#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569140.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_1569140
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                 126.771(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.132(7)
_cell_length_b                   17.158(3)
_cell_length_c                   36.049(8)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    280.00
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.731
_cell_volume                     24839(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      280.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            152995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.355
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8348.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.429
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0492P)²+103.8175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23664
_reflns_number_total             28589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_280K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569140
_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:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C101(H101), C102(H102), C96(H96), C95(H95), C100(H100), C97(H97), C76(H76),
 C99(H99), C72(H72), C98(H98), C75(H75), C71(H71), C73(H73), C74(H74), C78(H78),
  C77(H77)
3.c Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C91(H91A,H91B), C93(H93A,H93B), C26(H26A,H26B), C79(H79A,
 H79B), C58(H58A,H58B), C89(H89A,H89B), C87(H87A,H87B), C61(H61A,H61B), C8(H8A,
 H8B), C67(H67A,H67B), C65(H65A,H65B), C44(H44A,H44B), C60(H60A,H60B), C69(H69A,
 H69B), C83(H83A,H83B), C56(H56A,H56B), C63(H63A,H63B), C85(H85A,H85B)
3.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C46(H46), C12(H12), C3(H3), C6(H6), C30(H30), C27(H27),
 C25(H25), C13(H13), C4(H4), C52(H52), C9(H9), C7(H7), C45(H45), C43(H43),
 C31(H31), C10(H10), C54(H54), C51(H51), C53(H53), C28(H28), C39(H39), C49(H49),
  C33(H33), C48(H48), C42(H42), C36(H36), C18(H18), C34(H34), C15(H15),
 C35(H35), C40(H40), C17(H17), C16(H16), C24(H24)
;
_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
U2 U 0.65684(2) 0.56747(2) 0.70829(2) 0.02648(4) Uani 1 1 d . . . . .
U1 U 0.66991(2) 0.36208(2) 0.65675(2) 0.02587(4) Uani 1 1 d . . . . .
U3 U 0.59117(2) 0.41954(2) 0.63816(2) 0.04099(5) Uani 1 1 d . . . . .
O19 O 0.53041(9) 0.2989(3) 0.47721(16) 0.0772(13) Uani 1 1 d . . . . .
O13 O 0.70665(7) 0.56431(17) 0.71553(11) 0.0385(7) Uani 1 1 d . . . . .
O10 O 0.65910(7) 0.24783(16) 0.61157(10) 0.0376(7) Uani 1 1 d . . . . .
O15 O 0.64099(8) 0.65125(18) 0.74819(11) 0.0411(7) Uani 1 1 d . . . . .
O12 O 0.71807(7) 0.43822(16) 0.71760(10) 0.0358(6) Uani 1 1 d . . . . .
O2 O 0.66788(8) 0.41629(17) 0.61282(11) 0.0402(7) Uani 1 1 d . . . . .
O14 O 0.68716(7) 0.68577(17) 0.75856(10) 0.0370(7) Uani 1 1 d . . . . .
O4 O 0.63875(8) 0.62994(18) 0.65903(11) 0.0441(7) Uani 1 1 d . . . . .
O8 O 0.61257(7) 0.33548(17) 0.61257(11) 0.0411(7) Uani 1 1 d . . . . .
O1 O 0.67461(8) 0.30553(16) 0.70195(10) 0.0391(7) Uani 1 1 d . . . . .
O18 O 0.54923(8) 0.31400(19) 0.59536(13) 0.0496(8) Uani 1 1 d . . . . .
O3 O 0.67707(9) 0.51075(18) 0.75959(11) 0.0449(7) Uani 1 1 d . . . . .
O16 O 0.72336(8) 0.3047(2) 0.68156(11) 0.0529(9) Uani 1 1 d . . . . .
H16A H 0.719770 0.265326 0.664689 0.079 Uiso 1 1 d R U . . .
H16B H 0.733330 0.285836 0.708749 0.079 Uiso 1 1 d R U . . .
O7 O 0.64358(7) 0.45830(16) 0.66691(11) 0.0384(7) Uani 1 1 d . . . . .
O9 O 0.60350(8) 0.5322(2) 0.68178(14) 0.0549(10) Uani 1 1 d . . . . .
O5 O 0.60647(9) 0.3612(2) 0.68869(13) 0.0530(9) Uani 1 1 d . . . . .
N38 N 0.78760(9) 0.6918(2) 0.68452(12) 0.0345(7) Uani 1 1 d . . . . .
N24 N 0.70731(9) 0.72209(19) 0.62594(12) 0.0341(7) Uani 1 1 d . . . . .
O29 O 0.72989(8) 0.51959(19) 0.38063(12) 0.0480(8) Uani 1 1 d . . . . .
O11 O 0.61463(10) 0.2808(2) 0.54104(13) 0.0658(11) Uani 1 1 d . . . . .
O32 O 0.63268(9) 0.7343(2) 0.49958(13) 0.0541(9) Uani 1 1 d . . . . .
N25 N 0.66204(9) 0.6474(2) 0.56023(13) 0.0365(8) Uani 1 1 d . . . . .
N29 N 0.63370(10) 0.6561(2) 0.30683(13) 0.0397(8) Uani 1 1 d . . . . .
N1 N 0.66114(9) -0.0879(2) 0.49213(13) 0.0365(8) Uani 1 1 d . . . . .
N28 N 0.61480(10) 0.6016(2) 0.34937(13) 0.0406(8) Uani 1 1 d . . . . .
O25 O 0.43950(10) 0.0484(3) 0.61320(14) 0.0638(10) Uani 1 1 d . . . . .
N31 N 0.70600(9) 0.6183(2) 0.32627(12) 0.0333(7) Uani 1 1 d . . . . .
O17 O 0.54034(11) 0.4541(3) 0.63711(16) 0.0766(12) Uani 1 1 d . U . . .
H17A H 0.528176 0.414091 0.630062 0.115 Uiso 1 1 d R U . . .
H17B H 0.528076 0.485841 0.615012 0.115 Uiso 1 1 d R U . . .
N32 N 0.67368(9) 0.5493(2) 0.33728(12) 0.0363(8) Uani 1 1 d . . . . .
N4 N 1.02453(12) 0.5089(4) 1.09660(16) 0.0687(14) Uani 1 1 d . . . . .
O26 O 0.79151(9) 0.57329(18) 0.65756(13) 0.0477(8) Uani 1 1 d . . . . .
O33 O 0.69937(8) 0.85112(17) 0.60331(11) 0.0420(7) Uani 1 1 d . . . . .
O24 O 0.41987(9) 0.1623(2) 0.51655(18) 0.0740(13) Uani 1 1 d . . . . .
N35 N 0.66801(9) 0.4880(2) 0.51323(12) 0.0384(8) Uani 1 1 d . . . . .
N10 N 0.47881(11) 0.2795(3) 0.40737(18) 0.0606(12) Uani 1 1 d . . . . .
N36 N 0.69992(9) 0.5375(2) 0.58427(12) 0.0348(7) Uani 1 1 d . . . . .
N9 N 0.48134(10) 0.3322(3) 0.46587(18) 0.0604(12) Uani 1 1 d . . . . .
N17 N 0.42753(10) 0.2747(3) 0.43292(18) 0.0617(13) Uani 1 1 d . . . . .
O21 O 0.41886(9) -0.1503(2) 0.31270(14) 0.0579(9) Uani 1 1 d . . . . .
N33 N 0.65216(10) 0.4901(2) 0.37516(13) 0.0417(9) Uani 1 1 d . . . . .
N16 N 0.44084(11) 0.2760(3) 0.50903(19) 0.0640(13) Uani 1 1 d . . . . .
N8 N 0.49339(10) 0.3412(3) 0.54190(18) 0.0585(12) Uani 1 1 d . . . . .
O6 O 0.57211(9) 0.4746(2) 0.58601(14) 0.0642(11) Uani 1 1 d . . . . .
N7 N 0.51055(10) 0.2895(2) 0.60925(17) 0.0525(11) Uani 1 1 d . . . . .
N15 N 0.45525(11) 0.2440(3) 0.5790(2) 0.0642(13) Uani 1 1 d . . . . .
N14 N 0.47538(11) 0.1538(3) 0.64162(18) 0.0589(12) Uani 1 1 d . . . . .
N13 N 0.49466(12) 0.0409(3) 0.67687(16) 0.0583(12) Uani 1 1 d . . . . .
C37 C 0.66514(10) 0.6974(2) 0.76473(14) 0.0328(8) Uani 1 1 d . . . . .
O27 O 0.72408(8) 0.45443(19) 0.56131(12) 0.0467(8) Uani 1 1 d . . . . .
N6 N 0.72937(12) 0.7564(3) 1.11735(16) 0.0556(11) Uani 1 1 d . . . . .
N30 N 0.66754(9) 0.7262(2) 0.29997(13) 0.0357(8) Uani 1 1 d . . . . .
N26 N 0.63215(10) 0.6018(2) 0.48825(13) 0.0437(9) Uani 1 1 d . . . . .
N27 N 0.61405(10) 0.5855(2) 0.40991(13) 0.0436(9) Uani 1 1 d . . . . .
N3 N 0.88727(8) 0.5917(2) 0.86701(13) 0.0363(8) Uani 1 1 d . . . . .
N37 N 0.74446(9) 0.6104(2) 0.65037(13) 0.0364(8) Uani 1 1 d . . . . .
N23 N 0.75032(9) 0.80193(19) 0.66350(12) 0.0347(7) Uani 1 1 d . . . . .
O31 O 0.60397(10) 0.7085(2) 0.37796(13) 0.0570(9) Uani 1 1 d . . . . .
C19 C 0.72677(10) 0.5080(2) 0.72712(12) 0.0315(8) Uani 1 1 d . . . . .
C101 C 0.73349(10) 0.6752(2) 0.66409(14) 0.0333(9) Uani 1 1 d . . . . .
H101 H 0.727737 0.658236 0.684468 0.040 Uiso 1 1 calc R U . . .
O28 O 0.69699(9) 0.4324(2) 0.44141(13) 0.0574(9) Uani 1 1 d . . . . .
C102 C 0.76387(10) 0.7301(2) 0.68926(14) 0.0314(8) Uani 1 1 d . . . . .
H102 H 0.772994 0.737062 0.721853 0.038 Uiso 1 1 calc R U . . .
C20 C 0.76266(9) 0.5291(2) 0.75373(13) 0.0275(8) Uani 1 1 d . . . . .
O22 O 0.38974(9) 0.0490(2) 0.29852(14) 0.0610(10) Uani 1 1 d . . . . .
N5 N 0.68210(11) 0.9376(2) 0.91180(14) 0.0414(9) Uani 1 1 d . . . . .
O30 O 0.63260(10) 0.7902(2) 0.31173(14) 0.0559(9) Uani 1 1 d . . . . .
N34 N 0.65060(10) 0.4730(2) 0.43470(13) 0.0412(9) Uani 1 1 d . . . . .
O23 O 0.39064(9) 0.1749(2) 0.38763(17) 0.0746(13) Uani 1 1 d . . . . .
N2 N 0.7752(2) -0.2156(4) 0.4515(3) 0.088(2) Uani 1 1 d . . . . .
N12 N 0.48812(11) 0.0916(3) 0.32394(16) 0.0569(11) Uani 1 1 d . . . . .
N20 N 0.42995(11) 0.0529(3) 0.28648(15) 0.0547(11) Uani 1 1 d . . . . .
C47 C 0.70263(12) 0.8660(2) 0.99332(16) 0.0384(10) Uani 1 1 d . . . . .
C21 C 0.78390(10) 0.4831(2) 0.75017(15) 0.0346(9) Uani 1 1 d . . . . .
H21 H 0.776341 0.436280 0.734022 0.042 Uiso 1 1 calc R U . . .
C81 C 0.60569(11) 0.6378(3) 0.30654(16) 0.0412(10) Uani 1 1 d . . . . .
H81A H 0.591021 0.602815 0.280916 0.049 Uiso 1 1 calc R U . . .
H81B H 0.593400 0.685311 0.301321 0.049 Uiso 1 1 calc R U . . .
C96 C 0.65020(11) 0.5983(2) 0.29774(14) 0.0340(9) Uani 1 1 d . . . . .
