#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569154.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_1569154
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-09-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.913(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.227(3)
_cell_length_b                   17.1700(12)
_cell_length_c                   36.146(2)
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.58
_cell_volume                     24924(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128501
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.352
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.600
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28252
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0778P)²+499.0006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18853
_reflns_number_total             28252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_290K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        24923(3)
_cod_database_code               1569154
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C98(H98), C96(H96), C100(H100), C99(H99), C101(H101),
 C102(H102), C77(H77), C78(H78), C73(H73), C71(H71), C74(H74), C76(H76),
 C75(H75), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C89(H89A,H89B), C80(H80A,H80B), C93(H93A,H93B), C8(H8A,H8B),
 C44(H44A,H44B), C84(H84A,H84B), C26(H26A,H26B), C82(H82A,H82B), C56(H56A,H56B),
  C88(H88A,H88B), C91(H91A,H91B), C70(H70A,H70B), C62(H62A,H62B), C60(H60A,
 H60B), C66(H66A,H66B), C64(H64A,H64B), C58(H58A,H58B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C21(H21), C49(H49), C6(H6), C3(H3), C45(H45), C24(H24),
 C46(H46), C12(H12), C4(H4), C43(H43), C28(H28), C7(H7), C31(H31), C51(H51),
 C27(H27), C13(H13), C42(H42), C52(H52), C54(H54), C30(H30), C53(H53), C9(H9),
 C10(H10), C48(H48), C33(H33), C17(H17), C40(H40), C39(H39), C34(H34), C15(H15),
  C36(H36), C18(H18), C35(H35), C16(H16)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.16980(2) 1.13865(2) 1.65682(2) 0.02688(9) Uani 1 1 d . . . . .
U2 U 0.15678(2) 0.93352(2) 1.70843(2) 0.02781(9) Uani 1 1 d . . . . .
U3 U 0.09124(2) 1.08169(2) 1.63870(2) 0.04212(11) Uani 1 1 d . . . . .
O7 O 0.14378(15) 1.0435(4) 1.6674(2) 0.0366(16) Uani 1 1 d . . . . .
O14 O 0.18743(17) 0.8160(4) 1.7588(3) 0.0394(16) Uani 1 1 d . . . . .
O10 O 0.15871(17) 1.2537(4) 1.6117(2) 0.0380(16) Uani 1 1 d . . . . .
O12 O 0.21795(16) 1.0618(4) 1.7170(2) 0.0374(15) Uani 1 1 d . . . . .
O13 O 0.20647(17) 0.9375(4) 1.7162(3) 0.0416(16) Uani 1 1 d . . . . .
O8 O 0.11266(16) 1.1657(4) 1.6131(2) 0.0396(16) Uani 1 1 d . . . . .
O3 O 0.13920(17) 0.8709(4) 1.6598(2) 0.0439(17) Uani 1 1 d . . . . .
O2 O 0.17461(18) 1.1953(4) 1.7016(2) 0.0371(15) Uani 1 1 d . . . . .
O1 O 0.16740(18) 1.0846(4) 1.6130(2) 0.0402(16) Uani 1 1 d . . . . .
O6 O 0.10613(18) 1.1395(5) 1.6887(3) 0.0497(19) Uani 1 1 d . . . . .
O4 O 0.17676(19) 0.9899(4) 1.7590(2) 0.0437(17) Uani 1 1 d . . . . .
O18 O 0.04884(18) 1.1860(4) 1.5960(3) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.10361(18) 0.9682(4) 1.6823(3) 0.057(2) Uani 1 1 d . . . . .
O16 O 0.22322(17) 1.1962(5) 1.6812(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 0.229919 1.174735 1.666378 0.082 Uiso 1 1 d R U . . .
H16B H 0.238769 1.184475 1.709898 0.082 Uiso 1 1 d R U . . .
O15 O 0.14070(17) 0.8497(4) 1.7479(3) 0.0436(17) Uani 1 1 d . . . . .
O29 O 0.30051(18) 1.8495(4) 1.3961(3) 0.0449(18) Uani 1 1 d . . . . .
O26 O 0.2757(2) 1.4546(4) 1.4385(3) 0.0492(19) Uani 1 1 d . . . . .
C19 C 0.22842(19) 0.9927(4) 1.7281(3) 0.0183(15) Uani 1 1 d . U . . .
N26 N 0.2062(2) 1.8801(5) 1.3262(3) 0.0356(18) Uani 1 1 d . . . . .
N35 N 0.1156(2) 1.8965(5) 1.3496(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.1826(3) 0.5629(5) 1.9119(3) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.0722(2) 1.0265(4) 1.5870(3) 0.063(2) Uani 1 1 d . . . . .
O19 O 0.0812(2) 1.3507(5) 1.6871(3) 0.057(2) Uani 1 1 d . . . . .
O30 O 0.3673(2) 1.7343(4) 1.4998(3) 0.055(2) Uani 1 1 d . . . . .
N33 N 0.1677(2) 1.7723(4) 1.2998(3) 0.0351(18) Uani 1 1 d . . . . .
N3 N 0.38671(19) 0.9089(5) 1.8668(3) 0.0361(18) Uani 1 1 d . . . . .
O23 O -0.0600(2) 1.4538(6) 1.6129(3) 0.069(3) Uani 1 1 d . . . . .
N28 N 0.29280(19) 1.7202(4) 1.3739(3) 0.0342(18) Uani 1 1 d . . . . .
C22 C 0.3068(2) 0.8801(5) 1.8005(3) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.314967 0.835044 1.818306 0.043 Uiso 1 1 calc R U . . .
O17 O 0.0388(3) 1.0442(7) 1.6344(5) 0.116(5) Uani 1 1 d . . . . .
H17A H 0.026811 1.084484 1.627238 0.174 Uiso 1 1 d R U . . .
H17B H 0.045161 1.032394 1.661398 0.174 Uiso 1 1 d R U . . .
O11 O 0.1146(2) 1.2204(5) 1.5418(3) 0.066(3) Uani 1 1 d . . . . .
N32 N 0.2123(2) 1.6900(4) 1.3150(3) 0.0341(18) Uani 1 1 d . . . . .
N14 N -0.0730(2) 1.2250(6) 1.4334(4) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.1622(2) 1.5894(4) 1.4933(3) 0.0368(19) Uani 1 1 d . . . . .
N24 N 0.1531(2) 2.0074(5) 1.3757(3) 0.041(2) Uani 1 1 d . . . . .
N38 N 0.2999(2) 1.5363(5) 1.4157(3) 0.0362(18) Uani 1 1 d . . . . .
N25 N 0.1745(2) 1.9486(5) 1.3375(3) 0.040(2) Uani 1 1 d . . . . .
N34 N 0.1344(2) 1.8431(5) 1.3075(3) 0.043(2) Uani 1 1 d . . . . .
O32 O 0.1336(2) 1.7072(4) 1.3121(3) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.3275(2) 0.9252(5) 1.7954(3) 0.031(2) Uani 1 1 d . . . . .
O31 O 0.2090(2) 1.5724(4) 1.3420(3) 0.053(2) Uani 1 1 d . . . . .
O28 O 0.23006(19) 1.9794(4) 1.3798(3) 0.0511(19) Uani 1 1 d . . . . .
N37 N 0.3315(2) 1.4892(5) 1.4867(3) 0.0401(19) Uani 1 1 d . . . . .
O33 O 0.1045(2) 1.7905(5) 1.3780(3) 0.059(2) Uani 1 1 d . . . . .
N23 N 0.1516(2) 2.0245(5) 1.4356(3) 0.043(2) Uani 1 1 d . . . . .
N29 N 0.3377(2) 1.6464(5) 1.4397(3) 0.0363(18) Uani 1 1 d . . . . .
O27 O 0.1978(2) 2.0651(5) 1.4416(3) 0.061(2) Uani 1 1 d . . . . .
N27 N 0.2500(2) 1.8006(5) 1.3358(3) 0.0365(18) Uani 1 1 d . . . . .
O21 O -0.1094(2) 1.3238(5) 1.3883(4) 0.079(3) Uani 1 1 d . . . . .
O20 O 0.1104(2) 1.5521(5) 1.7001(3) 0.064(2) Uani 1 1 d . . . . .
N31 N 0.2558(2) 1.6092(4) 1.3495(3) 0.0356(18) Uani 1 1 d . . . . .
N30 N 0.3670(2) 1.6021(5) 1.5115(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.1389(3) 1.4948(5) 1.5217(3) 0.034(2) Uani 1 1 d . . . . .
O24 O -0.0337(2) 1.6480(6) 1.6086(3) 0.072(3) Uani 1 1 d . . . . .
C95 C 0.2665(2) 1.6738(5) 1.3360(3) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.272249 1.656747 1.315776 0.040 Uiso 1 1 calc R U . . .
C97 C 0.1728(2) 1.8514(5) 1.2914(3) 0.0289(19) Uani 1 1 d . . . . .
H97 H 0.166704 1.857244 1.260213 0.035 Uiso 1 1 calc R U . . .
O25 O 0.0303(2) 1.2012(6) 1.4781(4) 0.084(3) Uani 1 1 d . . . . .
C25 C 0.2834(2) 1.0167(6) 1.7500(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.275728 1.063992 1.734377 0.043 Uiso 1 1 calc R U . . .
N36 N 0.1149(2) 1.9134(6) 1.4104(3) 0.048(2) Uani 1 1 d . . . . .
N9 N 0.0316(2) 1.3082(6) 1.6699(4) 0.058(3) Uani 1 1 d . . . . .
N15 N -0.0188(3) 1.1684(6) 1.4669(4) 0.066(3) Uani 1 1 d . . . . .
O22 O -0.0810(2) 1.3385(5) 1.5175(4) 0.071(3) Uani 1 1 d . . . . .
C21 C 0.2741(2) 0.9024(5) 1.7790(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.260109 0.871647 1.781588 0.039 Uiso 1 1 calc R U . . .
C86 C 0.3280(2) 1.6993(6) 1.4023(4) 0.040(2) Uani 1 1 d . . . . .
H86A H 0.332886 1.675269 1.382703 0.049 Uiso 1 1 calc R U . . .
H86B H 0.341213 1.746359 1.415198 0.049 Uiso 1 1 calc R U . . .
N6 N 0.2283(3) 0.7434(6) 2.1162(4) 0.058(3) Uani 1 1 d . . . . .
C37 C 0.1653(2) 0.8043(6) 1.7650(3) 0.034(2) Uani 1 1 d . . . . .
N18 N 0.0120(3) 1.5942(7) 1.6750(4) 0.061(3) Uani 1 1 d . . . . .
C20 C 0.2624(2) 0.9709(5) 1.7535(3) 0.0284(19) Uani 1 1 d . . . . .
C81 C 0.1706(3) 2.0346(6) 1.4200(4) 0.042(2) Uani 1 1 d . . . . .
N19 N -0.0046(3) 1.4617(7) 1.6764(4) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.1366(3) 1.2675(6) 1.5687(4) 0.044(2) Uani 1 1 d . . . . .
C89 C 0.2729(3) 1.5356(6) 1.3664(3) 0.040(2) Uani 1 1 d . . . . .
H89A H 0.281834 1.522266 1.349709 0.048 Uiso 1 1 calc R U . . .
