . .
H4 H 0.3257 0.0079 0.3432 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2291(6) 0.1274(4) 0.2603(4) 0.0322(13) Uani 1 1 d . . . . .
H5 H 0.1534 0.1495 0.2980 0.039 Uiso 1 1 calc R . . . .
C6 C 0.1803(5) 0.2336(4) 0.1056(4) 0.0244(11) Uani 1 1 d . . . . .
C7 C 0.1530(5) 0.1624(4) 0.0514(4) 0.0299(12) Uani 1 1 d . . . . .
H7A H 0.2304 0.1283 0.0189 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.1014 0.2010 0.0091 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.1102 0.1137 0.0927 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.0571(5) 0.2841(5) 0.1608(5) 0.0342(14) Uani 1 1 d . . . . .
H8A H 0.0092 0.2341 0.1922 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.0103 0.3335 0.1207 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.0747 0.3163 0.2043 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.2430(5) 0.3132(4) 0.0372(4) 0.0283(12) Uani 1 1 d . . . . .
H9A H 0.2686 0.3541 0.0693 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.1846 0.3549 0.0010 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.3148 0.2802 -0.0016 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.5391(6) -0.0477(5) 0.2009(5) 0.0392(14) Uani 1 1 d . U . . .
C11 C 0.6602(7) -0.0131(6) 0.1633(6) 0.0559(19) Uani 1 1 d . U . . .
H11A H 0.6582 0.0256 0.1036 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.7282 -0.0706 0.1599 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.6716 0.0280 0.2023 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.5442(8) -0.1200(6) 0.2922(6) 0.059(2) Uani 1 1 d . U . . .
H12A H 0.5597 -0.0860 0.3353 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.6103 -0.1779 0.2832 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.4658 -0.1411 0.3149 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.5198(5) -0.1070(4) 0.1333(4) 0.0303(12) Uani 1 1 d . U . . .
H13A H 0.4436 -0.1312 0.1565 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.5889 -0.1631 0.1254 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.5149 -0.0636 0.0758 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.3398(5) 0.2439(4) 0.4500(4) 0.0231(11) Uani 1 1 d . . . . .
C15 C 0.4510(5) 0.2822(4) 0.4198(3) 0.0216(10) Uani 1 1 d . . . . .
H15 H 0.4560 0.3492 0.4143 0.026 Uiso 1 1 calc R . . . .
C16 C 0.5532(5) 0.2023(4) 0.3994(3) 0.0214(10) Uani 1 1 d . . . . .
C17 C 0.5053(5) 0.1148(4) 0.4134(4) 0.0232(11) Uani 1 1 d . . . . .
H17 H 0.5514 0.0512 0.4036 0.028 Uiso 1 1 calc R . . . .
C18 C 0.3752(5) 0.1405(4) 0.4450(4) 0.0244(11) Uani 1 1 d . . . . .
H18 H 0.3210 0.0960 0.4602 0.029 Uiso 1 1 calc R . . . .
C19 C 0.2095(5) 0.2986(4) 0.4910(4) 0.0276(12) Uani 1 1 d . . . . .
C20 C 0.1095(5) 0.2779(5) 0.4484(4) 0.0355(14) Uani 1 1 d . . . . .
H20A H 0.1236 0.3044 0.3845 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.0279 0.3099 0.4770 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.1146 0.2066 0.4570 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.2009(5) 0.4118(4) 0.4788(4) 0.0348(14) Uani 1 1 d . . . . .
H21A H 0.2605 0.4244 0.5083 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.1181 0.4437 0.5051 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.2189 0.4387 0.4151 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.1847(5) 0.2568(5) 0.5935(4) 0.0347(14) Uani 1 1 d . . . . .
H22A H 0.1915 0.1852 0.6023 0.052 Uiso 1 1 calc GR . . . .
H22B H 0.1021 0.2879 0.6210 0.052 Uiso 1 1 calc GR . . . .
H22C H 0.2452 0.2710 0.6211 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.6914(5) 0.2076(4) 0.3803(4) 0.0221(11) Uani 1 1 d . . . . .
C24 C 0.7127(5) 0.3117(4) 0.3299(5) 0.0326(13) Uani 1 1 d . . . . .
H24A H 0.6871 0.3253 0.2724 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.7999 0.3130 0.3200 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.6646 0.3621 0.3656 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.7310(5) 0.1876(5) 0.4736(4) 0.0360(14) Uani 1 1 d . . . . .
H25A H 0.6801 0.2373 0.5092 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.8173 0.1914 0.4644 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.7202 0.1217 0.5050 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.7743(5) 0.1267(4) 0.3261(4) 0.0259(11) Uani 1 1 d . . . . .
H26A H 0.7613 0.0615 0.3580 0.039 Uiso 1 1 calc GR . . . .
H26B H 0.8605 0.1296 0.3191 0.039 Uiso 1 1 calc GR . . . .
H26C H 0.7529 0.1383 0.2673 0.039 Uiso 1 1 calc GR . . . .
C27 C 0.2684(5) 0.5458(4) 0.2324(3) 0.0207(10) Uani 1 1 d . . . . .
C28 C 0.1496(5) 0.5939(4) 0.2103(3) 0.0212(10) Uani 1 1 d . . . . .
C29 C 0.1051(5) 0.6972(4) 0.2115(4) 0.0224(11) Uani 1 1 d . . . . .
H29 H 0.0280 0.7274 0.1956 0.027 Uiso 1 1 calc R . . . .
C30 C 0.1716(5) 0.7563(4) 0.2353(4) 0.0221(11) Uani 1 1 d . . . . .
C31 C 0.2865(5) 0.7068(4) 0.2592(4) 0.0226(11) Uani 1 1 d . . . . .
H31 H 0.3326 0.7444 0.2761 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3358(5) 0.6042(4) 0.2592(3) 0.0205(10) Uani 1 1 d . . . . .
C33 C 0.0660(5) 0.5338(4) 0.1914(4) 0.0249(11) Uani 1 1 d . . . . .
H33 H 0.1184 0.4684 0.1796 0.030 Uiso 1 1 calc R . . . .
C34 C -0.0340(6) 0.5135(5) 0.2748(5) 0.0384(15) Uani 1 1 d . . . . .
H34A H 0.0049 0.4809 0.3258 0.058 Uiso 1 1 calc GR . . . .
H34B H -0.0820 0.4707 0.2636 0.058 Uiso 1 1 calc GR . . . .
H34C H -0.0882 0.5761 0.2878 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.0070(7) 0.5811(6) 0.1084(5) 0.0496(18) Uani 1 1 d . . . . .
H35A H -0.0501 0.6432 0.1194 0.074 Uiso 1 1 calc GR . . . .
H35B H -0.0376 0.5357 0.0973 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.0713 0.5941 0.0564 0.074 Uiso 1 1 calc GR . . . .
C36 C 0.1247(5) 0.8686(4) 0.2373(4) 0.0261(12) Uani 1 1 d . . . . .
H36 H 0.1927 0.9024 0.2033 0.031 Uiso 1 1 calc R . . . .
C37 C 0.0102(6) 0.9158(4) 0.1925(4) 0.0344(14) Uani 1 1 d . . . . .
H37A H 0.0282 0.9005 0.1320 0.052 Uiso 1 1 calc GR . . . .
H37B H -0.0083 0.9876 0.1897 0.052 Uiso 1 1 calc GR . . . .
H37C H -0.0605 0.8889 0.2277 0.052 Uiso 1 1 calc GR . . . .
C38 C 0.0954(6) 0.8894(4) 0.3349(4) 0.0341(13) Uani 1 1 d . . . . .
H38A H 0.0296 0.8564 0.3703 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.0692 0.9607 0.3346 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.1690 0.8641 0.3610 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.4621(5) 0.5588(4) 0.2868(4) 0.0250(11) Uani 1 1 d . . . . .
H39 H 0.4789 0.4860 0.2876 0.030 Uiso 1 1 calc R . . . .
C40 C 0.5686(5) 0.6001(4) 0.2191(4) 0.0324(13) Uani 1 1 d . . . . .
H40A H 0.5665 0.5925 0.1589 0.049 Uiso 1 1 calc GR . . . .
H40B H 0.6473 0.5635 0.2345 0.049 Uiso 1 1 calc GR . . . .
H40C H 0.5590 0.6701 0.2214 0.049 Uiso 1 1 calc GR . . . .
C41 C 0.4613(6) 0.5755(5) 0.3828(4) 0.0350(14) Uani 1 1 d . . . . .
H41A H 0.4535 0.6459 0.3824 0.053 Uiso 1 1 calc GR . . . .
H41B H 0.5380 0.5384 0.4011 0.053 Uiso 1 1 calc GR . . . .
H41C H 0.3919 0.5524 0.4247 0.053 Uiso 1 1 calc GR . . . .
C42 C 0.5932(5) 0.2851(5) -0.0194(4) 0.0330(6) Uani 1 1 d . U . . .
H42A H 0.5068 0.3179 -0.0057 0.049 Uiso 1 1 calc GR . . . .
H42B H 0.5990 0.2181 -0.0294 0.049 Uiso 1 1 calc GR . . . .
H42C H 0.6349 0.3225 -0.0731 0.049 Uiso 1 1 calc GR . . . .
C43 C 0.6708(6) 0.4058(5) 0.0733(5) 0.0378(8) Uani 1 1 d . U . . .
H43A H 0.7004 0.4374 0.0125 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.7267 0.4062 0.1116 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.5886 0.4421 0.0961 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.8205(5) 0.2113(5) 0.0464(4) 0.0330(6) Uani 1 1 d . U . . .
H44A H 0.8202 0.1435 0.0419 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.8638 0.2102 0.0935 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.8622 0.2434 -0.0105 0.049 Uiso 1 1 calc GR . . . .
O1 O 0.5987(3) 0.2305(3) 0.1623(2) 0.0229(8) Uani 1 1 d . . . . .
P1 P 0.33247(12) 0.41195(9) 0.22407(9) 0.0223(3) Uani 1 1 d . . . . .
P2 P 0.66467(12) 0.27907(11) 0.07253(10) 0.0266(3) Uani 1 1 d . U . . .
U1 U 0.41009(2) 0.22521(2) 0.26745(2) 0.01813(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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(7) . ?
C1 C5 1.396(8) . ?
C1 C6 1.526(7) . ?
C1 U1 2.822(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(8) . ?
C2 U1 2.817(5) . ?
C3 C4 1.398(9) . ?
C3 C10 1.529(8) . ?
C3 U1 2.839(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(8) . ?
C4 U1 2.780(6) . ?
C5 H5 0.9300 . ?
C5 U1 2.747(6) . ?
C6 C7 1.547(8) . ?
C6 C8 1.531(7) . ?
C6 C9 1.535(8) . ?
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 1.499(10) . ?
C10 C12 1.542(11) . ?
C10 C13 1.539(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 1.418(8) . ?
C14 C18 1.406(7) . ?
C14 C19 1.528(7) . ?
C14 U1 2.776(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(7) . ?
C15 U1 2.795(5) . ?
C16 C17 1.404(8) . ?
C16 C23 1.530(7) . ?
C16 U1 2.796(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(7) . ?
C17 U1 2.715(5) . ?
C18 H18 0.9300 . ?
C18 U1 2.703(5) . ?
C19 C20 1.539(8) . ?
C19 C21 1.525(8) . ?
C19 C22 1.538(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 1.532(8) . ?
C23 C25 1.550(8) . ?
C23 C26 1.529(7) . ?
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 1.422(7) . ?
C27 C32 1.415(8) . ?
C27 P1 1.840(5) . ?
C28 C29 1.400(7) . ?
C28 C33 1.513(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(8) . ?
C30 C31 1.398(7) . ?
C30 C36 1.522(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(7) . ?
C32 C39 1.525(7) . ?
C33 H33 0.9800 . ?
C33 C34 1.517(8) . ?
C33 C35 1.523(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.540(8) . ?
C36 C38 1.530(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.527(8) . ?
C39 C41 1.538(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 P2 1.761(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 P2 1.782(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 P2 1.769(5) . ?
O1 P2 1.506(4) . ?
O1 U1 2.346(4) . ?
P1 U1 2.5188(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 125.0(5) . . ?
C2 C1 U1 75.3(3) . . ?
C5 C1 C2 106.7(5) . . ?
C5 C1 C6 126.8(5) . . ?
C5 C1 U1 72.5(3) . . ?
C6 C1 U1 128.6(3) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 U1 75.7(3) . . ?
C3 C2 C1 109.4(5) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 U1 76.4(3) . . ?
U1 C2 H2 114.6 . . ?
C2 C3 C10 124.9(6) . . ?
C2 C3 U1 74.7(3) . . ?
C4 C3 C2 106.8(5) . . ?
C4 C3 C10 126.9(5) . . ?
C4 C3 U1 73.3(3) . . ?
C10 C3 U1 128.2(4) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(5) . . ?
C3 C4 U1 78.0(3) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 73.9(3) . . ?
U1 C4 H4 114.6 . . ?
C1 C5 C4 108.4(5) . . ?
C1 C5 H5 125.8 . . ?
C1 C5 U1 78.5(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 U1 76.4(3) . . ?
U1 C5 H5 111.8 . . ?
C1 C6 C7 106.0(4) . . ?
C1 C6 C8 110.5(5) . . ?
C1 C6 C9 112.7(4) . . ?
C8 C6 C7 109.3(4) . . ?
C8 C6 C9 110.4(4) . . ?
C9 C6 C7 107.9(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 C12 110.4(6) . . ?
C3 C10 C13 107.2(5) . . ?
C11 C10 C3 112.7(6) . . ?
C11 C10 C12 111.0(6) . . ?
C11 C10 C13 107.9(6) . . ?
C13 C10 C12 107.4(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 C19 128.0(5) . . ?
C15 C14 U1 76.0(3) . . ?
C18 C14 C15 106.2(4) . . ?
C18 C14 C19 125.5(5) . . ?
C18 C14 U1 72.3(3) . . ?
C19 C14 U1 122.4(3) . . ?
C14 C15 H15 125.5 . . ?
C14 C15 U1 74.5(3) . . ?
C16 C15 C14 109.0(5) . . ?
C16 C15 H15 125.5 . . ?
C16 C15 U1 75.4(3) . . ?
U1 C15 H15 116.5 . . ?
C15 C16 C23 125.6(5) . . ?
C15 C16 U1 75.3(3) . . ?
C17 C16 C15 107.5(5) . . ?
C17 C16 C23 126.3(4) . . ?
C17 C16 U1 72.1(3) . . ?
C23 C16 U1 125.5(3) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.7(4) . . ?
C16 C17 U1 78.5(3) . . ?
C18 C17 H17 126.1 . . ?
C18 C17 U1 74.5(3) . . ?
U1 C17 H17 113.4 . . ?
C14 C18 C17 109.5(5) . . ?
C14 C18 H18 125.3 . . ?
C14 C18 U1 78.0(3) . . ?
C17 C18 H18 125.3 . . ?
C17 C18 U1 75.4(3) . . ?
U1 C18 H18 113.4 . . ?
C14 C19 C20 110.5(4) . . ?
C14 C19 C22 107.4(4) . . ?
C21 C19 C14 111.7(5) . . ?
C21 C19 C20 109.9(5) . . ?
C21 C19 C22 108.5(5) . . ?
C22 C19 C20 108.8(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 111.5(4) . . ?
C16 C23 C25 107.0(4) . . ?
C24 C23 C25 108.9(5) . . ?
C26 C23 C16 112.0(4) . . ?
C26 C23 C24 109.5(4) . . ?
C26 C23 C25 107.7(4) . . ?
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 120.5(4) . . ?
C32 C27 C28 118.0(4) . . ?
C32 C27 P1 121.5(4) . . ?
C27 C28 C33 120.9(4) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 C33 119.0(4) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.7(5) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 116.3(5) . . ?
C29 C30 C36 123.6(4) . . ?
C31 C30 C36 120.2(5) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.6(5) . . ?
C32 C31 H31 118.2 . . ?
C27 C32 C39 121.9(4) . . ?
C31 C32 C27 119.3(5) . . ?
C31 C32 C39 118.8(5) . . ?
C28 C33 H33 107.1 . . ?
C28 C33 C34 110.3(5) . . ?
C28 C33 C35 114.4(5) . . ?
C34 C33 H33 107.1 . . ?
C34 C33 C35 110.5(5) . . ?
C35 C33 H33 107.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36 107.4 . . ?
C30 C36 C37 113.8(5) . . ?
C30 C36 C38 110.7(5) . . ?
C37 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C38 C36 C37 109.9(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39 107.7 . . ?
C32 C39 C40 112.1(4) . . ?
C32 C39 C41 111.7(4) . . ?
C40 C39 H39 107.7 . . ?
C40 C39 C41 109.6(5) . . ?
C41 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C44 H44A 109.5 . . ?
P2 C44 H44B 109.5 . . ?
P2 C44 H44C 109.5 . . ?
P2 O1 U1 147.5(2) . . ?
C27 P1 U1 161.41(18) . . ?
C42 P2 C43 105.5(3) . . ?
C42 P2 C44 107.4(3) . . ?
C44 P2 C43 107.5(3) . . ?
O1 P2 C42 113.8(3) . . ?
O1 P2 C43 112.3(3) . . ?
O1 P2 C44 110.1(2) . . ?
C1 U1 C3 48.02(15) . . ?
C2 U1 C1 29.05(14) . . ?
C2 U1 C3 28.83(15) . . ?
C4 U1 C1 48.06(16) . . ?
C4 U1 C2 47.45(17) . . ?
C4 U1 C3 28.79(18) . . ?
C4 U1 C15 119.79(17) . . ?
C4 U1 C16 108.65(16) . . ?
C5 U1 C1 29.00(17) . . ?
C5 U1 C2 47.81(17) . . ?
C5 U1 C3 48.27(18) . . ?
C5 U1 C4 29.69(17) . . ?
C5 U1 C14 98.17(17) . . ?
C5 U1 C15 127.55(17) . . ?
C5 U1 C16 131.21(17) . . ?
C14 U1 C1 125.02(16) . . ?
C14 U1 C2 142.99(16) . . ?
C14 U1 C3 120.75(17) . . ?
C14 U1 C4 96.16(17) . . ?
C14 U1 C15 29.49(15) . . ?
C14 U1 C16 48.86(14) . . ?
C15 U1 C1 154.08(15) . . ?
C15 U1 C2 164.43(15) . . ?
C15 U1 C3 135.61(16) . . ?
C15 U1 C16 29.27(14) . . ?
C16 U1 C1 156.69(15) . . ?
C16 U1 C2 138.04(14) . . ?
C16 U1 C3 112.08(15) . . ?
C17 U1 C1 127.30(16) . . ?
C17 U1 C2 115.83(15) . . ?
C17 U1 C3 87.17(16) . . ?
C17 U1 C4 79.24(17) . . ?
C17 U1 C5 102.91(17) . . ?
C17 U1 C14 49.45(14) . . ?
C17 U1 C15 48.67(15) . . ?
C17 U1 C16 29.47(16) . . ?
C18 U1 C1 113.13(16) . . ?
C18 U1 C2 118.26(16) . . ?
C18 U1 C3 92.14(17) . . ?
C18 U1 C4 71.36(17) . . ?
C18 U1 C5 84.28(18) . . ?
C18 U1 C14 29.70(15) . . ?
C18 U1 C15 48.47(16) . . ?
C18 U1 C16 48.75(16) . . ?
C18 U1 C17 30.13(15) . . ?
O1 U1 C1 102.24(14) . . ?
O1 U1 C2 78.28(14) . . ?
O1 U1 C3 84.74(16) . . ?
O1 U1 C4 113.20(16) . . ?
O1 U1 C5 126.06(16) . . ?
O1 U1 C14 132.32(14) . . ?
O1 U1 C15 103.67(14) . . ?
O1 U1 C16 85.37(14) . . ?
O1 U1 C17 98.62(14) . . ?
O1 U1 C18 128.68(14) . . ?
O1 U1 P1 91.48(9) . . ?
P1 U1 C1 95.65(10) . . ?
P1 U1 C2 112.48(11) . . ?
P1 U1 C3 140.98(12) . . ?
P1 U1 C4 138.32(13) . . ?
P1 U1 C5 108.63(13) . . ?
P1 U1 C14 89.95(11) . . ?
P1 U1 C15 83.02(11) . . ?
P1 U1 C16 106.25(11) . . ?
P1 U1 C17 131.68(12) . . ?
P1 U1 C18 119.30(11) . . ?

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 -2.4(6) . . . . ?
C1 C2 C3 C10 164.6(5) . . . . ?
C1 C2 C3 U1 -69.2(4) . . . . ?
C2 C1 C5 C4 -3.2(6) . . . . ?
C2 C1 C5 U1 68.1(4) . . . . ?
C2 C1 C6 C7 66.2(6) . . . . ?
C2 C1 C6 C8 -175.5(5) . . . . ?
C2 C1 C6 C9 -51.6(7) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 U1 -67.8(4) . . . . ?
C2 C3 C10 C11 60.1(8) . . . . ?
C2 C3 C10 C12 -175.1(6) . . . . ?
C2 C3 C10 C13 -58.4(8) . . . . ?
C3 C4 C5 C1 1.8(7) . . . . ?
C3 C4 C5 U1 -71.0(4) . . . . ?
C4 C3 C10 C11 -135.5(7) . . . . ?
C4 C3 C10 C12 -10.7(9) . . . . ?
C4 C3 C10 C13 105.9(7) . . . . ?
C5 C1 C2 C3 3.5(6) . . . . ?
C5 C1 C2 U1 -66.2(4) . . . . ?
C5 C1 C6 C7 -97.9(6) . . . . ?
C5 C1 C6 C8 20.4(8) . . . . ?
C5 C1 C6 C9 144.4(6) . . . . ?
C6 C1 C2 C3 -163.2(5) . . . . ?
C6 C1 C2 U1 127.1(5) . . . . ?
C6 C1 C5 C4 163.2(5) . . . . ?
C6 C1 C5 U1 -125.5(5) . . . . ?
C10 C3 C4 C5 -166.2(6) . . . . ?
C10 C3 C4 U1 125.6(6) . . . . ?
C14 C15 C16 C17 2.2(6) . . . . ?
C14 C15 C16 C23 -169.0(5) . . . . ?
C14 C15 C16 U1 67.6(4) . . . . ?
C15 C14 C18 C17 0.6(6) . . . . ?
C15 C14 C18 U1 -69.0(4) . . . . ?
C15 C14 C19 C20 135.1(6) . . . . ?
C15 C14 C19 C21 12.4(8) . . . . ?
C15 C14 C19 C22 -106.4(6) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C15 C16 C17 U1 67.5(4) . . . . ?
C15 C16 C23 C24 -34.7(7) . . . . ?
C15 C16 C23 C25 84.3(6) . . . . ?
C15 C16 C23 C26 -157.8(5) . . . . ?
C16 C17 C18 C14 0.8(6) . . . . ?
C16 C17 C18 U1 72.1(4) . . . . ?
C17 C16 C23 C24 155.7(5) . . . . ?
C17 C16 C23 C25 -85.4(6) . . . . ?
C17 C16 C23 C26 32.5(7) . . . . ?
C18 C14 C15 C16 -1.8(6) . . . . ?
C18 C14 C15 U1 66.4(4) . . . . ?
C18 C14 C19 C20 -53.0(7) . . . . ?
C18 C14 C19 C21 -175.6(5) . . . . ?
C18 C14 C19 C22 65.5(7) . . . . ?
C19 C14 C15 C16 171.4(5) . . . . ?
C19 C14 C15 U1 -120.4(5) . . . . ?
C19 C14 C18 C17 -172.8(5) . . . . ?
C19 C14 C18 U1 117.6(5) . . . . ?
C23 C16 C17 C18 169.3(5) . . . . ?
C23 C16 C17 U1 -121.3(5) . . . . ?
C27 C28 C29 C30 -1.3(8) . . . . ?
C27 C28 C33 C34 99.7(6) . . . . ?
C27 C28 C33 C35 -135.1(6) . . . . ?
C27 C32 C39 C40 112.9(6) . . . . ?
C27 C32 C39 C41 -123.6(6) . . . . ?
C28 C27 C32 C31 -2.8(7) . . . . ?
C28 C27 C32 C39 178.2(5) . . . . ?
C28 C27 P1 U1 -113.8(6) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C28 C29 C30 C36 -179.7(5) . . . . ?
C29 C28 C33 C34 -76.4(6) . . . . ?
C29 C28 C33 C35 48.8(7) . . . . ?
C29 C30 C31 C32 0.7(8) . . . . ?
C29 C30 C36 C37 -11.7(8) . . . . ?
C29 C30 C36 C38 112.6(6) . . . . ?
C30 C31 C32 C27 1.0(8) . . . . ?
C30 C31 C32 C39 -180.0(5) . . . . ?
C31 C30 C36 C37 169.1(5) . . . . ?
C31 C30 C36 C38 -66.5(7) . . . . ?
C31 C32 C39 C40 -66.1(6) . . . . ?
C31 C32 C39 C41 57.4(7) . . . . ?
C32 C27 C28 C29 2.9(7) . . . . ?
C32 C27 C28 C33 -173.1(5) . . . . ?
C32 C27 P1 U1 67.2(8) . . . . ?
C33 C28 C29 C30 174.8(5) . . . . ?
C36 C30 C31 C32 179.9(5) . . . . ?
P1 C27 C28 C29 -176.0(4) . . . . ?
P1 C27 C28 C33 7.9(7) . . . . ?
P1 C27 C32 C31 176.2(4) . . . . ?
P1 C27 C32 C39 -2.8(7) . . . . ?
U1 C1 C2 C3 69.7(4) . . . . ?
U1 C1 C5 C4 -71.3(4) . . . . ?
U1 C1 C6 C7 165.5(4) . . . . ?
U1 C1 C6 C8 -76.3(6) . . . . ?
U1 C1 C6 C9 47.7(6) . . . . ?
U1 C2 C3 C4 66.8(4) . . . . ?
U1 C2 C3 C10 -126.2(6) . . . . ?
U1 C3 C4 C5 68.2(4) . . . . ?
U1 C3 C10 C11 -37.9(8) . . . . ?
U1 C3 C10 C12 86.9(7) . . . . ?
U1 C3 C10 C13 -156.5(4) . . . . ?
U1 C4 C5 C1 72.7(4) . . . . ?
U1 C14 C15 C16 -68.2(4) . . . . ?
U1 C14 C18 C17 69.6(4) . . . . ?
U1 C14 C19 C20 37.5(6) . . . . ?
U1 C14 C19 C21 -85.1(5) . . . . ?
U1 C14 C19 C22 156.1(4) . . . . ?
U1 C15 C16 C17 -65.4(4) . . . . ?
U1 C15 C16 C23 123.4(5) . . . . ?
U1 C16 C17 C18 -69.4(4) . . . . ?
U1 C16 C23 C24 62.6(5) . . . . ?
U1 C16 C23 C25 -178.4(3) . . . . ?
U1 C16 C23 C26 -60.5(5) . . . . ?
U1 C17 C18 C14 -71.4(4) . . . . ?
U1 O1 P2 C42 -51.9(5) . . . . ?
U1 O1 P2 C43 67.8(5) . . . . ?
U1 O1 P2 C44 -172.4(4) . . . . ?

_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 2.958
_oxdiff_exptl_absorpt_empirical_full_min 0.401
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2043084'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H51 Cl O P U'
_chemical_formula_sum            'C29 H51 Cl O P U'
_chemical_formula_weight         720.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1P1Cl1Si1U1
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.30130(10)
_cell_length_b                   11.9655(2)
_cell_length_c                   29.1545(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5810(10)
_cell_angle_gamma                90
_cell_volume                     3593.41(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      73.1730
_cell_measurement_theta_min      3.9890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19721
_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_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.410
_diffrn_reflns_theta_min         3.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(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 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -21.00   1.00    1.00    --  -41.49  57.00 150.00   49
  2  ω   -115.00 -16.00   1.00    1.00    --  -41.49 -57.00 -30.00   99
  3  ω    -46.00 -17.00   1.00    1.00    --  -41.49 -37.00-150.00   29
  4  ω   -114.00 -50.00   1.00    1.00    --  -41.49 -37.00-150.00   64
  5  ω     46.00 124.00   1.00    1.00    --  107.19 -30.00  60.00   78
  6  ω    104.00 135.00   1.00    1.00    --  107.19  45.00 -30.00   31
  7  ω     48.00  80.00   1.00    1.00    --  107.19 -61.00 -60.00   32
  8  ω     83.00 164.00   1.00    1.00    --  107.19  61.00  90.00   81
  9  ω     61.00  87.00   1.00    1.00    --  107.19 -94.00 -30.00   26
 10  ω     32.00  58.00   1.00    1.00    --  107.19 -94.00 -30.00   26
 11  ω    102.00 136.00   1.00    1.00    --  107.19 -61.00 -60.00   34
 12  ω    114.00 178.00   1.00    1.00    --  107.19 125.00 150.00   64
 13  ω     86.00 162.00   1.00    1.00    --  107.19  30.00  30.00   76
;
_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      -0.0558121000
_diffrn_orient_matrix_UB_12      -0.1174319000
_diffrn_orient_matrix_UB_13      0.0087310000
_diffrn_orient_matrix_UB_21      0.1008082000
_diffrn_orient_matrix_UB_22      -0.0183190000
_diffrn_orient_matrix_UB_23      0.0387006000
_diffrn_orient_matrix_UB_31      -0.0952718000
_diffrn_orient_matrix_UB_32      0.0495545000
_diffrn_orient_matrix_UB_33      0.0349205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6645
_reflns_number_total             7007
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21')=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C16(H16), C18(H18)
4.b 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), C20'(H20D,H20E,H20F), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.4529(4) 0.7190(3) 0.43130(12) 0.0155(7) Uani 1 1 d . . . . .
C2 C 0.3894(4) 0.8181(3) 0.41824(13) 0.0153(7) Uani 1 1 d . . . . .
H2 H 0.4259 0.8753 0.4010 0.018 Uiso 1 1 calc R . . . .
C3 C 0.2607(4) 0.8174(3) 0.43537(13) 0.0152(7) Uani 1 1 d . . . . .
C4 C 0.2447(4) 0.7142(3) 0.45825(13) 0.0165(8) Uani 1 1 d . . . . .
H4 H 0.1698 0.6903 0.4728 0.020 Uiso 1 1 calc R . . . .
C5 C 0.3617(4) 0.6537(3) 0.45522(13) 0.0164(8) Uani 1 1 d . . . . .
H5 H 0.3764 0.5825 0.4670 0.020 Uiso 1 1 calc R . . . .
C6 C 0.5962(4) 0.6941(4) 0.42476(15) 0.0216(8) Uani 1 1 d . . . . .
C7 C 0.6291(4) 0.5735(4) 0.43707(17) 0.0306(10) Uani 1 1 d . . . . .
H7A H 0.6144 0.5616 0.4692 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.7186 0.5591 0.4303 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.5750 0.5238 0.4194 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.6743(4) 0.7735(5) 0.45637(19) 0.0384(12) Uani 1 1 d . . . . .
H8A H 0.6522 0.8495 0.4493 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.7654 0.7621 0.4517 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.6537 0.7581 0.4878 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.6384(4) 0.7161(4) 0.37491(15) 0.0252(9) Uani 1 1 d . . . . .
H9A H 0.5909 0.6677 0.3545 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.7296 0.7018 0.3722 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.6207 0.7926 0.3670 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.1676(4) 0.9156(4) 0.43341(16) 0.0256(9) Uani 1 1 d . . . . .
C11 C 0.2239(4) 1.0110(4) 0.46352(17) 0.0302(10) Uani 1 1 d . . . . .
H11A H 0.2349 0.9849 0.4945 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.1653 1.0734 0.4631 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.3064 1.0337 0.4517 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.1504(4) 0.9585(4) 0.38430(16) 0.0281(10) Uani 1 1 d . . . . .
H12A H 0.2329 0.9817 0.3727 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.0916 1.0208 0.3841 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.1157 0.8998 0.3653 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.0340(4) 0.8842(4) 0.45227(19) 0.0362(12) Uani 1 1 d . . . . .
H13A H -0.0015 0.8233 0.4347 0.054 Uiso 1 1 calc GR . . . .
H13B H -0.0230 0.9475 0.4501 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.0430 0.8621 0.4838 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.0611(4) 0.4945(3) 0.37800(13) 0.0139(7) Uani 1 1 d . . . . .
C15 C 0.0119(3) 0.5996(3) 0.39265(13) 0.0147(7) Uani 1 1 d . . . . .
H15 H -0.0074 0.6192 0.4227 0.018 Uiso 1 1 calc R . . . .
C16 C -0.0025(3) 0.6691(3) 0.35388(15) 0.0169(8) Uani 1 1 d . U . . .
H16 H -0.0323 0.7425 0.3542 0.020 Uiso 1 1 calc R . . . .
C17 C 0.0356(4) 0.6091(3) 0.31457(13) 0.0156(7) Uani 1 1 d . . . . .
C18 C 0.0767(3) 0.5029(3) 0.33014(12) 0.0138(7) Uani 1 1 d . . . . .
H18 H 0.1093 0.4466 0.3115 0.017 Uiso 1 1 calc R . . . .
C19 C 0.0789(4) 0.3912(3) 0.40765(14) 0.0175(8) Uani 1 1 d . . . . .
C20 C -0.0439(10) 0.3629(8) 0.4329(4) 0.031(3) Uani 0.483(7) 1 d . . P A 1
H20A H -0.0615 0.4199 0.4551 0.046 Uiso 0.483(7) 1 calc GR . P A 1
H20B H -0.0335 0.2923 0.4481 0.046 Uiso 0.483(7) 1 calc GR . P A 1
H20C H -0.1150 0.3582 0.4114 0.046 Uiso 0.483(7) 1 calc GR . P A 1
C21 C 0.1050(11) 0.2875(7) 0.3740(3) 0.031(3) Uani 0.483(7) 1 d . . P A 1
H21A H 0.0298 0.2752 0.3550 0.047 Uiso 0.483(7) 1 calc GR . P A 1
H21B H 0.1224 0.2217 0.3919 0.047 Uiso 0.483(7) 1 calc GR . P A 1
H21C H 0.1784 0.3036 0.3551 0.047 Uiso 0.483(7) 1 calc GR . P A 1
C22 C 0.1944(9) 0.3976(7) 0.4399(3) 0.025(2) Uani 0.483(7) 1 d . . P A 1
H22A H 0.2726 0.4030 0.4224 0.038 Uiso 0.483(7) 1 calc GR . P A 1
H22B H 0.1976 0.3315 0.4585 0.038 Uiso 0.483(7) 1 calc GR . P A 1
H22C H 0.1865 0.4622 0.4592 0.038 Uiso 0.483(7) 1 calc GR . P A 1
C20' C -0.0306(10) 0.3119(8) 0.3978(4) 0.039(3) Uani 0.517(7) 1 d . . P A 2
H20D H -0.1118 0.3506 0.4005 0.059 Uiso 0.517(7) 1 calc GR . P A 2
H20E H -0.0276 0.2513 0.4193 0.059 Uiso 0.517(7) 1 calc GR . P A 2
H20F H -0.0225 0.2831 0.3672 0.059 Uiso 0.517(7) 1 calc GR . P A 2
C21' C 0.2111(10) 0.3414(7) 0.4036(4) 0.041(3) Uani 0.517(7) 1 d . . P A 2
H21D H 0.2177 0.3028 0.3749 0.061 Uiso 0.517(7) 1 calc GR . P A 2
H21E H 0.2255 0.2896 0.4283 0.061 Uiso 0.517(7) 1 calc GR . P A 2
H21F H 0.2751 0.3996 0.4051 0.061 Uiso 0.517(7) 1 calc GR . P A 2
C22' C 0.0634(10) 0.4279(7) 0.4601(3) 0.033(2) Uani 0.517(7) 1 d . . P A 2
H22D H 0.1262 0.4846 0.4674 0.049 Uiso 0.517(7) 1 calc GR . P A 2
H22E H 0.0771 0.3643 0.4796 0.049 Uiso 0.517(7) 1 calc GR . P A 2
H22F H -0.0224 0.4569 0.4647 0.049 Uiso 0.517(7) 1 calc GR . P A 2
C23 C 0.0116(5) 0.6432(4) 0.26505(16) 0.0267(10) Uani 1 1 d . . . . .
C24 C 0.0038(5) 0.7704(4) 0.2602(2) 0.0417(14) Uani 1 1 d . . . . .
H24A H -0.0670 0.7981 0.2781 0.063 Uiso 1 1 calc GR . . . .
H24B H -0.0099 0.7896 0.2286 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.0835 0.8032 0.2710 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.1165(5) 0.5974(4) 0.23336(15) 0.0323(11) Uani 1 1 d . . . . .
H25A H 0.1995 0.6267 0.2426 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.0977 0.6195 0.2023 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.1181 0.5174 0.2353 0.048 Uiso 1 1 calc GR . . . .
C26 C -0.1214(5) 0.5934(5) 0.25058(17) 0.0382(12) Uani 1 1 d . . . . .
H26A H -0.1169 0.5133 0.2516 0.057 Uiso 1 1 calc GR . . . .
H26B H -0.1427 0.6170 0.2200 0.057 Uiso 1 1 calc GR . . . .
H26C H -0.1870 0.6190 0.2712 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.3903(5) 0.3363(3) 0.28149(17) 0.0281(10) Uani 1 1 d . . . . .
H27A H 0.4370 0.3050 0.2562 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.3077 0.3635 0.2709 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.3773 0.2798 0.3044 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.6312(4) 0.3929(4) 0.32687(15) 0.0259(9) Uani 1 1 d . . . . .
H28A H 0.6141 0.3412 0.3512 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.6850 0.4525 0.3382 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.6749 0.3549 0.3025 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.5215(4) 0.5399(3) 0.25950(14) 0.0212(8) Uani 1 1 d . . . . .
H29A H 0.5675 0.4987 0.2365 0.032 Uiso 1 1 calc GR . . . .
H29B H 0.5751 0.5997 0.2707 0.032 Uiso 1 1 calc GR . . . .
H29C H 0.4432 0.5701 0.2463 0.032 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.34301(9) 0.78759(7) 0.29921(3) 0.01841(18) Uani 1 1 d . . . . .
O1 O 0.4056(2) 0.5090(2) 0.34277(9) 0.0162(5) Uani 1 1 d . . . . .
P1 P 0.48159(9) 0.44900(7) 0.30576(3) 0.01438(19) Uani 1 1 d . . . . .
U1 U 0.26265(2) 0.65094(2) 0.36795(2) 0.00928(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.404(5) . ?
C1 C5 1.412(5) . ?
C1 C6 1.520(5) . ?
C1 U1 2.800(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.421(5) . ?
C2 U1 2.796(4) . ?
C3 C4 1.414(5) . ?
C3 C10 1.518(6) . ?
C3 U1 2.798(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(6) . ?
C4 U1 2.747(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.732(4) . ?
C6 C7 1.524(6) . ?
C6 C8 1.544(6) . ?
C6 C9 1.544(6) . ?
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 1.549(6) . ?
C10 C12 1.529(7) . ?
C10 C13 1.534(6) . ?
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 1.424(5) . ?
C14 C18 1.410(5) . ?
C14 C19 1.518(5) . ?
C14 U1 2.813(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(6) . ?
C15 U1 2.758(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(6) . ?
C16 U1 2.767(4) . ?
C17 C18 1.413(5) . ?
C17 C23 1.518(6) . ?
C17 U1 2.840(4) . ?
C18 H18 0.9300 . ?
C18 U1 2.825(4) . ?
C19 C20 1.508(10) . ?
C19 C21 1.606(9) . ?
C19 C22 1.511(9) . ?
C19 C20' 1.499(10) . ?
C19 C21' 1.493(10) . ?
C19 C22' 1.599(9) . ?
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 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23 C24 1.531(6) . ?
C23 C25 1.530(7) . ?
C23 C26 1.549(6) . ?
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 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 P1 1.786(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 P1 1.785(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 P1 1.784(4) . ?
Cl1 U1 2.7219(8) . ?
O1 P1 1.520(2) . ?
O1 U1 2.369(2) . ?

