#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569130.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_1569130
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             2022-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.572(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.377(7)
_cell_length_b                   17.131(2)
_cell_length_c                   36.574(8)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    230.00
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.785
_cell_volume                     25349(8)
_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      230.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0267
_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            156757
_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         27.594
_diffrn_reflns_theta_min         2.691
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0634 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         1.789
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         29226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+169.3969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23700
_reflns_number_total             29226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_230K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        25349(7)
_cod_database_code               1569130
_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 Riding coordinates:
 O26(H26A,H26B), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C8(H8), C12(H12), C16(H16), C26(H26), C74(H74), C7(H7),
 C33(H33), C35(H35), C19(H19), C39(H39), C83(H83), C21(H21), C93(H93), C99(H99)
2.c Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C56(H56A,H56B), C64(H64A,H64B), C94(H94A,H94B), C98(H98A,
 H98B), C100(H10A,H10B), C27(H27A,H27B), C63(H63A,H63B), C65(H65A,H65B),
 C17(H17A,H17B), C71(H71A,H71B), C75(H75A,H75B), C5(H5A,H5B), C85(H85A,H85B),
 C91(H91A,H91B), C23(H23A,H23B), C3(H3A,H3B), C97(H97A,H97B), C49(H49A,H49B)
2.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C32(H32), C34(H34), C36(H36), C38(H38), C46(H46),
 C48(H48), C50(H50), C52(H52), C60(H60), C66(H66), C70(H70), C76(H76), C78(H78),
  C82(H82), C84(H84), C88(H88), C90(H90), C96(H96), C51(H51), C13(H13),
 C53(H53), C55(H55), C57(H57), C59(H59), C15(H15), C31(H31), C2(H2), C69(H69),
 C73(H73), C79(H79), C81(H81), C43(H43), C11(H11), C89(H89)
;
_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 0.66983(2) -0.35618(2) 1.15951(2) 0.02709(4) Uani 1 1 d . . . . .
U3 U 0.65740(2) -0.56198(2) 1.21162(2) 0.02871(4) Uani 1 1 d . . . . .
U2 U 0.59202(2) -0.41412(2) 1.14261(2) 0.05184(7) Uani 1 1 d . . . . .
O1 O 0.57330(10) -0.4709(3) 1.09207(17) 0.0751(14) Uani 1 1 d . . . . .
O4 O 0.66668(8) -0.41003(19) 1.11574(11) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.65900(8) -0.24000(18) 1.11603(11) 0.0369(7) Uani 1 1 d . . . . .
O8 O 0.64428(8) -0.45250(19) 1.17088(12) 0.0416(8) Uani 1 1 d . . . . .
O10 O 0.70707(8) -0.55762(19) 1.21917(12) 0.0396(8) Uani 1 1 d . . . . .
O12 O 0.64109(8) -0.6494(2) 1.24901(12) 0.0428(8) Uani 1 1 d . . . . .
O14 O 0.68814(8) -0.67946(18) 1.26155(11) 0.0361(7) Uani 1 1 d . . . . .
O16 O 0.61307(8) -0.3297(2) 1.11704(12) 0.0428(8) Uani 1 1 d . . . . .
O18 O 0.71764(8) -0.43249(18) 1.21773(11) 0.0359(7) Uani 1 1 d . . . . .
O20 O 0.64007(9) -0.6245(2) 1.16350(12) 0.0468(9) Uani 1 1 d . . . . .
O22 O 0.67536(9) -0.29935(19) 1.20438(11) 0.0396(7) Uani 1 1 d . . . . .
O24 O 0.67677(10) -0.5055(2) 1.26196(13) 0.0470(8) Uani 1 1 d . . . . .
O26 O 0.72219(8) -0.2987(2) 1.18088(12) 0.0514(10) Uani 1 1 d . . . . .
H26A H 0.718739 -0.273842 1.158270 0.077 Uiso 1 1 d R U . . .
H26B H 0.735429 -0.335042 1.185740 0.077 Uiso 1 1 d R U . . .
O28 O 0.73303(9) 0.4729(2) 0.87947(12) 0.0450(8) Uani 1 1 d . . . . .
O30 O 0.77445(9) -0.0482(2) 0.93659(12) 0.0450(8) Uani 1 1 d . . . . .
O32 O 0.70989(9) 0.0643(2) 0.84120(13) 0.0450(8) Uani 1 1 d . . . . .
O33 O 0.60434(9) -0.5264(2) 1.18558(17) 0.0661(13) Uani 1 1 d . . . . .
N1 N 0.79366(9) 0.2131(2) 0.87202(13) 0.0350(8) Uani 1 1 d . . . . .
O17 O 0.61414(10) -0.2708(2) 1.04765(14) 0.0628(12) Uani 1 1 d . . . . .
N4 N 0.80029(10) 0.0296(2) 0.91500(13) 0.0360(8) Uani 1 1 d . . . . .
N6 N 0.83755(10) 0.1403(2) 0.93767(14) 0.0378(9) Uani 1 1 d . . . . .
O9 O 0.63790(10) 0.1993(2) 0.81676(14) 0.0524(10) Uani 1 1 d . . . . .
N8 N 0.67032(10) 0.2652(2) 0.80185(13) 0.0339(8) Uani 1 1 d . . . . .
O19 O 0.80109(8) 0.3425(2) 0.89371(12) 0.0412(8) Uani 1 1 d . . . . .
N10 N 0.88623(9) -0.5842(2) 1.36328(13) 0.0363(9) Uani 1 1 d . . . . .
N12 N 0.70821(9) 0.3739(2) 0.82620(13) 0.0332(8) Uani 1 1 d . . . . .
O5 O 0.86538(10) 0.2320(2) 0.99520(13) 0.0527(10) Uani 1 1 d . . . . .
O21 O 0.54904(9) -0.3109(2) 1.09762(16) 0.0643(13) Uani 1 1 d . . . . .
N14 N 0.75682(10) 0.1013(2) 0.84827(13) 0.0354(8) Uani 1 1 d . . . . .
N16 N 0.63879(11) 0.3337(2) 0.81334(15) 0.0414(9) Uani 1 1 d . . . . .
N18 N 1.02205(13) -0.5189(4) 1.59108(17) 0.0723(17) Uani 1 1 d . . . . .
O11 O 0.70130(10) 0.5619(2) 0.94369(13) 0.0531(10) Uani 1 1 d . . . . .
O23 O 0.60680(10) -0.3547(2) 1.19223(15) 0.0583(11) Uani 1 1 d . . . . .
N20 N 0.71398(10) 0.1825(2) 0.81466(13) 0.0350(8) Uani 1 1 d . . . . .
N22 N 0.49233(14) -0.0273(5) 1.1682(2) 0.0798(19) Uani 1 1 d . . . . .
N24 N 0.54919(13) -0.0668(4) 1.19965(19) 0.0672(16) Uani 1 1 d . . . . .
O3 O 0.60887(10) 0.2840(2) 0.88493(14) 0.0545(10) Uani 1 1 d . . . . .
N26 N 0.62130(10) 0.3878(3) 0.85683(14) 0.0407(9) Uani 1 1 d . . . . .
N28 N 0.52999(12) -0.1824(4) 1.1665(2) 0.0709(17) Uani 1 1 d . . . . .
N30 N 0.67775(10) 0.4418(2) 0.84100(14) 0.0369(9) Uani 1 1 d . . . . .
N32 N 0.47399(13) -0.1444(4) 1.1381(2) 0.0750(18) Uani 1 1 d . . . . .
N34 N 0.45476(12) -0.2407(4) 1.0798(2) 0.0778(19) Uani 1 1 d . . . . .
O25 O 0.57997(10) -0.1399(3) 1.18423(17) 0.0681(13) Uani 1 1 d . . . . .
N36 N 0.77324(19) 0.2076(4) 0.9480(2) 0.0754(18) Uani 1 1 d . . . . .
N38 N 0.86553(11) 0.1005(2) 1.00958(14) 0.0411(9) Uani 1 1 d . . . . .
N19 N 0.51046(11) -0.2836(3) 1.1103(2) 0.0693(17) Uani 1 1 d . . . . .
N5 N 0.49398(12) -0.3429(3) 1.0468(2) 0.0756(19) Uani 1 1 d . . . . .
N21 N 0.72514(12) -0.7646(3) 1.61473(16) 0.0517(11) Uani 1 1 d . . . . .
N11 N 0.44224(11) -0.2739(3) 1.0129(2) 0.0730(18) Uani 1 1 d . . . . .
C1 C 0.76762(11) 0.1656(3) 0.83476(15) 0.0335(9) Uani 1 1 d . . . . .
H1 H 0.773474 0.148069 0.814590 0.040 Uiso 1 1 calc R U . . .
N23 N 0.75078(9) 0.2934(2) 0.83473(13) 0.0345(8) Uani 1 1 d . . . . .
N3 N 0.66287(10) 0.0926(2) 0.99663(14) 0.0381(9) Uani 1 1 d . . . . .
N25 N 0.82973(10) -0.0129(2) 0.98574(13) 0.0389(9) Uani 1 1 d . . . . .
N13 N 0.65760(10) 0.4996(3) 0.87991(14) 0.0415(9) Uani 1 1 d . . . . .
C4 C 0.66568(11) -0.6943(3) 1.26651(15) 0.0325(9) Uani 1 1 d . . . . .
C6 C 0.67500(11) 0.3450(3) 0.79308(15) 0.0319(9) Uani 1 1 d . . . . .
H6 H 0.667752 0.351925 0.761484 0.038 Uiso 1 1 calc R U . . .
N27 N 0.61838(11) 0.4088(3) 0.91403(14) 0.0423(10) Uani 1 1 d . . . . .
O13 O 0.60912(10) 0.0628(3) 1.19695(16) 0.0651(12) Uani 1 1 d . . . . .
C8 C 0.65373(12) 0.3932(3) 0.80252(16) 0.0341(9) Uani 1 1 d . . . . .
H8 H 0.636873 0.424748 0.775790 0.041 Uiso 1 1 calc R U . . .
N7 N 0.68239(14) -0.9352(2) 1.41200(17) 0.0503(12) Uani 1 1 d . . . . .
C10 C 0.76220(10) -0.5221(2) 1.25322(14) 0.0280(8) Uani 1 1 d . . . . .
N29 N 0.65569(10) 0.5195(2) 0.93826(13) 0.0371(9) Uani 1 1 d . . . . .
C12 C 0.85379(12) 0.0284(3) 0.98398(16) 0.0379(10) Uani 1 1 d . . . . .
H12 H 0.872259 -0.005894 0.991589 0.045 Uiso 1 1 calc R U . . .
O27 O 0.43730(11) -0.0420(3) 1.10705(16) 0.0757(14) Uani 1 1 d . . . . .
O7 O 0.54314(11) -0.4449(3) 1.1417(2) 0.0875(18) Uani 1 1 d . . . . .
H7A H 0.528279 -0.487731 1.120135 0.131 Uiso 1 1 d R U . . .
H7B H 0.525339 -0.402711 1.129515 0.131 Uiso 1 1 d R U . . .
N15 N 0.51808(12) 0.3382(3) 1.0280(2) 0.0771(19) Uani 1 1 d . . . . .
N31 N 0.57196(12) 0.2808(3) 1.0627(2) 0.0732(18) Uani 1 1 d . . . . .
N2 N 0.57764(13) 0.2511(3) 1.1258(2) 0.0753(18) Uani 1 1 d . . . . .
C14 C 0.93605(11) -0.5637(3) 1.45488(16) 0.0372(10) Uani 1 1 d . . . . .
C16 C 0.83321(12) 0.0572(3) 0.93363(15) 0.0348(10) Uani 1 1 d . . . . .
H16 H 0.841499 0.034198 0.917341 0.042 Uiso 1 1 calc R U . . .
C18 C 0.81526(11) -0.4976(3) 1.26889(16) 0.0379(10) Uani 1 1 d . . . . .
H18 H 0.828950 -0.466251 1.265458 0.046 Uiso 1 1 calc R U . . .
C20 C 0.72701(10) -0.5014(2) 1.22813(12) 0.0300(9) Uani 1 1 d . . . . .
C22 C 0.66777(11) -0.7648(3) 1.29198(15) 0.0340(9) Uani 1 1 d . . . . .
C24 C 0.78289(10) -0.4751(3) 1.24893(15) 0.0333(9) Uani 1 1 d . . . . .
H24 H 0.774845 -0.428066 1.232486 0.040 Uiso 1 1 calc R U . . .
C26 C 0.73730(11) 0.2205(3) 0.80947(15) 0.0317(9) Uani 1 1 d . . . . .
H26 H 0.728182 0.226975 0.777047 0.038 Uiso 1 1 calc R U . . .
C28 C 0.70897(12) 0.4337(3) 0.85162(16) 0.0349(10) Uani 1 1 d . . . . .
C30 C 0.85663(12) 0.1655(3) 0.98184(17) 0.0393(11) Uani 1 1 d . . . . .
