#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569141.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_1569141
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_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   mixed
_audit_creation_date             2022-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.564(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.361(12)
_cell_length_b                   17.160(4)
_cell_length_c                   36.437(13)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    270.00
_cell_measurement_theta_max      27.531
_cell_measurement_theta_min      2.578
_cell_volume                     25291(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            143659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    3.921
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         3.220
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         29048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+274.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23507
_reflns_number_total             29048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_270K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569141
_shelx_shelxl_version_number     2016/6
_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.
;
_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 O(H,H) groups
2.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
2.b Ternary CH refined with riding coordinates:
 C100(H100), C101(H101), C98(H98), C99(H99), C97(H97), C102(H102), C95(H95),
 C96(H96), C72(H72), C73(H73), C75(H75), C74(H74), C71(H71), C76(H76), C78(H78),
  C77(H77)
2.c Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C79(H79A,H79B), C8(H8A,H8B), C83(H83A,H83B), C85(H85A,H85B),
 C26(H26A,H26B), C91(H91A,H91B), C89(H89A,H89B), C44(H44A,H44B), C87(H87A,H87B),
  C56(H56A,H56B), C66(H66A,H66B), C64(H64A,H64B), C62(H62A,H62B), C61(H61A,
 H61B), C70(H70A,H70B), C58(H58A,H58B), C68(H68A,H68B), C81(H81A,H81B)
2.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C3(H3), C51(H51), C28(H28), C6(H6), C31(H31), C4(H4), C27(H27),
 C45(H45), C25(H25), C30(H30), C43(H43), C7(H7), C52(H52), C46(H46), C12(H12),
 C53(H53), C10(H10), C42(H42), C9(H9), C13(H13), C54(H54), C49(H49), C39(H39),
 C24(H24), C33(H33), C35(H35), C18(H18), C15(H15), C40(H40), C17(H17), C48(H48),
  C36(H36), C34(H34), C16(H16), C22(H22)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.83014(2) 0.13977(2) 0.34254(2) 0.02657(5) Uani 1 1 d . . . . .
U2 U 0.84302(2) -0.06545(2) 0.29069(2) 0.02743(5) Uani 1 1 d . . . . .
U3 U 0.90830(2) 0.08284(2) 0.36003(2) 0.04466(7) Uani 1 1 d . . . . .
O14 O 0.81239(10) -0.1832(2) 0.24038(14) 0.0369(9) Uani 1 1 d . . . . .
O12 O 0.78218(9) 0.0638(2) 0.28250(14) 0.0359(9) Uani 1 1 d . . . . .
O13 O 0.79341(10) -0.0624(2) 0.28316(16) 0.0406(10) Uani 1 1 d . . . . .
O2 O 0.82498(11) 0.1963(2) 0.29779(15) 0.0396(9) Uani 1 1 d . . . . .
O1 O 0.83280(11) 0.0855(2) 0.38650(15) 0.0414(10) Uani 1 1 d . . . . .
O8 O 0.88704(10) 0.1670(2) 0.38575(15) 0.0417(10) Uani 1 1 d . . . . .
O10 O 0.84072(10) 0.2548(2) 0.38700(14) 0.0394(9) Uani 1 1 d . . . . .
O15 O 0.85901(10) -0.1511(2) 0.25199(16) 0.0426(10) Uani 1 1 d . . . . .
O4 O 0.82353(13) -0.0085(3) 0.24035(17) 0.0504(11) Uani 1 1 d . . . . .
O3 O 0.86088(11) -0.1276(3) 0.33953(15) 0.0463(11) Uani 1 1 d . . . . .
O9 O 0.89605(11) -0.0298(3) 0.31683(19) 0.0580(14) Uani 1 1 d . . . . .
O7 O 0.85616(9) 0.0437(2) 0.33184(16) 0.0404(10) Uani 1 1 d . . . . .
O6 O 0.89343(12) 0.1414(3) 0.31074(18) 0.0544(12) Uani 1 1 d . . . . .
O16 O 0.77731(10) 0.1972(3) 0.31923(15) 0.0519(12) Uani 1 1 d . . . . .
H16A H 0.778193 0.206228 0.342876 0.078 Uiso 1 1 d R U . . .
H16B H 0.762013 0.163519 0.304326 0.078 Uiso 1 1 d R U . . .
O18 O 0.95084(11) 0.1876(3) 0.40353(18) 0.0531(13) Uani 1 1 d . . . . .
O31 O 0.69920(10) 0.8480(2) 0.60440(15) 0.0418(10) Uani 1 1 d . . . . .
O33 O 0.80085(12) 1.0638(3) 0.55743(17) 0.0534(12) Uani 1 1 d . . . . .
N26 N 0.78674(12) 0.6887(3) 0.68535(17) 0.0353(11) Uani 1 1 d . . . . .
N34 N 0.79277(12) 0.8789(3) 0.67374(16) 0.0337(10) Uani 1 1 d . . . . .
O5 O 0.92726(13) 0.0271(3) 0.41134(19) 0.0664(15) Uani 1 1 d . . . . .
N36 N 0.70672(12) 0.7189(3) 0.62660(16) 0.0337(10) Uani 1 1 d . . . . .
O27 O 0.79062(12) 0.5706(2) 0.65822(17) 0.0476(11) Uani 1 1 d . . . . .
O32 O 0.76850(11) 0.9778(3) 0.61996(15) 0.0466(11) Uani 1 1 d . . . . .
O28 O 0.86461(13) 0.7061(3) 0.68624(19) 0.0558(13) Uani 1 1 d . . . . .
N24 N 0.69992(12) 0.5356(3) 0.58484(16) 0.0354(10) Uani 1 1 d . . . . .
O26 O 0.72474(11) 0.4542(3) 0.56250(16) 0.0473(11) Uani 1 1 d . . . . .
O11 O 0.88547(14) 0.2239(3) 0.45664(18) 0.0705(17) Uani 1 1 d . . . . .
N1 N 0.83764(13) 0.5893(3) 0.50577(18) 0.0378(11) Uani 1 1 d . . . . .
O19 O 0.91875(12) 0.3532(3) 0.31337(19) 0.0617(14) Uani 1 1 d . . . . .
N27 N 0.83091(12) 0.7709(3) 0.69919(17) 0.0358(11) Uani 1 1 d . . . . .
N3 N 0.61355(11) -0.0899(3) 0.13432(17) 0.0371(11) Uani 1 1 d . . . . .
O29 O 0.89389(13) 0.7880(3) 0.61977(18) 0.0576(13) Uani 1 1 d . . . . .
N5 N 0.81726(16) -0.4368(3) 0.08830(19) 0.0437(13) Uani 1 1 d . . . . .
N19 N 1.02400(16) 0.3507(4) 0.3578(3) 0.0678(19) Uani 1 1 d . . . . .
N31 N 0.84679(13) 1.0227(3) 0.56360(17) 0.0402(12) Uani 1 1 d . . . . .
N8 N 0.98900(14) 0.2131(4) 0.3898(2) 0.0576(16) Uani 1 1 d . . . . .
N7 N 1.00598(14) 0.1589(4) 0.4555(3) 0.0631(18) Uani 1 1 d . . . . .
N17 N 1.05814(14) 0.2263(4) 0.4884(3) 0.067(2) Uani 1 1 d . . . . .
O30 O 0.63397(13) 0.7347(3) 0.50180(18) 0.0557(13) Uani 1 1 d . . . . .
O17 O 0.95830(14) 0.0502(4) 0.3619(3) 0.083(2) Uani 1 1 d . . . . .
H17A H 0.971055 0.089609 0.371606 0.124 Uiso 1 1 d R U . . .
H17B H 0.952084 0.043670 0.334732 0.124 Uiso 1 1 d R U . . .
N35 N 0.74975(12) 0.7989(3) 0.66423(17) 0.0343(10) Uani 1 1 d . . . . .
N16 N 1.07254(15) 0.2242(4) 0.5648(3) 0.068(2) Uani 1 1 d . . . . .
N14 N 1.01860(15) 0.1662(4) 0.5313(3) 0.069(2) Uani 1 1 d . . . . .
O24 O 1.06025(14) 0.4548(4) 0.3877(2) 0.0739(17) Uani 1 1 d . . . . .
N4 N 0.47685(16) -0.0112(5) -0.0939(2) 0.071(2) Uani 1 1 d . . . . .
N13 N 1.02115(15) 0.2182(4) 0.5896(3) 0.070(2) Uani 1 1 d . . . . .
N23 N 0.66946(13) 0.4890(3) 0.51380(17) 0.0383(11) Uani 1 1 d . . . . .
N15 N 1.07863(15) 0.2575(4) 0.6283(3) 0.070(2) Uani 1 1 d . . . . .
N25 N 0.74374(12) 0.6075(3) 0.65119(17) 0.0365(11) Uani 1 1 d . . . . .
C37 C 0.83459(14) -0.1969(3) 0.23497(19) 0.0342(12) Uani 1 1 d . . . . .
N37 N 0.66236(12) 0.6458(3) 0.56125(17) 0.0373(11) Uani 1 1 d . . . . .
N38 N 0.63367(13) 0.6026(3) 0.48929(18) 0.0429(12) Uani 1 1 d . . . . .
C23 C 0.67265(13) -0.0734(3) 0.20490(19) 0.0351(12) Uani 1 1 d . . . . .
C19 C 0.77326(13) -0.0059(3) 0.27236(17) 0.0314(12) Uani 1 1 d . . . . .
N28 N 0.86359(13) 0.8404(3) 0.69054(18) 0.0413(12) Uani 1 1 d . . . . .
O23 O 1.07952(12) 0.3394(3) 0.4814(2) 0.0721(17) Uani 1 1 d . . . . .
N29 N 0.88215(13) 0.8929(3) 0.64744(19) 0.0427(12) Uani 1 1 d . . . . .
N32 N 0.84499(13) 1.0050(3) 0.62249(18) 0.0438(13) Uani 1 1 d . . . . .
N6 N 0.77260(15) -0.2584(4) -0.1154(2) 0.0533(15) Uani 1 1 d . . . . .
N30 N 0.88353(14) 0.9116(3) 0.58817(18) 0.0450(13) Uani 1 1 d . . . . .
N33 N 0.82395(13) 0.9470(3) 0.66104(17) 0.0370(11) Uani 1 1 d . . . . .
C20 C 0.73758(12) -0.0270(3) 0.24660(18) 0.0278(11) Uani 1 1 d . . . . .
O22 O 1.10915(13) 0.3234(3) 0.6099(2) 0.083(2) Uani 1 1 d . . . . .
C100 C 0.73284(14) 0.6717(3) 0.66471(19) 0.0331(12) Uani 1 1 d . . . . .
H100 H 0.726893 0.654628 0.684605 0.040 Uiso 1 1 calc R U . . .
C21 C 0.71665(13) 0.0189(3) 0.25033(19) 0.0335(12) Uani 1 1 d . . . . .
H21 H 0.724254 0.065465 0.266515 0.040 Uiso 1 1 calc R U . . .
O21 O 0.97016(13) 0.2013(4) 0.5205(2) 0.0797(18) Uani 1 1 d . . . . .
O20 O 0.88995(12) 0.5531(3) 0.3013(2) 0.0647(15) Uani 1 1 d . . . . .
N2 N 0.7254(3) 0.7130(5) 0.5497(3) 0.088(3) Uani 1 1 d . . . . .
N22 N 0.98056(16) 0.6972(4) 0.3571(3) 0.0702(19) Uani 1 1 d . . . . .
N12 N 0.92287(15) 0.6610(4) 0.3185(3) 0.0675(19) Uani 1 1 d . . . . .
O25 O 1.03378(14) 0.6499(4) 0.3921(2) 0.0787(18) Uani 1 1 d . . . . .
C1 C 0.86314(15) 0.2688(3) 0.4299(2) 0.0389(13) Uani 1 1 d . . . . .
C2 C 0.86160(14) 0.3486(3) 0.4464(2) 0.0348(12) Uani 1 1 d . . . . .
C3 C 0.88646(16) 0.3716(4) 0.4915(2) 0.0445(15) Uani 1 1 d . . . . .
H3 H 0.903635 0.337705 0.511380 0.053 Uiso 1 1 calc R U . . .
