#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569131.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_1569131
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                 126.570(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.203(3)
_cell_length_b                   17.1051(8)
_cell_length_c                   36.545(2)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    190.00
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      2.674
_cell_volume                     25204(2)
_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      190.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            156206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         2.695
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8150.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         1.902
_refine_diff_density_min         -5.036
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         29102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+290.1684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23428
_reflns_number_total             29102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_190K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569131
_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.a Riding coordinates:
 O16(H16A,H16B)
2.b Rotating group:
 O17(H17A,H17B)
2.c Ternary CH refined with riding coordinates:
 C95(H95), C89(H89), C88(H88), C94(H94), C90(H90), C91(H91), C92(H92),
 C93(H93), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C62(H62), C67(H67),
  C66(H66)
2.d Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C99(H99A,H99B), C8(H8A,H8B), C81(H81A,H81B), C103(H10A,H10B),
 C85(H85A,H85B), C87(H87A,H87B), C26(H26A,H26B), C83(H83A,H83B), C101(H10C,
 H10D), C44(H44A,H44B), C74(H74A,H74B), C79(H79A,H79B), C77(H77A,H77B),
 C70(H70A,H70B), C72(H72A,H72B), C56(H56A,H56B), C60(H60A,H60B), C58(H58A,H58B)
2.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C25(H25), C30(H30), C21(H21), C22(H22), C43(H43), C51(H51), C4(H4),
 C28(H28), C7(H7), C52(H52), C27(H27), C13(H13), C6(H6), C53(H53), C46(H46),
 C31(H31), C24(H24), C12(H12), C54(H54), C39(H39), C35(H35), C45(H45), C33(H33),
  C10(H10), C18(H18), C15(H15), C42(H42), C40(H40), C9(H9), C36(H36), C17(H17),
 C34(H34), C49(H49), C16(H16), C48(H48)
;
_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 0.67008(2) 1.35653(2) 0.66053(2) 0.02585(4) Uani 1 1 d . . . . .
U2 U 0.65759(2) 1.56294(2) 0.71227(2) 0.02859(5) Uani 1 1 d . . . . .
U3 U 0.59210(2) 1.41454(2) 0.64354(2) 0.05789(8) Uani 1 1 d . . . . .
O23 O 0.42029(10) 1.1611(3) 0.5174(2) 0.0713(16) Uani 1 1 d . . . . .
O13 O 0.70737(8) 1.55921(19) 0.71949(12) 0.0333(7) Uani 1 1 d . . . . .
O14 O 0.68811(8) 1.68099(19) 0.76177(12) 0.0309(7) Uani 1 1 d . . . . .
O1 O 0.67586(9) 1.3001(2) 0.70559(12) 0.0366(8) Uani 1 1 d . . . . .
O10 O 0.65921(8) 1.24015(19) 0.61717(12) 0.0338(8) Uani 1 1 d . . . . .
O7 O 0.64441(8) 1.4532(2) 0.67186(14) 0.0422(9) Uani 1 1 d . . . . .
O12 O 0.71771(8) 1.43331(19) 0.71848(12) 0.0324(7) Uani 1 1 d . . . . .
O15 O 0.64117(8) 1.6501(2) 0.74983(13) 0.0409(9) Uani 1 1 d . . . . .
O3 O 0.67728(10) 1.5070(2) 0.76274(14) 0.0427(9) Uani 1 1 d . . . . .
O2 O 0.66682(9) 1.4102(2) 0.61646(12) 0.0407(9) Uani 1 1 d . . . . .
O8 O 0.61324(8) 1.3298(2) 0.61842(14) 0.0425(9) Uani 1 1 d . . . . .
O4 O 0.63995(9) 1.6252(2) 0.66380(13) 0.0473(10) Uani 1 1 d . . . . .
O16 O 0.72260(8) 1.3006(2) 0.68143(13) 0.0441(9) Uani 1 1 d . . . . .
H16A H 0.719027 1.274385 0.658424 0.066 Uiso 1 1 d R U . . .
H16B H 0.729537 1.265595 0.702674 0.066 Uiso 1 1 d R U . . .
O33 O 0.72566(9) 1.4509(2) 0.56349(12) 0.0394(8) Uani 1 1 d . . . . .
O29 O 0.63729(10) 1.7990(2) 0.31664(15) 0.0479(10) Uani 1 1 d . . . . .
O32 O 0.70095(10) 1.4345(2) 0.44320(14) 0.0482(10) Uani 1 1 d . . . . .
O11 O 0.61376(10) 1.2716(2) 0.54886(14) 0.0537(11) Uani 1 1 d . . . . .
O26 O 0.69813(8) 1.8430(2) 0.60521(13) 0.0389(8) Uani 1 1 d . . . . .
O30 O 0.70991(9) 1.9351(2) 0.34178(13) 0.0402(8) Uani 1 1 d . . . . .
N36 N 0.67031(10) 1.7332(2) 0.30224(15) 0.0322(9) Uani 1 1 d . . . . .
O5 O 0.60687(10) 1.3548(3) 0.69307(17) 0.0605(13) Uani 1 1 d . . . . .
O31 O 0.73316(9) 1.5257(2) 0.38029(13) 0.0420(9) Uani 1 1 d . . . . .
N30 N 0.70596(10) 1.7135(2) 0.62747(14) 0.0324(9) Uani 1 1 d . . . . .
N23 N 0.70847(10) 1.6247(2) 0.32703(14) 0.0311(9) Uani 1 1 d . . . . .
O9 O 0.60448(10) 1.5272(3) 0.6865(2) 0.0715(16) Uani 1 1 d . . . . .
O27 O 0.63377(10) 1.7306(2) 0.50388(14) 0.0486(10) Uani 1 1 d . . . . .
N26 N 0.65543(10) 1.4777(2) 0.43801(14) 0.0326(9) Uani 1 1 d . . . . .
N3 N 0.88681(9) 1.5828(2) 0.86251(14) 0.0339(9) Uani 1 1 d . . . . .
N29 N 0.74896(10) 1.7940(2) 0.66446(14) 0.0317(9) Uani 1 1 d . . . . .
O18 O 0.54909(9) 1.3115(3) 0.59808(19) 0.0719(16) Uani 1 1 d . . . . .
O21 O 0.56472(10) 0.9562(4) 0.39492(15) 0.0694(15) Uani 1 1 d . . . . .
N27 N 0.67029(10) 1.4854(2) 0.51407(14) 0.0347(9) Uani 1 1 d . . . . .
N2 N 0.77292(19) 0.7918(4) 0.4472(2) 0.0687(18) Uani 1 1 d . . . . .
N37 N 0.71402(10) 1.8167(2) 0.31532(15) 0.0324(9) Uani 1 1 d . . . . .
N19 N 0.42318(13) 1.2540(4) 0.3738(3) 0.086(3) Uani 1 1 d . . . . .
N28 N 0.69969(10) 1.5290(2) 0.58495(14) 0.0331(9) Uani 1 1 d . . . . .
N10 N 0.48072(14) 1.2916(4) 0.4142(3) 0.085(2) Uani 1 1 d . . . . .
N1 N 0.66218(10) 0.9086(2) 0.49577(14) 0.0336(9) Uani 1 1 d . . . . .
N9 N 0.48262(13) 1.3405(4) 0.4724(3) 0.089(3) Uani 1 1 d . . . . .
N20 N 0.42876(13) 1.2817(3) 0.4373(3) 0.078(2) Uani 1 1 d . . . . .
N21 N 0.44224(12) 1.2747(3) 0.5124(3) 0.078(2) Uani 1 1 d . . . . .
O28 O 0.60824(11) 1.7133(2) 0.38421(15) 0.0516(10) Uani 1 1 d . . . . .
C37 C 0.66566(11) 1.6955(3) 0.76710(16) 0.0295(10) Uani 1 1 d . . . . .
N35 N 0.63832(11) 1.6642(3) 0.31293(16) 0.0395(10) Uani 1 1 d . . . . .
N8 N 0.49413(13) 1.3440(4) 0.5467(3) 0.089(3) Uani 1 1 d . . . . .
N7 N 0.50991(12) 1.2842(4) 0.6102(3) 0.078(2) Uani 1 1 d . . . . .
O22 O 0.57891(10) 1.1394(3) 0.68357(18) 0.0685(14) Uani 1 1 d . . . . .
N31 N 0.66222(10) 1.6395(2) 0.56204(14) 0.0344(9) Uani 1 1 d . . . . .
N22 N 0.45402(13) 1.2416(4) 0.5794(3) 0.083(2) Uani 1 1 d . . . . .
N34 N 0.62106(11) 1.6097(3) 0.35649(15) 0.0368(10) Uani 1 1 d . . . . .
N15 N 0.52901(13) 1.1823(4) 0.6659(2) 0.075(2) Uani 1 1 d . . . . .
N6 N 0.72466(11) 1.7631(3) 1.11490(16) 0.0448(11) Uani 1 1 d . . . . .
N38 N 0.75694(10) 1.8983(2) 0.34871(14) 0.0328(9) Uani 1 1 d . . . . .
N32 N 0.63391(11) 1.5986(3) 0.49017(15) 0.0383(10) Uani 1 1 d . . . . .
O25 O 0.39179(10) 1.0656(3) 0.30255(16) 0.0593(12) Uani 1 1 d . . . . .
N5 N 0.68244(14) 1.9364(3) 0.91266(18) 0.0442(12) Uani 1 1 d . . . . .
N33 N 0.61791(11) 1.5882(3) 0.41377(16) 0.0396(10) Uani 1 1 d . . . . .
N24 N 0.67764(11) 1.5565(2) 0.34115(15) 0.0344(9) Uani 1 1 d . . . . .
C20 C 0.76267(10) 1.5224(3) 0.75313(15) 0.0246(9) Uani 1 1 d . . . . .
C23 C 0.82794(11) 1.5649(3) 0.79283(16) 0.0318(10) Uani 1 1 d . . . . .
N25 N 0.65712(11) 1.4966(3) 0.37932(15) 0.0380(10) Uani 1 1 d . . . . .
O24 O 0.39210(10) 1.1843(3) 0.3898(2) 0.0841(19) Uani 1 1 d . . . . .
O6 O 0.57329(10) 1.4719(3) 0.59242(19) 0.0817(19) Uani 1 1 d . . . . .
O17 O 0.54307(12) 1.4452(3) 0.6426(3) 0.105(3) Uani 1 1 d . . . . .
H17A H 0.530683 1.403777 0.634333 0.157 Uiso 1 1 d R U . . .
H17B H 0.530605 1.479369 0.621358 0.157 Uiso 1 1 d R U . . .
C95 C 0.67512(11) 1.6540(3) 0.29349(17) 0.0298(10) Uani 1 1 d . . . . .
H95 H 0.668038 1.647290 0.261663 0.036 Uiso 1 1 calc R U . . .
C89 C 0.73214(12) 1.6660(3) 0.66465(17) 0.0323(10) Uani 1 1 d . . . . .
H89 H 0.726313 1.648338 0.685166 0.039 Uiso 1 1 calc R U . . .
N14 N 0.52741(13) 0.8547(5) 0.3630(2) 0.080(2) Uani 1 1 d . . . . .
N13 N 0.50953(14) 0.9726(5) 0.3344(2) 0.083(2) Uani 1 1 d . . . . .
N16 N 0.45250(13) 0.9345(5) 0.3022(2) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.63672(12) 1.2258(3) 0.57498(18) 0.0346(11) Uani 1 1 d . . . . .
C97 C 0.77434(13) 1.9717(3) 0.36658(17) 0.0358(11) Uani 1 1 d . . . . .
H97A H 0.784168 1.985497 0.350658 0.043 Uiso 1 1 calc R U . . .
H97B H 0.758132 2.012924 0.359718 0.043 Uiso 1 1 calc R U . . .
C88 C 0.76248(11) 1.7218(3) 0.68977(17) 0.0299(10) Uani 1 1 d . . . . .
H88 H 0.771735 1.728641 0.722525 0.036 Uiso 1 1 calc R U . . .
C38 C 0.66767(12) 1.7660(3) 0.79231(16) 0.0312(10) Uani 1 1 d . . . . .
C98 C 0.70124(13) 1.4854(3) 0.55522(17) 0.0332(10) Uani 1 1 d . . . . .
