#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569158.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_1569158
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.878(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.105(3)
_cell_length_b                   17.1636(12)
_cell_length_c                   36.026(2)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.58
_cell_volume                     24783(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      310.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128050
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.356
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28121
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0783P)²+417.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18065
_reflns_number_total             28121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_310K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569158
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C96(H96), C97(H97), C98(H98), C101(H101), C99(H99), C102(H102),
 C100(H100), C73(H73), C78(H78), C77(H77), C75(H75), C71(H71), C74(H74),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C80(H80A,H80B), C89(H89A,H89B), C93(H93A,H93B), C8(H8A,H8B),
 C91(H91A,H91B), C56(H56A,H56B), C84(H84A,H84B), C26(H26A,H26B), C88(H88A,H88B),
  C82(H82A,H82B), C44(H44A,H44B), C60(H60A,H60B), C62(H62A,H62B), C70(H70A,
 H70B), C66(H66A,H66B), C64(H64A,H64B), C58(H58A,H58B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C6(H6), C49(H49), C28(H28), C25(H25), C45(H45), C4(H4),
 C46(H46), C3(H3), C13(H13), C7(H7), C12(H12), C31(H31), C27(H27), C52(H52),
 C51(H51), C43(H43), C42(H42), C9(H9), C30(H30), C54(H54), C48(H48), C24(H24),
 C10(H10), C53(H53), C36(H36), C39(H39), C33(H33), C15(H15), C34(H34), C40(H40),
  C17(H17), C35(H35), C16(H16), C18(H18)
;
_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 0.16990(2) 0.13812(2) 1.15659(2) 0.02929(9) Uani 1 1 d . . . . .
U2 U 0.15672(2) -0.06682(2) 1.20807(2) 0.03042(9) Uani 1 1 d . . . . .
U3 U 0.09090(2) 0.08068(2) 1.13753(2) 0.04648(12) Uani 1 1 d . . . . .
O7 O 0.14356(15) 0.0424(4) 1.1668(3) 0.0388(16) Uani 1 1 d . . . . .
O10 O 0.15901(17) 0.2525(4) 1.1114(2) 0.0378(16) Uani 1 1 d . . . . .
O12 O 0.21795(16) 0.0614(4) 1.2174(2) 0.0383(16) Uani 1 1 d . . . . .
O13 O 0.20677(17) -0.0630(4) 1.2163(3) 0.0447(17) Uani 1 1 d . . . . .
O8 O 0.11249(15) 0.1644(4) 1.1120(3) 0.0402(17) Uani 1 1 d . . . . .
O14 O 0.18707(17) -0.1840(4) 1.2584(3) 0.0436(17) Uani 1 1 d . . . . .
O3 O 0.13933(18) -0.1293(4) 1.1591(2) 0.0465(18) Uani 1 1 d . . . . .
O2 O 0.17437(18) 0.1949(4) 1.2013(2) 0.0407(16) Uani 1 1 d . . . . .
O15 O 0.14069(18) -0.1501(4) 1.2482(3) 0.0459(18) Uani 1 1 d . . . . .
O6 O 0.10574(19) 0.1377(5) 1.1872(3) 0.056(2) Uani 1 1 d . . . . .
O18 O 0.04854(18) 0.1853(4) 1.0944(3) 0.059(2) Uani 1 1 d . . . . .
O1 O 0.16839(18) 0.0839(4) 1.1132(2) 0.0423(17) Uani 1 1 d . . . . .
O16 O 0.22376(18) 0.1970(5) 1.1824(3) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.233813 0.167283 1.174697 0.088 Uiso 1 1 d R U . . .
H16B H 0.237486 0.197882 1.212538 0.088 Uiso 1 1 d R U . . .
O4 O 0.1765(2) -0.0109(4) 1.2586(3) 0.0492(19) Uani 1 1 d . . . . .
O9 O 0.10357(19) -0.0334(4) 1.1818(3) 0.059(2) Uani 1 1 d . . . . .
O5 O 0.0725(2) 0.0254(5) 1.0860(3) 0.068(3) Uani 1 1 d . . . . .
O23 O -0.0605(2) 0.4526(6) 1.1126(3) 0.070(3) Uani 1 1 d . . . . .
N35 N 0.1142(2) 0.8979(6) 0.8487(3) 0.050(2) Uani 1 1 d . . . . .
O26 O 0.2760(2) 0.4549(5) 0.9392(3) 0.053(2) Uani 1 1 d . . . . .
N29 N 0.3377(2) 0.6478(5) 0.9396(3) 0.0373(19) Uani 1 1 d . . . . .
O29 O 0.30016(18) 0.8512(4) 0.8962(3) 0.0476(18) Uani 1 1 d . . . . .
N26 N 0.2055(2) 0.8813(4) 0.8258(3) 0.0362(18) Uani 1 1 d . . . . .
N38 N 0.2998(2) 0.5376(5) 0.9160(3) 0.0372(19) Uani 1 1 d . . . . .
N28 N 0.29246(19) 0.7214(5) 0.8741(3) 0.0362(18) Uani 1 1 d . . . . .
C19 C 0.2288(2) -0.0076(5) 1.2283(3) 0.0209(16) Uani 1 1 d . U . . .
N33 N 0.1671(2) 0.7729(5) 0.7996(3) 0.0393(19) Uani 1 1 d . . . . .
O19 O 0.0810(2) 0.3498(5) 1.1875(3) 0.064(2) Uani 1 1 d . . . . .
N32 N 0.2118(2) 0.6910(4) 0.8152(3) 0.0369(19) Uani 1 1 d . . . . .
N34 N 0.1331(2) 0.8430(5) 0.8065(3) 0.046(2) Uani 1 1 d . . . . .
O28 O 0.2290(2) 0.9797(5) 0.8801(3) 0.054(2) Uani 1 1 d . . . . .
O32 O 0.1323(2) 0.7081(5) 0.8117(3) 0.064(2) Uani 1 1 d . . . . .
N31 N 0.2553(2) 0.6102(5) 0.8498(3) 0.0391(19) Uani 1 1 d . . . . .
N1 N 0.1618(2) 0.5889(5) 0.9930(3) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.1826(3) -0.4360(5) 1.4127(4) 0.052(3) Uani 1 1 d . . . . .
N23 N 0.3496(2) 0.4741(5) 1.0655(3) 0.046(2) Uani 1 1 d . . . . .
O33 O 0.3956(2) 0.7095(5) 1.1215(3) 0.065(2) Uani 1 1 d . . . . .
O11 O 0.1151(2) 0.2184(5) 1.0409(3) 0.071(3) Uani 1 1 d . . . . .
O31 O 0.2086(2) 0.5728(4) 0.8424(3) 0.055(2) Uani 1 1 d . . . . .
N37 N 0.3322(2) 0.4885(5) 0.9870(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 0.3858(2) 0.5866(5) 1.0897(3) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.3072(2) -0.1198(6) 1.3008(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.315320 -0.164762 1.318836 0.046 Uiso 1 1 calc R U . . .
O30 O 0.3673(2) 0.7345(5) 1.0001(3) 0.060(2) Uani 1 1 d . . . . .
N27 N 0.2492(2) 0.8021(4) 0.8360(3) 0.0356(18) Uani 1 1 d . . . . .
O21 O 0.1098(2) 0.6754(6) 1.1135(4) 0.085(3) Uani 1 1 d . . . . .
N24 N 0.1518(2) 1.0083(5) 0.8746(3) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.3871(2) -0.0909(5) 1.3675(3) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.3281(2) -0.0751(6) 1.2962(3) 0.035(2) Uani 1 1 d . . . . .
O20 O 0.1103(2) 0.5504(5) 1.2013(3) 0.068(2) Uani 1 1 d . . . . .
O27 O 0.1964(2) 1.0680(5) 0.9409(3) 0.066(2) Uani 1 1 d . . . . .
N25 N 0.1733(2) 0.9492(5) 0.8371(3) 0.044(2) Uani 1 1 d . . . . .
O24 O -0.0337(2) 0.6473(6) 1.1099(4) 0.076(3) Uani 1 1 d . . . . .
C37 C 0.1654(2) -0.1964(6) 1.2648(3) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.0311(2) 0.3070(7) 1.1690(4) 0.061(3) Uani 1 1 d . . . . .
C95 C 0.2656(3) 0.6752(5) 0.8356(4) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.271248 0.658014 0.815178 0.046 Uiso 1 1 calc R U . . .
C96 C 0.2354(2) 0.7297(6) 0.8101(4) 0.040(2) Uani 1 1 d . . . . .
H96 H 0.226266 0.736194 0.777412 0.048 Uiso 1 1 calc R U . . .
C97 C 0.1720(2) 0.8516(5) 0.7913(3) 0.033(2) Uani 1 1 d . . . . .
H97 H 0.165756 0.857229 0.759907 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1383(3) 0.4936(5) 1.0207(4) 0.039(2) Uani 1 1 d . . . . .
N30 N 0.3678(2) 0.6025(6) 1.0116(3) 0.047(2) Uani 1 1 d . . . . .
O22 O -0.0818(2) 0.3379(6) 1.0152(4) 0.081(3) Uani 1 1 d . . . . .
C21 C 0.2746(2) -0.0982(5) 1.2791(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.260556 -0.129449 1.281449 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2625(2) -0.0289(5) 1.2532(3) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.0725(2) 0.7761(6) 1.0674(4) 0.064(3) Uani 1 1 d . . . . .
C86 C 0.3277(3) 0.7009(7) 0.9022(4) 0.045(3) Uani 1 1 d . . . . .
H86A H 0.332487 0.677293 0.882311 0.054 Uiso 1 1 calc R U . . .
H86B H 0.340835 0.748134 0.915078 0.054 Uiso 1 1 calc R U . . .
C1 C 0.1369(3) 0.2660(6) 1.0682(4) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.1629(3) 0.4729(6) 1.0669(4) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.179314 0.508162 1.087758 0.053 Uiso 1 1 calc R U . . .
C80 C 0.3415(3) 0.4370(6) 1.0243(4) 0.048(3) Uani 1 1 d . . . . .
H80A H 0.360650 0.406812 1.032259 0.058 Uiso 1 1 calc R U . . .
H80B H 0.323289 0.400920 1.013305 0.058 Uiso 1 1 calc R U . . .
N10 N 0.0513(2) 0.4194(6) 1.2060(4) 0.055(3) Uani 1 1 d . . . . .
C79 C 0.3003(3) 0.4901(6) 0.9470(4) 0.039(2) Uani 1 1 d . . . . .
C49 C 0.2150(3) -0.4243(7) 1.4454(5) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.230212 -0.439349 1.440084 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4322(3) -0.1379(7) 1.4412(4) 0.053(3) Uani 1 1 d . . . . .
H28 H 0.445669 -0.178750 1.460336 0.064 Uiso 1 1 calc R U . . .
N16 N 0.0215(3) 0.7789(6) 1.0932(4) 0.065(3) Uani 1 1 d . . . . .
C90 C 0.2234(3) 0.6198(6) 0.8363(4) 0.041(2) Uani 1 1 d . . . . .
N18 N 0.0117(3) 0.5923(7) 1.1765(4) 0.068(3) Uani 1 1 d . . . . .
N6 N 0.2292(3) -0.2565(7) 1.6173(4) 0.062(3) Uani 1 1 d . . . . .