H89B H 0.257034 1.495597 1.359999 0.048 Uiso 1 1 calc R U . . .
N7 N -0.0064(2) 1.1593(6) 1.5430(4) 0.055(3) Uani 1 1 d . . . . .
N17 N 0.0199(3) 1.6951(7) 1.6443(4) 0.067(3) Uani 1 1 d . . . . .
C49 C 0.2148(3) 0.5757(7) 1.9451(5) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.230311 0.561619 1.940066 0.064 Uiso 1 1 calc R U . . .
N10 N 0.0517(2) 1.4228(6) 1.7057(4) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.1633(3) 1.4726(6) 1.5673(4) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.180042 1.507295 1.587935 0.048 Uiso 1 1 calc R U . . .
N11 N 0.0705(2) 1.5540(7) 1.7126(4) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.1132(3) 1.3703(6) 1.5068(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.096302 1.335595 1.486543 0.051 Uiso 1 1 calc R U . . .
N16 N -0.0216(3) 1.2195(6) 1.4090(4) 0.058(3) Uani 1 1 d . . . . .
N13 N -0.0788(2) 1.2594(6) 1.3696(4) 0.067(3) Uani 1 1 d . . . . .
C38 C 0.1668(3) 0.7326(6) 1.7908(3) 0.037(2) Uani 1 1 d . . . . .
C80 C 0.1597(3) 2.0622(6) 1.4757(4) 0.044(3) Uani 1 1 d . . . . .
H80A H 0.140848 2.093719 1.467504 0.053 Uiso 1 1 calc R U . . .
H80B H 0.178236 2.097120 1.486630 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1378(2) 1.3469(6) 1.5528(3) 0.037(2) Uani 1 1 d . . . . .
C93 C 0.1066(3) 1.8610(7) 1.3078(4) 0.045(3) Uani 1 1 d . . . . .
H93A H 0.091704 1.895728 1.282183 0.055 Uiso 1 1 calc R U . . .
H93B H 0.094528 1.813352 1.302851 0.055 Uiso 1 1 calc R U . . .
N8 N 0.0110(2) 1.2111(6) 1.6097(4) 0.057(3) Uani 1 1 d . . . . .
C32 C 0.4664(2) 0.9533(6) 2.0075(3) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.4373(2) 0.9372(6) 1.9584(3) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.1594(3) 0.5839(7) 1.9176(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.136999 0.574360 1.894351 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3159(2) 0.9929(7) 1.7698(4) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.329498 1.022310 1.765721 0.051 Uiso 1 1 calc R U . . .
C79 C 0.2996(2) 1.4902(6) 1.4462(3) 0.037(2) Uani 1 1 d . . . . .
C98 C 0.1504(2) 1.8990(6) 1.2974(3) 0.037(2) Uani 1 1 d . . . . .
H98 H 0.134378 1.929906 1.269837 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1381(3) 1.5769(5) 1.5050(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.115658 1.588001 1.477766 0.049 Uiso 1 1 calc R U . . .
H8B H 0.143266 1.613716 1.528870 0.049 Uiso 1 1 calc R U . . .
C90 C 0.2240(3) 1.6189(5) 1.3362(3) 0.036(2) Uani 1 1 d . . . . .
C83 C 0.2056(3) 1.9409(5) 1.3505(3) 0.039(2) Uani 1 1 d . . . . .
C50 C 0.2125(3) 0.6731(6) 2.0358(4) 0.044(2) Uani 1 1 d . . . . .
C46 C 0.1693(3) 0.6196(7) 1.9580(4) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.153252 0.634989 1.961658 0.060 Uiso 1 1 calc R U . . .
C96 C 0.2361(2) 1.7285(6) 1.3102(3) 0.035(2) Uani 1 1 d . . . . .
H96 H 0.227089 1.734815 1.277643 0.043 Uiso 1 1 calc R U . . .
C94 C 0.1108(3) 1.8582(7) 1.3791(4) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.2287(3) 1.6537(7) 1.4632(4) 0.051(3) Uani 1 1 d . . . . .
C100 C 0.1196(3) 1.9912(6) 1.4002(4) 0.040(2) Uani 1 1 d . . . . .
H100 H 0.101366 2.025790 1.392407 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2157(3) 1.5900(7) 1.5126(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.238134 1.577382 1.533678 0.055 Uiso 1 1 calc R U . . .
N22 N -0.0592(2) 1.2258(6) 1.5094(4) 0.061(3) Uani 1 1 d . . . . .
C4 C 0.1133(3) 1.4425(6) 1.4913(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.096661 1.456911 1.460909 0.052 Uiso 1 1 calc R U . . .
C99 C 0.1204(3) 1.9791(6) 1.3582(4) 0.042(2) Uani 1 1 d . . . . .
H99 H 0.102895 2.008965 1.331172 0.051 Uiso 1 1 calc R U . . .
C43 C 0.1915(3) 0.6781(6) 1.8066(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.207459 0.684835 1.801634 0.056 Uiso 1 1 calc R U . . .
N4 N 0.5239(3) 0.9896(8) 2.0958(4) 0.069(3) Uani 1 1 d . . . . .
C65 C -0.0045(3) 1.6458(8) 1.6394(5) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.4321(3) 0.8626(6) 1.9402(4) 0.050(3) Uani 1 1 d . . . . .
H28 H 0.445499 0.821429 1.958946 0.060 Uiso 1 1 calc R U . . .
N21 N -0.0449(3) 1.2581(7) 1.5795(5) 0.072(3) Uani 1 1 d . . . . .
C11 C 0.2046(3) 1.6266(6) 1.4717(4) 0.047(3) Uani 1 1 d . . . . .
C101 C 0.3330(3) 1.5636(6) 1.4337(4) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.340298 1.542841 1.415838 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1625(2) 1.3982(5) 1.5818(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.179218 1.383183 1.612070 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3905(3) 0.9807(6) 1.8843(4) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.376449 1.020837 1.865155 0.058 Uiso 1 1 calc R U . . .
N12 N 0.0779(2) 1.6575(6) 1.6826(4) 0.063(3) Uani 1 1 d . . . . .
C41 C 0.1685(3) 0.6022(6) 1.8371(4) 0.046(3) Uani 1 1 d . . . . .
C44 C 0.1707(3) 0.5336(6) 1.8650(4) 0.051(3) Uani 1 1 d . . . . .
H44A H 0.148961 0.509441 1.849549 0.061 Uiso 1 1 calc R U . . .
H44B H 0.186047 0.495123 1.868201 0.061 Uiso 1 1 calc R U . . .
C51 C 0.1949(3) 0.7386(6) 2.0348(4) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.176819 0.759170 2.006860 0.062 Uiso 1 1 calc R U . . .
C84 C 0.2323(2) 1.8739(5) 1.3198(4) 0.038(2) Uani 1 1 d . . . . .
H84A H 0.222257 1.880062 1.287200 0.046 Uiso 1 1 calc R U . . .
H84B H 0.248039 1.916090 1.336393 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3628(2) 0.8967(7) 1.8160(4) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.361901 0.841589 1.809411 0.055 Uiso 1 1 calc R U . . .
H26B H 0.370825 0.923867 1.800952 0.055 Uiso 1 1 calc R U . . .
C57 C 0.0576(3) 1.3612(7) 1.6873(4) 0.051(3) Uani 1 1 d . . . . .
C27 C 0.4067(3) 0.8504(6) 1.8936(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.403651 0.801132 1.880843 0.055 Uiso 1 1 calc R U . . .
C85 C 0.2826(2) 1.7943(5) 1.3716(3) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.1937(3) 1.5718(6) 1.5226(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.201430 1.547074 1.550271 0.055 Uiso 1 1 calc R U . . .
N20 N -0.0244(2) 1.3481(7) 1.6415(4) 0.060(3) Uani 1 1 d . . . . .
C47 C 0.2024(3) 0.6331(6) 1.9932(4) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.1923(3) 0.6133(6) 1.8299(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.209105 0.576657 1.840814 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3571(3) 1.6695(6) 1.4846(4) 0.043(3) Uani 1 1 d . . . . .
C82 C 0.1638(3) 2.0195(6) 1.3468(4) 0.046(3) Uani 1 1 d . . . . .
H82A H 0.181977 2.056570 1.361880 0.055 Uiso 1 1 calc R U . . .
H82B H 0.145517 2.042031 1.317671 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0342(3) 1.2301(7) 1.6589(5) 0.058(3) Uani 1 1 d . . . . .
H56A H 0.030438 1.194715 1.676197 0.069 Uiso 1 1 calc R U . . .
H56B H 0.056753 1.221616 1.668857 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2050(3) 0.7701(7) 2.0754(5) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.194184 0.815226 2.074096 0.067 Uiso 1 1 calc R U . . .
C88 C 0.3946(3) 1.6034(8) 1.5600(4) 0.050(3) Uani 1 1 d . . . . .
H88A H 0.411049 1.565459 1.565761 0.060 Uiso 1 1 calc R U . . .
H88B H 0.405000 1.654388 1.567782 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2386(3) 0.6453(7) 2.0794(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.251104 0.602751 2.081911 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4151(3) 0.9946(6) 1.9300(4) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.416876 1.043734 1.942202 0.055 Uiso 1 1 calc R U . . .
C53 C 0.2459(3) 0.6807(8) 2.1183(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.263308 0.661432 2.147124 0.070 Uiso 1 1 calc R U . . .
C55 C 0.0203(3) 1.1857(6) 1.5834(4) 0.051(3) Uani 1 1 d . . . . .
C61 C -0.0896(3) 1.2742(7) 1.3963(5) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.1499(3) 1.6206(8) 1.4522(5) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.127161 1.629229 1.431051 0.073 Uiso 1 1 calc R U . . .
C102 C 0.3544(3) 1.5312(6) 1.4837(4) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.372486 1.497972 1.489829 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1710(3) 1.6403(8) 1.4409(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.162314 1.662902 1.412354 0.079 Uiso 1 1 calc R U . . .
C59 C 0.0877(3) 1.5833(7) 1.6987(4) 0.055(3) Uani 1 1 d . . . . .
C92 C 0.1440(3) 1.7678(6) 1.3070(4) 0.044(2) Uani 1 1 d . . . . .
C77 C -0.0552(3) 1.1958(7) 1.3885(5) 0.066(4) Uani 1 1 d . . . . .
H77 H -0.062418 1.154471 1.365563 0.080 Uiso 1 1 calc R U . . .
N2 N 0.2756(4) 1.7122(9) 1.4521(6) 0.086(4) Uani 1 1 d . . . . .
C69 C -0.0631(3) 1.2806(8) 1.5335(5) 0.062(4) Uani 1 1 d . . . . .
C91 C 0.1767(2) 1.7063(6) 1.2848(4) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.169834 1.716063 1.253731 0.048 Uiso 1 1 calc R U . . .
H91B H 0.164838 1.660682 1.283578 0.048 Uiso 1 1 calc R U . . .
C78 C -0.0535(3) 1.1674(7) 1.4294(5) 0.061(4) Uani 1 1 d . . . . .
H78 H -0.062956 1.114969 1.424060 0.074 Uiso 1 1 calc R U . . .
C63 C -0.0001(3) 1.1957(7) 1.4528(5) 0.060(3) Uani 1 1 d . . . . .
