#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569157.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_1569157
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                 126.838(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.041(3)
_cell_length_b                   17.1622(12)
_cell_length_c                   35.968(2)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.73
_cell_volume                     24722(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      320.0
_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  0.0978
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_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            127884
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.358
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.011
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7681.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.275
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28073
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²+439.8535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17501
_reflns_number_total             28073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_320K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569157
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C96(H96), C95(H95), C98(H98), C97(H97), C99(H99), C102(H102), C101(H101),
 C73(H73), C78(H78), C100(H100), C71(H71), C74(H74), C75(H75), C77(H77),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C80(H80A,H80B), C91(H91A,
 H91B), C8(H8A,H8B), C26(H26A,H26B), C84(H84A,H84B), C88(H88A,H88B), C82(H82A,
 H82B), C56(H56A,H56B), C44(H44A,H44B), C70(H70A,H70B), C64(H64A,H64B),
 C60(H60A,H60B), C68(H68A,H68B), C62(H62A,H62B), C66(H66A,H66B), C58(H58A,H58B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C3(H3), C28(H28), C7(H7), C6(H6), C42(H42),
 C49(H49), C12(H12), C4(H4), C31(H31), C27(H27), C45(H45), C46(H46), C43(H43),
 C13(H13), C53(H53), C52(H52), C48(H48), C24(H24), C9(H9), C30(H30), C54(H54),
 C51(H51), C39(H39), C10(H10), C15(H15), C33(H33), C40(H40), C36(H36), C18(H18),
  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 0.83003(2) 0.13804(2) 0.34348(2) 0.03097(10) Uani 1 1 d . . . . .
U2 U 0.84331(2) -0.06671(2) 0.29199(2) 0.03215(10) Uani 1 1 d . . . . .
U3 U 0.90925(2) 0.08037(2) 0.36311(2) 0.05012(13) Uani 1 1 d . . . . .
O7 O 0.85631(16) 0.0428(4) 0.3332(3) 0.0426(18) Uani 1 1 d . . . . .
O10 O 0.84082(17) 0.2524(4) 0.3889(2) 0.0426(17) Uani 1 1 d . . . . .
O8 O 0.88738(16) 0.1640(4) 0.3885(3) 0.0428(18) Uani 1 1 d . . . . .
O14 O 0.81305(18) -0.1845(4) 0.2420(3) 0.0446(18) Uani 1 1 d . . . . .
O13 O 0.79304(18) -0.0626(4) 0.2834(3) 0.0455(18) Uani 1 1 d . . . . .
O15 O 0.85959(19) -0.1495(4) 0.2518(3) 0.0475(19) Uani 1 1 d . . . . .
O18 O 0.95149(19) 0.1849(5) 0.4062(3) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.82570(19) 0.1947(4) 0.2989(2) 0.0420(17) Uani 1 1 d . . . . .
O12 O 0.78190(17) 0.0619(4) 0.2828(3) 0.0435(17) Uani 1 1 d . . . . .
O3 O 0.86043(18) -0.1291(4) 0.3405(3) 0.0508(19) Uani 1 1 d . . . . .
O1 O 0.83094(19) 0.0832(4) 0.3863(3) 0.0474(18) Uani 1 1 d . . . . .
O6 O 0.8944(2) 0.1372(5) 0.3131(3) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.89667(19) -0.0337(4) 0.3191(3) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.8236(2) -0.0113(4) 0.2414(3) 0.0496(19) Uani 1 1 d . . . . .
O5 O 0.9275(2) 0.0252(5) 0.4146(3) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.77555(19) 0.1962(6) 0.3160(3) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.778827 0.240927 0.328907 0.097 Uiso 1 1 d R U . . .
H16B H 0.766384 0.168926 0.325620 0.097 Uiso 1 1 d R U . . .
N3 N 0.6127(2) -0.0909(5) 0.1322(3) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.77090(19) -0.0070(4) 0.2715(3) 0.0192(16) Uani 1 1 d . U . . .
N35 N 0.6133(2) 0.6020(6) 0.3485(3) 0.050(2) Uani 1 1 d . . . . .
N33 N 0.8336(2) 0.7724(5) 0.7010(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.8174(3) -0.4365(6) 0.0875(4) 0.053(3) Uani 1 1 d . . . . .
N26 N 0.7952(2) 0.8812(5) 0.6747(3) 0.039(2) Uani 1 1 d . . . . .
O30 O 0.6324(2) 0.7346(5) 0.5002(3) 0.063(2) Uani 1 1 d . . . . .
N28 N 0.7079(2) 0.7221(5) 0.6260(3) 0.0390(19) Uani 1 1 d . . . . .
N38 N 0.7000(2) 0.5381(5) 0.5841(3) 0.0368(19) Uani 1 1 d . . . . .
O23 O 1.0608(2) 0.4522(6) 0.3873(4) 0.077(3) Uani 1 1 d . . . . .
O29 O 0.70003(19) 0.8518(4) 0.6038(3) 0.051(2) Uani 1 1 d . . . . .
O31 O 0.7916(2) 0.5729(4) 0.6571(3) 0.059(2) Uani 1 1 d . . . . .
O11 O 0.8844(2) 0.2176(5) 0.4593(3) 0.074(3) Uani 1 1 d . . . . .
C23 C 0.6716(2) -0.0747(6) 0.2034(3) 0.037(2) Uani 1 1 d . . . . .
N34 N 0.8674(2) 0.8434(6) 0.6937(4) 0.051(2) Uani 1 1 d . . . . .
N37 N 0.6672(2) 0.4891(5) 0.5133(3) 0.046(2) Uani 1 1 d . . . . .
N32 N 0.7887(2) 0.6908(5) 0.6851(3) 0.039(2) Uani 1 1 d . . . . .
N25 N 0.8273(2) 0.9492(5) 0.6633(3) 0.046(2) Uani 1 1 d . . . . .
O32 O 0.8681(2) 0.7086(5) 0.6881(3) 0.066(2) Uani 1 1 d . . . . .
N24 N 0.6511(2) 0.4917(5) 0.3748(3) 0.047(2) Uani 1 1 d . . . . .
N31 N 0.7447(2) 0.6107(5) 0.6497(3) 0.042(2) Uani 1 1 d . . . . .
O33 O 0.6041(2) 0.7102(6) 0.3783(3) 0.070(3) Uani 1 1 d . . . . .
N1 N 0.8387(2) 0.5886(5) 0.5076(3) 0.043(2) Uani 1 1 d . . . . .
O20 O 0.8900(2) 0.5499(6) 0.2980(3) 0.072(3) Uani 1 1 d . . . . .
N29 N 0.6621(2) 0.6481(5) 0.5602(3) 0.042(2) Uani 1 1 d . . . . .
O26 O 0.7235(2) 0.4546(5) 0.5601(3) 0.057(2) Uani 1 1 d . . . . .