C32 C 0.70073(15) -0.7363(3) 1.5737(2) 0.0505(13) Uani 1 1 d . . . . .
H32 H 0.689153 -0.692071 1.572365 0.061 Uiso 1 1 calc R U . . .
C34 C 0.66446(12) -0.0218(3) 1.07090(17) 0.0399(11) Uani 1 1 d . . . . .
H34 H 0.681306 0.013370 1.091165 0.048 Uiso 1 1 calc R U . . .
C36 C 0.73442(14) -0.8628(4) 1.57730(19) 0.0522(14) Uani 1 1 d . . . . .
H36 H 0.746957 -0.905732 1.579603 0.063 Uiso 1 1 calc R U . . .
C38 C 0.71647(13) 0.0957(3) 1.01549(18) 0.0433(11) Uani 1 1 d . . . . .
H38 H 0.739105 0.084766 1.036809 0.052 Uiso 1 1 calc R U . . .
O29 O 0.60845(10) 0.1828(3) 1.1088(2) 0.0841(17) Uani 1 1 d . . . . .
C40 C 0.72548(12) 0.1110(3) 0.83564(16) 0.0350(10) Uani 1 1 d . . . . .
C42 C 0.70526(14) 0.1283(3) 0.97410(18) 0.0424(11) Uani 1 1 d . . . . .
C44 C 0.79896(12) -0.0141(3) 0.94493(16) 0.0365(10) Uani 1 1 d . . . . .
C46 C 0.61439(12) -0.1245(3) 1.01217(16) 0.0415(11) Uani 1 1 d . . . . .
H46 H 0.597086 -0.159038 0.992296 0.050 Uiso 1 1 calc R U . . .
C48 C 0.69183(14) -0.7690(3) 1.53349(18) 0.0487(13) Uani 1 1 d . . . . .
H48 H 0.674496 -0.747625 1.505365 0.058 Uiso 1 1 calc R U . . .
O15 O 0.42051(10) -0.1607(3) 1.01797(18) 0.0715(14) Uani 1 1 d . . . . .
O31 O 0.46951(11) 0.3053(3) 1.0173(2) 0.0918(18) Uani 1 1 d . . . . .
C50 C 0.92972(12) -0.6356(3) 1.43408(18) 0.0447(12) Uani 1 1 d . . . . .
H50 H 0.942584 -0.678858 1.451488 0.054 Uiso 1 1 calc R U . . .
C52 C 0.89050(12) -0.5137(3) 1.38239(17) 0.0439(12) Uani 1 1 d . . . . .
H52 H 0.876574 -0.471956 1.364506 0.053 Uiso 1 1 calc R U . . .
C54 C 0.61139(13) 0.3510(3) 0.81471(19) 0.0472(13) Uani 1 1 d . . . . .
H54A H 0.599679 0.302324 0.810698 0.057 Uiso 1 1 calc R U . . .
H54B H 0.595943 0.385470 0.789202 0.057 Uiso 1 1 calc R U . . .
C56 C 0.66794(13) 0.5123(3) 0.85136(18) 0.0417(11) Uani 1 1 d . . . . .
H56A H 0.686538 0.548910 0.866528 0.050 Uiso 1 1 calc R U . . .
H56B H 0.649745 0.536408 0.822822 0.050 Uiso 1 1 calc R U . . .
C58 C 0.69979(14) -0.8712(3) 1.49249(18) 0.0448(12) Uani 1 1 d . . . . .
C60 C 0.74096(15) -0.8273(4) 1.61547(19) 0.0551(14) Uani 1 1 d . . . . .
H60 H 0.757686 -0.848697 1.643961 0.066 Uiso 1 1 calc R U . . .
C62 C 0.64787(12) 0.2599(3) 0.81116(16) 0.0390(10) Uani 1 1 d . . . . .
C64 C 0.64009(13) 0.0817(3) 1.00964(19) 0.0420(11) Uani 1 1 d . . . . .
H64A H 0.617490 0.093627 0.983234 0.050 Uiso 1 1 calc R U . . .
H64B H 0.646054 0.119120 1.033712 0.050 Uiso 1 1 calc R U . . .
C66 C 0.61550(12) -0.0521(3) 0.99680(17) 0.0407(11) Uani 1 1 d . . . . .
H66 H 0.599153 -0.037819 0.966382 0.049 Uiso 1 1 calc R U . . .
C68 C 0.67432(12) 0.5302(3) 0.92256(17) 0.0386(10) Uani 1 1 d . . . . .
C70 C 0.69473(13) -0.8142(3) 1.31284(18) 0.0426(11) Uani 1 1 d . . . . .
H70 H 0.712070 -0.804064 1.310635 0.051 Uiso 1 1 calc R U . . .
C72 C 0.70884(14) -0.8336(3) 1.53530(18) 0.0455(12) Uani 1 1 d . . . . .
C74 C 0.62531(12) 0.4715(3) 0.86308(16) 0.0368(10) Uani 1 1 d . . . . .
H74 H 0.607675 0.499984 0.835394 0.044 Uiso 1 1 calc R U . . .
C76 C 0.69525(13) 0.0792(3) 1.02595(18) 0.0431(11) Uani 1 1 d . . . . .
H76 H 0.703649 0.057656 1.054594 0.052 Uiso 1 1 calc R U . . .
C78 C 0.90518(12) -0.6449(3) 1.38884(18) 0.0433(12) Uani 1 1 d . . . . .
H78 H 0.901476 -0.694257 1.375363 0.052 Uiso 1 1 calc R U . . .
C80 C 0.63874(11) -0.1469(3) 1.05701(15) 0.0316(9) Uani 1 1 d . . . . .
C82 C 0.91501(12) -0.5025(3) 1.42769(16) 0.0407(11) Uani 1 1 d . . . . .
H82 H 0.917753 -0.453109 1.440720 0.049 Uiso 1 1 calc R U . . .
C84 C 0.77505(10) -0.5909(2) 1.27847(15) 0.0307(9) Uani 1 1 d . . . . .
H84 H 0.761440 -0.623024 1.281714 0.037 Uiso 1 1 calc R U . . .
C86 C 0.72863(15) 0.1530(3) 0.9643(2) 0.0469(12) Uani 1 1 d . . . . .
C88 C 0.66719(15) -0.8824(3) 1.45630(19) 0.0493(13) Uani 1 1 d . . . . .
H88 H 0.650377 -0.867758 1.458856 0.059 Uiso 1 1 calc R U . . .
C90 C 0.66368(12) -0.0952(3) 1.08628(16) 0.0376(10) Uani 1 1 d . . . . .
H90 H 0.680130 -0.109704 1.116610 0.045 Uiso 1 1 calc R U . . .
C92 C 0.78367(11) 0.2880(3) 0.86968(15) 0.0334(9) Uani 1 1 d . . . . .
C94 C 0.67896(11) 0.1995(3) 0.78621(16) 0.0358(10) Uani 1 1 d . . . . .
H94A H 0.671714 0.210072 0.755177 0.043 Uiso 1 1 calc R U . . .
H94B H 0.667009 0.153338 0.785073 0.043 Uiso 1 1 calc R U . . .
C96 C 0.69628(16) -0.8784(3) 1.3369(2) 0.0516(14) Uani 1 1 d . . . . .
H96 H 0.715034 -0.910757 1.352079 0.062 Uiso 1 1 calc R U . . .
C98 C 0.86227(11) -0.5937(3) 1.31304(17) 0.0444(12) Uani 1 1 d . . . . .
H98A H 0.861369 -0.648914 1.305411 0.053 Uiso 1 1 calc R U . . .
H98B H 0.870276 -0.564310 1.298395 0.053 Uiso 1 1 calc R U . . .
C100 C 0.66188(14) 0.5621(3) 0.97685(17) 0.0425(11) Uani 1 1 d . . . . .
H10A H 0.679992 0.599069 0.987528 0.051 Uiso 1 1 calc R U . . .
H10B H 0.642127 0.592470 0.966852 0.051 Uiso 1 1 calc R U . . .
C102 C 0.61548(12) 0.3530(3) 0.88531(17) 0.0410(11) Uani 1 1 d . . . . .
C51 C 0.65907(16) -0.9149(4) 1.4165(2) 0.0530(14) Uani 1 1 d . . . . .
H51 H 0.636725 -0.922699 1.392102 0.064 Uiso 1 1 calc R U . . .
C13 C 0.99290(13) -0.5972(4) 1.52362(19) 0.0553(15) Uani 1 1 d . . . . .
H13 H 0.993129 -0.641190 1.508467 0.066 Uiso 1 1 calc R U . . .
C53 C 0.96635(14) -0.4874(4) 1.52725(19) 0.0569(15) Uani 1 1 d . . . . .
H53 H 0.948165 -0.453794 1.515101 0.068 Uiso 1 1 calc R U . . .
C27 C 0.73342(11) 0.3667(3) 0.81913(16) 0.0342(9) Uani 1 1 d . . . . .
H27A H 0.723134 0.372293 0.786567 0.041 Uiso 1 1 calc R U . . .
H27B H 0.749374 0.409261 0.835141 0.041 Uiso 1 1 calc R U . . .
C55 C 0.64149(14) -0.7825(4) 1.29387(19) 0.0510(14) Uani 1 1 d . . . . .
H55 H 0.622783 -0.749999 1.279058 0.061 Uiso 1 1 calc R U . . .
C7 C 0.62347(12) 0.4856(3) 0.90326(16) 0.0384(10) Uani 1 1 d . . . . .
H7 H 0.605192 0.521444 0.894741 0.046 Uiso 1 1 calc R U . . .
C57 C 0.65103(16) 0.1222(4) 0.9556(2) 0.0676(19) Uani 1 1 d . . . . .
H57 H 0.628218 0.131593 0.934775 0.081 Uiso 1 1 calc R U . . .
C29 C 0.66993(16) -0.8950(3) 1.33874(19) 0.0479(13) Uani 1 1 d . . . . .
C59 C 0.67138(16) 0.1391(4) 0.9433(2) 0.0664(19) Uani 1 1 d . . . . .
H59 H 0.662324 0.158030 0.913891 0.080 Uiso 1 1 calc R U . . .
C15 C 1.02032(15) -0.5786(5) 1.5674(2) 0.0671(18) Uani 1 1 d . . . . .
H15 H 1.038931 -0.611212 1.580890 0.081 Uiso 1 1 calc R U . . .
O2 O 0.46437(11) 0.1570(4) 1.10151(19) 0.0888(17) Uani 1 1 d . . . . .
C61 C 0.58797(14) 0.2338(4) 1.1006(3) 0.077(2) Uani 1 1 d . . . . .
C31 C 0.64278(16) -0.8472(4) 1.3172(2) 0.0551(14) Uani 1 1 d . . . . .
H31 H 0.625058 -0.858538 1.318428 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6722(2) -0.9646(3) 1.3665(2) 0.0645(19) Uani 1 1 d . . . . .
H63A H 0.650677 -0.990741 1.350511 0.077 Uiso 1 1 calc R U . . .
H63B H 0.688431 -1.002237 1.370756 0.077 Uiso 1 1 calc R U . . .
C2 C 0.80724(11) -0.6124(3) 1.29863(15) 0.0345(10) Uani 1 1 d . . . . .
H2 H 0.815522 -0.658741 1.315736 0.041 Uiso 1 1 calc R U . . .
C65 C 0.60786(13) 0.3955(4) 0.94293(17) 0.0460(13) Uani 1 1 d . . . . .
H65A H 0.591188 0.434595 0.935794 0.055 Uiso 1 1 calc R U . . .
H65B H 0.597474 0.343965 0.936069 0.055 Uiso 1 1 calc R U . . .
C33 C 0.46408(15) -0.3354(4) 1.0434(3) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.452336 -0.385857 1.035948 0.096 Uiso 1 1 calc R U . . .
C67 C 0.52017(14) -0.3125(3) 1.0857(3) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.53363(15) -0.2619(5) 1.1576(3) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.530575 -0.296611 1.176149 0.095 Uiso 1 1 calc R U . . .
H17B H 0.556165 -0.269520 1.166962 0.095 Uiso 1 1 calc R U . . .
C69 C 0.76037(18) 0.1245(4) 0.9886(3) 0.0680(19) Uani 1 1 d . . . . .
H69 H 0.767704 0.086097 1.011066 0.082 Uiso 1 1 calc R U . . .
C35 C 0.55295(15) 0.3399(4) 1.0648(3) 0.079(2) Uani 1 1 d . . . . .
H35 H 0.562509 0.392527 1.068899 0.094 Uiso 1 1 calc R U . . .
C71 C 0.58317(15) 0.2884(4) 1.0344(3) 0.079(2) Uani 1 1 d . . . . .
H71A H 0.591773 0.341341 1.037837 0.095 Uiso 1 1 calc R U . . .
H71B H 0.601388 0.251790 1.045239 0.095 Uiso 1 1 calc R U . . .
