#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569129.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_1569129
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.174(2)
_cell_length_b                   17.1013(7)
_cell_length_c                   36.5414(18)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.776
_cell_volume                     25191.1(19)
_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      170.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            156008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.518
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0678 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         3.136
_refine_diff_density_min         -7.901
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         29020
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²+444.4807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23486
_reflns_number_total             29020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_170K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        25191(2)
_cod_database_code               1569129
_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(N7) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Riding coordinates:
 O16(H16A,H16B)
3.b Rotating group:
 O17(H17A,H17B)
3.c Ternary CH refined with riding coordinates:
 C81(H81), C86(H86), C80(H80), C87(H87), C98(H98), C99(H99), C92(H92),
 C93(H93), C57(H57), C62(H62), C63(H63), C74(H74), C75(H75), C56(H56), C69(H69),
  C68(H68)
3.d Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C8(H8A,H8B), C90(H90A,H90B), C89(H89A,H89B),
  C95(H95A,H95B), C83(H83A,H83B), C84(H84A,H84B), C44(H44A,H44B), C26(H26A,
 H26B), C96(H96A,H96B), C71(H71A,H71B), C59(H59A,H59B), C77(H77A,H77B),
 C60(H60A,H60B), C66(H66A,H66B), C78(H78A,H78B), C65(H65A,H65B), C72(H72A,H72B)
3.e Aromatic/amide H refined with riding coordinates:
 C28(H28), C25(H25), C3(H3), C7(H7), C53(H53), C52(H52), C54(H54), C39(H39),
 C22(H22), C6(H6), C4(H4), C21(H21), C27(H27), C13(H13), C51(H51), C31(H31),
 C43(H43), C42(H42), C33(H33), C40(H40), C35(H35), C48(H48), C49(H49), C18(H18),
  C12(H12), C10(H10), C36(H36), C15(H15), C9(H9), C34(H34), C45(H45), C17(H17),
 C16(H16), C46(H46), C30(H30), C24(H24)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.67023(2) 1.35632(2) 0.66104(2) 0.02551(5) Uani 1 1 d . . . . .
U2 U 0.65775(2) 1.56301(2) 0.71270(2) 0.02922(5) Uani 1 1 d . . . . .
U3 U 0.59225(2) 1.41436(2) 0.64410(2) 0.06310(11) Uani 1 1 d . . . . .
O23 O 0.46194(13) 0.8419(5) 0.5987(2) 0.087(2) Uani 1 1 d . . . . .
O14 O 0.68824(9) 1.6813(2) 0.76207(14) 0.0300(8) Uani 1 1 d . . . . .
O13 O 0.70753(9) 1.5595(2) 0.71984(14) 0.0325(9) Uani 1 1 d . . . . .
O10 O 0.65924(9) 1.2398(2) 0.61764(13) 0.0313(8) Uani 1 1 d . . . . .
O2 O 0.66690(10) 1.4102(2) 0.61678(15) 0.0405(10) Uani 1 1 d . . . . .
O1 O 0.67609(10) 1.3000(2) 0.70617(14) 0.0345(9) Uani 1 1 d . . . . .
O12 O 0.71778(9) 1.4334(2) 0.71902(13) 0.0319(9) Uani 1 1 d . . . . .
O8 O 0.61343(9) 1.3295(2) 0.61914(16) 0.0424(11) Uani 1 1 d . . . . .
O15 O 0.64134(10) 1.6500(2) 0.75050(16) 0.0402(10) Uani 1 1 d . . . . .
O3 O 0.67760(12) 1.5074(2) 0.76323(16) 0.0425(10) Uani 1 1 d . . . . .
O7 O 0.64462(9) 1.4531(2) 0.67223(16) 0.0433(11) Uani 1 1 d . . . . .
O16 O 0.72259(10) 1.2996(3) 0.68216(14) 0.0421(11) Uani 1 1 d . . . . .
H16A H 0.718872 1.272242 0.659428 0.063 Uiso 1 1 d R U . . .
H16B H 0.735782 1.336872 0.685768 0.063 Uiso 1 1 d R U . . .
O11 O 0.61372(11) 1.2715(3) 0.54940(16) 0.0490(12) Uani 1 1 d . . . . .
O32 O 0.63705(12) 0.7986(3) 0.31653(17) 0.0456(11) Uani 1 1 d . . . . .
O30 O 0.77439(10) 1.0497(2) 0.43661(14) 0.0377(9) Uani 1 1 d . . . . .
O28 O 0.73334(11) 0.5255(2) 0.38071(15) 0.0409(10) Uani 1 1 d . . . . .
O4 O 0.63997(11) 1.6252(3) 0.66409(16) 0.0493(12) Uani 1 1 d . . . . .
O27 O 0.80223(10) 0.6572(2) 0.39516(15) 0.0380(10) Uani 1 1 d . . . . .
O29 O 0.70084(11) 0.4332(3) 0.44294(16) 0.0454(11) Uani 1 1 d . . . . .
N24 N 0.79441(12) 0.7868(3) 0.37293(17) 0.0319(10) Uani 1 1 d . . . . .
N28 N 0.70867(12) 0.6250(3) 0.32744(16) 0.0311(10) Uani 1 1 d . . . . .
O26 O 0.86662(12) 0.7702(3) 0.49652(16) 0.0459(11) Uani 1 1 d . . . . .
N30 N 0.67034(12) 0.7332(3) 0.30253(17) 0.0315(10) Uani 1 1 d . . . . .
O31 O 0.71009(11) 0.9353(2) 0.34222(15) 0.0387(10) Uani 1 1 d . . . . .
N23 N 0.75140(11) 0.7060(3) 0.33619(17) 0.0320(10) Uani 1 1 d . . . . .
N35 N 0.80047(12) 0.9715(3) 0.41518(16) 0.0318(10) Uani 1 1 d . . . . .
O33 O 0.60770(13) 0.7120(3) 0.38371(18) 0.0503(12) Uani 1 1 d . . . . .
N37 N 0.83799(12) 0.8609(3) 0.43822(17) 0.0344(11) Uani 1 1 d . . . . .
N29 N 0.63831(13) 0.6639(3) 0.31291(19) 0.0388(12) Uani 1 1 d . . . . .
O5 O 0.60709(12) 1.3544(3) 0.6934(2) 0.0683(18) Uani 1 1 d . . . . .
O9 O 0.60474(12) 1.5269(3) 0.6872(2) 0.080(2) Uani 1 1 d . . . . .
N25 N 0.71420(12) 0.8167(3) 0.31571(17) 0.0307(10) Uani 1 1 d . . . . .
N2 N 0.7731(2) 0.7919(4) 0.4473(3) 0.0641(19) Uani 1 1 d . . . . .
N3 N 0.88698(10) 1.5821(3) 0.86191(16) 0.0318(11) Uani 1 1 d . . . . .
N6 N 0.72451(13) 1.7627(3) 1.11513(18) 0.0420(12) Uani 1 1 d . . . . .
N11 N 0.54688(15) 1.0641(5) 0.6975(2) 0.072(2) Uani 1 1 d . . . . .
N34 N 0.62081(12) 0.6085(3) 0.35612(17) 0.0345(11) Uani 1 1 d . . . . .
N13 N 0.48991(16) 1.0273(7) 0.6651(2) 0.085(3) Uani 1 1 d . . . . .
N26 N 0.75711(12) 0.8986(3) 0.34894(17) 0.0329(10) Uani 1 1 d . . . . .
N14 N 0.47218(15) 1.1448(5) 0.6371(3) 0.084(3) Uani 1 1 d . . . . .
N31 N 0.65526(12) 0.4767(3) 0.43778(16) 0.0315(10) Uani 1 1 d . . . . .
N12 N 0.52855(15) 1.1816(5) 0.6657(3) 0.080(3) Uani 1 1 d . . . . .
N36 N 0.82977(12) 1.0151(3) 0.48589(16) 0.0339(10) Uani 1 1 d . . . . .
N9 N 0.45384(15) 1.2416(5) 0.5793(3) 0.089(3) Uani 1 1 d . . . . .
N7 N 0.50987(15) 1.2839(4) 0.6102(3) 0.076(2) Uani 1 1 d . U . . .
O18 O 0.54920(11) 1.3114(3) 0.5983(2) 0.076(2) Uani 1 1 d . . . . .
N1 N 0.66205(12) 0.9089(3) 0.49539(17) 0.0324(10) Uani 1 1 d . . . . .
N8 N 0.49429(15) 1.3448(4) 0.5463(4) 0.095(4) Uani 1 1 d . . . . .
N10 N 0.44241(14) 1.2748(4) 0.5122(3) 0.085(3) Uani 1 1 d . . . . .
O20 O 0.60786(11) 0.9327(3) 0.69756(18) 0.0566(13) Uani 1 1 d . . . . .
C37 C 0.66580(13) 1.6959(3) 0.76746(19) 0.0289(11) Uani 1 1 d . . . . .
N38 N 0.86634(12) 0.9021(3) 0.51012(17) 0.0366(11) Uani 1 1 d . . . . .
O19 O 0.57855(12) 1.1384(4) 0.6834(2) 0.0692(18) Uani 1 1 d . . . . .
N27 N 0.67766(13) 0.5562(3) 0.34116(17) 0.0343(11) Uani 1 1 d . . . . .
N5 N 0.68247(16) 1.9366(3) 0.9130(2) 0.0415(13) Uani 1 1 d . . . . .
C1 C 0.63669(13) 1.2258(3) 0.5756(2) 0.0333(12) Uani 1 1 d . . . . .
O24 O 0.43456(12) 1.0440(4) 0.60457(17) 0.0657(17) Uani 1 1 d . . . . .
O25 O 0.42039(12) 1.1611(3) 0.5173(2) 0.075(2) Uani 1 1 d . . . . .
N32 N 0.65685(12) 0.4954(3) 0.37915(17) 0.0364(11) Uani 1 1 d . . . . .
C81 C 0.76815(14) 0.8344(3) 0.33549(19) 0.0320(12) Uani 1 1 d . . . . .
H81 H 0.773937 0.852092 0.314935 0.038 Uiso 1 1 calc R U . . .
O21 O 0.60753(11) 0.8151(3) 0.6106(3) 0.085(2) Uani 1 1 d . . . . .
O17 O 0.54318(14) 1.4439(4) 0.6434(3) 0.113(3) Uani 1 1 d . . . . .
H17A H 0.547507 1.471945 0.672600 0.169 Uiso 1 1 d R U . . .
H17B H 0.526327 1.486067 0.619450 0.169 Uiso 1 1 d R U . . .
O6 O 0.57342(12) 1.4722(3) 0.5928(2) 0.090(2) Uani 1 1 d . . . . .
N33 N 0.61747(13) 0.5869(3) 0.41333(18) 0.0376(12) Uani 1 1 d . . . . .
C19 C 0.72729(13) 1.5026(3) 0.72861(16) 0.0266(11) Uani 1 1 d . . . . .
C97 C 0.79880(14) 1.0153(3) 0.4448(2) 0.0320(12) Uani 1 1 d . . . . .
C86 C 0.65369(15) 0.6046(3) 0.3024(2) 0.0325(12) Uani 1 1 d . . . . .
H86 H 0.636845 0.572556 0.275275 0.039 Uiso 1 1 calc R U . . .
N21 N 0.51701(15) 0.6584(4) 0.5270(3) 0.094(3) Uani 1 1 d . . . . .
N19 N 0.57088(15) 0.7180(4) 0.5628(3) 0.082(3) Uani 1 1 d . . . . .
N20 N 0.57633(15) 0.7447(4) 0.6264(4) 0.092(3) Uani 1 1 d . . . . .
C20 C 0.76281(12) 1.5224(3) 0.75321(17) 0.0240(10) Uani 1 1 d . . . . .
C28 C 0.91579(14) 1.5015(3) 0.92694(19) 0.0335(12) Uani 1 1 d . . . . .
H28 H 0.918801 1.451594 0.940321 0.040 Uiso 1 1 calc R U . . .
C80 C 0.73772(13) 0.7784(3) 0.3106(2) 0.0297(11) Uani 1 1 d . . . . .
H80 H 0.728397 0.771271 0.277823 0.036 Uiso 1 1 calc R U . . .