C22 C 0.6928(3) -0.1193(6) 0.1994(3) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.684764 -0.164640 0.181749 0.049 Uiso 1 1 calc R U . . .
O28 O 0.7715(2) 0.9795(5) 0.6198(3) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.7255(2) -0.0984(6) 0.2209(4) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.739606 -0.130223 0.218905 0.046 Uiso 1 1 calc R U . . .
O19 O 0.9189(2) 0.3491(6) 0.3124(3) 0.070(3) Uani 1 1 d . . . . .
O21 O 0.8904(2) 0.6752(6) 0.3863(4) 0.088(3) Uani 1 1 d . . . . .
O27 O 0.6958(2) 0.4315(5) 0.4405(3) 0.068(2) Uani 1 1 d . . . . .
N27 N 0.7510(2) 0.8019(5) 0.6638(3) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.8349(2) -0.1960(6) 0.2353(3) 0.036(2) Uani 1 1 d . . . . .
N36 N 0.6136(2) 0.5865(6) 0.4098(3) 0.051(2) Uani 1 1 d . . . . .
O22 O 1.0818(2) 0.3372(6) 0.4851(4) 0.089(3) Uani 1 1 d . . . . .
N9 N 0.9690(3) 0.3057(7) 0.3315(4) 0.067(3) Uani 1 1 d . . . . .
N30 N 0.6322(2) 0.6034(6) 0.4889(3) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.7160(3) 0.0168(7) 0.2492(4) 0.044(3) Uani 1 1 d . . . . .
H25 H 0.723624 0.063960 0.265076 0.053 Uiso 1 1 calc R U . . .
N14 N 0.9274(2) 0.7762(6) 0.4318(4) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.7371(2) -0.0286(5) 0.2458(3) 0.032(2) Uani 1 1 d . . . . .
N23 N 0.6497(2) 0.4737(5) 0.4345(3) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.8619(3) 0.4940(6) 0.4797(4) 0.037(2) Uani 1 1 d . . . . .
C96 C 0.7644(3) 0.7295(6) 0.6895(4) 0.041(2) Uani 1 1 d . . . . .
H96 H 0.773165 0.735811 0.722111 0.049 Uiso 1 1 calc R U . . .
O24 O 1.0341(2) 0.6468(7) 0.3895(4) 0.084(3) Uani 1 1 d . . . . .
N22 N 1.0600(3) 0.2236(6) 0.4937(5) 0.067(3) Uani 1 1 d . . . . .
C95 C 0.7350(3) 0.6754(6) 0.6640(4) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.729378 0.658000 0.684460 0.047 Uiso 1 1 calc R U . . .
C98 C 0.8512(3) 0.9005(6) 0.7036(4) 0.041(2) Uani 1 1 d . . . . .
H98 H 0.867121 0.931405 0.731414 0.050 Uiso 1 1 calc R U . . .
N7 N 1.0071(2) 0.1599(6) 0.4602(4) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.8629(3) 0.2653(7) 0.4323(4) 0.048(3) Uani 1 1 d . . . . .
C97 C 0.8285(2) 0.8517(6) 0.7089(3) 0.036(2) Uani 1 1 d . . . . .
H97 H 0.834646 0.857373 0.740295 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5330(3) -0.0450(7) -0.0084(4) 0.048(3) Uani 1 1 d . . . . .
C89 C 0.7275(3) 0.5369(6) 0.6333(4) 0.045(3) Uani 1 1 d . . . . .
H89A H 0.719017 0.523630 0.650644 0.054 Uiso 1 1 calc R U . . .
H89B H 0.743259 0.496736 0.639134 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8621(3) 0.3444(6) 0.4488(4) 0.039(2) Uani 1 1 d . . . . .
C79 C 0.6995(3) 0.4903(6) 0.5529(4) 0.042(2) Uani 1 1 d . . . . .
C99 C 0.6186(3) 0.5194(7) 0.3573(4) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.601001 0.489051 0.330328 0.060 Uiso 1 1 calc R U . . .
N13 N 0.9211(3) 0.7389(7) 0.3670(5) 0.072(3) Uani 1 1 d . . . . .
C3 C 0.8867(3) 0.3681(7) 0.4945(4) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.903328 0.333145 0.515212 0.056 Uiso 1 1 calc R U . . .
N18 N 0.9883(3) 0.5903(7) 0.3229(4) 0.071(3) Uani 1 1 d . . . . .
O17 O 0.9650(3) 0.0357(7) 0.3715(4) 0.097(3) Uani 1 1 d . U . . .
H17A H 0.977257 0.075558 0.378145 0.146 Uiso 1 1 d R U . . .
H17B H 0.959327 0.021408 0.345005 0.146 Uiso 1 1 d R U . . .
N6 N 0.7699(3) -0.2569(7) -0.1187(4) 0.061(3) Uani 1 1 d . . . . .
C28 C 0.5676(3) -0.1372(7) 0.0583(4) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.553866 -0.178046 0.039449 0.069 Uiso 1 1 calc R U . . .
C90 C 0.7766(3) 0.6198(6) 0.6632(4) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.8333(3) -0.2678(6) 0.2087(3) 0.041(2) Uani 1 1 d . . . . .
N16 N 0.9785(3) 0.7791(7) 0.4057(5) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.8381(3) 0.3973(6) 0.4188(4) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.821927 0.382821 0.388143 0.049 Uiso 1 1 calc R U . . .
C87 C 0.6429(3) 0.6701(6) 0.5161(4) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.8373(3) 0.4725(6) 0.4330(4) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.820920 0.507672 0.412112 0.057 Uiso 1 1 calc R U . . .
C42 C 0.8083(3) -0.3880(6) 0.1707(5) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.791603 -0.425144 0.160069 0.066 Uiso 1 1 calc R U . . .
N8 N 0.9903(2) 0.2094(7) 0.3932(5) 0.066(3) Uani 1 1 d . . . . .
C49 C 0.7852(3) -0.4257(7) 0.0547(5) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.770146 -0.442193 0.060182 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7848(3) 0.5888(7) 0.4875(4) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.762401 0.575611 0.465875 0.059 Uiso 1 1 calc R U . . .
N11 N 0.9297(3) 0.5499(7) 0.2852(4) 0.068(3) Uani 1 1 d . . . . .
C86 C 0.6725(2) 0.7013(7) 0.5980(4) 0.045(3) Uani 1 1 d . . . . .
H86A H 0.667866 0.677602 0.618103 0.054 Uiso 1 1 calc R U . . .
H86B H 0.659292 0.748561 0.585282 0.054 Uiso 1 1 calc R U . . .
C83 C 0.7964(3) 0.9418(6) 0.6502(4) 0.044(3) Uani 1 1 d . . . . .