C9 C 0.55581(15) -0.1299(4) 1.1836(2) 0.0640(18) Uani 1 1 d . . . . .
C73 C 0.71942(18) 0.2073(4) 0.9304(2) 0.0627(17) Uani 1 1 d . . . . .
H73 H 0.697757 0.227047 0.911923 0.075 Uiso 1 1 calc R U . . .
C37 C 0.43745(14) -0.2185(4) 1.0352(3) 0.069(2) Uani 1 1 d . . . . .
C75 C 0.57389(15) -0.0081(6) 1.2268(2) 0.077(2) Uani 1 1 d . . . . .
H75A H 0.576069 -0.001539 1.255080 0.092 Uiso 1 1 calc R U . . .
H75B H 0.595135 -0.027299 1.235002 0.092 Uiso 1 1 calc R U . . .
C19 C 0.47600(14) -0.3064(4) 1.0901(3) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.474530 -0.346896 1.108172 0.095 Uiso 1 1 calc R U . . .
C77 C 0.58639(14) 0.0954(4) 1.1934(2) 0.0609(16) Uani 1 1 d . . . . .
C39 C 0.50783(16) -0.1577(5) 1.1779(3) 0.079(3) Uani 1 1 d . . . . .
H39 H 0.508695 -0.194266 1.199533 0.095 Uiso 1 1 calc R U . . .
C79 C 0.72401(17) -0.8953(4) 1.4873(2) 0.0628(17) Uani 1 1 d . . . . .
H79 H 0.746546 -0.890100 1.511580 0.075 Uiso 1 1 calc R U . . .
C5 C 0.59448(15) 0.2254(4) 1.1721(3) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.615468 0.201060 1.182351 0.102 Uiso 1 1 calc R U . . .
H5B H 0.599574 0.270940 1.191515 0.102 Uiso 1 1 calc R U . . .
C81 C 0.99538(17) -0.4756(5) 1.5709(2) 0.072(2) Uani 1 1 d . . . . .
H81 H 0.995864 -0.432664 1.587339 0.086 Uiso 1 1 calc R U . . .
C41 C 0.49974(16) 0.3102(4) 1.0418(3) 0.078(2) Uani 1 1 d . . . . .
C83 C 0.55423(15) 0.3149(4) 1.1062(3) 0.081(3) Uani 1 1 d . . . . .
H83 H 0.561221 0.358238 1.128064 0.097 Uiso 1 1 calc R U . . .
C21 C 0.52035(16) -0.0768(5) 1.1988(3) 0.076(2) Uani 1 1 d . . . . .
H21 H 0.526322 -0.074834 1.229970 0.091 Uiso 1 1 calc R U . . .
C85 C 0.5083(2) 0.2783(5) 1.1127(3) 0.097(3) Uani 1 1 d . . . . .
H85A H 0.484082 0.281604 1.092323 0.117 Uiso 1 1 calc R U . . .
H85B H 0.516291 0.321304 1.134575 0.117 Uiso 1 1 calc R U . . .
C43 C 0.7814(2) 0.1543(4) 0.9790(3) 0.080(2) Uani 1 1 d . . . . .
H43 H 0.803134 0.134729 0.996043 0.096 Uiso 1 1 calc R U . . .
C87 C 0.49417(17) 0.1547(5) 1.1326(3) 0.078(2) Uani 1 1 d . . . . .
C11 C 0.7428(2) 0.2317(5) 0.9245(2) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.736111 0.268728 0.901527 0.086 Uiso 1 1 calc R U . . .
C89 C 0.71463(18) -0.9265(4) 1.4468(2) 0.0625(18) Uani 1 1 d . . . . .
H89 H 0.730837 -0.942072 1.443177 0.075 Uiso 1 1 calc R U . . .
C45 C 0.46525(16) -0.0689(5) 1.1344(2) 0.0655(18) Uani 1 1 d . . . . .
C91 C 0.49605(16) -0.3809(4) 1.0146(3) 0.087(3) Uani 1 1 d . . . . .
H91A H 0.484774 -0.431310 1.007338 0.105 Uiso 1 1 calc R U . . .
H91B H 0.519377 -0.391404 1.028504 0.105 Uiso 1 1 calc R U . . .
C23 C 0.49110(19) 0.0534(6) 1.1769(3) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.499926 0.059539 1.208962 0.103 Uiso 1 1 calc R U . . .
H23B H 0.467958 0.070277 1.158309 0.103 Uiso 1 1 calc R U . . .
N33 N 0.52039(13) 0.2898(4) 1.0861(2) 0.0762(18) Uani 1 1 d . . . . .
N17 N 0.51749(14) 0.2049(4) 1.1377(2) 0.0800(19) Uani 1 1 d . . . . .
N35 N 0.57562(12) 0.1708(4) 1.1779(2) 0.0714(16) Uani 1 1 d . . . . .
N9 N 0.56760(13) 0.0667(4) 1.20568(19) 0.0682(15) Uani 1 1 d . . . . .
N37 N 0.50951(14) 0.1039(4) 1.1674(2) 0.0799(19) Uani 1 1 d . . . . .
C93 C 0.54443(17) 0.1232(6) 1.2015(2) 0.080(2) Uani 1 1 d . . . . .
H93 H 0.549284 0.135191 1.231448 0.096 Uiso 1 1 calc R U . . .
C47 C 0.82759(11) -0.5661(3) 1.29387(16) 0.0356(10) Uani 1 1 d . . . . .
C95 C 0.96505(12) -0.5492(3) 1.50263(17) 0.0417(11) Uani 1 1 d . . . . .
C3 C 0.82802(12) 0.1908(3) 0.90022(17) 0.0390(10) Uani 1 1 d . . . . .
H3A H 0.832957 0.164443 0.881122 0.047 Uiso 1 1 calc R U . . .
H3B H 0.841556 0.238197 0.912373 0.047 Uiso 1 1 calc R U . . .
C97 C 0.77431(12) 0.0283(3) 0.86656(16) 0.0373(10) Uani 1 1 d . . . . .
H97A H 0.783969 0.014198 0.850812 0.045 Uiso 1 1 calc R U . . .
H97B H 0.758410 -0.012532 0.860073 0.045 Uiso 1 1 calc R U . . .
C49 C 0.45065(16) -0.2036(5) 1.1120(3) 0.084(3) Uani 1 1 d . . . . .
H49A H 0.428417 -0.181059 1.095145 0.101 Uiso 1 1 calc R U . . .
H49B H 0.452434 -0.243472 1.132528 0.101 Uiso 1 1 calc R U . . .
C99 C 0.54982(18) 0.1949(5) 1.1812(3) 0.080(2) Uani 1 1 d . . . . .
H99 H 0.556323 0.241529 1.200820 0.096 Uiso 1 1 calc R U . . .
C25 C 0.64079(11) 0.0004(3) 1.02613(16) 0.0348(10) Uani 1 1 d . . . . .
C101 C 0.63684(12) -0.2252(3) 1.07396(17) 0.0391(10) Uani 1 1 d . . . . .
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
O4 U1 U2 101.12(12) . . ?
O4 U1 O6 88.31(14) . . ?
O4 U1 O8 91.82(16) . . ?
O4 U1 O16 94.86(15) . . ?
O4 U1 O18 91.14(13) . . ?
O4 U1 O22 176.35(16) . . ?
O4 U1 O26 89.85(15) . . ?
O6 U1 U2 108.07(8) . . ?
O6 U1 O18 137.80(11) . . ?
O6 U1 O26 69.90(12) . . ?
O8 U1 U2 35.25(8) . . ?
O8 U1 O6 142.36(11) . . ?
O8 U1 O16 70.27(11) . . ?
O8 U1 O18 79.84(11) . . ?
O8 U1 O26 147.72(12) . . ?
O16 U1 U2 36.25(8) . . ?
O16 U1 O6 72.23(11) . . ?
O16 U1 O18 149.64(11) . . ?
O16 U1 O26 141.66(12) . . ?
O18 U1 U2 113.40(8) . . ?
O18 U1 O26 67.90(12) . . ?
O22 U1 U2 82.53(11) . . ?
O22 U1 O6 90.35(13) . . ?
O22 U1 O8 91.32(15) . . ?
O22 U1 O16 87.96(15) . . ?
O22 U1 O18 87.57(13) . . ?
O22 U1 O26 86.50(15) . . ?
O26 U1 U2 168.85(10) . . ?
O8 U3 U2 35.20(8) . . ?
O8 U3 O10 85.59(12) . . ?
O8 U3 O12 144.27(11) . . ?
O8 U3 O14 163.33(11) . . ?
O8 U3 O33 72.28(12) . . ?
O8 U3 C4 169.76(13) . . ?
O10 U3 U2 120.71(8) . . ?
O10 U3 O12 129.43(11) . . ?
O10 U3 O14 77.86(11) . . ?
O10 U3 C4 103.93(12) . . ?
O12 U3 U2 109.69(7) . . ?
O12 U3 O14 51.86(10) . . ?
O12 U3 C4 25.75(11) . . ?
O14 U3 U2 161.42(7) . . ?
O14 U3 C4 26.13(11) . . ?
O20 U3 U2 91.40(12) . . ?
O20 U3 O8 93.98(15) . . ?
O20 U3 O10 89.77(15) . . ?
O20 U3 O12 93.08(15) . . ?
O20 U3 O14 87.95(14) . . ?
O20 U3 O33 89.18(19) . . ?
O20 U3 C4 89.88(15) . . ?
O24 U3 U2 92.87(12) . . ?
O24 U3 O8 89.73(16) . . ?
O24 U3 O10 88.39(15) . . ?
O24 U3 O12 85.12(15) . . ?
O24 U3 O14 87.89(14) . . ?
O24 U3 O20 175.72(17) . . ?
O24 U3 O33 93.99(18) . . ?
O24 U3 C4 86.81(15) . . ?
O33 U3 U2 37.08(9) . . ?
O33 U3 O10 157.71(13) . . ?
O33 U3 O12 72.85(12) . . ?
O33 U3 O14 124.34(11) . . ?
O33 U3 C4 98.34(13) . . ?
C4 U3 U2 135.35(9) . . ?
U3 U2 U1 69.406(11) . . ?
O1 U2 U1 99.91(17) . . ?
O1 U2 U3 92.26(14) . . ?
O1 U2 O8 93.87(18) . . ?
O1 U2 O16 90.50(19) . . ?
O1 U2 O33 90.7(2) . . ?
O1 U2 O21 89.32(18) . . ?
O1 U2 O23 174.1(2) . . ?
O1 U2 O7 87.8(2) . . ?
O8 U2 U1 35.25(8) . . ?
O8 U2 U3 34.46(8) . . ?
O8 U2 O16 71.17(11) . . ?
O8 U2 O33 71.53(12) . . ?
O8 U2 O21 144.56(12) . . ?
O8 U2 O7 143.92(13) . . ?
O16 U2 U1 37.17(8) . . ?
O16 U2 U3 105.61(8) . . ?
O16 U2 O33 142.68(12) . . ?
O16 U2 O21 73.51(12) . . ?
O16 U2 O7 144.90(13) . . ?
O33 U2 U1 106.16(9) . . ?
O33 U2 U3 37.07(9) . . ?
O33 U2 O21 143.80(13) . . ?
O33 U2 O7 72.42(13) . . ?
O21 U2 U1 109.48(9) . . ?
O21 U2 U3 178.20(12) . . ?
O23 U2 U1 85.43(13) . . ?
O23 U2 U3 91.94(12) . . ?
O23 U2 O8 91.93(16) . . ?
O23 U2 O16 92.33(17) . . ?
O23 U2 O33 90.16(19) . . ?
O23 U2 O21 86.55(17) . . ?
O23 U2 O7 86.9(2) . . ?
O7 U2 U1 172.18(16) . . ?
O7 U2 U3 109.49(10) . . ?
O7 U2 O21 71.41(13) . . ?
C101 O6 U1 130.8(3) . . ?
U3 O8 U1 138.96(14) . . ?
U3 O8 U2 110.33(13) . . ?
U2 O8 U1 109.50(12) . . ?
C20 O10 U3 132.0(3) . . ?
C4 O12 U3 95.8(3) . . ?
C4 O14 U3 92.8(3) . . ?
U2 O16 U1 106.58(13) . . ?
C20 O18 U1 140.7(3) . . ?
U1 O26 H26A 109.3 . . ?
U1 O26 H26B 109.3 . . ?
H26A O26 H26B 104.5 . . ?
U3 O33 U2 105.84(14) . . ?
C92 N1 C1 112.1(4) . . ?
C92 N1 C3 122.4(4) . . ?
C3 N1 C1 123.4(4) . . ?
C44 N4 C16 113.2(4) . . ?
C44 N4 C97 122.3(4) . . ?
C97 N4 C16 121.9(4) . . ?
C16 N6 C3 123.7(4) . . ?
C30 N6 C16 113.0(4) . . ?
C30 N6 C3 122.4(4) . . ?
C62 N8 C6 112.6(4) . . ?
