#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569145.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_1569145
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                 126.842(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.330(3)
_cell_length_b                   17.1651(12)
_cell_length_c                   36.311(2)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.58
_cell_volume                     25105(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      260.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_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  0.0856
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128913
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.348
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7666.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.766
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28432
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+545.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19187
_reflns_number_total             28432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_260K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569145
_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
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C98(H98), C102(H102), C101(H101), C96(H96), C99(H99),
 C78(H78), C100(H100), C77(H77), C73(H73), C74(H74), C71(H71), C75(H75),
 C76(H76), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C84(H84A,H84B),
 C82(H82A,H82B), C26(H26A,H26B), C88(H88A,H88B), C44(H44A,H44B), C56(H56A,H56B),
  C60(H60A,H60B), C91(H91A,H91B), C62(H62A,H62B), C66(H66A,H66B), C70(H70A,
 H70B), C64(H64A,H64B), C68(H68A,H68B), C58(H58A,H58B), C80(H80A,H80B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C25(H25), C28(H28), C24(H24), C45(H45), C52(H52), C6(H6), C46(H46),
 C4(H4), C7(H7), C49(H49), C51(H51), C21(H21), C31(H31), C43(H43), C42(H42),
 C13(H13), C12(H12), C10(H10), C27(H27), C22(H22), C9(H9), C48(H48), C53(H53),
 C39(H39), C40(H40), C30(H30), C33(H33), C54(H54), C18(H18), C36(H36), C15(H15),
  C34(H34), C35(H35), C16(H16), C17(H17)
;
_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 0.16973(2) 0.13985(2) 0.15747(2) 0.02549(8) Uani 1 1 d . . . . .
U2 U 0.15680(2) -0.06543(2) 0.20929(2) 0.02651(9) Uani 1 1 d . . . . .
U3 U 0.09158(2) 0.08309(2) 0.14013(2) 0.04263(12) Uani 1 1 d . . . . .
O7 O 0.14374(14) 0.0445(3) 0.1683(2) 0.0334(15) Uani 1 1 d . . . . .
O14 O 0.18748(16) -0.1823(4) 0.2594(2) 0.0360(15) Uani 1 1 d . . . . .
O8 O 0.11278(16) 0.1670(4) 0.1141(3) 0.0400(17) Uani 1 1 d . . . . .
O13 O 0.20633(16) -0.0609(4) 0.2169(2) 0.0365(15) Uani 1 1 d . . . . .
O1 O 0.16676(17) 0.0859(4) 0.1135(2) 0.0376(15) Uani 1 1 d . . . . .
O3 O 0.13935(17) -0.1274(4) 0.1609(2) 0.0401(16) Uani 1 1 d . . . . .
O10 O 0.15884(16) 0.2553(4) 0.1129(2) 0.0359(15) Uani 1 1 d . . . . .
O9 O 0.10410(18) -0.0303(4) 0.1836(3) 0.056(2) Uani 1 1 d . . . . .
O12 O 0.21759(16) 0.0629(4) 0.2170(2) 0.0363(15) Uani 1 1 d . . . . .
O15 O 0.14067(17) -0.1505(4) 0.2479(2) 0.0403(16) Uani 1 1 d . . . . .
O2 O 0.17517(17) 0.1969(4) 0.2025(2) 0.0355(15) Uani 1 1 d . . . . .
O18 O 0.04894(17) 0.1868(4) 0.0969(3) 0.056(2) Uani 1 1 d . . . . .
O6 O 0.10665(18) 0.1407(5) 0.1900(3) 0.0497(19) Uani 1 1 d . . . . .
O4 O 0.17636(18) -0.0091(4) 0.2596(2) 0.0413(16) Uani 1 1 d . . . . .
O16 O 0.22261(16) 0.1965(5) 0.1805(2) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.223060 0.197262 0.157445 0.076 Uiso 1 1 d R U . . .
H16B H 0.238500 0.166202 0.199745 0.076 Uiso 1 1 d R U . . .
O29 O 0.19929(17) 0.6524(4) 0.1046(3) 0.0406(16) Uani 1 1 d . . . . .
C19 C 0.22816(18) -0.0066(4) 0.2282(3) 0.0175(15) Uani 1 1 d . U . . .
C95 C 0.2331(2) 0.8280(5) 0.1648(3) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.227174 0.845070 0.184758 0.039 Uiso 1 1 calc R U . . .
O28 O 0.26858(18) 0.5226(4) 0.1206(2) 0.0440(17) Uani 1 1 d . . . . .
N38 N 0.3002(2) 0.5356(5) -0.0849(3) 0.0334(17) Uani 1 1 d . . . . .
N26 N 0.2930(2) 0.6208(4) 0.1739(3) 0.0333(17) Uani 1 1 d . . . . .
N5 N 0.1830(2) -0.4365(5) 0.4119(3) 0.042(2) Uani 1 1 d . . . . .
O30 O 0.3667(2) 0.7341(4) -0.0012(3) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.38618(18) -0.0894(4) 0.3655(3) 0.0334(18) Uani 1 1 d . . . . .
O5 O 0.0723(2) 0.0274(4) 0.0886(3) 0.063(2) Uani 1 1 d . . . . .
O33 O 0.3938(2) 0.7126(5) 0.1198(3) 0.057(2) Uani 1 1 d . . . . .
O31 O 0.29047(19) 0.9298(4) 0.1587(3) 0.0450(17) Uani 1 1 d . . . . .
O11 O 0.1143(2) 0.2238(4) 0.0438(3) 0.061(2) Uani 1 1 d . . . . .
N34 N 0.3640(2) 0.6600(5) 0.1907(3) 0.042(2) Uani 1 1 d . . . . .
N35 N 0.3822(2) 0.6070(5) 0.1480(3) 0.040(2) Uani 1 1 d . . . . .
O26 O 0.27540(19) 0.4548(4) -0.0625(3) 0.0472(18) Uani 1 1 d . . . . .
N1 N 0.1629(2) 0.5908(4) -0.0049(3) 0.0355(18) Uani 1 1 d . . . . .
N2 N 0.2743(4) 0.7106(8) -0.0501(5) 0.078(4) Uani 1 1 d . . . . .
N33 N 0.3311(2) 0.7298(4) 0.1998(3) 0.0329(18) Uani 1 1 d . . . . .
N20 N -0.0239(3) 0.3504(7) 0.1419(4) 0.063(3) Uani 1 1 d . . . . .
N28 N 0.20703(19) 0.7821(4) 0.1270(3) 0.0334(17) Uani 1 1 d . . . . .
N19 N -0.0044(3) 0.4657(7) 0.1751(4) 0.063(3) Uani 1 1 d . . . . .
N10 N 0.0519(2) 0.4272(7) 0.2048(4) 0.058(3) Uani 1 1 d . . . . .
N27 N 0.24969(19) 0.7016(4) 0.1649(3) 0.0324(17) Uani 1 1 d . . . . .
N11 N -0.0701(2) 0.4413(7) -0.2098(4) 0.058(3) Uani 1 1 d . . . . .
N12 N -0.0774(2) 0.3389(6) -0.1803(4) 0.061(3) Uani 1 1 d . . . . .
N17 N -0.0197(3) 0.3019(7) -0.1419(4) 0.067(3) Uani 1 1 d . . . . .
N18 N -0.0120(3) 0.4020(6) -0.1734(4) 0.059(3) Uani 1 1 d . . . . .
N31 N 0.24368(19) 0.8931(4) 0.1511(3) 0.0322(17) Uani 1 1 d . . . . .
O27 O 0.3007(2) 0.4375(5) 0.0573(3) 0.055(2) Uani 1 1 d . . . . .
O23 O -0.0597(2) 0.4565(6) 0.1127(3) 0.069(3) Uani 1 1 d . . . . .
O32 O 0.3647(2) 0.7951(4) 0.1866(3) 0.055(2) Uani 1 1 d . . . . .
O19 O 0.0813(2) 0.3535(5) 0.1866(3) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.26202(19) -0.0266(5) 0.2534(3) 0.0273(18) Uani 1 1 d . . . . .
O17 O 0.0421(2) 0.0520(5) 0.1388(4) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.027265 0.092350 0.127434 0.119 Uiso 1 1 d R U . . .
H17B H 0.029345 0.013100 0.118474 0.119 Uiso 1 1 d R U . . .
N37 N 0.3308(2) 0.4888(5) -0.0137(3) 0.0400(19) Uani 1 1 d . . . . .
N24 N 0.3450(2) 0.4956(5) 0.1227(3) 0.040(2) Uani 1 1 d . . . . .
N29 N 0.33770(19) 0.6462(5) -0.0605(3) 0.0355(18) Uani 1 1 d . . . . .
N25 N 0.3242(2) 0.5532(5) 0.1613(3) 0.0372(19) Uani 1 1 d . . . . .
N32 N 0.2870(2) 0.8124(4) 0.1856(3) 0.0344(18) Uani 1 1 d . . . . .
O20 O -0.1105(2) 0.4455(5) -0.1989(3) 0.061(2) Uani 1 1 d . . . . .
N30 N 0.3662(2) 0.6028(5) 0.0109(3) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.2267(2) -0.2583(6) 0.6148(3) 0.051(2) Uani 1 1 d . . . . .
N23 N 0.3465(2) 0.4781(5) 0.0632(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 0.3836(2) 0.5891(5) 0.0883(3) 0.045(2) Uani 1 1 d . . . . .
O22 O -0.0803(2) 0.3391(5) 0.0192(4) 0.074(3) Uani 1 1 d . . . . .
N14 N -0.0730(2) 0.2228(6) -0.0646(4) 0.065(3) Uani 1 1 d . . . . .
C97 C 0.3262(2) 0.6506(5) 0.2080(3) 0.0302(19) Uani 1 1 d . . . . .
H97 H 0.332731 0.644158 0.239239 0.036 Uiso 1 1 calc R U . . .
O24 O 0.0331(2) 0.3496(6) -0.1071(4) 0.076(3) Uani 1 1 d . . . . .
C23 C 0.3273(2) -0.0727(5) 0.2953(3) 0.032(2) Uani 1 1 d . . . . .
O21 O -0.1093(2) 0.3227(6) -0.1092(4) 0.083(3) Uani 1 1 d . . . . .
C89 C 0.2262(3) 0.9658(5) 0.1337(3) 0.037(2) Uani 1 1 d . . . . .
H89A H 0.241829 1.006469 0.140166 0.044 Uiso 1 1 calc R U . . .
H89B H 0.216869 0.978765 0.149819 0.044 Uiso 1 1 calc R U . . .
N16 N -0.0218(2) 0.2192(6) -0.0888(4) 0.061(3) Uani 1 1 d . . . . .
N15 N -0.0189(2) 0.1667(6) -0.0305(4) 0.068(3) Uani 1 1 d . . . . .
N13 N -0.0785(2) 0.2576(6) -0.1275(5) 0.071(3) Uani 1 1 d . . . . .
C3 C 0.1133(3) 0.3718(6) 0.0088(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.096087 0.337606 -0.011014 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2829(2) 0.0189(5) 0.2497(3) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.275268 0.065673 0.233545 0.038 Uiso 1 1 calc R U . . .