C101 C 0.77447(15) 0.9718(3) 0.3667(2) 0.0346(13) Uani 1 1 d . . . . .
H10A H 0.758251 1.013086 0.359745 0.041 Uiso 1 1 calc R U . . .
H10B H 0.784302 0.985447 0.350728 0.041 Uiso 1 1 calc R U . . .
C87 C 0.67527(13) 0.6536(3) 0.29373(19) 0.0292(11) Uani 1 1 d . . . . .
H87 H 0.668326 0.647036 0.261963 0.035 Uiso 1 1 calc R U . . .
C25 C 0.77566(12) 1.5919(3) 0.77796(18) 0.0263(11) Uani 1 1 d . . . . .
H25 H 0.762059 1.625110 0.781280 0.032 Uiso 1 1 calc R U . . .
C38 C 0.66769(13) 1.7663(3) 0.79267(18) 0.0293(11) Uani 1 1 d . . . . .
C3 C 0.61373(14) 1.1262(4) 0.5128(2) 0.0351(13) Uani 1 1 d . . . . .
H3 H 0.596089 1.161324 0.493182 0.042 Uiso 1 1 calc R U . . .
C23 C 0.82824(12) 1.5642(3) 0.79244(19) 0.0316(12) Uani 1 1 d . . . . .
C7 C 0.66331(14) 1.0951(3) 0.58684(19) 0.0324(12) Uani 1 1 d . . . . .
H7 H 0.679973 1.109057 0.617638 0.039 Uiso 1 1 calc R U . . .
C53 C 0.70009(16) 1.7355(4) 1.0741(2) 0.0396(14) Uani 1 1 d . . . . .
H53 H 0.688411 1.690481 1.072671 0.048 Uiso 1 1 calc R U . . .
C52 C 0.74094(16) 1.8254(4) 1.1162(2) 0.0444(15) Uani 1 1 d . . . . .
H52 H 0.758146 1.846346 1.145078 0.053 Uiso 1 1 calc R U . . .
C88 C 0.64750(15) 0.7381(4) 0.3111(2) 0.0360(13) Uani 1 1 d . . . . .
C54 C 0.69070(16) 1.7687(4) 1.0337(2) 0.0389(14) Uani 1 1 d . . . . .
H54 H 0.672591 1.747995 1.005344 0.047 Uiso 1 1 calc R U . . .
C102 C 0.82875(14) 0.8099(4) 0.4010(2) 0.0356(13) Uani 1 1 d . . . . .
H10C H 0.833692 0.836549 0.381622 0.043 Uiso 1 1 calc R U . . .
H10D H 0.842672 0.762268 0.413557 0.043 Uiso 1 1 calc R U . . .
C39 C 0.69514(15) 1.8152(3) 0.8144(2) 0.0345(13) Uani 1 1 d . . . . .
H39 H 0.712949 1.804454 0.812702 0.041 Uiso 1 1 calc R U . . .
C91 C 0.67379(14) 0.4657(3) 0.4222(2) 0.0320(12) Uani 1 1 d . . . . .
C22 C 0.81559(13) 1.4955(3) 0.7679(2) 0.0334(12) Uani 1 1 d . . . . .
H22 H 0.829185 1.463004 0.764177 0.040 Uiso 1 1 calc R U . . .
C6 C 0.66383(14) 1.0217(3) 0.5708(2) 0.0338(12) Uani 1 1 d . . . . .
H6 H 0.680751 0.985497 0.590945 0.041 Uiso 1 1 calc R U . . .
C32 C 0.96508(13) 1.5510(4) 1.0020(2) 0.0343(13) Uani 1 1 d . . . . .
C4 C 0.61481(13) 1.0540(3) 0.49668(19) 0.0327(12) Uani 1 1 d . . . . .
H4 H 0.598343 1.040595 0.465715 0.039 Uiso 1 1 calc R U . . .
C21 C 0.78275(13) 1.4738(3) 0.74840(19) 0.0298(11) Uani 1 1 d . . . . .
H21 H 0.774154 1.426132 0.731993 0.036 Uiso 1 1 calc R U . . .
C79 C 0.78439(14) 0.7118(3) 0.37086(19) 0.0310(12) Uani 1 1 d . . . . .
C29 C 0.93610(13) 1.5634(3) 0.9540(2) 0.0338(13) Uani 1 1 d . . . . .
C82 C 0.72570(15) 0.8881(3) 0.3368(2) 0.0314(12) Uani 1 1 d . . . . .
C41 C 0.67009(18) 1.8970(3) 0.8396(2) 0.0393(14) Uani 1 1 d . . . . .
C27 C 0.89160(14) 1.5115(4) 0.8814(2) 0.0374(14) Uani 1 1 d . . . . .
H27 H 0.877977 1.468593 0.863397 0.045 Uiso 1 1 calc R U . . .
C85 C 0.70919(15) 0.5644(3) 0.3525(2) 0.0328(12) Uani 1 1 d . . . . .
C13 C 0.69459(14) 0.9214(3) 0.5255(2) 0.0337(12) Uani 1 1 d . . . . .
H13 H 0.702999 0.942375 0.554603 0.040 Uiso 1 1 calc R U . . .
C8 C 0.63915(15) 0.9196(4) 0.5085(2) 0.0353(13) Uani 1 1 d . . . . .
H8A H 0.645080 0.881267 0.532590 0.042 Uiso 1 1 calc R U . . .
H8B H 0.616208 0.908084 0.481767 0.042 Uiso 1 1 calc R U . . .
C98 C 0.83341(14) 0.9446(3) 0.4333(2) 0.0327(12) Uani 1 1 d . . . . .
H98 H 0.841591 0.967420 0.416417 0.039 Uiso 1 1 calc R U . . .
C90 C 0.61080(15) 0.6460(4) 0.3142(2) 0.0400(14) Uani 1 1 d . . . . .
H90A H 0.595182 0.611248 0.288275 0.048 Uiso 1 1 calc R U . . .
H90B H 0.598883 0.695012 0.310335 0.048 Uiso 1 1 calc R U . . .
C51 C 0.73431(16) 1.8610(4) 1.0779(2) 0.0455(16) Uani 1 1 d . . . . .
H51 H 0.747255 1.904135 1.080471 0.055 Uiso 1 1 calc R U . . .
C94 C 0.61470(14) 0.6437(4) 0.3843(2) 0.0372(13) Uani 1 1 d . . . . .
C89 C 0.66767(16) 0.4841(3) 0.3506(2) 0.0375(13) Uani 1 1 d . . . . .
H89A H 0.686572 0.447139 0.365785 0.045 Uiso 1 1 calc R U . . .
H89B H 0.649374 0.460242 0.321417 0.045 Uiso 1 1 calc R U . . .
C95 C 0.83828(16) 1.0650(3) 0.5235(2) 0.0374(13) Uani 1 1 d . . . . .
H95A H 0.858188 1.095962 0.533312 0.045 Uiso 1 1 calc R U . . .
H95B H 0.819842 1.102176 0.512693 0.045 Uiso 1 1 calc R U . . .
C11 C 0.70467(15) 0.8721(3) 0.4730(2) 0.0342(12) Uani 1 1 d . . . . .
C99 C 0.85424(14) 0.9740(4) 0.4840(2) 0.0347(13) Uani 1 1 d . . . . .
H99 H 0.872815 1.009101 0.491459 0.042 Uiso 1 1 calc R U . . .
C83 C 0.73406(14) 0.6317(3) 0.3202(2) 0.0329(12) Uani 1 1 d . . . . .
H83A H 0.723670 0.626073 0.287344 0.039 Uiso 1 1 calc R U . . .
H83B H 0.750255 0.588640 0.336496 0.039 Uiso 1 1 calc R U . . .
C31 C 0.90534(14) 1.6442(3) 0.8877(2) 0.0365(13) Uani 1 1 d . . . . .
H31 H 0.901119 1.694334 0.874038 0.044 Uiso 1 1 calc R U . . .
C5 C 0.63998(13) 1.0006(3) 0.5256(2) 0.0310(12) Uani 1 1 d . . . . .
C50 C 0.70822(15) 1.8328(4) 1.0352(2) 0.0360(13) Uani 1 1 d . . . . .
C14 C 0.72778(17) 0.8468(4) 0.4628(2) 0.0389(14) Uani 1 1 d . . . . .
C84 C 0.67899(14) 0.7993(3) 0.2869(2) 0.0316(12) Uani 1 1 d . . . . .
H84A H 0.666726 0.845892 0.285616 0.038 Uiso 1 1 calc R U . . .
H84B H 0.671822 0.788691 0.255622 0.038 Uiso 1 1 calc R U . . .
C100 C 0.85753(14) 0.8366(4) 0.4827(2) 0.0356(13) Uani 1 1 d . . . . .
C47 C 0.69931(15) 1.8708(4) 0.9931(2) 0.0358(13) Uani 1 1 d . . . . .
C43 C 0.64124(15) 1.7841(4) 0.7943(2) 0.0447(16) Uani 1 1 d . . . . .
H43 H 0.622343 1.750947 0.779534 0.054 Uiso 1 1 calc R U . . .
C42 C 0.64244(18) 1.8497(4) 0.8172(2) 0.0482(17) Uani 1 1 d . . . . .
H42 H 0.624135 1.862225 0.817506 0.058 Uiso 1 1 calc R U . . .
C33 C 0.96617(15) 1.4894(4) 1.0271(2) 0.0430(15) Uani 1 1 d . . . . .
H33 H 0.947675 1.455443 1.014656 0.052 Uiso 1 1 calc R U . . .
C40 C 0.69671(18) 1.8796(4) 0.8385(2) 0.0416(15) Uani 1 1 d . . . . .
H40 H 0.715900 1.911789 0.854301 0.050 Uiso 1 1 calc R U . . .
C35 C 1.01994(16) 1.5827(5) 1.0670(2) 0.0517(18) Uani 1 1 d . . . . .
H35 H 1.038590 1.616488 1.080613 0.062 Uiso 1 1 calc R U . . .
C48 C 0.66637(16) 1.8821(4) 0.9567(2) 0.0395(14) Uani 1 1 d . . . . .
H48 H 0.649211 1.866932 0.959007 0.047 Uiso 1 1 calc R U . . .
C44 C 0.6728(2) 1.9662(4) 0.8677(3) 0.0511(19) Uani 1 1 d . . . . .
H44A H 0.689721 2.003391 0.872502 0.061 Uiso 1 1 calc R U . . .
H44B H 0.651261 1.993859 0.851537 0.061 Uiso 1 1 calc R U . . .
C49 C 0.65858(18) 1.9156(4) 0.9168(2) 0.0451(16) Uani 1 1 d . . . . .
H49 H 0.635994 1.923790 0.891970 0.054 Uiso 1 1 calc R U . . .
C18 C 0.75968(19) 0.8768(4) 0.4865(3) 0.0508(18) Uani 1 1 d . . . . .
H18 H 0.766893 0.916998 0.508462 0.061 Uiso 1 1 calc R U . . .
C12 C 0.71614(14) 0.9041(4) 0.5150(2) 0.0343(12) Uani 1 1 d . . . . .
H12 H 0.739163 0.914267 0.536670 0.041 Uiso 1 1 calc R U . . .
C92 C 0.62292(14) 0.5100(3) 0.40275(19) 0.0322(12) Uani 1 1 d . . . . .
H92 H 0.604519 0.473378 0.394260 0.039 Uiso 1 1 calc R U . . .
C26 C 0.86314(13) 1.5896(4) 0.8114(2) 0.0365(14) Uani 1 1 d . . . . .
H26A H 0.871201 1.557694 0.797252 0.044 Uiso 1 1 calc R U . . .
H26B H 0.862613 1.644863 0.802898 0.044 Uiso 1 1 calc R U . . .
C10 C 0.67061(18) 0.8626(5) 0.4420(2) 0.0541(19) Uani 1 1 d . . . . .
H10 H 0.661475 0.843481 0.412290 0.065 Uiso 1 1 calc R U . . .
C36 C 0.99283(15) 1.5993(4) 1.0233(2) 0.0441(15) Uani 1 1 d . . . . .
H36 H 0.993068 1.643499 1.007689 0.053 Uiso 1 1 calc R U . . .
C96 C 0.60699(16) 0.6008(4) 0.4419(2) 0.0443(16) Uani 1 1 d . . . . .
