#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569156.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_1569156
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             2022-09-06
_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                 126.860(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.073(3)
_cell_length_b                   17.1624(12)
_cell_length_c                   35.989(2)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.58
_cell_volume                     24746(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      310.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_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            127614
_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         27.583
_diffrn_reflns_theta_min         2.357
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.7680.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.502
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.188
_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         28064
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0813P)²+456.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17982
_reflns_number_total             28064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_310K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        24745(3)
_cod_database_code               1569156
_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
Uanis(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C99(H99), C98(H98), C101(H101), C96(H96), C73(H73),
 C71(H71), C78(H78), C77(H77), C100(H100), C102(H102), C74(H74), C75(H75),
 C72(H72), C76(H76)
3.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C82(H82A,H82B), C44(H44A,H44B), C8(H8A,H8B), C91(H91A,H91B),
 C84(H84A,H84B), C70(H70A,H70B), C88(H88A,H88B), C66(H66A,H66B), C62(H62A,H62B),
  C64(H64A,H64B), C56(H56A,H56B), C60(H60A,H60B), C26(H26A,H26B), C58(H58A,
 H58B), C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C25(H25), C7(H7), C52(H52), C27(H27), C42(H42), C46(H46), C43(H43),
 C49(H49), C53(H53), C54(H54), C31(H31), C4(H4), C21(H21), C28(H28), C9(H9),
 C13(H13), C45(H45), C51(H51), C3(H3), C30(H30), C24(H24), C12(H12), C48(H48),
 C22(H22), C33(H33), C10(H10), C36(H36), C34(H34), C40(H40), C39(H39), C15(H15),
  C35(H35), C17(H17), C18(H18), 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 -0.33008(2) 0.63800(2) 0.65658(2) 0.02956(9) Uani 1 1 d . . . . .
U2 U -0.34330(2) 0.43308(2) 0.70801(2) 0.03070(10) Uani 1 1 d . . . . .
U3 U -0.40918(2) 0.58043(2) 0.63725(2) 0.04725(13) Uani 1 1 d . . . . .
O7 O -0.35633(16) 0.5423(4) 0.6666(3) 0.0399(17) Uani 1 1 d . . . . .
O8 O -0.38738(16) 0.6640(4) 0.6120(3) 0.0421(17) Uani 1 1 d . . . . .
O10 O -0.34096(17) 0.7525(4) 0.6112(2) 0.0401(17) Uani 1 1 d . . . . .
O12 O -0.28191(17) 0.5617(4) 0.7171(3) 0.0406(17) Uani 1 1 d . . . . .
O3 O -0.36059(19) 0.3704(4) 0.6594(3) 0.0486(19) Uani 1 1 d . . . . .
O14 O -0.31309(18) 0.3155(4) 0.7580(3) 0.0427(17) Uani 1 1 d . . . . .
O1 O -0.33147(19) 0.5835(4) 0.6134(2) 0.0422(17) Uani 1 1 d . . . . .
O15 O -0.35951(18) 0.3506(4) 0.7481(3) 0.0451(18) Uani 1 1 d . . . . .
O16 O -0.27609(18) 0.6967(5) 0.6829(3) 0.059(2) Uani 1 1 d . . . . .
H16A H -0.270046 0.679806 0.665943 0.088 Uiso 1 1 d R U . . .
H16B H -0.260036 0.680315 0.710803 0.088 Uiso 1 1 d R U . . .
O13 O -0.29325(18) 0.4370(4) 0.7164(3) 0.0425(17) Uani 1 1 d . . . . .
N35 N -0.1141(2) 1.1013(5) 0.6509(3) 0.045(2) Uani 1 1 d . . . . .
O6 O -0.39437(19) 0.6368(5) 0.6871(3) 0.057(2) Uani 1 1 d . . . . .
O2 O -0.32582(19) 0.6946(4) 0.7009(2) 0.0405(17) Uani 1 1 d . . . . .
O9 O -0.39655(19) 0.4664(5) 0.6815(3) 0.062(2) Uani 1 1 d . . . . .
O4 O -0.3236(2) 0.4886(4) 0.7584(3) 0.0485(19) Uani 1 1 d . . . . .
O5 O -0.4276(2) 0.5246(5) 0.5858(3) 0.070(3) Uani 1 1 d . . . . .
O29 O -0.19996(18) 1.3514(4) 0.3963(3) 0.0481(19) Uani 1 1 d . . . . .
N26 N -0.2950(2) 1.3816(5) 0.3257(3) 0.0388(19) Uani 1 1 d . . . . .
N38 N -0.2000(2) 1.0379(5) 0.4162(3) 0.0378(19) Uani 1 1 d . . . . .
O18 O -0.45134(18) 0.6849(5) 0.5940(3) 0.060(2) Uani 1 1 d . . . . .
O11 O -0.3847(2) 0.7187(5) 0.5413(3) 0.074(3) Uani 1 1 d . . . . .
N28 N -0.2079(2) 1.2218(5) 0.3740(3) 0.0358(18) Uani 1 1 d . . . . .
N3 N -0.1127(2) 0.4091(5) 0.8678(3) 0.040(2) Uani 1 1 d . . . . .
N32 N -0.2882(2) 1.1905(5) 0.3150(3) 0.0368(19) Uani 1 1 d . . . . .
N24 N -0.1513(2) 0.9914(5) 0.6256(3) 0.045(2) Uani 1 1 d . . . . .
C19 C -0.27110(19) 0.4929(5) 0.7284(3) 0.0194(16) Uani 1 1 d . U . . .
C6 C -0.3372(3) 0.9722(7) 0.5670(4) 0.049(3) Uani 1 1 d . . . . .
H6 H -0.320747 1.007189 0.588006 0.059 Uiso 1 1 calc R U . . .
N29 N -0.1623(2) 1.1478(5) 0.4399(3) 0.0375(19) Uani 1 1 d . . . . .
N33 N -0.3331(2) 1.2732(5) 0.2995(3) 0.039(2) Uani 1 1 d . . . . .
N5 N -0.3177(3) 0.0633(5) 0.9122(4) 0.051(2) Uani 1 1 d . . . . .
N1 N -0.3383(2) 1.0886(5) 0.4927(3) 0.040(2) Uani 1 1 d . . . . .
N34 N -0.3674(2) 1.3438(5) 0.3061(3) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.0249(3) 0.4900(9) 1.0969(4) 0.078(4) Uani 1 1 d . . . . .
O28 O -0.2710(2) 1.4800(5) 0.3804(3) 0.057(2) Uani 1 1 d . . . . .
O26 O -0.2235(2) 0.9548(5) 0.4397(3) 0.054(2) Uani 1 1 d . . . . .
O23 O -0.5606(2) 0.9519(6) 0.6125(4) 0.074(3) Uani 1 1 d . . . . .
O30 O -0.1323(2) 1.2344(5) 0.5003(3) 0.060(2) Uani 1 1 d . . . . .
O21 O -0.3904(2) 1.1757(6) 0.6137(4) 0.083(3) Uani 1 1 d . . . . .
O31 O -0.2916(2) 1.0725(4) 0.3425(3) 0.055(2) Uani 1 1 d . . . . .
N27 N -0.2506(2) 1.3018(5) 0.3363(3) 0.0375(19) Uani 1 1 d . . . . .
N8 N -0.4899(2) 0.7095(6) 0.6076(4) 0.060(3) Uani 1 1 d . . . . .
N25 N -0.3272(2) 1.4488(5) 0.3370(3) 0.043(2) Uani 1 1 d . . . . .
N22 N -0.5599(3) 0.7246(7) 0.5071(5) 0.069(3) Uani 1 1 d . . . . .
O32 O -0.3681(2) 1.2087(5) 0.3115(3) 0.063(2) Uani 1 1 d . . . . .
N37 N -0.1678(2) 0.9889(5) 0.4868(3) 0.044(2) Uani 1 1 d . . . . .
O27 O -0.1961(2) 0.9316(5) 0.5596(3) 0.062(2) Uani 1 1 d . . . . .
N14 N -0.4275(2) 1.2757(6) 0.5685(4) 0.063(3) Uani 1 1 d . . . . .
O17 O -0.4639(3) 0.5387(7) 0.6301(4) 0.093(3) Uani 1 1 d . U . . .
H17A H -0.475985 0.578541 0.623559 0.140 Uiso 1 1 d R U . . .
H17B H -0.458185 0.523961 0.656449 0.140 Uiso 1 1 d R U . . .
N6 N -0.2705(3) 0.2433(7) 1.1179(4) 0.060(3) Uani 1 1 d . . . . .
O25 O -0.5302(2) 1.3000(7) 0.5242(4) 0.095(4) Uani 1 1 d . . . . .
O19 O -0.4189(2) 0.8491(5) 0.6876(3) 0.063(2) Uani 1 1 d . . . . .
N36 N -0.1140(3) 1.0864(6) 0.5897(3) 0.050(2) Uani 1 1 d . . . . .
N30 N -0.1324(2) 1.1033(6) 0.5111(3) 0.049(2) Uani 1 1 d . . . . .
N7 N -0.5071(2) 0.6595(6) 0.5404(4) 0.060(3) Uani 1 1 d . . . . .
N23 N -0.1500(2) 0.9736(6) 0.5656(3) 0.047(2) Uani 1 1 d . . . . .
C37 C -0.3350(3) 0.3043(6) 0.7648(3) 0.036(2) Uani 1 1 d . . . . .
C97 C -0.3281(2) 1.3522(5) 0.2911(3) 0.034(2) Uani 1 1 d . . . . .
H97 H -0.334337 1.358201 0.259759 0.040 Uiso 1 1 calc R U . . .
C95 C -0.2347(3) 1.1750(6) 0.3356(4) 0.037(2) Uani 1 1 d . . . . .
H95 H -0.228942 1.157837 0.315148 0.045 Uiso 1 1 calc R U . . .
C99 C -0.1184(3) 1.0185(6) 0.6432(4) 0.042(2) Uani 1 1 d . . . . .
H99 H -0.100756 0.988763 0.670332 0.050 Uiso 1 1 calc R U . . .
C1 C -0.3628(3) 0.7657(6) 0.5682(4) 0.045(3) Uani 1 1 d . . . . .
O20 O -0.3899(2) 1.0503(6) 0.7015(3) 0.069(3) Uani 1 1 d . . . . .
O33 O -0.1041(2) 1.2094(5) 0.6219(3) 0.066(2) Uani 1 1 d . . . . .
N31 N -0.2448(2) 1.1103(5) 0.3498(3) 0.038(2) Uani 1 1 d . . . . .
N15 N -0.4815(3) 1.3317(6) 0.5351(5) 0.073(4) Uani 1 1 d . . . . .
C25 C -0.2160(3) 0.5165(7) 0.7508(4) 0.044(3) Uani 1 1 d . . . . .
H25 H -0.223445 0.564048 0.735379 0.053 Uiso 1 1 calc R U . . .
C20 C -0.2373(2) 0.4713(5) 0.7537(3) 0.029(2) Uani 1 1 d . . . . .
C2 C -0.3618(3) 0.8454(6) 0.5518(4) 0.039(2) Uani 1 1 d . . . . .
C7 C -0.3383(3) 0.8967(6) 0.5807(4) 0.040(2) Uani 1 1 d . . . . .
H7 H -0.321885 0.881718 0.611241 0.048 Uiso 1 1 calc R U . . .
C98 C -0.3506(3) 1.3996(7) 0.2972(4) 0.042(2) Uani 1 1 d . . . . .
H98 H -0.366495 1.430739 0.269476 0.051 Uiso 1 1 calc R U . . .
C90 C -0.2763(3) 1.1200(6) 0.3370(4) 0.039(2) Uani 1 1 d . . . . .
O24 O -0.5342(2) 1.1472(6) 0.6100(4) 0.079(3) Uani 1 1 d . . . . .
C50 C -0.2859(3) 0.1737(7) 1.0379(4) 0.049(3) Uani 1 1 d . . . . .