C62 N8 C94 122.6(4) . . ?
C94 N8 C6 121.2(4) . . ?
C52 N10 C98 120.0(4) . . ?
C78 N10 C52 120.4(4) . . ?
C78 N10 C98 119.4(4) . . ?
C28 N12 C6 112.0(4) . . ?
C28 N12 C27 121.0(4) . . ?
C27 N12 C6 121.4(4) . . ?
C67 O21 U2 125.9(3) . . ?
C1 N14 C97 124.8(4) . . ?
C40 N14 C1 112.8(4) . . ?
C40 N14 C97 121.7(4) . . ?
C54 N16 C8 121.9(4) . . ?
C62 N16 C8 112.8(4) . . ?
C62 N16 C54 123.6(4) . . ?
C15 N18 C81 115.3(5) . . ?
C40 N20 C26 111.6(4) . . ?
C40 N20 C94 120.5(4) . . ?
C94 N20 C26 123.4(4) . . ?
C45 N22 C21 112.4(7) . . ?
C45 N22 C23 123.5(6) . . ?
C23 N22 C21 123.2(7) . . ?
C9 N24 C75 121.2(6) . . ?
C9 N24 C21 113.4(7) . . ?
C75 N24 C21 122.9(7) . . ?
C74 N26 C54 121.7(4) . . ?
C102 N26 C54 121.5(4) . . ?
C102 N26 C74 112.5(4) . . ?
C17 N28 C39 124.0(6) . . ?
C9 N28 C17 120.3(5) . . ?
C9 N28 C39 110.7(7) . . ?
C28 N30 C8 111.4(4) . . ?
C28 N30 C56 121.5(4) . . ?
C56 N30 C8 121.2(4) . . ?
C45 N32 C39 111.6(7) . . ?
C45 N32 C49 122.1(6) . . ?
C49 N32 C39 125.0(7) . . ?
C37 N34 C19 112.2(7) . . ?
C37 N34 C49 123.1(6) . . ?
C19 N34 C49 124.7(7) . . ?
C11 N36 C43 115.5(6) . . ?
C30 N38 C12 112.5(4) . . ?
C30 N38 C65 120.7(4) . 7_657 ?
C65 N38 C12 123.6(5) 7_657 . ?
C67 N19 C17 122.6(5) . . ?
C67 N19 C19 110.8(7) . . ?
C17 N19 C19 122.4(7) . . ?
C67 N5 C33 111.9(7) . . ?
C67 N5 C91 123.5(6) . . ?
C91 N5 C33 124.5(7) . . ?
C60 N21 C32 117.0(5) . . ?
C71 N11 C33 121.6(6) 5_657 . ?
C37 N11 C33 111.7(7) . . ?
C37 N11 C71 119.6(5) . 5_657 ?
N1 C1 H1 111.4 . . ?
N1 C1 C26 103.7(4) . . ?
N14 C1 N1 114.9(4) . . ?
N14 C1 H1 111.4 . . ?
N14 C1 C26 103.3(4) . . ?
C26 C1 H1 111.4 . . ?
C92 N23 C26 112.5(4) . . ?
C92 N23 C27 122.8(4) . . ?
C27 N23 C26 123.5(4) . . ?
C76 N3 C64 121.7(4) . . ?
C76 N3 C57 118.8(5) . . ?
C57 N3 C64 119.3(4) . . ?
C12 N25 C100 123.6(4) . 7_657 ?
C44 N25 C12 113.3(4) . . ?
C44 N25 C100 121.9(4) . 7_657 ?
C56 N13 C74 123.3(4) . . ?
C68 N13 C56 122.1(4) . . ?
C68 N13 C74 112.9(4) . . ?
O12 C4 U3 58.5(2) . . ?
O12 C4 O14 119.6(4) . . ?
O12 C4 C22 119.6(4) . . ?
O14 C4 U3 61.1(2) . . ?
O14 C4 C22 120.9(4) . . ?
C22 C4 U3 176.0(3) . . ?
N8 C6 H6 112.0 . . ?
N8 C6 C8 103.1(3) . . ?
N12 C6 N8 113.3(4) . . ?
N12 C6 H6 112.0 . . ?
N12 C6 C8 103.9(4) . . ?
C8 C6 H6 112.0 . . ?
C102 N27 C7 112.6(4) . . ?
C102 N27 C65 122.2(4) . . ?
C7 N27 C65 122.9(4) . . ?
N16 C8 C6 103.1(4) . . ?
N16 C8 H8 111.9 . . ?
N30 C8 N16 113.9(4) . . ?
N30 C8 C6 103.6(4) . . ?
N30 C8 H8 111.9 . . ?
C6 C8 H8 111.9 . . ?
C51 N7 C63 118.6(6) . . ?
C51 N7 C89 120.8(5) . . ?
C89 N7 C63 120.5(5) . . ?
C24 C10 C20 119.5(4) . . ?
C84 C10 C20 121.8(4) . . ?
C84 C10 C24 118.5(4) . . ?
C68 N29 C100 122.4(4) . . ?
C68 N29 C7 111.5(4) . . ?
C100 N29 C7 122.4(4) . . ?
N38 C12 H12 111.8 . . ?
N38 C12 C16 102.8(4) . . ?
N25 C12 N38 115.0(4) . . ?
N25 C12 H12 111.8 . . ?
N25 C12 C16 102.9(4) . . ?
C16 C12 H12 111.8 . . ?
U2 O7 H7A 115.5 . . ?
U2 O7 H7B 117.2 . . ?
H7A O7 H7B 97.1 . . ?
C35 N15 C91 122.0(6) . 5_657 ?
C41 N15 C35 112.2(7) . . ?
C41 N15 C91 123.8(5) . 5_657 ?
C61 N31 C35 111.9(7) . . ?
C61 N31 C71 121.9(6) . . ?
C35 N31 C71 122.2(7) . . ?
C61 N2 C5 123.1(6) . . ?
C61 N2 C83 111.4(7) . . ?
C5 N2 C83 123.3(7) . . ?
C50 C14 C82 116.6(4) . . ?
C50 C14 C95 122.6(4) . . ?
C82 C14 C95 120.6(4) . . ?
N4 C16 C12 102.8(4) . . ?
N4 C16 H16 111.3 . . ?
N6 C16 N4 115.7(4) . . ?
N6 C16 C12 103.8(4) . . ?
N6 C16 H16 111.3 . . ?
C12 C16 H16 111.3 . . ?
C24 C18 H18 119.7 . . ?
C47 C18 H18 119.7 . . ?
C47 C18 C24 120.5(4) . . ?
O10 C20 C10 116.5(4) . . ?
O18 C20 O10 122.5(4) . . ?
O18 C20 C10 121.0(4) . . ?
C70 C22 C4 121.4(4) . . ?
C70 C22 C55 119.2(5) . . ?
C55 C22 C4 119.4(4) . . ?
C10 C24 H24 119.9 . . ?
C18 C24 C10 120.1(4) . . ?
C18 C24 H24 119.9 . . ?
N20 C26 C1 103.7(4) . . ?
N20 C26 N23 114.1(4) . . ?
N20 C26 H26 111.9 . . ?
C1 C26 H26 111.9 . . ?
N23 C26 C1 102.8(3) . . ?
N23 C26 H26 111.9 . . ?
O28 C28 N12 126.3(5) . . ?
O28 C28 N30 125.2(4) . . ?
N12 C28 N30 108.5(4) . . ?
N6 C30 N38 107.7(4) . . ?
O5 C30 N6 127.1(5) . . ?
O5 C30 N38 125.2(5) . . ?
N21 C32 H32 118.4 . . ?
N21 C32 C48 123.2(5) . . ?
C48 C32 H32 118.4 . . ?
C90 C34 H34 119.5 . . ?
C25 C34 H34 119.5 . . ?
C25 C34 C90 121.1(5) . . ?
C60 C36 H36 121.0 . . ?
C60 C36 C72 118.0(5) . . ?
C72 C36 H36 121.0 . . ?
C42 C38 H38 119.5 . . ?
C76 C38 H38 119.5 . . ?
C76 C38 C42 121.0(5) . . ?
O32 C40 N14 126.3(5) . . ?
O32 C40 N20 125.3(5) . . ?
N14 C40 N20 108.4(4) . . ?
C38 C42 C86 121.1(5) . . ?
C38 C42 C59 116.6(5) . . ?
C59 C42 C86 122.3(5) . . ?
O30 C44 N4 125.9(5) . . ?
O30 C44 N25 126.5(4) . . ?
N4 C44 N25 107.6(4) . . ?
C66 C46 H46 119.8 . . ?
C66 C46 C80 120.5(5) . . ?
C80 C46 H46 119.8 . . ?
C32 C48 H48 120.7 . . ?
C32 C48 C72 118.6(5) . . ?
C72 C48 H48 120.7 . . ?
C14 C50 H50 119.4 . . ?
C78 C50 C14 121.2(5) . . ?
C78 C50 H50 119.4 . . ?
N10 C52 H52 119.9 . . ?
N10 C52 C82 120.3(5) . . ?
C82 C52 H52 119.9 . . ?
N16 C54 N26 113.3(4) . . ?
N16 C54 H54A 108.9 . . ?
N16 C54 H54B 108.9 . . ?
N26 C54 H54A 108.9 . . ?
N26 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
N30 C56 H56A 108.9 . . ?
N30 C56 H56B 108.9 . . ?
N13 C56 N30 113.3(4) . . ?
N13 C56 H56A 108.9 . . ?
N13 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C88 C58 C72 120.9(5) . . ?
C88 C58 C79 117.7(5) . . ?
C79 C58 C72 121.5(5) . . ?
N21 C60 C36 124.1(5) . . ?
N21 C60 H60 118.0 . . ?
C36 C60 H60 118.0 . . ?
O9 C62 N8 125.6(5) . . ?
O9 C62 N16 126.3(5) . . ?
N16 C62 N8 108.1(4) . . ?
N3 C64 H64A 108.8 . . ?
N3 C64 H64B 108.8 . . ?
N3 C64 C25 113.8(4) . . ?
H64A C64 H64B 107.7 . . ?
C25 C64 H64A 108.8 . . ?
C25 C64 H64B 108.8 . . ?
C46 C66 H66 119.8 . . ?
C46 C66 C25 120.4(4) . . ?
C25 C66 H66 119.8 . . ?
O11 C68 N13 126.3(5) . . ?
O11 C68 N29 125.2(5) . . ?
N13 C68 N29 108.5(4) . . ?
C22 C70 H70 119.9 . . ?
C22 C70 C96 120.2(5) . . ?
C96 C70 H70 119.9 . . ?
C36 C72 C58 120.6(5) . . ?
C48 C72 C36 119.1(5) . . ?
C48 C72 C58 120.3(5) . . ?
N26 C74 H74 111.7 . . ?
N26 C74 C7 102.9(4) . . ?
N13 C74 N26 114.5(4) . . ?
N13 C74 H74 111.7 . . ?
N13 C74 C7 103.6(4) . . ?
C7 C74 H74 111.7 . . ?
N3 C76 C38 121.7(5) . . ?
N3 C76 H76 119.1 . . ?
C38 C76 H76 119.1 . . ?
N10 C78 C50 120.6(5) . . ?
N10 C78 H78 119.7 . . ?
C50 C78 H78 119.7 . . ?
C46 C80 C101 120.2(4) . . ?
C90 C80 C46 119.4(4) . . ?
C90 C80 C101 120.3(4) . . ?
C14 C82 H82 119.6 . . ?
C52 C82 C14 120.8(4) . . ?
C52 C82 H82 119.6 . . ?
C10 C84 H84 119.5 . . ?
C2 C84 C10 121.1(4) . . ?
C2 C84 H84 119.5 . . ?
C69 C86 C42 121.9(5) . . ?
C69 C86 C73 117.1(5) . . ?
C73 C86 C42 121.0(6) . . ?
C58 C88 H88 119.8 . . ?
C51 C88 C58 120.5(5) . . ?
C51 C88 H88 119.8 . . ?
C34 C90 H90 120.0 . . ?
C80 C90 C34 120.0(4) . . ?
C80 C90 H90 120.0 . . ?
N1 C92 N23 108.6(4) . . ?
O19 C92 N1 126.5(4) . . ?
O19 C92 N23 124.9(4) . . ?
N8 C94 N20 113.5(4) . . ?
N8 C94 H94A 108.9 . . ?
N8 C94 H94B 108.9 . . ?
N20 C94 H94A 108.9 . . ?
N20 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C70 C96 H96 120.1 . . ?
C70 C96 C29 119.9(5) . . ?
C29 C96 H96 120.1 . . ?
N10 C98 H98A 108.9 . . ?
N10 C98 H98B 108.9 . . ?
N10 C98 C47 113.6(4) . . ?
H98A C98 H98B 107.7 . . ?
C47 C98 H98A 108.9 . . ?
C47 C98 H98B 108.9 . . ?
N25 C100 N29 113.7(4) 7_657 . ?