N19 N 1.0053(3) 0.4572(7) 0.3240(4) 0.067(3) Uani 1 1 d . . . . .
C4 C 0.8868(3) 0.4408(6) 0.5094(4) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.903672 0.455202 0.539833 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7948(3) 0.6259(6) 0.5277(4) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.6088(3) -0.0192(6) 0.1148(4) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.623019 0.020859 0.133931 0.063 Uiso 1 1 calc R U . . .
C93 C 0.6047(3) 0.6377(8) 0.3064(4) 0.055(3) Uani 1 1 d . . . . .
H93A H 0.590007 0.602724 0.280658 0.066 Uiso 1 1 calc R U . . .
H93B H 0.592250 0.685107 0.301018 0.066 Uiso 1 1 calc R U . . .
N21 N 1.0456(3) 0.2572(7) 0.4240(6) 0.079(4) Uani 1 1 d . . . . .
C27 C 0.5931(3) -0.1495(6) 0.1046(4) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.596752 -0.199473 0.116814 0.063 Uiso 1 1 calc R U . . .
C94 C 0.6100(3) 0.6409(8) 0.3786(4) 0.054(3) Uani 1 1 d . . . . .
N20 N 1.0251(3) 0.3445(7) 0.3602(4) 0.070(3) Uani 1 1 d . . . . .
C45 C 0.8400(3) -0.4151(8) 0.0810(4) 0.054(3) Uani 1 1 d . . . . .
H45 H 0.862596 -0.424427 0.103864 0.065 Uiso 1 1 calc R U . . .
N17 N 0.9807(3) 0.6944(8) 0.3531(4) 0.077(4) Uani 1 1 d . . . . .
C85 C 0.7186(3) 0.7966(6) 0.6288(4) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.8296(3) -0.3791(8) 0.0403(4) 0.057(3) Uani 1 1 d . . . . .
H46 H 0.845492 -0.363974 0.036030 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7859(3) -0.3263(7) -0.0374(4) 0.049(3) Uani 1 1 d . . . . .
C81 C 0.6689(3) 0.4627(6) 0.4193(4) 0.048(3) Uani 1 1 d . . . . .
C61 C 0.9108(3) 0.7249(8) 0.3944(5) 0.064(4) Uani 1 1 d . . . . .
O25 O 1.0307(2) 0.8001(7) 0.4751(4) 0.098(4) Uani 1 1 d . . . . .
C43 C 0.8097(3) -0.3228(6) 0.1950(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.794452 -0.317018 0.201631 0.055 Uiso 1 1 calc R U . . .
C80 C 0.6574(4) 0.4359(6) 0.4754(4) 0.057(3) Uani 1 1 d . . . . .
H80A H 0.675342 0.398953 0.486209 0.069 Uiso 1 1 calc R U . . .
H80B H 0.637962 0.406687 0.467249 0.069 Uiso 1 1 calc R U . . .
N15 N 0.9816(3) 0.8318(7) 0.4641(5) 0.078(4) Uani 1 1 d . . . . .
C102 C 0.6452(3) 0.5314(6) 0.5172(4) 0.044(3) Uani 1 1 d . . . . .
H102 H 0.627201 0.498504 0.511871 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7959(3) -0.3645(6) 0.0050(4) 0.048(3) Uani 1 1 d . . . . .
C91 C 0.8239(3) 0.7065(6) 0.7145(4) 0.046(3) Uani 1 1 d . . . . .
H91A H 0.831004 0.714663 0.745947 0.055 Uiso 1 1 calc R U . . .
H91B H 0.835489 0.660940 0.714875 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8070(3) 0.5706(7) 0.4784(4) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.799445 0.544913 0.450899 0.062 Uiso 1 1 calc R U . . .
C55 C 0.9801(3) 0.1856(7) 0.4186(5) 0.062(4) Uani 1 1 d . . . . .
C92 C 0.8577(3) 0.7693(7) 0.6937(4) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.5627(3) -0.0627(7) 0.0404(4) 0.047(3) Uani 1 1 d . . . . .
C101 C 0.6673(3) 0.5651(6) 0.5673(4) 0.044(3) Uani 1 1 d . . . . .
H101 H 0.660639 0.544970 0.586098 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8629(3) 0.5766(6) 0.4965(5) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.885342 0.587334 0.524130 0.060 Uiso 1 1 calc R U . . .
H8B H 0.858011 0.613528 0.472766 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7531(3) -0.3203(9) -0.1201(5) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.736119 -0.341241 -0.148820 0.077 Uiso 1 1 calc R U . . .
C52 C 0.7931(4) -0.2295(8) -0.0775(6) 0.067(4) Uani 1 1 d . . . . .
H52 H 0.803684 -0.184115 -0.076388 0.080 Uiso 1 1 calc R U . . .
N10 N 0.9490(3) 0.4191(7) 0.2940(4) 0.061(3) Uani 1 1 d . . . . .
C48 C 0.7730(3) -0.3907(7) 0.0125(5) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.750158 -0.384870 -0.010185 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7711(4) 0.6532(8) 0.5363(5) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.6362(3) -0.1045(7) 0.1824(4) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.637218 -0.159960 0.188341 0.061 Uiso 1 1 calc R U . . .
H26B H 0.627992 -0.078770 0.197745 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6834(3) -0.0065(7) 0.2292(4) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.669669 0.023108 0.233172 0.063 Uiso 1 1 calc R U . . .
N12 N 0.9226(3) 0.6545(7) 0.3150(4) 0.071(3) Uani 1 1 d . . . . .
C59 C 0.9125(3) 0.5822(8) 0.2996(5) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.8498(3) 0.6222(8) 0.5477(5) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.872337 0.634097 0.568442 0.078 Uiso 1 1 calc R U . . .
C73 C 0.9915(3) 0.3261(9) 0.3209(5) 0.067(4) Uani 1 1 d . . . . .
H73 H 0.991479 0.286301 0.301282 0.081 Uiso 1 1 calc R U . . .
C78 C 0.9468(3) 0.8324(7) 0.4264(6) 0.073(4) Uani 1 1 d . . . . .
H78 H 0.937415 0.884981 0.420556 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8321(3) -0.3970(7) 0.1626(4) 0.052(3) Uani 1 1 d . . . . .
C84 C 0.7691(3) 0.8743(6) 0.6807(4) 0.042(2) Uani 1 1 d . . . . .
H84A H 0.779041 0.879203 0.713510 0.050 Uiso 1 1 calc R U . . .
H84B H 0.753507 0.917055 0.664605 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5843(3) -0.0051(7) 0.0692(4) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.582174 0.044486 0.057271 0.071 Uiso 1 1 calc R U . . .
C88 C 0.6044(3) 0.6035(8) 0.4402(4) 0.053(3) Uani 1 1 d . . . . .
H88A H 0.593720 0.654238 0.432062 0.064 Uiso 1 1 calc R U . . .
