#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569155.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_1569155
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                 126.811(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.010(3)
_cell_length_b                   17.1627(12)
_cell_length_c                   35.932(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.73
_cell_volume                     24692(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      320.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0962
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            123622
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.359
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.7725.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.375
_refine_diff_density_min         -2.395
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         26806
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²+459.2117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17052
_reflns_number_total             26806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_320K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569155
_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:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C98(H98), C96(H96), C101(H101), C102(H102), C99(H99),
 C100(H100), C78(H78), C73(H73), C77(H77), C71(H71), C75(H75), C74(H74),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C89(H89A,H89B), C8(H8A,H8B), C80(H80A,H80B), C91(H91A,H91B),
 C84(H84A,H84B), C82(H82A,H82B), C93(H93A,H93B), C56(H56A,H56B), C26(H26A,H26B),
  C44(H44A,H44B), C88(H88A,H88B), C62(H62A,H62B), C64(H64A,H64B), C60(H60A,
 H60B), C70(H70A,H70B), C58(H58A,H58B), C66(H66A,H66B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C28(H28), C36(H36), C35(H35), C34(H34), C33(H33), C22(H22), C25(H25),
 C49(H49), C7(H7), C6(H6), C45(H45), C46(H46), C9(H9), C24(H24), C42(H42),
 C21(H21), C4(H4), C31(H31), C52(H52), C12(H12), C43(H43), C10(H10), C3(H3),
 C53(H53), C13(H13), C27(H27), C51(H51), C30(H30), C54(H54), C48(H48), C39(H39),
  C18(H18), C15(H15), C40(H40), C17(H17), C16(H16)
3.f Fitted hexagon refined as free rotating group:
 C32(C36,C35,N4,C34,C33)
;
_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 0.67003(2) 0.63797(2) 1.65652(2) 0.03115(10) Uani 1 1 d . . . . .
U2 U 0.65667(2) 0.43326(2) 1.70800(2) 0.03244(10) Uani 1 1 d . . . . .
U3 U 0.59071(2) 0.58016(2) 1.63662(2) 0.05153(14) Uani 1 1 d . . . . .
O21 O 0.6099(2) 1.1757(6) 1.6142(4) 0.088(3) Uani 1 1 d . . . . .
O7 O 0.64387(16) 0.5426(4) 1.6668(3) 0.0419(18) Uani 1 1 d . . . . .
O12 O 0.71848(18) 0.5619(4) 1.7179(3) 0.0445(18) Uani 1 1 d . . . . .
O8 O 0.61258(16) 0.6638(4) 1.6112(3) 0.0456(19) Uani 1 1 d . . . . .
O10 O 0.65939(18) 0.7520(4) 1.6112(3) 0.0434(18) Uani 1 1 d . . . . .
O13 O 0.70701(19) 0.4376(4) 1.7168(3) 0.0473(19) Uani 1 1 d . . . . .
O14 O 0.68693(18) 0.3161(4) 1.7581(3) 0.0447(18) Uani 1 1 d . . . . .
O16 O 0.72438(18) 0.6977(5) 1.6836(3) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.732820 0.673711 1.671228 0.088 Uiso 1 1 d R U . . .
H16B H 0.739316 0.689649 1.713415 0.088 Uiso 1 1 d R U . . .
O15 O 0.64041(19) 0.3500(4) 1.7482(3) 0.0467(19) Uani 1 1 d . . . . .
O1 O 0.66891(19) 0.5834(4) 1.6135(3) 0.0454(18) Uani 1 1 d . . . . .
O3 O 0.63941(19) 0.3706(4) 1.6596(3) 0.050(2) Uani 1 1 d . . . . .
O18 O 0.54883(19) 0.6848(5) 1.5938(3) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.6740(2) 0.6947(4) 1.7009(3) 0.0450(18) Uani 1 1 d . . . . .
O9 O 0.6033(2) 0.4667(5) 1.6812(4) 0.067(3) Uani 1 1 d . . . . .
O4 O 0.6766(2) 0.4888(4) 1.7587(3) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.7295(2) 0.4927(5) 1.7292(3) 0.0207(17) Uani 1 1 d . U . . .
C23 C 0.8285(2) 0.4252(6) 1.7970(4) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.5725(2) 0.5245(5) 1.5850(3) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.6054(2) 0.6368(5) 1.6860(3) 0.062(2) Uani 1 1 d . . . . .
O26 O 0.7767(2) 0.9541(5) 1.4402(3) 0.053(2) Uani 1 1 d . . . . .
O29 O 0.79988(19) 1.3519(4) 1.3959(3) 0.052(2) Uani 1 1 d . . . . .
N28 N 0.7920(2) 1.2221(5) 1.3739(3) 0.0371(19) Uani 1 1 d . . . . .
N35 N 0.8865(3) 1.1021(6) 1.6511(4) 0.050(2) Uani 1 1 d . . . . .
N31 N 0.7551(2) 1.1112(5) 1.3500(3) 0.041(2) Uani 1 1 d . . . . .
N37 N 0.8327(2) 0.9885(5) 1.4869(3) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.8877(2) 0.4096(5) 1.8681(3) 0.042(2) Uani 1 1 d . . . . .
N29 N 0.8377(2) 1.1487(5) 1.4397(3) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.6826(3) 0.0634(6) 1.9127(4) 0.053(3) Uani 1 1 d . . . . .
N38 N 0.7999(2) 1.0384(5) 1.4158(3) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.6618(3) 1.0887(5) 1.4931(4) 0.045(2) Uani 1 1 d . . . . .
N24 N 0.8490(2) 0.9910(5) 1.6254(3) 0.046(2) Uani 1 1 d . . . . .
O30 O 0.8675(2) 1.2353(5) 1.4998(3) 0.063(2) Uani 1 1 d . . . . .
O28 O 0.7283(2) 1.4801(5) 1.3802(3) 0.059(2) Uani 1 1 d . . . . .
O19 O 0.5811(2) 0.8486(6) 1.6876(3) 0.067(3) Uani 1 1 d . . . . .
N25 N 0.6722(2) 1.4492(5) 1.3368(3) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.7300(3) 0.2430(7) 2.1189(4) 0.067(3) Uani 1 1 d . . . . .
N20 N 0.4749(3) 0.8439(7) 1.6395(4) 0.067(3) Uani 1 1 d . . . . .
N19 N 0.4944(3) 0.9574(8) 1.6756(4) 0.068(3) Uani 1 1 d . . . . .
O31 O 0.7084(2) 1.0729(4) 1.3430(3) 0.058(2) Uani 1 1 d . . . . .
N33 N 0.6663(2) 1.2730(5) 1.2994(3) 0.040(2) Uani 1 1 d . . . . .
N21 N 0.4543(3) 0.7564(7) 1.5751(6) 0.079(4) Uani 1 1 d . . . . .
N8 N 0.5099(2) 0.7089(7) 1.6067(4) 0.064(3) Uani 1 1 d . . . . .
N22 N 0.4398(3) 0.7238(7) 1.5057(5) 0.069(3) Uani 1 1 d . . . . .
O11 O 0.6159(3) 0.7170(5) 1.5407(3) 0.082(3) Uani 1 1 d . . . . .
O27 O 0.8047(2) 0.9311(6) 1.5597(3) 0.070(3) Uani 1 1 d . . . . .
N34 N 0.6322(3) 1.3442(5) 1.3062(4) 0.049(2) Uani 1 1 d . . . . .
N15 N 0.4811(3) 0.6684(7) 1.4629(5) 0.078(4) Uani 1 1 d . . . . .
N16 N 0.4784(3) 0.7211(7) 1.4047(5) 0.068(3) Uani 1 1 d . . . . .
O33 O 0.8956(2) 1.2102(6) 1.6214(3) 0.068(3) Uani 1 1 d . . . . .
N7 N 0.4930(2) 0.6602(7) 1.5396(4) 0.065(3) Uani 1 1 d . . . . .
N26 N 0.7045(2) 1.3809(5) 1.3254(3) 0.041(2) Uani 1 1 d . . . . .
O23 O 0.4390(2) 0.9511(6) 1.6123(4) 0.076(3) Uani 1 1 d . . . . .
N23 N 0.8509(3) 0.9730(6) 1.5659(3) 0.050(2) Uani 1 1 d . . . . .
O32 O 0.6314(2) 1.2085(5) 1.3113(4) 0.066(3) Uani 1 1 d . . . . .
N36 N 0.8864(3) 1.0866(6) 1.5894(3) 0.054(3) Uani 1 1 d . . . . .
N27 N 0.7486(2) 1.3023(5) 1.3357(3) 0.041(2) Uani 1 1 d . . . . .
C97 C 0.6713(3) 1.3523(6) 1.2907(3) 0.035(2) Uani 1 1 d . . . . .
H97 H 0.665152 1.358051 1.259319 0.042 Uiso 1 1 calc R U . . .
N32 N 0.7112(2) 1.1911(5) 1.3146(3) 0.042(2) Uani 1 1 d . . . . .
C79 C 0.8006(3) 0.9900(6) 1.4472(4) 0.041(2) Uani 1 1 d . . . . .
N14 N 0.5728(3) 1.2752(7) 1.5692(5) 0.072(4) Uani 1 1 d . . . . .
N2 N 0.7767(5) 1.2125(11) 1.4535(7) 0.109(6) Uani 1 1 d . . . . .
N12 N 0.5774(3) 1.1547(8) 1.6851(4) 0.074(3) Uani 1 1 d . . . . .
N17 N 0.5190(3) 1.1937(8) 1.6471(4) 0.078(4) Uani 1 1 d . . . . .
O25 O 0.5303(2) 0.6999(7) 1.4747(4) 0.096(4) Uani 1 1 d . . . . .
O20 O 0.6103(2) 1.0499(6) 1.7024(4) 0.075(3) Uani 1 1 d . . . . .
O22 O 0.4179(3) 0.8370(7) 1.5141(5) 0.093(4) Uani 1 1 d . . . . .
O17 O 0.5345(3) 0.5346(7) 1.6275(4) 0.095(3) Uani 1 1 d . U . . .
H17A H 0.522146 0.574176 1.620896 0.143 Uiso 1 1 d R U . . .
H17B H 0.540266 0.520046 1.653986 0.143 Uiso 1 1 d R U . . .
C95 C 0.7649(3) 1.1758(6) 1.3353(4) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.770564 1.158207 1.314894 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6650(3) 0.3042(6) 1.7651(3) 0.035(2) Uani 1 1 d . . . . .
C90 C 0.7237(3) 1.1209(6) 1.3371(4) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.9322(3) 0.3626(7) 1.9419(4) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.945699 0.321580 1.960878 0.067 Uiso 1 1 calc R U . . .
C98 C 0.6486(3) 1.4003(6) 1.2967(4) 0.042(3) Uani 1 1 d . . . . .
H98 H 0.632670 1.431421 1.269015 0.051 Uiso 1 1 calc R U . . .
C32 C 0.96752(16) 0.4543(5) 2.0090(2) 0.044(3) Uani 1 1 d G . . . .
C36 C 0.9680(2) 0.5205(5) 2.0317(3) 0.080(5) Uani 1 1 d G . . . .
H36 H 0.949283 0.552415 2.017440 0.096 Uiso 1 1 calc R U . . .
C35 C 0.9965(3) 0.5391(5) 2.0757(3) 0.086(5) Uani 1 1 d G . . . .
H35 H 0.996878 0.583402 2.090851 0.103 Uiso 1 1 calc R U . . .