C3 C 0.61388(12) 1.1260(3) 0.51259(18) 0.0363(11) Uani 1 1 d . . . . .
H3 H 0.596222 1.160960 0.492871 0.044 Uiso 1 1 calc R U . . .
C94 C 0.65360(13) 1.6052(3) 0.30236(17) 0.0331(10) Uani 1 1 d . . . . .
H94 H 0.636703 1.573160 0.275225 0.040 Uiso 1 1 calc R U . . .
C25 C 0.77540(11) 1.5918(3) 0.77805(15) 0.0274(9) Uani 1 1 d . . . . .
H25 H 0.761681 1.624641 0.781323 0.033 Uiso 1 1 calc R U . . .
C30 C 0.92981(12) 1.6358(3) 0.93338(19) 0.0397(12) Uani 1 1 d . . . . .
H30 H 0.942749 1.679762 0.950902 0.048 Uiso 1 1 calc R U . . .
C21 C 0.78286(11) 1.4744(3) 0.74857(16) 0.0300(10) Uani 1 1 d . . . . .
H21 H 0.774434 1.426651 0.732160 0.036 Uiso 1 1 calc R U . . .
C2 C 0.63847(11) 1.1477(3) 0.55734(16) 0.0294(10) Uani 1 1 d . . . . .
C100 C 0.67397(12) 1.4667(3) 0.42225(17) 0.0339(11) Uani 1 1 d . . . . .
C22 C 0.81548(11) 1.4964(3) 0.76815(17) 0.0345(11) Uani 1 1 d . . . . .
H22 H 0.829188 1.464196 0.764527 0.041 Uiso 1 1 calc R U . . .
C43 C 0.69496(13) 1.8151(3) 0.81384(19) 0.0365(11) Uani 1 1 d . . . . .
H43 H 0.712703 1.804652 0.811964 0.044 Uiso 1 1 calc R U . . .
C86 C 0.64746(13) 1.7384(3) 0.31101(18) 0.0372(11) Uani 1 1 d . . . . .
C51 C 0.69088(14) 1.7682(3) 1.03346(19) 0.0412(12) Uani 1 1 d . . . . .
H51 H 0.672931 1.747242 1.005093 0.049 Uiso 1 1 calc R U . . .
C4 C 0.61499(12) 1.0538(3) 0.49664(17) 0.0352(11) Uani 1 1 d . . . . .
H4 H 0.598499 1.040079 0.465718 0.042 Uiso 1 1 calc R U . . .
C14 C 0.72787(15) 0.8470(3) 0.46307(19) 0.0404(12) Uani 1 1 d . . . . .
C99 C 0.66186(14) 1.4359(3) 0.47675(18) 0.0384(12) Uani 1 1 d . . . . .
H99A H 0.641944 1.404985 0.466916 0.046 Uiso 1 1 calc R U . . .
H99B H 0.680290 1.398707 0.487605 0.046 Uiso 1 1 calc R U . . .
C28 C 0.91562(12) 1.5017(3) 0.92726(17) 0.0359(11) Uani 1 1 d . . . . .
H28 H 0.918529 1.451673 0.940461 0.043 Uiso 1 1 calc R U . . .
C7 C 0.66341(12) 1.0953(3) 0.58653(17) 0.0335(10) Uani 1 1 d . . . . .
H7 H 0.680100 1.109471 0.617293 0.040 Uiso 1 1 calc R U . . .
C8 C 0.63921(13) 0.9195(3) 0.5086(2) 0.0377(12) Uani 1 1 d . . . . .
H8A H 0.645042 0.881317 0.532691 0.045 Uiso 1 1 calc R U . . .
H8B H 0.616296 0.908039 0.481756 0.045 Uiso 1 1 calc R U . . .
C11 C 0.70473(13) 0.8722(3) 0.47310(18) 0.0357(11) Uani 1 1 d . . . . .
C52 C 0.70022(14) 1.7355(3) 1.0739(2) 0.0425(12) Uani 1 1 d . . . . .
H52 H 0.688573 1.690482 1.072545 0.051 Uiso 1 1 calc R U . . .
C27 C 0.89120(12) 1.5126(3) 0.88160(18) 0.0390(12) Uani 1 1 d . . . . .
H27 H 0.877338 1.470159 0.863442 0.047 Uiso 1 1 calc R U . . .
C80 C 0.71600(12) 1.7885(3) 0.62961(17) 0.0315(10) Uani 1 1 d . . . . .
C81 C 0.67146(12) 1.6907(3) 0.59903(19) 0.0374(11) Uani 1 1 d . . . . .
H81A H 0.666338 1.664461 0.618310 0.045 Uiso 1 1 calc R U . . .
H81B H 0.657664 1.738459 0.586327 0.045 Uiso 1 1 calc R U . . .
C13 C 0.69477(12) 0.9210(3) 0.52561(18) 0.0351(11) Uani 1 1 d . . . . .
H13 H 0.703290 0.941855 0.554770 0.042 Uiso 1 1 calc R U . . .
C96 C 0.72548(13) 1.8881(3) 0.33627(17) 0.0324(10) Uani 1 1 d . . . . .
C90 C 0.66672(12) 1.5561(3) 0.56672(17) 0.0333(10) Uani 1 1 d . . . . .
H90 H 0.658505 1.533178 0.583474 0.040 Uiso 1 1 calc R U . . .
C32 C 0.96506(12) 1.5506(3) 1.00221(18) 0.0367(11) Uani 1 1 d . . . . .
C6 C 0.66396(12) 1.0218(3) 0.57074(17) 0.0348(11) Uani 1 1 d . . . . .
H6 H 0.680807 0.985533 0.591020 0.042 Uiso 1 1 calc R U . . .
C47 C 0.69949(14) 1.8708(3) 0.99287(18) 0.0382(12) Uani 1 1 d . . . . .
C103 C 0.73376(12) 1.6320(3) 0.31989(18) 0.0333(11) Uani 1 1 d . . . . .
H10A H 0.750009 1.589085 0.336155 0.040 Uiso 1 1 calc R U . . .
H10B H 0.723346 1.626262 0.286979 0.040 Uiso 1 1 calc R U . . .
C53 C 0.74097(14) 1.8257(4) 1.1160(2) 0.0481(14) Uani 1 1 d . . . . .
H53 H 0.758162 1.846606 1.144895 0.058 Uiso 1 1 calc R U . . .
C46 C 0.66663(15) 1.8819(3) 0.9566(2) 0.0427(13) Uani 1 1 d . . . . .
H46 H 0.649506 1.866588 0.958919 0.051 Uiso 1 1 calc R U . . .
C85 C 0.61093(13) 1.6467(3) 0.3143(2) 0.0424(13) Uani 1 1 d . . . . .
H85A H 0.595296 1.611740 0.288552 0.051 Uiso 1 1 calc R U . . .
H85B H 0.599018 1.695790 0.310338 0.051 Uiso 1 1 calc R U . . .
C84 C 0.61505(12) 1.6447(3) 0.38479(19) 0.0385(12) Uani 1 1 d . . . . .
C31 C 0.90533(12) 1.6444(3) 0.88810(18) 0.0377(12) Uani 1 1 d . . . . .
H31 H 0.901250 1.694360 0.874358 0.045 Uiso 1 1 calc R U . . .
C50 C 0.70839(13) 1.8330(3) 1.03516(18) 0.0380(11) Uani 1 1 d . . . . .
C102 C 0.70909(13) 1.5646(3) 0.35245(17) 0.0332(10) Uani 1 1 d . . . . .
C24 C 0.80800(11) 1.6126(3) 0.79798(16) 0.0315(10) Uani 1 1 d . . . . .
H24 H 0.816729 1.659555 0.815171 0.038 Uiso 1 1 calc R U . . .
C41 C 0.67009(16) 1.8968(3) 0.83950(19) 0.0413(13) Uani 1 1 d . . . . .
C87 C 0.67888(12) 1.7991(3) 0.28673(18) 0.0329(10) Uani 1 1 d . . . . .
H87A H 0.666628 1.845595 0.285528 0.040 Uiso 1 1 calc R U . . .
H87B H 0.671622 1.788582 0.255387 0.040 Uiso 1 1 calc R U . . .
C91 C 0.64596(13) 1.5267(3) 0.51614(18) 0.0362(11) Uani 1 1 d . . . . .
H91 H 0.627367 1.491724 0.508636 0.043 Uiso 1 1 calc R U . . .
C29 C 0.93615(11) 1.5633(3) 0.95439(18) 0.0355(11) Uani 1 1 d . . . . .
C12 C 0.71626(12) 0.9043(3) 0.51502(18) 0.0370(11) Uani 1 1 d . . . . .
H12 H 0.739254 0.914892 0.536645 0.044 Uiso 1 1 calc R U . . .
C54 C 0.73437(14) 1.8616(4) 1.0779(2) 0.0468(14) Uani 1 1 d . . . . .
H54 H 0.747183 1.905013 1.080433 0.056 Uiso 1 1 calc R U . . .
C92 C 0.62328(12) 1.5113(3) 0.40320(17) 0.0343(11) Uani 1 1 d . . . . .
H92 H 0.604838 1.474828 0.394753 0.041 Uiso 1 1 calc R U . . .
C39 C 0.64127(13) 1.7838(4) 0.7939(2) 0.0452(14) Uani 1 1 d . . . . .
H39 H 0.622336 1.750751 0.779033 0.054 Uiso 1 1 calc R U . . .
C35 C 1.02014(14) 1.5811(4) 1.0672(2) 0.0558(16) Uani 1 1 d . . . . .
H35 H 1.038815 1.614822 1.080881 0.067 Uiso 1 1 calc R U . . .
C45 C 0.65880(16) 1.9153(4) 0.9169(2) 0.0481(14) Uani 1 1 d . . . . .
H45 H 0.636181 1.923370 0.892152 0.058 Uiso 1 1 calc R U . . .
O20 O 0.53743(11) 1.1580(4) 0.40076(19) 0.0865(19) Uani 1 1 d . . . . .
C33 C 0.96619(14) 1.4884(4) 1.02717(19) 0.0471(14) Uani 1 1 d . . . . .
H33 H 0.947709 1.454378 1.014690 0.057 Uiso 1 1 calc R U . . .
C26 C 0.86297(11) 1.5913(3) 0.81208(18) 0.0395(12) Uani 1 1 d . . . . .
H26A H 0.871085 1.560272 0.797680 0.047 Uiso 1 1 calc R U . . .
H26B H 0.862331 1.646819 0.803937 0.047 Uiso 1 1 calc R U . . .
C10 C 0.67074(16) 0.8619(4) 0.4422(2) 0.0578(18) Uani 1 1 d . . . . .
H10 H 0.661575 0.842160 0.412609 0.069 Uiso 1 1 calc R U . . .
C18 C 0.75979(17) 0.8766(4) 0.4869(3) 0.0547(16) Uani 1 1 d . . . . .
H18 H 0.767049 0.916747 0.508925 0.066 Uiso 1 1 calc R U . . .
C83 C 0.60748(14) 1.6019(4) 0.44241(19) 0.0448(14) Uani 1 1 d . . . . .
H83A H 0.596863 1.653957 0.435142 0.054 Uiso 1 1 calc R U . . .
H83B H 0.590573 1.562375 0.435229 0.054 Uiso 1 1 calc R U . . .
C101 C 0.66785(14) 1.4854(3) 0.35095(19) 0.0383(12) Uani 1 1 d . . . . .
H10C H 0.686794 1.448596 0.366270 0.046 Uiso 1 1 calc R U . . .
H10D H 0.649576 1.461172 0.321894 0.046 Uiso 1 1 calc R U . . .
C82 C 0.64274(12) 1.6638(3) 0.51748(18) 0.0368(11) Uani 1 1 d . . . . .
C55 C 0.52012(14) 1.3128(4) 0.5863(3) 0.075(3) Uani 1 1 d . . . . .
C15 C 0.71902(17) 0.7911(4) 0.4300(2) 0.0517(15) Uani 1 1 d . . . . .
H15 H 0.697183 0.770253 0.411815 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6726(2) 1.9658(3) 0.8674(2) 0.0553(17) Uani 1 1 d . . . . .
