#------------------------------------------------------------------------------
#$Date: 2022-08-31 00:53:50 +0300 (Wed, 31 Aug 2022) $
#$Revision: 277465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130612
loop_
_publ_author_name
'Valerio, Leyla R.'
'Hakey, Brett'
'Brennessel, William W.'
'Matson, Ellen'
_publ_section_title
;
 Quantitative U=O bond activation in uranyl complexes via silyl radical
 transfer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04424B
_journal_year                    2022
_chemical_formula_moiety         'C57 H57 N7 O2 U'
_chemical_formula_sum            'C57 H57 N7 O2 U'
_chemical_formula_weight         1110.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-05-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3495(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.86731(15)
_cell_length_b                   18.79028(9)
_cell_length_c                   19.81812(9)
_cell_measurement_reflns_used    41060
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7870
_cell_measurement_theta_min      3.4330
_cell_volume                     11400.18(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  26.00   0.50    3.78    --  -47.17  38.00-149.00  122
  2  ω   -120.00 -35.00   0.50    3.78    --  -47.17 -38.00  54.00  170
  3  ω     35.00 120.00   0.50    3.78    --   47.17  38.00-149.00  170
  4  ω    -26.00  49.00   0.50    3.78    --   47.17 -38.00  54.00  150
  5  ω   -165.00 -78.00   0.50   15.13    --  -91.75 -38.00  54.00  174
  6  ω    101.00 178.00   0.50   15.13    --  113.25  38.00-149.00  154
  7  ω    -35.00  26.00   0.50    3.78    --  -47.17  38.00-180.00  122
  8  ω    -16.00  28.00   0.50    3.78    --  -47.17  19.00 -90.00   88
  9  ω    -16.00  28.00   0.50    3.78    --  -47.17  19.00   0.00   88
 10  ω    -16.00  28.00   0.50    3.78    --  -47.17  19.00-120.00   88
 11  ω    -65.00 -19.00   0.50   15.13    --  -91.75  61.00   0.00   92
 12  ω    -65.00 -19.00   0.50   15.13    --  -91.75  61.00 -30.00   92
 13  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 120.00   74
 14  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00  60.00   74
 15  ω    100.00 178.00   0.50   15.13    --  113.25  15.00 150.00  156
 16  ω     91.00 178.00   0.50   15.13    --  113.25  77.00-150.00  174
 17  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 150.00   74
 18  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00   0.00   74
 19  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00  90.00   74
 20  ω     42.00 106.00   0.50   15.13    --  113.25 -94.00 120.00  128
 21  ω     42.00 111.00   0.50   15.13    --  113.25-125.00 -30.00  138
 22  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00-180.00   74
 23  ω     42.00 111.00   0.50   15.13    --  113.25-125.00  30.00  138
 24  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00  30.00   74
 25  ω    101.00 178.00   0.50   15.13    --  113.25  30.00 -30.00  154
 26  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 -90.00   74
 27  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00-150.00   74
 28  ω     97.00 178.00   0.50   15.13    --  113.25  61.00 -30.00  162
 29  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 -60.00   74
 30  ω     42.00 106.00   0.50   15.13    --  113.25 -94.00  60.00  128
 31  ω     42.00 106.00   0.50   15.13    --  113.25 -94.00  30.00  128
 32  ω     25.00 108.00   0.50    3.78    --   47.17  77.00  90.00  166
 33  ω     25.00 119.00   0.50    3.78    --   47.17  77.00 -90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032049000
_diffrn_orient_matrix_UB_12      0.0266691000
_diffrn_orient_matrix_UB_13      0.0739900000
_diffrn_orient_matrix_UB_21      0.0470644000
_diffrn_orient_matrix_UB_22      -0.0286639000
_diffrn_orient_matrix_UB_23      0.0138363000
_diffrn_orient_matrix_UB_31      0.0175480000
_diffrn_orient_matrix_UB_32      0.0720244000
_diffrn_orient_matrix_UB_33      -0.0218350000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.280
_diffrn_reflns_theta_min         3.441
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         12275
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0250
_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)+(0.0289P)²+24.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10832
_reflns_number_total             12275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04424b2.cif
_cod_data_source_block           matlrv03
_cod_original_cell_volume        11400.18(10)
_cod_database_code               7130612
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.527
_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
 U1-N4 \\sim U1-N4'
 with sigma of 0.02
 C46-C49 \\sim C46'-C49'
 with sigma of 0.04
 C48-C44 \\sim C48-C44'
 with sigma of 0.04
 C47-C46 \\sim C47-C46'
 with sigma of 0.02
 C48-N4 \\sim C48-N4'
 with sigma of 0.02
 C44-C46 \\sim C44'-C46'
 with sigma of 0.04
 N4-C44 \\sim N4'-C44'
 with sigma of 0.02
 C49-C50 \\sim C49'-C50'
 with sigma of 0.04
 C44-C45 \\sim C44'-C45'
 with sigma of 0.02
 C47-N5 \\sim C47-N5'
 with sigma of 0.04
 C45-C46 \\sim C45'-C46'
 with sigma of 0.02
 N4-C45 \\sim N4'-C45'