H96A H 0.596310 0.652862 0.434509 0.053 Uiso 1 1 calc R U . . .
H96B H 0.590138 0.561239 0.434869 0.053 Uiso 1 1 calc R U . . .
C93 C 0.62455(14) 0.5243(3) 0.3625(2) 0.0332(12) Uani 1 1 d . . . . .
H93 H 0.606545 0.495687 0.334542 0.040 Uiso 1 1 calc R U . . .
O22 O 0.46777(13) 0.6921(4) 0.5150(3) 0.106(3) Uani 1 1 d . . . . .
C15 C 0.7190(2) 0.7905(4) 0.4301(2) 0.0476(16) Uani 1 1 d . . . . .
H15 H 0.697214 0.769394 0.412041 0.057 Uiso 1 1 calc R U . . .
C2 C 0.63831(13) 1.1477(3) 0.55764(18) 0.0288(11) Uani 1 1 d . . . . .
C9 C 0.65000(17) 0.8806(5) 0.4538(2) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.626772 0.872963 0.432238 0.067 Uiso 1 1 calc R U . . .
C34 C 0.99488(18) 1.4777(5) 1.0712(2) 0.0537(19) Uani 1 1 d . . . . .
H34 H 0.995242 1.434705 1.088002 0.064 Uiso 1 1 calc R U . . .
C55 C 0.52017(17) 1.3132(5) 0.5862(4) 0.079(3) Uani 1 1 d . . . . .
C73 C 0.58700(17) 0.7642(5) 0.6009(4) 0.085(4) Uani 1 1 d . . . . .
C45 C 0.71467(19) 1.9269(4) 0.9479(3) 0.0496(18) Uani 1 1 d . . . . .
H45 H 0.731329 1.942214 0.944582 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7809(2) 0.8465(5) 0.4773(3) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.802798 0.867184 0.494018 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7425(2) 0.7654(5) 0.4241(3) 0.058(2) Uani 1 1 d . . . . .
H16 H 0.736000 0.726510 0.401638 0.070 Uiso 1 1 calc R U . . .
C67 C 0.58448(17) 0.9008(6) 0.6940(3) 0.064(2) Uani 1 1 d . . . . .
C57 C 0.46358(18) 1.3369(5) 0.5422(4) 0.084(3) Uani 1 1 d . U . . .
H57 H 0.451399 1.387708 0.534063 0.101 Uiso 1 1 calc R U . . .
C46 C 0.72364(18) 1.8951(4) 0.9881(2) 0.0494(17) Uani 1 1 d . . . . .
H46 H 0.746447 1.889515 1.012744 0.059 Uiso 1 1 calc R U . . .
C58 C 0.43700(17) 1.2193(5) 0.5341(4) 0.076(3) Uani 1 1 d . . . . .
C61 C 0.55405(18) 1.1287(6) 0.6825(3) 0.070(3) Uani 1 1 d . . . . .
C71 C 0.59268(19) 0.7710(6) 0.6738(4) 0.102(5) Uani 1 1 d . . . . .
H71A H 0.597046 0.724833 0.693056 0.123 Uiso 1 1 calc R U . . .
H71B H 0.614339 0.794719 0.685276 0.123 Uiso 1 1 calc R U . . .
C64 C 0.46270(18) 1.0698(6) 0.6321(2) 0.065(3) Uani 1 1 d . . . . .
C62 C 0.51774(19) 1.0783(9) 0.6960(3) 0.101(5) Uani 1 1 d . . . . .
H62 H 0.523499 1.075654 0.727266 0.122 Uiso 1 1 calc R U . . .
C76 C 0.4982(2) 0.6860(6) 0.5393(5) 0.100(4) Uani 1 1 d . . . . .
C63 C 0.5057(2) 1.1580(8) 0.6763(4) 0.101(5) Uani 1 1 d . . . . .
H63 H 0.506692 1.194508 0.698466 0.122 Uiso 1 1 calc R U . . .
C74 C 0.5517(2) 0.6565(5) 0.5635(5) 0.102(5) Uani 1 1 d . . . . .
H74 H 0.561711 0.603658 0.567702 0.122 Uiso 1 1 calc R U . . .
C75 C 0.5524(2) 0.6814(5) 0.6044(5) 0.115(6) Uani 1 1 d . . . . .
H75 H 0.559010 0.636746 0.625919 0.137 Uiso 1 1 calc R U . . .
C59 C 0.53273(19) 1.2607(7) 0.6580(4) 0.104(5) Uani 1 1 d . . . . .
H59A H 0.555794 1.268182 0.668263 0.125 Uiso 1 1 calc R U . . .
H59B H 0.529282 1.295238 0.676595 0.125 Uiso 1 1 calc R U . . .
C77 C 0.58270(18) 0.7112(5) 0.5354(4) 0.082(3) Uani 1 1 d . U . . .
H77A H 0.601005 0.748989 0.546698 0.099 Uiso 1 1 calc R U . . .
H77B H 0.591821 0.658045 0.539262 0.099 Uiso 1 1 calc R U . . .
C60 C 0.44880(19) 1.2053(7) 0.6100(4) 0.103(5) Uani 1 1 d . . . . .
H60A H 0.450230 1.245704 0.630533 0.124 Uiso 1 1 calc R U . . .
H60B H 0.426158 1.182896 0.592275 0.124 Uiso 1 1 calc R U . . .
C66 C 0.4881(2) 0.9471(9) 0.6738(3) 0.101(5) Uani 1 1 d . . . . .
H66A H 0.464581 0.930479 0.654340 0.121 Uiso 1 1 calc R U . . .
H66B H 0.496495 0.941188 0.705938 0.121 Uiso 1 1 calc R U . . .
C70 C 0.4917(2) 0.8435(7) 0.6304(4) 0.083(3) Uani 1 1 d . . . . .
C78 C 0.5031(2) 0.6156(5) 0.4855(4) 0.089(3) Uani 1 1 d . U . . .
H78A H 0.514569 0.564573 0.492882 0.107 Uiso 1 1 calc R U . . .
H78B H 0.479418 0.605130 0.471253 0.107 Uiso 1 1 calc R U . . .
C65 C 0.57184(18) 1.0072(8) 0.7257(3) 0.091(4) Uani 1 1 d . . . . .
H65A H 0.593337 1.026323 0.733686 0.109 Uiso 1 1 calc R U . . .
H65B H 0.574017 1.002056 0.754356 0.109 Uiso 1 1 calc R U . . .
N22 N 0.51872(17) 0.7075(5) 0.5852(4) 0.095(3) Uani 1 1 d . . . . .
N17 N 0.51512(17) 0.7928(5) 0.6365(3) 0.093(3) Uani 1 1 d . . . . .
N15 N 0.57385(15) 0.8258(5) 0.6787(3) 0.076(2) Uani 1 1 d . . . . .
N18 N 0.50689(17) 0.8963(6) 0.6652(3) 0.089(3) Uani 1 1 d . . . . .
N16 N 0.56533(15) 0.9319(6) 0.7052(2) 0.071(2) Uani 1 1 d . . . . .
C56 C 0.47512(18) 1.3076(5) 0.5891(4) 0.085(3) Uani 1 1 d . U . . .
H56 H 0.473578 1.348988 0.607149 0.101 Uiso 1 1 calc R U . . .
C69 C 0.5416(2) 0.8745(9) 0.6997(3) 0.103(5) Uani 1 1 d . . . . .
H69 H 0.545824 0.862728 0.729488 0.124 Uiso 1 1 calc R U . . .
C68 C 0.5474(2) 0.8025(8) 0.6807(4) 0.101(4) Uani 1 1 d . . . . .
H68 H 0.553426 0.755803 0.700700 0.121 Uiso 1 1 calc R U . . .
N4 N 1.02179(14) 1.5227(4) 1.0914(2) 0.0551(16) Uani 1 1 d . . . . .
C30 C 0.92952(14) 1.6358(3) 0.9326(2) 0.0372(13) Uani 1 1 d . . . . .
H30 H 0.942351 1.679954 0.950044 0.045 Uiso 1 1 calc R U . . .
C24 C 0.80829(13) 1.6121(3) 0.79764(18) 0.0286(11) Uani 1 1 d . . . . .
H24 H 0.817126 1.658952 0.814826 0.034 Uiso 1 1 calc R U . . .
C72 C 0.5062(2) 0.7194(7) 0.6125(5) 0.120(6) Uani 1 1 d . . . . .
H72A H 0.481730 0.715317 0.592046 0.144 Uiso 1 1 calc R U . . .
H72B H 0.514675 0.676474 0.635025 0.144 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 U1 U3 107.90(9) . . ?
O10 U1 O12 138.38(13) . . ?
O10 U1 O16 70.18(13) . . ?
O2 U1 U3 100.98(14) . . ?
O2 U1 O10 88.21(17) . . ?
O2 U1 O12 91.38(16) . . ?
O2 U1 O8 95.04(18) . . ?
O2 U1 O7 91.7(2) . . ?
O2 U1 O16 89.67(18) . . ?
O1 U1 U3 82.83(13) . . ?
O1 U1 O10 90.54(16) . . ?
O1 U1 O2 176.2(2) . . ?
O1 U1 O12 87.16(16) . . ?
O1 U1 O8 88.00(18) . . ?
O1 U1 O7 91.50(19) . . ?
O1 U1 O16 86.52(18) . . ?
O12 U1 U3 112.99(9) . . ?
O12 U1 O16 68.20(14) . . ?
O8 U1 U3 36.09(10) . . ?
O8 U1 O10 72.16(14) . . ?
O8 U1 O12 149.08(14) . . ?
O8 U1 O16 141.86(14) . . ?
O7 U1 U3 35.34(9) . . ?
O7 U1 O10 142.26(13) . . ?
O7 U1 O12 79.36(13) . . ?
O7 U1 O8 70.26(14) . . ?
O7 U1 O16 147.56(14) . . ?
O16 U1 U3 169.18(12) . . ?
O14 U2 U3 161.25(8) . . ?
O14 U2 C37 26.18(13) . . ?
O13 U2 U3 120.85(10) . . ?
O13 U2 O14 77.88(13) . . ?
O13 U2 O15 129.51(13) . . ?
O13 U2 C37 103.99(14) . . ?
O15 U2 U3 109.47(9) . . ?
O15 U2 O14 51.96(12) . . ?
O15 U2 C37 25.80(14) . . ?
O3 U2 U3 93.36(15) . . ?
O3 U2 O14 87.71(18) . . ?
O3 U2 O13 88.27(17) . . ?
O3 U2 O15 84.74(18) . . ?
O3 U2 O7 90.0(2) . . ?
O3 U2 O4 175.5(2) . . ?
O3 U2 O9 94.3(2) . . ?
O3 U2 C37 86.59(18) . . ?
O7 U2 U3 35.12(10) . . ?
O7 U2 O14 163.60(13) . . ?
O7 U2 O13 85.82(14) . . ?
O7 U2 O15 143.90(14) . . ?
O7 U2 O9 72.21(16) . . ?
O7 U2 C37 169.47(16) . . ?
O4 U2 U3 91.10(15) . . ?
O4 U2 O14 87.98(17) . . ?
O4 U2 O13 89.68(19) . . ?
O4 U2 O15 93.52(19) . . ?
O4 U2 O7 93.86(19) . . ?
O4 U2 O9 89.1(3) . . ?
O4 U2 C37 90.06(18) . . ?
O9 U2 U3 37.11(12) . . ?
O9 U2 O14 124.15(14) . . ?
O9 U2 O13 157.87(16) . . ?
O9 U2 O15 72.62(15) . . ?
O9 U2 C37 98.11(16) . . ?
C37 U2 U3 135.15(11) . . ?
U2 U3 U1 69.431(6) . . ?
O8 U3 U1 37.13(9) . . ?
O8 U3 U2 105.66(9) . . ?
O8 U3 O9 142.63(15) . . ?
O8 U3 O18 72.98(15) . . ?
O8 U3 O17 144.48(16) . . ?
O7 U3 U1 35.34(10) . . ?
O7 U3 U2 34.40(10) . . ?
O7 U3 O8 71.28(14) . . ?
O7 U3 O9 71.36(15) . . ?
O7 U3 O18 144.21(15) . . ?
O7 U3 O17 144.21(17) . . ?