H44A H 0.689441 2.003285 0.872090 0.066 Uiso 1 1 calc R U . . .
H44B H 0.651033 1.993130 0.851205 0.066 Uiso 1 1 calc R U . . .
C93 C 0.62482(12) 1.5251(3) 0.36278(18) 0.0350(11) Uani 1 1 d . . . . .
H93 H 0.606793 1.496518 0.334840 0.042 Uiso 1 1 calc R U . . .
C42 C 0.69651(16) 1.8793(3) 0.8380(2) 0.0439(13) Uani 1 1 d . . . . .
H42 H 0.715684 1.911549 0.853711 0.053 Uiso 1 1 calc R U . . .
C75 C 0.41487(15) 1.0976(5) 0.3063(2) 0.0625(19) Uani 1 1 d . . . . .
O19 O 0.53172(11) 1.3073(4) 0.4840(2) 0.100(2) Uani 1 1 d . . . . .
N4 N 1.02194(12) 1.5212(4) 1.09114(17) 0.0599(15) Uani 1 1 d . . . . .
C40 C 0.64246(15) 1.8488(4) 0.8170(2) 0.0486(14) Uani 1 1 d . . . . .
H40 H 0.624190 1.860899 0.817452 0.058 Uiso 1 1 calc R U . . .
C9 C 0.65015(15) 0.8804(4) 0.4543(2) 0.0580(18) Uani 1 1 d . . . . .
H9 H 0.626917 0.872966 0.432727 0.070 Uiso 1 1 calc R U . . .
C36 C 0.99291(13) 1.5982(4) 1.0235(2) 0.0476(14) Uani 1 1 d . . . . .
H36 H 0.993225 1.642403 1.007973 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7810(2) 0.8460(4) 0.4777(3) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.802968 0.865899 0.494813 0.081 Uiso 1 1 calc R U . . .
C78 C 0.55459(15) 1.1298(5) 0.6826(2) 0.067(2) Uani 1 1 d . . . . .
C34 C 0.99509(16) 1.4765(5) 1.0712(2) 0.0589(18) Uani 1 1 d . . . . .
H34 H 0.995558 1.433397 1.087939 0.071 Uiso 1 1 calc R U . . .
C49 C 0.71476(17) 1.9265(4) 0.9477(2) 0.0536(16) Uani 1 1 d . . . . .
H49 H 0.731335 1.941748 0.944247 0.064 Uiso 1 1 calc R U . . .
C73 C 0.41249(15) 1.2350(4) 0.3990(3) 0.083(3) Uani 1 1 d . . . . .
C16 C 0.7424(2) 0.7660(4) 0.4240(2) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.735764 0.727410 0.401418 0.077 Uiso 1 1 calc R U . . .
C63 C 0.46355(16) 1.3369(4) 0.5425(4) 0.095(4) Uani 1 1 d . . . . .
H63 H 0.451510 1.387887 0.534673 0.114 Uiso 1 1 calc R U . . .
C71 C 0.43706(14) 1.2193(4) 0.5341(3) 0.072(2) Uani 1 1 d . . . . .
C74 C 0.40665(16) 1.2270(5) 0.3265(3) 0.095(3) Uani 1 1 d . . . . .
H74A H 0.385195 1.202607 0.315429 0.114 Uiso 1 1 calc R U . . .
H74B H 0.401876 1.272954 0.306915 0.114 Uiso 1 1 calc R U . . .
C48 C 0.72396(16) 1.8950(4) 0.9880(2) 0.0523(16) Uani 1 1 d . . . . .
H48 H 0.746780 1.889536 1.012569 0.063 Uiso 1 1 calc R U . . .
C61 C 0.53672(15) 0.9296(5) 0.3674(2) 0.064(2) Uani 1 1 d . . . . .
C64 C 0.44778(17) 1.3425(4) 0.4355(4) 0.094(4) Uani 1 1 d . . . . .
H64 H 0.437887 1.395543 0.431158 0.112 Uiso 1 1 calc R U . . .
C79 C 0.53292(16) 1.2613(5) 0.6574(3) 0.095(4) Uani 1 1 d . . . . .
H79A H 0.555827 1.268577 0.667009 0.113 Uiso 1 1 calc R U . . .
H79B H 0.529920 1.296332 0.676269 0.113 Uiso 1 1 calc R U . . .
C77 C 0.42762(16) 0.9919(7) 0.2739(2) 0.087(3) Uani 1 1 d . . . . .
H77A H 0.425785 0.997528 0.245503 0.105 Uiso 1 1 calc R U . . .
H77B H 0.405993 0.972658 0.265354 0.105 Uiso 1 1 calc R U . . .
C65 C 0.44697(16) 1.3172(4) 0.3947(4) 0.098(4) Uani 1 1 d . . . . .
H65 H 0.440169 1.361336 0.372845 0.118 Uiso 1 1 calc R U . . .
C68 C 0.48156(17) 0.9215(8) 0.3036(3) 0.095(4) Uani 1 1 d . . . . .
H68 H 0.475702 0.923760 0.272199 0.114 Uiso 1 1 calc R U . . .
C59 C 0.50772(18) 1.1563(6) 0.3694(3) 0.080(3) Uani 1 1 d . . . . .
C70 C 0.44921(17) 1.2049(6) 0.6105(4) 0.095(4) Uani 1 1 d . . . . .
H70A H 0.450746 1.245158 0.631152 0.114 Uiso 1 1 calc R U . . .
H70B H 0.426632 1.182227 0.592978 0.114 Uiso 1 1 calc R U . . .
C57 C 0.50132(18) 1.3128(5) 0.4594(4) 0.090(3) Uani 1 1 d . . . . .
C69 C 0.49381(17) 0.8408(7) 0.3239(3) 0.093(4) Uani 1 1 d . . . . .
H69 H 0.492878 0.804021 0.301870 0.112 Uiso 1 1 calc R U . . .
C72 C 0.41702(15) 1.2888(4) 0.4647(3) 0.090(3) Uani 1 1 d . . . . .
H72A H 0.398672 1.251151 0.453447 0.109 Uiso 1 1 calc R U . . .
H72B H 0.407970 1.342011 0.460840 0.109 Uiso 1 1 calc R U . . .
C56 C 0.49653(17) 1.3835(5) 0.5147(4) 0.104(4) Uani 1 1 d . . . . .
H56A H 0.520199 1.394463 0.529031 0.125 Uiso 1 1 calc R U . . .
H56B H 0.484951 1.434340 0.507326 0.125 Uiso 1 1 calc R U . . .
C62 C 0.47553(16) 1.3074(5) 0.5896(4) 0.094(4) Uani 1 1 d . . . . .
H62 H 0.474061 1.348468 0.607807 0.113 Uiso 1 1 calc R U . . .
C60 C 0.51097(19) 1.0543(7) 0.3259(3) 0.098(4) Uani 1 1 d . . . . .
H60A H 0.534443 1.071303 0.345231 0.117 Uiso 1 1 calc R U . . .
H60B H 0.502461 1.060720 0.293686 0.117 Uiso 1 1 calc R U . . .
C67 C 0.45753(17) 1.1254(7) 0.3001(3) 0.096(4) Uani 1 1 d . . . . .
H67 H 0.453264 1.137573 0.270250 0.115 Uiso 1 1 calc R U . . .
N12 N 0.49230(14) 1.1043(5) 0.3347(2) 0.084(2) Uani 1 1 d . . . . .
N17 N 0.43395(13) 1.0672(5) 0.2947(2) 0.0695(18) Uani 1 1 d . . . . .
N18 N 0.42567(13) 1.1728(4) 0.3217(2) 0.0736(19) Uani 1 1 d . . . . .
N11 N 0.48430(15) 1.2063(5) 0.3633(3) 0.088(2) Uani 1 1 d . . . . .
C66 C 0.45203(19) 1.1970(6) 0.3197(3) 0.090(3) Uani 1 1 d . . . . .
H66 H 0.445781 1.244017 0.299858 0.108 Uiso 1 1 calc R U . . .
C58 C 0.49332(19) 1.2801(6) 0.3879(4) 0.107(4) Uani 1 1 d . . . . .
H58A H 0.517819 1.283742 0.408693 0.129 Uiso 1 1 calc R U . . .
H58B H 0.485179 1.323325 0.365602 0.129 Uiso 1 1 calc R U . . .
C5 C 0.64012(12) 1.0009(3) 0.52558(17) 0.0322(10) Uani 1 1 d . . . . .
C19 C 0.72733(11) 1.5025(2) 0.72842(13) 0.0272(10) 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
O1 U1 U3 82.76(12) . . ?
O1 U1 O10 90.51(14) . . ?
O1 U1 O7 91.35(16) . . ?
O1 U1 O12 87.31(14) . . ?
O1 U1 O8 88.03(16) . . ?
O1 U1 O16 87.01(15) . . ?
O10 U1 U3 108.02(8) . . ?
O10 U1 O12 138.09(11) . . ?
O10 U1 O16 70.24(12) . . ?
O7 U1 U3 35.28(8) . . ?
O7 U1 O10 142.35(11) . . ?
O7 U1 O12 79.56(11) . . ?
O7 U1 O8 70.24(12) . . ?
O7 U1 O16 147.41(12) . . ?
O12 U1 U3 113.17(8) . . ?
O12 U1 O16 67.85(12) . . ?
O2 U1 U3 101.08(12) . . ?
O2 U1 O1 176.15(17) . . ?
O2 U1 O10 88.15(15) . . ?
O2 U1 O7 91.91(17) . . ?
O2 U1 O12 91.28(14) . . ?
O2 U1 O8 95.00(16) . . ?
O2 U1 O16 89.14(16) . . ?
O8 U1 U3 36.13(9) . . ?
O8 U1 O10 72.25(12) . . ?
O8 U1 O12 149.30(12) . . ?
O8 U1 O16 142.09(12) . . ?
O16 U1 U3 169.63(10) . . ?
O13 U2 U3 120.79(8) . . ?
O13 U2 O14 77.94(11) . . ?
O13 U2 O15 129.51(11) . . ?
O13 U2 C37 104.05(13) . . ?
O14 U2 U3 161.25(7) . . ?
O14 U2 C37 26.18(12) . . ?
O7 U2 U3 35.05(8) . . ?
O7 U2 O13 85.85(12) . . ?
O7 U2 O14 163.67(11) . . ?
O7 U2 O15 143.90(12) . . ?
O7 U2 O9 72.18(13) . . ?
O7 U2 C37 169.35(14) . . ?
O15 U2 U3 109.53(8) . . ?
O15 U2 O14 51.88(11) . . ?
O15 U2 C37 25.71(12) . . ?
O3 U2 U3 93.18(13) . . ?
O3 U2 O13 88.41(15) . . ?
O3 U2 O14 87.80(15) . . ?
O3 U2 O7 89.81(17) . . ?
O3 U2 O15 84.90(16) . . ?
O3 U2 O4 175.64(19) . . ?
O3 U2 O9 94.2(2) . . ?
O3 U2 C37 86.60(16) . . ?
O4 U2 U3 91.17(13) . . ?
O4 U2 O13 89.62(16) . . ?
O4 U2 O14 87.99(15) . . ?
O4 U2 O7 93.92(16) . . ?
O4 U2 O15 93.37(16) . . ?
O4 U2 O9 89.1(2) . . ?
O4 U2 C37 90.11(15) . . ?
O9 U2 U3 37.15(10) . . ?
O9 U2 O13 157.84(13) . . ?
O9 U2 O14 124.10(12) . . ?
O9 U2 O15 72.65(13) . . ?
O9 U2 C37 98.07(14) . . ?
C37 U2 U3 135.14(9) . . ?
U2 U3 U1 69.417(6) . . ?
O7 U3 U1 35.42(8) . . ?
O7 U3 U2 34.30(8) . . ?
O7 U3 O8 71.37(12) . . ?
O7 U3 O9 71.32(13) . . ?
O7 U3 O18 144.44(13) . . ?
O7 U3 O17 143.82(14) . . ?
O8 U3 U1 37.14(8) . . ?
O8 U3 U2 105.64(8) . . ?
O8 U3 O9 142.67(13) . . ?
O8 U3 O18 73.16(13) . . ?