C86 C 0.1718(2) 0.8025(6) 0.0981(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 0.158787 0.755155 0.085743 0.044 Uiso 1 1 calc R U . . .
H86B H 0.166626 0.827524 0.117072 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4316(3) -0.1369(6) 0.4382(4) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.445484 -0.178093 0.455973 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2113(3) -0.3285(6) 0.5353(4) 0.041(2) Uani 1 1 d . . . . .
O25 O 0.0300(2) 0.1998(6) -0.0195(4) 0.077(3) Uani 1 1 d . . . . .
N4 N 0.5229(3) -0.0111(9) 0.5944(3) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.3154(2) -0.0048(6) 0.2699(3) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.329094 0.025209 0.266295 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1595(3) -0.4175(7) 0.4172(4) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.137231 -0.428313 0.394033 0.058 Uiso 1 1 calc R U . . .
C81 C 0.3279(2) 0.4665(6) 0.0788(4) 0.038(2) Uani 1 1 d . . . . .
C52 C 0.2035(3) -0.2315(7) 0.5745(4) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.192632 -0.186751 0.573351 0.064 Uiso 1 1 calc R U . . .
C98 C 0.3482(2) 0.6028(5) 0.2007(3) 0.034(2) Uani 1 1 d . . . . .
H98 H 0.364485 0.571879 0.227964 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1364(3) 0.2694(6) 0.0698(4) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.1655(2) -0.1957(5) 0.2652(3) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.1641(2) 0.4746(6) 0.0687(3) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.180954 0.509009 0.089285 0.044 Uiso 1 1 calc R U . . .
C83 C 0.2933(3) 0.5613(6) 0.1492(3) 0.036(2) Uani 1 1 d . . . . .
C93 C 0.3913(3) 0.6430(6) 0.1898(4) 0.042(2) Uani 1 1 d . . . . .
H93A H 0.406497 0.608818 0.215398 0.051 Uiso 1 1 calc R U . . .
H93B H 0.403005 0.691114 0.194320 0.051 Uiso 1 1 calc R U . . .
C90 C 0.2755(2) 0.8834(5) 0.1644(3) 0.034(2) Uani 1 1 d . . . . .
C79 C 0.2994(3) 0.4892(5) -0.0543(3) 0.035(2) Uani 1 1 d . . . . .
C94 C 0.3873(3) 0.6442(6) 0.1190(4) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.1687(3) -0.3818(7) 0.4573(4) 0.049(3) Uani 1 1 d . . . . .
H46 H 0.152503 -0.366696 0.460555 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1137(3) 0.4449(6) -0.0071(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.097137 0.459291 -0.037364 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1380(2) 0.3482(6) 0.0539(3) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.1628(2) 0.3993(5) 0.0827(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.179404 0.383800 0.112727 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2150(3) -0.4245(6) 0.4453(4) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.230707 -0.438756 0.440822 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3569(2) 0.6690(6) -0.0163(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.1672(2) -0.2681(6) 0.2912(3) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.1934(3) -0.2626(6) 0.5333(4) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.175775 -0.241620 0.505416 0.058 Uiso 1 1 calc R U . . .
C102 C 0.3540(3) 0.5305(6) -0.0163(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.372246 0.497090 -0.009505 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1390(3) 0.5787(5) 0.0066(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.116723 0.590374 -0.020418 0.048 Uiso 1 1 calc R U . . .
H8B H 0.144329 0.615362 0.030505 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2048(3) 0.6270(6) -0.0277(4) 0.041(2) Uani 1 1 d . . . . .
C101 C 0.3332(3) 0.5618(6) -0.0662(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.340912 0.540729 -0.083455 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2741(2) -0.0954(5) 0.2788(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.260251 -0.126610 0.281484 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3900(2) -0.0180(6) 0.3839(4) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.375910 0.022471 0.365491 0.049 Uiso 1 1 calc R U . . .
C84 C 0.2675(2) 0.6288(5) 0.1811(4) 0.036(2) Uani 1 1 d . . . . .
H84A H 0.251800 0.586308 0.165542 0.043 Uiso 1 1 calc R U . . .
H84B H 0.277960 0.623944 0.213773 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4366(2) -0.0638(6) 0.4575(3) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.4660(2) -0.0472(7) 0.5057(3) 0.042(2) Uani 1 1 d . . . . .
C96 C 0.2634(2) 0.7733(5) 0.1907(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.272344 0.766814 0.223016 0.038 Uiso 1 1 calc R U . . .
C99 C 0.3775(3) 0.5247(6) 0.1403(4) 0.039(2) Uani 1 1 d . . . . .
H99 H 0.394971 0.495520 0.167554 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1928(3) -0.3197(6) 0.3088(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.209083 -0.311641 0.304600 0.053 Uiso 1 1 calc R U . . .
C82 C 0.3347(3) 0.4830(6) 0.1516(4) 0.043(3) Uani 1 1 d . . . . .
H82A H 0.353035 0.460310 0.180448 0.052 Uiso 1 1 calc R U . . .
H82B H 0.316575 0.445874 0.136764 0.052 Uiso 1 1 calc R U . . .
C85 C 0.2174(2) 0.7066(5) 0.1294(3) 0.031(2) Uani 1 1 d . . . . .
C59 C -0.0878(3) 0.4130(7) -0.1971(4) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.2019(3) -0.3681(6) 0.4928(4) 0.045(3) Uani 1 1 d . . . . .
C41 C 0.1694(3) -0.3969(6) 0.3375(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.2291(3) 0.6525(6) -0.0363(4) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.3624(2) -0.1014(6) 0.3156(3) 0.043(3) Uani 1 1 d . . . . .
H26A H 0.361508 -0.156481 0.309061 0.052 Uiso 1 1 calc R U . . .
H26B H 0.370416 -0.074267 0.300559 0.052 Uiso 1 1 calc R U . . .
C42 C 0.1942(3) -0.3835(6) 0.3326(4) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.211987 -0.417937 0.345478 0.061 Uiso 1 1 calc R U . . .
C88 C 0.3935(3) 0.6052(8) 0.0594(4) 0.047(3) Uani 1 1 d . . . . .
H88A H 0.410099 0.567338 0.065728 0.057 Uiso 1 1 calc R U . . .
H88B H 0.403687 0.656335 0.066902 0.057 Uiso 1 1 calc R U . . .
C78 C -0.0536(3) 0.1655(7) -0.0677(5) 0.066(4) Uani 1 1 d . . . . .
H78 H -0.062986 0.113174 -0.072723 0.079 Uiso 1 1 calc R U . . .
C92 C 0.3544(3) 0.7341(6) 0.1920(4) 0.040(2) Uani 1 1 d . . . . .
C44 C 0.1720(3) -0.4665(6) 0.3660(4) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.150560 -0.491931 0.350530 0.058 Uiso 1 1 calc R U . . .
H44B H 0.187849 -0.504048 0.369916 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1946(3) 0.5733(6) 0.0242(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.202591 0.549344 0.052085 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2162(3) 0.5907(6) 0.0133(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.238534 0.577807 0.033839 0.055 Uiso 1 1 calc R U . . .
C55 C 0.0209(3) 0.1862(6) 0.0853(4) 0.051(3) Uani 1 1 d . . . . .
C10 C 0.1713(3) 0.6410(8) -0.0583(4) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.162613 0.663022 -0.086798 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4059(3) -0.1483(6) 0.3924(4) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.402093 -0.197888 0.379828 0.054 Uiso 1 1 calc R U . . .
C56 C 0.0344(3) 0.2324(7) 0.1592(5) 0.061(4) Uani 1 1 d . . . . .
H56A H 0.056831 0.223487 0.169126 0.073 Uiso 1 1 calc R U . . .
H56B H 0.030520 0.197380 0.176530 0.073 Uiso 1 1 calc R U . . .
C69 C -0.0623(3) 0.2816(8) 0.0354(6) 0.062(4) Uani 1 1 d . . . . .
C100 C 0.3786(3) 0.5104(7) 0.0981(4) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.396681 0.475260 0.106043 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3068(2) -0.1173(5) 0.3002(3) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.315014 -0.162310 0.318026 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1505(3) 0.6221(8) -0.0464(5) 0.061(4) Uani 1 1 d . . . . .
H9 H 0.127799 0.631103 -0.067299 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2253(3) -0.3918(7) 0.4860(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.247868 -0.385144 0.509342 0.060 Uiso 1 1 calc R U . . .
C77 C -0.0553(3) 0.1939(7) -0.1095(5) 0.068(4) Uani 1 1 d . . . . .
H77 H -0.062411 0.152621 -0.132329 0.082 Uiso 1 1 calc R U . . .
C53 C 0.2441(3) -0.3209(8) 0.6167(4) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.261377 -0.339922 0.645422 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1426(3) -0.2806(7) 0.2959(4) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.125354 -0.244956 0.284161 0.060 Uiso 1 1 calc R U . . .
C57 C 0.0579(3) 0.3641(7) 0.1868(4) 0.054(3) Uani 1 1 d . . . . .
C61 C -0.0892(3) 0.2734(7) -0.1018(5) 0.057(3) Uani 1 1 d . . . . .
C63 C 0.0000(3) 0.1947(8) -0.0441(5) 0.065(4) Uani 1 1 d . . . . .
C73 C 0.0100(3) 0.3339(8) 0.1811(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 0.010696 0.295876 0.201706 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1435(3) -0.3463(7) 0.3182(4) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.126221 -0.356367 0.320104 0.063 Uiso 1 1 calc R U . . .
C65 C 0.0042(3) 0.3513(9) -0.1377(5) 0.066(4) Uani 1 1 d . . . . .
C74 C 0.0235(3) 0.4129(9) 0.2048(5) 0.064(4) Uani 1 1 d . . . . .
H74 H 0.029848 0.412047 0.236133 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4147(3) -0.0056(6) 0.4295(4) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.416813 0.043313 0.441981 0.057 Uiso 1 1 calc R U . . .
C60 C -0.0963(3) 0.2834(7) -0.1737(6) 0.077(5) Uani 1 1 d . . . . .
H60A H -0.116798 0.307718 -0.182810 0.093 Uiso 1 1 calc R U . . .
H60B H -0.101977 0.238656 -0.193462 0.093 Uiso 1 1 calc R U . . .
C33 C 0.4948(3) -0.0933(6) 0.5269(4) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.495559 -0.136224 0.511979 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2373(3) -0.3569(7) 0.5787(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.249718 -0.399569 0.581351 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2605(4) 0.6249(8) -0.0115(6) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.267396 0.586056 0.010379 0.086 Uiso 1 1 calc R U . . .
C71 C -0.0360(3) 0.1659(7) 0.0431(5) 0.061(4) Uani 1 1 d . . . . .
H71 H -0.047474 0.115898 0.036042 0.073 Uiso 1 1 calc R U . . .
C91 C 0.3222(2) 0.7956(6) 0.2150(4) 0.039(2) Uani 1 1 d . . . . .
H91A H 0.334114 0.841209 0.216357 0.047 Uiso 1 1 calc R U . . .
H91B H 0.329105 0.785499 0.245922 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4667(3) 0.0158(9) 0.5296(4) 0.063(4) Uani 1 1 d . . . . .