C2 C 0.1380(3) 0.3448(6) 1.0520(3) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.2838(2) 0.0177(6) 1.2506(3) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.276497 0.065632 1.235556 0.047 Uiso 1 1 calc R U . . .
O25 O -0.0305(2) 0.7998(6) 1.0237(4) 0.091(3) Uani 1 1 d . . . . .
N13 N 0.0787(3) 0.7398(7) 1.1321(5) 0.071(3) Uani 1 1 d . . . . .
N19 N -0.0049(3) 0.4589(7) 1.1764(4) 0.068(3) Uani 1 1 d . . . . .
N7 N -0.0071(2) 0.1593(6) 1.0410(4) 0.059(3) Uani 1 1 d . . . . .
N22 N -0.0598(2) 0.2240(6) 1.0076(5) 0.068(3) Uani 1 1 d . . . . .
C45 C 0.1601(3) -0.4156(7) 1.4190(4) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.137672 -0.426106 1.396222 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1129(3) 0.4413(6) 0.9905(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.096053 0.455751 0.960137 0.051 Uiso 1 1 calc R U . . .
C98 C 0.1496(3) 0.9000(6) 0.7971(4) 0.040(2) Uani 1 1 d . . . . .
H98 H 0.133647 0.930908 0.769353 0.047 Uiso 1 1 calc R U . . .
C81 C 0.1697(3) 1.0366(6) 0.9191(4) 0.047(3) Uani 1 1 d . . . . .
C89 C 0.2730(3) 0.5369(6) 0.8672(4) 0.047(3) Uani 1 1 d . . . . .
H89A H 0.257299 0.496341 0.860934 0.057 Uiso 1 1 calc R U . . .
H89B H 0.281905 0.523891 0.850349 0.057 Uiso 1 1 calc R U . . .
N8 N 0.0100(2) 0.2103(6) 1.1079(4) 0.060(3) Uani 1 1 d . . . . .
C46 C 0.1700(3) -0.3792(7) 1.4592(4) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.154016 -0.363373 1.462962 0.062 Uiso 1 1 calc R U . . .
C87 C 0.3575(3) 0.6697(6) 0.9847(4) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.1667(3) -0.2668(6) 1.2912(3) 0.038(2) Uani 1 1 d . . . . .
N15 N 0.0188(3) 0.8316(6) 1.0354(4) 0.071(3) Uani 1 1 d . . . . .
C101 C 0.3324(3) 0.5648(6) 0.9327(3) 0.039(2) Uani 1 1 d . . . . .
H101 H 0.339213 0.544299 0.914158 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1132(3) 0.3687(7) 1.0060(4) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.096426 0.333726 0.985608 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4669(3) -0.0457(7) 1.5079(4) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.1934(3) 0.5713(6) 1.0220(4) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.201090 0.546483 1.049726 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2135(3) -0.3261(6) 1.5372(4) 0.048(3) Uani 1 1 d . . . . .
N17 N 0.0194(3) 0.6938(7) 1.1459(4) 0.074(3) Uani 1 1 d . . . . .
C83 C 0.2044(3) 0.9426(6) 0.8501(4) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.1620(3) 0.3969(6) 1.0810(4) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.178547 0.381920 1.111423 0.045 Uiso 1 1 calc R U . . .
C93 C 0.1056(3) 0.8613(7) 0.8067(4) 0.049(3) Uani 1 1 d . . . . .
H93A H 0.093449 0.813603 0.801871 0.058 Uiso 1 1 calc R U . . .
H93B H 0.090648 0.895574 0.780767 0.058 Uiso 1 1 calc R U . . .
N11 N 0.0702(3) 0.5513(7) 1.2142(4) 0.063(3) Uani 1 1 d . . . . .
C99 C 0.1187(3) 0.9805(7) 0.8572(4) 0.045(3) Uani 1 1 d . . . . .
H99 H 0.101048 1.010502 0.830194 0.054 Uiso 1 1 calc R U . . .
C94 C 0.3898(3) 0.6407(7) 1.1213(4) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.2050(3) 0.6266(6) 0.9717(4) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.2154(3) 0.5888(7) 1.0126(4) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.237777 0.575156 1.033867 0.058 Uiso 1 1 calc R U . . .
C61 C 0.0896(3) 0.7256(7) 1.1054(5) 0.063(4) Uani 1 1 d . . . . .
N21 N -0.0454(2) 0.2565(7) 1.0771(5) 0.073(4) Uani 1 1 d . . . . .
C8 C 0.1374(3) 0.5766(6) 1.0037(4) 0.046(3) Uani 1 1 d . . . . .
H8A H 0.115081 0.587215 0.976059 0.055 Uiso 1 1 calc R U . . .
H8B H 0.142215 0.613563 1.027379 0.055 Uiso 1 1 calc R U . . .
C85 C 0.2821(2) 0.7955(5) 0.8717(4) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.2030(3) -0.3656(6) 1.4939(4) 0.047(3) Uani 1 1 d . . . . .
C102 C 0.3544(3) 0.5309(6) 0.9832(4) 0.042(2) Uani 1 1 d . . . . .
H102 H 0.372318 0.497699 0.988439 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3909(3) -0.0194(6) 1.3854(4) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.376736 0.020775 1.366498 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4374(2) -0.0625(7) 1.4594(4) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.4069(3) -0.1512(6) 1.3946(4) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.403566 -0.200746 1.382023 0.062 Uiso 1 1 calc R U . . .
C52 C 0.2060(4) -0.2296(8) 1.5763(5) 0.062(3) Uani 1 1 d . . . . .
H52 H 0.195109 -0.184521 1.575030 0.075 Uiso 1 1 calc R U . . .
C100 C 0.3816(3) 0.5082(7) 1.1005(4) 0.048(3) Uani 1 1 d . . . . .
H100 H 0.399972 0.474165 1.107972 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0875(3) 0.5826(8) 1.1999(4) 0.059(3) Uani 1 1 d . . . . .
N20 N -0.0245(3) 0.3460(7) 1.1413(4) 0.064(3) Uani 1 1 d . . . . .
C51 C 0.1962(3) -0.2598(6) 1.5360(5) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.178566 -0.238268 1.508008 0.066 Uiso 1 1 calc R U . . .
C55 C 0.0201(3) 0.1852(7) 1.0829(5) 0.059(3) Uani 1 1 d . . . . .
N12 N 0.0774(3) 0.6571(7) 1.1837(4) 0.070(3) Uani 1 1 d . . . . .
C91 C 0.1765(3) 0.7066(6) 0.7857(4) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.169173 0.714717 0.754253 0.048 Uiso 1 1 calc R U . . .
H91B H 0.164873 0.661074 0.785501 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1907(3) -0.3227(6) 1.3058(4) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.206427 -0.316788 1.300197 0.058 Uiso 1 1 calc R U . . .
C42 C 0.1914(3) -0.3869(6) 1.3287(4) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.207743 -0.424437 1.338680 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1503(3) 0.6218(8) 0.9524(5) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.127675 0.632655 0.931609 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1681(3) -0.3973(6) 1.3374(4) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.4153(3) -0.0060(7) 1.4304(4) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.417228 0.043451 1.442387 0.065 Uiso 1 1 calc R U . . .
C57 C 0.0572(3) 0.3584(8) 1.1873(4) 0.054(3) Uani 1 1 d . . . . .
C56 C 0.0337(3) 0.2284(7) 1.1578(5) 0.063(4) Uani 1 1 d . . . . .
H56A H 0.029765 0.192901 1.175025 0.076 Uiso 1 1 calc R U . . .
H56B H 0.056258 0.219596 1.167798 0.076 Uiso 1 1 calc R U . . .
C84 C 0.2313(3) 0.8744(5) 0.8200(4) 0.041(2) Uani 1 1 d . . . . .
H84A H 0.221415 0.880332 0.787317 0.049 Uiso 1 1 calc R U . . .
H84B H 0.247044 0.916765 0.836527 0.049 Uiso 1 1 calc R U . . .
C73 C 0.0087(3) 0.3275(9) 1.1800(5) 0.065(4) Uani 1 1 d . . . . .
H73 H 0.008941 0.288008 1.199789 0.078 Uiso 1 1 calc R U . . .
N4 N 0.5246(3) -0.0102(9) 1.5972(4) 0.080(4) Uani 1 1 d . . . . .
C26 C 0.3635(2) -0.1032(7) 1.3164(4) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.362820 -0.158197 1.309660 0.060 Uiso 1 1 calc R U . . .
H26B H 0.371601 -0.075258 1.301528 0.060 Uiso 1 1 calc R U . . .
C88 C 0.3952(3) 0.6037(8) 1.0599(4) 0.052(3) Uani 1 1 d . . . . .
H88A H 0.405542 0.654766 1.067751 0.063 Uiso 1 1 calc R U . . .
H88B H 0.411700 0.565934 1.065637 0.063 Uiso 1 1 calc R U . . .
C54 C 0.2388(3) -0.3543(7) 1.5803(4) 0.058(3) Uani 1 1 d . . . . .
H54 H 0.250702 -0.398045 1.582627 0.070 Uiso 1 1 calc R U . . .
C48 C 0.2262(3) -0.3907(7) 1.4865(4) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.248932 -0.384319 1.509553 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3162(3) -0.0069(7) 1.2703(4) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.329837 0.022302 1.266148 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1710(4) 0.6404(8) 0.9403(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.162259 0.661887 0.911367 0.080 Uiso 1 1 calc R U . . .
C82 C 0.1620(3) 1.0208(6) 0.8459(4) 0.051(3) Uani 1 1 d . . . . .
H82A H 0.179996 1.058571 0.860640 0.061 Uiso 1 1 calc R U . . .
H82B H 0.143504 1.042450 0.816540 0.061 Uiso 1 1 calc R U . . .
C63 C -0.0003(3) 0.8038(8) 1.0491(6) 0.072(4) Uani 1 1 d . . . . .
C92 C 0.1430(3) 0.7695(7) 0.8062(4) 0.047(3) Uani 1 1 d . . . . .
C78 C 0.0535(3) 0.8325(7) 1.0731(5) 0.070(4) Uani 1 1 d . . . . .
H78 H 0.062900 0.885034 1.078798 0.084 Uiso 1 1 calc R U . . .
C69 C -0.0635(3) 0.2791(9) 1.0316(6) 0.066(4) Uani 1 1 d . . . . .
C65 C -0.0042(4) 0.6435(9) 1.1412(5) 0.068(4) Uani 1 1 d . . . . .
C14 C 0.2288(4) 0.6533(7) 0.9636(5) 0.059(3) Uani 1 1 d . . . . .
C53 C 0.2469(3) -0.3192(8) 1.6198(4) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.264576 -0.338142 1.648576 0.077 Uiso 1 1 calc R U . . .
C44 C 0.1704(4) -0.4650(7) 1.3654(4) 0.060(3) Uani 1 1 d . . . . .
H44A H 0.185807 -0.503504 1.368391 0.072 Uiso 1 1 calc R U . . .
H44B H 0.148719 -0.489337 1.350023 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4677(3) 0.0175(10) 1.5313(5) 0.078(5) Uani 1 1 d . . . . .
H36 H 0.449128 0.049309 1.518722 0.093 Uiso 1 1 calc R U . . .
C39 C 0.1433(3) -0.2769(7) 1.2986(4) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.126580 -0.239978 1.287986 0.070 Uiso 1 1 calc R U . . .