N4 N 1.02455(19) 0.4914(6) 2.0970(2) 0.082(4) Uani 1 1 d G . . . .
C34 C 1.02404(17) 0.4252(6) 2.0743(3) 0.082(5) Uani 1 1 d G . . . .
H34 H 1.042782 0.393338 2.088530 0.099 Uiso 1 1 calc R U . . .
C33 C 0.9955(2) 0.4067(4) 2.0303(3) 0.061(4) Uani 1 1 d G . . . .
H33 H 0.995187 0.362350 2.015118 0.073 Uiso 1 1 calc R U . . .
C22 C 0.8075(3) 0.3799(6) 1.8005(4) 0.041(3) Uani 1 1 d . . . . .
H22 H 0.815444 0.333720 1.817336 0.049 Uiso 1 1 calc R U . . .
C81 C 0.8316(3) 0.9627(7) 1.5807(4) 0.050(3) Uani 1 1 d . . . . .
O24 O 0.4660(3) 1.1472(7) 1.6114(4) 0.089(3) Uani 1 1 d . . . . .
N30 N 0.8677(3) 1.1033(6) 1.5108(3) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.9378(3) 0.4382(7) 1.9603(4) 0.045(3) Uani 1 1 d . . . . .
C50 C 0.7147(3) 0.1741(7) 2.0380(4) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.7842(3) 0.5169(6) 1.7511(4) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.776519 0.563980 1.735086 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6380(3) 0.8444(6) 1.5513(4) 0.039(2) Uani 1 1 d . . . . .
C86 C 0.8273(3) 1.2013(7) 1.4017(4) 0.049(3) Uani 1 1 d . . . . .
H86A H 0.831890 1.177211 1.381683 0.059 Uiso 1 1 calc R U . . .
H86B H 0.840509 1.248549 1.414301 0.059 Uiso 1 1 calc R U . . .
C96 C 0.7354(3) 1.2298(6) 1.3100(4) 0.038(2) Uani 1 1 d . . . . .
H96 H 0.726585 1.236299 1.277342 0.046 Uiso 1 1 calc R U . . .
C49 C 0.7147(4) 0.0750(8) 1.9455(5) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.729834 0.059137 1.940028 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6616(3) 0.8962(6) 1.5805(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.678208 0.880654 1.610883 0.048 Uiso 1 1 calc R U . . .
C87 C 0.8577(3) 1.1702(7) 1.4847(4) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.6626(3) 0.9728(7) 1.5674(4) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.678787 1.008111 1.588721 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6605(3) 0.0850(8) 1.9196(5) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.637865 0.076219 1.896752 0.067 Uiso 1 1 calc R U . . .
C89 C 0.7721(3) 1.0378(6) 1.3666(4) 0.047(3) Uani 1 1 d . . . . .
H89A H 0.780318 1.023705 1.349041 0.056 Uiso 1 1 calc R U . . .
H89B H 0.756225 0.998075 1.361055 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6710(3) 0.1201(8) 1.9604(5) 0.058(3) Uani 1 1 d . . . . .
H46 H 0.655148 0.134571 1.964885 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6499(3) 1.1216(8) 1.4520(5) 0.062(4) Uani 1 1 d . . . . .
H9 H 0.627204 1.131948 1.431000 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8165(3) 0.4934(8) 1.7712(4) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.830244 0.523241 1.767444 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6912(3) 0.1119(6) 1.8286(5) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.707598 0.074304 1.838467 0.065 Uiso 1 1 calc R U . . .
C101 C 0.8326(3) 1.0659(6) 1.4327(4) 0.044(3) Uani 1 1 d . . . . .
H101 H 0.839192 1.046031 1.413766 0.052 Uiso 1 1 calc R U . . .
C1 C 0.6368(3) 0.7653(7) 1.5674(4) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.7746(2) 0.4021(6) 1.7792(4) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.760428 0.370942 1.781505 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6135(3) 0.9409(7) 1.4903(4) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.596906 0.954952 1.459695 0.059 Uiso 1 1 calc R U . . .
C85 C 0.7816(3) 1.2966(6) 1.3712(4) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.6370(3) 1.0753(6) 1.5035(5) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.614644 1.085406 1.475515 0.057 Uiso 1 1 calc R U . . .
H8B H 0.641358 1.112321 1.526921 0.057 Uiso 1 1 calc R U . . .
C80 C 0.8426(4) 0.9365(7) 1.5241(4) 0.056(3) Uani 1 1 d . . . . .
H80A H 0.861758 0.906958 1.531615 0.067 Uiso 1 1 calc R U . . .
H80B H 0.824551 0.899775 1.513443 0.067 Uiso 1 1 calc R U . . .
C83 C 0.7034(3) 1.4416(6) 1.3500(4) 0.044(3) Uani 1 1 d . . . . .
C31 C 0.8917(3) 0.4808(6) 1.8858(4) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.877563 0.521049 1.866729 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7633(2) 0.4717(5) 1.7545(3) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.7044(3) 1.1260(7) 1.4714(5) 0.050(3) Uani 1 1 d . . . . .
C94 C 0.8904(3) 1.1410(8) 1.6213(5) 0.057(3) Uani 1 1 d . . . . .
C52 C 0.7073(4) 0.2708(8) 2.0780(5) 0.066(4) Uani 1 1 d . . . . .
H52 H 0.696946 0.316653 2.076848 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6664(3) 0.2331(6) 1.7914(4) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.7153(3) 1.0887(7) 1.5125(5) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.737736 1.075888 1.533854 0.062 Uiso 1 1 calc R U . . .
C102 C 0.8551(3) 1.0316(6) 1.4832(4) 0.044(3) Uani 1 1 d . . . . .
H102 H 0.873164 0.999102 1.488381 0.053 Uiso 1 1 calc R U . . .
C91 C 0.6759(3) 1.2070(6) 1.2851(4) 0.046(3) Uani 1 1 d . . . . .
H91A H 0.668772 1.215938 1.253728 0.055 Uiso 1 1 calc R U . . .
H91B H 0.664250 1.161292 1.284478 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6899(3) 0.1769(7) 1.8048(4) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.705017 0.182376 1.797982 0.061 Uiso 1 1 calc R U . . .
C99 C 0.8821(3) 1.0188(7) 1.6433(4) 0.048(3) Uani 1 1 d . . . . .
H99 H 0.899809 0.989044 1.670398 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6707(4) 1.1404(8) 1.4403(5) 0.067(4) Uani 1 1 d . . . . .
H10 H 0.662047 1.162601 1.411543 0.080 Uiso 1 1 calc R U . . .
C92 C 0.6423(3) 1.2683(7) 1.3062(4) 0.047(3) Uani 1 1 d . . . . .
C47 C 0.7043(3) 0.1349(7) 1.9952(4) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.6138(3) 0.8675(7) 1.5057(4) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.597284 0.832200 1.484972 0.061 Uiso 1 1 calc R U . . .
C53 C 0.7471(3) 0.1798(9) 2.1202(5) 0.065(4) Uani 1 1 d . . . . .
H53 H 0.764274 0.159220 2.148905 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6681(3) 0.1030(6) 1.8376(4) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.6933(3) 1.0709(7) 1.5218(5) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.701021 1.045274 1.549314 0.062 Uiso 1 1 calc R U . . .
C57 C 0.5571(3) 0.8573(8) 1.6873(5) 0.060(3) Uani 1 1 d . . . . .
C84 C 0.7310(3) 1.3750(6) 1.3196(5) 0.046(3) Uani 1 1 d . . . . .
H84A H 0.721244 1.381074 1.286925 0.055 Uiso 1 1 calc R U . . .
H84B H 0.746718 1.417193 1.336434 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5874(3) 1.0807(9) 1.7011(5) 0.063(4) Uani 1 1 d . . . . .
C82 C 0.8388(3) 0.9795(6) 1.6546(5) 0.050(3) Uani 1 1 d . . . . .
H82A H 0.857279 0.957885 1.684017 0.060 Uiso 1 1 calc R U . . .
H82B H 0.820670 0.941880 1.640048 0.060 Uiso 1 1 calc R U . . .
C61 C 0.5897(4) 1.2244(8) 1.6067(6) 0.070(4) Uani 1 1 d . . . . .
C27 C 0.9069(3) 0.3495(7) 1.8962(5) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.902767 0.299220 1.884285 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7289(4) 1.1533(8) 1.4636(5) 0.059(3) Uani 1 1 d . . . . .
C93 C 0.6043(3) 1.3619(8) 1.3062(4) 0.056(3) Uani 1 1 d . . . . .
H93A H 0.592107 1.314262 1.301060 0.068 Uiso 1 1 calc R U . . .
H93B H 0.589447 1.396783 1.280448 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6971(4) 0.2404(8) 2.0368(5) 0.063(4) Uani 1 1 d . . . . .
H51 H 0.679402 0.261859 2.008837 0.075 Uiso 1 1 calc R U . . .
C100 C 0.8826(3) 1.0084(8) 1.6008(4) 0.054(3) Uani 1 1 d . . . . .
H100 H 0.901148 0.974916 1.608487 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5333(3) 0.7274(8) 1.6563(6) 0.071(4) Uani 1 1 d . . . . .
H56A H 0.529422 0.691396 1.673444 0.085 Uiso 1 1 calc R U . . .
H56B H 0.555879 0.718721 1.666238 0.085 Uiso 1 1 calc R U . . .
C30 C 0.9159(3) 0.4947(7) 1.9311(4) 0.055(3) Uani 1 1 d . . . . .
H30 H 0.917839 0.544380 1.942831 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8640(3) 0.3961(7) 1.8175(4) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.863112 0.340731 1.811399 0.062 Uiso 1 1 calc R U . . .
H26B H 0.872003 0.422498 1.802083 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6697(4) 0.0345(7) 1.8650(5) 0.065(4) Uani 1 1 d . . . . .
H44A H 0.684551 -0.005123 1.867465 0.078 Uiso 1 1 calc R U . . .
H44B H 0.647701 0.011819 1.849680 0.078 Uiso 1 1 calc R U . . .
C65 C 0.4962(4) 1.1429(11) 1.6435(6) 0.078(5) Uani 1 1 d . . . . .
C78 C 0.5535(3) 1.3315(7) 1.5742(6) 0.074(5) Uani 1 1 d . . . . .
H78 H 0.563033 1.383902 1.579980 0.089 Uiso 1 1 calc R U . . .
C88 C 0.8956(3) 1.1039(8) 1.5593(4) 0.053(3) Uani 1 1 d . . . . .
H88A H 0.911961 1.065984 1.564646 0.064 Uiso 1 1 calc R U . . .
H88B H 0.906092 1.154871 1.567289 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5200(3) 0.6850(7) 1.5813(5) 0.062(4) Uani 1 1 d . . . . .
C62 C 0.4953(3) 0.6235(9) 1.5048(6) 0.088(6) Uani 1 1 d . . . . .
H62A H 0.518669 0.613844 1.518749 0.106 Uiso 1 1 calc R U . . .
H62B H 0.484115 0.573456 1.496413 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7396(3) 0.1460(8) 2.0806(5) 0.061(3) Uani 1 1 d . . . . .
H54 H 0.751760 0.102906 2.082863 0.074 Uiso 1 1 calc R U . . .
C73 C 0.5080(3) 0.8259(9) 1.6785(5) 0.066(4) Uani 1 1 d . . . . .
H73 H 0.507874 0.785960 1.697846 0.080 Uiso 1 1 calc R U . . .
C63 C 0.4999(3) 0.6950(8) 1.4495(6) 0.072(4) Uani 1 1 d . . . . .