O8 U3 O17 144.80(14) . . ?
O5 U3 U1 85.35(13) . . ?
O5 U3 U2 92.27(13) . . ?
O5 U3 O7 92.02(17) . . ?
O5 U3 O8 91.84(17) . . ?
O5 U3 O9 90.4(2) . . ?
O5 U3 O18 86.75(19) . . ?
O5 U3 O17 86.8(2) . . ?
O9 U3 U1 106.11(9) . . ?
O9 U3 U2 37.04(9) . . ?
O9 U3 O18 144.16(14) . . ?
O9 U3 O17 72.53(14) . . ?
O18 U3 U1 109.23(10) . . ?
O18 U3 U2 178.41(10) . . ?
O6 U3 U1 99.66(18) . . ?
O6 U3 U2 92.03(14) . . ?
O6 U3 O7 93.6(2) . . ?
O6 U3 O8 90.6(2) . . ?
O6 U3 O5 174.3(2) . . ?
O6 U3 O9 90.8(2) . . ?
O6 U3 O18 89.0(2) . . ?
O6 U3 O17 88.2(3) . . ?
O17 U3 U1 172.07(19) . . ?
O17 U3 U2 109.57(11) . . ?
O17 U3 O18 71.65(15) . . ?
C19 O13 U2 131.5(3) . . ?
C37 O14 U2 92.9(3) . . ?
C1 O10 U1 130.2(3) . . ?
U2 O7 U1 138.88(15) . . ?
U2 O7 U3 110.66(14) . . ?
U3 O7 U1 109.31(13) . . ?
C19 O12 U1 140.9(3) . . ?
C37 O15 U2 95.8(3) . . ?
U3 O8 U1 106.72(14) . . ?
U1 O16 H16A 109.5 . . ?
U1 O16 H16B 109.2 . . ?
H16A O16 H16B 104.4 . . ?
C86 N36 C95 112.8(4) . . ?
C86 N36 C87 122.2(4) . . ?
C87 N36 C95 121.3(4) . . ?
C80 N30 C89 112.1(4) . . ?
C80 N30 C81 122.6(4) . . ?
C81 N30 C89 123.5(4) . . ?
C103 N23 C95 120.9(4) . . ?
C102 N23 C95 112.2(4) . . ?
C102 N23 C103 121.2(4) . . ?
U2 O9 U3 105.82(16) . . ?
C100 N26 C99 122.3(4) . . ?
C100 N26 C92 111.5(4) . . ?
C99 N26 C92 122.6(4) . . ?
C27 N3 C31 120.5(4) . . ?
C27 N3 C26 119.5(4) . . ?
C31 N3 C26 119.7(4) . . ?
C80 N29 C88 112.6(4) . . ?
C80 N29 C103 122.6(4) . 7_686 ?
C103 N29 C88 123.5(4) 7_686 . ?
C55 O18 U3 125.7(4) . . ?
C98 N27 C99 122.6(4) . . ?
C98 N27 C91 112.4(4) . . ?
C99 N27 C91 123.7(4) . . ?
C16 N2 C17 115.9(6) . . ?
C96 N37 C88 111.8(4) . 7_686 ?
C96 N37 C87 120.8(4) . . ?
C87 N37 C88 123.0(4) . 7_686 ?
C73 N19 C74 123.3(6) . . ?
C73 N19 C65 111.0(9) . . ?
C65 N19 C74 124.1(9) . . ?
C98 N28 C97 122.5(4) . 7_686 ?
C98 N28 C90 113.8(4) . . ?
C90 N28 C97 121.1(4) . 7_686 ?
C57 N10 C65 109.3(9) . . ?
C57 N10 C58 121.4(7) . . ?
C58 N10 C65 123.8(9) . . ?
C13 N1 C8 121.5(4) . . ?
C13 N1 C9 119.1(5) . . ?
C9 N1 C8 119.2(4) . . ?
C64 N9 C56 121.8(7) . . ?
C57 N9 C64 112.8(9) . . ?
C57 N9 C56 123.3(6) . . ?
C73 N20 C64 112.3(9) . . ?
C73 N20 C72 121.0(7) . . ?
C72 N20 C64 121.9(8) . . ?
C71 N21 C63 112.5(8) . . ?
C71 N21 C72 119.2(6) . . ?
C72 N21 C63 121.2(7) . . ?
O14 C37 U2 60.9(2) . . ?
O14 C37 C38 120.9(4) . . ?
O15 C37 U2 58.5(2) . . ?
O15 C37 O14 119.3(4) . . ?
O15 C37 C38 119.8(4) . . ?
C38 C37 U2 176.0(3) . . ?
C86 N35 C94 112.7(4) . . ?
C86 N35 C85 123.6(4) . . ?
C85 N35 C94 122.2(5) . . ?
C55 N8 C63 111.2(9) . . ?
C55 N8 C56 124.8(7) . . ?
C56 N8 C63 123.9(8) . . ?
C55 N7 C79 122.1(6) . . ?
C55 N7 C62 110.9(8) . . ?
C79 N7 C62 123.0(8) . . ?
C81 N31 C90 123.6(4) . . ?
C82 N31 C81 122.3(4) . . ?
C82 N31 C90 113.1(4) . . ?
C71 N22 C70 123.3(6) . . ?
C71 N22 C62 110.9(9) . . ?
C70 N22 C62 125.8(8) . . ?
C85 N34 C93 122.0(5) . . ?
C84 N34 C85 121.0(4) . . ?
C84 N34 C93 112.2(4) . . ?
C78 N15 C79 120.1(6) . . ?
C78 N15 C69 112.3(8) . 5_676 ?
C79 N15 C69 123.0(7) . 5_676 ?
C53 N6 C52 117.0(5) . . ?
C89 N38 C97 124.6(4) 7_686 . ?
C96 N38 C89 112.9(4) . 7_686 ?
C96 N38 C97 121.8(4) . . ?
C83 N32 C91 123.7(5) . . ?
C82 N32 C91 112.5(4) . . ?
C82 N32 C83 120.9(4) . . ?
C45 N5 C44 119.1(6) . . ?
C45 N5 C49 120.3(5) . . ?
C49 N5 C44 120.4(5) . . ?
C84 N33 C92 112.7(4) . . ?
C84 N33 C83 121.9(5) . . ?
C92 N33 C83 123.3(5) . . ?
C102 N24 C94 111.8(4) . . ?
C102 N24 C101 120.7(4) . . ?
C101 N24 C94 121.2(4) . . ?
C25 C20 C19 120.8(4) . . ?
C21 C20 C25 119.8(4) . . ?
C21 C20 C19 119.2(4) . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 C26 120.1(5) . . ?
C24 C23 C26 119.4(5) . . ?
C100 N25 C101 122.5(4) . . ?
C100 N25 C93 112.5(4) . . ?
C93 N25 C101 123.8(4) . . ?
U3 O17 H17A 109.2 . . ?
U3 O17 H17B 109.3 . . ?
H17A O17 H17B 104.5 . . ?
N36 C95 N23 113.4(4) . . ?
N36 C95 H95 112.0 . . ?
N36 C95 C94 103.3(4) . . ?
N23 C95 H95 112.0 . . ?
N23 C95 C94 103.6(4) . . ?
C94 C95 H95 112.0 . . ?
N30 C89 H89 111.4 . . ?
N30 C89 C88 103.4(4) . . ?
N38 C89 N30 115.2(4) 7_686 . ?
N38 C89 H89 111.4 7_686 . ?
N38 C89 C88 103.5(4) 7_686 . ?
C88 C89 H89 111.4 . . ?
C61 N14 C70 121.3(6) . 5_676 ?
C61 N14 C69 113.3(8) . . ?
C70 N14 C69 124.3(8) 5_676 . ?
C61 N13 C68 110.7(9) . . ?
C61 N13 C60 123.7(7) . . ?
C60 N13 C68 124.3(8) . . ?
C78 N16 C77 121.1(6) 5_676 . ?
C78 N16 C68 111.3(8) 5_676 . ?
C77 N16 C68 123.8(8) . . ?
O10 C1 C2 116.7(4) . . ?
O11 C1 O10 123.6(5) . . ?
O11 C1 C2 119.6(5) . . ?
N28 C97 N38 114.1(4) 7_686 . ?
N28 C97 H97A 108.7 7_686 . ?
N28 C97 H97B 108.7 7_686 . ?
N38 C97 H97A 108.7 . . ?
N38 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
N29 C88 N37 114.3(4) . 7_686 ?
N29 C88 C89 103.1(4) . . ?
N29 C88 H88 111.8 . . ?
N37 C88 C89 103.3(4) 7_686 . ?
N37 C88 H88 111.8 7_686 . ?
C89 C88 H88 111.8 . . ?
C43 C38 C37 121.6(4) . . ?
C43 C38 C39 119.1(5) . . ?
C39 C38 C37 119.3(4) . . ?
O33 C98 N27 125.6(5) . . ?
O33 C98 N28 126.4(5) . . ?
N28 C98 N27 108.0(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(5) . . ?
N35 C94 N24 113.6(4) . . ?
N35 C94 C95 103.1(4) . . ?
N35 C94 H94 112.0 . . ?
N24 C94 C95 103.6(4) . . ?
N24 C94 H94 112.0 . . ?
C95 C94 H94 112.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 C1 120.0(4) . . ?
C7 C2 C3 119.7(4) . . ?
O32 C100 N26 125.3(5) . . ?
O32 C100 N25 126.0(5) . . ?
N25 C100 N26 108.8(4) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.3(5) . . ?
C42 C43 H43 119.8 . . ?
O29 C86 N36 125.9(5) . . ?
O29 C86 N35 126.2(5) . . ?
N35 C86 N36 107.9(4) . . ?
C52 C51 H51 120.8 . . ?
C52 C51 C50 118.3(5) . . ?
C50 C51 H51 120.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C18 C14 C11 121.6(5) . . ?
C18 C14 C15 116.7(5) . . ?
C15 C14 C11 121.7(5) . . ?
N26 C99 H99A 108.8 . . ?
N26 C99 H99B 108.8 . . ?
N27 C99 N26 114.0(4) . . ?
N27 C99 H99A 108.8 . . ?
N27 C99 H99B 108.8 . . ?
H99A C99 H99B 107.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 113.8(4) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
C12 C11 C14 121.1(5) . . ?
C10 C11 C14 122.0(5) . . ?
C10 C11 C12 116.8(5) . . ?
N6 C52 C51 124.0(5) . . ?
N6 C52 H52 118.0 . . ?
C51 C52 H52 118.0 . . ?
N3 C27 C28 120.4(5) . . ?
N3 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O26 C80 N30 125.9(5) . . ?
O26 C80 N29 125.4(5) . . ?
N29 C80 N30 108.7(4) . . ?
N30 C81 H81A 108.6 . . ?
N30 C81 H81B 108.6 . . ?
N31 C81 N30 114.7(4) . . ?
N31 C81 H81A 108.6 . . ?
N31 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
N1 C13 H13 119.3 . . ?
N1 C13 C12 121.5(5) . . ?
C12 C13 H13 119.3 . . ?
O30 C96 N37 125.6(5) . . ?
O30 C96 N38 126.1(5) . . ?
N38 C96 N37 108.3(4) . . ?
N28 C90 H90 111.6 . . ?
N28 C90 C91 102.4(4) . . ?
N31 C90 N28 115.4(4) . . ?
N31 C90 H90 111.7 . . ?
N31 C90 C91 103.3(4) . . ?
C91 C90 H90 111.6 . . ?
C33 C32 C29 121.3(5) . . ?
C33 C32 C36 116.8(5) . . ?
C36 C32 C29 121.8(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C46 C47 C50 120.6(5) . . ?
C46 C47 C48 118.1(5) . . ?
C48 C47 C50 121.3(5) . . ?
N23 C103 H10A 109.0 . . ?
N23 C103 H10B 109.0 . . ?
N29 C103 N23 112.9(4) 7_686 . ?
N29 C103 H10A 109.0 7_686 . ?
N29 C103 H10B 109.0 7_686 . ?
H10A C103 H10B 107.8 . . ?
N6 C53 H53 118.1 . . ?
N6 C53 C54 123.9(5) . . ?
C54 C53 H53 118.1 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.7(5) . . ?