C48 C 0.2257(3) 0.6088(7) 1.9859(4) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.248349 0.615407 2.009017 0.058 Uiso 1 1 calc R U . . .
C73 C 0.0097(3) 1.3307(8) 1.6812(5) 0.061(4) Uani 1 1 d . . . . .
H73 H 0.010174 1.292325 1.701642 0.073 Uiso 1 1 calc R U . . .
C67 C -0.0326(3) 1.4237(9) 1.6406(4) 0.058(3) Uani 1 1 d . . . . .
C71 C -0.0365(3) 1.1647(7) 1.5409(5) 0.061(4) Uani 1 1 d . . . . .
H71 H -0.047788 1.114252 1.533566 0.073 Uiso 1 1 calc R U . . .
C74 C 0.0231(3) 1.4094(8) 1.7054(5) 0.058(3) Uani 1 1 d . . . . .
H74 H 0.029512 1.407656 1.736936 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4952(3) 0.9081(7) 2.0286(4) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.495943 0.865772 2.013227 0.062 Uiso 1 1 calc R U . . .
C70 C -0.0844(3) 1.2139(9) 1.4603(6) 0.081(5) Uani 1 1 d . . . . .
H70A H -0.092938 1.161346 1.455354 0.098 Uiso 1 1 calc R U . . .
H70B H -0.102666 1.249499 1.449543 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2835(5) 1.6558(11) 1.4818(8) 0.103(7) Uani 1 1 d . . . . .
H17 H 0.305049 1.636009 1.499664 0.124 Uiso 1 1 calc R U . . .
C62 C -0.0045(3) 1.1234(7) 1.5085(6) 0.074(4) Uani 1 1 d . . . . .
H62A H 0.018769 1.113763 1.522099 0.089 Uiso 1 1 calc R U . . .
H62B H -0.015627 1.073370 1.500142 0.089 Uiso 1 1 calc R U . . .
C60 C -0.0966(3) 1.2865(9) 1.3233(6) 0.081(5) Uani 1 1 d . . . . .
H60A H -0.117232 1.310299 1.314124 0.097 Uiso 1 1 calc R U . . .
H60B H -0.102166 1.242440 1.303001 0.097 Uiso 1 1 calc R U . . .
C40 C 0.1444(3) 0.6573(8) 1.8208(5) 0.065(4) Uani 1 1 d . . . . .
H40 H 0.128334 0.650696 1.825508 0.078 Uiso 1 1 calc R U . . .
C76 C 0.0523(3) 1.6827(8) 1.6881(5) 0.066(4) Uani 1 1 d . . . . .
H76 H 0.059605 1.728577 1.708175 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1429(3) 0.7223(7) 1.7976(4) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.126023 0.758677 1.786618 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5227(3) 0.9273(9) 2.0730(5) 0.072(4) Uani 1 1 d . . . . .
H34 H 0.541272 0.894962 2.087508 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2198(4) 1.7112(9) 1.4305(5) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.198403 1.731975 1.411975 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4669(3) 1.0159(9) 2.0306(4) 0.067(4) Uani 1 1 d . . . . .
H36 H 0.448268 1.047580 2.017878 0.080 Uiso 1 1 calc R U . . .
C75 C 0.0474(3) 1.6116(8) 1.7096(4) 0.057(3) Uani 1 1 d . . . . .
H75 H 0.052819 1.623392 1.740005 0.068 Uiso 1 1 calc R U . . .
C72 C -0.0237(3) 1.1924(8) 1.5883(6) 0.067(4) Uani 1 1 d . . . . .
H72 H -0.025548 1.151475 1.605549 0.080 Uiso 1 1 calc R U . . .
C66 C -0.0049(4) 1.5447(9) 1.6864(5) 0.071(4) Uani 1 1 d . . . . .
H66A H -0.027811 1.561875 1.669297 0.085 Uiso 1 1 calc R U . . .
H66B H 0.005363 1.550391 1.719068 0.085 Uiso 1 1 calc R U . . .
C64 C 0.0089(4) 1.7698(9) 1.6188(6) 0.085(5) Uani 1 1 d . . . . .
H64A H 0.016760 1.812394 1.640651 0.102 Uiso 1 1 calc R U . . .
H64B H -0.015228 1.771559 1.598367 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2598(4) 1.6247(8) 1.4872(6) 0.073(4) Uani 1 1 d . . . . .
H18 H 0.265865 1.583658 1.507595 0.088 Uiso 1 1 calc R U . . .
C35 C 0.4965(4) 1.0310(9) 2.0745(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.496829 1.074636 2.090014 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2447(5) 1.7362(8) 1.4271(5) 0.074(5) Uani 1 1 d . . . . .
H16 H 0.238717 1.773622 1.404759 0.089 Uiso 1 1 calc R U . . .
C58 C 0.0767(3) 1.4787(9) 1.7340(4) 0.070(4) Uani 1 1 d . . . . .
H58A H 0.097808 1.459281 1.742211 0.083 Uiso 1 1 calc R U . . .
H58B H 0.078904 1.484730 1.762344 0.083 Uiso 1 1 calc R U . . .
C68 C -0.0477(4) 1.2915(9) 1.6125(6) 0.080(5) Uani 1 1 d . . . . .
H68A H -0.069720 1.314577 1.596141 0.095 Uiso 1 1 calc R U . . .
H68B H -0.046474 1.250017 1.631667 0.095 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 35.06(15) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 79.8(2) . . ?
O7 U1 O8 70.1(2) . . ?
O7 U1 O16 147.3(2) . . ?
O10 U1 U3 107.89(16) . . ?
O10 U1 O12 138.4(2) . . ?
O10 U1 O16 70.9(2) . . ?
O12 U1 U3 113.03(16) . . ?
O12 U1 O16 67.5(2) . . ?
O8 U1 U3 36.37(16) . . ?
O8 U1 O10 71.9(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 142.0(3) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O10 91.0(3) . . ?
O2 U1 O12 87.9(3) . . ?
O2 U1 O8 87.0(3) . . ?
O2 U1 O1 176.3(3) . . ?
O2 U1 O16 86.1(3) . . ?
O1 U1 U3 102.1(2) . . ?
O1 U1 O7 92.1(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O12 90.7(3) . . ?
O1 U1 O8 95.9(3) . . ?
O1 U1 O16 90.3(3) . . ?
O16 U1 U3 167.6(2) . . ?
O7 U2 U3 35.31(15) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O13 85.4(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 C37 169.1(2) . . ?
O14 U2 U3 161.29(15) . . ?
O14 U2 C37 26.3(2) . . ?
O13 U2 U3 120.65(18) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.2(3) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.6(3) . . ?
O3 U2 O14 87.5(3) . . ?
O3 U2 O13 89.8(3) . . ?
O3 U2 O9 89.2(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 C37 90.6(3) . . ?
O4 U2 U3 92.8(2) . . ?
O4 U2 O7 88.9(3) . . ?
O4 U2 O14 88.3(3) . . ?
O4 U2 O13 87.6(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O9 94.7(3) . . ?
O4 U2 O15 84.3(3) . . ?
O4 U2 C37 86.4(3) . . ?
O9 U2 U3 37.62(18) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O13 158.2(3) . . ?
O9 U2 O15 71.9(2) . . ?
O9 U2 C37 97.6(3) . . ?
O15 U2 U3 109.10(16) . . ?
O15 U2 O14 52.4(2) . . ?
O15 U2 C37 26.1(2) . . ?
C37 U2 U3 135.11(18) . . ?
U2 U3 U1 69.231(10) . . ?
O7 U3 U1 34.85(15) . . ?
O7 U3 U2 34.69(16) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O18 144.8(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O17 143.5(2) . . ?
O8 U3 U1 37.19(15) . . ?
O8 U3 U2 105.39(15) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O9 142.4(2) . . ?
O8 U3 O17 145.6(2) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.9(2) . . ?
O6 U3 O7 91.9(3) . . ?
O6 U3 O8 92.6(3) . . ?
O6 U3 O18 84.8(3) . . ?
O6 U3 O9 90.1(3) . . ?
O6 U3 O17 89.6(4) . . ?
O18 U3 U1 110.03(17) . . ?
O18 U3 U2 176.7(2) . . ?
O18 U3 O17 71.6(3) . . ?
O9 U3 U1 105.97(16) . . ?
O9 U3 U2 37.06(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 71.8(3) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.7(2) . . ?
O5 U3 O7 94.1(3) . . ?
O5 U3 O8 89.9(3) . . ?
O5 U3 O6 174.0(4) . . ?
O5 U3 O18 90.7(3) . . ?
O5 U3 O9 91.2(4) . . ?
O5 U3 O17 85.3(5) . . ?
O17 U3 U1 174.5(3) . . ?
O17 U3 U2 108.80(19) . . ?
U1 O7 U3 110.1(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.0(2) . . ?
C37 O14 U2 92.0(5) . . ?
C1 O10 U1 131.0(6) . . ?
C19 O12 U1 142.1(6) . . ?
C19 O13 U2 133.1(5) . . ?
U3 O8 U1 106.4(2) . . ?
C55 O18 U3 127.5(7) . . ?
U2 O9 U3 105.3(3) . . ?
U1 O16 H16A 110.5 . . ?
U1 O16 H16B 109.8 . . ?
H16A O16 H16B 103.6 . . ?
C37 O15 U2 94.4(6) . . ?
O12 C19 O13 117.8(7) . . ?
O12 C19 C20 124.3(7) . . ?
O13 C19 C20 117.9(7) . . ?
C97 N26 C84 121.0(8) . . ?
C83 N26 C97 110.9(8) . . ?
C83 N26 C84 121.3(8) . . ?
C93 N35 C99 123.6(9) . . ?
C94 N35 C93 121.3(9) . . ?
C94 N35 C99 112.7(8) . . ?
C49 N5 C45 120.8(10) . . ?
C49 N5 C44 121.2(10) . . ?
C45 N5 C44 117.6(10) . . ?
C92 N33 C97 112.3(8) . . ?
C92 N33 C91 122.4(8) . . ?
C91 N33 C97 121.4(8) . . ?
C31 N3 C26 119.4(9) . . ?
C27 N3 C31 121.1(9) . . ?
C27 N3 C26 119.1(9) . . ?
C95 N28 C86 124.3(8) . . ?
C85 N28 C95 111.3(8) . . ?
C85 N28 C86 121.9(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(9) . . ?
U3 O17 H17A 108.8 . . ?
U3 O17 H17B 108.7 . . ?
H17A O17 H17B 104.5 . . ?
C90 N32 C96 111.3(8) . . ?
C90 N32 C91 120.6(8) . . ?
C91 N32 C96 123.1(8) . . ?
C61 N14 C78 111.8(12) . . ?
C61 N14 C70 120.1(10) . . ?
C70 N14 C78 123.6(11) . . ?
C13 N1 C8 121.4(9) . . ?
C13 N1 C9 121.5(9) . . ?
C9 N1 C8 117.1(9) . . ?
C81 N24 C99 113.1(8) . . ?
C81 N24 C82 122.7(9) . . ?
C82 N24 C99 123.2(9) . . ?
C89 N38 C101 121.7(8) . . ?
C79 N38 C89 122.1(8) . . ?
C79 N38 C101 112.9(8) . . ?
C83 N25 C98 112.5(8) . . ?