H96 H 0.634218 0.567224 0.270170 0.041 Uiso 1 1 calc R U . . .
C22 C 0.81627(10) 0.5072(3) 0.77066(16) 0.0393(10) Uani 1 1 d . . . . .
H22 H 0.830153 0.477214 0.767282 0.047 Uiso 1 1 calc R U . . .
C95 C 0.67274(10) 0.6475(2) 0.29107(14) 0.0315(8) Uani 1 1 d . . . . .
H95 H 0.666692 0.641910 0.259831 0.038 Uiso 1 1 calc R U . . .
C50 C 0.71303(12) 0.8265(3) 1.03682(16) 0.0410(10) Uani 1 1 d . . . . .
C100 C 0.66668(11) 0.5641(2) 0.56628(14) 0.0323(8) Uani 1 1 d . . . . .
H100 H 0.659617 0.543639 0.584535 0.039 Uiso 1 1 calc R U . . .
C46 C 0.66923(12) 0.8801(3) 0.95843(17) 0.0458(11) Uani 1 1 d . . . . .
H46 H 0.653276 0.864712 0.962352 0.055 Uiso 1 1 calc R U . . .
C91 C 0.65820(13) 0.4349(2) 0.47596(16) 0.0427(10) Uani 1 1 d . . . . .
H91A H 0.638754 0.406080 0.467881 0.051 Uiso 1 1 calc R U . . .
H91B H 0.676032 0.397735 0.486781 0.051 Uiso 1 1 calc R U . . .
C5 C 0.63851(10) 0.0055(2) 0.52095(15) 0.0344(9) Uani 1 1 d . . . . .
C93 C 0.72693(11) 0.5371(2) 0.63281(15) 0.0377(9) Uani 1 1 d . . . . .
H93A H 0.742672 0.496968 0.638672 0.045 Uiso 1 1 calc R U . . .
H93B H 0.718285 0.523246 0.649860 0.045 Uiso 1 1 calc R U . . .
C94 C 0.77576(11) 0.6203(2) 0.66294(15) 0.0364(9) Uani 1 1 d . . . . .
C38 C 0.66697(10) 0.7682(2) 0.79070(13) 0.0327(8) Uani 1 1 d . . . . .
O20 O 0.53404(10) 0.1467(3) 0.38986(16) 0.0735(12) Uani 1 1 d . . . . .
C2 C 0.63767(10) 0.1548(2) 0.55150(15) 0.0344(9) Uani 1 1 d . . . . .
C92 C 0.69984(11) 0.4899(2) 0.55359(14) 0.0342(9) Uani 1 1 d . . . . .
C88 C 0.70581(11) 0.5580(2) 0.35106(15) 0.0364(9) Uani 1 1 d . . . . .
C84 C 0.64179(11) 0.6686(3) 0.51464(16) 0.0391(10) Uani 1 1 d . . . . .
C12 C 0.71554(12) -0.0893(3) 0.51275(16) 0.0417(10) Uani 1 1 d . . . . .
H12 H 0.737934 -0.076683 0.534059 0.050 Uiso 1 1 calc R U . . .
C29 C 0.93760(10) 0.5652(3) 0.95948(15) 0.0363(9) Uani 1 1 d . . . . .
C14 C 0.72857(14) -0.1534(3) 0.46294(19) 0.0493(12) Uani 1 1 d . . . . .
C3 C 0.61284(11) 0.1321(3) 0.50569(16) 0.0413(10) Uani 1 1 d . . . . .
H3 H 0.595911 0.166560 0.485266 0.050 Uiso 1 1 calc R U . . .
C86 C 0.71723(11) 0.7965(2) 0.62793(15) 0.0334(9) Uani 1 1 d . . . . .
C97 C 0.61952(11) 0.5185(3) 0.35769(15) 0.0378(9) Uani 1 1 d . . . . .
H97 H 0.601934 0.488799 0.330590 0.045 Uiso 1 1 calc R U . . .
C6 C 0.66285(12) 0.0284(3) 0.56674(16) 0.0404(10) Uani 1 1 d . . . . .
H6 H 0.679404 -0.006642 0.587427 0.048 Uiso 1 1 calc R U . . .
C30 C 0.93213(12) 0.6388(3) 0.94047(17) 0.0458(11) Uani 1 1 d . . . . .
H30 H 0.945437 0.680341 0.958890 0.055 Uiso 1 1 calc R U . . .
C27 C 0.89107(11) 0.5201(3) 0.88474(16) 0.0463(11) Uani 1 1 d . . . . .
H27 H 0.876879 0.480033 0.865723 0.056 Uiso 1 1 calc R U . . .
C25 C 0.77459(10) 0.5979(2) 0.77926(14) 0.0325(8) Uani 1 1 d . . . . .
H25 H 0.760570 0.628675 0.781966 0.039 Uiso 1 1 calc R U . . .
C55 C 0.52009(11) 0.3147(3) 0.5832(2) 0.0486(12) Uani 1 1 d . . . . .
C26 C 0.86284(10) 0.6048(3) 0.81617(15) 0.0426(11) Uani 1 1 d . . . . .
H26A H 0.870756 0.578817 0.800556 0.051 Uiso 1 1 calc R U . . .
H26B H 0.861725 0.660201 0.809975 0.051 Uiso 1 1 calc R U . . .
C13 C 0.69346(12) -0.0713(3) 0.52184(16) 0.0412(10) Uani 1 1 d . . . . .
H13 H 0.701203 -0.046751 0.549605 0.049 Uiso 1 1 calc R U . . .
C4 C 0.61360(11) 0.0583(3) 0.49096(16) 0.0394(10) Uani 1 1 d . . . . .
H4 H 0.597166 0.043727 0.460478 0.047 Uiso 1 1 calc R U . . .
C52 C 0.70468(15) 0.7286(3) 1.0757(2) 0.0549(13) Uani 1 1 d . . . . .
H52 H 0.693146 0.684801 1.074284 0.066 Uiso 1 1 calc R U . . .
C32 C 0.96675(11) 0.5465(3) 1.00769(15) 0.0411(10) Uani 1 1 d . . . . .
C9 C 0.64973(14) -0.1214(3) 0.45146(19) 0.0582(14) Uani 1 1 d . . . . .
H9 H 0.627083 -0.131673 0.430282 0.070 Uiso 1 1 calc R U . . .
C7 C 0.66256(11) 0.1023(2) 0.58155(15) 0.0374(9) Uani 1 1 d . . . . .
H7 H 0.679196 0.116990 0.611919 0.045 Uiso 1 1 calc R U . . .
C45 C 0.65953(13) 0.9161(3) 0.91854(17) 0.0458(11) Uani 1 1 d . . . . .
H45 H 0.637061 0.926052 0.895726 0.055 Uiso 1 1 calc R U . . .
C76 C 0.44451(13) 0.3035(3) 0.3864(2) 0.0616(16) Uani 1 1 d . . . . .
H76 H 0.437086 0.344511 0.363247 0.074 Uiso 1 1 calc R U . . .
C43 C 0.69111(12) 0.8237(3) 0.80600(17) 0.0430(10) Uani 1 1 d . . . . .
H43 H 0.707083 0.817768 0.800836 0.052 Uiso 1 1 calc R U . . .
C79 C 0.67704(11) 0.7929(2) 0.28553(15) 0.0366(9) Uani 1 1 d . . . . .
H79A H 0.670070 0.783968 0.254321 0.044 Uiso 1 1 calc R U . . .
H79B H 0.665353 0.838581 0.284833 0.044 Uiso 1 1 calc R U . . .
C31 C 0.90709(11) 0.6501(3) 0.89448(17) 0.0454(11) Uani 1 1 d . . . . .
H31 H 0.903720 0.699721 0.881955 0.054 Uiso 1 1 calc R U . . .
C10 C 0.67076(15) -0.1409(4) 0.4406(2) 0.0609(15) Uani 1 1 d . . . . .
H10 H 0.662248 -0.163758 0.412099 0.073 Uiso 1 1 calc R U . . .
C54 C 0.73911(13) 0.8548(3) 1.07993(17) 0.0531(13) Uani 1 1 d . . . . .
H54 H 0.751686 0.897229 1.082512 0.064 Uiso 1 1 calc R U . . .
C51 C 0.69559(14) 0.7618(3) 1.03498(18) 0.0492(12) Uani 1 1 d . . . . .
H51 H 0.678061 0.741318 1.006634 0.059 Uiso 1 1 calc R U . . .
C99 C 0.64485(11) 0.5320(3) 0.51634(15) 0.0365(9) Uani 1 1 d . . . . .
H99 H 0.626798 0.499048 0.510750 0.044 Uiso 1 1 calc R U . . .
C58 C 0.49059(16) 0.2683(4) 0.3797(3) 0.0733(18) Uani 1 1 d . . . . .
H58A H 0.514698 0.271814 0.399811 0.088 Uiso 1 1 calc R U . . .
H58B H 0.482173 0.310426 0.357426 0.088 Uiso 1 1 calc R U . . .
C53 C 0.74584(14) 0.8184(4) 1.11880(19) 0.0611(14) Uani 1 1 d . . . . .
H53 H 0.762870 0.838394 1.147647 0.073 Uiso 1 1 calc R U . . .
C28 C 0.91571(11) 0.5058(3) 0.93059(16) 0.0437(11) Uani 1 1 d . . . . .
H28 H 0.917914 0.456299 0.942642 0.052 Uiso 1 1 calc R U . . .
C90 C 0.66948(12) 0.4623(3) 0.41935(16) 0.0406(10) Uani 1 1 d . . . . .
C72 C 0.50904(13) 0.1723(4) 0.6816(2) 0.0588(15) Uani 1 1 d . . . . .
H72 H 0.509059 0.210844 0.701709 0.071 Uiso 1 1 calc R U . . .
C82 C 0.61032(12) 0.6394(3) 0.37901(16) 0.0420(10) Uani 1 1 d . . . . .
C89 C 0.66323(12) 0.4782(3) 0.34676(17) 0.0410(10) Uani 1 1 d . . . . .
H89A H 0.645262 0.454971 0.317631 0.049 Uiso 1 1 calc R U . . .
H89B H 0.681684 0.441735 0.362207 0.049 Uiso 1 1 calc R U . . .
C66 C 0.41109(12) 0.2254(3) 0.3954(2) 0.0619(16) Uani 1 1 d . . . . .
C98 C 0.61840(11) 0.5069(3) 0.39972(15) 0.0395(10) Uani 1 1 d . . . . .
H98 H 0.600085 0.472687 0.392000 0.047 Uiso 1 1 calc R U . . .
C87 C 0.73207(11) 0.6246(2) 0.32035(16) 0.0359(9) Uani 1 1 d . . . . .
H87A H 0.747849 0.582468 0.337094 0.043 Uiso 1 1 calc R U . . .
H87B H 0.722319 0.618494 0.287787 0.043 Uiso 1 1 calc R U . . .
C39 C 0.64266(13) 0.7780(3) 0.79825(18) 0.0512(13) Uani 1 1 d . . . . .
H39 H 0.626244 0.740399 0.787987 0.061 Uiso 1 1 calc R U . . .
C61 C 0.46600(13) -0.2727(3) 0.3415(2) 0.0584(14) Uani 1 1 d . . . . .
H61A H 0.469748 -0.309104 0.324487 0.070 Uiso 1 1 calc R U . . .
H61B H 0.443549 -0.280915 0.331945 0.070 Uiso 1 1 calc R U . . .
C62 C 0.44289(13) -0.1420(3) 0.31265(18) 0.0510(12) Uani 1 1 d . . . . .
C11 C 0.70448(13) -0.1267(3) 0.47146(17) 0.0427(10) Uani 1 1 d . . . . .
C49 C 0.71470(14) 0.9263(3) 0.94463(19) 0.0490(12) Uani 1 1 d . . . . .
H49 H 0.729957 0.941833 0.939400 0.059 Uiso 1 1 calc R U . . .
C33 C 0.96784(14) 0.4832(4) 1.03179(18) 0.0600(14) Uani 1 1 d . . . . .
H33 H 0.949221 0.451480 1.019107 0.072 Uiso 1 1 calc R U . . .