H88B H 0.588153 0.565249 0.434810 0.064 Uiso 1 1 calc R U . . .
C69 C 1.0637(3) 0.2790(9) 0.4695(6) 0.073(4) Uani 1 1 d . . . . .
C54 C 0.7605(3) -0.3542(8) -0.0807(4) 0.061(3) Uani 1 1 d . . . . .
H54 H 0.748129 -0.396977 -0.083085 0.073 Uiso 1 1 calc R U . . .
C51 C 0.8031(4) -0.2599(7) -0.0368(5) 0.062(4) Uani 1 1 d . . . . .
H51 H 0.820870 -0.238255 -0.008916 0.075 Uiso 1 1 calc R U . . .
C82 C 0.8384(3) 1.0211(6) 0.6544(5) 0.053(3) Uani 1 1 d . . . . .
H82A H 0.820259 1.058575 0.639467 0.063 Uiso 1 1 calc R U . . .
H82B H 0.856823 1.043202 0.683728 0.063 Uiso 1 1 calc R U . . .
N4 N 0.4751(3) -0.0093(9) -0.0974(4) 0.080(4) Uani 1 1 d . . . . .
C56 C 0.9662(3) 0.2278(8) 0.3430(6) 0.068(4) Uani 1 1 d . . . . .
H56A H 0.969592 0.191705 0.325443 0.082 Uiso 1 1 calc R U . . .
H56B H 0.943690 0.219987 0.333551 0.082 Uiso 1 1 calc R U . . .
C100 C 0.6179(3) 0.5081(8) 0.3995(4) 0.054(3) Uani 1 1 d . . . . .
H100 H 0.599446 0.474263 0.391722 0.065 Uiso 1 1 calc R U . . .
C57 C 0.9427(3) 0.3574(8) 0.3129(5) 0.059(3) Uani 1 1 d . . . . .
C44 C 0.8299(4) -0.4652(7) 0.1349(5) 0.066(4) Uani 1 1 d . . . . .
H44A H 0.814600 -0.503839 0.132164 0.079 Uiso 1 1 calc R U . . .
H44B H 0.851632 -0.489229 0.150213 0.079 Uiso 1 1 calc R U . . .
C65 C 1.0043(4) 0.6444(10) 0.3577(6) 0.072(4) Uani 1 1 d . . . . .
C39 C 0.8568(3) -0.2763(8) 0.2010(4) 0.060(4) Uani 1 1 d . . . . .
H39 H 0.873295 -0.238839 0.211336 0.072 Uiso 1 1 calc R U . . .
C67 C 1.0331(4) 0.4198(9) 0.3599(5) 0.065(4) Uani 1 1 d . . . . .
C71 C 1.0373(3) 0.1637(8) 0.4631(6) 0.068(4) Uani 1 1 d . . . . .
H71 H 1.048358 0.112875 0.470642 0.082 Uiso 1 1 calc R U . . .
C63 C 1.0002(4) 0.8041(9) 0.4497(6) 0.075(4) Uani 1 1 d . . . . .
C70 C 0.9149(3) 0.7862(10) 0.4573(7) 0.096(6) Uani 1 1 d . . . . .
H70A H 0.897116 0.748729 0.446739 0.115 Uiso 1 1 calc R U . . .
H70B H 0.905334 0.837950 0.451511 0.115 Uiso 1 1 calc R U . . .
C10 C 0.8288(4) 0.6400(8) 0.5595(5) 0.071(4) Uani 1 1 d . . . . .
H10 H 0.837408 0.661171 0.588457 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7799(4) 0.7110(9) 0.5690(5) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.801422 0.731123 0.588159 0.083 Uiso 1 1 calc R U . . .
C74 C 0.9781(4) 0.4039(9) 0.2949(5) 0.068(4) Uani 1 1 d . . . . .
H74 H 0.972114 0.400783 0.263552 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5043(3) -0.0921(8) -0.0312(5) 0.065(4) Uani 1 1 d . . . . .
H33 H 0.503920 -0.136498 -0.016715 0.078 Uiso 1 1 calc R U . . .
C64 C 0.9911(4) 0.7685(10) 0.3779(6) 0.087(5) Uani 1 1 d . . . . .
H64A H 0.982932 0.810768 0.355703 0.105 Uiso 1 1 calc R U . . .
H64B H 1.015270 0.771124 0.398354 0.105 Uiso 1 1 calc R U . . .
C40 C 0.8556(4) -0.3417(9) 0.1775(5) 0.072(4) Uani 1 1 d . . . . .
H40 H 0.871415 -0.347518 0.171908 0.086 Uiso 1 1 calc R U . . .
C60 C 0.9039(3) 0.7123(9) 0.3211(6) 0.081(5) Uani 1 1 d . . . . .
H60A H 0.898760 0.756508 0.300973 0.097 Uiso 1 1 calc R U . . .
H60B H 0.882870 0.689396 0.311363 0.097 Uiso 1 1 calc R U . . .
C75 C 0.9528(3) 0.6069(9) 0.2882(5) 0.071(4) Uani 1 1 d . . . . .
H75 H 0.947402 0.618578 0.257741 0.086 Uiso 1 1 calc R U . . .
C68 C 1.0490(4) 0.2917(11) 0.3906(7) 0.097(6) Uani 1 1 d . . . . .
H68A H 1.070569 0.317252 0.407422 0.117 Uiso 1 1 calc R U . . .
H68B H 1.049217 0.249979 0.372563 0.117 Uiso 1 1 calc R U . . .
C36 C 0.5321(3) 0.0178(10) -0.0318(5) 0.078(5) Uani 1 1 d . . . . .
H36 H 0.550799 0.049275 -0.019249 0.094 Uiso 1 1 calc R U . . .
N2 N 0.7232(4) 0.7130(10) 0.5462(6) 0.099(5) Uani 1 1 d . . . . .
C18 C 0.7399(5) 0.6268(9) 0.5120(7) 0.085(5) Uani 1 1 d . . . . .
H18 H 0.733156 0.588086 0.489961 0.103 Uiso 1 1 calc R U . . .
C34 C 0.4763(4) -0.0721(10) -0.0757(5) 0.077(4) Uani 1 1 d . . . . .
H34 H 0.457801 -0.104733 -0.090501 0.092 Uiso 1 1 calc R U . . .
C77 C 0.9446(3) 0.8018(8) 0.3850(5) 0.073(4) Uani 1 1 d . . . . .
H77 H 0.937171 0.842533 0.361603 0.087 Uiso 1 1 calc R U . . .
C72 C 1.0250(3) 0.1907(8) 0.4160(6) 0.081(5) Uani 1 1 d . . . . .
H72 H 1.027292 0.149594 0.399147 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5018(4) 0.0346(10) -0.0760(6) 0.083(5) Uani 1 1 d . . . . .