C93 C 0.67213(14) 0.6978(4) 0.5986(2) 0.0404(14) Uani 1 1 d . . . . .
H93A H 0.658981 0.744986 0.586241 0.049 Uiso 1 1 calc R U . . .
H93B H 0.667172 0.673133 0.617862 0.049 Uiso 1 1 calc R U . . .
C101 C 0.66676(14) 0.5627(3) 0.56664(19) 0.0328(12) Uani 1 1 d . . . . .
H101 H 0.659116 0.541375 0.583811 0.039 Uiso 1 1 calc R U . . .
C79 C 0.66047(17) 0.4377(4) 0.4767(2) 0.0419(14) Uani 1 1 d . . . . .
H79A H 0.641205 0.407852 0.468153 0.050 Uiso 1 1 calc R U . . .
H79B H 0.678425 0.401284 0.487422 0.050 Uiso 1 1 calc R U . . .
C88 C 0.82799(16) 1.0339(3) 0.5789(2) 0.0398(13) Uani 1 1 d . . . . .
C98 C 0.82597(14) 0.8502(3) 0.70808(19) 0.0321(12) Uani 1 1 d . . . . .
H98 H 0.832372 0.856373 0.739127 0.038 Uiso 1 1 calc R U . . .
C38 C 0.83260(14) -0.2670(3) 0.20911(19) 0.0340(12) Uani 1 1 d . . . . .
C99 C 0.76305(14) 0.7267(3) 0.6899(2) 0.0331(12) Uani 1 1 d . . . . .
H99 H 0.771896 0.733721 0.722050 0.040 Uiso 1 1 calc R U . . .
C97 C 0.84807(15) 0.8982(4) 0.7004(2) 0.0360(12) Uani 1 1 d . . . . .
H97 H 0.864281 0.929543 0.727227 0.043 Uiso 1 1 calc R U . . .
C8 C 0.86071(17) 0.5776(4) 0.4928(3) 0.0439(15) Uani 1 1 d . . . . .
H8A H 0.854988 0.614473 0.468933 0.053 Uiso 1 1 calc R U . . .
H8B H 0.883085 0.589151 0.519120 0.053 Uiso 1 1 calc R U . . .
C86 C 0.88691(16) 0.8560(4) 0.6185(2) 0.0440(15) Uani 1 1 d . . . . .
C51 C 0.80586(18) -0.2643(4) -0.0338(2) 0.0489(16) Uani 1 1 d . . . . .
H51 H 0.823281 -0.244056 -0.005782 0.059 Uiso 1 1 calc R U . . .
C82 C 0.77511(15) 0.6168(3) 0.6637(2) 0.0351(12) Uani 1 1 d . . . . .
C80 C 0.70052(15) 0.4894(3) 0.5546(2) 0.0365(13) Uani 1 1 d . . . . .
C90 C 0.79271(15) 0.9386(3) 0.6492(2) 0.0376(13) Uani 1 1 d . . . . .
C28 C 0.58489(15) -0.0047(4) 0.0705(2) 0.0438(15) Uani 1 1 d . . . . .
H28 H 0.582506 0.044732 0.058411 0.053 Uiso 1 1 calc R U . . .
C32 C 0.53408(15) -0.0476(4) -0.0058(2) 0.0429(14) Uani 1 1 d . . . . .
C83 C 0.82183(14) 0.7052(3) 0.7142(2) 0.0367(13) Uani 1 1 d . . . . .
H83A H 0.828875 0.715192 0.745035 0.044 Uiso 1 1 calc R U . . .
H83B H 0.833579 0.659528 0.715246 0.044 Uiso 1 1 calc R U . . .
C11 C 0.79492(17) 0.6262(4) 0.5274(2) 0.0433(14) Uani 1 1 d . . . . .
C6 C 0.83583(16) 0.4743(4) 0.4316(2) 0.0412(14) Uani 1 1 d . . . . .
H6 H 0.819126 0.508973 0.411416 0.049 Uiso 1 1 calc R U . . .
C14 C 0.77143(19) 0.6531(4) 0.5365(3) 0.0491(16) Uani 1 1 d . . . . .
C31 C 0.59395(15) -0.1488(4) 0.1074(2) 0.0456(15) Uani 1 1 d . . . . .
H31 H 0.597600 -0.198289 0.120035 0.055 Uiso 1 1 calc R U . . .
C4 C 0.88528(15) 0.4441(4) 0.5061(2) 0.0401(14) Uani 1 1 d . . . . .
H4 H 0.901517 0.458721 0.536164 0.048 Uiso 1 1 calc R U . . .
C27 C 0.60950(15) -0.0191(4) 0.1157(2) 0.0450(15) Uani 1 1 d . . . . .
H27 H 0.623743 0.021067 0.134035 0.054 Uiso 1 1 calc R U . . .
C45 C 0.84018(18) -0.4165(4) 0.0822(2) 0.0482(16) Uani 1 1 d . . . . .
H45 H 0.862380 -0.426484 0.105199 0.058 Uiso 1 1 calc R U . . .
C25 C 0.72578(13) -0.0955(3) 0.22097(19) 0.0322(12) Uani 1 1 d . . . . .
H25 H 0.739575 -0.125751 0.217693 0.039 Uiso 1 1 calc R U . . .
C30 C 0.56870(15) -0.1384(4) 0.0619(2) 0.0443(15) Uani 1 1 d . . . . .
H30 H 0.555316 -0.180172 0.044355 0.053 Uiso 1 1 calc R U . . .
C47 C 0.79814(16) -0.3667(4) 0.0073(2) 0.0404(14) Uani 1 1 d . . . . .
C92 C 0.71694(14) 0.7939(3) 0.6289(2) 0.0339(12) Uani 1 1 d . . . . .
C43 C 0.80702(16) -0.3204(4) 0.1914(2) 0.0430(14) Uani 1 1 d . . . . .
H43 H 0.790471 -0.312857 0.195182 0.052 Uiso 1 1 calc R U . . .
C7 C 0.83645(15) 0.4002(3) 0.4166(2) 0.0382(13) Uani 1 1 d . . . . .
H7 H 0.820042 0.385188 0.386653 0.046 Uiso 1 1 calc R U . . .
C52 C 0.7969(2) -0.2305(4) -0.0744(3) 0.0537(17) Uani 1 1 d . . . . .
H52 H 0.808300 -0.186581 -0.072878 0.064 Uiso 1 1 calc R U . . .
C46 C 0.83117(17) -0.3812(4) 0.0425(2) 0.0470(15) Uani 1 1 d . . . . .
H46 H 0.847403 -0.366808 0.039151 0.056 Uiso 1 1 calc R U . . .
C85 C 0.89123(16) 0.8573(4) 0.6899(2) 0.0459(16) Uani 1 1 d . . . . .
H85A H 0.903061 0.809214 0.694752 0.055 Uiso 1 1 calc R U . . .
H85B H 0.906172 0.892024 0.715034 0.055 Uiso 1 1 calc R U . . .
C29 C 0.56317(13) -0.0654(4) 0.0422(2) 0.0370(13) Uani 1 1 d . . . . .
C84 C 0.85419(15) 0.7660(4) 0.6913(2) 0.0393(13) Uani 1 1 d . . . . .
C26 C 0.63791(14) -0.1018(4) 0.1850(2) 0.0438(15) Uani 1 1 d . . . . .
H26A H 0.638864 -0.156953 0.191579 0.053 Uiso 1 1 calc R U . . .
H26B H 0.629982 -0.074751 0.200108 0.053 Uiso 1 1 calc R U . . .
C91 C 0.76724(15) 0.8726(3) 0.6804(2) 0.0376(13) Uani 1 1 d . . . . .
H91A H 0.751561 0.914851 0.664248 0.045 Uiso 1 1 calc R U . . .
H91B H 0.777176 0.878198 0.712636 0.045 Uiso 1 1 calc R U . . .
C89 C 0.83425(17) 1.0178(3) 0.6510(2) 0.0415(14) Uani 1 1 d . . . . .
H89A H 0.815942 1.054356 0.635776 0.050 Uiso 1 1 calc R U . . .
H89B H 0.852199 1.041411 0.679474 0.050 Uiso 1 1 calc R U . . .
C55 C 0.97962(16) 0.1871(4) 0.4155(3) 0.057(2) Uani 1 1 d . . . . .
C102 C 0.64553(15) 0.5316(4) 0.5160(2) 0.0380(13) Uani 1 1 d . . . . .
H102 H 0.627333 0.498157 0.509251 0.046 Uiso 1 1 calc R U . . .
C12 C 0.78373(16) 0.5911(4) 0.4861(2) 0.0443(15) Uani 1 1 d . . . . .
H12 H 0.761390 0.579551 0.465073 0.053 Uiso 1 1 calc R U . . .
C53 C 0.75635(19) -0.3212(5) -0.1167(3) 0.061(2) Uani 1 1 d . . . . .
H53 H 0.739795 -0.341736 -0.145115 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8286(2) 0.6401(5) 0.5580(3) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.837326 0.661286 0.586578 0.078 Uiso 1 1 calc R U . . .
C94 C 0.64273(15) 0.6681(4) 0.5159(2) 0.0412(14) Uani 1 1 d . . . . .
C42 C 0.8064(2) -0.3848(4) 0.1683(3) 0.0539(18) Uani 1 1 d . . . . .
H42 H 0.789264 -0.420651 0.156390 0.065 Uiso 1 1 calc R U . . .
C95 C 0.87892(16) 0.9894(4) 0.5984(2) 0.0417(14) Uani 1 1 d . . . . .
H95 H 0.897043 1.024280 0.606300 0.050 Uiso 1 1 calc R U . . .
C96 C 0.87740(15) 0.9764(4) 0.6398(2) 0.0399(13) Uani 1 1 d . . . . .
H96 H 0.894786 1.005584 0.666845 0.048 Uiso 1 1 calc R U . . .
C9 C 0.84911(19) 0.6226(5) 0.5460(3) 0.063(2) Uani 1 1 d . . . . .
H9 H 0.871518 0.634014 0.566263 0.076 Uiso 1 1 calc R U . . .
C13 C 0.80539(16) 0.5732(4) 0.4763(2) 0.0425(14) Uani 1 1 d . . . . .
H13 H 0.797518 0.549478 0.448598 0.051 Uiso 1 1 calc R U . . .
C54 C 0.76254(18) -0.3574(4) -0.0785(2) 0.0523(17) Uani 1 1 d . . . . .
H54 H 0.749908 -0.399487 -0.081052 0.063 Uiso 1 1 calc R U . . .
C41 C 0.83053(19) -0.3971(4) 0.1624(2) 0.0457(16) Uani 1 1 d . . . . .
C59 C 0.91210(19) 0.5859(5) 0.3030(3) 0.062(2) Uani 1 1 d . . . . .
C49 C 0.7850(2) -0.4251(4) 0.0549(3) 0.0537(19) Uani 1 1 d . . . . .
H49 H 0.769425 -0.439869 0.059504 0.064 Uiso 1 1 calc R U . . .
C39 C 0.85751(17) -0.2801(5) 0.2037(2) 0.0546(19) Uani 1 1 d . . . . .
H39 H 0.874795 -0.244653 0.215684 0.066 Uiso 1 1 calc R U . . .
C24 C 0.69314(14) -0.1184(3) 0.2003(2) 0.0364(13) Uani 1 1 d . . . . .
H24 H 0.685207 -0.164241 0.183330 0.044 Uiso 1 1 calc R U . . .
C60 C 1.00042(19) 0.1965(4) 0.5447(3) 0.065(2) Uani 1 1 d . . . . .
C57 C 0.94255(19) 0.3629(5) 0.3129(3) 0.0551(18) Uani 1 1 d . . . . .
C63 C 1.08863(17) 0.2726(5) 0.6017(3) 0.069(3) Uani 1 1 d . . . . .
C33 C 0.53292(18) 0.0148(5) -0.0299(3) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.551209 0.047270 -0.017190 0.073 Uiso 1 1 calc R U . . .
C44 C 0.8281(2) -0.4658(4) 0.1341(3) 0.0554(19) Uani 1 1 d . . . . .
H44A H 0.849370 -0.491298 0.149616 0.067 Uiso 1 1 calc R U . . .