C83 N25 C82 121.3(9) . . ?
C82 N25 C98 120.7(9) . . ?
C93 N34 C98 123.7(9) . . ?
C92 N34 C93 123.4(9) . . ?
C92 N34 C98 111.5(8) . . ?
C22 C23 C26 119.7(9) . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 C26 119.7(9) . . ?
C79 N37 C80 120.6(9) . 7_588 ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 125.4(9) . 7_588 ?
C81 N23 C80 121.3(9) . . ?
C81 N23 C100 111.4(8) . . ?
C80 N23 C100 125.1(9) . . ?
C101 N29 C86 123.1(8) . . ?
C87 N29 C86 122.0(9) . . ?
C87 N29 C101 113.9(9) . . ?
C96 N27 C84 123.0(8) . . ?
C85 N27 C96 112.7(8) . . ?
C85 N27 C84 123.5(8) . . ?
C95 N31 C89 124.9(8) . . ?
C90 N31 C95 112.2(8) . . ?
C90 N31 C89 121.8(8) . . ?
C87 N30 C88 120.8(9) . . ?
C87 N30 C102 112.8(9) . . ?
C88 N30 C102 123.6(10) . . ?
C6 C5 C8 121.2(10) . . ?
C6 C5 C4 119.4(9) . . ?
C4 C5 C8 119.3(9) . . ?
N28 C95 H95 111.1 . . ?
N28 C95 C96 104.3(7) . . ?
N31 C95 N28 114.8(8) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 104.0(8) . . ?
C96 C95 H95 111.1 . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 105.3(7) . . ?
N33 C97 N26 113.3(8) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.6(7) . . ?
C98 C97 H97 111.4 . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.7(9) . . ?
C24 C25 H25 119.7 . . ?
C94 N36 C100 113.1(9) . . ?
C94 N36 C88 120.9(10) . 7_588 ?
C88 N36 C100 123.5(9) 7_588 . ?
C57 N9 C56 121.3(9) . . ?
C57 N9 C73 111.4(11) . . ?
C73 N9 C56 123.2(10) . . ?
C78 N15 C62 123.0(11) . . ?
C63 N15 C78 111.4(12) . . ?
C63 N15 C62 122.5(11) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(9) . . ?
C20 C21 H21 120.1 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.5(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C52 N6 C53 117.1(11) . . ?
O14 C37 U2 61.7(5) . . ?
O14 C37 C38 120.7(8) . . ?
O15 C37 U2 59.5(5) . . ?
O15 C37 O14 121.1(9) . . ?
O15 C37 C38 118.0(9) . . ?
C38 C37 U2 174.5(7) . . ?
C65 N18 C75 114.5(12) . . ?
C65 N18 C66 122.1(12) . . ?
C66 N18 C75 120.1(12) . . ?
C25 C20 C19 118.6(8) . . ?
C25 C20 C21 120.0(8) . . ?
C21 C20 C19 121.3(8) . . ?
N24 C81 N23 108.6(9) . . ?
O27 C81 N24 125.8(11) . . ?
O27 C81 N23 125.5(10) . . ?
C67 N19 C74 112.6(12) . . ?
C67 N19 C66 122.3(11) . . ?
C74 N19 C66 124.7(12) . . ?
O10 C1 C2 115.6(9) . . ?
O11 C1 O10 123.2(10) . . ?
O11 C1 C2 121.2(10) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 N38 113.1(8) . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C55 N7 C71 111.2(11) . . ?
C55 N7 C62 123.0(10) . . ?
C62 N7 C71 125.6(11) . . ?
C65 N17 C76 111.7(12) . . ?
C65 N17 C64 118.2(11) . . ?
C76 N17 C64 124.1(12) . . ?
N5 C49 H49 119.1 . . ?
N5 C49 C48 121.8(10) . . ?
C48 C49 H49 119.1 . . ?
C57 N10 C74 112.0(11) . . ?
C57 N10 C58 121.0(10) . . ?
C58 N10 C74 124.1(11) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(10) . . ?
C7 C6 H6 120.2 . . ?
C59 N11 C75 112.2(12) . . ?
C59 N11 C58 124.0(11) . . ?
C58 N11 C75 123.3(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(10) . . ?
C77 N16 C64 122.1(12) . 5_588 ?
C63 N16 C77 112.9(11) . . ?
C63 N16 C64 118.0(11) . 5_588 ?
C61 N13 C77 111.3(12) . . ?
C61 N13 C60 121.8(12) . . ?
C60 N13 C77 124.0(13) . . ?
C43 C38 C37 120.3(9) . . ?
C43 C38 C39 120.3(9) . . ?
C39 C38 C37 119.4(9) . . ?
N37 C80 H80A 108.5 7_588 . ?
N37 C80 H80B 108.5 7_588 . ?
N23 C80 N37 115.0(9) . 7_588 ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C3 C2 C1 120.3(9) . . ?
C7 C2 C1 121.5(9) . . ?
C7 C2 C3 118.2(9) . . ?
N35 C93 N34 114.2(9) . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C55 N8 C56 124.3(9) . . ?
C55 N8 C72 111.2(12) . . ?
C72 N8 C56 121.6(11) . . ?
C33 C32 C29 120.0(10) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 118.4(10) . . ?
C28 C29 C32 120.2(9) . . ?
C30 C29 C32 121.9(10) . . ?
C30 C29 C28 117.9(10) . . ?
N5 C45 H45 120.4 . . ?
N5 C45 C46 119.3(11) . . ?
C46 C45 H45 120.4 . . ?
C23 C24 C25 119.0(10) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O26 C79 N38 126.3(10) . . ?
O26 C79 N37 126.5(10) . . ?
N38 C79 N37 107.2(9) . . ?
N25 C98 C97 102.2(8) . . ?
N25 C98 H98 112.0 . . ?
N34 C98 N25 113.1(8) . . ?
N34 C98 C97 104.8(8) . . ?
N34 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
N1 C8 C5 113.8(7) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N32 C90 N31 108.7(8) . . ?
O31 C90 N32 125.9(10) . . ?
O31 C90 N31 125.4(10) . . ?
N25 C83 N26 108.5(9) . . ?
O28 C83 N26 124.5(10) . . ?
O28 C83 N25 127.0(10) . . ?
C51 C50 C47 121.7(10) . . ?
C54 C50 C51 116.7(11) . . ?
C54 C50 C47 121.5(10) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(10) . . ?
C47 C46 H46 119.2 . . ?
N32 C96 C95 103.5(7) . . ?
N32 C96 H96 111.7 . . ?
N27 C96 N32 115.1(8) . . ?
N27 C96 C95 102.3(8) . . ?
N27 C96 H96 111.7 . . ?
C95 C96 H96 111.7 . . ?
N35 C94 N36 106.9(9) . . ?
O33 C94 N35 126.6(10) . . ?
O33 C94 N36 126.5(11) . . ?
C15 C14 C11 120.6(12) . . ?
C18 C14 C11 121.5(12) . . ?
C18 C14 C15 117.9(12) . . ?
N23 C100 N36 114.0(9) . . ?
N23 C100 H100 111.6 . . ?
N23 C100 C99 104.4(8) . . ?
N36 C100 H100 111.6 . . ?
N36 C100 C99 103.1(8) . . ?
C99 C100 H100 111.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(11) . . ?
C13 C12 H12 119.7 . . ?
C69 N22 C71 109.9(12) . . ?
C69 N22 C70 121.7(11) . . ?
C70 N22 C71 123.4(11) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(10) . . ?
C3 C4 H4 120.3 . . ?
N35 C99 N24 115.3(9) . . ?
N35 C99 C100 104.0(8) . . ?
N35 C99 H99 111.5 . . ?
N24 C99 C100 102.4(8) . . ?
N24 C99 H99 111.5 . . ?
C100 C99 H99 111.5 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.5(10) . . ?
C42 C43 H43 120.3 . . ?
C35 N4 C34 115.7(12) . . ?
O24 C65 N18 127.9(14) . . ?
O24 C65 N17 125.6(13) . . ?
N18 C65 N17 106.4(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(9) . . ?
C27 C28 H28 120.4 . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.0(12) . . ?
C68 N21 C72 124.6(14) . . ?
C12 C11 C14 120.6(11) . . ?
C10 C11 C14 122.3(11) . . ?
C10 C11 C12 117.0(10) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.2(8) . . ?
N29 C101 N38 115.3(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 104.0(8) . . ?
C102 C101 H101 111.5 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.6(10) . . ?
C2 C7 H7 119.2 . . ?
N3 C31 H31 120.0 . . ?
N3 C31 C30 119.9(10) . . ?
C30 C31 H31 120.0 . . ?
C59 N12 C60 125.8(11) . 5_588 ?
C59 N12 C76 109.6(12) . . ?
C60 N12 C76 121.3(11) 5_588 . ?
C42 C41 C44 120.7(10) . . ?
C40 C41 C44 121.5(10) . . ?
C40 C41 C42 117.6(10) . . ?
N5 C44 C41 108.2(9) . . ?
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 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(12) . . ?
C52 C51 H51 121.0 . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.2(7) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N3 C26 C23 113.4(8) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O19 C57 N9 124.0(12) . . ?
O19 C57 N10 128.2(12) . . ?
N10 C57 N9 107.7(10) . . ?
N3 C27 C28 120.5(9) . . ?
N3 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O29 C85 N28 126.2(9) . . ?
O29 C85 N27 124.5(9) . . ?
N27 C85 N28 109.2(8) . . ?
N1 C13 C12 120.1(10) . . ?
N1 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C67 N20 C73 112.4(12) . . ?
C67 N20 C68 122.8(12) . . ?
C68 N20 C73 123.9(12) . . ?
C46 C47 C50 121.0(10) . . ?
C46 C47 C48 117.0(10) . . ?
C48 C47 C50 122.0(11) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 120.9(10) . . ?
C41 C42 H42 119.5 . . ?
O30 C87 N29 128.1(11) . . ?
O30 C87 N30 124.8(11) . . ?
N29 C87 N30 106.7(9) . . ?
N24 C82 N25 113.5(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N9 C56 N8 114.1(10) . . ?
N9 C56 H56A 108.7 . . ?
N9 C56 H56B 108.7 . . ?
N8 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
N6 C52 C51 126.1(12) . . ?
N6 C52 H52 117.0 . . ?
C51 C52 H52 117.0 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
N36 C88 N30 113.1(9) 7_588 . ?
N36 C88 H88A 109.0 7_588 . ?
N36 C88 H88B 109.0 7_588 . ?
H88A C88 H88B 107.8 . . ?
C50 C54 H54 120.0 . . ?
C53 C54 C50 119.9(11) . . ?
C53 C54 H54 120.0 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
N6 C53 H53 119.0 . . ?
C54 C53 N6 122.0(11) . . ?
C54 C53 H53 119.0 . . ?
O18 C55 N7 126.4(13) . . ?
O18 C55 N8 124.1(12) . . ?
N7 C55 N8 109.4(10) . . ?
N14 C61 N13 107.9(11) . . ?
O21 C61 N14 127.0(15) . . ?
O21 C61 N13 125.1(13) . . ?
N1 C9 H9 119.9 . . ?
N1 C9 C10 120.3(12) . . ?
C10 C9 H9 119.9 . . ?
N37 C102 N30 114.2(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 111.8 . . ?