N25 C100 H10A 108.8 7_657 . ?
N25 C100 H10B 108.8 7_657 . ?
N29 C100 H10A 108.8 . . ?
N29 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
O3 C102 N26 126.0(5) . . ?
O3 C102 N27 126.1(5) . . ?
N27 C102 N26 107.9(4) . . ?
N7 C51 C88 120.7(6) . . ?
N7 C51 H51 119.6 . . ?
C88 C51 H51 119.6 . . ?
C15 C13 H13 120.6 . . ?
C15 C13 C95 118.8(6) . . ?
C95 C13 H13 120.6 . . ?
C81 C53 H53 120.9 . . ?
C95 C53 H53 120.9 . . ?
C95 C53 C81 118.2(6) . . ?
N12 C27 H27A 108.9 . . ?
N12 C27 H27B 108.9 . . ?
N23 C27 N12 113.3(4) . . ?
N23 C27 H27A 108.9 . . ?
N23 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C22 C55 H55 119.7 . . ?
C31 C55 C22 120.6(5) . . ?
C31 C55 H55 119.7 . . ?
N27 C7 N29 114.2(4) . . ?
N27 C7 C74 103.8(4) . . ?
N27 C7 H7 111.6 . . ?
N29 C7 C74 103.3(4) . . ?
N29 C7 H7 111.6 . . ?
C74 C7 H7 111.6 . . ?
N3 C57 H57 119.2 . . ?
N3 C57 C59 121.7(6) . . ?
C59 C57 H57 119.2 . . ?
C96 C29 C63 119.7(6) . . ?
C31 C29 C96 120.1(5) . . ?
C31 C29 C63 120.1(5) . . ?
C42 C59 H59 120.0 . . ?
C57 C59 C42 120.1(5) . . ?
C57 C59 H59 120.0 . . ?
N18 C15 C13 124.7(6) . . ?
N18 C15 H15 117.7 . . ?
C13 C15 H15 117.7 . . ?
N2 C61 N31 109.2(6) . . ?
O29 C61 N31 124.1(9) . . ?
O29 C61 N2 126.7(8) . . ?
C55 C31 H31 120.0 . . ?
C29 C31 C55 120.0(5) . . ?
C29 C31 H31 120.0 . . ?
N7 C63 C29 108.4(4) . . ?
N7 C63 H63A 110.0 . . ?
N7 C63 H63B 110.0 . . ?
C29 C63 H63A 110.0 . . ?
C29 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
C84 C2 H2 119.9 . . ?
C84 C2 C47 120.3(4) . . ?
C47 C2 H2 119.9 . . ?
N38 C65 N27 113.0(4) 7_657 . ?
N38 C65 H65A 109.0 7_657 . ?
N38 C65 H65B 109.0 7_657 . ?
N27 C65 H65A 109.0 . . ?
N27 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
N5 C33 N11 113.9(6) . . ?
N5 C33 H33 111.6 . . ?
N5 C33 C19 103.9(6) . . ?
N11 C33 H33 111.6 . . ?
N11 C33 C19 103.8(6) . . ?
C19 C33 H33 111.6 . . ?
O21 C67 N19 124.8(7) . . ?
O21 C67 N5 125.8(8) . . ?
N5 C67 N19 109.4(5) . . ?
N28 C17 N19 113.2(5) . . ?
N28 C17 H17A 108.9 . . ?
N28 C17 H17B 108.9 . . ?
N19 C17 H17A 108.9 . . ?
N19 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C86 C69 H69 120.9 . . ?
C86 C69 C43 118.2(7) . . ?
C43 C69 H69 120.9 . . ?
N15 C35 H35 111.9 . . ?
N15 C35 C83 103.0(6) . . ?
N31 C35 N15 114.8(6) . . ?
N31 C35 H35 111.9 . . ?
N31 C35 C83 102.6(6) . . ?
C83 C35 H35 111.9 . . ?
N11 C71 N31 113.5(5) 5_657 . ?
N11 C71 H71A 108.9 5_657 . ?
N11 C71 H71B 108.9 5_657 . ?
N31 C71 H71A 108.9 . . ?
N31 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
N24 C9 N28 107.7(6) . . ?
O25 C9 N24 127.1(7) . . ?
O25 C9 N28 125.2(7) . . ?
C86 C73 H73 120.7 . . ?
C11 C73 C86 118.6(7) . . ?
C11 C73 H73 120.7 . . ?
N11 C37 N34 107.7(6) . . ?
O15 C37 N34 126.7(8) . . ?
O15 C37 N11 125.5(8) . . ?
N24 C75 H75A 108.4 . . ?
N24 C75 H75B 108.4 . . ?
H75A C75 H75B 107.5 . . ?
N9 C75 N24 115.5(5) . . ?
N9 C75 H75A 108.4 . . ?
N9 C75 H75B 108.4 . . ?
N34 C19 N19 113.1(6) . . ?
N34 C19 C33 103.0(6) . . ?
N34 C19 H19 112.6 . . ?
N19 C19 C33 102.0(6) . . ?
N19 C19 H19 112.6 . . ?
C33 C19 H19 112.6 . . ?
O13 C77 N35 126.0(7) . . ?
O13 C77 N9 126.8(7) . . ?
N9 C77 N35 107.2(6) . . ?
N28 C39 H39 111.4 . . ?
N28 C39 C21 104.3(6) . . ?
N32 C39 N28 113.4(6) . . ?
N32 C39 H39 111.4 . . ?
N32 C39 C21 104.4(6) . . ?
C21 C39 H39 111.4 . . ?
C58 C79 H79 120.2 . . ?
C89 C79 C58 119.6(6) . . ?
C89 C79 H79 120.2 . . ?
N2 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N35 C5 N2 113.2(5) . . ?
N35 C5 H5A 108.9 . . ?
N35 C5 H5B 108.9 . . ?
N18 C81 C53 125.8(7) . . ?
N18 C81 H81 117.1 . . ?
C53 C81 H81 117.1 . . ?
O31 C41 N15 124.8(8) . . ?
O31 C41 N33 126.3(8) . . ?
N33 C41 N15 108.9(6) . . ?
N2 C83 C35 104.0(7) . . ?
N2 C83 H83 111.9 . . ?
N2 C83 N33 112.9(6) . . ?
C35 C83 H83 111.9 . . ?
N33 C83 C35 103.6(6) . . ?
N33 C83 H83 111.9 . . ?
N22 C21 N24 116.9(6) . . ?
N22 C21 C39 102.9(6) . . ?
N22 C21 H21 111.1 . . ?
N24 C21 C39 103.2(6) . . ?
N24 C21 H21 111.1 . . ?
C39 C21 H21 111.1 . . ?
H85A C85 H85B 107.4 . . ?
N33 C85 H85A 108.3 . . ?
N33 C85 H85B 108.3 . . ?
N33 C85 N17 115.9(6) . . ?
N17 C85 H85A 108.3 . . ?
N17 C85 H85B 108.3 . . ?
N36 C43 C69 125.0(8) . . ?
N36 C43 H43 117.5 . . ?
C69 C43 H43 117.5 . . ?
O2 C87 N17 125.4(9) . . ?
O2 C87 N37 126.3(9) . . ?
N37 C87 N17 108.3(6) . . ?
N36 C11 C73 125.4(7) . . ?
N36 C11 H11 117.3 . . ?
C73 C11 H11 117.3 . . ?
N7 C89 C79 120.7(5) . . ?
N7 C89 H89 119.7 . . ?
C79 C89 H89 119.7 . . ?
N32 C45 N22 108.5(6) . . ?
O27 C45 N22 125.4(8) . . ?
O27 C45 N32 126.0(8) . . ?
N5 C91 N15 115.4(6) . 5_657 ?
N5 C91 H91A 108.4 . . ?
N5 C91 H91B 108.4 . . ?
N15 C91 H91A 108.4 5_657 . ?
N15 C91 H91B 108.4 5_657 . ?
H91A C91 H91B 107.5 . . ?
N22 C23 H23A 108.8 . . ?
N22 C23 H23B 108.8 . . ?
N22 C23 N37 113.8(6) . . ?
H23A C23 H23B 107.7 . . ?
N37 C23 H23A 108.8 . . ?
N37 C23 H23B 108.8 . . ?
C41 N33 C83 111.1(7) . . ?
C41 N33 C85 120.9(6) . . ?
C85 N33 C83 122.6(7) . . ?
C87 N17 C85 121.7(6) . . ?
C87 N17 C99 112.7(7) . . ?
C99 N17 C85 121.0(7) . . ?
C77 N35 C5 122.5(6) . . ?
C77 N35 C99 112.7(7) . . ?
C5 N35 C99 122.3(7) . . ?
C75 N9 C93 124.0(7) . . ?
C77 N9 C75 122.0(6) . . ?
C77 N9 C93 113.5(7) . . ?
C87 N37 C23 121.6(6) . . ?
C87 N37 C93 112.4(8) . . ?
C23 N37 C93 123.0(7) . . ?
N9 C93 N37 114.9(6) . . ?
N9 C93 H93 111.7 . . ?
N9 C93 C99 102.7(6) . . ?
N37 C93 H93 111.7 . . ?
N37 C93 C99 103.7(6) . . ?
C99 C93 H93 111.7 . . ?
C18 C47 C98 120.5(5) . . ?
C18 C47 C2 119.5(4) . . ?
C2 C47 C98 119.8(5) . . ?
C13 C95 C14 120.7(5) . . ?
C53 C95 C14 122.1(5) . . ?
C53 C95 C13 117.1(5) . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
N6 C3 N1 114.7(4) . . ?
N6 C3 H3A 108.6 . . ?
N6 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
N4 C97 H97A 108.7 . . ?
N4 C97 H97B 108.7 . . ?
N14 C97 N4 114.3(4) . . ?
N14 C97 H97A 108.7 . . ?
N14 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
N32 C49 N34 113.5(6) . . ?
N32 C49 H49A 108.9 . . ?
N32 C49 H49B 108.9 . . ?
N34 C49 H49A 108.9 . . ?
N34 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
N17 C99 C93 102.4(6) . . ?
N17 C99 H99 111.7 . . ?
N35 C99 N17 114.9(7) . . ?
N35 C99 C93 103.8(6) . . ?
N35 C99 H99 111.7 . . ?
C93 C99 H99 111.7 . . ?
C34 C25 C64 121.6(5) . . ?
C34 C25 C66 118.6(4) . . ?
C66 C25 C64 119.6(4) . . ?
O6 C101 C80 116.7(4) . . ?
O17 C101 O6 123.4(5) . . ?
O17 C101 C80 119.9(4) . . ?
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 U2 3.7206(6) . ?
U1 O4 1.771(3) . ?
U1 O6 2.399(3) . ?
U1 O8 2.278(3) . ?
U1 O16 2.345(3) . ?
U1 O18 2.436(3) . ?
U1 O22 1.781(3) . ?
U1 O26 2.467(3) . ?
U3 U2 3.7051(4) . ?
U3 O8 2.236(3) . ?
U3 O10 2.349(3) . ?
U3 O12 2.476(3) . ?
U3 O14 2.533(3) . ?
U3 O20 1.781(4) . ?
U3 O24 1.771(4) . ?
U3 O33 2.322(3) . ?
U3 C4 2.889(4) . ?
U2 O1 1.782(5) . ?
U2 O8 2.278(3) . ?
U2 O16 2.295(3) . ?
U2 O33 2.322(4) . ?
U2 O21 2.506(3) . ?
U2 O23 1.809(5) . ?
U2 O7 2.499(4) . ?
O6 C101 1.277(6) . ?
O10 C20 1.285(5) . ?
O12 C4 1.261(5) . ?
O14 C4 1.274(5) . ?
O18 C20 1.243(5) . ?
O26 H26A 0.8505 . ?
O26 H26B 0.8508 . ?
O28 C28 1.219(6) . ?
O30 C44 1.229(6) . ?
O32 C40 1.221(6) . ?
N1 C1 1.453(6) . ?
N1 C92 1.362(6) . ?
N1 C3 1.442(6) . ?
O17 C101 1.238(6) . ?
N4 C16 1.446(6) . ?
N4 C44 1.360(6) . ?
N4 C97 1.445(6) . ?
N6 C16 1.435(6) . ?
N6 C30 1.367(6) . ?
N6 C3 1.439(6) . ?
O9 C62 1.223(6) . ?
N8 C6 1.456(6) . ?
N8 C62 1.364(6) . ?
N8 C94 1.442(6) . ?
O19 C92 1.223(5) . ?
N10 C52 1.347(6) . ?
N10 C78 1.343(6) . ?
N10 C98 1.489(6) . ?
N12 C6 1.448(6) . ?
N12 C28 1.368(6) . ?
N12 C27 1.445(6) . ?
O5 C30 1.215(6) . ?
O21 C67 1.245(7) . ?
N14 C1 1.440(6) . ?
N14 C40 1.366(6) . ?
N14 C97 1.444(6) . ?