O5 U3 U1 85.09(16) . . ?
O5 U3 U2 92.39(15) . . ?
O5 U3 O8 91.4(2) . . ?
O5 U3 O7 92.0(2) . . ?
O5 U3 O9 90.5(3) . . ?
O5 U3 O18 87.0(2) . . ?
O5 U3 O17 86.8(3) . . ?
O5 U3 O6 174.6(2) . . ?
O9 U3 U1 106.04(11) . . ?
O9 U3 U2 36.98(11) . . ?
O9 U3 O18 144.38(16) . . ?
O9 U3 O17 72.89(17) . . ?
O18 U3 U1 109.12(11) . . ?
O18 U3 U2 178.48(11) . . ?
O17 U3 U1 171.8(2) . . ?
O17 U3 U2 109.87(13) . . ?
O17 U3 O18 71.49(17) . . ?
O6 U3 U1 99.6(2) . . ?
O6 U3 U2 91.79(17) . . ?
O6 U3 O8 90.8(2) . . ?
O6 U3 O7 93.4(2) . . ?
O6 U3 O9 90.7(3) . . ?
O6 U3 O18 88.9(2) . . ?
O6 U3 O17 88.6(3) . . ?
C37 O14 U2 93.0(3) . . ?
C19 O13 U2 131.1(3) . . ?
C1 O10 U1 129.9(3) . . ?
C19 O12 U1 140.7(3) . . ?
U3 O8 U1 106.79(16) . . ?
C37 O15 U2 95.6(3) . . ?
U1 O7 U3 109.31(15) . . ?
U2 O7 U1 138.99(17) . . ?
U2 O7 U3 110.48(17) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 104.5 . . ?
C102 N24 C81 123.1(5) . . ?
C79 N24 C81 112.1(5) . . ?
C79 N24 C102 122.9(5) . . ?
C85 N28 C87 112.0(5) . . ?
C85 N28 C83 120.8(5) . . ?
C83 N28 C87 120.9(5) . . ?
C88 N30 C87 112.8(5) . . ?
C88 N30 C84 122.4(5) . . ?
C84 N30 C87 121.0(4) . . ?
C79 N23 C80 112.5(5) . . ?
C79 N23 C83 122.9(5) . . ?
C83 N23 C80 123.1(5) . . ?
C97 N35 C101 122.4(5) . . ?
C97 N35 C98 114.1(5) . . ?
C98 N35 C101 120.9(5) . . ?
C102 N37 C98 123.0(5) . . ?
C100 N37 C102 122.5(5) . . ?
C100 N37 C98 113.4(5) . . ?
C88 N29 C86 112.8(5) . . ?
C88 N29 C90 123.8(5) . . ?
C90 N29 C86 121.9(5) . . ?
U2 O9 U3 105.92(19) . . ?
C82 N25 C80 111.8(5) . . ?
C82 N25 C84 120.8(4) . . ?
C84 N25 C80 123.0(5) . . ?
C17 N2 C16 116.1(7) . . ?
C27 N3 C31 120.2(5) . . ?
C27 N3 C26 119.3(5) . . ?
C31 N3 C26 120.4(5) . . ?
C53 N6 C52 116.7(6) . . ?
C61 N11 C62 110.4(9) . . ?
C61 N11 C65 120.7(7) . . ?
C65 N11 C62 124.9(9) . . ?
C90 N34 C93 122.6(5) . . ?
C94 N34 C90 120.5(5) . . ?
C94 N34 C93 112.3(5) . . ?
C64 N13 C62 111.0(10) . . ?
C64 N13 C66 122.9(8) . . ?
C66 N13 C62 124.4(9) . . ?
C101 N26 C81 124.3(5) . . ?
C82 N26 C81 113.1(5) . . ?
C82 N26 C101 122.0(5) . . ?
C64 N14 C63 113.3(10) . . ?
C64 N14 C60 121.3(7) . . ?
C60 N14 C63 124.6(9) . . ?
C91 N31 C95 122.2(5) . 7_666 ?
C91 N31 C92 111.5(5) . . ?
C95 N31 C92 122.6(5) 7_666 . ?
C61 N12 C63 111.5(10) . . ?
C61 N12 C59 120.3(7) . . ?
C59 N12 C63 123.0(8) . . ?
C97 N36 C95 122.4(5) . . ?
C97 N36 C99 112.8(5) . . ?
C95 N36 C99 123.4(5) . . ?
C58 N9 C60 123.2(8) . . ?
C58 N9 C56 110.2(10) . . ?
C60 N9 C56 126.5(9) . . ?
C55 N7 C59 123.0(7) . . ?
C55 N7 C56 110.3(9) . . ?
C59 N7 C56 122.5(9) . . ?
C55 O18 U3 125.5(4) . . ?
C13 N1 C8 120.7(5) . . ?
C13 N1 C9 119.7(5) . . ?
C9 N1 C8 119.4(5) . . ?
C55 N8 C57 110.4(11) . . ?
C55 N8 C78 125.1(8) . 5_676 ?
C78 N8 C57 124.4(9) 5_676 . ?
C58 N10 C57 112.3(10) . . ?
C58 N10 C77 119.2(7) . 5_676 ?
C77 N10 C57 121.1(8) 5_676 . ?
O14 C37 U2 60.8(3) . . ?
O14 C37 C38 121.2(5) . . ?
O15 C37 U2 58.6(3) . . ?
O15 C37 O14 119.3(5) . . ?
O15 C37 C38 119.5(5) . . ?
C38 C37 U2 176.0(4) . . ?
C100 N38 C99 112.3(5) . . ?
C100 N38 C96 121.1(5) . 7_666 ?
C96 N38 C99 123.6(6) 7_666 . ?
C85 N27 C86 111.7(5) . . ?
C85 N27 C89 120.8(5) . . ?
C89 N27 C86 120.9(5) . . ?
C49 N5 C44 118.8(6) . . ?
C49 N5 C45 120.8(6) . . ?
C45 N5 C44 120.2(6) . . ?
O10 C1 C2 116.8(5) . . ?
O11 C1 O10 124.2(5) . . ?
O11 C1 C2 119.0(5) . . ?
C91 N32 C89 122.5(5) . . ?
C91 N32 C93 112.8(5) . . ?
C93 N32 C89 123.6(5) . . ?
N24 C81 H81 111.7 . . ?
N24 C81 C80 103.2(4) . . ?
N26 C81 N24 114.9(5) . . ?
N26 C81 H81 111.7 . . ?
N26 C81 C80 103.0(4) . . ?
C80 C81 H81 111.7 . . ?
U3 O17 H17A 117.9 . . ?
U3 O17 H17B 116.3 . . ?
H17A O17 H17B 96.2 . . ?
C94 N33 C92 112.5(5) . . ?
C94 N33 C96 121.7(5) . . ?
C96 N33 C92 123.7(5) . . ?
O13 C19 C20 116.7(4) . . ?
O12 C19 O13 122.6(5) . . ?
O12 C19 C20 120.6(5) . . ?
O30 C97 N35 126.6(6) . . ?
O30 C97 N36 125.8(6) . . ?
N35 C97 N36 107.6(5) . . ?
N29 C86 H86 112.0 . . ?
N29 C86 C87 102.8(4) . . ?
N27 C86 N29 113.7(5) . . ?
N27 C86 H86 112.0 . . ?
N27 C86 C87 103.6(5) . . ?
C87 C86 H86 112.0 . . ?
C76 N21 C74 113.7(11) . . ?
C76 N21 C78 122.3(8) . . ?
C74 N21 C78 122.0(9) . . ?
C73 N19 C74 113.7(11) . . ?
C73 N19 C77 120.9(8) . . ?
C74 N19 C77 120.8(9) . . ?
C73 N20 C71 123.9(7) . . ?
C73 N20 C75 109.6(11) . . ?
C75 N20 C71 125.0(11) . . ?
C25 C20 C19 120.9(5) . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 C25 120.0(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(5) . . ?
N23 C80 N25 114.1(4) . . ?
N23 C80 C81 103.0(4) . . ?
N23 C80 H80 111.8 . . ?
N25 C80 C81 103.6(4) . . ?
N25 C80 H80 111.8 . . ?
C81 C80 H80 111.8 . . ?
N35 C101 H10A 108.7 . . ?
N35 C101 H10B 108.7 . . ?
N26 C101 N35 114.3(5) . . ?
N26 C101 H10A 108.7 . . ?
N26 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
N28 C87 N30 113.0(5) . . ?
N28 C87 C86 103.8(4) . . ?
N28 C87 H87 112.0 . . ?
N30 C87 C86 103.3(4) . . ?
N30 C87 H87 112.0 . . ?
C86 C87 H87 112.0 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 C43 119.2(5) . . ?
C43 C38 C37 119.5(5) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C22 C23 C26 120.0(6) . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 C26 119.9(5) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C2 C7 C6 119.7(5) . . ?
N6 C53 H53 117.9 . . ?
N6 C53 C54 124.1(6) . . ?
C54 C53 H53 117.9 . . ?
N6 C52 H52 118.2 . . ?
N6 C52 C51 123.7(6) . . ?
C51 C52 H52 118.2 . . ?
O32 C88 N30 126.0(6) . . ?
O32 C88 N29 126.0(6) . . ?
N30 C88 N29 108.0(5) . . ?
C53 C54 H54 120.7 . . ?
C53 C54 C50 118.7(6) . . ?
C50 C54 H54 120.7 . . ?
N24 C102 N37 114.5(5) . . ?
N24 C102 H10C 108.6 . . ?
N24 C102 H10D 108.6 . . ?
N37 C102 H10C 108.6 . . ?
N37 C102 H10D 108.6 . . ?
H10C C102 H10D 107.6 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.8 . . ?
O29 C91 N31 125.7(5) . . ?
O29 C91 N32 125.7(6) . . ?
N31 C91 N32 108.6(5) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C21 C22 H22 120.0 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C33 C32 C29 121.4(5) . . ?
C33 C32 C36 117.0(6) . . ?
C36 C32 C29 121.6(6) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
O27 C79 N24 126.0(5) . . ?
O27 C79 N23 125.0(6) . . ?
N23 C79 N24 108.9(5) . . ?
C28 C29 C32 121.2(5) . . ?
C28 C29 C30 116.6(5) . . ?
C30 C29 C32 121.9(5) . . ?
O31 C82 N25 125.7(6) . . ?
O31 C82 N26 125.9(6) . . ?
N26 C82 N25 108.3(5) . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 C44 120.9(6) . . ?
C40 C41 C44 119.1(6) . . ?
N3 C27 C28 120.2(5) . . ?
N3 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O28 C85 N28 126.1(6) . . ?
O28 C85 N27 125.6(6) . . ?
N28 C85 N27 108.3(5) . . ?
N1 C13 H13 119.6 . . ?
N1 C13 C12 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C5 114.0(5) . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
N35 C98 N37 115.3(5) . . ?
N35 C98 H98 111.8 . . ?
N35 C98 C99 102.4(5) . . ?
N37 C98 H98 111.8 . . ?
N37 C98 C99 103.0(5) . . ?
C99 C98 H98 111.8 . . ?
N29 C90 N34 113.1(5) . . ?
N29 C90 H90A 108.9 . . ?
N29 C90 H90B 108.9 . . ?
N34 C90 H90A 108.9 . . ?
N34 C90 H90B 108.9 . . ?
H90A C90 H90B 107.8 . . ?
C52 C51 H51 120.5 . . ?
C52 C51 C50 118.9(6) . . ?
C50 C51 H51 120.5 . . ?
O33 C94 N34 126.7(6) . . ?
O33 C94 N33 125.7(6) . . ?
N34 C94 N33 107.5(5) . . ?
N27 C89 N32 112.9(5) . . ?
N27 C89 H89A 109.0 . . ?
N27 C89 H89B 109.0 . . ?
N32 C89 H89A 109.0 . . ?
N32 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
N31 C95 N36 114.0(5) 7_666 . ?
N31 C95 H95A 108.8 7_666 . ?
N31 C95 H95B 108.8 7_666 . ?
N36 C95 H95A 108.8 . . ?
N36 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C12 C11 C14 121.4(6) . . ?
C10 C11 C14 122.0(6) . . ?
C10 C11 C12 116.6(5) . . ?
N36 C99 C98 102.9(4) . . ?