H44B H 0.812202 -0.503325 0.130315 0.067 Uiso 1 1 calc R U . . .
C67 C 1.0325(2) 0.4271(5) 0.3598(3) 0.0585(19) Uani 1 1 d . . . . .
C35 C 0.47818(19) -0.0724(5) -0.0708(3) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.459558 -0.104046 -0.084759 0.077 Uiso 1 1 calc R U . . .
C87 C 0.89358(16) 0.8952(5) 0.5588(2) 0.0509(17) Uani 1 1 d . . . . .
H87A H 0.910052 0.933159 0.564931 0.061 Uiso 1 1 calc R U . . .
H87B H 0.903768 0.844107 0.566276 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7394(2) 0.6247(5) 0.5121(3) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.732399 0.584961 0.490801 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7799(2) 0.7110(5) 0.5688(3) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.801301 0.731004 0.586969 0.078 Uiso 1 1 calc R U . . .
C56 C 0.96555(19) 0.2318(5) 0.3412(3) 0.070(2) Uani 1 1 d . . . . .
H56A H 0.969128 0.196218 0.323849 0.084 Uiso 1 1 calc R U . . .
H56B H 0.943282 0.223378 0.331895 0.084 Uiso 1 1 calc R U . . .
C72 C 1.05338(18) 0.1664(4) 0.5690(3) 0.071(3) Uani 1 1 d . . . . .
H72 H 1.062967 0.114310 0.574134 0.085 Uiso 1 1 calc R U . . .
C69 C 1.0039(2) 0.6476(5) 0.3616(3) 0.067(2) Uani 1 1 d . . . . .
C73 C 1.03565(17) 0.1653(4) 0.4584(3) 0.068(3) Uani 1 1 d . . . . .
H73 H 1.047033 0.115023 0.466053 0.082 Uiso 1 1 calc R U . . .
C65 C 1.06228(18) 0.2820(5) 0.4651(4) 0.071(3) Uani 1 1 d . . . . .
C40 C 0.8566(2) -0.3448(5) 0.1809(3) 0.0580(19) Uani 1 1 d . . . . .
H40 H 0.873430 -0.353661 0.177911 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7176(3) 0.6572(6) 0.5202(4) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.696131 0.637755 0.503362 0.101 Uiso 1 1 calc R U . . .
C75 C 0.9906(2) 0.3332(5) 0.3189(3) 0.068(2) Uani 1 1 d . . . . .
H75 H 0.990367 0.295169 0.298670 0.082 Uiso 1 1 calc R U . . .
C66 C 1.0481(2) 0.2931(5) 0.3866(4) 0.075(3) Uani 1 1 d . . . . .
H66A H 1.069883 0.316500 0.402878 0.090 Uiso 1 1 calc R U . . .
H66B H 1.047020 0.251768 0.367591 0.090 Uiso 1 1 calc R U . . .
C74 C 1.02351(17) 0.1927(4) 0.4100(3) 0.065(2) Uani 1 1 d . . . . .
H74 H 1.025384 0.151941 0.392860 0.078 Uiso 1 1 calc R U . . .
C48 C 0.77459(18) -0.3913(4) 0.0137(2) 0.0509(17) Uani 1 1 d . . . . .
H48 H 0.752153 -0.385013 -0.009479 0.061 Uiso 1 1 calc R U . . .
C36 C 0.50573(17) -0.0931(5) -0.0268(2) 0.0574(19) Uani 1 1 d . . . . .
H36 H 0.505017 -0.136365 -0.012035 0.069 Uiso 1 1 calc R U . . .
C71 C 1.05552(19) 0.1938(4) 0.6103(3) 0.071(3) Uani 1 1 d . . . . .
H71 H 1.062826 0.152205 0.632839 0.085 Uiso 1 1 calc R U . . .
C64 C 1.08371(18) 0.2141(5) 0.5367(4) 0.084(3) Uani 1 1 d . . . . .
H64A H 1.092424 0.161808 0.541168 0.101 Uiso 1 1 calc R U . . .
H64B H 1.101639 0.250357 0.546835 0.101 Uiso 1 1 calc R U . . .
C62 C 1.09606(19) 0.2852(5) 0.6753(3) 0.080(3) Uani 1 1 d . . . . .
H62A H 1.101947 0.240721 0.695169 0.096 Uiso 1 1 calc R U . . .
H62B H 1.116404 0.310438 0.684438 0.096 Uiso 1 1 calc R U . . .
C76 C 0.9770(2) 0.4127(6) 0.2951(3) 0.068(2) Uani 1 1 d . . . . .
H76 H 0.970969 0.412317 0.264035 0.082 Uiso 1 1 calc R U . . .
C61 C 1.00435(19) 0.1232(5) 0.4892(4) 0.075(3) Uani 1 1 d . . . . .
H61A H 1.015372 0.073118 0.496827 0.090 Uiso 1 1 calc R U . . .
H61B H 0.981294 0.113255 0.475875 0.090 Uiso 1 1 calc R U . . .
C70 C 0.9901(2) 0.7697(5) 0.3819(4) 0.077(3) Uani 1 1 d . . . . .
H70A H 0.981763 0.812076 0.359992 0.092 Uiso 1 1 calc R U . . .
H70B H 1.014082 0.772992 0.401266 0.092 Uiso 1 1 calc R U . . .
N11 N 0.92980(16) 0.5578(4) 0.2894(2) 0.0620(17) Uani 1 1 d . . . . .
N21 N 0.98786(17) 0.5963(4) 0.3259(2) 0.0653(18) Uani 1 1 d . . . . .
N20 N 1.00501(18) 0.4642(5) 0.3253(3) 0.0696(19) Uani 1 1 d . . . . .
N10 N 0.94834(16) 0.4244(4) 0.2951(2) 0.0599(16) Uani 1 1 d . . . . .
N9 N 0.96807(15) 0.3103(4) 0.3299(2) 0.0613(17) Uani 1 1 d . . . . .
N18 N 1.04445(15) 0.2588(4) 0.4198(3) 0.072(2) Uani 1 1 d . . . . .
C78 C 0.9480(2) 0.6858(5) 0.3141(3) 0.072(3) Uani 1 1 d . . . . .
H78 H 0.940930 0.731674 0.294289 0.087 Uiso 1 1 calc R U . . .
C34 C 0.5043(2) 0.0300(6) -0.0738(3) 0.074(2) Uani 1 1 d . . . . .
H34 H 0.504561 0.071827 -0.089793 0.088 Uiso 1 1 calc R U . . .
C77 C 0.9530(2) 0.6147(6) 0.2930(3) 0.073(3) Uani 1 1 d . . . . .
H77 H 0.947495 0.627051 0.262980 0.087 Uiso 1 1 calc R U . . .
C58 C 0.9233(2) 0.4826(6) 0.2672(3) 0.067(2) Uani 1 1 d . . . . .
H58A H 0.902180 0.463427 0.258745 0.081 Uiso 1 1 calc R U . . .
H58B H 0.921374 0.489638 0.239330 0.081 Uiso 1 1 calc R U . . .
C68 C 1.0055(2) 0.5463(6) 0.3155(3) 0.080(3) Uani 1 1 d . . . . .
H68A H 1.028266 0.563558 0.332928 0.096 Uiso 1 1 calc R U . . .
H68B H 0.995920 0.551745 0.283360 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7562(3) 0.7383(6) 0.5736(3) 0.080(3) Uani 1 1 d . . . . .
H16 H 0.762457 0.777232 0.595100 0.096 Uiso 1 1 calc R U . . .
C50 C 0.78856(16) -0.3284(4) -0.0356(2) 0.0421(14) Uani 1 1 d . . . . .
C81 C 0.72586(15) 0.5343(3) 0.6329(2) 0.0364(12) Uani 1 1 d . . . . .
H81A H 0.741431 0.493625 0.639087 0.044 Uiso 1 1 calc R U . . .
H81B H 0.716465 0.520763 0.648775 0.044 Uiso 1 1 calc R U . . .
C5 C 0.85995(15) 0.4968(3) 0.4764(2) 0.0366(13) Uani 1 1 d . . . . .
C22 C 0.68444(14) -0.0048(3) 0.2300(2) 0.0383(13) Uani 1 1 d . . . . .
H22 H 0.670577 0.025528 0.233106 0.046 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O12 U1 U3 113.07(10) . . ?
O12 U1 O16 67.55(14) . . ?
O2 U1 U3 82.10(14) . . ?
O2 U1 O12 86.78(17) . . ?
O2 U1 O1 176.2(2) . . ?
O2 U1 O8 87.71(18) . . ?
O2 U1 O10 91.28(17) . . ?
O2 U1 O7 91.30(18) . . ?
O2 U1 O16 85.85(19) . . ?
O1 U1 U3 101.69(14) . . ?
O1 U1 O12 91.76(17) . . ?
O1 U1 O8 95.30(18) . . ?
O1 U1 O10 87.46(17) . . ?
O1 U1 O7 91.89(18) . . ?
O1 U1 O16 90.36(19) . . ?
O8 U1 U3 36.43(10) . . ?
O8 U1 O12 149.50(14) . . ?
O8 U1 O10 72.14(14) . . ?
O8 U1 O16 141.78(15) . . ?
O10 U1 U3 108.23(10) . . ?
O10 U1 O12 137.93(14) . . ?
O10 U1 O16 70.39(15) . . ?
O7 U1 U3 35.17(9) . . ?
O7 U1 O12 79.88(13) . . ?
O7 U1 O8 70.28(14) . . ?
O7 U1 O10 142.19(14) . . ?
O7 U1 O16 147.41(14) . . ?
O16 U1 U3 167.85(12) . . ?
O14 U2 U3 161.36(9) . . ?
O14 U2 C37 25.96(14) . . ?
O13 U2 U3 120.94(11) . . ?
O13 U2 O14 77.69(14) . . ?
O13 U2 O15 129.11(14) . . ?
O13 U2 C37 103.56(16) . . ?
O15 U2 U3 109.72(10) . . ?
O15 U2 O14 51.81(13) . . ?
O15 U2 C37 25.88(14) . . ?
O4 U2 U3 92.65(16) . . ?
O4 U2 O14 88.17(18) . . ?
O4 U2 O13 88.39(19) . . ?
O4 U2 O15 84.57(19) . . ?
O4 U2 O3 176.5(2) . . ?
O4 U2 O9 94.1(2) . . ?
O4 U2 O7 89.5(2) . . ?
O4 U2 C37 86.83(19) . . ?
O3 U2 U3 90.86(15) . . ?
O3 U2 O14 88.46(18) . . ?
O3 U2 O13 89.95(19) . . ?
O3 U2 O15 94.09(18) . . ?
O3 U2 O9 88.6(2) . . ?
O3 U2 O7 93.43(19) . . ?
O3 U2 C37 90.56(19) . . ?
O9 U2 U3 37.22(11) . . ?
O9 U2 O14 124.15(14) . . ?
O9 U2 O13 158.04(15) . . ?
O9 U2 O15 72.85(15) . . ?
O9 U2 C37 98.36(16) . . ?
O7 U2 U3 35.09(10) . . ?
O7 U2 O14 163.52(13) . . ?
O7 U2 O13 85.93(14) . . ?
O7 U2 O15 144.09(14) . . ?
O7 U2 O9 72.30(14) . . ?
O7 U2 C37 169.72(16) . . ?
C37 U2 U3 135.48(11) . . ?
U2 U3 U1 69.266(19) . . ?
O8 U3 U1 37.34(10) . . ?
O8 U3 U2 105.60(10) . . ?
O8 U3 O9 142.57(14) . . ?
O8 U3 O18 73.91(14) . . ?
O8 U3 O17 145.16(16) . . ?
O9 U3 U1 105.93(11) . . ?
O9 U3 U2 36.98(11) . . ?
O9 U3 O18 143.48(15) . . ?
O9 U3 O17 72.24(16) . . ?
O7 U3 U1 35.20(10) . . ?
O7 U3 U2 34.42(10) . . ?
O7 U3 O8 71.19(14) . . ?
O7 U3 O9 71.40(14) . . ?
O7 U3 O18 144.86(14) . . ?
O7 U3 O17 143.64(16) . . ?
