#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569144.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_1569144
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-11-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.335(3)
_cell_length_b                   17.1605(12)
_cell_length_c                   36.326(2)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.71
_cell_volume                     25114(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_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  0.0844
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_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       -42
_diffrn_reflns_number            128812
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.348
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.7605.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.702
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         28434
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0739P)²+492.6791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19330
_reflns_number_total             28434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_250K_B
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        25113(3)
_cod_database_code               1569144
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C96(H96), C99(H99), C95(H95), C100(H100), C102(H102),
 C101(H101), C78(H78), C77(H77), C71(H71), C72(H72), C76(H76), C75(H75),
 C73(H73), C74(H74)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C80(H80A,H80B), C8(H8A,H8B), C86(H86A,H86B), C93(H93A,H93B),
 C82(H82A,H82B), C88(H88A,H88B), C44(H44A,H44B), C26(H26A,H26B), C84(H84A,H84B),
  C56(H56A,H56B), C91(H91A,H91B), C60(H60A,H60B), C58(H58A,H58B), C62(H62A,
 H62B), C66(H66A,H66B), C64(H64A,H64B), C70(H70A,H70B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C45(H45), C6(H6), C46(H46), C4(H4), C24(H24), C3(H3), C53(H53), C7(H7),
 C52(H52), C43(H43), C31(H31), C28(H28), C51(H51), C49(H49), C12(H12), C42(H42),
  C27(H27), C13(H13), C54(H54), C33(H33), C9(H9), C30(H30), C10(H10), C34(H34),
 C40(H40), C15(H15), C36(H36), C39(H39), C48(H48), C17(H17), C18(H18), C35(H35),
  C16(H16), C22(H22), C21(H21), C25(H25)
;
_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 0.66970(2) 0.63990(2) 1.65761(2) 0.02495(8) Uani 1 1 d . . . . .
U2 U 0.65680(2) 0.43449(2) 1.70941(2) 0.02612(9) Uani 1 1 d . . . . .
U3 U 0.59160(2) 0.58314(2) 1.64037(2) 0.04233(12) Uani 1 1 d . . . . .
O22 O 0.4198(2) 0.8394(5) 1.5192(4) 0.071(3) Uani 1 1 d . . . . .
O7 O 0.64385(14) 0.5443(3) 1.6686(2) 0.0342(15) Uani 1 1 d . . . . .
O8 O 0.61293(15) 0.6666(4) 1.6143(2) 0.0386(16) Uani 1 1 d . . . . .
O14 O 0.68750(15) 0.3173(3) 1.7595(2) 0.0352(15) Uani 1 1 d . . . . .
O12 O 0.71757(15) 0.5630(4) 1.7172(2) 0.0340(14) Uani 1 1 d . . . . .
O10 O 0.65892(15) 0.7559(4) 1.6135(2) 0.0350(15) Uani 1 1 d . . . . .
O13 O 0.70624(16) 0.4388(4) 1.7170(2) 0.0374(15) Uani 1 1 d . . . . .
O2 O 0.67520(17) 0.6966(3) 1.7028(2) 0.0344(15) Uani 1 1 d . . . . .
O3 O 0.63939(17) 0.3721(4) 1.6609(2) 0.0397(16) Uani 1 1 d . . . . .
O4 O 0.67654(18) 0.4909(4) 1.7600(2) 0.0407(16) Uani 1 1 d . . . . .
O1 O 0.66668(17) 0.5861(4) 1.6134(2) 0.0379(15) Uani 1 1 d . . . . .
O15 O 0.64077(17) 0.3489(4) 1.7482(2) 0.0401(16) Uani 1 1 d . . . . .
O6 O 0.60661(18) 0.6409(5) 1.6899(3) 0.0505(19) Uani 1 1 d . . . . .
O9 O 0.60404(18) 0.4697(4) 1.6839(3) 0.058(2) Uani 1 1 d . . . . .
O29 O 0.80086(17) 1.3473(4) 1.3955(2) 0.0385(16) Uani 1 1 d . . . . .
O18 O 0.54895(17) 0.6866(4) 1.5970(3) 0.058(2) Uani 1 1 d . . . . .
O16 O 0.72262(17) 0.6962(5) 1.6809(3) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.718672 0.732211 1.661647 0.076 Uiso 1 1 d R U . . .
H16B H 0.733722 0.661591 1.678097 0.076 Uiso 1 1 d R U . . .
O5 O 0.57232(19) 0.5274(4) 1.5892(3) 0.064(3) Uani 1 1 d . . . . .
C19 C 0.72817(18) 0.4938(4) 1.7285(2) 0.0163(14) Uani 1 1 d . U . . .
C89 C 0.7740(2) 1.0337(5) 1.3666(3) 0.035(2) Uani 1 1 d . . . . .
H89A H 0.758124 0.992868 1.360049 0.043 Uiso 1 1 calc R U . . .
H89B H 0.783457 1.020130 1.350404 0.043 Uiso 1 1 calc R U . . .
O26 O 0.77529(19) 0.9546(4) 1.4374(2) 0.0451(17) Uani 1 1 d . . . . .
O19 O 0.58162(19) 0.8543(5) 1.6866(3) 0.058(2) Uani 1 1 d . . . . .
N26 N 0.70717(19) 1.3788(4) 1.3261(3) 0.0296(16) Uani 1 1 d . . . . .
N38 N 0.8002(2) 1.0349(4) 1.4151(3) 0.0334(17) Uani 1 1 d . . . . .
N3 N 0.88628(18) 0.4108(5) 1.8654(3) 0.0350(18) Uani 1 1 d . . . . .
O30 O 0.8666(2) 1.2335(4) 1.4985(3) 0.053(2) Uani 1 1 d . . . . .
O32 O 0.6353(2) 1.2050(4) 1.3135(3) 0.052(2) Uani 1 1 d . . . . .
N28 N 0.79337(18) 1.2185(4) 1.3734(3) 0.0291(16) Uani 1 1 d . . . . .
N33 N 0.66896(19) 1.2704(4) 1.3004(3) 0.0315(17) Uani 1 1 d . . . . .
N35 N 0.6181(2) 1.3934(5) 1.3522(3) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.7745(4) 1.2106(7) 1.4499(5) 0.076(4) Uani 1 1 d . . . . .
O23 O 0.4404(2) 0.9559(6) 1.6124(3) 0.067(2) Uani 1 1 d . . . . .
O11 O 0.6143(2) 0.7241(4) 1.5443(3) 0.061(2) Uani 1 1 d . . . . .
O28 O 0.73159(17) 1.4776(4) 1.3798(2) 0.0445(17) Uani 1 1 d . . . . .
O31 O 0.70948(18) 1.0696(4) 1.3411(3) 0.0439(17) Uani 1 1 d . . . . .
O27 O 0.6996(2) 1.5628(5) 1.4430(3) 0.056(2) Uani 1 1 d . . . . .
N37 N 0.8308(2) 0.9889(5) 1.4861(3) 0.0368(18) Uani 1 1 d . . . . .
N17 N 0.5197(3) 1.1985(7) 1.6415(4) 0.067(3) Uani 1 1 d . . . . .
N1 N 0.6629(2) 1.0908(4) 1.4949(3) 0.0353(18) Uani 1 1 d . . . . .
N5 N 0.6831(3) 0.0638(5) 1.9121(3) 0.043(2) Uani 1 1 d . . . . .
N11 N 0.5703(2) 1.0597(7) 1.7098(4) 0.062(3) Uani 1 1 d . . . . .
N31 N 0.75643(19) 1.1068(4) 1.3486(3) 0.0318(17) Uani 1 1 d . . . . .
N36 N 0.6164(2) 1.4108(6) 1.4117(3) 0.046(2) Uani 1 1 d . . . . .
N34 N 0.6362(2) 1.3402(5) 1.3096(3) 0.041(2) Uani 1 1 d . . . . .
N29 N 0.83763(19) 1.1456(4) 1.4394(3) 0.0335(17) Uani 1 1 d . . . . .
N23 N 0.6534(2) 1.5211(5) 1.4367(3) 0.041(2) Uani 1 1 d . . . . .
O20 O 0.61045(19) 1.0551(5) 1.6987(3) 0.061(2) Uani 1 1 d . . . . .
N25 N 0.6760(2) 1.4468(5) 1.3387(3) 0.0362(18) Uani 1 1 d . . . . .
O33 O 0.6066(2) 1.2868(5) 1.3804(3) 0.059(2) Uani 1 1 d . . . . .
N32 N 0.7131(2) 1.1880(4) 1.3146(3) 0.0330(17) Uani 1 1 d . . . . .
N27 N 0.75004(19) 1.2983(4) 1.3349(3) 0.0317(17) Uani 1 1 d . . . . .
C37 C 0.6656(2) 0.3035(5) 1.7654(3) 0.0289(19) Uani 1 1 d . . . . .
O17 O 0.5426(2) 0.5529(5) 1.6398(4) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.529519 0.592720 1.629610 0.113 Uiso 1 1 d R U . . .
H17B H 0.530829 0.516530 1.619980 0.113 Uiso 1 1 d R U . . .
N24 N 0.6551(2) 1.5041(5) 1.3777(3) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.7268(3) 0.2417(6) 2.1148(3) 0.051(2) Uani 1 1 d . . . . .
O24 O 0.4667(2) 1.1515(6) 1.6069(3) 0.074(3) Uani 1 1 d . . . . .
C97 C 0.6738(2) 1.3492(5) 1.2921(3) 0.0283(18) Uani 1 1 d . . . . .
H97 H 0.667170 1.355325 1.260468 0.034 Uiso 1 1 calc R U . . .
C20 C 0.76197(19) 0.4728(5) 1.7531(3) 0.0250(18) Uani 1 1 d . . . . .
O21 O 0.3907(2) 0.8220(5) 1.3907(4) 0.082(3) Uani 1 1 d . . . . .
N30 N 0.8660(2) 1.1026(5) 1.5105(3) 0.043(2) Uani 1 1 d . . . . .
C98 C 0.6518(2) 1.3972(5) 1.2991(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.635318 1.428347 1.271572 0.039 Uiso 1 1 calc R U . . .
N13 N 0.4214(2) 0.7565(6) 1.3730(4) 0.065(3) Uani 1 1 d . . . . .
C80 C 0.8397(3) 0.9385(6) 1.5237(4) 0.043(2) Uani 1 1 d . . . . .
H80A H 0.821493 0.901659 1.512798 0.052 Uiso 1 1 calc R U . . .
H80B H 0.859331 0.908229 1.533011 0.052 Uiso 1 1 calc R U . . .
N16 N 0.4786(3) 0.7192(6) 1.4118(4) 0.063(3) Uani 1 1 d . . . . .
N15 N 0.4816(2) 0.6665(6) 1.4696(4) 0.069(3) Uani 1 1 d . . . . .
C94 C 0.6127(3) 1.3548(6) 1.3810(4) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.5777(2) 1.1622(6) 1.6802(4) 0.064(3) Uani 1 1 d . . . . .
C81 C 0.6720(3) 1.5328(6) 1.4215(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.6366(2) 0.7701(6) 1.5703(4) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.6596(3) 0.0824(6) 1.9169(4) 0.044(3) Uani 1 1 d . . . . .
H45 H 0.637178 0.071490 1.893260 0.053 Uiso 1 1 calc R U . . .
O25 O 0.5299(2) 0.6988(6) 1.4805(4) 0.075(3) Uani 1 1 d . . . . .
