#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569159.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_1569159
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                 126.907(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.161(3)
_cell_length_b                   17.1650(12)
_cell_length_c                   36.082(2)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.76
_cell_volume                     24842(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      300.0
_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  0.0891
_diffrn_reflns_av_unetI/netI     0.0823
_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            128261
_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         27.572
_diffrn_reflns_theta_min         2.354
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.533
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28187
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²+442.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18454
_reflns_number_total             28187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_300K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        24841(3)
_cod_database_code               1569159
_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(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C101(H101), C97(H97), C99(H99), C96(H96), C100(H100), C98(H98),
 C102(H102), C77(H77), C78(H78), C75(H75), C72(H72), C73(H73), C71(H71),
 C74(H74), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C80(H80A,H80B), C93(H93A,H93B), C89(H89A,H89B), C8(H8A,H8B),
 C56(H56A,H56B), C26(H26A,H26B), C84(H84A,H84B), C82(H82A,H82B), C88(H88A,H88B),
  C44(H44A,H44B), C91(H91A,H91B), C60(H60A,H60B), C62(H62A,H62B), C70(H70A,
 H70B), C58(H58A,H58B), C66(H66A,H66B), C64(H64A,H64B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C6(H6), C45(H45), C3(H3), C52(H52), C46(H46),
 C49(H49), C4(H4), C31(H31), C27(H27), C30(H30), C7(H7), C43(H43), C24(H24),
 C12(H12), C51(H51), C28(H28), C54(H54), C9(H9), C53(H53), C39(H39), C13(H13),
 C48(H48), C42(H42), C36(H36), C33(H33), C34(H34), C10(H10), C17(H17), C15(H15),
  C40(H40), C35(H35), C18(H18), C16(H16)
;
_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 0.16985(2) 0.13834(2) 0.15671(2) 0.02790(9) Uani 1 1 d . . . . .
U2 U 0.15676(2) -0.06671(2) 0.20822(2) 0.02881(9) Uani 1 1 d . . . . .
U3 U 0.09107(2) 0.08115(2) 0.13812(2) 0.04369(12) Uani 1 1 d . . . . .
O7 O 0.14374(15) 0.0430(4) 0.1670(2) 0.0379(16) Uani 1 1 d . . . . .
O13 O 0.20681(17) -0.0631(4) 0.2164(3) 0.0432(17) Uani 1 1 d . . . . .
O10 O 0.15889(17) 0.2533(4) 0.1118(2) 0.0400(16) Uani 1 1 d . . . . .
O14 O 0.18722(16) -0.1842(4) 0.2584(3) 0.0399(16) Uani 1 1 d . . . . .
O12 O 0.21786(16) 0.0611(4) 0.2170(2) 0.0386(16) Uani 1 1 d . . . . .
O8 O 0.11266(16) 0.1651(4) 0.1123(3) 0.0419(17) Uani 1 1 d . . . . .
O3 O 0.13910(18) -0.1295(4) 0.1596(2) 0.0471(18) Uani 1 1 d . . . . .
O15 O 0.14065(17) -0.1499(4) 0.2479(3) 0.0427(17) Uani 1 1 d . . . . .
O2 O 0.17440(18) 0.1952(4) 0.2014(2) 0.0393(16) Uani 1 1 d . . . . .
O6 O 0.10593(18) 0.1380(5) 0.1878(3) 0.0521(19) Uani 1 1 d . . . . .
O16 O 0.22340(17) 0.1961(5) 0.1815(3) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.234228 0.164048 0.176074 0.080 Uiso 1 1 d R U . . .
H16B H 0.236711 0.201273 0.211663 0.080 Uiso 1 1 d R U . . .
O4 O 0.17679(19) -0.0115(4) 0.2593(2) 0.0464(18) Uani 1 1 d . . . . .
O18 O 0.04875(17) 0.1858(4) 0.0952(3) 0.058(2) Uani 1 1 d . . . . .
O1 O 0.16803(18) 0.0842(4) 0.1132(2) 0.0420(17) Uani 1 1 d . . . . .
O9 O 0.10363(18) -0.0325(4) 0.1821(3) 0.055(2) Uani 1 1 d . . . . .
O5 O 0.0725(2) 0.0257(4) 0.0864(3) 0.066(2) Uani 1 1 d . . . . .
O29 O 0.19947(17) 0.6500(4) 0.1036(3) 0.0453(18) Uani 1 1 d . . . . .
N26 N 0.2942(2) 0.6191(5) 0.1739(3) 0.0360(18) Uani 1 1 d . . . . .
O26 O 0.27584(19) 0.4542(4) -0.0610(3) 0.0483(18) Uani 1 1 d . . . . .
N38 N 0.2997(2) 0.5374(5) -0.0844(3) 0.0364(18) Uani 1 1 d . . . . .
N33 N 0.3326(2) 0.7273(5) 0.2001(3) 0.0385(19) Uani 1 1 d . . . . .
N3 N 0.38714(19) -0.0908(5) 0.3669(3) 0.0375(19) Uani 1 1 d . . . . .
N35 N 0.3846(2) 0.6023(5) 0.1502(3) 0.042(2) Uani 1 1 d . . . . .
N32 N 0.2880(2) 0.8094(4) 0.1851(3) 0.0357(18) Uani 1 1 d . . . . .
C19 C 0.22853(19) -0.0076(4) 0.2280(3) 0.0201(16) Uani 1 1 d . U . . .
N28 N 0.20740(19) 0.7797(4) 0.1258(3) 0.0347(18) Uani 1 1 d . . . . .
O23 O -0.0603(2) 0.4532(6) 0.1130(3) 0.068(2) Uani 1 1 d . . . . .
N1 N 0.1620(2) 0.5890(4) -0.0068(3) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.1147(2) 0.2195(5) 0.0416(3) 0.069(3) Uani 1 1 d . . . . .
N24 N 0.3474(2) 0.4926(5) 0.1249(3) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.1825(3) -0.4368(5) 0.4122(3) 0.050(2) Uani 1 1 d . . . . .
N31 N 0.2444(2) 0.8905(5) 0.1504(3) 0.0384(19) Uani 1 1 d . . . . .
N34 N 0.3664(2) 0.6566(5) 0.1931(3) 0.043(2) Uani 1 1 d . . . . .
O17 O 0.0378(3) 0.0420(6) 0.1328(4) 0.091(3) Uani 1 1 d . U . . .
H17A H 0.025664 0.081998 0.125916 0.136 Uiso 1 1 d R U . . .
H17B H 0.043924 0.029038 0.159626 0.136 Uiso 1 1 d R U . . .
C95 C 0.2343(3) 0.8256(5) 0.1642(3) 0.035(2) Uani 1 1 d . . . . .
H95 H 0.228571 0.842598 0.184564 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3278(2) -0.0751(6) 0.2961(3) 0.035(2) Uani 1 1 d . . . . .
N25 N 0.3261(2) 0.5504(5) 0.1626(3) 0.042(2) Uani 1 1 d . . . . .
O31 O 0.2912(2) 0.9274(4) 0.1576(3) 0.054(2) Uani 1 1 d . . . . .
N37 N 0.3317(2) 0.4888(5) -0.0132(3) 0.0409(19) Uani 1 1 d . . . . .
O19 O 0.0810(2) 0.3505(5) 0.1870(3) 0.062(2) Uani 1 1 d . . . . .
N29 N 0.1623(2) 0.8527(5) 0.0604(3) 0.0372(18) Uani 1 1 d . . . . .
N23 N 0.3493(2) 0.4749(5) 0.0651(3) 0.046(2) Uani 1 1 d . . . . .
N30 N 0.1327(2) 0.8976(5) -0.0116(3) 0.046(2) Uani 1 1 d . . . . .
N27 N 0.25051(19) 0.6988(4) 0.1641(3) 0.0343(18) Uani 1 1 d . . . . .
O32 O 0.3671(2) 0.7916(4) 0.1886(3) 0.059(2) Uani 1 1 d . . . . .
O21 O -0.1097(2) 0.3245(5) -0.1125(4) 0.077(3) Uani 1 1 d . . . . .
O33 O 0.3956(2) 0.7094(5) 0.1221(3) 0.060(2) Uani 1 1 d . . . . .
O30 O 0.1323(2) 0.7658(4) -0.0004(3) 0.058(2) Uani 1 1 d . . . . .
O28 O 0.27024(19) 0.5198(5) 0.1202(3) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.1385(3) 0.4945(5) 0.0212(4) 0.038(2) Uani 1 1 d . . . . .
N36 N 0.3858(2) 0.5861(6) 0.0900(3) 0.048(2) Uani 1 1 d . . . . .
O20 O 0.11038(19) 0.5507(5) 0.2012(3) 0.065(2) Uani 1 1 d . . . . .
C22 C 0.3071(3) -0.1197(5) 0.3004(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.315136 -0.165141 0.318012 0.047 Uiso 1 1 calc R U . . .
C37 C 0.1653(2) -0.1965(6) 0.2648(3) 0.035(2) Uani 1 1 d . . . . .
N14 N -0.0725(2) 0.2245(6) -0.0671(4) 0.061(3) Uani 1 1 d . . . . .
O27 O 0.3028(2) 0.4335(5) 0.0590(3) 0.064(2) Uani 1 1 d . . . . .
O22 O -0.0815(2) 0.3377(6) 0.0163(4) 0.078(3) Uani 1 1 d . . . . .
O24 O -0.0338(2) 0.6483(6) 0.1095(3) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.1365(3) 0.2665(6) 0.0684(4) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.2742(2) -0.0977(5) 0.2788(3) 0.031(2) Uani 1 1 d . . . . .
H21 H 0.260134 -0.128657 0.281234 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2835(2) 0.0161(6) 0.2502(3) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.275902 0.063046 0.234149 0.047 Uiso 1 1 calc R U . . .
N9 N 0.0313(2) 0.3072(6) 0.1698(4) 0.057(3) Uani 1 1 d . . . . .
N6 N 0.2289(3) -0.2563(6) 0.6168(4) 0.059(3) Uani 1 1 d . . . . .
C38 C 0.1666(2) -0.2675(6) 0.2908(3) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.1634(3) 0.4720(6) 0.0672(4) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.180296 0.506440 0.087901 0.052 Uiso 1 1 calc R U . . .
N16 N -0.0217(2) 0.2204(6) -0.0928(4) 0.060(3) Uani 1 1 d . . . . .
C83 C 0.2951(3) 0.5585(6) 0.1496(3) 0.038(2) Uani 1 1 d . . . . .
N7 N -0.0066(2) 0.1595(6) 0.0422(4) 0.059(3) Uani 1 1 d . . . . .
N19 N -0.0048(3) 0.4607(7) 0.1764(4) 0.065(3) Uani 1 1 d . . . . .
C86 C 0.1723(2) 0.7996(6) 0.0975(4) 0.042(2) Uani 1 1 d . . . . .
H86A H 0.159341 0.752155 0.084458 0.051 Uiso 1 1 calc R U . . .
H86B H 0.167267 0.822712 0.117146 0.051 Uiso 1 1 calc R U . . .
N11 N 0.0702(2) 0.5528(6) 0.2132(3) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.2129(3) -0.3267(6) 0.5361(4) 0.045(3) Uani 1 1 d . . . . .
C90 C 0.2762(2) 0.8811(6) 0.1635(3) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.1598(3) -0.4164(7) 0.4180(4) 0.049(3) Uani 1 1 d . . . . .