N36 C99 H99 111.9 . . ?
N38 C99 N36 114.3(5) . . ?
N38 C99 C98 103.3(5) . . ?
N38 C99 H99 111.9 . . ?
C98 C99 H99 111.9 . . ?
N28 C83 N23 112.2(4) . . ?
N28 C83 H83A 109.2 . . ?
N28 C83 H83B 109.2 . . ?
N23 C83 H83A 109.2 . . ?
N23 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
N3 C31 H31 119.7 . . ?
C30 C31 N3 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 C8 121.4(5) . . ?
C4 C5 C8 119.8(5) . . ?
C54 C50 C51 117.8(6) . . ?
C54 C50 C47 121.1(5) . . ?
C51 C50 C47 121.0(6) . . ?
C18 C14 C11 121.5(6) . . ?
C15 C14 C11 121.8(6) . . ?
C15 C14 C18 116.7(6) . . ?
N30 C84 N25 113.4(5) . . ?
N30 C84 H84A 108.9 . . ?
N30 C84 H84B 108.9 . . ?
N25 C84 H84A 108.9 . . ?
N25 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
O26 C100 N37 127.0(6) . . ?
O26 C100 N38 125.1(6) . . ?
N37 C100 N38 107.9(5) . . ?
C48 C47 C50 120.7(5) . . ?
C48 C47 C46 117.9(6) . . ?
C46 C47 C50 121.4(6) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.2(6) . . ?
C42 C43 H43 119.9 . . ?
C41 C42 C43 120.3(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(6) . . ?
C34 C33 H33 120.5 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C35 H35 117.8 . . ?
N4 C35 H35 117.8 . . ?
N4 C35 C36 124.4(7) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(6) . . ?
C49 C48 H48 120.2 . . ?
N5 C44 C41 108.7(5) . . ?
N5 C44 H44A 109.9 . . ?
N5 C44 H44B 110.0 . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N5 C49 C48 120.8(7) . . ?
N5 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C14 C18 H18 120.8 . . ?
C14 C18 C17 118.5(7) . . ?
C17 C18 H18 120.8 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N31 C92 H92 111.5 . . ?
N31 C92 C93 103.7(4) . . ?
N33 C92 N31 114.2(5) . . ?
N33 C92 H92 111.5 . . ?
N33 C92 C93 103.8(5) . . ?
C93 C92 H92 111.5 . . ?
N3 C26 C23 113.6(5) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C32 C36 H36 120.2 . . ?
C35 C36 C32 119.5(7) . . ?
C35 C36 H36 120.2 . . ?
N38 C96 N33 113.6(5) 7_666 . ?
N38 C96 H96A 108.8 7_666 . ?
N38 C96 H96B 108.8 7_666 . ?
N33 C96 H96A 108.8 . . ?
N33 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
N34 C93 C92 103.6(5) . . ?
N34 C93 H93 111.7 . . ?
N32 C93 N34 114.4(5) . . ?
N32 C93 C92 103.2(4) . . ?
N32 C93 H93 111.7 . . ?
C92 C93 H93 111.7 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(8) . . ?
C16 C15 H15 120.4 . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 C1 119.7(5) . . ?
C7 C2 C3 119.7(5) . . ?
N1 C9 C10 121.3(6) . . ?
N1 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C33 C34 H34 117.8 . . ?
N4 C34 C33 124.5(7) . . ?
N4 C34 H34 117.8 . . ?
N7 C55 N8 110.7(7) . . ?
O18 C55 N7 125.4(10) . . ?
O18 C55 N8 123.8(12) . . ?
O21 C73 N19 126.2(13) . . ?
O21 C73 N20 125.2(11) . . ?
N20 C73 N19 108.6(8) . . ?
N5 C45 H45 119.7 . . ?
N5 C45 C46 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
N2 C17 C18 125.0(8) . . ?
N2 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
N2 C16 C15 124.4(8) . . ?
N2 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
O20 C67 N15 124.9(9) . . ?
O20 C67 N16 126.7(9) . . ?
N16 C67 N15 108.4(7) . . ?
N8 C57 H57 111.8 . . ?
N8 C57 C56 104.0(8) . . ?
N10 C57 N8 113.7(8) . . ?
N10 C57 H57 111.8 . . ?
N10 C57 C56 103.1(9) . . ?
C56 C57 H57 111.8 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(7) . . ?
C45 C46 H46 119.9 . . ?
N10 C58 N9 108.3(8) . . ?
O25 C58 N9 125.4(11) . . ?
O25 C58 N10 126.3(11) . . ?
N11 C61 N12 108.1(7) . . ?
O19 C61 N11 126.7(9) . . ?
O19 C61 N12 125.2(11) . . ?
N20 C71 H71A 108.8 . . ?
N20 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
N15 C71 N20 113.7(7) . . ?
N15 C71 H71A 108.8 . . ?
N15 C71 H71B 108.8 . . ?
N14 C64 N13 107.4(7) . . ?
O24 C64 N13 125.9(10) . . ?
O24 C64 N14 126.6(9) . . ?
N11 C62 N13 114.3(8) . . ?
N11 C62 H62 110.5 . . ?
N11 C62 C63 106.4(10) . . ?
N13 C62 H62 110.5 . . ?
N13 C62 C63 104.4(8) . . ?
C63 C62 H62 110.5 . . ?
N21 C76 N22 109.3(8) . . ?
O22 C76 N21 126.9(13) . . ?
O22 C76 N22 123.8(13) . . ?
N14 C63 N12 114.4(9) . . ?
N14 C63 C62 103.6(9) . . ?
N14 C63 H63 111.8 . . ?
N12 C63 C62 102.8(8) . . ?
N12 C63 H63 111.8 . . ?
C62 C63 H63 111.8 . . ?
N21 C74 N19 115.0(9) . . ?
N21 C74 H74 112.6 . . ?
N21 C74 C75 102.2(9) . . ?
N19 C74 H74 112.6 . . ?
N19 C74 C75 100.8(9) . . ?
C75 C74 H74 112.6 . . ?
N20 C75 C74 106.2(10) . . ?
N20 C75 H75 110.9 . . ?
N20 C75 N22 112.1(9) . . ?
C74 C75 H75 110.9 . . ?
N22 C75 C74 105.5(10) . . ?
N22 C75 H75 110.9 . . ?
N12 C59 N7 113.0(7) . . ?
N12 C59 H59A 109.0 . . ?
N12 C59 H59B 109.0 . . ?
N7 C59 H59A 109.0 . . ?
N7 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
N10 C77 N19 113.7(7) 5_676 . ?
N10 C77 H77A 108.8 5_676 . ?
N10 C77 H77B 108.8 5_676 . ?
N19 C77 H77A 108.8 . . ?
N19 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
N14 C60 N9 113.6(7) . . ?
N14 C60 H60A 108.8 . . ?
N14 C60 H60B 108.8 . . ?
N9 C60 H60A 108.8 . . ?
N9 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N13 C66 H66A 108.9 . . ?
N13 C66 H66B 108.9 . . ?
N13 C66 N18 113.3(7) . . ?
H66A C66 H66B 107.7 . . ?
N18 C66 H66A 108.9 . . ?
N18 C66 H66B 108.9 . . ?
O23 C70 N17 125.6(12) . . ?
O23 C70 N18 125.7(11) . . ?
N18 C70 N17 108.6(8) . . ?
N8 C78 N21 113.5(8) 5_676 . ?
N8 C78 H78A 108.9 5_676 . ?
N8 C78 H78B 108.9 5_676 . ?
N21 C78 H78A 108.9 . . ?
N21 C78 H78B 108.9 . . ?
H78A C78 H78B 107.7 . . ?
N11 C65 H65A 108.7 . . ?
N11 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
N16 C65 N11 114.1(6) . . ?
N16 C65 H65A 108.7 . . ?
N16 C65 H65B 108.7 . . ?
C76 N22 C75 108.2(11) . . ?
C76 N22 C72 122.8(8) . . ?
C75 N22 C72 123.5(11) . . ?
C70 N17 C68 112.6(11) . . ?
C70 N17 C72 121.9(8) . . ?
C72 N17 C68 120.6(9) . . ?
C67 N15 C71 122.9(7) . . ?
C67 N15 C68 112.7(10) . . ?
C71 N15 C68 122.2(9) . . ?
C66 N18 C69 124.1(10) . . ?
C70 N18 C66 121.7(8) . . ?
C70 N18 C69 110.6(11) . . ?
C67 N16 C65 122.0(7) . . ?
C67 N16 C69 111.1(10) . . ?
C65 N16 C69 126.3(9) . . ?
N9 C56 N7 112.4(7) . . ?
N9 C56 C57 104.3(8) . . ?
N9 C56 H56 112.4 . . ?
N7 C56 C57 102.3(8) . . ?
N7 C56 H56 112.4 . . ?
C57 C56 H56 112.4 . . ?
N18 C69 H69 111.0 . . ?
N18 C69 C68 105.3(10) . . ?
N16 C69 N18 113.8(9) . . ?
N16 C69 H69 111.0 . . ?
N16 C69 C68 104.3(9) . . ?
C68 C69 H69 111.0 . . ?
N17 C68 C69 102.2(9) . . ?
N17 C68 H68 111.8 . . ?
N15 C68 N17 115.1(10) . . ?
N15 C68 C69 103.4(9) . . ?
N15 C68 H68 111.8 . . ?
C69 C68 H68 111.8 . . ?
C35 N4 C34 115.6(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 H30 119.4 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N22 C72 H72A 108.4 . . ?
N22 C72 H72B 108.4 . . ?
N17 C72 N22 115.4(8) . . ?
N17 C72 H72A 108.4 . . ?
N17 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
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 3.7138(3) . ?
U1 O10 2.398(4) . ?
U1 O2 1.780(4) . ?
U1 O1 1.777(4) . ?
U1 O12 2.429(4) . ?
U1 O8 2.341(4) . ?
U1 O7 2.277(4) . ?
U1 O16 2.455(4) . ?
U2 U3 3.7065(3) . ?
U2 O14 2.529(4) . ?
U2 O13 2.352(4) . ?
U2 O15 2.481(4) . ?
U2 O3 1.765(4) . ?
U2 O7 2.235(4) . ?
U2 O4 1.788(5) . ?
U2 O9 2.318(4) . ?
U2 C37 2.894(6) . ?
U3 O8 2.285(4) . ?
U3 O7 2.276(4) . ?
U3 O5 1.803(7) . ?
U3 O9 2.325(5) . ?
U3 O18 2.502(4) . ?
U3 O17 2.499(6) . ?
U3 O6 1.810(7) . ?
O23 C70 1.230(10) . ?
O14 C37 1.279(6) . ?
O13 C19 1.287(6) . ?
O10 C1 1.275(7) . ?
O12 C19 1.246(6) . ?
O15 C37 1.265(6) . ?
O16 H16A 0.8709 . ?
O16 H16B 0.8708 . ?
O11 C1 1.242(7) . ?
O32 C88 1.228(7) . ?
O30 C97 1.224(7) . ?
O28 C85 1.219(7) . ?
O27 C79 1.231(7) . ?
O29 C91 1.225(7) . ?
N24 C81 1.457(7) . ?
N24 C102 1.440(7) . ?
N24 C79 1.363(7) . ?
N28 C87 1.452(7) . ?
N28 C85 1.373(7) . ?
N28 C83 1.450(7) . ?
O26 C100 1.216(7) . ?
N30 C87 1.452(7) . ?
N30 C88 1.359(7) . ?
N30 C84 1.446(7) . ?
O31 C82 1.220(7) . ?
N23 C80 1.454(7) . ?
N23 C79 1.363(7) . ?
N23 C83 1.453(7) . ?
N35 C97 1.360(7) . ?
N35 C101 1.446(7) . ?
N35 C98 1.442(7) . ?
O33 C94 1.216(7) . ?
N37 C102 1.440(8) . ?
N37 C98 1.443(7) . ?
N37 C100 1.371(8) . ?
N29 C86 1.457(7) . ?
N29 C88 1.365(8) . ?
N29 C90 1.441(8) . ?
N25 C80 1.456(7) . ?
N25 C82 1.374(7) . ?
N25 C84 1.450(7) . ?
N2 C17 1.310(11) . ?
N2 C16 1.315(11) . ?