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(3) . . ?
C2 C1 C6 125.6(4) . . ?
C2 C1 U1 75.3(2) . . ?
C5 C1 C6 127.2(4) . . ?
C5 C1 U1 72.5(2) . . ?
C6 C1 U1 122.3(2) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 U1 75.6(2) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 U1 75.4(2) . . ?
U1 C2 H2 115.7 . . ?
C2 C3 C10 125.0(4) . . ?
C2 C3 U1 75.2(2) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C10 128.1(4) . . ?
C4 C3 U1 73.2(2) . . ?
C10 C3 U1 122.2(3) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 U1 77.2(2) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 U1 74.5(2) . . ?
U1 C4 H4 114.7 . . ?
C1 C5 H5 125.7 . . ?
C1 C5 U1 77.9(2) . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 U1 75.7(2) . . ?
U1 C5 H5 113.0 . . ?
C1 C6 C7 111.7(4) . . ?
C1 C6 C8 107.8(3) . . ?
C1 C6 C9 111.6(3) . . ?
C7 C6 C8 109.2(4) . . ?
C7 C6 C9 108.6(4) . . ?
C8 C6 C9 107.9(4) . . ?
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 108.4(3) . . ?
C3 C10 C12 111.2(3) . . ?
C3 C10 C13 111.5(4) . . ?
C12 C10 C11 108.8(4) . . ?
C12 C10 C13 108.8(4) . . ?
C13 C10 C11 108.0(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 126.1(3) . . ?
C15 C14 U1 73.0(2) . . ?
C18 C14 C15 106.2(3) . . ?
C18 C14 C19 127.4(3) . . ?
C18 C14 U1 76.0(2) . . ?
C19 C14 U1 121.1(2) . . ?
C14 C15 H15 125.8 . . ?
C14 C15 U1 77.4(2) . . ?
C16 C15 C14 108.4(3) . . ?
C16 C15 H15 125.8 . . ?
C16 C15 U1 75.6(2) . . ?
U1 C15 H15 113.6 . . ?
C15 C16 H16 125.6 . . ?
C15 C16 C17 108.8(3) . . ?
C15 C16 U1 74.9(2) . . ?
C17 C16 H16 125.6 . . ?
C17 C16 U1 78.3(2) . . ?
U1 C16 H16 113.5 . . ?
C16 C17 C18 106.4(3) . . ?
C16 C17 C23 126.3(4) . . ?
C16 C17 U1 72.5(2) . . ?
C18 C17 C23 126.3(4) . . ?
C18 C17 U1 75.0(2) . . ?
C23 C17 U1 126.8(3) . . ?
C14 C18 C17 110.2(3) . . ?
C14 C18 H18 124.9 . . ?
C14 C18 U1 75.1(2) . . ?
C17 C18 H18 124.9 . . ?
C17 C18 U1 76.2(2) . . ?
U1 C18 H18 115.7 . . ?
C14 C19 C21 107.5(4) . . ?
C14 C19 C22' 107.9(4) . . ?
C20 C19 C14 111.3(5) . . ?
C20 C19 C21 105.7(6) . . ?
C20 C19 C22 111.6(6) . . ?
C22 C19 C14 113.8(4) . . ?
C22 C19 C21 106.4(6) . . ?
C20' C19 C14 108.6(5) . . ?
C20' C19 C22' 106.0(6) . . ?
C21' C19 C14 112.7(4) . . ?
C21' C19 C20' 114.6(7) . . ?
C21' C19 C22' 106.5(7) . . ?
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 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C17 C23 C24 111.2(4) . . ?
C17 C23 C25 111.7(4) . . ?
C17 C23 C26 106.9(3) . . ?
C24 C23 C26 108.2(4) . . ?
C25 C23 C24 109.7(4) . . ?
C25 C23 C26 109.0(4) . . ?
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 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
P1 O1 U1 152.26(16) . . ?
C28 P1 C27 107.6(2) . . ?
C29 P1 C27 106.6(2) . . ?
C29 P1 C28 106.6(2) . . ?
O1 P1 C27 111.42(18) . . ?
O1 P1 C28 112.48(18) . . ?
O1 P1 C29 111.88(17) . . ?
C1 U1 C14 129.58(11) . . ?
C1 U1 C17 168.35(11) . . ?
C1 U1 C18 155.10(11) . . ?
C2 U1 C1 29.07(11) . . ?
C2 U1 C3 29.43(10) . . ?
C2 U1 C14 139.70(11) . . ?
C2 U1 C17 142.28(11) . . ?
C2 U1 C18 164.69(11) . . ?
C3 U1 C1 48.66(11) . . ?
C3 U1 C14 112.95(11) . . ?
C3 U1 C17 119.91(11) . . ?
C3 U1 C18 135.30(11) . . ?
C4 U1 C1 48.79(11) . . ?
C4 U1 C2 48.39(10) . . ?
C4 U1 C3 29.52(11) . . ?
C4 U1 C14 91.53(11) . . ?
C4 U1 C15 74.86(11) . . ?
C4 U1 C16 92.56(12) . . ?
C4 U1 C17 120.70(11) . . ?
C4 U1 C18 119.65(11) . . ?
C5 U1 C1 29.55(11) . . ?
C5 U1 C2 48.32(10) . . ?
C5 U1 C3 48.89(11) . . ?
C5 U1 C4 29.80(12) . . ?
C5 U1 C14 100.36(11) . . ?
C5 U1 C15 95.82(12) . . ?
C5 U1 C16 119.73(13) . . ?
C5 U1 C17 144.09(12) . . ?
C5 U1 C18 128.04(11) . . ?
C14 U1 C17 48.34(10) . . ?
C14 U1 C18 28.96(10) . . ?
C15 U1 C1 122.93(11) . . ?
C15 U1 C2 117.13(11) . . ?
C15 U1 C3 87.80(11) . . ?
C15 U1 C14 29.59(10) . . ?
C15 U1 C16 29.57(12) . . ?
C15 U1 C17 48.37(11) . . ?
C15 U1 C18 47.86(10) . . ?
C16 U1 C1 139.30(12) . . ?
C16 U1 C2 118.47(11) . . ?
C16 U1 C3 91.96(11) . . ?
C16 U1 C14 48.63(11) . . ?
C16 U1 C17 29.12(11) . . ?
C16 U1 C18 47.69(11) . . ?
C18 U1 C17 28.88(11) . . ?
Cl1 U1 C1 95.44(8) . . ?
Cl1 U1 C2 79.19(8) . . ?
Cl1 U1 C3 95.40(8) . . ?
Cl1 U1 C4 124.33(8) . . ?
Cl1 U1 C5 124.41(8) . . ?
Cl1 U1 C14 134.98(8) . . ?
Cl1 U1 C15 128.22(8) . . ?
Cl1 U1 C16 98.68(9) . . ?
Cl1 U1 C17 87.56(8) . . ?
Cl1 U1 C18 107.43(8) . . ?
O1 U1 C1 88.86(10) . . ?
O1 U1 C2 112.76(10) . . ?
O1 U1 C3 137.45(10) . . ?
O1 U1 C4 122.85(11) . . ?
O1 U1 C5 94.01(11) . . ?
O1 U1 C14 90.97(10) . . ?
O1 U1 C15 120.53(10) . . ?
O1 U1 C16 128.77(10) . . ?
O1 U1 C17 102.40(10) . . ?
O1 U1 C18 81.41(10) . . ?
O1 U1 Cl1 90.44(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.6(4) . . . . ?
C1 C2 C3 C10 172.1(4) . . . . ?
C1 C2 C3 U1 -68.7(3) . . . . ?
C2 C1 C5 C4 -2.2(4) . . . . ?
C2 C1 C5 U1 68.0(3) . . . . ?
C2 C1 C6 C7 -172.6(4) . . . . ?
C2 C1 C6 C8 67.5(5) . . . . ?
C2 C1 C6 C9 -50.8(5) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 U1 -68.4(3) . . . . ?
C2 C3 C10 C11 -64.7(5) . . . . ?
C2 C3 C10 C12 54.9(5) . . . . ?
C2 C3 C10 C13 176.5(4) . . . . ?
C3 C4 C5 C1 1.2(4) . . . . ?
C3 C4 C5 U1 -70.5(3) . . . . ?
C4 C3 C10 C11 107.6(5) . . . . ?
C4 C3 C10 C12 -132.8(4) . . . . ?
C4 C3 C10 C13 -11.2(6) . . . . ?
C5 C1 C2 C3 2.3(4) . . . . ?
C5 C1 C2 U1 -66.2(3) . . . . ?
C5 C1 C6 C7 14.1(6) . . . . ?
C5 C1 C6 C8 -105.8(5) . . . . ?
C5 C1 C6 C9 135.9(4) . . . . ?
C6 C1 C2 C3 -172.1(3) . . . . ?
C6 C1 C2 U1 119.4(4) . . . . ?
C6 C1 C5 C4 172.1(4) . . . . ?
C6 C1 C5 U1 -117.7(4) . . . . ?
C10 C3 C4 C5 -173.2(4) . . . . ?
C10 C3 C4 U1 118.2(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 U1 -71.1(3) . . . . ?
C15 C14 C18 C17 -1.4(4) . . . . ?
C15 C14 C18 U1 67.3(2) . . . . ?
C15 C14 C19 C20 51.9(7) . . . . ?
C15 C14 C19 C21 167.2(5) . . . . ?
C15 C14 C19 C22 -75.3(6) . . . . ?
C15 C14 C19 C20' 102.0(6) . . . . ?
C15 C14 C19 C21' -129.8(6) . . . . ?
C15 C14 C19 C22' -12.5(6) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?
C15 C16 C17 C23 167.4(4) . . . . ?
C15 C16 C17 U1 -69.4(3) . . . . ?
C16 C17 C18 C14 1.8(4) . . . . ?
C16 C17 C18 U1 -66.3(3) . . . . ?
C16 C17 C23 C24 28.5(6) . . . . ?
C16 C17 C23 C25 151.4(4) . . . . ?
C16 C17 C23 C26 -89.4(5) . . . . ?
C18 C14 C15 C16 0.5(4) . . . . ?
C18 C14 C15 U1 -69.4(3) . . . . ?
C18 C14 C19 C20 -121.1(6) . . . . ?
C18 C14 C19 C21 -5.8(6) . . . . ?
C18 C14 C19 C22 111.8(6) . . . . ?
C18 C14 C19 C20' -70.9(7) . . . . ?
C18 C14 C19 C21' 57.2(7) . . . . ?
C18 C14 C19 C22' 174.6(5) . . . . ?
C18 C17 C23 C24 -164.8(4) . . . . ?
C18 C17 C23 C25 -41.9(6) . . . . ?
C18 C17 C23 C26 77.3(5) . . . . ?
C19 C14 C15 C16 -173.7(3) . . . . ?
C19 C14 C15 U1 116.4(4) . . . . ?
C19 C14 C18 C17 172.6(3) . . . . ?
C19 C14 C18 U1 -118.6(4) . . . . ?
C23 C17 C18 C14 -167.0(4) . . . . ?
C23 C17 C18 U1 124.9(4) . . . . ?
U1 C1 C2 C3 68.5(3) . . . . ?
U1 C1 C5 C4 -70.2(3) . . . . ?
U1 C1 C6 C7 -77.8(4) . . . . ?
U1 C1 C6 C8 162.2(3) . . . . ?
U1 C1 C6 C9 44.0(4) . . . . ?
U1 C2 C3 C4 67.1(3) . . . . ?
U1 C2 C3 C10 -119.2(4) . . . . ?
U1 C3 C4 C5 68.6(3) . . . . ?
U1 C3 C10 C11 -158.9(3) . . . . ?
U1 C3 C10 C12 -39.2(4) . . . . ?
U1 C3 C10 C13 82.3(4) . . . . ?
U1 C4 C5 C1 71.7(3) . . . . ?
U1 C14 C15 C16 69.9(3) . . . . ?
U1 C14 C18 C17 -68.8(3) . . . . ?
U1 C14 C19 C20 142.9(5) . . . . ?
U1 C14 C19 C21 -101.8(5) . . . . ?
U1 C14 C19 C22 15.8(6) . . . . ?
U1 C14 C19 C20' -166.9(5) . . . . ?
U1 C14 C19 C21' -38.8(7) . . . . ?
U1 C14 C19 C22' 78.6(5) . . . . ?
U1 C15 C16 C17 71.7(3) . . . . ?
U1 C16 C17 C18 67.9(3) . . . . ?
U1 C16 C17 C23 -123.2(4) . . . . ?
U1 C17 C18 C14 68.1(3) . . . . ?
U1 C17 C23 C24 -66.3(5) . . . . ?
U1 C17 C23 C25 56.6(5) . . . . ?
U1 C17 C23 C26 175.8(3) . . . . ?
U1 O1 P1 C27 -91.9(4) . . . . ?
U1 O1 P1 C28 147.2(3) . . . . ?
U1 O1 P1 C29 27.3(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 0.000 0.500 364.1 85.4 ?
2 0.500 0.500 0.000 364.1 85.4 ?

_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 2.934
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound15
_database_code_depnum_ccdc_archive 'CCDC 2043088'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H81 N O P2 U, C6 H6'
_chemical_formula_sum            'C58 H87 N O P2 U'
_chemical_formula_weight         1114.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5859(4)
_cell_length_b                   13.4822(4)
_cell_length_c                   17.7155(5)
_cell_angle_alpha                88.637(2)
_cell_angle_beta                 88.144(3)
_cell_angle_gamma                66.662(3)
_cell_volume                     2758.48(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14331
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9630
_cell_measurement_theta_min      3.5610
_shelx_estimated_absorpt_T_max   0.263
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    9.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17261
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19743
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_min         3.571
_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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  -7.00   1.00    1.00    --  -41.49 125.00 -30.00   46
  2  ω    -76.00  43.00   1.00    1.00    --  -41.49   0.00-180.00  119
  3  ω    -47.00  28.00   1.00    1.00    --  -41.49  37.00-120.00   75
  4  ω     32.00  98.00   1.00    1.00    --   41.49-125.00   0.00   66
  5  ω     31.00  74.00   1.00    1.00    --   41.49-125.00-180.00   43
  6  ω     32.00 133.00   1.00    1.00    --  104.69 -61.00-180.00  101
  7  ω     66.00  98.00   1.00    1.00    --  104.69 -94.00 -60.00   32
  8  ω     30.00 135.00   1.00    1.00    --  104.69 -77.00 -30.00  105
  9  ω     93.00 119.00   1.00    1.00    --  104.69  45.00 -30.00   26
 10  ω     82.00 172.00   1.00    1.00    --  104.69  45.00 150.00   90
 11  ω    144.00 177.00   1.00    1.00    --  104.69  45.00 -30.00   33
 12  ω     65.00 116.00   1.00    1.00    --  104.69-125.00 150.00   51
 13  ω     29.00  98.00   1.00    1.00    --  104.69 -77.00 120.00   69
 14  ω     81.00 118.00   1.00    1.00    --  104.69-125.00 -90.00   37
 15  ω     34.00 133.00   1.00    1.00    --  104.69 -30.00 -30.00   99
 16  ω     32.00 148.00   1.00    1.00    --  104.69 -15.00 150.00  116
 17  ω     84.00 109.00   1.00    1.00    --  104.69 -94.00 -30.00   25
 18  ω     31.00  56.00   1.00    1.00    --  104.69 -94.00-180.00   25
;
_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      0.0360034000
_diffrn_orient_matrix_UB_12      -0.0771481000
_diffrn_orient_matrix_UB_13      0.0687650000
_diffrn_orient_matrix_UB_21      -0.1277164000
_diffrn_orient_matrix_UB_22      0.0197596000
_diffrn_orient_matrix_UB_23      0.0163984000
_diffrn_orient_matrix_UB_31      0.0132395000
_diffrn_orient_matrix_UB_32      -0.0956413000
_diffrn_orient_matrix_UB_33      -0.0507311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10185
_reflns_number_total             10577
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         3.552
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.041
_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)+(0.0618P)²+0.4419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_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. Rigid bond restraints
 C24, C25, C26, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24A)
\\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C47(H47)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
5.c 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), C37(H37), C39(H39), C53(H53), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58)
5.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), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5555(3) 0.2562(3) 0.9217(2) 0.0122(7) Uani 1 1 d . . . . .
C2 C 0.6022(3) 0.1484(3) 0.8961(2) 0.0126(7) Uani 1 1 d . . . . .
H2 H 0.5627 0.1164 0.8686 0.015 Uiso 1 1 calc R . . . .
C3 C 0.7182(3) 0.0968(3) 0.9187(2) 0.0130(7) Uani 1 1 d . . . . .
C4 C 0.7440(4) 0.1748(3) 0.9577(2) 0.0154(8) Uani 1 1 d . . . . .
H4 H 0.8146 0.1637 0.9787 0.019 Uiso 1 1 calc R . . . .
C5 C 0.6439(4) 0.2724(3) 0.9593(2) 0.0156(8) Uani 1 1 d . . . . .
H5 H 0.6378 0.3364 0.9815 0.019 Uiso 1 1 calc R . . . .
C6 C 0.4274(3) 0.3331(3) 0.9186(2) 0.0150(8) Uani 1 1 d . . . . .
C7 C 0.4097(4) 0.4475(3) 0.9410(2) 0.0185(8) Uani 1 1 d . . . . .
H7A H 0.4310 0.4470 0.9926 0.028 Uiso 1 1 calc GR . . . .
H7B H 0.3298 0.4947 0.9356 0.028 Uiso 1 1 calc GR . . . .
H7C H 0.4571 0.4724 0.9089 0.028 Uiso 1 1 calc GR . . . .
C8 C 0.3804(4) 0.3331(3) 0.8401(2) 0.0202(9) Uani 1 1 d . . . . .
H8A H 0.4253 0.3538 0.8030 0.030 Uiso 1 1 calc GR . . . .
H8B H 0.3011 0.3835 0.8387 0.030 Uiso 1 1 calc GR . . . .
H8C H 0.3851 0.2620 0.8292 0.030 Uiso 1 1 calc GR . . . .
C9 C 0.3612(4) 0.2897(4) 0.9757(3) 0.0226(9) Uani 1 1 d . . . . .
H9A H 0.3716 0.2179 0.9620 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.2803 0.3358 0.9754 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.3902 0.2884 1.0253 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.7913(4) -0.0233(3) 0.9115(2) 0.0173(8) Uani 1 1 d . . . . .
C11 C 0.7319(4) -0.0852(4) 0.9588(3) 0.0282(10) Uani 1 1 d . . . . .
H11A H 0.7260 -0.0643 1.0107 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.7769 -0.1615 0.9549 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.6559 -0.0685 0.9402 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.9130(4) -0.0525(3) 0.9414(3) 0.0224(9) Uani 1 1 d . . . . .
H12A H 0.9511 -0.0144 0.9124 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.9568 -0.1289 0.9370 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.9076 -0.0324 0.9934 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.8024(4) -0.0606(3) 0.8290(2) 0.0200(8) Uani 1 1 d . . . . .
H13A H 0.7266 -0.0417 0.8093 0.030 Uiso 1 1 calc GR . . . .
H13B H 0.8443 -0.1375 0.8272 0.030 Uiso 1 1 calc GR . . . .
H13C H 0.8432 -0.0259 0.7993 0.030 Uiso 1 1 calc GR . . . .
C14 C 0.9138(3) 0.1980(3) 0.7145(2) 0.0142(8) Uani 1 1 d . . . . .
C15 C 0.8963(3) 0.3020(3) 0.7416(2) 0.0141(7) Uani 1 1 d . . . . .
H15 H 0.8716 0.3654 0.7129 0.017 Uiso 1 1 calc R . . . .
C16 C 0.9224(3) 0.2935(3) 0.8197(2) 0.0129(7) Uani 1 1 d . . . . .
C17 C 0.9536(3) 0.1847(3) 0.8410(2) 0.0156(8) Uani 1 1 d . . . . .
H17 H 0.9749 0.1557 0.8891 0.019 Uiso 1 1 calc R . . . .
C18 C 0.9472(3) 0.1266(3) 0.7766(2) 0.0147(8) Uani 1 1 d . . . . .
H18 H 0.9627 0.0533 0.7758 0.018 Uiso 1 1 calc R . . . .
C19 C 0.9172(4) 0.1663(3) 0.6321(2) 0.0180(8) Uani 1 1 d . . . . .
C20 C 0.8880(4) 0.0674(4) 0.6246(3) 0.0244(9) Uani 1 1 d . . . . .
H20A H 0.9440 0.0071 0.6508 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.8894 0.0504 0.5722 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.8123 0.0826 0.6462 0.037 Uiso 1 1 calc GR . . . .
C21 C 1.0418(4) 0.1379(5) 0.6011(3) 0.0319(11) Uani 1 1 d . . . . .
H21A H 1.0628 0.1983 0.6076 0.048 Uiso 1 1 calc GR . . . .
H21B H 1.0457 0.1217 0.5483 0.048 Uiso 1 1 calc GR . . . .
H21C H 1.0943 0.0762 0.6279 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.8340(4) 0.2596(4) 0.5851(2) 0.0242(10) Uani 1 1 d . . . . .
H22A H 0.7571 0.2821 0.6065 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.8349 0.2362 0.5342 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.8578 0.3190 0.5849 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.9302(4) 0.3825(3) 0.8687(2) 0.0168(8) Uani 1 1 d . . . . .
C24 C 1.0305(12) 0.4099(12) 0.8406(8) 0.052(4) Uani 0.528(12) 1 d . U P A 1
H24A H 1.0989 0.3447 0.8355 0.078 Uiso 0.528(12) 1 calc GR . P A 1
H24B H 1.0436 0.4564 0.8760 0.078 Uiso 0.528(12) 1 calc GR . P A 1
H24C H 1.0126 0.4460 0.7924 0.078 Uiso 0.528(12) 1 calc GR . P A 1
C25 C 0.8205(10) 0.4872(9) 0.8660(7) 0.044(3) Uani 0.528(12) 1 d . U P A 1
H25A H 0.8066 0.5126 0.8147 0.066 Uiso 0.528(12) 1 calc GR . P A 1
H25B H 0.8306 0.5411 0.8959 0.066 Uiso 0.528(12) 1 calc GR . P A 1
H25C H 0.7556 0.4735 0.8857 0.066 Uiso 0.528(12) 1 calc GR . P A 1
C26 C 0.9474(16) 0.3468(10) 0.9521(6) 0.054(4) Uani 0.528(12) 1 d . U P A 1
H26A H 0.8864 0.3254 0.9691 0.080 Uiso 0.528(12) 1 calc GR . P A 1
H26B H 0.9460 0.4058 0.9820 0.080 Uiso 0.528(12) 1 calc GR . P A 1
H26C H 1.0207 0.2870 0.9572 0.080 Uiso 0.528(12) 1 calc GR . P A 1
C24A C 1.0564(9) 0.3486(11) 0.8897(9) 0.043(4) Uani 0.472(12) 1 d . U P A 2
H24D H 1.0793 0.2852 0.9215 0.064 Uiso 0.472(12) 1 calc GR . P A 2
H24E H 1.0650 0.4061 0.9162 0.064 Uiso 0.472(12) 1 calc GR . P A 2
H24F H 1.1043 0.3330 0.8446 0.064 Uiso 0.472(12) 1 calc GR . P A 2
C25A C 0.8930(12) 0.4867(8) 0.8242(7) 0.036(3) Uani 0.472(12) 1 d . U P A 2
H25D H 0.9428 0.4771 0.7804 0.054 Uiso 0.472(12) 1 calc GR . P A 2
H25E H 0.8979 0.5422 0.8551 0.054 Uiso 0.472(12) 1 calc GR . P A 2
H25F H 0.8147 0.5073 0.8088 0.054 Uiso 0.472(12) 1 calc GR . P A 2
C26A C 0.8550(15) 0.3984(12) 0.9372(8) 0.046(4) Uani 0.472(12) 1 d . U P A 2
H26D H 0.7758 0.4221 0.9228 0.070 Uiso 0.472(12) 1 calc GR . P A 2
H26E H 0.8634 0.4520 0.9684 0.070 Uiso 0.472(12) 1 calc GR . P A 2
H26F H 0.8770 0.3314 0.9649 0.070 Uiso 0.472(12) 1 calc GR . P A 2
C27 C 0.5653(3) 0.2055(3) 0.6688(2) 0.0117(7) Uani 1 1 d . . . . .
C28 C 0.5494(4) 0.0990(3) 0.6639(2) 0.0144(8) Uani 1 1 d . . . . .
H28A H 0.5340 0.0892 0.6119 0.017 Uiso 1 1 calc R . . . .
H28B H 0.6217 0.0404 0.6769 0.017 Uiso 1 1 calc R . . . .
C29 C 0.4538(3) 0.0897(3) 0.7139(2) 0.0127(7) Uani 1 1 d . . . . .
C30 C 0.4775(4) 0.0090(3) 0.7693(2) 0.0187(8) Uani 1 1 d . . . . .
H30 H 0.5536 -0.0391 0.7763 0.022 Uiso 1 1 calc R . . . .
C31 C 0.3896(4) -0.0008(4) 0.8143(3) 0.0262(9) Uani 1 1 d . . . . .
H31 H 0.4076 -0.0542 0.8516 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2757(4) 0.0683(4) 0.8039(3) 0.0250(9) Uani 1 1 d . . . . .
H32 H 0.2170 0.0615 0.8340 0.030 Uiso 1 1 calc R . . . .
C33 C 0.2497(4) 0.1477(3) 0.7481(2) 0.0208(9) Uani 1 1 d . . . . .
H33 H 0.1731 0.1940 0.7405 0.025 Uiso 1 1 calc R . . . .
C34 C 0.3376(4) 0.1584(3) 0.7037(2) 0.0185(8) Uani 1 1 d . . . . .
H34 H 0.3190 0.2120 0.6665 0.022 Uiso 1 1 calc R . . . .
C35 C 0.4253(4) 0.2758(3) 0.5359(2) 0.0152(8) Uani 1 1 d . . . . .
C36 C 0.4823(4) 0.2002(3) 0.4786(2) 0.0139(8) Uani 1 1 d . . . . .
C37 C 0.4177(4) 0.1830(3) 0.4214(2) 0.0167(8) Uani 1 1 d . . . . .
H37 H 0.4559 0.1333 0.3840 0.020 Uiso 1 1 calc R . . . .
C38 C 0.2986(4) 0.2376(3) 0.4188(2) 0.0191(8) Uani 1 1 d . . . . .
C39 C 0.2429(3) 0.3125(3) 0.4751(2) 0.0168(8) Uani 1 1 d . . . . .
H39 H 0.1630 0.3500 0.4739 0.020 Uiso 1 1 calc R . . . .
C40 C 0.3034(4) 0.3327(3) 0.5329(2) 0.0158(8) Uani 1 1 d . . . . .
C41 C 0.6140(4) 0.1397(3) 0.4751(2) 0.0161(8) Uani 1 1 d . . . . .
H41 H 0.6429 0.1413 0.5256 0.019 Uiso 1 1 calc R . . . .
C42 C 0.6518(4) 0.0217(3) 0.4534(3) 0.0239(9) Uani 1 1 d . . . . .
H42A H 0.6112 -0.0113 0.4849 0.036 Uiso 1 1 calc GR . . . .
H42B H 0.7336 -0.0155 0.4602 0.036 Uiso 1 1 calc GR . . . .
H42C H 0.6345 0.0177 0.4015 0.036 Uiso 1 1 calc GR . . . .
C43 C 0.6673(4) 0.1977(4) 0.4208(3) 0.0267(10) Uani 1 1 d . . . . .
H43A H 0.6400 0.1977 0.3709 0.040 Uiso 1 1 calc GR . . . .
H43B H 0.7501 0.1612 0.4206 0.040 Uiso 1 1 calc GR . . . .
H43C H 0.6454 0.2709 0.4369 0.040 Uiso 1 1 calc GR . . . .
C44 C 0.2319(4) 0.2164(3) 0.3556(3) 0.0240(10) Uani 1 1 d . . . . .
H44 H 0.2867 0.1558 0.3264 0.029 Uiso 1 1 calc R . . . .
C45 C 0.1369(6) 0.1824(5) 0.3862(3) 0.0450(15) Uani 1 1 d . . . . .
H45A H 0.1700 0.1203 0.4186 0.068 Uiso 1 1 calc GR . . . .
H45B H 0.1001 0.1648 0.3449 0.068 Uiso 1 1 calc GR . . . .
H45C H 0.0806 0.2406 0.4143 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.1840(4) 0.3118(4) 0.3018(2) 0.0278(10) Uani 1 1 d . . . . .
H46A H 0.1318 0.3737 0.3289 0.042 Uiso 1 1 calc GR . . . .
H46B H 0.1434 0.2949 0.2625 0.042 Uiso 1 1 calc GR . . . .
H46C H 0.2465 0.3275 0.2800 0.042 Uiso 1 1 calc GR . . . .
C47 C 0.2383(4) 0.4198(3) 0.5905(2) 0.0186(8) Uani 1 1 d . . . . .
H47 H 0.2835 0.4027 0.6366 0.022 Uiso 1 1 calc R . . . .
C48 C 0.1183(4) 0.4268(4) 0.6119(3) 0.0314(11) Uani 1 1 d . . . . .
H48A H 0.0687 0.4535 0.5696 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.0878 0.4749 0.6536 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.1221 0.3563 0.6261 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.2321(5) 0.5300(3) 0.5610(3) 0.0326(11) Uani 1 1 d . . . . .
H49A H 0.3090 0.5264 0.5513 0.049 Uiso 1 1 calc GR . . . .
H49B H 0.1936 0.5842 0.5981 0.049 Uiso 1 1 calc GR . . . .
H49C H 0.1897 0.5483 0.5150 0.049 Uiso 1 1 calc GR . . . .
C50 C 0.6208(4) 0.5374(3) 0.6590(2) 0.0225(9) Uani 1 1 d . . . . .
H50A H 0.6191 0.4797 0.6290 0.034 Uiso 1 1 calc GR . . . .
H50B H 0.6997 0.5270 0.6668 0.034 Uiso 1 1 calc GR . . . .
H50C H 0.5817 0.6051 0.6333 0.034 Uiso 1 1 calc GR . . . .
C51 C 0.4058(4) 0.5561(3) 0.7293(2) 0.0210(9) Uani 1 1 d . . . . .
H51A H 0.3689 0.6215 0.7006 0.031 Uiso 1 1 calc GR . . . .
H51B H 0.3638 0.5604 0.7761 0.031 Uiso 1 1 calc GR . . . .
H51C H 0.4069 0.4959 0.7010 0.031 Uiso 1 1 calc GR . . . .
C52 C 0.5385(4) 0.6566(3) 0.7985(3) 0.0237(9) Uani 1 1 d . . . . .
H52A H 0.6145 0.6516 0.8101 0.036 Uiso 1 1 calc GR . . . .
H52B H 0.4945 0.6615 0.8446 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.5004 0.7197 0.7679 0.036 Uiso 1 1 calc GR . . . .
N1 N 0.6317(3) 0.2159(3) 0.72318(18) 0.0156(7) Uani 1 1 d . . . . .
O1 O 0.6141(3) 0.4379(2) 0.79453(16) 0.0188(6) Uani 1 1 d . . . . .
P1 P 0.50665(9) 0.31418(8) 0.60671(5) 0.01458(19) Uani 1 1 d . . . . .
P2 P 0.55017(9) 0.53849(8) 0.74812(6) 0.0164(2) Uani 1 1 d . . . . .
U1 U 0.71675(2) 0.24986(2) 0.80862(2) 0.00963(6) Uani 1 1 d . . . . .
C53 C 0.1815(4) 0.8406(4) 0.7645(3) 0.0268(10) Uani 1 1 d . . . . .
H53 H 0.1979 0.8963 0.7423 0.032 Uiso 1 1 calc R . . . .
C54 C 0.2117(4) 0.8089(4) 0.8388(3) 0.0260(10) Uani 1 1 d . . . . .
H54 H 0.2478 0.8438 0.8665 0.031 Uiso 1 1 calc R . . . .
C55 C 0.1880(4) 0.7253(4) 0.8715(2) 0.0240(9) Uani 1 1 d . . . . .
H55 H 0.2092 0.7035 0.9209 0.029 Uiso 1 1 calc R . . . .
C56 C 0.1324(4) 0.6738(4) 0.8301(3) 0.0252(9) Uani 1 1 d . . . . .
H56 H 0.1158 0.6180 0.8521 0.030 Uiso 1 1 calc R . . . .
C57 C 0.1021(4) 0.7059(4) 0.7566(3) 0.0254(10) Uani 1 1 d . . . . .
H57 H 0.0650 0.6717 0.7290 0.030 Uiso 1 1 calc R . . . .
C58 C 0.1266(4) 0.7886(4) 0.7237(3) 0.0289(10) Uani 1 1 d . . . . .
H58 H 0.1063 0.8095 0.6740 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.415(5) . ?
C1 C5 1.406(5) . ?
C1 C6 1.535(5) . ?
C1 U1 2.783(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(5) . ?
C2 U1 2.769(4) . ?
C3 C4 1.417(5) . ?
C3 C10 1.518(5) . ?
C3 U1 2.801(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(6) . ?
C4 U1 2.788(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.778(4) . ?
C6 C7 1.528(5) . ?
C6 C8 1.529(5) . ?
C6 C9 1.538(6) . ?
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 1.542(6) . ?
C10 C12 1.532(6) . ?
C10 C13 1.541(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 1.423(5) . ?
C14 C18 1.405(6) . ?
C14 C19 1.524(5) . ?
C14 U1 2.799(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.424(5) . ?
C15 U1 2.838(4) . ?
C16 C17 1.405(5) . ?
C16 C23 1.534(5) . ?
C16 U1 2.886(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.421(5) . ?
C17 U1 2.829(4) . ?
C18 H18 0.9300 . ?
C18 U1 2.760(4) . ?
C19 C20 1.526(6) . ?
C19 C21 1.545(6) . ?
C19 C22 1.529(6) . ?
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 1.516(11) . ?
C23 C25 1.536(11) . ?
C23 C26 1.538(11) . ?
C23 C24A 1.524(11) . ?
C23 C25A 1.504(11) . ?
C23 C26A 1.481(12) . ?
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 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27 C28 1.532(5) . ?
C27 N1 1.340(5) . ?
C27 P1 1.738(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.513(6) . ?
C29 C30 1.396(6) . ?
C29 C34 1.402(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.417(5) . ?
C35 C40 1.420(6) . ?
C35 P1 1.850(4) . ?
C36 C37 1.398(5) . ?
C36 C41 1.530(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(6) . ?
C38 C39 1.396(6) . ?
C38 C44 1.519(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(5) . ?
C40 C47 1.528(5) . ?
C41 H41 0.9800 . ?
C41 C42 1.524(5) . ?
C41 C43 1.525(6) . ?
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 1.522(8) . ?
C44 C46 1.513(7) . ?
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 1.512(7) . ?
C47 C49 1.537(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 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 P2 1.784(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.778(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 P2 1.797(4) . ?
N1 U1 2.043(3) . ?
O1 P2 1.512(3) . ?
O1 U1 2.357(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.392(7) . ?
C53 C58 1.391(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.398(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.380(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.380(7) . ?
C58 H58 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 125.0(3) . . ?
C2 C1 U1 74.7(2) . . ?
C5 C1 C2 107.1(3) . . ?
C5 C1 C6 127.3(3) . . ?
C5 C1 U1 75.1(2) . . ?
C6 C1 U1 122.7(2) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 U1 75.8(2) . . ?
C3 C2 C1 109.4(3) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 U1 76.5(2) . . ?
U1 C2 H2 114.4 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C10 124.7(3) . . ?
C2 C3 U1 74.1(2) . . ?
C4 C3 C10 128.1(4) . . ?
C4 C3 U1 74.8(2) . . ?
C10 C3 U1 123.3(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 U1 75.8(2) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 U1 74.9(2) . . ?
U1 C4 H4 115.7 . . ?
C1 C5 C4 108.4(3) . . ?
C1 C5 H5 125.8 . . ?
C1 C5 U1 75.6(2) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 U1 75.7(2) . . ?
U1 C5 H5 115.1 . . ?
C1 C6 C9 106.9(3) . . ?
C7 C6 C1 111.2(3) . . ?
C7 C6 C8 110.8(3) . . ?
C7 C6 C9 108.8(3) . . ?
C8 C6 C1 110.7(3) . . ?
C8 C6 C9 108.3(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 108.2(3) . . ?
C3 C10 C12 111.3(3) . . ?
C3 C10 C13 111.8(3) . . ?
C12 C10 C11 108.6(4) . . ?
C12 C10 C13 108.5(3) . . ?
C13 C10 C11 108.3(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 126.5(4) . . ?
C15 C14 U1 76.9(2) . . ?
C18 C14 C15 106.6(3) . . ?
C18 C14 C19 126.0(4) . . ?
C18 C14 U1 73.8(2) . . ?
C19 C14 U1 123.1(3) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 C16 109.1(3) . . ?
C14 C15 U1 73.9(2) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 U1 77.5(2) . . ?
U1 C15 H15 115.3 . . ?
C15 C16 C23 126.5(3) . . ?
C15 C16 U1 73.7(2) . . ?
C17 C16 C15 107.0(3) . . ?
C17 C16 C23 126.2(3) . . ?
C17 C16 U1 73.5(2) . . ?
C23 C16 U1 124.0(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 U1 78.0(2) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 72.6(2) . . ?
U1 C17 H17 115.6 . . ?
C14 C18 C17 109.0(3) . . ?
C14 C18 H18 125.5 . . ?
C14 C18 U1 76.9(2) . . ?
C17 C18 H18 125.5 . . ?
C17 C18 U1 78.0(2) . . ?
U1 C18 H18 112.0 . . ?
C14 C19 C20 111.5(4) . . ?
C14 C19 C21 107.5(3) . . ?
C14 C19 C22 111.3(3) . . ?
C20 C19 C21 108.5(4) . . ?
C20 C19 C22 109.4(4) . . ?
C22 C19 C21 108.7(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 C25 112.6(5) . . ?
C16 C23 C26 111.2(5) . . ?
C24 C23 C16 109.5(5) . . ?
C24 C23 C25 107.3(8) . . ?
C24 C23 C26 109.4(9) . . ?
C25 C23 C26 106.8(8) . . ?
C24A C23 C16 107.8(5) . . ?
C25A C23 C16 109.8(5) . . ?
C25A C23 C24A 108.7(8) . . ?
C26A C23 C16 110.4(5) . . ?
C26A C23 C24A 110.9(9) . . ?
C26A C23 C25A 109.3(9) . . ?
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 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C28 C27 P1 124.6(3) . . ?
N1 C27 C28 118.5(3) . . ?
N1 C27 P1 116.8(3) . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 C27 115.7(3) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 C34 117.5(4) . . ?
C34 C29 C28 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.1(4) . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 P1 121.8(3) . . ?
C40 C35 P1 119.3(3) . . ?
C35 C36 C41 121.9(3) . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 C41 118.4(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 118.2(4) . . ?
C37 C38 C44 120.3(4) . . ?
C39 C38 C44 121.5(4) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(4) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C47 120.7(3) . . ?
C39 C40 C35 119.9(4) . . ?
C39 C40 C47 119.4(4) . . ?
C36 C41 H41 107.7 . . ?
C42 C41 C36 112.7(3) . . ?
C42 C41 H41 107.7 . . ?
C42 C41 C43 110.8(4) . . ?
C43 C41 C36 109.9(3) . . ?
C43 C41 H41 107.7 . . ?
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 107.2 . . ?
C38 C44 C45 111.6(4) . . ?
C45 C44 H44 107.2 . . ?
C46 C44 C38 112.1(4) . . ?
C46 C44 H44 107.2 . . ?
C46 C44 C45 111.2(4) . . ?
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 107.5 . . ?
C40 C47 C49 109.6(4) . . ?
C48 C47 C40 114.4(4) . . ?
C48 C47 H47 107.5 . . ?
C48 C47 C49 110.1(4) . . ?
C49 C47 H47 107.5 . . ?
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 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 . . ?
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 U1 172.9(3) . . ?
P2 O1 U1 152.56(17) . . ?
C27 P1 C35 107.59(18) . . ?
C50 P2 C52 108.7(2) . . ?
C51 P2 C50 106.9(2) . . ?
C51 P2 C52 105.8(2) . . ?
O1 P2 C50 112.03(19) . . ?
O1 P2 C51 112.93(19) . . ?
O1 P2 C52 110.11(19) . . ?
C1 U1 C3 48.83(11) . . ?
C1 U1 C4 48.52(11) . . ?
C1 U1 C14 165.85(12) . . ?
C1 U1 C15 154.63(11) . . ?
C1 U1 C16 128.60(11) . . ?
C1 U1 C17 120.99(11) . . ?
C2 U1 C1 29.53(10) . . ?
C2 U1 C3 29.39(11) . . ?
C2 U1 C4 48.21(11) . . ?
C2 U1 C5 48.31(11) . . ?
C2 U1 C14 139.76(11) . . ?
C2 U1 C15 161.49(12) . . ?
C2 U1 C16 136.91(11) . . ?
C2 U1 C17 114.53(12) . . ?
C3 U1 C15 132.16(11) . . ?
C3 U1 C16 109.63(11) . . ?
C3 U1 C17 85.21(12) . . ?
C4 U1 C3 29.38(11) . . ?
C4 U1 C14 118.70(11) . . ?
C4 U1 C15 117.32(11) . . ?
C4 U1 C16 89.23(11) . . ?
C4 U1 C17 73.02(12) . . ?
C5 U1 C1 29.30(11) . . ?
C5 U1 C3 48.66(11) . . ?
C5 U1 C4 29.47(11) . . ?
C5 U1 C14 142.60(12) . . ?
C5 U1 C15 126.98(11) . . ?
C5 U1 C16 99.43(11) . . ?
C5 U1 C17 94.38(12) . . ?
C14 U1 C3 117.26(11) . . ?
C14 U1 C15 29.24(11) . . ?
C14 U1 C16 48.14(11) . . ?
C14 U1 C17 48.25(11) . . ?
C15 U1 C16 28.80(10) . . ?
C17 U1 C15 47.31(11) . . ?
C17 U1 C16 28.44(11) . . ?
C18 U1 C1 136.65(12) . . ?
C18 U1 C2 115.42(12) . . ?
C18 U1 C3 89.05(12) . . ?
C18 U1 C4 90.44(12) . . ?
C18 U1 C5 117.71(12) . . ?
C18 U1 C14 29.28(12) . . ?
C18 U1 C15 47.77(11) . . ?
C18 U1 C16 47.83(11) . . ?
C18 U1 C17 29.43(11) . . ?
N1 U1 C1 95.67(12) . . ?
N1 U1 C2 82.71(12) . . ?
N1 U1 C3 101.78(12) . . ?
N1 U1 C4 129.64(13) . . ?
N1 U1 C5 124.92(13) . . ?
N1 U1 C14 89.84(12) . . ?
N1 U1 C15 107.40(12) . . ?
N1 U1 C16 135.62(12) . . ?
N1 U1 C17 133.35(12) . . ?
N1 U1 C18 104.01(12) . . ?
N1 U1 O1 93.08(12) . . ?
O1 U1 C1 87.30(11) . . ?
O1 U1 C2 114.37(11) . . ?
O1 U1 C3 134.43(10) . . ?
O1 U1 C4 114.78(11) . . ?
O1 U1 C5 87.66(11) . . ?
O1 U1 C14 105.45(11) . . ?
O1 U1 C15 81.18(11) . . ?
O1 U1 C16 86.82(10) . . ?
O1 U1 C17 114.69(11) . . ?
O1 U1 C18 128.83(11) . . ?
C54 C53 H53 120.2 . . ?
C58 C53 H53 120.2 . . ?
C58 C53 C54 119.5(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(4) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(5) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.9 . . ?
C57 C58 C53 120.3(4) . . ?
C57 C58 H58 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 C10 170.8(4) . . . . ?
C1 C2 C3 U1 -69.4(3) . . . . ?
C2 C1 C5 C4 -0.8(4) . . . . ?
C2 C1 C5 U1 68.4(3) . . . . ?
C2 C1 C6 C7 -172.3(4) . . . . ?
C2 C1 C6 C8 -48.7(5) . . . . ?
C2 C1 C6 C9 69.0(5) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 U1 -67.8(3) . . . . ?
C2 C3 C10 C11 -60.8(5) . . . . ?
C2 C3 C10 C12 -180.0(4) . . . . ?
C2 C3 C10 C13 58.4(5) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
C3 C4 C5 U1 -69.0(3) . . . . ?
C4 C3 C10 C11 109.3(5) . . . . ?
C4 C3 C10 C12 -9.9(6) . . . . ?
C4 C3 C10 C13 -131.5(4) . . . . ?
C5 C1 C2 C3 1.1(4) . . . . ?
C5 C1 C2 U1 -68.7(3) . . . . ?
C5 C1 C6 C7 17.6(5) . . . . ?
C5 C1 C6 C8 141.2(4) . . . . ?
C5 C1 C6 C9 -101.1(4) . . . . ?
C6 C1 C2 C3 -170.6(3) . . . . ?
C6 C1 C2 U1 119.5(4) . . . . ?
C6 C1 C5 C4 170.8(4) . . . . ?
C6 C1 C5 U1 -120.1(4) . . . . ?
C10 C3 C4 C5 -170.9(4) . . . . ?
C10 C3 C4 U1 120.7(4) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C23 171.6(4) . . . . ?
C14 C15 C16 U1 -67.8(3) . . . . ?
C15 C14 C18 C17 -1.6(4) . . . . ?
C15 C14 C18 U1 70.6(3) . . . . ?
C15 C14 C19 C20 -156.6(4) . . . . ?
C15 C14 C19 C21 84.7(5) . . . . ?
C15 C14 C19 C22 -34.2(6) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C17 U1 -66.7(3) . . . . ?
C15 C16 C23 C24 -65.1(9) . . . . ?
C15 C16 C23 C25 54.2(8) . . . . ?
C15 C16 C23 C26 173.9(8) . . . . ?
C15 C16 C23 C24A -112.0(8) . . . . ?
C15 C16 C23 C25A 6.2(8) . . . . ?
C15 C16 C23 C26A 126.8(9) . . . . ?
C16 C17 C18 C14 0.9(5) . . . . ?
C16 C17 C18 U1 -70.5(3) . . . . ?
C17 C16 C23 C24 106.4(8) . . . . ?
C17 C16 C23 C25 -134.3(7) . . . . ?
C17 C16 C23 C26 -14.5(9) . . . . ?
C17 C16 C23 C24A 59.5(9) . . . . ?
C17 C16 C23 C25A 177.7(7) . . . . ?
C17 C16 C23 C26A -61.7(9) . . . . ?
C18 C14 C15 C16 1.8(4) . . . . ?
C18 C14 C15 U1 -68.4(3) . . . . ?
C18 C14 C19 C20 35.4(6) . . . . ?
C18 C14 C19 C21 -83.4(5) . . . . ?
C18 C14 C19 C22 157.8(4) . . . . ?
C19 C14 C15 C16 -168.2(4) . . . . ?
C19 C14 C15 U1 121.7(4) . . . . ?
C19 C14 C18 C17 168.4(4) . . . . ?
C19 C14 C18 U1 -119.4(4) . . . . ?
C23 C16 C17 C18 -172.7(4) . . . . ?
C23 C16 C17 U1 120.4(4) . . . . ?
C27 C28 C29 C30 -119.7(4) . . . . ?
C27 C28 C29 C34 63.6(5) . . . . ?
C28 C27 P1 C35 -0.4(4) . . . . ?
C28 C29 C30 C31 -178.8(4) . . . . ?
C28 C29 C34 C33 178.1(3) . . . . ?
C29 C30 C31 C32 1.4(7) . . . . ?
C30 C29 C34 C33 1.2(6) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C34 C29 C30 C31 -1.9(6) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C35 C36 C41 C42 139.8(4) . . . . ?
C35 C36 C41 C43 -96.1(4) . . . . ?
C35 C40 C47 C48 -145.8(4) . . . . ?
C35 C40 C47 C49 90.0(5) . . . . ?
C36 C35 C40 C39 0.8(6) . . . . ?
C36 C35 C40 C47 -176.4(4) . . . . ?
C36 C35 P1 C27 -72.7(4) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C36 C37 C38 C44 179.9(4) . . . . ?
C37 C36 C41 C42 -42.8(5) . . . . ?
C37 C36 C41 C43 81.3(4) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C37 C38 C44 C45 124.0(5) . . . . ?
C37 C38 C44 C46 -110.5(5) . . . . ?
C38 C39 C40 C35 -0.4(6) . . . . ?
C38 C39 C40 C47 176.9(4) . . . . ?
C39 C38 C44 C45 -56.6(6) . . . . ?
C39 C38 C44 C46 68.9(6) . . . . ?
C39 C40 C47 C48 37.0(5) . . . . ?
C39 C40 C47 C49 -87.2(5) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?
C40 C35 C36 C41 176.8(4) . . . . ?
C40 C35 P1 C27 115.1(3) . . . . ?
C41 C36 C37 C38 -177.5(4) . . . . ?
C44 C38 C39 C40 -179.7(4) . . . . ?
N1 C27 C28 C29 85.4(4) . . . . ?
N1 C27 P1 C35 177.5(3) . . . . ?
P1 C27 C28 C29 -96.7(4) . . . . ?
P1 C35 C36 C37 -172.8(3) . . . . ?
P1 C35 C36 C41 4.5(5) . . . . ?
P1 C35 C40 C39 173.2(3) . . . . ?
P1 C35 C40 C47 -3.9(5) . . . . ?
U1 C1 C2 C3 69.9(3) . . . . ?
U1 C1 C5 C4 -69.2(3) . . . . ?
U1 C1 C6 C7 -78.5(4) . . . . ?
U1 C1 C6 C8 45.1(4) . . . . ?
U1 C1 C6 C9 162.8(2) . . . . ?
U1 C2 C3 C4 68.3(3) . . . . ?
U1 C2 C3 C10 -119.8(4) . . . . ?
U1 C3 C4 C5 68.4(3) . . . . ?
U1 C3 C10 C11 -154.0(3) . . . . ?
U1 C3 C10 C12 86.8(4) . . . . ?
U1 C3 C10 C13 -34.8(4) . . . . ?
U1 C4 C5 C1 69.1(3) . . . . ?
U1 C14 C15 C16 70.2(3) . . . . ?
U1 C14 C18 C17 -72.2(3) . . . . ?
U1 C14 C19 C20 -58.2(4) . . . . ?
U1 C14 C19 C21 -176.9(3) . . . . ?
U1 C14 C19 C22 64.2(4) . . . . ?
U1 C15 C16 C17 66.6(3) . . . . ?
U1 C15 C16 C23 -120.6(4) . . . . ?
U1 C16 C17 C18 66.9(3) . . . . ?
U1 C16 C23 C24 -159.6(8) . . . . ?
U1 C16 C23 C25 -40.3(7) . . . . ?
U1 C16 C23 C26 79.4(8) . . . . ?
U1 C16 C23 C24A 153.5(8) . . . . ?
U1 C16 C23 C25A -88.3(7) . . . . ?
U1 C16 C23 C26A 32.3(9) . . . . ?
U1 C17 C18 C14 71.5(3) . . . . ?
U1 O1 P2 C50 -42.4(5) . . . . ?
U1 O1 P2 C51 78.4(4) . . . . ?
U1 O1 P2 C52 -163.5(4) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C54 C53 C58 C57 0.0(7) . . . . ?
C54 C55 C56 C57 0.6(7) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C56 C57 C58 C53 -0.3(7) . . . . ?
C58 C53 C54 C55 0.6(7) . . . . ?