N2 N 0.2760(5) 0.7132(10) 0.9525(7) 0.101(6) Uani 1 1 d . . . . .
C33 C 0.4957(3) -0.0920(7) 1.5301(4) 0.061(3) Uani 1 1 d . . . . .
H33 H 0.496351 -0.135745 1.515459 0.073 Uiso 1 1 calc R U . . .
C60 C 0.0963(3) 0.7125(9) 1.1782(6) 0.078(5) Uani 1 1 d . . . . .
H60A H 0.102031 0.756389 1.198635 0.094 Uiso 1 1 calc R U . . .
H60B H 0.116927 0.688269 1.187280 0.094 Uiso 1 1 calc R U . . .
C77 C 0.0551(3) 0.8027(7) 1.1140(5) 0.070(4) Uani 1 1 d . . . . .
H77 H 0.062345 0.843531 1.137251 0.084 Uiso 1 1 calc R U . . .
C75 C 0.0467(3) 0.6083(9) 1.2100(5) 0.066(4) Uani 1 1 d . . . . .
H75 H 0.052151 0.620139 1.240402 0.079 Uiso 1 1 calc R U . . .
C71 C -0.0369(3) 0.1652(7) 1.0379(5) 0.062(4) Uani 1 1 d . . . . .
H71 H -0.048059 0.114566 1.030395 0.074 Uiso 1 1 calc R U . . .
C67 C -0.0328(3) 0.4195(9) 1.1404(5) 0.061(3) Uani 1 1 d . . . . .
C15 C 0.2198(4) 0.7120(9) 0.9306(5) 0.070(4) Uani 1 1 d . . . . .
H15 H 0.198414 0.732779 0.911679 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5233(3) -0.0712(10) 1.5747(5) 0.075(4) Uani 1 1 d . . . . .
H34 H 0.542081 -0.103078 1.589195 0.090 Uiso 1 1 calc R U . . .
C40 C 0.1443(4) -0.3415(8) 1.3218(5) 0.067(4) Uani 1 1 d . . . . .
H40 H 0.128330 -0.347308 1.326960 0.080 Uiso 1 1 calc R U . . .
C74 C 0.0224(3) 0.4061(9) 1.2056(5) 0.068(4) Uani 1 1 d . . . . .
H74 H 0.028491 0.403697 1.237066 0.081 Uiso 1 1 calc R U . . .
C72 C -0.0247(3) 0.1912(8) 1.0855(6) 0.075(4) Uani 1 1 d . . . . .
H72 H -0.026930 0.149636 1.102150 0.090 Uiso 1 1 calc R U . . .
C62 C -0.0049(3) 0.1235(8) 1.0068(6) 0.085(5) Uani 1 1 d . . . . .
H62A H -0.016237 0.073623 0.998347 0.102 Uiso 1 1 calc R U . . .
H62B H 0.018431 0.113256 1.020948 0.102 Uiso 1 1 calc R U . . .
C70 C 0.0845(3) 0.7865(9) 1.0411(6) 0.090(6) Uani 1 1 d . . . . .
H70A H 0.102549 0.749934 1.051853 0.108 Uiso 1 1 calc R U . . .
H70B H 0.093652 0.838669 1.046553 0.108 Uiso 1 1 calc R U . . .
C66 C -0.0051(4) 0.5423(10) 1.1872(6) 0.080(4) Uani 1 1 d . . . . .
H66A H -0.028097 0.559402 1.170107 0.096 Uiso 1 1 calc R U . . .
H66B H 0.005047 0.547066 1.219980 0.096 Uiso 1 1 calc R U . . .
C64 C 0.0091(4) 0.7692(10) 1.1210(6) 0.088(5) Uani 1 1 d . . . . .
H64A H -0.015064 0.772337 1.100795 0.106 Uiso 1 1 calc R U . . .
H64B H 0.017533 0.811274 1.143374 0.106 Uiso 1 1 calc R U . . .
C76 C 0.0524(3) 0.6805(8) 1.1896(5) 0.072(4) Uani 1 1 d . . . . .
H76 H 0.059782 0.725607 1.210292 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2830(5) 0.6564(11) 0.9820(9) 0.115(8) Uani 1 1 d . . . . .
H17 H 0.304495 0.636041 0.999807 0.138 Uiso 1 1 calc R U . . .
C35 C 0.4980(4) 0.0332(10) 1.5758(5) 0.082(5) Uani 1 1 d . . . . .
H35 H 0.498934 0.078295 1.590755 0.098 Uiso 1 1 calc R U . . .
C58 C 0.0766(3) 0.4759(9) 1.2345(4) 0.070(4) Uani 1 1 d . . . . .
H58A H 0.079263 0.480644 1.263397 0.084 Uiso 1 1 calc R U . . .
H58B H 0.097540 0.456872 1.241971 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2457(6) 0.7369(10) 0.9284(6) 0.094(6) Uani 1 1 d . . . . .
H16 H 0.240043 0.775459 0.906688 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2605(4) 0.6259(9) 0.9879(6) 0.083(5) Uani 1 1 d . . . . .
H18 H 0.267078 0.585610 1.009020 0.100 Uiso 1 1 calc R U . . .
C68 C -0.0484(4) 0.2903(9) 1.1114(7) 0.087(5) Uani 1 1 d . . . . .
H68A H -0.070284 0.314164 1.095173 0.105 Uiso 1 1 calc R U . . .
H68B H -0.047517 0.248331 1.130172 0.105 Uiso 1 1 calc R U . . .
O17 O 0.0367(3) 0.0399(6) 1.1310(4) 0.092(3) Uani 1 1 d . U . . .
H17A H 0.024596 0.079847 1.124353 0.137 Uiso 1 1 d R U . . .
H17B H 0.042486 0.025637 1.157423 0.137 Uiso 1 1 d 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
O7 U1 U3 35.05(15) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 79.7(2) . . ?
O7 U1 O8 70.0(2) . . ?
O7 U1 O16 147.2(2) . . ?
O10 U1 U3 107.96(16) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 70.9(2) . . ?
O12 U1 U3 112.88(16) . . ?
O12 U1 O16 67.6(2) . . ?
O8 U1 U3 36.29(16) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O16 142.0(2) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O7 91.1(3) . . ?
O2 U1 O10 91.1(3) . . ?
O2 U1 O12 87.9(3) . . ?
O2 U1 O8 87.2(3) . . ?
O2 U1 O1 175.7(3) . . ?
O2 U1 O16 85.4(3) . . ?
O1 U1 U3 102.7(2) . . ?
O1 U1 O7 92.4(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O12 90.2(3) . . ?
O1 U1 O8 96.4(3) . . ?
O1 U1 O16 90.3(3) . . ?
O16 U1 U3 167.0(2) . . ?
O7 U2 U3 35.16(16) . . ?
O7 U2 O13 85.8(2) . . ?
O7 U2 O14 163.8(2) . . ?
O7 U2 O15 143.3(2) . . ?
O7 U2 O9 73.2(2) . . ?
O7 U2 C37 169.3(3) . . ?
O13 U2 U3 120.88(19) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.6(2) . . ?
O13 U2 C37 103.8(3) . . ?
O14 U2 U3 161.05(15) . . ?
O14 U2 C37 25.9(2) . . ?
O3 U2 U3 91.6(2) . . ?
O3 U2 O7 94.2(3) . . ?
O3 U2 O13 89.6(3) . . ?
O3 U2 O14 87.5(3) . . ?
O3 U2 O15 95.3(3) . . ?
O3 U2 O9 89.1(3) . . ?
O3 U2 C37 90.7(3) . . ?
O15 U2 U3 109.10(16) . . ?
O15 U2 O14 52.2(2) . . ?
O15 U2 C37 26.4(2) . . ?
O4 U2 U3 93.2(3) . . ?
O4 U2 O7 89.4(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O3 175.2(4) . . ?
O4 U2 O15 83.6(3) . . ?
O4 U2 O9 94.9(4) . . ?
O4 U2 C37 86.2(3) . . ?
O9 U2 U3 38.01(18) . . ?
O9 U2 O13 158.8(3) . . ?
O9 U2 O14 123.0(2) . . ?
O9 U2 O15 71.6(2) . . ?
O9 U2 C37 97.4(3) . . ?
C37 U2 U3 135.29(19) . . ?
U2 U3 U1 69.111(10) . . ?
O7 U3 U1 35.03(15) . . ?
O7 U3 U2 34.42(16) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O18 144.7(2) . . ?
O7 U3 O9 71.3(2) . . ?
O7 U3 O17 143.1(3) . . ?
O8 U3 U1 37.23(16) . . ?
O8 U3 U2 105.26(15) . . ?
O8 U3 O18 74.2(2) . . ?
O8 U3 O9 142.2(2) . . ?
O8 U3 O17 145.7(3) . . ?
O6 U3 U1 84.9(3) . . ?
O6 U3 U2 91.4(2) . . ?
O6 U3 O7 91.4(3) . . ?
O6 U3 O8 92.6(3) . . ?
O6 U3 O18 85.2(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O5 175.0(4) . . ?
O6 U3 O17 91.3(4) . . ?
O18 U3 U1 109.78(17) . . ?
O18 U3 U2 176.4(2) . . ?
O18 U3 O17 72.1(3) . . ?
O9 U3 U1 105.68(17) . . ?
O9 U3 U2 36.90(17) . . ?
O9 U3 O18 143.5(2) . . ?
O9 U3 O17 71.9(3) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.4(3) . . ?
O5 U3 O7 93.5(3) . . ?
O5 U3 O8 89.5(4) . . ?
O5 U3 O18 91.1(3) . . ?
O5 U3 O9 91.3(4) . . ?
O5 U3 O17 84.5(4) . . ?
O17 U3 U1 175.6(2) . . ?
O17 U3 U2 108.7(2) . . ?
U1 O7 U3 109.9(3) . . ?
U2 O7 U1 138.4(3) . . ?
U2 O7 U3 110.4(3) . . ?
C1 O10 U1 130.9(6) . . ?
C19 O12 U1 142.3(6) . . ?
C19 O13 U2 133.3(6) . . ?
U3 O8 U1 106.5(3) . . ?
C37 O14 U2 93.1(6) . . ?
C37 O15 U2 94.0(6) . . ?
C55 O18 U3 126.5(7) . . ?
U1 O16 H16A 110.4 . . ?
U1 O16 H16B 109.9 . . ?
H16A O16 H16B 103.4 . . ?
U2 O9 U3 105.1(3) . . ?
C99 N35 C93 124.2(9) . . ?
C94 N35 C93 121.2(10) 7_567 . ?
C94 N35 C99 112.6(9) 7_567 . ?
C87 N29 C86 122.7(9) . . ?
C87 N29 C101 114.0(9) . . ?
C101 N29 C86 122.5(9) . . ?
C83 N26 C97 110.1(8) . . ?
C83 N26 C84 122.2(8) . . ?
C84 N26 C97 121.6(8) . . ?
C79 N38 C89 122.6(9) . . ?
C79 N38 C101 113.0(8) . . ?
C89 N38 C101 120.7(8) . . ?
C86 N28 C95 124.9(8) . . ?
C85 N28 C95 110.4(8) . . ?
C85 N28 C86 122.0(8) . . ?
O12 C19 O13 117.0(7) . . ?
O12 C19 C20 124.8(8) . . ?
O13 C19 C20 118.2(8) . . ?
C91 N33 C97 122.7(8) . . ?