N3 C27 1.351(7) . ?
N3 C31 1.353(8) . ?
N3 C26 1.491(7) . ?
N6 C53 1.333(8) . ?
N6 C52 1.339(9) . ?
N11 C61 1.373(13) . ?
N11 C62 1.450(9) . ?
N11 C65 1.429(14) . ?
N34 C90 1.448(7) . ?
N34 C94 1.375(8) . ?
N34 C93 1.453(7) . ?
N13 C64 1.373(12) . ?
N13 C62 1.451(12) . ?
N13 C66 1.423(16) . ?
N26 C81 1.440(7) . ?
N26 C101 1.440(8) . ?
N26 C82 1.371(7) . ?
N14 C64 1.343(13) . ?
N14 C63 1.437(10) . ?
N14 C60 1.429(14) . ?
N31 C91 1.363(7) . ?
N31 C95 1.438(7) 7_666 ?
N31 C92 1.457(7) . ?
N12 C61 1.377(11) . ?
N12 C63 1.468(12) . ?
N12 C59 1.423(15) . ?
N36 C97 1.374(7) . ?
N36 C95 1.450(8) . ?
N36 C99 1.453(7) . ?
N9 C58 1.389(13) . ?
N9 C60 1.431(16) . ?
N9 C56 1.445(12) . ?
N7 C55 1.350(14) . ?
N7 C59 1.463(15) . ?
N7 C56 1.483(9) . ?
O18 C55 1.246(9) . ?
N1 C13 1.335(7) . ?
N1 C8 1.498(7) . ?
N1 C9 1.347(8) . ?
N8 C55 1.361(13) . ?
N8 C57 1.462(11) . ?
N8 C78 1.415(15) 5_676 ?
N10 C57 1.440(10) . ?
N10 C58 1.369(14) . ?
N10 C77 1.435(13) 5_676 ?
O20 C67 1.228(9) . ?
C37 C38 1.484(8) . ?
N38 C99 1.450(8) . ?
N38 C100 1.388(8) . ?
N38 C96 1.440(8) 7_666 ?
O19 C61 1.221(9) . ?
N27 C86 1.452(7) . ?
N27 C85 1.382(8) . ?
N27 C89 1.447(7) . ?
N5 C44 1.506(8) . ?
N5 C49 1.336(8) . ?
N5 C45 1.346(10) . ?
C1 C2 1.513(8) . ?
O24 C64 1.228(8) . ?
O25 C58 1.204(9) . ?
N32 C91 1.364(7) . ?
N32 C89 1.448(8) . ?
N32 C93 1.438(7) . ?
C81 H81 1.0000 . ?
C81 C80 1.557(8) . ?
O21 C73 1.228(10) . ?
O17 H17A 1.0679 . ?
O17 H17B 1.0580 . ?
N33 C94 1.384(8) . ?
N33 C92 1.441(8) . ?
N33 C96 1.441(8) . ?
C19 C20 1.480(7) . ?
C86 H86 1.0000 . ?
C86 C87 1.545(8) . ?
N21 C76 1.350(15) . ?
N21 C74 1.431(11) . ?
N21 C78 1.436(14) . ?
N19 C73 1.368(13) . ?
N19 C74 1.436(12) . ?
N19 C77 1.439(14) . ?
N20 C73 1.366(15) . ?
N20 C71 1.479(16) . ?
N20 C75 1.451(11) . ?
C20 C25 1.397(7) . ?
C20 C21 1.390(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C28 C27 1.366(8) . ?
C80 H80 1.0000 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C87 H87 1.0000 . ?
C25 H25 0.9500 . ?
C25 C24 1.384(7) . ?
C38 C39 1.388(8) . ?
C38 C43 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(8) . ?
C3 C2 1.390(8) . ?
C23 C22 1.382(8) . ?
C23 C26 1.513(7) . ?
C23 C24 1.391(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(8) . ?
C7 C2 1.388(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(9) . ?
C52 H52 0.9500 . ?
C52 C51 1.373(10) . ?
C54 H54 0.9500 . ?
C54 C50 1.386(8) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.382(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.401(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(8) . ?
C32 C29 1.483(8) . ?
C32 C33 1.376(9) . ?
C32 C36 1.393(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(8) . ?
C21 H21 0.9500 . ?
C29 C30 1.394(8) . ?
C41 C42 1.378(10) . ?
C41 C40 1.393(9) . ?
C41 C44 1.518(8) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C5 1.509(8) . ?
C98 H98 1.0000 . ?
C98 C99 1.572(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.397(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C11 C14 1.478(8) . ?
C11 C12 1.389(8) . ?
C11 C10 1.388(9) . ?
C99 H99 1.0000 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.347(9) . ?
C50 C47 1.473(8) . ?
C14 C18 1.387(10) . ?
C14 C15 1.387(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C47 C48 1.386(9) . ?
C47 C46 1.400(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(9) . ?
C42 H42 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.396(9) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(9) . ?
C35 N4 1.327(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C49 H49 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.395(10) . ?
C12 H12 0.9500 . ?
C92 H92 1.0000 . ?
C92 C93 1.540(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.372(9) . ?
C36 H36 0.9500 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C93 H93 1.0000 . ?
O22 C76 1.231(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(10) . ?
C9 H9 0.9500 . ?
C34 H34 0.9500 . ?
C34 N4 1.332(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.367(10) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C67 N15 1.374(12) . ?
C67 N16 1.357(12) . ?
C57 H57 1.0000 . ?
C57 C56 1.533(16) . ?
C46 H46 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 N15 1.414(14) . ?
C62 H62 1.0000 . ?
C62 C63 1.490(18) . ?
C76 N22 1.396(16) . ?
C63 H63 1.0000 . ?
C74 H74 1.0000 . ?
C74 C75 1.534(19) . ?
C75 H75 1.0000 . ?
C75 N22 1.462(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 N18 1.447(15) . ?
C70 N17 1.368(14) . ?
C70 N18 1.363(15) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 N16 1.427(14) . ?
N22 C72 1.475(18) . ?
N17 C68 1.464(12) . ?
N17 C72 1.441(16) . ?
N15 C68 1.432(12) . ?
N18 C69 1.466(11) . ?
N16 C69 1.460(12) . ?
C56 H56 1.0000 . ?
C69 H69 1.0000 . ?
C69 C68 1.522(18) . ?
C68 H68 1.0000 . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O10 C1 O11 -6.0(9) . . . . ?
U1 O10 C1 C2 174.9(3) . . . . ?
U1 O12 C19 O13 35.4(9) . . . . ?
U1 O12 C19 C20 -147.9(4) . . . . ?
U2 O14 C37 O15 3.2(5) . . . . ?
U2 O14 C37 C38 -175.9(5) . . . . ?
U2 O13 C19 O12 27.1(8) . . . . ?
U2 O13 C19 C20 -149.7(4) . . . . ?
U2 O15 C37 O14 -3.3(6) . . . . ?
U2 O15 C37 C38 175.9(4) . . . . ?
U3 O18 C55 N7 -90.2(9) . . . . ?
U3 O18 C55 N8 90.7(10) . . . . ?
O23 C70 N17 C68 -171.6(9) . . . . ?
O23 C70 N17 C72 -16.3(15) . . . . ?
O23 C70 N18 C66 13.5(15) . . . . ?
O23 C70 N18 C69 172.9(8) . . . . ?
O14 C37 C38 C39 -5.3(8) . . . . ?
O14 C37 C38 C43 174.2(6) . . . . ?
O13 C19 C20 C25 19.7(7) . . . . ?
O13 C19 C20 C21 -155.2(5) . . . . ?
O10 C1 C2 C3 176.7(5) . . . . ?
O10 C1 C2 C7 0.9(8) . . . . ?
O12 C19 C20 C25 -157.1(5) . . . . ?
O12 C19 C20 C21 27.9(8) . . . . ?
O15 C37 C38 C39 175.6(6) . . . . ?
O15 C37 C38 C43 -5.0(9) . . . . ?
O11 C1 C2 C3 -2.4(9) . . . . ?
O11 C1 C2 C7 -178.2(6) . . . . ?
N24 C81 C80 N23 -2.4(5) . . . . ?
N24 C81 C80 N25 116.7(5) . . . . ?
N35 C98 C99 N36 -1.8(6) . . . . ?
N35 C98 C99 N38 117.5(5) . . . . ?
N37 C98 C99 N36 -121.7(5) . . . . ?
N37 C98 C99 N38 -2.5(5) . . . . ?
N29 C86 C87 N28 120.7(5) . . . . ?
N29 C86 C87 N30 2.5(6) . . . . ?
N3 C31 C30 C29 -1.0(10) . . . . ?
N6 C53 C54 C50 2.2(10) . . . . ?
N6 C52 C51 C50 2.5(11) . . . . ?
N11 C62 C63 N14 122.4(7) . . . . ?
N11 C62 C63 N12 2.9(8) . . . . ?
N11 C65 N16 C67 113.3(8) . . . . ?
N11 C65 N16 C69 -76.1(11) . . . . ?
N13 C62 C63 N14 1.2(9) . . . . ?
N13 C62 C63 N12 -118.2(6) . . . . ?
N13 C66 N18 C70 -112.4(10) . . . . ?
N13 C66 N18 C69 91.0(11) . . . . ?
N26 C81 C80 N23 -122.3(4) . . . . ?
N26 C81 C80 N25 -3.2(5) . . . . ?
N31 C92 C93 N34 -118.0(5) . . . . ?
N31 C92 C93 N32 1.7(6) . . . . ?
N1 C13 C12 C11 -1.1(9) . . . . ?
N1 C8 C5 C6 -83.9(7) . . . . ?
N1 C8 C5 C4 101.3(6) . . . . ?
N8 C57 C56 N9 -130.9(6) . . . . ?
N8 C57 C56 N7 -13.6(8) . . . . ?
N10 C57 C56 N9 -12.0(8) . . . . ?
N10 C57 C56 N7 105.3(6) . . . . ?
O20 C67 N15 C71 13.2(14) . . . . ?
O20 C67 N15 C68 176.4(8) . . . . ?
O20 C67 N16 C65 -3.6(12) . . . . ?
O20 C67 N16 C69 -175.4(7) . . . . ?
C37 C38 C39 C40 -178.6(6) . . . . ?
C37 C38 C43 C42 -179.4(6) . . . . ?
N27 C86 C87 N28 2.1(6) . . . . ?
N27 C86 C87 N30 -116.1(5) . . . . ?
N5 C45 C46 C47 1.3(11) . . . . ?
C81 N24 C102 N37 84.3(7) . . . . ?
C81 N24 C79 O27 172.2(5) . . . . ?
C81 N24 C79 N23 -5.6(6) . . . . ?
C81 N26 C101 N35 -85.0(7) . . . . ?
C81 N26 C82 O31 -176.1(5) . . . . ?
C81 N26 C82 N25 1.2(6) . . . . ?
N33 C92 C93 N34 1.7(6) . . . . ?
N33 C92 C93 N32 121.3(5) . . . . ?
C19 C20 C25 C24 -174.9(5) . . . . ?
C19 C20 C21 C22 173.9(5) . . . . ?
C97 N35 C101 N26 -113.7(6) . . . . ?
C97 N35 C98 N37 115.2(6) . . . . ?
C97 N35 C98 C99 4.3(6) . . . . ?
C97 N36 C95 N31 113.1(6) . . . 7_666 ?
C97 N36 C99 N38 -112.4(6) . . . . ?
C97 N36 C99 C98 -1.1(6) . . . . ?
C86 N29 C88 O32 176.6(6) . . . . ?
C86 N29 C88 N30 -3.7(7) . . . . ?
C86 N29 C90 N34 79.6(8) . . . . ?
C86 N27 C85 O28 -172.7(6) . . . . ?
C86 N27 C85 N28 8.7(7) . . . . ?
C86 N27 C89 N32 -88.4(7) . . . . ?
N21 C76 N22 C75 -8.2(11) . . . . ?
N21 C76 N22 C72 -162.9(9) . . . . ?
N21 C74 C75 N20 -128.6(7) . . . . ?
N21 C74 C75 N22 -9.5(9) . . . . ?
N19 C74 C75 N20 -9.8(9) . . . . ?
N19 C74 C75 N22 109.3(7) . . . . ?