N30 C102 C101 102.4(8) . . ?
N30 C102 H102 111.8 . . ?
C101 C102 H102 111.8 . . ?
C11 C10 C9 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
O20 C59 N11 127.9(13) . . ?
O20 C59 N12 120.7(13) . . ?
N11 C59 N12 111.4(12) . . ?
N33 C92 N34 107.6(9) . . ?
O32 C92 N33 125.1(10) . . ?
O32 C92 N34 127.3(10) . . ?
N16 C77 N13 114.0(10) . . ?
N16 C77 H77 111.5 . . ?
N16 C77 C78 103.2(10) . . ?
N13 C77 H77 111.5 . . ?
N13 C77 C78 104.6(12) . . ?
C78 C77 H77 111.5 . . ?
C16 N2 C17 116.6(13) . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.9(13) . . ?
N22 C69 N21 109.2(12) . . ?
N33 C91 N32 113.0(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N14 C78 C77 103.5(11) . . ?
N14 C78 H78 111.6 . . ?
N15 C78 N14 114.0(11) . . ?
N15 C78 C77 104.0(11) . . ?
N15 C78 H78 111.6 . . ?
C77 C78 H78 111.6 . . ?
O25 C63 N15 124.4(14) . . ?
O25 C63 N16 128.3(14) . . ?
N16 C63 N15 107.1(10) . . ?
C49 C48 C47 119.6(11) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N9 C73 N20 114.9(11) . . ?
N9 C73 H73 111.1 . . ?
N9 C73 C74 104.7(10) . . ?
N20 C73 H73 111.1 . . ?
N20 C73 C74 103.5(10) . . ?
C74 C73 H73 111.1 . . ?
O23 C67 N19 125.5(14) . . ?
O23 C67 N20 126.7(14) . . ?
N20 C67 N19 107.8(11) . . ?
N7 C71 N22 112.6(10) . . ?
N7 C71 H71 111.7 . . ?
N7 C71 C72 103.8(10) . . ?
N22 C71 H71 111.7 . . ?
N22 C71 C72 104.9(11) . . ?
C72 C71 H71 111.7 . . ?
N19 C74 C73 103.5(11) . . ?
N19 C74 H74 111.3 . . ?
N10 C74 N19 115.1(10) . . ?
N10 C74 C73 103.7(10) . . ?
N10 C74 H74 111.3 . . ?
C73 C74 H74 111.3 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(12) . . ?
C34 C33 H33 120.5 . . ?
N14 C70 N22 114.5(10) . . ?
N14 C70 H70A 108.6 . . ?
N14 C70 H70B 108.6 . . ?
N22 C70 H70A 108.6 . . ?
N22 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
N2 C17 H17 119.3 . . ?
N2 C17 C18 121.3(18) . . ?
C18 C17 H17 119.3 . . ?
N15 C62 N7 115.0(10) . . ?
N15 C62 H62A 108.5 . . ?
N15 C62 H62B 108.5 . . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
N13 C60 N12 112.7(11) . 5_588 ?
N13 C60 H60A 109.0 . . ?
N13 C60 H60B 109.0 . . ?
N12 C60 H60A 109.0 5_588 . ?
N12 C60 H60B 109.0 5_588 . ?
H60A C60 H60B 107.8 . . ?
C41 C40 H40 118.6 . . ?
C41 C40 C39 122.9(11) . . ?
C39 C40 H40 118.6 . . ?
N17 C76 N12 113.1(12) . . ?
N17 C76 H76 111.4 . . ?
N17 C76 C75 104.6(11) . . ?
N12 C76 H76 111.4 . . ?
N12 C76 C75 104.6(10) . . ?
C75 C76 H76 111.4 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(10) . . ?
C40 C39 H39 120.6 . . ?
N4 C34 C33 123.3(13) . . ?
N4 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C14 C15 H15 121.9 . . ?
C14 C15 C16 116.3(15) . . ?
C16 C15 H15 121.9 . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.3(12) . . ?
C35 C36 H36 121.4 . . ?
N18 C75 N11 114.9(10) . . ?
N18 C75 C76 102.1(10) . . ?
N18 C75 H75 112.3 . . ?
N11 C75 C76 102.1(10) . . ?
N11 C75 H75 112.3 . . ?
C76 C75 H75 112.3 . . ?
N8 C72 C71 103.4(11) . . ?
N8 C72 H72 111.1 . . ?
N21 C72 N8 115.6(11) . . ?
N21 C72 C71 104.1(12) . . ?
N21 C72 H72 111.1 . . ?
C71 C72 H72 111.1 . . ?
N18 C66 N19 114.4(10) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N17 C64 N16 112.3(11) . 5_588 ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 H64A 109.2 5_588 . ?
N16 C64 H64B 109.1 5_588 . ?
H64A C64 H64B 107.9 . . ?
C14 C18 C17 121.1(16) . . ?
C14 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N4 C35 C36 126.2(14) . . ?
N4 C35 H35 116.9 . . ?
C36 C35 H35 116.9 . . ?
N2 C16 C15 126.7(15) . . ?
N2 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
N10 C58 N11 114.1(10) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N21 C68 H68A 108.0 . . ?
N21 C68 H68B 108.0 . . ?
N20 C68 N21 117.1(11) . . ?
N20 C68 H68A 108.0 . . ?
N20 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
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 3.7217(5) . ?
U1 O7 2.265(6) . ?
U1 O10 2.403(6) . ?
U1 O12 2.451(6) . ?
U1 O8 2.345(6) . ?
U1 O2 1.776(6) . ?
U1 O1 1.778(7) . ?
U1 O16 2.472(7) . ?
U2 U3 3.7007(5) . ?
U2 O7 2.241(6) . ?
U2 O14 2.527(6) . ?
U2 O13 2.340(6) . ?
U2 O3 1.778(7) . ?
U2 O4 1.755(7) . ?
U2 O9 2.313(7) . ?
U2 O15 2.478(7) . ?
U2 C37 2.869(10) . ?
U3 O7 2.276(6) . ?
U3 O8 2.301(7) . ?
U3 O6 1.785(8) . ?
U3 O18 2.485(7) . ?
U3 O9 2.342(7) . ?
U3 O5 1.777(9) . ?
U3 O17 2.622(11) . ?
O14 C37 1.272(11) . ?
O10 C1 1.279(13) . ?
O12 C19 1.261(10) . ?
O13 C19 1.314(10) . ?
O18 C55 1.218(13) . ?
O16 H16A 0.8680 . ?
O16 H16B 0.8675 . ?
O15 C37 1.266(11) . ?
O29 C85 1.239(11) . ?
O26 C79 1.222(12) . ?
C19 C20 1.418(11) . ?
N26 C97 1.448(12) . ?
N26 C83 1.375(13) . ?
N26 C84 1.465(12) . ?
N35 C93 1.428(13) . ?
N35 C94 1.390(14) . ?
N35 C99 1.440(13) . ?
N5 C49 1.332(16) . ?
N5 C45 1.348(13) . ?
N5 C44 1.504(14) . ?
O19 C57 1.203(13) . ?
O30 C87 1.210(12) . ?
N33 C97 1.449(11) . ?
N33 C92 1.361(13) . ?
N33 C91 1.445(13) . ?
N3 C31 1.345(13) . ?
N3 C26 1.487(12) . ?
N3 C27 1.337(13) . ?
O23 C67 1.226(15) . ?
N28 C95 1.444(12) . ?
N28 C86 1.458(11) . ?
N28 C85 1.355(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(14) . ?
C22 C21 1.382(13) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8503 . ?
O11 C1 1.237(13) . ?
N32 C90 1.373(12) . ?
N32 C96 1.463(12) . ?
N32 C91 1.457(13) . ?
N14 C61 1.366(16) . ?
N14 C78 1.460(15) . ?
N14 C70 1.401(19) . ?
N1 C8 1.521(12) . ?
N1 C13 1.306(14) . ?
N1 C9 1.330(14) . ?
N24 C81 1.366(13) . ?
N24 C99 1.440(13) . ?
N24 C82 1.448(13) . ?
N38 C89 1.453(13) . ?
N38 C79 1.365(13) . ?
N38 C101 1.453(13) . ?
N25 C98 1.477(13) . ?
N25 C83 1.338(13) . ?
N25 C82 1.450(13) . ?
N34 C93 1.434(13) . ?
N34 C98 1.435(13) . ?
N34 C92 1.385(13) . ?
O32 C92 1.227(13) . ?
C23 C24 1.379(14) . ?
C23 C26 1.531(13) . ?
O31 C90 1.201(11) . ?
O28 C83 1.227(12) . ?
N37 C80 1.449(13) 7_588 ?
N37 C79 1.376(13) . ?
N37 C102 1.415(13) . ?
O33 C94 1.199(13) . ?
N23 C81 1.377(14) . ?
N23 C80 1.406(13) . ?
N23 C100 1.440(13) . ?
N29 C86 1.449(13) . ?
N29 C101 1.436(12) . ?
N29 C87 1.358(14) . ?
O27 C81 1.212(13) . ?
N27 C96 1.448(12) . ?
N27 C84 1.448(12) . ?
N27 C85 1.352(12) . ?
O21 C61 1.205(14) . ?
O20 C59 1.233(15) . ?
N31 C95 1.439(11) . ?
N31 C89 1.440(13) . ?
N31 C90 1.374(13) . ?
N30 C87 1.397(14) . ?
N30 C88 1.442(14) . ?
N30 C102 1.457(13) . ?
C5 C6 1.393(14) . ?
C5 C8 1.524(12) . ?
C5 C4 1.403(15) . ?
O24 C65 1.194(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.539(13) . ?
C97 H97 0.9800 . ?
C97 C98 1.508(13) . ?
O25 C63 1.223(14) . ?
C25 H25 0.9300 . ?
C25 C20 1.379(13) . ?
C25 C24 1.394(13) . ?
N36 C94 1.392(14) . ?
N36 C100 1.441(14) . ?
N36 C88 1.443(13) 7_588 ?
N9 C57 1.395(15) . ?
N9 C56 1.427(16) . ?
N9 C73 1.435(15) . ?
N15 C78 1.428(15) . ?
N15 C63 1.393(17) . ?
N15 C62 1.439(18) . ?
O22 C69 1.228(15) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(12) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N6 C52 1.297(16) . ?
N6 C53 1.365(16) . ?
C37 C38 1.520(13) . ?
N18 C65 1.358(17) . ?
N18 C75 1.464(16) . ?
N18 C66 1.424(18) . ?
N19 C67 1.374(17) . ?
N19 C74 1.446(15) . ?
N19 C66 1.473(18) . ?
C1 C2 1.494(14) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N7 C55 1.334(15) . ?
N7 C71 1.469(14) . ?
N7 C62 1.448(19) . ?
N17 C65 1.412(17) . ?
N17 C76 1.452(16) . ?
N17 C64 1.479(18) . ?
C49 H49 0.9300 . ?
C49 C48 1.354(17) . ?
N10 C57 1.375(16) . ?
N10 C74 1.449(15) . ?
N10 C58 1.415(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(13) . ?
N11 C59 1.332(17) . ?
N11 C75 1.478(15) . ?
N11 C58 1.440(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.408(14) . ?
C3 C4 1.362(14) . ?
N16 C77 1.436(16) . ?