C48 C 0.7267(4) 0.1085(8) 1.9866(5) 0.061(4) Uani 1 1 d . . . . .
H48 H 0.749575 0.114118 2.009145 0.073 Uiso 1 1 calc R U . . .
C77 C 0.5553(4) 1.3020(8) 1.6154(6) 0.078(5) Uani 1 1 d . . . . .
H77 H 0.562641 1.343215 1.638578 0.094 Uiso 1 1 calc R U . . .
C71 C 0.4627(3) 0.6648(8) 1.5362(6) 0.068(4) Uani 1 1 d . . . . .
H71 H 0.451723 0.613879 1.528541 0.082 Uiso 1 1 calc R U . . .
C75 C 0.5471(4) 1.1073(10) 1.7120(5) 0.075(4) Uani 1 1 d . . . . .
H75 H 0.552585 1.118748 1.742569 0.090 Uiso 1 1 calc R U . . .
C69 C 0.4361(4) 0.7791(11) 1.5303(7) 0.076(4) Uani 1 1 d . . . . .
C39 C 0.6432(3) 0.2249(8) 1.7999(5) 0.061(4) Uani 1 1 d . . . . .
H39 H 0.627150 0.263157 1.790318 0.073 Uiso 1 1 calc R U . . .
C67 C 0.4670(4) 0.9188(10) 1.6404(5) 0.068(4) Uani 1 1 d . . . . .
C64 C 0.5090(4) 1.2695(11) 1.6223(7) 0.094(6) Uani 1 1 d . . . . .
H64A H 0.484833 1.273061 1.601815 0.113 Uiso 1 1 calc R U . . .
H64B H 0.517426 1.311472 1.644806 0.113 Uiso 1 1 calc R U . . .
C18 C 0.7604(5) 1.1259(9) 1.4887(7) 0.085(5) Uani 1 1 d . . . . .
H18 H 0.766932 1.086448 1.510354 0.102 Uiso 1 1 calc R U . . .
C15 C 0.7201(4) 1.2115(9) 1.4309(5) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.698786 1.232665 1.411756 0.087 Uiso 1 1 calc R U . . .
C40 C 0.6439(4) 0.1592(9) 1.8227(5) 0.070(4) Uani 1 1 d . . . . .
H40 H 0.628019 0.152842 1.828028 0.084 Uiso 1 1 calc R U . . .
C60 C 0.5955(4) 1.2106(9) 1.6792(6) 0.090(6) Uani 1 1 d . . . . .
H60A H 0.601033 1.254106 1.699944 0.107 Uiso 1 1 calc R U . . .
H60B H 0.616347 1.187193 1.688546 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7831(6) 1.1562(11) 1.4825(9) 0.115(8) Uani 1 1 d . . . . .
H17 H 0.804510 1.134984 1.500116 0.138 Uiso 1 1 calc R U . . .
C74 C 0.5216(4) 0.9039(10) 1.7052(5) 0.072(4) Uani 1 1 d . . . . .
H74 H 0.527358 0.900550 1.736464 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4752(3) 0.6903(8) 1.5840(6) 0.078(5) Uani 1 1 d . . . . .
H72 H 0.472714 0.648998 1.600476 0.094 Uiso 1 1 calc R U . . .
C70 C 0.5851(3) 1.2868(10) 1.5429(7) 0.096(6) Uani 1 1 d . . . . .
H70A H 0.603230 1.250568 1.553522 0.115 Uiso 1 1 calc R U . . .
H70B H 0.594022 1.339166 1.548402 0.115 Uiso 1 1 calc R U . . .
C76 C 0.5524(4) 1.1794(10) 1.6910(5) 0.075(4) Uani 1 1 d . . . . .
H76 H 0.560151 1.224379 1.711808 0.090 Uiso 1 1 calc R U . . .
C16 C 0.7465(6) 1.2355(10) 1.4295(6) 0.089(6) Uani 1 1 d . . . . .
H16 H 0.740928 1.273884 1.407705 0.107 Uiso 1 1 calc R U . . .
C58 C 0.5761(4) 0.9732(10) 1.7353(5) 0.074(4) Uani 1 1 d . . . . .
H58A H 0.597242 0.953684 1.743672 0.088 Uiso 1 1 calc R U . . .
H58B H 0.577954 0.977756 1.763693 0.088 Uiso 1 1 calc R U . . .
C66 C 0.4943(4) 1.0389(11) 1.6880(7) 0.092(5) Uani 1 1 d . . . . .
H66A H 0.471392 1.056660 1.671150 0.110 Uiso 1 1 calc R U . . .
H66B H 0.504518 1.041988 1.720957 0.110 Uiso 1 1 calc R U . . .
C68 C 0.4506(4) 0.7893(10) 1.6092(7) 0.091(6) Uani 1 1 d . . . . .
H68A H 0.428832 0.813981 1.592704 0.110 Uiso 1 1 calc R U . . .
H68B H 0.451006 0.747100 1.627472 0.110 Uiso 1 1 calc R U . . .
N13 N 0.5789(3) 1.2391(7) 1.6342(5) 0.072(3) Uani 1 1 d . . . . .
N18 N 0.5117(3) 1.0888(8) 1.6778(4) 0.070(3) Uani 1 1 d . . . . .
N11 N 0.5704(3) 1.0503(8) 1.7150(4) 0.067(3) Uani 1 1 d . . . . .
N10 N 0.5511(3) 0.9185(7) 1.7062(4) 0.062(3) Uani 1 1 d . . . . .
N9 N 0.5311(3) 0.8057(8) 1.6687(4) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.6380(3) 0.9937(6) 1.5203(4) 0.039(2) 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 35.20(16) . . ?
O7 U1 O12 79.9(2) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O10 142.1(2) . . ?
O7 U1 O16 146.8(3) . . ?
O12 U1 U3 113.30(18) . . ?
O12 U1 O16 67.0(3) . . ?
O8 U1 U3 36.38(18) . . ?
O8 U1 O12 149.7(3) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 142.1(3) . . ?
O10 U1 U3 108.11(18) . . ?
O10 U1 O12 138.0(3) . . ?
O10 U1 O16 71.0(3) . . ?
O16 U1 U3 166.5(2) . . ?
O1 U1 U3 102.6(3) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O12 90.1(3) . . ?
O1 U1 O8 96.2(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O16 90.8(3) . . ?
O2 U1 U3 81.5(3) . . ?
O2 U1 O7 90.9(3) . . ?
O2 U1 O12 88.0(3) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O10 91.3(3) . . ?
O2 U1 O16 85.1(4) . . ?
O2 U1 O1 175.9(4) . . ?
O7 U2 U3 35.42(17) . . ?
O7 U2 O13 85.5(3) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 O9 73.3(3) . . ?
O7 U2 C37 169.1(3) . . ?
O13 U2 U3 120.80(19) . . ?
O13 U2 O14 78.0(3) . . ?
O13 U2 O15 129.6(3) . . ?
O13 U2 C37 104.1(3) . . ?
O14 U2 U3 161.20(16) . . ?
O14 U2 C37 26.4(3) . . ?
O15 U2 U3 109.15(17) . . ?
O15 U2 O14 52.4(2) . . ?
O15 U2 C37 26.1(3) . . ?
O3 U2 U3 91.5(2) . . ?
O3 U2 O7 94.7(3) . . ?
O3 U2 O13 90.2(3) . . ?
O3 U2 O14 87.0(3) . . ?
O3 U2 O15 94.9(3) . . ?
O3 U2 O9 88.8(4) . . ?
O3 U2 C37 90.6(3) . . ?
O9 U2 U3 37.9(2) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O14 123.3(3) . . ?
O9 U2 O15 71.7(3) . . ?
O9 U2 C37 97.3(3) . . ?
O4 U2 U3 93.7(3) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O13 87.0(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O15 83.5(3) . . ?
O4 U2 O3 174.8(4) . . ?
O4 U2 O9 95.3(4) . . ?
O4 U2 C37 85.8(3) . . ?
C37 U2 U3 135.1(2) . . ?
U2 U3 U1 69.094(11) . . ?
O7 U3 U1 34.82(16) . . ?
O7 U3 U2 34.58(17) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O18 144.3(2) . . ?
O7 U3 O9 71.4(3) . . ?
O7 U3 O17 142.7(3) . . ?
O8 U3 U1 37.20(16) . . ?
O8 U3 U2 105.19(16) . . ?
O8 U3 O18 74.1(2) . . ?
O8 U3 O9 142.1(2) . . ?
O8 U3 O17 145.9(3) . . ?
O18 U3 U1 109.52(18) . . ?
O18 U3 U2 175.9(2) . . ?
O18 U3 O17 73.0(3) . . ?
O9 U3 U1 105.61(19) . . ?
O9 U3 U2 36.87(19) . . ?
O9 U3 O18 143.7(3) . . ?
O9 U3 O17 71.6(3) . . ?
O5 U3 U1 99.5(3) . . ?
O5 U3 U2 92.5(3) . . ?
O5 U3 O7 93.8(4) . . ?
O5 U3 O8 89.4(4) . . ?
O5 U3 O18 91.6(4) . . ?
O5 U3 O9 91.5(4) . . ?
O5 U3 O17 82.8(4) . . ?
O6 U3 U1 84.6(3) . . ?
O6 U3 U2 91.0(3) . . ?
O6 U3 O7 90.7(3) . . ?
O6 U3 O8 92.6(4) . . ?
O6 U3 O18 85.0(4) . . ?
O6 U3 O9 89.5(4) . . ?
O6 U3 O5 175.4(4) . . ?
O6 U3 O17 93.3(4) . . ?
O17 U3 U1 176.5(2) . . ?
O17 U3 U2 108.3(2) . . ?
U1 O7 U3 110.0(3) . . ?
U2 O7 U1 138.8(3) . . ?
U2 O7 U3 110.0(3) . . ?
C19 O12 U1 142.1(6) . . ?
U3 O8 U1 106.4(3) . . ?
C1 O10 U1 130.4(7) . . ?
C19 O13 U2 133.9(6) . . ?
C37 O14 U2 92.8(6) . . ?
U1 O16 H16A 110.6 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.3 . . ?
C37 O15 U2 94.2(6) . . ?
C55 O18 U3 126.9(7) . . ?
U2 O9 U3 105.2(3) . . ?
O12 C19 O13 116.4(8) . . ?
O12 C19 C20 124.7(8) . . ?
O13 C19 C20 118.9(8) . . ?
C22 C23 C24 119.4(9) . . ?
C22 C23 C26 119.8(10) . . ?
C24 C23 C26 120.5(10) . . ?
C86 N28 C95 124.9(9) . . ?
C85 N28 C95 110.2(9) . . ?
C85 N28 C86 122.1(9) . . ?
C94 N35 C99 113.9(10) . . ?
C94 N35 C93 121.1(11) . 7_678 ?
C99 N35 C93 122.6(10) . 7_678 ?
C95 N31 C89 125.7(9) . . ?
C90 N31 C95 111.2(9) . . ?
C90 N31 C89 121.7(9) . . ?
C79 N37 C80 121.5(10) . . ?
C79 N37 C102 113.0(9) . . ?
C102 N37 C80 124.5(10) . . ?
C31 N3 C27 120.1(10) . . ?
C31 N3 C26 120.7(10) . . ?
C27 N3 C26 119.1(9) . . ?
C87 N29 C86 123.4(10) . . ?
C87 N29 C101 114.0(9) . . ?
C101 N29 C86 121.7(9) . . ?