C29 C -0.0624(3) 0.4367(7) 0.9597(4) 0.044(3) Uani 1 1 d . . . . .
C52 C -0.2936(4) 0.2708(8) 1.0768(5) 0.060(3) Uani 1 1 d . . . . .
H52 H -0.304227 0.316289 1.075595 0.072 Uiso 1 1 calc R U . . .
O22 O -0.5817(2) 0.8376(6) 0.5153(4) 0.085(3) Uani 1 1 d . . . . .
C80 C -0.1580(3) 0.9368(6) 0.5237(4) 0.049(3) Uani 1 1 d . . . . .
H80A H -0.138721 0.907541 0.531515 0.059 Uiso 1 1 calc R U . . .
H80B H -0.176009 0.899849 0.512799 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0930(3) 0.3493(6) 0.8953(4) 0.050(3) Uani 1 1 d . . . . .
H27 H -0.096494 0.299575 0.882789 0.060 Uiso 1 1 calc R U . . .
C38 C -0.3335(3) 0.2322(6) 0.7909(4) 0.040(2) Uani 1 1 d . . . . .
C42 C -0.3084(3) 0.1120(6) 0.8290(5) 0.054(3) Uani 1 1 d . . . . .
H42 H -0.291902 0.074496 0.839238 0.065 Uiso 1 1 calc R U . . .
C46 C -0.3299(3) 0.1202(7) 0.9595(4) 0.052(3) Uani 1 1 d . . . . .
H46 H -0.345742 0.135033 0.963707 0.062 Uiso 1 1 calc R U . . .
C43 C -0.3095(3) 0.1768(7) 0.8057(4) 0.051(3) Uani 1 1 d . . . . .
H43 H -0.293857 0.182973 0.799966 0.061 Uiso 1 1 calc R U . . .
C101 C -0.1674(3) 1.0651(6) 0.4330(4) 0.044(3) Uani 1 1 d . . . . .
H101 H -0.160674 1.044920 0.414256 0.053 Uiso 1 1 calc R U . . .
C96 C -0.2643(2) 1.2297(6) 0.3104(4) 0.036(2) Uani 1 1 d . . . . .
H96 H -0.273237 1.236447 0.277762 0.043 Uiso 1 1 calc R U . . .
C49 C -0.2856(3) 0.0746(7) 0.9447(5) 0.052(3) Uani 1 1 d . . . . .
H49 H -0.270587 0.058819 0.939134 0.062 Uiso 1 1 calc R U . . .
C53 C -0.2532(3) 0.1796(9) 1.1195(5) 0.068(4) Uani 1 1 d . . . . .
H53 H -0.236010 0.159097 1.148183 0.082 Uiso 1 1 calc R U . . .
C54 C -0.2607(3) 0.1464(8) 1.0806(4) 0.057(3) Uani 1 1 d . . . . .
H54 H -0.248411 0.103593 1.082913 0.068 Uiso 1 1 calc R U . . .
C83 C -0.2959(3) 1.4426(6) 0.3504(4) 0.041(2) Uani 1 1 d . . . . .
C31 C -0.1090(3) 0.4808(6) 0.8850(4) 0.051(3) Uani 1 1 d . . . . .
H31 H -0.122958 0.521191 0.865956 0.061 Uiso 1 1 calc R U . . .
C4 C -0.3867(3) 0.9413(7) 0.4903(4) 0.046(3) Uani 1 1 d . . . . .
H4 H -0.403376 0.955654 0.459777 0.056 Uiso 1 1 calc R U . . .
C82 C -0.1618(3) 0.9792(6) 0.6542(4) 0.048(3) Uani 1 1 d . . . . .
H82A H -0.143421 0.957191 0.683598 0.057 Uiso 1 1 calc R U . . .
H82B H -0.179944 0.941857 0.639280 0.057 Uiso 1 1 calc R U . . .
C21 C -0.2253(2) 0.4013(6) 0.7792(3) 0.037(2) Uani 1 1 d . . . . .
H21 H -0.239348 0.369545 0.781450 0.044 Uiso 1 1 calc R U . . .
C85 C -0.2184(3) 1.2964(6) 0.3712(3) 0.035(2) Uani 1 1 d . . . . .
C28 C -0.0680(3) 0.3618(7) 0.9413(4) 0.055(3) Uani 1 1 d . . . . .
H28 H -0.054667 0.320515 0.960225 0.066 Uiso 1 1 calc R U . . .
C55 C -0.4799(3) 0.6852(6) 0.5823(5) 0.056(3) Uani 1 1 d . . . . .
C9 C -0.3496(3) 1.1220(8) 0.4527(5) 0.061(4) Uani 1 1 d . . . . .
H9 H -0.372249 1.133264 0.432061 0.073 Uiso 1 1 calc R U . . .
C47 C -0.2967(3) 0.1347(7) 0.9944(4) 0.048(3) Uani 1 1 d . . . . .
C79 C -0.1996(3) 0.9899(6) 0.4470(4) 0.039(2) Uani 1 1 d . . . . .
C11 C -0.2955(3) 1.1265(6) 0.4709(4) 0.049(3) Uani 1 1 d . . . . .
C81 C -0.1691(3) 0.9634(7) 0.5809(4) 0.046(3) Uani 1 1 d . . . . .
C44 C -0.3301(4) 0.0346(7) 0.8648(4) 0.058(3) Uani 1 1 d . . . . .
H44A H -0.314800 -0.003834 0.867504 0.069 Uiso 1 1 calc R U . . .
H44B H -0.351859 0.010428 0.849392 0.069 Uiso 1 1 calc R U . . .
C8 C -0.3625(3) 1.0754(6) 0.5042(4) 0.044(3) Uani 1 1 d . . . . .
H8A H -0.357503 1.112028 0.528142 0.053 Uiso 1 1 calc R U . . .
H8B H -0.384963 1.086463 0.476764 0.053 Uiso 1 1 calc R U . . .
C13 C -0.3069(3) 1.0709(7) 0.5219(5) 0.050(3) Uani 1 1 d . . . . .
H13 H -0.299383 1.045988 0.549562 0.060 Uiso 1 1 calc R U . . .
C87 C -0.1428(3) 1.1695(6) 0.4846(4) 0.044(3) Uani 1 1 d . . . . .
C92 C -0.3573(3) 1.2688(7) 0.3062(4) 0.045(3) Uani 1 1 d . . . . .
C45 C -0.3403(3) 0.0846(7) 0.9187(4) 0.054(3) Uani 1 1 d . . . . .
H45 H -0.362837 0.075350 0.895787 0.065 Uiso 1 1 calc R U . . .
C51 C -0.3035(3) 0.2398(7) 1.0363(5) 0.056(3) Uani 1 1 d . . . . .
H51 H -0.321262 0.260844 1.008126 0.067 Uiso 1 1 calc R U . . .
C3 C -0.3867(3) 0.8684(7) 0.5057(4) 0.046(3) Uani 1 1 d . . . . .
H3 H -0.403405 0.833362 0.485284 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0842(3) 0.4934(7) 0.9314(4) 0.056(3) Uani 1 1 d . . . . .
H30 H -0.082314 0.542381 0.943743 0.067 Uiso 1 1 calc R U . . .
C91 C -0.3238(3) 1.2075(6) 0.2853(4) 0.041(2) Uani 1 1 d . . . . .
H91A H -0.330917 1.216398 0.253955 0.050 Uiso 1 1 calc R U . . .
H91B H -0.335673 1.162124 0.284541 0.050 Uiso 1 1 calc R U . . .
C24 C -0.1837(3) 0.4925(7) 0.7706(4) 0.049(3) Uani 1 1 d . . . . .
H24 H -0.170050 0.522100 0.766491 0.059 Uiso 1 1 calc R U . . .
C12 C -0.2845(3) 1.0887(7) 0.5124(4) 0.047(3) Uani 1 1 d . . . . .
H12 H -0.262097 1.075485 0.533711 0.057 Uiso 1 1 calc R U . . .
N16 N -0.4785(3) 1.2790(6) 0.5935(4) 0.065(3) Uani 1 1 d . . . . .
C63 C -0.5002(3) 1.3044(9) 0.5487(6) 0.070(4) Uani 1 1 d . . . . .
C94 C -0.1099(3) 1.1397(8) 0.6215(5) 0.053(3) Uani 1 1 d . . . . .
C41 C -0.3324(3) 0.1027(6) 0.8374(4) 0.047(3) Uani 1 1 d . . . . .
C73 C -0.4913(3) 0.8276(9) 0.6802(5) 0.065(4) Uani 1 1 d . . . . .
H73 H -0.491147 0.788273 0.700102 0.078 Uiso 1 1 calc R U . . .
C61 C -0.4104(3) 1.2250(7) 0.6056(5) 0.059(3) Uani 1 1 d . . . . .
C71 C -0.5372(3) 0.6646(8) 0.5378(5) 0.065(4) Uani 1 1 d . . . . .
H71 H -0.548374 0.614054 0.530392 0.078 Uiso 1 1 calc R U . . .
C59 C -0.4124(3) 1.0821(8) 0.7008(4) 0.055(3) Uani 1 1 d . . . . .
C78 C -0.4468(3) 1.3324(7) 0.5726(6) 0.071(4) Uani 1 1 d . . . . .
H78 H -0.437357 1.384820 0.578010 0.085 Uiso 1 1 calc R U . . .
C48 C -0.2734(3) 0.1091(7) 0.9869(5) 0.055(3) Uani 1 1 d . . . . .
H48 H -0.250609 0.115313 1.009634 0.066 Uiso 1 1 calc R U . . .
C22 C -0.1925(3) 0.3808(6) 0.8007(4) 0.040(2) Uani 1 1 d . . . . .
H22 H -0.184272 0.335919 0.818814 0.048 Uiso 1 1 calc R U . . .
C77 C -0.4445(3) 1.3031(7) 0.6144(5) 0.067(4) Uani 1 1 d . . . . .
H77 H -0.437205 1.344136 0.637606 0.081 Uiso 1 1 calc R U . . .
C84 C -0.2686(3) 1.3749(5) 0.3196(4) 0.039(2) Uani 1 1 d . . . . .
H84A H -0.278453 1.380298 0.286924 0.046 Uiso 1 1 calc R U . . .
H84B H -0.252869 1.417304 0.336075 0.046 Uiso 1 1 calc R U . . .
C70 C -0.4154(3) 1.2862(9) 0.5419(6) 0.090(6) Uani 1 1 d . . . . .
H70A H -0.397239 1.249836 0.552769 0.107 Uiso 1 1 calc R U . . .
H70B H -0.406316 1.338470 0.547257 0.107 Uiso 1 1 calc R U . . .
C100 C -0.1181(3) 1.0078(7) 0.6004(4) 0.051(3) Uani 1 1 d . . . . .
H100 H -0.099717 0.973913 0.607819 0.061 Uiso 1 1 calc R U . . .
C102 C -0.1454(3) 1.0307(6) 0.4832(4) 0.043(2) Uani 1 1 d . . . . .
H102 H -0.127417 0.997643 0.488634 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0043(3) 0.4090(8) 1.0304(5) 0.064(4) Uani 1 1 d . . . . .
H33 H -0.003729 0.365343 1.015564 0.077 Uiso 1 1 calc R U . . .
C74 C -0.4779(3) 0.9055(9) 0.7055(5) 0.062(4) Uani 1 1 d . . . . .
H74 H -0.471858 0.902839 0.736937 0.075 Uiso 1 1 calc R U . . .
C57 C -0.4429(3) 0.8590(8) 0.6875(5) 0.055(3) Uani 1 1 d . . . . .
C88 C -0.1048(3) 1.1038(8) 0.5599(4) 0.052(3) Uani 1 1 d . . . . .
H88A H -0.088345 1.065915 0.565503 0.062 Uiso 1 1 calc R U . . .
H88B H -0.094298 1.154698 0.568066 0.062 Uiso 1 1 calc R U . . .
C66 C -0.5047(4) 1.0411(11) 0.6882(6) 0.084(5) Uani 1 1 d . . . . .
