#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569150.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_1569150
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             2022-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.859(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.321(3)
_cell_length_b                   17.1678(12)
_cell_length_c                   36.282(2)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.72
_cell_volume                     25079(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      270.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.349
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7635.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.588
_refine_diff_density_min         -2.449
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28415
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0713P)²+519.6908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19065
_reflns_number_total             28415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_270K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569150
_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.
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C96(H96), C98(H98), C99(H99), C101(H101), C100(H100),
 C102(H102), C71(H71), C77(H77), C78(H78), C73(H73), C72(H72), C75(H75),
 C74(H74), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C80(H80A,H80B), C8(H8A,H8B), C93(H93A,H93B),
 C91(H91A,H91B), C84(H84A,H84B), C82(H82A,H82B), C88(H88A,H88B), C44(H44A,H44B),
  C56(H56A,H56B), C26(H26A,H26B), C60(H60A,H60B), C62(H62A,H62B), C58(H58A,
 H58B), C66(H66A,H66B), C70(H70A,H70B), C64(H64A,H64B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C51(H51), C25(H25), C27(H27), C6(H6), C45(H45), C3(H3),
 C28(H28), C52(H52), C4(H4), C46(H46), C43(H43), C49(H49), C24(H24), C31(H31),
 C7(H7), C12(H12), C42(H42), C53(H53), C30(H30), C54(H54), C13(H13), C10(H10),
 C9(H9), C33(H33), C48(H48), C36(H36), C39(H39), C40(H40), C34(H34), C15(H15),
 C17(H17), C18(H18), C35(H35), C16(H16)
;
_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 0.66973(2) -0.36039(2) 0.65726(2) 0.02604(8) Uani 1 1 d . . . . .
U2 U 0.65679(2) -0.56556(2) 0.70907(2) 0.02702(9) Uani 1 1 d . . . . .
U3 U 0.59152(2) -0.41711(2) 0.63980(2) 0.04260(11) Uani 1 1 d . . . . .
O8 O 0.61279(15) -0.3332(4) 0.6139(2) 0.0389(16) Uani 1 1 d . . . . .
O13 O 0.70637(16) -0.5609(4) 0.7169(2) 0.0386(15) Uani 1 1 d . . . . .
O14 O 0.68732(16) -0.6827(3) 0.7591(2) 0.0366(15) Uani 1 1 d . . . . .
O7 O 0.64375(14) -0.4553(3) 0.6683(2) 0.0351(15) Uani 1 1 d . . . . .
O12 O 0.71769(15) -0.4377(4) 0.7172(2) 0.0363(15) Uani 1 1 d . . . . .
O1 O 0.66687(17) -0.4142(4) 0.6132(2) 0.0387(15) Uani 1 1 d . . . . .
O15 O 0.64056(17) -0.6506(4) 0.7479(2) 0.0434(17) Uani 1 1 d . . . . .
O9 O 0.60387(17) -0.5308(4) 0.6833(3) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.63925(17) -0.6277(4) 0.6606(2) 0.0415(16) Uani 1 1 d . . . . .
O2 O 0.67529(17) -0.3036(4) 0.7023(2) 0.0356(15) Uani 1 1 d . . . . .
O10 O 0.65887(16) -0.2447(4) 0.6127(2) 0.0378(15) Uani 1 1 d . . . . .
O4 O 0.67675(18) -0.5091(4) 0.7597(2) 0.0419(16) Uani 1 1 d . . . . .
O18 O 0.54887(17) -0.3128(4) 0.5966(3) 0.056(2) Uani 1 1 d . . . . .
O16 O 0.72246(17) -0.3033(5) 0.6802(3) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.731738 -0.333417 0.672014 0.080 Uiso 1 1 d R U . . .
H16B H 0.736323 -0.302398 0.709829 0.080 Uiso 1 1 d R U . . .
O29 O 0.80084(16) 0.3478(4) 0.3960(2) 0.0409(16) Uani 1 1 d . . . . .
O5 O 0.5723(2) -0.4725(4) 0.5882(3) 0.067(3) Uani 1 1 d . . . . .
C19 C 0.72803(18) -0.5068(4) 0.7280(2) 0.0161(14) Uani 1 1 d . U . . .
O6 O 0.60648(19) -0.3598(5) 0.6895(3) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.6144(2) -0.2767(4) 0.5434(3) 0.064(2) Uani 1 1 d . . . . .
N26 N 0.70683(19) 0.3791(4) 0.3261(3) 0.0339(17) Uani 1 1 d . . . . .
N3 N 0.88632(19) -0.5893(5) 0.8660(3) 0.0362(18) Uani 1 1 d . . . . .
N38 N 0.80015(19) 0.0359(5) 0.4152(3) 0.0345(17) Uani 1 1 d . . . . .
O26 O 0.77555(19) -0.0458(4) 0.4378(3) 0.0485(18) Uani 1 1 d . . . . .
O31 O 0.70940(19) 0.0705(4) 0.3413(3) 0.0466(18) Uani 1 1 d . . . . .
N28 N 0.79293(19) 0.2188(4) 0.3733(3) 0.0338(17) Uani 1 1 d . . . . .
O27 O 0.8010(2) -0.0633(5) 0.5578(3) 0.057(2) Uani 1 1 d . . . . .
N35 N 0.8826(2) 0.1064(5) 0.6485(3) 0.041(2) Uani 1 1 d . . . . .
O19 O 0.5814(2) -0.1476(5) 0.6868(3) 0.060(2) Uani 1 1 d . . . . .
O17 O 0.5421(2) -0.4480(5) 0.6391(4) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.529692 -0.407951 0.630324 0.124 Uiso 1 1 d R U . . .
H17B H 0.530042 -0.482111 0.618444 0.124 Uiso 1 1 d R U . . .
O23 O 0.4404(2) -0.0444(6) 0.6130(3) 0.068(2) Uani 1 1 d . . . . .
O32 O 0.6348(2) 0.2054(4) 0.3130(3) 0.056(2) Uani 1 1 d . . . . .
N29 N 0.8378(2) 0.1460(4) 0.4395(3) 0.0359(18) Uani 1 1 d . . . . .
N31 N 0.75639(19) 0.1069(4) 0.3491(3) 0.0335(17) Uani 1 1 d . . . . .
O28 O 0.73117(18) 0.4779(4) 0.3798(3) 0.0472(18) Uani 1 1 d . . . . .
N33 N 0.66871(19) 0.2708(4) 0.3001(3) 0.0337(17) Uani 1 1 d . . . . .
C23 C 0.8274(2) -0.5733(5) 0.7953(3) 0.033(2) Uani 1 1 d . . . . .
N32 N 0.7129(2) 0.1885(4) 0.3141(3) 0.0343(17) Uani 1 1 d . . . . .
N23 N 0.8471(2) -0.0219(5) 0.5637(3) 0.041(2) Uani 1 1 d . . . . .
N37 N 0.8309(2) -0.0109(5) 0.4861(3) 0.0385(19) Uani 1 1 d . . . . .
N24 N 0.8456(2) -0.0048(5) 0.6232(3) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.6628(2) 0.0909(4) 0.4947(3) 0.0378(19) Uani 1 1 d . . . . .
C5 C 0.6394(3) -0.0032(5) 0.5226(4) 0.037(2) Uani 1 1 d . . . . .
N27 N 0.74989(19) 0.2986(4) 0.3350(3) 0.0330(17) Uani 1 1 d . . . . .
O33 O 0.8941(2) 0.2121(5) 0.6204(3) 0.060(2) Uani 1 1 d . . . . .
N34 N 0.6358(2) 0.3405(5) 0.3089(3) 0.043(2) Uani 1 1 d . . . . .
O30 O 0.8666(2) 0.2342(4) 0.4986(3) 0.055(2) Uani 1 1 d . . . . .
O20 O 0.61042(19) 0.0537(5) 0.6990(3) 0.063(2) Uani 1 1 d . . . . .
C95 C 0.7667(2) 0.1722(5) 0.3352(3) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.772701 0.155191 0.315232 0.039 Uiso 1 1 calc R U . . .
N5 N 0.6830(3) -0.9369(5) 0.9118(3) 0.046(2) Uani 1 1 d . . . . .
N36 N 0.8839(2) 0.0889(5) 0.5886(3) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.8069(2) -0.6177(5) 0.8004(3) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.815214 -0.662552 0.818406 0.041 Uiso 1 1 calc R U . . .
N30 N 0.8663(2) 0.1023(5) 0.5110(3) 0.043(2) Uani 1 1 d . . . . .
N25 N 0.6756(2) 0.4474(4) 0.3384(3) 0.0372(18) Uani 1 1 d . . . . .
N6 N 0.7271(2) -0.7583(6) 1.1148(3) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7740(2) -0.5963(5) 0.7792(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.760284 -0.627149 0.782318 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6657(2) -0.6956(5) 0.7653(3) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.76183(19) -0.5283(5) 0.7531(3) 0.0281(18) Uani 1 1 d . . . . .
C89 C 0.7741(2) 0.0343(5) 0.3664(3) 0.036(2) Uani 1 1 d . . . . .
H89A H 0.783564 0.021859 0.350499 0.043 Uiso 1 1 calc R U . . .
H89B H 0.758481 -0.006724 0.359767 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6363(3) -0.2313(6) 0.5695(4) 0.041(2) Uani 1 1 d . . . . .
O24 O 0.4669(2) 0.1498(6) 0.6079(3) 0.074(3) Uani 1 1 d . . . . .
C97 C 0.6739(2) 0.3497(5) 0.2919(3) 0.0292(19) Uani 1 1 d . . . . .
H97 H 0.667443 0.356023 0.260728 0.035 Uiso 1 1 calc R U . . .
N9 N 0.5318(2) -0.1890(6) 0.6701(4) 0.059(3) Uani 1 1 d . . . . .
N14 N 0.5726(2) 0.2772(6) 0.5648(4) 0.066(3) Uani 1 1 d . . . . .
O21 O 0.60948(19) 0.1771(5) 0.6094(4) 0.081(3) Uani 1 1 d . . . . .
O25 O 0.4702(2) 0.3003(6) 0.5204(4) 0.080(3) Uani 1 1 d . . . . .
C79 C 0.7994(2) -0.0102(5) 0.4459(3) 0.036(2) Uani 1 1 d . . . . .
C86 C 0.8283(2) 0.1978(6) 0.4022(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.833425 0.173116 0.383035 0.045 Uiso 1 1 calc R U . . .
H86B H 0.841503 0.244969 0.414819 0.045 Uiso 1 1 calc R U . . .
O22 O 0.4197(2) -0.1608(5) 0.5189(4) 0.073(3) Uani 1 1 d . . . . .
C50 C 0.7118(3) -0.8283(6) 1.0354(4) 0.040(2) Uani 1 1 d . . . . .
N7 N 0.4936(2) -0.3420(6) 0.5444(4) 0.056(3) Uani 1 1 d . . . . .
C51 C 0.6936(3) -0.7625(6) 1.0335(4) 0.047(3) Uani 1 1 d . . . . .
H51 H 0.675600 -0.742327 1.005668 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7829(2) -0.4817(6) 0.7494(3) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.775149 -0.434979 0.733249 0.042 Uiso 1 1 calc R U . . .