 with sigma of 0.04
 C46-N5 \\sim C46'-N5'
 with sigma of 0.02
 C45-N5 \\sim C45'-N5'
 with sigma of 0.04
 N5-C49 \\sim N5'-C49'
 with sigma of 0.02
 C46-C50 \\sim C46'-C50'
 with sigma of 0.04
 N5-C50 \\sim N5'-C50'
 with sigma of 0.02
 U1-C44 \\sim U1-C44'
 with sigma of 0.04
 C47-C45 \\sim C47-C45'
 with sigma of 0.04
 N7-C53 \\sim N7'-C53'
 with sigma of 0.02
 N7-C52 \\sim N7'-C52'
 with sigma of 0.04
 C52-C54 \\sim C52'-C54
 with sigma of 0.04
 N7-C56 \\sim N7'-C56'
 with sigma of 0.02
 C51-C53 \\sim C51'-C53'
 with sigma of 0.04
 N7-C57 \\sim N7'-C57'
 with sigma of 0.02
 C53-C57 \\sim C53'-C57'
 with sigma of 0.04
 C51-C52 \\sim C51'-C52'
 with sigma of 0.02
 N7-C54 \\sim N7'-C54
 with sigma of 0.04
 C52-C53 \\sim C52'-C53'
 with sigma of 0.02
 C51-C55 \\sim C51'-C55
 with sigma of 0.04
 C53-C54 \\sim C53'-C54
 with sigma of 0.02
 C53-C56 \\sim C53'-C56'
 with sigma of 0.04
 C56-C57 \\sim C56'-C57'
 with sigma of 0.04
 N6-C52 \\sim N6'-C52'
 with sigma of 0.04
 U1-C51 \\sim U1-C51'
 with sigma of 0.04
 U1-N6 \\sim U1-N6'
 with sigma of 0.02
 N6-C51 \\sim N6'-C51'
 with sigma of 0.02
 N6-C55 \\sim N6'-C55
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
4. Rigid body (RIGU) restrains
 N4', N5', C44', C45', C46', C49', C50'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, N5, C44, C45, C46, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6', N7', C51', C52', C53', C56', C57'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6, N7, C51, C52, C53, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H47A)=Sof(H48A)=Sof(H54A)=Sof(H55A)=Sof(N4')=Sof(N5')=Sof(C44')=Sof(H44')=
 Sof(C45')=Sof(H45')=Sof(C46')=Sof(C49')=Sof(H49D)=Sof(H49E)=Sof(H49F)=
 Sof(C50')=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(N6')=Sof(N7')=Sof(C51')=Sof(H51')=
 Sof(C52')=Sof(H52')=Sof(C53')=Sof(C56')=Sof(H56D)=Sof(H56E)=Sof(H56F)=
 Sof(C57')=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(1)
 Sof(H47)=Sof(H48)=Sof(H54)=Sof(H55)=Sof(N4)=Sof(N5)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(N6)=Sof(N7)=Sof(C51)=Sof(H51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C30(H30), C37(H37), C39(H39), C47(H47), C47(H47A), C48(H48), C48(H48A),
 C54(H54), C54(H54A), C55(H55), C55(H55A), C44(H44), C45(H45), C51(H51),
 C52(H52), C44'(H44'), C45'(H45'), C51'(H51'), C52'(H52')
6.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C49'(H49D,H49E,H49F),
 C50'(H50D,H50E,H50F), C56'(H56D,H56E,H56F), C57'(H57D,H57E,H57F)
;
_olex2_submission_original_sample_id matlrv03
_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 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.818
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'
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
U1 U 0.71307(2) 0.62284(2) 0.62610(2) 0.02594(4) Uani 1 1 d D . . . .
O1 O 0.69583(7) 0.62287(10) 0.70845(10) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.73226(8) 0.63291(11) 0.54560(11) 0.0361(5) Uani 1 1 d . . . . .
N1 N 0.77442(8) 0.54217(13) 0.66979(12) 0.0295(5) Uani 1 1 d . . . . .
N2 N 0.70604(8) 0.49604(13) 0.58304(11) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.63807(8) 0.58874(14) 0.57511(12) 0.0328(5) Uani 1 1 d . . . . .
C1 C 0.81237(10) 0.54946(16) 0.71377(15) 0.0303(6) Uani 1 1 d . . . . .
C2 C 0.83982(10) 0.49250(16) 0.70751(15) 0.0319(6) Uani 1 1 d . . . . .
H2 H 0.867745 0.486710 0.730714 0.038 Uiso 1 1 calc R U . . .
C3 C 0.81825(10) 0.44487(16) 0.66005(14) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.77812(10) 0.47732(16) 0.63725(14) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.74307(9) 0.45618(16) 0.58588(14) 0.0284(6) Uani 1 1 d . . . . .
C6 C 0.74598(10) 0.39962(16) 0.54078(15) 0.0323(6) Uani 1 1 d . . . . .
H6 H 0.771431 0.372810 0.542684 0.039 Uiso 1 1 calc R U . . .
C7 C 0.71033(11) 0.38422(16) 0.49327(16) 0.0342(6) Uani 1 1 d . . . . .
H7 H 0.711904 0.347081 0.462658 0.041 Uiso 1 1 calc R U . . .
C8 C 0.67240(10) 0.42374(17) 0.49105(15) 0.0328(6) Uani 1 1 d . . . . .
H8 H 0.648276 0.413094 0.459578 0.039 Uiso 1 1 calc R U . . .
C9 C 0.67088(10) 0.48018(16) 0.53705(14) 0.0300(6) Uani 1 1 d . . . . .
C10 C 0.63323(10) 0.52542(17) 0.53884(15) 0.0329(6) Uani 1 1 d . . . . .
C11 C 0.59023(10) 0.51681(18) 0.50801(16) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.56794(11) 0.5775(2) 0.52542(17) 0.0418(8) Uani 1 1 d . . . . .
H12 H 0.538637 0.587672 0.511855 0.050 Uiso 1 1 calc R U . . .
C13 C 0.59705(10) 0.61947(18) 0.56625(16) 0.0368(7) Uani 1 1 d . . . . .
C14 C 0.83564(10) 0.37331(15) 0.64682(14) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.87745(10) 0.36529(17) 0.63009(16) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.894238 0.405417 0.624342 0.041 Uiso 1 1 calc R U . . .
C16 C 0.89487(11) 0.29772(18) 0.62167(19) 0.0422(8) Uani 1 1 d . . . . .
H16 H 0.922930 0.293248 0.609804 0.051 Uiso 1 1 calc R U . . .
C17 C 0.87063(11) 0.23751(17) 0.63088(16) 0.0387(7) Uani 1 1 d . . . . .
H17 H 0.882184 0.192568 0.624963 0.046 Uiso 1 1 calc R U . . .
C18 C 0.82902(12) 0.24461(17) 0.64896(15) 0.0367(7) Uani 1 1 d . . . . .
H18 H 0.812675 0.204370 0.656145 0.044 Uiso 1 1 calc R U . . .