H66A H -0.527588 1.058721 0.672107 0.100 Uiso 1 1 calc R U . . .
H66B H -0.493881 1.045056 0.721235 0.100 Uiso 1 1 calc R U . . .
C69 C -0.5633(3) 0.7795(9) 0.5320(6) 0.070(4) Uani 1 1 d . . . . .
C10 C -0.3292(4) 1.1408(9) 0.4404(5) 0.070(4) Uani 1 1 d . . . . .
H10 H -0.338138 1.163120 0.411647 0.085 Uiso 1 1 calc R U . . .
C65 C -0.5042(4) 1.1453(10) 0.6420(6) 0.072(4) Uani 1 1 d . . . . .
C62 C -0.5046(3) 0.6234(8) 0.5055(6) 0.082(5) Uani 1 1 d . . . . .
H62A H -0.481217 0.614022 0.519493 0.099 Uiso 1 1 calc R U . . .
H62B H -0.515734 0.573247 0.496837 0.099 Uiso 1 1 calc R U . . .
C36 C -0.0325(3) 0.5182(9) 1.0312(5) 0.072(4) Uani 1 1 d . . . . .
H36 H -0.051288 0.549538 1.018638 0.086 Uiso 1 1 calc R U . . .
C64 C -0.4907(4) 1.2694(10) 0.6227(6) 0.091(5) Uani 1 1 d . . . . .
H64A H -0.481795 1.310973 0.645411 0.109 Uiso 1 1 calc R U . . .
H64B H -0.514875 1.273012 0.602986 0.109 Uiso 1 1 calc R U . . .
C75 C -0.4529(3) 1.1083(9) 0.7110(5) 0.066(4) Uani 1 1 d . . . . .
H75 H -0.447508 1.120070 0.741466 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0234(3) 0.4284(10) 1.0746(5) 0.077(4) Uani 1 1 d . . . . .
H34 H 0.041907 0.395629 1.089135 0.093 Uiso 1 1 calc R U . . .
C40 C -0.3561(4) 0.1589(9) 0.8219(5) 0.070(4) Uani 1 1 d . . . . .
H40 H -0.372266 0.153018 0.826710 0.084 Uiso 1 1 calc R U . . .
C39 C -0.3567(3) 0.2241(8) 0.7992(4) 0.060(4) Uani 1 1 d . . . . .
H39 H -0.372717 0.262514 0.789658 0.072 Uiso 1 1 calc R U . . .
C56 C -0.4664(3) 0.7281(8) 0.6574(5) 0.065(4) Uani 1 1 d . . . . .
H56A H -0.470303 0.692413 0.674562 0.078 Uiso 1 1 calc R U . . .
H56B H -0.443835 0.719400 0.667361 0.078 Uiso 1 1 calc R U . . .
C14 C -0.2710(4) 1.1529(8) 0.4634(5) 0.060(4) Uani 1 1 d . . . . .
C67 C -0.5328(4) 0.9200(9) 0.6405(5) 0.064(4) Uani 1 1 d . . . . .
C60 C -0.4039(3) 1.2118(9) 0.6786(6) 0.079(5) Uani 1 1 d . . . . .
H60A H -0.398549 1.255682 0.699010 0.095 Uiso 1 1 calc R U . . .
H60B H -0.383086 1.188408 0.688098 0.095 Uiso 1 1 calc R U . . .
C26 C -0.1366(3) 0.3952(7) 0.8173(4) 0.050(3) Uani 1 1 d . . . . .
H26A H -0.137686 0.339646 0.811442 0.060 Uiso 1 1 calc R U . . .
H26B H -0.128413 0.420505 0.801812 0.060 Uiso 1 1 calc R U . . .
C15 C -0.2800(4) 1.2122(9) 0.4308(5) 0.069(4) Uani 1 1 d . . . . .
H15 H -0.301392 1.233383 0.412316 0.083 Uiso 1 1 calc R U . . .
C72 C -0.5247(3) 0.6917(9) 0.5849(6) 0.082(5) Uani 1 1 d . . . . .
H72 H -0.527016 0.650404 0.601558 0.099 Uiso 1 1 calc R U . . .
C35 C -0.0024(4) 0.5346(10) 1.0750(6) 0.086(5) Uani 1 1 d . . . . .
H35 H -0.001405 0.580087 1.089855 0.103 Uiso 1 1 calc R U . . .
C17 C -0.2173(5) 1.1567(11) 0.4809(8) 0.103(7) Uani 1 1 d . . . . .
H17 H -0.195913 1.135790 0.498184 0.123 Uiso 1 1 calc R U . . .
C58 C -0.4232(4) 0.9752(10) 0.7353(5) 0.075(4) Uani 1 1 d . . . . .
H58A H -0.402310 0.955838 0.742633 0.090 Uiso 1 1 calc R U . . .
H58B H -0.420552 0.979806 0.764173 0.090 Uiso 1 1 calc R U . . .
C18 C -0.2400(4) 1.1255(10) 0.4871(6) 0.082(5) Uani 1 1 d . . . . .
H18 H -0.233395 1.084938 0.508124 0.099 Uiso 1 1 calc R U . . .
N13 N -0.4211(3) 1.2399(6) 0.6325(4) 0.067(3) Uani 1 1 d . . . . .
N12 N -0.4225(3) 1.1551(7) 0.6846(4) 0.067(3) Uani 1 1 d . . . . .
N17 N -0.4805(3) 1.1949(7) 0.6462(4) 0.073(3) Uani 1 1 d . . . . .
N11 N -0.4295(3) 1.0505(7) 0.7149(4) 0.065(3) Uani 1 1 d . . . . .
N18 N -0.4885(3) 1.0912(8) 0.6768(4) 0.072(3) Uani 1 1 d . . . . .
N10 N -0.4487(3) 0.9203(7) 0.7064(4) 0.062(3) Uani 1 1 d . . . . .
N20 N -0.5250(3) 0.8450(7) 0.6406(4) 0.065(3) Uani 1 1 d . . . . .
N19 N -0.5052(3) 0.9589(7) 0.6765(4) 0.066(3) Uani 1 1 d . . . . .
N9 N -0.4688(2) 0.8062(7) 0.6691(4) 0.061(3) Uani 1 1 d . . . . .
N21 N -0.5454(3) 0.7572(7) 0.5771(5) 0.073(4) Uani 1 1 d . . . . .
C76 C -0.4473(3) 1.1801(9) 0.6906(5) 0.073(4) Uani 1 1 d . . . . .
H76 H -0.439546 1.225074 0.711453 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2541(6) 1.2374(9) 0.4284(6) 0.085(6) Uani 1 1 d . . . . .
H16 H -0.259668 1.276138 0.406765 0.101 Uiso 1 1 calc R U . . .
C23 C -0.1717(2) 0.4249(6) 0.7963(4) 0.037(2) Uani 1 1 d . . . . .
C32 C -0.0331(3) 0.4542(7) 1.0079(4) 0.044(3) Uani 1 1 d . . . . .
C89 C -0.2276(3) 1.0373(6) 0.3669(4) 0.045(3) Uani 1 1 d . . . . .
H89A H -0.219199 1.023244 0.349540 0.054 Uiso 1 1 calc R U . . .
H89B H -0.243461 0.997547 0.361134 0.054 Uiso 1 1 calc R U . . .
C86 C -0.1724(2) 1.2010(7) 0.4021(4) 0.045(3) Uani 1 1 d . . . . .
H86A H -0.167720 1.177189 0.382152 0.054 Uiso 1 1 calc R U . . .
H86B H -0.159234 1.248213 0.414892 0.054 Uiso 1 1 calc R U . . .
C93 C -0.3948(3) 1.3621(7) 0.3066(4) 0.049(3) Uani 1 1 d . . . . .
H93A H -0.407014 1.314519 0.301599 0.059 Uiso 1 1 calc R U . . .
H93B H -0.409740 1.396699 0.280728 0.059 Uiso 1 1 calc R U . . .
C5 C -0.3618(3) 0.9937(6) 0.5206(4) 0.037(2) Uani 1 1 d . . . . .
C68 C -0.5484(4) 0.7903(10) 0.6111(7) 0.088(5) Uani 1 1 d . . . . .
H68A H -0.570314 0.813981 0.594823 0.106 Uiso 1 1 calc R U . . .
H68B H -0.547513 0.748094 0.629771 0.106 Uiso 1 1 calc R U . . .
N2 N -0.2241(5) 1.2130(10) 0.4525(7) 0.098(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 35.14(16) . . ?
O7 U1 O8 70.0(2) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 80.0(2) . . ?
O7 U1 O16 147.0(2) . . ?
O8 U1 U3 36.20(17) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 142.3(3) . . ?
O10 U1 U3 107.99(17) . . ?
O10 U1 O12 138.2(2) . . ?
O10 U1 O16 71.2(2) . . ?
O12 U1 U3 113.25(16) . . ?
O12 U1 O16 67.1(2) . . ?
O1 U1 U3 102.6(2) . . ?
O1 U1 O7 92.1(3) . . ?
O1 U1 O8 96.4(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O12 89.9(3) . . ?
O1 U1 O16 90.5(3) . . ?
O16 U1 U3 166.9(2) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O7 91.2(3) . . ?
O2 U1 O8 87.1(3) . . ?
O2 U1 O10 91.1(3) . . ?
O2 U1 O12 88.3(3) . . ?
O2 U1 O1 175.9(3) . . ?
O2 U1 O16 85.3(3) . . ?
O7 U2 U3 35.34(16) . . ?
O7 U2 O14 163.6(2) . . ?
O7 U2 O15 143.1(2) . . ?
O7 U2 O13 85.6(2) . . ?
O7 U2 O9 73.3(2) . . ?
O7 U2 C37 169.0(3) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.4(3) . . ?
O3 U2 O14 87.0(3) . . ?
O3 U2 O15 95.2(3) . . ?
O3 U2 O13 89.8(3) . . ?
O3 U2 O9 89.0(4) . . ?
O3 U2 C37 90.7(3) . . ?
O14 U2 U3 161.06(16) . . ?
O14 U2 C37 26.4(2) . . ?
O15 U2 U3 108.84(16) . . ?
O15 U2 O14 52.6(2) . . ?
O15 U2 C37 26.2(2) . . ?
O13 U2 U3 120.86(18) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.2(3) . . ?
O9 U2 U3 37.94(19) . . ?
O9 U2 O14 123.1(2) . . ?
O9 U2 O15 71.4(3) . . ?
O9 U2 O13 158.7(3) . . ?
O9 U2 C37 97.1(3) . . ?
O4 U2 U3 93.2(3) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O3 175.1(4) . . ?
O4 U2 O14 88.4(3) . . ?
O4 U2 O15 83.4(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O9 95.0(4) . . ?
O4 U2 C37 86.0(3) . . ?
C37 U2 U3 134.9(2) . . ?
U2 U3 U1 69.098(11) . . ?
O7 U3 U1 34.89(16) . . ?
O7 U3 U2 34.56(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O9 71.5(2) . . ?
O7 U3 O18 144.4(2) . . ?
O7 U3 O17 143.2(3) . . ?
O8 U3 U1 37.06(16) . . ?
O8 U3 U2 105.09(16) . . ?
O8 U3 O9 142.0(2) . . ?
O8 U3 O18 74.2(2) . . ?
O8 U3 O17 145.9(3) . . ?
O6 U3 U1 85.0(3) . . ?
O6 U3 U2 91.0(2) . . ?
O6 U3 O7 91.3(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O9 89.4(4) . . ?
O6 U3 O5 175.1(4) . . ?
O6 U3 O18 85.5(3) . . ?
O6 U3 O17 91.5(4) . . ?
O9 U3 U1 105.67(18) . . ?
O9 U3 U2 36.90(18) . . ?
O9 U3 O18 143.8(3) . . ?
O9 U3 O17 71.9(3) . . ?
O5 U3 U1 99.5(3) . . ?
O5 U3 U2 92.3(3) . . ?
O5 U3 O7 93.4(4) . . ?
O5 U3 O8 89.7(4) . . ?