_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 5.017
_oxdiff_exptl_absorpt_empirical_full_min 0.559
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 2043083'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H57 Cl O P U'
_chemical_formula_sum            'C44 H57 Cl O P U'
_chemical_formula_weight         906.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1P1U1O1
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3468(3)
_cell_length_b                   14.2113(3)
_cell_length_c                   22.6534(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.035(2)
_cell_angle_gamma                90
_cell_volume                     3959.52(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.8330
_cell_measurement_theta_min      3.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94659
_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_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.289
_diffrn_reflns_theta_min         3.594
_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 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -87.00   1.00    3.00    --  -41.49-146.00 151.00   25
  2  ω   -130.00   9.00   1.00    3.00    --  -41.49   0.00 -90.00  139
  3  ω      4.00  66.00   1.00    3.00    --   41.49 -99.00 120.00   62
  4  ω     25.00  83.00   1.00    3.00    --   41.49-125.00  30.00   58
  5  ω     32.00 124.00   1.00    5.00    --  107.19 -30.00  30.00   92
  6  ω     82.00 108.00   1.00    5.00    --  107.19 -94.00   0.00   26
  7  ω     35.00 133.00   1.00    5.00    --  107.19 -30.00 120.00   98
  8  ω     37.00  73.00   1.00    5.00    --  107.19 -77.00 -30.00   36
  9  ω     96.00 122.00   1.00    5.00    --  107.19 125.00  36.00   26
 10  ω     26.00 109.00   1.00    5.00    --  107.19 -94.00 -60.00   83
 11  ω    103.00 130.00   1.00    5.00    --  107.19 -77.00 -30.00   27
 12  ω     41.00  86.00   1.00    5.00    --  107.19 -94.00 150.00   45
;
_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      -0.0049109000
_diffrn_orient_matrix_UB_12      -0.1079916000
_diffrn_orient_matrix_UB_13      0.0049197000
_diffrn_orient_matrix_UB_21      0.0700733000
_diffrn_orient_matrix_UB_22      0.0043928000
_diffrn_orient_matrix_UB_23      0.0596609000
_diffrn_orient_matrix_UB_31      -0.1037230000
_diffrn_orient_matrix_UB_32      0.0081542000
_diffrn_orient_matrix_UB_33      0.0328256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6033
_reflns_number_total             7706
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.b 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5907(5) 0.6817(5) 0.6974(3) 0.0242(14) Uani 1 1 d . . . . .
C2 C 0.5561(5) 0.7725(5) 0.6777(3) 0.0215(13) Uani 1 1 d . . . . .
H2 H 0.5518 0.8250 0.7019 0.026 Uiso 1 1 calc R . . . .
C3 C 0.5295(5) 0.7710(5) 0.6161(3) 0.0205(13) Uani 1 1 d . . . . .
C4 C 0.5448(5) 0.6775(4) 0.5975(3) 0.0218(13) Uani 1 1 d . . . . .
H4 H 0.5328 0.6552 0.5589 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5816(5) 0.6238(5) 0.6481(3) 0.0228(13) Uani 1 1 d . . . . .
H5 H 0.5972 0.5598 0.6481 0.027 Uiso 1 1 calc R . . . .
C6 C 0.6388(5) 0.6594(5) 0.7599(3) 0.0260(13) Uani 1 1 d . . . . .
C7 C 0.6674(6) 0.5551(5) 0.7649(3) 0.0385(18) Uani 1 1 d . . . . .
H7A H 0.6031 0.5182 0.7556 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.6969 0.5414 0.8046 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.7202 0.5402 0.7377 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.5599(6) 0.6844(6) 0.8059(3) 0.0373(18) Uani 1 1 d . . . . .
H8A H 0.5406 0.7497 0.8023 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.5940 0.6726 0.8450 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.4956 0.6465 0.7994 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.7435(5) 0.7165(6) 0.7728(3) 0.0347(17) Uani 1 1 d . . . . .
H9A H 0.7917 0.7041 0.7427 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.7782 0.6987 0.8108 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.7263 0.7823 0.7730 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.5120(5) 0.8572(5) 0.5768(3) 0.0233(13) Uani 1 1 d . . . . .
C11 C 0.6233(6) 0.8979(5) 0.5673(3) 0.0360(17) Uani 1 1 d . . . . .
H11A H 0.6604 0.9144 0.6049 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.6144 0.9530 0.5429 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.6651 0.8519 0.5482 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.4446(6) 0.9319(5) 0.6061(3) 0.0328(16) Uani 1 1 d . . . . .
H12A H 0.3746 0.9064 0.6125 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.4356 0.9860 0.5808 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.4815 0.9501 0.6435 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.4540(6) 0.8338(5) 0.5160(3) 0.0295(14) Uani 1 1 d . . . . .
H13A H 0.4968 0.7896 0.4960 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.4447 0.8903 0.4929 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.3841 0.8069 0.5211 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.2405(5) 0.5253(5) 0.7203(3) 0.0251(14) Uani 1 1 d . . . . .
C15 C 0.2256(5) 0.5017(5) 0.6594(3) 0.0234(13) Uani 1 1 d . . . . .
H15 H 0.1612 0.5090 0.6354 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3249(5) 0.4650(5) 0.6403(3) 0.0226(13) Uani 1 1 d . . . . .
C17 C 0.4019(5) 0.4685(5) 0.6912(3) 0.0219(13) Uani 1 1 d . . . . .
H17 H 0.4740 0.4491 0.6926 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3497(5) 0.5067(5) 0.7392(3) 0.0256(14) Uani 1 1 d . . . . .
H18 H 0.3826 0.5177 0.7771 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1504(6) 0.5481(5) 0.7602(3) 0.0302(16) Uani 1 1 d . . . . .
C20 C 0.1961(6) 0.5912(5) 0.8177(3) 0.0340(16) Uani 1 1 d . . . . .
H20A H 0.2409 0.5460 0.8398 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.1375 0.6099 0.8404 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.2389 0.6453 0.8097 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.0953(7) 0.4542(6) 0.7746(4) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.0679 0.4241 0.7384 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.0364 0.4664 0.7985 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.1475 0.4139 0.7959 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.0663(6) 0.6153(6) 0.7297(3) 0.0389(18) Uani 1 1 d . . . . .
H22A H 0.1017 0.6723 0.7192 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.0120 0.6296 0.7562 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.0326 0.5861 0.6945 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.3441(5) 0.4238(5) 0.5804(3) 0.0234(13) Uani 1 1 d . . . . .
C24 C 0.2663(6) 0.3424(5) 0.5671(3) 0.0321(15) Uani 1 1 d . . . . .
H24A H 0.2765 0.2964 0.5981 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.2802 0.3141 0.5300 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.1928 0.3651 0.5647 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.3236(5) 0.4973(5) 0.5314(3) 0.0272(14) Uani 1 1 d . . . . .
H25A H 0.2513 0.5219 0.5321 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.3312 0.4686 0.4936 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.3753 0.5475 0.5377 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.4619(5) 0.3895(5) 0.5796(3) 0.0299(15) Uani 1 1 d . . . . .
H26A H 0.5107 0.4414 0.5875 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.4722 0.3635 0.5414 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.4764 0.3420 0.6094 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.0232(5) 0.6955(5) 0.5666(3) 0.0207(13) Uani 1 1 d . . . . .
C28 C 0.0068(5) 0.5999(4) 0.5584(3) 0.0220(13) Uani 1 1 d . . . . .
H28 H 0.0585 0.5645 0.5407 0.026 Uiso 1 1 calc R . . . .
C29 C -0.0849(5) 0.5562(5) 0.5759(3) 0.0297(15) Uani 1 1 d . . . . .
H29 H -0.0953 0.4920 0.5700 0.036 Uiso 1 1 calc R . . . .
C30 C -0.1626(5) 0.6100(6) 0.6029(3) 0.0300(16) Uani 1 1 d . . . . .
H30 H -0.2239 0.5811 0.6158 0.036 Uiso 1 1 calc R . . . .
C31 C -0.1478(5) 0.7055(5) 0.6102(3) 0.0302(16) Uani 1 1 d . . . . .
H31 H -0.1999 0.7411 0.6274 0.036 Uiso 1 1 calc R . . . .
C32 C -0.0559(5) 0.7487(5) 0.5921(3) 0.0277(15) Uani 1 1 d . . . . .
H32 H -0.0467 0.8133 0.5970 0.033 Uiso 1 1 calc R . . . .
C33 C 0.1431(5) 0.7085(5) 0.4653(3) 0.0231(13) Uani 1 1 d . . . . .
C34 C 0.0436(5) 0.7122(5) 0.4296(3) 0.0255(14) Uani 1 1 d . . . . .
H34 H -0.0193 0.7308 0.4462 0.031 Uiso 1 1 calc R . . . .
C35 C 0.0388(5) 0.6886(5) 0.3708(3) 0.0265(14) Uani 1 1 d . . . . .
H35 H -0.0275 0.6899 0.3478 0.032 Uiso 1 1 calc R . . . .
C36 C 0.1320(6) 0.6628(5) 0.3455(3) 0.0306(15) Uani 1 1 d . . . . .
H36 H 0.1285 0.6474 0.3055 0.037 Uiso 1 1 calc R . . . .
C37 C 0.2314(5) 0.6597(5) 0.3796(3) 0.0294(14) Uani 1 1 d . . . . .
H37 H 0.2943 0.6422 0.3626 0.035 Uiso 1 1 calc R . . . .
C38 C 0.2358(5) 0.6832(4) 0.4398(3) 0.0221(13) Uani 1 1 d . . . . .
H38 H 0.3021 0.6817 0.4627 0.027 Uiso 1 1 calc R . . . .
C39 C 0.1409(5) 0.8694(5) 0.5441(3) 0.0259(14) Uani 1 1 d . . . . .
C40 C 0.1447(5) 0.9225(5) 0.4931(3) 0.0304(15) Uani 1 1 d . . . . .
H40 H 0.1472 0.8922 0.4569 0.037 Uiso 1 1 calc R . . . .
C41 C 0.1447(5) 1.0203(5) 0.4950(4) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.1476 1.0552 0.4604 0.049 Uiso 1 1 calc R . . . .
C42 C 0.1405(6) 1.0643(5) 0.5484(5) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.1411 1.1297 0.5501 0.057 Uiso 1 1 calc R . . . .
C43 C 0.1353(6) 1.0122(6) 0.6002(4) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.1307 1.0430 0.6361 0.056 Uiso 1 1 calc R . . . .
C44 C 0.1371(5) 0.9154(5) 0.5986(3) 0.0322(16) Uani 1 1 d . . . . .
H44 H 0.1358 0.8808 0.6333 0.039 Uiso 1 1 calc R . . . .
Cl1 Cl 0.29464(15) 0.79672(13) 0.72804(8) 0.0357(4) Uani 1 1 d . . . . .
O1 O 0.2458(3) 0.7052(3) 0.57867(19) 0.0239(9) Uani 1 1 d . . . . .
P1 P 0.14680(12) 0.74309(12) 0.54230(7) 0.0198(3) Uani 1 1 d . . . . .
U1 U 0.36762(2) 0.65760(2) 0.66166(2) 0.01861(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.419(9) . ?
C1 C5 1.383(9) . ?
C1 C6 1.521(9) . ?
C1 U1 2.822(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.407(8) . ?
C2 U1 2.840(6) . ?
C3 C4 1.411(8) . ?
C3 C10 1.518(9) . ?
C3 U1 2.832(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(9) . ?
C4 U1 2.745(6) . ?
C5 H5 0.9300 . ?
C5 U1 2.729(6) . ?
C6 C7 1.525(10) . ?
C6 C8 1.529(9) . ?
C6 C9 1.533(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 1.523(9) . ?
C10 C12 1.535(9) . ?
C10 C13 1.532(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 1.415(8) . ?
C14 C18 1.404(9) . ?
C14 C19 1.528(8) . ?
C14 U1 2.851(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.433(8) . ?
C15 U1 2.822(6) . ?
C16 C17 1.429(8) . ?
C16 C23 1.516(8) . ?
C16 U1 2.822(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(9) . ?
C17 U1 2.792(6) . ?
C18 H18 0.9300 . ?
C18 U1 2.793(6) . ?
C19 C20 1.504(10) . ?
C19 C21 1.545(10) . ?
C19 C22 1.530(10) . ?
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 1.518(9) . ?
C23 C25 1.529(9) . ?
C23 C26 1.535(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 1.383(9) . ?
C27 C32 1.400(8) . ?
C27 P1 1.800(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.407(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.411(9) . ?
C33 C38 1.374(9) . ?
C33 P1 1.809(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.400(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(10) . ?
C39 C44 1.400(10) . ?
C39 P1 1.797(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.395(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(10) . ?
C44 H44 0.9300 . ?
Cl1 U1 2.6870(17) . ?
O1 P1 1.512(5) . ?
O1 U1 2.400(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.3(6) . . ?
C2 C1 U1 76.2(4) . . ?
C5 C1 C2 106.7(6) . . ?
C5 C1 C6 128.8(6) . . ?
C5 C1 U1 71.9(4) . . ?
C6 C1 U1 122.2(4) . . ?
C1 C2 H2 125.2 . . ?
C1 C2 U1 74.8(4) . . ?
C3 C2 C1 109.6(6) . . ?
C3 C2 H2 125.2 . . ?
C3 C2 U1 75.3(4) . . ?
U1 C2 H2 116.6 . . ?
C2 C3 C4 106.6(6) . . ?
C2 C3 C10 125.3(6) . . ?
C2 C3 U1 76.0(3) . . ?
C4 C3 C10 126.9(6) . . ?
C4 C3 U1 72.0(4) . . ?
C10 C3 U1 127.2(4) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.9(6) . . ?
C3 C4 U1 78.8(3) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 U1 74.4(3) . . ?
U1 C4 H4 113.2 . . ?
C1 C5 C4 109.3(6) . . ?
C1 C5 H5 125.4 . . ?
C1 C5 U1 79.3(4) . . ?
C4 C5 H5 125.4 . . ?
C4 C5 U1 75.6(4) . . ?
U1 C5 H5 112.0 . . ?
C1 C6 C7 109.8(6) . . ?
C1 C6 C8 111.5(6) . . ?
C1 C6 C9 108.7(5) . . ?
C7 C6 C8 109.4(6) . . ?
C7 C6 C9 108.3(6) . . ?
C8 C6 C9 109.0(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 C11 107.8(5) . . ?
C3 C10 C12 111.1(5) . . ?
C3 C10 C13 112.5(5) . . ?
C11 C10 C12 109.2(6) . . ?
C11 C10 C13 108.1(5) . . ?
C13 C10 C12 108.1(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 126.1(6) . . ?
C15 C14 U1 74.4(4) . . ?
C18 C14 C15 106.9(6) . . ?
C18 C14 C19 126.0(6) . . ?
C18 C14 U1 73.3(4) . . ?
C19 C14 U1 126.5(5) . . ?
C14 C15 H15 125.1 . . ?
C14 C15 C16 109.9(5) . . ?
C14 C15 U1 76.7(4) . . ?
C16 C15 H15 125.1 . . ?
C16 C15 U1 75.3(4) . . ?
U1 C15 H15 114.9 . . ?
C15 C16 C23 128.1(6) . . ?
C15 C16 U1 75.3(4) . . ?
C17 C16 C15 105.7(5) . . ?
C17 C16 C23 126.2(6) . . ?
C17 C16 U1 74.1(4) . . ?
C23 C16 U1 119.1(4) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 U1 76.4(4) . . ?
C18 C17 C16 108.5(6) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 75.3(4) . . ?
U1 C17 H17 114.7 . . ?
C14 C18 C17 109.1(6) . . ?
C14 C18 H18 125.5 . . ?
C14 C18 U1 77.9(4) . . ?
C17 C18 H18 125.5 . . ?
C17 C18 U1 75.3(4) . . ?
U1 C18 H18 113.6 . . ?
C14 C19 C21 107.4(6) . . ?
C14 C19 C22 111.4(6) . . ?
C20 C19 C14 111.3(6) . . ?
C20 C19 C21 107.9(6) . . ?
C20 C19 C22 108.9(6) . . ?
C22 C19 C21 109.9(7) . . ?
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 109.0(5) . . ?
C16 C23 C25 110.9(5) . . ?
C16 C23 C26 110.9(5) . . ?
C24 C23 C25 108.4(5) . . ?
C24 C23 C26 109.9(6) . . ?
C25 C23 C26 107.8(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 C32 119.2(6) . . ?
C28 C27 P1 116.5(5) . . ?
C32 C27 P1 124.3(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(7) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(7) . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P1 119.3(5) . . ?
C38 C33 C34 119.0(6) . . ?
C38 C33 P1 121.7(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(6) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(6) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 120.6(6) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C44 119.1(7) . . ?
C40 C39 P1 121.4(6) . . ?
C44 C39 P1 119.4(5) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.3(8) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(8) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(7) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(8) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 120.3 . . ?
C43 C44 C39 119.5(8) . . ?
C43 C44 H44 120.3 . . ?
P1 O1 U1 161.5(3) . . ?
C27 P1 C33 104.0(3) . . ?
C39 P1 C27 109.4(3) . . ?
C39 P1 C33 107.2(3) . . ?
O1 P1 C27 111.5(3) . . ?
O1 P1 C33 112.3(3) . . ?
O1 P1 C39 112.0(3) . . ?
C1 U1 C2 29.02(18) . . ?
C1 U1 C3 48.19(18) . . ?
C1 U1 C14 120.66(19) . . ?
C1 U1 C15 133.57(18) . . ?
C2 U1 C14 142.94(18) . . ?
C3 U1 C2 28.72(17) . . ?
C3 U1 C14 168.58(18) . . ?
C4 U1 C1 48.43(18) . . ?
C4 U1 C2 47.68(18) . . ?
C4 U1 C3 29.27(17) . . ?
C4 U1 C14 144.25(19) . . ?
C4 U1 C15 126.43(18) . . ?
C4 U1 C16 98.92(18) . . ?
C4 U1 C17 96.61(18) . . ?
C4 U1 C18 121.53(18) . . ?
C5 U1 C1 28.80(19) . . ?
C5 U1 C2 47.56(18) . . ?
C5 U1 C3 48.54(18) . . ?
C5 U1 C4 30.03(18) . . ?
C5 U1 C14 120.98(19) . . ?
C5 U1 C15 117.76(19) . . ?
C5 U1 C16 88.76(19) . . ?
C5 U1 C17 74.33(18) . . ?
C5 U1 C18 93.83(19) . . ?
C15 U1 C2 162.59(18) . . ?
C15 U1 C3 153.79(18) . . ?
C15 U1 C14 28.87(17) . . ?
C16 U1 C1 109.26(19) . . ?
C16 U1 C2 135.95(19) . . ?
C16 U1 C3 128.11(18) . . ?
C16 U1 C14 48.52(18) . . ?
C16 U1 C15 29.42(17) . . ?
C17 U1 C1 85.67(18) . . ?
C17 U1 C2 114.67(18) . . ?
C17 U1 C3 122.55(18) . . ?
C17 U1 C14 48.09(18) . . ?
C17 U1 C15 47.93(17) . . ?
C17 U1 C16 29.49(16) . . ?
C17 U1 C18 29.45(18) . . ?
C18 U1 C1 92.40(19) . . ?
C18 U1 C2 118.03(19) . . ?
C18 U1 C3 139.78(19) . . ?
C18 U1 C14 28.79(19) . . ?
C18 U1 C15 47.58(19) . . ?
C18 U1 C16 48.62(18) . . ?
Cl1 U1 C1 96.73(14) . . ?
Cl1 U1 C2 79.42(13) . . ?
Cl1 U1 C3 93.86(13) . . ?
Cl1 U1 C4 122.84(14) . . ?
Cl1 U1 C5 124.62(15) . . ?
Cl1 U1 C14 89.96(14) . . ?
Cl1 U1 C15 110.44(13) . . ?
Cl1 U1 C16 137.98(13) . . ?
Cl1 U1 C17 128.71(13) . . ?
Cl1 U1 C18 99.45(14) . . ?
O1 U1 C1 135.98(16) . . ?
O1 U1 C2 112.86(17) . . ?
O1 U1 C3 88.15(16) . . ?
O1 U1 C4 91.70(16) . . ?
O1 U1 C5 120.50(16) . . ?
O1 U1 C14 102.59(17) . . ?
O1 U1 C15 82.05(16) . . ?
O1 U1 C16 92.55(17) . . ?
O1 U1 C17 122.04(17) . . ?
O1 U1 C18 129.09(18) . . ?
O1 U1 Cl1 90.74(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.6(7) . . . . ?
C1 C2 C3 C10 -166.5(6) . . . . ?
C1 C2 C3 U1 67.6(4) . . . . ?
C2 C1 C5 C4 1.6(7) . . . . ?
C2 C1 C5 U1 -68.9(4) . . . . ?
C2 C1 C6 C7 -179.5(6) . . . . ?
C2 C1 C6 C8 58.9(8) . . . . ?
C2 C1 C6 C9 -61.2(8) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C3 C4 U1 68.7(4) . . . . ?
C2 C3 C10 C11 76.8(8) . . . . ?
C2 C3 C10 C12 -42.8(8) . . . . ?
C2 C3 C10 C13 -164.1(6) . . . . ?
C3 C4 C5 C1 -0.7(7) . . . . ?
C3 C4 C5 U1 72.4(4) . . . . ?
C4 C3 C10 C11 -88.9(8) . . . . ?
C4 C3 C10 C12 151.5(6) . . . . ?
C4 C3 C10 C13 30.3(9) . . . . ?
C5 C1 C2 C3 -2.0(7) . . . . ?
C5 C1 C2 U1 65.9(4) . . . . ?
C5 C1 C6 C7 -6.5(9) . . . . ?
C5 C1 C6 C8 -128.0(7) . . . . ?
C5 C1 C6 C9 111.8(8) . . . . ?
C6 C1 C2 C3 172.3(6) . . . . ?
C6 C1 C2 U1 -119.8(6) . . . . ?
C6 C1 C5 C4 -172.3(6) . . . . ?
C6 C1 C5 U1 117.1(6) . . . . ?
C10 C3 C4 C5 167.3(6) . . . . ?
C10 C3 C4 U1 -123.4(6) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C14 C15 C16 C23 174.7(6) . . . . ?
C14 C15 C16 U1 -69.6(5) . . . . ?
C15 C14 C18 C17 -2.2(8) . . . . ?
C15 C14 C18 U1 67.4(5) . . . . ?
C15 C14 C19 C20 -166.8(7) . . . . ?
C15 C14 C19 C21 75.3(9) . . . . ?
C15 C14 C19 C22 -45.1(10) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C15 C16 C17 U1 -69.3(4) . . . . ?
C15 C16 C23 C24 -56.9(9) . . . . ?
C15 C16 C23 C25 62.3(8) . . . . ?
C15 C16 C23 C26 -178.0(6) . . . . ?
C16 C17 C18 C14 1.5(8) . . . . ?
C16 C17 C18 U1 -69.9(5) . . . . ?
C17 C16 C23 C24 118.1(7) . . . . ?
C17 C16 C23 C25 -122.6(7) . . . . ?
C17 C16 C23 C26 -2.9(9) . . . . ?
C18 C14 C15 C16 2.1(8) . . . . ?
C18 C14 C15 U1 -66.6(5) . . . . ?
C18 C14 C19 C20 25.9(10) . . . . ?
C18 C14 C19 C21 -91.9(9) . . . . ?
C18 C14 C19 C22 147.7(7) . . . . ?
C19 C14 C15 C16 -167.2(6) . . . . ?
C19 C14 C15 U1 124.1(7) . . . . ?
C19 C14 C18 C17 167.1(6) . . . . ?
C19 C14 C18 U1 -123.3(7) . . . . ?
C23 C16 C17 C18 -176.1(6) . . . . ?
C23 C16 C17 U1 114.7(6) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C28 C27 C32 C31 1.6(9) . . . . ?
C28 C27 P1 C33 55.2(5) . . . . ?
C28 C27 P1 C39 169.5(5) . . . . ?
C28 C27 P1 O1 -66.1(5) . . . . ?
C28 C29 C30 C31 1.6(10) . . . . ?
C29 C30 C31 C32 -1.2(11) . . . . ?
C30 C31 C32 C27 -0.4(10) . . . . ?
C32 C27 C28 C29 -1.2(9) . . . . ?
C32 C27 P1 C33 -124.1(6) . . . . ?
C32 C27 P1 C39 -9.8(6) . . . . ?
C32 C27 P1 O1 114.6(5) . . . . ?
C33 C34 C35 C36 -1.4(11) . . . . ?
C34 C33 C38 C37 -1.2(10) . . . . ?
C34 C33 P1 C27 39.9(6) . . . . ?
C34 C33 P1 C39 -75.9(6) . . . . ?
C34 C33 P1 O1 160.6(5) . . . . ?
C34 C35 C36 C37 0.6(11) . . . . ?
C35 C36 C37 C38 -0.1(11) . . . . ?
C36 C37 C38 C33 0.5(10) . . . . ?
C38 C33 C34 C35 1.6(10) . . . . ?
C38 C33 P1 C27 -143.4(5) . . . . ?
C38 C33 P1 C39 100.8(6) . . . . ?
C38 C33 P1 O1 -22.7(6) . . . . ?
C39 C40 C41 C42 -0.3(11) . . . . ?
C40 C39 C44 C43 1.0(10) . . . . ?
C40 C39 P1 C27 -118.1(6) . . . . ?
C40 C39 P1 C33 -5.8(6) . . . . ?
C40 C39 P1 O1 117.8(6) . . . . ?
C40 C41 C42 C43 -0.5(11) . . . . ?
C41 C42 C43 C44 1.6(12) . . . . ?
C42 C43 C44 C39 -1.9(11) . . . . ?
C44 C39 C40 C41 0.0(10) . . . . ?
C44 C39 P1 C27 64.7(6) . . . . ?
C44 C39 P1 C33 176.9(5) . . . . ?
C44 C39 P1 O1 -59.5(6) . . . . ?
P1 C27 C28 C29 179.4(5) . . . . ?
P1 C27 C32 C31 -179.1(5) . . . . ?
P1 C33 C34 C35 178.4(5) . . . . ?
P1 C33 C38 C37 -177.9(5) . . . . ?
P1 C39 C40 C41 -177.3(5) . . . . ?
P1 C39 C44 C43 178.4(6) . . . . ?
U1 C1 C2 C3 -67.9(4) . . . . ?
U1 C1 C5 C4 70.5(4) . . . . ?
U1 C1 C6 C7 85.4(6) . . . . ?
U1 C1 C6 C8 -36.1(7) . . . . ?
U1 C1 C6 C9 -156.3(5) . . . . ?
U1 C2 C3 C4 -66.0(4) . . . . ?
U1 C2 C3 C10 125.9(6) . . . . ?
U1 C3 C4 C5 -69.3(4) . . . . ?
U1 C3 C10 C11 176.3(4) . . . . ?
U1 C3 C10 C12 56.7(7) . . . . ?
U1 C3 C10 C13 -64.5(7) . . . . ?
U1 C4 C5 C1 -73.0(5) . . . . ?
U1 C14 C15 C16 68.7(5) . . . . ?
U1 C14 C18 C17 -69.6(5) . . . . ?
U1 C14 C19 C20 -69.6(7) . . . . ?
U1 C14 C19 C21 172.5(5) . . . . ?
U1 C14 C19 C22 52.1(8) . . . . ?
U1 C15 C16 C17 68.4(5) . . . . ?
U1 C15 C16 C23 -115.7(7) . . . . ?
U1 C16 C17 C18 69.1(5) . . . . ?
U1 C16 C23 C24 -150.8(4) . . . . ?
U1 C16 C23 C25 -31.6(7) . . . . ?
U1 C16 C23 C26 88.2(6) . . . . ?
U1 C17 C18 C14 71.3(5) . . . . ?
U1 O1 P1 C27 -46.4(10) . . . . ?
U1 O1 P1 C33 -162.7(8) . . . . ?
U1 O1 P1 C39 76.6(9) . . . . ?

