#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569135.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_1569135
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.195(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.078(12)
_cell_length_b                   17.124(4)
_cell_length_c                   35.793(13)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    330.00
_cell_measurement_theta_max      27.001
_cell_measurement_theta_min      2.587
_cell_volume                     24770(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      330.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            150723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.7912.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.328
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28491
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+233.6772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20333
_reflns_number_total             28491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_330K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        24770(12)
_cod_database_code               1569135
_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. Uiso/Uaniso restraints and constraints
Uanis(O17) \\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:
 C101(H101), C102(H102), C96(H96), C98(H98), C99(H99), C100(H100), C97(H97),
 C95(H95), C77(H77), C78(H78), C71(H71), C76(H76), C75(H75), C73(H73), C72(H72),
  C74(H74)
3.d Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C89(H89A,H89B), C87(H87A,H87B), C79(H79A,H79B), C91(H91A,
 H91B), C85(H85A,H85B), C83(H83A,H83B), C8(H8A,H8B), C81(H81A,H81B), C62(H62A,
 H62B), C93(H93A,H93B), C65(H65A,H65B), C63(H63A,H63B), C56(H56A,H56B),
 C67(H67A,H67B), C58(H58A,H58B), C69(H69A,H69B), C60(H60A,H60B), C26(H26A,H26B)
3.e Aromatic/amide H refined with riding coordinates:
 C25(H25), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46),
 C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C24(H24), C54(H54), C7(H7),
 C6(H6), C4(H4), C3(H3), C13(H13), C12(H12), C10(H10), C9(H9), C18(H18),
 C17(H17), C16(H16), C15(H15), C22(H22), C21(H21), C31(H31), C30(H30), C28(H28),
  C27(H27), C36(H36), C35(H35), C34(H34), C33(H33)
;
_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 0.33076(2) 0.63306(2) 0.34450(2) 0.04357(7) Uani 1 1 d . . . . .
U2 U 0.34310(2) 0.42967(2) 0.28989(2) 0.04622(7) Uani 1 1 d . . . . .
U3 U 0.40895(2) 0.57724(2) 0.36188(2) 0.08337(13) Uani 1 1 d . . . . .
O22 O 0.58290(14) 1.1508(4) 0.6875(2) 0.094(2) Uani 1 1 d . . . . .
O19 O 0.47047(17) 0.6918(6) 0.5235(3) 0.141(3) Uani 1 1 d . . . . .
O20 O 0.46797(19) 0.8513(6) 0.6094(4) 0.162(4) Uani 1 1 d . . . . .
O21 O 0.44198(19) 1.0510(6) 0.6149(4) 0.150(4) Uani 1 1 d . . . . .
O30 O 0.21992(13) -0.0414(3) 0.56096(19) 0.0674(14) Uani 1 1 d . . . . .
O31 O 0.19068(15) -0.0709(4) 0.4413(2) 0.0829(17) Uani 1 1 d . . . . .
O32 O 0.22586(14) 0.0210(3) 0.3817(2) 0.0778(16) Uani 1 1 d . . . . .
O33 O 0.29751(13) 0.1380(3) 0.3917(2) 0.0724(15) Uani 1 1 d . . . . .
O26 O 0.20934(14) 0.4231(3) 0.3415(2) 0.0709(15) Uani 1 1 d . . . . .
O27 O 0.13162(16) 0.2961(3) 0.3102(2) 0.0844(18) Uani 1 1 d . . . . .
O28 O 0.10771(16) 0.2231(4) 0.3825(2) 0.0882(19) Uani 1 1 d . . . . .
O29 O 0.13900(18) 0.2513(4) 0.5071(2) 0.092(2) Uani 1 1 d . . . . .
O6 O 0.39350(15) 0.6390(4) 0.3124(3) 0.094(2) Uani 1 1 d . . . . .
O5 O 0.42745(14) 0.5191(4) 0.4140(3) 0.117(3) Uani 1 1 d . . . . .
O17 O 0.4645(2) 0.5245(6) 0.3668(3) 0.140(3) Uani 1 1 d . U . . .
H17A H 0.477046 0.563143 0.372791 0.211 Uiso 1 1 d R U . . .
H17B H 0.458096 0.509343 0.340131 0.211 Uiso 1 1 d R U . . .
O9 O 0.39599(14) 0.4652(4) 0.3168(3) 0.112(3) Uani 1 1 d . . . . .
O7 O 0.35576(11) 0.5390(3) 0.3312(2) 0.0662(15) Uani 1 1 d . . . . .
O8 O 0.38786(11) 0.6574(3) 0.38998(19) 0.0661(14) Uani 1 1 d . . . . .
O2 O 0.32686(12) 0.6939(3) 0.30131(17) 0.0595(12) Uani 1 1 d . . . . .
O1 O 0.33124(13) 0.5741(3) 0.38583(18) 0.0658(14) Uani 1 1 d . . . . .
O10 O 0.34029(12) 0.7431(3) 0.39131(16) 0.0585(12) Uani 1 1 d . . . . .
O16 O 0.27620(12) 0.6958(3) 0.31750(19) 0.0725(16) Uani 1 1 d . . . . .
H16A H 0.275111 0.700361 0.340413 0.109 Uiso 1 1 d R U . . .
H16B H 0.260249 0.664904 0.298864 0.109 Uiso 1 1 d R U . . .
O12 O 0.28070(11) 0.5624(3) 0.28135(16) 0.0534(11) Uani 1 1 d . . . . .
O13 O 0.29262(11) 0.4380(3) 0.28117(18) 0.0601(13) Uani 1 1 d . . . . .
O14 O 0.31327(12) 0.3110(3) 0.24071(17) 0.0599(12) Uani 1 1 d . . . . .
O15 O 0.36008(12) 0.3413(3) 0.25214(19) 0.0667(14) Uani 1 1 d . . . . .
O4 O 0.32421(15) 0.4850(3) 0.2388(2) 0.0733(15) Uani 1 1 d . . . . .
O3 O 0.36012(13) 0.3691(3) 0.33917(18) 0.0730(15) Uani 1 1 d . . . . .
O11 O 0.38168(18) 0.7037(4) 0.4620(2) 0.116(3) Uani 1 1 d . . . . .
O23 O 0.61119(15) 0.9520(5) 0.6980(3) 0.103(2) Uani 1 1 d . . . . .
N1 N 0.34299(16) 1.0845(3) 0.5113(2) 0.0577(15) Uani 1 1 d . . . . .
N12 N 0.5140(2) 0.9065(9) 0.6753(5) 0.132(5) Uani 1 1 d . . . . .
N17 N 0.5715(2) 0.9459(8) 0.7119(4) 0.112(3) Uani 1 1 d . . . . .
N18 N 0.5781(2) 0.8437(7) 0.6809(3) 0.115(3) Uani 1 1 d . . . . .
N11 N 0.5212(2) 0.8058(8) 0.6450(4) 0.124(4) Uani 1 1 d . . . . .
N10 N 0.5220(2) 0.7171(6) 0.5913(4) 0.124(4) Uani 1 1 d . . . . .
N19 N 0.5784(2) 0.7623(5) 0.6247(4) 0.113(3) Uani 1 1 d . . . . .
N20 N 0.57170(18) 0.7236(5) 0.5611(4) 0.104(3) Uani 1 1 d . . . . .
N9 N 0.5189(2) 0.6625(6) 0.5317(4) 0.112(3) Uani 1 1 d . . . . .
N8 N 0.50605(18) 0.6559(5) 0.4553(4) 0.106(3) Uani 1 1 d . . . . .
N21 N 0.5587(2) 0.7175(5) 0.4858(4) 0.118(4) Uani 1 1 d . . . . .
N22 N 0.5429(2) 0.7516(6) 0.4161(5) 0.123(4) Uani 1 1 d . . . . .
N7 N 0.48783(18) 0.7090(5) 0.3880(4) 0.097(3) Uani 1 1 d . . . . .
N38 N 0.16314(15) 0.1612(4) 0.5664(2) 0.0590(15) Uani 1 1 d . . . . .
N23 N 0.19869(15) 0.0478(3) 0.5859(2) 0.0549(14) Uani 1 1 d . . . . .
N24 N 0.16490(15) -0.0029(4) 0.5158(2) 0.0588(15) Uani 1 1 d . . . . .
N37 N 0.13382(18) 0.1188(5) 0.4937(2) 0.076(2) Uani 1 1 d . . . . .
N36 N 0.11513(18) 0.1008(5) 0.4148(2) 0.075(2) Uani 1 1 d . . . . .
N25 N 0.14592(16) -0.0213(4) 0.4360(2) 0.0633(16) Uani 1 1 d . . . . .
N26 N 0.14843(16) -0.0054(4) 0.3771(2) 0.0640(16) Uani 1 1 d . . . . .
N35 N 0.11324(16) 0.1108(4) 0.3513(2) 0.0665(17) Uani 1 1 d . . . . .
N34 N 0.13110(16) 0.1614(4) 0.3061(2) 0.0637(16) Uani 1 1 d . . . . .
N27 N 0.17036(15) 0.0524(4) 0.3383(2) 0.0576(15) Uani 1 1 d . . . . .
N28 N 0.20285(14) 0.1166(3) 0.3254(2) 0.0532(14) Uani 1 1 d . . . . .
N33 N 0.16556(15) 0.2273(3) 0.2985(2) 0.0547(14) Uani 1 1 d . . . . .
N32 N 0.21096(15) 0.3048(3) 0.3122(2) 0.0550(14) Uani 1 1 d . . . . .
N29 N 0.24697(14) 0.1910(3) 0.3339(2) 0.0566(14) Uani 1 1 d . . . . .
N30 N 0.29148(15) 0.2671(3) 0.3690(2) 0.0589(15) Uani 1 1 d . . . . .
N31 N 0.25569(15) 0.3807(3) 0.3486(2) 0.0563(14) Uani 1 1 d . . . . .
C19 C 0.27188(15) 0.4933(3) 0.27153(17) 0.0452(15) Uani 1 1 d . . . . .
C20 C 0.23660(14) 0.4709(4) 0.24285(19) 0.0407(13) Uani 1 1 d . . . . .
N2 N 0.2283(4) 1.2137(7) 0.5510(5) 0.127(5) Uani 1 1 d . . . . .
N4 N -0.0260(2) 0.4975(8) -0.0962(3) 0.114(3) Uani 1 1 d . . . . .
O24 O 0.60860(16) 0.8230(4) 0.6047(3) 0.119(3) Uani 1 1 d . . . . .
O25 O 0.57878(17) 0.8315(5) 0.4762(4) 0.156(4) Uani 1 1 d . . . . .
C101 C 0.23438(18) 0.2630(4) 0.3078(2) 0.0540(16) Uani 1 1 d . . . . .
H101 H 0.225439 0.254819 0.275271 0.065 Uiso 1 1 calc R U . . .
C84 C 0.2021(2) 0.0595(4) 0.3513(3) 0.0609(19) Uani 1 1 d . . . . .
C102 C 0.26540(18) 0.3164(4) 0.3326(3) 0.0560(17) Uani 1 1 d . . . . .
H102 H 0.270444 0.334271 0.311415 0.067 Uiso 1 1 calc R U . . .
C25 C 0.22601(15) 0.4014(4) 0.2189(2) 0.0451(14) Uani 1 1 d . . . . .
H25 H 0.240566 0.370602 0.217159 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3573(2) 0.2120(6) 0.2021(3) 0.078(3) Uani 1 1 d . . . . .
H39 H 0.374730 0.246879 0.213400 0.094 Uiso 1 1 calc R U . . .
C96 C 0.14375(19) 0.0472(5) 0.5203(3) 0.0611(19) Uani 1 1 d . . . . .
H96 H 0.124640 0.018692 0.514403 0.073 Uiso 1 1 calc R U . . .
C40 C 0.3552(2) 0.1456(6) 0.1778(3) 0.085(3) Uani 1 1 d . . . . .
H40 H 0.371365 0.135877 0.173324 0.102 Uiso 1 1 calc R U . . .
C41 C 0.3295(2) 0.0953(5) 0.1608(3) 0.069(2) Uani 1 1 d . . . . .
C90 C 0.14149(19) 0.2347(5) 0.3051(3) 0.064(2) Uani 1 1 d . . . . .