O5 U3 O9 91.0(4) . . ?
O5 U3 O18 91.2(3) . . ?
O5 U3 O17 84.0(4) . . ?
O18 U3 U1 109.56(17) . . ?
O18 U3 U2 176.4(2) . . ?
O18 U3 O17 72.5(3) . . ?
O17 U3 U1 175.8(2) . . ?
O17 U3 U2 108.7(2) . . ?
U1 O7 U3 110.0(3) . . ?
U2 O7 U1 138.6(3) . . ?
U2 O7 U3 110.1(3) . . ?
U3 O8 U1 106.7(3) . . ?
C1 O10 U1 130.8(7) . . ?
C19 O12 U1 142.4(6) . . ?
C37 O14 U2 92.4(6) . . ?
C37 O15 U2 94.2(6) . . ?
U1 O16 H16A 110.6 . . ?
U1 O16 H16B 110.3 . . ?
H16A O16 H16B 103.3 . . ?
C19 O13 U2 133.3(6) . . ?
C99 N35 C93 122.8(9) . 7_476 ?
C94 N35 C99 113.9(9) . . ?
C94 N35 C93 121.0(10) . 7_476 ?
U2 O9 U3 105.2(3) . . ?
C97 N26 C84 121.2(8) . . ?
C83 N26 C97 110.6(9) . . ?
C83 N26 C84 122.1(9) . . ?
C101 N38 C89 121.7(9) . . ?
C79 N38 C101 113.3(9) . . ?
C79 N38 C89 121.5(9) . . ?
C55 O18 U3 126.6(7) . . ?
C95 N28 C86 124.4(8) . . ?
C85 N28 C95 110.5(8) . . ?
C85 N28 C86 122.3(9) . . ?
C27 N3 C26 118.2(9) . . ?
C31 N3 C27 121.4(10) . . ?
C31 N3 C26 120.2(9) . . ?
C90 N32 C96 111.6(8) . . ?
C90 N32 C91 121.2(8) . . ?
C91 N32 C96 123.3(8) . . ?
C82 N24 C99 123.3(9) . . ?
C81 N24 C99 113.2(9) . . ?
C81 N24 C82 122.3(9) . . ?
O12 C19 O13 117.2(7) . . ?
O12 C19 C20 124.9(8) . . ?
O13 C19 C20 117.8(8) . . ?
C7 C6 H6 120.9 . . ?
C7 C6 C5 118.1(11) . . ?
C5 C6 H6 120.9 . . ?
C101 N29 C86 122.2(9) . . ?
C87 N29 C101 114.0(9) . . ?
C87 N29 C86 123.0(9) . . ?
C92 N33 C97 111.6(9) . . ?
C92 N33 C91 122.0(9) . . ?
C91 N33 C97 122.4(8) . . ?
C49 N5 C44 120.6(10) . . ?
C49 N5 C45 120.9(11) . . ?
C45 N5 C44 118.2(11) . . ?
C9 N1 C8 118.1(9) . . ?
C13 N1 C9 120.4(10) . . ?
C13 N1 C8 121.4(9) . . ?
C92 N34 C98 111.2(9) . . ?
C92 N34 C93 124.0(9) . . ?
C93 N34 C98 123.8(10) . . ?
C34 N4 C35 116.2(13) . . ?
C85 N27 C96 112.7(8) . . ?
C85 N27 C84 123.5(8) . . ?
C84 N27 C96 122.5(8) . . ?
C55 N8 C56 122.9(10) . . ?
C55 N8 C72 111.3(13) . . ?
C72 N8 C56 123.1(12) . . ?
C98 N25 C82 121.0(9) . 7_476 ?
C83 N25 C98 112.6(9) . . ?
C83 N25 C82 120.1(9) . 7_476 ?
C70 N22 C71 123.5(13) 5_476 . ?
C69 N22 C71 109.8(13) . . ?
C69 N22 C70 122.5(12) . 5_476 ?
C79 N37 C80 121.1(10) . . ?
C79 N37 C102 113.3(9) . . ?
C102 N37 C80 124.3(10) . . ?
C61 N14 C78 113.1(13) . . ?
C61 N14 C70 117.6(11) . . ?
C70 N14 C78 124.6(12) . . ?
U3 O17 H17A 109.3 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.5 . . ?
C52 N6 C53 116.5(11) . . ?
C94 N36 C100 111.6(9) . . ?
C94 N36 C88 122.1(10) . . ?
C88 N36 C100 123.6(10) . . ?
C87 N30 C102 113.4(9) . . ?
C87 N30 C88 122.0(10) . . ?
C88 N30 C102 122.6(10) . . ?
C55 N7 C71 111.0(12) . . ?
C55 N7 C62 122.8(11) . . ?
C71 N7 C62 125.8(11) . . ?
C81 N23 C80 122.4(10) . . ?
C81 N23 C100 112.3(9) . . ?
C100 N23 C80 123.6(10) . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 C38 120.5(9) . . ?
O15 C37 U2 59.6(5) . . ?
O15 C37 O14 120.8(9) . . ?
O15 C37 C38 118.6(9) . . ?
C38 C37 U2 174.6(7) . . ?
N26 C97 H97 111.3 . . ?
N26 C97 C98 105.1(8) . . ?
N33 C97 N26 113.6(8) . . ?
N33 C97 H97 111.3 . . ?
N33 C97 C98 103.9(8) . . ?
C98 C97 H97 111.3 . . ?
N28 C95 H95 111.0 . . ?
N28 C95 C96 103.9(8) . . ?
N31 C95 N28 114.1(8) . . ?
N31 C95 H95 111.0 . . ?
N31 C95 C96 105.4(8) . . ?
C96 C95 H95 111.0 . . ?
N35 C99 N24 114.0(9) . . ?
N35 C99 H99 112.4 . . ?
N35 C99 C100 102.3(9) . . ?
N24 C99 H99 112.4 . . ?
N24 C99 C100 102.4(8) . . ?
C100 C99 H99 112.4 . . ?
O10 C1 C2 115.7(10) . . ?
O11 C1 O10 123.5(10) . . ?
O11 C1 C2 120.7(10) . . ?
C90 N31 C95 111.7(9) . . ?
C90 N31 C89 121.7(8) . . ?
C89 N31 C95 125.5(9) . . ?
C63 N15 C78 111.8(13) . . ?
C63 N15 C62 122.4(12) . 5_476 ?
C62 N15 C78 122.6(13) 5_476 . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.0(10) . . ?
C24 C25 H25 119.5 . . ?
C25 C20 C19 119.2(8) . . ?
C25 C20 C21 119.1(8) . . ?
C21 C20 C19 121.5(8) . . ?
C7 C2 C1 121.1(10) . . ?
C7 C2 C3 118.5(10) . . ?
C3 C2 C1 120.3(10) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 C6 122.6(10) . . ?
C2 C7 H7 118.7 . . ?
N34 C98 N25 113.6(9) . . ?
N34 C98 C97 105.2(9) . . ?
N34 C98 H98 111.5 . . ?
N25 C98 C97 103.0(8) . . ?
N25 C98 H98 111.5 . . ?
C97 C98 H98 111.5 . . ?
O31 C90 N32 126.2(10) . . ?
O31 C90 N31 125.3(10) . . ?
N31 C90 N32 108.5(8) . . ?
C54 C50 C47 123.0(11) . . ?
C54 C50 C51 117.1(12) . . ?
C51 C50 C47 119.8(11) . . ?
C28 C29 C32 121.1(10) . . ?
C30 C29 C28 117.5(10) . . ?
C30 C29 C32 121.3(11) . . ?
N6 C52 H52 117.0 . . ?
N6 C52 C51 126.1(13) . . ?
C51 C52 H52 117.0 . . ?
N37 C80 N23 115.0(9) . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
N3 C27 H27 120.0 . . ?
N3 C27 C28 120.1(10) . . ?
C28 C27 H27 120.0 . . ?
C43 C38 C37 121.0(10) . . ?
C43 C38 C39 120.3(10) . . ?
C39 C38 C37 118.6(10) . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.5(10) . . ?
C41 C42 H42 120.3 . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.1(11) . . ?
C38 C43 C42 120.6(11) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
N38 C101 N29 115.8(9) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 101.5(9) . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 104.1(8) . . ?
C102 C101 H101 111.6 . . ?
N32 C96 C95 102.8(8) . . ?
N32 C96 H96 111.8 . . ?
N27 C96 N32 114.8(8) . . ?
N27 C96 C95 103.3(8) . . ?
N27 C96 H96 111.8 . . ?
C95 C96 H96 111.8 . . ?
N5 C49 H49 118.7 . . ?
N5 C49 C48 122.6(10) . . ?
C48 C49 H49 118.7 . . ?
N6 C53 H53 119.3 . . ?
C54 C53 N6 121.3(13) . . ?
C54 C53 H53 119.3 . . ?
C50 C54 H54 119.2 . . ?
C53 C54 C50 121.6(12) . . ?
C53 C54 H54 119.2 . . ?
O28 C83 N26 123.2(10) . . ?
O28 C83 N25 128.6(11) . . ?
N25 C83 N26 108.1(9) . . ?
N3 C31 H31 120.7 . . ?
N3 C31 C30 118.6(10) . . ?
C30 C31 H31 120.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(10) . . ?
C5 C4 H4 120.2 . . ?
N24 C82 N25 112.5(9) . 7_476 ?
N24 C82 H82A 109.1 . . ?
N24 C82 H82B 109.1 . . ?
N25 C82 H82A 109.1 7_476 . ?
N25 C82 H82B 109.1 7_476 . ?
H82A C82 H82B 107.8 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.9(9) . . ?
C22 C21 H21 120.6 . . ?
O29 C85 N28 124.7(10) . . ?
O29 C85 N27 125.8(9) . . ?
N27 C85 N28 109.4(9) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(10) . . ?
C27 C28 H28 120.1 . . ?
O18 C55 N8 127.0(13) . . ?
O18 C55 N7 124.2(14) . . ?
N8 C55 N7 108.8(11) . . ?
N1 C9 H9 118.8 . . ?
N1 C9 C10 122.5(12) . . ?
C10 C9 H9 118.8 . . ?
C46 C47 C50 121.5(11) . . ?
C46 C47 C48 116.8(11) . . ?
C48 C47 C50 121.7(12) . . ?
O26 C79 N38 126.0(10) . . ?
O26 C79 N37 126.9(11) . . ?
N37 C79 N38 107.1(9) . . ?
C12 C11 C14 120.0(12) . . ?
C10 C11 C12 116.2(11) . . ?
C10 C11 C14 123.7(12) . . ?
O27 C81 N24 126.1(11) . . ?
O27 C81 N23 125.9(11) . . ?
N23 C81 N24 108.0(9) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 N5 107.9(9) . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.1(8) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
N1 C13 H13 119.6 . . ?
N1 C13 C12 120.9(11) . . ?
C12 C13 H13 119.6 . . ?
N29 C87 N30 107.8(9) . . ?
O30 C87 N29 127.7(11) . . ?
O30 C87 N30 124.0(11) . . ?
N33 C92 N34 107.8(9) . . ?
O32 C92 N33 126.0(11) . . ?
O32 C92 N34 126.1(11) . . ?
N5 C45 C46 119.5(12) . . ?
N5 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.3(13) . . ?
C52 C51 H51 121.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(11) . . ?
C4 C3 H3 119.4 . . ?
C29 C30 C31 122.3(11) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
N32 C91 H91A 108.6 . . ?
N32 C91 H91B 108.6 . . ?
N33 C91 N32 114.5(8) . . ?
N33 C91 H91A 108.6 . . ?
N33 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(11) . . ?
C13 C12 H12 119.9 . . ?
C63 N16 C77 112.1(12) . . ?
C63 N16 C64 119.4(12) . . ?
C77 N16 C64 120.7(13) . . ?
O25 C63 N15 125.5(16) . . ?
O25 C63 N16 126.9(16) . . ?
N16 C63 N15 107.5(11) . . ?
N35 C94 N36 108.0(10) . . ?