_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 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound12
_database_code_depnum_ccdc_archive 'CCDC 2043086'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H79 N O P2 U'
_chemical_formula_sum            'C51 H79 N O P2 U'
_chemical_formula_weight         1022.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6669(3)
_cell_length_b                   15.2663(3)
_cell_length_c                   15.5146(2)
_cell_angle_alpha                91.5550(10)
_cell_angle_beta                 101.178(2)
_cell_angle_gamma                105.644(2)
_cell_volume                     2601.23(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14940
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.1570
_cell_measurement_theta_min      4.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.380
_diffrn_reflns_theta_min         4.015
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  22.00   1.00    1.00    --  -41.62  57.00 -30.00   43
  2  ω    -69.00  32.00   1.00    1.00    --  -41.62  57.00-180.00  101
  3  ω   -108.00 -22.00   1.00    1.00    --  -41.62 -57.00  30.00   86
  4  ω     48.00  93.00   1.00    1.00    --   41.62-125.00 -30.00   45
  5  ω    -11.00  57.00   1.00    1.00    --   41.62 -37.00-150.00   68
  6  ω    132.00 158.00   1.00    1.00    --  107.19  77.00-150.00   26
  7  ω     39.00 129.00   1.00    1.00    --  107.19 -61.00   0.00   90
  8  ω     32.00 125.00   1.00    1.00    --  107.19 -77.00 150.00   93
  9  ω     96.00 121.00   1.00    1.00    --  107.19-125.00-180.00   25
 10  ω     36.00  61.00   1.00    1.00    --  107.19-125.00-180.00   25
 11  ω     61.00 136.00   1.00    1.00    --  107.19 -61.00-120.00   75
 12  ω     84.00 109.00   1.00    1.00    --  107.19 -94.00-120.00   25
 13  ω     89.00 116.00   1.00    1.00    --  107.19  45.00  30.00   27
 14  ω     81.00 173.00   1.00    1.00    --  107.19  45.00 -30.00   92
 15  ω     62.00 101.00   1.00    1.00    --  107.19 -94.00   0.00   39
 16  ω     44.00  70.00   1.00    1.00    --  107.19-125.00 150.00   26
 17  ω     74.00 121.00   1.00    1.00    --  107.19-125.00 150.00   47
 18  ω     43.00 131.00   1.00    1.00    --  107.19 -45.00 150.00   88
 19  ω     48.00 174.00   1.00    1.00    --  107.19   0.00 120.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0616654000
_diffrn_orient_matrix_UB_12      -0.0523743000
_diffrn_orient_matrix_UB_13      -0.0542346000
_diffrn_orient_matrix_UB_21      -0.1201060000
_diffrn_orient_matrix_UB_22      -0.0347224000
_diffrn_orient_matrix_UB_23      -0.0688268000
_diffrn_orient_matrix_UB_31      0.0378674000
_diffrn_orient_matrix_UB_32      0.0843287000
_diffrn_orient_matrix_UB_33      -0.0513746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9876
_reflns_number_total             10143
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+1.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40), C43(H43), C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C36(H36), C38(H38)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7733(2) 0.21080(17) 0.67658(17) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.8417(2) 0.29899(18) 0.71657(17) 0.0142(5) Uani 1 1 d . . . . .
H2 H 0.8496 0.3529 0.6887 0.017 Uiso 1 1 calc R . . . .
C3 C 0.8960(2) 0.29254(18) 0.80534(17) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.8583(2) 0.19983(19) 0.82129(17) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.8803 0.1754 0.8742 0.020 Uiso 1 1 calc R . . . .
C5 C 0.7816(2) 0.15006(18) 0.74359(17) 0.0148(5) Uani 1 1 d . . . . .
H5 H 0.7429 0.0877 0.7374 0.018 Uiso 1 1 calc R . . . .
C6 C 0.7218(2) 0.18516(18) 0.57813(17) 0.0140(5) Uani 1 1 d . . . . .
C7 C 0.5966(3) 0.11478(19) 0.56017(17) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.6030 0.0604 0.5879 0.027 Uiso 1 1 calc GR . . . .
H7B H 0.5678 0.1004 0.4977 0.027 Uiso 1 1 calc GR . . . .
H7C H 0.5404 0.1395 0.5836 0.027 Uiso 1 1 calc GR . . . .
C8 C 0.7117(2) 0.26967(18) 0.53035(17) 0.0168(5) Uani 1 1 d . . . . .
H8A H 0.6601 0.2982 0.5551 0.025 Uiso 1 1 calc GR . . . .
H8B H 0.6775 0.2521 0.4689 0.025 Uiso 1 1 calc GR . . . .
H8C H 0.7911 0.3119 0.5370 0.025 Uiso 1 1 calc GR . . . .
C9 C 0.8109(3) 0.14334(19) 0.54170(18) 0.0187(5) Uani 1 1 d . . . . .
H9A H 0.8890 0.1877 0.5502 0.028 Uiso 1 1 calc GR . . . .
H9B H 0.7803 0.1255 0.4799 0.028 Uiso 1 1 calc GR . . . .
H9C H 0.8189 0.0908 0.5723 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.9919(2) 0.3669(2) 0.86805(18) 0.0185(6) Uani 1 1 d . . . . .
C11 C 1.0009(3) 0.4616(2) 0.83551(19) 0.0225(6) Uani 1 1 d . . . . .
H11A H 1.0218 0.4632 0.7786 0.034 Uiso 1 1 calc GR . . . .
H11B H 1.0626 0.5064 0.8763 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.9240 0.4745 0.8312 0.034 Uiso 1 1 calc GR . . . .
C12 C 1.1158(3) 0.3476(2) 0.8728(2) 0.0291(7) Uani 1 1 d . . . . .
H12A H 1.1133 0.2895 0.8959 0.044 Uiso 1 1 calc GR . . . .
H12B H 1.1784 0.3946 0.9107 0.044 Uiso 1 1 calc GR . . . .
H12C H 1.1330 0.3466 0.8148 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.9652(3) 0.3675(2) 0.96069(19) 0.0256(6) Uani 1 1 d . . . . .
H13A H 0.8877 0.3790 0.9583 0.038 Uiso 1 1 calc GR . . . .
H13B H 1.0275 0.4146 0.9986 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.9635 0.3094 0.9833 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.5192(2) 0.10412(17) 0.88336(17) 0.0153(5) Uani 1 1 d . . . . .
C15 C 0.4724(2) 0.17765(17) 0.90127(17) 0.0143(5) Uani 1 1 d . . . . .
H15 H 0.3940 0.1808 0.8781 0.017 Uiso 1 1 calc R . . . .
C16 C 0.5632(2) 0.24563(17) 0.95982(16) 0.0126(5) Uani 1 1 d . . . . .
C17 C 0.6695(2) 0.21543(18) 0.97578(17) 0.0165(5) Uani 1 1 d . . . . .
H17 H 0.7443 0.2472 1.0108 0.020 Uiso 1 1 calc R . . . .
C18 C 0.6428(2) 0.12911(18) 0.92952(17) 0.0165(5) Uani 1 1 d . . . . .
H18 H 0.6969 0.0943 0.9292 0.020 Uiso 1 1 calc R . . . .
C19 C 0.4491(3) 0.01339(18) 0.83131(18) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.5088(4) -0.0606(2) 0.8610(2) 0.0380(9) Uani 1 1 d . . . . .
H20A H 0.5918 -0.0428 0.8544 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.4657 -0.1166 0.8257 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.5065 -0.0691 0.9218 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.3194(3) -0.0137(2) 0.8469(3) 0.0430(10) Uani 1 1 d . . . . .
H21A H 0.3217 -0.0144 0.9090 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.2768 -0.0734 0.8183 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.2781 0.0296 0.8231 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.4439(3) 0.0201(2) 0.73265(19) 0.0250(6) Uani 1 1 d . . . . .
H22A H 0.4038 0.0653 0.7125 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.3994 -0.0380 0.7014 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.5250 0.0371 0.7220 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.5434(3) 0.32500(18) 1.01061(17) 0.0156(5) Uani 1 1 d . . . . .
C24 C 0.4447(3) 0.3608(2) 0.9547(2) 0.0234(6) Uani 1 1 d . . . . .
H24A H 0.4678 0.3785 0.9002 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.4358 0.4127 0.9864 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.3688 0.3137 0.9426 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.6609(3) 0.40286(19) 1.03879(19) 0.0225(6) Uani 1 1 d . . . . .
H25A H 0.7213 0.3809 1.0759 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.6451 0.4515 1.0707 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.6900 0.4250 0.9875 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.4999(3) 0.2903(2) 1.09369(19) 0.0248(6) Uani 1 1 d . . . . .
H26A H 0.4269 0.2406 1.0773 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.4835 0.3389 1.1254 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.5619 0.2696 1.1305 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.4063(2) 0.25770(16) 0.63411(16) 0.0115(5) Uani 1 1 d . . . . .
C28 C 0.2870(2) 0.19216(17) 0.63987(17) 0.0133(5) Uani 1 1 d . . . . .
C29 C 0.2275(3) 0.20832(19) 0.70557(19) 0.0206(6) Uani 1 1 d . . . . .
H29 H 0.2611 0.2606 0.7442 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1180(3) 0.1471(2) 0.7143(2) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.0773 0.1599 0.7569 0.032 Uiso 1 1 calc R . . . .
C31 C 0.0706(3) 0.0672(2) 0.6591(2) 0.0239(6) Uani 1 1 d . . . . .
H31 H -0.0011 0.0253 0.6656 0.029 Uiso 1 1 calc R . . . .
C32 C 0.1303(3) 0.04982(19) 0.59411(19) 0.0207(6) Uani 1 1 d . . . . .
H32 H 0.0989 -0.0040 0.5574 0.025 Uiso 1 1 calc R . . . .
C33 C 0.2366(2) 0.11255(18) 0.58374(17) 0.0167(5) Uani 1 1 d . . . . .
H33 H 0.2747 0.1013 0.5389 0.020 Uiso 1 1 calc R . . . .
C34 C 0.2733(2) 0.30077(17) 0.47521(16) 0.0124(5) Uani 1 1 d . . . . .
C35 C 0.2521(2) 0.24228(17) 0.39822(16) 0.0132(5) Uani 1 1 d . . . . .
C36 C 0.1417(2) 0.22492(18) 0.33843(17) 0.0161(5) Uani 1 1 d . . . . .
H36 H 0.1284 0.1862 0.2880 0.019 Uiso 1 1 calc R . . . .
C37 C 0.0500(2) 0.26343(18) 0.35115(17) 0.0165(5) Uani 1 1 d . . . . .
C38 C 0.0724(2) 0.32180(18) 0.42684(17) 0.0156(5) Uani 1 1 d . . . . .
H38 H 0.0126 0.3486 0.4364 0.019 Uiso 1 1 calc R . . . .
C39 C 0.1823(2) 0.34131(17) 0.48910(17) 0.0135(5) Uani 1 1 d . . . . .
C40 C 0.3492(3) 0.19938(18) 0.37950(17) 0.0161(5) Uani 1 1 d . . . . .
H40 H 0.3974 0.1922 0.4366 0.019 Uiso 1 1 calc R . . . .
C41 C 0.4363(3) 0.2628(2) 0.3306(2) 0.0232(6) Uani 1 1 d . . . . .
H41A H 0.3917 0.2729 0.2747 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.4981 0.2351 0.3212 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.4737 0.3201 0.3652 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.2982(3) 0.1045(2) 0.3296(2) 0.0285(7) Uani 1 1 d . . . . .
H42A H 0.2414 0.0662 0.3595 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.3637 0.0782 0.3274 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.2577 0.1097 0.2707 0.043 Uiso 1 1 calc GR . . . .
C43 C -0.0708(3) 0.2388(2) 0.28348(18) 0.0223(6) Uani 1 1 d . . . . .
H43 H -0.0999 0.1719 0.2778 0.027 Uiso 1 1 calc R . . . .
C44 C -0.0524(3) 0.2660(3) 0.1933(2) 0.0456(10) Uani 1 1 d . . . . .
H44A H -0.0302 0.3314 0.1937 0.068 Uiso 1 1 calc GR . . . .
H44B H -0.1265 0.2403 0.1506 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.0113 0.2438 0.1782 0.068 Uiso 1 1 calc GR . . . .
C45 C -0.1694(3) 0.2711(4) 0.3102(2) 0.0502(11) Uani 1 1 d . . . . .
H45A H -0.1835 0.2479 0.3653 0.075 Uiso 1 1 calc GR . . . .
H45B H -0.2428 0.2496 0.2659 0.075 Uiso 1 1 calc GR . . . .
H45C H -0.1456 0.3366 0.3168 0.075 Uiso 1 1 calc GR . . . .
C46 C 0.2024(2) 0.40745(18) 0.56914(17) 0.0161(5) Uani 1 1 d . . . . .
H46 H 0.2602 0.3911 0.6162 0.019 Uiso 1 1 calc R . . . .
C47 C 0.0879(3) 0.4027(2) 0.6042(2) 0.0283(7) Uani 1 1 d . . . . .
H47A H 0.0324 0.4246 0.5622 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.1092 0.4400 0.6590 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.0501 0.3407 0.6137 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.2615(3) 0.5050(2) 0.5499(2) 0.0254(6) Uani 1 1 d . . . . .
H48A H 0.3382 0.5083 0.5344 0.038 Uiso 1 1 calc GR . . . .
H48B H 0.2745 0.5456 0.6014 0.038 Uiso 1 1 calc GR . . . .
H48C H 0.2091 0.5224 0.5020 0.038 Uiso 1 1 calc GR . . . .
C49 C 0.7180(3) 0.50663(19) 0.68010(17) 0.0188(5) Uani 1 1 d . . . . .
H49A H 0.6731 0.4554 0.6386 0.028 Uiso 1 1 calc GR . . . .
H49B H 0.8029 0.5099 0.6912 0.028 Uiso 1 1 calc GR . . . .
H49C H 0.7063 0.5618 0.6563 0.028 Uiso 1 1 calc GR . . . .
C50 C 0.5077(2) 0.48871(17) 0.75424(18) 0.0159(5) Uani 1 1 d . . . . .
H50A H 0.4977 0.5402 0.7225 0.024 Uiso 1 1 calc GR . . . .
H50B H 0.4779 0.4902 0.8076 0.024 Uiso 1 1 calc GR . . . .
H50C H 0.4628 0.4333 0.7184 0.024 Uiso 1 1 calc GR . . . .
C51 C 0.7430(3) 0.59479(18) 0.85164(18) 0.0182(5) Uani 1 1 d . . . . .
H51A H 0.8289 0.6012 0.8639 0.027 Uiso 1 1 calc GR . . . .
H51B H 0.7144 0.5908 0.9058 0.027 Uiso 1 1 calc GR . . . .
H51C H 0.7275 0.6468 0.8233 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.5028(2) 0.25969(14) 0.69969(14) 0.0127(4) Uani 1 1 d . . . . .
O1 O 0.68826(16) 0.41123(11) 0.82665(11) 0.0130(3) Uani 1 1 d . . . . .
P1 P 0.42453(6) 0.33043(4) 0.55069(4) 0.01296(12) Uani 1 1 d . . . . .
P2 P 0.66505(6) 0.49331(4) 0.78067(4) 0.01130(12) Uani 1 1 d . . . . .
U1 U 0.64155(2) 0.25126(2) 0.79855(2) 0.00890(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.420(4) . ?
C1 C5 1.418(4) . ?
C1 C6 1.527(3) . ?
C1 U1 2.811(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.418(4) . ?
C2 U1 2.808(3) . ?
C3 C4 1.408(4) . ?
C3 C10 1.523(3) . ?
C3 U1 2.844(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(4) . ?
C4 U1 2.807(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.759(3) . ?
C6 C7 1.532(4) . ?
C6 C8 1.526(4) . ?
C6 C9 1.540(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.527(4) . ?
C10 C12 1.540(4) . ?
C10 C13 1.529(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.417(4) . ?
C14 C18 1.423(4) . ?
C14 C19 1.520(4) . ?
C14 U1 2.824(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.417(4) . ?
C15 U1 2.796(3) . ?
C16 C17 1.417(4) . ?
C16 C23 1.521(3) . ?
C16 U1 2.821(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.410(4) . ?
C17 U1 2.792(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.796(3) . ?
C19 C20 1.516(4) . ?
C19 C21 1.526(4) . ?
C19 C22 1.527(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.535(4) . ?
C23 C25 1.531(4) . ?
C23 C26 1.532(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.500(3) . ?
C27 N1 1.356(3) . ?
C27 P1 1.735(3) . ?
C28 C29 1.391(4) . ?
C28 C33 1.393(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.412(4) . ?
C34 C39 1.411(4) . ?
C34 P1 1.852(3) . ?
C35 C36 1.389(4) . ?
C35 C40 1.521(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(4) . ?
C37 C38 1.393(4) . ?
C37 C43 1.532(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(4) . ?
C39 C46 1.519(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.535(4) . ?
C40 C42 1.531(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.509(4) . ?
C43 C45 1.491(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.523(4) . ?
C46 C48 1.527(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 P2 1.783(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 P2 1.783(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.789(3) . ?
N1 U1 2.037(2) . ?
O1 P2 1.5196(18) . ?
O1 U1 2.3629(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 126.2(2) . . ?
C2 C1 U1 75.25(14) . . ?
C5 C1 C2 106.0(2) . . ?
C5 C1 C6 126.9(2) . . ?
C5 C1 U1 73.24(14) . . ?
C6 C1 U1 125.00(16) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 U1 75.47(14) . . ?
C3 C2 C1 109.8(2) . . ?
C3 C2 H2 125.1 . . ?
C3 C2 U1 76.88(15) . . ?
U1 C2 H2 114.5 . . ?
C2 C3 C10 127.5(2) . . ?
C2 C3 U1 74.07(14) . . ?
C4 C3 C2 106.7(2) . . ?
C4 C3 C10 125.2(2) . . ?
C4 C3 U1 74.12(15) . . ?
C10 C3 U1 124.26(16) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.7(2) . . ?
C3 C4 U1 77.03(15) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 73.43(15) . . ?
U1 C4 H4 115.9 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 U1 77.27(15) . . ?
C4 C5 C1 108.8(2) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 U1 77.17(15) . . ?
U1 C5 H5 112.3 . . ?
C1 C6 C7 112.2(2) . . ?
C1 C6 C9 107.5(2) . . ?
C7 C6 C9 108.5(2) . . ?
C8 C6 C1 110.6(2) . . ?
C8 C6 C7 109.0(2) . . ?
C8 C6 C9 109.0(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 111.8(2) . . ?
C3 C10 C12 107.8(2) . . ?
C3 C10 C13 111.5(2) . . ?
C11 C10 C12 108.2(2) . . ?
C11 C10 C13 108.5(2) . . ?
C13 C10 C12 108.9(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.3(2) . . ?
C15 C14 C19 127.0(2) . . ?
C15 C14 U1 74.31(14) . . ?
C18 C14 C19 126.5(2) . . ?
C18 C14 U1 74.23(15) . . ?
C19 C14 U1 120.40(17) . . ?
C14 C15 H15 125.2 . . ?
C14 C15 U1 76.49(15) . . ?
C16 C15 C14 109.7(2) . . ?
C16 C15 H15 125.2 . . ?
C16 C15 U1 76.39(14) . . ?
U1 C15 H15 114.0 . . ?
C15 C16 C17 106.8(2) . . ?
C15 C16 C23 126.3(2) . . ?
C15 C16 U1 74.40(14) . . ?
C17 C16 C23 125.8(2) . . ?
C17 C16 U1 74.24(15) . . ?
C23 C16 U1 126.36(16) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 U1 76.52(14) . . ?
C18 C17 C16 108.4(2) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 75.51(15) . . ?
U1 C17 H17 114.4 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 U1 76.44(15) . . ?
C17 C18 C14 108.8(2) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 U1 75.25(15) . . ?
U1 C18 H18 114.8 . . ?
C14 C19 C21 109.1(2) . . ?
C14 C19 C22 111.1(2) . . ?
C20 C19 C14 110.5(2) . . ?
C20 C19 C21 108.7(3) . . ?
C20 C19 C22 108.6(3) . . ?
C21 C19 C22 108.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 110.3(2) . . ?
C16 C23 C25 111.8(2) . . ?
C16 C23 C26 108.2(2) . . ?
C25 C23 C24 109.7(2) . . ?
C25 C23 C26 108.4(2) . . ?
C26 C23 C24 108.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 123.57(18) . . ?
N1 C27 C28 116.5(2) . . ?
N1 C27 P1 119.87(18) . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 C33 118.7(2) . . ?
C33 C28 C27 121.6(2) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P1 119.2(2) . . ?
C39 C34 C35 119.2(2) . . ?
C39 C34 P1 121.36(19) . . ?
C34 C35 C40 120.9(2) . . ?
C36 C35 C34 119.3(2) . . ?
C36 C35 C40 119.8(2) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.5(2) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C43 119.4(2) . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C43 122.9(3) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C46 121.3(2) . . ?
C38 C39 C34 119.4(2) . . ?
C38 C39 C46 119.4(2) . . ?
C35 C40 H40 107.0 . . ?
C35 C40 C41 111.1(2) . . ?
C35 C40 C42 114.0(2) . . ?
C41 C40 H40 107.0 . . ?
C42 C40 H40 107.0 . . ?
C42 C40 C41 110.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 105.9 . . ?
C44 C43 C37 111.5(2) . . ?
C44 C43 H43 105.9 . . ?
C45 C43 C37 115.1(3) . . ?
C45 C43 H43 105.9 . . ?
C45 C43 C44 111.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46 107.1 . . ?
C39 C46 C47 114.0(2) . . ?
C39 C46 C48 110.7(2) . . ?
C47 C46 H46 107.1 . . ?
C47 C46 C48 110.5(2) . . ?
C48 C46 H46 107.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P2 C49 H49A 109.5 . . ?
P2 C49 H49B 109.5 . . ?
P2 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P2 C50 H50A 109.5 . . ?
P2 C50 H50B 109.5 . . ?
P2 C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
C27 N1 U1 175.21(18) . . ?
P2 O1 U1 139.41(10) . . ?
C27 P1 C34 104.73(11) . . ?
C49 P2 C51 107.27(13) . . ?
C50 P2 C49 106.48(13) . . ?
C50 P2 C51 107.55(13) . . ?
O1 P2 C49 113.20(12) . . ?
O1 P2 C50 112.89(11) . . ?
O1 P2 C51 109.15(12) . . ?
C1 U1 C3 48.48(7) . . ?
C1 U1 C14 117.07(8) . . ?
C1 U1 C16 156.05(7) . . ?
C2 U1 C1 29.29(7) . . ?
C2 U1 C3 29.05(7) . . ?
C2 U1 C14 139.17(8) . . ?
C2 U1 C16 145.86(7) . . ?
C4 U1 C1 48.39(7) . . ?
C4 U1 C2 47.63(8) . . ?
C4 U1 C3 28.86(8) . . ?
C4 U1 C14 94.71(8) . . ?
C4 U1 C16 109.23(8) . . ?
C5 U1 C1 29.49(7) . . ?
C5 U1 C2 48.07(8) . . ?
C5 U1 C3 48.28(7) . . ?
C5 U1 C4 29.40(8) . . ?
C5 U1 C14 91.75(8) . . ?
C5 U1 C15 120.92(8) . . ?
C5 U1 C16 126.94(7) . . ?
C5 U1 C17 99.75(8) . . ?
C5 U1 C18 79.54(8) . . ?
C14 U1 C3 121.69(8) . . ?
C15 U1 C1 145.12(8) . . ?
C15 U1 C2 166.58(8) . . ?
C15 U1 C3 139.71(8) . . ?
C15 U1 C4 118.96(8) . . ?
C15 U1 C14 29.20(8) . . ?
C15 U1 C16 29.21(7) . . ?
C16 U1 C3 117.82(7) . . ?
C16 U1 C14 48.45(7) . . ?
C17 U1 C1 127.39(8) . . ?
C17 U1 C2 121.46(8) . . ?
C17 U1 C3 92.45(8) . . ?
C17 U1 C4 80.01(8) . . ?
C17 U1 C14 48.42(8) . . ?
C17 U1 C15 48.04(8) . . ?
C17 U1 C16 29.24(8) . . ?
C17 U1 C18 29.24(8) . . ?
C18 U1 C1 109.00(8) . . ?
C18 U1 C2 118.62(8) . . ?
C18 U1 C3 94.53(8) . . ?
C18 U1 C4 70.99(8) . . ?
C18 U1 C14 29.33(8) . . ?
C18 U1 C15 47.97(8) . . ?
C18 U1 C16 48.21(7) . . ?
N1 U1 C1 91.42(8) . . ?
N1 U1 C2 101.77(8) . . ?
N1 U1 C3 130.62(8) . . ?
N1 U1 C4 139.34(8) . . ?
N1 U1 C5 112.04(8) . . ?
N1 U1 C14 100.39(8) . . ?
N1 U1 C15 89.56(8) . . ?
N1 U1 C16 109.03(8) . . ?
N1 U1 C17 136.69(8) . . ?
N1 U1 C18 129.69(8) . . ?
N1 U1 O1 87.51(7) . . ?
O1 U1 C1 109.48(7) . . ?
O1 U1 C2 82.50(7) . . ?
O1 U1 C3 82.49(7) . . ?
O1 U1 C4 109.38(7) . . ?
O1 U1 C5 128.70(7) . . ?
O1 U1 C14 132.40(7) . . ?
O1 U1 C15 105.40(7) . . ?
O1 U1 C16 84.44(7) . . ?
O1 U1 C17 95.11(7) . . ?
O1 U1 C18 124.32(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C3 C10 169.7(2) . . . . ?
C1 C2 C3 U1 -69.05(18) . . . . ?
C2 C1 C5 C4 -2.8(3) . . . . ?
C2 C1 C5 U1 68.70(17) . . . . ?
C2 C1 C6 C7 -142.6(3) . . . . ?
C2 C1 C6 C8 -20.7(4) . . . . ?
C2 C1 C6 C9 98.2(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 U1 -67.48(17) . . . . ?
C2 C3 C10 C11 16.7(4) . . . . ?
C2 C3 C10 C12 -102.1(3) . . . . ?
C2 C3 C10 C13 138.4(3) . . . . ?
C3 C4 C5 C1 1.9(3) . . . . ?
C3 C4 C5 U1 -69.64(19) . . . . ?
C4 C3 C10 C11 -173.6(2) . . . . ?
C4 C3 C10 C12 67.6(3) . . . . ?
C4 C3 C10 C13 -51.9(4) . . . . ?
C5 C1 C2 C3 2.7(3) . . . . ?
C5 C1 C2 U1 -67.30(17) . . . . ?
C5 C1 C6 C7 49.6(4) . . . . ?
C5 C1 C6 C8 171.5(2) . . . . ?
C5 C1 C6 C9 -69.6(3) . . . . ?
C6 C1 C2 C3 -167.2(2) . . . . ?
C6 C1 C2 U1 122.8(2) . . . . ?
C6 C1 C5 C4 167.0(2) . . . . ?
C6 C1 C5 U1 -121.5(3) . . . . ?
C10 C3 C4 C5 -171.7(2) . . . . ?
C10 C3 C4 U1 121.0(2) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C14 C15 C16 C23 -166.0(2) . . . . ?
C14 C15 C16 U1 70.02(18) . . . . ?
C15 C14 C18 C17 1.0(3) . . . . ?
C15 C14 C18 U1 -67.95(17) . . . . ?
C15 C14 C19 C20 -153.4(3) . . . . ?
C15 C14 C19 C21 -33.9(4) . . . . ?
C15 C14 C19 C22 86.0(3) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C15 C16 C17 U1 67.86(17) . . . . ?
C15 C16 C23 C24 -36.1(3) . . . . ?
C15 C16 C23 C25 -158.5(2) . . . . ?
C15 C16 C23 C26 82.3(3) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
C16 C17 C18 U1 70.13(18) . . . . ?
C17 C16 C23 C24 157.7(2) . . . . ?
C17 C16 C23 C25 35.4(3) . . . . ?
C17 C16 C23 C26 -83.9(3) . . . . ?
C18 C14 C15 C16 -2.1(3) . . . . ?
C18 C14 C15 U1 67.89(18) . . . . ?
C18 C14 C19 C20 21.3(4) . . . . ?
C18 C14 C19 C21 140.8(3) . . . . ?
C18 C14 C19 C22 -99.3(3) . . . . ?
C19 C14 C15 C16 173.5(2) . . . . ?
C19 C14 C15 U1 -116.5(3) . . . . ?
C19 C14 C18 C17 -174.6(2) . . . . ?
C19 C14 C18 U1 116.4(3) . . . . ?
C23 C16 C17 C18 166.8(2) . . . . ?
C23 C16 C17 U1 -123.8(2) . . . . ?
C27 C28 C29 C30 -178.0(3) . . . . ?
C27 C28 C33 C32 175.6(2) . . . . ?
C28 C27 P1 C34 -3.6(2) . . . . ?
C28 C29 C30 C31 2.7(5) . . . . ?
C29 C28 C33 C32 -1.1(4) . . . . ?
C29 C30 C31 C32 -1.8(5) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C28 2.0(4) . . . . ?
C33 C28 C29 C30 -1.3(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C34 C35 C40 C41 -87.1(3) . . . . ?
C34 C35 C40 C42 147.6(2) . . . . ?
C34 C39 C46 C47 -146.4(3) . . . . ?
C34 C39 C46 C48 88.3(3) . . . . ?
C35 C34 C39 C38 0.8(4) . . . . ?
C35 C34 C39 C46 -177.7(2) . . . . ?
C35 C34 P1 C27 -98.8(2) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C35 C36 C37 C43 -178.2(2) . . . . ?
C36 C35 C40 C41 92.0(3) . . . . ?
C36 C35 C40 C42 -33.3(3) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C36 C37 C43 C44 -60.8(4) . . . . ?
C36 C37 C43 C45 170.4(3) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
C37 C38 C39 C46 178.4(2) . . . . ?
C38 C37 C43 C44 120.6(3) . . . . ?
C38 C37 C43 C45 -8.2(4) . . . . ?
C38 C39 C46 C47 35.0(3) . . . . ?
C38 C39 C46 C48 -90.2(3) . . . . ?
C39 C34 C35 C36 -0.9(4) . . . . ?
C39 C34 C35 C40 178.2(2) . . . . ?
C39 C34 P1 C27 86.6(2) . . . . ?
C40 C35 C36 C37 -178.9(2) . . . . ?
C43 C37 C38 C39 178.1(2) . . . . ?
N1 C27 C28 C29 69.4(3) . . . . ?
N1 C27 C28 C33 -107.3(3) . . . . ?
N1 C27 P1 C34 177.8(2) . . . . ?
P1 C27 C28 C29 -109.3(3) . . . . ?
P1 C27 C28 C33 74.1(3) . . . . ?
P1 C34 C35 C36 -175.58(19) . . . . ?
P1 C34 C35 C40 3.5(3) . . . . ?
P1 C34 C39 C38 175.42(19) . . . . ?
P1 C34 C39 C46 -3.1(3) . . . . ?
U1 C1 C2 C3 69.98(18) . . . . ?
U1 C1 C5 C4 -71.50(19) . . . . ?
U1 C1 C6 C7 -45.3(3) . . . . ?
U1 C1 C6 C8 76.6(3) . . . . ?
U1 C1 C6 C9 -164.53(17) . . . . ?
U1 C2 C3 C4 67.51(18) . . . . ?
U1 C2 C3 C10 -121.3(3) . . . . ?
U1 C3 C4 C5 67.24(19) . . . . ?
U1 C3 C10 C11 -79.2(3) . . . . ?
U1 C3 C10 C12 162.0(2) . . . . ?
U1 C3 C10 C13 42.4(3) . . . . ?
U1 C4 C5 C1 71.57(18) . . . . ?
U1 C14 C15 C16 -69.95(18) . . . . ?
U1 C14 C18 C17 68.99(19) . . . . ?
U1 C14 C19 C20 113.8(2) . . . . ?
U1 C14 C19 C21 -126.7(2) . . . . ?
U1 C14 C19 C22 -6.8(3) . . . . ?
U1 C15 C16 C17 -67.74(17) . . . . ?
U1 C15 C16 C23 124.0(2) . . . . ?
U1 C16 C17 C18 -69.45(19) . . . . ?
U1 C16 C23 C24 61.1(3) . . . . ?
U1 C16 C23 C25 -61.2(3) . . . . ?
U1 C16 C23 C26 179.53(19) . . . . ?
U1 C17 C18 C14 -69.79(19) . . . . ?
U1 O1 P2 C49 -58.1(2) . . . . ?
U1 O1 P2 C50 62.93(19) . . . . ?
U1 O1 P2 C51 -177.52(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 262.8 49.7 ?
2 0.275 0.560 0.764 19.3 0.9 ?
3 0.725 0.440 0.236 19.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound13
_database_code_depnum_ccdc_archive 'CCDC 2043087'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H85 N O P2 U'
_chemical_formula_sum            'C51 H85 N O P2 U'
_chemical_formula_weight         1028.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6056(4)
_cell_length_b                   15.4804(4)
_cell_length_c                   15.8055(4)
_cell_angle_alpha                92.421(2)
_cell_angle_beta                 101.441(3)
_cell_angle_gamma                106.280(3)
_cell_volume                     2657.10(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8640
_cell_measurement_theta_min      4.0560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9531
_reflns_number_total             10311
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.884
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.037
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound16
_database_code_depnum_ccdc_archive 'CCDC 2043091'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 N O P2 U'
_chemical_formula_sum            'C58 H85 N O P2 U'
_chemical_formula_weight         1112.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2617(3)
_cell_length_b                   12.8896(3)
_cell_length_c                   20.1027(5)
_cell_angle_alpha                101.398(2)
_cell_angle_beta                 105.080(2)
_cell_angle_gamma                93.693(2)
_cell_volume                     2741.27(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13919
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.8920
_cell_measurement_theta_min      4.0930
_shelx_estimated_absorpt_T_max   0.262
_shelx_estimated_absorpt_T_min   0.262
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10110
_reflns_number_total             10521
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.628
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.046
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound11
_database_code_depnum_ccdc_archive 'CCDC 2043089'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H92 N4 O2 P4 U, 2(C6 H6)'
_chemical_formula_sum            'C62 H104 N4 O2 P4 U'
_chemical_formula_weight         1299.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9402(3)
_cell_length_b                   11.2013(2)
_cell_length_c                   31.8356(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.1820(10)
_cell_angle_gamma                90
_cell_volume                     6893.96(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10258
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0030
_cell_measurement_theta_min      4.5430
_shelx_estimated_absorpt_T_max   0.509
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    7.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84002
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13953
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.965
_diffrn_reflns_theta_min         4.562
_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 0.997
_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    -35.00  29.00   1.00    1.94    --  -41.49  37.00 -60.00   64
  2  ω   -116.00 -20.00   1.00    1.94    --  -41.49 -37.00   0.00   96
  3  ω     26.00  96.00   1.00    1.94    --   41.49-125.00-180.00   70
  4  ω     48.00 132.00   1.00    3.00    --  104.69 -61.00  30.00   84
  5  ω     46.00 108.00   1.00    3.00    --  104.69 -94.00   0.00   62
  6  ω    141.00 172.00   1.00    3.00    --  104.69  45.00-150.00   31
  7  ω     36.00 118.00   1.00    3.00    --  104.69-125.00-120.00   82
  8  ω     94.00 170.00   1.00    3.00    --  104.69 125.00  30.00   76
  9  ω     80.00 176.00   1.00    3.00    --  104.69  45.00-180.00   96
 10  ω     23.00  50.00   1.00    3.00    --  104.69 -94.00 -60.00   27
;
_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      0.0280550000
_diffrn_orient_matrix_UB_12      -0.1285366000
_diffrn_orient_matrix_UB_13      0.0018058000
_diffrn_orient_matrix_UB_21      0.0719045000
_diffrn_orient_matrix_UB_22      0.0486740000
_diffrn_orient_matrix_UB_23      -0.0008818000
_diffrn_orient_matrix_UB_31      0.0197511000
_diffrn_orient_matrix_UB_32      0.0055044000
_diffrn_orient_matrix_UB_33      0.0498685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6412
_reflns_number_total             6609
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.056
_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)+(0.0283P)²+16.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_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:
 C2(H2), C5(H5), C14(H14), C17(H17), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.41699(14) 0.2893(3) 0.29825(9) 0.0158(6) Uani 1 1 d . . . . .
C2 C 0.36640(16) 0.1846(3) 0.22911(9) 0.0198(6) Uani 1 1 d . . . . .
H2 H 0.3220 0.1905 0.2370 0.024 Uiso 1 1 calc R . . . .
C3 C 0.35581(18) 0.2192(3) 0.18131(10) 0.0288(7) Uani 1 1 d . . . . .
H3A H 0.3997 0.2210 0.1740 0.043 Uiso 1 1 calc GR . . . .
H3B H 0.3347 0.2966 0.1766 0.043 Uiso 1 1 calc GR . . . .
H3C H 0.3264 0.1615 0.1634 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.3922(2) 0.0572(3) 0.23592(12) 0.0320(8) Uani 1 1 d . . . . .
H4A H 0.3583 0.0043 0.2189 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.3998 0.0367 0.2660 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.4348 0.0498 0.2272 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.47613(16) 0.4342(3) 0.35459(9) 0.0207(6) Uani 1 1 d . . . . .
H5 H 0.4394 0.4083 0.3681 0.025 Uiso 1 1 calc R . . . .
C6 C 0.46478(18) 0.5665(3) 0.34233(11) 0.0278(7) Uani 1 1 d . . . . .
H6A H 0.4661 0.6127 0.3679 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.4206 0.5763 0.3222 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.5006 0.5933 0.3292 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.54541(18) 0.4160(3) 0.38669(11) 0.0288(7) Uani 1 1 d . . . . .
H7A H 0.5818 0.4424 0.3740 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.5516 0.3328 0.3939 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.5466 0.4612 0.4125 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.38860(15) 0.2273(3) 0.38067(9) 0.0190(6) Uani 1 1 d . . . . .
C9 C 0.44692(16) 0.1576(3) 0.40001(10) 0.0203(6) Uani 1 1 d . . . . .
C10 C 0.47188(16) 0.1587(3) 0.44495(10) 0.0220(6) Uani 1 1 d . . . . .
H10 H 0.5107 0.1132 0.4574 0.026 Uiso 1 1 calc R . . . .
C11 C 0.44072(16) 0.2255(3) 0.47194(10) 0.0218(6) Uani 1 1 d . . . . .
C12 C 0.38181(16) 0.2889(3) 0.45284(10) 0.0217(6) Uani 1 1 d . . . . .
H12 H 0.3595 0.3319 0.4704 0.026 Uiso 1 1 calc R . . . .
C13 C 0.35454(15) 0.2908(3) 0.40800(10) 0.0207(6) Uani 1 1 d . . . . .
C14 C 0.48104(18) 0.0754(3) 0.37310(10) 0.0258(7) Uani 1 1 d . . . . .
H14 H 0.4775 0.1141 0.3450 0.031 Uiso 1 1 calc R . . . .
C15 C 0.55784(18) 0.0506(4) 0.39323(12) 0.0318(8) Uani 1 1 d . . . . .
H15A H 0.5822 0.1250 0.3997 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.5769 0.0059 0.3732 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.5626 0.0056 0.4194 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.4410(2) -0.0426(3) 0.36458(11) 0.0334(8) Uani 1 1 d . . . . .
H16A H 0.4430 -0.0821 0.3916 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.4614 -0.0928 0.3466 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.3937 -0.0268 0.3502 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.47351(17) 0.2286(3) 0.52030(10) 0.0252(7) Uani 1 1 d . . . . .
H17 H 0.4941 0.1500 0.5285 0.030 Uiso 1 1 calc R . . . .
C18 C 0.42238(18) 0.2524(3) 0.54790(10) 0.0296(7) Uani 1 1 d . . . . .
H18A H 0.4042 0.3318 0.5424 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.4455 0.2446 0.5780 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.3852 0.1957 0.5407 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.5322(2) 0.3202(4) 0.53040(11) 0.0405(10) Uani 1 1 d . . . . .
H19A H 0.5648 0.3026 0.5135 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.5550 0.3167 0.5607 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.5136 0.3987 0.5233 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.29032(16) 0.3659(3) 0.38987(10) 0.0270(7) Uani 1 1 d . . . . .
H20 H 0.2705 0.3390 0.3601 0.032 Uiso 1 1 calc R . . . .
C21 C 0.23452(17) 0.3511(4) 0.41511(11) 0.0336(8) Uani 1 1 d . . . . .
H21A H 0.2255 0.2677 0.4180 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.1929 0.3903 0.3998 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.2503 0.3861 0.4433 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.3087(2) 0.4970(4) 0.38781(15) 0.0439(10) Uani 1 1 d . . . . .
H22A H 0.3316 0.5245 0.4163 0.066 Uiso 1 1 calc GR . . . .
H22B H 0.2673 0.5426 0.3771 0.066 Uiso 1 1 calc GR . . . .
H22C H 0.3389 0.5068 0.3687 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.69615(19) 0.5829(4) 0.34572(12) 0.0352(9) Uani 1 1 d . . . . .
H23A H 0.7420 0.6157 0.3516 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.6983 0.5019 0.3558 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.6684 0.6292 0.3604 0.053 Uiso 1 1 calc GR . . . .
C24 C 0.65924(19) 0.7366(3) 0.27083(15) 0.0411(10) Uani 1 1 d . . . . .
H24A H 0.6316 0.7851 0.2849 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.6406 0.7399 0.2400 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.7059 0.7659 0.2778 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.71178(17) 0.5009(3) 0.26326(12) 0.0309(8) Uani 1 1 d . . . . .
H25A H 0.7576 0.5341 0.2700 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.6930 0.5022 0.2325 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.7137 0.4201 0.2735 0.046 Uiso 1 1 calc GR . . . .
N1 N 0.41442(13) 0.2691(2) 0.25487(8) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.47192(13) 0.3625(2) 0.31544(8) 0.0176(5) Uani 1 1 d . . . . .
O1 O 0.58449(11) 0.5409(2) 0.27873(8) 0.0258(5) Uani 1 1 d . . . . .
P1 P 0.35173(4) 0.22702(7) 0.32120(2) 0.01843(15) Uani 1 1 d . . . . .
P2 P 0.65844(4) 0.58651(7) 0.28881(3) 0.02249(17) Uani 1 1 d . . . . .
U1 U 0.5000 0.40102(2) 0.2500 0.01342(5) Uani 1 2 d S T P . .
C26 C 0.7132(3) 0.4471(5) 0.47485(14) 0.0492(11) Uani 1 1 d . . . . .
H26 H 0.6850 0.4795 0.4913 0.059 Uiso 1 1 calc R . . . .
C27 C 0.7679(3) 0.5134(5) 0.46728(15) 0.0602(14) Uani 1 1 d . . . . .
H27 H 0.7763 0.5899 0.4787 0.072 Uiso 1 1 calc R . . . .
C28 C 0.8094(3) 0.4671(5) 0.44317(16) 0.0587(13) Uani 1 1 d . . . . .
H28 H 0.8462 0.5114 0.4383 0.070 Uiso 1 1 calc R . . . .
C29 C 0.7963(3) 0.3532(5) 0.42600(16) 0.0559(12) Uani 1 1 d . . . . .
H29 H 0.8242 0.3213 0.4093 0.067 Uiso 1 1 calc R . . . .
C30 C 0.7420(2) 0.2869(4) 0.43352(14) 0.0483(11) Uani 1 1 d . . . . .
H30 H 0.7334 0.2106 0.4219 0.058 Uiso 1 1 calc R . . . .
C31 C 0.7005(2) 0.3339(4) 0.45817(13) 0.0454(10) Uani 1 1 d . . . . .
H31 H 0.6642 0.2893 0.4635 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.388(4) . ?
C1 N2 1.370(4) . ?
C1 P1 1.783(3) . ?
C1 U1 2.813(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.534(4) . ?
C2 C4 1.514(5) . ?
C2 N1 1.450(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.535(5) . ?
C5 C7 1.517(4) . ?
C5 N2 1.468(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.411(4) . ?
C8 C13 1.419(4) . ?
C8 P1 1.856(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.527(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(4) . ?
C11 C12 1.380(4) . ?
C11 C17 1.519(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(4) . ?
C13 C20 1.522(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.534(5) . ?
C14 C16 1.533(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.524(4) . ?
C17 C19 1.530(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C21 1.533(5) . ?
C20 C22 1.519(6) . ?
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 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 P2 1.784(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 P2 1.777(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 P2 1.771(4) . ?
N1 U1 2.291(2) . ?
N2 U1 2.326(2) . ?
O1 P2 1.519(2) . ?
O1 U1 2.318(2) . ?
U1 C1 2.812(3) 2_655 ?
U1 N1 2.291(2) 2_655 ?
U1 N2 2.326(2) 2_655 ?
U1 O1 2.318(2) 2_655 ?
C26 H26 0.9300 . ?
C26 C27 1.389(7) . ?
C26 C31 1.374(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.361(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9300 . ?

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
N1 C1 P1 119.4(2) . . ?
N1 C1 U1 54.01(14) . . ?
N2 C1 N1 109.0(2) . . ?
N2 C1 P1 131.5(2) . . ?
N2 C1 U1 55.40(14) . . ?
P1 C1 U1 169.74(14) . . ?
C3 C2 H2 108.9 . . ?
C4 C2 H2 108.9 . . ?
C4 C2 C3 109.9(3) . . ?
N1 C2 H2 108.9 . . ?
N1 C2 C3 107.9(2) . . ?
N1 C2 C4 112.3(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5 108.6 . . ?
C7 C5 H5 108.6 . . ?
C7 C5 C6 110.8(3) . . ?
N2 C5 H5 108.6 . . ?
N2 C5 C6 109.8(3) . . ?
N2 C5 C7 110.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 P1 121.5(2) . . ?
C13 C8 P1 119.8(2) . . ?
C8 C9 C14 121.5(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 C14 119.0(3) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C17 119.4(3) . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 C17 122.9(3) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.3(3) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C20 121.9(3) . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 C20 118.4(3) . . ?
C9 C14 H14 107.6 . . ?
C9 C14 C15 114.3(3) . . ?
C9 C14 C16 109.6(3) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 109.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.3 . . ?
C11 C17 C18 114.0(3) . . ?
C11 C17 C19 110.2(3) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 110.3(3) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20 107.5 . . ?
C13 C20 C21 113.1(3) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 C13 111.2(3) . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 109.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
C1 N1 C2 121.9(2) . . ?
C1 N1 U1 96.63(17) . . ?
C2 N1 U1 141.52(18) . . ?
C1 N2 C5 122.7(2) . . ?
C1 N2 U1 95.60(17) . . ?
C5 N2 U1 133.1(2) . . ?
P2 O1 U1 152.24(14) . . ?
C1 P1 C8 105.72(13) . . ?
C24 P2 C23 108.3(2) . . ?
C25 P2 C23 107.63(19) . . ?
C25 P2 C24 108.1(2) . . ?
O1 P2 C23 110.66(15) . . ?
O1 P2 C24 109.58(16) . . ?
O1 P2 C25 112.46(15) . . ?
C1 U1 C1 127.17(12) 2_655 . ?
N1 U1 C1 107.32(8) . 2_655 ?
N1 U1 C1 107.32(8) 2_655 . ?
N1 U1 C1 29.36(8) . . ?
N1 U1 C1 29.36(8) 2_655 2_655 ?
N1 U1 N1 99.66(13) 2_655 . ?
N1 U1 N2 58.21(8) 2_655 2_655 ?
N1 U1 N2 106.72(9) . 2_655 ?
N1 U1 N2 106.72(9) 2_655 . ?
N1 U1 N2 58.21(8) . . ?
N1 U1 O1 152.94(8) 2_655 2_655 ?
N1 U1 O1 152.94(8) . . ?
N1 U1 O1 88.93(8) . 2_655 ?
N1 U1 O1 88.93(8) 2_655 . ?
N2 U1 C1 135.20(9) . 2_655 ?
N2 U1 C1 135.20(9) 2_655 . ?
N2 U1 C1 29.00(8) . . ?
N2 U1 C1 29.01(8) 2_655 2_655 ?
N2 U1 N2 158.63(13) 2_655 . ?
O1 U1 C1 123.58(8) 2_655 2_655 ?
O1 U1 C1 123.58(8) . . ?
O1 U1 C1 92.76(8) . 2_655 ?
O1 U1 C1 92.76(8) 2_655 . ?
O1 U1 N2 94.76(8) . . ?
O1 U1 N2 94.76(8) 2_655 2_655 ?
O1 U1 N2 99.65(9) . 2_655 ?
O1 U1 N2 99.65(9) 2_655 . ?
O1 U1 O1 94.97(12) . 2_655 ?
C27 C26 H26 119.9 . . ?
C31 C26 H26 119.9 . . ?
C31 C26 C27 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 119.7(5) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?