H45 H 0.137317 -0.426696 0.394989 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1131(3) 0.3695(6) 0.0064(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.096288 0.334695 -0.013944 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3302(3) 0.4636(6) 0.0806(4) 0.045(3) Uani 1 1 d . . . . .
C80 C 0.3408(3) 0.4378(6) 0.0241(4) 0.046(3) Uani 1 1 d . . . . .
H80A H 0.322399 0.402398 0.013358 0.055 Uiso 1 1 calc R U . . .
H80B H 0.359685 0.406651 0.031958 0.055 Uiso 1 1 calc R U . . .
C101 C 0.1670(3) 0.9359(6) 0.0662(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.159944 0.956680 0.084287 0.046 Uiso 1 1 calc R U . . .
C93 C 0.3939(3) 0.6389(7) 0.1927(4) 0.044(2) Uani 1 1 d . . . . .
H93A H 0.409059 0.604579 0.218467 0.053 Uiso 1 1 calc R U . . .
H93B H 0.405879 0.686703 0.197234 0.053 Uiso 1 1 calc R U . . .
C52 C 0.2053(4) -0.2301(7) 0.5757(5) 0.059(3) Uani 1 1 d . . . . .
H52 H 0.194416 -0.185193 0.574380 0.070 Uiso 1 1 calc R U . . .
C79 C 0.3001(3) 0.4895(6) -0.0533(4) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.4668(2) -0.0462(6) 0.5077(3) 0.037(2) Uani 1 1 d . . . . .
N17 N 0.0194(3) 0.6950(7) 0.1450(4) 0.067(3) Uani 1 1 d . . . . .
C97 C 0.3276(2) 0.6482(5) 0.2088(3) 0.033(2) Uani 1 1 d . . . . .
H97 H 0.333864 0.642396 0.240157 0.040 Uiso 1 1 calc R U . . .
C99 C 0.3804(3) 0.5198(6) 0.1422(4) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.398053 0.490203 0.169402 0.053 Uiso 1 1 calc R U . . .
C96 C 0.2640(2) 0.7705(5) 0.1897(3) 0.035(2) Uani 1 1 d . . . . .
H96 H 0.272885 0.764024 0.222190 0.042 Uiso 1 1 calc R U . . .
N18 N 0.0116(3) 0.5924(7) 0.1755(4) 0.063(3) Uani 1 1 d . . . . .
C89 C 0.2270(3) 0.9637(6) 0.1330(4) 0.043(2) Uani 1 1 d . . . . .
H89A H 0.218106 0.977297 0.149724 0.052 Uiso 1 1 calc R U . . .
H89B H 0.242737 1.003959 0.139067 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1695(3) -0.3801(7) 0.4583(4) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.153454 -0.364847 0.462049 0.060 Uiso 1 1 calc R U . . .
O25 O 0.0302(2) 0.2007(6) -0.0227(4) 0.088(3) Uani 1 1 d . . . . .
C2 C 0.1378(2) 0.3459(6) 0.0522(3) 0.036(2) Uani 1 1 d . . . . .
C87 C 0.1425(3) 0.8305(6) 0.0151(4) 0.041(2) Uani 1 1 d . . . . .
C49 C 0.2151(3) -0.4246(6) 0.4454(4) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.230566 -0.439041 0.440413 0.060 Uiso 1 1 calc R U . . .
N15 N -0.0187(3) 0.1684(6) -0.0343(4) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.2626(2) -0.0287(5) 0.2535(3) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.1131(3) 0.4414(6) -0.0094(4) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.096498 0.455396 -0.039927 0.055 Uiso 1 1 calc R U . . .
N10 N 0.0515(2) 0.4214(6) 0.2058(4) 0.056(3) Uani 1 1 d . . . . .
C31 C 0.3908(3) -0.0196(6) 0.3849(4) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.376445 0.020497 0.366062 0.057 Uiso 1 1 calc R U . . .
N13 N -0.0786(2) 0.2594(7) -0.1314(4) 0.067(3) Uani 1 1 d . . . . .
C27 C 0.4068(3) -0.1505(6) 0.3944(4) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.402944 -0.200368 0.382154 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4150(3) -0.0061(6) 0.4300(4) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.416879 0.043166 0.442043 0.057 Uiso 1 1 calc R U . . .
C100 C 0.3808(3) 0.5079(7) 0.1005(4) 0.047(3) Uani 1 1 d . . . . .
H100 H 0.399073 0.473211 0.108364 0.056 Uiso 1 1 calc R U . . .
C98 C 0.3498(2) 0.5998(6) 0.2023(3) 0.038(2) Uani 1 1 d . . . . .
H98 H 0.365785 0.568754 0.229942 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1623(2) 0.3975(5) 0.0814(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.178812 0.382455 0.111745 0.041 Uiso 1 1 calc R U . . .
N22 N -0.0595(2) 0.2248(6) 0.0086(4) 0.061(3) Uani 1 1 d . . . . .
N8 N 0.0105(2) 0.2100(6) 0.1085(4) 0.058(3) Uani 1 1 d . . . . .
C85 C 0.2179(2) 0.7049(5) 0.1284(3) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.1380(3) 0.5768(6) 0.0047(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.115671 0.588280 -0.022674 0.050 Uiso 1 1 calc R U . . .
H8B H 0.143273 0.613560 0.028606 0.050 Uiso 1 1 calc R U . . .
N21 N -0.0449(3) 0.2569(7) 0.0782(5) 0.072(3) Uani 1 1 d . . . . .
C56 C 0.0341(3) 0.2293(7) 0.1582(5) 0.056(3) Uani 1 1 d . . . . .
H56A H 0.030586 0.193332 0.175619 0.067 Uiso 1 1 calc R U . . .
H56B H 0.056576 0.221535 0.167874 0.067 Uiso 1 1 calc R U . . .
C43 C 0.1909(3) -0.3227(6) 0.3061(4) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.206649 -0.316549 0.300565 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3159(2) -0.0073(6) 0.2701(4) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.329565 0.022187 0.266148 0.054 Uiso 1 1 calc R U . . .
C55 C 0.0205(3) 0.1849(6) 0.0833(5) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.2026(3) -0.3658(6) 0.4933(4) 0.044(2) Uani 1 1 d . . . . .
C59 C 0.0875(3) 0.5825(8) 0.1997(4) 0.053(3) Uani 1 1 d . . . . .
C29 C 0.4372(2) -0.0630(6) 0.4586(4) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.2157(3) 0.5902(7) 0.0125(4) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.238206 0.577894 0.033798 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3631(2) -0.1035(7) 0.3162(4) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.362230 -0.158693 0.309807 0.058 Uiso 1 1 calc R U . . .
H26B H 0.370917 -0.076456 0.300848 0.058 Uiso 1 1 calc R U . . .
C51 C 0.1950(3) -0.2612(6) 0.5349(5) 0.054(3) Uani 1 1 d . . . . .
H51 H 0.176897 -0.240758 0.506928 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4322(3) -0.1380(7) 0.4402(4) 0.052(3) Uani 1 1 d . . . . .
H28 H 0.445959 -0.178855 0.458939 0.062 Uiso 1 1 calc R U . . .
C54 C 0.2387(3) -0.3535(7) 0.5794(4) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.251230 -0.395950 0.581854 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2045(3) 0.6269(6) -0.0286(4) 0.045(3) Uani 1 1 d . . . . .
N20 N -0.0244(3) 0.3469(7) 0.1411(4) 0.063(3) Uani 1 1 d . . . . .
C94 C 0.3895(3) 0.6414(7) 0.1210(4) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.1501(3) 0.6203(8) -0.0476(5) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.127325 0.629258 -0.068624 0.072 Uiso 1 1 calc R U . . .
C102 C 0.3545(3) 0.5309(6) -0.0164(3) 0.041(2) Uani 1 1 d . . . . .
H102 H 0.372494 0.497675 -0.010671 0.049 Uiso 1 1 calc R U . . .
C61 C -0.0895(3) 0.2748(7) -0.1050(5) 0.061(4) Uani 1 1 d . . . . .
C92 C 0.3567(3) 0.7315(6) 0.1935(4) 0.043(2) Uani 1 1 d . . . . .
C41 C 0.1686(3) -0.3977(6) 0.3374(4) 0.045(3) Uani 1 1 d . . . . .
C63 C 0.0004(3) 0.1965(8) -0.0477(5) 0.065(4) Uani 1 1 d . . . . .
C53 C 0.2464(3) -0.3189(8) 0.6189(4) 0.062(3) Uani 1 1 d . . . . .
H53 H 0.263766 -0.338526 0.647704 0.074 Uiso 1 1 calc R U . . .
C39 C 0.1430(3) -0.2769(7) 0.2980(4) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.126310 -0.239858 0.287352 0.067 Uiso 1 1 calc R U . . .
N12 N 0.0773(2) 0.6564(7) 0.1830(4) 0.069(3) Uani 1 1 d . . . . .
C65 C -0.0042(3) 0.6441(8) 0.1406(5) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.1934(3) 0.5716(6) 0.0222(4) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.201058 0.546470 0.049831 0.057 Uiso 1 1 calc R U . . .
C84 C 0.2680(3) 0.6256(5) 0.1802(4) 0.040(2) Uani 1 1 d . . . . .
H84A H 0.252186 0.583524 0.163682 0.048 Uiso 1 1 calc R U . . .
H84B H 0.277965 0.619852 0.212901 0.048 Uiso 1 1 calc R U . . .
C67 C -0.0322(3) 0.4213(9) 0.1409(4) 0.058(3) Uani 1 1 d . . . . .
N4 N 0.5242(3) -0.0108(8) 0.5963(4) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.2257(3) -0.3914(7) 0.4862(4) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.248373 -0.385693 0.509619 0.062 Uiso 1 1 calc R U . . .
C82 C 0.3372(3) 0.4794(6) 0.1537(4) 0.047(3) Uani 1 1 d . . . . .
H82A H 0.355625 0.457464 0.182937 0.056 Uiso 1 1 calc R U . . .
H82B H 0.319117 0.441804 0.138818 0.056 Uiso 1 1 calc R U . . .
N2 N 0.2755(4) 0.7140(9) -0.0483(6) 0.095(5) Uani 1 1 d . . . . .
C88 C 0.1050(3) 0.8960(8) -0.0600(4) 0.051(3) Uani 1 1 d . . . . .
H88A H 0.088412 0.933270 -0.065664 0.061 Uiso 1 1 calc R U . . .
H88B H 0.094938 0.844689 -0.067757 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2287(3) 0.6525(7) -0.0369(4) 0.056(3) Uani 1 1 d . . . . .
C42 C 0.1920(3) -0.3865(6) 0.3294(5) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.208779 -0.423118 0.340214 0.066 Uiso 1 1 calc R U . . .
C77 C -0.0553(3) 0.1968(7) -0.1128(5) 0.065(4) Uani 1 1 d . . . . .
H77 H -0.062650 0.155705 -0.136008 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4675(3) 0.0168(9) 0.5308(4) 0.069(4) Uani 1 1 d . . . . .
H36 H 0.448792 0.048444 0.517843 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4957(3) -0.0924(7) 0.5298(4) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.496509 -0.135789 0.514993 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1708(4) -0.4665(6) 0.3652(4) 0.056(3) Uani 1 1 d . . . . .
H44A H 0.149127 -0.491098 0.349574 0.067 Uiso 1 1 calc R U . . .
H44B H 0.186389 -0.504725 0.368627 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0575(3) 0.3594(8) 0.1872(4) 0.055(3) Uani 1 1 d . . . . .