C81 C 0.8283(3) -0.0323(6) 0.5791(4) 0.042(2) Uani 1 1 d . . . . .
N11 N 0.5702(2) 0.0577(6) 0.7105(3) 0.057(3) Uani 1 1 d . . . . .
N13 N 0.5786(2) 0.2429(6) 0.6279(4) 0.068(3) Uani 1 1 d . . . . .
C27 C 0.9060(3) -0.6494(5) 0.8925(4) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.902286 -0.698863 0.879860 0.049 Uiso 1 1 calc R U . . .
C96 C 0.7366(2) 0.2274(5) 0.3093(3) 0.034(2) Uani 1 1 d . . . . .
H96 H 0.727671 0.234173 0.276966 0.040 Uiso 1 1 calc R U . . .
C90 C 0.7242(2) 0.1171(5) 0.3358(3) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.6671(2) -0.7673(5) 0.7910(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6644(3) -0.0251(6) 0.5685(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.681343 0.009263 0.588934 0.046 Uiso 1 1 calc R U . . .
N18 N 0.5120(3) 0.0971(7) 0.6736(4) 0.064(3) Uani 1 1 d . . . . .
C45 C 0.6595(3) -0.9172(7) 0.9171(4) 0.046(3) Uani 1 1 d . . . . .
H45 H 0.637270 -0.927524 0.893789 0.055 Uiso 1 1 calc R U . . .
N16 N 0.5217(2) 0.2803(6) 0.5895(4) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.6379(2) -0.1521(6) 0.5533(3) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.6134(3) -0.1284(6) 0.5086(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.596051 -0.162299 0.488649 0.053 Uiso 1 1 calc R U . . .
C98 C 0.6514(2) 0.3977(5) 0.2989(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.635111 0.428548 0.271560 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9318(3) -0.6372(6) 0.9384(4) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.945664 -0.678150 0.956498 0.057 Uiso 1 1 calc R U . . .
C94 C 0.8879(3) 0.1443(6) 0.6197(4) 0.045(3) Uani 1 1 d . . . . .
C83 C 0.7066(3) 0.4389(5) 0.3508(3) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.5518(2) -0.0739(6) 0.7047(4) 0.059(3) Uani 1 1 d . . . . .
C52 C 0.7041(3) -0.7310(7) 1.0747(4) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.693715 -0.685452 1.073671 0.063 Uiso 1 1 calc R U . . .
N15 N 0.5186(2) 0.3322(6) 0.5312(4) 0.069(3) Uani 1 1 d . . . . .
C4 C 0.6139(3) -0.0560(6) 0.4928(4) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.597351 -0.041990 0.462467 0.051 Uiso 1 1 calc R U . . .
N17 N 0.5198(3) 0.1973(7) 0.6423(4) 0.064(3) Uani 1 1 d . . . . .
C80 C 0.8398(3) -0.0614(6) 0.5237(4) 0.044(2) Uani 1 1 d . . . . .
H80A H 0.821587 -0.097337 0.512876 0.053 Uiso 1 1 calc R U . . .
H80B H 0.858995 -0.091925 0.532560 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9368(2) -0.5637(6) 0.9573(3) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.6391(3) 0.0787(5) 0.5066(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.616773 0.090596 0.479693 0.051 Uiso 1 1 calc R U . . .
H8B H 0.644598 0.115109 0.530671 0.051 Uiso 1 1 calc R U . . .
N19 N 0.4959(3) -0.0348(7) 0.6756(4) 0.064(3) Uani 1 1 d . . . . .
C93 C 0.8916(3) 0.1427(7) 0.6905(4) 0.043(2) Uani 1 1 d . . . . .
H93A H 0.906769 0.108531 0.716220 0.052 Uiso 1 1 calc R U . . .
H93B H 0.903317 0.190764 0.695078 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6687(3) -0.8820(7) 0.9572(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.652548 -0.867365 0.960624 0.057 Uiso 1 1 calc R U . . .
C99 C 0.8776(3) 0.0235(6) 0.6401(4) 0.040(2) Uani 1 1 d . . . . .
H99 H 0.895180 -0.006087 0.667051 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6927(3) -0.8199(6) 0.8086(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.709027 -0.812350 0.804430 0.051 Uiso 1 1 calc R U . . .
N21 N 0.4555(3) -0.2415(6) 0.5804(5) 0.073(4) Uani 1 1 d . . . . .
C101 C 0.8331(3) 0.0625(6) 0.4338(3) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.840773 0.041279 0.416556 0.048 Uiso 1 1 calc R U . . .
C47 C 0.7022(3) -0.8677(6) 0.9928(4) 0.045(3) Uani 1 1 d . . . . .
C55 C 0.5207(3) -0.3137(6) 0.5844(5) 0.054(3) Uani 1 1 d . . . . .
C59 C 0.5880(3) 0.0859(7) 0.6973(4) 0.056(3) Uani 1 1 d . . . . .
C85 C 0.7828(2) 0.2939(5) 0.3706(3) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.7149(3) -0.9245(6) 0.9454(4) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.730600 -0.938707 0.940880 0.062 Uiso 1 1 calc R U . . .
C92 C 0.6452(3) 0.2667(6) 0.3078(4) 0.041(2) Uani 1 1 d . . . . .
N22 N 0.4415(2) -0.2735(6) 0.5112(4) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.8156(2) -0.5051(6) 0.7700(3) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.829392 -0.474846 0.766757 0.050 Uiso 1 1 calc R U . . .
C91 C 0.6778(2) 0.2046(5) 0.2852(3) 0.035(2) Uani 1 1 d . . . . .
H91A H 0.670439 0.213907 0.253988 0.042 Uiso 1 1 calc R U . . .
H91B H 0.666106 0.158989 0.284520 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8901(2) -0.5183(6) 0.8842(4) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.875775 -0.478045 0.865731 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7049(3) 0.1271(6) 0.4724(4) 0.042(2) Uani 1 1 d . . . . .
C87 C 0.8568(2) 0.1685(6) 0.4837(4) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.9664(2) -0.5474(6) 1.0061(3) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6630(3) -0.1010(5) 0.5828(4) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.679569 -0.116634 0.612874 0.046 Uiso 1 1 calc R U . . .
N4 N 1.0234(3) -0.5125(8) 1.0948(3) 0.070(3) Uani 1 1 d . . . . .
C12 C 0.7161(3) 0.0909(6) 0.5134(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.738482 0.078563 0.534326 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6938(3) -0.8837(6) 0.8322(4) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.711403 -0.918446 0.844999 0.058 Uiso 1 1 calc R U . . .
C84 C 0.7325(2) 0.3721(5) 0.3191(4) 0.035(2) Uani 1 1 d . . . . .
H84A H 0.722322 0.377723 0.286502 0.042 Uiso 1 1 calc R U . . .
H84B H 0.748409 0.414134 0.335259 0.042 Uiso 1 1 calc R U . . .
N8 N 0.5113(2) -0.2874(6) 0.6107(4) 0.058(3) Uani 1 1 d . . . . .
C82 C 0.8349(3) -0.0170(5) 0.6517(4) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.816708 -0.053921 0.636539 0.050 Uiso 1 1 calc R U . . .
H82B H 0.853077 -0.040115 0.680600 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7447(3) -0.8211(8) 1.1173(4) 0.060(3) Uani 1 1 d . . . . .
H53 H 0.761913 -0.840317 1.146025 0.071 Uiso 1 1 calc R U . . .
C100 C 0.8788(3) 0.0111(6) 0.5987(4) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.896930 -0.023916 0.606717 0.051 Uiso 1 1 calc R U . . .
C30 C 0.9148(3) -0.5054(6) 0.9297(4) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.916943 -0.456574 0.942243 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7376(3) -0.8569(7) 1.0785(4) 0.051(3) Uani 1 1 d . . . . .
H54 H 0.749838 -0.899776 1.080981 0.061 Uiso 1 1 calc R U . . .
N20 N 0.4764(3) -0.1492(7) 0.6426(4) 0.063(3) Uani 1 1 d . . . . .
C88 C 0.8936(3) 0.1051(8) 0.5591(4) 0.049(3) Uani 1 1 d . . . . .
H88A H 0.903620 0.156382 0.566413 0.059 Uiso 1 1 calc R U . . .
H88B H 0.910211 0.067480 0.565378 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6719(3) -0.9661(6) 0.8657(4) 0.053(3) Uani 1 1 d . . . . .
H44A H 0.650621 -0.991962 0.850242 0.064 Uiso 1 1 calc R U . . .
H44B H 0.687911 -1.003289 0.869473 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5347(3) -0.2672(7) 0.6601(5) 0.059(3) Uani 1 1 d . . . . .
H56A H 0.530915 -0.301904 0.677595 0.071 Uiso 1 1 calc R U . . .
H56B H 0.557214 -0.275765 0.670165 0.071 Uiso 1 1 calc R U . . .
N2 N 0.7743(4) 0.2099(8) 0.4497(5) 0.080(4) Uani 1 1 d . . . . .
C102 C 0.8538(3) 0.0311(6) 0.4833(3) 0.039(2) Uani 1 1 d . . . . .
H102 H 0.872009 -0.002251 0.489838 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8622(2) -0.6017(7) 0.8154(3) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.861334 -0.656818 0.808953 0.053 Uiso 1 1 calc R U . . .
H26B H 0.870189 -0.574688 0.800278 0.053 Uiso 1 1 calc R U . . .
N12 N 0.5780(2) 0.1610(6) 0.6810(4) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.6946(3) 0.0729(6) 0.5237(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.702519 0.047972 0.551308 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6691(3) -0.8969(6) 0.8373(4) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.6710(3) 0.1400(8) 0.4416(4) 0.061(4) Uani 1 1 d . . . . .
H10 H 0.662094 0.160718 0.412666 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7286(3) 0.1527(6) 0.4637(4) 0.051(3) Uani 1 1 d . . . . .
C63 C 0.5002(3) 0.3050(8) 0.5449(5) 0.064(4) Uani 1 1 d . . . . .
C9 C 0.6505(3) 0.1225(7) 0.4534(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.627904 0.132492 0.432643 0.071 Uiso 1 1 calc R U . . .
C61 C 0.5892(3) 0.2265(7) 0.6019(5) 0.060(3) Uani 1 1 d . . . . .
C57 C 0.5578(3) -0.1364(7) 0.6873(4) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.9950(3) -0.5930(7) 1.0270(4) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.995942 -0.635711 1.012029 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4962(3) 0.1489(8) 0.6388(5) 0.064(4) Uani 1 1 d . . . . .
C48 C 0.7256(3) -0.8915(7) 0.9864(4) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.748132 -0.885024 1.009709 0.062 Uiso 1 1 calc R U . . .
C69 C 0.4374(3) -0.2192(8) 0.5348(5) 0.063(4) Uani 1 1 d . . . . .
C36 C 0.9665(3) -0.4848(9) 1.0298(4) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.947801 -0.453545 1.017526 0.077 Uiso 1 1 calc R U . . .
C71 C 0.4640(3) -0.3346(7) 0.5420(5) 0.061(4) Uani 1 1 d . . . . .
H71 H 0.452436 -0.384614 0.534705 0.074 Uiso 1 1 calc R U . . .