C45 C46 H46 120.1 . . ?
N35 C85 N34 113.1(4) . . ?
N35 C85 H85A 109.0 . . ?
N35 C85 H85B 109.0 . . ?
N34 C85 H85A 109.0 . . ?
N34 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
O28 C84 N34 126.2(5) . . ?
O28 C84 N33 126.1(5) . . ?
N34 C84 N33 107.7(4) . . ?
N3 C31 C30 120.7(5) . . ?
N3 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C51 C50 C47 120.8(5) . . ?
C51 C50 C54 118.2(5) . . ?
C54 C50 C47 121.0(5) . . ?
O31 C102 N23 125.9(5) . . ?
O31 C102 N24 125.9(5) . . ?
N23 C102 N24 108.1(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C42 C41 C44 119.6(6) . . ?
C40 C41 C44 121.0(5) . . ?
C40 C41 C42 119.4(5) . . ?
N36 C87 N37 113.6(4) . . ?
N36 C87 H87A 108.8 . . ?
N36 C87 H87B 108.8 . . ?
N37 C87 H87A 108.8 . . ?
N37 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
N27 C91 C90 103.2(4) . . ?
N27 C91 H91 111.8 . . ?
N32 C91 N27 114.5(4) . . ?
N32 C91 C90 103.0(4) . . ?
N32 C91 H91 111.8 . . ?
C90 C91 H91 111.8 . . ?
C30 C29 C32 121.6(5) . . ?
C28 C29 C30 116.9(5) . . ?
C28 C29 C32 121.3(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C53 C54 C50 118.6(5) . . ?
C53 C54 H54 120.7 . . ?
C50 C54 H54 120.7 . . ?
N26 C92 H92 111.4 . . ?
N26 C92 C93 103.6(4) . . ?
N33 C92 N26 114.5(4) . . ?
N33 C92 H92 111.4 . . ?
N33 C92 C93 103.9(4) . . ?
C93 C92 H92 111.4 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
N4 C35 H35 117.9 . . ?
N4 C35 C36 124.3(6) . . ?
C36 C35 H35 117.9 . . ?
N5 C45 C46 121.2(6) . . ?
N5 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(6) . . ?
C34 C33 H33 120.7 . . ?
N3 C26 C23 113.5(4) . . ?
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 119.9 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C14 C18 H18 120.8 . . ?
C14 C18 C17 118.3(7) . . ?
C17 C18 H18 120.8 . . ?
N32 C83 N33 113.9(4) . . ?
N32 C83 H83A 108.8 . . ?
N32 C83 H83B 108.8 . . ?
N33 C83 H83A 108.8 . . ?
N33 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
N24 C101 N25 113.5(4) . . ?
N24 C101 H10C 108.9 . . ?
N24 C101 H10D 108.9 . . ?
N25 C101 H10C 108.9 . . ?
N25 C101 H10D 108.9 . . ?
H10C C101 H10D 107.7 . . ?
O27 C82 N31 126.6(5) . . ?
O27 C82 N32 125.5(5) . . ?
N31 C82 N32 107.9(4) . . ?
O18 C55 N8 123.9(9) . . ?
O18 C55 N7 126.1(8) . . ?
N7 C55 N8 110.1(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.4 . . ?
N5 C44 C41 108.7(4) . . ?
N5 C44 H44A 110.0 . . ?
N5 C44 H44B 110.0 . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
H44A C44 H44B 108.3 . . ?
N34 C93 C92 103.2(4) . . ?
N34 C93 H93 111.8 . . ?
N25 C93 N34 114.2(4) . . ?
N25 C93 C92 103.5(4) . . ?
N25 C93 H93 111.8 . . ?
C92 C93 H93 111.8 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
O25 C75 N17 126.5(8) . . ?
O25 C75 N18 125.7(8) . . ?
N17 C75 N18 107.8(6) . . ?
C35 N4 C34 116.0(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
N1 C9 C10 121.6(6) . . ?
N1 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C32 C36 H36 120.1 . . ?
C35 C36 C32 119.7(6) . . ?
C35 C36 H36 120.1 . . ?
N2 C17 C18 125.1(7) . . ?
N2 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
O22 C78 N15 125.7(9) . . ?
O22 C78 N16 126.6(8) . 5_676 ?
N16 C78 N15 107.7(6) 5_676 . ?
C33 C34 H34 117.7 . . ?
N4 C34 C33 124.6(6) . . ?
N4 C34 H34 117.7 . . ?
N5 C49 H49 119.5 . . ?
N5 C49 C48 121.1(5) . . ?
C48 C49 H49 119.5 . . ?
N19 C73 N20 108.5(7) . . ?
O24 C73 N19 126.1(9) . . ?
O24 C73 N20 125.5(10) . . ?
N2 C16 C15 124.7(7) . . ?
N2 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N21 C63 N8 113.4(7) . . ?
N21 C63 H63 112.1 . . ?
N21 C63 C62 103.3(8) . . ?
N8 C63 H63 112.1 . . ?
N8 C63 C62 103.1(7) . . ?
C62 C63 H63 112.1 . . ?
O23 C71 N21 126.7(9) . . ?
O23 C71 N22 125.3(9) . . ?
N21 C71 N22 108.0(6) . . ?
N19 C74 H74A 108.9 . . ?
N19 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
N18 C74 N19 113.5(6) . . ?
N18 C74 H74A 108.9 . . ?
N18 C74 H74B 108.9 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(6) . . ?
C49 C48 H48 120.2 . . ?
O21 C61 N14 126.8(8) . . ?
O21 C61 N13 124.9(9) . . ?
N14 C61 N13 108.2(6) . . ?
N9 C64 N20 114.1(7) . . ?
N9 C64 H64 112.4 . . ?
N9 C64 C65 102.6(8) . . ?
N20 C64 H64 112.4 . . ?
N20 C64 C65 101.9(7) . . ?
C65 C64 H64 112.4 . . ?
N7 C79 H79A 108.8 . . ?
N7 C79 H79B 108.8 . . ?
N15 C79 N7 113.6(5) . . ?
N15 C79 H79A 108.8 . . ?
N15 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
N16 C77 H77A 108.7 . . ?
N16 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
N17 C77 N16 114.3(6) . . ?
N17 C77 H77A 108.7 . . ?
N17 C77 H77B 108.7 . . ?
N19 C65 N10 112.8(7) . . ?
N19 C65 C64 105.1(8) . . ?
N19 C65 H65 111.2 . . ?
N10 C65 C64 105.0(8) . . ?
N10 C65 H65 111.2 . . ?
C64 C65 H65 111.2 . . ?
N13 C68 H68 110.7 . . ?
N13 C68 C69 104.2(7) . . ?
N16 C68 N13 115.0(7) . . ?
N16 C68 H68 110.7 . . ?
N16 C68 C69 105.2(8) . . ?
C69 C68 H68 110.7 . . ?
O20 C59 N12 126.1(9) . . ?
O20 C59 N11 126.3(10) . . ?
N12 C59 N11 107.6(7) . . ?
N22 C70 H70A 108.9 . . ?
N22 C70 H70B 108.9 . . ?
N14 C70 N22 113.2(6) 5_676 . ?
N14 C70 H70A 108.9 5_676 . ?
N14 C70 H70B 108.9 5_676 . ?
H70A C70 H70B 107.8 . . ?
N9 C57 N10 109.1(7) . . ?
O19 C57 N10 125.1(10) . . ?
O19 C57 N9 125.8(10) . . ?
N15 C69 C68 102.8(6) 5_676 . ?
N15 C69 H69 111.6 5_676 . ?
N14 C69 N15 115.2(8) . 5_676 ?
N14 C69 C68 103.3(7) . . ?
N14 C69 H69 111.6 . . ?
C68 C69 H69 111.6 . . ?
N20 C72 N21 113.6(6) . . ?
N20 C72 H72A 108.8 . . ?
N20 C72 H72B 108.8 . . ?
N21 C72 H72A 108.8 . . ?
N21 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
N9 C56 H56A 108.7 . . ?
N9 C56 H56B 108.7 . . ?
N8 C56 N9 114.3(6) . . ?
N8 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
N7 C62 C63 102.7(8) . . ?
N7 C62 H62 112.3 . . ?
N22 C62 N7 113.0(6) . . ?
N22 C62 C63 103.5(7) . . ?
N22 C62 H62 112.3 . . ?
C63 C62 H62 112.3 . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N12 C60 N13 113.9(6) . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
N12 C67 H67 111.3 . . ?
N12 C67 N17 113.6(7) . . ?
N12 C67 C66 104.3(8) . . ?
N17 C67 H67 111.3 . . ?
N17 C67 C66 104.5(7) . . ?
C66 C67 H67 111.3 . . ?
C59 N12 C60 121.0(7) . . ?
C59 N12 C67 111.7(9) . . ?
C60 N12 C67 123.5(8) . . ?
C75 N17 C77 122.3(6) . . ?
C75 N17 C67 111.2(8) . . ?
C77 N17 C67 126.0(8) . . ?
C75 N18 C74 122.2(6) . . ?
C75 N18 C66 113.6(8) . . ?
C74 N18 C66 121.9(8) . . ?
C59 N11 C66 113.7(9) . . ?
C59 N11 C58 121.5(7) . . ?
C66 N11 C58 120.3(8) . . ?
C67 C66 H66 111.8 . . ?
N18 C66 C67 102.9(7) . . ?
N18 C66 N11 115.9(8) . . ?
N18 C66 H66 111.8 . . ?
N11 C66 C67 101.9(7) . . ?
N11 C66 H66 111.8 . . ?
N10 C58 N11 115.4(7) . . ?
N10 C58 H58A 108.4 . . ?
N10 C58 H58B 108.4 . . ?
N11 C58 H58A 108.4 . . ?
N11 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C4 C5 C8 119.6(5) . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 C8 121.2(5) . . ?
O13 C19 C20 116.9(4) . . ?
O12 C19 O13 122.2(4) . . ?
O12 C19 C20 120.9(4) . . ?
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 3.7149(3) . ?
U1 O1 1.777(4) . ?
U1 O10 2.396(3) . ?
U1 O7 2.281(3) . ?
U1 O12 2.428(3) . ?
U1 O2 1.774(4) . ?
U1 O8 2.342(3) . ?
U1 O16 2.460(3) . ?
U2 U3 3.7044(3) . ?
U2 O13 2.352(3) . ?
U2 O14 2.529(3) . ?
U2 O7 2.231(3) . ?
U2 O15 2.477(4) . ?
U2 O3 1.767(4) . ?
U2 O4 1.785(4) . ?
U2 O9 2.319(4) . ?
U2 C37 2.891(5) . ?
U3 O7 2.273(3) . ?
U3 O8 2.287(4) . ?
U3 O5 1.809(5) . ?
U3 O9 2.325(4) . ?
U3 O18 2.501(4) . ?
U3 O6 1.800(6) . ?
U3 O17 2.497(5) . ?
O23 C71 1.207(8) . ?
O13 C19 1.289(5) . ?
O14 C37 1.277(6) . ?
O10 C1 1.280(6) . ?
O12 C19 1.248(5) . ?
O15 C37 1.260(6) . ?
O16 H16A 0.8721 . ?
O16 H16B 0.8718 . ?
O33 C98 1.225(6) . ?
O29 C86 1.225(6) . ?
O32 C100 1.220(6) . ?
O11 C1 1.242(6) . ?
O26 C80 1.231(6) . ?
O30 C96 1.218(6) . ?
N36 C95 1.446(6) . ?
N36 C86 1.365(6) . ?
N36 C87 1.438(6) . ?
O31 C102 1.213(6) . ?
N30 C89 1.451(6) . ?
N30 C80 1.364(6) . ?
N30 C81 1.444(6) . ?
N23 C95 1.453(6) . ?
N23 C103 1.446(6) . ?
N23 C102 1.374(6) . ?
O27 C82 1.220(6) . ?
N26 C100 1.368(7) . ?
N26 C99 1.441(6) . ?
N26 C92 1.451(6) . ?
N3 C27 1.339(6) . ?
N3 C31 1.346(7) . ?
N3 C26 1.491(6) . ?
N29 C88 1.447(6) . ?
N29 C80 1.363(6) . ?