C42 C 0.3065(2) 0.1079(5) 0.1691(3) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.289383 0.072242 0.158229 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3083(2) 0.1727(4) 0.1933(3) 0.067(2) Uani 1 1 d . . . . .
H43 H 0.292491 0.180292 0.198756 0.080 Uiso 1 1 calc R U . . .
C44 C 0.3259(3) 0.0265(5) 0.1310(3) 0.084(3) Uani 1 1 d . . . . .
H44A H 0.347004 0.000506 0.145328 0.101 Uiso 1 1 calc R U . . .
H44B H 0.310131 -0.010940 0.127913 0.101 Uiso 1 1 calc R U . . .
C98 C 0.11626(19) 0.0278(5) 0.3600(3) 0.0625(19) Uani 1 1 d . . . . .
H98 H 0.098084 -0.001316 0.333407 0.075 Uiso 1 1 calc R U . . .
C45 C 0.3357(2) 0.0804(5) 0.0763(3) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.358085 0.070719 0.098602 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3257(2) 0.1169(5) 0.0365(3) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.341351 0.131907 0.031786 0.079 Uiso 1 1 calc R U . . .
C47 C 0.29282(19) 0.1323(4) 0.0030(3) 0.0579(18) Uani 1 1 d . . . . .
C48 C 0.2701(2) 0.1053(5) 0.0108(3) 0.069(2) Uani 1 1 d . . . . .
H48 H 0.247513 0.111544 -0.011772 0.083 Uiso 1 1 calc R U . . .
C49 C 0.2814(2) 0.0695(5) 0.0520(3) 0.073(2) Uani 1 1 d . . . . .
H49 H 0.266338 0.053147 0.057651 0.087 Uiso 1 1 calc R U . . .
C50 C 0.2822(2) 0.1726(4) -0.0406(3) 0.0628(19) Uani 1 1 d . . . . .
C51 C 0.2983(2) 0.2405(5) -0.0386(3) 0.083(3) Uani 1 1 d . . . . .
H51 H 0.314384 0.263225 -0.010200 0.100 Uiso 1 1 calc R U . . .
C52 C 0.2901(3) 0.2735(5) -0.0790(4) 0.082(3) Uani 1 1 d . . . . .
H52 H 0.300553 0.319592 -0.077449 0.099 Uiso 1 1 calc R U . . .
C53 C 0.2531(2) 0.1781(6) -0.1221(3) 0.084(3) Uani 1 1 d . . . . .
H53 H 0.237790 0.155920 -0.150929 0.100 Uiso 1 1 calc R U . . .
C94 C 0.1456(2) 0.1854(5) 0.5213(3) 0.066(2) Uani 1 1 d . . . . .
C99 C 0.14736(18) 0.1010(4) 0.2981(2) 0.0569(17) Uani 1 1 d . . . . .
H99 H 0.131388 0.069202 0.270957 0.068 Uiso 1 1 calc R U . . .
C82 C 0.16454(19) -0.0363(5) 0.4202(3) 0.064(2) Uani 1 1 d . . . . .
C80 C 0.19708(18) -0.0034(4) 0.5548(3) 0.0545(17) Uani 1 1 d . . . . .
C100 C 0.17022(16) 0.1474(4) 0.2904(2) 0.0502(15) Uani 1 1 d . . . . .
H100 H 0.164100 0.140068 0.259109 0.060 Uiso 1 1 calc R U . . .
C89 C 0.17604(18) 0.2913(4) 0.2835(3) 0.0579(18) Uani 1 1 d . . . . .
H89A H 0.168903 0.280721 0.252187 0.069 Uiso 1 1 calc R U . . .
H89B H 0.165004 0.338623 0.282527 0.069 Uiso 1 1 calc R U . . .
C86 C 0.28022(18) 0.1929(4) 0.3674(3) 0.0559(17) Uani 1 1 d . . . . .
C87 C 0.32617(18) 0.2857(5) 0.3959(3) 0.066(2) Uani 1 1 d . . . . .
H87A H 0.330955 0.308709 0.375690 0.079 Uiso 1 1 calc R U . . .
H87B H 0.338823 0.237737 0.408339 0.079 Uiso 1 1 calc R U . . .
C92 C 0.11154(19) 0.1530(6) 0.3826(3) 0.067(2) Uani 1 1 d . . . . .
C79 C 0.22644(19) 0.0465(4) 0.6346(2) 0.0605(18) Uani 1 1 d . . . . .
H79A H 0.218323 0.033474 0.652642 0.073 Uiso 1 1 calc R U . . .
H79B H 0.241621 0.005542 0.639579 0.073 Uiso 1 1 calc R U . . .
C88 C 0.22418(19) 0.3748(4) 0.3351(2) 0.0557(17) Uani 1 1 d . . . . .
N3 N 0.11292(12) 0.4056(3) 0.1289(2) 0.0552(14) Uani 1 1 d . . . . .
C91 C 0.1039(2) 0.1460(5) 0.3081(3) 0.070(2) Uani 1 1 d . . . . .
H91A H 0.088493 0.111498 0.282701 0.084 Uiso 1 1 calc R U . . .
H91B H 0.092457 0.194704 0.303544 0.084 Uiso 1 1 calc R U . . .
C24 C 0.19345(16) 0.3775(4) 0.1972(2) 0.0506(16) Uani 1 1 d . . . . .
H24 H 0.186309 0.330585 0.180928 0.061 Uiso 1 1 calc R U . . .
C85 C 0.22857(19) 0.1186(4) 0.3187(3) 0.0591(18) Uani 1 1 d . . . . .
H85A H 0.218706 0.111106 0.286145 0.071 Uiso 1 1 calc R U . . .
H85B H 0.243732 0.075682 0.335657 0.071 Uiso 1 1 calc R U . . .
C83 C 0.1594(2) -0.0173(4) 0.3483(3) 0.067(2) Uani 1 1 d . . . . .
H83A H 0.141371 -0.040219 0.319309 0.080 Uiso 1 1 calc R U . . .
H83B H 0.177426 -0.054667 0.363448 0.080 Uiso 1 1 calc R U . . .
C54 C 0.2590(2) 0.1414(5) -0.0836(3) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.247560 0.096287 -0.086685 0.091 Uiso 1 1 calc R U . . .
C1 C 0.36173(19) 0.7537(5) 0.4350(3) 0.067(2) Uani 1 1 d . . . . .
C2 C 0.36202(17) 0.8334(4) 0.4521(3) 0.0547(17) Uani 1 1 d . . . . .
C7 C 0.33994(18) 0.8895(4) 0.4224(3) 0.0591(18) Uani 1 1 d . . . . .
H7 H 0.323983 0.876922 0.391439 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3412(2) 0.9646(5) 0.4379(3) 0.0626(19) Uani 1 1 d . . . . .
H6 H 0.325980 1.001793 0.417330 0.075 Uiso 1 1 calc R U . . .
C5 C 0.36466(18) 0.9845(4) 0.4833(3) 0.0584(18) Uani 1 1 d . . . . .
C4 C 0.38712(19) 0.9292(5) 0.5134(3) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.403118 0.942713 0.544127 0.079 Uiso 1 1 calc R U . . .
C3 C 0.38641(18) 0.8542(5) 0.4989(3) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.401831 0.817520 0.519595 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3671(2) 1.0667(4) 0.5003(3) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.389357 1.075193 0.527961 0.087 Uiso 1 1 calc R U . . .
H8B H 0.363360 1.103072 0.476914 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3107(2) 1.0733(4) 0.4801(3) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.303223 1.050454 0.451882 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2881(2) 1.0944(5) 0.4880(3) 0.0642(19) Uani 1 1 d . . . . .
H12 H 0.265643 1.086824 0.465369 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2993(2) 1.1275(4) 0.5306(3) 0.0591(18) Uani 1 1 d . . . . .
C10 C 0.3327(2) 1.1362(5) 0.5622(3) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.340964 1.156921 0.591145 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3541(2) 1.1152(5) 0.5523(3) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.376662 1.122282 0.574440 0.093 Uiso 1 1 calc R U . . .
C14 C 0.2747(2) 1.1551(5) 0.5385(3) 0.071(2) Uani 1 1 d . . . . .
C18 C 0.2433(3) 1.1270(6) 0.5141(4) 0.096(3) Uani 1 1 d . . . . .
H18 H 0.236872 1.086736 0.492954 0.115 Uiso 1 1 calc R U . . .
C17 C 0.2205(3) 1.1584(7) 0.5208(5) 0.113(4) Uani 1 1 d . . . . .
H17 H 0.198989 1.139068 0.503182 0.136 Uiso 1 1 calc R U . . .
C16 C 0.2588(4) 1.2401(8) 0.5751(5) 0.118(5) Uani 1 1 d . . . . .
H16 H 0.264403 1.280059 0.596169 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2831(3) 1.2129(6) 0.5714(3) 0.092(3) Uani 1 1 d . . . . .
H15 H 0.304545 1.232477 0.590358 0.111 Uiso 1 1 calc R U . . .
C97 C 0.1156(2) 0.0210(5) 0.4026(3) 0.069(2) Uani 1 1 d . . . . .
H97 H 0.095994 -0.007589 0.395042 0.083 Uiso 1 1 calc R U . . .
C81 C 0.1529(2) -0.0572(4) 0.4779(3) 0.067(2) Uani 1 1 d . . . . .
H81A H 0.132768 -0.081540 0.470551 0.081 Uiso 1 1 calc R U . . .
H81B H 0.169193 -0.098105 0.487993 0.081 Uiso 1 1 calc R U . . .
C95 C 0.16603(17) 0.0771(4) 0.5699(3) 0.0561(17) Uani 1 1 d . . . . .
H95 H 0.159272 0.056284 0.588669 0.067 Uiso 1 1 calc R U . . .
C55 C 0.4794(2) 0.6823(5) 0.4148(4) 0.089(3) Uani 1 1 d . . . . .
O18 O 0.45072(13) 0.6831(4) 0.4049(2) 0.091(2) Uani 1 1 d . . . . .
N6 N 0.26797(19) 0.2424(5) -0.1201(3) 0.079(2) Uani 1 1 d . . . . .
C66 C 0.5884(2) 0.7751(6) 0.5976(5) 0.113(5) Uani 1 1 d . . . . .
C23 C 0.17192(15) 0.4218(4) 0.1995(2) 0.0546(17) Uani 1 1 d . . . . .
C77 C 0.5352(2) 0.6581(6) 0.4562(5) 0.117(5) Uani 1 1 d . . . . .
H77 H 0.545647 0.606659 0.463009 0.140 Uiso 1 1 calc R U . . .
C57 C 0.5007(3) 0.6899(8) 0.5461(5) 0.126(5) Uani 1 1 d . . . . .
C70 C 0.5595(2) 1.1425(7) 0.6886(3) 0.089(3) Uani 1 1 d . . . . .
C78 C 0.5223(2) 0.6859(6) 0.4076(5) 0.114(4) Uani 1 1 d . . . . .
H78 H 0.523448 0.645036 0.389402 0.137 Uiso 1 1 calc R U . . .
C62 C 0.4635(2) 0.7282(8) 0.3387(5) 0.116(5) Uani 1 1 d . . . . .
H62A H 0.466256 0.692356 0.320286 0.139 Uiso 1 1 calc R U . . .
H62B H 0.441376 0.720541 0.330479 0.139 Uiso 1 1 calc R U . . .
C93 C 0.1065(2) 0.1231(7) 0.4451(3) 0.092(3) Uani 1 1 d . . . . .
H93A H 0.088853 0.089484 0.439284 0.111 Uiso 1 1 calc R U . . .
H93B H 0.098146 0.176205 0.437829 0.111 Uiso 1 1 calc R U . . .
C68 C 0.5891(2) 0.9189(9) 0.6968(4) 0.102(4) Uani 1 1 d . . . . .
C64 C 0.5620(3) 0.7736(8) 0.4617(6) 0.123(5) Uani 1 1 d . . . . .
C59 C 0.4976(3) 0.8547(10) 0.6395(6) 0.130(6) Uani 1 1 d . . . . .
C65 C 0.5836(2) 0.7089(7) 0.5342(5) 0.134(6) Uani 1 1 d . . . . .
H65A H 0.592324 0.656224 0.540366 0.161 Uiso 1 1 calc R U . . .