C19 C 0.81176(11) 0.31184(17) 0.65636(16) 0.0369(7) Uani 1 1 d . . . . .
H19 H 0.783613 0.316099 0.667941 0.044 Uiso 1 1 calc R U . . .
C20 C 0.56892(10) 0.4553(2) 0.47029(17) 0.0402(8) Uani 1 1 d . . . . .
C21 C 0.56740(12) 0.3893(2) 0.5011(2) 0.0509(9) Uani 1 1 d . . . . .
H21 H 0.581150 0.382974 0.545250 0.061 Uiso 1 1 calc R U . . .
C22 C 0.54574(13) 0.3323(2) 0.4672(3) 0.0621(12) Uani 1 1 d . . . . .
H22 H 0.545126 0.288424 0.488732 0.074 Uiso 1 1 calc R U . . .
C23 C 0.52526(12) 0.3408(3) 0.4022(3) 0.0649(13) Uani 1 1 d . . . . .
H23 H 0.510956 0.302520 0.379380 0.078 Uiso 1 1 calc R U . . .
C24 C 0.52592(12) 0.4057(3) 0.3709(2) 0.0601(12) Uani 1 1 d . . . . .
H24 H 0.511848 0.411487 0.326863 0.072 Uiso 1 1 calc R U . . .
C25 C 0.54765(11) 0.4633(2) 0.40479(19) 0.0496(9) Uani 1 1 d . . . . .
H25 H 0.547827 0.507223 0.383213 0.059 Uiso 1 1 calc R U . . .
C26 C 0.81964(10) 0.60464(17) 0.76731(16) 0.0349(7) Uani 1 1 d . . . . .
C27 C 0.79600(11) 0.6008(2) 0.82379(17) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.80580(14) 0.6491(2) 0.87664(18) 0.0538(10) Uani 1 1 d . . . . .
H28 H 0.789473 0.648085 0.912954 0.065 Uiso 1 1 calc R U . . .
C29 C 0.83860(14) 0.6982(2) 0.8772(2) 0.0624(13) Uani 1 1 d . . . . .
C30 C 0.86239(13) 0.7002(2) 0.8223(2) 0.0586(11) Uani 1 1 d . . . . .
H30 H 0.884984 0.732914 0.822346 0.070 Uiso 1 1 calc R U . . .
C31 C 0.85322(11) 0.65412(19) 0.7668(2) 0.0459(8) Uani 1 1 d . . . . .
C32 C 0.76230(12) 0.5438(2) 0.82948(17) 0.0471(9) Uani 1 1 d . . . . .
H32A H 0.734834 0.558394 0.805160 0.071 Uiso 1 1 calc R U . . .
H32B H 0.759061 0.536490 0.876511 0.071 Uiso 1 1 calc R U . . .
H32C H 0.771556 0.500288 0.810397 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8493(2) 0.7505(3) 0.9355(3) 0.097(2) Uani 1 1 d . . . . .
H33A H 0.839868 0.797339 0.920782 0.146 Uiso 1 1 calc R U . . .
H33B H 0.880279 0.750893 0.949356 0.146 Uiso 1 1 calc R U . . .
H33C H 0.834568 0.736435 0.973164 0.146 Uiso 1 1 calc R U . . .
C34 C 0.87884(16) 0.6597(3) 0.7073(3) 0.0719(14) Uani 1 1 d . . . . .
H34A H 0.903591 0.628365 0.714193 0.108 Uiso 1 1 calc R U . . .
H34B H 0.888715 0.707757 0.703296 0.108 Uiso 1 1 calc R U . . .
H34C H 0.860552 0.646427 0.666326 0.108 Uiso 1 1 calc R U . . .
C35 C 0.58479(10) 0.68672(18) 0.59795(16) 0.0356(7) Uani 1 1 d . . . . .
C36 C 0.58057(10) 0.68965(18) 0.66776(16) 0.0351(7) Uani 1 1 d . . . . .
C37 C 0.56585(10) 0.75203(18) 0.69487(18) 0.0395(7) Uani 1 1 d . . . . .
H37 H 0.563655 0.754054 0.741191 0.047 Uiso 1 1 calc R U . . .
C38 C 0.55433(11) 0.81142(18) 0.65486(19) 0.0427(8) Uani 1 1 d . . . . .
C39 C 0.55743(11) 0.80710(19) 0.58555(19) 0.0418(8) Uani 1 1 d . . . . .
H39 H 0.549515 0.846201 0.557933 0.050 Uiso 1 1 calc R U . . .
C40 C 0.57206(11) 0.7458(2) 0.55672(17) 0.0423(8) Uani 1 1 d . . . . .
C41 C 0.58972(11) 0.62540(18) 0.71267(17) 0.0401(7) Uani 1 1 d . . . . .
H41A H 0.580473 0.583256 0.687469 0.060 Uiso 1 1 calc R U . . .
H41B H 0.574047 0.629421 0.751327 0.060 Uiso 1 1 calc R U . . .
H41C H 0.620476 0.622556 0.727849 0.060 Uiso 1 1 calc R U . . .
C42 C 0.53926(18) 0.8792(2) 0.6856(3) 0.0656(12) Uani 1 1 d . . . . .
H42A H 0.508103 0.883198 0.675516 0.098 Uiso 1 1 calc R U . . .
H42B H 0.552849 0.919315 0.666908 0.098 Uiso 1 1 calc R U . . .
H42C H 0.547264 0.878168 0.734066 0.098 Uiso 1 1 calc R U . . .
C43 C 0.57334(17) 0.7438(3) 0.4806(2) 0.0689(14) Uani 1 1 d . . . . .
H43A H 0.599494 0.720150 0.471220 0.103 Uiso 1 1 calc R U . . .
H43B H 0.573029 0.791516 0.463209 0.103 Uiso 1 1 calc R U . . .
H43C H 0.548313 0.718451 0.459008 0.103 Uiso 1 1 calc R U . . .
C47 C 0.78877(10) 0.81639(16) 0.74339(15) 0.0307(6) Uani 1 1 d D . . . .