_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 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound14
_database_code_depnum_ccdc_archive 'CCDC 2043095'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H83 N O P2 U'
_chemical_formula_sum            'C49 H83 N O P2 U'
_chemical_formula_weight         1002.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3562(7)
_cell_length_b                   13.6804(7)
_cell_length_c                   17.5534(9)
_cell_angle_alpha                71.805(5)
_cell_angle_beta                 79.054(5)
_cell_angle_gamma                89.350(4)
_cell_volume                     2540.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13216
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.7950
_cell_measurement_theta_min      3.9340
_shelx_estimated_absorpt_T_max   0.244
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    9.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20383
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.025
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  -2.00   1.00    1.00    --  -41.49 -19.00-180.00  118
  2  ω   -116.00 -42.00   1.00    1.00    --  -41.49 -37.00 120.00   74
  3  ω    -84.00 -12.00   1.00    1.00    --  -41.49 125.00 -90.00   72
  4  ω     23.00  49.00   1.00    1.00    --   41.49-125.00  90.00   26
  5  ω     39.00  93.00   1.00    1.00    --   41.49-125.00-180.00   54
  6  ω     94.00 137.00   1.00    1.00    --  104.69 -77.00 -60.00   43
  7  ω     25.00  81.00   1.00    1.00    --  104.69 -94.00-120.00   56
  8  ω     34.00 131.00   1.00    1.00    --  104.69 -45.00-120.00   97
  9  ω     89.00 175.00   1.00    1.00    --  104.69  45.00  90.00   86
 10  ω    149.00 178.00   1.00    1.00    --  104.69  98.00 -75.00   29
 11  ω     95.00 120.00   1.00    1.00    --  104.69 125.00 -60.00   25
 12  ω    145.00 177.00   1.00    1.00    --  104.69 125.00 -60.00   32
 13  ω     95.00 151.00   1.00    1.00    --  104.69  45.00  60.00   56
 14  ω     96.00 144.00   1.00    1.00    --  104.69 125.00 150.00   48
 15  ω     36.00  63.00   1.00    1.00    --  104.69-125.00 -60.00   27
 16  ω     72.00 150.00   1.00    1.00    --  104.69  77.00 120.00   78
 17  ω     75.00 118.00   1.00    1.00    --  104.69-125.00 -60.00   43
 18  ω     44.00 133.00   1.00    1.00    --  104.69 -30.00  90.00   89
 19  ω     59.00 106.00   1.00    1.00    --  104.69 -94.00 -30.00   47
 20  ω     33.00 118.00   1.00    1.00    --  104.69-125.00 150.00   85
;
_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      -0.0053018000
_diffrn_orient_matrix_UB_12      0.1110042000
_diffrn_orient_matrix_UB_13      -0.0565324000
_diffrn_orient_matrix_UB_21      0.0894929000
_diffrn_orient_matrix_UB_22      -0.0243722000
_diffrn_orient_matrix_UB_23      -0.0686254000
_diffrn_orient_matrix_UB_31      -0.1053688000
_diffrn_orient_matrix_UB_32      -0.0342713000
_diffrn_orient_matrix_UB_33      -0.0311817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9510
_reflns_number_total             9733
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.618
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.040
_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)+(0.0443P)²+0.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_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:
 C38(H38), C41(H41), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C34(H34), C36(H36)
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), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6696(3) 0.7712(2) 0.48893(18) 0.0140(6) Uani 1 1 d . . . . .
C2 C 0.6307(3) 0.6681(2) 0.53703(19) 0.0142(6) Uani 1 1 d . . . . .
H2 H 0.6683 0.6094 0.5313 0.017 Uiso 1 1 calc R . . . .
C3 C 0.5251(3) 0.6689(3) 0.5953(2) 0.0150(6) Uani 1 1 d . . . . .
C4 C 0.5024(3) 0.7736(2) 0.58521(19) 0.0139(6) Uani 1 1 d . . . . .
H4 H 0.4404 0.7976 0.6165 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5898(3) 0.8358(2) 0.51947(19) 0.0146(6) Uani 1 1 d . . . . .
H5 H 0.5938 0.9074 0.4998 0.018 Uiso 1 1 calc R . . . .
C6 C 0.7619(3) 0.7991(3) 0.40844(19) 0.0178(7) Uani 1 1 d . . . . .
C7 C 0.7152(4) 0.7495(3) 0.3518(2) 0.0265(8) Uani 1 1 d . . . . .
H7A H 0.7119 0.6758 0.3753 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.7683 0.7696 0.2994 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.6363 0.7720 0.3454 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.7754(3) 0.9163(3) 0.3661(2) 0.0228(7) Uani 1 1 d . . . . .
H8A H 0.6987 0.9421 0.3568 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.8307 0.9312 0.3147 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.8054 0.9487 0.4003 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.8845(3) 0.7573(3) 0.4215(2) 0.0202(7) Uani 1 1 d . . . . .
H9A H 0.9148 0.7875 0.4570 0.030 Uiso 1 1 calc GR . . . .
H9B H 0.9393 0.7745 0.3698 0.030 Uiso 1 1 calc GR . . . .
H9C H 0.8764 0.6838 0.4460 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.4415(3) 0.5764(3) 0.6473(2) 0.0168(6) Uani 1 1 d . . . . .
C11 C 0.4058(4) 0.5749(3) 0.7362(2) 0.0296(8) Uani 1 1 d . . . . .
H11A H 0.4755 0.5653 0.7607 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.3474 0.5193 0.7658 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.3721 0.6390 0.7379 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.5002(3) 0.4750(3) 0.6466(2) 0.0215(7) Uani 1 1 d . . . . .
H12A H 0.5163 0.4715 0.5919 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.4468 0.4180 0.6815 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.5740 0.4721 0.6661 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.3276(3) 0.5828(3) 0.6102(2) 0.0259(8) Uani 1 1 d . . . . .
H13A H 0.2891 0.6454 0.6110 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.2734 0.5249 0.6417 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.3495 0.5822 0.5548 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.8013(3) 0.9529(2) 0.61850(19) 0.0142(6) Uani 1 1 d . . . . .
C15 C 0.8161(3) 0.8974(2) 0.69890(19) 0.0125(6) Uani 1 1 d . . . . .
H15 H 0.7751 0.9088 0.7463 0.015 Uiso 1 1 calc R . . . .
C16 C 0.9026(3) 0.8222(3) 0.6965(2) 0.0137(6) Uani 1 1 d . . . . .
C17 C 0.9387(3) 0.8290(2) 0.61343(19) 0.0146(6) Uani 1 1 d . . . . .
H17 H 0.9936 0.7878 0.5932 0.017 Uiso 1 1 calc R . . . .
C18 C 0.8776(3) 0.9094(2) 0.56565(19) 0.0138(6) Uani 1 1 d . . . . .
H18 H 0.8864 0.9299 0.5090 0.017 Uiso 1 1 calc R . . . .
C19 C 0.7297(3) 1.0498(2) 0.5964(2) 0.0167(6) Uani 1 1 d . . . . .
C20 C 0.5966(3) 1.0278(3) 0.6376(2) 0.0192(7) Uani 1 1 d . . . . .
H20A H 0.5631 0.9752 0.6212 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.5540 1.0895 0.6214 0.029 Uiso 1 1 calc GR . . . .
H20C H 0.5894 1.0048 0.6959 0.029 Uiso 1 1 calc GR . . . .
C21 C 0.7396(3) 1.0951(3) 0.5040(2) 0.0221(7) Uani 1 1 d . . . . .
H21A H 0.8227 1.1067 0.4778 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.7007 1.1593 0.4917 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.7015 1.0479 0.4846 0.033 Uiso 1 1 calc GR . . . .
C22 C 0.7829(3) 1.1309(3) 0.6262(3) 0.0267(8) Uani 1 1 d . . . . .
H22A H 0.7789 1.1037 0.6841 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.7379 1.1918 0.6141 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.8652 1.1478 0.5989 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.9567(3) 0.7606(2) 0.76875(19) 0.0151(6) Uani 1 1 d . . . . .
C24 C 1.0309(3) 0.8376(3) 0.7913(2) 0.0209(7) Uani 1 1 d . . . . .
H24A H 1.0950 0.8695 0.7462 0.031 Uiso 1 1 calc GR . . . .
H24B H 1.0637 0.8016 0.8384 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.9800 0.8894 0.8035 0.031 Uiso 1 1 calc GR . . . .
C25 C 1.0392(3) 0.6808(3) 0.7460(2) 0.0241(7) Uani 1 1 d . . . . .
H25A H 0.9947 0.6361 0.7279 0.036 Uiso 1 1 calc GR . . . .
H25B H 1.0698 0.6410 0.7930 0.036 Uiso 1 1 calc GR . . . .
H25C H 1.1048 0.7154 0.7029 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.8591(3) 0.7058(3) 0.8427(2) 0.0219(7) Uani 1 1 d . . . . .
H26A H 0.8089 0.7558 0.8586 0.033 Uiso 1 1 calc GR . . . .
H26B H 0.8958 0.6679 0.8873 0.033 Uiso 1 1 calc GR . . . .
H26C H 0.8112 0.6592 0.8285 0.033 Uiso 1 1 calc GR . . . .
C27 C 0.7827(3) 0.5046(2) 0.73788(19) 0.0124(6) Uani 1 1 d . . . . .
C28 C 0.8741(3) 0.4495(2) 0.68879(19) 0.0145(6) Uani 1 1 d . . . . .
C29 C 0.9314(3) 0.5248(3) 0.6051(2) 0.0225(7) Uani 1 1 d . . . . .
H29A H 0.8699 0.5519 0.5748 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.9864 0.4894 0.5755 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.9740 0.5803 0.6126 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.9751(3) 0.4040(3) 0.7344(2) 0.0171(6) Uani 1 1 d . . . . .
H30A H 1.0108 0.4564 0.7500 0.026 Uiso 1 1 calc GR . . . .
H30B H 1.0351 0.3795 0.6993 0.026 Uiso 1 1 calc GR . . . .
H30C H 0.9424 0.3479 0.7825 0.026 Uiso 1 1 calc GR . . . .
C31 C 0.8088(3) 0.3611(3) 0.6742(2) 0.0225(7) Uani 1 1 d . . . . .
H31A H 0.7739 0.3118 0.7259 0.034 Uiso 1 1 calc GR . . . .
H31B H 0.8651 0.3281 0.6432 0.034 Uiso 1 1 calc GR . . . .
H31C H 0.7466 0.3881 0.6445 0.034 Uiso 1 1 calc GR . . . .
C32 C 0.7272(3) 0.3174(2) 0.88555(18) 0.0127(6) Uani 1 1 d . . . . .
C33 C 0.8163(3) 0.2861(2) 0.93347(18) 0.0125(6) Uani 1 1 d . . . . .
C34 C 0.8223(3) 0.1817(2) 0.97690(19) 0.0147(6) Uani 1 1 d . . . . .
H34 H 0.8821 0.1619 1.0074 0.018 Uiso 1 1 calc R . . . .
C35 C 0.7417(3) 0.1069(2) 0.97573(19) 0.0142(6) Uani 1 1 d . . . . .
C36 C 0.6531(3) 0.1388(2) 0.9301(2) 0.0154(6) Uani 1 1 d . . . . .
H36 H 0.5979 0.0896 0.9293 0.018 Uiso 1 1 calc R . . . .
C37 C 0.6434(3) 0.2417(2) 0.88539(18) 0.0140(6) Uani 1 1 d . . . . .
C38 C 0.9041(3) 0.3658(2) 0.93953(19) 0.0139(6) Uani 1 1 d . . . . .
H38 H 0.9093 0.4259 0.8905 0.017 Uiso 1 1 calc R . . . .
C39 C 0.8559(3) 0.4016(3) 1.0135(2) 0.0201(7) Uani 1 1 d . . . . .
H39A H 0.7797 0.4314 1.0081 0.030 Uiso 1 1 calc GR . . . .
H39B H 0.9116 0.4521 1.0162 0.030 Uiso 1 1 calc GR . . . .
H39C H 0.8461 0.3437 1.0626 0.030 Uiso 1 1 calc GR . . . .
C40 C 1.0319(3) 0.3280(3) 0.9418(2) 0.0198(7) Uani 1 1 d . . . . .
H40A H 1.0337 0.2805 0.9949 0.030 Uiso 1 1 calc GR . . . .
H40B H 1.0869 0.3857 0.9307 0.030 Uiso 1 1 calc GR . . . .
H40C H 1.0546 0.2942 0.9012 0.030 Uiso 1 1 calc GR . . . .
C41 C 0.7507(3) -0.0078(3) 1.0176(2) 0.0197(7) Uani 1 1 d . . . . .
H41 H 0.6699 -0.0398 1.0285 0.024 Uiso 1 1 calc R . . . .
C42 C 0.8304(4) -0.0543(3) 0.9586(3) 0.0343(9) Uani 1 1 d . . . . .
H42A H 0.8044 -0.0341 0.9072 0.051 Uiso 1 1 calc GR . . . .
H42B H 0.8246 -0.1281 0.9812 0.051 Uiso 1 1 calc GR . . . .
H42C H 0.9123 -0.0299 0.9503 0.051 Uiso 1 1 calc GR . . . .
C43 C 0.7910(4) -0.0353(3) 1.0994(3) 0.0338(10) Uani 1 1 d . . . . .
H43A H 0.8725 -0.0099 1.0908 0.051 Uiso 1 1 calc GR . . . .
H43B H 0.7860 -0.1088 1.1240 0.051 Uiso 1 1 calc GR . . . .
H43C H 0.7400 -0.0046 1.1349 0.051 Uiso 1 1 calc GR . . . .
C44 C 0.5424(3) 0.2699(3) 0.8380(2) 0.0178(7) Uani 1 1 d . . . . .
H44 H 0.5679 0.3349 0.7941 0.021 Uiso 1 1 calc R . . . .
C45 C 0.5163(3) 0.1911(3) 0.7977(2) 0.0252(8) Uani 1 1 d . . . . .
H45A H 0.5897 0.1769 0.7666 0.038 Uiso 1 1 calc GR . . . .
H45B H 0.4610 0.2180 0.7621 0.038 Uiso 1 1 calc GR . . . .
H45C H 0.4819 0.1287 0.8391 0.038 Uiso 1 1 calc GR . . . .
C46 C 0.4278(3) 0.2893(3) 0.8926(2) 0.0229(7) Uani 1 1 d . . . . .
H46A H 0.4021 0.2278 0.9376 0.034 Uiso 1 1 calc GR . . . .
H46B H 0.3657 0.3082 0.8612 0.034 Uiso 1 1 calc GR . . . .
H46C H 0.4440 0.3442 0.9130 0.034 Uiso 1 1 calc GR . . . .
C47 C 0.4792(3) 0.6463(3) 0.9158(2) 0.0251(8) Uani 1 1 d . . . . .
H47A H 0.4297 0.6513 0.9652 0.038 Uiso 1 1 calc GR . . . .
H47B H 0.5569 0.6246 0.9261 0.038 Uiso 1 1 calc GR . . . .
H47C H 0.4424 0.5969 0.8977 0.038 Uiso 1 1 calc GR . . . .
C48 C 0.3495(3) 0.8108(3) 0.8209(2) 0.0249(8) Uani 1 1 d . . . . .
H48A H 0.3117 0.7621 0.8027 0.037 Uiso 1 1 calc GR . . . .
H48B H 0.3576 0.8772 0.7798 0.037 Uiso 1 1 calc GR . . . .
H48C H 0.3012 0.8152 0.8708 0.037 Uiso 1 1 calc GR . . . .
C49 C 0.5515(3) 0.8588(3) 0.8801(2) 0.0239(7) Uani 1 1 d . . . . .
H49A H 0.4979 0.8577 0.9298 0.036 Uiso 1 1 calc GR . . . .
H49B H 0.5575 0.9269 0.8415 0.036 Uiso 1 1 calc GR . . . .
H49C H 0.6295 0.8398 0.8916 0.036 Uiso 1 1 calc GR . . . .
N1 N 0.7600(2) 0.6021(2) 0.70048(16) 0.0128(5) Uani 1 1 d . . . . .
O1 O 0.5740(2) 0.76724(18) 0.75974(13) 0.0164(4) Uani 1 1 d . . . . .
P1 P 0.70138(7) 0.45669(6) 0.83827(5) 0.01237(15) Uani 1 1 d . . . . .
P2 P 0.49498(7) 0.76948(7) 0.83830(5) 0.01595(16) Uani 1 1 d . . . . .
U1 U 0.70968(2) 0.74882(2) 0.64803(2) 0.00849(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.423(4) . ?
C1 C5 1.408(5) . ?
C1 C6 1.533(4) . ?
C1 U1 2.837(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.423(5) . ?
C2 U1 2.802(3) . ?
C3 C4 1.414(5) . ?
C3 C10 1.520(5) . ?
C3 U1 2.805(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.419(4) . ?
C4 U1 2.758(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.795(3) . ?
C6 C7 1.536(4) . ?
C6 C8 1.538(5) . ?
C6 C9 1.530(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 1.530(5) . ?
C10 C12 1.534(5) . ?
C10 C13 1.545(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.419(4) . ?
C14 C18 1.412(5) . ?
C14 C19 1.531(4) . ?
C14 U1 2.846(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.420(4) . ?
C15 U1 2.827(3) . ?
C16 C17 1.410(5) . ?
C16 C23 1.521(4) . ?
C16 U1 2.796(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.422(4) . ?
C17 U1 2.718(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.760(3) . ?
C19 C20 1.536(5) . ?
C19 C21 1.526(5) . ?
C19 C22 1.538(5) . ?
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 1.544(4) . ?
C23 C25 1.528(5) . ?
C23 C26 1.530(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 1.561(4) . ?
C27 N1 1.337(4) . ?
C27 P1 1.750(3) . ?
C28 C29 1.533(4) . ?
C28 C30 1.538(4) . ?
C28 C31 1.537(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.415(4) . ?
C32 C37 1.416(4) . ?
C32 P1 1.870(3) . ?
C33 C34 1.401(4) . ?
C33 C38 1.528(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(5) . ?
C35 C36 1.386(4) . ?
C35 C41 1.523(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(4) . ?
C37 C44 1.519(4) . ?
C38 H38 0.9800 . ?
C38 C39 1.532(5) . ?
C38 C40 1.538(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.529(5) . ?
C41 C43 1.523(5) . ?
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 1.520(5) . ?
C44 C46 1.536(5) . ?
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 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 P2 1.791(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 P2 1.790(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 P2 1.789(4) . ?
N1 U1 2.054(3) . ?
O1 P2 1.505(2) . ?
O1 U1 2.331(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 123.5(3) . . ?
C2 C1 U1 74.03(17) . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 C6 128.3(3) . . ?
C5 C1 U1 73.89(17) . . ?
C6 C1 U1 128.11(19) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 U1 76.74(17) . . ?
C3 C2 C1 109.4(3) . . ?
C3 C2 H2 125.3 . . ?
C3 C2 U1 75.42(18) . . ?
U1 C2 H2 114.6 . . ?
C2 C3 C10 126.3(3) . . ?
C2 C3 U1 75.18(18) . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 C10 126.4(3) . . ?
C4 C3 U1 73.44(18) . . ?
C10 C3 U1 124.7(2) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 U1 77.12(18) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 76.65(17) . . ?
U1 C4 H4 112.9 . . ?
C1 C5 C4 108.7(3) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 U1 77.16(17) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 U1 73.75(17) . . ?
U1 C5 H5 115.5 . . ?
C1 C6 C7 107.4(3) . . ?
C1 C6 C8 111.3(3) . . ?
C7 C6 C8 108.2(3) . . ?
C9 C6 C1 111.7(3) . . ?
C9 C6 C7 108.5(3) . . ?
C9 C6 C8 109.6(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 111.9(3) . . ?
C3 C10 C12 111.2(3) . . ?
C3 C10 C13 107.7(3) . . ?
C11 C10 C12 108.1(3) . . ?
C11 C10 C13 109.3(3) . . ?
C12 C10 C13 108.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 124.6(3) . . ?
C15 C14 U1 74.76(17) . . ?
C18 C14 C15 106.3(3) . . ?
C18 C14 C19 128.5(3) . . ?
C18 C14 U1 72.03(17) . . ?
C19 C14 U1 124.99(19) . . ?
C14 C15 H15 124.9 . . ?
C14 C15 C16 110.1(3) . . ?
C14 C15 U1 76.27(17) . . ?
C16 C15 H15 124.9 . . ?
C16 C15 U1 74.18(18) . . ?
U1 C15 H15 116.4 . . ?
C15 C16 C23 124.8(3) . . ?
C15 C16 U1 76.57(17) . . ?
C17 C16 C15 106.2(3) . . ?
C17 C16 C23 128.3(3) . . ?
C17 C16 U1 72.13(18) . . ?
C23 C16 U1 123.8(2) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 C18 108.8(3) . . ?
C16 C17 U1 78.27(18) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 U1 76.57(17) . . ?
U1 C17 H17 112.0 . . ?
C14 C18 C17 108.6(3) . . ?
C14 C18 H18 125.7 . . ?
C14 C18 U1 78.84(18) . . ?
C17 C18 H18 125.7 . . ?
C17 C18 U1 73.34(17) . . ?
U1 C18 H18 114.3 . . ?
C14 C19 C20 111.5(3) . . ?
C14 C19 C22 108.1(3) . . ?
C20 C19 C22 108.7(3) . . ?
C21 C19 C14 111.4(3) . . ?
C21 C19 C20 109.1(3) . . ?
C21 C19 C22 107.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 107.2(3) . . ?
C16 C23 C25 110.7(3) . . ?
C16 C23 C26 111.4(3) . . ?
C25 C23 C24 109.2(3) . . ?
C25 C23 C26 109.1(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 129.1(2) . . ?
N1 C27 C28 118.1(3) . . ?
N1 C27 P1 112.8(2) . . ?
C29 C28 C27 110.6(3) . . ?
C29 C28 C30 108.3(3) . . ?
C29 C28 C31 107.9(3) . . ?
C30 C28 C27 112.0(2) . . ?
C31 C28 C27 109.8(3) . . ?
C31 C28 C30 108.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.4(3) . . ?
C33 C32 P1 121.5(2) . . ?
C37 C32 P1 119.3(2) . . ?
C32 C33 C38 120.3(3) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 C38 119.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.0(3) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C41 123.3(3) . . ?
C36 C35 C34 117.7(3) . . ?
C36 C35 C41 118.9(3) . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C32 C37 C44 121.4(3) . . ?
C36 C37 C32 119.4(3) . . ?
C36 C37 C44 119.2(3) . . ?
C33 C38 H38 107.3 . . ?
C33 C38 C39 110.4(3) . . ?
C33 C38 C40 113.4(3) . . ?
C39 C38 H38 107.3 . . ?
C39 C38 C40 110.8(3) . . ?
C40 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41 106.8 . . ?
C35 C41 C42 109.6(3) . . ?
C35 C41 C43 115.1(3) . . ?
C42 C41 H41 106.8 . . ?
C43 C41 H41 106.8 . . ?
C43 C41 C42 111.3(3) . . ?
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 . . ?
C37 C44 H44 107.2 . . ?
C37 C44 C45 113.4(3) . . ?
C37 C44 C46 110.9(3) . . ?
C45 C44 H44 107.2 . . ?
C45 C44 C46 110.6(3) . . ?
C46 C44 H44 107.2 . . ?
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 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P2 C47 H47A 109.5 . . ?
P2 C47 H47B 109.5 . . ?
P2 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P2 C48 H48A 109.5 . . ?
P2 C48 H48B 109.5 . . ?
P2 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 . . ?
C27 N1 U1 175.0(2) . . ?
P2 O1 U1 172.93(15) . . ?
C27 P1 C32 111.38(15) . . ?
C48 P2 C47 109.25(18) . . ?
C49 P2 C47 106.64(18) . . ?
C49 P2 C48 105.72(18) . . ?
O1 P2 C47 112.04(16) . . ?
O1 P2 C48 110.23(15) . . ?
O1 P2 C49 112.69(15) . . ?
C1 U1 C14 98.36(9) . . ?
C2 U1 C1 29.22(9) . . ?
C2 U1 C3 29.40(9) . . ?
C2 U1 C14 127.58(9) . . ?
C2 U1 C15 156.24(9) . . ?
C3 U1 C1 48.61(9) . . ?
C3 U1 C14 132.94(9) . . ?
C3 U1 C15 153.67(9) . . ?
C4 U1 C1 48.46(9) . . ?
C4 U1 C2 48.24(9) . . ?
C4 U1 C3 29.43(9) . . ?
C4 U1 C5 29.60(9) . . ?
C4 U1 C14 104.80(9) . . ?
C4 U1 C15 124.79(9) . . ?
C4 U1 C16 152.94(9) . . ?
C4 U1 C18 112.10(9) . . ?
C5 U1 C1 28.95(9) . . ?
C5 U1 C2 47.90(9) . . ?
C5 U1 C3 48.52(9) . . ?
C5 U1 C14 85.85(9) . . ?
C5 U1 C15 113.13(9) . . ?
C5 U1 C16 132.11(9) . . ?
C15 U1 C1 127.08(9) . . ?
C15 U1 C14 28.97(9) . . ?
C16 U1 C1 129.93(9) . . ?
C16 U1 C2 147.75(10) . . ?
C16 U1 C3 176.83(9) . . ?
C16 U1 C14 48.71(9) . . ?
C16 U1 C15 29.25(9) . . ?
C17 U1 C1 101.16(9) . . ?
C17 U1 C2 119.27(9) . . ?
C17 U1 C3 148.12(10) . . ?
C17 U1 C4 140.89(9) . . ?
C17 U1 C5 111.64(9) . . ?
C17 U1 C14 48.80(9) . . ?
C17 U1 C15 48.12(9) . . ?
C17 U1 C16 29.59(9) . . ?
C17 U1 C18 30.09(9) . . ?
C18 U1 C1 83.42(9) . . ?
C18 U1 C2 110.13(9) . . ?
C18 U1 C3 130.59(9) . . ?
C18 U1 C5 84.45(9) . . ?
C18 U1 C14 29.12(9) . . ?
C18 U1 C15 47.82(9) . . ?
C18 U1 C16 48.98(9) . . ?
N1 U1 C1 109.84(10) . . ?
N1 U1 C2 85.45(10) . . ?
N1 U1 C3 90.17(10) . . ?
N1 U1 C4 118.78(10) . . ?
N1 U1 C5 133.21(10) . . ?
N1 U1 C14 136.43(9) . . ?
N1 U1 C15 112.77(9) . . ?
N1 U1 C16 87.91(10) . . ?
N1 U1 C17 92.47(10) . . ?
N1 U1 C18 121.52(10) . . ?
N1 U1 O1 99.10(9) . . ?
O1 U1 C1 128.18(9) . . ?
O1 U1 C2 120.26(9) . . ?
O1 U1 C3 90.86(9) . . ?
O1 U1 C4 80.10(9) . . ?
O1 U1 C5 101.93(9) . . ?
O1 U1 C14 87.88(9) . . ?
O1 U1 C15 73.49(8) . . ?
O1 U1 C16 91.94(9) . . ?
O1 U1 C17 119.96(9) . . ?
O1 U1 C18 116.68(9) . . ?

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 -2.6(3) . . . . ?
C1 C2 C3 C10 167.6(3) . . . . ?
C1 C2 C3 U1 -70.0(2) . . . . ?
C2 C1 C5 C4 -0.4(3) . . . . ?
C2 C1 C5 U1 67.3(2) . . . . ?
C2 C1 C6 C7 55.6(4) . . . . ?
C2 C1 C6 C8 173.9(3) . . . . ?
C2 C1 C6 C9 -63.2(4) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C4 U1 -68.5(2) . . . . ?
C2 C3 C10 C11 135.8(3) . . . . ?
C2 C3 C10 C12 14.7(4) . . . . ?
C2 C3 C10 C13 -104.1(4) . . . . ?
C3 C4 C5 C1 -1.3(3) . . . . ?
C3 C4 C5 U1 -71.2(2) . . . . ?
C4 C3 C10 C11 -55.9(4) . . . . ?
C4 C3 C10 C12 -176.9(3) . . . . ?
C4 C3 C10 C13 64.3(4) . . . . ?
C5 C1 C2 C3 1.9(3) . . . . ?
C5 C1 C2 U1 -67.2(2) . . . . ?
C5 C1 C6 C7 -108.8(4) . . . . ?
C5 C1 C6 C8 9.4(4) . . . . ?
C5 C1 C6 C9 132.4(3) . . . . ?
C6 C1 C2 C3 -165.4(3) . . . . ?
C6 C1 C2 U1 125.5(3) . . . . ?
C6 C1 C5 C4 166.1(3) . . . . ?
C6 C1 C5 U1 -126.2(3) . . . . ?
C10 C3 C4 C5 -167.9(3) . . . . ?
C10 C3 C4 U1 121.2(3) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C14 C15 C16 C23 169.4(3) . . . . ?
C14 C15 C16 U1 -68.5(2) . . . . ?
C15 C14 C18 C17 -0.5(3) . . . . ?
C15 C14 C18 U1 67.5(2) . . . . ?
C15 C14 C19 C20 -62.2(4) . . . . ?
C15 C14 C19 C21 175.6(3) . . . . ?
C15 C14 C19 C22 57.2(4) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C15 C16 C17 U1 -69.7(2) . . . . ?
C15 C16 C23 C24 -65.3(4) . . . . ?
C15 C16 C23 C25 175.6(3) . . . . ?
C15 C16 C23 C26 53.9(4) . . . . ?
C16 C17 C18 C14 -0.7(4) . . . . ?
C16 C17 C18 U1 -72.4(2) . . . . ?
C17 C16 C23 C24 104.1(4) . . . . ?
C17 C16 C23 C25 -15.0(5) . . . . ?
C17 C16 C23 C26 -136.6(3) . . . . ?
C18 C14 C15 C16 1.5(3) . . . . ?
C18 C14 C15 U1 -65.6(2) . . . . ?
C18 C14 C19 C20 127.5(3) . . . . ?
C18 C14 C19 C21 5.3(4) . . . . ?
C18 C14 C19 C22 -113.1(4) . . . . ?
C19 C14 C15 C16 -170.6(3) . . . . ?
C19 C14 C15 U1 122.3(3) . . . . ?
C19 C14 C18 C17 171.2(3) . . . . ?
C19 C14 C18 U1 -120.8(3) . . . . ?
C23 C16 C17 C18 -169.4(3) . . . . ?
C23 C16 C17 U1 119.4(3) . . . . ?
C28 C27 P1 C32 -3.9(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C32 C33 C38 C39 92.3(3) . . . . ?
C32 C33 C38 C40 -142.7(3) . . . . ?
C32 C37 C44 C45 142.0(3) . . . . ?
C32 C37 C44 C46 -92.9(4) . . . . ?
C33 C32 C37 C36 -1.9(5) . . . . ?
C33 C32 C37 C44 177.7(3) . . . . ?
C33 C32 P1 C27 94.0(3) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C33 C34 C35 C41 175.8(3) . . . . ?
C34 C33 C38 C39 -86.3(4) . . . . ?
C34 C33 C38 C40 38.6(4) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C34 C35 C41 C42 -88.6(4) . . . . ?
C34 C35 C41 C43 37.7(5) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C35 C36 C37 C44 -179.2(3) . . . . ?
C36 C35 C41 C42 87.5(4) . . . . ?
C36 C35 C41 C43 -146.1(3) . . . . ?
C36 C37 C44 C45 -38.4(4) . . . . ?
C36 C37 C44 C46 86.8(4) . . . . ?
C37 C32 C33 C34 2.2(5) . . . . ?
C37 C32 C33 C38 -176.5(3) . . . . ?
C37 C32 P1 C27 -96.9(3) . . . . ?
C38 C33 C34 C35 177.6(3) . . . . ?
C41 C35 C36 C37 -175.7(3) . . . . ?
N1 C27 C28 C29 5.1(4) . . . . ?
N1 C27 C28 C30 126.0(3) . . . . ?
N1 C27 C28 C31 -113.8(3) . . . . ?
N1 C27 P1 C32 175.8(2) . . . . ?
P1 C27 C28 C29 -175.1(2) . . . . ?
P1 C27 C28 C30 -54.2(4) . . . . ?
P1 C27 C28 C31 65.9(3) . . . . ?
P1 C32 C33 C34 171.4(2) . . . . ?
P1 C32 C33 C38 -7.3(4) . . . . ?
P1 C32 C37 C36 -171.3(2) . . . . ?
P1 C32 C37 C44 8.3(4) . . . . ?
U1 C1 C2 C3 69.1(2) . . . . ?
U1 C1 C5 C4 -67.7(2) . . . . ?
U1 C1 C6 C7 151.4(2) . . . . ?
U1 C1 C6 C8 -90.4(3) . . . . ?
U1 C1 C6 C9 32.6(4) . . . . ?
U1 C2 C3 C4 67.3(2) . . . . ?
U1 C2 C3 C10 -122.4(3) . . . . ?
U1 C3 C4 C5 70.9(2) . . . . ?
U1 C3 C10 C11 38.7(4) . . . . ?
U1 C3 C10 C12 -82.4(3) . . . . ?
U1 C3 C10 C13 158.8(2) . . . . ?
U1 C4 C5 C1 70.0(2) . . . . ?
U1 C14 C15 C16 67.1(2) . . . . ?
U1 C14 C18 C17 -68.0(2) . . . . ?
U1 C14 C19 C20 33.1(4) . . . . ?
U1 C14 C19 C21 -89.0(3) . . . . ?
U1 C14 C19 C22 152.5(2) . . . . ?
U1 C15 C16 C17 66.6(2) . . . . ?
U1 C15 C16 C23 -122.0(3) . . . . ?
U1 C16 C17 C18 71.3(2) . . . . ?
U1 C16 C23 C24 -162.5(2) . . . . ?
U1 C16 C23 C25 78.4(3) . . . . ?
U1 C16 C23 C26 -43.3(4) . . . . ?
U1 C17 C18 C14 71.7(2) . . . . ?