O6 U3 U1 85.01(15) . . ?
O6 U3 U2 91.76(14) . . ?
O6 U3 O8 92.2(2) . . ?
O6 U3 O9 90.2(2) . . ?
O6 U3 O7 91.84(19) . . ?
O6 U3 O18 85.45(19) . . ?
O6 U3 O17 88.1(2) . . ?
O18 U3 U1 109.77(10) . . ?
O18 U3 U2 177.13(13) . . ?
O18 U3 O17 71.39(16) . . ?
O5 U3 U1 99.84(19) . . ?
O5 U3 U2 92.87(17) . . ?
O5 U3 O8 89.9(2) . . ?
O5 U3 O9 91.4(2) . . ?
O5 U3 O7 93.9(2) . . ?
O5 U3 O6 174.2(2) . . ?
O5 U3 O18 90.0(2) . . ?
O5 U3 O17 87.2(3) . . ?
O17 U3 U1 172.86(18) . . ?
O17 U3 U2 109.22(12) . . ?
C37 O14 U2 92.7(3) . . ?
C19 O12 U1 139.4(4) . . ?
C19 O13 U2 130.2(4) . . ?
U3 O8 U1 106.23(16) . . ?
C1 O10 U1 130.5(4) . . ?
C37 O15 U2 95.6(3) . . ?
U2 O9 U3 105.80(17) . . ?
U2 O7 U1 138.49(18) . . ?
U2 O7 U3 110.49(16) . . ?
U3 O7 U1 109.62(15) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.6 . . ?
C55 O18 U3 126.6(4) . . ?
C82 N26 C99 111.5(5) . . ?
C82 N26 C83 120.3(5) . . ?
C83 N26 C99 124.0(5) . . ?
C90 N34 C98 111.9(5) . . ?
C90 N34 C91 120.8(5) . . ?
C91 N34 C98 120.8(5) . . ?
C93 N36 C100 123.7(5) . . ?
C92 N36 C100 111.6(5) . . ?
C92 N36 C93 122.0(5) . . ?
C80 N24 C101 112.7(5) . . ?
C80 N24 C81 122.1(5) . . ?
C81 N24 C101 121.7(5) . . ?
C9 N1 C8 119.3(6) . . ?
C13 N1 C8 121.0(5) . . ?
C13 N1 C9 119.5(6) . . ?
C83 N27 C98 120.8(5) . . ?
C84 N27 C98 112.7(5) . . ?
C84 N27 C83 122.6(5) . . ?
C31 N3 C27 119.2(5) . . ?
C31 N3 C26 120.0(5) . . ?
C27 N3 C26 120.7(5) . . ?
C45 N5 C44 119.4(6) . . ?
C49 N5 C45 120.4(6) . . ?
C49 N5 C44 119.9(6) . . ?
C67 N19 C75 113.4(8) . . ?
C67 N19 C66 121.5(7) . . ?
C66 N19 C75 124.1(7) . . ?
C88 N31 C79 121.8(5) . 7_666 ?
C88 N31 C95 112.4(5) . . ?
C95 N31 C79 123.0(5) . 7_666 ?
C55 N8 C56 123.2(6) . . ?
C55 N8 C74 111.8(7) . . ?
C56 N8 C74 121.3(7) . . ?
C55 N7 C73 111.2(8) . . ?
C55 N7 C61 124.4(7) . . ?
C61 N7 C73 124.3(7) . . ?
C73 N17 C64 122.9(7) . . ?
C65 N17 C73 112.0(8) . . ?
C65 N17 C64 119.9(7) . . ?
U3 O17 H17A 109.1 . . ?
U3 O17 H17B 109.1 . . ?
H17A O17 H17B 104.5 . . ?
C92 N35 C99 112.8(5) . . ?
C92 N35 C91 122.6(5) . . ?
C91 N35 C99 123.1(5) . . ?
C63 N16 C72 110.5(8) . . ?
C63 N16 C64 121.4(7) . . ?
C64 N16 C72 123.9(8) . . ?
C60 N14 C72 110.4(8) . . ?
C60 N14 C61 123.7(6) . . ?
C72 N14 C61 124.3(7) . . ?
C34 N4 C35 115.7(7) . . ?
C60 N13 C71 111.2(8) . . ?
C60 N13 C70 123.0(7) . 5_766 ?
C70 N13 C71 120.6(8) 5_766 . ?
C79 N23 C102 123.5(5) . . ?
C80 N23 C79 122.5(5) . . ?
C80 N23 C102 112.7(5) . . ?
C63 N15 C71 111.4(8) . . ?
C63 N15 C62 123.7(7) . . ?
C71 N15 C62 122.6(9) . . ?
C100 N25 C81 124.0(5) . . ?
C82 N25 C100 113.3(5) . . ?
C82 N25 C81 122.0(5) . . ?
O14 C37 U2 61.3(3) . . ?
O14 C37 O15 119.8(5) . . ?
O14 C37 C38 121.0(5) . . ?
O15 C37 U2 58.6(3) . . ?
O15 C37 C38 119.3(5) . . ?
C38 C37 U2 175.8(4) . . ?
C101 N37 C93 123.0(5) . . ?
C94 N37 C93 123.7(5) . . ?
C94 N37 C101 112.3(5) . . ?
C94 N38 C102 112.5(5) . . ?
C94 N38 C87 120.7(6) . 7_666 ?
C87 N38 C102 123.4(6) 7_666 . ?
C24 C23 C26 119.6(6) . . ?
C24 C23 C22 119.9(5) . . ?
C22 C23 C26 120.3(6) . . ?
O12 C19 O13 123.4(5) . . ?
O12 C19 C20 120.1(5) . . ?
O13 C19 C20 116.4(5) . . ?
C97 N28 C85 122.9(5) . . ?
C84 N28 C97 113.2(5) . . ?
C84 N28 C85 122.6(5) . . ?
C86 N29 C85 122.3(5) . . ?
C86 N29 C96 113.2(5) . . ?
C96 N29 C85 121.9(5) . . ?
C88 N32 C89 122.3(5) . . ?
C88 N32 C96 113.2(5) . . ?
C96 N32 C89 123.2(5) . . ?
C52 N6 C53 117.4(6) . . ?
C86 N30 C95 113.0(5) . . ?
C86 N30 C87 121.3(6) . . ?
C95 N30 C87 123.2(6) . . ?
C90 N33 C97 112.0(5) . . ?
C90 N33 C89 121.7(5) . . ?
C89 N33 C97 120.8(5) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 C25 119.9(5) . . ?
C25 C20 C19 119.9(5) . . ?
N36 C100 H100 111.7 . . ?
N36 C100 C99 103.7(4) . . ?
N25 C100 N36 114.2(5) . . ?
N25 C100 H100 111.7 . . ?
N25 C100 C99 103.3(4) . . ?
C99 C100 H100 111.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C17 N2 C16 116.1(8) . . ?
C69 N22 C70 120.9(7) . . ?
C69 N22 C78 112.2(8) . . ?
C70 N22 C78 122.2(8) . . ?
C59 N12 C62 121.8(7) . 5_766 ?
C59 N12 C78 113.0(8) . . ?
C78 N12 C62 122.7(7) . 5_766 ?
O10 C1 C2 115.6(5) . . ?
O11 C1 O10 124.9(6) . . ?
O11 C1 C2 119.4(6) . . ?
C3 C2 C1 119.9(5) . . ?
C7 C2 C1 120.2(5) . . ?
C7 C2 C3 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
N36 C93 N37 114.1(5) . . ?
N36 C93 H93A 108.7 . . ?
N36 C93 H93B 108.7 . . ?
N37 C93 H93A 108.7 . . ?
N37 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
N24 C101 H101 111.7 . . ?
N24 C101 C102 102.7(4) . . ?
N37 C101 N24 114.8(5) . . ?
N37 C101 H101 111.7 . . ?
N37 C101 C102 103.5(5) . . ?
C102 C101 H101 111.7 . . ?
N31 C79 H79A 108.7 7_666 . ?
N31 C79 H79B 108.7 7_666 . ?
N23 C79 N31 114.3(5) . 7_666 ?
N23 C79 H79A 108.7 . . ?
N23 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
O33 C88 N31 125.8(6) . . ?
O33 C88 N32 125.8(6) . . ?
N31 C88 N32 108.3(5) . . ?
N34 C98 N27 112.8(5) . . ?
N34 C98 H98 112.1 . . ?
N34 C98 C97 104.3(4) . . ?
N27 C98 H98 112.1 . . ?
N27 C98 C97 102.9(4) . . ?
C97 C98 H98 112.1 . . ?
C43 C38 C37 121.2(5) . . ?
C43 C38 C39 119.4(6) . . ?
C39 C38 C37 119.3(5) . . ?
N26 C99 C100 104.0(4) . . ?
N26 C99 H99 111.8 . . ?
N35 C99 N26 113.7(5) . . ?
N35 C99 C100 103.0(4) . . ?
N35 C99 H99 111.8 . . ?
C100 C99 H99 111.8 . . ?
N28 C97 N33 114.0(5) . . ?
N28 C97 C98 103.6(5) . . ?
N28 C97 H97 112.0 . . ?
N33 C97 C98 102.5(5) . . ?
N33 C97 H97 112.0 . . ?
C98 C97 H97 112.0 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.0(5) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
O29 C86 N29 126.7(6) . . ?
O29 C86 N30 125.8(6) . . ?
N29 C86 N30 107.5(5) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(7) . . ?
O27 C82 N26 125.4(6) . . ?
O27 C82 N25 126.8(6) . . ?
N25 C82 N26 107.7(5) . . ?
O26 C80 N24 126.0(6) . . ?
O26 C80 N23 125.6(6) . . ?
N23 C80 N24 108.4(5) . . ?
N34 C90 N33 108.7(5) . . ?
O32 C90 N34 126.3(6) . . ?
O32 C90 N33 125.0(6) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
C33 C32 C29 123.3(6) . . ?
C33 C32 C36 116.7(6) . . ?
C36 C32 C29 119.9(6) . . ?
N26 C83 H83A 108.8 . . ?
N26 C83 H83B 108.8 . . ?
N27 C83 N26 113.8(5) . . ?
N27 C83 H83A 108.8 . . ?
N27 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C12 C11 C14 121.0(6) . . ?
C10 C11 C14 121.6(6) . . ?
C10 C11 C12 117.2(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(6) . . ?
C18 C14 C11 121.8(7) . . ?
C18 C14 C15 116.4(7) . . ?
C15 C14 C11 121.7(7) . . ?
N3 C31 H31 118.9 . . ?
N3 C31 C30 122.1(6) . . ?
C30 C31 H31 118.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(6) . . ?
C5 C4 H4 119.5 . . ?
N3 C27 C28 121.7(6) . . ?
N3 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
N5 C45 H45 119.7 . . ?
N5 C45 C46 120.7(7) . . ?
C46 C45 H45 119.7 . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C46 C47 C48 117.2(6) . . ?
C46 C47 C50 120.7(6) . . ?
C48 C47 C50 122.1(6) . . ?
O31 C92 N36 125.6(6) . . ?
O31 C92 N35 125.8(5) . . ?
N35 C92 N36 108.5(5) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 C38 119.3(6) . . ?
C42 C43 H43 120.4 . . ?
C2 C7 C6 119.9(6) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N6 C52 C51 122.9(7) . . ?
N6 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
N28 C85 N29 114.0(5) . . ?
N28 C85 H85A 108.7 . . ?
N28 C85 H85B 108.7 . . ?
N29 C85 H85A 108.7 . . ?
N29 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C28 C29 C32 119.6(6) . . ?
C30 C29 C28 117.3(5) . . ?
C30 C29 C32 122.9(6) . . ?
O28 C84 N27 125.8(6) . . ?
O28 C84 N28 126.9(6) . . ?
N27 C84 N28 107.3(5) . . ?
N3 C26 C23 114.0(5) . . ?
N3 C26 H26A 108.7 . . ?
N3 C26 H26B 108.7 . . ?
C23 C26 H26A 108.7 . . ?
C23 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N34 C91 N35 112.5(5) . . ?
N34 C91 H91A 109.1 . . ?
N34 C91 H91B 109.1 . . ?
N35 C91 H91A 109.1 . . ?