H35 H 0.500934 0.079979 -0.090867 0.099 Uiso 1 1 calc R U . . .
C76 C 0.9474(3) 0.6784(9) 0.3094(5) 0.077(5) Uani 1 1 d . . . . .
H76 H 0.939479 0.723202 0.288353 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7541(5) 0.7375(10) 0.5714(6) 0.088(6) Uani 1 1 d . . . . .
H16 H 0.759726 0.776126 0.593171 0.106 Uiso 1 1 calc R U . . .
C62 C 0.9955(4) 0.8763(8) 0.5054(6) 0.089(5) Uani 1 1 d . . . . .
H62A H 0.984424 0.926536 0.496945 0.107 Uiso 1 1 calc R U . . .
H62B H 1.018914 0.885634 0.519595 0.107 Uiso 1 1 calc R U . . .
C66 C 1.0053(4) 0.5407(11) 0.3124(6) 0.086(5) Uani 1 1 d . . . . .
H66A H 1.028180 0.558340 0.329350 0.104 Uiso 1 1 calc R U . . .
H66B H 0.995020 0.544800 0.279548 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7171(5) 0.6551(10) 0.5185(8) 0.108(7) Uani 1 1 d . . . . .
H17 H 0.696211 0.631594 0.502209 0.130 Uiso 1 1 calc R U . . .
C58 C 0.9234(4) 0.4742(10) 0.2647(5) 0.079(5) Uani 1 1 d . . . . .
H58A H 0.902394 0.454864 0.256991 0.095 Uiso 1 1 calc R U . . .
H58B H 0.920998 0.478738 0.235926 0.095 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 35.05(16) . . ?
O7 U1 O10 141.9(2) . . ?
O7 U1 O8 70.1(2) . . ?
O7 U1 O12 80.0(2) . . ?
O7 U1 O16 146.2(3) . . ?
O10 U1 U3 108.01(17) . . ?
O10 U1 O12 138.1(2) . . ?
O10 U1 O16 71.8(3) . . ?
O8 U1 U3 36.34(17) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O12 149.6(2) . . ?
O8 U1 O16 142.8(3) . . ?
O2 U1 U3 81.7(2) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O10 91.3(3) . . ?
O2 U1 O8 87.4(3) . . ?
O2 U1 O12 88.0(3) . . ?
O2 U1 O1 175.3(3) . . ?
O2 U1 O16 84.8(3) . . ?
O12 U1 U3 113.25(17) . . ?
O12 U1 O16 66.4(3) . . ?
O1 U1 U3 102.9(3) . . ?
O1 U1 O7 92.5(3) . . ?
O1 U1 O10 88.0(3) . . ?
O1 U1 O8 96.8(3) . . ?
O1 U1 O12 89.5(3) . . ?
O1 U1 O16 90.6(3) . . ?
O16 U1 U3 166.5(2) . . ?
O7 U2 U3 35.24(16) . . ?
O7 U2 O14 163.6(2) . . ?
O7 U2 O13 85.7(2) . . ?
O7 U2 O15 143.1(2) . . ?
O7 U2 O9 73.1(2) . . ?
O7 U2 C37 169.1(3) . . ?
O14 U2 U3 161.14(16) . . ?
O14 U2 C37 26.2(2) . . ?
O13 U2 U3 120.82(18) . . ?
O13 U2 O14 78.0(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 104.0(3) . . ?
O15 U2 U3 108.96(16) . . ?
O15 U2 O14 52.6(2) . . ?
O15 U2 C37 26.4(2) . . ?
O3 U2 U3 91.6(2) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O14 86.9(3) . . ?
O3 U2 O13 89.7(3) . . ?
O3 U2 O15 95.3(3) . . ?
O3 U2 O9 88.8(4) . . ?
O3 U2 C37 90.6(3) . . ?
O9 U2 U3 37.88(18) . . ?
O9 U2 O14 123.3(2) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O15 71.6(2) . . ?
O9 U2 C37 97.4(3) . . ?
O4 U2 U3 93.6(3) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O14 88.3(3) . . ?
O4 U2 O13 87.4(3) . . ?
O4 U2 O15 83.3(3) . . ?
O4 U2 O3 174.8(4) . . ?
O4 U2 O9 95.5(4) . . ?
O4 U2 C37 86.0(3) . . ?
C37 U2 U3 135.16(19) . . ?
U2 U3 U1 69.089(11) . . ?
O7 U3 U1 34.85(16) . . ?
O7 U3 U2 34.54(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O18 144.6(2) . . ?
O7 U3 O9 71.3(2) . . ?
O7 U3 O17 142.7(3) . . ?
O8 U3 U1 37.13(16) . . ?
O8 U3 U2 105.13(16) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O9 141.9(2) . . ?
O8 U3 O17 146.0(3) . . ?
O18 U3 U1 109.75(18) . . ?
O18 U3 U2 176.1(2) . . ?
O18 U3 O17 72.7(3) . . ?
O6 U3 U1 84.8(3) . . ?
O6 U3 U2 90.9(3) . . ?
O6 U3 O7 90.8(3) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O18 85.3(3) . . ?
O6 U3 O9 89.7(4) . . ?
O6 U3 O5 175.3(4) . . ?
O6 U3 O17 92.7(4) . . ?
O9 U3 U1 105.60(18) . . ?
O9 U3 U2 36.81(18) . . ?
O9 U3 O18 143.6(3) . . ?
O9 U3 O17 71.6(3) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.6(3) . . ?
O5 U3 O7 93.9(4) . . ?
O5 U3 O8 89.4(4) . . ?
O5 U3 O18 91.2(3) . . ?
O5 U3 O9 91.2(4) . . ?
O5 U3 O17 83.2(4) . . ?
O17 U3 U1 176.3(2) . . ?
O17 U3 U2 108.3(2) . . ?
U1 O7 U3 110.1(3) . . ?
U2 O7 U1 138.5(3) . . ?
U2 O7 U3 110.2(3) . . ?
C1 O10 U1 130.5(7) . . ?
U3 O8 U1 106.5(3) . . ?
C37 O14 U2 92.4(6) . . ?
C19 O13 U2 133.4(6) . . ?
C37 O15 U2 93.7(6) . . ?
C55 O18 U3 127.6(7) . . ?
C19 O12 U1 142.5(6) . . ?
U2 O9 U3 105.3(3) . . ?
U1 O16 H16A 109.6 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.9 . . ?
C31 N3 C26 120.4(9) . . ?
C27 N3 C31 120.4(10) . . ?
C27 N3 C26 119.0(9) . . ?
O13 C19 C20 117.8(8) . . ?
O12 C19 O13 116.9(7) . . ?
O12 C19 C20 125.3(8) . . ?
C93 N35 C99 123.3(10) . . ?
C94 N35 C99 113.7(10) . . ?