C60 C 0.5965(3) 0.2159(8) 0.6738(5) 0.074(4) Uani 1 1 d . . . . .
H60A H 0.602667 0.260208 0.694014 0.089 Uiso 1 1 calc R U . . .
H60B H 0.616775 0.191070 0.682333 0.089 Uiso 1 1 calc R U . . .
C77 C 0.5555(3) 0.3052(7) 0.6100(5) 0.065(4) Uani 1 1 d . . . . .
H77 H 0.562693 0.346578 0.632809 0.078 Uiso 1 1 calc R U . . .
C78 C 0.5535(3) 0.3337(7) 0.5681(5) 0.066(4) Uani 1 1 d . . . . .
H78 H 0.562787 0.386177 0.573058 0.079 Uiso 1 1 calc R U . . .
C73 C 0.5103(3) -0.1668(8) 0.6816(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 0.510891 -0.205171 0.702093 0.074 Uiso 1 1 calc R U . . .
C72 C 0.4765(3) -0.3068(7) 0.5890(6) 0.071(4) Uani 1 1 d . . . . .
H72 H 0.474613 -0.347742 0.606193 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6427(3) -0.7793(7) 0.7962(4) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.625509 -0.743475 0.784492 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4679(3) -0.0737(9) 0.6408(5) 0.066(4) Uani 1 1 d . . . . .
C62 C 0.4953(3) -0.3772(7) 0.5106(6) 0.079(5) Uani 1 1 d . . . . .
H62A H 0.483906 -0.426896 0.502185 0.095 Uiso 1 1 calc R U . . .
H62B H 0.518471 -0.387825 0.524250 0.095 Uiso 1 1 calc R U . . .
C58 C 0.5768(3) -0.0174(9) 0.7326(4) 0.064(4) Uani 1 1 d . . . . .
H58A H 0.597858 -0.036782 0.740841 0.077 Uiso 1 1 calc R U . . .
H58B H 0.578988 -0.010749 0.760830 0.077 Uiso 1 1 calc R U . . .
C66 C 0.4957(4) 0.0479(9) 0.6858(6) 0.075(4) Uani 1 1 d . . . . .
H66A H 0.472837 0.065057 0.669431 0.091 Uiso 1 1 calc R U . . .
H66B H 0.506368 0.053614 0.718545 0.091 Uiso 1 1 calc R U . . .
C70 C 0.5842(3) 0.2841(9) 0.5370(6) 0.086(5) Uani 1 1 d . . . . .
H70A H 0.593946 0.335272 0.541773 0.103 Uiso 1 1 calc R U . . .
H70B H 0.601438 0.245737 0.547144 0.103 Uiso 1 1 calc R U . . .
C40 C 0.6437(3) -0.8450(7) 0.8189(4) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.626736 -0.853845 0.821721 0.068 Uiso 1 1 calc R U . . .
C34 C 1.0223(3) -0.5720(9) 1.0714(4) 0.066(4) Uani 1 1 d . . . . .
H34 H 1.041228 -0.602910 1.085513 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7199(4) 0.2103(8) 0.4304(4) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.698489 0.230294 0.411470 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7827(5) 0.1561(10) 0.4812(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.804476 0.138411 0.499754 0.114 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 0.1249(8) 0.4878(6) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.766902 0.084703 0.508856 0.090 Uiso 1 1 calc R U . . .
C35 C 0.9965(4) -0.4703(10) 1.0741(5) 0.074(4) Uani 1 1 d . . . . .
H35 H 0.997022 -0.426846 1.089779 0.088 Uiso 1 1 calc R U . . .
C75 C 0.5473(3) 0.1148(9) 0.7075(5) 0.069(4) Uani 1 1 d . . . . .
H75 H 0.552867 0.127043 0.737836 0.082 Uiso 1 1 calc R U . . .
C74 C 0.5236(3) -0.0872(8) 0.7056(5) 0.062(3) Uani 1 1 d . . . . .
H74 H 0.530153 -0.087795 0.737092 0.074 Uiso 1 1 calc R U . . .
C64 C 0.5097(4) 0.2718(9) 0.6168(5) 0.079(4) Uani 1 1 d . . . . .
H64A H 0.485621 0.275002 0.596678 0.095 Uiso 1 1 calc R U . . .
H64B H 0.518040 0.314508 0.638572 0.095 Uiso 1 1 calc R U . . .
C16 C 0.7442(5) 0.2358(9) 0.4268(5) 0.077(5) Uani 1 1 d . . . . .
H16 H 0.738362 0.275611 0.405891 0.093 Uiso 1 1 calc R U . . .
C76 C 0.5523(3) 0.1859(8) 0.6858(5) 0.068(4) Uani 1 1 d . . . . .
H76 H 0.559384 0.232026 0.705507 0.082 Uiso 1 1 calc R U . . .
C68 C 0.4525(4) -0.2064(9) 0.6141(6) 0.080(5) Uani 1 1 d . . . . .
H68A H 0.430625 -0.183106 0.597980 0.096 Uiso 1 1 calc R U . . .
H68B H 0.453891 -0.247429 0.633624 0.096 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
O8 U1 U3 36.47(15) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 141.7(2) . . ?
O7 U1 U3 34.92(14) . . ?
O7 U1 O8 70.1(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 142.0(2) . . ?
O7 U1 O16 147.7(2) . . ?
O12 U1 U3 112.79(15) . . ?
O12 U1 O16 68.1(2) . . ?
O1 U1 U3 101.8(2) . . ?
O1 U1 O8 95.3(3) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O12 91.2(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O16 90.1(3) . . ?
O2 U1 U3 82.4(2) . . ?
O2 U1 O8 87.9(3) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O12 87.4(3) . . ?
O2 U1 O1 175.9(3) . . ?
O2 U1 O10 90.7(3) . . ?
O2 U1 O16 85.8(3) . . ?
O10 U1 U3 108.09(16) . . ?
O10 U1 O12 138.4(2) . . ?
O10 U1 O16 70.3(2) . . ?
O16 U1 U3 168.0(2) . . ?
O13 U2 U3 120.44(17) . . ?
O13 U2 O14 78.2(2) . . ?
O13 U2 O15 130.0(2) . . ?
O13 U2 C37 103.9(3) . . ?
O14 U2 U3 161.37(14) . . ?
O14 U2 C37 25.9(2) . . ?
O7 U2 U3 35.14(15) . . ?
O7 U2 O13 85.4(2) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 O9 72.8(2) . . ?
O7 U2 C37 169.4(2) . . ?
O15 U2 U3 109.27(16) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.4(2) . . ?
O9 U2 U3 37.69(17) . . ?
O9 U2 O13 158.1(2) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O15 72.0(2) . . ?
O9 U2 C37 98.0(3) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O13 90.0(3) . . ?
O3 U2 O14 87.7(3) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O15 94.2(3) . . ?
O3 U2 O9 89.2(3) . . ?
O3 U2 C37 90.6(3) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O7 89.0(3) . . ?
O4 U2 O15 84.7(3) . . ?
O4 U2 O9 94.5(3) . . ?
O4 U2 O3 175.5(3) . . ?
O4 U2 C37 86.5(3) . . ?
C37 U2 U3 135.58(19) . . ?
U2 U3 U1 69.356(10) . . ?
O8 U3 U1 37.19(15) . . ?
O8 U3 U2 105.50(14) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O17 145.3(2) . . ?
O7 U3 U1 34.94(15) . . ?
O7 U3 U2 34.70(15) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O18 144.9(2) . . ?
O7 U3 O17 143.9(2) . . ?
O9 U3 U1 106.04(16) . . ?
O9 U3 U2 37.00(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 72.2(2) . . ?
O18 U3 U1 110.03(16) . . ?
O18 U3 U2 177.1(2) . . ?
O18 U3 O17 71.0(2) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.7(3) . . ?
O5 U3 O8 89.8(3) . . ?
O5 U3 O7 94.3(3) . . ?
O5 U3 O9 91.2(3) . . ?
O5 U3 O18 90.2(3) . . ?
O5 U3 O17 88.1(4) . . ?
O6 U3 U1 85.5(2) . . ?
O6 U3 U2 91.7(2) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O9 89.9(3) . . ?
O6 U3 O18 85.5(3) . . ?
O6 U3 O5 174.1(4) . . ?
O6 U3 O17 86.7(4) . . ?
O17 U3 U1 172.0(3) . . ?
O17 U3 U2 109.22(18) . . ?
U3 O8 U1 106.3(2) . . ?
C19 O13 U2 134.3(5) . . ?
C37 O14 U2 92.9(5) . . ?
U2 O7 U1 138.6(3) . . ?
U2 O7 U3 110.2(2) . . ?
U3 O7 U1 110.1(2) . . ?
C19 O12 U1 142.0(6) . . ?
C37 O15 U2 94.0(6) . . ?
U2 O9 U3 105.3(3) . . ?
C1 O10 U1 130.0(6) . . ?
C55 O18 U3 126.9(6) . . ?
U1 O16 H16A 110.0 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 103.9 . . ?
O13 C19 C20 118.3(7) . . ?
O12 C19 O13 117.7(7) . . ?
O12 C19 C20 124.0(7) . . ?
C97 N26 C84 120.2(8) . . ?
C83 N26 C97 111.7(8) . . ?
C83 N26 C84 122.0(8) . . ?
C27 N3 C26 118.5(8) . . ?
C31 N3 C27 121.0(9) . . ?
C31 N3 C26 120.3(8) . . ?
C89 N38 C101 121.8(8) . . ?
C79 N38 C89 122.3(8) . . ?
C79 N38 C101 112.5(8) . . ?
C95 N28 C86 124.3(8) . . ?
C85 N28 C95 111.4(8) . . ?
C85 N28 C86 121.5(8) . . ?
C94 N35 C93 120.8(9) . . ?
C94 N35 C99 112.8(8) . . ?
C99 N35 C93 123.7(9) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.4 . . ?
H17A O17 H17B 104.4 . . ?
C86 N29 C101 122.8(8) . . ?
C87 N29 C86 123.0(8) . . ?
C87 N29 C101 113.2(8) . . ?
C89 N31 C95 124.6(8) . . ?
C90 N31 C95 111.5(7) . . ?
C90 N31 C89 123.0(8) . . ?
C92 N33 C97 111.9(8) . . ?
C92 N33 C91 122.7(8) . . ?
C91 N33 C97 121.8(7) . . ?
C22 C23 C26 119.8(9) . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 C26 120.2(9) . . ?
C90 N32 C96 112.9(8) . . ?
C90 N32 C91 119.3(8) . . ?
C91 N32 C96 123.7(8) . . ?
C81 N23 C80 121.9(9) . . ?
C81 N23 C100 111.5(8) . . ?
C100 N23 C80 124.0(9) . . ?
C79 N37 C80 121.1(9) . . ?
C79 N37 C102 113.0(8) . . ?
C102 N37 C80 124.9(8) . . ?
C81 N24 C99 112.5(8) . . ?
C81 N24 C82 122.8(8) . . ?
C99 N24 C82 123.8(9) . . ?
C13 N1 C8 121.9(9) . . ?
C13 N1 C9 120.5(9) . . ?
C9 N1 C8 117.6(9) . . ?