N35 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
N32 C89 N33 113.4(5) . . ?
N32 C89 H89A 108.9 . . ?
N32 C89 H89B 108.9 . . ?
N33 C89 H89A 108.9 . . ?
N33 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
O18 C55 N8 124.9(8) . . ?
O18 C55 N7 125.1(8) . . ?
N7 C55 N8 110.0(6) . . ?
N23 C102 C101 103.2(5) . . ?
N23 C102 H102 112.0 . . ?
N38 C102 N23 114.2(5) . . ?
N38 C102 C101 102.9(5) . . ?
N38 C102 H102 112.0 . . ?
C101 C102 H102 112.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
N6 C53 H53 117.9 . . ?
N6 C53 C54 124.3(7) . . ?
C54 C53 H53 117.9 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 H10 120.1 . . ?
O30 C94 N37 125.7(6) . . ?
O30 C94 N38 125.6(6) . . ?
N38 C94 N37 108.6(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.3(6) . . ?
C41 C42 H42 119.3 . . ?
N31 C95 H95 112.0 . . ?
N31 C95 C96 103.2(5) . . ?
N30 C95 N31 113.9(5) . . ?
N30 C95 H95 112.0 . . ?
N30 C95 C96 102.9(5) . . ?
C96 C95 H95 112.0 . . ?
N29 C96 C95 103.2(5) . . ?
N29 C96 H96 111.5 . . ?
N32 C96 N29 115.8(5) . . ?
N32 C96 C95 102.7(5) . . ?
N32 C96 H96 111.5 . . ?
C95 C96 H96 111.5 . . ?
N1 C9 C10 121.7(7) . . ?
N1 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
N1 C13 C12 121.2(6) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C50 117.6(7) . . ?
C50 C54 H54 121.2 . . ?
C42 C41 C44 120.1(7) . . ?
C42 C41 C40 119.6(6) . . ?
C40 C41 C44 120.2(6) . . ?
O20 C59 N12 125.4(8) . . ?
O20 C59 N11 127.2(9) . . ?
N11 C59 N12 107.4(7) . . ?
N5 C49 H49 119.5 . . ?
N5 C49 C48 121.1(6) . . ?
C48 C49 H49 119.5 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N13 C60 N14 109.4(7) . . ?
O21 C60 N14 125.2(9) . . ?
O21 C60 N13 125.4(9) . . ?
O19 C57 N10 127.1(8) . . ?
O19 C57 N9 124.5(8) . . ?
N10 C57 N9 108.3(7) . . ?
N15 C63 N16 109.5(7) . . ?
O22 C63 N16 125.6(10) . . ?
O22 C63 N15 124.9(9) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(7) . . ?
C34 C33 H33 119.9 . . ?
N5 C44 C41 109.0(5) . . ?
N5 C44 H44A 109.9 . . ?
N5 C44 H44B 109.9 . . ?
C41 C44 H44A 109.9 . . ?
C41 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O24 C67 N19 125.5(9) . . ?
O24 C67 N20 127.9(8) . . ?
N20 C67 N19 106.6(7) . . ?
N4 C35 H35 117.7 . . ?
N4 C35 C36 124.6(7) . . ?
C36 C35 H35 117.7 . . ?
N38 C87 N30 113.0(5) 7_666 . ?
N38 C87 H87A 109.0 7_666 . ?
N38 C87 H87B 109.0 7_666 . ?
N30 C87 H87A 109.0 . . ?
N30 C87 H87B 109.0 . . ?
H87A C87 H87B 107.8 . . ?
C14 C18 H18 120.6 . . ?
C14 C18 C17 118.7(8) . . ?
C17 C18 H18 120.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
N8 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
N9 C56 N8 114.1(6) . . ?
N9 C56 H56A 108.7 . . ?
N9 C56 H56B 108.7 . . ?
N16 C72 H72 111.0 . . ?
N16 C72 C71 103.6(7) . . ?
N14 C72 N16 113.9(7) . . ?
N14 C72 H72 111.0 . . ?
N14 C72 C71 105.9(7) . . ?
C71 C72 H72 111.0 . . ?
O25 C69 N22 125.9(9) . . ?
O25 C69 N21 126.4(9) . . ?
N21 C69 N22 107.7(8) . . ?
N7 C73 N17 114.9(7) . . ?
N7 C73 H73 111.0 . . ?
N7 C73 C74 104.5(6) . . ?
N17 C73 H73 111.0 . . ?
N17 C73 C74 103.9(7) . . ?
C74 C73 H73 111.0 . . ?
N17 C65 N18 107.9(7) . . ?
O23 C65 N17 126.2(10) . . ?
O23 C65 N18 125.8(10) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120.0 . . ?
N2 C17 C18 124.7(10) . . ?
N2 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
N19 C75 H75 111.2 . . ?
N19 C75 C76 103.6(7) . . ?
N19 C75 N9 115.3(7) . . ?
C76 C75 H75 111.2 . . ?
N9 C75 H75 111.2 . . ?
N9 C75 C76 103.6(6) . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
N19 C66 N18 114.8(6) . . ?
H66A C66 H66B 107.5 . . ?
N18 C66 H66A 108.6 . . ?
N18 C66 H66B 108.6 . . ?
N8 C74 C73 100.9(6) . . ?
N8 C74 H74 112.6 . . ?
C73 C74 H74 112.6 . . ?
N18 C74 N8 114.2(6) . . ?
N18 C74 C73 102.9(7) . . ?
N18 C74 H74 112.6 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(7) . . ?
C49 C48 H48 120.2 . . ?
C32 C36 C35 118.6(7) . . ?
C32 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N13 C71 C72 102.2(7) . . ?
N13 C71 H71 112.0 . . ?
N15 C71 N13 113.7(6) . . ?
N15 C71 C72 104.3(8) . . ?
N15 C71 H71 112.0 . . ?
C72 C71 H71 112.0 . . ?
N17 C64 H64A 108.8 . . ?
N17 C64 H64B 108.8 . . ?
N16 C64 N17 113.9(6) . . ?
N16 C64 H64A 108.8 . . ?
N16 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
N15 C62 H62A 108.8 . . ?
N15 C62 H62B 108.8 . . ?
N12 C62 N15 113.7(6) 5_766 . ?
N12 C62 H62A 108.8 5_766 . ?
N12 C62 H62B 108.8 5_766 . ?
H62A C62 H62B 107.7 . . ?
C75 C76 H76 111.9 . . ?
N20 C76 C75 101.8(7) . . ?
N20 C76 H76 111.9 . . ?
N20 C76 N10 115.3(7) . . ?
N10 C76 C75 103.2(7) . . ?
N10 C76 H76 111.9 . . ?
N7 C61 N14 116.7(7) . . ?
N7 C61 H61A 108.1 . . ?
N7 C61 H61B 108.1 . . ?
N14 C61 H61A 108.1 . . ?
N14 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
N13 C70 H70A 108.3 5_766 . ?
N13 C70 H70B 108.3 5_766 . ?
N22 C70 N13 116.0(7) . 5_766 ?
N22 C70 H70A 108.3 . . ?
N22 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C59 N11 C77 113.3(8) . . ?
C59 N11 C58 123.0(7) . . ?
C58 N11 C77 123.1(8) . . ?
C69 N21 C77 112.6(8) . . ?
C69 N21 C68 121.8(8) . . ?
C68 N21 C77 123.0(8) . . ?
C67 N20 C76 114.3(8) . . ?
C67 N20 C68 121.7(7) . . ?
C68 N20 C76 123.3(8) . . ?
C57 N10 C76 112.8(7) . . ?
C57 N10 C58 121.7(7) . . ?
C58 N10 C76 123.0(7) . . ?
C57 N9 C56 121.6(6) . . ?
C57 N9 C75 111.7(7) . . ?
C56 N9 C75 123.0(7) . . ?
C65 N18 C66 124.2(7) . . ?
C65 N18 C74 112.2(8) . . ?
C74 N18 C66 123.5(8) . . ?
N22 C78 H78 111.4 . . ?
N22 C78 C77 103.3(7) . . ?
N12 C78 N22 115.0(8) . . ?
N12 C78 H78 111.4 . . ?
N12 C78 C77 103.7(7) . . ?
C77 C78 H78 111.4 . . ?
N4 C34 C33 124.1(8) . . ?
N4 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N11 C77 C78 102.4(7) . . ?
N11 C77 H77 111.4 . . ?
N21 C77 N11 115.9(7) . . ?
N21 C77 C78 103.8(7) . . ?
N21 C77 H77 111.4 . . ?
C78 C77 H77 111.4 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
N10 C58 N11 114.1(6) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N21 C68 N20 114.3(7) . . ?
N21 C68 H68A 108.7 . . ?
N21 C68 H68B 108.7 . . ?
N20 C68 H68A 108.7 . . ?
N20 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
N2 C16 C15 124.6(9) . . ?
N2 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C51 C50 C47 120.1(6) . . ?
C51 C50 C54 118.7(6) . . ?
C54 C50 C47 121.1(6) . . ?
N24 C81 N25 114.3(5) . . ?
N24 C81 H81A 108.7 . . ?
N24 C81 H81B 108.7 . . ?
N25 C81 H81A 108.7 . . ?
N25 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C6 C5 C8 121.5(6) . . ?
C6 C5 C4 118.9(5) . . ?
C4 C5 C8 119.4(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7233(9) . ?
U1 O12 2.454(4) . ?
U1 O2 1.778(4) . ?
U1 O1 1.787(4) . ?
U1 O8 2.352(4) . ?
U1 O10 2.404(4) . ?
U1 O7 2.279(4) . ?
U1 O16 2.465(4) . ?
U2 U3 3.7109(8) . ?
U2 O14 2.540(4) . ?
U2 O13 2.346(4) . ?
U2 O15 2.480(4) . ?
U2 O4 1.772(5) . ?
U2 O3 1.790(4) . ?
U2 O9 2.320(4) . ?
U2 O7 2.239(4) . ?
U2 C37 2.892(6) . ?
U3 O8 2.303(4) . ?
U3 O9 2.333(4) . ?
U3 O7 2.277(4) . ?
U3 O6 1.788(5) . ?
U3 O18 2.507(4) . ?
U3 O5 1.787(6) . ?
U3 O17 2.540(5) . ?
O14 C37 1.267(7) . ?
O12 C19 1.254(6) . ?
O13 C19 1.284(7) . ?
O10 C1 1.292(7) . ?
O15 C37 1.268(7) . ?
O16 H16A 0.8504 . ?
O16 H16B 0.8507 . ?
O18 C55 1.240(8) . ?
O31 C92 1.229(7) . ?
O33 C88 1.212(7) . ?
N26 C99 1.454(7) . ?
N26 C82 1.392(7) . ?
N26 C83 1.447(8) . ?
N34 C98 1.453(7) . ?
N34 C90 1.359(8) . ?
N34 C91 1.447(7) . ?
N36 C100 1.462(7) . ?
N36 C93 1.445(7) . ?
N36 C92 1.369(7) . ?
O27 C82 1.210(7) . ?
O32 C90 1.236(7) . ?
O28 C84 1.216(7) . ?
N24 C101 1.457(7) . ?
N24 C80 1.374(8) . ?
N24 C81 1.430(7) . ?
O26 C80 1.232(7) . ?
O11 C1 1.226(7) . ?
N1 C8 1.506(8) . ?
N1 C9 1.341(8) . ?
N1 C13 1.338(8) . ?
O19 C57 1.220(9) . ?
N27 C98 1.454(7) . ?
N27 C83 1.441(7) . ?
N27 C84 1.366(7) . ?
N3 C31 1.344(8) . ?
N3 C27 1.345(7) . ?
N3 C26 1.503(8) . ?
O29 C86 1.213(8) . ?
N5 C45 1.344(8) . ?
N5 C49 1.342(10) . ?
N5 C44 1.499(8) . ?
N19 C67 1.367(10) . ?
N19 C75 1.443(10) . ?
N19 C66 1.428(11) . ?
N31 C79 1.454(8) 7_666 ?
N31 C88 1.368(8) . ?
N31 C95 1.451(8) . ?
N8 C55 1.351(11) . ?
N8 C56 1.464(11) . ?
N8 C74 1.470(8) . ?