C91 C 0.3234(3) 0.7930(6) 0.2149(4) 0.045(3) Uani 1 1 d . . . . .
H91A H 0.335292 0.838691 0.216111 0.053 Uiso 1 1 calc R U . . .
H91B H 0.330351 0.783331 0.246062 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5230(3) -0.0720(10) 0.5740(5) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.541697 -0.104076 0.588651 0.085 Uiso 1 1 calc R U . . .
C60 C 0.0961(3) 0.7115(9) 0.1774(6) 0.086(5) Uani 1 1 d . . . . .
H60A H 0.102236 0.754867 0.198283 0.103 Uiso 1 1 calc R U . . .
H60B H 0.116554 0.686841 0.186056 0.103 Uiso 1 1 calc R U . . .
C78 C -0.0536(3) 0.1670(7) -0.0720(5) 0.065(4) Uani 1 1 d . . . . .
H78 H -0.063051 0.114660 -0.077528 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1708(3) 0.6402(8) -0.0597(4) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.161960 0.662143 -0.088452 0.075 Uiso 1 1 calc R U . . .
C75 C 0.0467(3) 0.6085(8) 0.2099(4) 0.060(3) Uani 1 1 d . . . . .
H75 H 0.052059 0.620230 0.240245 0.073 Uiso 1 1 calc R U . . .
C72 C -0.0243(3) 0.1914(8) 0.0867(6) 0.071(4) Uani 1 1 d . . . . .
H72 H -0.026443 0.150294 0.103673 0.086 Uiso 1 1 calc R U . . .
C73 C 0.0089(3) 0.3295(8) 0.1807(5) 0.066(4) Uani 1 1 d . . . . .
H73 H 0.009073 0.290986 0.200830 0.079 Uiso 1 1 calc R U . . .
C71 C -0.0368(3) 0.1648(7) 0.0394(5) 0.063(4) Uani 1 1 d . . . . .
H71 H -0.047968 0.114175 0.031828 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2827(5) 0.6567(10) -0.0193(8) 0.101(7) Uani 1 1 d . . . . .
H17 H 0.303981 0.635509 -0.002454 0.122 Uiso 1 1 calc R U . . .
C62 C -0.0046(3) 0.1228(8) 0.0073(5) 0.077(5) Uani 1 1 d . . . . .
H62A H 0.018658 0.112593 0.021095 0.093 Uiso 1 1 calc R U . . .
H62B H -0.016001 0.073017 -0.001283 0.093 Uiso 1 1 calc R U . . .
C69 C -0.0631(3) 0.2794(9) 0.0330(6) 0.066(4) Uani 1 1 d . . . . .
C74 C 0.0224(3) 0.4079(8) 0.2051(5) 0.063(4) Uani 1 1 d . . . . .
H74 H 0.028746 0.405998 0.236637 0.076 Uiso 1 1 calc R U . . .
C70 C -0.0846(3) 0.2147(9) -0.0402(6) 0.089(5) Uani 1 1 d . . . . .
H70A H -0.102407 0.251907 -0.050605 0.107 Uiso 1 1 calc R U . . .
H70B H -0.094053 0.162850 -0.045624 0.107 Uiso 1 1 calc R U . . .
C15 C 0.2193(4) 0.7109(9) -0.0697(5) 0.070(4) Uani 1 1 d . . . . .
H15 H 0.197866 0.731342 -0.088316 0.084 Uiso 1 1 calc R U . . .
C58 C 0.0769(3) 0.4780(9) 0.2347(4) 0.067(4) Uani 1 1 d . . . . .
H58A H 0.098027 0.459001 0.242758 0.081 Uiso 1 1 calc R U . . .
H58B H 0.079119 0.483537 0.263133 0.081 Uiso 1 1 calc R U . . .
C40 C 0.1441(3) -0.3417(8) 0.3212(5) 0.063(3) Uani 1 1 d . . . . .
H40 H 0.128021 -0.348162 0.326103 0.075 Uiso 1 1 calc R U . . .
C66 C -0.0053(4) 0.5427(10) 0.1865(6) 0.081(5) Uani 1 1 d . . . . .
H66A H -0.028274 0.559699 0.169326 0.097 Uiso 1 1 calc R U . . .
H66B H 0.004850 0.548077 0.219278 0.097 Uiso 1 1 calc R U . . .
C35 C 0.4973(4) 0.0334(9) 0.5754(5) 0.074(4) Uani 1 1 d . . . . .
H35 H 0.497965 0.077791 0.590699 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2599(4) 0.6257(9) -0.0124(6) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.266639 0.586462 0.009360 0.093 Uiso 1 1 calc R U . . .
C76 C 0.0522(3) 0.6811(8) 0.1885(5) 0.068(4) Uani 1 1 d . . . . .
H76 H 0.059763 0.726395 0.209095 0.081 Uiso 1 1 calc R U . . .
C64 C 0.0089(4) 0.7692(10) 0.1193(6) 0.090(5) Uani 1 1 d . . . . .
H64A H -0.015255 0.771079 0.098468 0.108 Uiso 1 1 calc R U . . .
H64B H 0.016561 0.811884 0.141123 0.108 Uiso 1 1 calc R U . . .
C16 C 0.2446(5) 0.7363(10) -0.0725(6) 0.084(5) Uani 1 1 d . . . . .
H16 H 0.238430 0.774384 -0.094650 0.101 Uiso 1 1 calc R U . . .
C68 C -0.0487(3) 0.2916(9) 0.1114(6) 0.081(5) Uani 1 1 d . . . . .
H68A H -0.070478 0.316166 0.094576 0.098 Uiso 1 1 calc R U . . .
H68B H -0.048306 0.250294 0.130153 0.098 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 35.10(15) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O16 147.2(2) . . ?
O10 U1 U3 107.90(16) . . ?
O10 U1 O12 138.6(2) . . ?
O10 U1 O16 70.9(2) . . ?
O12 U1 U3 112.88(16) . . ?
O12 U1 O16 67.7(2) . . ?
O8 U1 U3 36.51(16) . . ?
O8 U1 O10 71.8(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 142.0(2) . . ?
O2 U1 U3 81.5(2) . . ?
O2 U1 O7 91.1(3) . . ?
O2 U1 O10 90.8(3) . . ?
O2 U1 O12 88.2(3) . . ?
O2 U1 O8 87.1(3) . . ?
O2 U1 O16 86.1(3) . . ?
O16 U1 U3 167.5(2) . . ?
O1 U1 U3 102.6(2) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O10 87.9(3) . . ?
O1 U1 O12 90.2(3) . . ?
O1 U1 O8 96.1(3) . . ?
O1 U1 O2 175.9(3) . . ?
O1 U1 O16 89.8(3) . . ?
O7 U2 U3 35.36(15) . . ?
O7 U2 O13 85.7(2) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O15 143.4(2) . . ?
O7 U2 O9 73.1(2) . . ?
O7 U2 C37 169.3(3) . . ?
O13 U2 U3 120.93(18) . . ?
O13 U2 O14 77.9(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 103.9(3) . . ?
O14 U2 U3 161.18(15) . . ?
O14 U2 C37 26.2(2) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.6(3) . . ?
O3 U2 O13 90.1(3) . . ?
O3 U2 O14 87.2(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 O9 89.0(3) . . ?
O3 U2 C37 90.2(3) . . ?
O15 U2 U3 108.96(15) . . ?
O15 U2 O14 52.5(2) . . ?
O15 U2 C37 26.3(2) . . ?
O4 U2 U3 93.5(2) . . ?
O4 U2 O7 89.9(3) . . ?
O4 U2 O13 87.7(3) . . ?
O4 U2 O14 87.7(3) . . ?
O4 U2 O3 174.8(3) . . ?
O4 U2 O15 83.3(3) . . ?
O4 U2 O9 94.8(3) . . ?
O4 U2 C37 85.7(3) . . ?
O9 U2 U3 37.79(18) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O14 123.4(2) . . ?
O9 U2 O15 71.6(2) . . ?
O9 U2 C37 97.5(3) . . ?
C37 U2 U3 135.12(19) . . ?
U2 U3 U1 69.168(10) . . ?
O7 U3 U1 34.82(15) . . ?
O7 U3 U2 34.68(15) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O18 144.5(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O17 143.4(3) . . ?
O8 U3 U1 37.17(15) . . ?
O8 U3 U2 105.25(15) . . ?
O8 U3 O18 74.3(2) . . ?
O8 U3 O9 142.2(2) . . ?
O8 U3 O17 145.8(3) . . ?
O6 U3 U1 85.2(2) . . ?
O6 U3 U2 91.5(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O18 85.1(3) . . ?
O6 U3 O9 89.7(3) . . ?
O6 U3 O5 174.9(4) . . ?
O6 U3 O17 90.3(4) . . ?
O18 U3 U1 109.79(17) . . ?
O18 U3 U2 176.5(2) . . ?
O18 U3 O17 72.0(3) . . ?
O9 U3 U1 105.82(17) . . ?
O9 U3 U2 36.99(17) . . ?
O9 U3 O18 143.4(2) . . ?
O9 U3 O17 71.8(3) . . ?
O5 U3 U1 99.3(3) . . ?
O5 U3 U2 92.3(3) . . ?
O5 U3 O7 93.4(3) . . ?
O5 U3 O8 89.4(3) . . ?
O5 U3 O18 91.1(3) . . ?
O5 U3 O9 91.3(3) . . ?
O5 U3 O17 85.3(4) . . ?
O17 U3 U1 175.0(2) . . ?
O17 U3 U2 108.7(2) . . ?
U1 O7 U3 110.1(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.0(2) . . ?
C19 O13 U2 132.8(5) . . ?
C1 O10 U1 130.3(6) . . ?
C37 O14 U2 92.6(5) . . ?
C19 O12 U1 142.5(6) . . ?
U3 O8 U1 106.3(3) . . ?
C37 O15 U2 94.5(6) . . ?
U1 O16 H16A 110.7 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.3 . . ?
C55 O18 U3 126.3(7) . . ?
U2 O9 U3 105.2(3) . . ?
C83 N26 C97 110.4(8) . . ?
C83 N26 C84 122.1(8) . . ?
C97 N26 C84 121.0(8) . . ?
C79 N38 C101 111.6(8) . 7_565 ?
C79 N38 C89 122.1(8) . 7_565 ?
C89 N38 C101 122.4(8) 7_565 7_565 ?
C92 N33 C97 112.0(8) . . ?
C92 N33 C91 122.6(8) . . ?
C91 N33 C97 121.2(8) . . ?
C31 N3 C27 120.3(9) . . ?
C31 N3 C26 120.3(9) . . ?
C27 N3 C26 119.3(8) . . ?
C99 N35 C93 123.7(9) . . ?
C94 N35 C93 120.0(9) . . ?
C94 N35 C99 113.4(9) . . ?
C90 N32 C96 111.3(8) . . ?
C90 N32 C91 120.7(8) . . ?
C91 N32 C96 123.4(8) . . ?
O13 C19 C20 117.9(7) . . ?
O12 C19 O13 117.8(7) . . ?
O12 C19 C20 124.3(8) . . ?
C86 N28 C95 125.6(8) . . ?
C85 N28 C95 110.1(8) . . ?
C85 N28 C86 121.6(8) . . ?
C9 N1 C8 117.4(9) . . ?
C13 N1 C8 122.0(9) . . ?
C13 N1 C9 120.6(10) . . ?