N4 N 1.0230(3) 0.4872(8) 2.0941(3) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.6674(2) 0.2329(5) 1.7915(3) 0.032(2) Uani 1 1 d . . . . .
C50 C 0.7113(2) 0.1717(6) 2.0353(4) 0.038(2) Uani 1 1 d . . . . .
C83 C 0.7070(3) 1.4391(5) 1.3513(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.6644(2) 0.9742(6) 1.5690(3) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.681567 1.008707 1.589685 0.045 Uiso 1 1 calc R U . . .
N14 N 0.4276(2) 0.7219(6) 1.4366(4) 0.063(3) Uani 1 1 d . . . . .
C46 C 0.6686(3) 0.1183(7) 1.9574(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.652150 0.133558 1.960480 0.057 Uiso 1 1 calc R U . . .
C90 C 0.7246(2) 1.1167(5) 1.3357(3) 0.0308(19) Uani 1 1 d . . . . .
C4 C 0.6140(3) 0.9451(6) 1.4932(4) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.597308 0.959794 1.462668 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8152(2) 0.4952(6) 1.7695(3) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.829199 0.525536 1.766153 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6390(3) 1.0789(5) 1.5068(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.644339 1.116080 1.530876 0.046 Uiso 1 1 calc R U . . .
H8B H 0.616380 1.090263 1.479578 0.046 Uiso 1 1 calc R U . . .
C87 C 0.8566(2) 1.1691(6) 1.4834(4) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.9658(2) 0.4525(6) 2.0056(3) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6135(2) 0.8721(6) 1.5090(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.596220 0.837609 1.488589 0.048 Uiso 1 1 calc R U . . .
C86 C 0.8282(2) 1.1973(6) 1.4018(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.833251 1.171928 1.382426 0.045 Uiso 1 1 calc R U . . .
H86B H 0.841627 1.244853 1.414403 0.045 Uiso 1 1 calc R U . . .
C96 C 0.7365(2) 1.2260(5) 1.3093(3) 0.0301(19) Uani 1 1 d . . . . .
H96 H 0.727305 1.232447 1.276544 0.036 Uiso 1 1 calc R U . . .
C85 C 0.7829(2) 1.2932(5) 1.3705(3) 0.032(2) Uani 1 1 d . . . . .
C53 C 0.7441(3) 0.1786(7) 2.1169(4) 0.050(3) Uani 1 1 d . . . . .
H53 H 0.761482 0.158984 2.145900 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6631(2) 0.8994(5) 1.5834(3) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.679861 0.883935 1.613777 0.042 Uiso 1 1 calc R U . . .
C52 C 0.7037(3) 0.2677(7) 2.0744(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.692761 0.313153 2.073175 0.061 Uiso 1 1 calc R U . . .
C79 C 0.7992(2) 0.9894(6) 1.4454(3) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.6930(3) 0.1809(6) 1.8093(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.709663 0.189194 1.805351 0.052 Uiso 1 1 calc R U . . .
C31 C 0.8902(2) 0.4822(6) 1.8838(4) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.876046 0.523234 1.865267 0.049 Uiso 1 1 calc R U . . .
C99 C 0.6228(3) 1.4756(6) 1.3601(4) 0.039(2) Uani 1 1 d . . . . .
H99 H 0.605241 1.505289 1.332628 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9312(3) 0.3631(6) 1.9378(4) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.944745 0.321110 1.956197 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6378(2) 0.8478(5) 1.5540(3) 0.032(2) Uani 1 1 d . . . . .
C92 C 0.6458(3) 1.2663(6) 1.3082(3) 0.039(2) Uani 1 1 d . . . . .
C95 C 0.7671(2) 1.1718(5) 1.3352(3) 0.031(2) Uani 1 1 d . . . . .
H95 H 0.773066 1.154707 1.315006 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6934(3) 0.2373(6) 2.0337(4) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.675389 0.258440 2.005671 0.057 Uiso 1 1 calc R U . . .
C93 C 0.6090(3) 1.3565(6) 1.3105(4) 0.041(2) Uani 1 1 d . . . . .
H93A H 0.597442 1.307603 1.306386 0.050 Uiso 1 1 calc R U . . .
H93B H 0.593374 1.390400 1.284397 0.050 Uiso 1 1 calc R U . . .
C82 C 0.6657(3) 1.5172(5) 1.3488(4) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.647364 1.540902 1.319859 0.050 Uiso 1 1 calc R U . . .
H82B H 0.684207 1.554172 1.364233 0.050 Uiso 1 1 calc R U . . .
C100 C 0.6215(2) 1.4890(6) 1.4015(3) 0.039(2) Uani 1 1 d . . . . .
H100 H 0.603195 1.524592 1.393449 0.046 Uiso 1 1 calc R U . . .
C49 C 0.7153(3) 0.0750(6) 1.9457(4) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.731226 0.059796 1.941388 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9368(2) 0.4362(6) 1.9570(3) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.7161(3) 1.0917(6) 1.5135(4) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.738798 1.079678 1.534738 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7048(3) 1.1269(6) 1.4725(4) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.6943(3) 0.1165(6) 1.8328(4) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.712084 0.081221 1.845353 0.057 Uiso 1 1 calc R U . . .
C27 C 0.9058(3) 0.3512(6) 1.8919(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.902072 0.301155 1.879157 0.050 Uiso 1 1 calc R U . . .
C102 C 0.8539(3) 1.0301(5) 1.4836(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.872332 0.996416 1.490439 0.044 Uiso 1 1 calc R U . . .
C55 C 0.5208(3) 0.6865(6) 1.5855(5) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.7017(3) 0.1315(6) 1.9929(4) 0.041(2) Uani 1 1 d . . . . .
C88 C 0.8931(3) 1.1050(7) 1.5588(3) 0.045(3) Uani 1 1 d . . . . .
H88A H 0.909865 1.066856 1.565246 0.054 Uiso 1 1 calc R U . . .
H88B H 0.903371 1.156744 1.566319 0.054 Uiso 1 1 calc R U . . .
C65 C 0.4958(3) 1.1487(8) 1.6375(5) 0.063(4) Uani 1 1 d . . . . .
C14 C 0.7287(3) 1.1532(7) 1.4636(4) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.6945(3) 1.0739(6) 1.5238(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.702600 1.049480 1.551909 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6722(3) 0.0339(6) 1.8662(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.650658 0.007954 1.850353 0.057 Uiso 1 1 calc R U . . .
H44B H 0.688403 -0.003803 1.870188 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8625(2) 0.3990(7) 1.8150(3) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.861758 0.343398 1.808256 0.053 Uiso 1 1 calc R U . . .
H26B H 0.870562 0.427013 1.799956 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7372(3) 0.1430(7) 2.0786(4) 0.047(3) Uani 1 1 d . . . . .
H54 H 0.749604 0.099730 2.081122 0.056 Uiso 1 1 calc R U . . .
C84 C 0.7328(2) 1.3721(5) 1.3193(4) 0.034(2) Uani 1 1 d . . . . .
H84A H 0.722614 1.378318 1.286535 0.041 Uiso 1 1 calc R U . . .
H84B H 0.748882 1.414351 1.335965 0.041 Uiso 1 1 calc R U . . .
C101 C 0.8331(3) 1.0623(6) 1.4336(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 0.840920 1.041153 1.416203 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9948(2) 0.4068(7) 2.0270(4) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.995573 0.363760 2.011682 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6697(3) 0.1032(6) 1.8380(4) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.6505(3) 1.1223(8) 1.4534(4) 0.060(4) Uani 1 1 d . . . . .
H9 H 0.627568 1.132040 1.432375 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8268(2) 0.4274(5) 1.7945(3) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.9149(2) 0.4944(6) 1.9294(4) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.916994 0.543683 1.942255 0.051 Uiso 1 1 calc R U . . .
C69 C 0.4378(3) 0.7807(8) 1.5351(6) 0.063(4) Uani 1 1 d . . . . .
C61 C 0.4109(3) 0.7725(7) 1.3983(5) 0.061(4) Uani 1 1 d . . . . .
C56 C 0.5347(3) 0.7337(7) 1.6598(5) 0.060(4) Uani 1 1 d . . . . .
H56A H 0.531026 0.698559 1.677635 0.072 Uiso 1 1 calc R U . . .
H56B H 0.557369 0.725493 1.669783 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6714(3) 1.1402(8) 1.4418(4) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.662604 1.161511 1.412770 0.072 Uiso 1 1 calc R U . . .
C78 C 0.4466(3) 0.6654(7) 1.4322(6) 0.071(4) Uani 1 1 d . . . . .
H78 H 0.437182 0.612428 1.426878 0.085 Uiso 1 1 calc R U . . .
C77 C 0.4454(3) 0.6937(7) 1.3914(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.438358 0.651922 1.368456 0.079 Uiso 1 1 calc R U . . .
C91 C 0.6777(2) 1.2037(5) 1.2850(3) 0.035(2) Uani 1 1 d . . . . .
H91A H 0.665845 1.157651 1.284180 0.042 Uiso 1 1 calc R U . . .
H91B H 0.670485 1.213399 1.253655 0.042 Uiso 1 1 calc R U . . .
C34 C 1.0220(3) 0.4262(8) 2.0707(4) 0.062(3) Uani 1 1 d . . . . .
H34 H 1.040854 0.394232 2.084900 0.074 Uiso 1 1 calc R U . . .
C59 C 0.5875(3) 1.0871(8) 1.6965(4) 0.057(3) Uani 1 1 d . . . . .
C57 C 0.5578(3) 0.8645(7) 1.6868(4) 0.053(3) Uani 1 1 d . . . . .
C60 C 0.4040(3) 0.7828(8) 1.3263(6) 0.079(5) Uani 1 1 d . . . . .
H60A H 0.398562 0.737509 1.306435 0.094 Uiso 1 1 calc R U . . .
H60B H 0.383008 0.806830 1.316488 0.094 Uiso 1 1 calc R U . . .
C40 C 0.6431(3) 0.1539(7) 1.8178(4) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.625485 0.143394 1.819350 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7195(4) 1.2103(8) 1.4303(4) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.697881 1.231018 1.411867 0.075 Uiso 1 1 calc R U . . .
C71 C 0.4638(3) 0.6654(7) 1.5425(5) 0.062(4) Uani 1 1 d . . . . .
H71 H 0.452071 0.614902 1.535110 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9666(3) 0.5153(9) 2.0299(4) 0.062(3) Uani 1 1 d . . . . .
H36 H 0.948021 0.547842 2.017460 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6424(3) 0.2198(7) 1.7956(4) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.624789 0.255547 1.783223 0.061 Uiso 1 1 calc R U . . .
C72 C 0.4768(3) 0.6927(7) 1.5897(6) 0.073(5) Uani 1 1 d . . . . .
H72 H 0.475220 0.651301 1.607322 0.087 Uiso 1 1 calc R U . . .
C67 C 0.4680(3) 0.9272(10) 1.6404(5) 0.066(4) Uani 1 1 d . . . . .
C58 C 0.5767(3) 0.9849(9) 1.7320(4) 0.065(4) Uani 1 1 d . . . . .
H58A H 0.597875 0.964890 1.740080 0.078 Uiso 1 1 calc R U . . .
H58B H 0.579173 0.992161 1.760600 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7253(3) 0.1086(7) 1.9864(4) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.748049 0.116361 2.009968 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7825(4) 1.1557(10) 1.4806(7) 0.084(5) Uani 1 1 d . . . . .
H17 H 0.804357 1.136649 1.498688 0.101 Uiso 1 1 calc R U . . .