C6 C5 C8 119.8(9) . . ?
C4 C5 C6 119.6(8) . . ?
C4 C5 C8 120.5(9) . . ?
C96 N27 C84 123.2(8) . . ?
C85 N27 C96 113.2(7) . . ?
C85 N27 C84 122.1(8) . . ?
C93 N34 C98 123.2(9) 7_656 . ?
C92 N34 C98 112.2(8) . . ?
C92 N34 C93 123.2(9) . 7_656 ?
N28 C95 H95 111.1 . . ?
N28 C95 C96 103.9(7) . . ?
N31 C95 N28 114.0(8) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 105.1(7) . . ?
C96 C95 H95 111.1 . . ?
C45 N5 C44 118.1(10) . . ?
C49 N5 C45 120.6(10) . . ?
C49 N5 C44 121.0(10) . . ?
C94 N36 C100 112.6(8) . . ?
C94 N36 C88 121.3(9) . . ?
C88 N36 C100 123.8(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.5 . . ?
C87 N30 C88 120.6(9) . . ?
C87 N30 C102 111.7(8) . . ?
C88 N30 C102 124.5(9) . . ?
C83 N25 C98 112.3(8) . . ?
C83 N25 C82 122.2(8) . 7_656 ?
C82 N25 C98 120.6(8) 7_656 . ?
C52 N6 C53 117.9(10) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.8(8) . . ?
O14 C37 C38 121.6(8) . . ?
O15 C37 U2 59.6(5) . . ?
O15 C37 C38 117.5(8) . . ?
C38 C37 U2 174.4(7) . . ?
C21 C20 C19 121.8(8) . . ?
C21 C20 C25 119.7(8) . . ?
C25 C20 C19 118.4(8) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 N38 113.0(8) . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
O10 C1 C2 115.0(9) . . ?
O11 C1 O10 124.0(10) . . ?
O11 C1 C2 120.9(10) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 104.6(7) . . ?
N33 C97 N26 114.1(7) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.3(7) . . ?
C98 C97 H97 111.4 . . ?
C57 N9 C56 121.0(9) . . ?
C57 N9 C73 111.7(11) . . ?
C73 N9 C56 122.6(10) . . ?
C61 N14 C78 113.0(13) . . ?
C61 N14 C70 118.1(11) . . ?
C78 N14 C70 125.5(12) . . ?
O26 C79 N38 126.3(9) . . ?
O26 C79 N37 126.7(10) . . ?
N37 C79 N38 106.9(8) . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.5(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C51 C50 C47 120.8(9) . . ?
C54 C50 C51 118.2(10) . . ?
C54 C50 C47 120.9(10) . . ?
C55 N7 C71 111.7(11) . . ?
C55 N7 C62 122.7(10) . . ?
C62 N7 C71 125.6(11) . . ?
C50 C51 H51 121.8 . . ?
C52 C51 C50 116.4(11) . . ?
C52 C51 H51 121.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(9) . . ?
C24 C25 H25 119.9 . . ?
O27 C81 N23 126.2(10) . . ?
O27 C81 N24 125.0(10) . . ?
N23 C81 N24 108.8(9) . . ?
C59 N11 C58 122.7(11) . . ?
C59 N11 C75 113.4(12) . . ?
C58 N11 C75 123.1(11) . . ?
C61 N13 C60 120.9(11) . . ?
C61 N13 C77 113.2(12) . . ?
C60 N13 C77 123.4(13) . . ?
N3 C27 H27 120.0 . . ?
N3 C27 C28 120.0(9) . . ?
C28 C27 H27 120.0 . . ?
N32 C96 C95 102.7(7) . . ?
N32 C96 H96 112.2 . . ?
N27 C96 N32 114.0(8) . . ?
N27 C96 C95 102.9(7) . . ?
N27 C96 H96 112.2 . . ?
C95 C96 H96 112.2 . . ?
O31 C90 N31 124.8(9) . . ?
O31 C90 N32 127.5(10) . . ?
N32 C90 N31 107.6(8) . . ?
C43 C38 C37 120.2(8) . . ?
C43 C38 C39 120.4(9) . . ?
C39 C38 C37 119.4(9) . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.1(9) . . ?
C7 C6 H6 120.9 . . ?
C65 N18 C66 123.9(12) . . ?
C65 N18 C75 112.9(12) . . ?
C66 N18 C75 119.8(12) . . ?
N5 C45 H45 120.2 . . ?
N5 C45 C46 119.5(11) . . ?
C46 C45 H45 120.2 . . ?
C63 N16 C77 111.5(11) . . ?
C63 N16 C64 118.9(11) . . ?
C64 N16 C77 121.5(12) . . ?
C3 C2 C1 120.4(9) . . ?
C7 C2 C1 120.8(9) . . ?
C7 C2 C3 118.8(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(10) . . ?
C4 C3 H3 119.1 . . ?
N34 C98 N25 114.2(8) . . ?
N34 C98 C97 104.0(7) . . ?
N34 C98 H98 112.0 . . ?
N25 C98 C97 102.1(7) . . ?
N25 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(9) . . ?
C29 C28 H28 120.1 . . ?
N35 C94 N36 106.9(9) . . ?
O33 C94 N35 127.3(10) . . ?
O33 C94 N36 125.8(10) . . ?
O28 C83 N26 124.7(10) . . ?
O28 C83 N25 126.3(9) . . ?
N25 C83 N26 109.0(8) . . ?
C57 N10 C58 121.2(10) . . ?
C57 N10 C74 112.1(11) . . ?
C58 N10 C74 123.3(11) . . ?
N6 C52 C51 126.2(11) . . ?
N6 C52 H52 116.9 . . ?
C51 C52 H52 116.9 . . ?
C63 N15 C78 112.4(12) . . ?
C63 N15 C62 123.4(11) . 5_656 ?
C78 N15 C62 121.4(12) . 5_656 ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C65 N17 C64 120.3(11) . . ?
C65 N17 C76 111.4(12) . . ?
C76 N17 C64 122.5(12) . . ?
N23 C80 N37 114.7(8) . . ?
N23 C80 H80A 108.6 . . ?
N23 C80 H80B 108.6 . . ?
N37 C80 H80A 108.6 . . ?
N37 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?
C28 C29 C32 120.7(9) . . ?
C30 C29 C28 118.2(10) . . ?
C30 C29 C32 121.1(9) . . ?
N1 C8 C5 114.2(7) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C67 N19 C66 122.9(12) . . ?
C67 N19 C74 112.3(12) . . ?
C74 N19 C66 123.9(12) . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N34 C93 N35 114.2(8) 7_656 . ?
N34 C93 H93A 108.7 7_656 . ?
N34 C93 H93B 108.7 7_656 . ?
H93A C93 H93B 107.6 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(10) . . ?
C47 C46 H46 119.6 . . ?
N35 C99 H99 111.2 . . ?
N35 C99 C100 103.9(8) . . ?
N24 C99 N35 115.7(8) . . ?
N24 C99 H99 111.2 . . ?
N24 C99 C100 103.1(8) . . ?
C100 C99 H99 111.2 . . ?
C38 C43 H43 120.3 . . ?
C42 C43 C38 119.3(9) . . ?
C42 C43 H43 120.3 . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 124.7(12) . . ?
C72 N21 C68 124.9(14) . . ?
N38 C101 N29 115.1(9) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.6(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 104.0(8) . . ?
C102 C101 H101 111.5 . . ?
C46 C47 C50 120.4(9) . . ?
C48 C47 C50 121.9(11) . . ?
C48 C47 C46 117.7(11) . . ?
O18 C55 N7 127.1(13) . . ?
O18 C55 N8 124.1(12) . . ?
N7 C55 N8 108.8(10) . . ?
O20 C59 N11 127.9(13) . . ?
O20 C59 N12 122.0(13) . . ?
N11 C59 N12 110.1(12) . . ?
O29 C85 N28 125.3(9) . . ?
O29 C85 N27 126.5(9) . . ?
N27 C85 N28 108.2(8) . . ?
N5 C49 H49 118.8 . . ?
N5 C49 C48 122.4(10) . . ?
C48 C49 H49 118.8 . . ?
O32 C92 N33 124.8(10) . . ?
O32 C92 N34 126.8(10) . . ?
N34 C92 N33 108.4(8) . . ?
C69 N22 C71 110.7(12) . . ?
C69 N22 C70 119.3(11) . 5_656 ?
C70 N22 C71 124.2(12) 5_656 . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N33 C91 N32 113.7(8) . . ?
N33 C91 H91A 108.8 . . ?
N33 C91 H91B 108.8 . . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
N3 C31 H31 120.1 . . ?
N3 C31 C30 119.9(9) . . ?
C30 C31 H31 120.1 . . ?
C12 C11 C10 116.6(10) . . ?
C12 C11 C14 120.4(11) . . ?
C10 C11 C14 122.9(10) . . ?
N29 C87 N30 108.2(9) . . ?
O30 C87 N29 127.2(11) . . ?
O30 C87 N30 124.4(10) . . ?
C33 C32 C29 120.3(10) . . ?
C36 C32 C29 120.7(9) . . ?
C36 C32 C33 118.8(10) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.7(9) . . ?
C2 C7 H7 119.2 . . ?
C35 N4 C34 115.8(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.9(10) . . ?
C41 C42 H42 119.6 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 112.7(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C55 N8 C56 124.3(9) . . ?
C55 N8 C72 110.6(11) . . ?
C72 N8 C56 122.0(11) . . ?
N24 C82 H82A 108.7 . . ?
N24 C82 H82B 108.7 . . ?
N25 C82 N24 114.3(8) 7_656 . ?
N25 C82 H82A 108.7 7_656 . ?
N25 C82 H82B 108.7 7_656 . ?
H82A C82 H82B 107.6 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.9(11) . . ?
C54 C53 H53 119.1 . . ?
N23 C100 N36 114.4(9) . . ?
N23 C100 C99 104.2(8) . . ?
N23 C100 H100 111.4 . . ?
N36 C100 C99 103.5(8) . . ?
N36 C100 H100 111.4 . . ?
C99 C100 H100 111.4 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
C50 C54 H54 120.4 . . ?
C53 C54 C50 119.2(11) . . ?
C53 C54 H54 120.4 . . ?
C67 N20 C73 113.4(12) . . ?
C67 N20 C68 121.8(12) . . ?
C68 N20 C73 123.8(12) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
N30 C88 N36 113.1(9) . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
N5 C44 H44A 110.0 . . ?
N5 C44 H44B 110.0 . . ?
N5 C44 C41 108.4(9) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
N9 C56 N8 113.7(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C16 N2 C17 115.7(12) . . ?
N37 C102 N30 114.1(8) . . ?
N37 C102 C101 104.7(8) . . ?
N37 C102 H102 111.6 . . ?
N30 C102 C101 102.8(8) . . ?
N30 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
N3 C26 C23 113.6(8) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C59 N12 C60 125.1(11) . . ?
C59 N12 C76 109.9(11) . . ?
C60 N12 C76 122.5(11) . . ?
N1 C13 C12 120.4(10) . . ?
N1 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C42 C41 C44 119.5(10) . . ?
C40 C41 C42 118.9(9) . . ?
C40 C41 C44 121.5(10) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10 119.7 . . ?