N29 C103 1.445(6) 7_686 ?
O18 C55 1.247(7) . ?
O21 C61 1.228(7) . ?
N27 C98 1.375(6) . ?
N27 C99 1.439(7) . ?
N27 C91 1.452(6) . ?
N2 C17 1.315(10) . ?
N2 C16 1.310(10) . ?
N37 C88 1.456(6) 7_686 ?
N37 C96 1.373(6) . ?
N37 C87 1.448(6) . ?
N19 C73 1.351(12) . ?
N19 C74 1.479(13) . ?
N19 C65 1.446(9) . ?
N28 C97 1.444(6) 7_686 ?
N28 C98 1.357(6) . ?
N28 C90 1.444(6) . ?
N10 C65 1.459(9) . ?
N10 C57 1.376(12) . ?
N10 C58 1.447(14) . ?
N1 C8 1.493(6) . ?
N1 C13 1.336(6) . ?
N1 C9 1.344(7) . ?
N9 C64 1.438(9) . ?
N9 C57 1.363(12) . ?
N9 C56 1.462(13) . ?
N20 C73 1.378(11) . ?
N20 C64 1.441(10) . ?
N20 C72 1.438(12) . ?
N21 C63 1.444(8) . ?
N21 C71 1.357(11) . ?
N21 C72 1.440(11) . ?
O28 C84 1.219(6) . ?
C37 C38 1.484(7) . ?
N35 C94 1.453(6) . ?
N35 C86 1.365(7) . ?
N35 C85 1.438(7) . ?
N8 C55 1.355(11) . ?
N8 C63 1.456(10) . ?
N8 C56 1.414(14) . ?
N7 C55 1.340(12) . ?
N7 C79 1.445(12) . ?
N7 C62 1.468(8) . ?
O22 C78 1.211(8) . ?
N31 C81 1.436(7) . ?
N31 C90 1.438(6) . ?
N31 C82 1.372(7) . ?
N22 C71 1.388(11) . ?
N22 C70 1.441(13) . ?
N22 C62 1.446(10) . ?
N34 C85 1.449(6) . ?
N34 C84 1.375(7) . ?
N34 C93 1.460(6) . ?
N15 C78 1.376(9) . ?
N15 C79 1.427(12) . ?
N15 C69 1.454(10) 5_676 ?
N6 C52 1.336(7) . ?
N6 C53 1.334(8) . ?
N38 C89 1.437(6) 7_686 ?
N38 C97 1.444(7) . ?
N38 C96 1.370(6) . ?
N32 C91 1.447(7) . ?
N32 C83 1.432(7) . ?
N32 C82 1.382(7) . ?
O25 C75 1.212(8) . ?
N5 C45 1.335(7) . ?
N5 C44 1.503(7) . ?
N5 C49 1.351(9) . ?
N33 C84 1.377(7) . ?
N33 C92 1.441(7) . ?
N33 C83 1.442(7) . ?
N24 C94 1.456(6) . ?
N24 C102 1.380(7) . ?
N24 C101 1.435(6) . ?
C20 C25 1.398(6) . ?
C20 C21 1.390(6) . ?
C20 C19 1.473(6) . ?
C23 C22 1.381(7) . ?
C23 C24 1.388(7) . ?
C23 C26 1.522(6) . ?
N25 C100 1.363(6) . ?
N25 C101 1.438(7) . ?
N25 C93 1.437(6) . ?
O24 C73 1.227(8) . ?
O17 H17A 0.8691 . ?
O17 H17B 0.8712 . ?
C95 H95 1.0000 . ?
C95 C94 1.545(7) . ?
C89 H89 1.0000 . ?
C89 C88 1.552(7) . ?
N14 C61 1.340(11) . ?
N14 C70 1.414(12) 5_676 ?
N14 C69 1.440(9) . ?
N13 C61 1.378(10) . ?
N13 C68 1.456(10) . ?
N13 C60 1.442(13) . ?
N16 C78 1.371(11) 5_676 ?
N16 C77 1.434(11) . ?
N16 C68 1.447(8) . ?
C1 C2 1.509(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C88 H88 1.0000 . ?
C38 C43 1.385(7) . ?
C38 C39 1.396(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(7) . ?
C3 C4 1.381(7) . ?
C94 H94 1.0000 . ?
C25 H25 0.9500 . ?
C25 C24 1.384(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.359(7) . ?
C30 C29 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C2 C7 1.385(7) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.382(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(8) . ?
C51 C50 1.392(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C14 C11 1.475(7) . ?
C14 C18 1.385(9) . ?
C14 C15 1.390(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.373(7) . ?
C28 C29 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C5 1.513(7) . ?
C11 C12 1.388(7) . ?
C11 C10 1.386(8) . ?
C52 H52 0.9500 . ?
C27 H27 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.376(7) . ?
C90 H90 1.0000 . ?
C90 C91 1.568(7) . ?
C32 C29 1.478(7) . ?
C32 C33 1.381(8) . ?
C32 C36 1.389(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(7) . ?
C47 C46 1.382(8) . ?
C47 C50 1.478(7) . ?
C47 C48 1.406(7) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C54 1.370(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.380(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C31 H31 0.9500 . ?
C50 C54 1.397(7) . ?
C24 H24 0.9500 . ?
C41 C44 1.516(7) . ?
C41 C42 1.392(8) . ?
C41 C40 1.384(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C91 H91 1.0000 . ?
C12 H12 0.9500 . ?
C54 H54 0.9500 . ?
C92 H92 1.0000 . ?
C92 C93 1.543(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(8) . ?
C35 H35 0.9500 . ?
C35 N4 1.316(9) . ?
C35 C36 1.380(8) . ?
C45 H45 0.9500 . ?
O20 C59 1.225(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.381(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C93 H93 1.0000 . ?
C42 H42 0.9500 . ?
C75 N17 1.361(10) . ?
C75 N18 1.379(10) . ?
O19 C57 1.229(8) . ?
N4 C34 1.327(9) . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C36 H36 0.9500 . ?
C17 H17 0.9500 . ?
C34 H34 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.363(9) . ?
C16 H16 0.9500 . ?
C63 H63 1.0000 . ?
C63 C62 1.531(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 N18 1.414(11) . ?
C48 H48 0.9500 . ?
C64 H64 1.0000 . ?
C64 C65 1.529(15) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 N17 1.432(12) . ?
C65 H65 1.0000 . ?
C68 H68 1.0000 . ?
C68 C69 1.514(15) . ?
C59 N12 1.353(12) . ?
C59 N11 1.359(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C69 H69 1.0000 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C62 H62 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 N12 1.440(13) . ?
C67 H67 1.0000 . ?
C67 N12 1.464(9) . ?
C67 N17 1.467(10) . ?
C67 C66 1.526(15) . ?
N18 C66 1.430(10) . ?
N11 C66 1.453(10) . ?
N11 C58 1.457(13) . ?
C66 H66 1.0000 . ?
C58 H58A 0.9900 . ?
C58 H58B 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 -6.3(8) . . . . ?
U1 O10 C1 C2 175.2(3) . . . . ?
U1 O12 C19 O13 34.4(8) . . . . ?
U1 O12 C19 C20 -148.6(4) . . . . ?
U2 O13 C19 O12 27.9(7) . . . . ?
U2 O13 C19 C20 -149.2(3) . . . . ?
U2 O14 C37 O15 2.7(5) . . . . ?
U2 O14 C37 C38 -175.8(4) . . . . ?
U2 O15 C37 O14 -2.8(5) . . . . ?
U2 O15 C37 C38 175.8(4) . . . . ?
U3 O18 C55 N8 90.7(8) . . . . ?
U3 O18 C55 N7 -89.6(8) . . . . ?
O14 C37 C38 C43 -5.0(7) . . . . ?
O14 C37 C38 C39 174.3(5) . . . . ?
O10 C1 C2 C3 176.3(5) . . . . ?
O10 C1 C2 C7 0.5(7) . . . . ?
O15 C37 C38 C43 176.5(5) . . . . ?
O15 C37 C38 C39 -4.3(7) . . . . ?
O11 C1 C2 C3 -2.3(8) . . . . ?
O11 C1 C2 C7 -178.1(5) . . . . ?
N36 C95 C94 N35 2.5(5) . . . . ?
N36 C95 C94 N24 -116.2(4) . . . . ?
N30 C89 C88 N29 2.2(5) . . . . ?
N30 C89 C88 N37 -117.1(4) . . . 7_686 ?
N23 C95 C94 N35 121.0(4) . . . . ?
N23 C95 C94 N24 2.3(5) . . . . ?
N26 C92 C93 N34 -118.3(4) . . . . ?
N26 C92 C93 N25 1.0(5) . . . . ?
N19 C74 N18 C75 118.1(8) . . . . ?
N19 C74 N18 C66 -80.2(10) . . . . ?
N28 C90 C91 N27 1.7(5) . . . . ?
N28 C90 C91 N32 -117.8(4) . . . . ?
N1 C8 C5 C4 101.8(6) . . . . ?
N1 C8 C5 C6 -83.9(6) . . . . ?
N1 C13 C12 C11 -1.5(8) . . . . ?
N9 C64 C65 N19 128.0(6) . . . . ?
N9 C64 C65 N10 8.9(8) . . . . ?
N20 C64 C65 N19 9.7(7) . . . . ?
N20 C64 C65 N10 -109.5(6) . . . . ?
N21 C63 C62 N7 105.3(6) . . . . ?
N21 C63 C62 N22 -12.4(7) . . . . ?
C37 C38 C43 C42 -178.4(5) . . . . ?
C37 C38 C39 C40 -179.9(5) . . . . ?
N8 C63 C62 N7 -12.9(7) . . . . ?
N8 C63 C62 N22 -130.7(5) . . . . ?
N31 C90 C91 N27 121.9(4) . . . . ?
N31 C90 C91 N32 2.5(5) . . . . ?
N6 C53 C54 C50 2.2(10) . . . . ?
N38 C89 C88 N29 122.7(4) 7_686 . . . ?
N38 C89 C88 N37 3.4(5) 7_686 . . 7_686 ?
O25 C75 N17 C77 2.9(11) . . . . ?
O25 C75 N17 C67 174.7(6) . . . . ?
O25 C75 N18 C74 -13.0(11) . . . . ?
O25 C75 N18 C66 -176.0(7) . . . . ?
N5 C49 C48 C47 1.4(9) . . . . ?
N33 C92 C93 N34 1.7(5) . . . . ?
N33 C92 C93 N25 121.0(4) . . . . ?
C20 C25 C24 C23 0.6(7) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
C95 N36 C86 O29 -175.1(5) . . . . ?
C95 N36 C86 N35 5.6(6) . . . . ?
C95 N36 C87 N37 -79.3(6) . . . . ?
C95 N23 C103 N29 86.5(5) . . . 7_686 ?
C95 N23 C102 O31 174.1(5) . . . . ?
C95 N23 C102 N24 -6.5(6) . . . . ?
C89 N30 C80 O26 -172.6(5) . . . . ?
C89 N30 C80 N29 5.2(5) . . . . ?
C89 N30 C81 N31 -83.5(6) . . . . ?
C89 N38 C97 N28 -84.7(6) 7_686 . . 7_686 ?
C89 N38 C96 O30 -176.7(5) 7_686 . . . ?
C89 N38 C96 N37 1.6(6) 7_686 . . . ?
N13 C68 C69 N15 118.7(6) . . . 5_676 ?
N13 C68 C69 N14 -1.4(7) . . . . ?
N13 C60 N12 C59 112.5(9) . . . . ?
N13 C60 N12 C67 -91.0(9) . . . . ?
N16 C77 N17 C75 -112.0(7) . . . . ?
N16 C77 N17 C67 77.4(9) . . . . ?
N16 C68 C69 N15 -2.7(7) . . . 5_676 ?
N16 C68 C69 N14 -122.8(6) . . . . ?
C1 C2 C7 C6 176.7(5) . . . . ?
C97 N28 C98 O33 -11.9(8) 7_686 . . . ?
C97 N28 C98 N27 166.9(4) 7_686 . . . ?
C97 N28 C90 N31 82.1(6) 7_686 . . . ?
C97 N28 C90 C91 -166.4(4) 7_686 . . . ?