C8 C 0.63759(12) -0.0760(2) 0.50430(17) 0.0395(10) Uani 1 1 d . . . . .
H8A H 0.643017 -0.112848 0.528312 0.047 Uiso 1 1 calc R U . . .
H8B H 0.615125 -0.087207 0.477270 0.047 Uiso 1 1 calc R U . . .
C70 C 0.46716(14) 0.0777(3) 0.6408(2) 0.0527(13) Uani 1 1 d . . . . .
C75 C 0.44620(12) 0.3321(3) 0.4275(2) 0.0587(15) Uani 1 1 d . . . . .
H75 H 0.436477 0.384236 0.421948 0.070 Uiso 1 1 calc R U . . .
C71 C 0.52274(14) 0.0925(4) 0.7063(2) 0.0589(14) Uani 1 1 d . . . . .
H71 H 0.529221 0.094079 0.737868 0.071 Uiso 1 1 calc R U . . .
C73 C 0.47573(12) 0.3103(3) 0.5876(2) 0.0613(16) Uani 1 1 d . . . . .
H73 H 0.473752 0.351416 0.604710 0.074 Uiso 1 1 calc R U . . .
C48 C 0.72581(13) 0.8918(3) 0.98610(18) 0.0475(11) Uani 1 1 d . . . . .
H48 H 0.748506 0.885628 1.009173 0.057 Uiso 1 1 calc R U . . .
C67 C 0.41551(12) 0.2871(4) 0.4604(2) 0.0729(19) Uani 1 1 d . . . . .
H67A H 0.406881 0.339767 0.455246 0.088 Uiso 1 1 calc R U . . .
H67B H 0.397300 0.251413 0.450109 0.088 Uiso 1 1 calc R U . . .
C68 C 0.43692(12) 0.2206(3) 0.5330(2) 0.0632(16) Uani 1 1 d . . . . .
C41 C 0.66809(13) 0.8982(3) 0.83710(16) 0.0417(10) Uani 1 1 d . . . . .
C42 C 0.69160(14) 0.8886(3) 0.82915(18) 0.0491(12) Uani 1 1 d . . . . .
H42 H 0.708000 0.926200 0.839507 0.059 Uiso 1 1 calc R U . . .
C36 C 0.99542(12) 0.5921(3) 1.02975(18) 0.0538(13) Uani 1 1 d . . . . .
H36 H 0.996087 0.636418 1.015463 0.065 Uiso 1 1 calc R U . . .
C64 C 0.41194(13) 0.0818(3) 0.30070(18) 0.0547(13) Uani 1 1 d . . . . .
C59 C 0.50432(14) 0.1441(3) 0.3595(2) 0.0581(14) Uani 1 1 d . . . . .
C80 C 0.64334(11) 0.7303(3) 0.30672(16) 0.0405(10) Uani 1 1 d . . . . .
C74 C 0.46345(13) 0.3375(3) 0.5387(2) 0.0609(16) Uani 1 1 d . . . . .
H74 H 0.452225 0.388197 0.530677 0.073 Uiso 1 1 calc R U . . .
C65 C 0.40388(13) 0.2107(3) 0.3219(2) 0.0672(17) Uani 1 1 d . . . . .
H65A H 0.383490 0.185496 0.312995 0.081 Uiso 1 1 calc R U . . .
H65B H 0.397759 0.254391 0.301201 0.081 Uiso 1 1 calc R U . . .
C44 C 0.67015(16) 0.9671(3) 0.86514(18) 0.0534(13) Uani 1 1 d . . . . .
H44A H 0.685501 1.005792 0.868296 0.064 Uiso 1 1 calc R U . . .
H44B H 0.648422 0.991121 0.849734 0.064 Uiso 1 1 calc R U . . .
C60 C 0.50555(16) 0.0410(4) 0.3131(2) 0.0670(16) Uani 1 1 d . . . . .
H60A H 0.528488 0.058293 0.330433 0.080 Uiso 1 1 calc R U . . .
H60B H 0.495625 0.046318 0.280451 0.080 Uiso 1 1 calc R U . . .
C57 C 0.49986(13) 0.3032(3) 0.4525(2) 0.0600(15) Uani 1 1 d . . . . .
C18 C 0.76043(17) -0.1244(4) 0.4872(3) 0.0697(17) Uani 1 1 d . . . . .
H18 H 0.767100 -0.083176 0.507716 0.084 Uiso 1 1 calc R U . . .
C69 C 0.45109(14) 0.2112(4) 0.6119(3) 0.0699(18) Uani 1 1 d . . . . .
H69A H 0.452045 0.252975 0.630797 0.084 Uiso 1 1 calc R U . . .
H69B H 0.429151 0.187825 0.595173 0.084 Uiso 1 1 calc R U . . .
C83 C 0.60448(12) 0.6020(3) 0.43983(16) 0.0491(12) Uani 1 1 d . . . . .
H83A H 0.593763 0.652651 0.431791 0.059 Uiso 1 1 calc R U . . .
H83B H 0.588342 0.563458 0.434401 0.059 Uiso 1 1 calc R U . . .
C34 C 0.99711(16) 0.4666(4) 1.0755(2) 0.0726(18) Uani 1 1 d . . . . .
H34 H 0.997310 0.422738 1.090766 0.087 Uiso 1 1 calc R U . . .
C15 C 0.72052(18) -0.2123(4) 0.4315(2) 0.0681(17) Uani 1 1 d . . . . .
H15 H 0.699121 -0.232963 0.413222 0.082 Uiso 1 1 calc R U . . .
C78 C 0.45282(14) 0.1095(4) 0.28998(19) 0.0636(16) Uani 1 1 d . . . . .
H78 H 0.447424 0.121175 0.259566 0.076 Uiso 1 1 calc R U . . .
C35 C 1.02326(14) 0.5699(4) 1.0739(2) 0.0622(15) Uani 1 1 d . . . . .
H35 H 1.042207 0.600878 1.088145 0.075 Uiso 1 1 calc R U . . .
C56 C 0.49554(13) 0.3770(3) 0.5078(2) 0.0660(17) Uani 1 1 d . . . . .
H56A H 0.518815 0.386656 0.521623 0.079 Uiso 1 1 calc R U . . .
H56B H 0.484390 0.427054 0.499520 0.079 Uiso 1 1 calc R U . . .
C40 C 0.64331(14) 0.8434(3) 0.82089(19) 0.0563(14) Uani 1 1 d . . . . .
H40 H 0.626978 0.850693 0.825245 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7826(2) -0.1580(4) 0.4804(3) 0.089(2) Uani 1 1 d . . . . .
H17 H 0.804180 -0.138269 0.497531 0.107 Uiso 1 1 calc R U . . .
C63 C 0.42333(13) -0.0223(4) 0.26519(18) 0.0587(14) Uani 1 1 d . . . . .
H63A H 0.421086 -0.016642 0.236662 0.070 Uiso 1 1 calc R U . . .
H63B H 0.402209 -0.041059 0.257126 0.070 Uiso 1 1 calc R U . . .
C1 C 0.63684(11) 0.2343(3) 0.56856(16) 0.0391(10) Uani 1 1 d . . . . .
C85 C 0.67232(11) 0.7006(3) 0.59792(16) 0.0401(10) Uani 1 1 d . . . . .
H85A H 0.667627 0.676737 0.617833 0.048 Uiso 1 1 calc R U . . .
H85B H 0.659025 0.747664 0.585099 0.048 Uiso 1 1 calc R U . . .
N19 N 0.42294(11) 0.1565(3) 0.31636(17) 0.0599(12) Uani 1 1 d . . . . .
N11 N 0.48089(11) 0.1938(3) 0.35468(17) 0.0625(12) Uani 1 1 d . . . . .
N21 N 0.44872(11) -0.0803(3) 0.29390(15) 0.0532(11) Uani 1 1 d . . . . .
N22 N 0.46857(10) -0.1947(3) 0.32949(16) 0.0535(11) Uani 1 1 d . . . . .
N18 N 0.42122(11) 0.2397(3) 0.36847(19) 0.0627(13) Uani 1 1 d . . . . .
C77 C 0.44787(15) 0.1812(4) 0.3108(2) 0.0677(17) Uani 1 1 d . . . . .
H77 H 0.440466 0.226612 0.290322 0.081 Uiso 1 1 calc R U . . .
C16 C 0.7450(2) -0.2402(4) 0.4277(3) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.738903 -0.279640 0.406295 0.097 Uiso 1 1 calc R U . . .
C24 C 0.80712(10) 0.6204(2) 0.80054(14) 0.0358(9) Uani 1 1 d . . . . .
H24 H 0.815027 0.666030 0.817941 0.043 Uiso 1 1 calc R U . . .
C23 C 0.82818(10) 0.5756(2) 0.79620(14) 0.0351(9) 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
O13 U2 U3 120.75(8) . . ?
O13 U2 O15 129.61(10) . . ?
O13 U2 O14 78.26(10) . . ?
O13 U2 C37 104.19(11) . . ?
O15 U2 U3 109.34(7) . . ?
O15 U2 O14 51.91(9) . . ?
O15 U2 C37 25.84(10) . . ?
O14 U2 U3 160.96(7) . . ?
O14 U2 C37 26.09(10) . . ?
O4 U2 U3 91.02(11) . . ?
O4 U2 O13 89.87(13) . . ?
O4 U2 O15 94.62(13) . . ?
O4 U2 O14 87.74(13) . . ?
O4 U2 O7 93.91(13) . . ?
O4 U2 O9 88.46(15) . . ?
O4 U2 C37 90.60(13) . . ?
O3 U2 U3 93.18(11) . . ?
O3 U2 O13 88.01(13) . . ?
O3 U2 O15 83.97(13) . . ?
O3 U2 O14 88.28(13) . . ?
O3 U2 O4 175.80(16) . . ?
O3 U2 O7 89.55(14) . . ?
O3 U2 O9 94.87(16) . . ?
O3 U2 C37 86.41(13) . . ?
O7 U2 U3 35.06(7) . . ?
O7 U2 O13 85.79(10) . . ?
O7 U2 O15 143.50(10) . . ?
O7 U2 O14 163.96(10) . . ?
O7 U2 O9 72.36(11) . . ?
O7 U2 C37 169.07(11) . . ?
O9 U2 U3 37.30(8) . . ?
O9 U2 O13 157.91(11) . . ?
O9 U2 O15 72.47(11) . . ?
O9 U2 O14 123.66(10) . . ?
O9 U2 C37 97.85(11) . . ?
C37 U2 U3 135.03(8) . . ?
O10 U1 U3 108.11(7) . . ?
O10 U1 O12 138.22(10) . . ?
O10 U1 O16 70.99(11) . . ?
O12 U1 U3 112.99(7) . . ?
O12 U1 O16 67.27(11) . . ?
O2 U1 U3 102.20(10) . . ?
O2 U1 O10 87.35(12) . . ?
O2 U1 O12 91.07(12) . . ?
O2 U1 O8 95.91(13) . . ?
O2 U1 O1 176.16(15) . . ?
O2 U1 O16 90.12(14) . . ?
O2 U1 O7 91.97(13) . . ?
O8 U1 U3 36.30(7) . . ?
O8 U1 O10 72.13(10) . . ?
O8 U1 O12 149.29(10) . . ?
O8 U1 O16 142.27(11) . . ?
O1 U1 U3 81.64(10) . . ?
O1 U1 O10 91.62(12) . . ?
O1 U1 O12 87.24(12) . . ?
O1 U1 O8 87.28(13) . . ?
O1 U1 O16 86.05(14) . . ?
O1 U1 O7 91.13(13) . . ?
O16 U1 U3 167.63(9) . . ?
O7 U1 U3 35.08(7) . . ?
O7 U1 O10 141.85(10) . . ?
O7 U1 O12 79.92(10) . . ?
O7 U1 O8 70.01(10) . . ?
O7 U1 O16 147.15(11) . . ?
U2 U3 U1 69.191(11) . . ?
O8 U3 U2 105.48(7) . . ?
O8 U3 U1 37.33(7) . . ?
O8 U3 O18 73.64(10) . . ?
O8 U3 O9 142.55(11) . . ?
O8 U3 O17 146.02(12) . . ?
O18 U3 U2 176.22(9) . . ?