N7 C55 1.347(10) . ?
N7 C73 1.439(9) . ?
N7 C61 1.418(12) . ?
N17 C73 1.448(9) . ?
N17 C65 1.374(12) . ?
N17 C64 1.450(12) . ?
O30 C94 1.224(8) . ?
O17 H17A 0.8509 . ?
O17 H17B 0.8507 . ?
N35 C99 1.454(7) . ?
N35 C92 1.364(7) . ?
N35 C91 1.451(7) . ?
N16 C63 1.364(12) . ?
N16 C72 1.456(10) . ?
N16 C64 1.440(12) . ?
N14 C60 1.370(11) . ?
N14 C72 1.445(10) . ?
N14 C61 1.449(12) . ?
O24 C67 1.232(9) . ?
N4 C35 1.322(11) . ?
N4 C34 1.318(11) . ?
N13 C60 1.367(11) . ?
N13 C71 1.478(10) . ?
N13 C70 1.467(12) 5_766 ?
N23 C79 1.440(8) . ?
N23 C80 1.373(8) . ?
N23 C102 1.452(8) . ?
N15 C63 1.354(12) . ?
N15 C71 1.438(9) . ?
N15 C62 1.462(12) . ?
N25 C100 1.443(7) . ?
N25 C82 1.368(8) . ?
N25 C81 1.456(7) . ?
C37 C38 1.493(8) . ?
N37 C93 1.448(8) . ?
N37 C101 1.439(7) . ?
N37 C94 1.380(8) . ?
N38 C102 1.447(8) . ?
N38 C94 1.374(8) . ?
N38 C87 1.446(8) 7_666 ?
C23 C26 1.521(8) . ?
C23 C24 1.377(9) . ?
C23 C22 1.389(8) . ?
C19 C20 1.494(7) . ?
N28 C97 1.434(7) . ?
N28 C85 1.436(8) . ?
N28 C84 1.368(8) . ?
O23 C65 1.210(9) . ?
N29 C86 1.367(8) . ?
N29 C85 1.459(8) . ?
N29 C96 1.451(8) . ?
N32 C88 1.372(8) . ?
N32 C89 1.444(8) . ?
N32 C96 1.441(8) . ?
N6 C52 1.335(10) . ?
N6 C53 1.337(10) . ?
N30 C86 1.392(8) . ?
N30 C95 1.443(8) . ?
N30 C87 1.457(8) . ?
N33 C97 1.469(7) . ?
N33 C90 1.369(8) . ?
N33 C89 1.451(7) . ?
C20 C21 1.385(8) . ?
C20 C25 1.396(7) . ?
O22 C63 1.245(9) . ?
C100 H100 0.9800 . ?
C100 C99 1.544(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(8) . ?
O21 C60 1.227(9) . ?
O20 C59 1.218(10) . ?
N2 C17 1.314(13) . ?
N2 C16 1.322(14) . ?
N22 C69 1.381(11) . ?
N22 C70 1.440(11) . ?
N22 C78 1.459(11) . ?
N12 C59 1.380(11) . ?
N12 C62 1.440(11) 5_766 ?
N12 C78 1.430(11) . ?
O25 C69 1.226(10) . ?
C1 C2 1.516(8) . ?
C2 C3 1.405(8) . ?
C2 C7 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C101 H101 0.9800 . ?
C101 C102 1.575(8) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C98 H98 0.9800 . ?
C98 C97 1.539(8) . ?
C38 C43 1.388(8) . ?
C38 C39 1.398(9) . ?
C99 H99 0.9800 . ?
C97 H97 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.502(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(10) . ?
C51 C50 1.379(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.372(9) . ?
C28 C29 1.413(8) . ?
C32 C29 1.498(8) . ?
C32 C33 1.365(10) . ?
C32 C36 1.390(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C11 C14 1.480(9) . ?
C11 C12 1.389(9) . ?
C11 C10 1.389(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(8) . ?
C6 C5 1.388(9) . ?
C14 C18 1.387(11) . ?
C14 C15 1.400(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.373(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(9) . ?
C27 H27 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.372(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.396(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(8) . ?
C47 C46 1.390(9) . ?
C47 C48 1.404(9) . ?
C47 C50 1.486(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.381(9) . ?
C7 H7 0.9300 . ?
C52 H52 0.9300 . ?
C46 H46 0.9300 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C102 H102 0.9800 . ?
C12 H12 0.9300 . ?
C12 C13 1.371(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.372(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.370(10) . ?
C95 H95 0.9800 . ?
C95 C96 1.572(8) . ?
C96 H96 0.9800 . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C54 H54 0.9300 . ?
C54 C50 1.402(9) . ?
C41 C44 1.521(8) . ?
C41 C40 1.389(10) . ?
C59 N11 1.341(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.388(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(10) . ?
C24 H24 0.9300 . ?
C57 N10 1.360(10) . ?
C57 N9 1.379(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C67 N20 1.353(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.405(10) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.410(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.437(11) . ?
C72 H72 0.9800 . ?
C72 C71 1.516(14) . ?
C69 N21 1.368(11) . ?
C73 H73 0.9800 . ?
C73 C74 1.554(13) . ?
C65 N18 1.388(12) . ?
C40 H40 0.9300 . ?
C17 H17 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.542(13) . ?
C75 N9 1.464(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N18 1.450(12) . ?
C74 H74 0.9800 . ?
C74 N18 1.441(9) . ?
C48 H48 0.9300 . ?
C36 H36 0.9300 . ?
C71 H71 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C76 H76 0.9800 . ?
C76 N20 1.459(10) . ?
C76 N10 1.460(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
N11 C77 1.465(10) . ?
N11 C58 1.453(11) . ?
N21 C77 1.454(11) . ?
N21 C68 1.437(12) . ?
N20 C68 1.457(12) . ?
N10 C58 1.447(11) . ?
C78 H78 0.9800 . ?
C78 C77 1.539(14) . ?
C34 H34 0.9300 . ?
C77 H77 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C16 H16 0.9300 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C22 H22 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -30.3(10) . . . . ?
U1 O12 C19 C20 149.3(4) . . . . ?
U1 O10 C1 O11 4.1(10) . . . . ?
U1 O10 C1 C2 -178.4(4) . . . . ?
U2 O14 C37 O15 -3.5(6) . . . . ?
U2 O14 C37 C38 176.0(5) . . . . ?
U2 O13 C19 O12 -32.4(8) . . . . ?
U2 O13 C19 C20 147.9(4) . . . . ?
U2 O15 C37 O14 3.6(6) . . . . ?
U2 O15 C37 C38 -175.9(5) . . . . ?
U3 O18 C55 N8 88.1(8) . . . . ?
U3 O18 C55 N7 -90.3(8) . . . . ?
O14 C37 C38 C43 -2.0(9) . . . . ?
O14 C37 C38 C39 179.8(6) . . . . ?
O12 C19 C20 C21 -27.7(8) . . . . ?
O12 C19 C20 C25 156.2(5) . . . . ?
O13 C19 C20 C21 152.0(5) . . . . ?
O13 C19 C20 C25 -24.1(8) . . . . ?
O10 C1 C2 C3 -174.9(6) . . . . ?
O10 C1 C2 C7 2.6(9) . . . . ?
O15 C37 C38 C43 177.4(6) . . . . ?
O15 C37 C38 C39 -0.7(9) . . . . ?
N34 C98 C97 N28 -120.6(5) . . . . ?
N34 C98 C97 N33 -1.8(5) . . . . ?
N36 C100 C99 N26 -116.3(5) . . . . ?
N36 C100 C99 N35 2.6(5) . . . . ?
N24 C101 C102 N23 2.4(5) . . . . ?
N24 C101 C102 N38 -116.7(5) . . . . ?
O11 C1 C2 C3 2.7(10) . . . . ?
O11 C1 C2 C7 -179.8(7) . . . . ?
N1 C8 C5 C6 82.3(8) . . . . ?
N1 C8 C5 C4 -101.6(7) . . . . ?
O19 C57 N10 C76 -172.5(7) . . . . ?
O19 C57 N10 C58 -9.9(12) . . . . ?
O19 C57 N9 C56 13.2(12) . . . . ?
O19 C57 N9 C75 172.2(7) . . . . ?
N27 C98 C97 N28 -2.7(6) . . . . ?
N27 C98 C97 N33 116.2(5) . . . . ?
N3 C31 C30 C29 1.1(11) . . . . ?
N5 C45 C46 C47 -1.1(11) . . . . ?
N5 C49 C48 C47 -2.0(10) . . . . ?
N19 C67 N20 C76 -5.8(9) . . . . ?
N19 C67 N20 C68 -176.4(7) . . . . ?
N19 C75 C76 N20 -1.5(8) . . . . ?
N19 C75 C76 N10 -121.3(6) . . . . ?
N19 C75 N9 C57 116.5(8) . . . . ?
N19 C75 N9 C56 -84.8(10) . . . . ?
N19 C66 N18 C65 -98.1(9) . . . . ?
N19 C66 N18 C74 86.6(10) . . . . ?
N31 C95 C96 N29 120.0(5) . . . . ?
N31 C95 C96 N32 -0.8(6) . . . . ?
N8 C56 N9 C57 -115.7(8) . . . . ?
N8 C56 N9 C75 87.7(9) . . . . ?
N8 C74 N18 C65 97.3(9) . . . . ?
N8 C74 N18 C66 -87.0(10) . . . . ?
N7 C73 C74 N8 11.1(7) . . . . ?
N7 C73 C74 N18 129.3(6) . . . . ?
N17 C73 C74 N8 -109.7(6) . . . . ?
N17 C73 C74 N18 8.5(7) . . . . ?
N17 C65 N18 C66 -166.4(7) . . . . ?
N17 C65 N18 C74 9.4(8) . . . . ?
N16 C72 C71 N13 111.8(6) . . . . ?
N16 C72 C71 N15 -6.9(7) . . . . ?
N14 C72 C71 N13 -8.3(8) . . . . ?
N14 C72 C71 N15 -127.0(6) . . . . ?
O24 C67 N20 C76 173.1(8) . . . . ?
O24 C67 N20 C68 2.5(13) . . . . ?
N4 C35 C36 C32 -1.4(13) . . . . ?
N25 C100 C99 N26 3.1(5) . . . . ?
N25 C100 C99 N35 122.0(5) . . . . ?
C37 C38 C43 C42 -179.2(6) . . . . ?
C37 C38 C39 C40 178.7(7) . . . . ?
N37 C101 C102 N23 122.1(5) . . . . ?
N37 C101 C102 N38 3.1(6) . . . . ?
C19 C20 C21 C22 -173.8(5) . . . . ?
C19 C20 C25 C24 174.3(5) . . . . ?
O23 C65 N18 C66 10.8(12) . . . . ?
O23 C65 N18 C74 -173.5(7) . . . . ?
N6 C53 C54 C50 -2.9(13) . . . . ?
N30 C95 C96 N29 1.2(6) . . . . ?
N30 C95 C96 N32 -119.5(5) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C20 C25 C24 C23 0.4(9) . . . . ?
C100 N36 C93 N37 -85.0(7) . . . . ?
C100 N36 C92 O31 -171.8(5) . . . . ?
C100 N36 C92 N35 5.7(6) . . . . ?
C100 N25 C82 N26 -1.3(6) . . . . ?
C100 N25 C82 O27 176.8(6) . . . . ?
C100 N25 C81 N24 83.8(7) . . . . ?
C21 C20 C25 C24 -1.7(8) . . . . ?
O20 C59 N11 C77 175.6(8) . . . . ?
O20 C59 N11 C58 4.0(13) . . . . ?
N22 C69 N21 C77 5.9(9) . . . . ?
N22 C69 N21 C68 168.2(7) . . . . ?
N22 C78 C77 N11 119.1(7) . . . . ?
N22 C78 C77 N21 -1.8(8) . . . . ?
N12 C59 N11 C77 -2.7(9) . . . . ?
N12 C59 N11 C58 -174.3(7) . . . . ?
N12 C78 C77 N11 -1.2(8) . . . . ?
N12 C78 C77 N21 -122.1(7) . . . . ?
O25 C69 N21 C77 -173.5(8) . . . . ?
O25 C69 N21 C68 -11.2(13) . . . . ?