H65B H 0.601583 0.744653 0.543739 0.161 Uiso 1 1 calc R U . . .
C71 C 0.5122(3) 1.1696(9) 0.6855(5) 0.122(5) Uani 1 1 d . . . . .
H71 H 0.513479 1.206338 0.707498 0.146 Uiso 1 1 calc R U . . .
C61 C 0.4700(3) 1.0801(9) 0.6430(5) 0.126(5) Uani 1 1 d . . . . .
C76 C 0.5546(2) 0.6665(7) 0.5683(5) 0.119(5) Uani 1 1 d . . . . .
H76 H 0.564953 0.615012 0.574537 0.142 Uiso 1 1 calc R U . . .
C63 C 0.5458(3) 0.7854(8) 0.3816(6) 0.145(6) Uani 1 1 d . . . . .
H63A H 0.567664 0.808202 0.397032 0.174 Uiso 1 1 calc R U . . .
H63B H 0.543843 0.744085 0.361547 0.174 Uiso 1 1 calc R U . . .
C75 C 0.5563(2) 0.6960(8) 0.6089(6) 0.131(6) Uani 1 1 d . . . . .
H75 H 0.565197 0.656064 0.633081 0.157 Uiso 1 1 calc R U . . .
C56 C 0.5050(3) 0.6187(7) 0.4901(6) 0.123(5) Uani 1 1 d . . . . .
H56A H 0.482055 0.607293 0.477172 0.148 Uiso 1 1 calc R U . . .
H56B H 0.516576 0.569252 0.497959 0.148 Uiso 1 1 calc R U . . .
C67 C 0.5965(2) 0.7910(8) 0.6724(5) 0.132(5) Uani 1 1 d . . . . .
H67A H 0.603464 0.746474 0.692944 0.158 Uiso 1 1 calc R U . . .
H67B H 0.616335 0.817478 0.680209 0.158 Uiso 1 1 calc R U . . .
C58 C 0.5118(3) 0.7326(11) 0.6212(6) 0.150(7) Uani 1 1 d . . . . .
H58A H 0.487844 0.728835 0.602515 0.180 Uiso 1 1 calc R U . . .
H58B H 0.520616 0.691350 0.644181 0.180 Uiso 1 1 calc R U . . .
C69 C 0.5784(3) 1.0211(11) 0.7343(4) 0.126(5) Uani 1 1 d . . . . .
H69A H 0.599478 1.039572 0.742149 0.151 Uiso 1 1 calc R U . . .
H69B H 0.580822 1.014059 0.763027 0.151 Uiso 1 1 calc R U . . .
C60 C 0.4966(3) 0.9550(11) 0.6857(5) 0.156(7) Uani 1 1 d . . . . .
H60A H 0.505789 0.948686 0.718139 0.188 Uiso 1 1 calc R U . . .
H60B H 0.473689 0.937888 0.667692 0.188 Uiso 1 1 calc R U . . .
C73 C 0.5488(3) 0.8910(10) 0.7092(5) 0.125(5) Uani 1 1 d . . . . .
H73 H 0.554153 0.879270 0.739729 0.149 Uiso 1 1 calc R U . . .
C72 C 0.5252(3) 1.0883(10) 0.7072(4) 0.125(5) Uani 1 1 d . . . . .
H72 H 0.531178 1.086422 0.738716 0.150 Uiso 1 1 calc R U . . .
C74 C 0.5539(3) 0.8187(9) 0.6875(4) 0.130(6) Uani 1 1 d . . . . .
H74 H 0.561601 0.773183 0.708057 0.156 Uiso 1 1 calc R U . . .
C22 C 0.18267(17) 0.4915(5) 0.2244(3) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.168238 0.521144 0.226896 0.077 Uiso 1 1 calc R U . . .
C21 C 0.21488(16) 0.5166(4) 0.2454(3) 0.0581(18) Uani 1 1 d . . . . .
H21 H 0.221895 0.563963 0.261182 0.070 Uiso 1 1 calc R U . . .
C26 C 0.13730(16) 0.3902(5) 0.1792(2) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.138766 0.334268 0.184411 0.079 Uiso 1 1 calc R U . . .
H26B H 0.129336 0.413589 0.195637 0.079 Uiso 1 1 calc R U . . .
C31 C 0.09341(17) 0.3479(4) 0.1009(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.096994 0.297503 0.112646 0.077 Uiso 1 1 calc R U . . .
C30 C 0.06831(18) 0.3610(5) 0.0554(3) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.055156 0.319818 0.036443 0.084 Uiso 1 1 calc R U . . .
C29 C 0.06261(16) 0.4351(4) 0.0379(2) 0.0568(17) Uani 1 1 d . . . . .
C28 C 0.08419(17) 0.4942(4) 0.0664(3) 0.0599(18) Uani 1 1 d . . . . .
H28 H 0.081971 0.544107 0.054660 0.072 Uiso 1 1 calc R U . . .
C27 C 0.10874(16) 0.4785(4) 0.1120(3) 0.0603(19) Uani 1 1 d . . . . .
H27 H 0.122643 0.518443 0.131449 0.072 Uiso 1 1 calc R U . . .
C32 C 0.03266(18) 0.4555(5) -0.0103(3) 0.065(2) Uani 1 1 d . . . . .
C36 C 0.0047(2) 0.4115(6) -0.0312(3) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.004371 0.366034 -0.017235 0.101 Uiso 1 1 calc R U . . .
C35 C -0.0238(2) 0.4355(8) -0.0742(4) 0.098(3) Uani 1 1 d . . . . .
H35 H -0.042585 0.404183 -0.087750 0.118 Uiso 1 1 calc R U . . .
C34 C 0.0012(3) 0.5382(8) -0.0760(4) 0.111(4) Uani 1 1 d . . . . .
H34 H 0.000581 0.582840 -0.091271 0.134 Uiso 1 1 calc R U . . .
C33 C 0.0313(2) 0.5212(7) -0.0331(3) 0.094(3) Uani 1 1 d . . . . .
H33 H 0.049646 0.553475 -0.020769 0.112 Uiso 1 1 calc R U . . .
C37 C 0.33534(17) 0.2961(4) 0.2353(2) 0.0545(17) Uani 1 1 d . . . . .
C38 C 0.33317(17) 0.2259(4) 0.2093(2) 0.0540(16) Uani 1 1 d . . . . .
N5 N 0.3138(2) 0.0579(4) 0.0841(2) 0.0669(18) Uani 1 1 d . . . . .
N14 N 0.4783(2) 1.1561(7) 0.6463(4) 0.123(4) Uani 1 1 d . . . . .
N15 N 0.53370(18) 1.1934(6) 0.6724(3) 0.097(3) Uani 1 1 d . . . . .
N16 N 0.55379(19) 1.0808(7) 0.7074(3) 0.101(3) Uani 1 1 d . . . . .
N13 N 0.4973(2) 1.0390(8) 0.6764(4) 0.129(4) 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
O7 U1 U3 35.82(11) . . ?
O7 U1 O8 70.88(16) . . ?
O7 U1 O10 144.07(16) . . ?
O7 U1 O16 145.98(16) . . ?
O7 U1 O12 81.24(16) . . ?
O8 U1 U3 36.47(12) . . ?
O8 U1 O10 73.43(17) . . ?
O8 U1 O16 141.86(17) . . ?
O8 U1 O12 151.63(16) . . ?
O2 U1 U3 81.92(16) . . ?
O2 U1 O7 91.4(2) . . ?
O2 U1 O8 87.8(2) . . ?
O2 U1 O1 175.3(2) . . ?
O2 U1 O10 91.2(2) . . ?
O2 U1 O16 83.1(2) . . ?
O2 U1 O12 87.73(19) . . ?
O1 U1 U3 102.69(18) . . ?
O1 U1 O7 91.9(2) . . ?
O1 U1 O8 96.4(2) . . ?
O1 U1 O10 88.0(2) . . ?
O1 U1 O16 92.3(2) . . ?
O1 U1 O12 89.5(2) . . ?
O10 U1 U3 109.50(12) . . ?
O10 U1 O16 69.84(16) . . ?
O10 U1 O12 134.67(16) . . ?
O16 U1 U3 165.01(14) . . ?
O12 U1 U3 115.17(11) . . ?
O12 U1 O16 65.06(16) . . ?
O9 U2 U3 36.99(14) . . ?
O9 U2 O13 156.44(18) . . ?
O9 U2 O14 124.48(18) . . ?
O9 U2 O15 73.16(18) . . ?
O9 U2 C37 98.9(2) . . ?
O7 U2 U3 35.28(11) . . ?
O7 U2 O9 72.24(18) . . ?
O7 U2 O13 84.25(16) . . ?
O7 U2 O14 163.28(16) . . ?
O7 U2 O15 144.57(17) . . ?
O7 U2 C37 170.5(2) . . ?
O13 U2 U3 119.46(12) . . ?
O13 U2 O14 79.03(16) . . ?
O13 U2 O15 130.33(16) . . ?
O13 U2 C37 104.66(19) . . ?
O14 U2 U3 161.41(11) . . ?
O14 U2 C37 25.78(17) . . ?
O15 U2 U3 109.96(11) . . ?
O15 U2 O14 51.86(16) . . ?
O15 U2 C37 26.09(18) . . ?
O4 U2 U3 93.83(19) . . ?
O4 U2 O9 94.2(3) . . ?
O4 U2 O7 90.3(2) . . ?
O4 U2 O13 87.3(2) . . ?
O4 U2 O14 88.6(2) . . ?
O4 U2 O15 84.8(2) . . ?
O4 U2 O3 176.2(3) . . ?
O4 U2 C37 87.1(2) . . ?
O3 U2 U3 90.00(19) . . ?
O3 U2 O9 88.8(3) . . ?
O3 U2 O7 92.9(2) . . ?
O3 U2 O13 90.9(2) . . ?
O3 U2 O14 87.8(2) . . ?
O3 U2 O15 93.8(2) . . ?
O3 U2 C37 90.2(2) . . ?
C37 U2 U3 135.86(15) . . ?
U1 U3 U2 69.084(19) . . ?
O6 U3 U1 83.45(19) . . ?
O6 U3 U2 91.57(18) . . ?
O6 U3 O5 175.6(3) . . ?
O6 U3 O17 94.9(3) . . ?
O6 U3 O9 91.2(3) . . ?
O6 U3 O7 89.7(2) . . ?
O6 U3 O8 92.2(3) . . ?
O6 U3 O18 84.1(3) . . ?
O5 U3 U1 99.3(2) . . ?
O5 U3 U2 92.6(2) . . ?
O5 U3 O17 82.8(3) . . ?
O5 U3 O9 91.4(3) . . ?
O5 U3 O7 94.5(3) . . ?
O5 U3 O8 88.0(3) . . ?
O5 U3 O18 91.8(3) . . ?
O17 U3 U1 173.96(19) . . ?
O17 U3 U2 105.23(19) . . ?
O9 U3 U1 105.09(13) . . ?
O9 U3 U2 36.31(13) . . ?
O9 U3 O17 69.1(2) . . ?
O9 U3 O18 144.26(19) . . ?
O7 U3 U1 35.11(11) . . ?
O7 U3 U2 34.15(11) . . ?
O7 U3 O17 139.3(2) . . ?
O7 U3 O9 70.43(18) . . ?
O7 U3 O18 144.58(17) . . ?
O8 U3 U1 37.42(11) . . ?
O8 U3 U2 105.10(11) . . ?
O8 U3 O17 148.6(2) . . ?
O8 U3 O9 141.36(18) . . ?
O8 U3 O7 71.11(16) . . ?
O8 U3 O18 74.33(18) . . ?
O18 U3 U1 109.47(13) . . ?
O18 U3 U2 175.56(18) . . ?
O18 U3 O17 76.0(2) . . ?
U3 O17 H17A 108.8 . . ?
U3 O17 H17B 109.0 . . ?
H17A O17 H17B 104.4 . . ?
U2 O9 U3 106.7(2) . . ?
U1 O7 U3 109.07(18) . . ?
U2 O7 U1 139.7(2) . . ?
U2 O7 U3 110.56(19) . . ?
U3 O8 U1 106.11(19) . . ?
C1 O10 U1 130.3(5) . . ?