C81 N24 C99 112.1(8) . . ?
C81 N24 C82 122.6(9) . . ?
C82 N24 C99 123.6(9) . . ?
C45 N5 C49 121.3(10) . . ?
C45 N5 C44 118.4(11) . . ?
C49 N5 C44 120.1(10) . . ?
C95 N31 C89 125.5(9) . . ?
C90 N31 C95 111.7(8) . . ?
C90 N31 C89 121.8(8) . . ?
C93 N34 C98 123.8(9) . . ?
C92 N34 C93 123.1(9) . . ?
C92 N34 C98 112.1(8) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.1 . . ?
H17A O17 H17B 104.5 . . ?
N28 C95 H95 110.7 . . ?
N28 C95 C96 104.5(7) . . ?
N31 C95 N28 114.2(8) . . ?
N31 C95 H95 110.7 . . ?
N31 C95 C96 105.7(8) . . ?
C96 C95 H95 110.7 . . ?
C22 C23 C24 119.9(9) . . ?
C22 C23 C26 120.3(9) . . ?
C24 C23 C26 119.6(10) . . ?
C83 N25 C98 111.9(8) . . ?
C83 N25 C82 121.9(9) . . ?
C82 N25 C98 120.6(9) . . ?
C79 N37 C80 121.2(9) . . ?
C79 N37 C102 112.9(8) . . ?
C102 N37 C80 124.9(9) . . ?
C86 N29 C101 123.9(8) . . ?
C87 N29 C86 122.4(9) . . ?
C87 N29 C101 112.9(8) . . ?
C81 N23 C80 120.7(9) . . ?
C81 N23 C100 111.1(9) . . ?
C80 N23 C100 126.0(9) . . ?
C87 N30 C102 112.9(8) . 7_565 ?
C87 N30 C88 120.5(9) . . ?
C88 N30 C102 123.8(10) . 7_565 ?
C85 N27 C96 112.2(8) . . ?
C85 N27 C84 123.4(8) . . ?
C84 N27 C96 123.2(8) . . ?
C6 C5 C4 119.4(9) . . ?
C6 C5 C8 120.6(10) . . ?
C4 C5 C8 120.0(9) . . ?
C94 N36 C100 112.4(9) . . ?
C94 N36 C88 120.7(9) . 7_565 ?
C88 N36 C100 125.0(9) 7_565 . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.4(9) . . ?
O14 C37 C38 121.6(8) . . ?
O15 C37 U2 59.2(5) . . ?
O15 C37 C38 118.0(8) . . ?
C38 C37 U2 174.7(7) . . ?
C61 N14 C78 111.1(12) . . ?
C61 N14 C70 118.8(11) . . ?
C70 N14 C78 125.3(12) . . ?
O10 C1 C2 115.2(9) . . ?
O11 C1 O10 123.8(10) . . ?
O11 C1 C2 121.0(10) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.1(9) . . ?
C24 C25 H25 119.5 . . ?
C56 N9 C73 123.6(10) . . ?
C57 N9 C56 120.3(10) . . ?
C57 N9 C73 112.4(11) . . ?
C52 N6 C53 116.8(11) . . ?
C43 C38 C37 120.2(9) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 C43 120.3(9) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(10) . . ?
C7 C6 H6 120.6 . . ?
C63 N16 C77 112.2(11) . . ?
C63 N16 C64 117.6(11) . 5_565 ?
C77 N16 C64 123.6(13) . 5_565 ?
N25 C83 N26 109.3(9) . . ?
O28 C83 N26 123.4(10) . . ?
O28 C83 N25 127.3(10) . . ?
C55 N7 C71 112.2(12) . . ?
C55 N7 C62 122.5(10) . . ?
C71 N7 C62 124.9(11) . . ?
C67 N19 C74 110.4(12) . . ?
C67 N19 C66 123.6(12) . . ?
C74 N19 C66 125.4(13) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.9(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C59 N11 C75 113.0(11) . . ?
C59 N11 C58 123.4(11) . . ?
C58 N11 C75 123.1(11) . . ?
C51 C50 C47 120.8(10) . . ?
C54 C50 C47 122.7(10) . . ?
C54 C50 C51 116.5(11) . . ?
N31 C90 N32 108.4(8) . . ?
O31 C90 N32 126.0(10) . . ?
O31 C90 N31 125.7(9) . . ?
N5 C45 H45 120.2 . . ?
N5 C45 C46 119.6(11) . . ?
C46 C45 H45 120.2 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.3(10) . . ?
N24 C81 N23 108.3(9) . . ?
O27 C81 N24 125.4(11) . . ?
O27 C81 N23 126.3(11) . . ?
N37 C80 H80A 108.4 . . ?
N37 C80 H80B 108.4 . . ?
N23 C80 N37 115.5(9) . . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
N38 C101 H101 111.2 7_565 . ?
N38 C101 C102 102.8(8) 7_565 7_565 ?
N29 C101 N38 115.0(8) . 7_565 ?
N29 C101 H101 111.2 . . ?
N29 C101 C102 104.9(8) . 7_565 ?
C102 C101 H101 111.2 7_565 . ?
N35 C93 H93A 108.8 . . ?
N35 C93 H93B 108.8 . . ?
N34 C93 N35 113.9(8) . . ?
N34 C93 H93A 108.8 . . ?
N34 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
N6 C52 H52 116.6 . . ?
N6 C52 C51 126.9(13) . . ?
C51 C52 H52 116.6 . . ?
O26 C79 N38 125.5(10) . . ?
O26 C79 N37 126.5(10) . . ?
N37 C79 N38 108.0(9) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 117.7(10) . . ?
C33 C32 C29 120.8(10) . . ?
C65 N17 C76 110.5(12) . . ?
C65 N17 C64 120.6(11) . . ?
C76 N17 C64 124.4(12) . . ?
N26 C97 H97 111.6 . . ?
N26 C97 C98 104.5(7) . . ?
N33 C97 N26 113.2(8) . . ?
N33 C97 H97 111.6 . . ?
N33 C97 C98 103.9(8) . . ?
C98 C97 H97 111.6 . . ?
N35 C99 N24 113.4(9) . . ?
N35 C99 H99 112.1 . . ?
N35 C99 C100 103.9(9) . . ?
N24 C99 H99 112.1 . . ?
N24 C99 C100 102.7(8) . . ?
C100 C99 H99 112.1 . . ?
N32 C96 C95 102.8(7) . . ?
N32 C96 H96 111.8 . . ?
C95 C96 H96 111.8 . . ?
N27 C96 N32 114.6(8) . . ?
N27 C96 C95 103.4(8) . . ?
N27 C96 H96 111.8 . . ?
C65 N18 C75 114.1(12) . . ?
C65 N18 C66 123.0(12) . . ?
C66 N18 C75 119.9(12) . . ?
N38 C89 N31 113.5(8) 7_565 . ?
N38 C89 H89A 108.9 7_565 . ?
N38 C89 H89B 108.9 7_565 . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(10) . . ?
C47 C46 H46 119.4 . . ?
C3 C2 C1 120.6(9) . . ?
C7 C2 C1 121.4(9) . . ?
C7 C2 C3 118.0(9) . . ?
N29 C87 N30 107.5(9) . . ?
O30 C87 N29 127.9(11) . . ?
O30 C87 N30 124.4(11) . . ?
N5 C49 H49 119.7 . . ?
N5 C49 C48 120.6(10) . . ?
C48 C49 H49 119.7 . . ?
C63 N15 C78 112.1(12) . . ?
C63 N15 C62 122.6(11) . . ?
C78 N15 C62 122.3(12) . . ?
C21 C20 C19 120.8(8) . . ?
C25 C20 C19 119.4(8) . . ?
C25 C20 C21 119.6(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(9) . . ?
C3 C4 H4 120.4 . . ?
C57 N10 C74 111.9(11) . . ?
C57 N10 C58 121.2(10) . . ?
C58 N10 C74 124.0(11) . . ?
N3 C31 H31 119.9 . . ?
C30 C31 N3 120.2(10) . . ?
C30 C31 H31 119.9 . . ?
C61 N13 C77 112.0(12) . . ?
C61 N13 C60 120.9(12) . 5_565 ?
C60 N13 C77 124.7(13) 5_565 . ?
N3 C27 H27 119.7 . . ?
N3 C27 C28 120.5(9) . . ?
C28 C27 H27 119.7 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.7(10) . . ?
C29 C30 H30 119.2 . . ?
N23 C100 N36 113.9(9) . . ?
N23 C100 C99 105.6(9) . . ?
N23 C100 H100 111.1 . . ?
N36 C100 C99 103.8(9) . . ?
N36 C100 H100 111.1 . . ?
C99 C100 H100 111.1 . . ?
N34 C98 N25 114.0(8) . . ?
N34 C98 C97 104.1(8) . . ?
N34 C98 H98 111.6 . . ?
N25 C98 C97 103.2(8) . . ?
N25 C98 H98 111.6 . . ?
C97 C98 H98 111.6 . . ?
C6 C7 H7 118.9 . . ?
C2 C7 C6 122.2(10) . . ?
C2 C7 H7 118.9 . . ?
C69 N22 C71 110.0(12) . . ?
C69 N22 C70 120.9(12) . . ?
C70 N22 C71 124.5(12) . . ?
C55 N8 C56 122.6(9) . . ?
C55 N8 C72 112.2(12) . . ?
C72 N8 C56 122.2(11) . . ?
O29 C85 N28 124.8(9) . . ?
O29 C85 N27 125.4(9) . . ?
N27 C85 N28 109.6(8) . . ?
N1 C8 C5 114.1(7) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C72 N21 C68 125.6(14) . . ?
C69 N21 C72 110.9(13) . . ?
C69 N21 C68 123.3(12) . . ?
N9 C56 N8 114.7(9) . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
N8 C56 H56A 108.6 . . ?
N8 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 119.9(10) . . ?
C42 C43 H43 120.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(10) . . ?
C25 C24 H24 120.3 . . ?
O18 C55 N7 126.1(13) . . ?
O18 C55 N8 126.1(12) . . ?
N7 C55 N8 107.7(10) . . ?
C46 C47 C50 121.0(10) . . ?
C46 C47 C48 116.9(11) . . ?
C48 C47 C50 122.1(11) . . ?
O20 C59 N11 127.3(13) . . ?
O20 C59 N12 121.1(12) . . ?
N11 C59 N12 111.6(12) . . ?
C30 C29 C32 122.1(10) . . ?
C30 C29 C28 117.7(10) . . ?
C28 C29 C32 120.2(9) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(11) . . ?
C13 C12 H12 120.0 . . ?
N3 C26 C23 113.0(8) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.3(12) . . ?
C52 C51 H51 121.3 . . ?
C27 C28 C29 119.2(10) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C50 C54 H54 119.3 . . ?
C53 C54 C50 121.3(12) . . ?
C53 C54 H54 119.3 . . ?
C12 C11 C14 119.7(11) . . ?
C10 C11 C12 117.3(10) . . ?
C10 C11 C14 122.9(11) . . ?
C67 N20 C73 111.6(12) . . ?
C67 N20 C68 121.8(12) . . ?
C68 N20 C73 125.3(12) . . ?
O33 C94 N35 127.0(11) . . ?
O33 C94 N36 126.7(11) . . ?
N36 C94 N35 106.3(9) . . ?
N1 C9 H9 119.1 . . ?
N1 C9 C10 121.7(11) . . ?
C10 C9 H9 119.1 . . ?