C49 N5 C45 119.6(11) . . ?
C49 N5 C44 122.0(11) . . ?
C45 N5 C44 118.0(12) . . ?
C79 N38 C89 121.8(9) . . ?
C79 N38 C101 112.6(9) . . ?
C101 N38 C89 122.1(9) . . ?
C9 N1 C8 116.7(10) . . ?
C13 N1 C9 119.8(10) . . ?
C13 N1 C8 123.5(10) . . ?
C81 N24 C99 112.7(9) . . ?
C81 N24 C82 123.6(10) . . ?
C82 N24 C99 122.4(10) . . ?
C83 N25 C98 112.1(9) . . ?
C83 N25 C82 121.1(10) . 7_678 ?
C82 N25 C98 120.6(10) 7_678 . ?
C52 N6 C53 115.8(12) . . ?
C67 N20 C73 111.5(14) . . ?
C67 N20 C68 121.8(13) . . ?
C68 N20 C73 125.4(14) . . ?
C67 N19 C74 110.8(14) . . ?
C67 N19 C66 124.4(13) . . ?
C74 N19 C66 123.7(14) . . ?
C91 N33 C97 121.7(9) . . ?
C92 N33 C97 112.1(9) . . ?
C92 N33 C91 122.4(9) . . ?
C69 N21 C72 112.1(16) . . ?
C69 N21 C68 123.6(14) . . ?
C72 N21 C68 123.9(16) . . ?
C55 N8 C56 122.9(10) . . ?
C55 N8 C72 111.2(13) . . ?
C72 N8 C56 123.2(13) . . ?
C71 N22 C70 124.1(14) . 5_678 ?
C69 N22 C71 110.5(14) . . ?
C69 N22 C70 121.1(13) . 5_678 ?
C92 N34 C98 111.6(9) . . ?
C92 N34 C93 123.5(10) . . ?
C93 N34 C98 123.7(10) . . ?
C78 N15 C62 122.7(13) 5_678 . ?
C63 N15 C78 112.4(14) . 5_678 ?
C63 N15 C62 122.3(13) . . ?
C63 N16 C77 111.3(13) . 5_678 ?
C63 N16 C64 118.1(12) . 5_678 ?
C77 N16 C64 122.9(14) 5_678 5_678 ?
C55 N7 C62 123.0(12) . . ?
C55 N7 C71 112.1(13) . . ?
C71 N7 C62 124.4(12) . . ?
C97 N26 C84 121.8(9) . . ?
C83 N26 C97 109.9(9) . . ?
C83 N26 C84 121.9(9) . . ?
C81 N23 C80 121.2(11) . . ?
C81 N23 C100 112.3(10) . . ?
C80 N23 C100 125.1(11) . . ?
C94 N36 C100 111.5(10) . . ?
C94 N36 C88 121.6(10) . . ?
C88 N36 C100 124.1(11) . . ?
C85 N27 C96 111.6(9) . . ?
C85 N27 C84 123.4(9) . . ?
C84 N27 C96 123.6(9) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.9(8) . . ?
N26 C97 N33 113.0(8) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 105.3(8) . . ?
C98 C97 H97 111.4 . . ?
C90 N32 C96 110.3(9) . . ?
C90 N32 C91 121.5(9) . . ?
C91 N32 C96 124.1(9) . . ?
O26 C79 N37 126.4(11) . . ?
O26 C79 N38 125.8(10) . . ?
N37 C79 N38 107.8(9) . . ?
C61 N14 C78 111.1(14) . . ?
C61 N14 C70 118.7(12) . . ?
C70 N14 C78 125.2(14) . . ?
C16 N2 C17 113.1(15) . . ?
C59 N12 C60 126.0(13) . . ?
C59 N12 C76 110.1(14) . . ?
C60 N12 C76 120.5(13) . . ?
C65 N17 C64 122.4(14) . . ?
C65 N17 C76 109.8(14) . . ?
C76 N17 C64 123.0(14) . . ?
U3 O17 H17A 109.1 . . ?
U3 O17 H17B 108.3 . . ?
H17A O17 H17B 104.5 . . ?
N28 C95 H95 110.8 . . ?
N28 C95 C96 104.8(8) . . ?
N31 C95 N28 113.5(8) . . ?
N31 C95 H95 110.8 . . ?
N31 C95 C96 105.8(9) . . ?
C96 C95 H95 110.8 . . ?
O14 C37 U2 60.8(5) . . ?
O14 C37 C38 121.7(9) . . ?
O15 C37 U2 59.7(5) . . ?
O15 C37 O14 120.5(9) . . ?
O15 C37 C38 117.8(9) . . ?
C38 C37 U2 174.7(8) . . ?
N31 C90 N32 109.4(9) . . ?
O31 C90 N31 125.0(11) . . ?
O31 C90 N32 125.6(11) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(11) . . ?
N25 C98 C97 102.8(9) . . ?
N25 C98 H98 112.0 . . ?
N34 C98 N25 113.0(9) . . ?
N34 C98 C97 104.6(9) . . ?
N34 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C36 C32 C33 120.0 . . ?
C36 C32 C29 119.6(7) . . ?
C33 C32 C29 120.2(7) . . ?
C32 C36 H36 120.0 . . ?
C32 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
N4 C35 C36 120.0 . . ?
N4 C35 H35 120.0 . . ?
C35 N4 C34 120.0 . . ?
N4 C34 H34 120.0 . . ?
C33 C34 N4 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.0(10) . . ?
C21 C22 H22 119.5 . . ?
O27 C81 N24 125.1(12) . . ?
O27 C81 N23 126.7(12) . . ?
N23 C81 N24 108.1(10) . . ?
C87 N30 C102 113.9(9) . . ?
C87 N30 C88 120.9(10) . . ?
C88 N30 C102 122.6(11) . . ?
C28 C29 C32 120.0(10) . . ?
C30 C29 C28 116.8(11) . . ?
C30 C29 C32 123.1(10) . . ?
C51 C50 C47 120.9(11) . . ?
C54 C50 C47 122.0(11) . . ?
C54 C50 C51 116.9(12) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(10) . . ?
C7 C2 C1 121.4(10) . . ?
C7 C2 C3 118.1(10) . . ?
C3 C2 C1 120.6(10) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.8(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
N27 C96 N32 113.7(8) . . ?
N27 C96 C95 103.8(8) . . ?
N27 C96 H96 111.9 . . ?
N32 C96 C95 103.1(8) . . ?
N32 C96 H96 111.9 . . ?
C95 C96 H96 111.9 . . ?
N5 C49 H49 118.3 . . ?
N5 C49 C48 123.4(11) . . ?
C48 C49 H49 118.3 . . ?
C2 C7 H7 118.4 . . ?
C2 C7 C6 123.2(10) . . ?
C6 C7 H7 118.4 . . ?
N29 C87 N30 107.2(10) . . ?
O30 C87 N29 127.0(12) . . ?
O30 C87 N30 125.5(12) . . ?
C7 C6 H6 121.4 . . ?
C7 C6 C5 117.1(11) . . ?
C5 C6 H6 121.4 . . ?
N5 C45 H45 120.0 . . ?
N5 C45 C46 120.0(13) . . ?
C46 C45 H45 120.0 . . ?
N31 C89 N38 113.3(9) . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.0(12) . . ?
C47 C46 H46 119.0 . . ?
N1 C9 H9 119.3 . . ?
N1 C9 C10 121.3(12) . . ?
C10 C9 H9 119.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(11) . . ?
C25 C24 H24 120.0 . . ?
C43 C42 H42 120.1 . . ?
C43 C42 C41 119.8(11) . . ?
C41 C42 H42 120.1 . . ?
N29 C101 H101 111.4 . . ?
N29 C101 C102 103.8(8) . . ?
N38 C101 N29 115.9(9) . . ?
N38 C101 H101 111.4 . . ?
N38 C101 C102 102.2(9) . . ?
C102 C101 H101 111.4 . . ?
O10 C1 C2 115.1(10) . . ?
O11 C1 O10 123.3(10) . . ?
O11 C1 C2 121.7(11) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(10) . . ?
C20 C21 H21 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(11) . . ?
C5 C4 H4 120.0 . . ?
O29 C85 N28 125.4(10) . . ?
O29 C85 N27 125.1(10) . . ?
N27 C85 N28 109.4(9) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 113.9(8) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
N37 C80 N23 115.1(10) . . ?
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 . . ?
O28 C83 N25 127.3(11) . . ?
O28 C83 N26 123.4(11) . . ?
N25 C83 N26 109.3(10) . . ?
N3 C31 H31 119.8 . . ?
N3 C31 C30 120.5(11) . . ?
C30 C31 H31 119.8 . . ?
C25 C20 C19 119.0(8) . . ?
C25 C20 C21 120.3(9) . . ?
C21 C20 C19 120.4(9) . . ?
C12 C11 C14 120.3(12) . . ?
C10 C11 C12 117.2(11) . . ?
C10 C11 C14 122.4(12) . . ?
N35 C94 N36 107.3(11) . . ?
O33 C94 N35 126.8(12) . . ?
O33 C94 N36 125.8(12) . . ?
N6 C52 H52 116.5 . . ?
N6 C52 C51 127.0(14) . . ?
C51 C52 H52 116.5 . . ?
C43 C38 C37 119.7(10) . . ?
C43 C38 C39 120.8(11) . . ?
C39 C38 C37 119.4(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(12) . . ?
C13 C12 H12 119.9 . . ?
N37 C102 N30 114.7(9) . . ?
N37 C102 C101 104.1(9) . . ?
N37 C102 H102 112.1 . . ?
N30 C102 C101 100.9(9) . . ?
N30 C102 H102 112.1 . . ?
C101 C102 H102 112.1 . . ?
N33 C91 N32 114.3(9) . . ?
N33 C91 H91A 108.7 . . ?
N33 C91 H91B 108.7 . . ?
N32 C91 H91A 108.7 . . ?
N32 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 C42 120.1(11) . . ?
C38 C43 H43 120.0 . . ?
N35 C99 N24 114.2(10) . . ?
N35 C99 H99 112.4 . . ?
N35 C99 C100 102.3(9) . . ?
N24 C99 H99 112.4 . . ?
N24 C99 C100 102.3(9) . . ?
C100 C99 H99 112.4 . . ?
C9 C10 C11 119.5(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N33 C92 N34 107.6(10) . . ?
O32 C92 N33 126.4(11) . . ?
O32 C92 N34 126.0(11) . . ?
C46 C47 C50 120.8(11) . . ?
C46 C47 C48 115.6(12) . . ?
C48 C47 C50 123.6(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(12) . . ?
C4 C3 H3 119.1 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.8(13) . . ?
C54 C53 H53 119.1 . . ?
C42 C41 C44 121.1(11) . . ?
C40 C41 C42 119.5(11) . . ?
C40 C41 C44 119.4(12) . . ?
N1 C13 C12 121.8(12) . . ?
N1 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
O19 C57 N10 127.1(14) . . ?
O19 C57 N9 125.0(14) . . ?
N9 C57 N10 107.9(12) . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 113.0(8) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
O20 C59 N12 120.9(14) . . ?
O20 C59 N11 127.4(16) . . ?
N11 C59 N12 111.7(14) . . ?
N24 C82 N25 112.8(9) . 7_678 ?
N24 C82 H82A 109.0 . . ?
N24 C82 H82B 109.0 . . ?
N25 C82 H82A 109.0 7_678 . ?
N25 C82 H82B 109.0 7_678 . ?