O18 U3 U1 109.30(7) . . ?
O18 U3 O17 72.51(12) . . ?
O7 U3 U2 34.39(7) . . ?
O7 U3 U1 35.17(7) . . ?
O7 U3 O8 71.11(10) . . ?
O7 U3 O18 144.39(10) . . ?
O7 U3 O9 71.47(10) . . ?
O7 U3 O17 142.87(12) . . ?
O9 U3 U2 37.08(8) . . ?
O9 U3 U1 105.92(8) . . ?
O9 U3 O18 143.72(11) . . ?
O9 U3 O17 71.41(12) . . ?
O5 U3 U2 91.39(11) . . ?
O5 U3 U1 84.67(11) . . ?
O5 U3 O8 92.23(15) . . ?
O5 U3 O18 84.99(14) . . ?
O5 U3 O7 91.46(14) . . ?
O5 U3 O9 89.89(15) . . ?
O5 U3 O17 87.79(16) . . ?
O17 U3 U2 108.49(10) . . ?
O17 U3 U1 172.03(11) . . ?
O6 U3 U2 93.04(12) . . ?
O6 U3 U1 99.86(13) . . ?
O6 U3 O8 89.63(15) . . ?
O6 U3 O18 90.63(15) . . ?
O6 U3 O7 93.98(16) . . ?
O6 U3 O9 91.75(16) . . ?
O6 U3 O5 174.56(17) . . ?
O6 U3 O17 87.81(17) . . ?
C19 O13 U2 129.4(3) . . ?
C1 O10 U1 130.7(3) . . ?
C37 O15 U2 95.1(2) . . ?
C19 O12 U1 138.7(3) . . ?
C37 O14 U2 92.2(2) . . ?
U3 O8 U1 106.37(11) . . ?
C55 O18 U3 125.9(3) . . ?
U1 O16 H16A 109.7 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.3 . . ?
U2 O7 U1 138.27(13) . . ?
U2 O7 U3 110.54(12) . . ?
U3 O7 U1 109.75(11) . . ?
U2 O9 U3 105.62(13) . . ?
C94 N38 C102 111.1(3) . . ?
C94 N38 C79 120.3(3) . 7_666 ?
C79 N38 C102 123.6(3) 7_666 . ?
C101 N24 C85 123.3(3) . . ?
C86 N24 C101 112.2(3) . . ?
C86 N24 C85 121.8(3) . . ?
C100 N25 C85 123.1(3) . . ?
C84 N25 C100 112.4(4) . . ?
C84 N25 C85 123.5(4) . . ?
C81 N29 C96 122.6(4) . . ?
C80 N29 C81 123.5(4) . . ?
C80 N29 C96 112.8(4) . . ?
C13 N1 C9 119.2(4) . . ?
C13 N1 C8 121.8(4) . . ?
C9 N1 C8 118.8(4) . . ?
C97 N28 C81 123.2(4) . . ?
C82 N28 C81 121.7(4) . . ?
C82 N28 C97 112.7(4) . . ?
C88 N31 C95 112.2(3) . . ?
C88 N31 C87 120.7(3) . . ?
C87 N31 C95 120.7(3) . . ?
U3 O17 H17A 110.0 . . ?
U3 O17 H17B 108.2 . . ?
H17A O17 H17B 104.5 . . ?
C88 N32 C96 112.1(3) . . ?
C88 N32 C89 121.0(4) . . ?
C89 N32 C96 121.6(4) . . ?
C35 N4 C34 115.8(5) . . ?
C91 N35 C99 124.1(4) . . ?
C92 N35 C91 122.2(4) . . ?
C92 N35 C99 112.5(3) . . ?
C58 N10 C76 121.4(5) . . ?
C57 N10 C76 111.2(5) . . ?
C57 N10 C58 121.2(5) . . ?
C93 N36 C100 122.6(3) . . ?
C92 N36 C100 112.2(3) . . ?
C92 N36 C93 121.6(4) . . ?
C57 N9 C75 110.9(5) . . ?
C57 N9 C56 123.1(4) . . ?
C56 N9 C75 123.7(5) . . ?
C66 N17 C75 109.9(5) . . ?
C66 N17 C67 120.9(5) . . ?
C75 N17 C67 123.8(5) . . ?
C97 N33 C89 123.8(4) . . ?
C90 N33 C97 113.0(4) . . ?
C90 N33 C89 122.2(4) . . ?
C67 N16 C74 122.4(5) . . ?
C68 N16 C67 120.3(5) . . ?
C68 N16 C74 112.4(5) . . ?
C55 N8 C74 111.7(5) . . ?
C55 N8 C56 123.7(4) . . ?
C56 N8 C74 124.2(5) . . ?
C55 N7 C61 123.1(4) . 5_656 ?
C55 N7 C73 110.8(5) . . ?
C61 N7 C73 122.1(5) 5_656 . ?
C68 N15 C73 111.3(5) . . ?
C68 N15 C69 123.5(5) . . ?
C69 N15 C73 124.8(6) . . ?
C70 N14 C72 112.8(5) . . ?
C70 N14 C69 122.2(5) . . ?
C69 N14 C72 123.7(5) . . ?
C70 N13 C71 113.6(5) . . ?
C70 N13 C60 122.3(5) . 5_656 ?
C71 N13 C60 123.9(5) . 5_656 ?
O15 C37 U2 59.1(2) . . ?
O15 C37 O14 120.7(4) . . ?
O15 C37 C38 119.1(4) . . ?
O14 C37 U2 61.7(2) . . ?
O14 C37 C38 120.2(4) . . ?
C38 C37 U2 175.3(3) . . ?
C53 N6 C52 117.8(5) . . ?
C95 N30 C79 121.0(3) . . ?
C80 N30 C95 112.4(4) . . ?
C80 N30 C79 122.5(3) . . ?
C84 N26 C99 112.3(4) . . ?
C84 N26 C83 121.3(4) . . ?
C83 N26 C99 123.5(4) . . ?
C82 N27 C98 113.0(4) . . ?
C82 N27 C83 121.9(4) . . ?
C83 N27 C98 122.7(4) . . ?
C27 N3 C26 120.1(4) . . ?
C31 N3 C27 120.1(4) . . ?
C31 N3 C26 119.7(4) . . ?
C93 N37 C101 124.1(4) . . ?
C94 N37 C101 112.9(3) . . ?
C94 N37 C93 122.2(4) . . ?
C102 N23 C87 123.1(3) . 7_666 ?
C86 N23 C102 112.7(3) . . ?
C86 N23 C87 123.0(3) . 7_666 ?
O13 C19 C20 116.1(3) . . ?
O12 C19 O13 124.0(4) . . ?
O12 C19 C20 119.9(4) . . ?
N24 C101 N37 114.5(3) . . ?
N24 C101 H101 111.7 . . ?
N24 C101 C102 103.5(3) . . ?
N37 C101 H101 111.7 . . ?
N37 C101 C102 103.0(3) . . ?
C102 C101 H101 111.7 . . ?
N38 C102 C101 104.1(3) . . ?
N38 C102 H102 111.6 . . ?
N23 C102 N38 114.3(3) . . ?
N23 C102 C101 103.0(3) . . ?
N23 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 C25 119.5(4) . . ?
C25 C20 C19 120.5(4) . . ?
C45 N5 C44 118.8(5) . . ?
C49 N5 C45 121.0(4) . . ?
C49 N5 C44 119.9(4) . . ?
C90 N34 C91 122.4(4) . . ?
C90 N34 C98 112.5(4) . . ?
C98 N34 C91 123.1(4) . . ?
C16 N2 C17 115.8(6) . . ?
C59 N12 C60 122.3(5) . . ?
C59 N12 C78 112.9(5) . . ?
C60 N12 C78 121.8(5) . . ?
C64 N20 C78 112.8(5) . . ?
C64 N20 C63 122.2(5) . . ?
C63 N20 C78 124.5(5) . . ?
C46 C47 C50 120.4(4) . . ?
C46 C47 C48 117.4(4) . . ?
C48 C47 C50 122.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
N29 C81 N28 113.6(4) . . ?
N29 C81 H81A 108.8 . . ?
N29 C81 H81B 108.8 . . ?
N28 C81 H81A 108.8 . . ?
N28 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
N29 C96 N32 114.2(3) . . ?
N29 C96 H96 111.8 . . ?
N29 C96 C95 103.4(3) . . ?
N32 C96 H96 111.8 . . ?
N32 C96 C95 103.4(3) . . ?
C95 C96 H96 111.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
N31 C95 C96 103.9(3) . . ?
N31 C95 H95 112.0 . . ?
N30 C95 N31 113.2(3) . . ?
N30 C95 C96 103.3(3) . . ?
N30 C95 H95 112.0 . . ?
C96 C95 H95 112.0 . . ?
C54 C50 C47 121.4(4) . . ?
C54 C50 C51 118.5(5) . . ?
C51 C50 C47 120.0(4) . . ?
N25 C100 N36 114.6(3) . . ?
N25 C100 H100 111.5 . . ?
N25 C100 C99 103.9(3) . . ?
N36 C100 H100 111.5 . . ?
N36 C100 C99 103.4(3) . . ?
C99 C100 H100 111.5 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(5) . . ?
C45 C46 H46 119.6 . . ?
N35 C91 N34 113.9(4) . . ?
N35 C91 H91A 108.8 . . ?
N35 C91 H91B 108.8 . . ?
N34 C91 H91A 108.8 . . ?
N34 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C6 C5 C8 121.7(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C8 119.6(4) . . ?
N36 C93 N37 114.3(3) . . ?
N36 C93 H93A 108.7 . . ?
N36 C93 H93B 108.7 . . ?
N37 C93 H93A 108.7 . . ?
N37 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
O26 C94 N38 125.1(4) . . ?
O26 C94 N37 126.2(4) . . ?
N37 C94 N38 108.7(4) . . ?
C43 C38 C37 121.5(4) . . ?
C43 C38 C39 119.8(4) . . ?
C39 C38 C37 118.7(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 120.1(4) . . ?
N35 C92 N36 108.0(4) . . ?
O27 C92 N35 126.2(4) . . ?
O27 C92 N36 125.8(4) . . ?
O29 C88 N31 126.0(4) . . ?
O29 C88 N32 126.0(4) . . ?
N31 C88 N32 108.0(4) . . ?
O32 C84 N25 126.4(5) . . ?
O32 C84 N26 125.5(4) . . ?
N25 C84 N26 108.1(4) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C30 C29 C32 122.7(4) . . ?
C30 C29 C28 117.5(4) . . ?
C28 C29 C32 119.7(4) . . ?
C18 C14 C11 122.4(5) . . ?
C18 C14 C15 116.2(5) . . ?
C15 C14 C11 121.2(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
N24 C86 N23 108.4(3) . . ?
O33 C86 N24 126.4(4) . . ?
O33 C86 N23 125.2(4) . . ?
N28 C97 H97 111.6 . . ?
N28 C97 C98 103.3(3) . . ?
N33 C97 N28 115.2(4) . . ?
N33 C97 H97 111.6 . . ?
N33 C97 C98 102.9(3) . . ?
C98 C97 H97 111.6 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
N3 C27 H27 119.8 . . ?
N3 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
O18 C55 N8 124.6(5) . . ?
O18 C55 N7 125.3(5) . . ?
N8 C55 N7 110.1(4) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.5(4) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
N1 C13 C12 122.0(4) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.5 . . ?
N6 C52 H52 118.6 . . ?
N6 C52 C51 122.9(5) . . ?
C51 C52 H52 118.6 . . ?
C33 C32 C29 123.3(4) . . ?
C33 C32 C36 116.5(5) . . ?
C36 C32 C29 120.1(4) . . ?
N1 C9 H9 119.3 . . ?
N1 C9 C10 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
N5 C45 C46 120.6(5) . . ?
N5 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
N10 C76 H76 111.8 . . ?
N10 C76 C75 103.1(5) . . ?
C75 C76 H76 111.8 . . ?
N18 C76 N10 113.8(4) . . ?
N18 C76 H76 111.8 . . ?
N18 C76 C75 104.0(5) . . ?
C38 C43 H43 120.2 . . ?
C38 C43 C42 119.7(4) . . ?