N37 C102 N30 114.2(8) . 7_565 ?
N37 C102 C101 104.4(9) . 7_565 ?
N37 C102 H102 111.9 . . ?
N30 C102 C101 101.8(8) 7_565 7_565 ?
N30 C102 H102 111.9 7_565 . ?
C101 C102 H102 111.9 7_565 . ?
O21 C61 N14 125.7(15) . . ?
O21 C61 N13 127.0(14) . . ?
N13 C61 N14 107.3(11) . . ?
N33 C92 N34 107.6(9) . . ?
O32 C92 N33 124.8(10) . . ?
O32 C92 N34 127.6(10) . . ?
C42 C41 C44 121.1(10) . . ?
C42 C41 C40 117.8(10) . . ?
C40 C41 C44 121.0(10) . . ?
N16 C63 N15 106.6(10) . . ?
O25 C63 N16 128.7(14) . . ?
O25 C63 N15 124.7(15) . . ?
N6 C53 C54 121.1(12) . . ?
N6 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(11) . . ?
C40 C39 H39 120.4 . . ?
C59 N12 C60 125.0(11) . . ?
C59 N12 C76 109.5(12) . . ?
C60 N12 C76 121.8(12) . . ?
O24 C65 N17 123.4(14) . . ?
O24 C65 N18 127.8(14) . . ?
N18 C65 N17 108.8(11) . . ?
N1 C13 C12 120.8(10) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 112.9(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
O23 C67 N19 123.0(13) . . ?
O23 C67 N20 127.0(14) . . ?
N20 C67 N19 110.0(12) . . ?
C34 N4 C35 117.3(12) . . ?
C49 C48 C47 120.3(11) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
N24 C82 N25 112.4(8) . . ?
N24 C82 H82A 109.1 . . ?
N24 C82 H82B 109.1 . . ?
N25 C82 H82A 109.1 . . ?
N25 C82 H82B 109.1 . . ?
H82A C82 H82B 107.9 . . ?
C16 N2 C17 113.7(13) . . ?
N30 C88 N36 113.5(9) . 7_565 ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
N36 C88 H88A 108.9 7_565 . ?
N36 C88 H88B 108.9 7_565 . ?
H88A C88 H88B 107.7 . . ?
C15 C14 C11 118.8(13) . . ?
C18 C14 C11 122.7(12) . . ?
C18 C14 C15 118.3(12) . . ?
C43 C42 C41 121.2(10) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
N16 C77 H77 111.1 . . ?
N16 C77 C78 104.0(10) . . ?
N13 C77 N16 114.0(10) . . ?
N13 C77 H77 111.1 . . ?
N13 C77 C78 105.2(12) . . ?
C78 C77 H77 111.1 . . ?
C32 C36 H36 120.7 . . ?
C32 C36 C35 118.5(12) . . ?
C35 C36 H36 120.7 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(12) . . ?
C34 C33 H33 120.7 . . ?
N5 C44 C41 107.8(9) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O19 C57 N9 125.6(13) . . ?
O19 C57 N10 127.0(12) . . ?
N10 C57 N9 107.4(10) . . ?
N33 C91 N32 113.6(9) . . ?
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 . . ?
N4 C34 C33 124.3(14) . . ?
N4 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
N13 C60 N12 113.4(11) 5_565 . ?
N13 C60 H60A 108.9 5_565 . ?
N13 C60 H60B 108.9 5_565 . ?
N12 C60 H60A 108.9 . . ?
N12 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N14 C78 C77 103.4(10) . . ?
N14 C78 H78 112.0 . . ?
N15 C78 N14 112.9(11) . . ?
N15 C78 C77 104.0(11) . . ?
N15 C78 H78 112.0 . . ?
C77 C78 H78 112.0 . . ?
C11 C10 C9 119.3(11) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N11 C75 H75 112.0 . . ?
N11 C75 C76 100.9(10) . . ?
N18 C75 N11 116.8(10) . . ?
N18 C75 H75 112.0 . . ?
N18 C75 C76 102.2(11) . . ?
C76 C75 H75 112.0 . . ?
N8 C72 H72 111.4 . . ?
N8 C72 C71 103.1(11) . . ?
N21 C72 N8 114.8(11) . . ?
N21 C72 H72 111.4 . . ?
N21 C72 C71 104.0(12) . . ?
C71 C72 H72 111.4 . . ?
N9 C73 H73 111.3 . . ?
N9 C73 C74 104.1(10) . . ?
N20 C73 N9 114.6(11) . . ?
N20 C73 H73 111.3 . . ?
N20 C73 C74 103.8(11) . . ?
C74 C73 H73 111.3 . . ?
N7 C71 C72 103.6(10) . . ?
N7 C71 H71 111.3 . . ?
N22 C71 N7 114.0(11) . . ?
N22 C71 C72 104.9(11) . . ?
N22 C71 H71 111.3 . . ?
C72 C71 H71 111.3 . . ?
N2 C17 H17 118.1 . . ?
N2 C17 C18 123.8(18) . . ?
C18 C17 H17 118.1 . . ?
N7 C62 H62A 108.6 . . ?
N7 C62 H62B 108.6 . . ?
N15 C62 N7 114.6(11) . . ?
N15 C62 H62A 108.6 . . ?
N15 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
O22 C69 N22 125.9(15) . . ?
O22 C69 N21 125.0(14) . . ?
N21 C69 N22 109.0(13) . . ?
N19 C74 N10 114.7(10) . . ?
N19 C74 C73 103.8(11) . . ?
N19 C74 H74 111.3 . . ?
N10 C74 C73 103.9(10) . . ?
N10 C74 H74 111.3 . . ?
C73 C74 H74 111.3 . . ?
N14 C70 H70A 108.9 . . ?
N14 C70 H70B 108.9 . . ?
N22 C70 N14 113.5(11) . . ?
N22 C70 H70A 108.9 . . ?
N22 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.1(15) . . ?
C16 C15 H15 122.5 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 N11 113.4(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.4(11) . . ?
C39 C40 H40 119.3 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
N18 C66 N19 114.0(11) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N4 C35 C36 123.5(13) . . ?
N4 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C14 C18 C17 120.2(16) . . ?
C14 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.1 . . ?
N12 C76 N17 114.2(12) . . ?
N12 C76 C75 104.9(11) . . ?
N12 C76 H76 111.1 . . ?
C75 C76 H76 111.1 . . ?
N16 C64 N17 113.0(11) 5_565 . ?
N16 C64 H64A 109.0 5_565 . ?
N16 C64 H64B 109.0 5_565 . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N2 C16 C15 128.8(16) . . ?
N2 C16 H16 115.6 . . ?
C15 C16 H16 115.6 . . ?
N21 C68 H68A 108.5 . . ?
N21 C68 H68B 108.5 . . ?
N20 C68 N21 114.9(11) . . ?
N20 C68 H68A 108.5 . . ?
N20 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7208(5) . ?
U1 O7 2.262(6) . ?
U1 O10 2.398(6) . ?
U1 O12 2.449(6) . ?
U1 O8 2.343(6) . ?
U1 O2 1.780(6) . ?
U1 O16 2.472(7) . ?
U1 O1 1.779(7) . ?
U2 U3 3.6994(5) . ?
U2 O7 2.239(6) . ?
U2 O13 2.347(6) . ?
U2 O14 2.522(6) . ?
U2 O3 1.778(7) . ?
U2 O15 2.477(7) . ?
U2 O4 1.754(7) . ?
U2 O9 2.307(7) . ?
U2 C37 2.874(10) . ?
U3 O7 2.278(6) . ?
U3 O8 2.307(7) . ?
U3 O6 1.766(8) . ?
U3 O18 2.486(7) . ?
U3 O9 2.349(7) . ?
U3 O5 1.779(9) . ?
U3 O17 2.647(11) . ?
O13 C19 1.312(10) . ?
O10 C1 1.285(12) . ?
O14 C37 1.271(11) . ?
O12 C19 1.257(10) . ?
O15 C37 1.277(11) . ?
O16 H16A 0.8739 . ?
O16 H16B 0.8743 . ?
O18 C55 1.208(13) . ?
O29 C85 1.246(11) . ?
N26 C83 1.380(12) . ?
N26 C97 1.453(12) . ?
N26 C84 1.464(12) . ?
O26 C79 1.233(12) . ?
N38 C101 1.450(13) 7_565 ?
N38 C79 1.381(13) . ?
N38 C89 1.431(13) 7_565 ?
N33 C97 1.450(12) . ?
N33 C92 1.368(13) . ?
N33 C91 1.440(13) . ?
N3 C31 1.344(13) . ?
N3 C27 1.354(13) . ?
N3 C26 1.481(12) . ?
N35 C93 1.449(13) . ?
N35 C99 1.434(13) . ?
N35 C94 1.391(14) . ?
N32 C90 1.384(12) . ?
N32 C96 1.472(12) . ?
N32 C91 1.446(13) . ?
C19 C20 1.417(11) . ?
N28 C95 1.454(12) . ?
N28 C86 1.448(11) . ?
N28 C85 1.368(12) . ?
O23 C67 1.261(15) . ?
N1 C8 1.502(12) . ?
N1 C9 1.326(14) . ?
N1 C13 1.296(14) . ?
O11 C1 1.231(13) . ?
N24 C81 1.375(13) . ?
N24 C99 1.451(13) . ?
N24 C82 1.426(13) . ?
N5 C45 1.327(14) . ?
N5 C49 1.341(15) . ?
N5 C44 1.510(14) . ?
N31 C95 1.433(11) . ?
N31 C90 1.374(12) . ?
N31 C89 1.443(13) . ?
N34 C93 1.427(13) . ?
N34 C98 1.442(12) . ?
N34 C92 1.376(13) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8499 . ?
C95 H95 0.9800 . ?
C95 C96 1.520(13) . ?
C23 C22 1.375(14) . ?
C23 C24 1.383(14) . ?
C23 C26 1.534(13) . ?
N25 C83 1.337(13) . ?
N25 C98 1.463(13) . ?
N25 C82 1.452(13) . ?
O31 C90 1.199(11) . ?
N37 C80 1.433(13) . ?
N37 C79 1.360(13) . ?
N37 C102 1.416(13) . ?
O19 C57 1.196(14) . ?
N29 C86 1.438(13) . ?
N29 C101 1.444(12) . ?
N29 C87 1.360(13) . ?
N23 C81 1.382(14) . ?
N23 C80 1.421(13) . ?
N23 C100 1.426(14) . ?
N30 C87 1.390(14) . ?
N30 C102 1.469(13) 7_565 ?
N30 C88 1.438(13) . ?
N27 C96 1.441(12) . ?
N27 C85 1.347(12) . ?
N27 C84 1.440(12) . ?
O32 C92 1.214(12) . ?
O21 C61 1.225(14) . ?
O33 C94 1.201(13) . ?
O30 C87 1.210(12) . ?
O28 C83 1.237(12) . ?
C5 C6 1.407(14) . ?
C5 C4 1.408(15) . ?
C5 C8 1.528(12) . ?
N36 C100 1.457(14) . ?
N36 C94 1.391(14) . ?
N36 C88 1.440(13) 7_565 ?
O20 C59 1.244(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(13) . ?
C37 C38 1.516(13) . ?
N14 C61 1.393(17) . ?
N14 C78 1.453(16) . ?
N14 C70 1.43(2) . ?
O27 C81 1.213(13) . ?
O22 C69 1.245(16) . ?
O24 C65 1.212(15) . ?