U1 O16 H16A 109.7 . . ?
U1 O16 H16B 109.5 . . ?
H16A O16 H16B 104.1 . . ?
C19 O12 U1 136.3(4) . . ?
C19 O13 U2 135.1(4) . . ?
C37 O14 U2 93.3(4) . . ?
C37 O15 U2 94.4(4) . . ?
C13 N1 C8 121.1(6) . . ?
C13 N1 C9 119.3(7) . . ?
C9 N1 C8 119.4(7) . . ?
C59 N12 C60 120.7(12) . . ?
C59 N12 C73 115.4(14) . . ?
C60 N12 C73 121.1(15) . . ?
C68 N17 C69 121.5(11) . . ?
C68 N17 C73 115.1(14) . . ?
C73 N17 C69 122.9(12) . . ?
C68 N18 C67 121.3(10) . . ?
C68 N18 C74 112.4(12) . . ?
C74 N18 C67 123.8(12) . . ?
C59 N11 C58 119.8(13) . . ?
C59 N11 C74 113.8(15) . . ?
C58 N11 C74 122.0(13) . . ?
C57 N10 C75 108.3(13) . . ?
C57 N10 C58 123.6(10) . . ?
C58 N10 C75 123.5(12) . . ?
C66 N19 C75 111.7(13) . . ?
C66 N19 C67 123.1(10) . . ?
C75 N19 C67 121.5(12) . . ?
C66 N20 C65 119.6(9) . . ?
C66 N20 C76 111.1(12) . . ?
C65 N20 C76 122.7(11) . . ?
C57 N9 C76 112.2(13) . . ?
C57 N9 C56 123.2(10) . . ?
C56 N9 C76 123.0(11) . . ?
C55 N8 C77 111.2(11) . . ?
C55 N8 C56 124.5(9) . . ?
C56 N8 C77 123.5(10) . . ?
C64 N21 C77 112.5(13) . . ?
C64 N21 C65 119.8(10) . . ?
C65 N21 C77 124.8(11) . . ?
C78 N22 C63 123.7(14) . . ?
C64 N22 C78 112.1(13) . . ?
C64 N22 C63 123.8(12) . . ?
C55 N7 C78 110.0(10) . . ?
C55 N7 C62 123.2(8) . . ?
C62 N7 C78 122.4(10) . . ?
C94 N38 C87 122.5(7) . 7_556 ?
C94 N38 C95 111.5(7) . . ?
C87 N38 C95 125.7(6) 7_556 . ?
C80 N23 C79 121.1(6) . . ?
C80 N23 C95 112.4(6) . . ?
C79 N23 C95 122.0(6) . . ?
C96 N24 C81 123.9(7) . . ?
C80 N24 C96 112.9(6) . . ?
C80 N24 C81 122.4(7) . . ?
C94 N37 C96 113.0(6) . . ?
C94 N37 C93 121.0(7) . . ?
C93 N37 C96 123.2(8) . . ?
C92 N36 C97 112.3(7) . . ?
C92 N36 C93 120.5(7) . . ?
C93 N36 C97 123.2(8) . . ?
C82 N25 C97 112.9(6) . . ?
C82 N25 C81 122.6(7) . . ?
C97 N25 C81 123.6(7) . . ?
C82 N26 C98 113.4(6) . . ?
C82 N26 C83 122.5(7) . . ?
C83 N26 C98 123.2(6) . . ?
C98 N35 C91 124.4(7) . . ?
C92 N35 C98 112.9(7) . . ?
C92 N35 C91 120.7(7) . . ?
C90 N34 C99 112.6(6) . . ?
C90 N34 C91 123.9(7) . . ?
C91 N34 C99 122.9(7) . . ?
C84 N27 C99 111.4(6) . . ?
C84 N27 C83 121.6(6) . . ?
C83 N27 C99 121.4(6) . . ?
C84 N28 C100 112.3(6) . . ?
C84 N28 C85 121.0(6) . . ?
C85 N28 C100 120.7(6) . . ?
C90 N33 C100 112.7(6) . . ?
C90 N33 C89 123.0(6) . . ?
C100 N33 C89 120.3(5) . . ?
C89 N32 C101 124.3(6) . . ?
C88 N32 C101 110.8(6) . . ?
C88 N32 C89 121.4(6) . . ?
C86 N29 C101 112.9(6) . . ?
C86 N29 C85 121.9(6) . . ?
C85 N29 C101 123.3(6) . . ?
C86 N30 C102 111.7(6) . . ?
C86 N30 C87 122.3(6) . . ?
C87 N30 C102 124.3(6) . . ?
C79 N31 C102 123.4(6) 7_556 . ?
C88 N31 C102 113.2(6) . . ?
C88 N31 C79 121.3(6) . 7_556 ?
O12 C19 O13 121.9(6) . . ?
O12 C19 C20 121.7(6) . . ?
O13 C19 C20 116.0(5) . . ?
C25 C20 C19 121.3(5) . . ?
C25 C20 C21 120.0(6) . . ?
C21 C20 C19 118.1(5) . . ?
C17 N2 C16 117.2(11) . . ?
C35 N4 C34 114.8(10) . . ?
N32 C101 H101 111.4 . . ?
N32 C101 C102 104.2(6) . . ?
N29 C101 N32 114.8(6) . . ?
N29 C101 H101 111.4 . . ?
N29 C101 C102 103.0(6) . . ?
C102 C101 H101 111.4 . . ?
O32 C84 N27 125.1(8) . . ?
O32 C84 N28 126.0(8) . . ?
N28 C84 N27 108.9(6) . . ?
N30 C102 C101 103.7(6) . . ?
N30 C102 H102 111.6 . . ?
N31 C102 N30 115.0(6) . . ?
N31 C102 C101 102.6(6) . . ?
N31 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.7(6) . . ?
C24 C25 H25 120.2 . . ?
C40 C39 H39 120.1 . . ?
C40 C39 C38 119.8(8) . . ?
C38 C39 H39 120.1 . . ?
N24 C96 N37 114.9(6) . . ?
N24 C96 H96 111.6 . . ?
N24 C96 C95 104.4(6) . . ?
N37 C96 H96 111.6 . . ?
N37 C96 C95 102.2(7) . . ?
C95 C96 H96 111.6 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0(8) . . ?
C40 C41 C44 119.5(8) . . ?
C42 C41 C44 120.4(8) . . ?
O27 C90 N34 126.3(7) . . ?
O27 C90 N33 125.8(8) . . ?
N33 C90 N34 107.9(6) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.9(8) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C38 C43 C42 120.4(8) . . ?
C38 C43 H43 119.8 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
N5 C44 C41 107.9(7) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N26 C98 H98 111.8 . . ?
N26 C98 C97 102.6(6) . . ?
N35 C98 N26 115.0(6) . . ?
N35 C98 H98 111.8 . . ?
N35 C98 C97 103.1(7) . . ?
C97 C98 H98 111.8 . . ?
C46 C45 H45 119.5 . . ?
N5 C45 H45 119.5 . . ?
N5 C45 C46 120.9(8) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(8) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 117.2(8) . . ?
C46 C47 C50 120.5(7) . . ?
C48 C47 C50 122.2(8) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(8) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
N5 C49 C48 120.5(7) . . ?
N5 C49 H49 119.8 . . ?
C51 C50 C47 119.7(7) . . ?
C54 C50 C47 122.4(7) . . ?
C54 C50 C51 117.5(8) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.1(9) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 118.7 . . ?
N6 C52 C51 122.7(9) . . ?
N6 C52 H52 118.7 . . ?
C54 C53 H53 118.2 . . ?
N6 C53 H53 118.2 . . ?
N6 C53 C54 123.5(9) . . ?
O29 C94 N38 127.3(9) . . ?
O29 C94 N37 125.2(8) . . ?
N38 C94 N37 107.3(7) . . ?
N34 C99 N27 114.9(6) . . ?
N34 C99 H99 111.6 . . ?
N34 C99 C100 103.3(6) . . ?
N27 C99 H99 111.6 . . ?
N27 C99 C100 103.4(6) . . ?
C100 C99 H99 111.6 . . ?
O31 C82 N25 125.7(8) . . ?
O31 C82 N26 126.7(8) . . ?
N26 C82 N25 107.7(7) . . ?
O30 C80 N23 126.2(7) . . ?
O30 C80 N24 126.9(7) . . ?
N24 C80 N23 106.8(6) . . ?
N28 C100 C99 103.6(5) . . ?
N28 C100 H100 111.9 . . ?
N33 C100 N28 113.9(6) . . ?
N33 C100 C99 103.2(5) . . ?
N33 C100 H100 111.9 . . ?
C99 C100 H100 111.9 . . ?
N33 C89 H89A 108.7 . . ?
N33 C89 H89B 108.7 . . ?
N32 C89 N33 114.4(6) . . ?
N32 C89 H89A 108.7 . . ?
N32 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
O33 C86 N29 126.2(7) . . ?
O33 C86 N30 125.3(7) . . ?
N29 C86 N30 108.4(6) . . ?
N38 C87 H87A 108.9 7_556 . ?
N38 C87 H87B 108.9 7_556 . ?
N30 C87 N38 113.6(6) . 7_556 ?
N30 C87 H87A 108.9 . . ?
N30 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
O28 C92 N36 125.7(8) . . ?
O28 C92 N35 126.9(8) . . ?
N35 C92 N36 107.3(8) . . ?
N23 C79 H79A 108.8 . . ?
N23 C79 H79B 108.8 . . ?
N31 C79 N23 113.9(6) 7_556 . ?
N31 C79 H79A 108.8 7_556 . ?
N31 C79 H79B 108.8 7_556 . ?
H79A C79 H79B 107.7 . . ?
O26 C88 N32 124.7(7) . . ?
O26 C88 N31 126.3(7) . . ?
N31 C88 N32 109.0(6) . . ?
C31 N3 C26 119.5(6) . . ?
C31 N3 C27 119.8(6) . . ?
C27 N3 C26 120.5(6) . . ?
N35 C91 H91A 108.7 . . ?
N35 C91 H91B 108.7 . . ?
N34 C91 N35 114.3(6) . . ?
N34 C91 H91A 108.7 . . ?
N34 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
N28 C85 N29 113.1(6) . . ?
N28 C85 H85A 109.0 . . ?
N28 C85 H85B 109.0 . . ?
N29 C85 H85A 109.0 . . ?
N29 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
N26 C83 N27 115.0(6) . . ?
N26 C83 H83A 108.5 . . ?
N26 C83 H83B 108.5 . . ?
N27 C83 H83A 108.5 . . ?
N27 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.9(8) . . ?
C53 C54 H54 120.6 . . ?
O10 C1 C2 115.3(7) . . ?
O11 C1 O10 124.3(7) . . ?
O11 C1 C2 120.4(7) . . ?
C7 C2 C1 120.8(7) . . ?
C7 C2 C3 118.6(7) . . ?
C3 C2 C1 120.5(7) . . ?
C2 C7 H7 119.6 . . ?
C2 C7 C6 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(7) . . ?
C5 C6 H6 119.7 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 C8 121.2(8) . . ?
C4 C5 C8 119.5(7) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.3(7) . . ?
C3 C4 H4 119.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
N1 C8 C5 114.1(6) . . ?
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 . . ?
N1 C13 H13 118.9 . . ?
N1 C13 C12 122.2(7) . . ?
C12 C13 H13 118.9 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.1(8) . . ?
C11 C12 H12 120.4 . . ?
C12 C11 C14 119.3(8) . . ?
C10 C11 C12 117.0(7) . . ?
C10 C11 C14 123.5(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.5(8) . . ?
C9 C10 H10 119.2 . . ?
N1 C9 C10 120.8(8) . . ?
N1 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C18 C14 C11 122.6(8) . . ?
C18 C14 C15 116.8(9) . . ?
C15 C14 C11 120.6(9) . . ?
C14 C18 H18 119.9 . . ?
C14 C18 C17 120.3(12) . . ?
C17 C18 H18 119.9 . . ?
N2 C17 C18 122.7(13) . . ?
N2 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
N2 C16 H16 117.6 . . ?
N2 C16 C15 124.7(13) . . ?
C15 C16 H16 117.6 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(12) . . ?
C16 C15 H15 120.8 . . ?