C1 C2 C3 C4 179.0(6) . . . . ?
C1 C2 C7 C6 -177.8(6) . . . . ?
C2 C3 C4 C5 -1.4(10) . . . . ?
C3 C2 C7 C6 -0.4(9) . . . . ?
C3 C4 C5 C8 -176.1(6) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C93 N36 C100 N25 81.2(7) . . . . ?
C93 N36 C100 C99 -167.1(5) . . . . ?
C93 N36 C92 O31 -9.4(9) . . . . ?
C93 N36 C92 N35 168.1(5) . . . . ?
C93 N37 C101 N24 -81.3(6) . . . . ?
C93 N37 C101 C102 167.6(5) . . . . ?
C93 N37 C94 O30 8.0(9) . . . . ?
C93 N37 C94 N38 -169.9(5) . . . . ?
C101 N24 C80 O26 -174.0(6) . . . . ?
C101 N24 C80 N23 5.9(6) . . . . ?
C101 N24 C81 N25 -85.9(7) . . . . ?
C101 N37 C93 N36 83.0(7) . . . . ?
C101 N37 C94 O30 176.8(6) . . . . ?
C101 N37 C94 N38 -1.1(7) . . . . ?
C79 N31 C88 O33 15.0(10) 7_666 . . . ?
C79 N31 C88 N32 -165.5(6) 7_666 . . . ?
C79 N31 C95 N30 -84.9(7) 7_666 . . . ?
C79 N31 C95 C96 164.2(5) 7_666 . . . ?
C79 N23 C80 N24 -171.2(5) . . . . ?
C79 N23 C80 O26 8.6(9) . . . . ?
C79 N23 C102 N38 -81.2(7) . . . . ?
C79 N23 C102 C101 167.9(5) . . . . ?
C88 N31 C95 N30 113.6(6) . . . . ?
C88 N31 C95 C96 2.8(7) . . . . ?
C88 N32 C89 N33 113.7(7) . . . . ?
C88 N32 C96 N29 -113.1(6) . . . . ?
C88 N32 C96 C95 -1.4(7) . . . . ?
C98 N34 C90 O32 -174.7(6) . . . . ?
C98 N34 C90 N33 7.1(6) . . . . ?
C98 N34 C91 N35 -87.6(6) . . . . ?
C98 N27 C83 N26 78.4(7) . . . . ?
C98 N27 C84 O28 174.5(6) . . . . ?
C98 N27 C84 N28 -5.1(7) . . . . ?
C38 C43 C42 C41 0.0(11) . . . . ?
C38 C39 C40 C41 1.1(12) . . . . ?
C99 N26 C82 O27 -174.6(6) . . . . ?
C99 N26 C82 N25 3.5(6) . . . . ?
C99 N26 C83 N27 -85.2(7) . . . . ?
C99 N35 C92 O31 173.6(5) . . . . ?
C99 N35 C92 N36 -3.9(6) . . . . ?
C99 N35 C91 N34 78.7(7) . . . . ?
C97 N28 C85 N29 -81.0(8) . . . . ?
C97 N28 C84 O28 -176.4(7) . . . . ?
C97 N28 C84 N27 3.1(7) . . . . ?
C97 N33 C90 N34 -8.4(7) . . . . ?
C97 N33 C90 O32 173.4(6) . . . . ?
C97 N33 C89 N32 87.5(7) . . . . ?
C8 N1 C9 C10 174.9(8) . . . . ?
C8 N1 C13 C12 -173.4(6) . . . . ?
C86 N29 C85 N28 -114.4(7) . . . . ?
C86 N29 C96 N32 112.9(6) . . . . ?
C86 N29 C96 C95 1.5(7) . . . . ?
C86 N30 C95 N31 -114.6(6) . . . . ?
C86 N30 C95 C96 -3.6(7) . . . . ?
C86 N30 C87 N38 117.0(7) . . . 7_666 ?
C82 N26 C99 N35 -115.4(5) . . . . ?
C82 N26 C99 C100 -4.1(6) . . . . ?
C82 N26 C83 N27 120.0(6) . . . . ?
C82 N25 C100 N36 110.7(6) . . . . ?
C82 N25 C100 C99 -1.2(6) . . . . ?
C82 N25 C81 N24 -106.4(6) . . . . ?
C80 N24 C101 N37 -116.7(5) . . . . ?
C80 N24 C101 C102 -5.1(6) . . . . ?
C80 N24 C81 N25 116.5(6) . . . . ?
C80 N23 C79 N31 -113.6(6) . . . 7_666 ?
C80 N23 C102 N38 111.8(6) . . . . ?
C80 N23 C102 C101 0.9(6) . . . . ?
C90 N34 C98 N27 -114.0(5) . . . . ?
C90 N34 C98 C97 -3.1(6) . . . . ?
C90 N34 C91 N35 123.0(6) . . . . ?
C90 N33 C97 N28 117.4(6) . . . . ?
C90 N33 C97 C98 6.1(6) . . . . ?
C90 N33 C89 N32 -120.8(6) . . . . ?
C32 C33 C34 N4 2.4(15) . . . . ?
C83 N26 C99 N35 87.8(6) . . . . ?
C83 N26 C99 C100 -160.9(5) . . . . ?
C83 N26 C82 O27 -16.9(9) . . . . ?
C83 N26 C82 N25 161.3(5) . . . . ?
C83 N27 C98 N34 -85.0(6) . . . . ?
C83 N27 C98 C97 163.2(5) . . . . ?
C83 N27 C84 O28 16.6(10) . . . . ?
C83 N27 C84 N28 -163.0(5) . . . . ?
C11 C14 C18 C17 -175.2(8) . . . . ?
C11 C14 C15 C16 175.0(7) . . . . ?
C11 C12 C13 N1 -0.3(10) . . . . ?
C11 C10 C9 N1 -2.5(14) . . . . ?
C14 C11 C12 C13 173.7(6) . . . . ?
C14 C11 C10 C9 -172.3(8) . . . . ?
C14 C18 C17 N2 -0.4(15) . . . . ?
C14 C15 C16 N2 0.7(14) . . . . ?
C31 N3 C27 C28 3.0(10) . . . . ?
C31 N3 C26 C23 131.3(6) . . . . ?
C31 C30 C29 C28 1.6(10) . . . . ?
C31 C30 C29 C32 -173.5(6) . . . . ?
C27 N3 C31 C30 -3.5(10) . . . . ?
C27 N3 C26 C23 -53.2(8) . . . . ?
C27 C28 C29 C32 173.2(6) . . . . ?
C27 C28 C29 C30 -2.0(10) . . . . ?
C45 N5 C49 C48 -0.6(10) . . . . ?
C45 N5 C44 C41 91.3(8) . . . . ?
C25 C20 C21 C22 2.2(8) . . . . ?
C92 N36 C100 N25 -116.8(5) . . . . ?
C92 N36 C100 C99 -5.2(6) . . . . ?
C92 N36 C93 N37 114.8(6) . . . . ?
C92 N35 C99 N26 112.5(6) . . . . ?
C92 N35 C99 C100 0.6(6) . . . . ?
C92 N35 C91 N34 -115.8(6) . . . . ?
C43 C38 C39 C40 0.5(11) . . . . ?
C43 C42 C41 C44 -176.1(7) . . . . ?
C43 C42 C41 C40 1.5(12) . . . . ?
C7 C2 C3 C4 1.5(10) . . . . ?
C7 C6 C5 C8 177.2(6) . . . . ?
C7 C6 C5 C4 1.1(9) . . . . ?
C52 N6 C53 C54 1.7(12) . . . . ?
C52 C51 C50 C47 178.6(6) . . . . ?
C52 C51 C50 C54 0.3(10) . . . . ?
C46 C47 C48 C49 3.0(10) . . . . ?
C46 C47 C50 C51 -44.3(9) . . . . ?
C46 C47 C50 C54 134.0(7) . . . . ?
C85 N28 C97 N33 82.0(7) . . . . ?
C85 N28 C97 C98 -167.4(5) . . . . ?
C85 N28 C84 O28 -9.1(11) . . . . ?
C85 N28 C84 N27 170.4(5) . . . . ?
C85 N29 C86 O29 12.2(11) . . . . ?
C85 N29 C86 N30 -165.6(6) . . . . ?
C85 N29 C96 N32 -85.2(7) . . . . ?
C85 N29 C96 C95 163.4(5) . . . . ?
C29 C28 C27 N3 -0.3(11) . . . . ?
C29 C32 C33 C34 -176.8(7) . . . . ?
C29 C32 C36 C35 176.4(7) . . . . ?
C84 N27 C98 N34 116.6(6) . . . . ?
C84 N27 C98 C97 4.9(6) . . . . ?
C84 N27 C83 N26 -125.4(6) . . . . ?
C84 N28 C97 N33 -110.7(6) . . . . ?
C84 N28 C97 C98 -0.1(7) . . . . ?
C84 N28 C85 N29 112.9(7) . . . . ?
C26 N3 C31 C30 172.1(6) . . . . ?
C26 N3 C27 C28 -172.5(6) . . . . ?
C26 C23 C24 C25 -175.8(5) . . . . ?
C26 C23 C22 C21 176.3(5) . . . . ?
C91 N34 C98 N27 94.1(6) . . . . ?
C91 N34 C98 C97 -155.1(5) . . . . ?
C91 N34 C90 O32 -22.8(9) . . . . ?
C91 N34 C90 N33 159.0(5) . . . . ?
C91 N35 C99 N26 -80.7(7) . . . . ?
C91 N35 C99 C100 167.4(5) . . . . ?
C91 N35 C92 O31 6.8(9) . . . . ?
C91 N35 C92 N36 -170.7(5) . . . . ?
C89 N32 C88 O33 -9.7(10) . . . . ?
C89 N32 C88 N31 170.7(6) . . . . ?
C89 N32 C96 N29 79.6(8) . . . . ?
C89 N32 C96 C95 -168.8(6) . . . . ?
C89 N33 C97 N28 -88.4(7) . . . . ?
C89 N33 C97 C98 160.4(5) . . . . ?
C89 N33 C90 N34 -162.3(5) . . . . ?
C89 N33 C90 O32 19.5(9) . . . . ?
C55 N8 C56 N9 122.7(7) . . . . ?
C55 N8 C74 C73 -12.0(7) . . . . ?
C55 N8 C74 N18 -121.6(8) . . . . ?
C55 N7 C73 N17 105.7(9) . . . . ?
C55 N7 C73 C74 -7.5(8) . . . . ?
C55 N7 C61 N14 -110.3(8) . . . . ?
C102 N23 C79 N31 80.6(7) . . . 7_666 ?
C102 N23 C80 N24 -4.1(7) . . . . ?
C102 N23 C80 O26 175.7(6) . . . . ?
C102 N38 C94 O30 -174.5(6) . . . . ?
C102 N38 C94 N37 3.4(7) . . . . ?
C12 C11 C14 C18 20.0(11) . . . . ?
C12 C11 C14 C15 -157.1(7) . . . . ?
C12 C11 C10 C9 3.0(12) . . . . ?
C53 N6 C52 C51 0.7(11) . . . . ?
C53 C54 C50 C51 1.9(11) . . . . ?
C53 C54 C50 C47 -176.5(7) . . . . ?
C10 C11 C14 C18 -164.8(8) . . . . ?
C10 C11 C14 C15 18.1(11) . . . . ?
C10 C11 C12 C13 -1.7(10) . . . . ?
C94 N37 C93 N36 -109.3(6) . . . . ?
C94 N37 C101 N24 109.7(5) . . . . ?
C94 N37 C101 C102 -1.4(6) . . . . ?
C94 N38 C102 N23 -115.1(6) . . . . ?
C94 N38 C102 C101 -4.0(6) . . . . ?
C42 C41 C44 N5 103.6(8) . . . . ?
C42 C41 C40 C39 -2.1(12) . . . . ?
C95 N31 C88 O33 176.6(6) . . . . ?
C95 N31 C88 N32 -3.8(7) . . . . ?
C95 N30 C86 O29 -173.1(7) . . . . ?
C95 N30 C86 N29 4.6(8) . . . . ?
C95 N30 C87 N38 -82.0(8) . . . 7_666 ?