H82A C82 H82B 107.8 . . ?
O21 C61 N14 126.3(17) . . ?
O21 C61 N13 126.0(16) . . ?
N14 C61 N13 107.7(13) . . ?
N3 C27 C28 120.2(10) . . ?
N3 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C18 C14 C11 121.9(14) . . ?
C18 C14 C15 117.7(14) . . ?
C15 C14 C11 120.4(14) . . ?
N35 C93 H93A 108.9 7_678 . ?
N35 C93 H93B 108.9 7_678 . ?
N34 C93 N35 113.6(10) . 7_678 ?
N34 C93 H93A 108.9 . . ?
N34 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.2(13) . . ?
C52 C51 H51 121.4 . . ?
N23 C100 N36 114.0(10) . . ?
N23 C100 C99 104.4(10) . . ?
N23 C100 H100 111.1 . . ?
N36 C100 C99 104.7(10) . . ?
N36 C100 H100 111.1 . . ?
C99 C100 H100 111.1 . . ?
N8 C56 H56A 108.5 . . ?
N8 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
N9 C56 N8 115.1(11) . . ?
N9 C56 H56A 108.5 . . ?
N9 C56 H56B 108.5 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(11) . . ?
C31 C30 H30 119.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
N3 C26 C23 112.7(9) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 N5 107.7(10) . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O24 C65 N17 121.9(18) . . ?
O24 C65 N18 127.2(16) . . ?
N18 C65 N17 110.9(14) . . ?
N15 C78 N14 114.4(13) 5_678 . ?
N15 C78 H78 111.3 5_678 . ?
N15 C78 C77 103.9(13) 5_678 . ?
N14 C78 H78 111.3 . . ?
N14 C78 C77 104.2(12) . . ?
C77 C78 H78 111.3 . . ?
N36 C88 N30 113.1(10) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
O18 C55 N8 126.1(14) . . ?
O18 C55 N7 125.3(15) . . ?
N8 C55 N7 108.6(12) . . ?
N15 C62 N7 114.9(12) . . ?
N15 C62 H62A 108.5 . . ?
N15 C62 H62B 108.5 . . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C50 C54 C53 121.1(13) . . ?
C50 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
N20 C73 H73 110.6 . . ?
N20 C73 C74 104.1(12) . . ?
N20 C73 N9 116.4(12) . . ?
C74 C73 H73 110.6 . . ?
N9 C73 H73 110.6 . . ?
N9 C73 C74 104.0(12) . . ?
N16 C63 N15 107.4(12) . . ?
O25 C63 N15 125.2(17) . . ?
O25 C63 N16 127.1(16) . . ?
C49 C48 C47 119.3(13) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N16 C77 C78 103.6(12) 5_678 . ?
N16 C77 H77 111.0 5_678 . ?
N16 C77 N13 114.6(12) 5_678 . ?
C78 C77 H77 111.0 . . ?
N13 C77 C78 105.1(14) . . ?
N13 C77 H77 111.0 . . ?
N22 C71 N7 115.0(12) . . ?
N22 C71 H71 111.1 . . ?
N22 C71 C72 105.3(12) . . ?
N7 C71 H71 111.1 . . ?
N7 C71 C72 102.8(11) . . ?
C72 C71 H71 111.1 . . ?
C76 C75 H75 111.8 . . ?
N18 C75 H75 111.8 . . ?
N18 C75 C76 103.8(13) . . ?
N18 C75 N11 115.1(13) . . ?
N11 C75 H75 111.8 . . ?
N11 C75 C76 101.9(12) . . ?
N21 C69 N22 108.0(15) . . ?
O22 C69 N21 125.3(17) . . ?
O22 C69 N22 126.6(18) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(12) . . ?
C40 C39 H39 120.3 . . ?
N20 C67 N19 110.1(13) . . ?
O23 C67 N20 126.7(16) . . ?
O23 C67 N19 123.1(15) . . ?
N16 C64 N17 112.0(12) 5_678 . ?
N16 C64 H64A 109.2 5_678 . ?
N16 C64 H64B 109.2 5_678 . ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C14 C18 H18 119.9 . . ?
C14 C18 C17 120.3(19) . . ?
C17 C18 H18 119.9 . . ?
C14 C15 H15 122.9 . . ?
C14 C15 C16 114.2(16) . . ?
C16 C15 H15 122.9 . . ?
C41 C40 C39 120.4(12) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
N12 C60 H60A 108.6 . . ?
N12 C60 H60B 108.6 . . ?
H60A C60 H60B 107.5 . . ?
N13 C60 N12 114.8(13) . . ?
N13 C60 H60A 108.6 . . ?
N13 C60 H60B 108.6 . . ?
N2 C17 C18 125(2) . . ?
N2 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
N19 C74 C73 102.9(12) . . ?
N19 C74 H74 112.3 . . ?
N19 C74 N10 113.4(11) . . ?
C73 C74 H74 112.3 . . ?
N10 C74 C73 102.9(12) . . ?
N10 C74 H74 112.3 . . ?
N21 C72 N8 114.7(12) . . ?
N21 C72 C71 103.1(13) . . ?
N21 C72 H72 111.4 . . ?
N8 C72 C71 104.3(13) . . ?
N8 C72 H72 111.4 . . ?
C71 C72 H72 111.4 . . ?
N22 C70 H70A 109.0 5_678 . ?
N22 C70 H70B 109.0 5_678 . ?
N14 C70 N22 112.9(11) . 5_678 ?
N14 C70 H70A 109.0 . . ?
N14 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
N12 C76 N17 114.6(13) . . ?
N12 C76 C75 104.6(13) . . ?
N12 C76 H76 111.2 . . ?
N17 C76 C75 103.7(12) . . ?
N17 C76 H76 111.2 . . ?
C75 C76 H76 111.2 . . ?
N2 C16 C15 129.9(17) . . ?
N2 C16 H16 115.1 . . ?
C15 C16 H16 115.1 . . ?
H58A C58 H58B 107.6 . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
N10 C58 N11 114.6(11) . . ?
N19 C66 H66A 109.1 . . ?
N19 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
N18 C66 N19 112.6(12) . . ?
N18 C66 H66A 109.1 . . ?
N18 C66 H66B 109.1 . . ?
N20 C68 N21 115.1(13) . . ?
N20 C68 H68A 108.5 . . ?
N20 C68 H68B 108.5 . . ?
N21 C68 H68A 108.5 . . ?
N21 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C61 N13 C77 111.1(14) . . ?
C60 N13 C61 122.7(14) . . ?
C60 N13 C77 124.2(15) . . ?
C65 N18 C75 111.1(14) . . ?
C65 N18 C66 123.0(14) . . ?
C66 N18 C75 122.4(14) . . ?
C59 N11 C75 111.6(14) . . ?
C59 N11 C58 124.7(13) . . ?
C58 N11 C75 123.4(13) . . ?
C57 N10 C74 111.8(12) . . ?
C57 N10 C58 121.0(12) . . ?
C58 N10 C74 124.2(13) . . ?
C57 N9 C56 121.8(11) . . ?
C57 N9 C73 113.0(13) . . ?
C56 N9 C73 121.5(11) . . ?
C6 C5 C8 120.6(11) . . ?
C4 C5 C6 119.7(10) . . ?
C4 C5 C8 119.6(10) . . ?
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 3.7192(6) . ?
U1 O7 2.260(7) . ?
U1 O12 2.456(7) . ?
U1 O8 2.344(7) . ?
U1 O10 2.395(7) . ?
U1 O16 2.493(7) . ?
U1 O1 1.779(7) . ?
U1 O2 1.773(7) . ?
U2 U3 3.6982(6) . ?
U2 O7 2.233(7) . ?
U2 O13 2.343(7) . ?
U2 O14 2.512(7) . ?
U2 O15 2.489(7) . ?
U2 O3 1.768(8) . ?
U2 O9 2.300(8) . ?
U2 O4 1.746(8) . ?
U2 C37 2.875(10) . ?
U3 O7 2.281(6) . ?
U3 O8 2.300(7) . ?
U3 O18 2.473(8) . ?
U3 O9 2.354(8) . ?
U3 O5 1.777(10) . ?
U3 O6 1.752(10) . ?
U3 O17 2.742(12) . ?
O21 C61 1.211(17) . ?
O12 C19 1.270(10) . ?
O10 C1 1.292(13) . ?
O13 C19 1.324(11) . ?
O14 C37 1.278(12) . ?
O16 H16A 0.8769 . ?
O16 H16B 0.8753 . ?
O15 C37 1.267(12) . ?
O18 C55 1.228(15) . ?
C19 C20 1.405(12) . ?
C23 C22 1.370(15) . ?
C23 C24 1.387(16) . ?
C23 C26 1.540(14) . ?
O26 C79 1.229(13) . ?
O29 C85 1.245(13) . ?
N28 C95 1.463(13) . ?
N28 C86 1.458(13) . ?
N28 C85 1.362(13) . ?
N35 C94 1.372(16) . ?
N35 C99 1.449(15) . ?
N35 C93 1.451(15) 7_678 ?
N31 C95 1.434(13) . ?
N31 C90 1.354(14) . ?
N31 C89 1.436(14) . ?
N37 C79 1.365(14) . ?
N37 C80 1.427(14) . ?
N37 C102 1.416(15) . ?
N3 C31 1.338(14) . ?
N3 C27 1.358(15) . ?
N3 C26 1.476(14) . ?
N29 C86 1.449(15) . ?
N29 C87 1.346(15) . ?
N29 C101 1.439(13) . ?
N5 C49 1.319(17) . ?
N5 C45 1.324(15) . ?
N5 C44 1.506(16) . ?
N38 C79 1.382(14) . ?
N38 C89 1.454(14) . ?
N38 C101 1.441(14) . ?
N1 C9 1.343(15) . ?
N1 C8 1.513(14) . ?
N1 C13 1.303(15) . ?
N24 C81 1.378(15) . ?
N24 C99 1.453(15) . ?
N24 C82 1.427(14) . ?
O30 C87 1.210(13) . ?
O28 C83 1.243(13) . ?
O19 C57 1.201(15) . ?
N25 C98 1.461(14) . ?
N25 C83 1.333(15) . ?
N25 C82 1.450(14) 7_678 ?
N6 C52 1.296(18) . ?
N6 C53 1.364(17) . ?
N20 C73 1.421(17) . ?
N20 C67 1.350(19) . ?
N20 C68 1.397(19) . ?
N19 C67 1.355(19) . ?
N19 C74 1.447(19) . ?
N19 C66 1.47(2) . ?
O31 C90 1.225(13) . ?
N33 C97 1.452(13) . ?
N33 C91 1.439(14) . ?
N33 C92 1.364(14) . ?
N21 C69 1.35(2) . ?
N21 C72 1.441(18) . ?
N21 C68 1.46(2) . ?
N8 C56 1.467(19) . ?
N8 C55 1.341(18) . ?
N8 C72 1.443(16) . ?
N22 C71 1.426(17) . ?
N22 C69 1.38(2) . ?
N22 C70 1.42(2) 5_678 ?
O11 C1 1.223(14) . ?
O27 C81 1.208(14) . ?
N34 C98 1.434(14) . ?
N34 C92 1.396(15) . ?
N34 C93 1.429(15) . ?
N15 C78 1.418(17) 5_678 ?
N15 C62 1.44(2) . ?
N15 C63 1.366(19) . ?
N16 C63 1.37(2) . ?
N16 C77 1.432(18) 5_678 ?
N16 C64 1.45(2) 5_678 ?