_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 2.903
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound20
_database_code_depnum_ccdc_archive 'CCDC 2043094'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 N O P2 U'
_chemical_formula_sum            'C44 H74 N O P2 U'
_chemical_formula_weight         933.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.99370(10)
_cell_length_b                   27.2685(2)
_cell_length_c                   15.12480(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.1840(10)
_cell_angle_gamma                90
_cell_volume                     4534.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21559
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9260
_cell_measurement_theta_min      4.3300
_shelx_estimated_absorpt_T_max   0.218
_shelx_estimated_absorpt_T_min   0.170
_exptl_absorpt_coefficient_mu    10.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41652
_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_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30427
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.345
_diffrn_reflns_theta_min         4.336
_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 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  32.00   1.00    1.00    --  -41.49  37.00  60.00   92
  2  ω    -93.00 -67.00   1.00    1.00    --  -41.49 -37.00 120.00   26
  3  ω     47.00  87.00   1.00    1.00    --   41.49-125.00  60.00   40
  4  ω      2.00  70.00   1.00    1.00    --   41.49 -99.00-180.00   68
  5  ω     30.00  56.00   1.00    1.00    --   41.49-125.00 -30.00   26
  6  ω     84.00 128.00   1.00    1.00    --  104.69  77.00 -30.00   44
  7  ω    120.00 146.00   1.00    1.00    --  104.69  45.00-150.00   26
  8  ω     95.00 171.00   1.00    1.00    --  104.69  77.00 -90.00   76
  9  ω     25.00 100.00   1.00    1.00    --  104.69 -94.00-180.00   75
 10  ω     61.00 124.00   1.00    1.00    --  104.69 -61.00-150.00   63
 11  ω     94.00 175.00   1.00    1.00    --  104.69 125.00-180.00   81
 12  ω     89.00 115.00   1.00    1.00    --  104.69  45.00-150.00   26
 13  ω     82.00 127.00   1.00    1.00    --  104.69  45.00 -90.00   45
 14  ω     -1.00  30.00   1.00    1.00    --  -41.74  57.00 150.00   31
 15  ω    -58.00  30.00   1.00    1.00    --  -41.74  57.00 -90.00   88
 16  ω    -69.00 -41.00   1.00    1.00    --  -41.74  57.00 150.00   28
 17  ω   -110.00 -71.00   1.00    1.00    --  -41.74 -57.00 120.00   39
 18  ω     89.00 132.00   1.00    1.00    --  104.69 -30.00 -30.00   43
 19  ω     59.00 105.00   1.00    1.00    --  104.69-111.00   0.00   46
 20  ω     94.00 137.00   1.00    1.00    --  104.69 -77.00   0.00   43
 21  ω     31.00  83.00   1.00    1.00    --  104.69-111.00  30.00   52
 22  ω     35.00  62.00   1.00    1.00    --  104.69 -30.00 -30.00   27
 23  ω     62.00  87.00   1.00    1.00    --  104.69 178.00-120.00   25
 24  ω    108.00 148.00   1.00    1.00    --  104.69 178.00-120.00   40
;
_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      0.1149234000
_diffrn_orient_matrix_UB_12      -0.0288775000
_diffrn_orient_matrix_UB_13      0.0264423000
_diffrn_orient_matrix_UB_21      0.0162611000
_diffrn_orient_matrix_UB_22      0.0332218000
_diffrn_orient_matrix_UB_23      0.0815223000
_diffrn_orient_matrix_UB_31      -0.0785192000
_diffrn_orient_matrix_UB_32      -0.0354185000
_diffrn_orient_matrix_UB_33      0.0550359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8492
_reflns_number_total             8686
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+4.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_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:
 C33(H33), C36(H36), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C29(H29), C31(H31)
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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.7751(3) 0.70145(11) 0.74255(19) 0.0113(6) Uani 1 1 d . . . . .
C2 C 0.7986(3) 0.65052(11) 0.7328(2) 0.0110(6) Uani 1 1 d . . . . .
H2 H 0.8412 0.6363 0.6863 0.013 Uiso 1 1 calc R . . . .
C3 C 0.7470(3) 0.62476(11) 0.80504(19) 0.0126(6) Uani 1 1 d . . . . .
C4 C 0.6862(3) 0.65969(11) 0.8573(2) 0.0141(6) Uani 1 1 d . . . . .
H4 H 0.6418 0.6530 0.9081 0.017 Uiso 1 1 calc R . . . .
C5 C 0.7040(3) 0.70668(11) 0.81941(19) 0.0127(6) Uani 1 1 d . . . . .
H5 H 0.6738 0.7361 0.8416 0.015 Uiso 1 1 calc R . . . .
C6 C 0.8327(3) 0.74317(11) 0.6907(2) 0.0137(6) Uani 1 1 d . . . . .
C7 C 0.7404(3) 0.78329(13) 0.6694(3) 0.0279(8) Uani 1 1 d . . . . .
H7A H 0.6778 0.7702 0.6318 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.7806 0.8098 0.6397 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.7047 0.7951 0.7232 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.8884(3) 0.72500(13) 0.6042(2) 0.0215(7) Uani 1 1 d . . . . .
H8A H 0.9494 0.7008 0.6169 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.9247 0.7521 0.5735 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.8259 0.7107 0.5679 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.9346(3) 0.76475(13) 0.7486(2) 0.0225(7) Uani 1 1 d . . . . .
H9A H 0.9011 0.7758 0.8037 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.9714 0.7919 0.7185 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.9949 0.7400 0.7598 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.7718(3) 0.57157(12) 0.8296(2) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.6601(3) 0.54816(12) 0.8718(2) 0.0195(7) Uani 1 1 d . . . . .
H11A H 0.6377 0.5664 0.9236 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.6784 0.5149 0.8881 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.5938 0.5484 0.8304 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.8762(3) 0.57159(15) 0.8979(3) 0.0342(9) Uani 1 1 d . . . . .
H12A H 0.9481 0.5851 0.8714 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.8920 0.5386 0.9168 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.8534 0.5911 0.9479 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.8076(3) 0.54148(12) 0.7489(3) 0.0265(8) Uani 1 1 d . . . . .
H13A H 0.7431 0.5425 0.7061 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.8221 0.5081 0.7664 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.8803 0.5549 0.7235 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.3522(3) 0.72441(11) 0.67695(19) 0.0111(6) Uani 1 1 d . . . . .
C15 C 0.2952(3) 0.68270(10) 0.71431(18) 0.0092(5) Uani 1 1 d . . . . .
H15 H 0.2435 0.6614 0.6843 0.011 Uiso 1 1 calc R . . . .
C16 C 0.3292(3) 0.67852(10) 0.80456(19) 0.0101(6) Uani 1 1 d . . . . .
C17 C 0.4099(3) 0.71739(11) 0.82260(19) 0.0123(6) Uani 1 1 d . . . . .
H17 H 0.4474 0.7236 0.8766 0.015 Uiso 1 1 calc R . . . .
C18 C 0.4242(3) 0.74542(11) 0.7442(2) 0.0122(6) Uani 1 1 d . . . . .
H18 H 0.4731 0.7731 0.7382 0.015 Uiso 1 1 calc R . . . .
C19 C 0.3217(3) 0.74755(11) 0.5881(2) 0.0147(6) Uani 1 1 d . . . . .
C20 C 0.4311(3) 0.77366(12) 0.5459(2) 0.0198(7) Uani 1 1 d . . . . .
H20A H 0.4640 0.7971 0.5869 0.030 Uiso 1 1 calc GR . . . .
H20B H 0.4052 0.7903 0.4931 0.030 Uiso 1 1 calc GR . . . .
H20C H 0.4924 0.7499 0.5313 0.030 Uiso 1 1 calc GR . . . .
C21 C 0.2230(3) 0.78656(14) 0.6049(2) 0.0269(8) Uani 1 1 d . . . . .
H21A H 0.1530 0.7713 0.6309 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.2002 0.8016 0.5499 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.2542 0.8111 0.6445 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.2723(3) 0.70931(13) 0.5238(2) 0.0239(7) Uani 1 1 d . . . . .
H22A H 0.3289 0.6826 0.5193 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.2612 0.7240 0.4666 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.1957 0.6972 0.5449 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.2740(3) 0.64341(11) 0.87248(18) 0.0104(6) Uani 1 1 d . . . . .
C24 C 0.1707(3) 0.67051(13) 0.9205(2) 0.0212(7) Uani 1 1 d . . . . .
H24A H 0.2028 0.6990 0.9495 0.032 Uiso 1 1 calc GR . . . .
H24B H 0.1349 0.6491 0.9636 0.032 Uiso 1 1 calc GR . . . .
H24C H 0.1098 0.6803 0.8784 0.032 Uiso 1 1 calc GR . . . .
C25 C 0.3690(3) 0.62758(13) 0.9413(2) 0.0213(7) Uani 1 1 d . . . . .
H25A H 0.4340 0.6105 0.9123 0.032 Uiso 1 1 calc GR . . . .
H25B H 0.3316 0.6063 0.9838 0.032 Uiso 1 1 calc GR . . . .
H25C H 0.4008 0.6560 0.9707 0.032 Uiso 1 1 calc GR . . . .
C26 C 0.2228(3) 0.59771(12) 0.8276(2) 0.0195(7) Uani 1 1 d . . . . .
H26A H 0.1554 0.6067 0.7905 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.1960 0.5749 0.8717 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.2849 0.5827 0.7922 0.029 Uiso 1 1 calc GR . . . .
C27 C 0.3289(3) 0.50239(10) 0.68034(17) 0.0074(5) Uani 1 1 d . . . . .
C28 C 0.3261(3) 0.46478(10) 0.74534(18) 0.0100(6) Uani 1 1 d . . . . .
C29 C 0.2173(3) 0.43924(10) 0.75991(19) 0.0122(6) Uani 1 1 d . . . . .
H29 H 0.2167 0.4140 0.8013 0.015 Uiso 1 1 calc R . . . .
C30 C 0.1110(3) 0.45012(11) 0.71509(19) 0.0124(6) Uani 1 1 d . . . . .
C31 C 0.1132(3) 0.48850(10) 0.65508(18) 0.0101(6) Uani 1 1 d . . . . .
H31 H 0.0416 0.4970 0.6260 0.012 Uiso 1 1 calc R . . . .
C32 C 0.2190(3) 0.51484(10) 0.63676(18) 0.0089(5) Uani 1 1 d . . . . .
C33 C 0.4318(3) 0.45418(11) 0.80732(19) 0.0133(6) Uani 1 1 d . . . . .
H33 H 0.5032 0.4717 0.7849 0.016 Uiso 1 1 calc R . . . .
C34 C 0.4027(3) 0.47468(14) 0.8984(2) 0.0262(8) Uani 1 1 d . . . . .
H34A H 0.3892 0.5094 0.8941 0.039 Uiso 1 1 calc GR . . . .
H34B H 0.4698 0.4685 0.9377 0.039 Uiso 1 1 calc GR . . . .
H34C H 0.3309 0.4591 0.9209 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.4653(4) 0.40010(13) 0.8154(3) 0.0286(8) Uani 1 1 d . . . . .
H35A H 0.3986 0.3824 0.8410 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.5359 0.3968 0.8525 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.4825 0.3871 0.7579 0.043 Uiso 1 1 calc GR . . . .
C36 C -0.0058(3) 0.42092(11) 0.7286(2) 0.0157(6) Uani 1 1 d . . . . .
H36 H -0.0732 0.4408 0.7057 0.019 Uiso 1 1 calc R . . . .
C37 C -0.0322(4) 0.41030(15) 0.8259(2) 0.0301(8) Uani 1 1 d . . . . .
H37A H 0.0300 0.3893 0.8494 0.045 Uiso 1 1 calc GR . . . .
H37B H -0.1098 0.3944 0.8309 0.045 Uiso 1 1 calc GR . . . .
H37C H -0.0335 0.4405 0.8584 0.045 Uiso 1 1 calc GR . . . .
C38 C -0.0026(3) 0.37350(12) 0.6747(3) 0.0238(7) Uani 1 1 d . . . . .
H38A H 0.0124 0.3811 0.6137 0.036 Uiso 1 1 calc GR . . . .
H38B H -0.0793 0.3569 0.6798 0.036 Uiso 1 1 calc GR . . . .
H38C H 0.0611 0.3527 0.6967 0.036 Uiso 1 1 calc GR . . . .
C39 C 0.2126(3) 0.55635(10) 0.56929(18) 0.0098(6) Uani 1 1 d . . . . .
H39 H 0.2810 0.5785 0.5809 0.012 Uiso 1 1 calc R . . . .
C40 C 0.2261(3) 0.53687(12) 0.47469(19) 0.0158(6) Uani 1 1 d . . . . .
H40A H 0.3027 0.5203 0.4691 0.024 Uiso 1 1 calc GR . . . .
H40B H 0.2229 0.5638 0.4338 0.024 Uiso 1 1 calc GR . . . .
H40C H 0.1612 0.5144 0.4620 0.024 Uiso 1 1 calc GR . . . .
C41 C 0.0952(3) 0.58647(11) 0.5762(2) 0.0157(6) Uani 1 1 d . . . . .
H41A H 0.0279 0.5673 0.5550 0.024 Uiso 1 1 calc GR . . . .
H41B H 0.1026 0.6156 0.5411 0.024 Uiso 1 1 calc GR . . . .
H41C H 0.0816 0.5953 0.6368 0.024 Uiso 1 1 calc GR . . . .
C42 C 0.7413(3) 0.59733(11) 0.4993(2) 0.0179(6) Uani 1 1 d . . . . .
H42A H 0.7145 0.5751 0.5444 0.027 Uiso 1 1 calc GR . . . .
H42B H 0.8143 0.6135 0.5185 0.027 Uiso 1 1 calc GR . . . .
H42C H 0.7573 0.5794 0.4459 0.027 Uiso 1 1 calc GR . . . .
C43 C 0.4976(3) 0.60919(12) 0.4369(2) 0.0188(7) Uani 1 1 d . . . . .
H43A H 0.5238 0.5864 0.3926 0.028 Uiso 1 1 calc GR . . . .
H43B H 0.4409 0.6319 0.4112 0.028 Uiso 1 1 calc GR . . . .
H43C H 0.4589 0.5917 0.4842 0.028 Uiso 1 1 calc GR . . . .
C44 C 0.6782(3) 0.68149(11) 0.39298(19) 0.0150(6) Uani 1 1 d . . . . .
H44A H 0.7514 0.6976 0.4118 0.023 Uiso 1 1 calc GR . . . .
H44B H 0.6169 0.7056 0.3802 0.023 Uiso 1 1 calc GR . . . .
H44C H 0.6943 0.6626 0.3408 0.023 Uiso 1 1 calc GR . . . .
N1 N 0.4926(2) 0.58657(9) 0.68322(16) 0.0109(5) Uani 1 1 d . . . . .
O1 O 0.59521(19) 0.67085(8) 0.56167(13) 0.0111(4) Uani 1 1 d . . . . .
P1 P 0.47406(7) 0.53059(3) 0.64239(5) 0.01715(17) Uani 1 1 d . . . . .
P2 P 0.62593(7) 0.64184(3) 0.47894(4) 0.00892(14) Uani 1 1 d . . . . .
U1 U 0.54126(2) 0.65643(2) 0.71043(2) 0.00548(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.420(4) . ?
C1 C5 1.410(4) . ?
C1 C6 1.520(4) . ?
C1 U1 2.889(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(4) . ?
C2 U1 2.853(3) . ?
C3 C4 1.408(4) . ?
C3 C10 1.522(4) . ?
C3 U1 2.809(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(4) . ?
C4 U1 2.731(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.789(3) . ?
C6 C7 1.526(5) . ?
C6 C8 1.529(4) . ?
C6 C9 1.537(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.526(4) . ?
C10 C12 1.541(5) . ?
C10 C13 1.523(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 1.417(4) . ?
C14 C18 1.409(4) . ?
C14 C19 1.521(4) . ?
C14 U1 2.829(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(4) . ?
C15 U1 2.799(3) . ?
C16 C17 1.408(4) . ?
C16 C23 1.531(4) . ?
C16 U1 2.801(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(4) . ?
C17 U1 2.783(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.795(3) . ?
C19 C20 1.538(4) . ?
C19 C21 1.542(4) . ?
C19 C22 1.525(5) . ?
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 1.540(4) . ?
C23 C25 1.534(4) . ?
C23 C26 1.526(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.421(4) . ?
C27 C32 1.415(4) . ?
C27 P1 1.864(3) . ?
C28 C29 1.402(4) . ?
C28 C33 1.518(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C30 C31 1.386(4) . ?
C30 C36 1.526(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(4) . ?
C32 C39 1.526(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.522(4) . ?
C33 C35 1.525(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.528(5) . ?
C36 C38 1.529(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.534(4) . ?
C39 C41 1.534(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 P2 1.781(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 P2 1.784(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 P2 1.787(3) . ?
N1 P1 1.659(2) . ?
N1 U1 2.021(2) . ?
O1 P2 1.519(2) . ?
O1 U1 2.3616(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 127.0(3) . . ?
C2 C1 U1 74.28(17) . . ?
C5 C1 C2 106.6(3) . . ?
C5 C1 C6 125.6(3) . . ?
C5 C1 U1 71.70(16) . . ?
C6 C1 U1 127.07(19) . . ?
C1 C2 H2 125.4 . . ?
C1 C2 U1 77.08(17) . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 H2 125.4 . . ?
C3 C2 U1 73.76(17) . . ?
U1 C2 H2 115.8 . . ?
C2 C3 C10 126.0(3) . . ?
C2 C3 U1 77.22(17) . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 C10 126.4(3) . . ?
C4 C3 U1 72.23(18) . . ?
C10 C3 U1 124.1(2) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 U1 78.37(18) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 77.39(18) . . ?
U1 C4 H4 111.1 . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 H5 125.7 . . ?
C1 C5 U1 79.60(17) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 U1 72.87(17) . . ?
U1 C5 H5 114.0 . . ?
C1 C6 C7 111.6(3) . . ?
C1 C6 C8 111.5(3) . . ?
C1 C6 C9 107.3(2) . . ?
C7 C6 C8 108.6(3) . . ?
C7 C6 C9 109.2(3) . . ?
C8 C6 C9 108.6(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 110.9(3) . . ?
C3 C10 C12 107.2(3) . . ?
C3 C10 C13 111.4(3) . . ?
C11 C10 C12 108.5(3) . . ?
C13 C10 C11 108.7(3) . . ?
C13 C10 C12 110.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 126.1(3) . . ?
C15 C14 U1 74.23(16) . . ?
C18 C14 C15 106.7(3) . . ?
C18 C14 C19 126.2(3) . . ?
C18 C14 U1 74.12(17) . . ?
C19 C14 U1 126.12(18) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 C16 109.4(3) . . ?
C14 C15 U1 76.61(17) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 75.42(16) . . ?
U1 C15 H15 114.7 . . ?
C15 C16 C23 126.3(3) . . ?
C15 C16 U1 75.24(16) . . ?
C17 C16 C15 106.8(2) . . ?
C17 C16 C23 126.3(3) . . ?
C17 C16 U1 74.66(16) . . ?
C23 C16 U1 122.60(18) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 U1 76.13(16) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 75.71(16) . . ?
U1 C17 H17 114.6 . . ?
C14 C18 C17 108.7(3) . . ?
C14 C18 H18 125.7 . . ?
C14 C18 U1 76.87(17) . . ?
C17 C18 H18 125.7 . . ?
C17 C18 U1 74.79(16) . . ?
U1 C18 H18 114.8 . . ?
C14 C19 C20 112.9(3) . . ?
C14 C19 C21 107.1(3) . . ?
C14 C19 C22 110.9(2) . . ?
C20 C19 C21 107.5(3) . . ?
C22 C19 C20 109.2(3) . . ?
C22 C19 C21 109.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 108.1(2) . . ?
C16 C23 C25 111.2(3) . . ?
C25 C23 C24 108.5(3) . . ?
C26 C23 C16 111.0(2) . . ?
C26 C23 C24 109.3(3) . . ?
C26 C23 C25 108.7(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 122.1(2) . . ?
C32 C27 C28 118.3(3) . . ?
C32 C27 P1 119.2(2) . . ?
C27 C28 C33 123.1(3) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 C33 117.4(3) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.5(3) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C31 117.9(3) . . ?
C29 C30 C36 122.2(3) . . ?
C31 C30 C36 119.9(3) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.3(3) . . ?
C32 C31 H31 118.9 . . ?
C27 C32 C39 121.8(2) . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 C39 118.5(3) . . ?
C28 C33 H33 107.8 . . ?
C28 C33 C34 109.1(3) . . ?
C28 C33 C35 114.7(3) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 109.5(3) . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36 107.4 . . ?
C30 C36 C37 113.0(3) . . ?
C30 C36 C38 110.4(3) . . ?
C37 C36 H36 107.4 . . ?
C37 C36 C38 111.0(3) . . ?
C38 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39 107.7 . . ?
C32 C39 C40 111.2(2) . . ?
C32 C39 C41 112.9(2) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C41 C39 C40 109.4(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C44 H44A 109.5 . . ?
P2 C44 H44B 109.5 . . ?
P2 C44 H44C 109.5 . . ?
P1 N1 U1 167.25(15) . . ?
P2 O1 U1 139.04(12) . . ?
N1 P1 C27 111.66(12) . . ?
C42 P2 C43 106.47(16) . . ?
C42 P2 C44 107.92(15) . . ?
C43 P2 C44 107.34(15) . . ?
O1 P2 C42 111.86(13) . . ?
O1 P2 C43 112.08(14) . . ?
O1 P2 C44 110.91(13) . . ?
C2 U1 C1 28.64(8) . . ?
C3 U1 C1 47.94(9) . . ?
C3 U1 C2 29.02(8) . . ?
C3 U1 C14 151.94(9) . . ?
C4 U1 C1 48.14(9) . . ?
C4 U1 C2 47.91(9) . . ?
C4 U1 C3 29.40(9) . . ?
C4 U1 C5 29.73(9) . . ?
C4 U1 C14 123.41(9) . . ?
C4 U1 C15 122.41(9) . . ?
C4 U1 C16 93.67(9) . . ?
C4 U1 C17 77.72(9) . . ?
C4 U1 C18 95.21(9) . . ?
C5 U1 C1 28.70(8) . . ?
C5 U1 C2 47.44(9) . . ?
C5 U1 C3 48.38(9) . . ?
C5 U1 C14 104.68(9) . . ?
C5 U1 C15 118.69(9) . . ?
C5 U1 C16 97.32(8) . . ?
C5 U1 C18 76.12(9) . . ?
C14 U1 C1 113.86(8) . . ?
C14 U1 C2 141.80(8) . . ?
C15 U1 C1 138.36(8) . . ?
C15 U1 C2 165.95(8) . . ?
C15 U1 C3 147.64(8) . . ?
C15 U1 C14 29.15(8) . . ?
C15 U1 C16 29.35(8) . . ?
C16 U1 C1 124.39(8) . . ?
C16 U1 C2 141.14(9) . . ?
C16 U1 C3 118.51(8) . . ?
C16 U1 C14 48.55(8) . . ?
C17 U1 C1 96.14(9) . . ?
C17 U1 C2 118.55(9) . . ?
C17 U1 C3 106.96(9) . . ?
C17 U1 C5 71.30(9) . . ?
C17 U1 C14 48.35(8) . . ?
C17 U1 C15 47.99(8) . . ?
C17 U1 C16 29.22(8) . . ?
C17 U1 C18 29.50(9) . . ?
C18 U1 C1 90.59(9) . . ?
C18 U1 C2 118.97(9) . . ?
C18 U1 C3 122.98(9) . . ?
C18 U1 C14 29.01(9) . . ?
C18 U1 C15 47.81(8) . . ?
C18 U1 C16 48.39(8) . . ?
N1 U1 C1 132.07(9) . . ?
N1 U1 C2 103.47(9) . . ?
N1 U1 C3 91.51(10) . . ?
N1 U1 C4 110.48(9) . . ?
N1 U1 C5 138.82(10) . . ?
N1 U1 C14 112.78(9) . . ?
N1 U1 C15 89.43(9) . . ?
N1 U1 C16 94.92(9) . . ?
N1 U1 C17 123.34(9) . . ?
N1 U1 C18 137.22(9) . . ?
N1 U1 O1 91.73(8) . . ?
O1 U1 C1 82.15(8) . . ?
O1 U1 C2 82.54(8) . . ?
O1 U1 C3 109.41(8) . . ?
O1 U1 C4 128.45(9) . . ?
O1 U1 C5 108.59(8) . . ?
O1 U1 C14 84.66(8) . . ?
O1 U1 C15 102.89(8) . . ?
O1 U1 C16 131.33(8) . . ?
O1 U1 C17 127.87(8) . . ?
O1 U1 C18 98.44(8) . . ?

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(3) . . . . ?
C1 C2 C3 C10 -167.3(3) . . . . ?
C1 C2 C3 U1 69.6(2) . . . . ?
C2 C1 C5 C4 1.2(3) . . . . ?
C2 C1 C5 U1 -66.6(2) . . . . ?
C2 C1 C6 C7 141.2(3) . . . . ?
C2 C1 C6 C8 19.5(4) . . . . ?
C2 C1 C6 C9 -99.2(4) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 U1 70.2(2) . . . . ?
C2 C3 C10 C11 -148.4(3) . . . . ?
C2 C3 C10 C12 93.2(4) . . . . ?
C2 C3 C10 C13 -27.2(4) . . . . ?
C3 C4 C5 C1 0.6(4) . . . . ?
C3 C4 C5 U1 73.0(2) . . . . ?
C4 C3 C10 C11 43.2(4) . . . . ?
C4 C3 C10 C12 -75.1(4) . . . . ?
C4 C3 C10 C13 164.4(3) . . . . ?
C5 C1 C2 C3 -2.5(3) . . . . ?
C5 C1 C2 U1 64.9(2) . . . . ?
C5 C1 C6 C7 -50.4(4) . . . . ?
C5 C1 C6 C8 -172.0(3) . . . . ?
C5 C1 C6 C9 69.2(4) . . . . ?
C6 C1 C2 C3 167.7(3) . . . . ?
C6 C1 C2 U1 -124.9(3) . . . . ?
C6 C1 C5 C4 -169.2(3) . . . . ?
C6 C1 C5 U1 123.0(3) . . . . ?
C10 C3 C4 C5 168.0(3) . . . . ?
C10 C3 C4 U1 -119.7(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C14 C15 C16 C23 170.4(3) . . . . ?
C14 C15 C16 U1 -69.8(2) . . . . ?
C15 C14 C18 C17 -1.0(3) . . . . ?
C15 C14 C18 U1 67.7(2) . . . . ?
C15 C14 C19 C20 -151.7(3) . . . . ?
C15 C14 C19 C21 90.2(4) . . . . ?
C15 C14 C19 C22 -28.8(4) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C15 C16 C17 U1 -68.96(19) . . . . ?
C15 C16 C23 C24 -92.9(3) . . . . ?
C15 C16 C23 C25 148.1(3) . . . . ?
C15 C16 C23 C26 27.0(4) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
C16 C17 C18 U1 -69.8(2) . . . . ?
C17 C16 C23 C24 77.1(4) . . . . ?
C17 C16 C23 C25 -41.9(4) . . . . ?
C17 C16 C23 C26 -163.0(3) . . . . ?
C18 C14 C15 C16 1.4(3) . . . . ?
C18 C14 C15 U1 -67.6(2) . . . . ?
C18 C14 C19 C20 41.5(4) . . . . ?
C18 C14 C19 C21 -76.6(4) . . . . ?
C18 C14 C19 C22 164.5(3) . . . . ?
C19 C14 C15 C16 -167.5(3) . . . . ?
C19 C14 C15 U1 123.5(3) . . . . ?
C19 C14 C18 C17 167.8(3) . . . . ?
C19 C14 C18 U1 -123.5(3) . . . . ?
C23 C16 C17 C18 -171.0(3) . . . . ?
C23 C16 C17 U1 119.4(3) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C27 C28 C33 C34 103.8(3) . . . . ?
C27 C28 C33 C35 -133.0(3) . . . . ?
C27 C32 C39 C40 95.5(3) . . . . ?
C27 C32 C39 C41 -141.1(3) . . . . ?
C28 C27 C32 C31 -3.3(4) . . . . ?
C28 C27 C32 C39 177.1(2) . . . . ?
C28 C27 P1 N1 -105.7(2) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C28 C29 C30 C36 177.6(3) . . . . ?
C29 C28 C33 C34 -69.7(3) . . . . ?
C29 C28 C33 C35 53.5(4) . . . . ?
C29 C30 C31 C32 2.3(4) . . . . ?
C29 C30 C36 C37 44.2(4) . . . . ?
C29 C30 C36 C38 -80.8(4) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C30 C31 C32 C39 179.7(3) . . . . ?
C31 C30 C36 C37 -136.9(3) . . . . ?
C31 C30 C36 C38 98.1(3) . . . . ?
C31 C32 C39 C40 -84.2(3) . . . . ?
C31 C32 C39 C41 39.3(3) . . . . ?
C32 C27 C28 C29 4.2(4) . . . . ?
C32 C27 C28 C33 -169.1(3) . . . . ?
C32 C27 P1 N1 81.2(2) . . . . ?
C33 C28 C29 C30 171.8(3) . . . . ?
C36 C30 C31 C32 -176.7(3) . . . . ?
P1 C27 C28 C29 -169.0(2) . . . . ?
P1 C27 C28 C33 17.7(4) . . . . ?
P1 C27 C32 C31 170.1(2) . . . . ?
P1 C27 C32 C39 -9.6(3) . . . . ?
U1 C1 C2 C3 -67.4(2) . . . . ?
U1 C1 C5 C4 67.8(2) . . . . ?
U1 C1 C6 C7 42.9(4) . . . . ?
U1 C1 C6 C8 -78.8(3) . . . . ?
U1 C1 C6 C9 162.5(2) . . . . ?
U1 C2 C3 C4 -66.7(2) . . . . ?
U1 C2 C3 C10 123.1(3) . . . . ?
U1 C3 C4 C5 -72.3(2) . . . . ?
U1 C3 C10 C11 -49.1(3) . . . . ?
U1 C3 C10 C12 -167.5(2) . . . . ?
U1 C3 C10 C13 72.1(3) . . . . ?
U1 C4 C5 C1 -72.4(2) . . . . ?
U1 C14 C15 C16 69.0(2) . . . . ?
U1 C14 C18 C17 -68.7(2) . . . . ?
U1 C14 C19 C20 -55.0(3) . . . . ?
U1 C14 C19 C21 -173.2(2) . . . . ?
U1 C14 C19 C22 67.9(3) . . . . ?
U1 C15 C16 C17 68.6(2) . . . . ?
U1 C15 C16 C23 -119.8(3) . . . . ?
U1 C16 C17 C18 69.5(2) . . . . ?
U1 C16 C23 C24 171.7(2) . . . . ?
U1 C16 C23 C25 52.7(3) . . . . ?
U1 C16 C23 C26 -68.5(3) . . . . ?
U1 C17 C18 C14 70.1(2) . . . . ?
U1 N1 P1 C27 -160.0(7) . . . . ?
U1 O1 P2 C42 -51.5(2) . . . . ?
U1 O1 P2 C43 68.0(2) . . . . ?
U1 O1 P2 C44 -172.07(18) . . . . ?