C92 N33 C97 110.9(9) . . ?
C92 N33 C91 122.5(9) . . ?
C90 N32 C96 111.6(8) . . ?
C90 N32 C91 119.9(8) . . ?
C91 N32 C96 123.6(8) . . ?
C93 N34 C98 123.0(9) . . ?
C92 N34 C98 111.4(9) . . ?
C92 N34 C93 124.4(9) . . ?
C95 N31 C89 124.6(9) . . ?
C90 N31 C95 111.7(8) . . ?
C90 N31 C89 122.6(8) . . ?
C13 N1 C8 122.8(9) . . ?
C13 N1 C9 119.7(10) . . ?
C9 N1 C8 117.4(9) . . ?
C49 N5 C44 120.3(10) . . ?
C45 N5 C49 121.2(11) . . ?
C45 N5 C44 118.1(11) . . ?
C80 N23 C100 123.9(10) . . ?
C81 N23 C80 121.7(10) 7_567 . ?
C81 N23 C100 112.6(9) 7_567 . ?
C79 N37 C80 121.2(9) . . ?
C79 N37 C102 112.2(9) . . ?
C102 N37 C80 125.6(9) . . ?
C94 N36 C100 112.0(9) . . ?
C94 N36 C88 121.7(10) . . ?
C88 N36 C100 123.6(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(9) . . ?
C85 N27 C96 112.1(8) . . ?
C85 N27 C84 124.4(8) . . ?
C84 N27 C96 122.6(8) . . ?
C81 N24 C99 113.3(9) . . ?
C81 N24 C82 121.9(9) . . ?
C82 N24 C99 123.5(9) . . ?
C31 N3 C27 121.2(10) . . ?
C31 N3 C26 120.0(9) . . ?
C27 N3 C26 118.3(9) . . ?
C22 C23 C26 120.7(9) . . ?
C22 C23 C24 119.6(9) . . ?
C24 C23 C26 119.5(10) . . ?
C98 N25 C82 120.3(9) . . ?
C83 N25 C98 112.5(9) . . ?
C83 N25 C82 121.1(9) . . ?
O14 C37 U2 61.0(5) . . ?
O14 C37 O15 120.6(9) . . ?
O14 C37 C38 122.4(9) . . ?
O15 C37 U2 59.6(5) . . ?
O15 C37 C38 117.0(9) . . ?
C38 C37 U2 174.7(7) . . ?
C57 N9 C56 121.1(10) . . ?
C57 N9 C73 112.7(12) . . ?
C56 N9 C73 121.6(10) . . ?
N28 C95 H95 111.1 . . ?
N28 C95 C96 104.8(8) . . ?
N31 C95 N28 113.9(8) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 104.5(8) . . ?
C96 C95 H95 111.1 . . ?
N32 C96 C95 103.3(8) . . ?
N32 C96 H96 111.9 . . ?
N27 C96 N32 114.6(8) . . ?
N27 C96 C95 102.6(8) . . ?
N27 C96 H96 111.9 . . ?
C95 C96 H96 111.9 . . ?
N26 C97 H97 111.0 . . ?
N26 C97 C98 105.0(8) . . ?
N33 C97 N26 113.8(8) . . ?
N33 C97 H97 111.0 . . ?
N33 C97 C98 104.7(8) . . ?
C98 C97 H97 111.0 . . ?
C6 C5 C8 120.2(10) . . ?
C4 C5 C6 120.3(9) . . ?
C4 C5 C8 119.3(9) . . ?
C87 N30 C102 112.4(8) . . ?
C87 N30 C88 121.4(10) . . ?
C88 N30 C102 124.1(10) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0(9) . . ?
C20 C21 H21 120.0 . . ?
C19 C20 C21 121.3(8) . . ?
C25 C20 C19 119.2(8) . . ?
C25 C20 C21 119.5(8) . . ?
C61 N14 C78 110.0(12) . . ?
C61 N14 C70 118.8(11) . . ?
C70 N14 C78 126.3(12) . . ?
N29 C86 N28 113.5(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
O10 C1 C2 115.8(9) . . ?
O11 C1 O10 123.5(10) . . ?
O11 C1 C2 120.6(10) . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.8(10) . . ?
C7 C6 H6 121.1 . . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
N37 C80 N23 115.4(9) . . ?
N37 C80 H80A 108.4 . . ?
N37 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
C57 N10 C74 112.6(11) . . ?
C57 N10 C58 120.6(10) . . ?
C58 N10 C74 124.2(12) . . ?
O26 C79 N38 125.0(10) . . ?
O26 C79 N37 126.9(10) . . ?
N37 C79 N38 108.1(9) . . ?
N5 C49 H49 119.4 . . ?
N5 C49 C48 121.3(10) . . ?
C48 C49 H49 119.4 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(10) . . ?
C63 N16 C77 113.1(12) . . ?
C63 N16 C64 117.6(11) . . ?
C77 N16 C64 121.4(13) . . ?
N32 C90 N31 108.6(8) . . ?
O31 C90 N32 126.6(11) . . ?
O31 C90 N31 124.8(10) . . ?
C65 N18 C75 113.7(13) . . ?
C65 N18 C66 122.9(13) . . ?
C66 N18 C75 121.0(13) . . ?
C52 N6 C53 117.3(11) . . ?
C3 C2 C1 120.8(9) . . ?
C7 C2 C1 121.5(9) . . ?
C7 C2 C3 117.7(9) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C61 N13 C60 122.0(12) . . ?
C61 N13 C77 112.2(13) . . ?
C60 N13 C77 123.1(14) . . ?
C67 N19 C74 111.1(12) . . ?
C67 N19 C66 123.6(12) . . ?
C74 N19 C66 124.7(13) . . ?
C55 N7 C71 111.4(12) . . ?
C55 N7 C62 123.2(11) . . ?
C71 N7 C62 125.1(11) . . ?
C69 N22 C71 110.9(13) . . ?
C69 N22 C70 121.3(12) . 5_567 ?
C71 N22 C70 124.0(13) . 5_567 ?
N5 C45 H45 120.1 . . ?
N5 C45 C46 119.9(12) . . ?
C46 C45 H45 120.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(10) . . ?
C3 C4 H4 120.4 . . ?
N34 C98 N25 113.5(8) . . ?
N34 C98 C97 103.7(8) . . ?
N34 C98 H98 112.0 . . ?
N25 C98 C97 102.8(8) . . ?
N25 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
N24 C81 N23 107.3(9) . 7_567 ?
O27 C81 N23 124.9(11) . 7_567 ?
O27 C81 N24 127.7(11) . . ?
N38 C89 N31 113.8(9) . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C55 N8 C56 122.4(10) . . ?
C55 N8 C72 111.4(13) . . ?
C72 N8 C56 122.9(12) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(11) . . ?
C47 C46 H46 119.5 . . ?
N29 C87 N30 107.8(9) . . ?
O30 C87 N29 127.5(11) . . ?
O30 C87 N30 124.3(11) . . ?
C43 C38 C37 119.7(9) . . ?
C39 C38 C37 120.6(9) . . ?
C39 C38 C43 119.6(10) . . ?
C63 N15 C78 111.8(13) . . ?
C63 N15 C62 123.3(12) . 5_567 ?
C78 N15 C62 122.3(12) . 5_567 ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 103.8(8) . . ?
N38 C101 N29 116.0(8) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 101.4(8) . . ?
C102 C101 H101 111.6 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(10) . . ?
C4 C3 H3 118.9 . . ?
C36 C32 C29 121.5(11) . . ?
C36 C32 C33 117.3(11) . . ?
C33 C32 C29 121.1(11) . . ?
N1 C13 H13 119.3 . . ?
N1 C13 C12 121.4(11) . . ?
C12 C13 H13 119.3 . . ?
C51 C50 C47 120.9(11) . . ?
C54 C50 C47 122.3(10) . . ?
C54 C50 C51 116.7(11) . . ?
C65 N17 C64 120.5(12) . . ?
C65 N17 C76 111.3(13) . . ?
C76 N17 C64 123.1(13) . . ?
O28 C83 N26 123.4(10) . . ?
O28 C83 N25 127.7(10) . . ?
N25 C83 N26 108.8(9) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 C6 122.6(10) . . ?
C2 C7 H7 118.7 . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.8(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C59 N11 C75 110.6(12) . . ?
C59 N11 C58 123.9(12) . . ?
C58 N11 C75 125.2(12) . . ?
N35 C99 N24 114.0(9) . . ?
N35 C99 H99 111.9 . . ?
N35 C99 C100 103.8(9) . 7_567 ?
N24 C99 H99 111.9 . . ?
N24 C99 C100 102.6(8) . 7_567 ?
C100 C99 H99 111.9 7_567 . ?
N35 C94 N36 107.7(10) 7_567 . ?
O33 C94 N35 127.4(11) . 7_567 ?
O33 C94 N36 124.9(11) . . ?
C12 C11 C14 121.7(12) . . ?
C10 C11 C12 116.1(11) . . ?
C10 C11 C14 122.1(11) . . ?
C13 C12 C11 121.2(11) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O21 C61 N14 127.1(15) . . ?
O21 C61 N13 125.1(14) . . ?
N13 C61 N14 107.9(12) . . ?
C69 N21 C72 110.5(14) . . ?
C69 N21 C68 125.0(12) . . ?
C72 N21 C68 124.3(14) . . ?
N1 C8 C5 113.5(8) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O29 C85 N28 125.8(9) . . ?
O29 C85 N27 124.1(9) . . ?
N27 C85 N28 109.9(8) . . ?
C46 C47 C50 120.8(10) . . ?
C46 C47 C48 117.3(11) . . ?
C48 C47 C50 121.9(11) . . ?
N37 C102 N30 114.8(8) . . ?
N37 C102 C101 105.1(9) . . ?
N37 C102 H102 111.5 . . ?
N30 C102 C101 101.9(8) . . ?
N30 C102 H102 111.5 . . ?
C101 C102 H102 111.5 . . ?
N3 C31 H31 120.0 . . ?
C30 C31 N3 120.1(10) . . ?
C30 C31 H31 120.0 . . ?
C28 C29 C32 120.1(9) . . ?
C30 C29 C28 117.4(10) . . ?
C30 C29 C32 122.4(11) . . ?
N3 C27 C28 119.1(10) . . ?
N3 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N6 C52 H52 116.7 . . ?
N6 C52 C51 126.5(13) . . ?
C51 C52 H52 116.7 . . ?
N23 C100 N36 114.0(9) . . ?
N23 C100 C99 104.2(9) . 7_567 ?
N23 C100 H100 111.5 . . ?
N36 C100 C99 103.7(9) . 7_567 ?
N36 C100 H100 111.5 . . ?
C99 C100 H100 111.5 7_567 . ?
O20 C59 N11 126.1(14) . . ?
O20 C59 N12 121.9(13) . . ?
N11 C59 N12 112.0(12) . . ?
C67 N20 C73 113.6(13) . . ?
C67 N20 C68 121.5(12) . . ?
C68 N20 C73 124.0(13) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.7(13) . . ?
C52 C51 H51 121.2 . . ?
O18 C55 N7 124.1(14) . . ?
O18 C55 N8 127.2(13) . . ?
N8 C55 N7 108.6(11) . . ?
C59 N12 C60 124.8(12) . . ?
C59 N12 C76 109.2(12) . . ?
C60 N12 C76 122.5(12) . . ?