N20 C71 N15 C67 -117.3(9) . . . . ?
N20 C71 N15 C68 81.0(12) . . . . ?
N20 C75 N22 C76 126.1(12) . . . . ?
N20 C75 N22 C72 -79.5(14) . . . . ?
C20 C25 C24 C23 0.9(8) . . . . ?
C28 C29 C30 C31 -1.9(9) . . . . ?
C80 N23 C79 O27 -173.9(5) . . . . ?
C80 N23 C79 N24 3.8(6) . . . . ?
C80 N23 C83 N28 -78.7(7) . . . . ?
C80 N25 C82 O31 173.8(5) . . . . ?
C80 N25 C82 N26 -3.5(6) . . . . ?
C80 N25 C84 N30 85.5(6) . . . . ?
C101 N35 C97 O30 11.9(9) . . . . ?
C101 N35 C97 N36 -167.2(5) . . . . ?
C101 N35 C98 N37 -82.4(6) . . . . ?
C101 N35 C98 C99 166.6(5) . . . . ?
C101 N26 C81 N24 79.2(7) . . . . ?
C101 N26 C81 C80 -169.3(5) . . . . ?
C101 N26 C82 O31 -5.2(9) . . . . ?
C101 N26 C82 N25 172.1(5) . . . . ?
C87 N28 C85 O28 174.2(6) . . . . ?
C87 N28 C85 N27 -7.2(6) . . . . ?
C87 N28 C83 N23 87.4(6) . . . . ?
C87 N30 C88 O32 -174.7(6) . . . . ?
C87 N30 C88 N29 5.6(7) . . . . ?
C87 N30 C84 N25 -79.3(7) . . . . ?
C25 C20 C21 C22 -1.0(8) . . . . ?
C38 C39 C40 C41 -2.4(10) . . . . ?
C38 C43 C42 C41 -1.6(11) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C3 C4 C5 C8 174.8(5) . . . . ?
C23 C22 C21 C20 1.2(8) . . . . ?
C7 C6 C5 C4 -1.5(9) . . . . ?
C7 C6 C5 C8 -176.4(5) . . . . ?
C53 N6 C52 C51 -1.3(10) . . . . ?
C53 C54 C50 C51 -0.8(10) . . . . ?
C53 C54 C50 C47 -179.9(6) . . . . ?
C52 N6 C53 C54 -1.1(10) . . . . ?
C52 C51 C50 C54 -1.4(10) . . . . ?
C52 C51 C50 C47 177.7(6) . . . . ?
C88 N30 C87 N28 -116.6(5) . . . . ?
C88 N30 C87 C86 -5.0(6) . . . . ?
C88 N30 C84 N25 124.4(6) . . . . ?
C88 N29 C86 N27 111.8(6) . . . . ?
C88 N29 C86 C87 0.5(7) . . . . ?
C88 N29 C90 N34 -115.5(7) . . . . ?
C54 C50 C47 C48 40.7(9) . . . . ?
C54 C50 C47 C46 -137.8(7) . . . . ?
C102 N24 C81 N26 -79.3(7) . . . . ?
C102 N24 C81 C80 169.3(5) . . . . ?
C102 N24 C79 O27 7.7(9) . . . . ?
C102 N24 C79 N23 -170.0(5) . . . . ?
C102 N37 C98 N35 81.8(7) . . . . ?
C102 N37 C98 C99 -167.6(5) . . . . ?
C102 N37 C100 O26 -8.1(9) . . . . ?
C102 N37 C100 N38 170.0(5) . . . . ?
C39 C38 C43 C42 0.1(10) . . . . ?
C91 N31 C92 N33 -116.1(5) . . . . ?
C91 N31 C92 C93 -3.9(6) . . . . ?
C91 N32 C89 N27 -114.0(6) . . . . ?
C91 N32 C93 N34 112.9(6) . . . . ?
C91 N32 C93 C92 1.0(7) . . . . ?
C22 C23 C26 N3 -108.4(6) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C6 C7 C2 C1 176.9(5) . . . . ?
C6 C7 C2 C3 1.1(9) . . . . ?
C32 C29 C30 C31 172.6(6) . . . . ?
C32 C33 C34 N4 0.4(12) . . . . ?
C4 C3 C2 C1 -178.5(5) . . . . ?
C4 C3 C2 C7 -2.7(9) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C79 N24 C81 N26 116.3(6) . . . . ?
C79 N24 C81 C80 4.9(6) . . . . ?
C79 N24 C102 N37 -113.0(6) . . . . ?
C79 N23 C80 N25 -112.3(5) . . . . ?
C79 N23 C80 C81 -0.7(6) . . . . ?
C79 N23 C83 N28 116.3(6) . . . . ?
C29 C28 C27 N3 -0.1(10) . . . . ?
C29 C32 C33 C34 176.1(6) . . . . ?
C29 C32 C36 C35 -176.1(6) . . . . ?
C82 N25 C80 N23 115.4(5) . . . . ?
C82 N25 C80 C81 4.2(6) . . . . ?
C82 N25 C84 N30 -120.1(5) . . . . ?
C82 N26 C81 N24 -110.2(6) . . . . ?
C82 N26 C81 C80 1.3(6) . . . . ?
C82 N26 C101 N35 105.2(6) . . . . ?
C27 N3 C31 C30 3.4(9) . . . . ?
C27 N3 C26 C23 58.1(8) . . . . ?
C27 C28 C29 C32 -172.1(6) . . . . ?
C27 C28 C29 C30 2.4(9) . . . . ?
C85 N28 C87 N30 114.2(5) . . . . ?
C85 N28 C87 C86 3.0(6) . . . . ?
C85 N28 C83 N23 -122.8(6) . . . . ?
C85 N27 C86 N29 -117.4(5) . . . . ?
C85 N27 C86 C87 -6.6(6) . . . . ?
C85 N27 C89 N32 122.3(6) . . . . ?
C13 N1 C8 C5 58.1(8) . . . . ?
C13 N1 C9 C10 1.4(12) . . . . ?
C8 N1 C13 C12 173.5(6) . . . . ?
C8 N1 C9 C10 -173.5(7) . . . . ?
C98 N35 C97 O30 174.0(5) . . . . ?
C98 N35 C97 N36 -5.1(6) . . . . ?
C98 N35 C101 N26 85.5(7) . . . . ?
C98 N37 C102 N24 -84.2(7) . . . . ?
C98 N37 C100 O26 -176.2(6) . . . . ?
C98 N37 C100 N38 1.8(7) . . . . ?
C90 N29 C86 N27 -81.8(7) . . . . ?
C90 N29 C86 C87 166.9(5) . . . . ?
C90 N29 C88 O32 10.5(11) . . . . ?
C90 N29 C88 N30 -169.8(6) . . . . ?
C90 N34 C94 O33 -16.7(10) . . . . ?
C90 N34 C94 N33 162.4(5) . . . . ?
C90 N34 C93 N32 87.7(7) . . . . ?
C90 N34 C93 C92 -160.6(5) . . . . ?
C51 C50 C47 C48 -138.3(7) . . . . ?
C51 C50 C47 C46 43.1(9) . . . . ?
C94 N34 C90 N29 118.3(6) . . . . ?
C94 N34 C93 N32 -116.4(6) . . . . ?
C94 N34 C93 C92 -4.7(6) . . . . ?
C94 N33 C92 N31 113.9(6) . . . . ?
C94 N33 C92 C93 1.8(6) . . . . ?
C94 N33 C96 N38 -116.2(7) . . . 7_666 ?
C89 N27 C86 N29 90.8(7) . . . . ?
C89 N27 C86 C87 -158.4(5) . . . . ?
C89 N27 C85 O28 -20.8(9) . . . . ?
C89 N27 C85 N28 160.6(5) . . . . ?
C89 N32 C91 O29 7.0(10) . . . . ?
C89 N32 C91 N31 -171.8(5) . . . . ?
C89 N32 C93 N34 -79.0(7) . . . . ?
C89 N32 C93 C92 169.1(5) . . . . ?
C95 N31 C91 O29 -15.3(9) 7_666 . . . ?
C95 N31 C91 N32 163.5(5) 7_666 . . . ?
C95 N31 C92 N33 85.2(7) 7_666 . . . ?
C95 N31 C92 C93 -162.6(5) 7_666 . . . ?
C95 N36 C97 O30 -8.2(9) . . . . ?
C95 N36 C97 N35 170.9(5) . . . . ?
C95 N36 C99 N38 80.6(7) . . . . ?
C95 N36 C99 C98 -168.2(5) . . . . ?
C11 C14 C18 C17 175.8(7) . . . . ?
C11 C14 C15 C16 -175.9(6) . . . . ?
C11 C10 C9 N1 1.0(13) . . . . ?
C99 N36 C97 O30 -175.4(5) . . . . ?
C99 N36 C97 N35 3.8(6) . . . . ?
C99 N36 C95 N31 -81.1(7) . . . 7_666 ?
C99 N38 C100 O26 174.5(6) . . . . ?
C99 N38 C100 N37 -3.6(6) . . . . ?
C83 N28 C87 N30 -93.6(6) . . . . ?
C83 N28 C87 C86 155.2(5) . . . . ?
C83 N28 C85 O28 21.9(9) . . . . ?
C83 N28 C85 N27 -159.5(5) . . . . ?
C83 N23 C80 N25 81.3(7) . . . . ?
C83 N23 C80 C81 -167.1(5) . . . . ?
C83 N23 C79 O27 -7.5(9) . . . . ?
C83 N23 C79 N24 170.3(5) . . . . ?
C31 N3 C27 C28 -2.9(9) . . . . ?
C31 N3 C26 C23 -126.0(6) . . . . ?
C50 C47 C48 C49 -177.8(6) . . . . ?
C50 C47 C46 C45 176.9(6) . . . . ?
C14 C11 C12 C13 -174.4(6) . . . . ?
C14 C11 C10 C9 174.5(7) . . . . ?
C14 C18 C17 N2 0.8(13) . . . . ?
C14 C15 C16 N2 -0.5(12) . . . . ?
C84 N30 C87 N28 85.0(6) . . . . ?
C84 N30 C87 C86 -163.5(5) . . . . ?
C84 N30 C88 O32 -16.6(10) . . . . ?
C84 N30 C88 N29 163.6(5) . . . . ?
C84 N25 C80 N23 -88.1(6) . . . . ?
C84 N25 C80 C81 160.7(5) . . . . ?
C84 N25 C82 O31 16.7(9) . . . . ?
C84 N25 C82 N26 -160.6(5) . . . . ?
C100 N37 C102 N24 108.8(6) . . . . ?
C100 N37 C98 N35 -110.1(6) . . . . ?
C100 N37 C98 C99 0.5(6) . . . . ?
C100 N38 C99 N36 114.8(6) . . . . ?
C100 N38 C99 C98 3.8(6) . . . . ?
C47 C48 C49 N5 0.6(10) . . . . ?
C43 C38 C39 C40 1.9(9) . . . . ?
C42 C41 C40 C39 0.8(10) . . . . ?
C42 C41 C44 N5 78.9(9) . . . . ?
C33 C32 C29 C28 -26.0(9) . . . . ?
C33 C32 C29 C30 159.7(6) . . . . ?
C33 C32 C36 C35 1.8(10) . . . . ?
C33 C34 N4 C35 1.0(12) . . . . ?
C40 C41 C42 C43 1.2(11) . . . . ?
C40 C41 C44 N5 -98.1(7) . . . . ?
C48 C47 C46 C45 -1.7(10) . . . . ?
C44 N5 C49 C48 174.7(6) . . . . ?
C44 N5 C45 C46 -175.6(6) . . . . ?
C44 C41 C42 C43 -175.7(7) . . . . ?
C44 C41 C40 C39 177.8(6) . . . . ?
C49 N5 C44 C41 -88.8(7) . . . . ?
C49 N5 C45 C46 0.2(10) . . . . ?
C18 C14 C15 C16 2.4(10) . . . . ?
C12 C11 C14 C18 -22.6(10) . . . . ?
C12 C11 C14 C15 155.6(6) . . . . ?
C12 C11 C10 C9 -3.2(11) . . . . ?
C92 N31 C91 O29 -174.1(6) . . . . ?
C92 N31 C91 N32 4.7(7) . . . . ?