H47 H 0.791462 0.833528 0.787751 0.037 Uiso 0.632(8) 1 calc R U P A 1
H47A H 0.783437 0.839336 0.783078 0.037 Uiso 0.368(8) 1 calc R U P A 2
C48 C 0.76847(10) 0.75261(16) 0.72686(15) 0.0312(6) Uani 1 1 d D . . . .
H48 H 0.757351 0.727412 0.761204 0.037 Uiso 0.632(8) 1 calc R U P A 1
H48A H 0.750930 0.734177 0.757466 0.037 Uiso 0.368(8) 1 calc R U P A 2
C54 C 0.65873(10) 0.85875(16) 0.63952(16) 0.0334(6) Uani 1 1 d D . . . .
H54 H 0.651125 0.887879 0.674080 0.040 Uiso 0.632(8) 1 calc R U P A 1
H54A H 0.650787 0.884552 0.676058 0.040 Uiso 0.368(8) 1 calc R U P A 2
C55 C 0.66875(9) 0.78883(16) 0.65078(15) 0.0304(6) Uani 1 1 d D . . . .
H55 H 0.671135 0.772361 0.695351 0.036 Uiso 0.632(8) 1 calc R U P A 1
H55A H 0.661644 0.767655 0.690333 0.036 Uiso 0.368(8) 1 calc R U P A 2
N4 N 0.7637(4) 0.7244(6) 0.6640(4) 0.030(2) Uani 0.632(8) 1 d D U P A 1
N5 N 0.8267(3) 0.9180(4) 0.7052(4) 0.039(2) Uani 0.632(8) 1 d D U P A 1
C44 C 0.7787(2) 0.7620(3) 0.6139(3) 0.0316(12) Uani 0.632(8) 1 d D U P A 1
H44 H 0.775092 0.743473 0.570047 0.038 Uiso 0.632(8) 1 calc R U P A 1
C45 C 0.7991(2) 0.8267(3) 0.6250(3) 0.0362(13) Uani 0.632(8) 1 d D U P A 1
H45 H 0.808585 0.851436 0.589014 0.043 Uiso 0.632(8) 1 calc R U P A 1
C46 C 0.8056(3) 0.8556(4) 0.6914(4) 0.0303(19) Uani 0.632(8) 1 d D U P A 1
C49 C 0.8439(3) 0.9578(5) 0.6516(5) 0.057(2) Uani 0.632(8) 1 d D U P A 1
H49A H 0.863805 0.928326 0.630616 0.086 Uiso 0.632(8) 1 calc R U P A 1
H49B H 0.859054 0.999222 0.670719 0.086 Uiso 0.632(8) 1 calc R U P A 1
H49C H 0.820321 0.972196 0.618050 0.086 Uiso 0.632(8) 1 calc R U P A 1
C50 C 0.8304(9) 0.9488(11) 0.7732(7) 0.046(3) Uani 0.632(8) 1 d D U P A 1
H50A H 0.801718 0.956573 0.785743 0.069 Uiso 0.632(8) 1 calc R U P A 1
H50B H 0.845634 0.993366 0.773558 0.069 Uiso 0.632(8) 1 calc R U P A 1
H50C H 0.846220 0.916809 0.805100 0.069 Uiso 0.632(8) 1 calc R U P A 1
N6 N 0.6756(2) 0.7406(3) 0.6005(3) 0.0274(15) Uani 0.632(8) 1 d D U P A 1
N7 N 0.6510(5) 0.9551(4) 0.5556(5) 0.0348(16) Uani 0.632(8) 1 d D U P A 1
C51 C 0.6747(2) 0.7665(3) 0.5368(3) 0.0335(12) Uani 0.632(8) 1 d D U P A 1
H51 H 0.679763 0.734988 0.502503 0.040 Uiso 0.632(8) 1 calc R U P A 1
C52 C 0.6670(2) 0.8362(3) 0.5197(3) 0.0354(13) Uani 0.632(8) 1 d D U P A 1
H52 H 0.665972 0.851099 0.474752 0.042 Uiso 0.632(8) 1 calc R U P A 1
C53 C 0.6604(8) 0.8857(6) 0.5720(6) 0.0362(18) Uani 0.632(8) 1 d D U P A 1
C56 C 0.6530(5) 0.9800(5) 0.4861(5) 0.050(2) Uani 0.632(8) 1 d D U P A 1
H56A H 0.680617 0.966736 0.472278 0.074 Uiso 0.632(8) 1 calc R U P A 1
H56B H 0.650079 1.030846 0.484559 0.074 Uiso 0.632(8) 1 calc R U P A 1
H56C H 0.629800 0.958730 0.456009 0.074 Uiso 0.632(8) 1 calc R U P A 1
C57 C 0.6262(5) 0.9981(6) 0.5974(7) 0.039(2) Uani 0.632(8) 1 d D U P A 1
H57A H 0.597495 0.978359 0.596843 0.058 Uiso 0.632(8) 1 calc R U P A 1
H57B H 0.624039 1.045780 0.580001 0.058 Uiso 0.632(8) 1 calc R U P A 1
H57C H 0.640712 0.998629 0.643285 0.058 Uiso 0.632(8) 1 calc R U P A 1
N4' N 0.7717(7) 0.7139(10) 0.6696(8) 0.033(4) Uani 0.368(8) 1 d D U P A 2
N5' N 0.8392(5) 0.9093(8) 0.7176(8) 0.041(4) Uani 0.368(8) 1 d D U P A 2
C44' C 0.8002(4) 0.7461(5) 0.6319(5) 0.0339(19) Uani 0.368(8) 1 d D U P A 2
H44' H 0.805859 0.721379 0.593307 0.041 Uiso 0.368(8) 1 calc R U P A 2
C45' C 0.8216(4) 0.8098(5) 0.6431(5) 0.037(2) Uani 0.368(8) 1 d D U P A 2
H45' H 0.838733 0.827249 0.611537 0.044 Uiso 0.368(8) 1 calc R U P A 2
C46' C 0.8174(5) 0.8483(8) 0.7024(7) 0.036(4) Uani 0.368(8) 1 d D U P A 2