C1 C2 1.499(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.391(12) . ?
C25 H25 0.9300 . ?
C25 C20 1.365(13) . ?
C25 C24 1.383(14) . ?
N9 C56 1.432(16) . ?
N9 C57 1.388(15) . ?
N9 C73 1.447(15) . ?
N6 C52 1.303(16) . ?
N6 C53 1.358(16) . ?
C38 C43 1.371(14) . ?
C38 C39 1.368(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(13) . ?
N16 C63 1.371(18) . ?
N16 C77 1.438(15) . ?
N16 C64 1.45(2) 5_565 ?
N7 C55 1.349(15) . ?
N7 C71 1.454(15) . ?
N7 C62 1.466(19) . ?
N19 C67 1.370(17) . ?
N19 C74 1.436(16) . ?
N19 C66 1.459(18) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N11 C59 1.326(16) . ?
N11 C75 1.466(15) . ?
N11 C58 1.432(17) . ?
C50 C47 1.465(15) . ?
C50 C51 1.424(15) . ?
C50 C54 1.377(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.405(14) . ?
C3 C4 1.357(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C101 H101 0.9800 . ?
C101 C102 1.543(14) 7_565 ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.343(16) . ?
C32 C29 1.505(14) . ?
C32 C36 1.354(16) . ?
C32 C33 1.408(14) . ?
N17 C65 1.400(18) . ?
N17 C76 1.457(16) . ?
N17 C64 1.474(19) . ?
C97 H97 0.9800 . ?
C97 C98 1.515(13) . ?
C99 H99 0.9800 . ?
C99 C100 1.532(15) . ?
C96 H96 0.9800 . ?
N18 C65 1.343(17) . ?
N18 C75 1.445(16) . ?
N18 C66 1.418(19) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.377(15) . ?
O25 C63 1.199(14) . ?
C2 C7 1.359(13) . ?
C49 H49 0.9300 . ?
C49 C48 1.355(17) . ?
N15 C63 1.390(17) . ?
N15 C78 1.434(15) . ?
N15 C62 1.444(17) . ?
C4 H4 0.9300 . ?
N10 C57 1.380(16) . ?
N10 C74 1.465(15) . ?
N10 C58 1.434(17) . ?
C31 H31 0.9300 . ?
C31 C30 1.343(15) . ?
N13 C61 1.377(18) . ?
N13 C77 1.426(15) . ?
N13 C60 1.423(19) 5_565 ?
C27 H27 0.9300 . ?
C27 C28 1.368(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(14) . ?
C100 H100 0.9800 . ?
C98 H98 0.9800 . ?
C7 H7 0.9300 . ?
N22 C71 1.441(15) . ?
N22 C69 1.368(17) . ?
N22 C70 1.432(19) . ?
N8 C56 1.474(16) . ?
N8 C55 1.350(16) . ?
N8 C72 1.455(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N21 C72 1.430(16) . ?
N21 C69 1.363(18) . ?
N21 C68 1.451(19) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.363(14) . ?
C24 H24 0.9300 . ?
C47 C48 1.395(15) . ?
C59 N12 1.365(16) . ?
C29 C28 1.400(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(15) . ?
C12 C13 1.399(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.371(17) . ?
C11 C14 1.482(15) . ?
C11 C10 1.374(16) . ?
N20 C67 1.333(17) . ?
N20 C73 1.436(16) . ?
N20 C68 1.403(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(16) . ?
C102 H102 0.9800 . ?
C41 C42 1.376(15) . ?
C41 C44 1.511(14) . ?
C41 C40 1.383(16) . ?
C53 H53 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.371(15) . ?
N12 C60 1.432(18) . ?
N12 C76 1.456(17) . ?
C13 H13 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
N4 C34 1.303(18) . ?
N4 C35 1.320(18) . ?
C48 H48 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
N2 C17 1.32(2) . ?
N2 C16 1.30(2) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C14 C15 1.400(18) . ?
C14 C18 1.332(19) . ?
C42 H42 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.51(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.421(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(17) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C34 H34 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C78 H78 0.9800 . ?
C10 H10 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.57(2) . ?
C72 H72 0.9800 . ?
C72 C71 1.50(2) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.413(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C74 H74 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.400(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C40 H40 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C35 H35 0.9300 . ?
C18 H18 0.9300 . ?
C76 H76 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C16 H16 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O10 C1 O11 3.8(16) . . . . ?
U1 O10 C1 C2 -178.8(6) . . . . ?
U1 O12 C19 O13 -34.0(13) . . . . ?
U1 O12 C19 C20 148.2(7) . . . . ?
U2 O13 C19 O12 -31.8(12) . . . . ?
U2 O13 C19 C20 146.1(7) . . . . ?
U2 O14 C37 O15 -2.9(10) . . . . ?
U2 O14 C37 C38 174.8(8) . . . . ?
U2 O15 C37 O14 3.0(10) . . . . ?
U2 O15 C37 C38 -174.9(7) . . . . ?
U3 O18 C55 N7 -92.0(14) . . . . ?
U3 O18 C55 N8 88.7(13) . . . . ?
O13 C19 C20 C21 -21.6(13) . . . . ?
O13 C19 C20 C25 153.0(9) . . . . ?
O10 C1 C2 C3 -175.1(10) . . . . ?
O10 C1 C2 C7 4.0(15) . . . . ?
O14 C37 C38 C43 -3.4(15) . . . . ?
O14 C37 C38 C39 178.0(10) . . . . ?
O12 C19 C20 C21 156.1(9) . . . . ?
O12 C19 C20 C25 -29.2(13) . . . . ?
O15 C37 C38 C43 174.4(10) . . . . ?
O15 C37 C38 C39 -4.2(15) . . . . ?
N26 C97 C98 N34 121.9(8) . . . . ?
N26 C97 C98 N25 2.5(10) . . . . ?
N33 C97 C98 N34 3.0(10) . . . . ?
N33 C97 C98 N25 -116.4(8) . . . . ?
N3 C31 C30 C29 1.5(18) . . . . ?
N3 C27 C28 C29 1.6(18) . . . . ?
N35 C99 C100 N23 -119.3(9) . . . . ?
N35 C99 C100 N36 0.8(11) . . . . ?
N28 C95 C96 N32 117.6(8) . . . . ?
N28 C95 C96 N27 -1.9(9) . . . . ?
N1 C9 C10 C11 0(2) . . . . ?
O11 C1 C2 C3 2.4(16) . . . . ?
O11 C1 C2 C7 -178.4(11) . . . . ?
N24 C99 C100 N23 -0.9(11) . . . . ?
N24 C99 C100 N36 119.2(9) . . . . ?
N5 C45 C46 C47 -1.4(18) . . . . ?
N5 C49 C48 C47 -3.3(17) . . . . ?
N31 C95 C96 N32 -3.2(10) . . . . ?
N31 C95 C96 N27 -122.7(8) . . . . ?
C95 N28 C86 N29 83.3(12) . . . . ?
C95 N28 C85 O29 171.5(9) . . . . ?
C95 N28 C85 N27 -4.0(11) . . . . ?
C95 N31 C90 N32 1.8(11) . . . . ?
C95 N31 C90 O31 -177.6(10) . . . . ?
C95 N31 C89 N38 -83.7(12) . . . 7_565 ?
C23 C22 C21 C20 -1.6(15) . . . . ?
C5 C6 C7 C2 -0.6(15) . . . . ?
O20 C59 N12 C60 -17(2) . . . . ?
O20 C59 N12 C76 -175.7(11) . . . . ?
C22 C23 C24 C25 2.2(15) . . . . ?
C22 C23 C26 N3 -79.5(12) . . . . ?
C22 C21 C20 C19 174.9(9) . . . . ?
C22 C21 C20 C25 0.3(14) . . . . ?
C37 C38 C43 C42 -179.9(11) . . . . ?
C37 C38 C39 C40 179.3(11) . . . . ?
C1 C2 C7 C6 -178.6(10) . . . . ?
N9 C73 C74 N19 119.9(10) . . . . ?
N9 C73 C74 N10 -0.4(12) . . . . ?
N6 C52 C51 C50 -4.4(19) . . . . ?
C38 C43 C42 C41 1(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C6 C5 C4 C3 0.1(16) . . . . ?
C6 C5 C8 N1 80.2(12) . . . . ?
N16 C77 C78 N14 111.6(10) . . . . ?
N16 C77 C78 N15 -6.5(12) . . . . ?
C83 N26 C97 N33 114.4(9) . . . . ?
C83 N26 C97 C98 2.0(10) . . . . ?
C83 N26 C84 N27 -124.1(9) . . . . ?
C83 N25 C98 N34 -118.8(10) . . . . ?
C83 N25 C98 C97 -6.6(11) . . . . ?
C83 N25 C82 N24 119.0(11) . . . . ?
C86 N28 C95 N31 -79.6(12) . . . . ?
C86 N28 C95 C96 165.4(9) . . . . ?
C86 N28 C85 O29 8.8(15) . . . . ?
C86 N28 C85 N27 -166.6(8) . . . . ?
C86 N29 C101 N38 80.6(11) . . . 7_565 ?
C86 N29 C101 C102 -167.2(8) . . . 7_565 ?
C86 N29 C87 N30 169.4(8) . . . . ?
C86 N29 C87 O30 -4.8(16) . . . . ?
N11 C59 N12 C60 162.3(13) . . . . ?
N11 C59 N12 C76 4.0(14) . . . . ?
N11 C75 C76 N17 120.3(11) . . . . ?
N11 C75 C76 N12 0.1(12) . . . . ?
C50 C47 C48 C49 -177.5(10) . . . . ?
C50 C54 C53 N6 -1(2) . . . . ?
C90 N32 C96 C95 4.5(10) . . . . ?
C90 N32 C96 N27 115.9(9) . . . . ?
C90 N32 C91 N33 -121.2(9) . . . . ?
C90 N31 C95 N28 -113.2(9) . . . . ?
C90 N31 C95 C96 1.0(11) . . . . ?
C90 N31 C89 N38 108.8(11) . . . 7_565 ?
C45 N5 C49 C48 0.4(16) . . . . ?
C45 N5 C44 C41 92.0(12) . . . . ?
C45 C46 C47 C50 179.8(11) . . . . ?
C45 C46 C47 C48 -1.4(17) . . . . ?
C3 C2 C7 C6 0.6(15) . . . . ?
C81 N24 C99 N35 114.6(10) . . . . ?
C81 N24 C99 C100 3.1(11) . . . . ?
C81 N24 C82 N25 -112.5(11) . . . . ?
C81 N23 C80 N37 115.8(11) . . . . ?
C81 N23 C100 N36 -114.8(10) . . . . ?
C81 N23 C100 C99 -1.5(12) . . . . ?
C80 N37 C79 O26 7.0(16) . . . . ?
C80 N37 C79 N38 -173.3(9) . . . . ?
C80 N37 C102 N30 -79.9(12) . . . 7_565 ?
C80 N37 C102 C101 169.9(9) . . . 7_565 ?
C80 N23 C81 N24 167.8(9) . . . . ?
C80 N23 C81 O27 -12.3(18) . . . . ?
C80 N23 C100 N36 81.9(13) . . . . ?
C80 N23 C100 C99 -164.8(10) . . . . ?
C101 N38 C79 O26 -174.5(9) 7_565 . . . ?
C101 N38 C79 N37 5.8(11) 7_565 . . . ?
C101 N29 C86 N28 -81.0(12) . . . . ?