O33 C94 N35 127.3(12) . . ?
O33 C94 N36 124.7(11) . . ?
C42 C41 C44 119.5(10) . . ?
C40 C41 C42 118.4(10) . . ?
C40 C41 C44 122.1(11) . . ?
C74 C73 H73 111.0 . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 104.0(11) . . ?
N20 C73 N9 115.0(11) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.4(10) . . ?
O21 C61 N14 128.4(15) . . ?
O21 C61 N13 125.1(14) . . ?
N14 C61 N13 106.5(11) . . ?
N22 C71 N7 114.0(12) . . ?
N22 C71 H71 111.5 . . ?
N22 C71 C72 104.4(12) . . ?
N7 C71 H71 111.5 . . ?
N7 C71 C72 103.6(11) . . ?
C72 C71 H71 111.5 . . ?
O20 C59 N12 121.4(13) . . ?
O20 C59 N11 126.3(13) . . ?
N11 C59 N12 112.3(13) . . ?
N14 C78 H78 111.5 . . ?
N14 C78 C77 102.8(11) . . ?
N15 C78 N14 114.2(12) . . ?
N15 C78 H78 111.5 . . ?
N15 C78 C77 105.0(12) . . ?
C77 C78 H78 111.5 . . ?
C49 C48 C47 118.0(12) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(9) . . ?
C23 C22 H22 119.1 . . ?
N16 C77 C78 102.3(11) . . ?
N16 C77 H77 111.8 . . ?
C78 C77 H77 111.8 . . ?
N13 C77 N16 114.0(10) . . ?
N13 C77 C78 104.7(12) . . ?
N13 C77 H77 111.8 . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.4(8) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N22 C70 H70A 108.7 5_476 . ?
N22 C70 H70B 108.7 5_476 . ?
N14 C70 N22 114.1(11) . 5_476 ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N36 C100 C99 103.9(9) . . ?
N36 C100 H100 111.4 . . ?
N23 C100 N36 114.1(10) . . ?
N23 C100 C99 104.0(9) . . ?
N23 C100 H100 111.4 . . ?
C99 C100 H100 111.4 . . ?
N37 C102 N30 114.9(9) . . ?
N37 C102 C101 104.5(9) . . ?
N37 C102 H102 112.0 . . ?
N30 C102 C101 100.6(8) . . ?
N30 C102 H102 112.0 . . ?
C101 C102 H102 112.0 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.5(14) . . ?
C32 C33 H33 119.7 . . ?
C73 C74 H74 111.6 . . ?
N10 C74 C73 103.9(11) . . ?
N10 C74 H74 111.6 . . ?
N19 C74 C73 103.7(11) . . ?
N19 C74 H74 111.6 . . ?
N19 C74 N10 113.7(11) . . ?
O19 C57 N10 127.7(13) . . ?
O19 C57 N9 123.6(13) . . ?
N10 C57 N9 108.7(11) . . ?
N36 C88 N30 114.1(9) . . ?
N36 C88 H88A 108.7 . . ?
N36 C88 H88B 108.7 . . ?
N30 C88 H88A 108.7 . . ?
N30 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
H66A C66 H66B 107.6 . . ?
N18 C66 H66A 108.6 . . ?
N18 C66 H66B 108.6 . . ?
N18 C66 N19 114.7(12) . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
O22 C69 N22 125.3(16) . . ?
O22 C69 N21 124.9(16) . . ?
N21 C69 N22 109.6(13) . . ?
C9 C10 C11 119.7(12) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
O24 C65 N17 124.9(16) . . ?
O24 C65 N18 125.8(16) . . ?
N18 C65 N17 109.2(13) . . ?
N7 C62 H62A 108.7 . . ?
N7 C62 H62B 108.7 . . ?
N15 C62 N7 114.3(11) 5_476 . ?
N15 C62 H62A 108.7 5_476 . ?
N15 C62 H62B 108.7 5_476 . ?
H62A C62 H62B 107.6 . . ?
C35 C36 H36 121.4 . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.2(13) . . ?
N16 C64 H64A 109.5 . . ?
N16 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N17 C64 N16 110.8(12) . . ?
N17 C64 H64A 109.5 . . ?
N17 C64 H64B 109.5 . . ?
N11 C75 H75 111.2 . . ?
N11 C75 C76 102.9(12) . . ?
N18 C75 H75 111.2 . . ?
N18 C75 N11 116.1(11) . . ?
N18 C75 C76 103.7(12) . . ?
C76 C75 H75 111.2 . . ?
N4 C34 C33 123.4(14) . . ?
N4 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C41 C40 H40 119.2 . . ?
C41 C40 C39 121.6(12) . . ?
C39 C40 H40 119.2 . . ?
C38 C39 C40 119.5(11) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
N8 C56 H56A 108.6 . . ?
N8 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
N9 C56 N8 114.5(10) . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
C15 C14 C11 119.2(13) . . ?
C18 C14 C11 123.4(14) . . ?
C18 C14 C15 117.4(13) . . ?
O23 C67 N20 127.1(15) . . ?
O23 C67 N19 123.4(15) . . ?
N20 C67 N19 109.5(13) . . ?
H60A C60 H60B 107.6 . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
N13 C60 N12 114.2(11) . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.4(9) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.0(15) . . ?
C16 C15 H15 122.5 . . ?
N8 C72 C71 104.5(13) . . ?
N8 C72 H72 110.5 . . ?
C71 C72 H72 110.5 . . ?
N21 C72 N8 115.3(12) . . ?
N21 C72 C71 105.2(13) . . ?
N21 C72 H72 110.5 . . ?
N4 C35 C36 125.2(15) . . ?
N4 C35 H35 117.4 . . ?
C36 C35 H35 117.4 . . ?
C18 C17 H17 117.8 . . ?
N2 C17 H17 117.8 . . ?
N2 C17 C18 124.3(19) . . ?
H58A C58 H58B 107.7 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
N10 C58 N11 113.6(11) . . ?
C14 C18 C17 120.7(18) . . ?
C14 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C61 N13 C77 112.2(12) . . ?
C61 N13 C60 122.6(12) . . ?
C60 N13 C77 122.9(14) . . ?
C59 N12 C60 125.5(12) . . ?
C59 N12 C76 110.2(13) . . ?
C76 N12 C60 120.5(12) . . ?
C65 N17 C64 119.6(12) . . ?
C65 N17 C76 110.2(13) . . ?
C64 N17 C76 123.9(13) . . ?
C59 N11 C75 110.0(13) . . ?
C59 N11 C58 124.3(12) . . ?
C58 N11 C75 125.4(13) . . ?
C66 N18 C75 120.3(13) . . ?
C65 N18 C66 124.5(14) . . ?
C65 N18 C75 112.1(13) . . ?
C57 N10 C74 111.2(11) . . ?
C57 N10 C58 120.3(11) . . ?
C58 N10 C74 125.5(12) . . ?
C67 N20 C73 111.6(13) . . ?
C67 N20 C68 122.6(13) . . ?
C68 N20 C73 124.8(13) . . ?
C74 N19 C66 123.9(13) . . ?
C67 N19 C74 110.7(13) . . ?
C67 N19 C66 124.8(13) . . ?
C57 N9 C73 111.3(12) . . ?
C57 N9 C56 122.3(10) . . ?
C56 N9 C73 122.2(11) . . ?
C69 N21 C72 109.6(14) . . ?
C69 N21 C68 125.1(13) . . ?
C68 N21 C72 125.1(15) . . ?
C75 C76 H76 111.4 . . ?
N12 C76 C75 104.5(12) . . ?
N12 C76 N17 113.4(12) . . ?
N12 C76 H76 111.4 . . ?
N17 C76 C75 104.2(11) . . ?
N17 C76 H76 111.4 . . ?
C15 C16 H16 116.3 . . ?
N2 C16 C15 127.4(16) . . ?
N2 C16 H16 116.3 . . ?
C24 C23 C26 121.6(10) . . ?
C22 C23 C24 119.1(9) . . ?
C22 C23 C26 119.2(10) . . ?
C33 C32 C29 121.3(11) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 117.3(11) . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N31 C89 N38 113.9(9) . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.6(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
N35 C93 H93A 108.6 7_476 . ?
N35 C93 H93B 108.6 7_476 . ?
N34 C93 N35 114.8(9) . 7_476 ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C6 C5 C8 120.4(10) . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 C8 119.6(9) . . ?
N20 C68 N21 116.8(12) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C16 N2 C17 115.2(14) . . ?
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 3.7204(6) . ?
U1 O7 2.264(6) . ?
U1 O8 2.341(6) . ?
U1 O10 2.401(6) . ?
U1 O12 2.445(7) . ?
U1 O1 1.779(7) . ?
U1 O16 2.480(7) . ?
U1 O2 1.767(7) . ?
U2 U3 3.6990(5) . ?
U2 O7 2.234(6) . ?
U2 O3 1.775(8) . ?
U2 O14 2.516(7) . ?
U2 O15 2.480(7) . ?
U2 O13 2.339(7) . ?
U2 O9 2.301(8) . ?
U2 O4 1.738(7) . ?
U2 C37 2.868(10) . ?
U3 O7 2.278(6) . ?
U3 O8 2.295(7) . ?
U3 O6 1.763(9) . ?
U3 O9 2.356(8) . ?
U3 O5 1.775(10) . ?
U3 O18 2.481(7) . ?
U3 O17 2.688(11) . ?
O10 C1 1.268(13) . ?
O12 C19 1.260(10) . ?
O14 C37 1.277(12) . ?
O15 C37 1.269(11) . ?
O16 H16A 0.8758 . ?
O16 H16B 0.8759 . ?
O13 C19 1.327(10) . ?
N35 C99 1.438(14) . ?
N35 C94 1.364(15) . ?
N35 C93 1.456(14) 7_476 ?
O29 C85 1.249(12) . ?
N26 C97 1.442(13) . ?
N26 C83 1.392(13) . ?
N26 C84 1.469(13) . ?
N38 C101 1.435(13) . ?
N38 C79 1.374(13) . ?
N38 C89 1.456(13) . ?
O18 C55 1.226(14) . ?
O11 C1 1.230(13) . ?
N28 C95 1.460(12) . ?
N28 C85 1.367(12) . ?
N28 C86 1.463(12) . ?
N3 C27 1.355(14) . ?
N3 C31 1.339(13) . ?
N3 C26 1.480(14) . ?
N32 C90 1.371(13) . ?
N32 C96 1.469(12) . ?
N32 C91 1.454(13) . ?
N24 C99 1.441(13) . ?
N24 C82 1.422(14) . ?
N24 C81 1.376(14) . ?
C19 C20 1.408(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(14) . ?
C6 C5 1.405(15) . ?
N29 C101 1.438(13) . ?
N29 C87 1.340(14) . ?
N29 C86 1.453(14) . ?
N33 C97 1.442(12) . ?
N33 C92 1.375(14) . ?
N33 C91 1.426(13) . ?
N5 C49 1.316(16) . ?
N5 C44 1.508(15) . ?
N5 C45 1.334(15) . ?
N1 C9 1.321(14) . ?
N1 C8 1.518(13) . ?
N1 C13 1.296(15) . ?
N34 C98 1.430(13) . ?
N34 C92 1.382(14) . ?
N34 C93 1.420(14) . ?
N4 C34 1.30(2) . ?
N4 C35 1.34(2) . ?
O28 C83 1.231(13) . ?
O26 C79 1.218(12) . ?
O23 C67 1.253(16) . ?
O30 C87 1.217(13) . ?
O21 C61 1.207(15) . ?
O31 C90 1.212(12) . ?
N27 C96 1.449(12) . ?
N27 C85 1.326(13) . ?
N27 C84 1.447(12) . ?
N8 C55 1.341(17) . ?
N8 C56 1.471(18) . ?
N8 C72 1.448(15) . ?
N25 C98 1.460(13) . ?
N25 C83 1.338(14) . ?
N25 C82 1.463(13) 7_476 ?
N22 C71 1.438(16) . ?