H36 H 0.448404 0.048463 0.516821 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2193(4) 0.7103(8) -0.0701(4) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.197718 0.729521 -0.088712 0.078 Uiso 1 1 calc R U . . .
C75 C -0.0471(3) 0.3846(9) -0.2069(5) 0.068(4) Uani 1 1 d . . . . .
H75 H -0.052775 0.372495 -0.237201 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5222(3) -0.0726(9) 0.5713(5) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.541145 -0.103458 0.585449 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4960(3) 0.0290(9) 0.5742(5) 0.071(4) Uani 1 1 d . . . . .
H35 H 0.495913 0.070724 0.590455 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2436(4) 0.7369(9) -0.0740(5) 0.071(4) Uani 1 1 d . . . . .
H16 H 0.237664 0.776343 -0.095217 0.086 Uiso 1 1 calc R U . . .
C62 C -0.0043(3) 0.1228(8) 0.0122(6) 0.079(5) Uani 1 1 d . . . . .
H62A H -0.015387 0.072646 0.004402 0.095 Uiso 1 1 calc R U . . .
H62B H 0.018830 0.112936 0.025749 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2828(4) 0.6562(9) -0.0193(7) 0.087(5) Uani 1 1 d . . . . .
H17 H 0.304405 0.637313 -0.001869 0.105 Uiso 1 1 calc R U . . .
C67 C -0.0320(3) 0.4257(10) 0.1404(5) 0.064(4) Uani 1 1 d . . . . .
C76 C -0.0520(3) 0.3131(8) -0.1852(5) 0.069(4) Uani 1 1 d . . . . .
H76 H -0.059204 0.267015 -0.204980 0.083 Uiso 1 1 calc R U . . .
C72 C -0.0231(3) 0.1928(7) 0.0896(6) 0.066(4) Uani 1 1 d . . . . .
H72 H -0.024631 0.151798 0.107031 0.079 Uiso 1 1 calc R U . . .
C66 C -0.0045(4) 0.5483(10) 0.1851(6) 0.080(5) Uani 1 1 d . . . . .
H66A H -0.027339 0.565446 0.168456 0.096 Uiso 1 1 calc R U . . .
H66B H 0.005948 0.553853 0.217678 0.096 Uiso 1 1 calc R U . . .
C70 C -0.0836(3) 0.2157(9) -0.0360(6) 0.082(5) Uani 1 1 d . . . . .
H70A H -0.101018 0.253603 -0.046021 0.099 Uiso 1 1 calc R U . . .
H70B H -0.093222 0.164361 -0.040631 0.099 Uiso 1 1 calc R U . . .
C64 C -0.0094(3) 0.2274(9) -0.1160(6) 0.084(5) Uani 1 1 d . . . . .
H64A H -0.017511 0.184346 -0.137472 0.101 Uiso 1 1 calc R U . . .
H64B H 0.014646 0.224695 -0.095648 0.101 Uiso 1 1 calc R U . . .
C5 C 0.1394(3) 0.4967(5) 0.0228(4) 0.037(2) Uani 1 1 d . . . . .
N22 N -0.0584(2) 0.2263(6) 0.0118(4) 0.063(3) Uani 1 1 d . . . . .
N21 N -0.0444(3) 0.2577(7) 0.0808(5) 0.073(4) Uani 1 1 d . . . . .
N8 N 0.0114(2) 0.2136(6) 0.1109(4) 0.058(3) Uani 1 1 d . . . . .
N7 N -0.0060(2) 0.1580(6) 0.0453(4) 0.055(3) Uani 1 1 d . . . . .
N9 N 0.0318(2) 0.3118(6) 0.1699(4) 0.059(3) Uani 1 1 d . . . . .
C68 C -0.0470(3) 0.2937(9) 0.1140(6) 0.078(5) Uani 1 1 d . . . . .
H68A H -0.068880 0.316848 0.097732 0.093 Uiso 1 1 calc R U . . .
H68B H -0.045581 0.253168 0.133695 0.093 Uiso 1 1 calc R U . . .
C58 C 0.0767(3) 0.4838(9) 0.2321(4) 0.064(4) Uani 1 1 d . . . . .
H58A H 0.097735 0.464339 0.240285 0.076 Uiso 1 1 calc R U . . .
H58B H 0.079014 0.490908 0.260373 0.076 Uiso 1 1 calc R U . . .
C80 C 0.3395(3) 0.4386(5) 0.0238(4) 0.043(2) Uani 1 1 d . . . . .
H80A H 0.321342 0.402507 0.012955 0.051 Uiso 1 1 calc R U . . .
H80B H 0.358810 0.408158 0.032988 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 35.01(14) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O10 142.0(2) . . ?
O7 U1 O12 79.7(2) . . ?
O7 U1 O16 147.4(2) . . ?
O8 U1 U3 36.49(16) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 141.9(2) . . ?
O1 U1 U3 101.6(2) . . ?
O1 U1 O7 91.8(3) . . ?
O1 U1 O8 95.2(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O12 91.2(3) . . ?
O1 U1 O2 176.2(3) . . ?
O1 U1 O16 90.2(3) . . ?
O10 U1 U3 108.12(16) . . ?
O10 U1 O12 138.3(2) . . ?
O10 U1 O16 70.6(2) . . ?
O12 U1 U3 112.89(15) . . ?
O12 U1 O16 67.7(2) . . ?
O2 U1 U3 82.2(2) . . ?
O2 U1 O7 91.4(3) . . ?
O2 U1 O8 87.7(3) . . ?
O2 U1 O10 90.8(3) . . ?
O2 U1 O12 87.5(3) . . ?
O2 U1 O16 86.1(3) . . ?
O16 U1 U3 168.2(2) . . ?
O7 U2 U3 35.20(15) . . ?
O7 U2 O14 163.2(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O9 72.7(2) . . ?
O7 U2 O15 143.8(2) . . ?
O7 U2 C37 169.6(2) . . ?
O14 U2 U3 161.53(14) . . ?
O14 U2 C37 26.1(2) . . ?
O13 U2 U3 120.40(16) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.1(2) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.2(3) . . ?
O3 U2 O14 87.9(3) . . ?
O3 U2 O13 89.9(3) . . ?
O3 U2 O9 89.4(3) . . ?
O3 U2 O15 94.1(3) . . ?
O3 U2 C37 90.5(3) . . ?
O9 U2 U3 37.54(17) . . ?
O9 U2 O14 124.0(2) . . ?
O9 U2 O13 157.9(2) . . ?
O9 U2 O15 72.2(2) . . ?
O9 U2 C37 98.1(3) . . ?
O15 U2 U3 109.39(16) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.2(2) . . ?
O4 U2 U3 92.4(2) . . ?
O4 U2 O7 89.2(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O13 88.0(3) . . ?
O4 U2 O3 175.9(3) . . ?
O4 U2 O9 93.9(3) . . ?
O4 U2 O15 84.6(3) . . ?
O4 U2 C37 86.6(3) . . ?
C37 U2 U3 135.49(18) . . ?
U2 U3 U1 69.392(10) . . ?
O7 U3 U1 35.00(14) . . ?
O7 U3 U2 34.72(15) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O9 71.5(2) . . ?
O7 U3 O18 145.0(2) . . ?
O7 U3 O17 144.1(2) . . ?
O8 U3 U1 37.23(15) . . ?
O8 U3 U2 105.57(15) . . ?
O8 U3 O9 142.4(2) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O17 145.0(2) . . ?
O9 U3 U1 105.88(16) . . ?
O9 U3 U2 36.81(16) . . ?
O9 U3 O18 143.2(2) . . ?
O9 U3 O17 72.6(2) . . ?
O18 U3 U1 110.09(16) . . ?
O18 U3 U2 177.3(2) . . ?
O18 U3 O17 70.8(2) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.6(2) . . ?
O6 U3 O7 91.8(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O17 87.2(4) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.6(2) . . ?
O5 U3 O7 94.0(3) . . ?
O5 U3 O8 90.0(3) . . ?
O5 U3 O9 91.1(3) . . ?
O5 U3 O18 90.1(3) . . ?
O5 U3 O6 174.1(4) . . ?
O5 U3 O17 87.5(4) . . ?
O17 U3 U1 172.4(3) . . ?
O17 U3 U2 109.39(18) . . ?
U1 O7 U3 110.0(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.1(2) . . ?
C37 O14 U2 92.7(5) . . ?
U3 O8 U1 106.3(2) . . ?
C19 O13 U2 134.3(5) . . ?
C1 O10 U1 130.6(6) . . ?
U2 O9 U3 105.7(3) . . ?
C19 O12 U1 142.4(6) . . ?
C37 O15 U2 94.7(5) . . ?
C55 O18 U3 126.9(7) . . ?
U1 O16 H16A 109.4 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.4 . . ?
O13 C19 C20 119.5(7) . . ?
O12 C19 O13 117.2(7) . . ?
O12 C19 C20 123.3(7) . . ?
N28 C95 H95 111.1 . . ?
N28 C95 N31 114.1(8) . . ?
N28 C95 C96 104.6(7) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 104.3(8) . . ?
C96 C95 H95 111.1 . . ?
C89 N38 C101 122.3(8) 7_565 . ?
C79 N38 C89 121.8(8) . 7_565 ?
C79 N38 C101 112.5(8) . . ?
C97 N26 C84 119.8(8) . . ?
C83 N26 C97 111.6(8) . . ?
C83 N26 C84 122.8(8) . . ?
C45 N5 C44 118.1(10) . . ?
C49 N5 C45 121.2(10) . . ?
C49 N5 C44 120.6(9) . . ?
C31 N3 C26 120.3(8) . . ?
C27 N3 C31 120.0(9) . . ?
C27 N3 C26 119.5(8) . . ?
C93 N34 C98 123.5(9) . . ?
C92 N34 C98 111.4(8) . . ?
C92 N34 C93 123.7(8) . . ?
C94 N35 C93 121.4(9) . . ?
C94 N35 C99 113.1(8) . . ?
C99 N35 C93 122.7(9) . . ?
C13 N1 C8 121.9(8) . . ?
C13 N1 C9 121.1(9) . . ?
C9 N1 C8 116.9(9) . . ?
C17 N2 C16 117.2(12) . . ?
C97 N33 C91 121.7(8) . . ?
C92 N33 C97 111.7(8) . . ?
C92 N33 C91 122.7(8) . . ?
C67 N20 C73 112.1(12) . . ?
C67 N20 C68 123.0(12) . . ?
C68 N20 C73 124.0(12) . . ?
C95 N28 C86 125.1(8) . . ?
C85 N28 C95 111.1(8) . . ?
C85 N28 C86 121.4(8) . . ?
C74 N19 C66 124.1(12) . . ?
C67 N19 C74 111.2(12) . . ?
C67 N19 C66 124.0(12) . . ?
C57 N10 C74 111.2(11) . . ?
C57 N10 C58 120.9(10) . . ?
C58 N10 C74 125.0(12) . . ?
C84 N27 C96 122.3(8) . . ?
C85 N27 C84 123.2(8) . . ?
C85 N27 C96 113.5(7) . . ?
C59 N11 C75 113.4(12) . . ?