C49' C 0.8650(7) 0.9416(9) 0.6687(9) 0.071(5) Uani 0.368(8) 1 d D U P A 2
H49D H 0.890472 0.913052 0.665356 0.106 Uiso 0.368(8) 1 calc R U P A 2
H49E H 0.873831 0.988595 0.683636 0.106 Uiso 0.368(8) 1 calc R U P A 2
H49F H 0.847715 0.944270 0.624919 0.106 Uiso 0.368(8) 1 calc R U P A 2
C50' C 0.8362(15) 0.9419(17) 0.7836(12) 0.049(6) Uani 0.368(8) 1 d D U P A 2
H50D H 0.806484 0.955524 0.786270 0.073 Uiso 0.368(8) 1 calc R U P A 2
H50E H 0.854574 0.983232 0.788881 0.073 Uiso 0.368(8) 1 calc R U P A 2
H50F H 0.845502 0.908369 0.819054 0.073 Uiso 0.368(8) 1 calc R U P A 2
N6' N 0.6884(4) 0.7492(5) 0.6074(6) 0.028(3) Uani 0.368(8) 1 d D U P A 2
N7' N 0.6474(10) 0.9641(9) 0.5683(10) 0.040(3) Uani 0.368(8) 1 d D U P A 2
C51' C 0.6951(4) 0.7861(5) 0.5522(5) 0.0340(19) Uani 0.368(8) 1 d D U P A 2
H51' H 0.709256 0.762086 0.520296 0.041 Uiso 0.368(8) 1 calc R U P A 2
C52' C 0.6836(4) 0.8551(6) 0.5368(6) 0.037(2) Uani 0.368(8) 1 d D U P A 2
H52' H 0.692204 0.875777 0.497937 0.045 Uiso 0.368(8) 1 calc R U P A 2
C53' C 0.6593(14) 0.8955(10) 0.5782(10) 0.036(3) Uani 0.368(8) 1 d D U P A 2
C56' C 0.6537(9) 0.9971(9) 0.5040(8) 0.046(4) Uani 0.368(8) 1 d D U P A 2
H56D H 0.683829 0.993171 0.497049 0.069 Uiso 0.368(8) 1 calc R U P A 2
H56E H 0.645727 1.046484 0.504885 0.069 Uiso 0.368(8) 1 calc R U P A 2
H56F H 0.635739 0.973624 0.467582 0.069 Uiso 0.368(8) 1 calc R U P A 2
C57' C 0.6169(9) 0.9982(12) 0.6084(13) 0.040(3) Uani 0.368(8) 1 d D U P A 2
H57D H 0.587535 0.987862 0.588769 0.060 Uiso 0.368(8) 1 calc R U P A 2
H57E H 0.621525 1.048692 0.608736 0.060 Uiso 0.368(8) 1 calc R U P A 2
H57F H 0.621603 0.980400 0.654190 0.060 Uiso 0.368(8) 1 calc R U P A 2
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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 173.53(10) . . ?
O1 U1 N1 89.12(8) . . ?
O1 U1 N2 106.65(8) . . ?
O1 U1 N3 90.04(9) . . ?
O1 U1 N4 88.46(17) . . ?
O1 U1 N6 90.04(15) . . ?
O1 U1 N4' 88.4(3) . . ?
O1 U1 N6' 90.8(2) . . ?
O2 U1 N1 92.91(9) . . ?
O2 U1 N2 79.75(9) . . ?
O2 U1 N3 93.58(9) . . ?
O2 U1 N4 85.53(18) . . ?
O2 U1 N6 85.60(16) . . ?
O2 U1 N4' 85.9(3) . . ?
O2 U1 N6' 84.1(2) . . ?
N1 U1 N2 64.73(8) . . ?
N1 U1 N4 86.7(3) . . ?
N1 U1 N6 155.94(18) . . ?
N1 U1 N4' 79.4(6) . . ?
N1 U1 N6' 146.2(3) . . ?
N2 U1 N4' 140.3(5) . . ?
N3 U1 N1 127.61(8) . . ?
N3 U1 N2 65.51(8) . . ?
N3 U1 N4 145.6(3) . . ?
N3 U1 N6 76.42(17) . . ?
N3 U1 N4' 152.9(6) . . ?
N3 U1 N6' 86.2(3) . . ?
N4 U1 N2 146.8(3) . . ?
N6 U1 N2 137.92(17) . . ?
N6 U1 N4 69.3(4) . . ?
N6' U1 N2 146.2(3) . . ?
N6' U1 N4' 66.8(7) . . ?
C1 N1 U1 135.03(19) . . ?
C1 N1 C4 105.5(2) . . ?
C4 N1 U1 118.40(18) . . ?
C5 N2 U1 117.94(19) . . ?
C9 N2 U1 117.36(18) . . ?
C9 N2 C5 120.1(2) . . ?
C10 N3 U1 117.63(19) . . ?
C13 N3 U1 137.2(2) . . ?
C13 N3 C10 104.8(3) . . ?
N1 C1 C2 110.4(3) . . ?
N1 C1 C26 124.3(3) . . ?
C2 C1 C26 124.7(3) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(3) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 C14 123.0(3) . . ?
C4 C3 C2 105.2(2) . . ?
C4 C3 C14 131.4(3) . . ?
N1 C4 C3 110.7(3) . . ?
N1 C4 C5 118.0(3) . . ?
C3 C4 C5 131.2(3) . . ?
N2 C5 C4 115.3(2) . . ?
N2 C5 C6 120.9(3) . . ?
C6 C5 C4 123.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
N2 C9 C8 120.8(3) . . ?
N2 C9 C10 115.5(3) . . ?
C8 C9 C10 123.7(3) . . ?
N3 C10 C9 118.9(3) . . ?
N3 C10 C11 111.0(3) . . ?
C11 C10 C9 130.0(3) . . ?
C10 C11 C20 130.2(3) . . ?
C12 C11 C10 105.5(3) . . ?
C12 C11 C20 124.0(3) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 H12 126.0 . . ?