C62 C 0.4960(3) 0.6227(8) 1.5120(5) 0.075(5) Uani 1 1 d . . . . .
H62A H 0.485246 0.571602 1.504060 0.089 Uiso 1 1 calc R U . . .
H62B H 0.519558 0.613898 1.526013 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7603(4) 1.1248(8) 1.4876(6) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.767130 1.084282 1.508977 0.085 Uiso 1 1 calc R U . . .
C76 C 0.5517(3) 1.1873(8) 1.6847(5) 0.069(4) Uani 1 1 d . . . . .
H76 H 0.558712 1.233941 1.704558 0.083 Uiso 1 1 calc R U . . .
C75 C 0.5468(3) 1.1157(9) 1.7064(5) 0.068(4) Uani 1 1 d . . . . .
H75 H 0.552489 1.128264 1.737024 0.081 Uiso 1 1 calc R U . . .
C66 C 0.4951(4) 1.0488(9) 1.6843(6) 0.078(4) Uani 1 1 d . . . . .
H66A H 0.471987 1.065965 1.667056 0.094 Uiso 1 1 calc R U . . .
H66B H 0.505279 1.054905 1.717108 0.094 Uiso 1 1 calc R U . . .
C73 C 0.5102(3) 0.8341(9) 1.6812(5) 0.068(4) Uani 1 1 d . . . . .
H73 H 0.510830 0.795386 1.701940 0.081 Uiso 1 1 calc R U . . .
C35 C 0.9962(3) 0.5291(9) 2.0741(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.996610 0.572114 2.090460 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7437(4) 1.2350(9) 1.4259(5) 0.073(5) Uani 1 1 d . . . . .
H16 H 0.737322 1.273092 1.403405 0.088 Uiso 1 1 calc R U . . .
C74 C 0.5231(3) 0.9136(9) 1.7048(5) 0.067(4) Uani 1 1 d . . . . .
H74 H 0.529590 0.912745 1.736425 0.080 Uiso 1 1 calc R U . . .
C64 C 0.5092(4) 1.2726(9) 1.6154(6) 0.088(5) Uani 1 1 d . . . . .
H64A H 0.484892 1.275079 1.594899 0.105 Uiso 1 1 calc R U . . .
H64B H 0.517324 1.316280 1.636956 0.105 Uiso 1 1 calc R U . . .
C70 C 0.4160(3) 0.7146(8) 1.4636(6) 0.086(5) Uani 1 1 d . . . . .
H70A H 0.406423 0.662597 1.458871 0.103 Uiso 1 1 calc R U . . .
H70B H 0.398349 0.752838 1.453025 0.103 Uiso 1 1 calc R U . . .
C22 C 0.8068(2) 0.3824(5) 1.8003(3) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.815392 0.337333 1.818595 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7739(2) 0.4039(5) 1.7789(3) 0.0288(19) Uani 1 1 d . . . . .
H21 H 0.759864 0.372605 1.781680 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7826(2) 0.5191(5) 1.7492(3) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.774759 0.566314 1.732888 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6397(3) 0.9971(5) 1.5233(3) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.4937(2) 0.6577(6) 1.5456(4) 0.060(3) Uani 1 1 d . . . . .
N22 N 0.4416(2) 0.7260(6) 1.5122(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.4556(2) 0.7585(6) 1.5811(5) 0.071(4) Uani 1 1 d . . . . .
N8 N 0.5114(2) 0.7138(6) 1.6110(4) 0.058(3) Uani 1 1 d . . . . .
N20 N 0.4761(2) 0.8516(6) 1.6422(4) 0.060(3) Uani 1 1 d . . . . .
N9 N 0.5315(2) 0.8121(6) 1.6695(4) 0.061(3) Uani 1 1 d . . . . .
N10 N 0.5515(2) 0.9279(7) 1.7046(4) 0.060(3) Uani 1 1 d . . . . .
N19 N 0.4953(3) 0.9666(7) 1.6751(4) 0.068(3) Uani 1 1 d . . . . .
N18 N 0.5118(3) 1.0985(6) 1.6732(4) 0.061(3) Uani 1 1 d . . . . .
C68 C 0.4527(3) 0.7944(9) 1.6140(6) 0.079(5) Uani 1 1 d . . . . .
H68A H 0.430548 0.817904 1.597404 0.095 Uiso 1 1 calc R U . . .
H68B H 0.453954 0.753522 1.633867 0.095 Uiso 1 1 calc R U . . .
C63 C 0.4999(3) 0.6952(8) 1.4560(5) 0.069(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 35.14(14) . . ?
O7 U1 O8 70.3(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 142.2(2) . . ?
O7 U1 O16 147.1(2) . . ?
O8 U1 U3 36.50(16) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 142.2(2) . . ?
O12 U1 U3 112.87(15) . . ?
O12 U1 O16 67.6(2) . . ?
O10 U1 U3 108.12(15) . . ?
O10 U1 O12 138.2(2) . . ?
O10 U1 O16 70.7(2) . . ?
O2 U1 U3 82.1(2) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O8 88.0(3) . . ?
O2 U1 O12 87.3(3) . . ?
O2 U1 O10 90.6(3) . . ?
O2 U1 O16 86.0(3) . . ?
O1 U1 U3 101.7(2) . . ?
O1 U1 O7 92.0(3) . . ?
O1 U1 O8 94.9(3) . . ?
O1 U1 O12 91.5(3) . . ?
O1 U1 O10 88.0(3) . . ?
O1 U1 O2 176.2(3) . . ?
O1 U1 O16 90.2(3) . . ?
O16 U1 U3 168.1(2) . . ?
O7 U2 U3 35.28(15) . . ?
O7 U2 O14 163.1(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O15 144.0(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 C37 169.8(2) . . ?
O14 U2 U3 161.54(14) . . ?
O14 U2 C37 26.0(2) . . ?
O13 U2 U3 120.47(17) . . ?
O13 U2 O14 78.0(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 103.9(2) . . ?
O3 U2 U3 91.9(2) . . ?
O3 U2 O7 94.3(3) . . ?
O3 U2 O14 87.7(3) . . ?
O3 U2 O13 89.6(3) . . ?
O3 U2 O15 94.2(3) . . ?
O3 U2 O9 89.7(3) . . ?
O3 U2 C37 90.4(3) . . ?
O4 U2 U3 92.5(2) . . ?
O4 U2 O7 89.2(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O13 88.0(3) . . ?
O4 U2 O3 175.6(3) . . ?
O4 U2 O15 84.5(3) . . ?
O4 U2 O9 93.9(3) . . ?
O4 U2 C37 86.6(3) . . ?
O15 U2 U3 109.54(15) . . ?
O15 U2 O14 52.1(2) . . ?
O15 U2 C37 26.1(2) . . ?
O9 U2 U3 37.66(18) . . ?
O9 U2 O14 123.9(2) . . ?
O9 U2 O13 158.1(3) . . ?
O9 U2 O15 72.2(2) . . ?
O9 U2 C37 98.0(2) . . ?
C37 U2 U3 135.57(17) . . ?
U2 U3 U1 69.401(10) . . ?
O7 U3 U1 35.07(14) . . ?
O7 U3 U2 34.65(15) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.6(2) . . ?
O7 U3 O18 145.0(2) . . ?
O7 U3 O17 143.9(2) . . ?
O8 U3 U1 37.04(15) . . ?
O8 U3 U2 105.33(15) . . ?
O8 U3 O9 142.3(2) . . ?
O8 U3 O18 74.6(2) . . ?
O8 U3 O17 145.4(2) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.8(2) . . ?
O6 U3 O7 91.9(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O17 86.7(4) . . ?
O9 U3 U1 106.03(16) . . ?
O9 U3 U2 36.96(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 72.3(3) . . ?
O18 U3 U1 110.07(16) . . ?
O18 U3 U2 177.5(2) . . ?
O18 U3 O17 70.9(3) . . ?
O5 U3 U1 100.2(3) . . ?
O5 U3 U2 92.5(2) . . ?
O5 U3 O7 94.2(3) . . ?
O5 U3 O8 90.1(3) . . ?
O5 U3 O6 173.9(4) . . ?
O5 U3 O9 90.9(4) . . ?
O5 U3 O18 89.9(3) . . ?
O5 U3 O17 87.8(4) . . ?
O17 U3 U1 171.9(3) . . ?
O17 U3 U2 109.30(19) . . ?
U1 O7 U3 109.8(2) . . ?
U2 O7 U1 138.9(3) . . ?
U2 O7 U3 110.1(2) . . ?
U3 O8 U1 106.5(2) . . ?
C37 O14 U2 93.0(5) . . ?
C19 O12 U1 142.5(6) . . ?
C1 O10 U1 130.5(6) . . ?
C19 O13 U2 133.8(5) . . ?
C37 O15 U2 94.8(5) . . ?
U2 O9 U3 105.4(3) . . ?
C55 O18 U3 127.1(6) . . ?
U1 O16 H16A 109.1 . . ?
U1 O16 H16B 109.5 . . ?
H16A O16 H16B 104.4 . . ?
O12 C19 O13 117.4(7) . . ?
O12 C19 C20 123.9(7) . . ?
O13 C19 C20 118.7(7) . . ?
H89A C89 H89B 107.7 . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N38 C89 N31 113.9(8) . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
C97 N26 C84 121.2(7) . . ?
C83 N26 C97 111.1(8) . . ?
C83 N26 C84 121.9(8) . . ?
C89 N38 C101 121.9(8) . . ?
C79 N38 C89 122.0(8) . . ?
C79 N38 C101 113.2(8) . . ?
C31 N3 C26 120.4(9) . . ?
C27 N3 C31 120.5(9) . . ?
C27 N3 C26 118.9(8) . . ?
C86 N28 C95 124.1(8) . . ?
C85 N28 C86 122.4(8) . . ?
C85 N28 C95 110.8(7) . . ?
C97 N33 C91 121.9(7) . . ?
C92 N33 C97 111.7(8) . . ?
C92 N33 C91 122.4(8) . . ?
C94 N35 C99 113.8(8) . . ?
C94 N35 C93 119.9(8) . . ?
C99 N35 C93 123.5(9) . . ?
C16 N2 C17 115.3(12) . . ?
C79 N37 C80 121.6(9) . . ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 124.3(9) . . ?
C65 N17 C76 111.1(12) . . ?
C65 N17 C64 120.0(11) . . ?
C76 N17 C64 123.4(12) . . ?
C13 N1 C8 122.2(8) . . ?
C13 N1 C9 120.6(9) . . ?
C9 N1 C8 117.1(9) . . ?
C45 N5 C49 122.1(9) . . ?
C45 N5 C44 117.9(10) . . ?
C49 N5 C44 119.9(9) . . ?
C59 N11 C58 123.1(11) . . ?
C59 N11 C75 114.4(13) . . ?
C58 N11 C75 121.9(12) . . ?
C90 N31 C89 122.0(8) . . ?
C90 N31 C95 112.4(7) . . ?
C95 N31 C89 124.9(8) . . ?
C94 N36 C100 113.2(8) . . ?
C94 N36 C88 121.2(9) . 7_678 ?
C88 N36 C100 123.4(9) 7_678 . ?
C92 N34 C98 111.1(8) . . ?
C92 N34 C93 123.4(9) . . ?
C93 N34 C98 124.0(9) . . ?
C87 N29 C86 122.4(9) . . ?
C87 N29 C101 114.2(8) . . ?
C101 N29 C86 122.3(8) . . ?