N36 C97 N25 114.8(7) . . ?
N36 C97 C98 103.9(7) . . ?
N36 C97 H97 111.5 . . ?
N25 C97 C98 103.1(6) . . ?
N25 C97 H97 111.5 . . ?
C98 C97 H97 111.5 . . ?
N24 C81 N25 114.0(6) . . ?
N24 C81 H81A 108.8 . . ?
N24 C81 H81B 108.8 . . ?
N25 C81 H81A 108.8 . . ?
N25 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
N38 C95 N23 114.0(6) . . ?
N38 C95 C96 105.4(6) . . ?
N38 C95 H95 111.4 . . ?
N23 C95 C96 102.7(6) . . ?
N23 C95 H95 111.4 . . ?
C96 C95 H95 111.4 . . ?
N7 C55 N8 110.9(8) . . ?
O18 C55 N8 123.3(12) . . ?
O18 C55 N7 125.7(11) . . ?
C55 O18 U3 124.5(5) . . ?
C53 N6 C52 118.3(8) . . ?
N19 C66 N20 107.8(10) . . ?
O24 C66 N19 125.6(15) . . ?
O24 C66 N20 126.7(15) . . ?
C24 C23 C22 119.7(6) . . ?
C24 C23 C26 119.3(7) . . ?
C22 C23 C26 120.6(7) . . ?
N8 C77 H77 111.5 . . ?
N8 C77 C78 104.0(9) . . ?
N21 C77 N8 114.3(10) . . ?
N21 C77 H77 111.5 . . ?
N21 C77 C78 103.3(10) . . ?
C78 C77 H77 111.5 . . ?
O19 C57 N10 124.1(15) . . ?
O19 C57 N9 126.7(16) . . ?
N9 C57 N10 109.2(10) . . ?
O22 C70 N15 127.2(12) . . ?
O22 C70 N16 126.5(11) . . ?
N15 C70 N16 106.3(9) . . ?
N22 C78 N7 112.4(9) . . ?
N22 C78 C77 103.6(11) . . ?
N22 C78 H78 112.6 . . ?
N7 C78 C77 102.2(10) . . ?
N7 C78 H78 112.6 . . ?
C77 C78 H78 112.6 . . ?
N7 C62 H62A 108.9 . . ?
N7 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
N15 C62 N7 113.2(9) 5_676 . ?
N15 C62 H62A 108.9 5_676 . ?
N15 C62 H62B 108.9 5_676 . ?
N37 C93 H93A 108.8 . . ?
N37 C93 H93B 108.8 . . ?
N36 C93 N37 113.8(7) . . ?
N36 C93 H93A 108.8 . . ?
N36 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
O23 C68 N17 128.0(14) . . ?
O23 C68 N18 125.4(13) . . ?
N17 C68 N18 106.6(11) . . ?
N21 C64 N22 107.5(12) . . ?
O25 C64 N21 128.5(17) . . ?
O25 C64 N22 124.0(16) . . ?
O20 C59 N12 127.2(17) . . ?
O20 C59 N11 126.9(19) . . ?
N12 C59 N11 105.9(12) . . ?
N20 C65 N21 113.0(8) . . ?
N20 C65 H65A 109.0 . . ?
N20 C65 H65B 109.0 . . ?
N21 C65 H65A 109.0 . . ?
N21 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C72 C71 H71 111.5 . . ?
N14 C71 H71 111.5 . . ?
N14 C71 C72 104.5(11) . . ?
N14 C71 N15 113.4(11) . . ?
N15 C71 H71 111.5 . . ?
N15 C71 C72 104.0(9) . . ?
O21 C61 N14 126.6(12) . . ?
O21 C61 N13 124.6(14) . . ?
N14 C61 N13 108.8(12) . . ?
N20 C76 N9 114.6(10) . . ?
N20 C76 H76 111.4 . . ?
N20 C76 C75 104.5(11) . . ?
N9 C76 H76 111.4 . . ?
N9 C76 C75 103.0(11) . . ?
C75 C76 H76 111.4 . . ?
N22 C63 H63A 108.7 . . ?
N22 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
N14 C63 N22 114.0(10) 5_676 . ?
N14 C63 H63A 108.7 5_676 . ?
N14 C63 H63B 108.7 5_676 . ?
N10 C75 C76 106.4(11) . . ?
N10 C75 H75 110.9 . . ?
N19 C75 N10 113.8(11) . . ?
N19 C75 C76 103.7(12) . . ?
N19 C75 H75 110.9 . . ?
C76 C75 H75 110.9 . . ?
N9 C56 N8 115.3(9) . . ?
N9 C56 H56A 108.5 . . ?
N9 C56 H56B 108.5 . . ?
N8 C56 H56A 108.5 . . ?
N8 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
N18 C67 N19 115.0(9) . . ?
N18 C67 H67A 108.5 . . ?
N18 C67 H67B 108.5 . . ?
N19 C67 H67A 108.5 . . ?
N19 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
N11 C58 N10 117.4(11) . . ?
N11 C58 H58A 108.0 . . ?
N11 C58 H58B 108.0 . . ?
N10 C58 H58A 108.0 . . ?
N10 C58 H58B 108.0 . . ?
H58A C58 H58B 107.2 . . ?
N17 C69 H69A 108.4 . . ?
N17 C69 H69B 108.4 . . ?
N17 C69 N16 115.4(9) . . ?
H69A C69 H69B 107.5 . . ?
N16 C69 H69A 108.4 . . ?
N16 C69 H69B 108.4 . . ?
N12 C60 H60A 108.6 . . ?
N12 C60 H60B 108.6 . . ?
N12 C60 N13 114.4(11) . . ?
H60A C60 H60B 107.6 . . ?
N13 C60 H60A 108.6 . . ?
N13 C60 H60B 108.6 . . ?
N12 C73 H73 112.0 . . ?
N12 C73 C74 101.5(13) . . ?
N17 C73 N12 116.8(10) . . ?
N17 C73 H73 112.0 . . ?
N17 C73 C74 101.5(11) . . ?
C74 C73 H73 112.0 . . ?
C71 C72 H72 111.3 . . ?
N16 C72 C71 101.9(11) . . ?
N16 C72 H72 111.3 . . ?
N16 C72 N13 117.8(12) . . ?
N13 C72 C71 102.4(10) . . ?
N13 C72 H72 111.3 . . ?
N18 C74 N11 114.4(11) . . ?
N18 C74 C73 104.4(11) . . ?
N18 C74 H74 111.5 . . ?
N11 C74 C73 103.2(11) . . ?
N11 C74 H74 111.5 . . ?
C73 C74 H74 111.5 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.1 . . ?
N3 C26 C23 113.7(6) . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N3 C31 H31 119.2 . . ?
N3 C31 C30 121.6(7) . . ?
C30 C31 H31 119.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.7(7) . . ?
C29 C30 H30 120.2 . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 C32 122.3(7) . . ?
C28 C29 C32 119.1(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(7) . . ?
C27 C28 H28 120.2 . . ?
N3 C27 C28 120.6(7) . . ?
N3 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C36 C32 C29 120.4(8) . . ?
C36 C32 C33 117.0(8) . . ?
C33 C32 C29 122.4(8) . . ?
C32 C36 H36 120.3 . . ?
C32 C36 C35 119.4(10) . . ?
C35 C36 H36 120.3 . . ?
N4 C35 C36 124.9(10) . . ?
N4 C35 H35 117.5 . . ?
C36 C35 H35 117.5 . . ?
N4 C34 H34 116.9 . . ?
N4 C34 C33 126.2(12) . . ?
C33 C34 H34 116.9 . . ?
C32 C33 C34 117.7(10) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
O14 C37 U2 60.9(4) . . ?
O14 C37 O15 120.3(6) . . ?
O14 C37 C38 121.1(6) . . ?
O15 C37 U2 59.5(4) . . ?
O15 C37 C38 118.6(7) . . ?
C38 C37 U2 176.9(5) . . ?
C39 C38 C37 120.2(7) . . ?
C43 C38 C39 118.9(7) . . ?
C43 C38 C37 120.9(7) . . ?
C45 N5 C44 119.8(8) . . ?
C45 N5 C49 120.5(7) . . ?
C49 N5 C44 119.4(7) . . ?
C61 N14 C71 111.4(12) . . ?
C61 N14 C63 121.6(11) . 5_676 ?
C63 N14 C71 126.2(13) 5_676 . ?
C70 N15 C62 119.3(9) . 5_676 ?
C70 N15 C71 112.2(11) . . ?
C62 N15 C71 124.3(10) 5_676 . ?
C70 N16 C69 122.0(9) . . ?
C70 N16 C72 115.1(11) . . ?
C72 N16 C69 121.6(11) . . ?
C61 N13 C60 123.6(12) . . ?
C61 N13 C72 112.7(13) . . ?
C72 N13 C60 122.7(12) . . ?
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 3.7091(10) . ?
U1 O7 2.257(5) . ?
U1 O8 2.346(4) . ?
U1 O2 1.777(5) . ?
U1 O1 1.779(5) . ?
U1 O10 2.375(5) . ?
U1 O16 2.536(5) . ?
U1 O12 2.483(4) . ?
U2 U3 3.7233(8) . ?
U2 O9 2.302(5) . ?
U2 O7 2.233(5) . ?
U2 O13 2.361(5) . ?
U2 O14 2.521(5) . ?
U2 O15 2.489(5) . ?
U2 O4 1.757(5) . ?
U2 O3 1.772(5) . ?
U2 C37 2.881(7) . ?
U3 O6 1.799(8) . ?
U3 O5 1.814(8) . ?
U3 O17 2.827(9) . ?
U3 O9 2.339(6) . ?
U3 O7 2.297(4) . ?
U3 O8 2.295(5) . ?
U3 O18 2.496(5) . ?
O22 C70 1.204(11) . ?
O19 C57 1.225(12) . ?
O20 C59 1.215(15) . ?
O21 C61 1.248(15) . ?
O30 C80 1.218(8) . ?
O31 C82 1.212(9) . ?
O32 C84 1.227(9) . ?
O33 C86 1.225(8) . ?
O26 C88 1.220(8) . ?
O27 C90 1.221(9) . ?
O28 C92 1.216(10) . ?
O29 C94 1.202(9) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8503 . ?
O10 C1 1.285(9) . ?
O16 H16A 0.8571 . ?
O16 H16B 0.8565 . ?
O12 C19 1.239(7) . ?
O13 C19 1.293(7) . ?
O14 C37 1.255(8) . ?
O15 C37 1.271(8) . ?
O11 C1 1.233(9) . ?
O23 C68 1.222(12) . ?
N1 C8 1.503(9) . ?
N1 C13 1.328(10) . ?
N1 C9 1.334(10) . ?
N12 C59 1.36(2) . ?
N12 C60 1.406(19) . ?
N12 C73 1.443(14) . ?
N17 C68 1.360(15) . ?
N17 C69 1.446(17) . ?
N17 C73 1.433(15) . ?
N18 C68 1.384(16) . ?
N18 C67 1.446(16) . ?
N18 C74 1.431(14) . ?
N11 C59 1.365(18) . ?
N11 C58 1.43(2) . ?
N11 C74 1.451(15) . ?
N10 C57 1.390(18) . ?
N10 C75 1.480(14) . ?
N10 C58 1.460(19) . ?
N19 C66 1.347(16) . ?
N19 C75 1.447(15) . ?
N19 C67 1.465(17) . ?
N20 C66 1.377(16) . ?
N20 C65 1.419(16) . ?
N20 C76 1.421(14) . ?
N9 C57 1.369(17) . ?
N9 C76 1.465(13) . ?
N9 C56 1.427(16) . ?
N8 C55 1.342(13) . ?
N8 C77 1.441(12) . ?
N8 C56 1.429(16) . ?
N21 C77 1.440(13) . ?
N21 C64 1.364(16) . ?
N21 C65 1.424(17) . ?
N22 C78 1.433(14) . ?
N22 C64 1.370(18) . ?
N22 C63 1.447(18) . ?
N7 C55 1.335(14) . ?
N7 C78 1.484(11) . ?
N7 C62 1.472(15) . ?
N38 C94 1.369(9) . ?
N38 C87 1.444(10) 7_556 ?
N38 C95 1.445(9) . ?
N23 C80 1.382(9) . ?