N3 C13 C35 125.6(3) . . ?
C12 C13 N3 110.7(3) . . ?
C12 C13 C35 123.7(3) . . ?
C15 C14 C3 120.8(3) . . ?
C15 C14 C19 117.9(3) . . ?
C19 C14 C3 121.1(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C11 120.9(3) . . ?
C25 C20 C11 121.0(4) . . ?
C25 C20 C21 118.0(3) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.5(4) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C1 119.1(3) . . ?
C31 C26 C1 120.5(3) . . ?
C31 C26 C27 119.9(3) . . ?
C26 C27 C32 121.7(3) . . ?
C28 C27 C26 118.6(4) . . ?
C28 C27 C32 119.6(4) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 C33 122.0(5) . . ?
C30 C29 C33 119.5(5) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 118.9(4) . . ?
C26 C31 C34 121.1(3) . . ?
C30 C31 C34 119.9(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C13 120.7(3) . . ?
C40 C35 C13 119.7(3) . . ?
C40 C35 C36 119.1(3) . . ?
C35 C36 C41 121.1(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C41 119.6(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 118.1(3) . . ?
C37 C38 C42 121.1(4) . . ?
C39 C38 C42 120.8(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C43 121.3(3) . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 C43 118.8(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C47 H47 120.7 . . ?
C48 C47 H47A 118.8 . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 C46' 122.4(6) . . ?
C46 C47 H47 120.7 . . ?
C46' C47 H47A 118.8 . . ?
C47 C48 H48 118.0 . . ?
C47 C48 H48A 117.1 . . ?
N4 C48 C47 123.9(4) . . ?
N4 C48 H48 118.0 . . ?
N4' C48 C47 125.8(5) . . ?
N4' C48 H48A 117.1 . . ?
C55 C54 H54 121.4 . . ?
C55 C54 H54A 116.9 . . ?
C55 C54 C53 117.3(4) . . ?
C55 C54 C53' 126.2(6) . . ?
C53 C54 H54 121.4 . . ?
C53' C54 H54A 116.9 . . ?
C54 C55 H55 117.7 . . ?
C54 C55 H55A 118.5 . . ?
C54 C55 N6 124.5(4) . . ?
N6 C55 H55 117.7 . . ?
N6' C55 C54 122.9(5) . . ?
N6' C55 H55A 118.5 . . ?
C48 N4 U1 124.4(4) . . ?
C48 N4 C44 117.9(6) . . ?
C44 N4 U1 115.9(5) . . ?
C46 N5 C49 120.7(7) . . ?
C46 N5 C50 120.7(9) . . ?
C49 N5 C50 118.6(9) . . ?
N4 C44 H44 118.7 . . ?
N4 C44 C45 122.7(5) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
N5 C46 C47 121.0(6) . . ?
N5 C46 C45 121.9(6) . . ?
C45 C46 C47 117.1(5) . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 N6 U1 122.7(4) . . ?
C51 N6 U1 117.3(4) . . ?
C51 N6 C55 116.8(5) . . ?
C53 N7 C56 119.7(7) . . ?
C53 N7 C57 120.6(7) . . ?
C57 N7 C56 116.9(6) . . ?
N6 C51 H51 118.0 . . ?
N6 C51 C52 124.0(5) . . ?
C52 C51 H51 118.0 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.7(5) . . ?
C53 C52 H52 120.6 . . ?
N7 C53 C54 121.7(7) . . ?
N7 C53 C52 119.7(7) . . ?
C52 C53 C54 118.2(6) . . ?
N7 C56 H56A 109.5 . . ?
N7 C56 H56B 109.5 . . ?
N7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 N4' U1 120.8(8) . . ?
C48 N4' C44' 109.9(8) . . ?
C44' N4' U1 126.1(8) . . ?
C46' N5' C49' 120.3(13) . . ?
C46' N5' C50' 118.1(14) . . ?
C50' N5' C49' 121.5(14) . . ?
N4' C44' H44' 115.5 . . ?
N4' C44' C45' 128.9(9) . . ?
C45' C44' H44' 115.5 . . ?
C44' C45' H45' 120.2 . . ?
C44' C45' C46' 119.5(8) . . ?
C46' C45' H45' 120.2 . . ?
N5' C46' C47 124.6(10) . . ?
N5' C46' C45' 122.1(11) . . ?
C45' C46' C47 113.3(9) . . ?
N5' C49' H49D 109.5 . . ?
N5' C49' H49E 109.5 . . ?
N5' C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
N5' C50' H50D 109.5 . . ?
N5' C50' H50E 109.5 . . ?
N5' C50' H50F 109.5 . . ?
H50D C50' H50E 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C55 N6' U1 125.9(6) . . ?
C51' N6' U1 122.5(7) . . ?
C51' N6' C55 111.6(8) . . ?
C53' N7' C56' 118.2(13) . . ?
C53' N7' C57' 121.6(15) . . ?
C56' N7' C57' 117.3(12) . . ?
N6' C51' H51' 116.1 . . ?
N6' C51' C52' 127.8(9) . . ?
C52' C51' H51' 116.1 . . ?
C51' C52' H52' 119.2 . . ?
C51' C52' C53' 121.6(9) . . ?
C53' C52' H52' 119.2 . . ?
C54 C53' C52' 107.9(10) . . ?
N7' C53' C54 124.4(12) . . ?
N7' C53' C52' 126.0(13) . . ?
N7' C56' H56D 109.5 . . ?
N7' C56' H56E 109.5 . . ?
N7' C56' H56F 109.5 . . ?
H56D C56' H56E 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
N7' C57' H57D 109.5 . . ?
N7' C57' H57E 109.5 . . ?
N7' C57' H57F 109.5 . . ?
H57D C57' H57E 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
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
U1 O1 1.780(2) . ?
U1 O2 1.781(2) . ?
U1 N1 2.493(2) . ?
U1 N2 2.531(2) . ?
U1 N3 2.489(3) . ?
U1 N4 2.519(6) . ?
U1 N6 2.519(6) . ?
U1 N4' 2.559(12) . ?