N33 C91 N32 113.9(8) . . ?
N33 C91 H91A 108.8 . . ?
N33 C91 H91B 108.8 . . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.6(10) . . ?
C42 C43 H43 120.2 . . ?
C43 C42 H42 119.3 . . ?
C43 C42 C41 121.4(10) . . ?
C41 C42 H42 119.3 . . ?
N1 C9 H9 118.9 . . ?
N1 C9 C10 122.2(12) . . ?
C10 C9 H9 118.9 . . ?
C42 C41 C44 120.9(11) . . ?
C40 C41 C42 117.4(10) . . ?
C40 C41 C44 121.6(11) . . ?
C31 C30 C29 122.2(11) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
O19 C57 N9 125.6(13) . . ?
O19 C57 N10 127.0(12) . . ?
N10 C57 N9 107.4(10) . . ?
N9 C56 N8 113.4(10) . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N26 C84 H84A 108.7 . . ?
N26 C84 H84B 108.7 . . ?
N27 C84 N26 114.4(7) . . ?
N27 C84 H84A 108.7 . . ?
N27 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
N9 C73 H73 111.2 . . ?
N9 C73 C74 103.9(11) . . ?
N20 C73 N9 115.6(11) . . ?
N20 C73 H73 111.2 . . ?
N20 C73 C74 103.2(11) . . ?
C74 C73 H73 111.2 . . ?
C35 N4 C34 116.2(13) . . ?
N3 C26 C23 111.9(8) . . ?
N3 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
N30 C88 N36 113.6(9) . . ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C50 C54 H54 119.4 . . ?
C53 C54 C50 121.1(12) . . ?
C53 C54 H54 119.4 . . ?
C49 C48 C47 119.2(12) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(11) . . ?
C9 C10 H10 120.4 . . ?
N24 C82 N25 112.7(9) . . ?
N24 C82 H82A 109.0 . . ?
N24 C82 H82B 109.0 . . ?
N25 C82 H82A 109.0 . . ?
N25 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
N16 C63 N15 106.3(11) . . ?
O25 C63 N16 129.3(16) . . ?
O25 C63 N15 124.2(16) . . ?
N34 C92 N33 109.0(9) . . ?
O32 C92 N33 124.8(11) . . ?
O32 C92 N34 126.2(10) . . ?
N14 C78 H78 111.6 . . ?
N14 C78 C77 104.8(11) . . ?
N15 C78 N14 112.7(11) . . ?
N15 C78 H78 111.6 . . ?
N15 C78 C77 104.1(12) . . ?
C77 C78 H78 111.6 . . ?
O22 C69 N22 126.7(15) . . ?
O22 C69 N21 124.5(14) . . ?
N21 C69 N22 108.6(13) . . ?
O24 C65 N18 128.2(15) . . ?
O24 C65 N17 123.7(15) . . ?
N18 C65 N17 108.2(12) . . ?
C15 C14 C11 120.5(13) . . ?
C18 C14 C11 122.8(13) . . ?
C18 C14 C15 116.7(13) . . ?
N6 C53 C54 120.5(12) . . ?
N6 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N5 C44 H44A 110.0 . . ?
N5 C44 H44B 110.0 . . ?
C41 C44 N5 108.6(9) . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C32 C36 H36 121.2 . . ?
C32 C36 C35 117.7(13) . . ?
C35 C36 H36 121.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(11) . . ?
C40 C39 H39 119.9 . . ?
C16 N2 C17 114.5(14) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(12) . . ?
C34 C33 H33 120.6 . . ?
N13 C60 N12 112.6(11) . . ?
N13 C60 H60A 109.1 . . ?
N13 C60 H60B 109.1 . . ?
N12 C60 H60A 109.1 . . ?
N12 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
N16 C77 N13 114.3(11) . . ?
N16 C77 C78 103.3(11) . . ?
N16 C77 H77 111.5 . . ?
N13 C77 C78 104.1(12) . . ?
N13 C77 H77 111.5 . . ?
C78 C77 H77 111.5 . . ?
N18 C75 N11 117.3(11) . . ?
N18 C75 H75 110.9 . . ?
N18 C75 C76 103.4(12) . . ?
N11 C75 H75 110.9 . . ?
N11 C75 C76 102.7(11) . . ?
C76 C75 H75 110.9 . . ?
N7 C71 H71 110.7 . . ?
N7 C71 C72 103.9(11) . . ?
N22 C71 N7 115.6(11) . . ?
N22 C71 H71 110.7 . . ?
N22 C71 C72 104.8(12) . . ?
C72 C71 H71 110.7 . . ?
O23 C67 N19 122.5(14) . . ?
O23 C67 N20 129.0(14) . . ?
N20 C67 N19 108.5(12) . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.1(15) . . ?
C16 C15 H15 122.5 . . ?
N4 C34 C33 124.3(13) . . ?
N4 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C41 C40 C39 121.8(12) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
N10 C74 C73 102.8(11) . . ?
N10 C74 H74 112.0 . . ?
N19 C74 N10 114.2(11) . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 112.0 . . ?
C73 C74 H74 112.0 . . ?
N8 C72 C71 103.4(12) . . ?
N8 C72 H72 111.4 . . ?
N21 C72 N8 114.7(11) . . ?
N21 C72 C71 104.1(12) . . ?
N21 C72 H72 111.4 . . ?
C71 C72 H72 111.4 . . ?
N7 C62 N15 115.7(11) . 5_567 ?
N7 C62 H62A 108.4 . . ?
N7 C62 H62B 108.4 . . ?
N15 C62 H62A 108.4 5_567 . ?
N15 C62 H62B 108.4 5_567 . ?
H62A C62 H62B 107.4 . . ?
N14 C70 N22 113.9(11) . 5_567 ?
N14 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
N22 C70 H70A 108.8 5_567 . ?
N22 C70 H70B 108.8 5_567 . ?
H70A C70 H70B 107.7 . . ?
N18 C66 N19 114.7(11) . . ?
N18 C66 H66A 108.6 . . ?
N18 C66 H66B 108.6 . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
N16 C64 N17 112.0(11) . . ?
N16 C64 H64A 109.2 . . ?
N16 C64 H64B 109.2 . . ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
N17 C76 C75 103.0(11) . . ?
N17 C76 H76 111.3 . . ?
N12 C76 N17 113.9(13) . . ?
N12 C76 C75 105.5(11) . . ?
N12 C76 H76 111.3 . . ?
C75 C76 H76 111.3 . . ?
N2 C17 H17 118.0 . . ?
N2 C17 C18 124(2) . . ?
C18 C17 H17 118.0 . . ?
N4 C35 C36 125.5(15) . . ?
N4 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
N11 C58 N10 114.7(10) . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
N2 C16 C15 128.3(16) . . ?
N2 C16 H16 115.8 . . ?
C15 C16 H16 115.8 . . ?
C14 C18 C17 121.4(18) . . ?
C14 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.7(12) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.5 . . ?
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 3.7212(6) . ?
U1 O7 2.272(6) . ?
U1 O10 2.395(6) . ?
U1 O12 2.449(6) . ?
U1 O8 2.348(6) . ?
U1 O2 1.779(7) . ?
U1 O1 1.780(7) . ?
U1 O16 2.482(7) . ?
U2 U3 3.6993(5) . ?
U2 O7 2.231(6) . ?
U2 O13 2.342(6) . ?
U2 O14 2.517(7) . ?
U2 O3 1.781(7) . ?
U2 O15 2.485(7) . ?
U2 O4 1.748(7) . ?
U2 O9 2.301(7) . ?
U2 C37 2.873(10) . ?
U3 O7 2.273(6) . ?
U3 O8 2.297(7) . ?
U3 O6 1.766(9) . ?
U3 O18 2.487(7) . ?
U3 O9 2.359(7) . ?
U3 O5 1.771(9) . ?
U3 O17 2.672(11) . ?
O10 C1 1.279(12) . ?
O12 C19 1.263(10) . ?
O13 C19 1.319(10) . ?
O14 C37 1.257(11) . ?
O15 C37 1.278(11) . ?
O18 C55 1.223(14) . ?
O16 H16A 0.8702 . ?
O16 H16B 0.8706 . ?
O23 C67 1.257(15) . ?
N35 C93 1.443(13) . ?
N35 C99 1.439(14) . ?
N35 C94 1.381(14) 7_567 ?
O26 C79 1.232(12) . ?
N29 C86 1.445(13) . ?
N29 C87 1.353(13) . ?
N29 C101 1.443(12) . ?
O29 C85 1.247(11) . ?
N26 C97 1.455(12) . ?
N26 C83 1.389(13) . ?
N26 C84 1.437(13) . ?
N38 C79 1.371(13) . ?
N38 C89 1.436(13) . ?
N38 C101 1.438(13) . ?
N28 C95 1.457(12) . ?
N28 C86 1.455(12) . ?
N28 C85 1.358(12) . ?
C19 C20 1.405(11) . ?
N33 C97 1.437(12) . ?
N33 C91 1.432(13) . ?
N33 C92 1.363(13) . ?
O19 C57 1.197(14) . ?
N32 C96 1.461(13) . ?
N32 C90 1.372(13) . ?
N32 C91 1.440(13) . ?
N34 C98 1.445(13) . ?
N34 C93 1.421(14) . ?
N34 C92 1.358(14) . ?
O28 C83 1.223(12) . ?
O32 C92 1.249(13) . ?
N31 C95 1.444(12) . ?
N31 C90 1.372(13) . ?
N31 C89 1.448(13) . ?
N1 C13 1.304(14) . ?
N1 C8 1.504(13) . ?
N1 C9 1.332(14) . ?
N5 C49 1.327(16) . ?
N5 C45 1.324(14) . ?
N5 C44 1.510(15) . ?
N23 C80 1.433(13) . ?
N23 C81 1.384(14) 7_567 ?
N23 C100 1.444(14) . ?
O33 C94 1.216(14) . ?
O11 C1 1.243(13) . ?
O31 C90 1.204(12) . ?
N37 C80 1.430(13) . ?
N37 C79 1.367(13) . ?
N37 C102 1.405(14) . ?
N36 C94 1.387(14) . ?
N36 C100 1.449(14) . ?
N36 C88 1.441(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(14) . ?
C22 C21 1.370(13) . ?
O30 C87 1.209(12) . ?
N27 C96 1.456(13) . ?
N27 C85 1.354(13) . ?
N27 C84 1.434(12) . ?
O21 C61 1.224(15) . ?
N24 C81 1.375(14) . ?
N24 C99 1.456(14) . ?
N24 C82 1.416(14) . ?
N3 C31 1.344(13) . ?
N3 C27 1.359(13) . ?
N3 C26 1.491(13) . ?
C23 C26 1.535(13) . ?
C23 C24 1.389(14) . ?
O20 C59 1.240(15) . ?
O27 C81 1.199(13) . ?
N25 C98 1.465(13) . ?
N25 C83 1.333(14) . ?
N25 C82 1.465(13) . ?
O24 C65 1.207(16) . ?
C37 C38 1.513(14) . ?
N9 C57 1.374(16) . ?
N9 C56 1.437(17) . ?
N9 C73 1.439(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.529(14) . ?
C96 H96 0.9800 . ?
C97 H97 0.9800 . ?
C97 C98 1.508(14) . ?
C5 C6 1.397(15) . ?
C5 C4 1.395(15) . ?
C5 C8 1.540(13) . ?