C42 C43 H43 120.2 . . ?
N38 C79 N30 113.3(3) 7_666 . ?
N38 C79 H79A 108.9 7_666 . ?
N38 C79 H79B 108.9 7_666 . ?
N30 C79 H79A 108.9 . . ?
N30 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
N3 C31 C30 121.7(4) . . ?
N3 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C50 C54 H54 120.9 . . ?
C53 C54 C50 118.2(5) . . ?
C53 C54 H54 120.9 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 118.9(5) . . ?
C52 C51 H51 120.5 . . ?
N35 C99 N26 114.5(3) . . ?
N35 C99 C100 103.6(3) . . ?
N35 C99 H99 111.6 . . ?
N26 C99 C100 103.2(3) . . ?
N26 C99 H99 111.6 . . ?
C100 C99 H99 111.6 . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
N10 C58 N11 114.7(5) . . ?
H58A C58 H58B 107.6 . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
N6 C53 C54 123.7(5) . . ?
N6 C53 H53 118.2 . . ?
C54 C53 H53 118.2 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
O28 C90 N33 126.1(5) . . ?
O28 C90 N34 125.5(4) . . ?
N34 C90 N33 108.4(4) . . ?
N14 C72 H72 111.6 . . ?
N14 C72 C71 103.2(4) . . ?
C71 C72 H72 111.6 . . ?
N22 C72 N14 114.5(5) 5_656 . ?
N22 C72 H72 111.6 5_656 . ?
N22 C72 C71 104.0(4) 5_656 . ?
N27 C82 N28 107.8(4) . . ?
O31 C82 N28 126.4(4) . . ?
O31 C82 N27 125.9(4) . . ?
N32 C89 H89A 108.9 . . ?
N32 C89 H89B 108.9 . . ?
N33 C89 N32 113.3(4) . . ?
N33 C89 H89A 108.9 . . ?
N33 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
O23 C66 N17 125.3(7) . . ?
O23 C66 N18 125.3(6) . . ?
N18 C66 N17 109.4(5) . . ?
N27 C98 N34 114.4(4) . . ?
N27 C98 C97 103.1(3) . . ?
N27 C98 H98 111.9 . . ?
N34 C98 C97 103.1(3) . . ?
N34 C98 H98 111.9 . . ?
C97 C98 H98 111.9 . . ?
N31 C87 H87A 109.0 . . ?
N31 C87 H87B 109.0 . . ?
N23 C87 N31 113.1(3) 7_666 . ?
N23 C87 H87A 109.0 7_666 . ?
N23 C87 H87B 109.0 7_666 . ?
H87A C87 H87B 107.8 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
N7 C61 H61A 108.8 5_656 . ?
N7 C61 H61B 108.8 5_656 . ?
H61A C61 H61B 107.7 . . ?
N22 C61 N7 113.6(4) . 5_656 ?
N22 C61 H61A 108.8 . . ?
N22 C61 H61B 108.8 . . ?
O21 C62 N21 126.4(5) . . ?
O21 C62 N22 125.9(5) . . ?
N21 C62 N22 107.6(4) . . ?
C12 C11 C14 120.6(5) . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 C14 122.3(5) . . ?
N5 C49 H49 119.7 . . ?
N5 C49 C48 120.5(4) . . ?
C48 C49 H49 119.7 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(5) . . ?
C34 C33 H33 120.3 . . ?
N1 C8 C5 113.5(3) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O25 C70 N14 126.0(6) . . ?
O25 C70 N13 126.2(6) . . ?
N13 C70 N14 107.7(5) . . ?
N9 C75 N17 112.7(5) . . ?
N9 C75 C76 104.9(5) . . ?
N9 C75 H75 111.5 . . ?
N17 C75 C76 104.4(4) . . ?
N17 C75 H75 111.5 . . ?
C76 C75 H75 111.5 . . ?
N13 C71 C72 102.6(5) . . ?
N13 C71 H71 111.5 . . ?
C72 C71 H71 111.5 . . ?
N21 C71 N13 115.9(5) 5_656 . ?
N21 C71 C72 103.0(4) 5_656 . ?
N21 C71 H71 111.5 5_656 . ?
N7 C73 H73 112.2 . . ?
N7 C73 C74 102.4(5) . . ?
N15 C73 N7 113.0(4) . . ?
N15 C73 H73 112.2 . . ?
N15 C73 C74 104.3(5) . . ?
C74 C73 H73 112.2 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
N17 C67 H67A 109.0 . . ?
N17 C67 H67B 109.0 . . ?
N16 C67 N17 112.9(4) . . ?
N16 C67 H67A 109.0 . . ?
N16 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
O24 C68 N16 125.7(7) . . ?
O24 C68 N15 126.2(6) . . ?
N16 C68 N15 108.0(5) . . ?
C42 C41 C44 120.4(4) . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 C44 119.9(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42 119.6 . . ?
C32 C36 H36 120.7 . . ?
C32 C36 C35 118.7(5) . . ?
C35 C36 H36 120.7 . . ?
O22 C64 N20 126.5(6) . . ?
O22 C64 N19 126.1(6) . . ?
N20 C64 N19 107.4(5) . . ?
N12 C59 N11 107.9(5) . . ?
O20 C59 N12 126.2(6) . . ?
O20 C59 N11 125.9(6) . . ?
N29 C80 N30 107.8(4) . . ?
O30 C80 N29 126.6(4) . . ?
O30 C80 N30 125.6(4) . . ?
N16 C74 C73 102.9(5) . . ?
N16 C74 H74 111.8 . . ?
N8 C74 N16 114.1(5) . . ?
N8 C74 C73 103.7(4) . . ?
N8 C74 H74 111.8 . . ?
C73 C74 H74 111.8 . . ?
H65A C65 H65B 107.7 . . ?
N19 C65 H65A 108.9 . . ?
N19 C65 H65B 108.9 . . ?
N19 C65 N18 113.6(4) . . ?
N18 C65 H65A 108.9 . . ?
N18 C65 H65B 108.9 . . ?
N5 C44 C41 107.9(4) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
N13 C60 H60A 108.6 5_656 . ?
N13 C60 H60B 108.6 5_656 . ?
N12 C60 N13 114.8(4) . 5_656 ?
N12 C60 H60A 108.6 . . ?
N12 C60 H60B 108.6 . . ?
H60A C60 H60B 107.5 . . ?
O19 C57 N10 125.6(6) . . ?
O19 C57 N9 125.5(6) . . ?
N10 C57 N9 108.9(5) . . ?
C14 C18 H18 120.5 . . ?
C14 C18 C17 118.9(7) . . ?
C17 C18 H18 120.5 . . ?
N15 C69 H69A 108.7 . . ?
N15 C69 H69B 108.7 . . ?
N14 C69 N15 114.2(4) . . ?
N14 C69 H69A 108.7 . . ?
N14 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
N26 C83 N27 113.2(4) . . ?
N26 C83 H83A 108.9 . . ?
N26 C83 H83B 108.9 . . ?
N27 C83 H83A 108.9 . . ?
N27 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
N4 C34 C33 124.6(6) . . ?
N4 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
N12 C78 H78 111.4 . . ?
N12 C78 C77 103.2(5) . . ?
N20 C78 N12 115.5(5) . . ?
N20 C78 H78 111.4 . . ?
N20 C78 C77 103.2(5) . . ?
C77 C78 H78 111.4 . . ?
N4 C35 C36 124.8(5) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
N9 C56 H56A 108.5 . . ?
N9 C56 H56B 108.5 . . ?
N8 C56 N9 115.2(4) . . ?
N8 C56 H56A 108.5 . . ?
N8 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C39 C40 C41 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
N2 C17 C18 124.8(8) . . ?
N2 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
N20 C63 H63A 108.7 . . ?
N20 C63 H63B 108.7 . . ?
N20 C63 N21 114.3(4) . . ?
H63A C63 H63B 107.6 . . ?
N21 C63 H63A 108.7 . . ?
N21 C63 H63B 108.7 . . ?
O10 C1 C2 116.2(4) . . ?
O11 C1 O10 124.6(4) . . ?
O11 C1 C2 119.1(4) . . ?
N24 C85 H85A 108.6 . . ?
N24 C85 H85B 108.6 . . ?
N25 C85 N24 114.5(3) . . ?
N25 C85 H85A 108.6 . . ?
N25 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C64 N19 C65 121.7(5) . . ?
C64 N19 C77 112.6(5) . . ?
C65 N19 C77 122.4(5) . . ?
C59 N11 C58 121.2(5) . . ?
C59 N11 C77 111.8(5) . . ?
C77 N11 C58 122.4(5) . . ?
C62 N21 C71 113.0(5) . 5_656 ?
C62 N21 C63 121.6(4) . . ?
C71 N21 C63 122.9(5) 5_656 . ?
C61 N22 C72 123.6(4) . 5_656 ?
C62 N22 C72 112.2(5) . 5_656 ?
C62 N22 C61 121.0(4) . . ?
C66 N18 C76 111.4(5) . . ?
C66 N18 C65 123.1(5) . . ?
C65 N18 C76 123.2(6) . . ?
C78 C77 H77 111.6 . . ?
N19 C77 C78 103.8(5) . . ?
N19 C77 N11 113.8(5) . . ?
N19 C77 H77 111.6 . . ?
N11 C77 C78 103.7(5) . . ?
N11 C77 H77 111.6 . . ?
N2 C16 C15 125.1(7) . . ?
N2 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C23 C24 H24 119.7 . . ?
C22 C23 C26 120.8(4) . . ?
C22 C23 C24 119.3(4) . . ?
C24 C23 C26 119.8(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
U2 U3 3.7023(5) . ?
U2 O13 2.351(3) . ?
U2 O15 2.477(3) . ?
U2 O14 2.533(3) . ?
U2 O4 1.788(3) . ?
U2 O3 1.775(3) . ?
U2 O7 2.233(3) . ?
U2 O9 2.318(3) . ?
U2 C37 2.876(4) . ?
U1 U3 3.7194(6) . ?
U1 O10 2.394(3) . ?
U1 O12 2.451(3) . ?
U1 O2 1.786(3) . ?
U1 O8 2.351(3) . ?
U1 O1 1.787(3) . ?
U1 O16 2.466(3) . ?
U1 O7 2.276(3) . ?
U3 O8 2.295(3) . ?
U3 O18 2.489(3) . ?
U3 O7 2.271(3) . ?
U3 O9 2.330(3) . ?
U3 O5 1.799(4) . ?
U3 O17 2.595(4) . ?
U3 O6 1.786(4) . ?
O19 C57 1.229(6) . ?
O13 C19 1.274(5) . ?
O10 C1 1.277(5) . ?
O15 C37 1.258(5) . ?
O12 C19 1.250(5) . ?
O14 C37 1.266(5) . ?
O18 C55 1.249(5) . ?
O16 H16A 0.8534 . ?
O16 H16B 0.8539 . ?
N38 C102 1.456(5) . ?
N38 C94 1.381(5) . ?
N38 C79 1.444(6) 7_666 ?
N24 C101 1.450(5) . ?
N24 C86 1.356(5) . ?
N24 C85 1.453(5) . ?
O29 C88 1.219(5) . ?
O11 C1 1.240(5) . ?
O32 C84 1.216(5) . ?
N25 C100 1.444(5) . ?
N25 C84 1.366(6) . ?
N25 C85 1.451(6) . ?
N29 C81 1.433(6) . ?
N29 C96 1.449(5) . ?
N29 C80 1.362(6) . ?
N1 C13 1.332(6) . ?
N1 C9 1.343(6) . ?
N1 C8 1.499(5) . ?
N28 C81 1.460(5) . ?
N28 C97 1.447(6) . ?
N28 C82 1.379(6) . ?
O25 C70 1.230(6) . ?
N31 C95 1.452(5) . ?
N31 C88 1.372(5) . ?
N31 C87 1.449(5) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8499 . ?
N32 C96 1.454(5) . ?
N32 C88 1.380(6) . ?
N32 C89 1.447(6) . ?
N4 C34 1.320(8) . ?
N4 C35 1.305(8) . ?
O26 C94 1.223(5) . ?
O33 C86 1.231(5) . ?
O24 C68 1.215(7) . ?