C92 N33 C94 O33 174.4(6) . . . . ?
C92 N33 C94 N34 -4.8(7) . . . . ?
C92 N33 C96 N38 81.4(8) . . . 7_666 ?
C26 N3 C27 C28 173.1(6) . . . . ?
C26 N3 C31 C30 -172.5(6) . . . . ?
C26 C23 C22 C21 -176.9(5) . . . . ?
C26 C23 C24 C25 175.9(5) . . . . ?
C10 C11 C14 C18 159.7(7) . . . . ?
C10 C11 C14 C15 -22.0(10) . . . . ?
C10 C11 C12 C13 3.3(9) . . . . ?
C36 C32 C29 C28 151.9(6) . . . . ?
C36 C32 C29 C30 -22.4(10) . . . . ?
C36 C32 C33 C34 -1.8(10) . . . . ?
C36 C35 N4 C34 -1.1(12) . . . . ?
C96 N38 C99 N36 -84.7(7) 7_666 . . . ?
C96 N38 C99 C98 164.3(5) 7_666 . . . ?
C96 N38 C100 O26 13.4(9) 7_666 . . . ?
C96 N38 C100 N37 -164.7(5) 7_666 . . . ?
C96 N33 C94 O33 10.1(10) . . . . ?
C96 N33 C94 N34 -169.0(6) . . . . ?
C96 N33 C92 N31 -82.2(7) . . . . ?
C96 N33 C92 C93 165.7(5) . . . . ?
C93 N34 C90 N29 -87.7(7) . . . . ?
C93 N34 C94 O33 -173.1(6) . . . . ?
C93 N34 C94 N33 6.0(7) . . . . ?
C93 N32 C91 O29 175.2(6) . . . . ?
C93 N32 C91 N31 -3.6(7) . . . . ?
C93 N32 C89 N27 79.1(8) . . . . ?
O22 C76 N22 C75 171.8(10) . . . . ?
O22 C76 N22 C72 17.1(16) . . . . ?
C15 C14 C18 C17 -2.6(10) . . . . ?
C2 C3 C4 C5 2.3(9) . . . . ?
C2 C7 C6 C5 1.0(9) . . . . ?
C9 N1 C13 C12 -1.3(10) . . . . ?
C9 N1 C8 C5 -127.1(7) . . . . ?
C55 N7 C59 N12 -123.6(8) . . . . ?
C55 N7 C56 N9 125.9(10) . . . . ?
C55 N7 C56 C57 14.6(8) . . . . ?
C55 N8 C57 N10 -102.4(10) . . . . ?
C55 N8 C57 C56 9.0(8) . . . . ?
C73 N19 C74 N21 120.4(11) . . . . ?
C73 N19 C74 C75 11.3(9) . . . . ?
C73 N19 C77 N10 -128.6(8) . . . 5_676 ?
C73 N20 C71 N15 110.1(9) . . . . ?
C73 N20 C75 C74 5.8(9) . . . . ?
C73 N20 C75 N22 -108.9(12) . . . . ?
C45 N5 C44 C41 87.0(8) . . . . ?
C45 N5 C49 C48 -1.1(10) . . . . ?
C17 N2 C16 C15 -1.3(12) . . . . ?
C16 N2 C17 C18 1.1(12) . . . . ?
C67 N15 C68 N17 110.9(12) . . . . ?
C67 N15 C68 C69 0.4(10) . . . . ?
C67 N16 C69 N18 -117.0(11) . . . . ?
C67 N16 C69 C68 -2.8(9) . . . . ?
C57 N8 C55 N7 0.1(9) . . . . ?
C57 N8 C55 O18 179.4(7) . . . . ?
C57 N10 C58 N9 0.6(8) . . . . ?
C57 N10 C58 O25 -179.8(7) . . . . ?
C46 C47 C48 C49 0.8(10) . . . . ?
C58 N9 C60 N14 95.4(9) . . . . ?
C58 N9 C56 N7 -96.9(10) . . . . ?
C58 N9 C56 C57 13.2(8) . . . . ?
C58 N10 C57 N8 119.3(10) . . . . ?
C58 N10 C57 C56 7.4(8) . . . . ?
C61 N11 C62 N13 117.1(11) . . . . ?
C61 N11 C62 C63 2.5(9) . . . . ?
C61 N11 C65 N16 -115.8(8) . . . . ?
C61 N12 C63 N14 -119.3(10) . . . . ?
C61 N12 C63 C62 -7.7(8) . . . . ?
C61 N12 C59 N7 117.9(8) . . . . ?
C71 N20 C73 O21 -12.6(12) . . . . ?
C71 N20 C73 N19 167.7(7) . . . . ?
C71 N20 C75 C74 -160.6(8) . . . . ?
C71 N20 C75 N22 84.7(13) . . . . ?
C71 N15 C68 N17 -85.7(13) . . . . ?
C71 N15 C68 C69 163.8(9) . . . . ?
C64 N13 C62 N11 -120.1(11) . . . . ?
C64 N13 C62 C63 -4.3(9) . . . . ?
C64 N13 C66 N18 116.7(9) . . . . ?
C64 N14 C63 N12 113.4(11) . . . . ?
C64 N14 C63 C62 2.3(9) . . . . ?
C64 N14 C60 N9 -113.6(9) . . . . ?
C62 N11 C61 N12 -7.4(8) . . . . ?
C62 N11 C61 O19 172.9(7) . . . . ?
C62 N11 C65 N16 89.0(10) . . . . ?
C62 N13 C64 N14 5.8(9) . . . . ?
C62 N13 C64 O24 -170.9(7) . . . . ?
C62 N13 C66 N18 -79.0(11) . . . . ?
C76 N21 C74 N19 -103.2(13) . . . . ?
C76 N21 C74 C75 5.0(11) . . . . ?
C76 N21 C78 N8 114.2(11) . . . 5_676 ?
C76 N22 C72 N17 -128.0(9) . . . . ?
C63 N14 C64 N13 -5.0(9) . . . . ?
C63 N14 C64 O24 171.7(7) . . . . ?
C63 N14 C60 N9 77.7(11) . . . . ?
C63 N12 C61 N11 9.6(8) . . . . ?
C63 N12 C61 O19 -170.7(7) . . . . ?
C63 N12 C59 N7 -89.8(10) . . . . ?
C74 N21 C76 O22 -178.2(10) . . . . ?
C74 N21 C76 N22 1.8(12) . . . . ?
C74 N21 C78 N8 -83.3(12) . . . 5_676 ?
C74 N19 C73 O21 171.9(7) . . . . ?
C74 N19 C73 N20 -8.4(9) . . . . ?
C74 N19 C77 N10 77.1(10) . . . 5_676 ?
C74 C75 N22 C76 11.0(10) . . . . ?
C74 C75 N22 C72 165.4(9) . . . . ?
C75 N20 C73 O21 -179.2(7) . . . . ?
C75 N20 C73 N19 1.1(9) . . . . ?
C75 N20 C71 N15 -85.3(10) . . . . ?
C75 N22 C72 N17 81.3(12) . . . . ?
C59 N12 C61 N11 164.9(8) . . . . ?
C59 N12 C61 O19 -15.5(13) . . . . ?
C59 N12 C63 N14 86.2(11) . . . . ?
C59 N12 C63 C62 -162.2(8) . . . . ?
C59 N7 C55 O18 13.5(12) . . . . ?
C59 N7 C55 N8 -167.2(7) . . . . ?
C59 N7 C56 N9 -76.5(11) . . . . ?
C59 N7 C56 C57 172.2(7) . . . . ?
C77 N10 C57 N8 -90.9(11) 5_676 . . . ?
C77 N10 C57 C56 157.1(8) 5_676 . . . ?
C77 N10 C58 N9 -149.8(7) 5_676 . . . ?
C77 N10 C58 O25 29.8(11) 5_676 . . . ?
C77 N19 C73 O21 16.0(12) . . . . ?
C77 N19 C73 N20 -164.4(7) . . . . ?
C77 N19 C74 N21 -83.6(12) . . . . ?
C77 N19 C74 C75 167.3(7) . . . . ?
C60 N14 C64 N13 -174.9(8) . . . . ?
C60 N14 C64 O24 1.8(13) . . . . ?
C60 N14 C63 N12 -77.1(12) . . . . ?
C60 N14 C63 C62 171.7(9) . . . . ?
C60 N9 C58 N10 168.0(7) . . . . ?
C60 N9 C58 O25 -11.6(12) . . . . ?
C60 N9 C56 N7 86.2(11) . . . . ?
C60 N9 C56 C57 -163.7(8) . . . . ?
C66 N13 C64 N14 171.9(8) . . . . ?
C66 N13 C64 O24 -4.8(13) . . . . ?
C66 N13 C62 N11 74.1(13) . . . . ?
C66 N13 C62 C63 -170.2(8) . . . . ?
C66 N18 C69 N16 -84.1(13) . . . . ?
C66 N18 C69 C68 162.2(9) . . . . ?
C70 N17 C68 N15 -117.6(12) . . . . ?
C70 N17 C68 C69 -6.3(10) . . . . ?
C70 N17 C72 N22 123.3(10) . . . . ?
C70 N18 C69 N16 117.0(12) . . . . ?
C70 N18 C69 C68 3.4(10) . . . . ?
C78 N8 C55 N7 176.2(8) 5_676 . . . ?
C78 N8 C55 O18 -4.5(13) 5_676 . . . ?
C78 N8 C57 N10 81.5(11) 5_676 . . . ?
C78 N8 C57 C56 -167.1(8) 5_676 . . . ?
C78 N21 C76 O22 -14.4(17) . . . . ?
C78 N21 C76 N22 165.6(9) . . . . ?
C78 N21 C74 N19 92.9(12) . . . . ?
C78 N21 C74 C75 -158.9(9) . . . . ?
C65 N11 C61 N12 -165.9(7) . . . . ?
C65 N11 C61 O19 14.4(12) . . . . ?
C65 N11 C62 N13 -85.5(12) . . . . ?
C65 N11 C62 C63 159.9(8) . . . . ?
C65 N16 C69 N18 71.6(13) . . . . ?
C65 N16 C69 C68 -174.2(8) . . . . ?
N17 C70 N18 C66 -166.9(8) . . . . ?
N17 C70 N18 C69 -7.5(10) . . . . ?
N15 C67 N16 C65 174.9(7) . . . . ?
N15 C67 N16 C69 3.1(9) . . . . ?
N18 C70 N17 C68 8.8(11) . . . . ?
N18 C70 N17 C72 164.1(10) . . . . ?
N18 C69 C68 N17 1.7(10) . . . . ?
N18 C69 C68 N15 121.5(7) . . . . ?
N16 C67 N15 C71 -165.4(9) . . . . ?
N16 C67 N15 C68 -2.1(9) . . . . ?
N16 C69 C68 N17 -118.4(7) . . . . ?
N16 C69 C68 N15 1.4(9) . . . . ?
C56 N9 C58 N10 -9.1(8) . . . . ?
C56 N9 C58 O25 171.3(7) . . . . ?
C56 N9 C60 N14 -88.1(10) . . . . ?
C56 N7 C55 O18 170.9(7) . . . . ?
C56 N7 C55 N8 -9.8(9) . . . . ?
C56 N7 C59 N12 81.6(9) . . . . ?
C68 N17 C72 N22 -83.3(12) . . . . ?
N4 C35 C36 C32 -0.3(12) . . . . ?
C24 C23 C22 C21 -0.4(8) . . . . ?
C24 C23 C26 N3 75.0(7) . . . . ?
C72 N17 C68 N15 86.8(13) . . . . ?
C72 N17 C68 C69 -162.0(10) . . . . ?
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 -0.704 -0.875 -0.454 2239.7 994.9 ?
2 -0.090 -0.013 -0.340 2239.7 994.9 ?
3 0.191 0.324 0.692 59.5 3.2 ?
4 0.191 0.676 0.192 59.5 7.1 ?
5 0.309 0.176 0.308 59.5 5.0 ?
6 0.309 0.824 0.808 59.5 1.1 ?
7 0.691 0.176 0.192 59.5 7.1 ?
8 0.691 0.824 0.692 59.5 3.2 ?
9 0.809 0.324 0.808 59.5 1.1 ?
10 0.809 0.676 0.308 59.5 5.0 ?