C97 N38 C96 O30 -6.0(8) . . . . ?
C97 N38 C96 N37 172.3(4) . . . . ?
C88 N29 C80 O26 174.2(5) . . . . ?
C88 N29 C80 N30 -3.6(5) . . . . ?
C88 N37 C96 O30 174.3(5) 7_686 . . . ?
C88 N37 C96 N38 -4.1(5) 7_686 . . . ?
C88 N37 C87 N36 85.0(6) 7_686 . . . ?
C38 C43 C42 C41 -2.5(9) . . . . ?
C38 C39 C40 C41 -1.1(10) . . . . ?
C98 N27 C99 N26 -113.1(5) . . . . ?
C98 N27 C91 N32 112.2(5) . . . . ?
C98 N27 C91 C90 1.0(5) . . . . ?
C98 N28 C90 N31 -115.5(5) . . . . ?
C98 N28 C90 C91 -4.0(5) . . . . ?
C3 C2 C7 C6 0.9(8) . . . . ?
C3 C4 C5 C8 174.6(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C94 N35 C86 O29 177.0(5) . . . . ?
C94 N35 C86 N36 -3.8(6) . . . . ?
C94 N35 C85 N34 80.0(7) . . . . ?
C94 N24 C102 O31 -172.4(5) . . . . ?
C94 N24 C102 N23 8.2(6) . . . . ?
C94 N24 C101 N25 -87.8(6) . . . . ?
C25 C20 C21 C22 -1.2(7) . . . . ?
C25 C20 C19 O13 19.9(6) . . . . ?
C25 C20 C19 O12 -157.2(4) . . . . ?
C21 C20 C25 C24 0.2(7) . . . . ?
C21 C20 C19 O13 -155.1(4) . . . . ?
C21 C20 C19 O12 27.7(7) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C2 C7 C6 C5 1.4(8) . . . . ?
C100 N26 C99 N27 118.9(5) . . . . ?
C100 N26 C92 N33 -115.9(5) . . . . ?
C100 N26 C92 C93 -3.4(5) . . . . ?
C100 N25 C101 N24 -114.6(5) . . . . ?
C100 N25 C93 N34 113.0(5) . . . . ?
C100 N25 C93 C92 1.7(6) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C22 C23 C26 N3 -107.8(6) . . . . ?
C43 C38 C39 C40 -0.6(9) . . . . ?
C86 N36 C95 N23 -116.5(5) . . . . ?
C86 N36 C95 C94 -5.0(5) . . . . ?
C86 N36 C87 N37 124.3(5) . . . . ?
C86 N35 C94 N24 112.1(5) . . . . ?
C86 N35 C94 C95 0.6(6) . . . . ?
C86 N35 C85 N34 -115.3(6) . . . . ?
C51 C50 C54 C53 -1.3(9) . . . . ?
C4 C3 C2 C1 -178.5(5) . . . . ?
C4 C3 C2 C7 -2.7(8) . . . . ?
C14 C11 C12 C13 -174.1(5) . . . . ?
C14 C11 C10 C9 174.7(6) . . . . ?
C14 C18 C17 N2 1.5(11) . . . . ?
C14 C15 C16 N2 -0.6(11) . . . . ?
C99 N26 C100 O32 -15.6(8) . . . . ?
C99 N26 C100 N25 163.7(5) . . . . ?
C99 N26 C92 N33 85.2(6) . . . . ?
C99 N26 C92 C93 -162.4(4) . . . . ?
C99 N27 C98 O33 8.0(8) . . . . ?
C99 N27 C98 N28 -170.8(4) . . . . ?
C99 N27 C91 N32 -80.6(6) . . . . ?
C99 N27 C91 C90 168.2(4) . . . . ?
C7 C6 C5 C4 -2.0(8) . . . . ?
C7 C6 C5 C8 -176.3(5) . . . . ?
C8 N1 C13 C12 174.1(5) . . . . ?
C8 N1 C9 C10 -173.5(6) . . . . ?
C11 C14 C18 C17 175.5(6) . . . . ?
C11 C14 C15 C16 -175.9(6) . . . . ?
C11 C10 C9 N1 0.1(12) . . . . ?
C52 N6 C53 C54 -1.1(9) . . . . ?
C52 C51 C50 C47 -179.9(5) . . . . ?
C52 C51 C50 C54 -0.5(8) . . . . ?
C27 N3 C31 C30 3.0(8) . . . . ?
C27 N3 C26 C23 57.0(7) . . . . ?
C27 C28 C29 C30 2.4(8) . . . . ?
C27 C28 C29 C32 -172.5(5) . . . . ?
C80 N30 C89 N38 -116.7(5) . . . 7_686 ?
C80 N30 C89 C88 -4.6(5) . . . . ?
C80 N30 C81 N31 113.4(5) . . . . ?
C80 N29 C88 N37 112.1(5) . . . 7_686 ?
C80 N29 C88 C89 0.7(5) . . . . ?
C81 N30 C89 N38 78.6(6) . . . 7_686 ?
C81 N30 C89 C88 -169.3(4) . . . . ?
C81 N30 C80 O26 -7.7(8) . . . . ?
C81 N30 C80 N29 170.1(4) . . . . ?
C81 N31 C90 N28 -81.2(6) . . . . ?
C81 N31 C90 C91 167.8(4) . . . . ?
C81 N31 C82 O27 7.7(8) . . . . ?
C81 N31 C82 N32 -170.2(4) . . . . ?
C13 N1 C8 C5 57.9(7) . . . . ?
C13 N1 C9 C10 1.8(10) . . . . ?
C96 N37 C87 N36 -120.3(5) . . . . ?
C96 N38 C97 N28 105.7(5) . . . 7_686 ?
C90 N28 C98 O33 -174.0(5) . . . . ?
C90 N28 C98 N27 4.8(6) . . . . ?
C90 N31 C81 N30 83.5(6) . . . . ?
C90 N31 C82 O27 176.4(5) . . . . ?
C90 N31 C82 N32 -1.5(6) . . . . ?
C32 C33 C34 N4 0.1(11) . . . . ?
C47 C46 C45 N5 0.8(9) . . . . ?
C47 C50 C54 C53 178.2(6) . . . . ?
C103 N23 C95 N36 -92.6(5) . . . . ?
C103 N23 C95 C94 156.1(4) . . . . ?
C103 N23 C102 O31 20.5(8) . . . . ?
C103 N23 C102 N24 -160.1(4) . . . . ?
C103 N29 C88 N37 -80.8(6) 7_686 . . 7_686 ?
C103 N29 C88 C89 167.8(4) 7_686 . . . ?
C103 N29 C80 O26 6.9(8) 7_686 . . . ?
C103 N29 C80 N30 -170.9(4) 7_686 . . . ?
C53 N6 C52 C51 -0.8(9) . . . . ?
C46 C47 C50 C51 41.4(8) . . . . ?
C46 C47 C50 C54 -138.0(6) . . . . ?
C46 C47 C48 C49 -1.7(9) . . . . ?
C85 N35 C94 N24 -81.7(6) . . . . ?
C85 N35 C94 C95 166.8(4) . . . . ?
C85 N35 C86 O29 11.0(9) . . . . ?
C85 N35 C86 N36 -169.7(5) . . . . ?
C85 N34 C84 O28 -17.4(9) . . . . ?
C85 N34 C84 N33 162.2(5) . . . . ?
C85 N34 C93 N25 87.8(6) . . . . ?
C85 N34 C93 C92 -160.6(4) . . . . ?
C84 N34 C85 N35 118.6(5) . . . . ?
C84 N34 C93 N25 -116.3(5) . . . . ?
C84 N34 C93 C92 -4.8(5) . . . . ?
C84 N33 C92 N26 114.2(5) . . . . ?
C84 N33 C92 C93 1.9(6) . . . . ?
C84 N33 C83 N32 -116.6(6) . . . . ?
C31 N3 C27 C28 -2.7(8) . . . . ?
C31 N3 C26 C23 -127.5(5) . . . . ?
C31 C30 C29 C28 -2.2(8) . . . . ?
C31 C30 C29 C32 172.7(5) . . . . ?
C50 C51 C52 N6 1.6(9) . . . . ?
C50 C47 C46 C45 -178.2(5) . . . . ?
C50 C47 C48 C49 177.1(6) . . . . ?
C102 N23 C95 N36 113.7(5) . . . . ?
C102 N23 C95 C94 2.4(5) . . . . ?
C102 N23 C103 N29 -122.2(5) . . . 7_686 ?
C102 N24 C94 N35 -117.5(5) . . . . ?
C102 N24 C94 C95 -6.4(5) . . . . ?
C102 N24 C101 N25 122.2(5) . . . . ?
C24 C23 C22 C21 -0.5(7) . . . . ?
C24 C23 C26 N3 76.0(6) . . . . ?
C87 N36 C95 N23 85.0(5) . . . . ?
C87 N36 C95 C94 -163.6(4) . . . . ?
C87 N36 C86 O29 -16.8(9) . . . . ?
C87 N36 C86 N35 163.9(5) . . . . ?
C87 N37 C96 O30 17.0(8) . . . . ?
C87 N37 C96 N38 -161.4(4) . . . . ?
C91 N27 C98 O33 175.4(5) . . . . ?
C91 N27 C98 N28 -3.5(6) . . . . ?
C91 N27 C99 N26 81.0(6) . . . . ?
C91 N32 C83 N33 -84.2(7) . . . . ?
C91 N32 C82 O27 -174.6(5) . . . . ?
C91 N32 C82 N31 3.3(6) . . . . ?
C29 C30 C31 N3 -0.4(9) . . . . ?
C29 C28 C27 N3 0.0(9) . . . . ?
C29 C32 C33 C34 175.7(6) . . . . ?
C29 C32 C36 C35 -175.8(6) . . . . ?
C12 C11 C10 C9 -2.6(10) . . . . ?
C92 N26 C100 O32 -174.6(5) . . . . ?
C92 N26 C100 N25 4.6(6) . . . . ?
C92 N26 C99 N27 -84.4(6) . . . . ?
C92 N33 C84 O28 174.7(5) . . . . ?
C92 N33 C84 N34 -4.9(6) . . . . ?
C92 N33 C83 N32 81.2(7) . . . . ?
C39 C38 C43 C42 2.4(8) . . . . ?
C35 N4 C34 C33 1.2(11) . . . . ?
C45 N5 C44 C41 -89.1(7) . . . . ?
C45 N5 C49 C48 0.0(9) . . . . ?
O20 C59 N12 C60 -13.4(13) . . . . ?
O20 C59 N12 C67 -172.5(7) . . . . ?
O20 C59 N11 C66 171.5(7) . . . . ?
O20 C59 N11 C58 15.3(13) . . . . ?
C33 C32 C29 C30 160.2(6) . . . . ?
C33 C32 C29 C28 -25.1(8) . . . . ?
C33 C32 C36 C35 1.2(9) . . . . ?
C26 N3 C27 C28 172.7(5) . . . . ?
C26 N3 C31 C30 -172.5(5) . . . . ?
C26 C23 C22 C21 -176.7(4) . . . . ?
C26 C23 C24 C25 175.8(4) . . . . ?
C10 C11 C12 C13 3.3(8) . . . . ?
C18 C14 C11 C12 -22.1(8) . . . . ?
C18 C14 C11 C10 160.7(6) . . . . ?
C18 C14 C15 C16 2.5(9) . . . . ?
C83 N32 C91 N27 84.1(6) . . . . ?
C83 N32 C91 C90 -164.6(4) . . . . ?
C83 N32 C82 O27 -13.1(8) . . . . ?
C83 N32 C82 N31 164.9(5) . . . . ?
C83 N33 C84 O28 10.8(9) . . . . ?
C83 N33 C84 N34 -168.9(5) . . . . ?
C83 N33 C92 N26 -82.1(6) . . . . ?
C83 N33 C92 C93 165.6(5) . . . . ?
C101 N24 C94 N35 90.1(6) . . . . ?
C101 N24 C94 C95 -158.8(4) . . . . ?
C101 N24 C102 O31 -19.9(8) . . . . ?
C101 N24 C102 N23 160.7(4) . . . . ?
C101 N25 C100 O32 7.5(9) . . . . ?