C15 C14 C11 121.3(12) . . ?
C18 C14 C11 122.9(11) . . ?
C18 C14 C15 115.8(11) . . ?
O25 C63 N16 127.1(14) . . ?
O25 C63 N15 124.8(14) . . ?
N15 C63 N16 108.0(10) . . ?
N1 C9 C10 120.7(11) . . ?
N1 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O21 C61 N14 125.8(15) . . ?
O21 C61 N13 127.5(14) . . ?
N13 C61 N14 106.6(11) . . ?
O19 C57 N9 123.8(12) . . ?
O19 C57 N10 128.3(12) . . ?
N10 C57 N9 107.9(10) . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.4(11) . . ?
C34 C33 H33 121.3 . . ?
O24 C65 N18 125.9(15) . . ?
O24 C65 N17 125.5(14) . . ?
N18 C65 N17 108.4(11) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(11) . . ?
C49 C48 H48 120.5 . . ?
O22 C69 N21 123.9(14) . . ?
O22 C69 N22 127.1(15) . . ?
N22 C69 N21 108.9(12) . . ?
C32 C36 H36 121.7 . . ?
C32 C36 C35 116.5(12) . . ?
C35 C36 H36 121.7 . . ?
N7 C71 N22 114.1(10) . . ?
N7 C71 H71 111.2 . . ?
N7 C71 C72 104.3(10) . . ?
N22 C71 H71 111.2 . . ?
N22 C71 C72 104.2(11) . . ?
C72 C71 H71 111.2 . . ?
N13 C60 N12 113.7(10) . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N13 C77 N16 113.6(10) . . ?
N13 C77 H77 111.9 . . ?
N13 C77 C78 103.8(12) . . ?
N16 C77 H77 111.9 . . ?
N16 C77 C78 103.1(10) . . ?
C78 C77 H77 111.9 . . ?
N14 C78 N15 114.7(11) . . ?
N14 C78 C77 102.7(11) . . ?
N14 C78 H78 111.7 . . ?
N15 C78 C77 103.6(11) . . ?
N15 C78 H78 111.7 . . ?
C77 C78 H78 111.7 . . ?
N9 C73 N20 115.1(11) . . ?
N9 C73 H73 111.2 . . ?
N9 C73 C74 104.7(10) . . ?
N20 C73 H73 111.2 . . ?
N20 C73 C74 103.0(10) . . ?
C74 C73 H73 111.2 . . ?
N21 C72 N8 115.1(10) . . ?
N21 C72 C71 104.4(12) . . ?
N21 C72 H72 111.1 . . ?
N8 C72 C71 103.4(11) . . ?
N8 C72 H72 111.1 . . ?
C71 C72 H72 111.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(10) . . ?
C40 C39 H39 120.3 . . ?
O23 C67 N19 125.6(15) . . ?
O23 C67 N20 126.7(14) . . ?
N20 C67 N19 107.6(12) . . ?
N7 C62 N15 115.7(10) . 5_656 ?
N7 C62 H62A 108.4 . . ?
N7 C62 H62B 108.4 . . ?
N15 C62 H62A 108.4 5_656 . ?
N15 C62 H62B 108.4 5_656 . ?
H62A C62 H62B 107.4 . . ?
N11 C58 H58A 108.8 . . ?
N11 C58 H58B 108.8 . . ?
N10 C58 N11 113.7(10) . . ?
N10 C58 H58A 108.8 . . ?
N10 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
N18 C66 N19 113.6(10) . . ?
N18 C66 H66A 108.8 . . ?
N18 C66 H66B 108.8 . . ?
N19 C66 H66A 108.8 . . ?
N19 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
N14 C70 H70A 108.9 . . ?
N14 C70 H70B 108.9 . . ?
N22 C70 N14 113.4(10) 5_656 . ?
N22 C70 H70A 108.9 5_656 . ?
N22 C70 H70B 108.9 5_656 . ?
H70A C70 H70B 107.7 . . ?
C41 C40 C39 121.0(10) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
N4 C34 C33 125.4(12) . . ?
N4 C34 H34 117.3 . . ?
C33 C34 H34 117.3 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(14) . . ?
C16 C15 H15 121.0 . . ?
N2 C17 H17 118.5 . . ?
N2 C17 C18 123.1(17) . . ?
C18 C17 H17 118.5 . . ?
C14 C18 C17 120.7(15) . . ?
C14 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N4 C35 C36 126.0(14) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N11 C75 N18 115.1(11) . . ?
N11 C75 H75 112.2 . . ?
N11 C75 C76 101.6(11) . . ?
N18 C75 H75 112.2 . . ?
N18 C75 C76 102.8(11) . . ?
C76 C75 H75 112.2 . . ?
N10 C74 N19 113.3(10) . . ?
N10 C74 C73 103.0(10) . . ?
N10 C74 H74 112.2 . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 112.2 . . ?
C73 C74 H74 112.2 . . ?
N16 C64 N17 112.9(10) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N2 C16 C15 126.6(14) . . ?
N2 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
N17 C76 N12 114.2(12) . . ?
N17 C76 C75 103.6(11) . . ?
N17 C76 H76 111.2 . . ?
N12 C76 C75 104.8(10) . . ?
N12 C76 H76 111.2 . . ?
C75 C76 H76 111.2 . . ?
N21 C68 H68A 108.4 . . ?
N21 C68 H68B 108.4 . . ?
N20 C68 N21 115.6(11) . . ?
N20 C68 H68A 108.4 . . ?
N20 C68 H68B 108.4 . . ?
H68A C68 H68B 107.5 . . ?
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 U3 3.7215(5) . ?
U1 O8 2.344(6) . ?
U1 O7 2.270(6) . ?
U1 O12 2.453(6) . ?
U1 O1 1.775(7) . ?
U1 O2 1.775(6) . ?
U1 O10 2.408(6) . ?
U1 O16 2.458(7) . ?
U2 U3 3.7009(5) . ?
U2 O13 2.338(6) . ?
U2 O14 2.522(6) . ?
U2 O7 2.244(6) . ?
U2 O15 2.484(7) . ?
U2 O9 2.309(7) . ?
U2 O3 1.774(7) . ?
U2 O4 1.763(7) . ?
U2 C37 2.873(9) . ?
U3 O8 2.305(6) . ?
U3 O7 2.269(6) . ?
U3 O9 2.346(7) . ?
U3 O18 2.496(7) . ?
U3 O5 1.781(9) . ?
U3 O6 1.777(8) . ?
U3 O17 2.526(9) . ?
O13 C19 1.299(9) . ?
O14 C37 1.256(11) . ?
O12 C19 1.259(9) . ?
O15 C37 1.280(11) . ?
O10 C1 1.290(12) . ?
O18 C55 1.206(13) . ?
O16 H16A 0.8612 . ?
O16 H16B 0.8608 . ?
O29 C85 1.236(11) . ?
C19 C20 1.414(10) . ?
O11 C1 1.212(12) . ?
N26 C97 1.441(12) . ?
N26 C83 1.367(12) . ?
N26 C84 1.465(11) . ?
N3 C27 1.352(12) . ?
N3 C31 1.345(13) . ?
N3 C26 1.486(12) . ?
N38 C89 1.439(12) . ?
N38 C79 1.383(12) . ?
N38 C101 1.441(13) . ?
O26 C79 1.217(11) . ?
O31 C90 1.189(11) . ?
N28 C95 1.451(11) . ?
N28 C86 1.471(11) . ?
N28 C85 1.368(11) . ?
O27 C81 1.224(12) . ?
N35 C94 1.389(13) . ?
N35 C93 1.444(12) . ?
N35 C99 1.444(13) . ?
O19 C57 1.213(13) . ?
O17 H17A 0.8527 . ?
O17 H17B 0.8527 . ?
O23 C67 1.231(15) . ?
O32 C92 1.239(12) . ?
N29 C86 1.441(12) . ?
N29 C101 1.449(12) . ?
N29 C87 1.339(13) . ?
N31 C95 1.447(11) . ?
N31 C89 1.439(11) . ?
N31 C90 1.397(12) . ?
O28 C83 1.234(11) . ?
N33 C97 1.442(11) . ?
N33 C92 1.371(12) . ?
N33 C91 1.445(12) . ?
C23 C22 1.383(13) . ?
C23 C24 1.382(14) . ?
C23 C26 1.520(13) . ?
N32 C96 1.463(12) . ?
N32 C90 1.379(12) . ?
N32 C91 1.444(12) . ?
N23 C81 1.367(13) . ?
N23 C80 1.436(13) . ?
N23 C100 1.428(13) . ?
N37 C79 1.366(12) . ?
N37 C80 1.443(12) . ?
N37 C102 1.414(13) . ?
N24 C81 1.369(13) . ?
N24 C99 1.422(13) . ?
N24 C82 1.440(12) . ?
N1 C8 1.506(12) . ?
N1 C13 1.321(13) . ?
N1 C9 1.348(13) . ?
C5 C6 1.409(14) . ?
C5 C4 1.405(15) . ?
C5 C8 1.518(12) . ?
N27 C96 1.437(12) . ?
N27 C85 1.360(12) . ?
N27 C84 1.444(11) . ?
O33 C94 1.202(13) . ?
N34 C98 1.433(12) . ?
N34 C93 1.421(13) 7_656 ?
N34 C92 1.362(13) . ?
O30 C87 1.220(12) . ?
O20 C59 1.225(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.541(13) . ?
N5 C45 1.349(13) . ?
N5 C49 1.327(15) . ?
N5 C44 1.496(14) . ?
N36 C94 1.397(13) . ?
N36 C100 1.448(13) . ?
N36 C88 1.442(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(12) . ?
N30 C87 1.390(14) . ?
N30 C88 1.434(13) . ?
N30 C102 1.464(13) . ?
N25 C98 1.473(12) . ?
N25 C83 1.348(13) . ?
N25 C82 1.437(12) 7_656 ?
N6 C52 1.288(15) . ?
N6 C53 1.362(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.391(12) . ?
C37 C38 1.519(13) . ?
C20 C25 1.398(12) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C1 C2 1.502(13) . ?
O24 C65 1.204(15) . ?
C97 H97 0.9800 . ?
C97 C98 1.537(12) . ?
N9 C56 1.421(15) . ?
N9 C57 1.390(15) . ?
N9 C73 1.425(14) . ?
N14 C61 1.385(17) . ?
N14 C78 1.422(15) . ?
N14 C70 1.44(2) . ?
O21 C61 1.226(14) . ?
O25 C63 1.210(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
O22 C69 1.231(15) . ?
C50 C51 1.428(14) . ?
C50 C47 1.480(15) . ?
C50 C54 1.390(14) . ?
N7 C55 1.351(15) . ?
N7 C71 1.448(14) . ?
N7 C62 1.415(19) . ?
C51 H51 0.9300 . ?
C51 C52 1.362(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.397(13) . ?
N11 C59 1.335(16) . ?
N11 C58 1.448(17) . ?
N11 C75 1.468(16) . ?
N13 C61 1.360(18) . ?
N13 C60 1.415(18) . ?
N13 C77 1.421(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(15) . ?
C96 H96 0.9800 . ?
C38 C43 1.376(13) . ?