N35 C91 1.444(6) . ?
N35 C92 1.373(6) . ?
N35 C99 1.445(6) . ?
N10 C76 1.464(7) . ?
N10 C58 1.443(8) . ?
N10 C57 1.369(8) . ?
N36 C100 1.453(5) . ?
N36 C93 1.435(5) . ?
N36 C92 1.373(5) . ?
N9 C75 1.449(6) . ?
N9 C57 1.369(8) . ?
N9 C56 1.446(8) . ?
N17 C66 1.376(8) . ?
N17 C75 1.450(7) . ?
N17 C67 1.451(8) . ?
O21 C62 1.214(6) . ?
N33 C97 1.442(5) . ?
N33 C90 1.365(6) . ?
N33 C89 1.442(6) . ?
N16 C67 1.434(8) . ?
N16 C68 1.376(8) . ?
N16 C74 1.447(7) . ?
N8 C55 1.353(7) . ?
N8 C74 1.437(6) . ?
N8 C56 1.435(8) . ?
N7 C55 1.354(7) . ?
N7 C61 1.455(7) 5_656 ?
N7 C73 1.467(6) . ?
N15 C73 1.436(7) . ?
N15 C68 1.388(8) . ?
N15 C69 1.436(8) . ?
N14 C72 1.454(7) . ?
N14 C70 1.364(7) . ?
N14 C69 1.428(8) . ?
N13 C70 1.358(7) . ?
N13 C71 1.450(7) . ?
N13 C60 1.452(8) 5_656 ?
C37 C38 1.502(5) . ?
O27 C92 1.233(5) . ?
N6 C52 1.337(7) . ?
N6 C53 1.329(7) . ?
N30 C95 1.447(5) . ?
N30 C79 1.450(5) . ?
N30 C80 1.375(6) . ?
N26 C84 1.379(6) . ?
N26 C99 1.446(5) . ?
N26 C83 1.440(6) . ?
N27 C82 1.372(6) . ?
N27 C98 1.447(6) . ?
N27 C83 1.447(6) . ?
N3 C27 1.344(6) . ?
N3 C26 1.491(5) . ?
N3 C31 1.340(6) . ?
N37 C101 1.451(5) . ?
N37 C93 1.446(5) . ?
N37 C94 1.358(6) . ?
N23 C102 1.445(5) . ?
N23 C86 1.363(5) . ?
N23 C87 1.447(5) 7_666 ?
O31 C82 1.221(6) . ?
C19 C20 1.491(5) . ?
C101 H101 0.9800 . ?
C101 C102 1.541(6) . ?
O28 C90 1.219(6) . ?
C102 H102 0.9800 . ?
C20 C21 1.392(6) . ?
C20 C25 1.392(5) . ?
O22 C64 1.207(7) . ?
N5 C45 1.343(6) . ?
N5 C49 1.339(7) . ?
N5 C44 1.496(6) . ?
O30 C80 1.223(5) . ?
N34 C91 1.451(5) . ?
N34 C90 1.364(6) . ?
N34 C98 1.448(6) . ?
O23 C66 1.240(7) . ?
N2 C17 1.317(10) . ?
N2 C16 1.288(10) . ?
N12 C59 1.366(8) . ?
N12 C60 1.442(8) . ?
N12 C78 1.460(7) . ?
N20 C64 1.371(7) . ?
N20 C78 1.450(7) . ?
N20 C63 1.434(7) . ?
C47 C50 1.487(6) . ?
C47 C46 1.387(7) . ?
C47 C48 1.405(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(6) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C96 H96 0.9800 . ?
C96 C95 1.541(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(6) . ?
C95 H95 0.9800 . ?
C50 C54 1.389(7) . ?
C50 C51 1.390(7) . ?
C100 H100 0.9800 . ?
C100 C99 1.544(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.360(7) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C5 C6 1.399(6) . ?
C5 C4 1.390(6) . ?
C5 C8 1.512(6) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C38 C43 1.370(6) . ?
C38 C39 1.409(6) . ?
O20 C59 1.212(7) . ?
C2 C3 1.403(6) . ?
C2 C7 1.388(6) . ?
C2 C1 1.507(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(6) . ?
C12 C11 1.395(6) . ?
C29 C30 1.382(6) . ?
C29 C32 1.489(6) . ?
C29 C28 1.400(6) . ?
C14 C11 1.486(6) . ?
C14 C18 1.375(9) . ?
C14 C15 1.385(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C97 H97 0.9800 . ?
C97 C98 1.562(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.514(6) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.375(7) . ?
C32 C33 1.372(7) . ?
C32 C36 1.394(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(7) . ?
C7 H7 0.9300 . ?
C45 H45 0.9300 . ?
C76 H76 0.9800 . ?
C76 C75 1.514(9) . ?
C76 N18 1.440(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.383(6) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C31 H31 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.380(8) . ?
C54 H54 0.9300 . ?
C54 C53 1.379(8) . ?
C51 H51 0.9300 . ?
C99 H99 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N11 1.470(8) . ?
C53 H53 0.9300 . ?
C28 H28 0.9300 . ?
C72 H72 0.9800 . ?
C72 C71 1.551(9) . ?
C72 N22 1.451(7) 5_656 ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C66 N18 1.359(8) . ?
C98 H98 0.9800 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.377(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 N22 1.436(7) . ?
C62 N21 1.378(7) . ?
C62 N22 1.382(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.378(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C75 H75 0.9800 . ?
C71 H71 0.9800 . ?
C71 N21 1.450(7) 5_656 ?
C73 H73 0.9800 . ?
C73 C74 1.550(9) . ?
C48 H48 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C41 C42 1.379(7) . ?
C41 C44 1.518(6) . ?
C41 C40 1.378(7) . ?
C42 H42 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.404(7) . ?
C64 N19 1.376(7) . ?
C59 N11 1.376(8) . ?
C74 H74 0.9800 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 N19 1.431(8) . ?
C65 N18 1.439(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.398(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.397(9) . ?
C78 H78 0.9800 . ?
C78 C77 1.536(10) . ?
C35 H35 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C40 H40 0.9300 . ?
C17 H17 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 N21 1.450(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
N19 C77 1.443(8) . ?
N11 C77 1.468(7) . ?
C77 H77 0.9800 . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.389(6) . ?
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
U2 O13 C19 O12 33.3(6) . . . . ?
U2 O13 C19 C20 -146.5(3) . . . . ?
U2 O15 C37 O14 -3.1(4) . . . . ?
U2 O15 C37 C38 175.0(3) . . . . ?
U2 O14 C37 O15 3.0(4) . . . . ?
U2 O14 C37 C38 -175.0(3) . . . . ?
U1 O10 C1 O11 -2.7(7) . . . . ?
U1 O10 C1 C2 179.3(3) . . . . ?
U1 O12 C19 O13 30.5(7) . . . . ?
U1 O12 C19 C20 -149.7(3) . . . . ?
U3 O18 C55 N8 91.4(6) . . . . ?
U3 O18 C55 N7 -88.4(5) . . . . ?
O13 C19 C20 C21 -150.9(4) . . . . ?
O13 C19 C20 C25 24.0(5) . . . . ?
O15 C37 C38 C43 -174.4(4) . . . . ?
O15 C37 C38 C39 4.0(6) . . . . ?
O12 C19 C20 C21 29.3(6) . . . . ?
O12 C19 C20 C25 -155.9(4) . . . . ?
O14 C37 C38 C43 3.7(6) . . . . ?
O14 C37 C38 C39 -178.0(4) . . . . ?
N24 C101 C102 N38 -116.5(3) . . . . ?
N24 C101 C102 N23 3.1(4) . . . . ?
N25 C100 C99 N35 123.0(3) . . . . ?
N25 C100 C99 N26 3.2(4) . . . . ?
N29 C96 C95 N31 121.6(3) . . . . ?
N29 C96 C95 N30 3.3(4) . . . . ?
N1 C9 C10 C11 0.4(10) . . . . ?
N28 C97 C98 N27 -1.4(4) . . . . ?
N28 C97 C98 N34 -120.7(4) . . . . ?
N32 C96 C95 N31 2.3(4) . . . . ?
N32 C96 C95 N30 -116.1(3) . . . . ?
N10 C76 C75 N9 7.9(5) . . . . ?
N10 C76 C75 N17 -110.9(4) . . . . ?
N10 C76 N18 C66 107.7(6) . . . . ?
N10 C76 N18 C65 -89.0(6) . . . . ?
N10 C58 N11 C59 -125.4(6) . . . . ?
N10 C58 N11 C77 80.8(7) . . . . ?
N36 C100 C99 N35 3.0(4) . . . . ?
N36 C100 C99 N26 -116.7(3) . . . . ?
N17 C66 N18 C76 -2.6(6) . . . . ?
N17 C66 N18 C65 -166.0(5) . . . . ?
O21 C62 N21 C71 -171.9(5) . . . 5_656 ?
O21 C62 N21 C63 -9.6(8) . . . . ?
O21 C62 N22 C72 171.8(5) . . . 5_656 ?
O21 C62 N22 C61 11.5(8) . . . . ?
N33 C97 C98 N27 118.8(4) . . . . ?
N33 C97 C98 N34 -0.5(4) . . . . ?
N7 C61 N22 C72 88.0(6) 5_656 . . 5_656 ?
N7 C61 N22 C62 -114.0(5) 5_656 . . . ?
N7 C73 C74 N16 109.8(4) . . . . ?
N7 C73 C74 N8 -9.4(5) . . . . ?
N15 C73 C74 N16 -8.1(5) . . . . ?
N15 C73 C74 N8 -127.3(4) . . . . ?
N14 C72 C71 N13 -0.7(5) . . . . ?
N14 C72 C71 N21 120.1(4) . . . 5_656 ?
C37 C38 C43 C42 179.0(4) . . . . ?
C37 C38 C39 C40 -178.3(5) . . . . ?
N6 C52 C51 C50 1.0(8) . . . . ?
N3 C27 C28 C29 -1.0(8) . . . . ?
N3 C26 C23 C22 -104.3(5) . . . . ?
N3 C26 C23 C24 80.4(5) . . . . ?
N37 C101 C102 N38 3.0(4) . . . . ?
N37 C101 C102 N23 122.6(3) . . . . ?
C19 C20 C21 C22 172.8(4) . . . . ?
C19 C20 C25 C24 -174.4(4) . . . . ?
C101 N24 C86 O33 -171.5(4) . . . . ?
C101 N24 C86 N23 5.7(5) . . . . ?
C101 N24 C85 N25 -84.2(5) . . . . ?
C101 N37 C93 N36 82.9(5) . . . . ?
C101 N37 C94 N38 -1.5(5) . . . . ?
C101 N37 C94 O26 176.4(4) . . . . ?
C102 N38 C94 O26 -174.3(4) . . . . ?
C102 N38 C94 N37 3.6(5) . . . . ?
C102 N23 C86 N24 -3.5(5) . . . . ?
C102 N23 C86 O33 173.7(4) . . . . ?
C20 C21 C22 C23 2.3(7) . . . . ?
C20 C25 C24 C23 1.0(6) . . . . ?
O22 C64 N19 C65 -14.9(9) . . . . ?
O22 C64 N19 C77 -174.8(5) . . . . ?
N5 C49 C48 C47 2.1(7) . . . . ?
O23 C66 N18 C76 178.5(5) . . . . ?
O23 C66 N18 C65 15.2(8) . . . . ?
N12 C59 N11 C58 -164.1(5) . . . . ?
N12 C59 N11 C77 -7.7(6) . . . . ?
N12 C78 C77 N19 -120.7(5) . . . . ?
N12 C78 C77 N11 -1.5(6) . . . . ?
N20 C64 N19 C65 162.8(5) . . . . ?
N20 C64 N19 C77 2.9(6) . . . . ?
N20 C78 C77 N19 -0.1(5) . . . . ?
N20 C78 C77 N11 119.2(5) . . . . ?
N20 C63 N21 C62 109.7(6) . . . . ?
N20 C63 N21 C71 -89.7(6) . . . 5_656 ?
C47 C50 C54 C53 175.5(5) . . . . ?
C47 C50 C51 C52 -176.9(5) . . . . ?
C47 C46 C45 N5 1.2(8) . . . . ?