N30 C87 1.390(14) . ?
N30 C102 1.479(13) . ?
N30 C88 1.429(14) . ?
O22 C69 1.250(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.405(12) . ?
C20 C25 1.382(13) . ?
N14 C61 1.398(17) . ?
N14 C78 1.457(17) . ?
N14 C70 1.403(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C1 C2 1.486(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.411(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
N10 C57 1.372(16) . ?
N10 C74 1.457(16) . ?
N10 C58 1.428(18) . ?
C49 H49 0.9300 . ?
C49 C48 1.358(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.402(16) . ?
C28 C27 1.387(16) . ?
N16 C63 1.349(18) . ?
N16 C77 1.431(16) . ?
N16 C64 1.47(2) . ?
N18 C65 1.343(18) . ?
N18 C75 1.439(16) . ?
N18 C66 1.409(19) . ?
N6 C52 1.299(17) . ?
N6 C53 1.363(16) . ?
C2 C3 1.408(14) . ?
C2 C7 1.351(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.388(14) . ?
O25 C63 1.211(14) . ?
N13 C61 1.383(19) . ?
N13 C60 1.414(19) . ?
N13 C77 1.437(16) . ?
N19 C67 1.385(18) . ?
N19 C74 1.437(16) . ?
N19 C66 1.485(19) . ?
N7 C55 1.364(16) . ?
N7 C71 1.434(14) . ?
N7 C62 1.44(2) . ?
N22 C69 1.368(18) . ?
N22 C71 1.423(15) . ?
N22 C70 1.43(2) 5_567 ?
C45 H45 0.9300 . ?
C45 C46 1.367(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(14) . ?
C98 H98 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N8 C55 1.338(17) . ?
N8 C56 1.477(17) . ?
N8 C72 1.450(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.367(16) . ?
C38 C43 1.373(14) . ?
C38 C39 1.362(15) . ?
N15 C63 1.398(19) . ?
N15 C78 1.425(16) . ?
N15 C62 1.457(19) 5_567 ?
C101 H101 0.9800 . ?
C101 C102 1.565(14) . ?
C3 H3 0.9300 . ?
C32 C29 1.490(15) . ?
C32 C36 1.359(18) . ?
C32 C33 1.404(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(15) . ?
C50 C47 1.478(16) . ?
C50 C51 1.416(15) . ?
C50 C54 1.376(16) . ?
N17 C65 1.392(19) . ?
N17 C64 1.479(19) . ?
N17 C76 1.462(17) . ?
C7 H7 0.9300 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N11 C59 1.356(17) . ?
N11 C75 1.467(16) . ?
N11 C58 1.426(18) . ?
C99 H99 0.9800 . ?
C99 C100 1.549(15) 7_567 ?
C11 C12 1.392(16) . ?
C11 C10 1.387(18) . ?
C11 C14 1.461(16) . ?
C12 H12 0.9300 . ?
N21 C69 1.368(19) . ?
N21 C72 1.432(16) . ?
N21 C68 1.45(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C47 C48 1.404(16) . ?
C102 H102 0.9800 . ?
C31 H31 0.9300 . ?
C31 C30 1.341(16) . ?
C29 C30 1.366(14) . ?
C27 H27 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.328(17) . ?
C100 H100 0.9800 . ?
C59 N12 1.371(17) . ?
N20 C73 1.426(16) . ?
N20 C67 1.323(17) . ?
N20 C68 1.399(18) . ?
C51 H51 0.9300 . ?
N12 C60 1.437(18) . ?
N12 C76 1.449(17) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.364(14) . ?
C42 H42 0.9300 . ?
C42 C41 1.391(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(17) . ?
C41 C44 1.495(15) . ?
C41 C40 1.359(16) . ?
C30 H30 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C73 H73 0.9800 . ?
C73 C74 1.54(2) . ?
N4 C34 1.303(19) . ?
N4 C35 1.30(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.362(17) . ?
C48 H48 0.9300 . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C14 C15 1.410(18) . ?
C14 C18 1.36(2) . ?
C53 H53 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.424(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(16) . ?
N2 C17 1.33(3) . ?
N2 C16 1.28(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C77 H77 0.9800 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C74 H74 0.9800 . ?
C72 H72 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C76 H76 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.37(2) . ?
C35 H35 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8502 . ?
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 2.9(16) . . . . ?
U1 O10 C1 C2 -179.2(6) . . . . ?
U1 O12 C19 O13 -35.3(13) . . . . ?
U1 O12 C19 C20 146.7(8) . . . . ?
U2 O13 C19 O12 -31.6(12) . . . . ?
U2 O13 C19 C20 146.5(7) . . . . ?
U2 O14 C37 O15 -3.3(10) . . . . ?
U2 O14 C37 C38 175.3(8) . . . . ?
U2 O15 C37 O14 3.3(10) . . . . ?
U2 O15 C37 C38 -175.3(7) . . . . ?
U3 O18 C55 N7 -92.8(13) . . . . ?
U3 O18 C55 N8 87.8(14) . . . . ?
O10 C1 C2 C3 -174.4(10) . . . . ?
O10 C1 C2 C7 3.4(15) . . . . ?
O12 C19 C20 C21 155.3(9) . . . . ?
O12 C19 C20 C25 -27.5(14) . . . . ?
O13 C19 C20 C21 -22.6(13) . . . . ?
O13 C19 C20 C25 154.6(9) . . . . ?
O14 C37 C38 C43 -5.1(15) . . . . ?
O14 C37 C38 C39 178.0(11) . . . . ?
O15 C37 C38 C43 173.5(10) . . . . ?
O15 C37 C38 C39 -3.4(15) . . . . ?
N29 C101 C102 N37 122.8(8) . . . . ?
N29 C101 C102 N30 2.7(10) . . . . ?
N26 C97 C98 N34 -122.3(8) . . . . ?
N26 C97 C98 N25 -3.8(10) . . . . ?
N38 C101 C102 N37 2.1(10) . . . . ?
N38 C101 C102 N30 -118.0(8) . . . . ?
N28 C95 C96 N32 -116.8(8) . . . . ?
N28 C95 C96 N27 2.6(10) . . . . ?
C19 C20 C25 C24 -172.2(10) . . . . ?
N33 C97 C98 N34 -2.1(10) . . . . ?
N33 C97 C98 N25 116.4(8) . . . . ?
N31 C95 C96 N32 3.3(10) . . . . ?
N31 C95 C96 N27 122.7(8) . . . . ?
N1 C13 C12 C11 0.6(18) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
N5 C49 C48 C47 -2.1(17) . . . . ?
N5 C45 C46 C47 -2.3(18) . . . . ?
O11 C1 C2 C3 3.5(17) . . . . ?
O11 C1 C2 C7 -178.7(11) . . . . ?
C22 C23 C26 N3 -77.9(12) . . . . ?
C22 C23 C24 C25 2.2(16) . . . . ?
C22 C21 C20 C19 176.1(9) . . . . ?
C22 C21 C20 C25 -1.1(15) . . . . ?
N3 C31 C30 C29 2(2) . . . . ?
C23 C22 C21 C20 -2.3(15) . . . . ?
O20 C59 N12 C60 -17(2) . . . . ?
O20 C59 N12 C76 -175.7(12) . . . . ?
C37 C38 C43 C42 -178.6(11) . . . . ?
C37 C38 C39 C40 178.8(12) . . . . ?
N9 C73 C74 N10 -0.4(12) . . . . ?
N9 C73 C74 N19 118.6(11) . . . . ?
C95 N28 C86 N29 -84.1(12) . . . . ?
C95 N28 C85 O29 -171.1(10) . . . . ?
C95 N28 C85 N27 4.3(11) . . . . ?
C95 N31 C90 N32 -2.8(12) . . . . ?
C95 N31 C90 O31 177.2(10) . . . . ?
C95 N31 C89 N38 84.5(13) . . . . ?
C96 N32 C90 N31 5.2(11) . . . . ?
C96 N32 C90 O31 -174.9(10) . . . . ?
C96 N32 C91 N33 -83.9(11) . . . . ?
C96 N27 C85 O29 173.0(9) . . . . ?
C96 N27 C85 N28 -2.5(11) . . . . ?
C96 N27 C84 N26 76.3(12) . . . . ?
C97 N26 C83 O28 -177.5(9) . . . . ?
C97 N26 C83 N25 6.4(11) . . . . ?
C97 N26 C84 N27 -86.0(11) . . . . ?
C97 N33 C91 N32 76.5(12) . . . . ?
C97 N33 C92 N34 -5.0(12) . . . . ?
C97 N33 C92 O32 176.0(11) . . . . ?
C5 C6 C7 C2 -1.7(16) . . . . ?
C5 C4 C3 C2 1.0(17) . . . . ?
C21 C22 C23 C26 -173.9(9) . . . . ?
C21 C22 C23 C24 1.7(15) . . . . ?
C21 C20 C25 C24 5.0(15) . . . . ?
C20 C25 C24 C23 -5.6(17) . . . . ?
N14 C78 C77 N16 -111.3(10) . . . . ?
N14 C78 C77 N13 8.4(13) . . . . ?
C86 N29 C87 O30 5.6(16) . . . . ?
C86 N29 C87 N30 -167.9(8) . . . . ?
C86 N29 C101 N38 -82.8(11) . . . . ?
C86 N29 C101 C102 166.9(8) . . . . ?
C86 N28 C95 N31 80.6(12) . . . . ?
C86 N28 C95 C96 -165.8(9) . . . . ?
C86 N28 C85 O29 -9.0(16) . . . . ?
C86 N28 C85 N27 166.4(8) . . . . ?
C1 C2 C3 C4 178.1(10) . . . . ?
C1 C2 C7 C6 -177.7(10) . . . . ?
C6 C5 C4 C3 -2.7(16) . . . . ?
C6 C5 C8 N1 80.6(13) . . . . ?
C80 N23 C100 N36 82.7(13) . . . . ?
C80 N23 C100 C99 -165.0(10) . . . 7_567 ?
C80 N37 C79 O26 6.1(16) . . . . ?
C80 N37 C79 N38 -173.0(9) . . . . ?
C80 N37 C102 N30 -79.2(13) . . . . ?
C80 N37 C102 C101 169.7(9) . . . . ?
C79 N38 C89 N31 117.7(10) . . . . ?
C79 N38 C101 N29 -116.1(10) . . . . ?
C79 N38 C101 C102 -4.4(10) . . . . ?
C79 N37 C80 N23 -111.7(11) . . . . ?
C79 N37 C102 N30 111.8(10) . . . . ?
C79 N37 C102 C101 0.8(11) . . . . ?
C49 N5 C45 C46 2.5(17) . . . . ?
C49 N5 C44 C41 -81.6(13) . . . . ?
C28 C29 C30 C31 -4.9(19) . . . . ?
C90 N32 C96 N27 -116.0(9) . . . . ?
C90 N32 C96 C95 -5.2(11) . . . . ?
C90 N32 C91 N33 122.9(10) . . . . ?
C90 N31 C95 N28 113.3(10) . . . . ?
C90 N31 C95 C96 -0.5(11) . . . . ?
C90 N31 C89 N38 -109.0(11) . . . . ?
N18 C75 C76 N17 -1.9(13) . . . . ?
N18 C75 C76 N12 -121.6(11) . . . . ?
N6 C52 C51 C50 -3(2) . . . . ?
N7 C71 C72 N8 9.7(13) . . . . ?