N22 C70 1.43(2) 5_476 ?
N22 C69 1.379(19) . ?
O32 C92 1.230(13) . ?
N37 C80 1.425(14) . ?
N37 C79 1.363(13) . ?
N37 C102 1.399(14) . ?
O27 C81 1.213(13) . ?
N14 C61 1.379(17) . ?
N14 C78 1.441(16) . ?
N14 C70 1.42(2) . ?
O17 H17A 0.8496 . ?
O17 H17B 0.8501 . ?
N6 C52 1.302(17) . ?
N6 C53 1.372(17) . ?
O25 C63 1.203(15) . ?
O19 C57 1.209(14) . ?
N36 C94 1.381(15) . ?
N36 C100 1.452(15) . ?
N36 C88 1.427(13) . ?
N30 C87 1.369(15) . ?
N30 C102 1.482(14) . ?
N30 C88 1.445(14) . ?
N7 C55 1.364(16) . ?
N7 C71 1.455(15) . ?
N7 C62 1.47(2) . ?
N23 C80 1.450(13) . ?
N23 C81 1.371(14) . ?
N23 C100 1.438(15) . ?
C37 C38 1.525(14) . ?
C97 H97 0.9800 . ?
C97 C98 1.507(14) . ?
C95 H95 0.9800 . ?
C95 N31 1.435(12) . ?
C95 C96 1.514(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.564(15) . ?
C1 C2 1.502(14) . ?
O20 C59 1.240(15) . ?
O33 C94 1.230(14) . ?
N31 C90 1.366(13) . ?
N31 C89 1.432(13) . ?
N15 C63 1.371(19) . ?
N15 C78 1.423(16) . ?
N15 C62 1.413(19) 5_476 ?
C25 H25 0.9300 . ?
C25 C20 1.371(14) . ?
C25 C24 1.385(15) . ?
C20 C21 1.408(13) . ?
C2 C7 1.333(14) . ?
C2 C3 1.408(15) . ?
C7 H7 0.9300 . ?
C98 H98 0.9800 . ?
O24 C65 1.227(16) . ?
C50 C54 1.359(16) . ?
C50 C47 1.475(16) . ?
C50 C51 1.417(16) . ?
C29 C28 1.397(16) . ?
C29 C30 1.357(15) . ?
C29 C32 1.484(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.339(17) . ?
O22 C69 1.242(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.367(16) . ?
C38 C43 1.363(15) . ?
C38 C39 1.372(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(15) . ?
C42 C41 1.414(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(17) . ?
C46 C45 1.372(17) . ?
C43 H43 0.9300 . ?
C101 H101 0.9800 . ?
C101 C102 1.563(15) . ?
C96 H96 0.9800 . ?
C49 H49 0.9300 . ?
C49 C48 1.384(18) . ?
C53 H53 0.9300 . ?
C53 C54 1.340(18) . ?
C54 H54 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.373(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(15) . ?
C4 C5 1.387(15) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(14) . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.371(17) . ?
C47 C48 1.412(15) . ?
C11 C12 1.403(16) . ?
C11 C10 1.376(18) . ?
C11 C14 1.478(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.487(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.513(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(15) . ?
C45 H45 0.9300 . ?
C51 H51 0.9300 . ?
C3 H3 0.9300 . ?
C30 H30 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.378(15) . ?
C12 H12 0.9300 . ?
N16 C63 1.368(18) . ?
N16 C77 1.448(16) . ?
N16 C64 1.51(2) . ?
C41 C40 1.363(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C73 N20 1.441(16) . ?
C73 N9 1.453(15) . ?
C61 N13 1.383(18) . ?
C71 H71 0.9800 . ?
C71 C72 1.49(2) . ?
C59 N12 1.347(17) . ?
C59 N11 1.347(17) . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C48 H48 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.376(15) . ?
C77 H77 0.9800 . ?
C77 N13 1.436(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C100 H100 0.9800 . ?
C102 H102 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.387(18) . ?
C33 C32 1.389(15) . ?
C74 H74 0.9800 . ?
C74 N10 1.466(16) . ?
C74 N19 1.443(16) . ?
C57 N10 1.376(17) . ?
C57 N9 1.383(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N18 1.40(2) . ?
C66 N19 1.47(2) . ?
C69 N21 1.356(19) . ?
C10 H10 0.9300 . ?
C65 N17 1.40(2) . ?
C65 N18 1.368(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.41(2) . ?
C36 C32 1.373(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 N17 1.45(2) . ?
C75 H75 0.9800 . ?
C75 N11 1.475(17) . ?
C75 N18 1.465(17) . ?
C75 C76 1.54(2) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.375(17) . ?
C39 H39 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.432(17) . ?
C14 C15 1.405(19) . ?
C14 C18 1.33(2) . ?
C67 N20 1.344(18) . ?
C67 N19 1.375(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 N13 1.419(19) . ?
C60 N12 1.448(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.523(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C72 H72 0.9800 . ?
C72 N21 1.436(18) . ?
C35 H35 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C17 N2 1.29(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N11 1.424(19) . ?
C58 N10 1.418(18) . ?
C18 H18 0.9300 . ?
N12 C76 1.448(17) . ?
N17 C76 1.479(18) . ?
N20 C68 1.376(19) . ?
N21 C68 1.44(2) . ?
C76 H76 0.9800 . ?
C16 H16 0.9300 . ?
C16 N2 1.28(2) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 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 3.9(18) . . . . ?
U1 O10 C1 C2 -179.5(6) . . . . ?
U1 O12 C19 O13 -33.9(14) . . . . ?
U1 O12 C19 C20 148.1(8) . . . . ?
U2 O14 C37 O15 -2.3(10) . . . . ?
U2 O14 C37 C38 174.1(8) . . . . ?
U2 O15 C37 O14 2.3(10) . . . . ?
U2 O15 C37 C38 -174.1(8) . . . . ?
U2 O13 C19 O12 -32.0(12) . . . . ?
U2 O13 C19 C20 146.2(7) . . . . ?
U3 O18 C55 N8 86.7(14) . . . . ?
U3 O18 C55 N7 -93.0(13) . . . . ?
O10 C1 C2 C7 3.1(16) . . . . ?
O10 C1 C2 C3 -174.4(10) . . . . ?
O12 C19 C20 C25 -28.1(14) . . . . ?
O12 C19 C20 C21 156.6(9) . . . . ?
O14 C37 C38 C43 -2.7(16) . . . . ?
O14 C37 C38 C39 177.1(11) . . . . ?
O15 C37 C38 C43 173.7(11) . . . . ?
O15 C37 C38 C39 -6.4(16) . . . . ?
O13 C19 C20 C25 153.8(9) . . . . ?
O13 C19 C20 C21 -21.5(13) . . . . ?
N35 C99 C100 N36 -0.7(11) . . . . ?
N35 C99 C100 N23 -120.5(10) . . . . ?
N26 C97 C98 N34 -122.3(9) . . . . ?
N26 C97 C98 N25 -3.1(10) . . . . ?
N38 C101 C102 N37 1.6(10) . . . . ?
N38 C101 C102 N30 -117.8(8) . . . . ?
O11 C1 C2 C7 179.8(12) . . . . ?
O11 C1 C2 C3 2.2(17) . . . . ?
N28 C95 N31 C90 112.3(10) . . . . ?
N28 C95 N31 C89 -79.4(12) . . . . ?
N28 C95 C96 N32 -117.8(8) . . . . ?
N28 C95 C96 N27 1.9(10) . . . . ?
N3 C27 C28 C29 -1.1(19) . . . . ?
N3 C31 C30 C29 3(2) . . . . ?
N3 C26 C23 C24 103.8(13) . . . . ?
N3 C26 C23 C22 -80.1(13) . . . . ?
N24 C99 C100 N36 117.6(10) . . . . ?
N24 C99 C100 N23 -2.2(11) . . . . ?
C19 C20 C21 C22 175.7(9) . . . . ?
N29 C101 C102 N37 122.2(9) . . . . ?
N29 C101 C102 N30 2.8(10) . . . . ?
N33 C97 C98 N34 -2.6(11) . . . . ?
N33 C97 C98 N25 116.6(9) . . . . ?
N5 C49 C48 C47 -1.6(18) . . . . ?
N5 C44 C41 C42 106.0(13) . . . . ?
N5 C44 C41 C40 -70.8(17) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
N1 C8 C5 C6 81.4(13) . . . . ?
N1 C8 C5 C4 -102.5(12) . . . . ?
N1 C13 C12 C11 0.2(18) . . . . ?
O23 C67 N20 C73 -175.4(12) . . . . ?
O23 C67 N20 C68 -6(2) . . . . ?
O23 C67 N19 C74 174.1(12) . . . . ?
O23 C67 N19 C66 3(2) . . . . ?
O21 C61 N13 C77 178.9(12) . . . . ?
O21 C61 N13 C60 16(2) . . . . ?
N8 C56 N9 C73 88.7(15) . . . . ?
N8 C56 N9 C57 -116.1(13) . . . . ?
N8 C72 N21 C69 102.4(16) . . . . ?
N8 C72 N21 C68 -81.9(19) . . . . ?
N22 C71 C72 N8 -112.1(11) . . . . ?
N22 C71 C72 N21 9.8(14) . . . . ?
N22 C69 N21 C72 9.7(14) . . . . ?
N22 C69 N21 C68 -166.0(12) . . . . ?
N14 C61 N13 C77 -2.4(14) . . . . ?
N14 C61 N13 C60 -165.5(11) . . . . ?
N14 C78 C77 N16 -112.2(10) . . . . ?
N14 C78 C77 N13 7.0(13) . . . . ?
N6 C52 C51 C50 -4(2) . . . . ?
N6 C53 C54 C50 -1(2) . . . . ?
O19 C57 N10 C74 -171.2(12) . . . . ?
O19 C57 N10 C58 -10(2) . . . . ?
O19 C57 N9 C73 171.2(12) . . . . ?
O19 C57 N9 C56 14(2) . . . . ?
N7 C71 C72 N8 7.5(14) . . . . ?
N7 C71 C72 N21 129.4(11) . . . . ?
C37 C38 C43 C42 -179.8(11) . . . . ?
C37 C38 C39 C40 178.8(12) . . . . ?
C97 N26 C83 O28 -176.5(10) . . . . ?
C97 N26 C83 N25 6.4(11) . . . . ?
C97 N26 C84 N27 -86.8(11) . . . . ?
C97 N33 C92 N34 -4.5(12) . . . . ?
C97 N33 C92 O32 175.8(11) . . . . ?
C97 N33 C91 N32 77.4(12) . . . . ?
C95 N28 C85 O29 -172.0(9) . . . . ?
C95 N28 C85 N27 4.8(11) . . . . ?
C95 N28 C86 N29 -84.1(12) . . . . ?
C95 N31 C90 N32 -1.1(12) . . . . ?
C95 N31 C90 O31 175.9(10) . . . . ?
C95 N31 C89 N38 83.3(13) . . . . ?
C99 N35 C94 N36 4.9(14) . . . . ?
C99 N35 C94 O33 -176.1(12) . . . . ?
C99 N24 C82 N25 82.7(13) . . . 7_476 ?
C99 N24 C81 O27 173.7(11) . . . . ?
C99 N24 C81 N23 -2.8(13) . . . . ?
C1 C2 C7 C6 -177.9(10) . . . . ?
C1 C2 C3 C4 178.4(11) . . . . ?
O20 C59 N12 C60 -18(2) . . . . ?
O20 C59 N12 C76 -176.1(12) . . . . ?
O20 C59 N11 C75 176.8(12) . . . . ?
O20 C59 N11 C58 3(2) . . . . ?
N31 C95 C96 N32 2.5(10) . . . . ?
N31 C95 C96 N27 122.2(8) . . . . ?
N15 C78 C77 N16 7.5(13) . . . . ?
N15 C78 C77 N13 126.7(11) . . . . ?
C25 C20 C21 C22 0.4(15) . . . . ?
C25 C24 C23 C22 1.9(17) . . . . ?