U1 N6' 2.507(10) . ?
N1 C1 1.374(4) . ?
N1 C4 1.390(4) . ?
N2 C5 1.362(4) . ?
N2 C9 1.358(4) . ?
N3 C10 1.388(4) . ?
N3 C13 1.382(4) . ?
C1 C2 1.381(4) . ?
C1 C26 1.480(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(4) . ?
C3 C4 1.402(4) . ?
C3 C14 1.484(4) . ?
C4 C5 1.443(4) . ?
C5 C6 1.399(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(4) . ?
C9 C10 1.444(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.397(4) . ?
C11 C20 1.483(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 C35 1.482(4) . ?
C14 C15 1.381(4) . ?
C14 C19 1.396(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(6) . ?
C20 C25 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.414(5) . ?
C26 C31 1.393(5) . ?
C27 C28 1.390(5) . ?
C27 C32 1.507(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(7) . ?
C29 C30 1.389(7) . ?
C29 C33 1.522(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(5) . ?
C31 C34 1.507(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.407(4) . ?
C35 C40 1.404(5) . ?
C36 C37 1.390(4) . ?
C36 C41 1.505(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C38 C39 1.392(5) . ?
C38 C42 1.511(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C40 C43 1.515(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 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 H47 0.9300 . ?
C47 H47A 0.9300 . ?
C47 C48 1.372(4) . ?
C47 C46 1.418(7) . ?
C47 C46' 1.408(12) . ?
C48 H48 0.9300 . ?
C48 H48A 0.9300 . ?
C48 N4 1.345(7) . ?
C48 N4' 1.363(12) . ?
C54 H54 0.9300 . ?
C54 H54A 0.9300 . ?
C54 C55 1.362(4) . ?
C54 C53 1.438(8) . ?
C54 C53' 1.400(12) . ?
C55 H55 0.9300 . ?
C55 H55A 0.9300 . ?
C55 N6 1.382(7) . ?
C55 N6' 1.339(11) . ?
N4 C44 1.349(8) . ?
N5 C46 1.353(8) . ?
N5 C49 1.455(8) . ?
N5 C50 1.458(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.413(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N6 C51 1.350(7) . ?
N7 C53 1.367(7) . ?
N7 C56 1.463(7) . ?
N7 C57 1.444(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.426(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
N4' C44' 1.365(12) . ?
N5' C46' 1.343(12) . ?
N5' C49' 1.464(13) . ?
N5' C50' 1.457(13) . ?
C44' H44' 0.9300 . ?
C44' C45' 1.371(11) . ?
C45' H45' 0.9300 . ?
C45' C46' 1.402(12) . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
N6' C51' 1.335(11) . ?
N7' C53' 1.347(12) . ?
N7' C56' 1.453(13) . ?
N7' C57' 1.455(13) . ?
C51' H51' 0.9300 . ?
C51' C52' 1.367(11) . ?
C52' H52' 0.9300 . ?
C52' C53' 1.405(15) . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
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
U1 N1 C1 C2 -165.5(2) . . . . ?
U1 N1 C1 C26 23.2(5) . . . . ?
U1 N1 C4 C3 169.31(19) . . . . ?
U1 N1 C4 C5 -8.1(3) . . . . ?
U1 N2 C5 C4 25.4(3) . . . . ?
U1 N2 C5 C6 -153.8(2) . . . . ?
U1 N2 C9 C8 154.2(2) . . . . ?
U1 N2 C9 C10 -25.1(3) . . . . ?
U1 N3 C10 C9 4.9(4) . . . . ?
U1 N3 C10 C11 -174.4(2) . . . . ?
U1 N3 C13 C12 172.0(2) . . . . ?
U1 N3 C13 C35 -10.3(5) . . . . ?
U1 N4 C44 C45 166.5(6) . . . . ?
U1 N6 C51 C52 -161.2(5) . . . . ?
U1 N4' C44' C45' 155.7(11) . . . . ?
U1 N6' C51' C52' -179.2(9) . . . . ?
N1 C1 C2 C3 -2.7(4) . . . . ?
N1 C1 C26 C27 68.8(4) . . . . ?
N1 C1 C26 C31 -119.5(4) . . . . ?
N1 C4 C5 N2 -11.5(4) . . . . ?
N1 C4 C5 C6 167.7(3) . . . . ?
N2 C5 C6 C7 -0.5(5) . . . . ?
N2 C9 C10 N3 13.6(4) . . . . ?
N2 C9 C10 C11 -167.4(3) . . . . ?
N3 C10 C11 C12 0.6(4) . . . . ?
N3 C10 C11 C20 -173.5(3) . . . . ?
N3 C13 C35 C36 -72.7(5) . . . . ?
N3 C13 C35 C40 115.1(4) . . . . ?
C1 N1 C4 C3 -0.8(3) . . . . ?
C1 N1 C4 C5 -178.2(3) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C1 C2 C3 C14 -172.1(3) . . . . ?
C1 C26 C27 C28 174.4(3) . . . . ?
C1 C26 C27 C32 -2.5(5) . . . . ?
C1 C26 C31 C30 -172.7(3) . . . . ?
C1 C26 C31 C34 8.7(5) . . . . ?
C2 C1 C26 C27 -101.3(4) . . . . ?
C2 C1 C26 C31 70.4(5) . . . . ?
C2 C3 C4 N1 -0.8(3) . . . . ?
C2 C3 C4 C5 176.1(3) . . . . ?
C2 C3 C14 C15 -53.7(4) . . . . ?
C2 C3 C14 C19 120.9(3) . . . . ?
C3 C4 C5 N2 171.7(3) . . . . ?
C3 C4 C5 C6 -9.1(5) . . . . ?
C3 C14 C15 C16 176.1(3) . . . . ?
C3 C14 C19 C18 -175.2(3) . . . . ?
C4 N1 C1 C2 2.1(3) . . . . ?
C4 N1 C1 C26 -169.2(3) . . . . ?
C4 C3 C14 C15 133.7(3) . . . . ?
C4 C3 C14 C19 -51.6(5) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C5 N2 C9 C8 -1.3(4) . . . . ?