N7 C71 C72 N21 129.8(10) . . . . ?
N22 C71 C72 N8 -112.0(10) . . . . ?
N22 C71 C72 N21 8.1(13) . . . . ?
C45 N5 C49 C48 -0.3(17) . . . . ?
C45 N5 C44 C41 92.0(13) . . . . ?
C45 C46 C47 C50 180.0(11) . . . . ?
C45 C46 C47 C48 -0.1(17) . . . . ?
C4 C5 C6 C7 3.0(16) . . . . ?
C4 C5 C8 N1 -104.1(12) . . . . ?
C98 N34 C93 N35 -79.9(13) . . . . ?
C98 N34 C92 N33 3.5(13) . . . . ?
C98 N34 C92 O32 -177.5(11) . . . . ?
C98 N25 C83 N26 -9.3(12) . . . . ?
C98 N25 C83 O28 174.8(10) . . . . ?
C98 N25 C82 N24 90.0(12) . . . . ?
C81 N23 C80 N37 114.5(12) 7_567 . . . ?
C81 N23 C100 N36 -112.3(11) 7_567 . . . ?
C81 N23 C100 C99 0.0(12) 7_567 . . 7_567 ?
C81 N24 C99 N35 -114.3(10) . . . . ?
C81 N24 C99 C100 -2.7(12) . . . 7_567 ?
C81 N24 C82 N25 110.9(12) . . . . ?
C89 N38 C79 O26 -15.7(16) . . . . ?
C89 N38 C79 N37 163.4(9) . . . . ?
C89 N38 C101 N29 85.1(11) . . . . ?
C89 N38 C101 C102 -163.1(8) . . . . ?
C89 N31 C95 N28 -78.9(12) . . . . ?
C89 N31 C95 C96 167.3(9) . . . . ?
C89 N31 C90 N32 -170.9(9) . . . . ?
C89 N31 C90 O31 9.1(17) . . . . ?
C46 C47 C48 C49 2.2(17) . . . . ?
C87 N29 C86 N28 -109.6(11) . . . . ?
C87 N29 C101 N38 107.2(10) . . . . ?
C87 N29 C101 C102 -3.1(11) . . . . ?
C87 N30 C102 N37 -114.7(10) . . . . ?
C87 N30 C102 C101 -1.8(11) . . . . ?
C87 N30 C88 N36 114.8(12) . . . . ?
C38 C43 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
N15 C78 C77 N16 7.3(13) . . . . ?
N15 C78 C77 N13 127.0(11) . . . . ?
C101 N29 C86 N28 81.3(12) . . . . ?
C101 N29 C87 O30 175.5(10) . . . . ?
C101 N29 C87 N30 2.0(11) . . . . ?
C101 N38 C79 O26 -174.0(9) . . . . ?
C101 N38 C79 N37 5.1(11) . . . . ?
C101 N38 C89 N31 -85.6(12) . . . . ?
C3 C2 C7 C6 0.1(16) . . . . ?
C32 C29 C30 C31 172.5(12) . . . . ?
C32 C36 C35 N4 -4(3) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C13 N1 C8 C5 -51.4(14) . . . . ?
C13 N1 C9 C10 -2(2) . . . . ?
C50 C47 C48 C49 -177.8(10) . . . . ?
C50 C54 C53 N6 2(2) . . . . ?
C83 N26 C97 N33 -115.2(9) . . . . ?
C83 N26 C97 C98 -1.2(10) . . . . ?
C83 N26 C84 N27 124.2(10) . . . . ?
C83 N25 C98 N34 119.5(10) . . . . ?
C83 N25 C98 C97 8.2(11) . . . . ?
C83 N25 C82 N24 -119.4(11) . . . . ?
C7 C2 C3 C4 0.3(17) . . . . ?
C93 N35 C99 N24 -83.4(13) . . . . ?
C93 N35 C99 C100 165.7(10) . . . 7_567 ?
C93 N34 C98 N25 80.1(13) . . . . ?
C93 N34 C98 C97 -169.1(9) . . . . ?
C93 N34 C92 N33 171.7(10) . . . . ?
C93 N34 C92 O32 -9.3(19) . . . . ?
N11 C59 N12 C60 162.2(13) . . . . ?
N11 C59 N12 C76 3.2(14) . . . . ?
N11 C75 C76 N17 120.6(11) . . . . ?
N11 C75 C76 N12 0.9(13) . . . . ?
C99 N35 C93 N34 86.4(14) . . . . ?
C99 N24 C81 N23 2.8(13) . . . 7_567 ?
C99 N24 C81 O27 -174.2(12) . . . . ?
C99 N24 C82 N25 -83.1(14) . . . . ?
C94 N35 C93 N34 -111.0(12) 7_567 . . . ?
C94 N35 C99 N24 112.7(11) 7_567 . . . ?
C94 N35 C99 C100 1.9(13) 7_567 . . 7_567 ?
C94 N36 C100 N23 116.1(11) . . . . ?
C94 N36 C100 C99 3.5(13) . . . 7_567 ?
C94 N36 C88 N30 -117.4(13) . . . . ?
C11 C14 C15 C16 175.4(12) . . . . ?
C11 C14 C18 C17 -174.9(14) . . . . ?
C12 C11 C10 C9 4.8(19) . . . . ?
C12 C11 C14 C15 -159.2(12) . . . . ?
C12 C11 C14 C18 18.4(19) . . . . ?
C61 N14 C78 N15 -123.1(12) . . . . ?
C61 N14 C78 C77 -10.5(13) . . . . ?
C61 N14 C70 N22 128.5(12) . . . 5_567 ?
C61 N13 C60 N12 -116.1(13) . . . . ?
C61 N13 C77 N16 108.1(14) . . . . ?
C61 N13 C77 C78 -3.8(14) . . . . ?
C8 N1 C13 C12 -174.9(10) . . . . ?
C8 N1 C9 C10 175.8(12) . . . . ?
C8 C5 C6 C7 178.2(9) . . . . ?
C8 C5 C4 C3 -178.0(10) . . . . ?
C85 N28 C95 N31 -117.9(9) . . . . ?
C85 N28 C95 C96 -4.3(10) . . . . ?
C85 N28 C86 N29 116.4(10) . . . . ?
C85 N27 C96 N32 110.9(9) . . . . ?
C85 N27 C96 C95 -0.2(10) . . . . ?
C85 N27 C84 N26 -115.5(10) . . . . ?
C47 C50 C51 C52 176.8(11) . . . . ?
C47 C50 C54 C53 -176.5(12) . . . . ?
C102 N37 C80 N23 80.3(14) . . . . ?
C102 N37 C79 O26 175.6(10) . . . . ?
C102 N37 C79 N38 -3.5(11) . . . . ?
C102 N30 C87 N29 0.0(11) . . . . ?
C102 N30 C87 O30 -173.7(10) . . . . ?
C102 N30 C88 N36 -82.9(14) . . . . ?
C31 N3 C27 C28 -1.8(18) . . . . ?
C31 N3 C26 C23 -55.7(14) . . . . ?
C29 C28 C27 N3 -1.5(18) . . . . ?
C29 C32 C36 C35 -174.1(13) . . . . ?
C29 C32 C33 C34 176.5(12) . . . . ?
C27 N3 C31 C30 1.7(18) . . . . ?
C27 N3 C26 C23 131.6(11) . . . . ?
C27 C28 C29 C32 -172.8(11) . . . . ?
C27 C28 C29 C30 4.7(18) . . . . ?
C52 N6 C53 C54 -4(2) . . . . ?
C100 N23 C80 N37 -81.8(14) . . . . ?
C100 N36 C94 N35 -4.8(13) . . . 7_567 ?
C100 N36 C94 O33 175.6(12) . . . . ?
C100 N36 C88 N30 82.8(15) . . . . ?
C59 N11 C75 N18 113.5(14) . . . . ?
C59 N11 C75 C76 0.9(13) . . . . ?
C59 N11 C58 N10 -110.0(14) . . . . ?
C59 N12 C60 N13 121.9(14) . . . . ?
C59 N12 C76 N17 -114.6(13) . . . . ?
C59 N12 C76 C75 -2.4(14) . . . . ?
N20 C73 C74 N10 -121.5(10) . . . . ?
N20 C73 C74 N19 -2.4(12) . . . . ?
C51 C50 C47 C46 -43.3(16) . . . . ?
C51 C50 C47 C48 136.7(12) . . . . ?
C51 C50 C54 C53 -0.6(19) . . . . ?
C55 N7 C71 N22 108.8(14) . . . . ?
C55 N7 C71 C72 -5.5(13) . . . . ?
C55 N7 C62 N15 -111.8(13) . . . 5_567 ?
C55 N8 C56 N9 122.0(11) . . . . ?
C55 N8 C72 N21 -124.1(14) . . . . ?
C55 N8 C72 C71 -11.5(13) . . . . ?
C91 N33 C97 N26 -83.1(11) . . . . ?
C91 N33 C97 C98 162.8(9) . . . . ?
C91 N33 C92 N34 -163.4(9) . . . . ?
C91 N33 C92 O32 17.5(17) . . . . ?
C91 N32 C96 N27 88.9(11) . . . . ?
C91 N32 C96 C95 -160.3(8) . . . . ?
C91 N32 C90 N31 161.3(9) . . . . ?
C91 N32 C90 O31 -18.7(16) . . . . ?
C43 C38 C39 C40 1.8(19) . . . . ?
C43 C42 C41 C44 -175.7(12) . . . . ?
C43 C42 C41 C40 1(2) . . . . ?
C42 C41 C44 N5 105.9(13) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C9 N1 C13 C12 2.5(17) . . . . ?
C9 N1 C8 C5 131.1(11) . . . . ?
C57 N9 C56 N8 -116.6(12) . . . . ?
C57 N9 C73 N20 117.0(13) . . . . ?
C57 N9 C73 C74 4.7(14) . . . . ?
C57 N10 C74 N19 -114.9(14) . . . . ?
C57 N10 C74 C73 -3.9(13) . . . . ?
C57 N10 C58 N11 110.6(13) . . . . ?
C56 N9 C57 O19 15(2) . . . . ?
C56 N9 C57 N10 -163.5(11) . . . . ?
C56 N9 C73 N20 -86.8(15) . . . . ?
C56 N9 C73 C74 160.8(11) . . . . ?
C56 N8 C55 O18 -12.2(18) . . . . ?
C56 N8 C55 N7 168.3(10) . . . . ?
C56 N8 C72 N21 76.2(17) . . . . ?
C56 N8 C72 C71 -171.2(10) . . . . ?
C84 N26 C97 N33 91.8(10) . . . . ?
C84 N26 C97 C98 -154.3(8) . . . . ?
C84 N26 C83 O28 -24.7(15) . . . . ?
C84 N26 C83 N25 159.2(9) . . . . ?
C84 N27 C96 N32 -79.5(11) . . . . ?
C84 N27 C96 C95 169.3(8) . . . . ?
C84 N27 C85 O29 3.7(16) . . . . ?
C84 N27 C85 N28 -171.8(9) . . . . ?
C73 N9 C57 O19 171.5(12) . . . . ?
C73 N9 C57 N10 -7.2(14) . . . . ?
C73 N9 C56 N8 89.2(14) . . . . ?
C73 N20 C67 O23 -175.8(12) . . . . ?
C73 N20 C67 N19 4.8(15) . . . . ?