C38 C39 1.367(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.420(13) . ?
N18 C65 1.347(17) . ?
N18 C66 1.423(18) . ?
N18 C75 1.462(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(15) . ?
N16 C63 1.367(17) . ?
N16 C77 1.451(15) . ?
N16 C64 1.444(18) . ?
C2 C3 1.386(14) . ?
C2 C7 1.375(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(14) . ?
C98 H98 0.9800 . ?
C28 H28 0.9300 . ?
C28 C29 1.386(14) . ?
N10 C57 1.368(16) . ?
N10 C58 1.422(16) . ?
N10 C74 1.456(15) . ?
C52 H52 0.9300 . ?
N15 C63 1.372(17) . ?
N15 C78 1.433(15) . ?
N15 C62 1.453(18) 5_656 ?
C4 H4 0.9300 . ?
N17 C65 1.390(18) . ?
N17 C64 1.479(18) . ?
N17 C76 1.453(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C29 C32 1.505(14) . ?
C29 C30 1.377(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N19 C67 1.375(17) . ?
N19 C66 1.469(18) . ?
N19 C74 1.457(16) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.396(16) . ?
C99 H99 0.9800 . ?
C99 C100 1.552(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.371(13) . ?
N21 C69 1.381(18) . ?
N21 C72 1.440(16) . ?
N21 C68 1.451(19) . ?
C101 H101 0.9800 . ?
C101 C102 1.535(13) . ?
C47 C48 1.391(15) . ?
C55 N8 1.370(16) . ?
C59 N12 1.380(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.364(16) . ?
N22 C69 1.361(17) . ?
N22 C71 1.454(15) . ?
N22 C70 1.431(18) 5_656 ?
C24 H24 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.364(14) . ?
C11 C12 1.383(15) . ?
C11 C10 1.387(16) . ?
C11 C14 1.469(15) . ?
C32 C33 1.400(14) . ?
C32 C36 1.376(16) . ?
C7 H7 0.9300 . ?
N4 C34 1.306(18) . ?
N4 C35 1.306(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(14) . ?
C42 H42 0.9300 . ?
C42 C41 1.381(15) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
N8 C56 1.479(17) . ?
N8 C72 1.466(14) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C54 1.371(16) . ?
C100 H100 0.9800 . ?
C30 H30 0.9300 . ?
C54 H54 0.9300 . ?
N20 C73 1.454(15) . ?
N20 C67 1.354(18) . ?
N20 C68 1.409(18) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.522(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N2 C17 1.33(2) . ?
N2 C16 1.29(2) . ?
C102 H102 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N12 C60 1.453(16) . ?
N12 C76 1.468(16) . ?
C13 H13 0.9300 . ?
C41 C40 1.360(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.362(16) . ?
C14 C15 1.413(17) . ?
C14 C18 1.363(19) . ?
C9 H9 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.399(16) . ?
C48 H48 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.418(17) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C77 H77 0.9800 . ?
C77 C78 1.54(2) . ?
C78 H78 0.9800 . ?
C73 H73 0.9800 . ?
C73 C74 1.54(2) . ?
C72 H72 0.9800 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(15) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C40 H40 0.9300 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(18) . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C74 H74 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C16 H16 0.9300 . ?
C76 H76 0.9800 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
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 -34.3(13) . . . . ?
U1 O12 C19 C20 148.7(7) . . . . ?
U1 O10 C1 O11 4.8(16) . . . . ?
U1 O10 C1 C2 -178.0(6) . . . . ?
U2 O13 C19 O12 -31.5(11) . . . . ?
U2 O13 C19 C20 145.7(7) . . . . ?
U2 O14 C37 O15 -1.8(9) . . . . ?
U2 O14 C37 C38 174.4(8) . . . . ?
U2 O15 C37 O14 1.9(10) . . . . ?
U2 O15 C37 C38 -174.5(7) . . . . ?
U3 O18 C55 N7 -88.7(14) . . . . ?
U3 O18 C55 N8 89.0(12) . . . . ?
O13 C19 C20 C21 -22.1(12) . . . . ?
O13 C19 C20 C25 154.3(8) . . . . ?
O14 C37 C38 C43 0.6(15) . . . . ?
O14 C37 C38 C39 -179.0(10) . . . . ?
O12 C19 C20 C21 154.9(9) . . . . ?
O12 C19 C20 C25 -28.7(13) . . . . ?
O15 C37 C38 C43 177.0(9) . . . . ?
O15 C37 C38 C39 -2.7(14) . . . . ?
O10 C1 C2 C3 -174.5(9) . . . . ?
O10 C1 C2 C7 3.4(14) . . . . ?
O18 C55 N8 C56 -11.0(17) . . . . ?
O18 C55 N8 C72 -171.7(10) . . . . ?
C19 C20 C25 C24 -173.6(9) . . . . ?
O11 C1 C2 C3 2.9(16) . . . . ?
O11 C1 C2 C7 -179.2(11) . . . . ?
N26 C97 C98 N34 -121.1(8) . . . . ?
N26 C97 C98 N25 -2.1(9) . . . . ?
N3 C27 C28 C29 1.5(17) . . . . ?
N3 C31 C30 C29 1.6(17) . . . . ?
N38 C101 C102 N37 2.1(10) . . . . ?
N38 C101 C102 N30 -117.3(8) . . . . ?
N28 C95 C96 N32 -116.7(7) . . . . ?
N28 C95 C96 N27 2.0(9) . . . . ?
N35 C99 C100 N23 -120.5(9) . . . . ?
N35 C99 C100 N36 -0.6(10) . . . . ?
N29 C101 C102 N37 122.4(8) . . . . ?
N29 C101 C102 N30 2.9(10) . . . . ?
N31 C95 C96 N32 3.4(9) . . . . ?
N31 C95 C96 N27 122.1(8) . . . . ?
N33 C97 C98 N34 -1.4(9) . . . . ?
N33 C97 C98 N25 117.6(8) . . . . ?
C23 C22 C21 C20 -1.4(14) . . . . ?
N24 C99 C100 N23 0.6(10) . . . . ?
N24 C99 C100 N36 120.5(8) . . . . ?
C5 C6 C7 C2 -1.1(15) . . . . ?
O20 C59 N12 C60 -14(2) . . . . ?
O20 C59 N12 C76 -176.3(11) . . . . ?
C95 N28 C86 N29 -84.7(11) . . . . ?
C95 N28 C85 O29 -173.1(9) . . . . ?
C95 N28 C85 N27 5.9(10) . . . . ?
C95 N31 C89 N38 85.4(11) . . . . ?
C95 N31 C90 O31 176.6(9) . . . . ?
C95 N31 C90 N32 -1.2(11) . . . . ?
N5 C45 C46 C47 -1.4(17) . . . . ?
N5 C49 C48 C47 -2.1(17) . . . . ?
N5 C44 C41 C42 102.4(12) . . . . ?
N5 C44 C41 C40 -73.7(15) . . . . ?
C22 C23 C24 C25 -0.7(14) . . . . ?
C22 C23 C26 N3 -78.0(12) . . . . ?
C22 C21 C20 C19 175.1(8) . . . . ?
C22 C21 C20 C25 -1.2(14) . . . . ?
N6 C53 C54 C50 0.1(19) . . . . ?
C21 C20 C25 C24 2.9(14) . . . . ?
C37 C38 C43 C42 179.0(10) . . . . ?
C37 C38 C39 C40 179.1(11) . . . . ?
C20 C25 C24 C23 -2.0(15) . . . . ?
C89 N38 C79 O26 -13.6(15) . . . . ?
C89 N38 C79 N37 163.7(8) . . . . ?
C89 N38 C101 N29 84.1(10) . . . . ?
C89 N38 C101 C102 -163.6(8) . . . . ?
C89 N31 C95 N28 -79.3(11) . . . . ?
C89 N31 C95 C96 167.5(8) . . . . ?
C89 N31 C90 O31 7.3(15) . . . . ?
C89 N31 C90 N32 -170.5(8) . . . . ?
C1 C2 C3 C4 179.2(10) . . . . ?
C1 C2 C7 C6 -178.0(9) . . . . ?
C97 N26 C83 O28 -174.7(9) . . . . ?
C97 N26 C83 N25 5.7(10) . . . . ?
C97 N26 C84 N27 -86.5(10) . . . . ?
C97 N33 C92 O32 175.5(10) . . . . ?
C97 N33 C92 N34 -4.6(12) . . . . ?
C97 N33 C91 N32 77.0(11) . . . . ?
N9 C73 C74 N10 -0.1(12) . . . . ?
N9 C73 C74 N19 118.1(10) . . . . ?
C79 N38 C89 N31 115.3(10) . . . . ?
C79 N38 C101 N29 -116.2(9) . . . . ?
C79 N38 C101 C102 -3.9(10) . . . . ?
C79 N37 C80 N23 -112.0(11) . . . . ?
C79 N37 C102 N30 111.8(9) . . . . ?
C79 N37 C102 C101 0.3(11) . . . . ?
C86 N28 C95 N31 79.8(11) . . . . ?
C86 N28 C95 C96 -166.4(8) . . . . ?
C86 N28 C85 O29 -11.0(15) . . . . ?
C86 N28 C85 N27 168.0(8) . . . . ?
C86 N29 C101 N38 -81.4(11) . . . . ?
C86 N29 C101 C102 167.1(8) . . . . ?
C86 N29 C87 O30 5.8(15) . . . . ?
C86 N29 C87 N30 -169.0(8) . . . . ?
C50 C51 C52 N6 -5.5(18) . . . . ?
C50 C47 C48 C49 -177.1(10) . . . . ?
N7 C55 N8 C56 167.1(10) . . . . ?
N7 C55 N8 C72 6.3(12) . . . . ?
N7 C71 C72 N21 130.9(10) . . . . ?
N7 C71 C72 N8 10.1(12) . . . . ?
C51 C50 C47 C46 -42.5(15) . . . . ?
C51 C50 C47 C48 137.1(11) . . . . ?
C51 C50 C54 C53 -0.3(17) . . . . ?
C81 N23 C80 N37 116.6(11) . . . . ?
C81 N23 C100 N36 -113.9(10) . . . . ?
C81 N23 C100 C99 -1.7(11) . . . . ?
C81 N24 C99 N35 113.4(10) . . . . ?
C81 N24 C99 C100 0.7(11) . . . . ?
C81 N24 C82 N25 -111.8(11) . . . 7_656 ?
N11 C59 N12 C60 165.0(12) . . . . ?
N11 C59 N12 C76 2.8(14) . . . . ?
N11 C75 C76 N17 117.9(10) . . . . ?
N11 C75 C76 N12 -2.1(12) . . . . ?
N13 C77 C78 N14 7.1(12) . . . . ?
N13 C77 C78 N15 126.8(10) . . . . ?
C27 N3 C31 C30 2.4(16) . . . . ?
C27 N3 C26 C23 132.0(10) . . . . ?
C27 C28 C29 C32 -174.7(10) . . . . ?
C27 C28 C29 C30 2.4(17) . . . . ?
C96 N32 C90 O31 -174.0(10) . . . . ?
C96 N32 C90 N31 3.7(11) . . . . ?
C96 N32 C91 N33 -84.2(11) . . . . ?