N16 C63 1.335(17) . ?
N16 C64 1.49(2) 5_588 ?
N13 C61 1.388(18) . ?
N13 C77 1.445(16) . ?
N13 C60 1.423(19) . ?
C38 C43 1.374(14) . ?
C38 C39 1.371(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C2 C7 1.361(13) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N8 C56 1.461(17) . ?
N8 C55 1.359(16) . ?
N8 C72 1.454(14) . ?
C32 C29 1.498(13) . ?
C32 C33 1.396(14) . ?
C32 C36 1.353(17) . ?
C29 C28 1.392(15) . ?
C29 C30 1.377(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(16) . ?
C24 H24 0.9300 . ?
C98 H98 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C50 C51 1.420(15) . ?
C50 C47 1.469(15) . ?
C50 C54 1.396(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(16) . ?
C96 H96 0.9800 . ?
C14 C11 1.492(15) . ?
C14 C15 1.391(18) . ?
C14 C18 1.345(19) . ?
C100 H100 0.9800 . ?
C100 C99 1.559(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(16) . ?
C12 C13 1.390(14) . ?
N22 C69 1.371(17) . ?
N22 C71 1.463(15) . ?
N22 C70 1.449(18) . ?
C4 H4 0.9300 . ?
C99 H99 0.9800 . ?
C43 H43 0.9300 . ?
C43 C42 1.380(14) . ?
N4 C34 1.330(19) . ?
N4 C35 1.308(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.388(15) . ?
N21 C69 1.387(18) . ?
N21 C72 1.449(16) . ?
N21 C68 1.404(19) . ?
C11 C10 1.375(17) . ?
C101 H101 0.9800 . ?
C101 C102 1.549(14) . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.366(15) . ?
N12 C59 1.364(16) . ?
N12 C60 1.445(18) 5_588 ?
N12 C76 1.478(17) . ?
C41 C44 1.510(14) . ?
C41 C42 1.383(15) . ?
C41 C40 1.359(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C51 H51 0.9300 . ?
C51 C52 1.345(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C13 H13 0.9300 . ?
N20 C73 1.461(16) . ?
N20 C67 1.357(17) . ?
N20 C68 1.394(18) . ?
C47 C48 1.408(15) . ?
C42 H42 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C52 H52 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.366(16) . ?
C30 H30 0.9300 . ?
C53 H53 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.385(16) . ?
C102 H102 0.9800 . ?
C10 H10 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.51(2) . ?
N2 C17 1.32(2) . ?
N2 C16 1.31(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C78 H78 0.9800 . ?
C48 H48 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C74 H74 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.388(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.42(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C39 1.369(16) . ?
C76 H76 0.9800 . ?
C76 C75 1.545(19) . ?
C39 H39 0.9300 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.396(19) . ?
C36 H36 0.9300 . ?
C36 C35 1.402(18) . ?
C75 H75 0.9800 . ?
C72 H72 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O10 C1 O11 3.6(16) . . . . ?
U1 O10 C1 C2 -179.0(6) . . . . ?
U1 O12 C19 O13 -32.6(13) . . . . ?
U1 O12 C19 C20 148.7(7) . . . . ?
U2 O14 C37 O15 -2.2(10) . . . . ?
U2 O14 C37 C38 174.3(8) . . . . ?
U2 O13 C19 O12 -33.2(12) . . . . ?
U2 O13 C19 C20 145.6(7) . . . . ?
U2 O15 C37 O14 2.3(10) . . . . ?
U2 O15 C37 C38 -174.4(7) . . . . ?
U3 O18 C55 N7 -89.6(14) . . . . ?
U3 O18 C55 N8 88.3(13) . . . . ?
O14 C37 C38 C43 -2.2(15) . . . . ?
O14 C37 C38 C39 178.9(11) . . . . ?
O10 C1 C2 C3 -175.4(10) . . . . ?
O10 C1 C2 C7 4.6(15) . . . . ?
O12 C19 C20 C25 -28.1(13) . . . . ?
O12 C19 C20 C21 156.0(9) . . . . ?
O13 C19 C20 C25 153.2(8) . . . . ?
O13 C19 C20 C21 -22.7(12) . . . . ?
O15 C37 C38 C43 174.4(10) . . . . ?
O15 C37 C38 C39 -4.4(15) . . . . ?
N26 C97 C98 N25 -2.4(9) . . . . ?
N26 C97 C98 N34 -120.5(8) . . . . ?
N5 C49 C48 C47 -2.4(17) . . . . ?
N5 C45 C46 C47 -1.2(18) . . . . ?
N33 C97 C98 N25 116.9(8) . . . . ?
N33 C97 C98 N34 -1.3(10) . . . . ?
N3 C31 C30 C29 3.3(18) . . . . ?
N28 C95 C96 N32 -116.9(8) . . . . ?
N28 C95 C96 N27 3.0(9) . . . . ?
C22 C23 C24 C25 1.6(15) . . . . ?
C22 C23 C26 N3 -77.9(12) . . . . ?
C22 C21 C20 C19 175.2(9) . . . . ?
C22 C21 C20 C25 -0.6(14) . . . . ?
O11 C1 C2 C3 2.0(16) . . . . ?
O11 C1 C2 C7 -177.9(11) . . . . ?
N1 C9 C10 C11 1(2) . . . . ?
N38 C101 C102 N37 1.9(10) . . . . ?
N38 C101 C102 N30 -117.4(8) . . . . ?
C23 C22 C21 C20 -1.9(14) . . . . ?
N23 C100 C99 N35 120.4(9) . . . . ?
N23 C100 C99 N24 0.0(11) . . . . ?
N29 C101 C102 N37 122.2(8) . . . . ?
N29 C101 C102 N30 2.9(10) . . . . ?
N31 C95 C96 N32 3.7(9) . . . . ?
N31 C95 C96 N27 123.6(8) . . . . ?
C5 C6 C7 C2 -1.9(15) . . . . ?
C95 N28 C86 N29 -83.8(11) . . . . ?
C95 N28 C85 O29 -171.8(9) . . . . ?
C95 N28 C85 N27 3.9(11) . . . . ?
C95 N31 C89 N38 84.2(11) . . . . ?
C95 N31 C90 N32 -2.0(11) . . . . ?
C95 N31 C90 O31 177.5(10) . . . . ?
C97 N26 C83 N25 6.6(10) . . . . ?
C97 N26 C83 O28 -174.9(9) . . . . ?
C97 N26 C84 N27 -87.1(11) . . . . ?
C97 N33 C92 N34 -4.8(12) . . . . ?
C97 N33 C92 O32 175.4(11) . . . . ?
C97 N33 C91 N32 78.2(11) . . . . ?
N36 C100 C99 N35 0.9(11) . . . . ?
N36 C100 C99 N24 -119.5(9) . . . . ?
N9 C73 C74 N19 119.8(10) . . . . ?
N9 C73 C74 N10 -0.6(12) . . . . ?
C21 C22 C23 C24 1.4(14) . . . . ?
C21 C22 C23 C26 -175.1(9) . . . . ?
C86 N28 C95 N31 80.4(11) . . . . ?
C86 N28 C95 C96 -166.5(9) . . . . ?
C86 N28 C85 O29 -9.1(16) . . . . ?
C86 N28 C85 N27 166.6(8) . . . . ?
C86 N29 C101 N38 -82.1(11) . . . . ?
C86 N29 C101 C102 166.8(8) . . . . ?
C86 N29 C87 O30 4.2(15) . . . . ?
C86 N29 C87 N30 -168.6(8) . . . . ?
C37 C38 C43 C42 -179.8(10) . . . . ?
C37 C38 C39 C40 179.7(12) . . . . ?
C20 C25 C24 C23 -4.1(15) . . . . ?
C81 N24 C99 N35 -113.2(10) . . . . ?
C81 N24 C99 C100 -1.0(11) . . . . ?
C81 N24 C82 N25 111.0(11) . . . . ?
C81 N23 C80 N37 -116.4(11) . . . 7_588 ?
C81 N23 C100 N36 112.9(10) . . . . ?
C81 N23 C100 C99 1.1(12) . . . . ?
C1 C2 C7 C6 -178.7(9) . . . . ?
C89 N38 C79 O26 -13.5(16) . . . . ?
C89 N38 C79 N37 164.5(8) . . . . ?
C89 N38 C101 N29 83.8(11) . . . . ?
C89 N38 C101 C102 -164.1(8) . . . . ?
C89 N31 C95 N28 -79.9(11) . . . . ?
C89 N31 C95 C96 166.7(8) . . . . ?
C89 N31 C90 N32 -170.4(8) . . . . ?
C89 N31 C90 O31 9.2(16) . . . . ?
N7 C71 C72 N8 8.4(12) . . . . ?
N7 C71 C72 N21 129.6(9) . . . . ?
N17 C76 C75 N18 -1.3(13) . . . . ?
N17 C76 C75 N11 117.8(11) . . . . ?
C49 N5 C45 C46 0.6(16) . . . . ?
C49 N5 C44 C41 -81.0(13) . . . . ?
C6 C5 C8 N1 81.1(12) . . . . ?
C6 C5 C4 C3 -1.1(15) . . . . ?
C3 C2 C7 C6 1.4(15) . . . . ?
N16 C77 C78 N14 112.0(10) . . . . ?
N16 C77 C78 N15 -7.4(12) . . . . ?
N13 C77 C78 N14 -7.6(12) . . . . ?
N13 C77 C78 N15 -127.0(10) . . . . ?
C38 C43 C42 C41 0.6(19) . . . . ?
C80 N37 C79 O26 5.3(16) 7_588 . . . ?
C80 N37 C79 N38 -172.7(8) 7_588 . . . ?
C80 N37 C102 N30 -79.4(12) 7_588 . . . ?
C80 N37 C102 C101 169.7(9) 7_588 . . . ?
C80 N23 C81 N24 -165.6(9) . . . . ?
C80 N23 C81 O27 12.0(17) . . . . ?
C80 N23 C100 N36 -84.0(12) . . . . ?
C80 N23 C100 C99 164.2(10) . . . . ?
C2 C3 C4 C5 0.7(17) . . . . ?
C93 N35 C94 O33 13.3(18) . . . . ?
C93 N35 C94 N36 -167.1(10) . . . . ?
C93 N35 C99 N24 -84.4(12) . . . . ?
C93 N35 C99 C100 164.3(9) . . . . ?
C93 N34 C98 N25 80.8(12) . . . . ?
C93 N34 C98 C97 -168.7(9) . . . . ?
C93 N34 C92 N33 171.1(9) . . . . ?
C93 N34 C92 O32 -9.0(18) . . . . ?
C32 C29 C28 C27 -174.4(10) . . . . ?
C32 C29 C30 C31 173.8(11) . . . . ?
C32 C33 C34 N4 -4(2) . . . . ?
C32 C36 C35 N4 -1(2) . . . . ?
C29 C32 C33 C34 175.7(11) . . . . ?
C29 C32 C36 C35 -173.3(12) . . . . ?
C29 C28 C27 N3 -2.4(18) . . . . ?
C45 N5 C49 C48 1.2(17) . . . . ?
C45 N5 C44 C41 91.8(12) . . . . ?
C45 C46 C47 C50 178.4(11) . . . . ?
C45 C46 C47 C48 0.1(17) . . . . ?