O33 C94 1.214(15) . ?
N7 C55 1.351(17) . ?
N7 C62 1.47(2) . ?
N7 C71 1.445(16) . ?
N26 C97 1.440(13) . ?
N26 C83 1.390(14) . ?
N26 C84 1.462(14) . ?
O23 C67 1.263(17) . ?
N23 C81 1.368(16) . ?
N23 C80 1.437(14) . ?
N23 C100 1.438(16) . ?
O32 C92 1.225(14) . ?
N36 C94 1.396(15) . ?
N36 C100 1.449(16) . ?
N36 C88 1.437(14) . ?
N27 C96 1.453(13) . ?
N27 C85 1.357(14) . ?
N27 C84 1.433(14) . ?
C97 H97 0.9800 . ?
C97 C98 1.516(15) . ?
N32 C90 1.376(14) . ?
N32 C96 1.475(13) . ?
N32 C91 1.438(14) . ?
N14 C61 1.388(19) . ?
N14 C78 1.450(17) . ?
N14 C70 1.42(2) . ?
N2 C17 1.31(3) . ?
N2 C16 1.27(2) . ?
N12 C59 1.360(19) . ?
N12 C60 1.42(2) . ?
N12 C76 1.447(19) . ?
N17 C65 1.38(2) . ?
N17 C64 1.48(2) . ?
N17 C76 1.476(19) . ?
O25 C63 1.221(15) . ?
O20 C59 1.237(16) . ?
O22 C69 1.232(19) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8499 . ?
C95 H95 0.9800 . ?
C95 C96 1.500(15) . ?
C37 C38 1.520(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.407(16) . ?
C28 C27 1.362(17) . ?
C98 H98 0.9800 . ?
C32 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C29 1.493(13) . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 N4 1.3900 . ?
N4 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.390(14) . ?
O24 C65 1.236(18) . ?
N30 C87 1.374(15) . ?
N30 C102 1.464(14) . ?
N30 C88 1.439(15) . ?
C29 C30 1.366(15) . ?
C50 C47 1.461(17) . ?
C50 C51 1.420(17) . ?
C50 C54 1.358(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(15) . ?
C25 C20 1.366(14) . ?
C2 C7 1.343(15) . ?
C2 C1 1.491(14) . ?
C2 C3 1.390(15) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C96 H96 0.9800 . ?
C49 H49 0.9300 . ?
C49 C48 1.346(19) . ?
C7 H7 0.9300 . ?
C7 C6 1.406(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.419(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(18) . ?
C24 H24 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.381(15) . ?
C42 C41 1.383(16) . ?
C101 H101 0.9800 . ?
C101 C102 1.567(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.390(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(15) . ?
C4 C5 1.378(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.514(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.345(16) . ?
C11 C12 1.386(17) . ?
C11 C10 1.376(18) . ?
C11 C14 1.489(17) . ?
C52 H52 0.9300 . ?
C52 C51 1.347(19) . ?
C38 C43 1.365(15) . ?
C38 C39 1.371(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(16) . ?
C102 H102 0.9800 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C43 H43 0.9300 . ?
C99 H99 0.9800 . ?
C99 C100 1.552(16) . ?
C10 H10 0.9300 . ?
C47 C48 1.402(16) . ?
C3 H3 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.366(18) . ?
C41 C44 1.505(16) . ?
C41 C40 1.380(18) . ?
C13 H13 0.9300 . ?
C57 N10 1.378(18) . ?
C57 N9 1.373(17) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C59 N11 1.325(18) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C61 N13 1.41(2) . ?
C27 H27 0.9300 . ?
C14 C18 1.35(2) . ?
C14 C15 1.397(19) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C51 H51 0.9300 . ?
C100 H100 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.440(19) . ?
C30 H30 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C65 N18 1.35(2) . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C54 H54 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.55(2) . ?
C73 N9 1.438(16) . ?
C48 H48 0.9300 . ?
C77 H77 0.9800 . ?
C77 N13 1.434(18) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C75 N18 1.462(18) . ?
C75 N11 1.474(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C40 H40 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 N13 1.39(2) . ?
C17 H17 0.9300 . ?
C74 H74 0.9800 . ?
C74 N10 1.475(17) . ?
C72 H72 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C76 H76 0.9800 . ?
C16 H16 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N11 1.454(19) . ?
C58 N10 1.405(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N18 1.42(2) . ?
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 O12 C19 O13 -34.2(14) . . . . ?
U1 O12 C19 C20 147.5(8) . . . . ?
U1 O10 C1 O11 -0.1(18) . . . . ?
U1 O10 C1 C2 180.0(7) . . . . ?
U2 O13 C19 O12 -32.3(12) . . . . ?
U2 O13 C19 C20 146.1(7) . . . . ?
U2 O14 C37 O15 -2.0(10) . . . . ?
U2 O14 C37 C38 174.5(9) . . . . ?
U2 O15 C37 O14 2.0(10) . . . . ?
U2 O15 C37 C38 -174.7(8) . . . . ?
U3 O18 C55 N8 87.2(15) . . . . ?
U3 O18 C55 N7 -92.2(15) . . . . ?
O21 C61 N13 C77 178.8(13) . . . . ?
O21 C61 N13 C60 14(2) . . . . ?
O12 C19 C20 C25 -28.8(15) . . . . ?
O12 C19 C20 C21 157.1(10) . . . . ?
O13 C19 C20 C25 152.9(9) . . . . ?
O13 C19 C20 C21 -21.1(14) . . . . ?
O14 C37 C38 C43 -5.3(16) . . . . ?
O14 C37 C38 C39 177.0(11) . . . . ?
O15 C37 C38 C43 171.3(11) . . . . ?
O15 C37 C38 C39 -6.4(16) . . . . ?
C23 C22 C21 C20 -0.6(16) . . . . ?
N28 C95 C96 N27 1.1(10) . . . . ?
N28 C95 C96 N32 -117.8(8) . . . . ?
N35 C99 C100 N23 -121.4(10) . . . . ?
N35 C99 C100 N36 -1.2(12) . . . . ?
N31 C95 C96 N27 121.3(9) . . . . ?
N31 C95 C96 N32 2.5(10) . . . . ?
N3 C31 C30 C29 2(2) . . . . ?
N29 C101 C102 N37 122.8(9) . . . . ?
N29 C101 C102 N30 3.7(11) . . . . ?
N5 C49 C48 C47 -2(2) . . . . ?
N5 C45 C46 C47 1(2) . . . . ?
N38 C101 C102 N37 1.9(10) . . . . ?
N38 C101 C102 N30 -117.2(9) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N1 C8 C5 C6 80.6(14) . . . . ?
N1 C8 C5 C4 -103.2(13) . . . . ?
N24 C99 C100 N23 -2.8(12) . . . . ?
N24 C99 C100 N36 117.3(10) . . . . ?
O19 C57 N10 C74 -171.7(13) . . . . ?
O19 C57 N10 C58 -10(2) . . . . ?
O19 C57 N9 C56 14(2) . . . . ?
O19 C57 N9 C73 172.4(13) . . . . ?
N6 C52 C51 C50 -5(2) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N20 C73 C74 N19 -3.2(13) . . . . ?
N20 C73 C74 N10 -121.2(11) . . . . ?
N20 C73 N9 C57 116.8(15) . . . . ?
N20 C73 N9 C56 -84.4(17) . . . . ?
N19 C74 N10 C57 -115.2(14) . . . . ?
N19 C74 N10 C58 84.3(17) . . . . ?
N19 C66 N18 C65 110.6(17) . . . . ?
N19 C66 N18 C75 -92.5(18) . . . . ?
N33 C97 C98 N25 116.0(9) . . . . ?
N33 C97 C98 N34 -2.2(11) . . . . ?
N8 C56 N9 C57 -116.3(14) . . . . ?
N8 C56 N9 C73 86.8(16) . . . . ?
N22 C71 C72 N21 7.9(13) . . . . ?
N22 C71 C72 N8 -112.2(11) . . . . ?
N15 C78 C77 N16 7.5(14) 5_678 . . 5_678 ?
N15 C78 C77 N13 128.1(11) 5_678 . . . ?
N16 C77 N13 C61 108.9(16) 5_678 . . . ?
N16 C77 N13 C60 -87.0(18) 5_678 . . . ?
N7 C71 C72 N21 128.7(11) . . . . ?
N7 C71 C72 N8 8.6(14) . . . . ?
N26 C97 C98 N25 -3.0(10) . . . . ?
N26 C97 C98 N34 -121.2(9) . . . . ?
C97 N33 C91 N32 77.1(13) . . . . ?
C97 N33 C92 N34 -4.8(13) . . . . ?
C97 N33 C92 O32 175.1(12) . . . . ?
C97 N26 C83 O28 -175.5(10) . . . . ?
C97 N26 C83 N25 6.1(12) . . . . ?
C97 N26 C84 N27 -87.0(12) . . . . ?
C79 N37 C80 N23 -111.8(12) . . . . ?
C79 N37 C102 N30 110.2(11) . . . . ?
C79 N37 C102 C101 0.9(12) . . . . ?
C79 N38 C89 N31 119.0(11) . . . . ?
C79 N38 C101 N29 -116.3(10) . . . . ?
C79 N38 C101 C102 -4.2(11) . . . . ?
N14 C61 N13 C77 -1.7(15) . . . . ?
N14 C61 N13 C60 -166.1(12) . . . . ?
N14 C78 C77 N16 -112.6(12) . . . 5_678 ?
N14 C78 C77 N13 8.0(14) . . . . ?
N12 C59 N11 C75 -3.6(16) . . . . ?
N12 C59 N11 C58 -177.8(12) . . . . ?
N12 C60 N13 C61 -113.6(15) . . . . ?
N12 C60 N13 C77 84.1(18) . . . . ?
N17 C65 N18 C75 8.3(17) . . . . ?
N17 C65 N18 C66 167.6(14) . . . . ?
O20 C59 N11 C75 174.8(13) . . . . ?
O20 C59 N11 C58 1(2) . . . . ?
C95 N28 C86 N29 -84.5(13) . . . . ?
C95 N28 C85 O29 -171.6(10) . . . . ?
C95 N28 C85 N27 4.8(12) . . . . ?
C95 N31 C90 O31 176.0(11) . . . . ?
C95 N31 C90 N32 -1.3(12) . . . . ?
C95 N31 C89 N38 84.0(13) . . . . ?
C37 C38 C43 C42 -179.8(11) . . . . ?
C37 C38 C39 C40 178.3(12) . . . . ?
C90 N31 C95 N28 113.5(10) . . . . ?
C90 N31 C95 C96 -0.9(12) . . . . ?
C90 N31 C89 N38 -110.6(11) . . . . ?
C90 N32 C96 N27 -115.1(10) . . . . ?
C90 N32 C96 C95 -3.4(11) . . . . ?
C90 N32 C91 N33 120.6(11) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
C98 N25 C83 O28 173.3(11) . . . . ?
C98 N25 C83 N26 -8.3(12) . . . . ?
C98 N34 C92 N33 3.3(13) . . . . ?
C98 N34 C92 O32 -176.7(12) . . . . ?
C98 N34 C93 N35 -81.1(15) . . . 7_678 ?
C32 C36 C35 N4 0.0 . . . . ?
C32 C29 C30 C31 172.0(12) . . . . ?
C36 C32 C33 C34 0.0 . . . . ?
C36 C32 C29 C28 -160.9(10) . . . . ?
C36 C32 C29 C30 22.0(15) . . . . ?