C101 N29 C87 N30 -0.6(11) . . . . ?
C101 N29 C87 O30 -174.8(10) . . . . ?
C93 N35 C99 N24 85.3(12) . . . . ?
C93 N35 C99 C100 -164.1(9) . . . . ?
C93 N35 C94 O33 -13.9(18) . . . . ?
C93 N35 C94 N36 166.2(9) . . . . ?
C93 N34 C98 N25 -79.5(12) . . . . ?
C93 N34 C98 C97 168.8(9) . . . . ?
C93 N34 C92 N33 -172.1(9) . . . . ?
C93 N34 C92 O32 8.2(18) . . . . ?
C52 N6 C53 C54 -1.6(19) . . . . ?
C79 N37 C80 N23 -113.7(11) . . . . ?
C79 N37 C102 N30 112.0(10) . . . 7_565 ?
C79 N37 C102 C101 1.7(11) . . . 7_565 ?
C32 C29 C28 C27 -174.4(11) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C97 N26 C83 N25 -6.2(11) . . . . ?
C97 N26 C83 O28 174.7(9) . . . . ?
C97 N26 C84 N27 86.9(11) . . . . ?
C97 N33 C92 N34 5.4(12) . . . . ?
C97 N33 C92 O32 -174.9(11) . . . . ?
C97 N33 C91 N32 -78.3(12) . . . . ?
C99 N35 C93 N34 -87.0(13) . . . . ?
C99 N35 C94 O33 -175.2(12) . . . . ?
C99 N35 C94 N36 4.9(13) . . . . ?
C99 N24 C81 N23 -4.2(12) . . . . ?
C99 N24 C81 O27 175.9(11) . . . . ?
C99 N24 C82 N25 83.4(13) . . . . ?
C96 N32 C90 N31 -4.1(11) . . . . ?
C96 N32 C90 O31 175.3(10) . . . . ?
C96 N32 C91 N33 85.1(11) . . . . ?
C96 N27 C85 O29 -172.7(9) . . . . ?
C96 N27 C85 N28 2.7(11) . . . . ?
C96 N27 C84 N26 -77.5(12) . . . . ?
N18 C75 C76 N17 -0.4(13) . . . . ?
N18 C75 C76 N12 -120.6(11) . . . . ?
C89 N38 C79 O26 -16.1(15) 7_565 . . . ?
C89 N38 C79 N37 164.2(9) 7_565 . . . ?
C89 N31 C95 N28 78.2(12) . . . . ?
C89 N31 C95 C96 -167.6(9) . . . . ?
C89 N31 C90 N32 170.9(8) . . . . ?
C89 N31 C90 O31 -8.5(16) . . . . ?
C46 C47 C48 C49 3.7(16) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C87 N29 C86 N28 110.2(10) . . . . ?
C87 N29 C101 N38 -109.7(9) . . . 7_565 ?
C87 N29 C101 C102 2.5(11) . . . 7_565 ?
C87 N30 C88 N36 -116.9(11) . . . 7_565 ?
C49 N5 C45 C46 1.9(17) . . . . ?
C49 N5 C44 C41 -81.8(12) . . . . ?
C20 C25 C24 C23 -3.5(16) . . . . ?
C4 C5 C6 C7 0.2(15) . . . . ?
C4 C5 C8 N1 -102.3(12) . . . . ?
C4 C3 C2 C1 178.9(10) . . . . ?
C4 C3 C2 C7 -0.2(16) . . . . ?
C31 N3 C27 C28 -4.9(17) . . . . ?
C31 N3 C26 C23 -53.4(14) . . . . ?
C31 C30 C29 C32 172.7(11) . . . . ?
C31 C30 C29 C28 -4.8(18) . . . . ?
N13 C77 C78 N14 -8.6(12) . . . . ?
N13 C77 C78 N15 -126.7(10) . . . . ?
C27 N3 C31 C30 3.4(17) . . . . ?
C27 N3 C26 C23 130.4(10) . . . . ?
C30 C29 C28 C27 3.1(17) . . . . ?
C100 N23 C81 N24 3.5(12) . . . . ?
C100 N23 C81 O27 -176.6(11) . . . . ?
C100 N23 C80 N37 -82.4(14) . . . . ?
C100 N36 C94 N35 -4.3(13) . . . . ?
C100 N36 C94 O33 175.9(12) . . . . ?
C98 N34 C93 N35 79.3(12) . . . . ?
C98 N34 C92 N33 -3.3(12) . . . . ?
C98 N34 C92 O32 177.0(11) . . . . ?
C98 N25 C83 N26 8.1(11) . . . . ?
C98 N25 C83 O28 -172.9(10) . . . . ?
C98 N25 C82 N24 -89.4(12) . . . . ?
N8 C72 C71 N7 8.7(12) . . . . ?
N8 C72 C71 N22 -111.1(10) . . . . ?
C85 N28 C95 N31 118.6(9) . . . . ?
C85 N28 C95 C96 3.6(10) . . . . ?
C85 N28 C86 N29 -116.8(10) . . . . ?
C85 N27 C96 N32 -111.4(9) . . . . ?
C85 N27 C96 C95 -0.3(10) . . . . ?
C85 N27 C84 N26 115.5(10) . . . . ?
C8 N1 C9 C10 174.3(12) . . . . ?
C8 N1 C13 C12 -173.9(10) . . . . ?
C8 C5 C6 C7 177.7(9) . . . . ?
C8 C5 C4 C3 -177.4(10) . . . . ?
N21 C72 C71 N7 128.9(10) . . . . ?
N21 C72 C71 N22 9.1(12) . . . . ?
C56 N9 C57 O19 13.0(19) . . . . ?
C56 N9 C57 N10 -165.3(10) . . . . ?
C56 N9 C73 N20 -84.9(15) . . . . ?
C56 N9 C73 C74 162.4(11) . . . . ?
C56 N8 C55 O18 -11.3(18) . . . . ?
C56 N8 C55 N7 169.3(10) . . . . ?
C56 N8 C72 N21 75.6(16) . . . . ?
C56 N8 C72 C71 -172.0(10) . . . . ?
C43 C38 C39 C40 0.8(19) . . . . ?
C24 C23 C22 C21 0.3(15) . . . . ?
C24 C23 C26 N3 105.8(12) . . . . ?
C24 C25 C20 C19 -172.4(9) . . . . ?
C24 C25 C20 C21 2.3(15) . . . . ?
C55 N7 C71 N22 108.7(13) . . . . ?
C55 N7 C71 C72 -4.7(13) . . . . ?
C55 N7 C62 N15 -111.7(13) . . . . ?
C55 N8 C56 N9 122.4(11) . . . . ?
C55 N8 C72 N21 -123.2(14) . . . . ?
C55 N8 C72 C71 -10.8(13) . . . . ?
C47 C50 C51 C52 177.8(11) . . . . ?
C47 C50 C54 C53 -175.5(12) . . . . ?
C59 N11 C75 N18 112.1(13) . . . . ?
C59 N11 C75 C76 2.3(13) . . . . ?
C59 N11 C58 N10 -110.2(13) . . . . ?
C59 N12 C60 N13 123.8(14) . . . 5_565 ?
C59 N12 C76 N17 -115.6(12) . . . . ?
C59 N12 C76 C75 -2.4(13) . . . . ?
C29 C32 C36 C35 -174.3(12) . . . . ?
C29 C32 C33 C34 176.4(11) . . . . ?
C12 C11 C14 C15 -158.6(11) . . . . ?
C12 C11 C14 C18 17.2(18) . . . . ?
C12 C11 C10 C9 3.4(19) . . . . ?
C26 N3 C31 C30 -172.8(10) . . . . ?
C26 N3 C27 C28 171.3(11) . . . . ?
C26 C23 C22 C21 -174.3(9) . . . . ?
C26 C23 C24 C25 176.9(9) . . . . ?
C51 C50 C47 C46 -42.3(16) . . . . ?
C51 C50 C47 C48 138.8(11) . . . . ?
C51 C50 C54 C53 0.5(18) . . . . ?
C54 C50 C47 C46 133.5(12) . . . . ?
C54 C50 C47 C48 -45.3(17) . . . . ?
C54 C50 C51 C52 1.8(17) . . . . ?
C11 C12 C13 N1 -0.6(17) . . . . ?
C11 C14 C15 C16 174.7(11) . . . . ?
C11 C14 C18 C17 -175.0(13) . . . . ?
N20 C73 C74 N19 -0.4(12) . . . . ?
N20 C73 C74 N10 -120.7(10) . . . . ?
C94 N35 C93 N34 113.7(11) . . . . ?
C94 N35 C99 N24 -114.3(10) . . . . ?
C94 N35 C99 C100 -3.6(12) . . . . ?
C94 N36 C100 N23 116.4(11) . . . . ?
C94 N36 C100 C99 2.1(12) . . . . ?
C9 N1 C8 C5 129.1(11) . . . . ?
C9 N1 C13 C12 4.3(17) . . . . ?
C102 N37 C80 N23 79.1(13) . . . . ?
C102 N37 C79 O26 175.7(10) . . . . ?
C102 N37 C79 N38 -4.6(11) . . . . ?
C102 N30 C87 N29 -1.8(11) 7_565 . . . ?
C102 N30 C87 O30 172.6(10) 7_565 . . . ?
C102 N30 C88 N36 83.5(13) 7_565 . . 7_565 ?
C61 N14 C78 N15 122.4(12) . . . . ?
C61 N14 C78 C77 10.6(12) . . . . ?
C61 N14 C70 N22 -129.1(12) . . . . ?
C61 N13 C77 N16 -109.2(13) . . . . ?
C61 N13 C77 C78 4.1(13) . . . . ?
C92 N33 C97 N26 -118.0(9) . . . . ?
C92 N33 C97 C98 -5.2(11) . . . . ?
C92 N33 C91 N32 126.7(10) . . . . ?
C92 N34 C93 N35 -113.1(11) . . . . ?
C92 N34 C98 N25 111.8(10) . . . . ?
C92 N34 C98 C97 0.0(11) . . . . ?
C63 N16 C77 N13 124.3(13) . . . . ?
C63 N16 C77 C78 10.3(14) . . . . ?
C63 N15 C78 N14 -110.3(13) . . . . ?
C63 N15 C78 C77 1.0(14) . . . . ?
C63 N15 C62 N7 116.6(14) . . . . ?
C53 N6 C52 C51 4(2) . . . . ?
C39 C38 C43 C42 -1.3(18) . . . . ?
C65 N17 C76 N12 118.1(13) . . . . ?
C65 N17 C76 C75 4.3(14) . . . . ?
C65 N17 C64 N16 -127.4(14) . . . 5_565 ?
C65 N18 C75 N11 -112.9(13) . . . . ?
C65 N18 C75 C76 -3.9(14) . . . . ?
C65 N18 C66 N19 110.6(15) . . . . ?
C13 N1 C8 C5 -52.6(14) . . . . ?
C13 N1 C9 C10 -4.1(19) . . . . ?
C13 C12 C11 C14 174.8(10) . . . . ?
C13 C12 C11 C10 -3.2(17) . . . . ?
C84 N26 C83 N25 -158.1(9) . . . . ?
C84 N26 C83 O28 22.9(14) . . . . ?
C84 N26 C97 N33 -93.5(10) . . . . ?
C84 N26 C97 C98 154.1(8) . . . . ?
C84 N27 C96 N32 80.3(11) . . . . ?
C84 N27 C96 C95 -168.6(8) . . . . ?