C59 N11 C58 123.1(11) . 5_565 ?
C58 N11 C75 122.6(12) 5_565 . ?
C59 N12 C60 124.4(11) . . ?
C59 N12 C76 110.7(12) . . ?
C76 N12 C60 121.7(11) . . ?
C65 N17 C76 111.7(12) . . ?
C65 N17 C64 119.9(11) . . ?
C76 N17 C64 122.9(12) . . ?
C65 N18 C75 113.8(12) . . ?
C65 N18 C66 123.0(12) . 5_565 ?
C66 N18 C75 120.5(12) 5_565 . ?
C89 N31 C95 124.5(8) . . ?
C90 N31 C95 112.1(8) . . ?
C90 N31 C89 122.4(8) . . ?
C25 C20 C19 119.6(8) . . ?
C25 C20 C21 119.2(8) . . ?
C21 C20 C19 121.0(8) . . ?
U3 O17 H17A 112.2 . . ?
U3 O17 H17B 112.1 . . ?
H17A O17 H17B 101.7 . . ?
C79 N37 C102 113.0(8) . . ?
C79 N37 C80 121.3(9) . . ?
C102 N37 C80 124.7(9) . . ?
C81 N24 C99 113.4(8) . . ?
C81 N24 C82 122.9(9) . . ?
C82 N24 C99 122.4(9) . . ?
C86 N29 C101 122.2(8) 7_565 . ?
C87 N29 C86 123.0(9) . 7_565 ?
C87 N29 C101 113.5(8) . . ?
C83 N25 C98 111.8(8) . . ?
C83 N25 C82 122.0(8) . . ?
C82 N25 C98 120.9(9) . . ?
C90 N32 C96 112.0(8) . . ?
C90 N32 C91 120.7(8) . . ?
C91 N32 C96 122.7(8) . . ?
C87 N30 C102 112.6(8) . . ?
C87 N30 C88 120.8(9) . . ?
C88 N30 C102 123.5(9) . . ?
C52 N6 C53 117.2(10) . . ?
C81 N23 C100 112.2(8) . . ?
C81 N23 C80 121.9(9) . . ?
C80 N23 C100 122.7(9) . . ?
C94 N36 C88 121.2(9) . . ?
C94 N36 C100 113.3(8) . . ?
C88 N36 C100 123.0(9) . . ?
C61 N14 C78 112.4(13) . . ?
C61 N14 C70 120.3(11) . . ?
C70 N14 C78 124.4(12) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 104.2(7) . . ?
N33 C97 N26 114.0(8) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.8(7) . . ?
C98 C97 H97 111.4 . . ?
C24 C23 C26 120.4(9) . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 C26 119.7(9) . . ?
N38 C89 H89A 108.9 7_565 . ?
N38 C89 H89B 108.9 7_565 . ?
N31 C89 N38 113.3(8) . 7_565 ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C77 N16 C64 121.2(12) . . ?
C63 N16 C77 112.5(12) . . ?
C63 N16 C64 117.8(11) . . ?
C78 N15 C62 123.0(12) . . ?
C63 N15 C78 112.1(12) . . ?
C63 N15 C62 122.6(10) . . ?
C61 N13 C77 112.9(13) . . ?
C61 N13 C60 121.6(11) . . ?
C60 N13 C77 122.6(14) . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.7(10) . . ?
C2 C3 H3 119.2 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.4(8) 7_565 . ?
N29 C86 H86A 108.9 7_565 . ?
N29 C86 H86B 108.9 7_565 . ?
H86A C86 H86B 107.7 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(10) . . ?
C51 C50 C47 121.0(10) . . ?
C54 C50 C51 118.2(10) . . ?
C54 C50 C47 120.7(10) . . ?
C35 N4 C34 116.2(11) . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N5 C45 H45 120.4 . . ?
N5 C45 C46 119.3(11) . . ?
C46 C45 H45 120.4 . . ?
O27 C81 N24 125.6(10) . . ?
O27 C81 N23 125.8(10) . . ?
N23 C81 N24 108.5(8) . . ?
N6 C52 H52 116.9 . . ?
N6 C52 C51 126.2(12) . . ?
C51 C52 H52 116.9 . . ?
N34 C98 N25 114.0(8) . . ?
N34 C98 C97 104.2(8) . . ?
N34 C98 H98 111.7 . . ?
N25 C98 C97 102.8(7) . . ?
N25 C98 H98 111.7 . . ?
C97 C98 H98 111.7 . . ?
O10 C1 C2 115.3(9) . . ?
O11 C1 O10 123.3(10) . . ?
O11 C1 C2 121.3(10) . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.3(8) . . ?
O14 C37 C38 121.3(8) . . ?
O15 C37 U2 59.1(5) . . ?
O15 C37 C38 118.3(8) . . ?
C38 C37 U2 174.8(7) . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.4(9) . . ?
C5 C6 H6 120.8 . . ?
O28 C83 N26 124.0(10) . . ?
O28 C83 N25 126.9(10) . . ?
N25 C83 N26 109.1(8) . . ?
N34 C93 N35 114.4(9) . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
O31 C90 N31 125.5(9) . . ?
O31 C90 N32 126.2(9) . . ?
N32 C90 N31 108.3(8) . . ?
O26 C79 N38 126.1(9) . . ?
O26 C79 N37 126.8(9) . . ?
N37 C79 N38 107.2(8) . . ?
O33 C94 N35 126.8(10) . . ?
O33 C94 N36 125.7(10) . . ?
N35 C94 N36 107.5(9) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(10) . . ?
C47 C46 H46 119.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C2 C1 119.9(9) . . ?
C7 C2 C3 118.5(9) . . ?
C7 C2 C1 121.6(9) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 C6 122.3(9) . . ?
C2 C7 H7 118.8 . . ?
N5 C49 H49 119.3 . . ?
N5 C49 C48 121.4(10) . . ?
C48 C49 H49 119.3 . . ?
O30 C87 N29 128.1(11) . . ?
O30 C87 N30 124.0(11) . . ?
N29 C87 N30 107.8(9) . . ?
C43 C38 C37 120.1(9) . . ?
C43 C38 C39 120.8(9) . . ?
C39 C38 C37 119.1(9) . . ?
C50 C51 H51 121.8 . . ?
C52 C51 C50 116.5(11) . . ?
C52 C51 H51 121.8 . . ?
N37 C102 N30 114.1(8) . . ?
N37 C102 H102 111.8 . . ?
N37 C102 C101 104.4(8) . . ?
N30 C102 H102 111.8 . . ?
N30 C102 C101 102.2(8) . . ?
C101 C102 H102 111.8 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 114.0(7) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
C12 C11 C14 119.5(10) . . ?
C10 C11 C14 122.6(10) . . ?
C10 C11 C12 117.8(10) . . ?
N38 C101 N29 114.3(8) . . ?
N38 C101 C102 102.7(8) . . ?
N38 C101 H101 111.8 . . ?
N29 C101 C102 103.8(8) . . ?
N29 C101 H101 111.8 . . ?
C102 C101 H101 111.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 119.9 . . ?
N3 C31 H31 120.1 . . ?
N3 C31 C30 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
N26 C84 H84A 108.8 . . ?
N26 C84 H84B 108.8 . . ?
N27 C84 N26 113.9(7) . . ?
N27 C84 H84A 108.8 . . ?
N27 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C28 C29 C32 121.3(9) . . ?
C30 C29 C28 117.3(9) . . ?
C30 C29 C32 121.3(10) . . ?
C33 C32 C29 120.5(10) . . ?
C36 C32 C29 121.5(10) . . ?
C36 C32 C33 117.9(10) . . ?
C95 C96 H96 112.2 . . ?
N27 C96 C95 102.2(7) . . ?
N27 C96 N32 114.4(7) . . ?
N27 C96 H96 112.2 . . ?
N32 C96 C95 103.0(7) . . ?
N32 C96 H96 112.2 . . ?
N35 C99 N24 116.1(9) . . ?
N35 C99 H99 111.4 . . ?
N35 C99 C100 104.1(8) . . ?
N24 C99 H99 111.4 . . ?
N24 C99 C100 101.8(8) . . ?
C100 C99 H99 111.4 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.5(10) . . ?
C42 C43 H43 120.3 . . ?
N24 C82 N25 113.5(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
O29 C85 N28 125.1(9) . . ?
O29 C85 N27 126.4(9) . . ?
N27 C85 N28 108.4(8) . . ?
N11 C59 N12 110.0(11) . . ?
O20 C59 N11 127.6(12) . . ?
O20 C59 N12 122.4(12) . . ?
C46 C47 C50 120.1(10) . . ?
C46 C47 C48 117.2(11) . . ?
C48 C47 C50 122.7(10) . . ?
C42 C41 C44 120.0(10) . . ?
C40 C41 C42 119.1(9) . . ?
C40 C41 C44 120.8(10) . . ?
C18 C14 C11 122.3(11) . . ?
C18 C14 C15 118.8(11) . . ?
C15 C14 C11 118.9(11) . . ?
N3 C26 C23 113.6(8) . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C43 C42 C41 120.3(10) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
N36 C88 N30 113.0(9) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
N14 C78 H78 111.6 . . ?
N14 C78 C77 102.8(11) . . ?
N15 C78 N14 114.8(11) . . ?
N15 C78 H78 111.6 . . ?
N15 C78 C77 103.8(11) . . ?
C77 C78 H78 111.6 . . ?
N33 C92 N34 108.7(8) . . ?
O32 C92 N34 126.3(10) . . ?
O32 C92 N33 125.0(9) . . ?
N5 C44 C41 108.0(8) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
N1 C13 H13 120.1 . . ?
N1 C13 C12 119.8(10) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 C13 120.8(11) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
O18 C55 N8 125.1(12) . . ?
O18 C55 N7 126.2(13) . . ?
N7 C55 N8 108.7(10) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.7(11) . . ?
C9 C10 H10 120.1 . . ?
N3 C27 C28 121.4(10) . . ?
N3 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
H56A C56 H56B 107.7 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
N8 C56 N9 113.6(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
O22 C69 N22 126.9(15) . . ?
O22 C69 N21 125.2(14) . . ?
N22 C69 N21 107.7(12) . . ?
N23 C100 N36 114.1(9) . . ?
N23 C100 C99 103.8(8) . . ?
N23 C100 H100 112.1 . . ?
N36 C100 C99 101.8(8) . . ?
N36 C100 H100 112.1 . . ?
C99 C100 H100 112.1 . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N1 C9 C10 120.6(11) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C49 C48 C47 119.9(11) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
N16 C77 N13 112.7(10) . . ?
N16 C77 C78 102.9(11) . . ?
N16 C77 H77 112.3 . . ?
N13 C77 C78 103.7(12) . . ?
N13 C77 H77 112.3 . . ?
C78 C77 H77 112.3 . . ?
N6 C53 H53 118.4 . . ?
C54 C53 N6 123.1(11) . . ?
C54 C53 H53 118.4 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(10) . . ?
C40 C39 H39 120.3 . . ?
N10 C57 N9 107.0(10) . . ?
O19 C57 N10 128.0(12) . . ?
O19 C57 N9 124.9(12) . . ?
O21 C61 N14 125.0(14) . . ?