C25 C24 C23 C26 178.0(11) . . . . ?
C20 C25 C24 C23 -4.5(18) . . . . ?
C20 C21 C22 C23 -3.0(16) . . . . ?
C7 C6 C5 C4 2.0(16) . . . . ?
C7 C6 C5 C8 178.1(10) . . . . ?
C7 C2 C3 C4 0.8(17) . . . . ?
C98 N34 C92 N33 2.6(13) . . . . ?
C98 N34 C92 O32 -177.7(12) . . . . ?
C98 N34 C93 N35 -79.6(14) . . . 7_476 ?
C98 N25 C83 N26 -8.7(12) . . . . ?
C98 N25 C83 O28 174.4(11) . . . . ?
C90 N32 C96 N27 -114.8(9) . . . . ?
C90 N32 C96 C95 -3.4(10) . . . . ?
C90 N32 C91 N33 120.9(10) . . . . ?
C90 N31 C89 N38 -109.5(11) . . . . ?
O24 C65 N17 C64 23(2) . . . . ?
O24 C65 N17 C76 175.7(14) . . . . ?
O24 C65 N18 C66 -16(2) . . . . ?
O24 C65 N18 C75 -176.5(14) . . . . ?
C50 C47 C48 C49 -178.6(11) . . . . ?
C52 N6 C53 C54 -2(2) . . . . ?
O22 C69 N21 C72 -175.0(12) . . . . ?
O22 C69 N21 C68 9(2) . . . . ?
C80 N37 C79 N38 -172.0(9) . . . . ?
C80 N37 C79 O26 7.7(17) . . . . ?
C80 N37 C102 N30 -81.9(13) . . . . ?
C80 N37 C102 C101 168.8(9) . . . . ?
C80 N23 C81 N24 167.3(10) . . . . ?
C80 N23 C81 O27 -9.2(19) . . . . ?
C80 N23 C100 N36 82.2(13) . . . . ?
C80 N23 C100 C99 -165.2(10) . . . . ?
C27 N3 C31 C30 1.2(18) . . . . ?
C27 N3 C26 C23 132.5(11) . . . . ?
C42 C41 C40 C39 -1(2) . . . . ?
C46 C47 C48 C49 2.6(17) . . . . ?
C43 C38 C39 C40 -1(2) . . . . ?
C43 C42 C41 C44 -176.9(12) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C101 N38 C79 O26 -174.3(10) . . . . ?
C101 N38 C79 N37 5.5(12) . . . . ?
C101 N38 C89 N31 -84.1(12) . . . . ?
C101 N29 C87 O30 173.7(11) . . . . ?
C101 N29 C87 N30 2.1(12) . . . . ?
C101 N29 C86 N28 81.9(12) . . . . ?
C96 N32 C90 O31 -174.1(10) . . . . ?
C96 N32 C90 N31 2.9(11) . . . . ?
C96 N32 C91 N33 -83.5(12) . . . . ?
C96 N27 C85 O29 173.3(10) . . . . ?
C96 N27 C85 N28 -3.5(11) . . . . ?
C96 N27 C84 N26 77.4(12) . . . . ?
C96 C95 N31 C90 -1.0(11) . . . . ?
C96 C95 N31 C89 167.3(9) . . . . ?
C49 N5 C44 C41 -81.9(13) . . . . ?
C49 N5 C45 C46 1.4(18) . . . . ?
C53 N6 C52 C51 5(2) . . . . ?
C54 C50 C47 C46 131.9(13) . . . . ?
C54 C50 C47 C48 -46.9(18) . . . . ?
C54 C50 C51 C52 1.1(18) . . . . ?
C83 N26 C97 N33 -114.7(9) . . . . ?
C83 N26 C97 C98 -1.8(10) . . . . ?
C83 N26 C84 N27 123.4(10) . . . . ?
C83 N25 C98 N34 120.5(10) . . . . ?
C83 N25 C98 C97 7.4(11) . . . . ?
C31 N3 C27 C28 -2.2(18) . . . . ?
C31 N3 C26 C23 -52.8(14) . . . . ?
C82 N24 C99 N35 -79.7(13) . . . . ?
C82 N24 C99 C100 170.6(10) . . . . ?
C82 N24 C81 O27 6.1(18) . . . . ?
C82 N24 C81 N23 -170.4(10) . . . . ?
C82 N25 C98 N34 -87.2(12) 7_476 . . . ?
C82 N25 C98 C97 159.6(9) 7_476 . . . ?
C82 N25 C83 N26 -161.3(9) 7_476 . . . ?
C82 N25 C83 O28 21.9(17) 7_476 . . . ?
C21 C22 C23 C24 1.8(16) . . . . ?
C21 C22 C23 C26 -174.4(10) . . . . ?
C85 N28 C95 N31 -118.2(9) . . . . ?
C85 N28 C95 C96 -4.1(10) . . . . ?
C85 N28 C86 N29 116.6(10) . . . . ?
C85 N27 C96 N32 111.9(9) . . . . ?
C85 N27 C96 C95 0.8(11) . . . . ?
C85 N27 C84 N26 -116.3(10) . . . . ?
C28 C29 C30 C31 -6(2) . . . . ?
C28 C29 C32 C33 24.4(18) . . . . ?
C28 C29 C32 C36 -159.3(13) . . . . ?
C55 N8 C56 N9 121.3(12) . . . . ?
C55 N8 C72 C71 -9.3(14) . . . . ?
C55 N8 C72 N21 -124.3(15) . . . . ?
C55 N7 C71 N22 109.0(13) . . . . ?
C55 N7 C71 C72 -3.8(14) . . . . ?
C55 N7 C62 N15 -112.3(13) . . . 5_476 ?
C9 N1 C8 C5 131.1(12) . . . . ?
C9 N1 C13 C12 1.9(18) . . . . ?
C47 C50 C54 C53 -174.7(13) . . . . ?
C47 C50 C51 C52 177.1(11) . . . . ?
C47 C46 C45 N5 -0.3(19) . . . . ?
C79 N38 C101 N29 -116.3(10) . . . . ?
C79 N38 C101 C102 -4.3(11) . . . . ?
C79 N38 C89 N31 118.6(10) . . . . ?
C79 N37 C80 N23 -111.8(12) . . . . ?
C79 N37 C102 N30 110.8(10) . . . . ?
C79 N37 C102 C101 1.6(12) . . . . ?
C11 C14 C15 C16 175.7(12) . . . . ?
C11 C14 C18 C17 -175.2(14) . . . . ?
C81 N24 C99 N35 112.8(10) . . . . ?
C81 N24 C99 C100 3.1(12) . . . . ?
C81 N24 C82 N25 -111.0(12) . . . 7_476 ?
C81 N23 C80 N37 113.0(12) . . . . ?
C81 N23 C100 N36 -111.8(11) . . . . ?
C81 N23 C100 C99 0.7(13) . . . . ?
C44 N5 C49 C48 172.5(10) . . . . ?
C44 N5 C45 C46 -171.8(10) . . . . ?
C44 C41 C40 C39 175.8(13) . . . . ?
C8 N1 C9 C10 175.9(13) . . . . ?
C8 N1 C13 C12 -175.1(10) . . . . ?
C13 N1 C9 C10 -1(2) . . . . ?
C13 N1 C8 C5 -51.8(14) . . . . ?
C87 N29 C101 N38 107.3(10) . . . . ?
C87 N29 C101 C102 -3.2(11) . . . . ?
C87 N29 C86 N28 -109.2(11) . . . . ?
C87 N30 C102 N37 -113.5(10) . . . . ?
C87 N30 C102 C101 -1.9(11) . . . . ?
C87 N30 C88 N36 114.5(12) . . . . ?
C92 N33 C97 N26 118.0(10) . . . . ?
C92 N33 C97 C98 4.4(11) . . . . ?
C92 N33 C91 N32 -126.7(10) . . . . ?
C92 N34 C98 N25 -111.7(11) . . . . ?
C92 N34 C98 C97 0.1(12) . . . . ?
C92 N34 C93 N35 112.2(12) . . . 7_476 ?
C45 N5 C49 C48 -0.4(18) . . . . ?
C45 N5 C44 C41 91.3(13) . . . . ?
C45 C46 C47 C50 179.4(11) . . . . ?
C45 C46 C47 C48 -1.7(18) . . . . ?
C51 C50 C54 C53 1(2) . . . . ?
C51 C50 C47 C46 -43.8(16) . . . . ?
C51 C50 C47 C48 137.4(12) . . . . ?
C3 C2 C7 C6 -0.3(17) . . . . ?
C3 C4 C5 C6 -1.6(17) . . . . ?
C3 C4 C5 C8 -177.7(10) . . . . ?
C30 C29 C28 C27 5.2(19) . . . . ?
C30 C29 C32 C33 -153.4(13) . . . . ?
C30 C29 C32 C36 22.8(19) . . . . ?
C91 N32 C90 O31 -15.9(16) . . . . ?
C91 N32 C90 N31 161.1(9) . . . . ?
C91 N32 C96 N27 87.6(11) . . . . ?
C91 N32 C96 C95 -161.0(8) . . . . ?
C91 N33 C97 N26 -83.8(12) . . . . ?
C91 N33 C97 C98 162.6(9) . . . . ?
C91 N33 C92 N34 -162.7(10) . . . . ?
C91 N33 C92 O32 17.6(18) . . . . ?
C24 C25 C20 C19 -172.1(10) . . . . ?
C24 C25 C20 C21 3.3(16) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C12 C11 C14 C15 -158.2(12) . . . . ?
C12 C11 C14 C18 19.1(19) . . . . ?
N16 C77 N13 C61 107.8(14) . . . . ?
N16 C77 N13 C60 -89.1(16) . . . . ?
N16 C64 N17 C65 -127.1(14) . . . . ?
N16 C64 N17 C76 83.5(18) . . . . ?
C63 N15 C78 N14 110.6(15) . . . . ?
C63 N15 C78 C77 -1.2(15) . . . . ?
C63 N16 C77 C78 -11.9(14) . . . . ?
C63 N16 C77 N13 -124.3(14) . . . . ?
C63 N16 C64 N17 132.5(13) . . . . ?
C94 N35 C99 N24 -112.2(11) . . . . ?
C94 N35 C99 C100 -2.5(12) . . . . ?
C94 N36 C100 N23 116.3(11) . . . . ?
C94 N36 C100 C99 3.7(13) . . . . ?
C94 N36 C88 N30 -117.2(13) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C41 C40 C39 C38 2(2) . . . . ?
C73 C74 N10 C57 -3.8(14) . . . . ?
C73 C74 N10 C58 -164.0(13) . . . . ?
C73 C74 N19 C66 176.3(12) . . . . ?
C73 C74 N19 C67 4.9(13) . . . . ?
C73 N20 C68 N21 -77.7(19) . . . . ?
C61 N14 C78 N15 -122.2(13) . . . . ?
C61 N14 C78 C77 -9.2(13) . . . . ?
C61 N14 C70 N22 127.8(12) . . . 5_476 ?
C71 N22 C69 O22 -178.3(12) . . . . ?
C71 N22 C69 N21 -3.0(14) . . . . ?
C71 N7 C55 O18 177.9(10) . . . . ?
C71 N7 C55 N8 -1.8(13) . . . . ?
C71 N7 C62 N15 75.1(17) . . . 5_476 ?
C71 C72 N21 C69 -12.2(14) . . . . ?
C71 C72 N21 C68 163.5(12) . . . . ?
C59 N12 C76 C75 -3.2(14) . . . . ?
C59 N12 C76 N17 -116.0(14) . . . . ?
C78 N14 C61 O21 -173.8(12) . . . . ?
C78 N14 C61 N13 7.6(14) . . . . ?
C78 N14 C70 N22 -78.0(17) . . . 5_476 ?
C78 N15 C63 O25 177.7(14) . . . . ?
C78 N15 C63 N16 -6.2(16) . . . . ?
C78 C77 N13 C61 -3.1(14) . . . . ?
C78 C77 N13 C60 160.0(11) . . . . ?