C94 N35 C93 121.6(10) . . ?
C91 N33 C97 123.0(8) . . ?
C92 N33 C97 110.5(9) . . ?
C92 N33 C91 123.3(9) . . ?
C49 N5 C45 120.9(11) . . ?
C49 N5 C44 120.7(11) . . ?
C45 N5 C44 118.0(12) . . ?
C97 N26 C84 121.8(8) . . ?
C83 N26 C97 109.6(9) . . ?
C83 N26 C84 122.8(9) . . ?
C95 N28 C86 125.0(9) . . ?
C85 N28 C95 110.0(9) . . ?
C85 N28 C86 122.5(9) . . ?
C79 N38 C89 121.7(9) . . ?
C79 N38 C101 112.9(9) . . ?
C101 N38 C89 121.6(8) . . ?
C22 C23 C26 119.7(10) . . ?
C22 C23 C24 119.5(9) . . ?
C24 C23 C26 120.7(10) . . ?
C93 N34 C98 122.6(10) 7_666 . ?
C92 N34 C98 112.3(9) . . ?
C92 N34 C93 124.0(10) . 7_666 ?
C79 N37 C80 120.6(10) . . ?
C79 N37 C102 113.4(9) . . ?
C102 N37 C80 125.0(10) . . ?
C90 N32 C96 110.6(8) . . ?
C90 N32 C91 120.7(9) . . ?
C91 N32 C96 124.2(9) . . ?
C98 N25 C82 120.4(10) . . ?
C83 N25 C98 112.4(9) . . ?
C83 N25 C82 121.1(9) . . ?
C99 N24 C82 123.1(10) . 7_666 ?
C81 N24 C99 114.0(9) . . ?
C81 N24 C82 121.6(9) . 7_666 ?
C95 N31 C89 125.6(9) . . ?
C90 N31 C95 111.1(9) . . ?
C90 N31 C89 121.8(8) . . ?
C13 N1 C8 122.4(9) . . ?
C13 N1 C9 119.5(10) . . ?
C9 N1 C8 118.0(10) . . ?
C87 N29 C86 122.6(9) . . ?
C87 N29 C101 114.6(9) . . ?
C101 N29 C86 122.0(9) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.7(9) . . ?
C21 C22 H22 119.1 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
C85 N27 C96 112.3(8) . . ?
C85 N27 C84 124.0(8) . . ?
C84 N27 C96 122.4(8) . . ?
O14 C37 U2 61.4(5) . . ?
O14 C37 O15 121.2(9) . . ?
O14 C37 C38 120.9(9) . . ?
O15 C37 U2 59.9(5) . . ?
O15 C37 C38 117.8(9) . . ?
C38 C37 U2 175.1(7) . . ?
C94 N36 C88 122.0(10) . . ?
C94 N36 C100 112.6(10) . . ?
C100 N36 C88 123.1(10) . . ?
C56 N9 C73 122.3(11) . . ?
C57 N9 C73 112.7(13) . . ?
C57 N9 C56 120.6(10) . . ?
C87 N30 C102 112.3(9) . . ?
C87 N30 C88 122.6(10) . . ?
C88 N30 C102 122.9(10) . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.2(10) . . ?
C24 C25 H25 119.4 . . ?
C61 N14 C78 110.3(13) . . ?
C61 N14 C70 118.1(11) . . ?
C70 N14 C78 127.0(13) . . ?
C21 C20 C19 121.5(9) . . ?
C25 C20 C19 118.6(8) . . ?
C25 C20 C21 119.6(8) . . ?
C81 N23 C80 121.7(10) . . ?
C81 N23 C100 112.3(9) . . ?
C80 N23 C100 124.0(10) . . ?
C6 C5 C8 120.8(10) . . ?
C4 C5 C6 118.9(9) . . ?
C4 C5 C8 120.1(10) . . ?
N32 C96 H96 111.9 . . ?
N32 C96 C95 103.0(8) . . ?
N27 C96 N32 114.3(8) . . ?
N27 C96 H96 111.9 . . ?
N27 C96 C95 103.3(8) . . ?
C95 C96 H96 111.9 . . ?
C69 N22 C71 110.8(13) . . ?
C69 N22 C70 120.3(12) . 5_766 ?
C71 N22 C70 124.5(13) . 5_766 ?
N28 C95 C96 104.7(8) . . ?
N28 C95 H95 110.3 . . ?
N31 C95 N28 114.6(9) . . ?
N31 C95 C96 106.4(9) . . ?
N31 C95 H95 110.3 . . ?
C96 C95 H95 110.3 . . ?
N34 C98 N25 112.7(9) . . ?
N34 C98 H98 112.6 . . ?
N34 C98 C97 103.3(9) . . ?
N25 C98 H98 112.6 . . ?
N25 C98 C97 102.3(8) . . ?
C97 C98 H98 112.6 . . ?
C55 N7 C71 111.8(12) . . ?
C55 N7 C62 122.5(12) . 5_766 ?
C71 N7 C62 125.3(12) . 5_766 ?
O10 C1 C2 115.8(10) . . ?
O11 C1 O10 123.6(10) . . ?
O11 C1 C2 120.6(11) . . ?
N33 C97 N26 114.3(8) . . ?
N33 C97 C98 105.3(8) . . ?
N33 C97 H97 110.5 . . ?
N26 C97 C98 105.6(8) . . ?
N26 C97 H97 110.5 . . ?
C98 C97 H97 110.5 . . ?
C33 C32 C29 121.0(11) . . ?
C36 C32 C29 121.9(11) . . ?
C36 C32 C33 117.1(12) . . ?
N38 C89 H89A 109.1 . . ?
N38 C89 H89B 109.1 . . ?
N31 C89 N38 112.5(9) . . ?
N31 C89 H89A 109.1 . . ?
N31 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C3 C2 C1 121.2(10) . . ?
C7 C2 C1 120.6(10) . . ?
C7 C2 C3 118.1(9) . . ?
N37 C79 N38 106.9(9) . . ?
O26 C79 N38 126.0(10) . . ?
O26 C79 N37 127.1(11) . . ?
N35 C99 H99 111.6 . . ?
N35 C99 C100 103.2(9) . . ?
N24 C99 N35 115.6(10) . . ?
N24 C99 H99 111.6 . . ?
N24 C99 C100 102.4(9) . . ?
C100 C99 H99 111.6 . . ?
C61 N13 C60 123.7(12) . . ?
C61 N13 C77 111.3(13) . . ?
C60 N13 C77 122.4(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(11) . . ?
C4 C3 H3 119.2 . . ?
C65 N18 C75 113.2(13) . . ?
C65 N18 C66 122.7(13) . . ?
C66 N18 C75 120.7(14) . . ?
U3 O17 H17A 108.7 . . ?
U3 O17 H17B 108.8 . . ?