N23 C79 1.453(9) . ?
N23 C95 1.466(9) . ?
N24 C96 1.443(10) . ?
N24 C80 1.374(9) . ?
N24 C81 1.450(10) . ?
N37 C96 1.448(10) . ?
N37 C94 1.389(11) . ?
N37 C93 1.447(11) . ?
N36 C92 1.383(10) . ?
N36 C97 1.438(11) . ?
N36 C93 1.436(10) . ?
N25 C82 1.369(10) . ?
N25 C97 1.456(10) . ?
N25 C81 1.462(9) . ?
N26 C98 1.459(9) . ?
N26 C82 1.356(9) . ?
N26 C83 1.440(10) . ?
N35 C98 1.444(10) . ?
N35 C92 1.378(10) . ?
N35 C91 1.457(9) . ?
N34 C90 1.369(10) . ?
N34 C99 1.445(9) . ?
N34 C91 1.430(9) . ?
N27 C84 1.373(10) . ?
N27 C99 1.461(9) . ?
N27 C83 1.445(9) . ?
N28 C84 1.364(9) . ?
N28 C100 1.449(8) . ?
N28 C85 1.442(9) . ?
N33 C90 1.363(9) . ?
N33 C100 1.446(8) . ?
N33 C89 1.450(9) . ?
N32 C101 1.459(9) . ?
N32 C89 1.430(9) . ?
N32 C88 1.381(9) . ?
N29 C101 1.448(9) . ?
N29 C86 1.361(9) . ?
N29 C85 1.445(9) . ?
N30 C102 1.451(9) . ?
N30 C86 1.378(9) . ?
N30 C87 1.439(9) . ?
N31 C102 1.450(9) . ?
N31 C79 1.442(9) 7_556 ?
N31 C88 1.354(9) . ?
C19 C20 1.477(8) . ?
C20 C25 1.378(8) . ?
C20 C21 1.386(9) . ?
N2 C17 1.310(16) . ?
N2 C16 1.313(17) . ?
N4 C35 1.290(14) . ?
N4 C34 1.301(15) . ?
O24 C66 1.208(12) . ?
O25 C64 1.201(14) . ?
C101 H101 0.9800 . ?
C101 C102 1.552(10) . ?
C102 H102 0.9800 . ?
C25 H25 0.9300 . ?
C25 C24 1.391(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(12) . ?
C39 C38 1.397(10) . ?
C96 H96 0.9800 . ?
C96 C95 1.524(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.359(12) . ?
C41 C42 1.364(12) . ?
C41 C44 1.526(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(11) . ?
C43 H43 0.9300 . ?
C43 C38 1.367(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 N5 1.510(10) . ?
C98 H98 0.9800 . ?
C98 C97 1.548(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.354(11) . ?
C45 N5 1.334(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(11) . ?
C47 C48 1.402(10) . ?
C47 C50 1.486(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.372(12) . ?
C49 H49 0.9300 . ?
C49 N5 1.341(11) . ?
C50 C51 1.392(11) . ?
C50 C54 1.376(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.371(12) . ?
C52 H52 0.9300 . ?
C52 N6 1.324(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(12) . ?
C53 N6 1.307(11) . ?
C99 H99 0.9800 . ?
C99 C100 1.545(10) . ?
C100 H100 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
N3 C26 1.486(9) . ?
N3 C31 1.334(9) . ?
N3 C27 1.348(9) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.361(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C54 H54 0.9300 . ?
C1 C2 1.493(10) . ?
C2 C7 1.374(10) . ?
C2 C3 1.415(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(10) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(11) . ?
C5 C4 1.375(11) . ?
C5 C8 1.509(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(10) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.367(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.396(10) . ?
C11 C10 1.363(12) . ?
C11 C14 1.496(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.360(12) . ?
C9 H9 0.9300 . ?
C14 C18 1.357(14) . ?
C14 C15 1.401(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.405(13) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.381(15) . ?
C15 H15 0.9300 . ?
C97 H97 0.9800 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C95 H95 0.9800 . ?
C55 O18 1.260(10) . ?
C23 C22 1.393(10) . ?
C23 C26 1.529(9) . ?
C77 H77 0.9800 . ?
C77 C78 1.529(18) . ?
C70 N15 1.370(13) . ?
C70 N16 1.371(14) . ?
C78 H78 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N15 1.433(15) 5_676 ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C71 H71 0.9800 . ?
C71 C72 1.538(19) . ?
C71 N14 1.444(14) . ?
C71 N15 1.463(13) . ?
C61 N14 1.352(16) . ?
C61 N13 1.365(15) . ?
C76 H76 0.9800 . ?
C76 C75 1.494(19) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 N14 1.427(15) 5_676 ?
C75 H75 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 N16 1.446(16) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 N13 1.480(18) . ?
C73 H73 0.9800 . ?
C73 C74 1.56(2) . ?
C72 H72 0.9800 . ?
C72 N16 1.436(13) . ?
C72 N13 1.437(17) . ?
C74 H74 0.9800 . ?
C22 H22 0.9300 . ?
C22 C21 1.385(9) . ?
C21 H21 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.365(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.368(10) . ?
C29 C28 1.390(10) . ?
C29 C32 1.513(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.370(10) . ?
C27 H27 0.9300 . ?
C32 C36 1.361(11) . ?
C32 C33 1.370(13) . ?
C36 H36 0.9300 . ?
C36 C35 1.407(13) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.407(13) . ?
C33 H33 0.9300 . ?
C37 C38 1.486(10) . ?
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 O10 C1 O11 -2.5(14) . . . . ?
U1 O10 C1 C2 175.7(4) . . . . ?
U1 O12 C19 O13 -33.8(10) . . . . ?
U1 O12 C19 C20 154.3(4) . . . . ?
U2 O13 C19 O12 -28.2(9) . . . . ?
U2 O13 C19 C20 144.1(5) . . . . ?
U2 O14 C37 O15 -2.9(7) . . . . ?
U2 O14 C37 C38 177.3(6) . . . . ?
U2 O15 C37 O14 3.0(7) . . . . ?
U2 O15 C37 C38 -177.2(5) . . . . ?
O22 C70 N15 C62 -13.8(16) . . . 5_676 ?
O22 C70 N15 C71 -171.6(10) . . . . ?
O22 C70 N16 C69 8.2(17) . . . . ?
O22 C70 N16 C72 175.3(10) . . . . ?
O21 C61 N14 C71 174.8(14) . . . . ?
O21 C61 N14 C63 5(2) . . . 5_676 ?
O21 C61 N13 C60 -5(2) . . . . ?
O21 C61 N13 C72 -173.2(13) . . . . ?
O10 C1 C2 C7 1.6(11) . . . . ?
O10 C1 C2 C3 -174.5(7) . . . . ?
O12 C19 C20 C25 157.3(6) . . . . ?
O12 C19 C20 C21 -31.1(9) . . . . ?
O13 C19 C20 C25 -15.0(9) . . . . ?
O13 C19 C20 C21 156.6(6) . . . . ?
O14 C37 C38 C39 177.4(7) . . . . ?
O14 C37 C38 C43 -4.7(11) . . . . ?
O15 C37 C38 C39 -2.4(11) . . . . ?
O15 C37 C38 C43 175.5(7) . . . . ?
O11 C1 C2 C7 179.9(9) . . . . ?
O11 C1 C2 C3 3.8(13) . . . . ?
N1 C13 C12 C11 -1.1(12) . . . . ?
N12 C60 N13 C61 113.4(15) . . . . ?
N12 C60 N13 C72 -79.0(18) . . . . ?
N12 C73 C74 N18 120.1(9) . . . . ?
N12 C73 C74 N11 0.3(11) . . . . ?
N17 C69 N16 C70 -108.2(13) . . . . ?
N17 C69 N16 C72 85.5(14) . . . . ?
N17 C73 C74 N18 -0.6(11) . . . . ?
N17 C73 C74 N11 -120.4(9) . . . . ?
N20 C76 C75 N10 112.5(9) . . . . ?
N20 C76 C75 N19 -7.7(11) . . . . ?
N9 C76 C75 N10 -7.6(12) . . . . ?
N9 C76 C75 N19 -127.8(8) . . . . ?
N8 C55 O18 U3 -93.9(10) . . . . ?
N8 C77 C78 N22 126.5(8) . . . . ?
N8 C77 C78 N7 9.5(11) . . . . ?
N21 C77 C78 N22 6.8(10) . . . . ?
N21 C77 C78 N7 -110.2(8) . . . . ?
N7 C55 O18 U3 88.2(11) . . . . ?
N24 C96 C95 N38 126.7(6) . . . . ?
N24 C96 C95 N23 7.1(7) . . . . ?
N37 C96 C95 N38 6.7(7) . . . . ?
N37 C96 C95 N23 -112.9(6) . . . . ?
N26 C98 C97 N36 115.0(7) . . . . ?
N26 C98 C97 N25 -5.0(8) . . . . ?
N35 C98 C97 N36 -4.8(8) . . . . ?
N35 C98 C97 N25 -124.8(7) . . . . ?
N34 C99 C100 N28 123.0(6) . . . . ?
N34 C99 C100 N33 4.1(7) . . . . ?
N27 C99 C100 N28 3.0(7) . . . . ?
N27 C99 C100 N33 -116.0(6) . . . . ?
N32 C101 C102 N30 121.1(6) . . . . ?
N32 C101 C102 N31 1.1(7) . . . . ?
N29 C101 C102 N30 0.9(7) . . . . ?
N29 C101 C102 N31 -119.1(6) . . . . ?
C19 C20 C25 C24 171.6(6) . . . . ?
C19 C20 C21 C22 -170.7(7) . . . . ?
C20 C25 C24 C23 -0.2(10) . . . . ?
N2 C16 C15 C14 2.6(17) . . . . ?
N4 C34 C33 C32 0.4(19) . . . . ?
C101 N32 C89 N33 84.4(8) . . . . ?
C101 N32 C88 O26 176.2(7) . . . . ?
C101 N32 C88 N31 -3.3(8) . . . . ?
C101 N29 C86 O33 -173.3(7) . . . . ?
C101 N29 C86 N30 5.5(8) . . . . ?
C101 N29 C85 N28 -76.5(9) . . . . ?
C84 N27 C99 N34 -117.5(7) . . . . ?
C84 N27 C99 C100 -5.8(8) . . . . ?
C84 N27 C83 N26 119.3(8) . . . . ?
C84 N28 C100 N33 111.9(7) . . . . ?
C84 N28 C100 C99 0.6(7) . . . . ?
C84 N28 C85 N29 -122.5(7) . . . . ?
C102 N30 C86 O33 174.0(7) . . . . ?
C102 N30 C86 N29 -4.8(8) . . . . ?
C102 N30 C87 N38 81.4(9) . . . 7_556 ?
C102 N31 C88 O26 -175.3(7) . . . . ?
C102 N31 C88 N32 4.2(8) . . . . ?
C25 C20 C21 C22 1.0(11) . . . . ?
C25 C24 C23 C22 -0.9(11) . . . . ?
C25 C24 C23 C26 -174.3(6) . . . . ?
C39 C40 C41 C42 -2.7(15) . . . . ?
C39 C40 C41 C44 175.1(9) . . . . ?
C96 N24 C80 O30 178.3(7) . . . . ?
C96 N24 C80 N23 -1.6(8) . . . . ?
C96 N24 C81 N25 81.8(9) . . . . ?
C96 N37 C94 O29 -175.5(8) . . . . ?
C96 N37 C94 N38 -0.6(9) . . . . ?
C96 N37 C93 N36 -83.2(11) . . . . ?
C40 C39 C38 C43 1.6(13) . . . . ?
C40 C39 C38 C37 179.5(8) . . . . ?
C40 C41 C42 C43 2.2(15) . . . . ?
C40 C41 C44 N5 -73.9(11) . . . . ?
C41 C42 C43 C38 0.3(14) . . . . ?
C41 C44 N5 C45 89.8(9) . . . . ?
C41 C44 N5 C49 -84.3(9) . . . . ?
C90 N34 C99 N27 110.7(7) . . . . ?
C90 N34 C99 C100 -1.1(8) . . . . ?
C90 N34 C91 N35 -112.5(9) . . . . ?
C90 N33 C100 N28 -117.6(7) . . . . ?