O21 C61 N13 127.3(14) . . ?
N13 C61 N14 107.6(11) . . ?
N16 C63 N15 107.0(10) . . ?
O25 C63 N16 127.7(14) . . ?
O25 C63 N15 125.2(14) . . ?
N20 C73 H73 111.1 . . ?
N20 C73 C74 104.1(10) . . ?
C74 C73 H73 111.1 . . ?
N9 C73 N20 115.2(12) . . ?
N9 C73 H73 111.1 . . ?
N9 C73 C74 103.9(10) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N18 C65 N17 107.2(11) . . ?
O24 C65 N17 125.2(15) . . ?
O24 C65 N18 127.5(15) . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 111.5 . . ?
N10 C74 N19 113.9(11) . . ?
N10 C74 C73 104.7(10) . . ?
N10 C74 H74 111.5 . . ?
C73 C74 H74 111.5 . . ?
C31 C30 C29 121.7(10) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N12 C60 H60A 109.0 . . ?
N12 C60 H60B 109.0 . . ?
N13 C60 N12 112.7(11) . . ?
N13 C60 H60A 109.0 . . ?
N13 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.0(12) . . ?
C34 C33 H33 121.0 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.7(11) . . ?
C53 C54 H54 120.6 . . ?
C14 C18 H18 120.5 . . ?
C14 C18 C17 118.9(14) . . ?
C17 C18 H18 120.5 . . ?
C72 C71 H71 111.1 . . ?
N22 C71 H71 111.1 . . ?
N22 C71 C72 105.9(11) . . ?
N22 C71 N7 113.7(11) . . ?
N7 C71 H71 111.1 . . ?
N7 C71 C72 103.6(10) . . ?
N33 C91 N32 113.3(8) . . ?
N33 C91 H91A 108.9 . . ?
N33 C91 H91B 108.9 . . ?
N32 C91 H91A 108.9 . . ?
N32 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C32 C36 H36 121.1 . . ?
C32 C36 C35 117.7(12) . . ?
C35 C36 H36 121.1 . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.7(14) . . ?
C16 C15 H15 121.7 . . ?
N11 C75 H75 111.9 . . ?
N11 C75 C76 101.7(11) . . ?
N18 C75 N11 115.7(11) . . ?
N18 C75 H75 111.9 . . ?
N18 C75 C76 102.8(11) . . ?
C76 C75 H75 111.9 . . ?
N4 C34 C33 124.0(12) . . ?
N4 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N4 C35 C36 126.1(14) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N2 C16 C15 125.2(14) . . ?
N2 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
N15 C62 H62A 108.3 . . ?
N15 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 116.0(11) . . ?
N7 C62 H62A 108.3 . . ?
N7 C62 H62B 108.3 . . ?
N2 C17 C18 123.2(16) . . ?
N2 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
N20 C67 N19 109.1(12) . . ?
O23 C67 N20 127.2(14) . . ?
O23 C67 N19 123.7(15) . . ?
N12 C76 C75 103.9(10) . . ?
N12 C76 H76 111.6 . . ?
N17 C76 N12 113.7(12) . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.6 . . ?
C75 C76 H76 111.6 . . ?
C71 C72 H72 111.3 . . ?
N21 C72 C71 103.3(12) . . ?
N21 C72 H72 111.3 . . ?
N21 C72 N8 114.7(10) . . ?
N8 C72 C71 104.5(11) . . ?
N8 C72 H72 111.3 . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
N18 C66 N19 114.6(11) 5_565 . ?
N18 C66 H66A 108.6 5_565 . ?
N18 C66 H66B 108.6 5_565 . ?
H66A C66 H66B 107.6 . . ?
N14 C70 H70A 108.4 . . ?
N14 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
N22 C70 N14 115.4(10) . . ?
N22 C70 H70A 108.4 . . ?
N22 C70 H70B 108.4 . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.6(11) . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C6 C5 C8 120.3(9) . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 C8 119.7(9) . . ?
C69 N22 C71 110.0(12) . . ?
C69 N22 C70 119.8(11) . . ?
C70 N22 C71 124.8(12) . . ?
C69 N21 C72 111.1(13) . . ?
C69 N21 C68 123.5(12) . . ?
C68 N21 C72 125.3(14) . . ?
C55 N8 C56 123.6(9) . . ?
C55 N8 C72 110.3(11) . . ?
C56 N8 C72 122.1(11) . . ?
C55 N7 C71 111.3(11) . . ?
C55 N7 C62 122.8(10) . . ?
C62 N7 C71 125.9(11) . . ?
C57 N9 C56 120.7(9) . . ?
C57 N9 C73 112.7(11) . . ?
C73 N9 C56 122.5(10) . . ?
N20 C68 N21 117.4(11) . . ?
N20 C68 H68A 107.9 . . ?
N20 C68 H68B 107.9 . . ?
N21 C68 H68A 107.9 . . ?
N21 C68 H68B 107.9 . . ?
H68A C68 H68B 107.2 . . ?
N10 C58 N11 114.1(10) . 5_565 ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
N11 C58 H58A 108.7 5_565 . ?
N11 C58 H58B 108.7 5_565 . ?
H58A C58 H58B 107.6 . . ?
N37 C80 H80A 108.6 . . ?
N37 C80 H80B 108.6 . . ?
N23 C80 N37 114.7(8) . . ?
N23 C80 H80A 108.6 . . ?
N23 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?
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 3.7210(5) . ?
U1 O7 2.271(6) . ?
U1 O8 2.345(6) . ?
U1 O1 1.774(7) . ?
U1 O10 2.406(6) . ?
U1 O12 2.445(6) . ?
U1 O2 1.782(6) . ?
U1 O16 2.461(6) . ?
U2 U3 3.7008(5) . ?
U2 O7 2.244(6) . ?
U2 O14 2.520(6) . ?
U2 O13 2.339(6) . ?
U2 O3 1.771(7) . ?
U2 O9 2.303(7) . ?
U2 O15 2.474(6) . ?
U2 O4 1.755(7) . ?
U2 C37 2.872(9) . ?
U3 O7 2.272(6) . ?
U3 O8 2.305(6) . ?
U3 O9 2.342(7) . ?
U3 O18 2.490(7) . ?
U3 O6 1.785(8) . ?
U3 O5 1.783(9) . ?
U3 O17 2.520(9) . ?
O14 C37 1.265(11) . ?
O13 C19 1.305(10) . ?
O10 C1 1.289(12) . ?
O12 C19 1.269(10) . ?
O15 C37 1.272(11) . ?
O18 C55 1.207(13) . ?
O16 H16A 0.8527 . ?
O16 H16B 0.8524 . ?
O29 C85 1.235(11) . ?
C19 C20 1.410(10) . ?
C95 H95 0.9800 . ?
C95 N28 1.437(11) . ?
C95 N31 1.448(11) . ?
C95 C96 1.538(13) . ?
O28 C83 1.231(12) . ?
N38 C89 1.443(12) 7_565 ?
N38 C79 1.385(12) . ?
N38 C101 1.442(13) . ?
N26 C97 1.449(12) . ?
N26 C83 1.361(12) . ?
N26 C84 1.464(12) . ?
N5 C45 1.350(13) . ?
N5 C49 1.330(15) . ?
N5 C44 1.494(13) . ?
O30 C87 1.211(12) . ?
N3 C31 1.353(12) . ?
N3 C26 1.468(12) . ?
N3 C27 1.339(13) . ?
O33 C94 1.215(12) . ?
O31 C90 1.196(11) . ?
O11 C1 1.217(13) . ?
N34 C98 1.438(11) . ?
N34 C93 1.423(12) . ?
N34 C92 1.372(13) . ?
N35 C93 1.436(13) . ?
N35 C94 1.380(13) . ?
N35 C99 1.432(13) . ?
O26 C79 1.210(12) . ?
N1 C8 1.508(12) . ?
N1 C13 1.315(13) . ?
N1 C9 1.350(14) . ?
N2 C16 1.32(2) . ?
N2 C17 1.32(2) . ?
N33 C97 1.444(11) . ?
N33 C92 1.362(13) . ?
N33 C91 1.445(12) . ?
N20 C73 1.451(16) . ?
N20 C67 1.347(18) . ?
N20 C68 1.382(18) . ?
N28 C86 1.461(11) . ?
N28 C85 1.381(12) . ?
N19 C74 1.463(16) . ?
N19 C67 1.373(17) . ?
N19 C66 1.464(18) . ?
N10 C57 1.391(16) . ?
N10 C74 1.449(14) . ?
N10 C58 1.415(17) . ?
N27 C84 1.443(12) . ?
N27 C96 1.447(12) . ?
N27 C85 1.340(12) . ?
N11 C59 1.318(16) . ?
N11 C75 1.466(15) . ?
N11 C58 1.446(17) 5_565 ?
N12 C59 1.371(16) . ?
N12 C60 1.464(17) . ?
N12 C76 1.461(16) . ?
N17 C65 1.406(18) . ?
N17 C76 1.445(17) . ?
N17 C64 1.485(18) . ?
N18 C65 1.355(17) . ?
N18 C75 1.453(16) . ?
N18 C66 1.423(19) 5_565 ?
N31 C89 1.438(12) . ?
N31 C90 1.378(12) . ?
O27 C81 1.204(12) . ?
O23 C67 1.246(15) . ?
O32 C92 1.234(12) . ?
O19 C57 1.195(14) . ?
C20 C25 1.381(12) . ?
C20 C21 1.394(12) . ?
O17 H17A 0.9140 . ?
O17 H17B 0.9133 . ?
N37 C79 1.371(13) . ?
N37 C102 1.419(13) . ?
N37 C80 1.442(12) . ?
N24 C81 1.372(13) . ?
N24 C99 1.442(13) . ?
N24 C82 1.438(13) . ?
N29 C86 1.445(13) 7_565 ?
N29 C87 1.342(13) . ?
N29 C101 1.461(12) . ?
N25 C98 1.470(12) . ?
N25 C83 1.348(13) . ?
N25 C82 1.441(12) . ?
N32 C90 1.371(12) . ?
N32 C96 1.471(12) . ?
N32 C91 1.445(13) . ?
O20 C59 1.237(14) . ?
N30 C87 1.391(14) . ?
N30 C102 1.472(12) . ?
N30 C88 1.444(13) . ?
N6 C52 1.292(15) . ?
N6 C53 1.358(15) . ?
N23 C81 1.370(13) . ?
N23 C100 1.438(14) . ?
N23 C80 1.423(13) . ?
N36 C94 1.388(13) . ?
N36 C88 1.435(13) . ?
N36 C100 1.457(14) . ?
O22 C69 1.225(15) . ?
N14 C78 1.437(15) . ?
N14 C61 1.387(17) . ?
N14 C70 1.43(2) . ?
C97 H97 0.9800 . ?
C97 C98 1.525(13) . ?
O24 C65 1.187(15) . ?
C23 C24 1.382(14) . ?
C23 C26 1.531(13) . ?
C23 C22 1.379(14) . ?
O21 C61 1.219(14) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N16 C77 1.440(16) . ?
N16 C63 1.370(17) . ?
N16 C64 1.457(19) . ?
N15 C78 1.431(15) . ?