N16 C8 1.455(6) . ?
N16 C54 1.441(6) . ?
N16 C62 1.363(7) . ?
N18 C15 1.310(9) . ?
N18 C81 1.311(9) . ?
O11 C68 1.219(6) . ?
N20 C26 1.451(6) . ?
N20 C40 1.376(6) . ?
N20 C94 1.446(6) . ?
N22 C21 1.444(9) . ?
N22 C45 1.374(10) . ?
N22 C23 1.428(11) . ?
N24 C9 1.364(9) . ?
N24 C75 1.439(10) . ?
N24 C21 1.445(8) . ?
O3 C102 1.227(6) . ?
N26 C54 1.451(6) . ?
N26 C74 1.448(6) . ?
N26 C102 1.374(6) . ?
N28 C17 1.438(10) . ?
N28 C9 1.386(9) . ?
N28 C39 1.467(9) . ?
N30 C8 1.453(6) . ?
N30 C28 1.384(6) . ?
N30 C56 1.437(6) . ?
N32 C39 1.455(8) . ?
N32 C45 1.348(10) . ?
N32 C49 1.408(10) . ?
N34 C37 1.367(10) . ?
N34 C19 1.440(9) . ?
N34 C49 1.458(11) . ?
O25 C9 1.216(7) . ?
N36 C43 1.317(10) . ?
N36 C11 1.300(10) . ?
N38 C12 1.446(6) . ?
N38 C30 1.389(7) . ?
N38 C65 1.430(6) 7_657 ?
N19 C67 1.348(10) . ?
N19 C17 1.445(10) . ?
N19 C19 1.478(7) . ?
N5 C33 1.442(8) . ?
N5 C67 1.341(9) . ?
N5 C91 1.403(11) . ?
N21 C32 1.342(7) . ?
N21 C60 1.327(8) . ?
N11 C33 1.450(8) . ?
N11 C71 1.435(10) 5_657 ?
N11 C37 1.361(10) . ?
C1 H1 0.9900 . ?
C1 C26 1.546(6) . ?
N23 C26 1.458(6) . ?
N23 C92 1.365(6) . ?
N23 C27 1.439(6) . ?
N3 C64 1.493(6) . ?
N3 C76 1.334(6) . ?
N3 C57 1.339(7) . ?
N25 C12 1.438(6) . ?
N25 C44 1.369(6) . ?
N25 C100 1.440(6) 7_657 ?
N13 C56 1.434(6) . ?
N13 C68 1.361(6) . ?
N13 C74 1.436(6) . ?
C4 C22 1.490(6) . ?
C6 H6 0.9900 . ?
C6 C8 1.545(6) . ?
N27 C102 1.362(7) . ?
N27 C7 1.440(7) . ?
N27 C65 1.455(6) . ?
O13 C77 1.211(8) . ?
C8 H8 0.9900 . ?
N7 C51 1.326(7) . ?
N7 C63 1.504(7) . ?
N7 C89 1.348(9) . ?
C10 C20 1.474(6) . ?
C10 C24 1.398(6) . ?
C10 C84 1.396(6) . ?
N29 C68 1.373(6) . ?
N29 C100 1.448(6) . ?
N29 C7 1.461(6) . ?
C12 H12 0.9900 . ?
C12 C16 1.560(7) . ?
O27 C45 1.231(8) . ?
O7 H7A 1.0079 . ?
O7 H7B 1.0247 . ?
N15 C35 1.442(8) . ?
N15 C41 1.374(10) . ?
N15 C91 1.467(10) 5_657 ?
N31 C61 1.373(10) . ?
N31 C35 1.427(9) . ?
N31 C71 1.450(10) . ?
N2 C61 1.335(11) . ?
N2 C5 1.440(11) . ?
N2 C83 1.446(8) . ?
C14 C50 1.381(7) . ?
C14 C82 1.398(7) . ?
C14 C95 1.485(7) . ?
C16 H16 0.9900 . ?
C18 H18 0.9400 . ?
C18 C24 1.387(6) . ?
C18 C47 1.386(7) . ?
C22 C70 1.381(6) . ?
C22 C55 1.400(7) . ?
C24 H24 0.9400 . ?
C26 H26 0.9900 . ?
C32 H32 0.9400 . ?
C32 C48 1.374(8) . ?
C34 H34 0.9400 . ?
C34 C90 1.387(7) . ?
C34 C25 1.386(7) . ?
C36 H36 0.9400 . ?
C36 C60 1.371(8) . ?
C36 C72 1.383(7) . ?
C38 H38 0.9400 . ?
C38 C42 1.379(7) . ?
C38 C76 1.363(7) . ?
O29 C61 1.243(8) . ?
C42 C86 1.483(7) . ?
C42 C59 1.388(8) . ?
C46 H46 0.9400 . ?
C46 C66 1.377(7) . ?
C46 C80 1.395(6) . ?
C48 H48 0.9400 . ?
C48 C72 1.377(7) . ?
O15 C37 1.210(7) . ?
O31 C41 1.226(8) . ?
C50 H50 0.9400 . ?
C50 C78 1.362(7) . ?
C52 H52 0.9400 . ?
C52 C82 1.367(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C58 C72 1.491(7) . ?
C58 C88 1.377(8) . ?
C58 C79 1.404(8) . ?
C60 H60 0.9400 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 C25 1.510(6) . ?
C66 H66 0.9400 . ?
C66 C25 1.398(7) . ?
C70 H70 0.9400 . ?
C70 C96 1.382(7) . ?
C74 H74 0.9900 . ?
C74 C7 1.545(7) . ?
C76 H76 0.9400 . ?
C78 H78 0.9400 . ?
C80 C90 1.381(6) . ?
C80 C101 1.504(6) . ?
C82 H82 0.9400 . ?
C84 H84 0.9400 . ?
C84 C2 1.373(6) . ?
C86 C69 1.375(9) . ?
C86 C73 1.390(8) . ?
C88 H88 0.9400 . ?
C88 C51 1.375(8) . ?
C90 H90 0.9400 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C96 H96 0.9400 . ?
C96 C29 1.397(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 C47 1.519(6) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C51 H51 0.9400 . ?
C13 H13 0.9400 . ?
C13 C15 1.392(8) . ?
C13 C95 1.396(7) . ?
C53 H53 0.9400 . ?
C53 C81 1.396(8) . ?
C53 C95 1.366(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C55 H55 0.9400 . ?
C55 C31 1.376(8) . ?
C7 H7 0.9900 . ?
C57 H57 0.9400 . ?
C57 C59 1.376(8) . ?
C29 C31 1.371(8) . ?
C29 C63 1.526(7) . ?
C59 H59 0.9400 . ?
C15 H15 0.9400 . ?
O2 C87 1.230(8) . ?
C31 H31 0.9400 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C2 H2 0.9400 . ?
C2 C47 1.387(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C33 H33 0.9900 . ?
C33 C19 1.517(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C69 H69 0.9400 . ?
C69 C43 1.397(9) . ?
C35 H35 0.9900 . ?
C35 C83 1.537(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C73 H73 0.9400 . ?
C73 C11 1.383(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 N9 1.431(10) . ?
C19 H19 0.9900 . ?
C77 N35 1.384(9) . ?
C77 N9 1.358(9) . ?
C39 H39 0.9900 . ?
C39 C21 1.526(12) . ?
C79 H79 0.9400 . ?
C79 C89 1.368(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 N35 1.435(10) . ?
C81 H81 0.9400 . ?
C41 N33 1.351(10) . ?
C83 H83 0.9900 . ?
C83 N33 1.462(8) . ?
C21 H21 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 N33 1.438(12) . ?
C85 N17 1.459(11) . ?
C43 H43 0.9400 . ?
C87 N17 1.374(10) . ?
C87 N37 1.344(11) . ?
C11 H11 0.9400 . ?
C89 H89 0.9400 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 N37 1.454(11) . ?
N17 C99 1.457(9) . ?
N35 C99 1.437(9) . ?
N9 C93 1.453(9) . ?
N37 C93 1.465(9) . ?
C93 H93 0.9900 . ?
C93 C99 1.543(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C99 H99 0.9900 . ?
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 O6 C101 O17 5.9(8) . . . . ?
U1 O6 C101 C80 -175.7(3) . . . . ?
U1 O18 C20 O10 -32.3(7) . . . . ?
U1 O18 C20 C10 150.2(3) . . . . ?
U3 O10 C20 O18 -28.9(6) . . . . ?
U3 O10 C20 C10 148.8(3) . . . . ?
U3 O12 C4 O14 2.9(5) . . . . ?
U3 O12 C4 C22 -176.0(4) . . . . ?
U3 O14 C4 O12 -2.9(5) . . . . ?
U3 O14 C4 C22 176.0(4) . . . . ?
U2 O21 C67 N19 90.2(7) . . . . ?
U2 O21 C67 N5 -89.9(7) . . . . ?
O12 C4 C22 C70 -178.0(5) . . . . ?
O12 C4 C22 C55 3.7(7) . . . . ?
O14 C4 C22 C70 3.1(7) . . . . ?
O14 C4 C22 C55 -175.2(5) . . . . ?
N1 C1 C26 N20 -116.5(4) . . . . ?
N1 C1 C26 N23 2.6(4) . . . . ?
N8 C6 C8 N16 -2.4(4) . . . . ?
N8 C6 C8 N30 116.5(4) . . . . ?
N10 C52 C82 C14 0.2(8) . . . . ?
N10 C98 C47 C18 107.2(5) . . . . ?
N10 C98 C47 C2 -77.3(6) . . . . ?
N12 C6 C8 N16 -120.9(4) . . . . ?
N12 C6 C8 N30 -1.9(4) . . . . ?
N14 C1 C26 N20 3.7(4) . . . . ?
N14 C1 C26 N23 122.8(4) . . . . ?
N22 C23 N37 C87 111.1(8) . . . . ?
N22 C23 N37 C93 -90.0(9) . . . . ?
N24 C75 N9 C77 -111.8(7) . . . . ?
N24 C75 N9 C93 77.8(8) . . . . ?
N26 C74 C7 N27 -0.6(5) . . . . ?
N26 C74 C7 N29 118.9(4) . . . . ?
N28 C39 C21 N22 118.6(5) . . . . ?
N28 C39 C21 N24 -3.4(7) . . . . ?
N32 C39 C21 N22 -0.7(6) . . . . ?
N32 C39 C21 N24 -122.7(5) . . . . ?
N38 C12 C16 N4 -118.0(4) . . . . ?
N38 C12 C16 N6 2.9(5) . . . . ?
N5 C33 C19 N34 130.4(5) . . . . ?
N5 C33 C19 N19 12.9(6) . . . . ?
N21 C32 C48 C72 -0.3(9) . . . . ?
N11 C33 C19 N34 10.9(6) . . . . ?
N11 C33 C19 N19 -106.5(5) . . . . ?
C1 N1 C92 O19 -172.6(4) . . . . ?
C1 N1 C92 N23 5.5(5) . . . . ?
C1 N1 C3 N6 -84.6(5) . . . . ?
C1 N14 C40 O32 176.9(4) . . . . ?
C1 N14 C40 N20 -2.1(5) . . . . ?
C1 N14 C97 N4 84.1(5) . . . . ?
N3 C64 C25 C34 83.8(6) . . . . ?
N3 C64 C25 C66 -101.5(5) . . . . ?
N3 C57 C59 C42 -2.3(12) . . . . ?
N25 C12 C16 N4 1.8(4) . . . . ?
N25 C12 C16 N6 122.7(4) . . . . ?
N13 C74 C7 N27 -120.1(4) . . . . ?
N13 C74 C7 N29 -0.6(5) . . . . ?
C4 C22 C70 C96 178.8(5) . . . . ?
C4 C22 C55 C31 -179.9(5) . . . . ?
C6 N8 C62 O9 175.0(5) . . . . ?
C6 N8 C62 N16 -5.4(6) . . . . ?
C6 N8 C94 N20 79.1(5) . . . . ?
C6 N12 C28 O28 -174.0(4) . . . . ?
C6 N12 C28 N30 6.8(5) . . . . ?
C6 N12 C27 N23 -86.6(5) . . . . ?
O13 C77 N35 C5 -12.6(11) . . . . ?
O13 C77 N35 C99 -175.3(6) . . . . ?
O13 C77 N9 C75 2.6(10) . . . . ?
O13 C77 N9 C93 174.0(6) . . . . ?
C8 N16 C54 N26 -80.4(6) . . . . ?
C8 N16 C62 O9 -176.8(5) . . . . ?
C8 N16 C62 N8 3.6(6) . . . . ?
C8 N30 C28 O28 172.7(5) . . . . ?
C8 N30 C28 N12 -8.2(5) . . . . ?
C8 N30 C56 N13 87.0(6) . . . . ?
C10 C84 C2 C47 -0.6(7) . . . . ?
C12 N38 C30 N6 3.2(5) . . . . ?
C12 N38 C30 O5 -174.7(5) . . . . ?