C5 N2 C9 C10 179.5(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 N2 0.1(5) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C8 C9 C10 N3 -165.7(3) . . . . ?
C8 C9 C10 C11 13.4(5) . . . . ?
C9 N2 C5 C4 -179.3(3) . . . . ?
C9 N2 C5 C6 1.5(4) . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
C9 C10 C11 C20 7.4(6) . . . . ?
C10 N3 C13 C12 -0.7(4) . . . . ?
C10 N3 C13 C35 177.0(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C20 C21 59.2(5) . . . . ?
C10 C11 C20 C25 -124.9(4) . . . . ?
C11 C12 C13 N3 1.1(4) . . . . ?
C11 C12 C13 C35 -176.6(3) . . . . ?
C11 C20 C21 C22 176.9(3) . . . . ?
C11 C20 C25 C24 -177.0(3) . . . . ?
C12 C11 C20 C21 -114.0(4) . . . . ?
C12 C11 C20 C25 62.0(5) . . . . ?
C12 C13 C35 C36 104.6(4) . . . . ?
C12 C13 C35 C40 -67.5(5) . . . . ?
C13 N3 C10 C9 179.3(3) . . . . ?
C13 N3 C10 C11 0.0(4) . . . . ?
C13 C35 C36 C37 -175.2(3) . . . . ?
C13 C35 C36 C41 1.9(5) . . . . ?
C13 C35 C40 C39 175.2(3) . . . . ?
C13 C35 C40 C43 -4.0(5) . . . . ?
C14 C3 C4 N1 172.7(3) . . . . ?
C14 C3 C4 C5 -10.3(5) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C14 C19 C18 -0.4(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C14 -0.8(5) . . . . ?
C19 C14 C15 C16 1.3(5) . . . . ?
C20 C11 C12 C13 173.5(3) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C20 C25 C24 -0.9(5) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C26 C1 C2 C3 168.6(3) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
C27 C26 C31 C34 -179.7(4) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C27 C28 C29 C33 -179.6(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C29 C30 C31 C34 178.0(4) . . . . ?
C31 C26 C27 C28 2.7(5) . . . . ?
C31 C26 C27 C32 -174.2(3) . . . . ?
C32 C27 C28 C29 174.3(3) . . . . ?
C33 C29 C30 C31 -178.7(4) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C35 C40 C39 2.9(5) . . . . ?
C36 C35 C40 C43 -176.3(4) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C36 C37 C38 C42 -178.8(4) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C35 -1.0(5) . . . . ?
C38 C39 C40 C43 178.1(4) . . . . ?
C40 C35 C36 C37 -3.0(5) . . . . ?
C40 C35 C36 C41 174.1(3) . . . . ?
C41 C36 C37 C38 -175.9(3) . . . . ?
C42 C38 C39 C40 178.7(4) . . . . ?
C47 C48 N4 U1 -165.9(5) . . . . ?
C47 C48 N4 C44 -1.9(15) . . . . ?
C47 C48 N4' U1 -158.1(6) . . . . ?
C47 C48 N4' C44' 3(2) . . . . ?
C48 C47 C46 N5 -178.6(7) . . . . ?
C48 C47 C46 C45 1.6(9) . . . . ?
C48 C47 C46' N5' -177.5(13) . . . . ?
C48 C47 C46' C45' 2.0(17) . . . . ?
C48 N4 C44 C45 1.2(15) . . . . ?
C48 N4' C44' C45' -4(3) . . . . ?
C54 C55 N6 U1 163.2(3) . . . . ?
C54 C55 N6 C51 4.1(8) . . . . ?
C54 C55 N6' U1 175.5(4) . . . . ?
C54 C55 N6' C51' -2.2(12) . . . . ?
C55 C54 C53 N7 -179.9(14) . . . . ?
C55 C54 C53 C52 8(2) . . . . ?
C55 C54 C53' N7' 177(3) . . . . ?
C55 C54 C53' C52' -17(4) . . . . ?
C55 N6 C51 C52 -1.0(9) . . . . ?
C55 N6' C51' C52' -1.4(17) . . . . ?
N4 C44 C45 C46 1.0(12) . . . . ?
C44 C45 C46 C47 -2.3(11) . . . . ?
C44 C45 C46 N5 177.9(8) . . . . ?
C46 C47 C48 N4 0.5(9) . . . . ?
C49 N5 C46 C47 179.8(8) . . . . ?
C49 N5 C46 C45 -0.5(14) . . . . ?
C50 N5 C46 C47 -3.7(18) . . . . ?
C50 N5 C46 C45 176.0(14) . . . . ?
N6 C51 C52 C53 1.7(15) . . . . ?
C51 C52 C53 C54 -5(2) . . . . ?
C51 C52 C53 N7 -177.6(13) . . . . ?
C53 C54 C55 N6 -7.5(13) . . . . ?
C56 N7 C53 C54 -179.9(16) . . . . ?
C56 N7 C53 C52 -8(3) . . . . ?
C57 N7 C53 C54 -20(3) . . . . ?
C57 N7 C53 C52 152.7(15) . . . . ?
N4' C44' C45' C46' 4(2) . . . . ?
C44' C45' C46' C47 -2.7(19) . . . . ?
C44' C45' C46' N5' 176.7(14) . . . . ?
C46' C47 C48 N4' -2.4(17) . . . . ?
C49' N5' C46' C47 -174.3(15) . . . . ?
C49' N5' C46' C45' 6(3) . . . . ?
C50' N5' C46' C47 5(3) . . . . ?
C50' N5' C46' C45' -174(3) . . . . ?
N6' C51' C52' C53' -5(3) . . . . ?
C51' C52' C53' C54 13(4) . . . . ?
C51' C52' C53' N7' 178(3) . . . . ?
C53' C54 C55 N6' 13(3) . . . . ?
C56' N7' C53' C54 174(3) . . . . ?
C56' N7' C53' C52' 11(5) . . . . ?
C57' N7' C53' C54 -26(5) . . . . ?
C57' N7' C53' C52' 171(3) . . . . ?