N15 C63 1.395(18) . ?
N15 C62 1.464(18) . ?
N13 C77 1.441(16) . ?
N13 C61 1.353(18) . ?
N13 C60 1.416(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(14) . ?
C3 C2 1.395(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(13) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.386(15) . ?
C28 C27 1.377(15) . ?
C50 C51 1.419(15) . ?
C50 C47 1.481(15) . ?
C50 C54 1.399(15) . ?
O25 C63 1.211(14) . ?
N4 C34 1.337(19) . ?
N4 C35 1.287(18) . ?
C24 H24 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.378(16) . ?
C52 H52 0.9300 . ?
C52 C51 1.366(16) . ?
C98 H98 0.9800 . ?
C1 C2 1.492(14) . ?
C37 C38 1.532(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(13) . ?
C6 C5 1.408(14) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.387(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(15) . ?
C2 C7 1.362(13) . ?
C7 H7 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.360(16) . ?
C38 C43 1.367(14) . ?
C38 C39 1.364(14) . ?
C51 H51 0.9300 . ?
C102 H102 0.9800 . ?
C102 C101 1.547(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.521(12) . ?
C11 C14 1.499(15) . ?
C11 C12 1.380(15) . ?
C11 C10 1.373(16) . ?
C101 H101 0.9800 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(13) . ?
C31 H31 0.9300 . ?
C31 C30 1.366(14) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C29 C32 1.491(14) . ?
C29 C30 1.379(14) . ?
C32 C33 1.406(14) . ?
C32 C36 1.375(17) . ?
C96 H96 0.9800 . ?
C99 H99 0.9800 . ?
C99 C100 1.586(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.369(14) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C47 C48 1.402(15) . ?
C41 C42 1.385(16) . ?
C41 C44 1.534(13) . ?
C41 C40 1.359(16) . ?
C14 C18 1.353(18) . ?
C14 C15 1.418(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C42 H42 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C78 H78 0.9800 . ?
C78 C77 1.55(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.395(15) . ?
C12 H12 0.9300 . ?
C55 N8 1.361(17) . ?
C55 N7 1.348(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(16) . ?
C27 H27 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.443(17) . ?
C56 N9 1.445(16) . ?
C69 N22 1.368(17) . ?
C69 N21 1.384(19) . ?
C100 H100 0.9800 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C48 H48 0.9300 . ?
C77 H77 0.9800 . ?
C53 H53 0.9300 . ?
C53 C54 1.356(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(15) . ?
C57 N9 1.396(16) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C73 N9 1.425(15) . ?
C40 H40 0.9300 . ?
C74 H74 0.9800 . ?
C30 H30 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.399(17) . ?
C54 H54 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.416(18) . ?
C71 H71 0.9800 . ?
C71 C72 1.47(2) . ?
C71 N22 1.451(15) . ?
C71 N7 1.465(14) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.409(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(18) . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N7 1.396(19) . ?
C17 H17 0.9300 . ?
C76 H76 0.9800 . ?
C72 H72 0.9800 . ?
C72 N21 1.442(16) . ?
C72 N8 1.459(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 N22 1.419(19) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
N21 C68 1.43(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O10 C1 O11 5.0(16) . . . . ?
U1 O10 C1 C2 -178.3(6) . . . . ?
U1 O12 C19 O13 -33.8(13) . . . . ?
U1 O12 C19 C20 149.0(7) . . . . ?
U2 O14 C37 O15 -2.5(9) . . . . ?
U2 O14 C37 C38 174.7(8) . . . . ?
U2 O13 C19 O12 -32.0(11) . . . . ?
U2 O13 C19 C20 145.3(7) . . . . ?
U2 O15 C37 O14 2.6(10) . . . . ?
U2 O15 C37 C38 -174.8(7) . . . . ?
U3 O18 C55 N8 89.5(13) . . . . ?
U3 O18 C55 N7 -89.8(14) . . . . ?
O14 C37 C38 C43 0.1(15) . . . . ?
O14 C37 C38 C39 -178.9(10) . . . . ?
O13 C19 C20 C25 153.6(8) . . . . ?
O13 C19 C20 C21 -20.7(13) . . . . ?
O10 C1 C2 C3 -174.7(9) . . . . ?
O10 C1 C2 C7 3.8(14) . . . . ?
O12 C19 C20 C25 -29.2(13) . . . . ?
O12 C19 C20 C21 156.5(9) . . . . ?
O15 C37 C38 C43 177.4(10) . . . . ?
O15 C37 C38 C39 -1.6(14) . . . . ?
O18 C55 N8 C56 -13.3(18) . . . . ?
O18 C55 N8 C72 -171.2(10) . . . . ?
O18 C55 N7 C71 179.2(10) . . . . ?
O18 C55 N7 C62 2.0(18) . . . . ?
C19 C20 C25 C24 -172.4(9) . . . . ?
C19 C20 C21 C22 174.6(9) . . . . ?
C95 N28 C86 N29 85.1(11) . . . 7_565 ?
C95 N28 C85 O29 171.8(9) . . . . ?
C95 N28 C85 N27 -4.5(11) . . . . ?
C95 N31 C89 N38 -84.6(11) . . . 7_565 ?
C95 N31 C90 O31 -177.3(9) . . . . ?
C95 N31 C90 N32 2.0(11) . . . . ?
N26 C97 C98 N34 121.5(8) . . . . ?
N26 C97 C98 N25 2.3(9) . . . . ?
N5 C45 C46 C47 -2.6(17) . . . . ?
N5 C49 C48 C47 -1.7(17) . . . . ?
N3 C31 C30 C29 1.6(18) . . . . ?
O11 C1 C2 C3 2.1(16) . . . . ?
O11 C1 C2 C7 -179.4(11) . . . . ?
N35 C99 C100 N23 -119.3(9) . . . . ?
N35 C99 C100 N36 -0.6(10) . . . . ?
N1 C8 C5 C6 80.9(12) . . . . ?
N1 C8 C5 C4 -103.8(11) . . . . ?
N1 C13 C12 C11 0.7(17) . . . . ?
N33 C97 C98 N34 1.9(10) . . . . ?
N33 C97 C98 N25 -117.3(8) . . . . ?
N20 C73 C74 N19 -1.8(12) . . . . ?
N20 C73 C74 N10 -121.2(10) . . . . ?
N20 C73 N9 C56 -85.1(15) . . . . ?
N20 C73 N9 C57 117.6(13) . . . . ?
N28 C95 N31 C89 79.0(11) . . . . ?
N28 C95 N31 C90 -112.2(9) . . . . ?
N28 C95 C96 N27 -2.6(9) . . . . ?
N28 C95 C96 N32 116.3(8) . . . . ?
N10 C57 N9 C56 -164.7(11) . . . . ?
N10 C57 N9 C73 -6.9(14) . . . . ?
N11 C75 C76 N12 1.4(13) . . . . ?
N11 C75 C76 N17 -117.8(11) . . . . ?
N18 C75 C76 N12 121.5(10) . . . . ?
N18 C75 C76 N17 2.3(13) . . . . ?
N31 C95 N28 C86 -80.0(11) . . . . ?
N31 C95 N28 C85 117.7(9) . . . . ?
N31 C95 C96 N27 -122.8(7) . . . . ?
N31 C95 C96 N32 -3.8(9) . . . . ?
O19 C57 N9 C56 13(2) . . . . ?
O19 C57 N9 C73 170.7(12) . . . . ?
C20 C25 C24 C23 -2.4(15) . . . . ?
C20 C21 C22 C23 -2.1(14) . . . . ?
N37 C102 C101 N38 2.2(9) . . . . ?
N37 C102 C101 N29 121.6(8) . . . . ?
N24 C99 C100 N23 1.8(10) . . . . ?
N24 C99 C100 N36 120.5(9) . . . . ?
N30 C102 C101 N38 -116.9(8) . . . . ?
N30 C102 C101 N29 2.5(10) . . . . ?
N6 C52 C51 C50 -3.1(18) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
O22 C69 N22 C71 -177.5(12) . . . . ?
O22 C69 N22 C70 -22.1(19) . . . . ?
O22 C69 N21 C72 -174.0(11) . . . . ?
O22 C69 N21 C68 5.7(19) . . . . ?
N14 C78 C77 N16 111.0(10) . . . . ?
N14 C78 C77 N13 -6.6(12) . . . . ?
N14 C70 N22 C69 123.9(13) . . . . ?
N14 C70 N22 C71 -84.6(16) . . . . ?
C97 N26 C83 O28 174.6(9) . . . . ?
C97 N26 C83 N25 -5.9(10) . . . . ?
C97 N26 C84 N27 86.9(10) . . . . ?
C97 N33 C92 N34 4.9(12) . . . . ?
C97 N33 C92 O32 -175.7(10) . . . . ?
C97 N33 C91 N32 -78.6(11) . . . . ?
C89 N38 C79 O26 -14.3(15) 7_565 . . . ?
C89 N38 C79 N37 164.8(8) 7_565 . . . ?
C89 N38 C101 N29 84.2(11) 7_565 . . . ?
C89 N38 C101 C102 -164.1(8) 7_565 . . . ?
C89 N31 C90 O31 -8.2(15) . . . . ?
C89 N31 C90 N32 171.1(8) . . . . ?
N15 C78 C77 N16 -8.9(12) . . . . ?
N15 C78 C77 N13 -126.5(10) . . . . ?
N15 C62 N7 C55 -109.9(13) . . . . ?
N15 C62 N7 C71 73.4(16) . . . . ?
C3 C4 C5 C6 -0.9(15) . . . . ?
C3 C4 C5 C8 -176.2(9) . . . . ?
C3 C2 C7 C6 0.4(15) . . . . ?
C25 C20 C21 C22 0.2(14) . . . . ?
C86 N28 C85 O29 8.8(15) . . . . ?
C86 N28 C85 N27 -167.5(8) . . . . ?
C86 N29 C87 O30 6.8(15) 7_565 . . . ?
C86 N29 C87 N30 -169.0(8) 7_565 . . . ?
C86 N29 C101 N38 -81.9(11) 7_565 . . . ?
C86 N29 C101 C102 167.0(8) 7_565 . . . ?
C28 C29 C32 C33 22.8(16) . . . . ?
C28 C29 C32 C36 -161.0(12) . . . . ?
C28 C29 C30 C31 -3.3(17) . . . . ?
C50 C47 C48 C49 -176.8(10) . . . . ?
C24 C23 C26 N3 105.4(11) . . . . ?
C24 C23 C22 C21 1.7(14) . . . . ?
C45 N5 C49 C48 -0.7(16) . . . . ?
C45 N5 C44 C41 92.5(11) . . . . ?
C45 C46 C47 C50 179.0(10) . . . . ?
C45 C46 C47 C48 0.2(17) . . . . ?
C81 N24 C99 N35 113.3(10) . . . . ?
C81 N24 C99 C100 0.9(11) . . . . ?
C81 N24 C82 N25 -113.2(11) . . . . ?
C81 N23 C100 N36 -113.9(10) . . . . ?
C81 N23 C100 C99 -4.0(11) . . . . ?
C81 N23 C80 N37 118.1(11) . . . . ?