H17A O17 H17B 104.5 . . ?
C52 N6 C53 116.2(12) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(10) . . ?
C29 C28 H28 120.6 . . ?
O31 C90 N32 125.9(11) . . ?
O31 C90 N31 125.3(10) . . ?
N31 C90 N32 108.8(9) . . ?
C43 C38 C37 119.6(10) . . ?
C43 C38 C39 121.5(10) . . ?
C39 C38 C37 118.9(10) . . ?
C63 N16 C64 117.8(12) . . ?
C63 N16 C77 113.0(13) . . ?
C77 N16 C64 122.1(13) . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.9(10) . . ?
C6 C7 H7 119.1 . . ?
O30 C87 N29 128.6(12) . . ?
O30 C87 N30 123.0(11) . . ?
N29 C87 N30 107.8(9) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.7(10) . . ?
C7 C6 H6 120.6 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(10) . . ?
C41 C42 H42 120.3 . . ?
C55 N8 C56 121.8(10) . . ?
C55 N8 C72 111.2(13) . . ?
C72 N8 C56 124.2(12) . . ?
N5 C49 H49 118.7 . . ?
N5 C49 C48 122.6(11) . . ?
C48 C49 H49 118.7 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.5(12) . . ?
C59 N11 C75 110.4(13) . . ?
C59 N11 C58 124.9(13) . . ?
C58 N11 C75 124.3(13) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.7(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
N25 C83 N26 109.3(10) . . ?
O28 C83 N26 123.3(11) . . ?
O28 C83 N25 127.3(11) . . ?
C67 N19 C74 111.8(13) . . ?
C67 N19 C66 123.1(13) . . ?
C74 N19 C66 124.3(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(10) . . ?
C3 C4 H4 119.6 . . ?
C12 C11 C14 122.7(12) . . ?
C12 C11 C10 116.1(11) . . ?
C10 C11 C14 121.2(12) . . ?
N3 C31 H31 120.0 . . ?
N3 C31 C30 120.1(11) . . ?
C30 C31 H31 120.0 . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.8(10) 7_666 . ?
N34 C93 H93A 108.6 7_666 . ?
N34 C93 H93B 108.6 7_666 . ?
H93A C93 H93B 107.6 . . ?
C69 N21 C68 124.2(13) . . ?
C69 N21 C72 109.8(15) . . ?
C68 N21 C72 125.8(16) . . ?
N3 C27 C28 121.1(10) . . ?
N3 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
N35 C94 N36 107.1(11) . . ?
O33 C94 N35 127.9(12) . . ?
O33 C94 N36 124.9(11) . . ?
C67 N20 C73 112.1(13) . . ?
C67 N20 C68 121.3(13) . . ?
C68 N20 C73 125.7(14) . . ?
N5 C45 H45 120.3 . . ?
N5 C45 C46 119.5(12) . . ?
C46 C45 H45 120.3 . . ?
C65 N17 C64 120.2(13) . . ?
C65 N17 C76 110.4(14) . . ?
C64 N17 C76 125.0(13) . . ?
O29 C85 N28 124.5(10) . . ?
O29 C85 N27 125.8(9) . . ?
N27 C85 N28 109.5(9) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(12) . . ?
C47 C46 H46 119.1 . . ?
C54 C50 C47 122.3(10) . . ?
C54 C50 C51 115.9(12) . . ?
C51 C50 C47 121.6(11) . . ?
N24 C81 N23 107.0(10) . . ?
O27 C81 N24 126.8(11) . . ?
O27 C81 N23 126.2(12) . . ?
O21 C61 N14 126.9(15) . . ?
O21 C61 N13 124.4(15) . . ?
N13 C61 N14 108.7(12) . . ?
C38 C43 C42 119.5(10) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
N23 C80 N37 114.1(9) . . ?
N23 C80 H80A 108.7 . . ?
N23 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
C63 N15 C78 110.8(14) . . ?
C63 N15 C62 123.5(13) . . ?
C62 N15 C78 122.8(13) . . ?
N37 C102 N30 114.5(9) . . ?
N37 C102 H102 111.8 . . ?
N37 C102 C101 104.7(9) . . ?
N30 C102 H102 111.8 . . ?
N30 C102 C101 101.5(9) . . ?
C101 C102 H102 111.8 . . ?
C46 C47 C50 120.2(10) . . ?
C48 C47 C46 116.7(12) . . ?
C48 C47 C50 123.1(12) . . ?
N33 C91 N32 114.5(9) . . ?
N33 C91 H91A 108.6 . . ?
N33 C91 H91B 108.6 . . ?
N32 C91 H91A 108.6 . . ?
N32 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
N1 C13 C12 121.2(11) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O18 C55 N7 125.3(15) . . ?
O18 C55 N8 126.3(13) . . ?
N8 C55 N7 108.4(11) . . ?
N34 C92 N33 108.5(9) . . ?
O32 C92 N33 124.4(11) . . ?
O32 C92 N34 127.1(11) . . ?
C28 C29 C32 120.2(10) . . ?
C30 C29 C32 121.2(11) . . ?
C30 C29 C28 118.4(11) . . ?
N38 C101 N29 115.5(9) . . ?
N38 C101 C102 101.9(9) . . ?
N38 C101 H101 111.7 . . ?
N29 C101 C102 103.6(8) . . ?
N29 C101 H101 111.7 . . ?
C102 C101 H101 111.7 . . ?
N1 C8 C5 113.1(8) . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.9(12) . . ?
C54 C53 H53 119.1 . . ?
N6 C52 H52 116.6 . . ?
N6 C52 C51 126.7(14) . . ?
C51 C52 H52 116.6 . . ?
C57 N10 C74 111.6(12) . . ?
C57 N10 C58 119.9(11) . . ?
C58 N10 C74 125.3(13) . . ?
C49 C48 C47 118.4(12) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C15 C14 C11 121.3(13) . . ?
C18 C14 C11 122.2(13) . . ?
C18 C14 C15 116.4(13) . . ?
N3 C26 C23 113.0(9) . . ?
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 . . ?
C23 C24 C25 119.0(11) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C59 N12 C60 125.1(12) . . ?
C59 N12 C76 110.7(13) . . ?
C76 N12 C60 120.8(12) . . ?
O20 C59 N11 124.7(14) . . ?
O20 C59 N12 123.4(14) . . ?
N12 C59 N11 111.9(13) . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.1(13) . . ?
C10 C9 H9 119.0 . . ?
N9 C73 N20 115.6(12) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.2(11) . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 103.6(11) . . ?
C74 C73 H73 111.0 . . ?
N14 C78 H78 111.4 . . ?
N14 C78 C77 103.8(11) . . ?
N15 C78 N14 113.4(12) . . ?
N15 C78 H78 111.4 . . ?
N15 C78 C77 105.0(12) . . ?