C81 N23 C80 121.5(9) . 7_678 ?
C81 N23 C100 112.0(8) . . ?
C100 N23 C80 122.9(9) . 7_678 ?
C83 N25 C98 112.8(8) . . ?
C83 N25 C82 121.0(8) . . ?
C82 N25 C98 121.2(8) . . ?
C90 N32 C96 111.8(7) . . ?
C90 N32 C91 119.8(8) . . ?
C91 N32 C96 123.3(8) . . ?
C85 N27 C96 112.9(7) . . ?
C85 N27 C84 122.1(8) . . ?
C84 N27 C96 123.8(8) . . ?
O14 C37 U2 60.9(5) . . ?
O14 C37 O15 120.0(8) . . ?
O14 C37 C38 121.7(8) . . ?
O15 C37 U2 59.1(5) . . ?
O15 C37 C38 118.3(8) . . ?
C38 C37 U2 175.4(7) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.6 . . ?
H17A O17 H17B 104.3 . . ?
C81 N24 C99 113.1(8) . . ?
C81 N24 C82 122.9(9) . . ?
C99 N24 C82 122.7(9) . . ?
C52 N6 C53 116.6(10) . . ?
N26 C97 H97 111.3 . . ?
N26 C97 C98 104.7(7) . . ?
N33 C97 N26 113.9(7) . . ?
N33 C97 H97 111.3 . . ?
N33 C97 C98 103.8(7) . . ?
C98 C97 H97 111.3 . . ?
C21 C20 C19 120.6(8) . . ?
C25 C20 C19 118.8(8) . . ?
C25 C20 C21 120.5(8) . . ?
C87 N30 C102 113.2(8) . . ?
C87 N30 C88 120.7(9) . . ?
C88 N30 C102 123.3(9) . . ?
N34 C98 N25 113.4(8) . . ?
N34 C98 C97 104.2(7) . . ?
N34 C98 H98 112.0 . . ?
N25 C98 C97 102.5(7) . . ?
N25 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C61 N13 C77 113.6(13) . . ?
C61 N13 C60 122.3(11) . . ?
C60 N13 C77 121.9(13) . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
N23 C80 N37 114.2(8) 7_678 . ?
N23 C80 H80A 108.7 7_678 . ?
N23 C80 H80B 108.7 7_678 . ?
H80A C80 H80B 107.6 . . ?
C77 N16 C64 121.2(13) . 5_678 ?
C63 N16 C77 111.8(12) . . ?
C63 N16 C64 118.6(11) . 5_678 ?
C78 N15 C62 123.1(12) . . ?
C63 N15 C78 111.6(13) . . ?
C63 N15 C62 123.1(11) . . ?
N35 C94 N36 106.1(8) . . ?
O33 C94 N35 127.5(10) . . ?
O33 C94 N36 126.4(10) . . ?
C59 N12 C60 125.6(11) . 5_678 ?
C59 N12 C76 109.9(12) . . ?
C60 N12 C76 121.7(11) 5_678 . ?
O27 C81 N23 126.8(10) . . ?
O27 C81 N24 124.5(10) . . ?
N23 C81 N24 108.6(9) . . ?
O10 C1 C2 116.2(9) . . ?
O11 C1 O10 123.0(9) . . ?
O11 C1 C2 120.7(9) . . ?
N5 C45 H45 120.4 . . ?
N5 C45 C46 119.3(11) . . ?
C46 C45 H45 120.4 . . ?
C35 N4 C34 116.6(11) . . ?
C43 C38 C37 120.4(8) . . ?
C43 C38 C39 120.5(9) . . ?
C39 C38 C37 119.0(9) . . ?
C51 C50 C47 121.5(9) . . ?
C54 C50 C51 117.9(10) . . ?
C54 C50 C47 120.5(9) . . ?
O28 C83 N26 123.8(10) . . ?
O28 C83 N25 127.8(10) . . ?
N25 C83 N26 108.3(8) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(9) . . ?
C5 C6 H6 120.3 . . ?
C61 N14 C78 110.6(13) . . ?
C61 N14 C70 119.0(11) . . ?
C70 N14 C78 126.6(12) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(10) . . ?
C47 C46 H46 119.7 . . ?
O31 C90 N31 125.4(9) . . ?
O31 C90 N32 126.5(9) . . ?
N32 C90 N31 108.1(7) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(9) . . ?
C25 C24 H24 120.1 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 N1 113.6(7) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
O30 C87 N29 128.7(11) . . ?
O30 C87 N30 124.0(10) . . ?
N29 C87 N30 107.0(8) . . ?
C33 C32 C29 120.2(10) . . ?
C36 C32 C29 122.4(10) . . ?
C36 C32 C33 117.2(10) . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.3(10) . . ?
C2 C3 H3 118.8 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.3(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
N32 C96 H96 112.2 . . ?
N32 C96 C95 103.8(7) . . ?
N27 C96 N32 113.7(7) . . ?
N27 C96 H96 112.2 . . ?
N27 C96 C95 102.2(7) . . ?
C95 C96 H96 112.2 . . ?
O29 C85 N28 124.9(9) . . ?
O29 C85 N27 126.0(9) . . ?
N27 C85 N28 109.1(8) . . ?
N6 C53 H53 118.8 . . ?
C54 C53 N6 122.5(11) . . ?
C54 C53 H53 118.8 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.6(9) . . ?
C2 C7 H7 119.2 . . ?
N6 C52 H52 116.2 . . ?
N6 C52 C51 127.5(12) . . ?
C51 C52 H52 116.2 . . ?
O26 C79 N38 126.6(9) . . ?
O26 C79 N37 126.4(10) . . ?
N38 C79 N37 107.0(9) . . ?
C38 C43 H43 120.1 . . ?
C38 C43 C42 119.8(9) . . ?
C42 C43 H43 120.1 . . ?
N3 C31 H31 120.1 . . ?
N3 C31 C30 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
N35 C99 H99 111.4 . . ?
N35 C99 C100 103.8(8) . . ?
N24 C99 N35 115.9(9) . . ?
N24 C99 H99 111.4 . . ?
N24 C99 C100 102.3(8) . . ?
C100 C99 H99 111.4 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(9) . . ?
C3 C2 C1 121.5(9) . . ?
C7 C2 C1 120.6(9) . . ?
C7 C2 C3 117.9(9) . . ?
O32 C92 N33 125.0(9) . . ?
O32 C92 N34 126.0(10) . . ?
N33 C92 N34 109.0(8) . . ?
N28 C95 C96 104.7(7) . . ?
N28 C95 H95 111.2 . . ?
N31 C95 N28 114.4(8) . . ?
N31 C95 C96 103.7(7) . . ?
N31 C95 H95 111.2 . . ?
C96 C95 H95 111.2 . . ?
C50 C51 H51 121.8 . . ?
C52 C51 C50 116.4(11) . . ?
C52 C51 H51 121.8 . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N34 C93 N35 114.1(8) . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
N25 C82 N24 113.5(8) . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N36 C100 C99 102.9(8) . . ?
N36 C100 H100 111.9 . . ?
N23 C100 N36 113.6(9) . . ?
N23 C100 C99 103.9(8) . . ?
N23 C100 H100 111.9 . . ?
C99 C100 H100 111.9 . . ?
N5 C49 H49 119.8 . . ?
N5 C49 C48 120.4(10) . . ?
C48 C49 H49 119.8 . . ?
C28 C29 C32 121.7(9) . . ?
C30 C29 C32 120.9(10) . . ?
C30 C29 C28 117.4(9) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(10) . . ?
C13 C12 H12 119.7 . . ?
C12 C11 C14 120.3(11) . . ?
C10 C11 C12 117.5(10) . . ?
C10 C11 C14 122.1(10) . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(10) . . ?
C41 C42 H42 119.8 . . ?
N3 C27 C28 120.2(9) . . ?
N3 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
N37 C102 N30 114.2(8) . . ?
N37 C102 H102 112.0 . . ?
N37 C102 C101 104.5(8) . . ?
N30 C102 H102 112.0 . . ?
N30 C102 C101 101.4(8) . . ?
C101 C102 H102 112.0 . . ?
O18 C55 N7 126.1(14) . . ?
O18 C55 N8 125.4(13) . . ?
N7 C55 N8 108.5(11) . . ?
C46 C47 C50 120.6(9) . . ?
C46 C47 C48 117.6(10) . . ?
C48 C47 C50 121.7(10) . . ?
N36 C88 N30 114.0(9) 7_678 . ?
N36 C88 H88A 108.7 7_678 . ?
N36 C88 H88B 108.7 7_678 . ?
N30 C88 H88A 108.7 . . ?
N30 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
O24 C65 N17 124.4(14) . . ?
O24 C65 N18 127.5(15) . . ?
N18 C65 N17 108.1(11) . . ?
C15 C14 C11 120.4(12) . . ?
C18 C14 C11 122.4(11) . . ?
C18 C14 C15 117.2(12) . . ?
N1 C13 C12 120.7(10) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N5 C44 C41 108.0(8) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.2(8) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C50 C54 H54 120.5 . . ?
C53 C54 C50 119.1(10) . . ?
C53 C54 H54 120.5 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 112.8(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N38 C101 C102 102.0(8) . . ?
N38 C101 H101 111.6 . . ?
N29 C101 N38 115.3(8) . . ?
N29 C101 C102 104.1(8) . . ?
N29 C101 H101 111.6 . . ?
C102 C101 H101 111.6 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.1(11) . . ?
C34 C33 H33 120.5 . . ?
C42 C41 C44 120.0(10) . . ?
C40 C41 C42 119.1(10) . . ?
C40 C41 C44 120.9(10) . . ?
N1 C9 H9 120.0 . . ?
N1 C9 C10 120.1(11) . . ?
C10 C9 H9 120.0 . . ?
C24 C23 C26 119.5(9) . . ?
C24 C23 C22 121.0(9) . . ?
C22 C23 C26 119.4(9) . . ?
C31 C30 C29 121.4(10) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O22 C69 N22 127.8(15) . . ?
O22 C69 N21 123.0(14) . . ?
N22 C69 N21 108.9(12) . . ?
O21 C61 N13 127.2(14) . . ?
O21 C61 N14 125.3(15) . . ?
N13 C61 N14 107.5(11) . . ?
H56A C56 H56B 107.8 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N9 C56 N8 113.2(10) . . ?
C11 C10 C9 120.3(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N15 C78 H78 111.6 . . ?
N15 C78 C77 103.3(11) . . ?
N14 C78 N15 113.8(11) . . ?
N14 C78 H78 111.6 . . ?
N14 C78 C77 104.5(11) . . ?
C77 C78 H78 111.6 . . ?
N13 C77 C78 102.9(12) . . ?
N13 C77 H77 111.9 . . ?
N16 C77 N13 113.8(10) . . ?
N16 C77 C78 103.8(11) . . ?
N16 C77 H77 111.9 . . ?
C78 C77 H77 111.9 . . ?
N33 C91 H91A 109.1 . . ?
N33 C91 H91B 109.1 . . ?
N32 C91 N33 112.4(8) . . ?
N32 C91 H91A 109.1 . . ?
N32 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
N4 C34 C33 124.0(12) . . ?
N4 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N11 C59 N12 110.2(12) . . ?
O20 C59 N11 128.1(13) . . ?
O20 C59 N12 121.6(13) . . ?
O19 C57 N9 125.1(12) . . ?
O19 C57 N10 127.9(12) . . ?
N10 C57 N9 107.0(10) . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
N12 C60 N13 113.7(11) 5_678 . ?