C21 C20 C25 C24 0.5(6) . . . . ?
C21 C22 C23 C26 -176.1(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C81 N29 C96 N32 -80.6(5) . . . . ?
C81 N29 C96 C95 167.9(4) . . . . ?
C81 N29 C80 N30 -171.0(4) . . . . ?
C81 N29 C80 O30 9.1(8) . . . . ?
C81 N28 C97 N33 84.5(5) . . . . ?
C81 N28 C97 C98 -164.0(4) . . . . ?
C81 N28 C82 N27 166.8(4) . . . . ?
C81 N28 C82 O31 -12.8(8) . . . . ?
C96 N29 C81 N28 80.5(5) . . . . ?
C96 N29 C80 N30 -2.9(5) . . . . ?
C96 N29 C80 O30 177.2(5) . . . . ?
C96 N32 C88 O29 -173.6(4) . . . . ?
C96 N32 C88 N31 7.6(5) . . . . ?
C96 N32 C89 N33 -88.3(5) . . . . ?
C95 N31 C88 O29 175.2(4) . . . . ?
C95 N31 C88 N32 -5.9(5) . . . . ?
C95 N31 C87 N23 86.8(5) . . . 7_666 ?
C95 N30 C79 N38 -77.4(5) . . . 7_666 ?
C95 N30 C80 N29 5.3(5) . . . . ?
C95 N30 C80 O30 -174.8(4) . . . . ?
C50 C47 C46 C45 -179.9(4) . . . . ?
C50 C47 C48 C49 178.3(4) . . . . ?
C50 C54 C53 N6 1.9(9) . . . . ?
C100 N25 C84 O32 177.1(4) . . . . ?
C100 N25 C84 N26 -0.4(5) . . . . ?
C100 N25 C85 N24 82.6(5) . . . . ?
C100 N36 C93 N37 -85.0(5) . . . . ?
C100 N36 C92 N35 5.2(5) . . . . ?
C100 N36 C92 O27 -174.0(4) . . . . ?
C46 C47 C50 C54 -133.5(5) . . . . ?
C46 C47 C50 C51 43.5(7) . . . . ?
C46 C47 C48 C49 -2.9(7) . . . . ?
C91 N35 C92 N36 -171.3(4) . . . . ?
C91 N35 C92 O27 8.0(7) . . . . ?
C91 N35 C99 N26 -80.5(5) . . . . ?
C91 N35 C99 C100 167.9(4) . . . . ?
C91 N34 C90 N33 166.1(4) . . . . ?
C91 N34 C90 O28 -13.3(8) . . . . ?
C91 N34 C98 N27 84.0(5) . . . . ?
C91 N34 C98 C97 -164.8(4) . . . . ?
C5 C6 C7 C2 1.4(7) . . . . ?
C93 N36 C100 N25 83.6(5) . . . . ?
C93 N36 C100 C99 -164.1(4) . . . . ?
C93 N36 C92 N35 164.5(4) . . . . ?
C93 N36 C92 O27 -14.8(6) . . . . ?
C93 N37 C101 N24 -80.0(5) . . . . ?
C93 N37 C101 C102 168.4(4) . . . . ?
C93 N37 C94 N38 -171.2(4) . . . . ?
C93 N37 C94 O26 6.7(7) . . . . ?
C94 N38 C102 N23 -115.7(4) . . . . ?
C94 N38 C102 C101 -4.1(4) . . . . ?
C94 N37 C101 N24 110.6(4) . . . . ?
C94 N37 C101 C102 -1.0(4) . . . . ?
C94 N37 C93 N36 -108.6(5) . . . . ?
C38 C43 C42 C41 0.0(8) . . . . ?
C38 C39 C40 C41 -1.6(9) . . . . ?
O20 C59 N11 C58 15.8(9) . . . . ?
O20 C59 N11 C77 172.2(6) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C92 N35 C91 N34 -111.7(5) . . . . ?
C92 N35 C99 N26 111.5(4) . . . . ?
C92 N35 C99 C100 -0.2(4) . . . . ?
C92 N36 C100 N25 -117.4(4) . . . . ?
C92 N36 C100 C99 -5.1(4) . . . . ?
C92 N36 C93 N37 117.9(4) . . . . ?
C88 N31 C95 N30 113.5(4) . . . . ?
C88 N31 C95 C96 2.1(4) . . . . ?
C88 N31 C87 N23 -123.5(4) . . . 7_666 ?
C88 N32 C96 N29 -117.6(4) . . . . ?
C88 N32 C96 C95 -6.1(4) . . . . ?
C88 N32 C89 N33 119.5(4) . . . . ?
C84 N25 C100 N36 110.1(4) . . . . ?
C84 N25 C100 C99 -1.9(5) . . . . ?
C84 N25 C85 N24 -109.9(5) . . . . ?
C84 N26 C99 N35 -115.7(4) . . . . ?
C84 N26 C99 C100 -3.7(5) . . . . ?
C84 N26 C83 N27 115.4(5) . . . . ?
C29 C30 C31 N3 0.5(8) . . . . ?
C29 C32 C33 C34 175.1(5) . . . . ?
C29 C32 C36 C35 -175.7(5) . . . . ?
C14 C18 C17 N2 1.2(11) . . . . ?
C14 C15 C16 N2 0.2(10) . . . . ?
C3 C2 C7 C6 -0.4(7) . . . . ?
C3 C2 C1 O10 175.2(4) . . . . ?
C3 C2 C1 O11 -2.9(7) . . . . ?
C86 N24 C101 N37 -116.8(4) . . . . ?
C86 N24 C101 C102 -5.4(4) . . . . ?
C86 N24 C85 N25 115.8(4) . . . . ?
C86 N23 C102 N38 112.4(4) . . . . ?
C86 N23 C102 C101 0.1(4) . . . . ?
C97 N28 C81 N29 -86.8(5) . . . . ?
C97 N28 C82 N27 4.0(5) . . . . ?
C97 N28 C82 O31 -175.6(5) . . . . ?
C97 N33 C90 O28 177.0(5) . . . . ?
C97 N33 C90 N34 -2.4(5) . . . . ?
C97 N33 C89 N32 80.1(6) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C6 C5 C8 N1 -81.9(5) . . . . ?
C30 C29 C32 C33 160.1(5) . . . . ?
C30 C29 C32 C36 -23.2(7) . . . . ?
C30 C29 C28 C27 3.4(7) . . . . ?
C27 N3 C26 C23 52.7(6) . . . . ?
C27 N3 C31 C30 2.0(8) . . . . ?
C25 C20 C21 C22 -2.1(6) . . . . ?
C25 C24 C23 C22 -0.8(6) . . . . ?
C25 C24 C23 C26 174.6(4) . . . . ?
C55 N8 C74 N16 -106.3(6) . . . . ?
C55 N8 C74 C73 4.9(6) . . . . ?
C55 N8 C56 N9 111.8(6) . . . . ?
C55 N7 C73 N15 122.9(5) . . . . ?
C55 N7 C73 C74 11.4(5) . . . . ?
C26 N3 C27 C28 173.4(5) . . . . ?
C26 N3 C31 C30 -173.2(5) . . . . ?
C13 N1 C9 C10 1.9(8) . . . . ?
C13 N1 C8 C5 53.7(6) . . . . ?
C13 C12 C11 C14 -174.2(4) . . . . ?
C13 C12 C11 C10 2.6(7) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C4 C5 C8 N1 101.7(5) . . . . ?
C52 N6 C53 C54 -0.7(9) . . . . ?
C32 C29 C30 C31 172.6(5) . . . . ?
C32 C29 C28 C27 -172.5(5) . . . . ?
C32 C33 C34 N4 1.3(11) . . . . ?
C32 C36 C35 N4 -0.2(9) . . . . ?
C9 N1 C13 C12 -1.8(7) . . . . ?
C9 N1 C8 C5 -131.2(5) . . . . ?
C9 C10 C11 C12 -2.6(8) . . . . ?
C9 C10 C11 C14 174.2(5) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
C7 C2 C1 O10 -2.8(6) . . . . ?
C7 C2 C1 O11 179.1(5) . . . . ?
C45 N5 C49 C48 0.4(7) . . . . ?
C45 N5 C44 C41 -92.1(5) . . . . ?
C76 N10 C58 N11 -79.2(7) . . . . ?
C76 N10 C57 O19 -171.6(5) . . . . ?
C76 N10 C57 N9 8.7(6) . . . . ?
C43 C38 C39 C40 0.1(8) . . . . ?
C79 N38 C102 N23 89.3(5) 7_666 . . . ?
C79 N38 C102 C101 -159.1(3) 7_666 . . . ?
C79 N38 C94 O26 -18.4(6) 7_666 . . . ?
C79 N38 C94 N37 159.6(4) 7_666 . . . ?
C79 N30 C95 N31 85.0(5) . . . . ?
C79 N30 C95 C96 -163.3(4) . . . . ?
C79 N30 C80 N29 162.8(4) . . . . ?
C79 N30 C80 O30 -17.2(7) . . . . ?
C31 N3 C27 C28 -1.8(7) . . . . ?
C31 N3 C26 C23 -132.1(5) . . . . ?
C54 C50 C51 C52 0.3(8) . . . . ?
C51 C50 C54 C53 -1.6(8) . . . . ?
C99 N35 C91 N34 81.4(5) . . . . ?
C99 N35 C92 N36 -3.0(5) . . . . ?
C99 N35 C92 O27 176.2(4) . . . . ?
C99 N26 C84 O32 -174.7(4) . . . . ?
C99 N26 C84 N25 2.7(5) . . . . ?
C99 N26 C83 N27 -85.4(6) . . . . ?
C58 N10 C76 C75 -162.8(5) . . . . ?
C58 N10 C76 N18 85.2(7) . . . . ?
C58 N10 C57 O19 -19.0(9) . . . . ?
C58 N10 C57 N9 161.3(5) . . . . ?
C58 N11 C77 C78 161.7(5) . . . . ?
C58 N11 C77 N19 -86.2(7) . . . . ?
C53 N6 C52 C51 -0.8(8) . . . . ?
C28 C29 C30 C31 -3.2(7) . . . . ?
C28 C29 C32 C33 -24.3(7) . . . . ?
C28 C29 C32 C36 152.5(5) . . . . ?
C90 N33 C97 N28 113.4(4) . . . . ?
C90 N33 C97 C98 1.8(5) . . . . ?
C90 N33 C89 N32 -112.0(5) . . . . ?
C90 N34 C91 N35 113.9(5) . . . . ?
C90 N34 C98 N27 -112.1(4) . . . . ?
C90 N34 C98 C97 -0.9(5) . . . . ?
C72 N14 C70 O25 173.5(5) . . . . ?
C72 N14 C70 N13 -4.6(6) . . . . ?
C72 N14 C69 N15 78.6(7) . . . . ?
C82 N28 C81 N29 112.2(5) . . . . ?
C82 N28 C97 N33 -113.0(4) . . . . ?
C82 N28 C97 C98 -1.5(5) . . . . ?
C82 N27 C98 N34 115.2(4) . . . . ?
C82 N27 C98 C97 4.0(5) . . . . ?
C82 N27 C83 N26 -116.0(5) . . . . ?
C89 N32 C96 N29 87.9(5) . . . . ?
C89 N32 C96 C95 -160.5(4) . . . . ?
C89 N32 C88 O29 -19.0(7) . . . . ?
C89 N32 C88 N31 162.2(4) . . . . ?
C89 N33 C97 N28 -77.7(5) . . . . ?
C89 N33 C97 C98 170.6(4) . . . . ?
C89 N33 C90 O28 7.9(8) . . . . ?
C89 N33 C90 N34 -171.5(4) . . . . ?
C66 N17 C75 N9 -123.5(5) . . . . ?
C66 N17 C75 C76 -10.2(5) . . . . ?
C66 N17 C67 N16 128.5(5) . . . . ?
C98 N27 C82 N28 -5.1(6) . . . . ?
C98 N27 C82 O31 174.6(5) . . . . ?
C98 N27 C83 N26 83.3(6) . . . . ?
C98 N34 C91 N35 -83.8(6) . . . . ?
C98 N34 C90 N33 2.0(5) . . . . ?