C96 N27 C85 O29 174.4(9) . . . . ?
C96 N27 C85 N28 -4.6(11) . . . . ?
C96 N27 C84 N26 79.1(11) . . . . ?
C90 N31 C95 N28 111.7(9) . . . . ?
C90 N31 C95 C96 -1.5(10) . . . . ?
C90 N31 C89 N38 -106.8(10) . . . . ?
C90 N32 C96 N27 -114.9(9) . . . . ?
C90 N32 C96 C95 -4.4(10) . . . . ?
C90 N32 C91 N33 120.2(9) . . . . ?
C38 C43 C42 C41 2.1(18) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C6 C5 C4 C3 0.1(15) . . . . ?
C6 C5 C8 N1 80.8(12) . . . . ?
N18 C75 C76 N17 -1.5(13) . . . . ?
N18 C75 C76 N12 -121.5(10) . . . . ?
C45 N5 C49 C48 -0.2(16) . . . . ?
C45 N5 C44 C41 91.2(12) . . . . ?
C45 C46 C47 C50 178.8(10) . . . . ?
C45 C46 C47 C48 -0.9(17) . . . . ?
N16 C77 C78 N14 -111.5(10) . . . . ?
N16 C77 C78 N15 8.2(12) . . . . ?
C2 C3 C4 C5 -1.3(16) . . . . ?
C3 C2 C7 C6 -0.1(15) . . . . ?
C98 N34 C92 O32 -176.5(11) . . . . ?
C98 N34 C92 N33 3.6(12) . . . . ?
C98 N25 C83 N26 -7.3(11) . . . . ?
C98 N25 C83 O28 173.1(9) . . . . ?
C28 C29 C32 C33 24.4(16) . . . . ?
C28 C29 C32 C36 -159.5(12) . . . . ?
C28 C29 C30 C31 -4.0(17) . . . . ?
C94 N35 C93 N34 115.2(11) . . . 7_656 ?
C94 N35 C99 N24 -114.9(10) . . . . ?
C94 N35 C99 C100 -2.7(12) . . . . ?
C94 N36 C100 N23 116.3(10) . . . . ?
C94 N36 C100 C99 3.6(11) . . . . ?
C94 N36 C88 N30 -118.2(11) . . . . ?
C83 N26 C97 N33 -114.2(8) . . . . ?
C83 N26 C97 C98 -2.0(10) . . . . ?
C83 N26 C84 N27 123.3(9) . . . . ?
C83 N25 C98 N34 117.2(9) . . . . ?
C83 N25 C98 C97 5.7(10) . . . . ?
C52 N6 C53 C54 -2.4(18) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C4 C5 C8 N1 -103.0(12) . . . . ?
C80 N23 C81 O27 -13.4(17) . . . . ?
C80 N23 C81 N24 164.3(9) . . . . ?
C80 N23 C100 N36 84.3(12) . . . . ?
C80 N23 C100 C99 -163.4(9) . . . . ?
C80 N37 C79 N38 -172.3(8) . . . . ?
C80 N37 C79 O26 5.0(16) . . . . ?
C80 N37 C102 N30 -79.0(12) . . . . ?
C80 N37 C102 C101 169.4(9) . . . . ?
C29 C32 C33 C34 176.3(11) . . . . ?
C29 C32 C36 C35 -174.7(12) . . . . ?
C8 N1 C13 C12 -174.4(9) . . . . ?
C8 N1 C9 C10 175.6(12) . . . . ?
C8 C5 C6 C7 177.2(9) . . . . ?
C8 C5 C4 C3 -176.0(9) . . . . ?
C93 N35 C94 O33 -14.6(18) . . . . ?
C93 N35 C94 N36 166.8(9) . . . . ?
C93 N35 C99 N24 83.8(12) . . . . ?
C93 N35 C99 C100 -163.9(9) . . . . ?
C93 N34 C98 N25 81.5(12) 7_656 . . . ?
C93 N34 C98 C97 -168.1(9) 7_656 . . . ?
C93 N34 C92 O32 -9.6(18) 7_656 . . . ?
C93 N34 C92 N33 170.4(9) 7_656 . . . ?
C46 C47 C48 C49 2.5(16) . . . . ?
C99 N35 C94 O33 -176.5(12) . . . . ?
C99 N35 C94 N36 4.9(12) . . . . ?
C99 N35 C93 N34 -84.9(13) . . . 7_656 ?
C99 N24 C81 O27 176.0(10) . . . . ?
C99 N24 C81 N23 -1.7(12) . . . . ?
C99 N24 C82 N25 80.3(13) . . . 7_656 ?
C43 C38 C39 C40 -0.5(18) . . . . ?
C43 C42 C41 C44 -177.1(11) . . . . ?
C43 C42 C41 C40 -0.9(18) . . . . ?
C101 N38 C89 N31 -87.1(11) . . . . ?
C101 N38 C79 O26 -173.1(9) . . . . ?
C101 N38 C79 N37 4.2(11) . . . . ?
C101 N29 C86 N28 82.7(11) . . . . ?
C101 N29 C87 O30 174.8(10) . . . . ?
C101 N29 C87 N30 0.0(11) . . . . ?
C47 C50 C51 C52 179.0(10) . . . . ?
C47 C50 C54 C53 -176.6(11) . . . . ?
C55 N7 C71 N22 105.9(13) . . . . ?
C55 N7 C71 C72 -7.2(13) . . . . ?
C55 N7 C62 N15 -108.5(13) . . . 5_656 ?
C55 N8 C56 N9 121.3(11) . . . . ?
C55 N8 C72 N21 -123.6(14) . . . . ?
C55 N8 C72 C71 -10.4(12) . . . . ?
C59 N11 C58 N10 -110.9(13) . . . . ?
C59 N11 C75 N18 114.2(13) . . . . ?
C59 N11 C75 C76 4.0(13) . . . . ?
C59 N12 C60 N13 121.3(14) . . . . ?
C59 N12 C76 N17 -112.9(12) . . . . ?
C59 N12 C76 C75 -0.2(13) . . . . ?
C85 N28 C95 N31 -118.7(9) . . . . ?
C85 N28 C95 C96 -4.8(10) . . . . ?
C85 N28 C86 N29 115.6(10) . . . . ?
C85 N27 C96 N32 111.8(9) . . . . ?
C85 N27 C96 C95 1.5(10) . . . . ?
C85 N27 C84 N26 -115.2(9) . . . . ?
C49 N5 C45 C46 1.9(16) . . . . ?
C49 N5 C44 C41 -83.3(12) . . . . ?
C92 N33 C97 N26 116.6(9) . . . . ?
C92 N33 C97 C98 3.7(10) . . . . ?
C92 N33 C91 N32 -126.2(10) . . . . ?
C92 N34 C98 N25 -111.7(10) . . . . ?
C92 N34 C98 C97 -1.2(11) . . . . ?
N22 C71 C72 N21 10.9(12) . . . . ?
N22 C71 C72 N8 -109.9(10) . . . . ?
C24 C23 C22 C21 2.4(14) . . . . ?
C24 C23 C26 N3 104.9(11) . . . . ?
C91 N33 C97 N26 -84.4(10) . . . . ?
C91 N33 C97 C98 162.7(8) . . . . ?
C91 N33 C92 O32 16.6(16) . . . . ?
C91 N33 C92 N34 -163.5(9) . . . . ?
C91 N32 C96 N27 88.1(10) . . . . ?
C91 N32 C96 C95 -161.4(8) . . . . ?
C91 N32 C90 O31 -15.9(15) . . . . ?
C91 N32 C90 N31 161.8(8) . . . . ?
C31 N3 C27 C28 -4.0(15) . . . . ?
C31 N3 C26 C23 -53.1(13) . . . . ?
C11 C12 C13 N1 -0.8(17) . . . . ?
C11 C10 C9 N1 -1(2) . . . . ?
C11 C14 C15 C16 174.8(11) . . . . ?
C11 C14 C18 C17 -174.1(13) . . . . ?
C87 N29 C86 N28 -109.3(10) . . . . ?
C87 N29 C101 N38 109.5(9) . . . . ?
C87 N29 C101 C102 -2.0(11) . . . . ?
C87 N30 C88 N36 117.1(11) . . . . ?
C87 N30 C102 N37 -115.9(9) . . . . ?
C87 N30 C102 C101 -3.2(11) . . . . ?
C32 C29 C30 C31 173.1(10) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C32 C36 C35 N4 -3(2) . . . . ?
C7 C2 C3 C4 1.3(16) . . . . ?
C12 C11 C10 C9 4.6(19) . . . . ?
C12 C11 C14 C15 -159.4(11) . . . . ?
C12 C11 C14 C18 18.5(17) . . . . ?
C42 C41 C40 C39 -1.1(19) . . . . ?
C84 N26 C97 N33 92.8(9) . . . . ?
C84 N26 C97 C98 -155.0(8) . . . . ?
C84 N26 C83 O28 -22.2(14) . . . . ?
C84 N26 C83 N25 158.2(8) . . . . ?
C84 N27 C96 N32 -81.3(11) . . . . ?
C84 N27 C96 C95 168.3(8) . . . . ?
C84 N27 C85 O29 7.4(15) . . . . ?
C84 N27 C85 N28 -171.6(8) . . . . ?
C82 N24 C81 O27 6.9(16) . . . . ?
C82 N24 C81 N23 -170.9(9) . . . . ?
C82 N24 C99 N35 -77.6(12) . . . . ?
C82 N24 C99 C100 169.7(9) . . . . ?
C82 N25 C98 N34 -87.0(11) 7_656 . . . ?
C82 N25 C98 C97 161.5(8) 7_656 . . . ?
C82 N25 C83 N26 -162.6(8) 7_656 . . . ?
C82 N25 C83 O28 17.8(15) 7_656 . . . ?
C53 N6 C52 C51 5.4(18) . . . . ?
C100 N23 C81 O27 -175.6(11) . . . . ?
C100 N23 C81 N24 2.1(12) . . . . ?
C100 N23 C80 N37 -83.4(13) . . . . ?
C100 N36 C94 N35 -5.3(12) . . . . ?
C100 N36 C94 O33 176.1(11) . . . . ?
C100 N36 C88 N30 80.4(14) . . . . ?
C30 C29 C32 C33 -152.6(11) . . . . ?
C30 C29 C32 C36 23.4(16) . . . . ?
C54 C50 C51 C52 2.7(16) . . . . ?
C54 C50 C47 C46 133.7(12) . . . . ?
C54 C50 C47 C48 -46.6(16) . . . . ?
N20 C73 C74 N10 -120.7(10) . . . . ?
N20 C73 C74 N19 -2.6(12) . . . . ?
C88 N36 C94 N35 -168.6(9) . . . . ?
C88 N36 C94 O33 12.8(18) . . . . ?
C88 N36 C100 N23 -80.9(12) . . . . ?
C88 N36 C100 C99 166.4(9) . . . . ?
C88 N30 C87 N29 162.9(9) . . . . ?
C88 N30 C87 O30 -12.1(15) . . . . ?
C88 N30 C102 N37 84.2(12) . . . . ?
C88 N30 C102 C101 -163.1(9) . . . . ?
C44 N5 C45 C46 -172.6(10) . . . . ?