N12 C60 H60A 108.8 5_678 . ?
N12 C60 H60B 108.8 5_678 . ?
H60A C60 H60B 107.7 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.5(10) . . ?
C39 C40 H40 119.8 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(14) . . ?
C16 C15 H15 121.5 . . ?
C72 C71 H71 111.3 . . ?
N7 C71 H71 111.3 . . ?
N7 C71 C72 102.7(10) . . ?
N22 C71 H71 111.3 . . ?
N22 C71 C72 104.7(11) . . ?
N22 C71 N7 114.9(11) . . ?
C32 C36 H36 121.1 . . ?
C32 C36 C35 117.8(12) . . ?
C35 C36 H36 121.1 . . ?
C38 C39 C40 119.5(10) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C71 C72 H72 111.4 . . ?
N21 C72 C71 103.7(12) . . ?
N21 C72 H72 111.4 . . ?
N21 C72 N8 114.2(10) . . ?
N8 C72 C71 104.3(11) . . ?
N8 C72 H72 111.4 . . ?
O23 C67 N20 125.6(15) . . ?
O23 C67 N19 125.4(15) . . ?
N20 C67 N19 109.0(12) . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N10 C58 N11 114.3(10) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
C49 C48 C47 119.9(11) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
N2 C17 H17 118.2 . . ?
N2 C17 C18 123.6(16) . . ?
C18 C17 H17 118.2 . . ?
N15 C62 H62A 108.2 . . ?
N15 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 116.2(11) . . ?
N7 C62 H62A 108.2 . . ?
N7 C62 H62B 108.2 . . ?
C14 C18 C17 120.1(14) . . ?
C14 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N17 C76 N12 113.9(13) . . ?
N17 C76 H76 111.4 . . ?
N17 C76 C75 104.1(10) . . ?
N12 C76 H76 111.4 . . ?
N12 C76 C75 104.3(10) . . ?
C75 C76 H76 111.4 . . ?
N11 C75 C76 101.1(11) . . ?
N11 C75 H75 111.7 . . ?
C76 C75 H75 111.7 . . ?
N18 C75 N11 116.9(11) . . ?
N18 C75 C76 102.9(11) . . ?
N18 C75 H75 111.7 . . ?
H66A C66 H66B 107.4 . . ?
N19 C66 H66A 108.4 . . ?
N19 C66 H66B 108.4 . . ?
N18 C66 H66A 108.4 . . ?
N18 C66 H66B 108.4 . . ?
N18 C66 N19 115.6(11) . . ?
C74 C73 H73 111.2 . . ?
N20 C73 H73 111.2 . . ?
N20 C73 C74 102.6(11) . . ?
N9 C73 H73 111.2 . . ?
N9 C73 C74 105.0(11) . . ?
N9 C73 N20 115.0(12) . . ?
N4 C35 C36 125.3(13) . . ?
N4 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
N2 C16 C15 126.6(14) . . ?
N2 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
C73 C74 H74 111.7 . . ?
N10 C74 C73 103.7(11) . . ?
N10 C74 H74 111.7 . . ?
N10 C74 N19 113.5(11) . . ?
N19 C74 C73 104.0(12) . . ?
N19 C74 H74 111.7 . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.7(11) 5_678 . ?
N16 C64 H64A 109.1 5_678 . ?
N16 C64 H64B 109.1 5_678 . ?
H64A C64 H64B 107.8 . . ?
N14 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
N14 C70 N22 113.6(10) . . ?
H70A C70 H70B 107.7 . . ?
N22 C70 H70A 108.8 . . ?
N22 C70 H70B 108.8 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 119.9(8) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(8) . . ?
C22 C21 H21 120.5 . . ?
C20 C25 C24 119.7(9) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C6 C5 C8 121.3(9) . . ?
C4 C5 C6 119.4(8) . . ?
C4 C5 C8 119.2(9) . . ?
C55 N7 C71 112.5(12) . . ?
C55 N7 C62 121.5(10) . . ?
C62 N7 C71 126.0(11) . . ?
C69 N22 C71 111.5(13) . . ?
C69 N22 C70 119.9(11) . . ?
C71 N22 C70 123.4(12) . . ?
C69 N21 C72 109.4(13) . . ?
C69 N21 C68 124.7(12) . . ?
C68 N21 C72 125.9(14) . . ?
C55 N8 C56 123.7(9) . . ?
C55 N8 C72 110.3(12) . . ?
C56 N8 C72 122.2(12) . . ?
C67 N20 C73 113.0(12) . . ?
C67 N20 C68 122.9(12) . . ?
C68 N20 C73 123.4(12) . . ?
C57 N9 C56 120.0(9) . . ?
C57 N9 C73 112.1(11) . . ?
C73 N9 C56 122.9(10) . . ?
C57 N10 C58 120.2(10) . . ?
C57 N10 C74 111.5(11) . . ?
C58 N10 C74 125.2(12) . . ?
C67 N19 C66 123.6(12) . . ?
C67 N19 C74 111.2(13) . . ?
C66 N19 C74 124.8(13) . . ?
C65 N18 C75 113.2(12) . . ?
C65 N18 C66 123.2(12) . . ?
C66 N18 C75 121.2(13) . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.8(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
N16 C63 N15 108.0(11) . . ?
O25 C63 N16 127.6(15) . . ?
O25 C63 N15 124.4(15) . . ?
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 3.7207(5) . ?
U1 O7 2.272(6) . ?
U1 O8 2.337(6) . ?
U1 O12 2.445(6) . ?
U1 O10 2.406(6) . ?
U1 O2 1.781(6) . ?
U1 O1 1.779(7) . ?
U1 O16 2.458(7) . ?
U2 U3 3.7011(5) . ?
U2 O7 2.240(6) . ?
U2 O14 2.524(6) . ?
U2 O13 2.336(6) . ?
U2 O3 1.781(7) . ?
U2 O4 1.764(7) . ?
U2 O15 2.482(7) . ?
U2 O9 2.308(7) . ?
U2 C37 2.884(9) . ?
U3 O7 2.276(6) . ?
U3 O8 2.308(6) . ?
U3 O6 1.779(8) . ?
U3 O9 2.345(7) . ?
U3 O18 2.488(7) . ?
U3 O5 1.773(9) . ?
U3 O17 2.509(8) . ?
O22 C69 1.244(15) . ?
O14 C37 1.268(11) . ?
O12 C19 1.265(9) . ?
O10 C1 1.291(12) . ?
O13 C19 1.315(10) . ?
O15 C37 1.274(10) . ?
O29 C85 1.233(11) . ?
O18 C55 1.211(13) . ?
O16 H16A 0.8622 . ?
O16 H16B 0.8623 . ?
C19 C20 1.414(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 N38 1.434(12) . ?
C89 N31 1.445(12) . ?
O26 C79 1.215(12) . ?
O19 C57 1.216(13) . ?
N26 C97 1.454(12) . ?
N26 C83 1.386(12) . ?
N26 C84 1.454(11) . ?
N38 C79 1.373(13) . ?
N38 C101 1.445(13) . ?
N3 C31 1.351(12) . ?
N3 C27 1.344(12) . ?
N3 C26 1.482(12) . ?
O30 C87 1.202(12) . ?
O32 C92 1.241(12) . ?
N28 C86 1.450(11) . ?
N28 C85 1.366(11) . ?
N28 C95 1.456(11) . ?
N33 C97 1.438(11) . ?
N33 C92 1.356(12) . ?
N33 C91 1.454(12) . ?
N35 C94 1.395(13) . ?
N35 C99 1.430(12) . ?
N35 C93 1.443(12) . ?
N2 C17 1.33(2) . ?
N2 C16 1.31(2) . ?
O23 C67 1.233(16) . ?
O11 C1 1.225(12) . ?
O28 C83 1.227(12) . ?
O31 C90 1.202(11) . ?
O27 C81 1.227(12) . ?
N37 C80 1.442(12) . ?
N37 C79 1.378(12) . ?
N37 C102 1.410(13) . ?
N17 C65 1.408(18) . ?
N17 C76 1.438(17) . ?
N17 C64 1.482(19) . ?
N1 C8 1.518(12) . ?
N1 C13 1.310(13) . ?
N1 C9 1.353(13) . ?
N5 C45 1.334(13) . ?
N5 C49 1.336(15) . ?
N5 C44 1.500(13) . ?
N11 C59 1.308(17) . ?
N11 C58 1.445(18) . ?
N11 C75 1.471(15) . ?
N31 C90 1.385(12) . ?
N31 C95 1.442(11) . ?
N36 C94 1.396(13) . ?
N36 C100 1.453(14) . ?
N36 C88 1.437(12) 7_678 ?
N34 C98 1.440(12) . ?
N34 C92 1.369(13) . ?
N34 C93 1.416(13) . ?
N29 C87 1.343(12) . ?
N29 C86 1.450(12) . ?
N29 C101 1.443(12) . ?
N23 C80 1.441(13) 7_678 ?
N23 C81 1.355(13) . ?
N23 C100 1.435(13) . ?
O20 C59 1.236(15) . ?
N25 C98 1.474(12) . ?
N25 C83 1.344(13) . ?
N25 C82 1.446(12) . ?
O33 C94 1.204(12) . ?
N32 C90 1.375(12) . ?
N32 C96 1.457(11) . ?
N32 C91 1.453(12) . ?
N27 C96 1.453(11) . ?
N27 C85 1.361(12) . ?
N27 C84 1.445(11) . ?
C37 C38 1.505(12) . ?
O17 H17A 0.8641 . ?
O17 H17B 0.8646 . ?
N24 C81 1.370(13) . ?
N24 C99 1.428(13) . ?
N24 C82 1.451(13) . ?
N6 C53 1.363(15) . ?
N6 C52 1.290(15) . ?
O24 C65 1.197(15) . ?
C97 H97 0.9900 . ?
C97 C98 1.522(12) . ?
C20 C21 1.400(12) . ?
C20 C25 1.381(13) . ?
O21 C61 1.222(15) . ?
N30 C87 1.392(14) . ?
N30 C102 1.470(12) . ?
N30 C88 1.440(13) . ?
C98 H98 0.9900 . ?
N13 C61 1.339(18) . ?
N13 C77 1.447(16) . ?
N13 C60 1.438(19) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
N16 C77 1.431(15) . ?
N16 C64 1.45(2) 5_678 ?
N16 C63 1.355(18) . ?
N15 C78 1.440(15) . ?
N15 C62 1.456(18) . ?
N15 C63 1.373(18) . ?
N12 C59 1.380(17) . ?
N12 C60 1.437(17) 5_678 ?
N12 C76 1.474(16) . ?
C1 C2 1.477(13) . ?
C45 H45 0.9400 . ?
C45 C46 1.395(15) . ?
O25 C63 1.209(14) . ?
N4 C34 1.328(18) . ?
N4 C35 1.301(18) . ?
C38 C43 1.371(13) . ?
C38 C39 1.374(14) . ?
C50 C51 1.419(14) . ?
C50 C47 1.480(15) . ?
C50 C54 1.397(14) . ?
C6 H6 0.9400 . ?
C6 C7 1.401(13) . ?
C6 C5 1.408(13) . ?
N14 C61 1.411(17) . ?
N14 C78 1.436(16) . ?
N14 C70 1.42(2) . ?
C46 H46 0.9400 . ?
C46 C47 1.381(15) . ?
C4 H4 0.9400 . ?
C4 C3 1.385(14) . ?
C4 C5 1.403(15) . ?