C98 N34 C90 O28 -177.4(5) . . . . ?
C87 N31 C95 N30 -94.4(4) . . . . ?
C87 N31 C95 C96 154.2(3) . . . . ?
C87 N31 C88 O29 23.1(7) . . . . ?
C87 N31 C88 N32 -158.1(4) . . . . ?
C87 N23 C102 N38 -80.2(5) 7_666 . . . ?
C87 N23 C102 C101 167.5(3) 7_666 . . . ?
C87 N23 C86 N24 -170.9(4) 7_666 . . . ?
C87 N23 C86 O33 6.3(6) 7_666 . . . ?
C39 C38 C43 C42 0.7(7) . . . . ?
C61 N7 C55 O18 12.8(7) 5_656 . . . ?
C61 N7 C55 N8 -167.0(4) 5_656 . . . ?
C61 N7 C73 N15 -78.9(7) 5_656 . . . ?
C61 N7 C73 C74 169.5(4) 5_656 . . . ?
C11 C12 C13 N1 -0.5(7) . . . . ?
C11 C14 C18 C17 173.7(6) . . . . ?
C11 C14 C15 C16 -174.3(5) . . . . ?
C49 N5 C45 C46 -2.1(7) . . . . ?
C49 N5 C44 C41 81.9(5) . . . . ?
C33 C32 C36 C35 1.3(8) . . . . ?
C8 N1 C13 C12 173.2(4) . . . . ?
C8 N1 C9 C10 -173.3(5) . . . . ?
C8 C5 C6 C7 -177.9(4) . . . . ?
C8 C5 C4 C3 177.0(4) . . . . ?
C70 N14 C72 C71 3.2(6) . . . . ?
C70 N14 C72 N22 115.5(5) . . . 5_656 ?
C70 N14 C69 N15 -115.4(6) . . . . ?
C70 N13 C71 C72 -2.1(6) . . . . ?
C70 N13 C71 N21 -113.5(6) . . . 5_656 ?
C75 N9 C57 O19 177.2(5) . . . . ?
C75 N9 C57 N10 -3.1(6) . . . . ?
C75 N9 C56 N8 83.0(7) . . . . ?
C75 N17 C66 O23 -172.9(5) . . . . ?
C75 N17 C66 N18 8.3(6) . . . . ?
C75 N17 C67 N16 -80.0(7) . . . . ?
C75 C76 N18 C66 -3.7(5) . . . . ?
C75 C76 N18 C65 159.6(5) . . . . ?
C71 N13 C70 O25 -173.9(5) . . . . ?
C71 N13 C70 N14 4.1(6) . . . . ?
C73 N7 C55 O18 170.8(4) . . . . ?
C73 N7 C55 N8 -9.0(6) . . . . ?
C73 N15 C68 O24 172.7(5) . . . . ?
C73 N15 C68 N16 -8.5(6) . . . . ?
C73 N15 C69 N14 -87.9(7) . . . . ?
C48 C47 C50 C54 45.2(7) . . . . ?
C48 C47 C50 C51 -137.7(5) . . . . ?
C48 C47 C46 C45 1.3(7) . . . . ?
C67 N17 C66 O23 -17.8(8) . . . . ?
C67 N17 C66 N18 163.3(5) . . . . ?
C67 N17 C75 N9 82.3(6) . . . . ?
C67 N17 C75 C76 -164.3(5) . . . . ?
C67 N16 C68 O24 25.5(8) . . . . ?
C67 N16 C68 N15 -153.3(5) . . . . ?
C67 N16 C74 N8 -89.4(6) . . . . ?
C67 N16 C74 C73 159.0(5) . . . . ?
C68 N16 C67 N17 -120.7(6) . . . . ?
C68 N16 C74 N8 115.3(6) . . . . ?
C68 N16 C74 C73 3.6(6) . . . . ?
C68 N15 C73 N7 -100.0(6) . . . . ?
C68 N15 C73 C74 10.4(5) . . . . ?
C68 N15 C69 N14 99.7(6) . . . . ?
C42 C41 C44 N5 -105.6(5) . . . . ?
C42 C41 C40 C39 2.2(9) . . . . ?
C36 C32 C33 C34 -1.8(8) . . . . ?
C64 N20 C78 N12 113.7(6) . . . . ?
C64 N20 C78 C77 1.9(6) . . . . ?
C64 N20 C63 N21 -109.4(6) . . . . ?
C64 N19 C77 C78 -1.7(6) . . . . ?
C64 N19 C77 N11 -113.8(6) . . . . ?
C59 N12 C60 N13 110.5(6) . . . 5_656 ?
C59 N12 C78 N20 -115.0(6) . . . . ?
C59 N12 C78 C77 -3.1(6) . . . . ?
C59 N11 C77 C78 5.6(6) . . . . ?
C59 N11 C77 N19 117.8(6) . . . . ?
C80 N29 C81 N28 -112.5(5) . . . . ?
C80 N29 C96 N32 111.2(4) . . . . ?
C80 N29 C96 C95 -0.4(5) . . . . ?
C80 N30 C95 N31 -117.0(4) . . . . ?
C80 N30 C95 C96 -5.3(5) . . . . ?
C80 N30 C79 N38 126.9(4) . . . 7_666 ?
C74 N16 C67 N17 85.8(7) . . . . ?
C74 N16 C68 O24 -178.6(5) . . . . ?
C74 N16 C68 N15 2.7(6) . . . . ?
C74 N8 C55 O18 -177.6(4) . . . . ?
C74 N8 C55 N7 2.2(6) . . . . ?
C74 N8 C56 N9 -75.9(7) . . . . ?
C65 N19 C77 C78 -161.4(5) . . . . ?
C65 N19 C77 N11 86.5(6) . . . . ?
C44 N5 C45 C46 171.8(4) . . . . ?
C44 N5 C49 C48 -173.4(4) . . . . ?
C44 C41 C42 C43 176.2(5) . . . . ?
C44 C41 C40 C39 -175.4(5) . . . . ?
C60 N13 C70 O25 0.6(8) 5_656 . . . ?
C60 N13 C70 N14 178.7(5) 5_656 . . . ?
C60 N13 C71 C72 -176.5(5) 5_656 . . . ?
C60 N13 C71 N21 72.1(7) 5_656 . . 5_656 ?
C60 N12 C59 O20 -12.4(9) . . . . ?
C60 N12 C59 N11 167.5(5) . . . . ?
C60 N12 C78 N20 84.1(7) . . . . ?
C60 N12 C78 C77 -164.0(5) . . . . ?
C57 N10 C76 C75 -10.3(6) . . . . ?
C57 N10 C76 N18 -122.2(6) . . . . ?
C57 N10 C58 N11 130.9(6) . . . . ?
C57 N9 C75 N17 109.6(6) . . . . ?
C57 N9 C75 C76 -3.3(6) . . . . ?
C57 N9 C56 N8 -115.6(6) . . . . ?
C18 C14 C11 C12 -19.3(7) . . . . ?
C18 C14 C11 C10 164.0(6) . . . . ?
C18 C14 C15 C16 2.4(8) . . . . ?
C69 N15 C73 N7 86.7(7) . . . . ?
C69 N15 C73 C74 -162.8(5) . . . . ?
C69 N15 C68 O24 -13.9(8) . . . . ?
C69 N15 C68 N16 164.8(5) . . . . ?
C69 N14 C72 C71 170.5(5) . . . . ?
C69 N14 C72 N22 -77.3(7) . . . 5_656 ?
C69 N14 C70 O25 6.0(9) . . . . ?
C69 N14 C70 N13 -172.1(5) . . . . ?
C83 N26 C84 O32 -13.4(7) . . . . ?
C83 N26 C84 N25 164.1(4) . . . . ?
C83 N26 C99 N35 83.5(5) . . . . ?
C83 N26 C99 C100 -164.6(4) . . . . ?
C83 N27 C82 N28 -167.5(4) . . . . ?
C83 N27 C82 O31 12.2(8) . . . . ?
C83 N27 C98 N34 -82.6(5) . . . . ?
C83 N27 C98 C97 166.2(4) . . . . ?
C34 N4 C35 C36 -0.4(10) . . . . ?
C15 C14 C11 C12 157.3(5) . . . . ?
C15 C14 C11 C10 -19.4(8) . . . . ?
C15 C14 C18 C17 -3.0(9) . . . . ?
C78 N12 C59 O20 -173.2(6) . . . . ?
C78 N12 C59 N11 6.7(6) . . . . ?
C78 N12 C60 N13 -90.4(6) . . . 5_656 ?
C78 N20 C64 O22 174.7(5) . . . . ?
C78 N20 C64 N19 -3.0(6) . . . . ?
C78 N20 C63 N21 78.8(6) . . . . ?
C35 N4 C34 C33 -0.1(10) . . . . ?
C56 N9 C75 N17 -87.0(6) . . . . ?
C56 N9 C75 C76 160.1(5) . . . . ?
C56 N9 C57 O19 13.7(9) . . . . ?
C56 N9 C57 N10 -166.6(5) . . . . ?
C56 N8 C55 O18 -4.4(8) . . . . ?
C56 N8 C55 N7 175.4(5) . . . . ?
C56 N8 C74 N16 80.5(7) . . . . ?
C56 N8 C74 C73 -168.3(5) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C40 C41 C44 N5 72.0(6) . . . . ?
C17 N2 C16 C15 -2.1(11) . . . . ?
C63 N20 C64 O22 2.0(8) . . . . ?
C63 N20 C64 N19 -175.8(4) . . . . ?
C63 N20 C78 N12 -73.7(7) . . . . ?
C63 N20 C78 C77 174.4(5) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
C85 N24 C101 N37 81.5(5) . . . . ?
C85 N24 C101 C102 -167.1(4) . . . . ?
C85 N24 C86 O33 -9.5(7) . . . . ?
C85 N24 C86 N23 167.7(4) . . . . ?
C85 N25 C100 N36 -81.1(5) . . . . ?
C85 N25 C100 C99 166.9(4) . . . . ?
C85 N25 C84 O32 8.3(7) . . . . ?
C85 N25 C84 N26 -169.1(4) . . . . ?
N19 C65 N18 C76 83.1(7) . . . . ?
N19 C65 N18 C66 -115.5(6) . . . . ?
N21 C62 N22 C72 -5.4(6) . . . 5_656 ?
N21 C62 N22 C61 -165.6(5) . . . . ?
N22 C72 C71 N13 -120.5(4) 5_656 . . . ?
N22 C72 C71 N21 0.3(5) 5_656 . . 5_656 ?
N22 C62 N21 C71 5.2(6) . . . 5_656 ?
N22 C62 N21 C63 167.6(4) . . . . ?
N18 C76 C75 N9 126.9(4) . . . . ?
N18 C76 C75 N17 8.1(5) . . . . ?
N18 C65 N19 C64 121.2(6) . . . . ?
N18 C65 N19 C77 -80.9(7) . . . . ?
C16 N2 C17 C18 1.4(11) . . . . ?
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 -0.271 0.250 1024.4 294.0 ?
2 0.000 -0.871 0.750 1024.4 293.9 ?
3 0.189 0.337 0.686 54.6 13.5 ?
4 0.189 0.663 0.186 54.6 16.9 ?
5 0.183 0.137 0.415 9.3 0.0 ?
6 0.183 0.863 0.915 9.3 0.0 ?
7 0.311 0.163 0.314 54.6 15.4 ?
8 0.500 -0.615 0.250 1024.4 294.0 ?
9 0.500 0.781 0.750 1024.4 293.9 ?
10 0.311 0.837 0.814 54.6 12.0 ?
11 0.317 0.363 0.585 9.3 0.0 ?
12 0.317 0.637 0.085 9.3 0.0 ?
13 0.689 0.163 0.186 54.6 16.9 ?
14 0.689 0.837 0.686 54.6 13.5 ?
15 0.683 0.363 0.915 9.3 0.0 ?
16 0.683 0.637 0.415 9.3 0.0 ?
17 0.811 0.337 0.814 54.6 12.0 ?
18 0.811 0.663 0.314 54.6 15.4 ?
19 0.817 0.137 0.085 9.3 0.0 ?
20 0.817 0.863 0.585 9.3 0.0 ?