C90 N33 C100 C99 -6.0(8) . . . . ?
C90 N33 C89 N32 127.7(7) . . . . ?
C42 C41 C44 N5 103.8(9) . . . . ?
C42 C43 C38 C39 -2.2(13) . . . . ?
C42 C43 C38 C37 179.9(8) . . . . ?
C44 C41 C42 C43 -175.6(8) . . . . ?
C98 N26 C82 O31 175.8(8) . . . . ?
C98 N26 C82 N25 -4.2(9) . . . . ?
C98 N26 C83 N27 77.0(10) . . . . ?
C98 N35 C92 O28 -177.0(8) . . . . ?
C98 N35 C92 N36 3.2(9) . . . . ?
C98 N35 C91 N34 -88.4(10) . . . . ?
C45 C46 C47 C48 -2.9(12) . . . . ?
C45 C46 C47 C50 179.9(7) . . . . ?
C46 C45 N5 C44 -172.3(7) . . . . ?
C46 C45 N5 C49 1.7(12) . . . . ?
C46 C47 C48 C49 3.9(11) . . . . ?
C46 C47 C50 C51 -48.5(11) . . . . ?
C46 C47 C50 C54 124.8(9) . . . . ?
C47 C48 C49 N5 -2.2(12) . . . . ?
C47 C50 C51 C52 174.6(8) . . . . ?
C47 C50 C54 C53 -173.1(8) . . . . ?
C48 C47 C50 C51 134.5(9) . . . . ?
C48 C47 C50 C54 -52.2(11) . . . . ?
C48 C49 N5 C44 173.4(7) . . . . ?
C48 C49 N5 C45 -0.7(11) . . . . ?
C50 C47 C48 C49 -179.0(7) . . . . ?
C50 C51 C52 N6 -1.6(15) . . . . ?
C51 C50 C54 C53 0.4(14) . . . . ?
C51 C52 N6 C53 0.7(15) . . . . ?
C94 N38 C95 N23 104.1(7) . . . . ?
C94 N38 C95 C96 -7.7(8) . . . . ?
C94 N37 C96 N24 -116.4(8) . . . . ?
C94 N37 C96 C95 -3.9(8) . . . . ?
C94 N37 C93 N36 117.1(9) . . . . ?
C99 N34 C90 O27 179.2(8) . . . . ?
C99 N34 C90 N33 -2.5(9) . . . . ?
C99 N34 C91 N35 76.8(10) . . . . ?
C99 N27 C84 O32 -174.2(7) . . . . ?
C99 N27 C84 N28 6.4(8) . . . . ?
C99 N27 C83 N26 -89.5(9) . . . . ?
C82 N25 C97 N36 -109.2(8) . . . . ?
C82 N25 C97 C98 3.1(9) . . . . ?
C82 N25 C81 N24 111.2(9) . . . . ?
C82 N26 C98 N35 117.0(7) . . . . ?
C82 N26 C98 C97 5.9(9) . . . . ?
C82 N26 C83 N27 -114.7(8) . . . . ?
C80 N23 C79 N31 120.8(7) . . . 7_556 ?
C80 N23 C95 N38 -122.2(7) . . . . ?
C80 N23 C95 C96 -8.7(7) . . . . ?
C80 N24 C96 N37 107.4(7) . . . . ?
C80 N24 C96 C95 -3.8(8) . . . . ?
C80 N24 C81 N25 -109.0(8) . . . . ?
C100 N28 C84 O32 176.3(7) . . . . ?
C100 N28 C84 N27 -4.3(8) . . . . ?
C100 N28 C85 N29 86.8(8) . . . . ?
C100 N33 C90 O27 -176.2(8) . . . . ?
C100 N33 C90 N34 5.5(9) . . . . ?
C100 N33 C89 N32 -76.4(8) . . . . ?
C89 N33 C90 O27 -18.7(12) . . . . ?
C89 N33 C90 N34 163.0(7) . . . . ?
C89 N33 C100 N28 84.3(8) . . . . ?
C89 N33 C100 C99 -164.2(6) . . . . ?
C89 N32 C101 N29 -87.8(8) . . . . ?
C89 N32 C101 C102 160.2(6) . . . . ?
C89 N32 C88 O26 16.5(11) . . . . ?
C89 N32 C88 N31 -163.0(6) . . . . ?
C86 N29 C101 N32 -116.5(7) . . . . ?
C86 N29 C101 C102 -3.9(7) . . . . ?
C86 N29 C85 N28 120.4(7) . . . . ?
C86 N30 C102 N31 113.5(7) . . . . ?
C86 N30 C102 C101 2.3(8) . . . . ?
C86 N30 C87 N38 -114.6(8) . . . 7_556 ?
C87 N38 C94 O29 6.4(12) 7_556 . . . ?
C87 N38 C94 N37 -168.3(6) 7_556 . . . ?
C87 N38 C95 N23 -82.4(8) 7_556 . . . ?
C87 N38 C95 C96 165.7(6) 7_556 . . . ?
C87 N30 C102 N31 -81.1(8) . . . . ?
C87 N30 C102 C101 167.8(6) . . . . ?
C87 N30 C86 O33 8.3(12) . . . . ?
C87 N30 C86 N29 -170.6(6) . . . . ?
C92 N36 C97 N25 118.9(7) . . . . ?
C92 N36 C97 C98 7.1(9) . . . . ?
C92 N36 C93 N37 -120.1(9) . . . . ?
C92 N35 C98 N26 -109.7(8) . . . . ?
C92 N35 C98 C97 1.1(8) . . . . ?
C92 N35 C91 N34 108.8(9) . . . . ?
C79 N23 C80 O30 -16.3(11) . . . . ?
C79 N23 C80 N24 163.6(6) . . . . ?
C79 N23 C95 N38 81.2(8) . . . . ?
C79 N23 C95 C96 -165.3(6) . . . . ?
C79 N31 C102 N30 81.6(8) 7_556 . . . ?
C79 N31 C102 C101 -166.6(6) 7_556 . . . ?
C79 N31 C88 O26 -11.5(11) 7_556 . . . ?
C79 N31 C88 N32 168.0(6) 7_556 . . . ?
C88 N32 C101 N29 113.1(7) . . . . ?
C88 N32 C101 C102 1.2(7) . . . . ?
C88 N32 C89 N33 -118.6(7) . . . . ?
C88 N31 C102 N30 -115.0(7) . . . . ?
C88 N31 C102 C101 -3.2(7) . . . . ?
N3 C31 C30 C29 -0.6(13) . . . . ?
C91 N35 C98 N26 86.2(9) . . . . ?
C91 N35 C98 C97 -162.9(7) . . . . ?
C91 N35 C92 O28 -12.4(13) . . . . ?
C91 N35 C92 N36 167.8(7) . . . . ?
C91 N34 C90 O27 7.7(13) . . . . ?
C91 N34 C90 N33 -174.0(7) . . . . ?
C91 N34 C99 N27 -77.7(9) . . . . ?
C91 N34 C99 C100 170.4(6) . . . . ?
C24 C23 C22 C21 2.1(11) . . . . ?
C24 C23 C26 N3 -85.8(9) . . . . ?
C85 N28 C84 O32 23.4(11) . . . . ?
C85 N28 C84 N27 -157.2(6) . . . . ?
C85 N28 C100 N33 -95.1(7) . . . . ?
C85 N28 C100 C99 153.6(6) . . . . ?
C85 N29 C101 N32 79.0(8) . . . . ?
C85 N29 C101 C102 -168.3(6) . . . . ?
C85 N29 C86 O33 -8.6(11) . . . . ?
C85 N29 C86 N30 170.2(6) . . . . ?
C83 N26 C98 N35 -73.7(9) . . . . ?
C83 N26 C98 C97 175.1(7) . . . . ?
C83 N26 C82 O31 6.4(13) . . . . ?
C83 N26 C82 N25 -173.5(7) . . . . ?
C83 N27 C84 O32 -20.4(12) . . . . ?
C83 N27 C84 N28 160.2(6) . . . . ?
C83 N27 C99 N34 88.6(8) . . . . ?
C83 N27 C99 C100 -159.6(6) . . . . ?
C54 C50 C51 C52 1.0(14) . . . . ?
C54 C53 N6 C52 0.8(15) . . . . ?
C1 C2 C7 C6 -177.1(7) . . . . ?
C1 C2 C3 C4 177.0(7) . . . . ?
C2 C7 C6 C5 0.4(12) . . . . ?
C7 C2 C3 C4 0.9(11) . . . . ?
C7 C6 C5 C4 0.3(11) . . . . ?
C7 C6 C5 C8 177.9(7) . . . . ?
C6 C5 C4 C3 -0.3(12) . . . . ?
C6 C5 C8 N1 81.9(10) . . . . ?
C5 C4 C3 C2 -0.3(12) . . . . ?
C4 C5 C8 N1 -100.6(9) . . . . ?
C3 C2 C7 C6 -1.0(11) . . . . ?
C8 N1 C13 C12 -175.1(7) . . . . ?
C8 N1 C9 C10 176.1(8) . . . . ?
C8 C5 C4 C3 -178.0(7) . . . . ?
C13 N1 C8 C5 -54.6(11) . . . . ?
C13 N1 C9 C10 -1.0(13) . . . . ?
C13 C12 C11 C10 -0.6(12) . . . . ?
C13 C12 C11 C14 176.4(7) . . . . ?
C12 C11 C10 C9 1.5(13) . . . . ?
C12 C11 C14 C18 23.3(12) . . . . ?
C12 C11 C14 C15 -155.7(8) . . . . ?
C11 C10 C9 N1 -0.7(14) . . . . ?
C11 C14 C18 C17 -175.9(8) . . . . ?
C11 C14 C15 C16 175.5(8) . . . . ?
C10 C11 C14 C18 -160.0(9) . . . . ?
C10 C11 C14 C15 21.1(12) . . . . ?
C9 N1 C8 C5 128.3(8) . . . . ?
C9 N1 C13 C12 2.0(12) . . . . ?
C14 C11 C10 C9 -175.4(8) . . . . ?
C14 C18 C17 N2 -1.7(17) . . . . ?
C18 C14 C15 C16 -3.5(13) . . . . ?
C17 N2 C16 C15 -1.1(19) . . . . ?
C16 N2 C17 C18 0.5(18) . . . . ?
C15 C14 C18 C17 3.1(14) . . . . ?
C97 N36 C92 O28 173.6(8) . . . . ?
C97 N36 C92 N35 -6.6(9) . . . . ?
C97 N36 C93 N37 84.2(12) . . . . ?
C97 N25 C82 O31 -179.5(8) . . . . ?
C97 N25 C82 N26 0.4(9) . . . . ?
C97 N25 C81 N24 -81.0(10) . . . . ?
C81 N24 C96 N37 -82.6(9) . . . . ?
C81 N24 C96 C95 166.3(6) . . . . ?
C81 N24 C80 O30 8.1(11) . . . . ?
C81 N24 C80 N23 -171.8(6) . . . . ?
C81 N25 C82 O31 -10.5(13) . . . . ?
C81 N25 C82 N26 169.5(7) . . . . ?
C81 N25 C97 N36 81.9(9) . . . . ?
C81 N25 C97 C98 -165.8(7) . . . . ?
C95 N38 C94 O29 -179.9(8) . . . . ?
C95 N38 C94 N37 5.4(8) . . . . ?
C95 N23 C80 O30 -173.1(7) . . . . ?
C95 N23 C80 N24 6.7(7) . . . . ?
C95 N23 C79 N31 -84.6(8) . . . 7_556 ?
C55 N8 C77 N21 108.4(13) . . . . ?
C55 N8 C77 C78 -3.6(11) . . . . ?
C55 N8 C56 N9 -111.1(11) . . . . ?
C55 N7 C78 N22 -123.5(13) . . . . ?
C55 N7 C78 C77 -13.0(11) . . . . ?
C55 N7 C62 N15 124.1(10) . . . 5_676 ?
N6 C53 C54 C50 -1.4(15) . . . . ?
C66 N19 C75 N10 -113.1(13) . . . . ?
C66 N19 C75 C76 2.0(11) . . . . ?
C66 N19 C67 N18 119.5(11) . . . . ?
C66 N20 C65 N21 -128.7(10) . . . . ?