C24 H24 0.9400 . ?
C24 C23 1.372(14) . ?
C24 C25 1.398(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C5 1.517(12) . ?
C32 C29 1.494(13) . ?
C32 C33 1.409(14) . ?
C32 C36 1.380(16) . ?
C3 H3 0.9400 . ?
C3 C2 1.395(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C96 H96 0.9900 . ?
C96 C95 1.544(13) . ?
C53 H53 0.9400 . ?
C53 C54 1.361(16) . ?
C7 H7 0.9400 . ?
C7 C2 1.384(13) . ?
C52 H52 0.9400 . ?
C52 C51 1.344(16) . ?
C43 H43 0.9400 . ?
C43 C42 1.374(14) . ?
C31 H31 0.9400 . ?
C31 C30 1.366(14) . ?
C99 H99 0.9900 . ?
C99 C100 1.565(14) . ?
C28 H28 0.9400 . ?
C28 C29 1.380(15) . ?
C28 C27 1.379(15) . ?
C95 H95 0.9900 . ?
C51 H51 0.9400 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C100 H100 0.9900 . ?
C49 H49 0.9400 . ?
C49 C48 1.372(16) . ?
C29 C30 1.376(14) . ?
C12 H12 0.9400 . ?
C12 C11 1.375(15) . ?
C12 C13 1.381(14) . ?
C11 C14 1.490(15) . ?
C11 C10 1.372(16) . ?
C42 H42 0.9400 . ?
C42 C41 1.382(15) . ?
C27 H27 0.9400 . ?
C102 H102 0.9900 . ?
C102 C101 1.556(13) . ?
C55 N7 1.355(16) . ?
C55 N8 1.357(17) . ?
C47 C48 1.403(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C65 N18 1.350(17) . ?
C14 C15 1.402(17) . ?
C14 C18 1.366(19) . ?
C13 H13 0.9400 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C41 1.522(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C23 1.555(13) . ?
C54 H54 0.9400 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C101 H101 0.9900 . ?
C33 H33 0.9400 . ?
C33 C34 1.378(16) . ?
C41 C40 1.381(16) . ?
C9 H9 0.9400 . ?
C9 C10 1.382(16) . ?
C23 C22 1.380(14) . ?
C30 H30 0.9400 . ?
C69 N22 1.341(17) . ?
C69 N21 1.395(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 N8 1.463(17) . ?
C56 N9 1.422(16) . ?
C10 H10 0.9400 . ?
C78 H78 0.9900 . ?
C78 C77 1.52(2) . ?
C77 H77 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C34 H34 0.9400 . ?
C57 N9 1.402(15) . ?
C57 N10 1.394(16) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C40 H40 0.9400 . ?
C40 C39 1.377(15) . ?
C15 H15 0.9400 . ?
C15 C16 1.386(18) . ?
C71 H71 0.9900 . ?
C71 C72 1.50(2) . ?
C71 N7 1.450(14) . ?
C71 N22 1.437(15) . ?
C36 H36 0.9400 . ?
C36 C35 1.408(17) . ?
C39 H39 0.9400 . ?
C72 H72 0.9900 . ?
C72 N21 1.451(15) . ?
C72 N8 1.465(14) . ?
C67 N20 1.348(18) . ?
C67 N19 1.363(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 N10 1.429(16) . ?
C48 H48 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.388(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 N7 1.425(19) . ?
C18 H18 0.9400 . ?
C76 H76 0.9900 . ?
C76 C75 1.56(2) . ?
C75 H75 0.9900 . ?
C75 N18 1.449(16) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 N19 1.451(19) . ?
C66 N18 1.413(18) . ?
C73 H73 0.9900 . ?
C73 C74 1.53(2) . ?
C73 N20 1.458(16) . ?
C73 N9 1.421(16) . ?
C35 H35 0.9400 . ?
C16 H16 0.9400 . ?
C74 H74 0.9900 . ?
C74 N10 1.455(15) . ?
C74 N19 1.463(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 N22 1.445(19) . ?
C22 H22 0.9400 . ?
C22 C21 1.394(12) . ?
C21 H21 0.9400 . ?
C25 H25 0.9400 . ?
N21 C68 1.43(2) . ?
N20 C68 1.398(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
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 O12 C19 O13 -33.0(13) . . . . ?
U1 O12 C19 C20 147.9(7) . . . . ?
U1 O10 C1 O11 5.9(15) . . . . ?
U1 O10 C1 C2 -177.8(6) . . . . ?
U2 O14 C37 O15 -2.7(9) . . . . ?
U2 O14 C37 C38 175.7(8) . . . . ?
U2 O13 C19 O12 -32.8(11) . . . . ?
U2 O13 C19 C20 146.4(6) . . . . ?
U2 O15 C37 O14 2.7(9) . . . . ?
U2 O15 C37 C38 -175.7(7) . . . . ?
U3 O18 C55 N7 -89.6(14) . . . . ?
U3 O18 C55 N8 88.9(13) . . . . ?
O22 C69 N22 C71 -177.9(11) . . . . ?
O22 C69 N22 C70 -22.5(19) . . . . ?
O22 C69 N21 C72 -173.9(10) . . . . ?
O22 C69 N21 C68 7.2(18) . . . . ?
O14 C37 C38 C43 -0.7(14) . . . . ?
O14 C37 C38 C39 -178.0(10) . . . . ?
O12 C19 C20 C21 156.2(8) . . . . ?
O12 C19 C20 C25 -27.5(12) . . . . ?
O10 C1 C2 C3 -175.1(9) . . . . ?
O10 C1 C2 C7 4.1(14) . . . . ?
O13 C19 C20 C21 -22.9(12) . . . . ?
O13 C19 C20 C25 153.4(8) . . . . ?
O15 C37 C38 C43 177.7(10) . . . . ?
O15 C37 C38 C39 0.4(14) . . . . ?
O18 C55 N7 C71 179.2(10) . . . . ?
O18 C55 N7 C62 0.5(18) . . . . ?
O18 C55 N8 C56 -12.3(17) . . . . ?
O18 C55 N8 C72 -170.7(10) . . . . ?
C19 C20 C21 C22 175.9(8) . . . . ?
C19 C20 C25 C24 -173.7(8) . . . . ?
C89 N38 C79 O26 -13.4(15) . . . . ?
C89 N38 C79 N37 164.9(8) . . . . ?
C89 N38 C101 N29 83.7(11) . . . . ?
C89 N38 C101 C102 -164.2(8) . . . . ?
C89 N31 C90 O31 5.9(15) . . . . ?
C89 N31 C90 N32 -172.2(8) . . . . ?
C89 N31 C95 N28 -78.4(11) . . . . ?
C89 N31 C95 C96 168.2(8) . . . . ?
O19 C57 N9 C56 15(2) . . . . ?
O19 C57 N9 C73 170.6(12) . . . . ?
O19 C57 N10 C58 -10(2) . . . . ?
O19 C57 N10 C74 -171.2(12) . . . . ?
N26 C97 C98 N34 -121.2(8) . . . . ?
N26 C97 C98 N25 -2.7(9) . . . . ?
N38 C89 N31 C90 -106.7(10) . . . . ?
N38 C89 N31 C95 83.8(11) . . . . ?
N3 C31 C30 C29 2.4(17) . . . . ?
N3 C26 C23 C24 105.5(11) . . . . ?
N3 C26 C23 C22 -76.9(12) . . . . ?
N33 C97 C98 N34 -1.4(10) . . . . ?
N33 C97 C98 N25 117.0(8) . . . . ?
N35 C99 C100 N36 0.7(10) . . . . ?
N35 C99 C100 N23 119.4(9) . . . . ?
N2 C17 C18 C14 -3(2) . . . . ?
O23 C67 N20 C73 -176.0(12) . . . . ?
O23 C67 N20 C68 -6(2) . . . . ?
O23 C67 N19 C66 2(2) . . . . ?
O23 C67 N19 C74 174.3(12) . . . . ?
O11 C1 C2 C3 1.3(16) . . . . ?
O11 C1 C2 C7 -179.5(10) . . . . ?
N37 C102 C101 N38 1.3(9) . . . . ?
N37 C102 C101 N29 121.5(8) . . . . ?
N17 C65 N18 C75 6.3(14) . . . . ?
N17 C65 N18 C66 169.3(12) . . . . ?
N17 C76 C75 N11 118.2(11) . . . . ?
N17 C76 C75 N18 -2.9(13) . . . . ?
N1 C8 C5 C6 80.9(12) . . . . ?
N1 C8 C5 C4 -103.6(11) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N5 C45 C46 C47 -2.7(17) . . . . ?
N5 C49 C48 C47 -0.1(17) . . . . ?
N5 C44 C41 C42 102.9(12) . . . . ?
N5 C44 C41 C40 -76.3(14) . . . . ?
N11 C58 N10 C57 109.9(13) . . . . ?
N11 C58 N10 C74 -91.6(15) . . . . ?
N11 C75 N18 C65 -111.8(14) . . . . ?
N11 C75 N18 C66 84.9(16) . . . . ?
N31 C89 N38 C79 115.5(10) . . . . ?
N31 C89 N38 C101 -85.2(11) . . . . ?
N32 C96 C95 N28 -115.5(8) . . . . ?
N32 C96 C95 N31 4.7(9) . . . . ?
N27 C96 C95 N28 2.9(9) . . . . ?
N27 C96 C95 N31 123.2(7) . . . . ?
C37 C38 C43 C42 -179.6(10) . . . . ?
C37 C38 C39 C40 177.6(11) . . . . ?
N24 C99 C100 N36 -120.2(9) . . . . ?
N24 C99 C100 N23 -1.5(10) . . . . ?
N6 C53 C54 C50 -0.3(18) . . . . ?
N6 C52 C51 C50 -3.9(18) . . . . ?
O24 C65 N18 C75 -174.8(13) . . . . ?
O24 C65 N18 C66 -12(2) . . . . ?
C97 N26 C83 O28 -174.6(9) . . . . ?
C97 N26 C83 N25 5.1(10) . . . . ?
C97 N26 C84 N27 -85.8(10) . . . . ?
C97 N33 C92 O32 175.2(10) . . . . ?
C97 N33 C92 N34 -5.2(11) . . . . ?
C97 N33 C91 N32 78.3(11) . . . . ?
N30 C102 C101 N38 -117.7(8) . . . . ?
N30 C102 C101 N29 2.5(10) . . . . ?
C98 N34 C92 O32 -176.2(10) . . . . ?
C98 N34 C92 N33 4.1(12) . . . . ?
C98 N34 C93 N35 -80.2(12) . . . . ?
C98 N25 C83 N26 -7.1(11) . . . . ?
C98 N25 C83 O28 172.5(9) . . . . ?
C98 N25 C82 N24 87.2(11) . . . . ?
C80 N37 C79 O26 6.4(16) . . . . ?
C80 N37 C79 N38 -171.9(8) . . . . ?
C80 N37 C102 N30 -80.5(12) . . . . ?
C80 N37 C102 C101 169.6(8) . . . . ?
C80 N23 C81 O27 16.9(17) 7_678 . . . ?
C80 N23 C81 N24 -164.1(9) 7_678 . . . ?
C80 N23 C100 N36 -86.1(12) 7_678 . . . ?
C80 N23 C100 C99 162.9(9) 7_678 . . . ?
N15 C78 C77 N13 -127.9(10) . . . . ?
N15 C78 C77 N16 -9.1(12) . . . . ?
N15 C62 N7 C55 -109.7(12) . . . . ?