C12 N25 C44 O30 176.5(5) . . . . ?
C12 N25 C44 N4 -3.6(5) . . . . ?
N15 C35 C83 N2 127.3(5) . . . . ?
N15 C35 C83 N33 9.0(7) . . . . ?
N15 C41 N33 C83 8.6(8) . . . . ?
N15 C41 N33 C85 163.4(7) . . . . ?
N31 C35 C83 N2 7.8(6) . . . . ?
N31 C35 C83 N33 -110.4(5) . . . . ?
N2 C5 N35 C77 118.5(7) . . . . ?
N2 C5 N35 C99 -80.5(9) . . . . ?
N2 C83 N33 C41 -123.0(8) . . . . ?
N2 C83 N33 C85 82.7(9) . . . . ?
C14 C50 C78 N10 -0.6(9) . . . . ?
C16 N4 C44 O30 -175.2(4) . . . . ?
C16 N4 C44 N25 4.9(5) . . . . ?
C16 N4 C97 N14 -84.8(5) . . . . ?
C16 N6 C30 O5 176.8(5) . . . . ?
C16 N6 C30 N38 -1.1(5) . . . . ?
C16 N6 C3 N1 83.5(6) . . . . ?
C20 C10 C24 C18 -174.0(4) . . . . ?
C20 C10 C84 C2 174.7(4) . . . . ?
C22 C70 C96 C29 2.4(9) . . . . ?
C22 C55 C31 C29 -0.3(9) . . . . ?
C24 C10 C20 O10 154.8(4) . . . . ?
C24 C10 C20 O18 -27.4(6) . . . . ?
C24 C10 C84 C2 -0.2(7) . . . . ?
C24 C18 C47 C98 175.9(4) . . . . ?
C24 C18 C47 C2 0.3(7) . . . . ?
C26 N20 C40 O32 -174.2(4) . . . . ?
C26 N20 C40 N14 4.7(5) . . . . ?
C26 N20 C94 N8 -85.6(5) . . . . ?
C26 N23 C92 N1 -3.6(5) . . . . ?
C26 N23 C92 O19 174.5(4) . . . . ?
C26 N23 C27 N12 78.1(5) . . . . ?
C28 N12 C6 N8 -114.1(4) . . . . ?
C28 N12 C6 C8 -2.9(5) . . . . ?
C28 N12 C27 N23 121.8(4) . . . . ?
C28 N30 C8 N16 117.4(4) . . . . ?
C28 N30 C8 C6 6.1(5) . . . . ?
C28 N30 C56 N13 -122.3(5) . . . . ?
C30 N6 C16 N4 110.6(5) . . . . ?
C30 N6 C16 C12 -1.3(5) . . . . ?
C30 N6 C3 N1 -108.0(5) . . . . ?
C30 N38 C12 N25 -114.9(5) . . . . ?
C30 N38 C12 C16 -3.8(5) . . . . ?
C32 N21 C60 C36 1.8(9) . . . . ?
C32 C48 C72 C36 -0.7(9) . . . . ?
C32 C48 C72 C58 179.4(5) . . . . ?
C38 C42 C86 C69 20.0(9) . . . . ?
C38 C42 C86 C73 -158.7(6) . . . . ?
C38 C42 C59 C57 4.0(10) . . . . ?
C40 N14 C1 N1 111.1(4) . . . . ?
C40 N14 C1 C26 -1.2(5) . . . . ?
C40 N14 C97 N4 -106.2(5) . . . . ?
C40 N20 C26 C1 -5.3(5) . . . . ?
C40 N20 C26 N23 -116.3(4) . . . . ?
C40 N20 C94 N8 120.1(4) . . . . ?
C42 C38 C76 N3 0.9(9) . . . . ?
C42 C86 C69 C43 -176.2(6) . . . . ?
C42 C86 C73 C11 176.2(6) . . . . ?
C44 N4 C16 N6 -116.5(4) . . . . ?
C44 N4 C16 C12 -4.1(5) . . . . ?
C44 N4 C97 N14 114.6(5) . . . . ?
C44 N25 C12 N38 112.0(5) . . . . ?
C44 N25 C12 C16 1.0(5) . . . . ?
C46 C66 C25 C34 -0.4(7) . . . . ?
C46 C66 C25 C64 -175.3(5) . . . . ?
C46 C80 C90 C34 -0.4(7) . . . . ?
C46 C80 C101 O6 -176.3(5) . . . . ?
C46 C80 C101 O17 2.2(8) . . . . ?
O31 C41 N33 C83 -171.1(7) . . . . ?
O31 C41 N33 C85 -16.3(12) . . . . ?
C50 C14 C82 C52 -2.9(8) . . . . ?
C50 C14 C95 C13 22.3(8) . . . . ?
C50 C14 C95 C53 -160.4(6) . . . . ?
C52 N10 C78 C50 -2.3(8) . . . . ?
C52 N10 C98 C47 -55.1(7) . . . . ?
C54 N16 C8 N30 82.4(6) . . . . ?
C54 N16 C8 C6 -166.1(4) . . . . ?
C54 N16 C62 O9 -11.5(8) . . . . ?
C54 N16 C62 N8 168.8(5) . . . . ?
C54 N26 C74 N13 -87.6(5) . . . . ?
C54 N26 C74 C7 160.8(4) . . . . ?
C54 N26 C102 O3 17.3(8) . . . . ?
C54 N26 C102 N27 -162.7(5) . . . . ?
C56 N30 C8 N16 -89.3(5) . . . . ?
C56 N30 C8 C6 159.4(4) . . . . ?
C56 N30 C28 O28 19.5(7) . . . . ?
C56 N30 C28 N12 -161.4(4) . . . . ?
C56 N13 C68 O11 -10.2(8) . . . . ?
C56 N13 C68 N29 169.9(4) . . . . ?
C56 N13 C74 N26 81.2(6) . . . . ?
C56 N13 C74 C7 -167.5(4) . . . . ?
C58 C88 C51 N7 -0.6(9) . . . . ?
C58 C79 C89 N7 -0.9(10) . . . . ?
C60 N21 C32 C48 -0.2(9) . . . . ?
C60 C36 C72 C48 2.2(9) . . . . ?
C60 C36 C72 C58 -178.0(6) . . . . ?
C62 N8 C6 N12 116.5(4) . . . . ?
C62 N8 C6 C8 4.9(5) . . . . ?
C62 N8 C94 N20 -123.8(5) . . . . ?
C62 N16 C8 N30 -112.1(5) . . . . ?
C62 N16 C8 C6 -0.6(5) . . . . ?
C62 N16 C54 N26 115.7(5) . . . . ?
C64 N3 C76 C38 -174.0(5) . . . . ?
C64 N3 C57 C59 174.9(7) . . . . ?
C66 C46 C80 C90 1.4(8) . . . . ?
C66 C46 C80 C101 178.2(5) . . . . ?
C68 N13 C56 N30 115.9(5) . . . . ?
C68 N13 C74 N26 -113.5(5) . . . . ?
C68 N13 C74 C7 -2.3(6) . . . . ?
C68 N29 C100 N25 -118.9(5) . . . 7_657 ?
C68 N29 C7 N27 115.4(5) . . . . ?
C68 N29 C7 C74 3.3(5) . . . . ?
C70 C22 C55 C31 1.7(9) . . . . ?
C70 C96 C29 C31 -1.0(9) . . . . ?
C70 C96 C29 C63 -178.2(5) . . . . ?
C72 C36 C60 N21 -2.8(10) . . . . ?
C72 C58 C88 C51 177.9(5) . . . . ?
C72 C58 C79 C89 -177.2(6) . . . . ?
C74 N26 C54 N16 86.6(6) . . . . ?
C74 N26 C102 O3 174.5(5) . . . . ?
C74 N26 C102 N27 -5.6(6) . . . . ?
C74 N13 C56 N30 -80.1(6) . . . . ?
C74 N13 C68 O11 -175.7(5) . . . . ?
C74 N13 C68 N29 4.5(6) . . . . ?
C76 N3 C64 C25 -57.4(7) . . . . ?
C76 N3 C57 C59 -0.3(10) . . . . ?
C76 C38 C42 C86 174.4(5) . . . . ?
C76 C38 C42 C59 -3.3(9) . . . . ?
C78 N10 C52 C82 2.5(8) . . . . ?
C78 N10 C98 C47 129.8(5) . . . . ?
C80 C46 C66 C25 -1.0(8) . . . . ?
C82 C14 C50 C78 3.1(8) . . . . ?
C82 C14 C95 C13 -153.1(6) . . . . ?
C82 C14 C95 C53 24.2(8) . . . . ?
C84 C10 C20 O10 -20.0(6) . . . . ?
C84 C10 C20 O18 157.7(4) . . . . ?
C84 C10 C24 C18 1.0(7) . . . . ?
C84 C2 C47 C18 0.5(7) . . . . ?
C84 C2 C47 C98 -175.1(4) . . . . ?
C86 C42 C59 C57 -173.7(7) . . . . ?
C86 C69 C43 N36 -0.5(12) . . . . ?
C86 C73 C11 N36 0.5(11) . . . . ?
C88 C58 C72 C36 137.5(6) . . . . ?
C88 C58 C72 C48 -42.7(8) . . . . ?
C88 C58 C79 C89 1.9(9) . . . . ?
C90 C34 C25 C64 176.2(5) . . . . ?
C90 C34 C25 C66 1.5(7) . . . . ?
C90 C80 C101 O6 0.5(7) . . . . ?
C90 C80 C101 O17 179.0(5) . . . . ?
C92 N1 C1 N14 -117.1(4) . . . . ?
C92 N1 C1 C26 -5.0(5) . . . . ?
C92 N1 C3 N6 113.3(5) . . . . ?
C92 N23 C26 N20 112.0(4) . . . . ?
C92 N23 C26 C1 0.5(5) . . . . ?
C92 N23 C27 N12 -115.3(5) . . . . ?
C94 N8 C6 N12 -84.3(5) . . . . ?
C94 N8 C6 C8 164.1(4) . . . . ?
C94 N8 C62 O9 16.1(8) . . . . ?
C94 N8 C62 N16 -164.3(4) . . . . ?
C94 N20 C26 C1 -161.5(4) . . . . ?
C94 N20 C26 N23 87.4(5) . . . . ?
C94 N20 C40 O32 -17.2(7) . . . . ?
C94 N20 C40 N14 161.8(4) . . . . ?
C96 C29 C31 C55 -0.1(9) . . . . ?
C96 C29 C63 N7 98.2(6) . . . . ?
C98 N10 C52 C82 -172.6(5) . . . . ?
C98 N10 C78 C50 172.9(5) . . . . ?
C100 N25 C12 N38 -80.5(6) 7_657 . . . ?
C100 N25 C12 C16 168.4(4) 7_657 . . . ?
C100 N25 C44 O30 8.8(8) 7_657 . . . ?
C100 N25 C44 N4 -171.3(4) 7_657 . . . ?
C100 N29 C68 O11 16.5(8) . . . . ?
C100 N29 C68 N13 -163.6(4) . . . . ?
C100 N29 C7 N27 -85.9(5) . . . . ?
C100 N29 C7 C74 162.1(4) . . . . ?
C102 N26 C54 N16 -118.4(5) . . . . ?
C102 N26 C74 N13 115.4(5) . . . . ?
C102 N26 C74 C7 3.7(5) . . . . ?
C102 N27 C7 N29 -114.5(5) . . . . ?
C102 N27 C7 C74 -2.8(5) . . . . ?
C102 N27 C65 N38 117.1(5) . . . 7_657 ?
C51 N7 C63 C29 90.4(7) . . . . ?
C51 N7 C89 C79 -1.0(9) . . . . ?
C27 N12 C6 N8 92.0(5) . . . . ?
C27 N12 C6 C8 -156.8(4) . . . . ?
C27 N12 C28 O28 -20.0(7) . . . . ?
C27 N12 C28 N30 160.9(4) . . . . ?
C27 N23 C26 N20 -80.1(5) . . . . ?
C27 N23 C26 C1 168.3(4) . . . . ?
C27 N23 C92 N1 -171.6(4) . . . . ?
C27 N23 C92 O19 6.6(7) . . . . ?
C55 C22 C70 C96 -2.8(8) . . . . ?
C7 N27 C102 O3 -174.9(5) . . . . ?
C7 N27 C102 N26 5.2(6) . . . . ?
C7 N27 C65 N38 -81.5(6) . . . 7_657 ?
C7 N29 C68 O11 175.2(5) . . . . ?
C7 N29 C68 N13 -4.9(6) . . . . ?
C7 N29 C100 N25 84.7(6) . . . 7_657 ?
C57 N3 C64 C25 127.6(6) . . . . ?
C57 N3 C76 C38 1.0(9) . . . . ?
C59 C42 C86 C69 -162.4(7) . . . . ?
C59 C42 C86 C73 18.9(9) . . . . ?
C15 N18 C81 C53 -0.8(12) . . . . ?