C36 C35 N4 C34 0.0 . . . . ?
C35 N4 C34 C33 0.0 . . . . ?
N4 C34 C33 C32 0.0 . . . . ?
C33 C32 C36 C35 0.0 . . . . ?
C33 C32 C29 C28 24.0(14) . . . . ?
C33 C32 C29 C30 -153.1(10) . . . . ?
C22 C23 C24 C25 2.9(18) . . . . ?
C22 C23 C26 N3 -81.3(13) . . . . ?
C22 C21 C20 C19 174.4(9) . . . . ?
C22 C21 C20 C25 0.4(16) . . . . ?
C81 N24 C99 N35 113.2(11) . . . . ?
C81 N24 C99 C100 3.5(13) . . . . ?
C81 N24 C82 N25 -111.2(12) . . . 7_678 ?
C81 N23 C80 N37 112.5(13) . . . . ?
C81 N23 C100 N36 -112.2(11) . . . . ?
C81 N23 C100 C99 1.5(14) . . . . ?
O24 C65 N18 C75 -174.5(15) . . . . ?
O24 C65 N18 C66 -15(3) . . . . ?
C29 C28 C27 N3 2(2) . . . . ?
C29 C32 C36 C35 -175.1(9) . . . . ?
C29 C32 C33 C34 175.1(9) . . . . ?
C50 C47 C48 C49 -178.1(12) . . . . ?
C2 C7 C6 C5 -2.8(17) . . . . ?
C86 N28 C95 N31 80.1(13) . . . . ?
C86 N28 C95 C96 -164.9(10) . . . . ?
C86 N28 C85 O29 -9.7(17) . . . . ?
C86 N28 C85 N27 166.7(9) . . . . ?
C86 N29 C87 O30 6.2(17) . . . . ?
C86 N29 C87 N30 -168.0(9) . . . . ?
C86 N29 C101 N38 -82.6(12) . . . . ?
C86 N29 C101 C102 166.2(9) . . . . ?
C96 N27 C85 O29 172.3(10) . . . . ?
C96 N27 C85 N28 -4.1(12) . . . . ?
C96 N27 C84 N26 77.3(13) . . . . ?
C96 N32 C90 N31 3.0(12) . . . . ?
C96 N32 C90 O31 -174.3(11) . . . . ?
C96 N32 C91 N33 -84.5(13) . . . . ?
C49 N5 C45 C46 1.0(19) . . . . ?
C49 N5 C44 C41 -80.4(15) . . . . ?
C7 C2 C1 O10 2.1(16) . . . . ?
C7 C2 C1 O11 -177.8(12) . . . . ?
C7 C2 C3 C4 -0.4(18) . . . . ?
C7 C6 C5 C4 3.0(16) . . . . ?
C7 C6 C5 C8 179.2(10) . . . . ?
C87 N29 C86 N28 -109.6(11) . . . . ?
C87 N29 C101 N38 108.1(10) . . . . ?
C87 N29 C101 C102 -3.1(12) . . . . ?
C87 N30 C102 N37 -114.7(11) . . . . ?
C87 N30 C102 C101 -3.5(12) . . . . ?
C87 N30 C88 N36 115.1(12) . . . . ?
C45 N5 C49 C48 -0.3(19) . . . . ?
C45 N5 C44 C41 92.6(14) . . . . ?
C45 C46 C47 C50 178.7(12) . . . . ?
C45 C46 C47 C48 -2.6(19) . . . . ?
C89 N31 C95 N28 -79.8(13) . . . . ?
C89 N31 C95 C96 165.8(9) . . . . ?
C89 N31 C90 O31 8.7(18) . . . . ?
C89 N31 C90 N32 -168.6(9) . . . . ?
C89 N38 C79 O26 -15.1(17) . . . . ?
C89 N38 C79 N37 164.1(9) . . . . ?
C89 N38 C101 N29 84.6(12) . . . . ?
C89 N38 C101 C102 -163.2(9) . . . . ?
C46 C47 C48 C49 3.2(18) . . . . ?
C9 N1 C8 C5 130.9(12) . . . . ?
C9 N1 C13 C12 3.8(19) . . . . ?
C24 C23 C22 C21 -1.0(16) . . . . ?
C24 C23 C26 N3 104.6(13) . . . . ?
C24 C25 C20 C19 -172.6(10) . . . . ?
C24 C25 C20 C21 1.4(17) . . . . ?
C42 C41 C44 N5 106.0(14) . . . . ?
C42 C41 C40 C39 -2(2) . . . . ?
C101 N29 C86 N28 82.1(12) . . . . ?
C101 N29 C87 O30 175.3(11) . . . . ?
C101 N29 C87 N30 1.1(12) . . . . ?
C101 N38 C79 O26 -174.2(10) . . . . ?
C101 N38 C79 N37 5.0(12) . . . . ?
C101 N38 C89 N31 -83.8(13) . . . . ?
C1 C2 C7 C6 -176.6(11) . . . . ?
C1 C2 C3 C4 177.7(11) . . . . ?
C85 N28 C95 N31 -118.6(10) . . . . ?
C85 N28 C95 C96 -3.6(11) . . . . ?
C85 N28 C86 N29 116.2(11) . . . . ?
C85 N27 C96 N32 113.1(10) . . . . ?
C85 N27 C96 C95 1.8(11) . . . . ?
C85 N27 C84 N26 -117.3(11) . . . . ?
C8 N1 C9 C10 176.2(13) . . . . ?
C8 N1 C13 C12 -175.4(11) . . . . ?
C80 N37 C79 O26 6.7(17) . . . . ?
C80 N37 C79 N38 -172.4(9) . . . . ?
C80 N37 C102 N30 -81.3(13) . . . . ?
C80 N37 C102 C101 169.4(9) . . . . ?
C80 N23 C81 N24 168.2(10) . . . . ?
C80 N23 C81 O27 -9(2) . . . . ?
C80 N23 C100 N36 80.8(15) . . . . ?
C80 N23 C100 C99 -165.5(11) . . . . ?
C83 N25 C98 N34 119.1(11) . . . . ?
C83 N25 C98 C97 7.0(12) . . . . ?
C83 N26 C97 N33 -114.3(9) . . . . ?
C83 N26 C97 C98 -1.6(11) . . . . ?
C83 N26 C84 N27 124.0(11) . . . . ?
C31 N3 C27 C28 -5.7(19) . . . . ?
C31 N3 C26 C23 -54.0(15) . . . . ?
C20 C25 C24 C23 -3.1(18) . . . . ?
C11 C12 C13 N1 -0.8(19) . . . . ?
C11 C14 C18 C17 -175.8(14) . . . . ?
C11 C14 C15 C16 175.6(12) . . . . ?
C94 N35 C99 N24 -111.6(12) . . . . ?
C94 N35 C99 C100 -1.9(14) . . . . ?
C94 N36 C100 N23 117.5(12) . . . . ?
C94 N36 C100 C99 3.9(14) . . . . ?
C94 N36 C88 N30 -116.7(13) . . . . ?
C52 N6 C53 C54 -3(2) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C12 C11 C14 C18 18.0(19) . . . . ?
C12 C11 C14 C15 -158.9(12) . . . . ?
C102 N37 C79 O26 175.6(11) . . . . ?
C102 N37 C79 N38 -3.5(12) . . . . ?
C102 N37 C80 N23 80.6(15) . . . . ?
C102 N30 C87 N29 1.8(12) . . . . ?
C102 N30 C87 O30 -172.5(11) . . . . ?
C102 N30 C88 N36 -84.3(14) . . . . ?
C91 N33 C97 N26 -83.6(12) . . . . ?
C91 N33 C97 C98 162.8(9) . . . . ?
C91 N33 C92 N34 -163.1(10) . . . . ?
C91 N33 C92 O32 16.9(18) . . . . ?
C91 N32 C90 N31 161.1(10) . . . . ?
C91 N32 C90 O31 -16.2(17) . . . . ?
C91 N32 C96 N27 87.6(12) . . . . ?
C91 N32 C96 C95 -160.7(9) . . . . ?
C43 C42 C41 C44 -177.6(12) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C43 C38 C39 C40 1(2) . . . . ?
C99 N35 C94 O33 -177.6(13) . . . . ?
C99 N35 C94 N36 4.4(15) . . . . ?
C99 N24 C81 O27 174.0(12) . . . . ?
C99 N24 C81 N23 -2.7(13) . . . . ?
C99 N24 C82 N25 82.6(14) . . . 7_678 ?
C10 C11 C12 C13 -2.9(19) . . . . ?
C10 C11 C14 C18 -166.0(14) . . . . ?
C10 C11 C14 C15 17.1(19) . . . . ?
C92 N33 C97 N26 118.0(10) . . . . ?
C92 N33 C97 C98 4.4(12) . . . . ?
C92 N33 C91 N32 -126.7(11) . . . . ?
C92 N34 C98 N25 -111.5(11) . . . . ?
C92 N34 C98 C97 -0.5(12) . . . . ?
C92 N34 C93 N35 112.4(13) . . . 7_678 ?
C47 C50 C51 C52 176.9(12) . . . . ?
C47 C50 C54 C53 -174.5(13) . . . . ?
C3 C2 C7 C6 1.5(18) . . . . ?
C3 C2 C1 O10 -176.0(11) . . . . ?
C3 C2 C1 O11 4.1(19) . . . . ?
C3 C4 C5 C6 -2.0(17) . . . . ?
C3 C4 C5 C8 -178.3(11) . . . . ?
C53 N6 C52 C51 6(2) . . . . ?
C41 C42 C43 C38 2(2) . . . . ?
C13 N1 C9 C10 -3(2) . . . . ?
C13 N1 C8 C5 -49.8(16) . . . . ?
C84 N26 C97 N33 93.4(11) . . . . ?
C84 N26 C97 C98 -153.8(9) . . . . ?
C84 N26 C83 O28 -23.2(16) . . . . ?
C84 N26 C83 N25 158.3(10) . . . . ?
C84 N27 C96 N32 -80.0(12) . . . . ?
C84 N27 C96 C95 168.7(9) . . . . ?
C84 N27 C85 O29 5.3(17) . . . . ?
C84 N27 C85 N28 -171.1(10) . . . . ?
C59 N12 C60 N13 121.6(16) . . . . ?
C59 N12 C76 N17 -114.8(15) . . . . ?
C59 N12 C76 C75 -1.9(15) . . . . ?
C82 N24 C81 O27 6.6(19) . . . . ?
C82 N24 C81 N23 -170.2(10) . . . . ?
C82 N24 C99 N35 -79.2(13) . . . . ?
C82 N24 C99 C100 171.1(10) . . . . ?
C82 N25 C98 N34 -88.1(12) 7_678 . . . ?
C82 N25 C98 C97 159.8(9) 7_678 . . . ?
C82 N25 C83 O28 20.6(18) 7_678 . . . ?
C82 N25 C83 N26 -161.0(10) 7_678 . . . ?
C61 N14 C78 N15 -122.3(14) . . . 5_678 ?
C61 N14 C78 C77 -9.5(14) . . . . ?
C61 N14 C70 N22 128.3(13) . . . 5_678 ?
C27 N3 C31 C30 4.0(18) . . . . ?
C27 N3 C26 C23 129.4(11) . . . . ?
C27 C28 C29 C32 -173.9(12) . . . . ?
C27 C28 C29 C30 3.4(19) . . . . ?
C14 C11 C12 C13 173.3(11) . . . . ?
C14 C11 C10 C9 -172.5(13) . . . . ?
C14 C18 C17 N2 1(3) . . . . ?