C66 N20 C76 N9 123.2(13) . . . . ?
C66 N20 C76 C75 11.2(11) . . . . ?
C23 C22 C21 C20 -2.1(12) . . . . ?
C77 N8 C55 N7 -4.9(11) . . . . ?
C77 N8 C55 O18 177.0(8) . . . . ?
C77 N8 C56 N9 79.4(14) . . . . ?
C77 N21 C64 N22 -4.1(12) . . . . ?
C77 N21 C64 O25 177.5(11) . . . . ?
C77 N21 C65 N20 -83.4(14) . . . . ?
C57 N10 C75 N19 123.2(13) . . . . ?
C57 N10 C75 C76 9.7(12) . . . . ?
C57 N10 C58 N11 -131.4(12) . . . . ?
C57 N9 C76 N20 -109.7(14) . . . . ?
C57 N9 C76 C75 3.2(12) . . . . ?
C57 N9 C56 N8 115.0(11) . . . . ?
C78 N22 C64 N21 9.0(12) . . . . ?
C78 N22 C64 O25 -172.4(10) . . . . ?
C78 N22 C63 N14 87.7(15) . . . 5_676 ?
C78 N7 C55 N8 11.6(11) . . . . ?
C78 N7 C55 O18 -170.3(8) . . . . ?
C78 N7 C62 N15 -82.0(11) . . . 5_676 ?
C62 N7 C55 N8 168.4(9) . . . . ?
C62 N7 C55 O18 -13.5(15) . . . . ?
C62 N7 C78 N22 79.6(15) . . . . ?
C62 N7 C78 C77 -169.9(9) . . . . ?
C93 N37 C96 N24 82.5(9) . . . . ?
C93 N37 C96 C95 -165.1(7) . . . . ?
C93 N37 C94 O29 -13.9(13) . . . . ?
C93 N37 C94 N38 161.0(7) . . . . ?
C93 N36 C92 O28 15.5(14) . . . . ?
C93 N36 C92 N35 -164.7(8) . . . . ?
C93 N36 C97 N25 -83.7(9) . . . . ?
C93 N36 C97 C98 164.6(7) . . . . ?
C68 N17 C69 N16 109.1(11) . . . . ?
C68 N17 C73 N12 -110.5(15) . . . . ?
C68 N17 C73 C74 -1.2(12) . . . . ?
C68 N18 C67 N19 -120.6(12) . . . . ?
C68 N18 C74 N11 114.2(14) . . . . ?
C68 N18 C74 C73 2.2(11) . . . . ?
C64 N21 C77 N8 -114.3(13) . . . . ?
C64 N21 C77 C78 -1.9(11) . . . . ?
C64 N21 C65 N20 117.2(12) . . . . ?
C64 N22 C78 N7 99.7(13) . . . . ?
C64 N22 C78 C77 -9.9(11) . . . . ?
C64 N22 C63 N14 -99.1(14) . . . 5_676 ?
C59 N12 C60 N13 -111.7(15) . . . . ?
C59 N12 C73 N17 112.6(16) . . . . ?
C59 N12 C73 C74 3.4(14) . . . . ?
C59 N11 C58 N10 123.6(13) . . . . ?
C59 N11 C74 N18 -116.5(14) . . . . ?
C59 N11 C74 C73 -3.8(13) . . . . ?
C65 N20 C66 N19 -162.7(9) . . . . ?
C65 N20 C66 O24 16.7(16) . . . . ?
C65 N20 C76 N9 -85.3(14) . . . . ?
C65 N20 C76 C75 162.7(10) . . . . ?
C65 N21 C77 N8 85.0(14) . . . . ?
C65 N21 C77 C78 -162.6(10) . . . . ?
C65 N21 C64 N22 157.7(10) . . . . ?
C65 N21 C64 O25 -20.7(18) . . . . ?
C71 C72 N16 C70 -1.5(13) . . . . ?
C71 C72 N16 C69 165.7(11) . . . . ?
C71 C72 N13 C61 -4.8(14) . . . . ?
C71 C72 N13 C60 -173.6(12) . . . . ?
C76 N20 C66 N19 -10.3(11) . . . . ?
C76 N20 C66 O24 169.1(9) . . . . ?
C76 N20 C65 N21 82.1(13) . . . . ?
C76 N9 C57 O19 -178.0(10) . . . . ?
C76 N9 C57 N10 2.9(12) . . . . ?
C76 N9 C56 N8 -80.4(13) . . . . ?
C63 N22 C78 N7 -86.4(14) . . . . ?
C63 N22 C78 C77 164.0(9) . . . . ?
C63 N22 C64 N21 -164.9(9) . . . . ?
C63 N22 C64 O25 13.7(18) . . . . ?
C75 N10 C57 O19 173.0(10) . . . . ?
C75 N10 C57 N9 -7.9(12) . . . . ?
C75 N10 C58 N11 75.4(16) . . . . ?
C75 N19 C66 N20 4.8(11) . . . . ?
C75 N19 C66 O24 -174.6(9) . . . . ?
C75 N19 C67 N18 -83.7(13) . . . . ?
C56 N9 C57 O19 -11.9(18) . . . . ?
C56 N9 C57 N10 169.0(10) . . . . ?
C56 N9 C76 N20 84.1(15) . . . . ?
C56 N9 C76 C75 -163.0(10) . . . . ?
C56 N8 C55 N7 -175.4(10) . . . . ?
C56 N8 C55 O18 6.4(16) . . . . ?
C56 N8 C77 N21 -81.0(14) . . . . ?
C56 N8 C77 C78 167.1(10) . . . . ?
C67 N18 C68 O23 12.5(17) . . . . ?
C67 N18 C68 N17 -165.5(10) . . . . ?
C67 N18 C74 N11 -83.8(15) . . . . ?
C67 N18 C74 C73 164.2(10) . . . . ?
C67 N19 C66 N20 163.6(9) . . . . ?
C67 N19 C66 O24 -15.8(16) . . . . ?
C67 N19 C75 N10 87.7(13) . . . . ?
C67 N19 C75 C76 -157.2(9) . . . . ?
C58 N11 C59 O20 -15(2) . . . . ?
C58 N11 C59 N12 162.9(11) . . . . ?
C58 N11 C74 N18 87.0(16) . . . . ?
C58 N11 C74 C73 -160.3(11) . . . . ?
C58 N10 C57 O19 16.3(19) . . . . ?
C58 N10 C57 N9 -164.6(11) . . . . ?
C58 N10 C75 N19 -80.1(17) . . . . ?
C58 N10 C75 C76 166.5(12) . . . . ?
C69 N17 C68 O23 -2.9(17) . . . . ?
C69 N17 C68 N18 175.1(9) . . . . ?
C69 N17 C73 N12 77.2(17) . . . . ?
C69 N17 C73 C74 -173.6(9) . . . . ?
C60 N12 C59 O20 12(2) . . . . ?
C60 N12 C59 N11 -166.8(10) . . . . ?
C60 N12 C73 N17 -86.4(16) . . . . ?
C60 N12 C73 C74 164.3(11) . . . . ?
C73 N12 C59 O20 172.6(12) . . . . ?
C73 N12 C59 N11 -5.8(15) . . . . ?
C73 N12 C60 N13 88.3(15) . . . . ?
C73 N17 C68 O23 -175.3(10) . . . . ?
C73 N17 C68 N18 2.6(12) . . . . ?
C73 N17 C69 N16 -79.0(14) . . . . ?
C72 C71 N14 C61 1.2(14) . . . . ?
C72 C71 N14 C63 170.9(12) . . . 5_676 ?
C72 C71 N15 C70 -7.6(13) . . . . ?
C72 C71 N15 C62 -164.1(11) . . . 5_676 ?
C74 N18 C68 O23 175.0(9) . . . . ?
C74 N18 C68 N17 -3.0(11) . . . . ?
C74 N18 C67 N19 78.9(14) . . . . ?
C74 N11 C59 O20 -172.5(12) . . . . ?
C74 N11 C59 N12 5.9(14) . . . . ?
C74 N11 C58 N10 -81.3(15) . . . . ?
C22 C23 C26 N3 100.9(9) . . . . ?
C21 C20 C25 C24 0.1(10) . . . . ?
C26 N3 C31 C30 173.0(7) . . . . ?
C26 N3 C27 C28 -173.9(7) . . . . ?
C26 C23 C22 C21 175.3(7) . . . . ?
C31 N3 C26 C23 132.9(7) . . . . ?
C31 N3 C27 C28 1.3(11) . . . . ?
C31 C30 C29 C28 4.4(12) . . . . ?
C31 C30 C29 C32 -171.9(7) . . . . ?
C30 C29 C28 C27 -5.3(12) . . . . ?
C30 C29 C32 C36 24.8(12) . . . . ?
C30 C29 C32 C33 -160.5(9) . . . . ?
C29 C28 C27 N3 2.6(12) . . . . ?
C29 C32 C36 C35 174.3(8) . . . . ?
C29 C32 C33 C34 -174.3(9) . . . . ?
C28 C29 C32 C36 -151.5(8) . . . . ?
C28 C29 C32 C33 23.2(12) . . . . ?
C27 N3 C26 C23 -51.9(10) . . . . ?
C27 N3 C31 C30 -2.3(12) . . . . ?
C32 C29 C28 C27 171.1(7) . . . . ?
C32 C36 C35 N4 -0.2(17) . . . . ?
C36 C32 C33 C34 0.5(15) . . . . ?
C35 N4 C34 C33 -1(2) . . . . ?
C34 N4 C35 C36 1.1(19) . . . . ?
C33 C32 C36 C35 -0.6(14) . . . . ?
C38 C39 C40 C41 0.8(15) . . . . ?
N5 C45 C46 C47 0.2(12) . . . . ?
N14 C71 C72 N16 124.3(10) . . . . ?
N14 C71 C72 N13 2.1(12) . . . . ?
N14 C71 N15 C70 -120.5(12) . . . . ?
N14 C71 N15 C62 83.0(15) . . . 5_676 ?
N14 C61 N13 C60 174.5(13) . . . . ?
N14 C61 N13 C72 5.8(16) . . . . ?
N15 C70 N16 C69 -170.2(10) . . . . ?
N15 C70 N16 C72 -3.1(12) . . . . ?
N15 C71 C72 N16 5.1(12) . . . . ?
N15 C71 C72 N13 -117.1(10) . . . . ?
N15 C71 N14 C61 113.8(14) . . . . ?
N15 C71 N14 C63 -76.5(17) . . . 5_676 ?
N16 C70 N15 C62 164.6(10) . . . 5_676 ?
N16 C70 N15 C71 6.8(12) . . . . ?
N16 C72 N13 C61 -115.5(14) . . . . ?
N16 C72 N13 C60 75.7(17) . . . . ?
N13 C61 N14 C71 -4.2(16) . . . . ?
N13 C61 N14 C63 -174.5(13) . . . 5_676 ?
N13 C72 N16 C70 109.6(14) . . . . ?
N13 C72 N16 C69 -83.3(15) . . . . ?
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 -0.352 0.250 1004.0 152.8 ?
2 0.000 -0.221 0.750 1004.0 152.8 ?
3 0.189 0.331 0.690 48.2 4.1 ?
4 0.189 0.669 0.190 48.2 7.3 ?
5 0.183 0.133 0.417 8.0 0.0 ?
6 0.183 0.867 0.917 8.0 0.0 ?
7 0.311 0.169 0.310 48.2 5.7 ?
8 0.311 0.831 0.810 48.2 2.5 ?
9 0.500 -0.170 0.250 1004.0 152.8 ?
10 0.500 -0.272 0.750 1004.0 152.8 ?
11 0.317 0.367 0.583 8.0 0.4 ?
12 0.317 0.633 0.083 8.0 0.4 ?
13 0.689 0.169 0.190 48.2 7.3 ?
14 0.689 0.831 0.690 48.2 4.1 ?
15 0.683 0.367 0.917 8.0 0.0 ?
16 0.683 0.633 0.417 8.0 0.0 ?
17 0.811 0.331 0.810 48.2 2.5 ?
18 0.811 0.669 0.310 48.2 5.7 ?
19 0.817 0.133 0.083 8.0 0.4 ?
20 0.817 0.867 0.583 8.0 0.4 ?