C15 C13 C95 C14 175.9(6) . . . . ?
C15 C13 C95 C53 -1.5(9) . . . . ?
O2 C87 N17 C85 15.3(12) . . . . ?
O2 C87 N17 C99 171.6(7) . . . . ?
O2 C87 N37 C23 -11.9(12) . . . . ?
O2 C87 N37 C93 -172.8(7) . . . . ?
C61 N31 C35 N15 -120.6(7) . . . . ?
C61 N31 C35 C83 -9.7(7) . . . . ?
C61 N31 C71 N11 127.1(6) . . . 5_657 ?
C61 N2 C5 N35 -113.3(7) . . . . ?
C61 N2 C83 C35 -3.8(7) . . . . ?
C61 N2 C83 N33 107.9(8) . . . . ?
C31 C29 C63 N7 -79.0(8) . . . . ?
C63 N7 C51 C88 -175.2(5) . . . . ?
C63 N7 C89 C79 175.9(5) . . . . ?
C63 C29 C31 C55 177.1(6) . . . . ?
C65 N38 C12 N25 85.5(6) 7_657 . . . ?
C65 N38 C12 C16 -163.5(4) 7_657 . . . ?
C65 N38 C30 N6 163.5(4) 7_657 . . . ?
C65 N38 C30 O5 -14.4(8) 7_657 . . . ?
C65 N27 C102 O3 -11.7(9) . . . . ?
C65 N27 C102 N26 168.4(5) . . . . ?
C65 N27 C7 N29 82.4(6) . . . . ?
C65 N27 C7 C74 -165.8(4) . . . . ?
C33 N5 C67 O21 -180.0(5) . . . . ?
C33 N5 C67 N19 -0.1(7) . . . . ?
C33 N5 C91 N15 74.5(9) . . . 5_657 ?
C33 N11 C37 N34 -1.2(7) . . . . ?
C33 N11 C37 O15 179.7(5) . . . . ?
C67 N19 C17 N28 124.0(6) . . . . ?
C67 N19 C19 N34 -124.0(7) . . . . ?
C67 N19 C19 C33 -14.0(7) . . . . ?
C67 N5 C33 N11 103.6(8) . . . . ?
C67 N5 C33 C19 -8.7(7) . . . . ?
C67 N5 C91 N15 -109.0(7) . . . 5_657 ?
C17 N28 C9 N24 -164.6(6) . . . . ?
C17 N28 C9 O25 14.8(10) . . . . ?
C17 N28 C39 N32 -84.8(8) . . . . ?
C17 N28 C39 C21 162.3(6) . . . . ?
C17 N19 C67 O21 -13.4(9) . . . . ?
C17 N19 C67 N5 166.7(6) . . . . ?
C17 N19 C19 N34 78.7(9) . . . . ?
C17 N19 C19 C33 -171.4(6) . . . . ?
C69 C86 C73 C11 -2.6(9) . . . . ?
C35 N15 C41 O31 177.6(7) . . . . ?
C35 N15 C41 N33 -2.1(8) . . . . ?
C35 N31 C61 N2 7.9(7) . . . . ?
C35 N31 C61 O29 -172.9(6) . . . . ?
C35 N31 C71 N11 -77.4(8) . . . 5_657 ?
C35 C83 N33 C41 -11.1(7) . . . . ?
C35 C83 N33 C85 -165.4(6) . . . . ?
C71 N11 C33 N5 90.7(8) 5_657 . . . ?
C71 N11 C33 C19 -157.0(6) 5_657 . . . ?
C71 N11 C37 N34 150.0(6) 5_657 . . . ?
C71 N11 C37 O15 -29.1(9) 5_657 . . . ?
C71 N31 C61 N2 165.6(6) . . . . ?
C71 N31 C61 O29 -15.2(10) . . . . ?
C71 N31 C35 N15 81.8(8) . . . . ?
C71 N31 C35 C83 -167.3(6) . . . . ?
C9 N24 C75 N9 111.9(7) . . . . ?
C9 N24 C21 N22 -113.7(8) . . . . ?
C9 N24 C21 C39 -1.6(7) . . . . ?
C9 N28 C17 N19 -118.6(7) . . . . ?
C9 N28 C39 N32 120.4(7) . . . . ?
C9 N28 C39 C21 7.5(7) . . . . ?
C73 C86 C69 C43 2.6(10) . . . . ?
C37 N34 C19 N19 96.6(8) . . . . ?
C37 N34 C19 C33 -12.7(7) . . . . ?
C37 N34 C49 N32 -95.5(7) . . . . ?
C37 N11 C33 N5 -118.7(8) . . . . ?
C37 N11 C33 C19 -6.4(6) . . . . ?
C75 N24 C9 N28 168.9(6) . . . . ?
C75 N24 C9 O25 -10.5(10) . . . . ?
C75 N24 C21 N22 84.2(9) . . . . ?
C75 N24 C21 C39 -163.8(6) . . . . ?
C75 N9 C93 N37 -73.8(9) . . . . ?
C75 N9 C93 C99 174.4(6) . . . . ?
C19 N34 C37 N11 9.1(7) . . . . ?
C19 N34 C37 O15 -171.7(6) . . . . ?
C19 N34 C49 N32 87.5(8) . . . . ?
C19 N19 C67 O21 -170.7(5) . . . . ?
C19 N19 C67 N5 9.4(7) . . . . ?
C19 N19 C17 N28 -81.3(7) . . . . ?
C77 N35 C99 N17 -111.3(8) . . . . ?
C77 N35 C99 C93 -0.3(7) . . . . ?
C77 N9 C93 N37 115.1(8) . . . . ?
C77 N9 C93 C99 3.3(7) . . . . ?
C39 N28 C17 N19 88.9(8) . . . . ?
C39 N28 C9 N24 -8.7(7) . . . . ?
C39 N28 C9 O25 170.7(6) . . . . ?
C39 N32 C45 N22 4.2(7) . . . . ?
C39 N32 C45 O27 -172.1(6) . . . . ?
C39 N32 C49 N34 -79.7(9) . . . . ?
C79 C58 C72 C36 -43.5(8) . . . . ?
C79 C58 C72 C48 136.4(6) . . . . ?
C79 C58 C88 C51 -1.2(9) . . . . ?
C5 N2 C61 N31 -165.8(6) . . . . ?
C5 N2 C61 O29 15.0(10) . . . . ?
C5 N2 C83 C35 159.8(6) . . . . ?
C5 N2 C83 N33 -88.5(8) . . . . ?
C5 N35 C99 N17 86.0(9) . . . . ?
C5 N35 C99 C93 -163.0(6) . . . . ?
C81 N18 C15 C13 0.6(11) . . . . ?
C81 C53 C95 C14 -176.1(6) . . . . ?
C81 C53 C95 C13 1.3(9) . . . . ?
C41 N15 C35 N31 106.0(9) . . . . ?
C41 N15 C35 C83 -4.7(8) . . . . ?
C83 N2 C61 N31 -2.1(7) . . . . ?
C83 N2 C61 O29 178.7(6) . . . . ?
C83 N2 C5 N35 85.0(8) . . . . ?
C21 N22 C45 N32 -4.7(8) . . . . ?
C21 N22 C45 O27 171.5(6) . . . . ?
C21 N22 C23 N37 78.4(9) . . . . ?
C21 N24 C9 N28 6.4(7) . . . . ?
C21 N24 C9 O25 -173.0(6) . . . . ?
C21 N24 C75 N9 -87.3(8) . . . . ?
C85 N17 C99 N35 -85.9(9) . . . . ?
C85 N17 C99 C93 162.2(7) . . . . ?
C43 N36 C11 C73 1.6(11) . . . . ?
C87 N17 C99 N35 117.6(8) . . . . ?
C87 N17 C99 C93 5.8(8) . . . . ?
C87 N37 C93 N9 -114.1(8) . . . . ?
C87 N37 C93 C99 -2.9(8) . . . . ?
C11 N36 C43 C69 -1.6(12) . . . . ?
C89 N7 C51 C88 1.8(9) . . . . ?
C89 N7 C63 C29 -86.6(7) . . . . ?
C45 N22 C21 N24 115.5(8) . . . . ?
C45 N22 C21 C39 3.3(7) . . . . ?
C45 N22 C23 N37 -113.5(8) . . . . ?
C45 N32 C39 N28 -115.0(7) . . . . ?
C45 N32 C39 C21 -2.1(7) . . . . ?
C45 N32 C49 N34 114.4(7) . . . . ?
C91 N5 C33 N11 -79.6(9) . . . . ?
C91 N5 C33 C19 168.2(6) . . . . ?
C91 N5 C67 O21 3.1(10) . . . . ?
C91 N5 C67 N19 -177.0(6) . . . . ?
C91 N15 C35 N31 -89.3(9) 5_657 . . . ?
C91 N15 C35 C83 160.0(7) 5_657 . . . ?
C91 N15 C41 O31 13.3(12) 5_657 . . . ?
C91 N15 C41 N33 -166.4(7) 5_657 . . . ?
C23 N22 C21 N24 -75.2(10) . . . . ?
C23 N22 C21 C39 172.5(6) . . . . ?
C23 N22 C45 N32 -174.0(7) . . . . ?
C23 N22 C45 O27 2.3(11) . . . . ?
C23 N37 C93 N9 85.3(9) . . . . ?
C23 N37 C93 C99 -163.5(7) . . . . ?
N33 C85 N17 C87 -124.8(8) . . . . ?
N33 C85 N17 C99 80.9(10) . . . . ?
N17 C85 N33 C41 128.6(8) . . . . ?
N17 C85 N33 C83 -79.6(9) . . . . ?
N17 C87 N37 C23 167.5(7) . . . . ?
N17 C87 N37 C93 6.6(8) . . . . ?
N35 C77 N9 C75 -174.9(6) . . . . ?
N35 C77 N9 C93 -3.6(7) . . . . ?
N9 C77 N35 C5 165.0(6) . . . . ?
N9 C77 N35 C99 2.3(7) . . . . ?
N9 C93 C99 N17 118.2(6) . . . . ?
N9 C93 C99 N35 -1.7(7) . . . . ?
N37 C87 N17 C85 -164.1(7) . . . . ?
N37 C87 N17 C99 -7.9(8) . . . . ?
N37 C93 C99 N17 -1.7(7) . . . . ?
N37 C93 C99 N35 -121.6(6) . . . . ?
C47 C18 C24 C10 -1.1(7) . . . . ?
C95 C14 C50 C78 -172.4(5) . . . . ?
C95 C14 C82 C52 172.7(5) . . . . ?
C95 C13 C15 N18 0.6(11) . . . . ?
C95 C53 C81 N18 -0.2(12) . . . . ?
C3 N1 C1 N14 79.2(5) . . . . ?
C3 N1 C1 C26 -168.8(4) . . . . ?
C3 N1 C92 O19 -8.6(7) . . . . ?
C3 N1 C92 N23 169.5(4) . . . . ?
C3 N6 C16 N4 -79.9(5) . . . . ?
C3 N6 C16 C12 168.3(4) . . . . ?
C3 N6 C30 O5 7.1(8) . . . . ?
C3 N6 C30 N38 -170.7(4) . . . . ?
C97 N4 C16 N6 81.2(5) . . . . ?
C97 N4 C16 C12 -166.4(4) . . . . ?
C97 N4 C44 O30 -13.0(7) . . . . ?
C97 N4 C44 N25 167.1(4) . . . . ?
C97 N14 C1 N1 -78.4(5) . . . . ?
C97 N14 C1 C26 169.3(4) . . . . ?
C97 N14 C40 O32 6.1(7) . . . . ?
C97 N14 C40 N20 -172.9(4) . . . . ?
C49 N32 C39 N28 77.8(9) . . . . ?
C49 N32 C39 C21 -169.3(7) . . . . ?
C49 N32 C45 N22 171.8(6) . . . . ?
C49 N32 C45 O27 -4.4(11) . . . . ?
C49 N34 C37 N11 -168.2(6) . . . . ?
C49 N34 C37 O15 10.9(10) . . . . ?
C49 N34 C19 N19 -86.1(9) . . . . ?
C49 N34 C19 C33 164.6(6) . . . . ?
C25 C34 C90 C80 -1.1(8) . . . . ?
C101 C80 C90 C34 -177.2(5) . . . . ?
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 -0.114 -0.588 -0.864 2332.7 1074.2 ?
2 -0.713 0.045 0.037 2332.7 1074.2 ?
3 0.192 0.325 0.693 59.7 10.6 ?
4 0.192 0.675 0.193 59.7 14.4 ?
5 0.308 0.175 0.307 59.7 12.8 ?
6 0.308 0.825 0.807 59.7 8.9 ?
7 0.692 0.175 0.193 59.7 14.4 ?
8 0.692 0.825 0.693 59.7 10.6 ?
9 0.808 0.325 0.807 59.7 8.9 ?
10 0.808 0.675 0.307 59.7 12.8 ?