C84 N27 C85 O29 -4.5(15) . . . . ?
C84 N27 C85 N28 170.9(8) . . . . ?
C67 N19 C74 N10 116.4(13) . . . . ?
C67 N19 C74 C73 3.7(13) . . . . ?
C67 N19 C66 N18 -108.6(15) . . . . ?
C67 N20 C73 N9 -116.1(13) . . . . ?
C67 N20 C73 C74 -3.2(13) . . . . ?
C67 N20 C68 N21 116.9(14) . . . . ?
C82 N24 C81 N23 -170.0(10) . . . . ?
C82 N24 C81 O27 10.2(17) . . . . ?
C82 N24 C99 N35 -79.8(12) . . . . ?
C82 N24 C99 C100 168.8(9) . . . . ?
C82 N25 C83 N26 161.9(9) . . . . ?
C82 N25 C83 O28 -19.1(16) . . . . ?
C82 N25 C98 N34 87.0(11) . . . . ?
C82 N25 C98 C97 -160.7(8) . . . . ?
N2 C17 C18 C14 2(3) . . . . ?
C88 N30 C87 N29 -163.5(9) . . . . ?
C88 N30 C87 O30 10.9(15) . . . . ?
C88 N36 C100 N23 -79.5(13) 7_565 . . . ?
C88 N36 C100 C99 166.2(10) 7_565 . . . ?
C88 N36 C94 N35 -169.1(10) 7_565 . . . ?
C88 N36 C94 O33 11.0(19) 7_565 . . . ?
C14 C11 C10 C9 -174.5(12) . . . . ?
C14 C15 C16 N2 -1(2) . . . . ?
C42 C41 C44 N5 105.8(12) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C77 N16 C63 O25 172.8(14) . . . . ?
C77 N16 C63 N15 -9.8(14) . . . . ?
C77 N13 C61 O21 -179.2(11) . . . . ?
C77 N13 C61 N14 2.5(13) . . . . ?
C36 C32 C29 C30 22.1(17) . . . . ?
C36 C32 C29 C28 -160.5(12) . . . . ?
C36 C32 C33 C34 0.9(18) . . . . ?
C33 C32 C29 C30 -153.2(11) . . . . ?
C33 C32 C29 C28 24.2(16) . . . . ?
C33 C32 C36 C35 1.2(19) . . . . ?
C44 N5 C45 C46 -171.8(10) . . . . ?
C44 N5 C49 C48 174.0(10) . . . . ?
C44 C41 C42 C43 -177.1(12) . . . . ?
C44 C41 C40 C39 176.5(12) . . . . ?
C57 N9 C56 N8 -115.4(12) . . . . ?
C57 N9 C73 N20 116.7(13) . . . . ?
C57 N9 C73 C74 4.0(13) . . . . ?
C57 N10 C74 N19 -115.9(13) . . . . ?
C57 N10 C74 C73 -3.3(13) . . . . ?
C57 N10 C58 N11 110.4(13) . . . . ?
C91 N33 C97 N26 84.5(11) . . . . ?
C91 N33 C97 C98 -162.7(9) . . . . ?
C91 N33 C92 N34 162.5(9) . . . . ?
C91 N33 C92 O32 -17.8(17) . . . . ?
C91 N32 C90 N31 -160.7(9) . . . . ?
C91 N32 C90 O31 18.7(16) . . . . ?
C91 N32 C96 C95 160.4(8) . . . . ?
C91 N32 C96 N27 -88.2(11) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C60 N13 C61 O21 -15.6(19) 5_565 . . . ?
C60 N13 C61 N14 166.1(11) 5_565 . . . ?
C60 N13 C77 N16 87.9(15) 5_565 . . . ?
C60 N13 C77 C78 -158.8(11) 5_565 . . . ?
C60 N12 C76 N17 85.3(16) . . . . ?
C60 N12 C76 C75 -161.5(12) . . . . ?
C78 N14 C61 O21 173.1(11) . . . . ?
C78 N14 C61 N13 -8.5(13) . . . . ?
C78 N14 C70 N22 77.9(17) . . . . ?
C78 N15 C63 N16 5.2(14) . . . . ?
C78 N15 C63 O25 -177.3(13) . . . . ?
C78 N15 C62 N7 -84.4(16) . . . . ?
C10 C11 C14 C15 19.3(18) . . . . ?
C10 C11 C14 C18 -165.0(13) . . . . ?
C75 N11 C59 O20 175.6(11) . . . . ?
C75 N11 C59 N12 -4.1(14) . . . . ?
C75 N11 C58 N10 78.4(14) . . . . ?
C75 N18 C65 O24 -173.3(13) . . . . ?
C75 N18 C65 N17 6.8(15) . . . . ?
C75 N18 C66 N19 -90.2(16) . . . . ?
C72 N8 C56 N9 -78.4(14) . . . . ?
C72 N8 C55 O18 -172.4(11) . . . . ?
C72 N8 C55 N7 8.2(13) . . . . ?
C72 N21 C69 O22 -175.2(11) . . . . ?
C72 N21 C69 N22 8.9(14) . . . . ?
C72 N21 C68 N20 85.3(17) . . . . ?
C73 N9 C56 N8 87.8(14) . . . . ?
C73 N9 C57 O19 172.1(12) . . . . ?
C73 N9 C57 N10 -6.2(14) . . . . ?
C73 N20 C67 O23 -174.1(11) . . . . ?
C73 N20 C67 N19 5.7(14) . . . . ?
C73 N20 C68 N21 -77.4(18) . . . . ?
C71 N7 C55 O18 178.7(11) . . . . ?
C71 N7 C55 N8 -1.9(13) . . . . ?
C71 N7 C62 N15 75.6(16) . . . . ?
C71 N22 C69 O22 -178.4(11) . . . . ?
C71 N22 C69 N21 -2.5(13) . . . . ?
C71 N22 C70 N14 -83.9(16) . . . . ?
C17 N2 C16 C15 4(2) . . . . ?
C62 N7 C55 O18 5.1(18) . . . . ?
C62 N7 C55 N8 -175.5(10) . . . . ?
C62 N7 C71 N22 -77.9(15) . . . . ?
C62 N7 C71 C72 168.7(11) . . . . ?
C62 N15 C63 N16 166.1(12) . . . . ?
C62 N15 C63 O25 -16(2) . . . . ?
C62 N15 C78 N14 88.7(15) . . . . ?
C62 N15 C78 C77 -159.9(12) . . . . ?
C69 N22 C71 N7 -117.0(12) . . . . ?
C69 N22 C71 C72 -4.4(13) . . . . ?
C69 N22 C70 N14 122.5(13) . . . . ?
C69 N21 C72 N8 100.7(15) . . . . ?
C69 N21 C72 C71 -11.2(13) . . . . ?
C69 N21 C68 N20 -100.7(15) . . . . ?
C74 N19 C67 O23 173.9(11) . . . . ?
C74 N19 C67 N20 -5.9(14) . . . . ?
C74 N19 C66 N18 80.5(17) . . . . ?
C74 N10 C57 O19 -172.4(12) . . . . ?
C74 N10 C57 N9 5.8(13) . . . . ?
C74 N10 C58 N11 -90.2(14) . . . . ?
C70 N14 C61 O21 16.5(19) . . . . ?
C70 N14 C61 N13 -165.1(11) . . . . ?
C70 N14 C78 N15 -82.8(15) . . . . ?
C70 N14 C78 C77 165.4(12) . . . . ?
C70 N22 C71 N7 87.0(15) . . . . ?
C70 N22 C71 C72 -160.3(12) . . . . ?
C70 N22 C69 O22 -21.4(19) . . . . ?
C70 N22 C69 N21 154.5(11) . . . . ?
C15 C14 C18 C17 1(2) . . . . ?
C58 N11 C59 O20 3.4(19) . . . . ?
C58 N11 C59 N12 -176.2(10) . . . . ?
C58 N11 C75 N18 -75.7(15) . . . . ?
C58 N11 C75 C76 174.5(10) . . . . ?
C58 N10 C57 O19 -10.8(19) . . . . ?
C58 N10 C57 N9 167.5(11) . . . . ?
C58 N10 C74 N19 83.0(16) . . . . ?
C58 N10 C74 C73 -164.4(11) . . . . ?
C40 C41 C42 C43 -0.5(19) . . . . ?
C40 C41 C44 N5 -70.7(15) . . . . ?
C66 N19 C67 O23 1.8(19) . . . . ?
C66 N19 C67 N20 -178.1(12) . . . . ?
C66 N19 C74 N10 -71.7(17) . . . . ?
C66 N19 C74 C73 175.6(12) . . . . ?
C66 N18 C65 O24 -13(2) . . . . ?
C66 N18 C65 N17 167.2(12) . . . . ?
C66 N18 C75 N11 86.1(15) . . . . ?
C66 N18 C75 C76 -164.9(11) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C18 C14 C15 C16 -1.2(19) . . . . ?
C76 N17 C65 O24 173.2(12) . . . . ?
C76 N17 C65 N18 -6.9(15) . . . . ?
C76 N17 C64 N16 78.7(18) . . . 5_565 ?
C76 N12 C60 N13 -80.3(17) . . . 5_565 ?
C64 N16 C63 O25 20(2) 5_565 . . . ?
C64 N16 C63 N15 -162.4(12) 5_565 . . . ?
C64 N16 C77 N13 -85.1(16) 5_565 . . . ?
C64 N16 C77 C78 160.9(12) 5_565 . . . ?
C64 N17 C65 O24 16(2) . . . . ?
C64 N17 C65 N18 -164.1(12) . . . . ?
C64 N17 C76 N12 -85.8(16) . . . . ?
C64 N17 C76 C75 160.4(12) . . . . ?
C16 N2 C17 C18 -4(2) . . . . ?
C68 N21 C72 N8 -84.6(16) . . . . ?
C68 N21 C72 C71 163.5(12) . . . . ?
C68 N21 C69 O22 10.0(19) . . . . ?
C68 N21 C69 N22 -165.9(11) . . . . ?
C68 N20 C67 O23 -7(2) . . . . ?
C68 N20 C67 N19 173.2(12) . . . . ?
C68 N20 C73 N9 77.0(16) . . . . ?
C68 N20 C73 C74 -170.1(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 -0.817 0.250 1034.0 148.7 ?
2 0.000 -0.287 0.750 1034.0 148.5 ?
3 0.189 0.337 0.686 54.7 23.2 ?
4 0.189 0.663 0.186 54.7 26.8 ?
5 0.183 0.139 0.414 8.9 0.0 ?
6 0.183 0.861 0.914 8.9 0.0 ?
7 0.311 0.163 0.314 54.7 25.3 ?
8 0.500 0.274 0.250 1034.0 148.7 ?
9 0.500 0.246 0.750 1034.0 148.5 ?
10 0.311 0.837 0.814 54.7 21.8 ?
11 0.317 0.361 0.586 8.9 0.7 ?
12 0.317 0.639 0.086 8.9 0.7 ?
13 0.689 0.163 0.186 54.7 26.8 ?
14 0.689 0.837 0.686 54.7 23.2 ?
15 0.683 0.361 0.914 8.9 0.0 ?
16 0.683 0.639 0.414 8.9 0.0 ?
17 0.811 0.337 0.814 54.7 21.8 ?
18 0.811 0.663 0.314 54.7 25.3 ?
19 0.817 0.139 0.086 8.9 0.7 ?
20 0.817 0.861 0.586 8.9 0.7 ?