C77 N16 C63 O25 -172.2(15) . . . . ?
C77 N16 C63 N15 11.7(16) . . . . ?
C77 N16 C64 N17 -80.8(16) . . . . ?
C84 N26 C97 N33 92.3(10) . . . . ?
C84 N26 C97 C98 -154.7(9) . . . . ?
C84 N26 C83 O28 -23.9(15) . . . . ?
C84 N26 C83 N25 159.1(9) . . . . ?
C84 N27 C96 N32 -80.4(11) . . . . ?
C84 N27 C96 C95 168.5(8) . . . . ?
C84 N27 C85 O29 5.7(16) . . . . ?
C84 N27 C85 N28 -171.0(9) . . . . ?
C70 N22 C71 N7 85.8(16) 5_476 . . . ?
C70 N22 C71 C72 -161.8(12) 5_476 . . . ?
C70 N22 C69 O22 -21(2) 5_476 . . . ?
C70 N22 C69 N21 154.6(12) 5_476 . . . ?
C70 N14 C61 O21 -17(2) . . . . ?
C70 N14 C61 N13 164.7(12) . . . . ?
C70 N14 C78 N15 82.5(16) . . . . ?
C70 N14 C78 C77 -164.4(12) . . . . ?
C100 N36 C94 N35 -5.3(14) . . . . ?
C100 N36 C94 O33 175.6(12) . . . . ?
C100 N36 C88 N30 83.1(15) . . . . ?
C100 N23 C80 N37 -82.5(14) . . . . ?
C100 N23 C81 N24 1.2(13) . . . . ?
C100 N23 C81 O27 -175.3(12) . . . . ?
C102 N37 C80 N23 81.9(14) . . . . ?
C102 N37 C79 N38 -4.3(12) . . . . ?
C102 N37 C79 O26 175.5(11) . . . . ?
C102 N30 C87 N29 0.0(12) . . . . ?
C102 N30 C87 O30 -172.0(10) . . . . ?
C102 N30 C88 N36 -82.8(14) . . . . ?
C74 C73 N20 C67 -1.7(13) . . . . ?
C74 C73 N20 C68 -170.7(13) . . . . ?
C74 C73 N9 C57 4.1(14) . . . . ?
C74 C73 N9 C56 161.7(12) . . . . ?
C88 N36 C94 N35 -167.2(11) . . . . ?
C88 N36 C94 O33 14(2) . . . . ?
C88 N36 C100 N23 -82.1(14) . . . . ?
C88 N36 C100 C99 165.3(10) . . . . ?
C88 N30 C87 N29 164.2(9) . . . . ?
C88 N30 C87 O30 -7.8(17) . . . . ?
C88 N30 C102 N37 82.4(12) . . . . ?
C88 N30 C102 C101 -165.9(9) . . . . ?
C69 N22 C71 N7 -116.9(13) . . . . ?
C69 N22 C71 C72 -4.5(14) . . . . ?
C69 N21 C68 N20 -99.3(17) . . . . ?
C10 C11 C12 C13 -2.9(18) . . . . ?
C10 C11 C14 C15 17.6(19) . . . . ?
C10 C11 C14 C18 -165.0(15) . . . . ?
C65 N17 C76 C75 6.0(15) . . . . ?
C65 N17 C76 N12 119.1(14) . . . . ?
C62 N7 C55 O18 4.4(18) . . . . ?
C62 N7 C55 N8 -175.4(11) . . . . ?
C62 N7 C71 N22 -77.7(17) . . . . ?
C62 N7 C71 C72 169.5(12) . . . . ?
C62 N15 C63 O25 17(2) 5_476 . . . ?
C62 N15 C63 N16 -166.7(13) 5_476 . . . ?
C62 N15 C78 N14 -89.0(16) 5_476 . . . ?
C62 N15 C78 C77 159.3(13) 5_476 . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C64 N16 C63 N15 161.0(12) . . . . ?
C64 N16 C77 C78 -160.8(11) . . . . ?
C64 N16 C77 N13 86.8(16) . . . . ?
C64 N17 C76 C75 157.9(14) . . . . ?
C64 N17 C76 N12 -89.1(17) . . . . ?
C34 N4 C35 C36 3(3) . . . . ?
C34 C33 C32 C29 176.9(13) . . . . ?
C34 C33 C32 C36 0(2) . . . . ?
C39 C38 C43 C42 0(2) . . . . ?
C56 N8 C55 O18 -10.6(18) . . . . ?
C56 N8 C55 N7 169.1(10) . . . . ?
C56 N8 C72 C71 -171.2(11) . . . . ?
C56 N8 C72 N21 73.8(19) . . . . ?
C14 C11 C12 C13 173.3(11) . . . . ?
C14 C11 C10 C9 -172.5(13) . . . . ?
C14 C15 C16 N2 -1(2) . . . . ?
C67 N20 C68 N21 114.5(16) . . . . ?
C60 N12 C76 C75 -162.4(12) . . . . ?
C60 N12 C76 N17 84.7(16) . . . . ?
C26 N3 C27 C28 172.5(11) . . . . ?
C26 N3 C31 C30 -173.3(11) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C15 C16 N2 C17 3(3) . . . . ?
C72 N8 C55 O18 -172.6(11) . . . . ?
C72 N8 C55 N7 7.1(14) . . . . ?
C72 N8 C56 N9 -78.8(15) . . . . ?
C72 N21 C68 N20 85.7(18) . . . . ?
C35 N4 C34 C33 1(3) . . . . ?
C35 C36 C32 C29 -173.6(13) . . . . ?
C35 C36 C32 C33 3(2) . . . . ?
C18 C14 C15 C16 -1.8(19) . . . . ?
C18 C17 N2 C16 -3(3) . . . . ?
N13 C60 N12 C59 121.8(14) . . . . ?
N13 C60 N12 C76 -82.3(17) . . . . ?
N12 C59 N11 C75 -3.8(15) . . . . ?
N12 C59 N11 C58 -177.4(11) . . . . ?
N12 C60 N13 C61 -114.0(14) . . . . ?
N12 C60 N13 C77 84.7(16) . . . . ?
N17 C65 N18 C66 168.2(13) . . . . ?
N17 C65 N18 C75 8.2(16) . . . . ?
N11 C59 N12 C60 162.5(13) . . . . ?
N11 C59 N12 C76 4.5(15) . . . . ?
N11 C75 N18 C66 82.8(17) . . . . ?
N11 C75 N18 C65 -116.2(15) . . . . ?
N11 C75 C76 N12 0.9(13) . . . . ?
N11 C75 C76 N17 120.2(11) . . . . ?
N11 C58 N10 C74 -90.2(16) . . . . ?
N11 C58 N10 C57 111.2(14) . . . . ?
N18 C66 N19 C74 82.8(18) . . . . ?
N18 C66 N19 C67 -106.9(16) . . . . ?
N18 C65 N17 C64 -162.1(13) . . . . ?
N18 C65 N17 C76 -8.9(16) . . . . ?
N18 C75 N11 C59 114.0(14) . . . . ?
N18 C75 N11 C58 -72.5(17) . . . . ?
N18 C75 C76 N12 -120.4(11) . . . . ?
N18 C75 C76 N17 -1.2(14) . . . . ?
N10 C74 N19 C66 -71.5(17) . . . . ?
N10 C74 N19 C67 117.1(13) . . . . ?
N10 C57 N9 C73 -6.6(14) . . . . ?
N10 C57 N9 C56 -164.2(12) . . . . ?
N10 C58 N11 C59 -110.5(15) . . . . ?
N10 C58 N11 C75 76.9(16) . . . . ?
N20 C73 C74 N10 -121.1(10) . . . . ?
N20 C73 C74 N19 -1.9(12) . . . . ?
N20 C73 N9 C57 117.4(13) . . . . ?
N20 C73 N9 C56 -85.0(16) . . . . ?
N20 C67 N19 C74 -6.2(15) . . . . ?
N20 C67 N19 C66 -177.6(12) . . . . ?
N19 C74 N10 C57 -115.9(13) . . . . ?
N19 C74 N10 C58 83.9(17) . . . . ?
N19 C66 N18 C65 109.7(17) . . . . ?
N19 C66 N18 C75 -91.8(17) . . . . ?
N19 C67 N20 C73 4.9(15) . . . . ?
N19 C67 N20 C68 174.1(13) . . . . ?
N9 C73 C74 N10 -0.2(13) . . . . ?
N9 C73 C74 N19 119.0(11) . . . . ?
N9 C73 N20 C67 -115.2(13) . . . . ?
N9 C73 N20 C68 75.8(17) . . . . ?
N9 C57 N10 C74 6.5(14) . . . . ?
N9 C57 N10 C58 167.9(12) . . . . ?
C76 C75 N11 C59 1.6(14) . . . . ?
C76 C75 N11 C58 175.1(12) . . . . ?
C76 C75 N18 C66 -165.1(13) . . . . ?
C76 C75 N18 C65 -4.2(15) . . . . ?
C32 C29 C28 C27 -172.7(11) . . . . ?
C32 C29 C30 C31 171.6(12) . . . . ?
C32 C33 C34 N4 -3(2) . . . . ?
C32 C36 C35 N4 -5(3) . . . . ?
C89 N38 C101 N29 84.7(12) . . . . ?
C89 N38 C101 C102 -163.3(9) . . . . ?
C89 N38 C79 O26 -15.2(16) . . . . ?
C89 N38 C79 N37 164.5(9) . . . . ?
C89 N31 C90 N32 -169.9(9) . . . . ?
C89 N31 C90 O31 7.1(17) . . . . ?
C86 N28 C95 N31 80.4(12) . . . . ?
C86 N28 C95 C96 -165.4(9) . . . . ?
C86 N28 C85 O29 -10.2(16) . . . . ?
C86 N28 C85 N27 166.6(9) . . . . ?
C86 N29 C101 N38 -82.9(12) . . . . ?
C86 N29 C101 C102 166.6(8) . . . . ?
C86 N29 C87 O30 4.0(16) . . . . ?
C86 N29 C87 N30 -167.6(9) . . . . ?
C93 N35 C99 N24 84.8(13) 7_476 . . . ?
C93 N35 C99 C100 -165.5(10) 7_476 . . . ?
C93 N35 C94 N36 168.2(10) 7_476 . . . ?
C93 N35 C94 O33 -13(2) 7_476 . . . ?
C93 N34 C98 N25 78.8(13) . . . . ?
C93 N34 C98 C97 -169.4(10) . . . . ?
C93 N34 C92 N33 172.1(10) . . . . ?
C93 N34 C92 O32 -8.2(19) . . . . ?
C5 C6 C7 C2 -1.1(17) . . . . ?
C5 C4 C3 C2 0.2(18) . . . . ?
N2 C17 C18 C14 0(3) . . . . ?
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 -0.919 0.250 1011.7 223.7 ?
2 0.000 -0.269 0.750 1011.7 224.1 ?
3 0.187 0.336 0.185 52.2 16.8 ?
4 0.187 0.664 0.685 52.2 20.3 ?
5 0.181 0.137 0.915 8.7 0.0 ?
6 0.181 0.863 0.415 8.7 0.0 ?
7 0.500 0.185 0.750 1011.7 224.1 ?
8 0.500 0.062 0.250 1011.7 223.7 ?
9 0.313 0.164 0.815 52.2 18.9 ?
10 0.313 0.836 0.315 52.2 15.4 ?
11 0.319 0.363 0.085 8.7 0.0 ?
12 0.319 0.637 0.585 8.7 0.0 ?
13 0.687 0.164 0.685 52.2 20.3 ?
14 0.687 0.836 0.185 52.2 16.8 ?
15 0.681 0.363 0.415 8.7 0.0 ?
16 0.681 0.637 0.915 8.7 0.0 ?
17 0.813 0.336 0.315 52.2 15.4 ?
18 0.813 0.664 0.815 52.2 18.9 ?
19 0.819 0.137 0.585 8.7 0.0 ?
20 0.819 0.863 0.085 8.7 0.0 ?