C52 N6 C53 C54 -2.2(19) . . . . ?
C98 N34 C93 N35 80.2(13) . . . . ?
C98 N34 C92 N33 -3.6(12) . . . . ?
C98 N34 C92 O32 177.1(11) . . . . ?
C98 N25 C83 O28 -172.9(9) . . . . ?
C98 N25 C83 N26 7.6(11) . . . . ?
C98 N25 C82 N24 -88.0(12) . . . . ?
C1 C2 C7 C6 -178.1(9) . . . . ?
C37 C38 C43 C42 178.9(10) . . . . ?
C37 C38 C39 C40 178.4(10) . . . . ?
C83 N26 C97 N33 114.4(9) . . . . ?
C83 N26 C97 C98 1.9(10) . . . . ?
C83 N26 C84 N27 -122.2(9) . . . . ?
C83 N25 C98 N34 -118.2(9) . . . . ?
C83 N25 C98 C97 -6.1(10) . . . . ?
C83 N25 C82 N24 119.8(10) . . . . ?
C93 N34 C98 N25 -80.6(12) . . . . ?
C93 N34 C98 C97 168.1(9) . . . . ?
C93 N34 C92 N33 -170.7(9) . . . . ?
C93 N34 C92 O32 9.9(18) . . . . ?
C93 N35 C94 O33 -14.0(18) . . . . ?
C93 N35 C94 N36 166.2(9) . . . . ?
C93 N35 C99 N24 85.3(12) . . . . ?
C93 N35 C99 C100 -163.7(9) . . . . ?
C90 N31 C89 N38 107.7(10) . . . 7_565 ?
C90 N32 C96 C95 5.4(10) . . . . ?
C90 N32 C96 N27 115.4(9) . . . . ?
C90 N32 C91 N33 -120.7(9) . . . . ?
C79 N38 C101 N29 -116.3(9) . . . . ?
C79 N38 C101 C102 -4.5(10) . . . . ?
C79 N37 C102 N30 111.4(9) . . . . ?
C79 N37 C102 C101 0.7(10) . . . . ?
C79 N37 C80 N23 -112.1(11) . . . . ?
C94 N35 C93 N34 115.3(11) . . . . ?
C94 N35 C99 N24 -113.5(10) . . . . ?
C94 N35 C99 C100 -2.5(12) . . . . ?
C94 N36 C88 N30 -117.9(11) . . . . ?
C94 N36 C100 N23 114.6(10) . . . . ?
C94 N36 C100 C99 3.5(12) . . . . ?
C46 C47 C48 C49 1.9(17) . . . . ?
C4 C3 C2 C1 179.4(10) . . . . ?
C4 C3 C2 C7 0.9(16) . . . . ?
C2 C3 C4 C5 -0.6(16) . . . . ?
C7 C6 C5 C4 2.1(15) . . . . ?
C7 C6 C5 C8 177.4(9) . . . . ?
C49 N5 C45 C46 2.9(16) . . . . ?
C49 N5 C44 C41 -83.3(12) . . . . ?
C87 N29 C101 N38 110.3(9) . . . . ?
C87 N29 C101 C102 -0.8(11) . . . . ?
C87 N30 C102 N37 -115.5(9) . . . . ?
C87 N30 C102 C101 -3.5(10) . . . . ?
C87 N30 C88 N36 117.2(11) . . . . ?
C38 C43 C42 C41 2.1(18) . . . . ?
C38 C39 C40 C41 3.2(19) . . . . ?
C51 C50 C47 C46 -42.9(15) . . . . ?
C51 C50 C47 C48 135.8(11) . . . . ?
C51 C50 C54 C53 0.8(17) . . . . ?
C102 N37 C79 N38 -3.5(11) . . . . ?
C102 N37 C79 O26 175.5(10) . . . . ?
C102 N37 C80 N23 80.1(13) . . . . ?
C102 N30 C87 O30 -172.9(9) . . . . ?
C102 N30 C87 N29 3.2(11) . . . . ?
C102 N30 C88 N36 -84.4(13) . . . . ?
C8 N1 C13 C12 -175.3(9) . . . . ?
C8 N1 C9 C10 174.7(12) . . . . ?
C11 C14 C18 C17 -175.2(12) . . . . ?
C11 C14 C15 C16 174.5(11) . . . . ?
C11 C10 C9 N1 1(2) . . . . ?
C101 N38 C79 O26 -173.9(9) . . . . ?
C101 N38 C79 N37 5.1(10) . . . . ?
C101 N29 C87 O30 174.5(10) . . . . ?
C101 N29 C87 N30 -1.3(11) . . . . ?
C21 C20 C25 C24 2.0(14) . . . . ?
C31 N3 C26 C23 -53.3(13) . . . . ?
C31 N3 C27 C28 -4.1(16) . . . . ?
C84 N26 C97 N33 -91.8(10) . . . . ?
C84 N26 C97 C98 155.8(8) . . . . ?
C84 N26 C83 O28 21.6(14) . . . . ?
C84 N26 C83 N25 -158.8(8) . . . . ?
C84 N27 C96 C95 -168.9(8) . . . . ?
C84 N27 C96 N32 80.5(11) . . . . ?
C84 N27 C85 O29 -4.7(15) . . . . ?
C84 N27 C85 N28 171.6(8) . . . . ?
C29 C28 C27 N3 2.3(17) . . . . ?
C29 C32 C33 C34 176.7(11) . . . . ?
C29 C32 C36 C35 -177.2(12) . . . . ?
C32 C29 C30 C31 172.2(11) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C32 C36 C35 N4 2(2) . . . . ?
C96 C95 N28 C86 166.7(8) . . . . ?
C96 C95 N28 C85 4.4(10) . . . . ?
C96 C95 N31 C89 -167.5(8) . . . . ?
C96 C95 N31 C90 1.3(10) . . . . ?
C96 N27 C84 N26 -78.9(11) . . . . ?
C96 N27 C85 O29 -173.6(9) . . . . ?
C96 N27 C85 N28 2.6(11) . . . . ?
C96 N32 C90 O31 174.5(9) . . . . ?
C96 N32 C90 N31 -4.8(11) . . . . ?
C96 N32 C91 N33 85.5(11) . . . . ?
C99 N35 C93 N34 -85.0(13) . . . . ?
C99 N35 C94 O33 -175.5(11) . . . . ?
C99 N35 C94 N36 4.7(12) . . . . ?
C99 N24 C81 O27 178.3(10) . . . . ?
C99 N24 C81 N23 -3.5(12) . . . . ?
C99 N24 C82 N25 80.6(13) . . . . ?
C43 C38 C39 C40 -0.6(18) . . . . ?
C82 N24 C81 O27 10.9(16) . . . . ?
C82 N24 C81 N23 -170.8(9) . . . . ?
C82 N24 C99 N35 -79.3(12) . . . . ?
C82 N24 C99 C100 168.4(9) . . . . ?
C82 N25 C98 N34 87.1(11) . . . . ?
C82 N25 C98 C97 -160.8(8) . . . . ?
C82 N25 C83 O28 -18.5(16) . . . . ?
C82 N25 C83 N26 162.0(9) . . . . ?
C85 N28 C86 N29 -114.4(10) . . . 7_565 ?
C85 N27 C84 N26 113.1(10) . . . . ?
C85 N27 C96 C95 0.1(10) . . . . ?
C85 N27 C96 N32 -110.4(9) . . . . ?
C59 N11 C75 N18 -114.8(14) . . . . ?
C59 N11 C75 C76 -4.2(14) . . . . ?
C59 N12 C60 N13 -121.6(13) . . . . ?
C59 N12 C76 N17 113.8(13) . . . . ?
C59 N12 C76 C75 1.6(13) . . . . ?
C47 C50 C51 C52 178.4(10) . . . . ?
C47 C50 C54 C53 -177.0(11) . . . . ?
C14 C11 C12 C13 173.7(10) . . . . ?
C14 C11 C10 C9 -174.3(12) . . . . ?
C14 C18 C17 N2 -1(2) . . . . ?
C14 C15 C16 N2 3(2) . . . . ?
C26 N3 C31 C30 -172.7(10) . . . . ?
C26 N3 C27 C28 170.7(10) . . . . ?
C26 C23 C24 C25 176.9(9) . . . . ?
C26 C23 C22 C21 -174.7(9) . . . . ?
C42 C41 C44 N5 102.0(12) . . . . ?
C42 C41 C40 C39 -3.1(18) . . . . ?
C88 N30 C87 O30 -12.3(15) . . . . ?
C88 N30 C87 N29 163.8(9) . . . . ?
C88 N30 C102 N37 84.5(11) . . . . ?
C88 N30 C102 C101 -163.5(9) . . . . ?
C88 N36 C94 O33 12.4(18) . . . . ?
C88 N36 C94 N35 -167.8(10) . . . . ?
C88 N36 C100 N23 -83.1(12) . . . . ?
C88 N36 C100 C99 165.8(9) . . . . ?
C78 N14 C61 O21 173.4(11) . . . . ?
C78 N14 C61 N13 -6.5(13) . . . . ?
C78 N14 C70 N22 73.7(16) . . . . ?
C78 N15 C63 N16 5.6(14) . . . . ?
C78 N15 C63 O25 -178.2(13) . . . . ?
C78 N15 C62 N7 -83.1(16) . . . . ?
C92 N34 C98 N25 112.2(10) . . . . ?
C92 N34 C98 C97 0.9(11) . . . . ?
C92 N34 C93 N35 -114.2(11) . . . . ?
C92 N33 C97 N26 -116.9(9) . . . . ?
C92 N33 C97 C98 -4.2(10) . . . . ?
C92 N33 C91 N32 125.2(10) . . . . ?
C44 N5 C45 C46 -172.9(10) . . . . ?
C44 N5 C49 C48 175.0(10) . . . . ?
C44 C41 C42 C43 -177.2(11) . . . . ?
C44 C41 C40 C39 174.5(11) . . . . ?
C13 N1 C8 C5 -53.0(13) . . . . ?
C13 N1 C9 C10 -3.9(19) . . . . ?
C12 C11 C14 C18 17.1(17) . . . . ?
C12 C11 C14 C15 -159.8(11) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
C10 C11 C14 C18 -165.6(13) . . . . ?
C10 C11 C14 C15 17.5(17) . . . . ?
C10 C11 C12 C13 -3.8(17) . . . . ?
C27 N3 C31 C30 2.1(16) . . . . ?
C27 N3 C26 C23 131.8(10) . . . . ?
C27 C28 C29 C32 -174.2(10) . . . . ?
C27 C28 C29 C30 1.4(17) . . . . ?
C69 N21 C68 N20 -95.4(16) . . . . ?
C100 N23 C81 O27 -177.0(10) . . . . ?
C100 N23 C81 N24 4.8(12) . . . . ?
C100 N23 C80 N37 -84.1(13) . . . . ?
C100 N36 C94 O33 175.0(11) . . . . ?
C100 N36 C94 N35 -5.1(12) . . . . ?
C100 N36 C88 N30 81.2(14) . . . . ?
C22 C23 C24 C25 0.5(14) . . . . ?
C22 C23 C26 N3 -78.2(11) . . . . ?
C9 N1 C8 C5 128.4(11) . . . . ?