C96 N29 C86 O29 174.0(7) . . . . ?
C96 N29 C86 N30 -3.7(8) . . . . ?
C96 N29 C85 N28 85.3(8) . . . . ?
C96 N32 C88 O33 -177.2(6) . . . . ?
C96 N32 C88 N31 3.3(8) . . . . ?
C96 N32 C89 N33 -80.0(8) . . . . ?
C9 N1 C8 C5 130.9(7) . . . . ?
C9 N1 C13 C12 0.9(10) . . . . ?
C13 N1 C8 C5 -54.8(8) . . . . ?
C13 N1 C9 C10 0.5(12) . . . . ?
C59 N12 C78 N22 -112.3(9) . . . . ?
C59 N12 C78 C77 -0.3(9) . . . . ?
C59 N11 C77 N21 114.6(9) . . . . ?
C59 N11 C77 C78 2.4(9) . . . . ?
C59 N11 C58 N10 -109.9(8) . . . . ?
C49 N5 C45 C46 2.2(10) . . . . ?
C49 N5 C44 C41 -83.1(8) . . . . ?
C39 C38 C43 C42 -1.0(10) . . . . ?
C24 C23 C26 N3 -78.9(7) . . . . ?
C24 C23 C22 C21 0.1(9) . . . . ?
C60 N14 C72 N16 -108.0(9) . . . . ?
C60 N14 C72 C71 5.1(9) . . . . ?
C60 N14 C61 N7 113.1(9) . . . . ?
C60 N13 C71 N15 121.0(9) . . . . ?
C60 N13 C71 C72 9.2(8) . . . . ?
C57 N10 C58 N11 108.9(8) . . . . ?
C63 N16 C72 N14 123.2(8) . . . . ?
C63 N16 C72 C71 8.7(8) . . . . ?
C63 N16 C64 N17 -127.7(8) . . . . ?
C63 N15 C71 N13 -107.5(9) . . . . ?
C63 N15 C71 C72 3.1(8) . . . . ?
C63 N15 C62 N12 115.7(9) . . . 5_766 ?
C33 C32 C29 C28 24.3(10) . . . . ?
C33 C32 C29 C30 -160.7(7) . . . . ?
C33 C32 C36 C35 0.1(11) . . . . ?
C44 N5 C45 C46 -172.2(6) . . . . ?
C44 N5 C49 C48 173.8(6) . . . . ?
C44 C41 C40 C39 175.6(7) . . . . ?
C67 N19 C75 C76 -1.8(9) . . . . ?
C67 N19 C75 N9 -114.3(8) . . . . ?
C67 N19 C66 N18 114.0(9) . . . . ?
C67 N20 C68 N21 -110.5(9) . . . . ?
C35 N4 C34 C33 -3.5(14) . . . . ?
C87 N38 C102 N23 85.5(7) 7_666 . . . ?
C87 N38 C102 C101 -163.4(5) 7_666 . . . ?
C87 N38 C94 O30 -14.5(10) 7_666 . . . ?
C87 N38 C94 N37 163.4(5) 7_666 . . . ?
C87 N30 C86 O29 -10.3(11) . . . . ?
C87 N30 C86 N29 167.5(6) . . . . ?
C87 N30 C95 N31 82.9(7) . . . . ?
C87 N30 C95 C96 -166.1(6) . . . . ?
C18 C14 C15 C16 -2.2(11) . . . . ?
C15 C14 C18 C17 2.1(12) . . . . ?
C56 N8 C55 O18 -11.9(11) . . . . ?
C56 N8 C55 N7 166.7(6) . . . . ?
C56 N8 C74 C73 -171.0(6) . . . . ?
C56 N8 C74 N18 79.4(10) . . . . ?
C72 N16 C63 N15 -7.2(8) . . . . ?
C72 N16 C63 O22 173.3(7) . . . . ?
C72 N16 C64 N17 77.5(10) . . . . ?
C72 N14 C60 N13 0.7(9) . . . . ?
C72 N14 C60 O21 -177.5(8) . . . . ?
C72 N14 C61 N7 -82.8(10) . . . . ?
C69 N22 C70 N13 -124.9(9) . . . 5_766 ?
C69 N22 C78 N12 117.8(9) . . . . ?
C69 N22 C78 C77 5.5(9) . . . . ?
C69 N21 C77 N11 -113.8(9) . . . . ?
C69 N21 C77 C78 -2.4(9) . . . . ?
C69 N21 C68 N20 109.6(9) . . . . ?
C73 N7 C55 O18 178.6(6) . . . . ?
C73 N7 C55 N8 0.0(8) . . . . ?
C73 N7 C61 N14 73.7(10) . . . . ?
C73 N17 C65 O23 179.8(7) . . . . ?
C73 N17 C65 N18 -3.1(8) . . . . ?
C73 N17 C64 N16 -85.7(10) . . . . ?
C73 C74 N18 C65 -11.1(8) . . . . ?
C73 C74 N18 C66 164.7(7) . . . . ?
C65 N17 C73 N7 -117.2(8) . . . . ?
C65 N17 C73 C74 -3.6(8) . . . . ?
C65 N17 C64 N16 122.0(8) . . . . ?
C40 C41 C44 N5 -74.0(9) . . . . ?
C17 N2 C16 C15 1.0(14) . . . . ?
C75 N19 C67 O24 -174.3(7) . . . . ?
C75 N19 C67 N20 4.7(9) . . . . ?
C75 N19 C66 N18 -78.1(11) . . . . ?
C75 C76 N20 C67 4.6(9) . . . . ?
C75 C76 N20 C68 175.0(7) . . . . ?
C75 C76 N10 C57 -3.1(9) . . . . ?
C75 C76 N10 C58 -165.5(7) . . . . ?
C66 N19 C67 O24 -5.3(13) . . . . ?
C66 N19 C67 N20 173.7(7) . . . . ?
C66 N19 C75 C76 -170.6(7) . . . . ?
C66 N19 C75 N9 76.9(10) . . . . ?
C74 N8 C55 O18 -170.4(6) . . . . ?
C74 N8 C55 N7 8.2(8) . . . . ?
C74 N8 C56 N9 -80.8(8) . . . . ?
C48 C47 C46 C45 -1.5(10) . . . . ?
C48 C47 C50 C51 137.2(7) . . . . ?
C48 C47 C50 C54 -44.5(9) . . . . ?
C36 C32 C29 C28 -151.8(7) . . . . ?
C36 C32 C29 C30 23.2(10) . . . . ?
C36 C32 C33 C34 -0.5(12) . . . . ?
C71 N13 C60 N14 -6.6(9) . . . . ?
C71 N13 C60 O21 171.6(8) . . . . ?
C71 N15 C63 N16 2.4(8) . . . . ?
C71 N15 C63 O22 -178.2(7) . . . . ?
C71 N15 C62 N12 -83.3(10) . . . 5_766 ?
C64 N17 C73 N7 88.5(9) . . . . ?
C64 N17 C73 C74 -157.9(7) . . . . ?
C64 N17 C65 O23 -25.1(12) . . . . ?
C64 N17 C65 N18 152.0(7) . . . . ?
C64 N16 C63 N15 -165.0(7) . . . . ?
C64 N16 C63 O22 15.5(12) . . . . ?
C64 N16 C72 N14 -79.6(10) . . . . ?
C64 N16 C72 C71 165.9(7) . . . . ?
C62 N15 C63 N16 165.2(7) . . . . ?
C62 N15 C63 O22 -15.3(12) . . . . ?
C62 N15 C71 N13 89.5(9) . . . . ?
C62 N15 C71 C72 -160.0(7) . . . . ?
C62 N12 C59 O20 -14.3(13) 5_766 . . . ?
C62 N12 C59 N11 164.1(8) 5_766 . . . ?
C62 N12 C78 N22 85.6(10) 5_766 . . . ?
C62 N12 C78 C77 -162.4(8) 5_766 . . . ?
C76 C75 N9 C57 4.1(8) . . . . ?
C76 C75 N9 C56 162.8(7) . . . . ?
C76 N20 C68 N21 79.8(11) . . . . ?
C76 N10 C58 N11 -90.3(9) . . . . ?
C61 N7 C55 O18 2.2(11) . . . . ?
C61 N7 C55 N8 -176.4(7) . . . . ?
C61 N7 C73 N17 -77.9(10) . . . . ?
C61 N7 C73 C74 168.9(7) . . . . ?
C61 N14 C60 N13 166.8(7) . . . . ?
C61 N14 C60 O21 -11.4(13) . . . . ?
C61 N14 C72 N16 86.0(10) . . . . ?
C61 N14 C72 C71 -160.9(8) . . . . ?
C70 N13 C60 N14 -161.0(7) 5_766 . . . ?
C70 N13 C60 O21 17.1(13) 5_766 . . . ?
C70 N13 C71 N15 -83.8(10) 5_766 . . . ?
C70 N13 C71 C72 164.4(7) 5_766 . . . ?
C70 N22 C69 O25 16.0(13) . . . . ?
C70 N22 C69 N21 -163.4(8) . . . . ?
C70 N22 C78 N12 -86.4(10) . . . . ?
C70 N22 C78 C77 161.3(8) . . . . ?
N20 C76 N10 C57 -113.3(9) . . . . ?
N20 C76 N10 C58 84.4(10) . . . . ?
N10 C57 N9 C56 -165.2(7) . . . . ?
N10 C57 N9 C75 -6.2(9) . . . . ?
N10 C76 N20 C67 115.5(9) . . . . ?
N10 C76 N20 C68 -74.1(11) . . . . ?
N9 C57 N10 C76 5.8(9) . . . . ?
N9 C57 N10 C58 168.4(7) . . . . ?
N9 C75 C76 N20 119.3(7) . . . . ?
N9 C75 C76 N10 -0.6(8) . . . . ?
C78 N22 C69 O25 172.2(8) . . . . ?
C78 N22 C69 N21 -7.2(9) . . . . ?
C78 N22 C70 N13 81.3(11) . . . 5_766 ?
C78 N12 C59 O20 -176.6(8) . . . . ?
C78 N12 C59 N11 1.8(9) . . . . ?
C34 N4 C35 C36 3.0(14) . . . . ?
C77 N11 C58 N10 79.3(9) . . . . ?
C77 N21 C68 N20 -90.0(10) . . . . ?
C58 N11 C77 N21 -73.8(10) . . . . ?
C58 N11 C77 C78 174.1(7) . . . . ?
C68 N21 C77 N11 84.2(10) . . . . ?
C68 N21 C77 C78 -164.4(7) . . . . ?
C16 N2 C17 C18 -1.1(15) . . . . ?
C50 C51 C52 N6 -1.6(11) . . . . ?
C50 C47 C46 C45 179.9(6) . . . . ?
C50 C47 C48 C49 -178.5(6) . . . . ?
C81 N24 C101 N37 83.8(6) . . . . ?
C81 N24 C101 C102 -164.6(5) . . . . ?
C81 N24 C80 O26 -14.6(9) . . . . ?
C81 N24 C80 N23 165.3(5) . . . . ?
C81 N25 C100 N36 -78.8(7) . . . . ?
C81 N25 C100 C99 169.3(5) . . . . ?
C81 N25 C82 N26 -172.1(5) . . . . ?
C81 N25 C82 O27 6.0(9) . . . . ?
C5 C6 C7 C2 -0.9(9) . . . . ?
C22 C23 C26 N3 104.9(7) . . . . ?
C22 C23 C24 C25 0.4(9) . . . . ?
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 -0.251 0.250 1114.6 349.9 ?
2 0.000 -0.287 0.750 1114.6 350.4 ?
3 0.192 0.329 0.691 59.9 13.6 ?
4 0.192 0.671 0.191 59.9 17.2 ?
5 0.308 0.171 0.309 59.9 15.4 ?
6 0.308 0.829 0.809 59.9 11.8 ?
7 0.500 -0.224 0.250 1114.6 349.9 ?
8 0.500 0.059 0.750 1114.6 350.4 ?
9 0.692 0.171 0.191 59.9 17.2 ?
10 0.692 0.829 0.691 59.9 13.6 ?
11 0.808 0.329 0.809 59.9 11.8 ?
12 0.808 0.671 0.309 59.9 15.4 ?