C101 N25 C100 N26 -171.7(5) . . . . ?
C101 N25 C93 N34 -79.3(6) . . . . ?
C101 N25 C93 C92 169.3(5) . . . . ?
C82 N31 C81 N30 -109.0(5) . . . . ?
C82 N31 C90 N28 110.2(5) . . . . ?
C82 N31 C90 C91 -0.7(5) . . . . ?
C82 N32 C91 N27 -114.9(5) . . . . ?
C82 N32 C91 C90 -3.6(5) . . . . ?
C82 N32 C83 N33 116.4(6) . . . . ?
C55 N8 C63 N21 -102.5(10) . . . . ?
C55 N8 C63 C62 8.4(7) . . . . ?
C55 N8 C56 N9 109.4(7) . . . . ?
C55 N7 C79 N15 -123.8(7) . . . . ?
C55 N7 C62 N22 125.0(9) . . . . ?
C55 N7 C62 C63 14.2(7) . . . . ?
C15 C14 C11 C12 156.3(6) . . . . ?
C15 C14 C11 C10 -20.9(9) . . . . ?
C15 C14 C18 C17 -2.9(9) . . . . ?
C44 N5 C45 C46 174.6(5) . . . . ?
C44 N5 C49 C48 -175.7(5) . . . . ?
C44 C41 C42 C43 178.0(5) . . . . ?
C44 C41 C40 C39 -176.2(6) . . . . ?
C93 N34 C85 N35 -87.6(6) . . . . ?
C93 N34 C84 O28 -173.5(5) . . . . ?
C93 N34 C84 N33 6.1(6) . . . . ?
C93 N25 C100 O32 175.3(5) . . . . ?
C93 N25 C100 N26 -3.9(6) . . . . ?
C93 N25 C101 N24 79.0(7) . . . . ?
C42 C41 C44 N5 -98.2(6) . . . . ?
C42 C41 C40 C39 1.0(9) . . . . ?
C75 N18 C66 C67 0.1(8) . . . . ?
C75 N18 C66 N11 -110.2(10) . . . . ?
N4 C35 C36 C32 0.2(11) . . . . ?
C40 C41 C44 N5 79.0(7) . . . . ?
C40 C41 C42 C43 0.8(9) . . . . ?
C9 N1 C8 C5 -126.9(6) . . . . ?
C9 N1 C13 C12 -1.1(8) . . . . ?
C36 C32 C29 C30 -22.8(8) . . . . ?
C36 C32 C29 C28 151.8(6) . . . . ?
C36 C32 C33 C34 -1.3(9) . . . . ?
C36 C35 N4 C34 -1.4(11) . . . . ?
C17 N2 C16 C15 -1.0(11) . . . . ?
C78 N15 C79 N7 118.2(7) . . . . ?
C78 N16 C77 N17 114.5(7) 5_676 . . . ?
C78 N16 C68 N13 -116.6(9) 5_676 . . . ?
C78 N16 C68 C69 -2.5(8) 5_676 . . . ?
C49 N5 C45 C46 -1.1(9) . . . . ?
C49 N5 C44 C41 86.6(7) . . . . ?
C73 N19 C74 N18 -111.2(8) . . . . ?
C73 N19 C65 N10 108.4(10) . . . . ?
C73 N19 C65 C64 -5.4(8) . . . . ?
C73 N20 C64 N9 -121.1(9) . . . . ?
C73 N20 C64 C65 -11.4(7) . . . . ?
C73 N20 C72 N21 128.5(7) . . . . ?
C16 N2 C17 C18 0.5(11) . . . . ?
C63 N21 C71 O23 179.7(6) . . . . ?
C63 N21 C71 N22 0.8(7) . . . . ?
C63 N21 C72 N20 87.1(9) . . . . ?
C63 N8 C55 O18 -180.0(6) . . . . ?
C63 N8 C55 N7 0.3(7) . . . . ?
C63 N8 C56 N9 -75.5(9) . . . . ?
C71 N21 C63 N8 118.4(9) . . . . ?
C71 N21 C63 C62 7.6(7) . . . . ?
C71 N21 C72 N20 -124.5(7) . . . . ?
C71 N22 C70 N14 95.3(8) . . . 5_676 ?
C71 N22 C62 N7 -96.4(9) . . . . ?
C71 N22 C62 C63 13.9(7) . . . . ?
C74 N19 C73 N20 -167.8(6) . . . . ?
C74 N19 C73 O24 13.1(11) . . . . ?
C74 N19 C65 N10 -85.5(10) . . . . ?
C74 N19 C65 C64 160.6(6) . . . . ?
C74 N18 C66 C67 -163.0(7) . . . . ?
C74 N18 C66 N11 86.7(10) . . . . ?
C48 C47 C46 C45 0.6(9) . . . . ?
C48 C47 C50 C51 -137.3(6) . . . . ?
C48 C47 C50 C54 43.2(8) . . . . ?
C61 N14 C69 N15 -113.5(9) . . . 5_676 ?
C61 N14 C69 C68 -2.3(8) . . . . ?
C61 N13 C68 N16 119.3(9) . . . . ?
C61 N13 C68 C69 4.6(8) . . . . ?
C61 N13 C60 N12 -116.0(8) . . . . ?
C64 N9 C57 N10 -2.4(9) . . . . ?
C64 N9 C57 O19 177.8(8) . . . . ?
C64 N9 C56 N8 83.6(10) . . . . ?
C64 N20 C73 N19 8.6(8) . . . . ?
C64 N20 C73 O24 -172.2(6) . . . . ?
C64 N20 C72 N21 -77.8(8) . . . . ?
C79 N7 C55 O18 12.6(10) . . . . ?
C79 N7 C55 N8 -167.6(6) . . . . ?
C79 N7 C62 N22 -77.2(10) . . . . ?
C79 N7 C62 C63 172.0(6) . . . . ?
C79 N15 C78 O22 -14.2(11) . . . . ?
C79 N15 C78 N16 165.7(6) . . . 5_676 ?
C77 N16 C68 N13 85.1(10) . . . . ?
C77 N16 C68 C69 -160.8(7) . . . . ?
C65 N19 C73 N20 -1.6(7) . . . . ?
C65 N19 C73 O24 179.3(6) . . . . ?
C65 N19 C74 N18 84.4(9) . . . . ?
C65 N10 C57 N9 8.6(9) . . . . ?
C65 N10 C57 O19 -171.7(8) . . . . ?
C65 N10 C58 N11 -80.5(10) . . . . ?
C68 N13 C61 O21 171.7(6) . . . . ?
C68 N13 C61 N14 -6.1(8) . . . . ?
C68 N13 C60 N12 78.2(9) . . . . ?
C68 N16 C77 N17 -89.3(8) . . . . ?
C59 N11 C66 C67 5.8(9) . . . . ?
C59 N11 C66 N18 116.7(10) . . . . ?
C59 N11 C58 N10 -123.9(8) . . . . ?
C70 N22 C71 O23 -11.0(10) . . . . ?
C70 N22 C71 N21 167.9(6) . . . . ?
C70 N22 C62 N7 86.0(10) . . . . ?
C70 N22 C62 C63 -163.7(7) . . . . ?
C70 N14 C61 O21 -3.9(11) 5_676 . . . ?
C70 N14 C61 N13 173.9(7) 5_676 . . . ?
C70 N14 C69 N15 78.3(10) 5_676 . . 5_676 ?
C70 N14 C69 C68 -170.5(8) 5_676 . . . ?
C57 N10 C65 N19 -124.7(10) . . . . ?
C57 N10 C65 C64 -10.9(8) . . . . ?
C57 N10 C58 N11 128.6(8) . . . . ?
C57 N9 C64 N20 105.1(10) . . . . ?
C57 N9 C64 C65 -4.3(9) . . . . ?
C57 N9 C56 N8 -113.9(9) . . . . ?
C69 N15 C78 O22 -170.8(6) 5_676 . . . ?
C69 N15 C78 N16 9.0(7) 5_676 . . 5_676 ?
C69 N15 C79 N7 -87.7(9) 5_676 . . . ?
C69 N14 C61 O21 -172.5(6) . . . . ?
C69 N14 C61 N13 5.3(8) . . . . ?
C72 N20 C73 N19 164.7(6) . . . . ?
C72 N20 C73 O24 -16.2(10) . . . . ?
C72 N20 C64 N9 83.1(10) . . . . ?
C72 N20 C64 C65 -167.1(6) . . . . ?
C72 N21 C63 N8 -91.3(9) . . . . ?
C72 N21 C63 C62 157.9(7) . . . . ?
C72 N21 C71 O23 28.8(10) . . . . ?
C72 N21 C71 N22 -150.1(6) . . . . ?
C56 N9 C64 N20 -90.8(10) . . . . ?
C56 N9 C64 C65 159.8(8) . . . . ?
C56 N9 C57 N10 -166.3(8) . . . . ?
C56 N9 C57 O19 13.9(14) . . . . ?
C56 N8 C55 O18 -4.3(11) . . . . ?
C56 N8 C55 N7 175.9(7) . . . . ?
C56 N8 C63 N21 81.8(10) . . . . ?
C56 N8 C63 C62 -167.3(7) . . . . ?
C62 N7 C55 O18 170.7(6) . . . . ?
C62 N7 C55 N8 -9.6(7) . . . . ?
C62 N7 C79 N15 80.8(8) . . . . ?
C62 N22 C71 O23 171.3(6) . . . . ?
C62 N22 C71 N21 -9.7(7) . . . . ?
C62 N22 C70 N14 -87.4(9) . . . 5_676 ?
C60 N13 C61 O21 4.2(11) . . . . ?
C60 N13 C61 N14 -173.6(7) . . . . ?
C60 N13 C68 N16 -73.3(11) . . . . ?
C60 N13 C68 C69 172.0(7) . . . . ?
N12 C59 N11 C66 -8.5(9) . . . . ?
N12 C59 N11 C58 -164.7(8) . . . . ?
N12 C67 N17 C75 116.2(9) . . . . ?
N12 C67 N17 C77 -72.3(11) . . . . ?
N12 C67 C66 N18 -121.4(6) . . . . ?
N12 C67 C66 N11 -1.0(8) . . . . ?
N17 C75 N18 C74 164.9(7) . . . . ?
N17 C75 N18 C66 1.8(8) . . . . ?
N17 C67 N12 C59 -117.1(9) . . . . ?
N17 C67 N12 C60 84.4(10) . . . . ?
N17 C67 C66 N18 -1.9(8) . . . . ?
N17 C67 C66 N11 118.6(6) . . . . ?
N18 C75 N17 C77 -174.9(6) . . . . ?
N18 C75 N17 C67 -3.1(7) . . . . ?
N11 C59 N12 C60 166.6(7) . . . . ?
N11 C59 N12 C67 7.6(9) . . . . ?
C66 C67 N12 C59 -3.9(8) . . . . ?
C66 C67 N12 C60 -162.4(8) . . . . ?
C66 C67 N17 C75 3.1(8) . . . . ?
C66 C67 N17 C77 174.6(7) . . . . ?
C66 N11 C58 N10 81.4(10) . . . . ?
C58 N10 C65 N19 81.3(11) . . . . ?
C58 N10 C65 C64 -164.8(7) . . . . ?
C58 N10 C57 N9 163.3(7) . . . . ?
C58 N10 C57 O19 -17.0(13) . . . . ?
C58 N11 C66 C67 162.3(8) . . . . ?
C58 N11 C66 N18 -86.8(11) . . . . ?
C19 C20 C25 C24 -174.7(4) . . . . ?
C19 C20 C21 C22 173.8(4) . . . . ?
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 -0.601 -0.974 -0.351 2275.5 854.2 ?
2 0.242 -0.183 0.992 2275.5 854.2 ?
3 0.190 0.327 0.691 58.0 15.8 ?
4 0.190 0.673 0.191 58.0 19.7 ?
5 0.310 0.173 0.309 58.0 17.7 ?
6 0.310 0.827 0.809 58.0 13.8 ?
7 0.690 0.173 0.191 58.0 19.7 ?
8 0.690 0.827 0.691 58.0 15.8 ?
9 0.810 0.327 0.809 58.0 13.8 ?
10 0.810 0.673 0.309 58.0 17.7 ?