C24 C23 C26 N3 105.7(11) . . . . ?
C24 C25 C20 C19 -172.3(9) . . . . ?
C24 C25 C20 C21 3.6(15) . . . . ?
C79 N38 C89 N31 116.6(10) . . . . ?
C79 N38 C101 N29 -116.1(10) . . . . ?
C79 N38 C101 C102 -3.9(10) . . . . ?
C79 N37 C102 N30 111.5(10) . . . . ?
C79 N37 C102 C101 0.6(11) . . . . ?
C98 N25 C83 N26 -8.4(11) . . . . ?
C98 N25 C83 O28 173.1(9) . . . . ?
C98 N25 C82 N24 88.6(12) . . . . ?
C98 N34 C93 N35 -81.4(13) . . . . ?
C98 N34 C92 N33 3.8(12) . . . . ?
C98 N34 C92 O32 -176.3(11) . . . . ?
C8 N1 C13 C12 -174.5(9) . . . . ?
C8 N1 C9 C10 174.0(12) . . . . ?
C8 C5 C6 C7 177.3(9) . . . . ?
C8 C5 C4 C3 -176.8(9) . . . . ?
C90 N32 C96 N27 -115.9(9) . . . . ?
C90 N32 C96 C95 -5.2(10) . . . . ?
C90 N32 C91 N33 121.6(9) . . . . ?
C90 N31 C95 N28 112.1(9) . . . . ?
C90 N31 C95 C96 -1.2(10) . . . . ?
C90 N31 C89 N38 -109.0(10) . . . . ?
C83 N26 C97 N33 -114.8(8) . . . . ?
C83 N26 C97 C98 -2.3(10) . . . . ?
C83 N26 C84 N27 124.4(9) . . . . ?
C83 N25 C98 N34 118.7(9) . . . . ?
C83 N25 C98 C97 6.7(10) . . . . ?
C83 N25 C82 N24 -119.3(10) . . . . ?
C50 C51 C52 N6 -4.6(19) . . . . ?
C50 C47 C48 C49 -176.6(10) . . . . ?
C50 C54 C53 N6 0(2) . . . . ?
C46 C47 C48 C49 1.7(16) . . . . ?
C96 N32 C90 O31 -174.9(10) . . . . ?
C96 N32 C90 N31 4.7(11) . . . . ?
C96 N32 C91 N33 -85.6(11) . . . . ?
C96 N27 C84 N26 76.2(12) . . . . ?
C96 N27 C85 O29 174.0(9) . . . . ?
C96 N27 C85 N28 -1.8(11) . . . . ?
C94 N35 C93 N34 -113.3(11) . . . . ?
C94 N35 C99 N24 113.5(10) . . . . ?
C94 N35 C99 C100 2.2(12) . . . . ?
C94 N36 C100 N23 -116.4(10) . . . . ?
C94 N36 C100 C99 -3.8(12) . . . . ?
C14 C11 C10 C9 -173.9(12) . . . . ?
C14 C15 C16 N2 -2(2) . . . . ?
C100 N23 C81 N24 -1.7(12) . . . . ?
C100 N23 C81 O27 175.9(11) . . . . ?
C100 N23 C80 N37 82.0(13) . . . 7_588 ?
C100 N36 C94 N35 5.2(13) . . . . ?
C100 N36 C94 O33 -175.2(12) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
N22 C71 C72 N8 -110.0(10) . . . . ?
N22 C71 C72 N21 11.1(12) . . . . ?
C4 C5 C6 C7 1.7(15) . . . . ?
C4 C5 C8 N1 -103.3(11) . . . . ?
C4 C3 C2 C1 179.3(10) . . . . ?
C4 C3 C2 C7 -0.8(16) . . . . ?
C99 N35 C93 N34 86.0(13) . . . . ?
C99 N35 C94 O33 175.9(12) . . . . ?
C99 N35 C94 N36 -4.5(13) . . . . ?
C99 N24 C81 N23 1.7(12) . . . . ?
C99 N24 C81 O27 -175.9(11) . . . . ?
C99 N24 C82 N25 -81.0(13) . . . . ?
C43 C38 C39 C40 0.8(19) . . . . ?
C65 N18 C75 N11 -114.1(13) . . . . ?
C65 N18 C75 C76 -4.5(13) . . . . ?
C65 N18 C66 N19 110.5(14) . . . . ?
C65 N17 C76 N12 119.6(12) . . . . ?
C65 N17 C76 C75 6.5(14) . . . . ?
C65 N17 C64 N16 -127.9(13) . . . 5_588 ?
C28 C29 C30 C31 -5.7(17) . . . . ?
C11 C14 C15 C16 176.1(11) . . . . ?
C11 C14 C18 C17 -174.2(13) . . . . ?
C11 C12 C13 N1 -0.1(17) . . . . ?
C101 N38 C89 N31 -85.0(11) . . . . ?
C101 N38 C79 O26 -173.6(10) . . . . ?
C101 N38 C79 N37 4.4(11) . . . . ?
C101 N29 C86 N28 82.5(11) . . . . ?
C101 N29 C87 O30 173.6(10) . . . . ?
C101 N29 C87 N30 0.8(11) . . . . ?
C31 N3 C26 C23 -54.8(13) . . . . ?
C31 N3 C27 C28 -0.1(17) . . . . ?
N12 C76 C75 N18 -120.4(10) . . . . ?
N12 C76 C75 N11 -1.3(12) . . . . ?
C41 C40 C39 C38 -1(2) . . . . ?
C44 N5 C49 C48 173.8(10) . . . . ?
C44 N5 C45 C46 -172.2(10) . . . . ?
C44 C41 C42 C43 -176.4(11) . . . . ?
C44 C41 C40 C39 176.3(13) . . . . ?
C51 C50 C47 C46 -41.2(16) . . . . ?
C51 C50 C47 C48 137.1(12) . . . . ?
C51 C50 C54 C53 0.5(18) . . . . ?
C84 N26 C97 N33 93.7(10) . . . . ?
C84 N26 C97 C98 -153.8(8) . . . . ?
C84 N26 C83 N25 158.0(8) . . . . ?
C84 N26 C83 O28 -23.5(14) . . . . ?
C84 N27 C96 N32 -79.4(11) . . . . ?
C84 N27 C96 C95 169.1(8) . . . . ?
C84 N27 C85 O29 4.0(16) . . . . ?
C84 N27 C85 N28 -171.7(9) . . . . ?
C26 N3 C31 C30 -172.4(10) . . . . ?
C26 N3 C27 C28 172.0(11) . . . . ?
C26 C23 C24 C25 178.0(9) . . . . ?
C57 N9 C56 N8 -115.1(12) . . . . ?
C57 N9 C73 N20 117.2(12) . . . . ?
C57 N9 C73 C74 4.3(13) . . . . ?
C57 N10 C74 N19 -115.5(13) . . . . ?
C57 N10 C74 C73 -3.2(13) . . . . ?
C57 N10 C58 N11 109.7(13) . . . . ?
C27 N3 C31 C30 -0.3(17) . . . . ?
C27 N3 C26 C23 133.0(10) . . . . ?
C85 N28 C95 N31 -117.5(9) . . . . ?
C85 N28 C95 C96 -4.3(10) . . . . ?
C85 N28 C86 N29 115.8(10) . . . . ?
C85 N27 C96 N32 110.6(9) . . . . ?
C85 N27 C96 C95 -0.9(10) . . . . ?
C85 N27 C84 N26 -114.9(10) . . . . ?
C13 N1 C8 C5 -52.3(14) . . . . ?
C13 N1 C9 C10 -5(2) . . . . ?
C13 C12 C11 C14 173.5(10) . . . . ?
C13 C12 C11 C10 -3.2(17) . . . . ?
N20 C73 C74 N19 -0.9(12) . . . . ?
N20 C73 C74 N10 -121.4(10) . . . . ?
C47 C50 C51 C52 177.5(11) . . . . ?
C47 C50 C54 C53 -175.3(11) . . . . ?
C42 C41 C44 N5 104.3(12) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C87 N29 C86 N28 -109.1(10) . . . . ?
C87 N29 C101 N38 108.6(10) . . . . ?
C87 N29 C101 C102 -2.5(11) . . . . ?
C87 N30 C88 N36 115.8(11) . . . 7_588 ?
C87 N30 C102 N37 -114.8(10) . . . . ?
C87 N30 C102 C101 -2.7(11) . . . . ?
C82 N24 C81 N23 170.8(9) . . . . ?
C82 N24 C81 O27 -6.9(17) . . . . ?
C82 N24 C99 N35 77.8(12) . . . . ?
C82 N24 C99 C100 -170.0(9) . . . . ?
C82 N25 C98 N34 -86.9(11) . . . . ?
C82 N25 C98 C97 161.0(8) . . . . ?
C82 N25 C83 N26 -162.6(9) . . . . ?
C82 N25 C83 O28 18.9(16) . . . . ?
C56 N9 C57 O19 13.1(19) . . . . ?
C56 N9 C57 N10 -164.4(11) . . . . ?
C56 N9 C73 N20 -85.4(15) . . . . ?
C56 N9 C73 C74 161.7(11) . . . . ?
C56 N8 C55 O18 -10.2(17) . . . . ?
C56 N8 C55 N7 168.0(10) . . . . ?
C56 N8 C72 N21 75.8(16) . . . . ?
C56 N8 C72 C71 -171.2(10) . . . . ?
C52 N6 C53 C54 -2.2(19) . . . . ?
C88 N30 C87 O30 -10.0(15) . . . . ?
C88 N30 C87 N29 163.0(9) . . . . ?
C88 N30 C102 N37 84.1(12) . . . . ?
C88 N30 C102 C101 -163.8(9) . . . . ?
C88 N36 C94 N35 167.9(10) 7_588 . . . ?
C88 N36 C94 O33 -12.5(19) 7_588 . . . ?
C88 N36 C100 N23 81.5(13) 7_588 . . . ?
C88 N36 C100 C99 -165.9(10) 7_588 . . . ?
C54 C50 C51 C52 1.7(17) . . . . ?
C54 C50 C47 C46 134.4(12) . . . . ?
C54 C50 C47 C48 -47.3(16) . . . . ?
C30 C29 C28 C27 5.2(17) . . . . ?
C53 N6 C52 C51 4.8(19) . . . . ?
C55 N7 C71 N22 108.1(13) . . . . ?
C55 N7 C71 C72 -4.8(13) . . . . ?
C55 N7 C62 N15 -111.0(13) . . . . ?
C55 N8 C56 N9 121.5(11) . . . . ?
C55 N8 C72 N21 -122.8(13) . . . . ?
C55 N8 C72 C71 -9.8(13) . . . . ?
C61 N14 C78 N15 122.1(12) . . . . ?
C61 N14 C78 C77 9.7(12) . . . . ?
C61 N14 C70 N22 -127.4(12) . . . . ?
C61 N13 C77 N16 -108.6(13) . . . . ?
C61 N13 C77 C78 3.4(13) . . . . ?
C61 N13 C60 N12 115.5(13) . . . 5_588 ?
C9 N1 C8 C5 129.1(11) . . . . ?
C9 N1 C13 C12 4.1(17) . . . . ?
C102 N37 C79 O26 175.0(10) . . . . ?
C102 N37 C79 N38 -3.0(11) . . . . ?