C14 C15 C16 N2 -1(3) . . . . ?
C93 N35 C94 O33 -14(2) 7_678 . . . ?
C93 N35 C94 N36 167.5(11) 7_678 . . . ?
C93 N35 C99 N24 85.5(13) 7_678 . . . ?
C93 N35 C99 C100 -164.7(10) 7_678 . . . ?
C93 N34 C98 N25 80.6(14) . . . . ?
C93 N34 C98 C97 -168.4(10) . . . . ?
C93 N34 C92 N33 171.2(10) . . . . ?
C93 N34 C92 O32 -9(2) . . . . ?
C51 C50 C47 C46 -43.9(18) . . . . ?
C51 C50 C47 C48 137.6(13) . . . . ?
C51 C50 C54 C53 1(2) . . . . ?
C100 N23 C81 N24 0.6(14) . . . . ?
C100 N23 C81 O27 -176.1(12) . . . . ?
C100 N23 C80 N37 -81.6(16) . . . . ?
C100 N36 C94 N35 -5.2(14) . . . . ?
C100 N36 C94 O33 176.7(13) . . . . ?
C100 N36 C88 N30 83.8(16) . . . . ?
C56 N8 C55 O18 -10(2) . . . . ?
C56 N8 C55 N7 169.7(11) . . . . ?
C56 N8 C72 N21 75.9(19) . . . . ?
C56 N8 C72 C71 -172.1(12) . . . . ?
C26 C23 C22 C21 -175.2(10) . . . . ?
C26 C23 C24 C25 176.9(11) . . . . ?
C26 N3 C31 C30 -172.5(12) . . . . ?
C26 N3 C27 C28 170.8(12) . . . . ?
C44 N5 C49 C48 172.6(12) . . . . ?
C44 N5 C45 C46 -172.2(11) . . . . ?
C44 C41 C40 C39 176.2(14) . . . . ?
C65 N17 C64 N16 -127.3(16) . . . 5_678 ?
C65 N17 C76 N12 117.7(15) . . . . ?
C65 N17 C76 C75 4.3(16) . . . . ?
C78 N15 C62 N7 -82.2(17) 5_678 . . . ?
C78 N15 C63 N16 6.1(16) 5_678 . . . ?
C78 N15 C63 O25 -179.3(14) 5_678 . . . ?
C78 N14 C61 O21 -173.2(12) . . . . ?
C78 N14 C61 N13 7.3(14) . . . . ?
C78 N14 C70 N22 -78.9(19) . . . 5_678 ?
C78 C77 N13 C61 -4.1(15) . . . . ?
C78 C77 N13 C60 160.0(13) . . . . ?
C88 N36 C94 N35 -167.0(11) . . . . ?
C88 N36 C94 O33 15(2) . . . . ?
C88 N36 C100 N23 -81.2(15) . . . . ?
C88 N36 C100 C99 165.2(11) . . . . ?
C88 N30 C87 N29 163.9(10) . . . . ?
C88 N30 C87 O30 -10.4(17) . . . . ?
C88 N30 C102 N37 83.5(13) . . . . ?
C88 N30 C102 C101 -165.2(10) . . . . ?
C55 N8 C56 N9 121.2(13) . . . . ?
C55 N8 C72 N21 -122.5(16) . . . . ?
C55 N8 C72 C71 -10.6(15) . . . . ?
C55 N7 C62 N15 -113.3(14) . . . . ?
C55 N7 C71 N22 109.4(15) . . . . ?
C55 N7 C71 C72 -4.4(14) . . . . ?
C62 N15 C63 N16 168.2(13) . . . . ?
C62 N15 C63 O25 -17(2) . . . . ?
C62 N7 C55 O18 5(2) . . . . ?
C62 N7 C55 N8 -174.3(12) . . . . ?
C62 N7 C71 N22 -78.4(17) . . . . ?
C62 N7 C71 C72 167.8(12) . . . . ?
C54 C50 C47 C46 131.0(14) . . . . ?
C54 C50 C47 C48 -47.6(19) . . . . ?
C54 C50 C51 C52 1.7(19) . . . . ?
C73 N20 C67 N19 6.5(16) . . . . ?
C73 N20 C67 O23 -175.4(13) . . . . ?
C73 N20 C68 N21 -77(2) . . . . ?
C73 C74 N10 C57 -4.8(14) . . . . ?
C73 C74 N10 C58 -165.3(12) . . . . ?
C63 N15 C62 N7 117.6(15) . . . . ?
C77 N16 C63 N15 -11.5(16) 5_678 . . . ?
C77 N16 C63 O25 174.1(15) 5_678 . . . ?
C71 N22 C69 N21 -3.0(15) . . . . ?
C71 N22 C69 O22 -179.3(13) . . . . ?
C71 N7 C55 O18 177.5(11) . . . . ?
C71 N7 C55 N8 -2.0(15) . . . . ?
C71 N7 C62 N15 75.3(18) . . . . ?
C69 N21 C72 N8 102.3(17) . . . . ?
C69 N21 C72 C71 -10.4(15) . . . . ?
C69 N21 C68 N20 -101.7(18) . . . . ?
C69 N22 C71 N7 -115.8(14) . . . . ?
C69 N22 C71 C72 -3.4(14) . . . . ?
C39 C38 C43 C42 -2(2) . . . . ?
C67 N20 C73 C74 -1.8(14) . . . . ?
C67 N20 C73 N9 -115.6(14) . . . . ?
C67 N20 C68 N21 117.0(16) . . . . ?
C67 N19 C74 C73 7.2(14) . . . . ?
C67 N19 C74 N10 117.6(14) . . . . ?
C67 N19 C66 N18 -110.5(16) . . . . ?
C64 N16 C63 N15 -161.9(13) 5_678 . . . ?
C64 N16 C63 O25 24(2) 5_678 . . . ?
C64 N17 C65 O24 19(2) . . . . ?
C64 N17 C65 N18 -164.1(14) . . . . ?
C64 N17 C76 N12 -86.4(18) . . . . ?
C64 N17 C76 C75 160.3(14) . . . . ?
C18 C14 C15 C16 -1.4(19) . . . . ?
C15 C14 C18 C17 1(2) . . . . ?
C40 C41 C44 N5 -71.8(17) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C59 N11 162.3(14) . . . . ?
C60 N12 C76 N17 85.1(17) . . . . ?
C60 N12 C76 C75 -162.1(13) . . . . ?
C17 N2 C16 C15 3(3) . . . . ?
C74 N19 C67 N20 -8.8(16) . . . . ?
C74 N19 C67 O23 173.1(12) . . . . ?
C74 N19 C66 N18 83.0(19) . . . . ?
C74 C73 N9 C57 2.9(15) . . . . ?
C74 C73 N9 C56 161.7(13) . . . . ?
C72 N21 C69 N22 8.6(16) . . . . ?
C72 N21 C69 O22 -174.9(13) . . . . ?
C72 N21 C68 N20 85.5(19) . . . . ?
C72 N8 C56 N9 -79.4(16) . . . . ?
C72 N8 C55 O18 -171.4(12) . . . . ?
C72 N8 C55 N7 8.1(15) . . . . ?
C70 N22 C71 N7 87.1(16) 5_678 . . . ?
C70 N22 C71 C72 -160.5(13) 5_678 . . . ?
C70 N22 C69 N21 154.9(13) 5_678 . . . ?
C70 N22 C69 O22 -21(2) 5_678 . . . ?
C70 N14 C61 O21 -17(2) . . . . ?
C70 N14 C61 N13 163.7(13) . . . . ?
C70 N14 C78 N15 83.1(17) . . . 5_678 ?
C70 N14 C78 C77 -164.1(14) . . . . ?
C76 N12 C59 O20 -175.0(12) . . . . ?
C76 N12 C59 N11 3.5(16) . . . . ?
C76 N12 C60 N13 -81.5(19) . . . . ?
C76 N17 C65 O24 174.7(14) . . . . ?
C76 N17 C65 N18 -7.9(17) . . . . ?
C76 N17 C64 N16 79.7(19) . . . 5_678 ?
C76 C75 N18 C65 -5.2(15) . . . . ?
C76 C75 N18 C66 -164.6(13) . . . . ?
C76 C75 N11 C59 2.2(15) . . . . ?
C76 C75 N11 C58 176.5(12) . . . . ?
C16 N2 C17 C18 -3(3) . . . . ?
C66 N19 C67 N20 -176.8(13) . . . . ?
C66 N19 C67 O23 5(2) . . . . ?
C66 N19 C74 C73 175.3(12) . . . . ?
C66 N19 C74 N10 -74.3(17) . . . . ?
C68 N20 C73 C74 -168.8(14) . . . . ?
C68 N20 C73 N9 77.5(18) . . . . ?
C68 N20 C67 N19 174.0(14) . . . . ?
C68 N20 C67 O23 -8(2) . . . . ?
C68 N21 C69 N22 -165.0(12) . . . . ?
C68 N21 C69 O22 11(2) . . . . ?
C68 N21 C72 N8 -84.1(18) . . . . ?
C68 N21 C72 C71 163.2(12) . . . . ?
N18 C75 C76 N12 -120.0(12) . . . . ?
N18 C75 C76 N17 0.5(14) . . . . ?
N18 C75 N11 C59 113.8(15) . . . . ?
N18 C75 N11 C58 -71.9(18) . . . . ?
N11 C75 C76 N12 -0.1(14) . . . . ?
N11 C75 C76 N17 120.3(12) . . . . ?
N11 C75 N18 C65 -115.7(15) . . . . ?
N11 C75 N18 C66 85.0(18) . . . . ?
N11 C58 N10 C57 110.0(15) . . . . ?
N11 C58 N10 C74 -91.2(16) . . . . ?
N10 C57 N9 C56 -164.8(12) . . . . ?
N10 C57 N9 C73 -6.1(15) . . . . ?
N10 C58 N11 C59 -108.0(16) . . . . ?
N10 C58 N11 C75 78.4(17) . . . . ?
N9 C57 N10 C74 6.8(15) . . . . ?
N9 C57 N10 C58 168.0(12) . . . . ?
N9 C73 C74 N19 119.2(11) . . . . ?
N9 C73 C74 N10 1.1(13) . . . . ?
C5 C4 C3 C2 0.7(19) . . . . ?
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 -0.714 0.250 994.6 130.6 ?
2 0.000 -0.873 0.750 994.6 131.0 ?
3 0.187 0.335 0.185 51.0 22.0 ?
4 0.187 0.665 0.685 51.0 25.4 ?
5 0.181 0.133 0.911 7.2 0.0 ?
6 0.181 0.867 0.411 7.2 0.0 ?
7 0.500 0.575 0.750 994.6 131.0 ?
8 0.500 -0.161 0.250 994.6 130.6 ?
9 0.313 0.165 0.815 51.0 24.0 ?
10 0.313 0.835 0.315 51.0 20.6 ?
11 0.319 0.367 0.089 7.2 0.2 ?
12 0.319 0.633 0.589 7.2 0.2 ?
13 0.687 0.165 0.685 51.0 25.4 ?
14 0.687 0.835 0.185 51.0 22.0 ?
15 0.681 0.367 0.411 7.2 0.0 ?
16 0.681 0.633 0.911 7.2 0.0 ?
17 0.813 0.335 0.315 51.0 20.6 ?
18 0.813 0.665 0.815 51.0 24.0 ?
19 0.819 0.133 0.589 7.2 0.2 ?
20 0.819 0.867 0.089 7.2 0.2 ?