C73 N20 C68 N21 -77.2(19) . . . . ?
C26 N3 C31 C30 -170.8(11) . . . . ?
C26 N3 C27 C28 170.8(11) . . . . ?
C26 C23 C24 C25 177.9(10) . . . . ?
C88 N36 C94 N35 -166.7(10) . . . 7_567 ?
C88 N36 C94 O33 13.7(19) . . . . ?
C88 N36 C100 N23 -82.4(13) . . . . ?
C88 N36 C100 C99 165.0(10) . . . 7_567 ?
C88 N30 C87 N29 164.2(9) . . . . ?
C88 N30 C87 O30 -9.5(16) . . . . ?
C88 N30 C102 N37 81.6(13) . . . . ?
C88 N30 C102 C101 -165.5(9) . . . . ?
C54 C50 C47 C46 132.3(13) . . . . ?
C54 C50 C47 C48 -47.6(17) . . . . ?
C54 C50 C51 C52 1.0(17) . . . . ?
C24 C23 C26 N3 106.5(12) . . . . ?
C10 C11 C12 C13 -4.2(17) . . . . ?
C10 C11 C14 C15 17.9(18) . . . . ?
C10 C11 C14 C18 -164.5(14) . . . . ?
C82 N24 C81 N23 170.2(10) . . . 7_567 ?
C82 N24 C81 O27 -6.9(19) . . . . ?
C82 N24 C99 N35 78.6(13) . . . . ?
C82 N24 C99 C100 -169.8(10) . . . 7_567 ?
C82 N25 C98 N34 -87.5(12) . . . . ?
C82 N25 C98 C97 161.2(9) . . . . ?
C82 N25 C83 N26 -162.1(9) . . . . ?
C82 N25 C83 O28 22.1(17) . . . . ?
C63 N16 C77 N13 -124.6(14) . . . . ?
C63 N16 C77 C78 -12.2(15) . . . . ?
C63 N16 C64 N17 132.9(13) . . . . ?
C63 N15 C78 N14 112.3(14) . . . . ?
C63 N15 C78 C77 -0.8(14) . . . . ?
C92 N33 C97 N26 118.5(10) . . . . ?
C92 N33 C97 C98 4.4(11) . . . . ?
C92 N33 C91 N32 -127.6(10) . . . . ?
C92 N34 C98 N25 -111.5(10) . . . . ?
C92 N34 C98 C97 -0.7(12) . . . . ?
C92 N34 C93 N35 113.2(12) . . . . ?
C78 N14 C61 O21 -173.8(12) . . . . ?
C78 N14 C61 N13 8.3(13) . . . . ?
C78 N14 C70 N22 -79.0(17) . . . 5_567 ?
C78 N15 C63 N16 -6.6(15) . . . . ?
C78 N15 C63 O25 177.7(14) . . . . ?
C69 N22 C71 N7 -116.4(13) . . . . ?
C69 N22 C71 C72 -2.7(13) . . . . ?
C69 N21 C72 N8 101.1(15) . . . . ?
C69 N21 C72 C71 -11.1(13) . . . . ?
C69 N21 C68 N20 -98.9(17) . . . . ?
C65 N18 C75 N11 -114.3(15) . . . . ?
C65 N18 C75 C76 -2.1(14) . . . . ?
C65 N18 C66 N19 109.2(16) . . . . ?
C65 N17 C64 N16 -126.4(14) . . . . ?
C65 N17 C76 N12 118.9(14) . . . . ?
C65 N17 C76 C75 5.2(14) . . . . ?
C14 C11 C12 C13 173.0(11) . . . . ?
C14 C11 C10 C9 -172.4(12) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C53 N6 C52 C51 5(2) . . . . ?
C44 N5 C49 C48 173.1(10) . . . . ?
C44 N5 C45 C46 -171.1(10) . . . . ?
C44 C41 C40 C39 175.9(13) . . . . ?
C36 C32 C29 C28 -159.8(13) . . . . ?
C36 C32 C29 C30 22.9(19) . . . . ?
C36 C32 C33 C34 0(2) . . . . ?
C39 C38 C43 C42 -1.6(18) . . . . ?
N2 C17 C18 C14 -1(3) . . . . ?
C33 C32 C29 C28 24.1(17) . . . . ?
C33 C32 C29 C30 -153.2(13) . . . . ?
C33 C32 C36 C35 2(2) . . . . ?
C60 N13 C61 O21 17.6(19) . . . . ?
C60 N13 C61 N14 -164.5(11) . . . . ?
C60 N13 C77 N16 -90.2(16) . . . . ?
C60 N13 C77 C78 157.9(11) . . . . ?
C60 N12 C76 N17 85.7(16) . . . . ?
C60 N12 C76 C75 -162.1(12) . . . . ?
C77 N16 C63 O25 -172.6(15) . . . . ?
C77 N16 C63 N15 12.0(16) . . . . ?
C77 N16 C64 N17 -80.1(17) . . . . ?
C77 N13 C61 O21 179.5(12) . . . . ?
C77 N13 C61 N14 -2.6(14) . . . . ?
C77 N13 C60 N12 83.9(16) . . . . ?
C75 N18 C65 O24 -175.2(13) . . . . ?
C75 N18 C65 N17 5.5(16) . . . . ?
C75 N18 C66 N19 -89.3(16) . . . . ?
C75 N11 C59 O20 176.3(12) . . . . ?
C75 N11 C59 N12 -2.5(14) . . . . ?
C75 N11 C58 N10 76.3(15) . . . . ?
C71 N7 C55 O18 179.0(10) . . . . ?
C71 N7 C55 N8 -1.6(13) . . . . ?
C71 N7 C62 N15 74.9(17) . . . 5_567 ?
C71 N22 C69 O22 -179.6(12) . . . . ?
C71 N22 C69 N21 -4.2(14) . . . . ?
C67 N19 C74 N10 116.2(13) . . . . ?
C67 N19 C74 C73 5.4(13) . . . . ?
C67 N19 C66 N18 -108.7(15) . . . . ?
C67 N20 C73 N9 -114.1(14) . . . . ?
C67 N20 C73 C74 -1.4(14) . . . . ?
C67 N20 C68 N21 114.5(15) . . . . ?
C15 C14 C18 C17 3(2) . . . . ?
C34 N4 C35 C36 3(3) . . . . ?
C40 C41 C44 N5 -70.4(16) . . . . ?
C74 N10 C57 O19 -171.8(12) . . . . ?
C74 N10 C57 N9 6.9(14) . . . . ?
C74 N10 C58 N11 -88.9(15) . . . . ?
C74 N19 C67 O23 174.1(11) . . . . ?
C74 N19 C67 N20 -6.5(14) . . . . ?
C74 N19 C66 N18 81.2(18) . . . . ?
C72 N8 C55 O18 -172.1(11) . . . . ?
C72 N8 C55 N7 8.5(13) . . . . ?
C72 N8 C56 N9 -80.4(14) . . . . ?
C72 N21 C69 O22 -174.6(12) . . . . ?
C72 N21 C69 N22 9.8(14) . . . . ?
C72 N21 C68 N20 85.4(17) . . . . ?
C62 N7 C55 O18 4.9(18) . . . . ?
C62 N7 C55 N8 -175.7(11) . . . . ?
C62 N7 C71 N22 -77.2(17) . . . . ?
C62 N7 C71 C72 168.5(12) . . . . ?
C62 N15 C63 N16 -168.5(13) 5_567 . . . ?
C62 N15 C63 O25 16(2) 5_567 . . . ?
C62 N15 C78 N14 -85.6(15) 5_567 . . . ?
C62 N15 C78 C77 161.3(12) 5_567 . . . ?
C70 N14 C61 O21 -17.2(19) . . . . ?
C70 N14 C61 N13 165.0(12) . . . . ?
C70 N14 C78 N15 82.5(16) . . . . ?
C70 N14 C78 C77 -164.9(13) . . . . ?
C70 N22 C69 O22 -21(2) 5_567 . . . ?
C70 N22 C69 N21 154.6(12) 5_567 . . . ?
C70 N22 C71 N7 85.4(16) 5_567 . . . ?
C70 N22 C71 C72 -160.8(12) 5_567 . . . ?
C66 N18 C65 O24 -12(2) . . . . ?
C66 N18 C65 N17 168.2(12) . . . . ?
C66 N18 C75 N11 82.7(16) . . . . ?
C66 N18 C75 C76 -165.1(12) . . . . ?
C66 N19 C67 O23 3(2) . . . . ?
C66 N19 C67 N20 -177.8(12) . . . . ?
C66 N19 C74 N10 -72.6(17) . . . . ?
C66 N19 C74 C73 176.6(12) . . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C64 N16 C63 N15 161.6(12) . . . . ?
C64 N16 C77 N13 87.1(17) . . . . ?
C64 N16 C77 C78 -160.6(12) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C65 N18 -162.3(13) . . . . ?
C64 N17 C76 N12 -86.4(16) . . . . ?
C64 N17 C76 C75 160.0(13) . . . . ?
C76 N17 C65 O24 173.9(13) . . . . ?
C76 N17 C65 N18 -6.7(16) . . . . ?
C76 N17 C64 N16 81.1(18) . . . . ?
C76 N12 C60 N13 -81.7(17) . . . . ?
C17 N2 C16 C15 2(3) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C58 N10 C57 O19 -9(2) . . . . ?
C58 N10 C57 N9 169.5(11) . . . . ?
C58 N10 C74 N19 83.3(16) . . . . ?
C58 N10 C74 C73 -165.7(11) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C59 N12 -177.0(11) . . . . ?
C58 N11 C75 N18 -72.1(17) . . . . ?
C58 N11 C75 C76 175.3(12) . . . . ?
C16 N2 C17 C18 -2(3) . . . . ?
C18 C14 C15 C16 -2.3(19) . . . . ?
C68 N21 C69 O22 9(2) . . . . ?
C68 N21 C69 N22 -166.4(11) . . . . ?
C68 N21 C72 N8 -82.6(17) . . . . ?
C68 N21 C72 C71 165.1(12) . . . . ?
C68 N20 C73 N9 76.8(17) . . . . ?
C68 N20 C73 C74 -170.5(13) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 174.2(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.848 0.250 1020.3 141.3 ?
2 0.000 -0.421 0.750 1020.3 140.9 ?
3 0.187 0.335 0.685 51.8 21.9 ?
4 0.187 0.665 0.185 51.8 25.5 ?
5 0.185 0.133 0.411 7.2 0.0 ?
6 0.185 0.867 0.911 7.2 0.0 ?
7 0.500 0.209 0.250 1020.3 141.3 ?
8 0.500 0.095 0.750 1020.3 140.9 ?
9 0.313 0.165 0.315 51.8 24.0 ?
10 0.313 0.835 0.815 51.8 20.5 ?
11 0.315 0.367 0.589 7.2 0.0 ?
12 0.315 0.633 0.089 7.2 0.0 ?
13 0.687 0.165 0.185 51.8 25.5 ?
14 0.687 0.835 0.685 51.8 21.9 ?
15 0.685 0.367 0.911 7.2 0.0 ?
16 0.685 0.633 0.411 7.2 0.0 ?
17 0.813 0.335 0.815 51.8 20.5 ?
18 0.813 0.665 0.315 51.8 24.0 ?
19 0.815 0.133 0.089 7.2 0.0 ?
20 0.815 0.867 0.589 7.2 0.0 ?