C102 N30 C87 O30 -171.7(10) . . . . ?
C102 N30 C87 N29 1.4(11) . . . . ?
C102 N30 C88 N36 -84.5(13) . . . 7_588 ?
C59 N11 C75 N18 112.8(13) . . . . ?
C59 N11 C75 C76 3.2(13) . . . . ?
C59 N11 C58 N10 -109.6(14) . . . . ?
C59 N12 C76 N17 -114.0(12) . . . . ?
C59 N12 C76 C75 -0.8(13) . . . . ?
C92 N33 C97 N26 117.3(9) . . . . ?
C92 N33 C97 C98 3.8(11) . . . . ?
C92 N33 C91 N32 -125.9(10) . . . . ?
C92 N34 C93 N35 112.9(11) . . . . ?
C92 N34 C98 N25 -111.9(10) . . . . ?
C92 N34 C98 C97 -1.5(11) . . . . ?
C77 N16 C63 O25 173.7(13) . . . . ?
C77 N16 C63 N15 -11.5(14) . . . . ?
C77 N13 C61 N14 2.5(13) . . . . ?
C77 N13 C61 O21 -179.6(12) . . . . ?
C77 N13 C60 N12 -85.0(16) . . . 5_588 ?
N2 C17 C18 C14 -2(2) . . . . ?
C69 N22 C71 N7 -118.2(12) . . . . ?
C69 N22 C71 C72 -6.0(12) . . . . ?
C69 N22 C70 N14 121.1(13) . . . . ?
C69 N21 C72 N8 99.7(14) . . . . ?
C69 N21 C72 C71 -13.0(13) . . . . ?
C69 N21 C68 N20 -97.7(16) . . . . ?
C91 N33 C97 N26 -84.6(11) . . . . ?
C91 N33 C97 C98 161.8(8) . . . . ?
C91 N33 C92 N34 -162.6(9) . . . . ?
C91 N33 C92 O32 17.6(17) . . . . ?
C91 N32 C90 O31 -19.1(15) . . . . ?
C91 N32 C90 N31 160.4(8) . . . . ?
C91 N32 C96 N27 89.0(11) . . . . ?
C91 N32 C96 C95 -160.3(8) . . . . ?
C78 N14 C61 O21 174.3(12) . . . . ?
C78 N14 C61 N13 -7.9(13) . . . . ?
C78 N14 C70 N22 78.4(16) . . . . ?
C78 N15 C63 O25 -178.9(12) . . . . ?
C78 N15 C63 N16 6.0(14) . . . . ?
C78 N15 C62 N7 -83.8(15) . . . . ?
C63 N15 C78 N14 -110.7(13) . . . . ?
C63 N15 C78 C77 1.3(13) . . . . ?
C63 N15 C62 N7 117.7(13) . . . . ?
C63 N16 C77 N13 124.8(13) . . . . ?
C63 N16 C77 C78 11.9(14) . . . . ?
C73 N9 C57 O19 171.1(11) . . . . ?
C73 N9 C57 N10 -6.4(13) . . . . ?
C73 N9 C56 N8 89.5(14) . . . . ?
C73 N20 C67 O23 -175.9(12) . . . . ?
C73 N20 C67 N19 4.5(14) . . . . ?
C73 N20 C68 N21 -77.3(18) . . . . ?
C67 N19 C74 N10 116.2(13) . . . . ?
C67 N19 C74 C73 3.8(13) . . . . ?
C67 N19 C66 N18 -108.2(14) . . . . ?
C67 N20 C73 N9 -115.8(13) . . . . ?
C67 N20 C73 C74 -2.2(13) . . . . ?
C67 N20 C68 N21 114.4(15) . . . . ?
C71 N7 C55 O18 177.0(10) . . . . ?
C71 N7 C55 N8 -1.2(13) . . . . ?
C71 N7 C62 N15 75.2(15) . . . . ?
C71 N22 C69 O22 -178.2(11) . . . . ?
C71 N22 C69 N21 -2.0(13) . . . . ?
C71 N22 C70 N14 -86.6(15) . . . . ?
C74 N19 C67 O23 175.1(12) . . . . ?
C74 N19 C67 N20 -5.3(14) . . . . ?
C74 N19 C66 N18 79.6(16) . . . . ?
C74 N10 C57 O19 -171.3(12) . . . . ?
C74 N10 C57 N9 5.9(14) . . . . ?
C74 N10 C58 N11 -91.0(15) . . . . ?
C33 C32 C29 C28 27.3(16) . . . . ?
C33 C32 C29 C30 -152.2(11) . . . . ?
C33 C32 C36 C35 0(2) . . . . ?
C70 N14 C61 O21 17(2) . . . . ?
C70 N14 C61 N13 -165.0(11) . . . . ?
C70 N14 C78 N15 -81.8(15) . . . . ?
C70 N14 C78 C77 165.9(11) . . . . ?
C70 N22 C69 O22 -23(2) . . . . ?
C70 N22 C69 N21 153.6(11) . . . . ?
C70 N22 C71 N7 86.6(14) . . . . ?
C70 N22 C71 C72 -161.1(11) . . . . ?
C17 N2 C16 C15 4(2) . . . . ?
C62 N15 C78 N14 88.7(15) . . . . ?
C62 N15 C78 C77 -159.3(12) . . . . ?
C62 N15 C63 O25 -18(2) . . . . ?
C62 N15 C63 N16 166.7(12) . . . . ?
C62 N7 C55 O18 2.4(18) . . . . ?
C62 N7 C55 N8 -175.8(10) . . . . ?
C62 N7 C71 N22 -77.4(15) . . . . ?
C62 N7 C71 C72 169.6(11) . . . . ?
C60 N13 C61 N14 164.3(11) . . . . ?
C60 N13 C61 O21 -17.8(19) . . . . ?
C60 N13 C77 N16 90.1(15) . . . . ?
C60 N13 C77 C78 -157.9(11) . . . . ?
C60 N12 C59 O20 -16(2) 5_588 . . . ?
C60 N12 C59 N11 162.2(13) 5_588 . . . ?
C60 N12 C76 N17 85.6(15) 5_588 . . . ?
C60 N12 C76 C75 -161.2(12) 5_588 . . . ?
C40 C41 C44 N5 -71.6(16) . . . . ?
C40 C41 C42 C43 -0.3(19) . . . . ?
C76 N17 C65 O24 173.7(12) . . . . ?
C76 N17 C65 N18 -9.3(14) . . . . ?
C76 N17 C64 N16 81.6(17) . . . 5_588 ?
C76 N12 C59 O20 -175.6(11) . . . . ?
C76 N12 C59 N11 2.9(14) . . . . ?
C39 C38 C43 C42 -0.9(18) . . . . ?
C34 N4 C35 C36 0(2) . . . . ?
C15 C14 C11 C12 -158.9(12) . . . . ?
C15 C14 C11 C10 17.6(18) . . . . ?
C15 C14 C18 C17 5(2) . . . . ?
C36 C32 C29 C28 -159.5(12) . . . . ?
C36 C32 C29 C30 21.0(17) . . . . ?
C36 C32 C33 C34 2.2(19) . . . . ?
C75 N18 C65 O24 -174.6(12) . . . . ?
C75 N18 C65 N17 8.5(14) . . . . ?
C75 N18 C66 N19 -91.2(15) . . . . ?
C75 N11 C59 O20 174.5(12) . . . . ?
C75 N11 C59 N12 -3.9(14) . . . . ?
C75 N11 C58 N10 79.3(15) . . . . ?
C72 N8 C56 N9 -79.5(13) . . . . ?
C72 N8 C55 O18 -171.1(10) . . . . ?
C72 N8 C55 N7 7.2(13) . . . . ?
C72 N21 C69 O22 -173.9(11) . . . . ?
C72 N21 C69 N22 9.7(13) . . . . ?
C72 N21 C68 N20 85.6(17) . . . . ?
C66 N18 C65 O24 -15(2) . . . . ?
C66 N18 C65 N17 168.0(11) . . . . ?
C66 N18 C75 N11 86.0(14) . . . . ?
C66 N18 C75 C76 -164.3(11) . . . . ?
C66 N19 C67 O23 2(2) . . . . ?
C66 N19 C67 N20 -178.3(11) . . . . ?
C66 N19 C74 N10 -70.9(16) . . . . ?
C66 N19 C74 C73 176.6(11) . . . . ?
C64 N17 C65 O24 20(2) . . . . ?
C64 N17 C65 N18 -163.2(12) . . . . ?
C64 N17 C76 N12 -88.2(16) . . . . ?
C64 N17 C76 C75 158.6(13) . . . . ?
C64 N16 C77 N13 -85.1(16) 5_588 . . . ?
C64 N16 C77 C78 162.0(11) 5_588 . . . ?
C64 N16 C63 O25 22(2) 5_588 . . . ?
C64 N16 C63 N15 -162.9(11) 5_588 . . . ?
C18 C14 C11 C12 19.8(17) . . . . ?
C18 C14 C11 C10 -163.7(13) . . . . ?
C18 C14 C15 C16 -2.7(18) . . . . ?
C35 N4 C34 C33 3(2) . . . . ?
C16 N2 C17 C18 -2(2) . . . . ?
C58 N10 C57 O19 -10(2) . . . . ?
C58 N10 C57 N9 167.5(11) . . . . ?
C58 N10 C74 N19 83.6(16) . . . . ?
C58 N10 C74 C73 -164.1(11) . . . . ?
C58 N11 C59 O20 3(2) . . . . ?
C58 N11 C59 N12 -175.9(11) . . . . ?
C58 N11 C75 N18 -75.2(15) . . . . ?
C58 N11 C75 C76 175.1(11) . . . . ?
C68 N21 C69 O22 9.0(19) . . . . ?
C68 N21 C69 N22 -167.4(11) . . . . ?
C68 N21 C72 N8 -83.2(17) . . . . ?
C68 N21 C72 C71 164.2(11) . . . . ?
C68 N20 C73 N9 74.8(16) . . . . ?
C68 N20 C73 C74 -171.6(12) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 174.1(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.393 0.250 1055.6 172.8 ?
2 0.000 -0.020 0.750 1055.6 172.7 ?
3 0.188 0.334 0.186 53.4 24.8 ?
4 0.188 0.666 0.686 53.4 28.3 ?
5 0.183 0.139 0.914 9.0 0.0 ?
6 0.183 0.861 0.414 9.0 0.0 ?
7 0.500 -0.163 0.750 1055.6 172.7 ?
8 0.500 -0.293 0.250 1055.6 172.8 ?
9 0.312 0.166 0.814 53.4 26.8 ?
10 0.312 0.834 0.314 53.4 23.3 ?
11 0.317 0.361 0.086 9.0 0.5 ?
12 0.317 0.639 0.586 9.0 0.5 ?
13 0.688 0.166 0.686 53.4 28.3 ?
14 0.688 0.834 0.186 53.4 24.8 ?
15 0.683 0.361 0.414 9.0 0.0 ?
16 0.683 0.639 0.914 9.0 0.0 ?
17 0.812 0.334 0.314 53.4 23.3 ?
18 0.812 0.666 0.814 53.4 26.8 ?
19 0.817 0.139 0.586 9.0 0.5 ?
20 0.817 0.861 0.086 9.0 0.5 ?