N15 C62 N7 C71 71.8(16) . . . . ?
C94 N35 C99 N24 113.7(10) . . . . ?
C94 N35 C99 C100 2.4(11) . . . . ?
C94 N35 C93 N34 -115.8(11) . . . . ?
C94 N36 C100 N23 -115.2(10) . . . . ?
C94 N36 C100 C99 -3.6(11) . . . . ?
N12 C76 C75 N11 -1.5(13) . . . . ?
N12 C76 C75 N18 -122.6(11) . . . . ?
C81 N23 C100 N36 114.9(9) . . . . ?
C81 N23 C100 C99 3.8(11) . . . . ?
C81 N24 C99 N35 -113.3(10) . . . . ?
C81 N24 C99 C100 -1.2(11) . . . . ?
C81 N24 C82 N25 113.9(11) . . . . ?
C45 N5 C49 C48 -1.8(16) . . . . ?
C45 N5 C44 C41 92.2(12) . . . . ?
C45 C46 C47 C50 178.1(10) . . . . ?
C45 C46 C47 C48 0.9(16) . . . . ?
C38 C43 C42 C41 1.0(18) . . . . ?
C50 C47 C48 C49 -176.7(10) . . . . ?
C83 N26 C97 N33 -114.0(8) . . . . ?
C83 N26 C97 C98 -1.2(9) . . . . ?
C83 N26 C84 N27 123.4(9) . . . . ?
C83 N25 C98 N34 117.8(9) . . . . ?
C83 N25 C98 C97 6.1(10) . . . . ?
C83 N25 C82 N24 -119.5(10) . . . . ?
C6 C7 C2 C1 -178.5(9) . . . . ?
C6 C7 C2 C3 0.8(15) . . . . ?
N14 C78 C77 N13 -8.6(12) . . . . ?
N14 C78 C77 N16 110.3(10) . . . . ?
N14 C70 N22 C69 123.7(13) . . . . ?
N14 C70 N22 C71 -84.0(15) . . . . ?
C46 C47 C48 C49 0.5(16) . . . . ?
C90 N31 C95 N28 111.2(9) . . . . ?
C90 N31 C95 C96 -2.2(10) . . . . ?
C90 N32 C96 N27 -116.2(8) . . . . ?
C90 N32 C96 C95 -6.0(10) . . . . ?
C90 N32 C91 N33 121.6(9) . . . . ?
C4 C3 C2 C1 179.1(9) . . . . ?
C4 C3 C2 C7 -0.1(15) . . . . ?
C24 C23 C22 C21 2.9(14) . . . . ?
C8 N1 C13 C12 -174.3(9) . . . . ?
C8 N1 C9 C10 175.1(12) . . . . ?
C87 N29 C86 N28 -109.0(10) . . . . ?
C87 N29 C101 N38 109.4(9) . . . . ?
C87 N29 C101 C102 -1.4(11) . . . . ?
C87 N30 C102 N37 -114.9(9) . . . . ?
C87 N30 C102 C101 -3.1(10) . . . . ?
C87 N30 C88 N36 116.5(11) . . . 7_678 ?
C32 C29 C30 C31 173.7(10) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C32 C36 C35 N4 0(2) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
C3 C4 C5 C8 -176.1(9) . . . . ?
C86 N28 C85 O29 -10.5(14) . . . . ?
C86 N28 C85 N27 167.9(8) . . . . ?
C86 N28 C95 N31 80.1(11) . . . . ?
C86 N28 C95 C96 -167.2(8) . . . . ?
C86 N29 C87 O30 5.2(15) . . . . ?
C86 N29 C87 N30 -168.7(8) . . . . ?
C86 N29 C101 N38 -82.3(11) . . . . ?
C86 N29 C101 C102 166.9(8) . . . . ?
C96 N32 C90 O31 -173.2(9) . . . . ?
C96 N32 C90 N31 4.9(10) . . . . ?
C96 N32 C91 N33 -86.0(10) . . . . ?
C96 N27 C85 O29 174.6(9) . . . . ?
C96 N27 C85 N28 -3.7(10) . . . . ?
C96 N27 C84 N26 77.8(11) . . . . ?
C85 N28 C86 N29 115.1(10) . . . . ?
C85 N28 C95 N31 -118.1(8) . . . . ?
C85 N28 C95 C96 -5.4(10) . . . . ?
C85 N27 C96 N32 111.5(9) . . . . ?
C85 N27 C96 C95 0.3(10) . . . . ?
C85 N27 C84 N26 -115.5(9) . . . . ?
C53 N6 C52 C51 3.9(18) . . . . ?
C7 C6 C5 C4 1.0(15) . . . . ?
C7 C6 C5 C8 176.6(9) . . . . ?
C52 N6 C53 C54 -1.6(17) . . . . ?
C79 N38 C101 N29 -115.3(9) . . . . ?
C79 N38 C101 C102 -3.2(10) . . . . ?
C79 N37 C80 N23 -111.7(11) . . . 7_678 ?
C79 N37 C102 N30 111.0(10) . . . . ?
C79 N37 C102 C101 1.0(10) . . . . ?
C43 C38 C39 C40 0.3(18) . . . . ?
C43 C42 C41 C44 -176.9(11) . . . . ?
C43 C42 C41 C40 2.4(18) . . . . ?
C31 N3 C27 C28 -3.4(16) . . . . ?
C31 N3 C26 C23 -54.5(13) . . . . ?
C99 N35 C94 N36 -4.6(12) . . . . ?
C99 N35 C94 O33 176.5(11) . . . . ?
C99 N35 C93 N34 84.3(13) . . . . ?
C99 N24 C81 O27 -177.3(10) . . . . ?
C99 N24 C81 N23 3.7(12) . . . . ?
C99 N24 C82 N25 -80.2(13) . . . . ?
C28 C29 C30 C31 -5.5(16) . . . . ?
C92 N33 C97 N26 117.3(9) . . . . ?
C92 N33 C97 C98 4.0(10) . . . . ?
C92 N33 C91 N32 -126.0(9) . . . . ?
C92 N34 C98 N25 -112.2(9) . . . . ?
C92 N34 C98 C97 -1.5(11) . . . . ?
C92 N34 C93 N35 115.1(11) . . . . ?
C95 N28 C86 N29 -85.1(11) . . . . ?
C95 N28 C85 O29 -172.6(9) . . . . ?
C95 N28 C85 N27 5.7(10) . . . . ?
C95 N31 C90 O31 176.7(9) . . . . ?
C95 N31 C90 N32 -1.5(10) . . . . ?
C51 C50 C47 C46 -41.3(15) . . . . ?
C51 C50 C47 C48 135.8(11) . . . . ?
C51 C50 C54 C53 0.2(16) . . . . ?
C93 N35 C94 N36 -166.4(9) . . . . ?
C93 N35 C94 O33 14.7(18) . . . . ?
C93 N35 C99 N24 -85.4(12) . . . . ?
C93 N35 C99 C100 163.4(9) . . . . ?
C93 N34 C98 N25 81.4(12) . . . . ?
C93 N34 C98 C97 -167.9(9) . . . . ?
C93 N34 C92 O32 -9.8(17) . . . . ?
C93 N34 C92 N33 170.6(9) . . . . ?
C82 N25 C98 N34 -86.9(11) . . . . ?
C82 N25 C98 C97 161.4(8) . . . . ?
C82 N25 C83 N26 -162.4(8) . . . . ?
C82 N25 C83 O28 17.2(15) . . . . ?
C82 N24 C81 O27 -10.1(16) . . . . ?
C82 N24 C81 N23 170.9(9) . . . . ?
C82 N24 C99 N35 79.4(12) . . . . ?
C82 N24 C99 C100 -168.4(9) . . . . ?
C100 N36 C94 N35 5.1(12) . . . . ?
C100 N36 C94 O33 -175.9(11) . . . . ?
C100 N23 C81 O27 176.3(10) . . . . ?
C100 N23 C81 N24 -4.7(12) . . . . ?
C49 N5 C45 C46 3.2(16) . . . . ?
C49 N5 C44 C41 -84.0(12) . . . . ?
C29 C32 C33 C34 175.7(11) . . . . ?
C29 C32 C36 C35 -174.7(12) . . . . ?
C29 C28 C27 N3 0.1(17) . . . . ?
C12 C11 C14 C15 -158.7(11) . . . . ?
C12 C11 C14 C18 19.7(17) . . . . ?
C12 C11 C10 C9 3.4(19) . . . . ?
C11 C12 C13 N1 -0.6(17) . . . . ?
C11 C14 C15 C16 176.3(11) . . . . ?
C11 C14 C18 C17 -174.7(12) . . . . ?
C42 C41 C40 C39 -4.5(19) . . . . ?
C27 N3 C31 C30 2.1(15) . . . . ?
C27 N3 C26 C23 131.1(10) . . . . ?
C27 C28 C29 C32 -174.9(10) . . . . ?
C27 C28 C29 C30 4.2(16) . . . . ?
C102 N37 C80 N23 80.7(12) . . . 7_678 ?
C102 N37 C79 O26 175.3(10) . . . . ?
C102 N37 C79 N38 -3.0(11) . . . . ?
C102 N30 C87 O30 -172.0(9) . . . . ?
C102 N30 C87 N29 2.3(11) . . . . ?
C102 N30 C88 N36 -84.2(13) . . . 7_678 ?
C47 C50 C51 C52 178.0(10) . . . . ?
C47 C50 C54 C53 -176.2(10) . . . . ?
C88 N36 C94 N35 168.8(9) 7_678 . . . ?
C88 N36 C94 O33 -12.2(18) 7_678 . . . ?
C88 N36 C100 N23 81.5(12) 7_678 . . . ?
C88 N36 C100 C99 -166.9(9) 7_678 . . . ?
C88 N30 C87 O30 -10.7(14) . . . . ?
C88 N30 C87 N29 163.7(8) . . . . ?
C88 N30 C102 N37 84.4(11) . . . . ?
C88 N30 C102 C101 -163.8(8) . . . . ?
C65 N17 C76 N12 119.7(12) . . . . ?
C65 N17 C76 C75 6.8(14) . . . . ?
C65 N17 C64 N16 -127.0(14) . . . 5_678 ?
C14 C11 C10 C9 -173.2(12) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C13 N1 C8 C5 -53.2(13) . . . . ?
C13 N1 C9 C10 -2.8(19) . . . . ?
C13 C12 C11 C14 173.8(10) . . . . ?
C13 C12 C11 C10 -2.8(17) . . . . ?
C44 N5 C45 C46 -173.0(9) . . . . ?
C44 N5 C49 C48 174.3(10) . . . . ?
C44 C41 C40 C39 174.7(11) . . . . ?
C26 N3 C31 C30 -172.2(10) . . . . ?
C26 N3 C27 C28 171.0(10) . . . . ?
C26 C23 C22 C21 -174.7(8) . . . . ?
C54 C50 C51 C52 1.7(15) . . . . ?
C54 C50 C47 C46 134.9(11) . . . . ?
C54 C50 C47 C48 -48.0(15) . . . . ?
C84 N26 C97 N33 92.4(9) . . . . ?
C84 N26 C97 C98 -154.8(8) . . . . ?
C84 N26 C83 O28 -21.2(14) . . . . ?
C84 N26 C83 N25 158.5(8) . . . . ?
C84 N27 C96 N32 -80.8(11) . . . . ?
C84 N27 C96 C95 168.1(8) . . . . ?
C84 N27 C85 O29 6.7(14) . . . . ?