_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 1.812
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound17
_database_code_depnum_ccdc_archive 'CCDC 2043096'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5459(3)
_cell_length_b                   16.1110(5)
_cell_length_c                   17.2548(3)
_cell_angle_alpha                97.179(2)
_cell_angle_beta                 100.999(2)
_cell_angle_gamma                104.742(3)
_cell_volume                     2736.20(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10248
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9350
_cell_measurement_theta_min      4.2510
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.261
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9532
_reflns_number_total             10479
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         3.386
_refine_diff_density_min         -3.510
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound18
_database_code_depnum_ccdc_archive 'CCDC 2043093'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H85 N O P2 U'
_chemical_formula_sum            'C51 H85 N O P2 U'
_chemical_formula_weight         1028.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7517(3)
_cell_length_b                   13.6494(3)
_cell_length_c                   18.3973(4)
_cell_angle_alpha                102.128(2)
_cell_angle_beta                 96.594(2)
_cell_angle_gamma                108.988(2)
_cell_volume                     2674.04(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13731
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1260
_cell_measurement_theta_min      4.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.381
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  26.00   1.00    1.00    --  -41.49  57.00  30.00   94
  2  ω    -69.00  32.00   1.00    1.00    --  -41.49  57.00 150.00  101
  3  ω    -80.00 -51.00   1.00    1.00    --  -41.49-161.00  26.00   29
  4  ω   -114.00 -19.00   1.00    1.00    --  -41.49 -57.00-120.00   95
  5  ω     39.00  98.00   1.00    1.00    --   41.49-125.00-150.00   59
  6  ω      5.00  33.00   1.00    1.00    --   41.49 -99.00-180.00   28
  7  ω     82.00 171.00   1.00    1.00    --  107.19  45.00  60.00   89
  8  ω     36.00  62.00   1.00    1.00    --  107.19 -94.00-120.00   26
  9  ω     31.00 100.00   1.00    1.00    --  107.19 -77.00-180.00   69
 10  ω    136.00 178.00   1.00    1.00    --  107.19  45.00 -90.00   42
 11  ω     80.00 117.00   1.00    1.00    --  107.19-117.00 178.00   37
 12  ω     26.00  52.00   1.00    1.00    --  107.19 -94.00  60.00   26
 13  ω     27.00 109.00   1.00    1.00    --  107.19 -94.00 -90.00   82
 14  ω     32.00 134.00   1.00    1.00    --  107.19 -30.00-120.00  102
 15  ω     56.00 117.00   1.00    1.00    --  107.19 -45.00   0.00   61
 16  ω     45.00 108.00   1.00    1.00    --  107.19 -94.00   0.00   63
 17  ω     33.00  58.00   1.00    1.00    --  107.19 -77.00  30.00   25
 18  ω     75.00 139.00   1.00    1.00    --  107.19 -77.00  30.00   64
 19  ω     32.00 137.00   1.00    1.00    --  107.19 -15.00  90.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0468970000
_diffrn_orient_matrix_UB_12      -0.0478660000
_diffrn_orient_matrix_UB_13      0.0643631000
_diffrn_orient_matrix_UB_21      0.1103302000
_diffrn_orient_matrix_UB_22      0.0869733000
_diffrn_orient_matrix_UB_23      0.0578358000
_diffrn_orient_matrix_UB_31      -0.0750550000
_diffrn_orient_matrix_UB_32      0.0738515000
_diffrn_orient_matrix_UB_33      0.0121720000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9966
_reflns_number_total             10417
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C40(H40), C43(H43), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C36(H36), C38(H38)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2222(3) 0.4102(3) 0.80857(18) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.1227(3) 0.3372(3) 0.75167(19) 0.0182(7) Uani 1 1 d . . . . .
H2 H 0.0914 0.3519 0.7081 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0771(3) 0.2375(3) 0.77052(18) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.1560(3) 0.2498(3) 0.83893(19) 0.0191(7) Uani 1 1 d . . . . .
H4 H 0.1500 0.1970 0.8646 0.023 Uiso 1 1 calc R . . . .
C5 C 0.2455(3) 0.3550(3) 0.86193(18) 0.0197(7) Uani 1 1 d . . . . .
H5 H 0.3084 0.3827 0.9046 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2764(3) 0.5327(3) 0.82113(19) 0.0182(7) Uani 1 1 d . . . . .
C7 C 0.4097(3) 0.5806(3) 0.8631(2) 0.0239(7) Uani 1 1 d . . . . .
H7A H 0.4157 0.5614 0.9103 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.4382 0.6574 0.8729 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.4592 0.5534 0.8325 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.2677(3) 0.5634(3) 0.7460(2) 0.0226(7) Uani 1 1 d . . . . .
H8A H 0.3157 0.5344 0.7151 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.2983 0.6402 0.7557 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.1835 0.5348 0.7199 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.2002(3) 0.5801(3) 0.8706(2) 0.0239(7) Uani 1 1 d . . . . .
H9A H 0.1161 0.5522 0.8445 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.2318 0.6569 0.8803 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2052 0.5607 0.9177 0.036 Uiso 1 1 calc GR . . . .
C10 C -0.0434(3) 0.1462(3) 0.7340(2) 0.0218(7) Uani 1 1 d . . . . .
C11 C -0.1456(3) 0.1797(3) 0.7650(2) 0.0316(9) Uani 1 1 d . . . . .
H11A H -0.1282 0.1968 0.8194 0.047 Uiso 1 1 calc GR . . . .
H11B H -0.2231 0.1216 0.7457 0.047 Uiso 1 1 calc GR . . . .
H11C H -0.1491 0.2415 0.7492 0.047 Uiso 1 1 calc GR . . . .
C12 C -0.0502(4) 0.0402(3) 0.7506(3) 0.0385(10) Uani 1 1 d . . . . .
H12A H 0.0111 0.0172 0.7298 0.058 Uiso 1 1 calc GR . . . .
H12B H -0.1300 -0.0130 0.7279 0.058 Uiso 1 1 calc GR . . . .
H12C H -0.0358 0.0494 0.8044 0.058 Uiso 1 1 calc GR . . . .
C13 C -0.0688(3) 0.1285(3) 0.6477(2) 0.0315(9) Uani 1 1 d . . . . .
H13A H -0.0670 0.1943 0.6360 0.047 Uiso 1 1 calc GR . . . .
H13B H -0.1482 0.0739 0.6261 0.047 Uiso 1 1 calc GR . . . .
H13C H -0.0071 0.1063 0.6268 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.3748(3) 0.0721(2) 0.69095(18) 0.0144(6) Uani 1 1 d . . . . .
C15 C 0.4538(3) 0.1215(2) 0.76323(18) 0.0158(6) Uani 1 1 d . . . . .
H15 H 0.5386 0.1551 0.7716 0.019 Uiso 1 1 calc R . . . .
C16 C 0.3835(3) 0.1117(2) 0.82032(18) 0.0174(7) Uani 1 1 d . . . . .
C17 C 0.2592(3) 0.0589(2) 0.78324(18) 0.0167(6) Uani 1 1 d . . . . .
H17 H 0.1922 0.0427 0.8069 0.020 Uiso 1 1 calc R . . . .
C18 C 0.2539(3) 0.0350(2) 0.70409(18) 0.0153(6) Uani 1 1 d . . . . .
H18 H 0.1828 0.0006 0.6669 0.018 Uiso 1 1 calc R . . . .
C19 C 0.4187(3) 0.0457(3) 0.61720(19) 0.0167(6) Uani 1 1 d . . . . .
C20 C 0.4851(3) -0.0331(3) 0.6240(2) 0.0227(7) Uani 1 1 d . . . . .
H20A H 0.5552 0.0007 0.6649 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.5115 -0.0530 0.5775 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.4301 -0.0961 0.6339 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.3101(3) -0.0079(3) 0.55011(18) 0.0186(7) Uani 1 1 d . . . . .
H21A H 0.2571 -0.0741 0.5571 0.028 Uiso 1 1 calc GR . . . .
H21B H 0.3399 -0.0222 0.5041 0.028 Uiso 1 1 calc GR . . . .
H21C H 0.2652 0.0391 0.5471 0.028 Uiso 1 1 calc GR . . . .
C22 C 0.5094(3) 0.1478(3) 0.60465(19) 0.0198(7) Uani 1 1 d . . . . .
H22A H 0.4698 0.1989 0.6026 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.5358 0.1301 0.5578 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.5792 0.1782 0.6458 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.4315(4) 0.1300(3) 0.90508(19) 0.0252(8) Uani 1 1 d . . . . .
C24 C 0.3983(4) 0.2154(3) 0.9558(2) 0.0325(9) Uani 1 1 d . . . . .
H24A H 0.4368 0.2835 0.9457 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.4263 0.2201 1.0080 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.3108 0.1967 0.9458 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.5726(4) 0.1614(3) 0.9211(2) 0.0345(9) Uani 1 1 d . . . . .
H25A H 0.5938 0.1049 0.8923 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.6015 0.1723 0.9742 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.6099 0.2265 0.9069 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.3760(4) 0.0234(3) 0.9255(2) 0.0400(11) Uani 1 1 d . . . . .
H26A H 0.2885 0.0034 0.9183 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.4091 0.0316 0.9775 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.3958 -0.0314 0.8933 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.6322(3) 0.4454(3) 0.81414(19) 0.0185(7) Uani 1 1 d . . . . .
H27 H 0.6539 0.5157 0.8032 0.022 Uiso 1 1 calc R . . . .
C28 C 0.7228(3) 0.3947(3) 0.78591(19) 0.0191(7) Uani 1 1 d . . . . .
H28A H 0.7046 0.3254 0.7969 0.023 Uiso 1 1 calc R . . . .
H28B H 0.7130 0.3831 0.7313 0.023 Uiso 1 1 calc R . . . .
C29 C 0.8549(3) 0.4657(3) 0.8232(2) 0.0236(7) Uani 1 1 d . . . . .
H29A H 0.8755 0.5328 0.8088 0.028 Uiso 1 1 calc R . . . .
H29B H 0.9098 0.4302 0.8055 0.028 Uiso 1 1 calc R . . . .
C30 C 0.8720(3) 0.4884(3) 0.9092(2) 0.0256(8) Uani 1 1 d . . . . .
H30A H 0.9549 0.5379 0.9322 0.031 Uiso 1 1 calc R . . . .
H30B H 0.8608 0.4222 0.9239 0.031 Uiso 1 1 calc R . . . .
C31 C 0.7798(3) 0.5369(3) 0.9384(2) 0.0261(8) Uani 1 1 d . . . . .
H31A H 0.7891 0.5466 0.9928 0.031 Uiso 1 1 calc R . . . .
H31B H 0.7971 0.6069 0.9287 0.031 Uiso 1 1 calc R . . . .
C32 C 0.6476(3) 0.4647(3) 0.89986(19) 0.0223(7) Uani 1 1 d . . . . .
H32A H 0.6278 0.3966 0.9128 0.027 Uiso 1 1 calc R . . . .
H32B H 0.5915 0.4985 0.9179 0.027 Uiso 1 1 calc R . . . .
C33 C 0.4616(3) 0.3941(2) 0.70680(17) 0.0130(6) Uani 1 1 d . . . . .
C34 C 0.6713(3) 0.5516(2) 0.66480(18) 0.0154(6) Uani 1 1 d . . . . .
C35 C 0.7555(3) 0.5135(2) 0.62986(18) 0.0161(6) Uani 1 1 d . . . . .
C36 C 0.8765(3) 0.5824(2) 0.63771(18) 0.0157(6) Uani 1 1 d . . . . .
H36 H 0.9305 0.5560 0.6143 0.019 Uiso 1 1 calc R . . . .
C37 C 0.9187(3) 0.6896(2) 0.67959(18) 0.0156(6) Uani 1 1 d . . . . .
C38 C 0.8346(3) 0.7260(3) 0.71380(18) 0.0169(6) Uani 1 1 d . . . . .
H38 H 0.8606 0.7973 0.7418 0.020 Uiso 1 1 calc R . . . .
C39 C 0.7133(3) 0.6598(2) 0.70766(18) 0.0158(6) Uani 1 1 d . . . . .
C40 C 0.7160(3) 0.3979(2) 0.58174(19) 0.0175(6) Uani 1 1 d . . . . .
H40 H 0.6462 0.3548 0.5998 0.021 Uiso 1 1 calc R . . . .
C41 C 0.6718(3) 0.3869(3) 0.4982(2) 0.0248(8) Uani 1 1 d . . . . .
H41A H 0.6118 0.4201 0.4935 0.037 Uiso 1 1 calc GR . . . .
H41B H 0.6357 0.3122 0.4714 0.037 Uiso 1 1 calc GR . . . .
H41C H 0.7402 0.4215 0.4770 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.8161(3) 0.3491(3) 0.5899(2) 0.0233(7) Uani 1 1 d . . . . .
H42A H 0.8810 0.3821 0.5657 0.035 Uiso 1 1 calc GR . . . .
H42B H 0.7815 0.2732 0.5664 0.035 Uiso 1 1 calc GR . . . .
H42C H 0.8484 0.3614 0.6427 0.035 Uiso 1 1 calc GR . . . .
C43 C 1.0514(3) 0.7644(3) 0.6935(2) 0.0196(7) Uani 1 1 d . . . . .
H43 H 1.0505 0.8348 0.6899 0.023 Uiso 1 1 calc R . . . .
C44 C 1.1241(3) 0.7308(3) 0.6363(2) 0.0239(7) Uani 1 1 d . . . . .
H44A H 1.1304 0.6636 0.6399 0.036 Uiso 1 1 calc GR . . . .
H44B H 1.2048 0.7846 0.6467 0.036 Uiso 1 1 calc GR . . . .
H44C H 1.0830 0.7231 0.5860 0.036 Uiso 1 1 calc GR . . . .
C45 C 1.1159(3) 0.7787(3) 0.7741(2) 0.0271(8) Uani 1 1 d . . . . .
H45A H 1.0740 0.8077 0.8098 0.041 Uiso 1 1 calc GR . . . .
H45B H 1.1993 0.8271 0.7827 0.041 Uiso 1 1 calc GR . . . .
H45C H 1.1148 0.7104 0.7804 0.041 Uiso 1 1 calc GR . . . .
C46 C 0.6275(3) 0.7065(3) 0.74676(19) 0.0184(7) Uani 1 1 d . . . . .
H46 H 0.5582 0.6460 0.7514 0.022 Uiso 1 1 calc R . . . .
C47 C 0.6877(4) 0.7793(3) 0.8271(2) 0.0292(8) Uani 1 1 d . . . . .
H47A H 0.7210 0.7410 0.8565 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.6274 0.8001 0.8507 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.7525 0.8422 0.8243 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.5754(4) 0.7662(3) 0.6983(2) 0.0292(8) Uani 1 1 d . . . . .
H48A H 0.6412 0.8262 0.6927 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.5183 0.7914 0.7226 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.5341 0.7184 0.6492 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.0558(3) 0.1383(3) 0.4771(2) 0.0242(7) Uani 1 1 d . . . . .
H49A H -0.0133 0.1394 0.5000 0.036 Uiso 1 1 calc GR . . . .
H49B H 0.0612 0.0683 0.4698 0.036 Uiso 1 1 calc GR . . . .
H49C H 0.0455 0.1544 0.4290 0.036 Uiso 1 1 calc GR . . . .
C50 C 0.1714(3) 0.3616(3) 0.5537(2) 0.0217(7) Uani 1 1 d . . . . .
H50A H 0.1522 0.3762 0.5059 0.033 Uiso 1 1 calc GR . . . .
H50B H 0.2450 0.4177 0.5837 0.033 Uiso 1 1 calc GR . . . .
H50C H 0.1049 0.3583 0.5800 0.033 Uiso 1 1 calc GR . . . .
C51 C 0.3094(3) 0.2438(3) 0.48237(19) 0.0227(7) Uani 1 1 d . . . . .
H51A H 0.3167 0.1747 0.4677 0.034 Uiso 1 1 calc GR . . . .
H51B H 0.3864 0.2956 0.5117 0.034 Uiso 1 1 calc GR . . . .
H51C H 0.2874 0.2650 0.4378 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.5065(2) 0.3810(2) 0.77281(15) 0.0150(5) Uani 1 1 d . . . . .
O1 O 0.2208(2) 0.20650(17) 0.61130(12) 0.0167(5) Uani 1 1 d . . . . .
P1 P 0.50400(7) 0.46517(6) 0.64172(5) 0.01571(16) Uani 1 1 d . . . . .
P2 P 0.19357(7) 0.23660(6) 0.53781(4) 0.01575(16) Uani 1 1 d . . . . .
U1 U 0.31550(2) 0.25367(2) 0.74019(2) 0.01115(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.406(4) . ?
C1 C5 1.411(4) . ?
C1 C6 1.537(4) . ?
C1 U1 2.840(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.423(4) . ?
C2 U1 2.858(3) . ?
C3 C4 1.420(4) . ?
C3 C10 1.514(5) . ?
C3 U1 2.867(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(5) . ?
C4 U1 2.752(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.733(3) . ?
C6 C7 1.523(5) . ?
C6 C8 1.528(5) . ?
C6 C9 1.538(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.543(5) . ?
C10 C12 1.520(5) . ?
C10 C13 1.534(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.420(4) . ?
C14 C18 1.412(4) . ?
C14 C19 1.521(4) . ?
C14 U1 2.788(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(5) . ?
C15 U1 2.854(3) . ?
C16 C17 1.413(5) . ?
C16 C23 1.534(4) . ?
C16 U1 2.916(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(4) . ?
C17 U1 2.827(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.744(3) . ?
C19 C20 1.536(4) . ?
C19 C21 1.529(4) . ?
C19 C22 1.535(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.519(5) . ?
C23 C25 1.546(5) . ?
C23 C26 1.532(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.529(4) . ?
C27 C32 1.522(4) . ?
C27 N1 1.466(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.524(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.533(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.532(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N1 1.338(4) . ?
C33 P1 1.713(3) . ?
C33 U1 2.365(3) . ?
C34 C35 1.416(4) . ?
C34 C39 1.412(4) . ?
C34 P1 1.878(3) . ?
C35 C36 1.397(4) . ?
C35 C40 1.527(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(4) . ?
C37 C38 1.396(5) . ?
C37 C43 1.517(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C39 C46 1.527(4) . ?
C40 H40 0.9800 . ?
C40 C41 1.525(4) . ?
C40 C42 1.536(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.519(5) . ?
C43 C45 1.529(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.536(5) . ?
C46 C48 1.529(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 P2 1.792(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 P2 1.778(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.782(4) . ?
N1 U1 2.265(3) . ?
O1 P2 1.523(2) . ?
O1 U1 2.358(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.3(3) . . ?
C2 C1 C6 126.6(3) . . ?
C2 C1 U1 76.42(17) . . ?
C5 C1 C6 124.8(3) . . ?
C5 C1 U1 71.16(17) . . ?
C6 C1 U1 128.3(2) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 110.0(3) . . ?
C1 C2 U1 75.01(17) . . ?
C3 C2 H2 125.0 . . ?
C3 C2 U1 75.96(17) . . ?
U1 C2 H2 115.9 . . ?
C2 C3 C10 126.8(3) . . ?
C2 C3 U1 75.26(18) . . ?
C4 C3 C2 105.5(3) . . ?
C4 C3 C10 126.7(3) . . ?
C4 C3 U1 70.91(18) . . ?
C10 C3 U1 127.1(2) . . ?
C3 C4 H4 125.3 . . ?
C3 C4 U1 79.91(19) . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 H4 125.3 . . ?
C5 C4 U1 74.28(19) . . ?
U1 C4 H4 112.7 . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 H5 126.1 . . ?
C1 C5 U1 79.59(19) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 U1 75.78(18) . . ?
U1 C5 H5 111.2 . . ?
C1 C6 C9 106.7(3) . . ?
C7 C6 C1 112.2(3) . . ?
C7 C6 C8 109.2(3) . . ?
C7 C6 C9 108.2(3) . . ?
C8 C6 C1 111.3(3) . . ?
C8 C6 C9 109.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 107.0(3) . . ?
C3 C10 C12 113.9(3) . . ?
C3 C10 C13 110.9(3) . . ?
C12 C10 C11 108.8(3) . . ?
C12 C10 C13 108.3(3) . . ?
C13 C10 C11 107.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 124.2(3) . . ?
C15 C14 U1 78.00(17) . . ?
C18 C14 C15 106.7(3) . . ?
C18 C14 C19 128.0(3) . . ?
C18 C14 U1 73.46(17) . . ?
C19 C14 U1 123.90(19) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 U1 72.86(16) . . ?
C16 C15 C14 109.4(3) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 78.32(17) . . ?
U1 C15 H15 115.5 . . ?
C15 C16 C17 106.9(3) . . ?
C15 C16 C23 126.9(3) . . ?
C15 C16 U1 73.41(17) . . ?
C17 C16 C23 124.8(3) . . ?
C17 C16 U1 72.27(17) . . ?
C23 C16 U1 130.0(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 U1 79.29(18) . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 72.05(17) . . ?
U1 C17 H17 115.0 . . ?
C14 C18 C17 108.5(3) . . ?
C14 C18 H18 125.7 . . ?
C14 C18 U1 76.98(17) . . ?
C17 C18 H18 125.7 . . ?
C17 C18 U1 78.61(18) . . ?
U1 C18 H18 111.2 . . ?
C14 C19 C20 107.7(3) . . ?
C14 C19 C21 110.8(3) . . ?
C14 C19 C22 110.4(3) . . ?
C21 C19 C20 108.8(3) . . ?
C21 C19 C22 110.4(3) . . ?
C22 C19 C20 108.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C25 110.2(3) . . ?
C24 C23 C16 113.3(3) . . ?
C24 C23 C25 109.0(3) . . ?
C24 C23 C26 108.8(3) . . ?
C26 C23 C16 107.9(3) . . ?
C26 C23 C25 107.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 107.4 . . ?
C32 C27 H27 107.4 . . ?
C32 C27 C28 109.7(3) . . ?
N1 C27 H27 107.4 . . ?
N1 C27 C28 110.9(3) . . ?
N1 C27 C32 113.9(3) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.6(3) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.5(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.9(3) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.4(3) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C27 C32 C31 110.2(3) . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N1 C33 P1 141.5(3) . . ?
N1 C33 U1 69.14(17) . . ?
P1 C33 U1 149.09(17) . . ?
C35 C34 P1 119.6(2) . . ?
C39 C34 C35 118.3(3) . . ?
C39 C34 P1 121.5(2) . . ?
C34 C35 C40 121.1(3) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 C40 118.7(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 117.1(3) . . ?
C36 C37 C43 123.3(3) . . ?
C38 C37 C43 119.5(3) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.7(3) . . ?
C39 C38 H38 118.7 . . ?
C34 C39 C46 121.2(3) . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 C46 119.1(3) . . ?
C35 C40 H40 107.1 . . ?
C35 C40 C42 113.3(3) . . ?
C41 C40 C35 112.1(3) . . ?
C41 C40 H40 107.1 . . ?
C41 C40 C42 109.7(3) . . ?
C42 C40 H40 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 107.2 . . ?
C37 C43 C44 114.6(3) . . ?
C37 C43 C45 110.0(3) . . ?
C44 C43 H43 107.2 . . ?
C44 C43 C45 110.5(3) . . ?
C45 C43 H43 107.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46 107.3 . . ?
C39 C46 C47 113.3(3) . . ?
C39 C46 C48 110.9(3) . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C48 C46 C47 110.5(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
P2 C49 H49A 109.5 . . ?
P2 C49 H49B 109.5 . . ?
P2 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P2 C50 H50A 109.5 . . ?
P2 C50 H50B 109.5 . . ?
P2 C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C51 H51A 109.5 . . ?
P2 C51 H51B 109.5 . . ?
P2 C51 H51C 109.5 . . ?
C27 N1 U1 160.8(2) . . ?
C33 N1 C27 121.8(3) . . ?
C33 N1 U1 77.36(18) . . ?
P2 O1 U1 151.01(13) . . ?
C33 P1 C34 113.06(14) . . ?
C50 P2 C49 106.49(16) . . ?
C50 P2 C51 107.41(17) . . ?
C51 P2 C49 105.08(17) . . ?
O1 P2 C49 110.96(15) . . ?
O1 P2 C50 112.41(15) . . ?
O1 P2 C51 113.95(14) . . ?
C1 U1 C2 28.58(9) . . ?
C1 U1 C3 47.92(9) . . ?
C1 U1 C15 146.68(9) . . ?
C2 U1 C3 28.78(9) . . ?
C4 U1 C1 48.19(9) . . ?
C4 U1 C2 47.52(9) . . ?
C4 U1 C3 29.18(9) . . ?
C4 U1 C14 119.03(10) . . ?
C4 U1 C15 110.93(10) . . ?
C4 U1 C17 71.11(9) . . ?
C5 U1 C1 29.25(9) . . ?
C5 U1 C2 47.83(9) . . ?
C5 U1 C3 48.74(10) . . ?
C5 U1 C4 29.94(10) . . ?
C5 U1 C14 140.06(9) . . ?
C5 U1 C15 118.73(9) . . ?
C5 U1 C17 93.77(10) . . ?
C5 U1 C18 120.22(10) . . ?
C14 U1 C1 167.22(10) . . ?
C14 U1 C2 146.00(10) . . ?
C14 U1 C3 121.76(9) . . ?
C14 U1 C15 29.13(9) . . ?
C14 U1 C17 48.19(9) . . ?
C15 U1 C2 157.44(10) . . ?
C15 U1 C3 129.31(9) . . ?
C17 U1 C1 119.11(9) . . ?
C17 U1 C2 111.26(10) . . ?
C17 U1 C3 82.52(9) . . ?
C17 U1 C15 47.07(9) . . ?
C18 U1 C1 138.95(10) . . ?
C18 U1 C2 118.16(9) . . ?
C18 U1 C3 92.24(9) . . ?
C18 U1 C4 92.92(10) . . ?
C18 U1 C14 29.56(9) . . ?
C18 U1 C15 47.85(9) . . ?
C18 U1 C17 29.34(9) . . ?
C33 U1 C1 86.82(10) . . ?
C33 U1 C2 100.23(10) . . ?
C33 U1 C3 129.00(9) . . ?
C33 U1 C4 133.33(10) . . ?
C33 U1 C5 104.52(10) . . ?
C33 U1 C14 105.61(10) . . ?
C33 U1 C15 101.14(10) . . ?
C33 U1 C17 148.20(10) . . ?
C33 U1 C18 133.59(10) . . ?
N1 U1 C1 89.20(9) . . ?
N1 U1 C2 114.14(9) . . ?
N1 U1 C3 136.59(9) . . ?
N1 U1 C4 119.88(10) . . ?
N1 U1 C5 91.44(10) . . ?
N1 U1 C14 99.51(9) . . ?
N1 U1 C15 80.96(9) . . ?
N1 U1 C17 122.34(9) . . ?
N1 U1 C18 127.48(9) . . ?
N1 U1 C33 33.49(10) . . ?
N1 U1 O1 115.56(9) . . ?
O1 U1 C1 102.92(8) . . ?
O1 U1 C2 79.48(8) . . ?
O1 U1 C3 85.39(9) . . ?
O1 U1 C4 114.19(9) . . ?
O1 U1 C5 127.28(9) . . ?
O1 U1 C14 81.83(8) . . ?
O1 U1 C15 110.06(8) . . ?
O1 U1 C17 105.91(8) . . ?
O1 U1 C18 79.22(8) . . ?
O1 U1 C33 83.56(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -3.1(4) . . . . ?
C1 C2 C3 C10 166.4(3) . . . . ?
C1 C2 C3 U1 -68.0(2) . . . . ?
C2 C1 C5 C4 -2.7(4) . . . . ?
C2 C1 C5 U1 68.5(2) . . . . ?
C2 C1 C6 C7 -156.0(3) . . . . ?
C2 C1 C6 C8 -33.3(4) . . . . ?
C2 C1 C6 C9 85.8(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 U1 -68.0(2) . . . . ?
C2 C3 C10 C11 -76.1(4) . . . . ?
C2 C3 C10 C12 163.7(3) . . . . ?
C2 C3 C10 C13 41.3(4) . . . . ?
C3 C4 C5 C1 0.9(4) . . . . ?
C3 C4 C5 U1 -73.0(2) . . . . ?
C4 C3 C10 C11 91.2(4) . . . . ?
C4 C3 C10 C12 -29.0(5) . . . . ?
C4 C3 C10 C13 -151.4(3) . . . . ?
C5 C1 C2 C3 3.6(4) . . . . ?
C5 C1 C2 U1 -65.0(2) . . . . ?
C5 C1 C6 C7 39.1(4) . . . . ?
C5 C1 C6 C8 161.8(3) . . . . ?
C5 C1 C6 C9 -79.2(4) . . . . ?
C6 C1 C2 C3 -163.4(3) . . . . ?
C6 C1 C2 U1 127.9(3) . . . . ?
C6 C1 C5 C4 164.6(3) . . . . ?
C6 C1 C5 U1 -124.1(3) . . . . ?
C10 C3 C4 C5 -168.2(3) . . . . ?
C10 C3 C4 U1 122.6(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C14 C15 C16 C23 165.1(3) . . . . ?
C14 C15 C16 U1 -67.0(2) . . . . ?
C15 C14 C18 C17 -1.5(3) . . . . ?
C15 C14 C18 U1 71.6(2) . . . . ?
C15 C14 C19 C20 60.7(4) . . . . ?
C15 C14 C19 C21 179.5(3) . . . . ?
C15 C14 C19 C22 -57.9(4) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C15 C16 C17 U1 -65.8(2) . . . . ?
C15 C16 C23 C24 122.2(4) . . . . ?
C15 C16 C23 C25 -0.3(5) . . . . ?
C15 C16 C23 C26 -117.3(4) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
C16 C17 C18 U1 -71.7(2) . . . . ?
C17 C16 C23 C24 -72.9(4) . . . . ?
C17 C16 C23 C25 164.6(3) . . . . ?
C17 C16 C23 C26 47.6(5) . . . . ?
C18 C14 C15 C16 2.1(3) . . . . ?
C18 C14 C15 U1 -68.4(2) . . . . ?
C18 C14 C19 C20 -105.3(3) . . . . ?
C18 C14 C19 C21 13.5(4) . . . . ?
C18 C14 C19 C22 136.1(3) . . . . ?
C19 C14 C15 C16 -166.4(3) . . . . ?
C19 C14 C15 U1 123.0(3) . . . . ?
C19 C14 C18 C17 166.5(3) . . . . ?
C19 C14 C18 U1 -120.4(3) . . . . ?
C23 C16 C17 C18 -166.4(3) . . . . ?
C23 C16 C17 U1 126.8(3) . . . . ?
C27 C28 C29 C30 57.1(4) . . . . ?
C28 C27 C32 C31 57.8(4) . . . . ?
C28 C27 N1 C33 -86.1(3) . . . . ?
C28 C27 N1 U1 87.3(7) . . . . ?
C28 C29 C30 C31 -55.0(4) . . . . ?
C29 C30 C31 C32 55.5(4) . . . . ?
C30 C31 C32 C27 -57.1(4) . . . . ?
C32 C27 C28 C29 -58.5(4) . . . . ?
C32 C27 N1 C33 149.6(3) . . . . ?
C32 C27 N1 U1 -37.0(8) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C34 C35 C40 C41 91.3(4) . . . . ?
C34 C35 C40 C42 -143.7(3) . . . . ?
C34 C39 C46 C47 138.1(3) . . . . ?
C34 C39 C46 C48 -97.0(4) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C34 C39 C46 179.9(3) . . . . ?
C35 C34 P1 C33 96.9(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C35 C36 C37 C43 175.8(3) . . . . ?
C36 C35 C40 C41 -87.3(4) . . . . ?
C36 C35 C40 C42 37.6(4) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C36 C37 C43 C44 22.3(4) . . . . ?
C36 C37 C43 C45 -102.9(4) . . . . ?
C37 C38 C39 C34 -0.6(5) . . . . ?
C37 C38 C39 C46 -179.8(3) . . . . ?
C38 C37 C43 C44 -162.0(3) . . . . ?
C38 C37 C43 C45 72.9(4) . . . . ?
C38 C39 C46 C47 -42.8(4) . . . . ?
C38 C39 C46 C48 82.1(4) . . . . ?
C39 C34 C35 C36 -0.5(4) . . . . ?
C39 C34 C35 C40 -179.1(3) . . . . ?
C39 C34 P1 C33 -92.4(3) . . . . ?
C40 C35 C36 C37 178.8(3) . . . . ?
C43 C37 C38 C39 -175.7(3) . . . . ?
N1 C27 C28 C29 174.8(3) . . . . ?
N1 C27 C32 C31 -177.3(3) . . . . ?
N1 C33 P1 C34 3.9(4) . . . . ?
P1 C33 N1 C27 3.4(5) . . . . ?
P1 C33 N1 U1 -174.4(4) . . . . ?
P1 C34 C35 C36 170.6(2) . . . . ?
P1 C34 C35 C40 -8.0(4) . . . . ?
P1 C34 C39 C38 -170.2(2) . . . . ?
P1 C34 C39 C46 9.0(4) . . . . ?
U1 C1 C2 C3 68.6(2) . . . . ?
U1 C1 C5 C4 -71.3(2) . . . . ?
U1 C1 C6 C7 -53.6(4) . . . . ?
U1 C1 C6 C8 69.0(3) . . . . ?
U1 C1 C6 C9 -171.9(2) . . . . ?
U1 C2 C3 C4 64.9(2) . . . . ?
U1 C2 C3 C10 -125.6(3) . . . . ?
U1 C3 C4 C5 69.3(2) . . . . ?
U1 C3 C10 C11 -175.7(2) . . . . ?
U1 C3 C10 C12 64.1(4) . . . . ?
U1 C3 C10 C13 -58.3(3) . . . . ?
U1 C4 C5 C1 73.9(2) . . . . ?
U1 C14 C15 C16 70.6(2) . . . . ?
U1 C14 C18 C17 -73.1(2) . . . . ?
U1 C14 C19 C20 159.6(2) . . . . ?
U1 C14 C19 C21 -81.6(3) . . . . ?
U1 C14 C19 C22 41.0(3) . . . . ?
U1 C15 C16 C17 65.0(2) . . . . ?
U1 C15 C16 C23 -127.9(3) . . . . ?
U1 C16 C17 C18 66.8(2) . . . . ?
U1 C16 C23 C24 22.8(5) . . . . ?
U1 C16 C23 C25 -99.7(3) . . . . ?
U1 C16 C23 C26 143.3(3) . . . . ?
U1 C17 C18 C14 72.0(2) . . . . ?
U1 C33 N1 C27 177.8(3) . . . . ?
U1 C33 P1 C34 -165.8(3) . . . . ?
U1 O1 P2 C49 -157.2(3) . . . . ?
U1 O1 P2 C50 -38.0(3) . . . . ?
U1 O1 P2 C51 84.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 334.3 49.2 ?
2 0.000 0.500 0.500 15.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.693
_oxdiff_exptl_absorpt_empirical_full_min 0.601
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound19
_database_code_depnum_ccdc_archive 'CCDC 2043092'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H83 N O P2 U'
_chemical_formula_sum            'C53 H83 N O P2 U'
_chemical_formula_weight         1050.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1P1O1U1
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5525(2)
_cell_length_b                   16.8123(2)
_cell_length_c                   21.0005(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.7350(10)
_cell_angle_gamma                90
_cell_volume                     5258.50(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14404
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9340
_cell_measurement_theta_min      4.0840
_shelx_estimated_absorpt_T_max   0.252
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30445
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20189
_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         72.076
_diffrn_reflns_theta_min         3.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -15.00   1.00    1.00    --  -41.49 -57.00  30.00  100
  2  ω    -28.00  -2.00   1.00    1.00    --  -41.49 125.00-120.00   26
  3  ω    -54.00  25.00   1.00    1.00    --  -41.49  37.00-180.00   79
  4  ω     73.00 118.00   1.00    1.00    --  104.69-125.00-150.00   45
  5  ω     40.00 108.00   1.00    1.00    --  104.69 -45.00 -90.00   68
  6  ω    130.00 177.00   1.00    1.00    --  104.69  30.00  90.00   47
  7  ω    102.00 158.00   1.00    1.00    --  104.69 125.00-150.00   56
  8  ω     78.00 167.00   1.00    1.00    --  104.69  30.00  60.00   89
  9  ω     55.00 130.00   1.00    1.00    --  104.69 -45.00  90.00   75
 10  ω     34.00  92.00   1.00    1.00    --  104.69 -30.00  60.00   58
;
_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      0.0998113000
_diffrn_orient_matrix_UB_12      0.0228281000
_diffrn_orient_matrix_UB_13      0.0151071000
_diffrn_orient_matrix_UB_21      0.0155576000
_diffrn_orient_matrix_UB_22      -0.0241080000
_diffrn_orient_matrix_UB_23      0.0732054000
_diffrn_orient_matrix_UB_31      0.0221274000
_diffrn_orient_matrix_UB_32      -0.0854408000
_diffrn_orient_matrix_UB_33      -0.0166797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9584
_reflns_number_total             10088
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.720
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         10088
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+2.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_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. Restrained distances
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C38) = Uanis(C38A) = Uanis(C39) = Uanis(C42)
4. Others
 Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C34(H34), C37(H37), C37(H37A), C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C30(H30), C32(H32),
 C45(H45), C46(H46), C47(H47)
5.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), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C38A(H38D,H38E,H38F), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2288(2) 0.5325(2) 0.56431(15) 0.0092(6) Uani 1 1 d . . . . .
C2 C 0.2291(2) 0.47517(19) 0.51457(15) 0.0087(6) Uani 1 1 d . . . . .
H2 H 0.2752 0.4684 0.4951 0.010 Uiso 1 1 calc R . . . .
C3 C 0.1492(2) 0.4302(2) 0.49900(15) 0.0092(6) Uani 1 1 d . . . . .
C4 C 0.1012(2) 0.4550(2) 0.54331(15) 0.0094(6) Uani 1 1 d . . . . .
H4 H 0.0469 0.4341 0.5458 0.011 Uiso 1 1 calc R . . . .
C5 C 0.1500(2) 0.51726(19) 0.58333(15) 0.0089(6) Uani 1 1 d . . . . .
H5 H 0.1330 0.5438 0.6167 0.011 Uiso 1 1 calc R . . . .
C6 C 0.2850(2) 0.6078(2) 0.57653(17) 0.0107(7) Uani 1 1 d . . . . .
C7 C 0.2372(2) 0.6660(2) 0.52044(17) 0.0166(7) Uani 1 1 d . . . . .
H7A H 0.2336 0.6425 0.4781 0.025 Uiso 1 1 calc GR . . . .
H7B H 0.2705 0.7148 0.5252 0.025 Uiso 1 1 calc GR . . . .
H7C H 0.1777 0.6767 0.5232 0.025 Uiso 1 1 calc GR . . . .
C8 C 0.2904(2) 0.6470(2) 0.64317(17) 0.0141(7) Uani 1 1 d . . . . .
H8A H 0.2309 0.6579 0.6456 0.021 Uiso 1 1 calc GR . . . .
H8B H 0.3235 0.6958 0.6471 0.021 Uiso 1 1 calc GR . . . .
H8C H 0.3202 0.6118 0.6787 0.021 Uiso 1 1 calc GR . . . .
C9 C 0.3804(2) 0.5927(2) 0.57219(17) 0.0127(6) Uani 1 1 d . . . . .
H9A H 0.4112 0.5576 0.6074 0.019 Uiso 1 1 calc GR . . . .
H9B H 0.4122 0.6422 0.5763 0.019 Uiso 1 1 calc GR . . . .
H9C H 0.3774 0.5688 0.5301 0.019 Uiso 1 1 calc GR . . . .
C10 C 0.1138(2) 0.38048(19) 0.43625(17) 0.0121(7) Uani 1 1 d . . . . .
C11 C 0.0701(2) 0.4391(2) 0.37958(16) 0.0149(7) Uani 1 1 d . . . . .
H11A H 0.0220 0.4670 0.3901 0.022 Uiso 1 1 calc GR . . . .
H11B H 0.0467 0.4102 0.3388 0.022 Uiso 1 1 calc GR . . . .
H11C H 0.1142 0.4766 0.3746 0.022 Uiso 1 1 calc GR . . . .
C12 C 0.1890(2) 0.3365(2) 0.41737(16) 0.0162(7) Uani 1 1 d . . . . .
H12A H 0.2314 0.3743 0.4100 0.024 Uiso 1 1 calc GR . . . .
H12B H 0.1640 0.3064 0.3775 0.024 Uiso 1 1 calc GR . . . .
H12C H 0.2188 0.3012 0.4528 0.024 Uiso 1 1 calc GR . . . .
C13 C 0.0421(2) 0.3215(2) 0.44320(17) 0.0192(8) Uani 1 1 d . . . . .
H13A H 0.0684 0.2844 0.4781 0.029 Uiso 1 1 calc GR . . . .
H13B H 0.0186 0.2934 0.4021 0.029 Uiso 1 1 calc GR . . . .
H13C H -0.0055 0.3499 0.4538 0.029 Uiso 1 1 calc GR . . . .
C14 C 0.1202(2) 0.3055(2) 0.68675(16) 0.0119(7) Uani 1 1 d . . . . .
C15 C 0.1151(2) 0.3858(2) 0.70549(18) 0.0129(7) Uani 1 1 d . . . . .
H15 H 0.0656 0.4188 0.6891 0.015 Uiso 1 1 calc R . . . .
C16 C 0.1964(2) 0.4087(2) 0.75287(16) 0.0119(6) Uani 1 1 d . . . . .
C17 C 0.2550(2) 0.3421(2) 0.76030(15) 0.0130(7) Uani 1 1 d . . . . .
H17 H 0.3141 0.3402 0.7872 0.016 Uiso 1 1 calc R . . . .
C18 C 0.2089(2) 0.2797(2) 0.72021(15) 0.0109(6) Uani 1 1 d . . . . .
H18 H 0.2324 0.2297 0.7162 0.013 Uiso 1 1 calc R . . . .
C19 C 0.0402(2) 0.2520(2) 0.65611(17) 0.0161(7) Uani 1 1 d . . . . .
C20 C 0.0601(3) 0.1889(3) 0.6110(2) 0.0281(9) Uani 1 1 d . . . . .
H20A H 0.0754 0.2139 0.5747 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.0080 0.1560 0.5941 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.1095 0.1567 0.6357 0.042 Uiso 1 1 calc GR . . . .
C21 C -0.0424(3) 0.2996(3) 0.6171(2) 0.0301(10) Uani 1 1 d . . . . .
H21A H -0.0572 0.3383 0.6459 0.045 Uiso 1 1 calc GR . . . .
H21B H -0.0923 0.2642 0.6006 0.045 Uiso 1 1 calc GR . . . .
H21C H -0.0294 0.3262 0.5804 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.0169(3) 0.2098(3) 0.71423(19) 0.0266(9) Uani 1 1 d . . . . .
H22A H 0.0670 0.1781 0.7383 0.040 Uiso 1 1 calc GR . . . .
H22B H -0.0345 0.1763 0.6971 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.0038 0.2489 0.7435 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.2062(2) 0.4800(2) 0.79955(16) 0.0142(7) Uani 1 1 d . . . . .
C24 C 0.1288(3) 0.4769(3) 0.83083(18) 0.0230(8) Uani 1 1 d . . . . .
H24A H 0.0728 0.4824 0.7967 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.1351 0.5194 0.8623 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.1299 0.4268 0.8531 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.2948(3) 0.4753(3) 0.85507(18) 0.0249(9) Uani 1 1 d . . . . .
H25A H 0.2967 0.4267 0.8794 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.2992 0.5197 0.8846 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.3440 0.4766 0.8361 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.2026(3) 0.5591(2) 0.76315(19) 0.0282(9) Uani 1 1 d . . . . .
H26A H 0.2522 0.5623 0.7446 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.2062 0.6021 0.7939 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.1473 0.5627 0.7281 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.3908(2) 0.4293(2) 0.68779(14) 0.0076(6) Uani 1 1 d . . . . .
C28 C 0.5761(2) 0.44649(19) 0.77685(16) 0.0093(6) Uani 1 1 d . . . . .
C29 C 0.6040(2) 0.4126(2) 0.84119(16) 0.0105(6) Uani 1 1 d . . . . .
C30 C 0.6942(3) 0.3898(2) 0.86805(18) 0.0151(8) Uani 1 1 d . . . . .
H30 H 0.7120 0.3672 0.9102 0.018 Uiso 1 1 calc R . . . .
C31 C 0.7573(2) 0.3999(2) 0.8340(2) 0.0171(7) Uani 1 1 d . . . . .
C32 C 0.7288(2) 0.4335(2) 0.77057(17) 0.0152(7) Uani 1 1 d . . . . .
H32 H 0.7704 0.4405 0.7469 0.018 Uiso 1 1 calc R . . . .
C33 C 0.6402(2) 0.45673(19) 0.74160(16) 0.0104(6) Uani 1 1 d . . . . .
C34 C 0.5393(2) 0.4025(2) 0.88310(16) 0.0115(6) Uani 1 1 d . . . . .
H34 H 0.4791 0.3962 0.8522 0.014 Uiso 1 1 calc R . . . .
C35 C 0.5379(2) 0.4776(2) 0.92397(17) 0.0175(7) Uani 1 1 d . . . . .
H35A H 0.5958 0.4851 0.9555 0.026 Uiso 1 1 calc GR . . . .
H35B H 0.4934 0.4720 0.9472 0.026 Uiso 1 1 calc GR . . . .
H35C H 0.5238 0.5228 0.8949 0.026 Uiso 1 1 calc GR . . . .
C36 C 0.5572(3) 0.3300(2) 0.92809(18) 0.0210(8) Uani 1 1 d . . . . .
H36A H 0.5645 0.2841 0.9030 0.032 Uiso 1 1 calc GR . . . .
H36B H 0.5076 0.3218 0.9459 0.032 Uiso 1 1 calc GR . . . .
H36C H 0.6110 0.3383 0.9639 0.032 Uiso 1 1 calc GR . . . .
C37 C 0.8546(3) 0.3745(3) 0.8654(2) 0.0273(9) Uani 1 1 d D U . . .
H37 H 0.8586 0.3356 0.9009 0.033 Uiso 0.537(12) 1 calc R . P A 1
H37A H 0.8489 0.3269 0.8908 0.033 Uiso 0.463(12) 1 calc R . P A 2
C38 C 0.9119(5) 0.4493(5) 0.8933(5) 0.0314(6) Uani 0.537(12) 1 d D U P A 1
H38A H 0.9127 0.4842 0.8573 0.047 Uiso 0.537(12) 1 calc GR . P A 1
H38B H 0.9722 0.4334 0.9163 0.047 Uiso 0.537(12) 1 calc GR . P A 1
H38C H 0.8863 0.4766 0.9237 0.047 Uiso 0.537(12) 1 calc GR . P A 1
C38A C 0.9012(6) 0.4335(7) 0.9191(6) 0.0314(6) Uani 0.463(12) 1 d D . P A 2
H38D H 0.9085 0.4833 0.8989 0.047 Uiso 0.463(12) 1 calc GR . P A 2
H38E H 0.9590 0.4131 0.9433 0.047 Uiso 0.463(12) 1 calc GR . P A 2
H38F H 0.8655 0.4414 0.9490 0.047 Uiso 0.463(12) 1 calc GR . P A 2
C39 C 0.9009(3) 0.3443(3) 0.8172(2) 0.0314(6) Uani 1 1 d . U . . .
H39A H 0.8668 0.3013 0.7920 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.9598 0.3256 0.8409 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.9060 0.3864 0.7876 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.6150(2) 0.4967(2) 0.67372(16) 0.0121(7) Uani 1 1 d . . . . .
H40 H 0.5519 0.4842 0.6516 0.015 Uiso 1 1 calc R . . . .
C41 C 0.6228(3) 0.5869(2) 0.68200(18) 0.0209(8) Uani 1 1 d . . . . .
H41A H 0.5846 0.6048 0.7078 0.031 Uiso 1 1 calc GR . . . .
H41B H 0.6047 0.6118 0.6390 0.031 Uiso 1 1 calc GR . . . .
H41C H 0.6839 0.6009 0.7044 0.031 Uiso 1 1 calc GR . . . .
C42 C 0.6699(3) 0.4685(3) 0.6284(2) 0.0314(6) Uani 1 1 d . . . . .
H42A H 0.7301 0.4885 0.6446 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.6431 0.4878 0.5841 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.6711 0.4114 0.6279 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.4681(2) 0.3207(2) 0.64330(16) 0.0104(6) Uani 1 1 d . . . . .
C44 C 0.5080(2) 0.2639(2) 0.69124(16) 0.0118(7) Uani 1 1 d . . . . .
C45 C 0.5771(2) 0.2168(2) 0.68203(18) 0.0170(7) Uani 1 1 d . . . . .
H45 H 0.6033 0.1783 0.7135 0.020 Uiso 1 1 calc R . . . .
C46 C 0.6074(2) 0.2267(2) 0.62615(18) 0.0196(8) Uani 1 1 d . . . . .
H46 H 0.6541 0.1956 0.6206 0.023 Uiso 1 1 calc R . . . .
C47 C 0.5674(2) 0.2830(2) 0.57927(16) 0.0141(7) Uani 1 1 d . . . . .
H47 H 0.5881 0.2898 0.5422 0.017 Uiso 1 1 calc R . . . .
C48 C 0.4969(2) 0.3300(2) 0.58606(16) 0.0113(6) Uani 1 1 d . . . . .
C49 C 0.4763(2) 0.2535(2) 0.75188(16) 0.0144(7) Uani 1 1 d . . . . .
H49A H 0.4858 0.3020 0.7771 0.022 Uiso 1 1 calc GR . . . .
H49B H 0.5094 0.2112 0.7787 0.022 Uiso 1 1 calc GR . . . .
H49C H 0.4135 0.2407 0.7385 0.022 Uiso 1 1 calc GR . . . .
C50 C 0.4508(2) 0.3877(2) 0.53206(18) 0.0147(7) Uani 1 1 d . . . . .
H50A H 0.3883 0.3742 0.5155 0.022 Uiso 1 1 calc GR . . . .
H50B H 0.4780 0.3850 0.4965 0.022 Uiso 1 1 calc GR . . . .
H50C H 0.4566 0.4407 0.5498 0.022 Uiso 1 1 calc GR . . . .
C51 C 0.3629(2) 0.1774(2) 0.52176(18) 0.0186(7) Uani 1 1 d . . . . .
H51A H 0.3724 0.1243 0.5083 0.028 Uiso 1 1 calc GR . . . .
H51B H 0.4169 0.1965 0.5529 0.028 Uiso 1 1 calc GR . . . .
H51C H 0.3470 0.2115 0.4835 0.028 Uiso 1 1 calc GR . . . .
C52 C 0.1836(3) 0.1251(2) 0.5025(2) 0.0211(8) Uani 1 1 d . . . . .
H52A H 0.1620 0.1562 0.4627 0.032 Uiso 1 1 calc GR . . . .
H52B H 0.1359 0.1169 0.5223 0.032 Uiso 1 1 calc GR . . . .
H52C H 0.2046 0.0746 0.4916 0.032 Uiso 1 1 calc GR . . . .
C53 C 0.3113(3) 0.1158(2) 0.63219(19) 0.0166(8) Uani 1 1 d . . . . .
H53A H 0.3171 0.0618 0.6191 0.025 Uiso 1 1 calc GR . . . .
H53B H 0.2683 0.1182 0.6570 0.025 Uiso 1 1 calc GR . . . .
H53C H 0.3684 0.1345 0.6593 0.025 Uiso 1 1 calc GR . . . .
N1 N 0.39284(18) 0.36512(17) 0.64936(13) 0.0091(5) Uani 1 1 d . . . . .
O1 O 0.24640(15) 0.25937(14) 0.57555(11) 0.0124(5) Uani 1 1 d . . . . .
P1 P 0.45891(5) 0.48764(5) 0.74800(4) 0.00932(16) Uani 1 1 d . . . . .
P2 P 0.27428(6) 0.17676(5) 0.55999(4) 0.01097(17) Uani 1 1 d . . . . .
U1 U 0.24428(2) 0.38267(2) 0.63061(2) 0.00588(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.422(4) . ?
C1 C5 1.417(4) . ?
C1 C6 1.519(5) . ?
C1 U1 2.854(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(4) . ?
C2 U1 2.843(3) . ?
C3 C4 1.414(4) . ?
C3 C10 1.523(4) . ?
C3 U1 2.848(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(4) . ?
C4 U1 2.728(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.723(3) . ?
C6 C7 1.546(5) . ?
C6 C8 1.526(5) . ?
C6 C9 1.533(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 1.544(5) . ?
C10 C12 1.529(5) . ?
C10 C13 1.530(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 1.414(5) . ?
C14 C18 1.423(4) . ?
C14 C19 1.521(5) . ?
C14 U1 2.847(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(5) . ?
C15 U1 2.886(4) . ?
C16 C17 1.425(5) . ?
C16 C23 1.528(5) . ?
C16 U1 2.905(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(5) . ?
C17 U1 2.766(3) . ?
C18 H18 0.9300 . ?
C18 U1 2.727(3) . ?
C19 C20 1.512(6) . ?
C19 C21 1.536(5) . ?
C19 C22 1.541(5) . ?
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 1.529(5) . ?
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 N1 1.353(4) . ?
C27 P1 1.706(3) . ?
C27 U1 2.383(3) . ?
C28 C29 1.414(4) . ?
C28 C33 1.414(5) . ?
C28 P1 1.879(3) . ?
C29 C30 1.407(5) . ?
C29 C34 1.525(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(5) . ?
C31 C32 1.397(5) . ?
C31 C37 1.528(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 C40 1.522(4) . ?
C34 H34 0.9800 . ?
C34 C35 1.530(5) . ?
C34 C36 1.518(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 C38 1.555(9) . ?
C37 C38A 1.519(10) . ?
C37 C39 1.491(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.528(5) . ?
C40 C42 1.527(5) . ?
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 C44 1.396(5) . ?
C43 C48 1.408(5) . ?
C43 N1 1.425(4) . ?
C44 C45 1.393(5) . ?
C44 C49 1.502(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(5) . ?
C48 C50 1.508(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 P2 1.783(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 P2 1.795(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 P2 1.783(4) . ?
N1 U1 2.249(3) . ?
O1 P2 1.518(2) . ?
O1 U1 2.379(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.5(3) . . ?
C2 C1 U1 75.10(18) . . ?
C5 C1 C2 105.7(3) . . ?
C5 C1 C6 127.3(3) . . ?
C5 C1 U1 70.22(18) . . ?
C6 C1 U1 133.6(2) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 U1 76.00(17) . . ?
C3 C2 C1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
C3 C2 U1 75.85(18) . . ?
U1 C2 H2 115.2 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C10 124.7(3) . . ?
C2 C3 U1 75.46(17) . . ?
C4 C3 C10 127.2(3) . . ?
C4 C3 U1 70.67(17) . . ?
C10 C3 U1 130.1(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 U1 80.06(18) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 U1 74.75(17) . . ?
U1 C4 H4 111.8 . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 H5 125.5 . . ?
C1 C5 U1 80.46(18) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 U1 75.10(18) . . ?
U1 C5 H5 111.3 . . ?
C1 C6 C7 105.7(3) . . ?
C1 C6 C8 113.0(3) . . ?
C1 C6 C9 111.8(3) . . ?
C8 C6 C7 108.3(3) . . ?
C8 C6 C9 109.1(3) . . ?
C9 C6 C7 108.7(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 106.6(3) . . ?
C3 C10 C12 112.1(3) . . ?
C3 C10 C13 111.4(3) . . ?
C12 C10 C11 108.0(3) . . ?
C12 C10 C13 110.1(3) . . ?
C13 C10 C11 108.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.1(3) . . ?
C15 C14 C19 125.3(3) . . ?
C15 C14 U1 77.26(19) . . ?
C18 C14 C19 125.9(3) . . ?
C18 C14 U1 70.57(17) . . ?
C19 C14 U1 131.6(2) . . ?
C14 C15 H15 124.9 . . ?
C14 C15 C16 110.2(3) . . ?
C14 C15 U1 74.19(19) . . ?
C16 C15 H15 124.9 . . ?
C16 C15 U1 76.6(2) . . ?
U1 C15 H15 116.2 . . ?
C15 C16 C17 106.0(3) . . ?
C15 C16 C23 124.6(3) . . ?
C15 C16 U1 75.08(19) . . ?
C17 C16 C23 127.2(3) . . ?
C17 C16 U1 70.08(18) . . ?
C23 C16 U1 133.0(2) . . ?
C16 C17 H17 125.6 . . ?
C16 C17 U1 80.96(18) . . ?
C18 C17 C16 108.7(3) . . ?
C18 C17 H17 125.6 . . ?
C18 C17 U1 73.66(17) . . ?
U1 C17 H17 112.1 . . ?
C14 C18 H18 125.6 . . ?
C14 C18 U1 79.94(18) . . ?
C17 C18 C14 108.9(3) . . ?
C17 C18 H18 125.6 . . ?
C17 C18 U1 76.70(18) . . ?
U1 C18 H18 110.4 . . ?
C14 C19 C21 111.9(3) . . ?
C14 C19 C22 106.7(3) . . ?
C20 C19 C14 113.0(3) . . ?
C20 C19 C21 108.8(3) . . ?
C20 C19 C22 108.1(3) . . ?
C21 C19 C22 108.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 107.6(3) . . ?
C16 C23 C25 110.5(3) . . ?
C25 C23 C24 108.6(3) . . ?
C26 C23 C16 112.3(3) . . ?
C26 C23 C24 109.0(3) . . ?
C26 C23 C25 108.8(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 . . ?
N1 C27 P1 141.7(2) . . ?
N1 C27 U1 67.66(17) . . ?
P1 C27 U1 149.57(17) . . ?
C29 C28 P1 117.3(2) . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 P1 123.5(2) . . ?
C28 C29 C34 121.6(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C34 119.1(3) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.8(3) . . ?
C30 C31 C37 120.4(4) . . ?
C32 C31 C37 121.8(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C40 120.9(3) . . ?
C32 C33 C28 119.7(3) . . ?
C32 C33 C40 119.3(3) . . ?
C29 C34 H34 107.1 . . ?
C29 C34 C35 110.5(3) . . ?
C35 C34 H34 107.1 . . ?
C36 C34 C29 114.6(3) . . ?
C36 C34 H34 107.1 . . ?
C36 C34 C35 110.1(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37 110.6 . . ?
C31 C37 H37A 103.2 . . ?
C31 C37 C38 109.1(4) . . ?
C38 C37 H37 110.6 . . ?
C38A C37 C31 109.9(5) . . ?
C38A C37 H37A 103.2 . . ?
C39 C37 C31 114.5(4) . . ?
C39 C37 H37 110.6 . . ?
C39 C37 H37A 103.2 . . ?
C39 C37 C38 101.3(5) . . ?
C39 C37 C38A 120.4(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40 107.6 . . ?
C33 C40 C41 110.0(3) . . ?
C33 C40 C42 114.0(3) . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
C42 C40 C41 109.8(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 . . ?
C44 C43 C48 120.5(3) . . ?
C44 C43 N1 120.0(3) . . ?
C48 C43 N1 119.3(3) . . ?
C43 C44 C49 120.3(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C49 120.4(3) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C50 121.0(3) . . ?
C47 C48 C43 118.6(3) . . ?
C47 C48 C50 120.4(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B 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 . . ?
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 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
P2 C53 H53A 109.5 . . ?
P2 C53 H53B 109.5 . . ?
P2 C53 H53C 109.5 . . ?
C27 N1 C43 129.2(3) . . ?
C27 N1 U1 78.52(18) . . ?
C43 N1 U1 151.9(2) . . ?
P2 O1 U1 161.20(14) . . ?
C27 P1 C28 111.38(15) . . ?
C51 P2 C52 104.99(19) . . ?
C53 P2 C51 106.51(18) . . ?
C53 P2 C52 107.04(19) . . ?
O1 P2 C51 113.41(16) . . ?
O1 P2 C52 111.71(16) . . ?
O1 P2 C53 112.65(15) . . ?
C1 U1 C15 105.99(9) . . ?
C2 U1 C1 28.91(9) . . ?
C2 U1 C3 28.69(9) . . ?
C2 U1 C14 134.84(9) . . ?
C2 U1 C15 123.91(9) . . ?
C3 U1 C1 48.08(9) . . ?
C3 U1 C15 105.99(10) . . ?
C4 U1 C1 48.76(9) . . ?
C4 U1 C2 47.89(9) . . ?
C4 U1 C3 29.27(9) . . ?
C4 U1 C14 87.85(9) . . ?
C4 U1 C15 78.29(10) . . ?
C4 U1 C17 125.31(9) . . ?
C5 U1 C1 29.32(9) . . ?
C5 U1 C2 47.92(9) . . ?
C5 U1 C3 48.60(9) . . ?
C5 U1 C4 30.14(9) . . ?
C5 U1 C14 99.87(10) . . ?
C5 U1 C15 78.31(10) . . ?
C5 U1 C17 115.94(10) . . ?
C5 U1 C18 125.75(10) . . ?
C14 U1 C1 129.18(9) . . ?
C14 U1 C3 107.77(9) . . ?
C14 U1 C15 28.55(10) . . ?
C17 U1 C1 132.12(10) . . ?
C17 U1 C2 161.02(10) . . ?
C17 U1 C3 153.15(9) . . ?
C17 U1 C14 48.38(9) . . ?
C17 U1 C15 47.32(10) . . ?
C18 U1 C1 153.02(10) . . ?
C18 U1 C2 162.79(9) . . ?
C18 U1 C3 134.11(9) . . ?
C18 U1 C4 117.32(9) . . ?
C18 U1 C14 29.48(9) . . ?
C18 U1 C15 47.55(9) . . ?
C18 U1 C17 29.65(10) . . ?
C27 U1 C1 83.66(10) . . ?
C27 U1 C2 94.79(10) . . ?
C27 U1 C3 123.43(10) . . ?
C27 U1 C4 131.97(10) . . ?
C27 U1 C5 104.29(10) . . ?
C27 U1 C14 127.26(10) . . ?
C27 U1 C15 115.75(10) . . ?
C27 U1 C17 78.88(10) . . ?
C27 U1 C18 102.43(10) . . ?
N1 U1 C1 98.02(10) . . ?
N1 U1 C2 92.85(9) . . ?
N1 U1 C3 115.28(9) . . ?
N1 U1 C4 140.75(10) . . ?
N1 U1 C5 126.24(10) . . ?
N1 U1 C14 130.73(10) . . ?
N1 U1 C15 138.43(10) . . ?
N1 U1 C17 91.57(10) . . ?
N1 U1 C18 101.38(10) . . ?
N1 U1 C27 33.83(10) . . ?
N1 U1 O1 79.24(9) . . ?
O1 U1 C1 122.89(9) . . ?
O1 U1 C2 93.98(9) . . ?
O1 U1 C3 81.29(9) . . ?
O1 U1 C4 100.65(9) . . ?
O1 U1 C5 128.92(8) . . ?
O1 U1 C14 84.85(9) . . ?
O1 U1 C15 112.95(9) . . ?
O1 U1 C17 104.97(9) . . ?
O1 U1 C18 79.40(9) . . ?
O1 U1 C27 112.75(9) . . ?