C44 N5 C49 C48 174.1(10) . . . . ?
C44 C41 C40 C39 175.0(12) . . . . ?
C56 N9 C57 O19 14.2(19) . . . . ?
C56 N9 C57 N10 -164.4(11) . . . . ?
C56 N9 C73 N20 -87.0(15) . . . . ?
C56 N9 C73 C74 160.8(11) . . . . ?
C56 N8 C72 N21 75.1(16) . . . . ?
C56 N8 C72 C71 -171.7(10) . . . . ?
N2 C17 C18 C14 -5(2) . . . . ?
C102 N37 C79 N38 -2.7(11) . . . . ?
C102 N37 C79 O26 174.7(10) . . . . ?
C102 N37 C80 N23 79.6(13) . . . . ?
C102 N30 C87 N29 2.1(11) . . . . ?
C102 N30 C87 O30 -172.9(9) . . . . ?
C102 N30 C88 N36 -84.6(13) . . . . ?
C26 N3 C27 C28 170.9(10) . . . . ?
C26 N3 C31 C30 -172.4(10) . . . . ?
C26 C23 C22 C21 -174.8(9) . . . . ?
C26 C23 C24 C25 176.5(9) . . . . ?
C13 N1 C8 C5 -52.8(14) . . . . ?
C13 N1 C9 C10 -3.2(19) . . . . ?
C10 C11 C12 C13 -3.6(16) . . . . ?
C10 C11 C14 C15 18.2(17) . . . . ?
C10 C11 C14 C18 -163.9(13) . . . . ?
C14 C11 C12 C13 174.2(10) . . . . ?
C14 C11 C10 C9 -173.0(12) . . . . ?
C14 C15 C16 N2 3(2) . . . . ?
C63 N16 C77 N13 -124.0(13) . . . . ?
C63 N16 C77 C78 -12.4(13) . . . . ?
C63 N16 C64 N17 133.2(12) . . . . ?
C63 N15 C78 N14 109.3(14) . . . . ?
C63 N15 C78 C77 -1.8(13) . . . . ?
C9 N1 C8 C5 128.4(11) . . . . ?
C9 N1 C13 C12 4.3(16) . . . . ?
C61 N14 C78 N15 -120.2(13) . . . . ?
C61 N14 C78 C77 -8.5(12) . . . . ?
C61 N14 C70 N22 127.8(12) . . . 5_656 ?
C61 N13 C60 N12 -115.8(13) . . . . ?
C61 N13 C77 N16 107.3(13) . . . . ?
C61 N13 C77 C78 -3.9(13) . . . . ?
C57 N9 C56 N8 -115.6(12) . . . . ?
C57 N9 C73 N20 117.1(13) . . . . ?
C57 N9 C73 C74 4.8(13) . . . . ?
C57 N10 C58 N11 110.6(13) . . . . ?
C57 N10 C74 N19 -115.6(13) . . . . ?
C57 N10 C74 C73 -4.8(13) . . . . ?
C33 C32 C36 C35 1.4(19) . . . . ?
C65 N18 C66 N19 110.7(14) . . . . ?
C65 N18 C75 N11 -114.2(13) . . . . ?
C65 N18 C75 C76 -4.7(14) . . . . ?
C65 N17 C64 N16 -127.7(13) . . . . ?
C65 N17 C76 N12 120.4(12) . . . . ?
C65 N17 C76 C75 7.0(14) . . . . ?
C69 N21 C72 N8 100.0(14) . . . . ?
C69 N21 C72 C71 -12.6(13) . . . . ?
C69 N21 C68 N20 -97.5(16) . . . . ?
C69 N22 C71 N7 -119.2(12) . . . . ?
C69 N22 C71 C72 -6.0(12) . . . . ?
C36 C32 C33 C34 0.2(18) . . . . ?
C71 N7 C55 O18 178.8(10) . . . . ?
C71 N7 C55 N8 0.8(12) . . . . ?
C71 N7 C62 N15 74.3(16) . . . 5_656 ?
C71 N22 C69 O22 -178.7(11) . . . . ?
C71 N22 C69 N21 -1.7(13) . . . . ?
C60 N13 C61 N14 -163.9(10) . . . . ?
C60 N13 C61 O21 15.7(19) . . . . ?
C60 N13 C77 N16 -90.5(14) . . . . ?
C60 N13 C77 C78 158.4(10) . . . . ?
C60 N12 C76 N17 84.3(15) . . . . ?
C60 N12 C76 C75 -163.0(12) . . . . ?
C77 N13 C61 N14 -1.2(13) . . . . ?
C77 N13 C61 O21 178.4(11) . . . . ?
C77 N13 C60 N12 83.3(15) . . . . ?
C77 N16 C63 O25 -172.0(13) . . . . ?
C77 N16 C63 N15 11.8(14) . . . . ?
C77 N16 C64 N17 -80.8(15) . . . . ?
C78 N14 C61 O21 -173.1(11) . . . . ?
C78 N14 C61 N13 6.5(13) . . . . ?
C78 N14 C70 N22 -74.5(16) . . . 5_656 ?
C78 N15 C63 O25 177.8(13) . . . . ?
C78 N15 C63 N16 -5.9(15) . . . . ?
C73 N9 C56 N8 90.6(14) . . . . ?
C73 N9 C57 O19 170.6(11) . . . . ?
C73 N9 C57 N10 -8.0(14) . . . . ?
C73 N20 C67 O23 -175.7(12) . . . . ?
C73 N20 C67 N19 5.0(14) . . . . ?
C73 N20 C68 N21 -77.7(17) . . . . ?
C72 N21 C69 O22 -173.6(11) . . . . ?
C72 N21 C69 N22 9.3(13) . . . . ?
C72 N21 C68 N20 85.6(16) . . . . ?
C72 N8 C56 N9 -80.0(13) . . . . ?
C39 C38 C43 C42 -1.4(17) . . . . ?
C67 N19 C66 N18 -108.8(14) . . . . ?
C67 N19 C74 N10 116.5(13) . . . . ?
C67 N19 C74 C73 5.8(13) . . . . ?
C67 N20 C73 N9 -114.6(13) . . . . ?
C67 N20 C73 C74 -1.3(13) . . . . ?
C67 N20 C68 N21 114.6(15) . . . . ?
C62 N7 C55 O18 1.2(18) . . . . ?
C62 N7 C55 N8 -176.8(10) . . . . ?
C62 N7 C71 N22 -76.6(15) . . . . ?
C62 N7 C71 C72 170.3(11) . . . . ?
C62 N15 C63 O25 17(2) 5_656 . . . ?
C62 N15 C63 N16 -167.2(12) 5_656 . . . ?
C62 N15 C78 N14 -89.0(15) 5_656 . . . ?
C62 N15 C78 C77 159.9(12) 5_656 . . . ?
C58 N11 C59 O20 4.3(19) . . . . ?
C58 N11 C59 N12 -174.7(10) . . . . ?
C58 N11 C75 N18 -75.5(16) . . . . ?
C58 N11 C75 C76 174.3(10) . . . . ?
C58 N10 C57 O19 -11(2) . . . . ?
C58 N10 C57 N9 167.7(11) . . . . ?
C58 N10 C74 N19 85.2(15) . . . . ?
C58 N10 C74 C73 -164.0(11) . . . . ?
C66 N18 C65 O24 -17(2) . . . . ?
C66 N18 C65 N17 168.0(12) . . . . ?
C66 N18 C75 N11 86.1(15) . . . . ?
C66 N18 C75 C76 -164.4(11) . . . . ?
C66 N19 C67 O23 4(2) . . . . ?
C66 N19 C67 N20 -176.6(12) . . . . ?
C66 N19 C74 N10 -73.9(16) . . . . ?
C66 N19 C74 C73 175.5(11) . . . . ?
C70 N14 C61 O21 -12.7(18) . . . . ?
C70 N14 C61 N13 166.9(11) . . . . ?
C70 N14 C78 N15 81.1(16) . . . . ?
C70 N14 C78 C77 -167.2(11) . . . . ?
C70 N22 C69 O22 -24.4(19) 5_656 . . . ?
C70 N22 C69 N21 152.6(11) 5_656 . . . ?
C70 N22 C71 N7 88.0(15) 5_656 . . . ?
C70 N22 C71 C72 -158.8(12) 5_656 . . . ?
C34 N4 C35 C36 2(2) . . . . ?
C15 C14 C18 C17 4(2) . . . . ?
C17 N2 C16 C15 -4(2) . . . . ?
C18 C14 C15 C16 -3.3(18) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C75 N11 C59 O20 174.5(12) . . . . ?
C75 N11 C59 N12 -4.4(14) . . . . ?
C75 N11 C58 N10 79.8(14) . . . . ?
C75 N18 C65 O24 -175.8(12) . . . . ?
C75 N18 C65 N17 9.2(15) . . . . ?
C75 N18 C66 N19 -91.9(15) . . . . ?
C74 N10 C57 O19 -170.5(12) . . . . ?
C74 N10 C57 N9 8.0(14) . . . . ?
C74 N10 C58 N11 -92.1(14) . . . . ?
C74 N19 C67 O23 173.8(12) . . . . ?
C74 N19 C67 N20 -6.8(14) . . . . ?
C74 N19 C66 N18 82.6(16) . . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C64 N16 C63 N15 161.0(11) . . . . ?
C64 N16 C77 N13 87.7(16) . . . . ?
C64 N16 C77 C78 -160.6(11) . . . . ?
C64 N17 C65 O24 21(2) . . . . ?
C64 N17 C65 N18 -163.9(11) . . . . ?
C64 N17 C76 N12 -86.5(15) . . . . ?
C64 N17 C76 C75 160.0(12) . . . . ?
C16 N2 C17 C18 4(2) . . . . ?
C76 N17 C65 O24 174.8(12) . . . . ?
C76 N17 C65 N18 -10.2(14) . . . . ?
C76 N17 C64 N16 81.5(16) . . . . ?
C76 N12 C60 N13 -78.6(17) . . . . ?
C68 N21 C69 O22 9.1(19) . . . . ?
C68 N21 C69 N22 -168.0(11) . . . . ?
C68 N21 C72 N8 -82.7(16) . . . . ?
C68 N21 C72 C71 164.6(11) . . . . ?
C68 N20 C73 N9 76.8(16) . . . . ?
C68 N20 C73 C74 -169.9(12) . . . . ?
C68 N20 C67 O23 -7(2) . . . . ?
C68 N20 C67 N19 173.8(12) . . . . ?
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 -0.990 0.250 1093.1 247.5 ?
2 0.000 -0.010 0.750 1093.1 247.0 ?
3 0.188 0.331 0.188 54.7 26.4 ?
4 0.188 0.669 0.688 54.7 30.1 ?
5 0.500 -0.353 0.750 1093.1 247.0 ?
6 0.500 0.161 0.250 1093.1 247.5 ?
7 0.312 0.169 0.812 54.7 28.3 ?
8 0.312 0.831 0.312 54.7 24.7 ?
9 0.688 0.169 0.688 54.7 30.1 ?
10 0.688 0.831 0.188 54.7 26.4 ?
11 0.812 0.331 0.312 54.7 24.7 ?
12 0.812 0.669 0.812 54.7 28.3 ?