C9 N1 C13 C12 3.2(16) . . . . ?
C77 N16 C63 N15 -12.1(14) . . . . ?
C77 N16 C63 O25 171.8(13) . . . . ?
C77 N16 C64 N17 80.8(16) . . . . ?
C77 N13 C61 N14 1.7(13) . . . . ?
C77 N13 C61 O21 -178.3(11) . . . . ?
C77 N13 C60 N12 -84.9(15) . . . . ?
C53 N6 C52 C51 3.9(19) . . . . ?
C39 C38 C43 C42 -2.0(17) . . . . ?
C57 N10 C74 N19 -115.9(13) . . . . ?
C57 N10 C74 C73 -3.9(14) . . . . ?
C57 N10 C58 N11 109.5(13) . . . 5_565 ?
C61 N14 C78 N15 120.2(13) . . . . ?
C61 N14 C78 C77 8.2(12) . . . . ?
C61 N14 C70 N22 -126.8(12) . . . . ?
C61 N13 C77 N16 -107.3(14) . . . . ?
C61 N13 C77 C78 3.3(13) . . . . ?
C61 N13 C60 N12 116.0(13) . . . . ?
C63 N16 C77 N13 124.2(14) . . . . ?
C63 N16 C77 C78 13.2(13) . . . . ?
C63 N16 C64 N17 -133.6(12) . . . . ?
C63 N15 C78 N14 -109.0(14) . . . . ?
C63 N15 C78 C77 2.4(13) . . . . ?
C63 N15 C62 N7 115.7(14) . . . . ?
C73 N20 C67 N19 4.7(14) . . . . ?
C73 N20 C67 O23 -175.6(12) . . . . ?
C73 N20 C68 N21 -77.1(18) . . . . ?
C40 C41 C42 C43 0.4(18) . . . . ?
C40 C41 C44 N5 -75.7(14) . . . . ?
C65 N17 C76 N12 -118.9(13) . . . . ?
C65 N17 C76 C75 -6.7(14) . . . . ?
C65 N17 C64 N16 126.9(13) . . . . ?
C65 N18 C75 N11 112.9(14) . . . . ?
C65 N18 C75 C76 2.9(14) . . . . ?
C74 N19 C67 N20 -5.9(14) . . . . ?
C74 N19 C67 O23 174.4(11) . . . . ?
C74 N19 C66 N18 81.1(17) . . . 5_565 ?
C74 N10 C57 O19 -170.9(13) . . . . ?
C74 N10 C57 N9 6.6(14) . . . . ?
C74 N10 C58 N11 -91.5(15) . . . 5_565 ?
C74 C73 N9 C56 161.7(11) . . . . ?
C74 C73 N9 C57 4.4(14) . . . . ?
C30 C29 C32 C33 -152.5(11) . . . . ?
C30 C29 C32 C36 23.6(17) . . . . ?
C60 N12 C59 N11 -164.3(12) . . . . ?
C60 N12 C59 O20 16(2) . . . . ?
C60 N12 C76 N17 -85.6(15) . . . . ?
C60 N12 C76 C75 162.2(12) . . . . ?
C60 N13 C77 N16 91.9(15) . . . . ?
C60 N13 C77 C78 -157.5(11) . . . . ?
C60 N13 C61 N14 162.6(10) . . . . ?
C60 N13 C61 O21 -17.3(19) . . . . ?
C33 C32 C36 C35 -1.0(19) . . . . ?
C54 C50 C51 C52 0.6(16) . . . . ?
C54 C50 C47 C46 134.8(12) . . . . ?
C54 C50 C47 C48 -46.5(16) . . . . ?
C18 C14 C15 C16 -2.4(18) . . . . ?
C71 C72 N21 C69 -14.5(13) . . . . ?
C71 C72 N21 C68 165.8(11) . . . . ?
C71 C72 N8 C55 -12.6(13) . . . . ?
C71 C72 N8 C56 -170.9(10) . . . . ?
C91 N33 C97 N26 84.6(11) . . . . ?
C91 N33 C97 C98 -162.7(8) . . . . ?
C91 N33 C92 N34 163.2(9) . . . . ?
C91 N33 C92 O32 -17.4(17) . . . . ?
C91 N32 C90 O31 18.1(15) . . . . ?
C91 N32 C90 N31 -161.2(8) . . . . ?
C91 N32 C96 C95 161.2(8) . . . . ?
C91 N32 C96 N27 -88.8(10) . . . . ?
C36 C32 C33 C34 0.5(18) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C75 N11 C59 N12 5.5(14) . . . . ?
C75 N11 C59 O20 -174.7(12) . . . . ?
C75 N18 C65 N17 -7.1(14) . . . . ?
C75 N18 C65 O24 175.6(13) . . . . ?
C34 N4 C35 C36 -2(2) . . . . ?
C35 N4 C34 C33 2(2) . . . . ?
C16 N2 C17 C18 1(2) . . . . ?
C62 N15 C78 N14 88.1(15) . . . . ?
C62 N15 C78 C77 -160.6(12) . . . . ?
C62 N15 C63 N16 168.6(12) . . . . ?
C62 N15 C63 O25 -15(2) . . . . ?
C17 N2 C16 C15 -2(2) . . . . ?
C67 N20 C73 C74 -1.6(13) . . . . ?
C67 N20 C73 N9 -114.7(13) . . . . ?
C67 N20 C68 N21 114.6(15) . . . . ?
C67 N19 C74 N10 117.5(13) . . . . ?
C67 N19 C74 C73 4.7(13) . . . . ?
C67 N19 C66 N18 -109.0(14) . . . 5_565 ?
C76 N12 C59 N11 -4.4(14) . . . . ?
C76 N12 C59 O20 175.8(11) . . . . ?
C76 N12 C60 N13 80.5(17) . . . . ?
C76 N17 C65 N18 8.7(15) . . . . ?
C76 N17 C65 O24 -173.9(13) . . . . ?
C76 N17 C64 N16 -81.2(17) . . . . ?
C72 C71 N22 C69 -6.1(12) . . . . ?
C72 C71 N22 C70 -160.0(12) . . . . ?
C72 C71 N7 C55 -7.5(13) . . . . ?
C72 C71 N7 C62 169.5(12) . . . . ?
C72 N21 C68 N20 84.2(17) . . . . ?
C66 N19 C74 N10 -71.4(17) . . . . ?
C66 N19 C74 C73 175.7(12) . . . . ?
C66 N19 C67 N20 -177.0(12) . . . . ?
C66 N19 C67 O23 3(2) . . . . ?
C66 N18 C65 N17 -168.5(12) 5_565 . . . ?
C66 N18 C65 O24 14(2) 5_565 . . . ?
C66 N18 C75 N11 -85.3(16) 5_565 . . . ?
C66 N18 C75 C76 164.8(11) 5_565 . . . ?
C70 N14 C78 N15 -78.9(15) . . . . ?
C70 N14 C78 C77 169.1(11) . . . . ?
C70 N14 C61 O21 11.6(18) . . . . ?
C70 N14 C61 N13 -168.3(11) . . . . ?
C64 N17 C65 N18 163.5(12) . . . . ?
C64 N17 C65 O24 -19(2) . . . . ?
C64 N17 C76 N12 87.2(15) . . . . ?
C64 N17 C76 C75 -160.6(12) . . . . ?
C64 N16 C77 N13 -88.5(16) . . . . ?
C64 N16 C77 C78 160.4(11) . . . . ?
C64 N16 C63 N15 -160.6(11) . . . . ?
C64 N16 C63 O25 23(2) . . . . ?
C5 C6 C7 C2 -1.9(15) . . . . ?
N22 C69 N21 C72 11.2(13) . . . . ?
N22 C69 N21 C68 -169.1(11) . . . . ?
N22 C71 C72 N21 12.0(12) . . . . ?
N22 C71 C72 N8 -108.3(10) . . . . ?
N22 C71 N7 C55 106.9(13) . . . . ?
N22 C71 N7 C62 -76.0(16) . . . . ?
N21 C69 N22 C71 -2.9(13) . . . . ?
N21 C69 N22 C70 152.5(11) . . . . ?
N21 C72 N8 C55 -125.0(13) . . . . ?
N21 C72 N8 C56 76.8(16) . . . . ?
N8 C55 N7 C71 -0.2(13) . . . . ?
N8 C55 N7 C62 -177.4(11) . . . . ?
N8 C56 N9 C57 -114.7(12) . . . . ?
N8 C56 N9 C73 89.7(14) . . . . ?
N8 C72 N21 C69 98.6(14) . . . . ?
N8 C72 N21 C68 -81.1(16) . . . . ?
N7 C55 N8 C56 166.1(10) . . . . ?
N7 C55 N8 C72 8.2(13) . . . . ?
N7 C71 C72 N21 131.9(10) . . . . ?
N7 C71 C72 N8 11.6(12) . . . . ?
N7 C71 N22 C69 -119.2(12) . . . . ?
N7 C71 N22 C70 87.0(15) . . . . ?
N9 C56 N8 C55 122.9(11) . . . . ?
N9 C56 N8 C72 -81.7(13) . . . . ?
N9 C73 C74 N19 119.2(10) . . . . ?
N9 C73 C74 N10 -0.3(13) . . . . ?
C68 N20 C73 C74 -171.0(12) . . . . ?
C68 N20 C73 N9 75.9(16) . . . . ?
C68 N20 C67 N19 174.2(12) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C58 N10 C57 O19 -9(2) . . . . ?
C58 N10 C57 N9 168.3(11) . . . . ?
C58 N10 C74 N19 83.4(16) . . . . ?
C58 N10 C74 C73 -164.7(11) . . . . ?
C58 N11 C59 N12 175.3(10) 5_565 . . . ?
C58 N11 C59 O20 -5(2) 5_565 . . . ?
C58 N11 C75 N18 75.4(16) 5_565 . . . ?
C58 N11 C75 C76 -174.1(11) 5_565 . . . ?
C80 N37 C79 N38 -172.7(8) . . . . ?
C80 N37 C79 O26 6.3(16) . . . . ?
C80 N37 C102 N30 -79.9(12) . . . . ?
C80 N37 C102 C101 169.4(8) . . . . ?
C80 N23 C81 O27 -17.0(17) . . . . ?
C80 N23 C81 N24 164.7(9) . . . . ?
C80 N23 C100 N36 86.3(12) . . . . ?
C80 N23 C100 C99 -163.8(9) . . . . ?
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 -0.178 0.250 1102.1 243.5 ?
2 0.000 -0.756 0.750 1102.1 243.7 ?
3 0.191 0.328 0.690 57.5 27.5 ?
4 0.191 0.672 0.190 57.5 31.0 ?
5 0.500 -0.605 0.250 1102.1 243.5 ?
6 0.309 0.172 0.310 57.5 29.2 ?
7 0.500 0.691 0.750 1102.1 243.7 ?
8 0.309 0.828 0.810 57.5 25.6 ?
9 0.691 0.172 0.190 57.5 31.0 ?
10 0.691 0.828 0.690 57.5 27.5 ?
11 0.809 0.328 0.810 57.5 25.6 ?
12 0.809 0.672 0.310 57.5 29.2 ?