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 -4.7(4) . . . . ?
C1 C2 C3 C10 162.0(3) . . . . ?
C1 C2 C3 U1 -69.0(2) . . . . ?
C2 C1 C5 C4 -3.2(3) . . . . ?
C2 C1 C5 U1 67.4(2) . . . . ?
C2 C1 C6 C7 76.7(4) . . . . ?
C2 C1 C6 C8 -165.0(3) . . . . ?
C2 C1 C6 C9 -41.4(4) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C2 C3 C4 U1 -67.5(2) . . . . ?
C2 C3 C10 C11 -78.0(4) . . . . ?
C2 C3 C10 C12 40.0(4) . . . . ?
C2 C3 C10 C13 163.9(3) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
C3 C4 C5 U1 -73.8(2) . . . . ?
C4 C3 C10 C11 86.0(4) . . . . ?
C4 C3 C10 C12 -156.0(3) . . . . ?
C4 C3 C10 C13 -32.1(5) . . . . ?
C5 C1 C2 C3 4.9(3) . . . . ?
C5 C1 C2 U1 -64.0(2) . . . . ?
C5 C1 C6 C7 -82.5(4) . . . . ?
C5 C1 C6 C8 35.8(4) . . . . ?
C5 C1 C6 C9 159.4(3) . . . . ?
C6 C1 C2 C3 -158.0(3) . . . . ?
C6 C1 C2 U1 133.1(3) . . . . ?
C6 C1 C5 C4 159.1(3) . . . . ?
C6 C1 C5 U1 -130.4(3) . . . . ?
C10 C3 C4 C5 -163.7(3) . . . . ?
C10 C3 C4 U1 126.1(3) . . . . ?
C14 C15 C16 C17 3.6(4) . . . . ?
C14 C15 C16 C23 -160.4(3) . . . . ?
C14 C15 C16 U1 67.3(2) . . . . ?
C15 C14 C18 C17 2.3(4) . . . . ?
C15 C14 C18 U1 -69.8(2) . . . . ?
C15 C14 C19 C20 150.8(3) . . . . ?
C15 C14 C19 C21 27.6(5) . . . . ?
C15 C14 C19 C22 -90.5(4) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C15 C16 C17 U1 67.1(2) . . . . ?
C15 C16 C23 C24 47.2(4) . . . . ?
C15 C16 C23 C25 165.6(3) . . . . ?
C15 C16 C23 C26 -72.7(4) . . . . ?
C16 C17 C18 C14 -0.1(4) . . . . ?
C16 C17 C18 U1 74.2(2) . . . . ?
C17 C16 C23 C24 -113.3(4) . . . . ?
C17 C16 C23 C25 5.0(5) . . . . ?
C17 C16 C23 C26 126.7(4) . . . . ?
C18 C14 C15 C16 -3.7(4) . . . . ?
C18 C14 C15 U1 65.2(2) . . . . ?
C18 C14 C19 C20 -50.2(5) . . . . ?
C18 C14 C19 C21 -173.4(3) . . . . ?
C18 C14 C19 C22 68.5(4) . . . . ?
C19 C14 C15 C16 158.8(3) . . . . ?
C19 C14 C15 U1 -132.4(3) . . . . ?
C19 C14 C18 C17 -160.0(3) . . . . ?
C19 C14 C18 U1 127.9(3) . . . . ?
C23 C16 C17 C18 161.4(3) . . . . ?
C23 C16 C17 U1 -129.4(3) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C28 C29 C34 C35 -87.8(4) . . . . ?
C28 C29 C34 C36 147.2(3) . . . . ?
C28 C33 C40 C41 85.1(4) . . . . ?
C28 C33 C40 C42 -151.1(3) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
C29 C28 C33 C40 -176.9(3) . . . . ?
C29 C28 P1 C27 -108.6(3) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C29 C30 C31 C37 179.7(4) . . . . ?
C30 C29 C34 C35 90.2(4) . . . . ?
C30 C29 C34 C36 -34.7(4) . . . . ?
C30 C31 C32 C33 0.2(6) . . . . ?
C30 C31 C37 C38 -100.9(6) . . . . ?
C30 C31 C37 C38A -74.4(7) . . . . ?
C30 C31 C37 C39 146.5(4) . . . . ?
C31 C32 C33 C28 0.0(5) . . . . ?
C31 C32 C33 C40 177.0(3) . . . . ?
C32 C31 C37 C38 79.3(6) . . . . ?
C32 C31 C37 C38A 105.8(7) . . . . ?
C32 C31 C37 C39 -33.4(6) . . . . ?
C32 C33 C40 C41 -91.8(4) . . . . ?
C32 C33 C40 C42 32.0(5) . . . . ?
C33 C28 C29 C30 -0.3(5) . . . . ?
C33 C28 C29 C34 177.8(3) . . . . ?
C33 C28 P1 C27 79.7(3) . . . . ?
C34 C29 C30 C31 -177.6(3) . . . . ?
C37 C31 C32 C33 -180.0(4) . . . . ?
C43 C44 C45 C46 1.0(5) . . . . ?
C44 C43 C48 C47 -1.7(5) . . . . ?
C44 C43 C48 C50 176.4(3) . . . . ?
C44 C43 N1 C27 79.8(4) . . . . ?
C44 C43 N1 U1 -89.4(5) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C43 1.8(5) . . . . ?
C46 C47 C48 C50 -176.3(3) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C48 C43 C44 C49 -179.3(3) . . . . ?
C48 C43 N1 C27 -105.3(4) . . . . ?
C48 C43 N1 U1 85.5(5) . . . . ?
C49 C44 C45 C46 -179.4(3) . . . . ?
N1 C27 P1 C28 -6.2(4) . . . . ?
N1 C43 C44 C45 175.2(3) . . . . ?
N1 C43 C44 C49 -4.4(5) . . . . ?
N1 C43 C48 C47 -176.6(3) . . . . ?
N1 C43 C48 C50 1.5(5) . . . . ?
P1 C27 N1 C43 -5.3(6) . . . . ?
P1 C27 N1 U1 169.5(4) . . . . ?
P1 C28 C29 C30 -172.4(3) . . . . ?
P1 C28 C29 C34 5.7(4) . . . . ?
P1 C28 C33 C32 171.6(3) . . . . ?
P1 C28 C33 C40 -5.3(4) . . . . ?
U1 C1 C2 C3 68.9(2) . . . . ?
U1 C1 C5 C4 -70.5(2) . . . . ?
U1 C1 C6 C7 179.6(2) . . . . ?
U1 C1 C6 C8 -62.1(4) . . . . ?
U1 C1 C6 C9 61.5(4) . . . . ?
U1 C2 C3 C4 64.3(2) . . . . ?
U1 C2 C3 C10 -129.0(3) . . . . ?
U1 C3 C4 C5 70.2(2) . . . . ?
U1 C3 C10 C11 -178.6(2) . . . . ?
U1 C3 C10 C12 -60.6(4) . . . . ?
U1 C3 C10 C13 63.3(4) . . . . ?
U1 C4 C5 C1 74.2(2) . . . . ?
U1 C14 C15 C16 -68.8(2) . . . . ?
U1 C14 C18 C17 72.1(2) . . . . ?
U1 C14 C19 C20 45.3(4) . . . . ?
U1 C14 C19 C21 -78.0(4) . . . . ?
U1 C14 C19 C22 163.9(3) . . . . ?
U1 C15 C16 C17 -63.7(2) . . . . ?
U1 C15 C16 C23 132.3(3) . . . . ?
U1 C16 C17 C18 -69.2(2) . . . . ?
U1 C16 C23 C24 149.7(3) . . . . ?
U1 C16 C23 C25 -92.0(3) . . . . ?
U1 C16 C23 C26 29.7(4) . . . . ?
U1 C17 C18 C14 -74.3(2) . . . . ?
U1 C27 N1 C43 -174.8(3) . . . . ?
U1 C27 P1 C28 154.4(3) . . . . ?
U1 O1 P2 C51 -81.9(5) . . . . ?
U1 O1 P2 C52 159.7(4) . . . . ?
U1 O1 P2 C53 39.1(5) . . . . ?

_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 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.679
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 2043090'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H74 O P2 S2 U'
_chemical_formula_sum            'C45 H74 O P2 S2 U'
_chemical_formula_weight         995.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1P1S1U1
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'
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'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2799(3)
_cell_length_b                   13.7684(2)
_cell_length_c                   25.9808(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.722(2)
_cell_angle_gamma                90
_cell_volume                     5370.41(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12008
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9710
_cell_measurement_theta_min      4.3670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57589
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.333
_diffrn_reflns_theta_min         3.647
_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 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  33.00   1.00    1.00    --  -41.49  37.00-180.00   29
  2  ω    -46.00 -20.00   1.00    1.00    --  -41.49  37.00-180.00   26
  3  ω    -66.00  -6.00   1.00    1.00    --  -41.49 125.00-180.00   60
  4  ω    -66.00  22.00   1.00    1.00    --  -41.49  37.00  90.00   88
  5  ω     24.00  97.00   1.00    1.00    --   41.49-125.00  60.00   73
  6  ω    151.00 177.00   1.00    1.00    --  107.19 125.00-180.00   26
  7  ω     83.00 178.00   1.00    1.00    --  107.19  61.00 -30.00   95
  8  ω     79.00 105.00   1.00    1.00    --  107.19-125.00 -30.00   26
  9  ω     77.00 103.00   1.00    1.00    --  107.19 -94.00-180.00   26
 10  ω     83.00 167.00   1.00    1.00    --  107.19  45.00  90.00   84
 11  ω     39.00 136.00   1.00    1.00    --  107.19 -61.00-180.00   97
 12  ω     89.00 176.00   1.00    1.00    --  107.19  45.00  30.00   87
;
_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      -0.0628634000
_diffrn_orient_matrix_UB_12      -0.0271434000
_diffrn_orient_matrix_UB_13      0.0377298000
_diffrn_orient_matrix_UB_21      -0.0138479000
_diffrn_orient_matrix_UB_22      -0.1014223000
_diffrn_orient_matrix_UB_23      -0.0254232000
_diffrn_orient_matrix_UB_31      0.0798787000
_diffrn_orient_matrix_UB_32      -0.0388590000
_diffrn_orient_matrix_UB_33      0.0396037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9670
_reflns_number_total             10456
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+9.4897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_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:
 C37(H37), C40(H40), C43(H43)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C33(H33), C35(H35)
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), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6325(3) 0.6273(3) 0.34933(15) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.7134(2) 0.5931(3) 0.37991(15) 0.0175(8) Uani 1 1 d . . . . .
H2 H 0.7183 0.5409 0.4030 0.021 Uiso 1 1 calc R . . . .
C3 C 0.7850(3) 0.6503(3) 0.37005(15) 0.0177(8) Uani 1 1 d . . . . .
C4 C 0.7484(3) 0.7189(3) 0.33108(15) 0.0187(8) Uani 1 1 d . . . . .
H4 H 0.7803 0.7654 0.3163 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6555(3) 0.7043(3) 0.31875(15) 0.0179(8) Uani 1 1 d . . . . .
H5 H 0.6158 0.7398 0.2944 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5403(2) 0.5998(3) 0.35884(15) 0.0176(8) Uani 1 1 d . . . . .
C7 C 0.4679(3) 0.6582(3) 0.32348(17) 0.0237(9) Uani 1 1 d . . . . .
H7A H 0.4800 0.7263 0.3285 0.035 Uiso 1 1 calc GR . . . .
H7B H 0.4110 0.6435 0.3322 0.035 Uiso 1 1 calc GR . . . .
H7C H 0.4673 0.6415 0.2875 0.035 Uiso 1 1 calc GR . . . .
C8 C 0.5370(3) 0.6240(3) 0.41655(16) 0.0252(9) Uani 1 1 d . . . . .
H8A H 0.5812 0.5865 0.4392 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.4791 0.6087 0.4235 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.5488 0.6920 0.4227 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.5203(3) 0.4911(3) 0.34990(16) 0.0212(8) Uani 1 1 d . . . . .
H9A H 0.5186 0.4756 0.3137 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.4637 0.4762 0.3590 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.5661 0.4536 0.3714 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.8778(2) 0.6549(3) 0.40454(15) 0.0191(8) Uani 1 1 d . . . . .
C11 C 0.8756(3) 0.7383(3) 0.44346(17) 0.0269(9) Uani 1 1 d . . . . .
H11A H 0.8630 0.7982 0.4246 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.9324 0.7430 0.4665 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.8302 0.7260 0.4636 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.8998(3) 0.5597(3) 0.43548(16) 0.0223(9) Uani 1 1 d . . . . .
H12A H 0.8574 0.5496 0.4580 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.9586 0.5639 0.4563 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.8972 0.5064 0.4115 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.9498(3) 0.6765(3) 0.37267(16) 0.0239(9) Uani 1 1 d . . . . .
H13A H 0.9546 0.6229 0.3497 0.036 Uiso 1 1 calc GR . . . .
H13B H 1.0058 0.6860 0.3959 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.9344 0.7342 0.3523 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.6141(2) 0.5959(3) 0.18272(14) 0.0160(7) Uani 1 1 d . . . . .
C15 C 0.6847(3) 0.5454(3) 0.16714(15) 0.0165(8) Uani 1 1 d . . . . .
H15 H 0.7260 0.5728 0.1493 0.020 Uiso 1 1 calc R . . . .
C16 C 0.6841(3) 0.4458(3) 0.18265(14) 0.0152(7) Uani 1 1 d . . . . .
C17 C 0.6113(2) 0.4363(3) 0.20950(15) 0.0168(8) Uani 1 1 d . . . . .
H17 H 0.5944 0.3796 0.2244 0.020 Uiso 1 1 calc R . . . .
C18 C 0.5687(3) 0.5286(3) 0.20957(15) 0.0179(8) Uani 1 1 d . . . . .
H18 H 0.5194 0.5422 0.2247 0.021 Uiso 1 1 calc R . . . .
C19 C 0.5829(3) 0.6976(3) 0.16385(15) 0.0189(8) Uani 1 1 d . . . . .
C20 C 0.4972(3) 0.7261(3) 0.18304(17) 0.0245(9) Uani 1 1 d . . . . .
H20A H 0.4518 0.6786 0.1714 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.4775 0.7886 0.1691 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.5088 0.7290 0.2206 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.5624(3) 0.6964(3) 0.10371(17) 0.0306(10) Uani 1 1 d . . . . .
H21A H 0.6156 0.6808 0.0908 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.5412 0.7592 0.0909 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.5176 0.6485 0.0918 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.6559(3) 0.7737(3) 0.18139(17) 0.0240(9) Uani 1 1 d . . . . .
H22A H 0.6726 0.7728 0.2189 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.6339 0.8369 0.1701 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.7070 0.7588 0.1661 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.7365(3) 0.3636(3) 0.16344(14) 0.0173(8) Uani 1 1 d . . . . .
C24 C 0.6809(3) 0.3280(3) 0.11117(16) 0.0238(9) Uani 1 1 d . . . . .
H24A H 0.6241 0.3052 0.1169 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.7118 0.2761 0.0975 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.6722 0.3807 0.0865 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.8276(3) 0.3986(3) 0.15326(18) 0.0266(9) Uani 1 1 d . . . . .
H25A H 0.8186 0.4456 0.1255 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.8603 0.3443 0.1434 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.8605 0.4278 0.1845 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.7519(3) 0.2783(3) 0.20200(16) 0.0203(8) Uani 1 1 d . . . . .
H26A H 0.7941 0.2969 0.2326 0.030 Uiso 1 1 calc GR . . . .
H26B H 0.7747 0.2238 0.1856 0.030 Uiso 1 1 calc GR . . . .
H26C H 0.6966 0.2607 0.2120 0.030 Uiso 1 1 calc GR . . . .
C27 C 0.9086(3) 0.8138(3) 0.22905(19) 0.0335(11) Uani 1 1 d . . . . .
H27A H 0.9564 0.8424 0.2149 0.050 Uiso 1 1 calc GR . . . .
H27B H 0.9168 0.8273 0.2659 0.050 Uiso 1 1 calc GR . . . .
H27C H 0.8529 0.8406 0.2117 0.050 Uiso 1 1 calc GR . . . .
C28 C 0.8954(3) 0.6657(3) 0.15071(15) 0.0228(8) Uani 1 1 d . . . . .
H28A H 0.8390 0.6910 0.1335 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.8979 0.5973 0.1441 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.9425 0.6980 0.1376 0.034 Uiso 1 1 calc GR . . . .
C29 C 1.0160(3) 0.6434(4) 0.24790(17) 0.0309(10) Uani 1 1 d . . . . .
H29A H 1.0594 0.6708 0.2297 0.046 Uiso 1 1 calc GR . . . .
H29B H 1.0175 0.5739 0.2455 0.046 Uiso 1 1 calc GR . . . .
H29C H 1.0294 0.6625 0.2841 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.8196(2) 0.3558(3) 0.33386(14) 0.0137(7) Uani 1 1 d . . . . .
C31 C 0.7860(3) 0.1900(3) 0.39065(15) 0.0180(8) Uani 1 1 d . . . . .
C32 C 0.7618(3) 0.0976(3) 0.36731(15) 0.0206(8) Uani 1 1 d . . . . .
C33 C 0.7087(3) 0.0355(3) 0.39045(17) 0.0248(9) Uani 1 1 d . . . . .
H33 H 0.6943 -0.0250 0.3754 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6762(3) 0.0601(3) 0.43502(16) 0.0243(9) Uani 1 1 d . . . . .
C35 C 0.6969(3) 0.1523(3) 0.45571(15) 0.0228(8) Uani 1 1 d . . . . .
H35 H 0.6739 0.1711 0.4849 0.027 Uiso 1 1 calc R . . . .
C36 C 0.7503(3) 0.2176(3) 0.43476(15) 0.0189(8) Uani 1 1 d . . . . .
C37 C 0.7959(3) 0.0640(3) 0.31884(17) 0.0265(10) Uani 1 1 d . . . . .
H37 H 0.8171 0.1214 0.3025 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7235(3) 0.0160(4) 0.27826(17) 0.0399(12) Uani 1 1 d . . . . .
H38A H 0.7064 -0.0446 0.2919 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.7461 0.0042 0.2467 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.6727 0.0580 0.2707 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.8756(3) -0.0046(3) 0.33509(19) 0.0322(10) Uani 1 1 d . . . . .
H39A H 0.9209 0.0279 0.3597 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.8992 -0.0227 0.3047 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.8565 -0.0617 0.3510 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.6254(3) -0.0115(3) 0.46238(19) 0.0353(11) Uani 1 1 d . . . . .
H40 H 0.5936 0.0260 0.4852 0.042 Uiso 1 1 calc R . . . .
C41 C 0.5556(4) -0.0701(4) 0.4250(2) 0.0455(14) Uani 1 1 d . . . . .
H41A H 0.5158 -0.0265 0.4032 0.068 Uiso 1 1 calc GR . . . .
H41B H 0.5224 -0.1099 0.4449 0.068 Uiso 1 1 calc GR . . . .
H41C H 0.5849 -0.1108 0.4033 0.068 Uiso 1 1 calc GR . . . .
C42 C 0.6905(5) -0.0776(5) 0.4974(2) 0.0603(18) Uani 1 1 d . . . . .
H42A H 0.7234 -0.1150 0.4763 0.090 Uiso 1 1 calc GR . . . .
H42B H 0.6582 -0.1205 0.5163 0.090 Uiso 1 1 calc GR . . . .
H42C H 0.7309 -0.0390 0.5219 0.090 Uiso 1 1 calc GR . . . .
C43 C 0.7703(3) 0.3166(3) 0.46034(15) 0.0217(8) Uani 1 1 d . . . . .
H43 H 0.7892 0.3595 0.4344 0.026 Uiso 1 1 calc R . . . .
C44 C 0.8477(3) 0.3103(3) 0.50745(18) 0.0327(10) Uani 1 1 d . . . . .
H44A H 0.8312 0.2683 0.5336 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.8606 0.3739 0.5220 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.8994 0.2847 0.4962 0.049 Uiso 1 1 calc GR . . . .
C45 C 0.6891(3) 0.3630(3) 0.47695(17) 0.0293(10) Uani 1 1 d . . . . .
H45A H 0.6394 0.3605 0.4483 0.044 Uiso 1 1 calc GR . . . .
H45B H 0.7021 0.4295 0.4866 0.044 Uiso 1 1 calc GR . . . .
H45C H 0.6748 0.3283 0.5063 0.044 Uiso 1 1 calc GR . . . .
O1 O 0.83609(17) 0.63678(18) 0.24276(10) 0.0176(5) Uani 1 1 d . . . . .
P1 P 0.90824(6) 0.68600(7) 0.21913(4) 0.0182(2) Uani 1 1 d . . . . .
P2 P 0.87448(6) 0.26136(7) 0.36820(4) 0.0181(2) Uani 1 1 d . . . . .
S1 S 0.88160(6) 0.44022(6) 0.30408(4) 0.01590(18) Uani 1 1 d . . . . .
S2 S 0.70602(6) 0.37722(6) 0.32555(4) 0.01709(18) Uani 1 1 d . . . . .
U1 U 0.73041(2) 0.54944(2) 0.27619(2) 0.01229(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.419(5) . ?
C1 C5 1.407(5) . ?
C1 C6 1.523(5) . ?
C1 U1 2.838(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(5) . ?
C2 U1 2.820(4) . ?
C3 C4 1.421(5) . ?
C3 C10 1.531(5) . ?
C3 U1 2.795(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(5) . ?
C4 U1 2.721(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.748(4) . ?
C6 C7 1.528(5) . ?
C6 C8 1.546(5) . ?
C6 C9 1.536(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 1.534(6) . ?
C10 C12 1.542(5) . ?
C10 C13 1.525(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 1.405(5) . ?
C14 C18 1.417(5) . ?
C14 C19 1.531(5) . ?
C14 U1 2.803(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(5) . ?
C15 U1 2.790(4) . ?
C16 C17 1.425(5) . ?
C16 C23 1.523(5) . ?
C16 U1 2.793(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.428(5) . ?
C17 U1 2.751(4) . ?
C18 H18 0.9300 . ?
C18 U1 2.756(4) . ?
C19 C20 1.536(5) . ?
C19 C21 1.536(6) . ?
C19 C22 1.536(6) . ?
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 1.542(5) . ?
C23 C25 1.541(5) . ?
C23 C26 1.534(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 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 P1 1.778(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 P1 1.774(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 P1 1.777(4) . ?
C30 P2 1.706(4) . ?
C30 S1 1.766(4) . ?
C30 S2 1.734(4) . ?
C31 C32 1.428(5) . ?
C31 C36 1.410(5) . ?
C31 P2 1.851(4) . ?
C32 C33 1.390(6) . ?
C32 C37 1.521(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(6) . ?
C34 C35 1.391(6) . ?
C34 C40 1.512(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(6) . ?
C36 C43 1.522(5) . ?
C37 H37 0.9800 . ?
C37 C38 1.529(6) . ?
C37 C39 1.537(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.533(7) . ?
C40 C42 1.520(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 1.538(6) . ?
C43 C45 1.528(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O1 P1 1.518(3) . ?
O1 U1 2.309(2) . ?
S1 U1 2.7386(9) . ?
S2 U1 2.7539(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.2(3) . . ?
C2 C1 U1 74.8(2) . . ?
C5 C1 C2 106.5(3) . . ?
C5 C1 C6 127.9(3) . . ?
C5 C1 U1 71.9(2) . . ?
C6 C1 U1 129.3(2) . . ?
C1 C2 H2 125.2 . . ?
C1 C2 U1 76.2(2) . . ?
C3 C2 C1 109.7(3) . . ?
C3 C2 H2 125.2 . . ?
C3 C2 U1 74.5(2) . . ?
U1 C2 H2 116.1 . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C10 125.6(3) . . ?
C2 C3 U1 76.4(2) . . ?
C4 C3 C10 126.0(3) . . ?
C4 C3 U1 72.2(2) . . ?
C10 C3 U1 128.7(2) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 U1 78.0(2) . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 U1 76.1(2) . . ?
U1 C4 H4 112.5 . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 H5 125.5 . . ?
C1 C5 U1 79.0(2) . . ?
C4 C5 H5 125.5 . . ?
C4 C5 U1 74.0(2) . . ?
U1 C5 H5 113.7 . . ?
C1 C6 C7 111.1(3) . . ?
C1 C6 C8 107.5(3) . . ?
C1 C6 C9 112.4(3) . . ?
C7 C6 C8 108.6(3) . . ?
C7 C6 C9 108.7(3) . . ?
C9 C6 C8 108.4(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 106.6(3) . . ?
C3 C10 C12 111.0(3) . . ?
C11 C10 C12 108.8(3) . . ?
C13 C10 C3 111.9(3) . . ?
C13 C10 C11 108.5(3) . . ?
C13 C10 C12 109.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.9(3) . . ?
C15 C14 C19 124.8(3) . . ?
C15 C14 U1 74.9(2) . . ?
C18 C14 C19 127.2(3) . . ?
C18 C14 U1 73.4(2) . . ?
C19 C14 U1 126.6(2) . . ?
C14 C15 H15 124.8 . . ?
C14 C15 C16 110.4(3) . . ?
C14 C15 U1 76.0(2) . . ?
C16 C15 H15 124.8 . . ?
C16 C15 U1 75.3(2) . . ?
U1 C15 H15 115.7 . . ?
C15 C16 C23 126.0(3) . . ?
C15 C16 U1 75.0(2) . . ?
C17 C16 C15 105.8(3) . . ?
C17 C16 C23 126.8(3) . . ?
C17 C16 U1 73.5(2) . . ?
C23 C16 U1 126.9(2) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.5(3) . . ?
C16 C17 U1 76.8(2) . . ?
C18 C17 H17 125.8 . . ?
C18 C17 U1 75.1(2) . . ?
U1 C17 H17 114.5 . . ?
C14 C18 C17 108.4(3) . . ?
C14 C18 H18 125.8 . . ?
C14 C18 U1 77.1(2) . . ?
C17 C18 H18 125.8 . . ?
C17 C18 U1 74.8(2) . . ?
U1 C18 H18 114.5 . . ?
C14 C19 C20 111.3(3) . . ?
C14 C19 C21 107.9(3) . . ?
C14 C19 C22 111.3(3) . . ?
C20 C19 C22 110.2(3) . . ?
C21 C19 C20 108.0(3) . . ?
C21 C19 C22 108.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 106.7(3) . . ?
C16 C23 C25 111.8(3) . . ?
C16 C23 C26 112.4(3) . . ?
C25 C23 C24 108.4(3) . . ?
C26 C23 C24 108.9(3) . . ?
C26 C23 C25 108.6(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 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
P2 C30 S1 118.7(2) . . ?
P2 C30 S2 125.3(2) . . ?
S2 C30 S1 116.0(2) . . ?
C32 C31 P2 119.1(3) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P2 121.9(3) . . ?
C31 C32 C37 121.3(4) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C37 119.3(4) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.7(4) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 117.1(4) . . ?
C33 C34 C40 121.9(4) . . ?
C35 C34 C40 120.8(4) . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.1(4) . . ?
C36 C35 H35 118.5 . . ?
C31 C36 C43 121.3(4) . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 C43 119.5(4) . . ?
C32 C37 H37 107.8 . . ?
C32 C37 C38 112.8(4) . . ?
C32 C37 C39 109.6(4) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 111.0(4) . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40 107.2 . . ?
C34 C40 C41 113.8(4) . . ?
C34 C40 C42 109.7(4) . . ?
C41 C40 H40 107.2 . . ?
C42 C40 H40 107.2 . . ?
C42 C40 C41 111.4(5) . . ?
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 . . ?
C36 C43 H43 107.5 . . ?
C36 C43 C44 111.0(3) . . ?
C36 C43 C45 113.0(3) . . ?
C44 C43 H43 107.5 . . ?
C45 C43 H43 107.5 . . ?
C45 C43 C44 110.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P1 O1 U1 175.09(17) . . ?
C28 P1 C27 107.3(2) . . ?
C28 P1 C29 106.9(2) . . ?
C29 P1 C27 106.7(2) . . ?
O1 P1 C27 111.49(19) . . ?
O1 P1 C28 112.45(17) . . ?
O1 P1 C29 111.63(19) . . ?
C30 P2 C31 104.65(17) . . ?
C30 S1 U1 89.01(12) . . ?
C30 S2 U1 89.17(13) . . ?
C3 U1 C2 29.08(11) . . ?
C3 U1 C14 132.89(11) . . ?
C4 U1 C2 48.30(11) . . ?
C4 U1 C3 29.81(11) . . ?
C4 U1 C5 29.89(11) . . ?
C4 U1 C14 104.15(11) . . ?
C4 U1 C15 122.10(11) . . ?
C4 U1 C16 151.45(11) . . ?
C4 U1 C17 143.71(11) . . ?
C4 U1 C18 114.20(11) . . ?
C4 U1 S1 109.51(8) . . ?
C4 U1 S2 120.22(8) . . ?
C5 U1 C2 47.97(11) . . ?
C5 U1 C3 48.89(11) . . ?
C5 U1 C14 85.82(11) . . ?
C5 U1 C15 112.34(11) . . ?
C5 U1 C16 133.58(11) . . ?
C5 U1 C17 114.61(11) . . ?
C5 U1 C18 86.65(11) . . ?
C5 U1 S2 112.22(8) . . ?
C14 U1 C2 128.52(11) . . ?
C15 U1 C2 157.62(11) . . ?
C15 U1 C3 150.89(11) . . ?
C15 U1 C14 29.10(11) . . ?
C15 U1 C16 29.67(10) . . ?
C16 U1 C2 152.47(11) . . ?
C16 U1 C3 177.32(11) . . ?
C16 U1 C14 49.14(10) . . ?
C17 U1 C2 123.69(11) . . ?
C17 U1 C3 152.35(11) . . ?
C17 U1 C14 49.09(11) . . ?
C17 U1 C15 48.52(11) . . ?
C17 U1 C16 29.76(11) . . ?
C17 U1 C18 30.06(11) . . ?
C17 U1 S2 71.02(8) . . ?
C18 U1 C2 113.01(11) . . ?
C18 U1 C3 133.37(11) . . ?
C18 U1 C14 29.52(11) . . ?
C18 U1 C15 48.27(11) . . ?
C18 U1 C16 49.30(11) . . ?
O1 U1 C2 116.36(10) . . ?
O1 U1 C3 87.33(10) . . ?
O1 U1 C4 74.99(10) . . ?
O1 U1 C5 96.90(10) . . ?
O1 U1 C14 86.00(10) . . ?
O1 U1 C15 71.87(10) . . ?
O1 U1 C16 91.18(10) . . ?
O1 U1 C17 119.02(10) . . ?
O1 U1 C18 115.23(10) . . ?
O1 U1 S1 76.76(7) . . ?
O1 U1 S2 142.04(7) . . ?
S1 U1 C2 95.03(8) . . ?
S1 U1 C3 86.67(8) . . ?
S1 U1 C5 135.54(8) . . ?
S1 U1 C14 136.22(8) . . ?
S1 U1 C15 107.28(8) . . ?
S1 U1 C16 90.82(8) . . ?
S1 U1 C17 106.40(8) . . ?
S1 U1 C18 136.28(8) . . ?
S1 U1 S2 65.46(3) . . ?
S2 U1 C2 72.18(8) . . ?
S2 U1 C3 93.77(8) . . ?
S2 U1 C14 118.74(8) . . ?
S2 U1 C15 115.19(8) . . ?
S2 U1 C16 86.03(8) . . ?
S2 U1 C18 91.12(8) . . ?

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 -2.3(4) . . . . ?
C1 C2 C3 C10 163.1(4) . . . . ?
C1 C2 C3 U1 -68.7(3) . . . . ?
C2 C1 C5 C4 -1.3(4) . . . . ?
C2 C1 C5 U1 67.4(3) . . . . ?
C2 C1 C6 C7 173.1(4) . . . . ?
C2 C1 C6 C8 54.4(5) . . . . ?
C2 C1 C6 C9 -64.8(5) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 U1 -69.4(3) . . . . ?
C2 C3 C10 C11 -91.4(5) . . . . ?
C2 C3 C10 C12 26.9(5) . . . . ?
C2 C3 C10 C13 150.0(4) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C3 C4 C5 U1 -72.1(3) . . . . ?
C4 C3 C10 C11 71.2(5) . . . . ?
C4 C3 C10 C12 -170.4(4) . . . . ?
C4 C3 C10 C13 -47.4(5) . . . . ?
C5 C1 C2 C3 2.2(4) . . . . ?
C5 C1 C2 U1 -65.4(3) . . . . ?
C5 C1 C6 C7 8.8(5) . . . . ?
C5 C1 C6 C8 -109.9(4) . . . . ?
C5 C1 C6 C9 130.9(4) . . . . ?
C6 C1 C2 C3 -164.9(3) . . . . ?
C6 C1 C2 U1 127.5(4) . . . . ?
C6 C1 C5 C4 165.2(4) . . . . ?
C6 C1 C5 U1 -126.1(4) . . . . ?
C10 C3 C4 C5 -163.9(4) . . . . ?
C10 C3 C4 U1 125.3(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C14 C15 C16 C23 166.3(3) . . . . ?
C14 C15 C16 U1 -68.6(3) . . . . ?
C15 C14 C18 C17 -0.9(4) . . . . ?
C15 C14 C18 U1 68.0(3) . . . . ?
C15 C14 C19 C20 172.9(4) . . . . ?
C15 C14 C19 C21 54.6(5) . . . . ?
C15 C14 C19 C22 -63.7(5) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 U1 -68.6(3) . . . . ?
C15 C16 C23 C24 -84.0(4) . . . . ?
C15 C16 C23 C25 34.3(5) . . . . ?
C15 C16 C23 C26 156.7(4) . . . . ?
C16 C17 C18 C14 0.2(4) . . . . ?
C16 C17 C18 U1 -70.2(3) . . . . ?
C17 C16 C23 C24 80.8(5) . . . . ?
C17 C16 C23 C25 -160.9(4) . . . . ?
C17 C16 C23 C26 -38.5(5) . . . . ?
C18 C14 C15 C16 1.3(4) . . . . ?
C18 C14 C15 U1 -66.9(3) . . . . ?
C18 C14 C19 C20 6.5(5) . . . . ?
C18 C14 C19 C21 -111.8(4) . . . . ?
C18 C14 C19 C22 129.9(4) . . . . ?
C19 C14 C15 C16 -167.5(3) . . . . ?
C19 C14 C15 U1 124.3(4) . . . . ?
C19 C14 C18 C17 167.5(4) . . . . ?
C19 C14 C18 U1 -123.6(4) . . . . ?
C23 C16 C17 C18 -166.8(3) . . . . ?
C23 C16 C17 U1 124.1(4) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C31 C32 C37 C38 -136.8(4) . . . . ?
C31 C32 C37 C39 99.1(4) . . . . ?
C31 C36 C43 C44 -96.4(4) . . . . ?
C31 C36 C43 C45 139.4(4) . . . . ?
C32 C31 C36 C35 3.4(6) . . . . ?
C32 C31 C36 C43 -177.6(3) . . . . ?
C32 C31 P2 C30 108.7(3) . . . . ?
C32 C33 C34 C35 1.8(7) . . . . ?
C32 C33 C34 C40 -174.5(4) . . . . ?
C33 C32 C37 C38 45.6(6) . . . . ?
C33 C32 C37 C39 -78.5(5) . . . . ?
C33 C34 C35 C36 -2.3(7) . . . . ?
C33 C34 C40 C41 -44.1(7) . . . . ?
C33 C34 C40 C42 81.4(6) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C34 C35 C36 C43 -179.3(4) . . . . ?
C35 C34 C40 C41 139.8(5) . . . . ?
C35 C34 C40 C42 -94.7(6) . . . . ?
C35 C36 C43 C44 82.6(5) . . . . ?
C35 C36 C43 C45 -41.7(5) . . . . ?
C36 C31 C32 C33 -3.9(6) . . . . ?
C36 C31 C32 C37 178.4(4) . . . . ?
C36 C31 P2 C30 -80.1(3) . . . . ?
C37 C32 C33 C34 179.0(4) . . . . ?
C40 C34 C35 C36 174.0(4) . . . . ?
P2 C30 S1 U1 -174.4(2) . . . . ?
P2 C30 S2 U1 174.4(2) . . . . ?
P2 C31 C32 C33 167.6(3) . . . . ?
P2 C31 C32 C37 -10.0(5) . . . . ?
P2 C31 C36 C35 -167.8(3) . . . . ?
P2 C31 C36 C43 11.2(5) . . . . ?
S1 C30 P2 C31 -178.3(2) . . . . ?
S1 C30 S2 U1 -5.32(19) . . . . ?
S2 C30 P2 C31 1.9(3) . . . . ?
S2 C30 S1 U1 5.35(19) . . . . ?
U1 C1 C2 C3 67.6(3) . . . . ?
U1 C1 C5 C4 -68.7(3) . . . . ?
U1 C1 C6 C7 -88.5(4) . . . . ?
U1 C1 C6 C8 152.8(3) . . . . ?
U1 C1 C6 C9 33.5(5) . . . . ?
U1 C2 C3 C4 66.5(3) . . . . ?
U1 C2 C3 C10 -128.2(4) . . . . ?
U1 C3 C4 C5 70.8(3) . . . . ?
U1 C3 C10 C11 166.8(3) . . . . ?
U1 C3 C10 C12 -74.8(4) . . . . ?
U1 C3 C10 C13 48.3(4) . . . . ?
U1 C4 C5 C1 72.0(3) . . . . ?
U1 C14 C15 C16 68.2(3) . . . . ?
U1 C14 C18 C17 -68.9(3) . . . . ?
U1 C14 C19 C20 -90.1(4) . . . . ?
U1 C14 C19 C21 151.5(3) . . . . ?
U1 C14 C19 C22 33.2(4) . . . . ?
U1 C15 C16 C17 67.5(3) . . . . ?
U1 C15 C16 C23 -125.1(4) . . . . ?
U1 C16 C17 C18 69.1(3) . . . . ?
U1 C16 C23 C24 177.6(2) . . . . ?
U1 C16 C23 C25 -64.1(4) . . . . ?
U1 C16 C23 C26 58.2(4) . . . . ?
U1 C17 C18 C14 70.5(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.178 -0.322 0.000 579.8 129.5 ?
2 -0.782 -0.782 0.500 579.8 129.5 ?
3 0.440 0.111 0.740 7.9 0.0 ?
4 0.440 0.389 0.240 7.9 0.0 ?
5 0.560 0.611 0.760 7.9 0.0 ?
6 0.560 0.889 0.260 7.9 0.0 ?

_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 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.732