C84 N27 C85 N28 -171.7(8) . . . . ?
C101 N38 C79 O26 -174.3(10) . . . . ?
C101 N38 C79 N37 4.0(11) . . . . ?
C101 N29 C87 O30 173.5(10) . . . . ?
C101 N29 C87 N30 -0.4(10) . . . . ?
C101 N29 C86 N28 83.7(11) . . . . ?
C33 C32 C29 C28 26.3(16) . . . . ?
C33 C32 C29 C30 -152.8(11) . . . . ?
C33 C32 C36 C35 0.1(19) . . . . ?
C41 C40 C39 C38 3.2(19) . . . . ?
C9 N1 C8 C5 129.0(11) . . . . ?
C9 N1 C13 C12 3.4(17) . . . . ?
C23 C24 C25 C20 -2.1(14) . . . . ?
C23 C22 C21 C20 -2.4(13) . . . . ?
C69 N21 C68 N20 -96.4(15) . . . . ?
C61 N13 C77 N16 -106.7(14) . . . . ?
C61 N13 C77 C78 4.9(13) . . . . ?
C61 N13 C60 N12 114.6(13) . . . 5_678 ?
C61 N14 C78 N15 121.8(13) . . . . ?
C61 N14 C78 C77 9.8(12) . . . . ?
C61 N14 C70 N22 -128.1(12) . . . . ?
C10 C11 C14 C15 17.9(17) . . . . ?
C10 C11 C14 C18 -163.8(13) . . . . ?
C78 N15 C62 N7 -81.8(16) . . . . ?
C78 N15 C63 N16 4.6(15) . . . . ?
C78 N15 C63 O25 -176.5(13) . . . . ?
C78 N14 C61 O21 173.5(11) . . . . ?
C78 N14 C61 N13 -7.1(13) . . . . ?
C78 N14 C70 N22 76.2(16) . . . . ?
C77 N13 C61 O21 -179.6(11) . . . . ?
C77 N13 C61 N14 1.0(13) . . . . ?
C77 N13 C60 N12 -83.5(15) . . . 5_678 ?
C77 N16 C63 N15 -11.2(15) . . . . ?
C77 N16 C63 O25 170.0(14) . . . . ?
C91 N33 C97 N26 -84.6(10) . . . . ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 O32 17.2(16) . . . . ?
C91 N33 C92 N34 -163.2(9) . . . . ?
C91 N32 C90 O31 -17.8(14) . . . . ?
C91 N32 C90 N31 160.3(8) . . . . ?
C91 N32 C96 N27 89.4(10) . . . . ?
C91 N32 C96 C95 -160.4(8) . . . . ?
C34 N4 C35 C36 -1(2) . . . . ?
C59 N11 C58 N10 -110.9(14) . . . . ?
C59 N11 C75 C76 2.8(14) . . . . ?
C59 N11 C75 N18 113.5(14) . . . . ?
C59 N12 C76 N17 -112.9(13) . . . . ?
C59 N12 C76 C75 -0.1(14) . . . . ?
C60 N13 C61 O21 -16.3(19) . . . . ?
C60 N13 C61 N14 164.3(10) . . . . ?
C60 N13 C77 N16 90.0(15) . . . . ?
C60 N13 C77 C78 -158.4(10) . . . . ?
C60 N12 C59 N11 163.3(13) 5_678 . . . ?
C60 N12 C59 O20 -14(2) 5_678 . . . ?
C60 N12 C76 N17 84.8(15) 5_678 . . . ?
C60 N12 C76 C75 -162.4(12) 5_678 . . . ?
C15 C14 C18 C17 3.7(19) . . . . ?
C71 C72 N21 C69 -13.7(12) . . . . ?
C71 C72 N21 C68 165.2(11) . . . . ?
C71 C72 N8 C55 -12.8(12) . . . . ?
C71 C72 N8 C56 -171.6(10) . . . . ?
C36 C32 C29 C28 -159.0(12) . . . . ?
C36 C32 C29 C30 21.8(16) . . . . ?
C36 C32 C33 C34 0.8(18) . . . . ?
C39 C38 C43 C42 -2.4(17) . . . . ?
C72 C71 N7 C55 -8.2(13) . . . . ?
C72 C71 N7 C62 170.5(11) . . . . ?
C72 C71 N22 C69 -5.7(12) . . . . ?
C72 C71 N22 C70 -160.1(12) . . . . ?
C72 N21 C68 N20 84.9(16) . . . . ?
C67 N20 C68 N21 114.5(15) . . . . ?
C58 N11 C59 O20 3(2) . . . . ?
C58 N11 C59 N12 -174.8(10) . . . . ?
C58 N11 C75 C76 174.7(11) . . . . ?
C58 N11 C75 N18 -74.6(16) . . . . ?
C17 N2 C16 C15 1(2) . . . . ?
C62 N15 C78 N14 86.6(16) . . . . ?
C62 N15 C78 C77 -160.7(12) . . . . ?
C62 N15 C63 N16 168.4(12) . . . . ?
C62 N15 C63 O25 -13(2) . . . . ?
C18 C14 C15 C16 -2.2(18) . . . . ?
C76 N17 C65 O24 172.8(12) . . . . ?
C76 N17 C65 N18 -8.3(14) . . . . ?
C76 N17 C64 N16 81.7(17) . . . 5_678 ?
C76 N12 C59 N11 1.8(14) . . . . ?
C76 N12 C59 O20 -175.8(11) . . . . ?
C76 C75 N18 C65 -2.0(14) . . . . ?
C76 C75 N18 C66 -165.4(11) . . . . ?
C75 N11 C59 O20 174.4(12) . . . . ?
C75 N11 C59 N12 -3.0(15) . . . . ?
C75 N11 C58 N10 77.9(14) . . . . ?
C73 C74 N10 C57 -4.2(14) . . . . ?
C73 C74 N10 C58 -164.2(12) . . . . ?
C73 C74 N19 C67 4.7(13) . . . . ?
C73 C74 N19 C66 177.0(12) . . . . ?
C73 N20 C68 N21 -76.4(18) . . . . ?
C35 N4 C34 C33 2(2) . . . . ?
C16 N2 C17 C18 0(2) . . . . ?
C74 C73 N20 C67 -0.4(13) . . . . ?
C74 C73 N20 C68 -170.5(12) . . . . ?
C74 C73 N9 C56 160.5(12) . . . . ?
C74 C73 N9 C57 5.7(14) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C65 N18 -162.9(12) . . . . ?
C64 N17 C76 N12 -86.7(16) . . . . ?
C64 N17 C76 C75 160.4(13) . . . . ?
C64 N16 C77 N13 -88.6(16) 5_678 . . . ?
C64 N16 C77 C78 160.3(11) 5_678 . . . ?
C64 N16 C63 N15 -159.7(12) 5_678 . . . ?
C64 N16 C63 O25 21(2) 5_678 . . . ?
C70 N14 C61 O21 14.1(18) . . . . ?
C70 N14 C61 N13 -166.4(11) . . . . ?
C70 N14 C78 N15 -80.8(16) . . . . ?
C70 N14 C78 C77 167.2(12) . . . . ?
C21 C20 C25 C24 2.6(14) . . . . ?
C25 C20 C21 C22 -0.4(13) . . . . ?
C25 C24 C23 C26 177.0(9) . . . . ?
C25 C24 C23 C22 -0.6(14) . . . . ?
C5 C6 C7 C2 -1.2(15) . . . . ?
C5 C4 C3 C2 0.0(16) . . . . ?
N7 C55 N8 C56 166.4(10) . . . . ?
N7 C55 N8 C72 8.0(13) . . . . ?
N7 C71 C72 N21 131.8(10) . . . . ?
N7 C71 C72 N8 12.0(12) . . . . ?
N7 C71 N22 C69 -117.6(13) . . . . ?
N7 C71 N22 C70 88.0(15) . . . . ?
N22 C69 N21 C72 10.8(13) . . . . ?
N22 C69 N21 C68 -168.1(11) . . . . ?
N22 C71 C72 N21 11.4(12) . . . . ?
N22 C71 C72 N8 -108.3(10) . . . . ?
N22 C71 N7 C55 104.9(13) . . . . ?
N22 C71 N7 C62 -76.5(16) . . . . ?
N21 C69 N22 C71 -2.9(13) . . . . ?
N21 C69 N22 C70 152.5(11) . . . . ?
N21 C72 N8 C55 -125.2(14) . . . . ?
N21 C72 N8 C56 75.9(16) . . . . ?
N8 C55 N7 C71 0.5(13) . . . . ?
N8 C55 N7 C62 -178.2(10) . . . . ?
N8 C56 N9 C57 -116.3(12) . . . . ?
N8 C56 N9 C73 90.7(15) . . . . ?
N8 C72 N21 C69 99.1(14) . . . . ?
N8 C72 N21 C68 -82.0(17) . . . . ?
N20 C67 N19 C66 -177.5(12) . . . . ?
N20 C67 N19 C74 -5.2(14) . . . . ?
N20 C73 C74 N10 -121.5(10) . . . . ?
N20 C73 C74 N19 -2.5(12) . . . . ?
N20 C73 N9 C56 -87.5(15) . . . . ?
N20 C73 N9 C57 117.7(13) . . . . ?
N9 C56 N8 C55 123.0(11) . . . . ?
N9 C56 N8 C72 -81.0(13) . . . . ?
N9 C57 N10 C58 168.9(11) . . . . ?
N9 C57 N10 C74 7.7(14) . . . . ?
N9 C73 C74 N10 -0.9(13) . . . . ?
N9 C73 C74 N19 118.1(11) . . . . ?
N9 C73 N20 C67 -113.8(13) . . . . ?
N9 C73 N20 C68 76.2(16) . . . . ?
N10 C57 N9 C56 -164.0(11) . . . . ?
N10 C57 N9 C73 -8.4(14) . . . . ?
N10 C74 N19 C67 116.8(14) . . . . ?
N10 C74 N19 C66 -71.0(17) . . . . ?
N19 C67 N20 C73 3.4(15) . . . . ?
N19 C67 N20 C68 173.5(12) . . . . ?
N19 C66 N18 C65 108.8(15) . . . . ?
N19 C66 N18 C75 -89.5(17) . . . . ?
N19 C74 N10 C57 -116.4(13) . . . . ?
N19 C74 N10 C58 83.5(16) . . . . ?
N18 C66 N19 C67 -108.6(15) . . . . ?
N18 C66 N19 C74 80.0(18) . . . . ?
C63 N16 C77 N13 123.8(14) . . . . ?
C63 N16 C77 C78 12.7(14) . . . . ?
C63 N15 C78 N14 -109.5(15) . . . . ?
C63 N15 C78 C77 3.1(14) . . . . ?
C63 N15 C62 N7 116.2(14) . . . . ?
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 -0.455 0.250 1101.2 230.9 ?
2 0.000 0.162 0.750 1101.2 230.5 ?
3 0.192 0.329 0.192 59.3 26.4 ?
4 0.192 0.671 0.692 59.3 30.0 ?
5 0.308 0.171 0.808 59.3 28.2 ?
6 0.308 0.829 0.308 59.3 24.6 ?
7 0.500 -0.403 0.750 1101.2 230.5 ?
8 0.500 0.285 0.250 1101.2 230.9 ?
9 0.692 0.171 0.692 59.3 30.0 ?
10 0.692 0.829 0.192 59.3 26.4 ?
11 0.808 0.329 0.308 59.3 24.6 ?
12 0.808 0.671 0.808 59.3 28.2 ?