C77 C78 H78 111.4 . . ?
C42 C41 C44 119.5(11) . . ?
C40 C41 C42 119.3(11) . . ?
C40 C41 C44 121.1(11) . . ?
N26 C84 H84A 108.8 . . ?
N26 C84 H84B 108.8 . . ?
N27 C84 N26 113.7(8) . . ?
N27 C84 H84A 108.8 . . ?
N27 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C31 C30 C29 121.1(11) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
N30 C88 N36 113.9(9) . . ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
O22 C69 N22 127.8(17) . . ?
O22 C69 N21 123.1(16) . . ?
N21 C69 N22 108.9(14) . . ?
C50 C54 H54 119.4 . . ?
C53 C54 C50 121.2(12) . . ?
C53 C54 H54 119.4 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(13) . . ?
C52 C51 H51 121.0 . . ?
N25 C82 H82A 109.1 . . ?
N25 C82 H82B 109.1 . . ?
N24 C82 N25 112.4(9) 7_666 . ?
N24 C82 H82A 109.1 7_666 . ?
N24 C82 H82B 109.1 7_666 . ?
H82A C82 H82B 107.9 . . ?
C35 N4 C34 117.2(13) . . ?
N9 C56 N8 113.6(11) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N36 C100 C99 103.3(10) . . ?
N36 C100 H100 111.4 . . ?
N23 C100 N36 114.5(10) . . ?
N23 C100 C99 104.3(9) . . ?
N23 C100 H100 111.4 . . ?
C99 C100 H100 111.4 . . ?
O19 C57 N9 125.7(14) . . ?
O19 C57 N10 127.1(13) . . ?
N9 C57 N10 107.2(11) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 N5 108.2(10) . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O24 C65 N18 126.8(15) . . ?
O24 C65 N17 124.3(17) . . ?
N18 C65 N17 108.7(13) . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(11) . . ?
C40 C39 H39 120.6 . . ?
O23 C67 N19 123.8(15) . . ?
O23 C67 N20 127.5(15) . . ?
N20 C67 N19 108.7(13) . . ?
N22 C71 N7 113.4(12) . . ?
N22 C71 H71 111.7 . . ?
N22 C71 C72 104.4(12) . . ?
N7 C71 H71 111.7 . . ?
N7 C71 C72 103.3(11) . . ?
C72 C71 H71 111.7 . . ?
N16 C63 N15 107.5(12) . . ?
O25 C63 N16 128.7(16) . . ?
O25 C63 N15 123.6(17) . . ?
N14 C70 N22 112.4(11) . 5_766 ?
N14 C70 H70A 109.1 . . ?
N14 C70 H70B 109.1 . . ?
N22 C70 H70A 109.1 5_766 . ?
N22 C70 H70B 109.1 5_766 . ?
H70A C70 H70B 107.8 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(12) . . ?
C9 C10 H10 120.3 . . ?
C14 C15 H15 121.8 . . ?
C14 C15 C16 116.3(15) . . ?
C16 C15 H15 121.8 . . ?
N19 C74 N10 113.5(11) . . ?
N19 C74 C73 103.4(12) . . ?
N19 C74 H74 111.9 . . ?
N10 C74 C73 103.7(11) . . ?
N10 C74 H74 111.9 . . ?
C73 C74 H74 111.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(13) . . ?
C34 C33 H33 120.0 . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
N17 C64 N16 112.5(12) . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C41 C40 C39 121.5(12) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
N13 C60 N12 113.4(11) . . ?
N13 C60 H60A 108.9 . . ?
N13 C60 H60B 108.9 . . ?
N12 C60 H60A 108.9 . . ?
N12 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N18 C75 N11 115.7(12) . . ?
N18 C75 H75 112.0 . . ?
N18 C75 C76 102.5(12) . . ?
N11 C75 H75 112.0 . . ?
N11 C75 C76 101.7(12) . . ?
C76 C75 H75 112.0 . . ?
N21 C68 H68A 108.0 . . ?
N21 C68 H68B 108.0 . . ?
N20 C68 N21 117.1(13) . . ?
N20 C68 H68A 108.0 . . ?
N20 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
C32 C36 H36 120.9 . . ?
C32 C36 C35 118.2(14) . . ?
C35 C36 H36 120.9 . . ?
C16 N2 C17 114.3(14) . . ?
C14 C18 H18 118.9 . . ?
C14 C18 C17 122.3(18) . . ?
C17 C18 H18 118.9 . . ?
N4 C34 C33 122.8(14) . . ?
N4 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N13 C77 N16 115.1(11) . . ?
N13 C77 C78 105.1(13) . . ?
N13 C77 H77 111.2 . . ?
N16 C77 C78 102.5(12) . . ?
N16 C77 H77 111.2 . . ?
C78 C77 H77 111.2 . . ?
N8 C72 N21 114.1(11) . . ?
N8 C72 C71 104.6(13) . . ?
N8 C72 H72 110.9 . . ?
N21 C72 C71 105.0(13) . . ?
N21 C72 H72 110.9 . . ?
C71 C72 H72 110.9 . . ?
N4 C35 C36 124.6(15) . . ?
N4 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
N17 C76 C75 104.5(12) . . ?
N17 C76 H76 110.5 . . ?
N12 C76 N17 115.1(13) . . ?
N12 C76 C75 105.3(13) . . ?
N12 C76 H76 110.5 . . ?
C75 C76 H76 110.5 . . ?
C15 C16 H16 116.8 . . ?
N2 C16 C15 126.5(16) . . ?
N2 C16 H16 116.8 . . ?
N7 C62 H62A 108.6 5_766 . ?
N7 C62 H62B 108.6 5_766 . ?
N15 C62 N7 114.8(11) . 5_766 ?
N15 C62 H62A 108.6 . . ?
N15 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
N18 C66 N19 114.1(12) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N2 C17 C18 123.9(19) . . ?
N2 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 N11 113.5(11) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
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 3.7196(6) . ?
U1 O7 2.264(6) . ?
U1 O10 2.397(6) . ?
U1 O8 2.342(6) . ?
U1 O2 1.774(7) . ?
U1 O12 2.443(7) . ?
U1 O1 1.783(7) . ?
U1 O16 2.484(7) . ?
U2 U3 3.6987(5) . ?
U2 O7 2.235(6) . ?
U2 O14 2.520(7) . ?
U2 O13 2.345(7) . ?
U2 O15 2.486(7) . ?
U2 O3 1.770(8) . ?
U2 O9 2.298(7) . ?
U2 O4 1.743(7) . ?
U2 C37 2.868(10) . ?
U3 O7 2.275(6) . ?
U3 O8 2.299(7) . ?
U3 O18 2.482(8) . ?
U3 O6 1.769(9) . ?
U3 O9 2.355(7) . ?
U3 O5 1.769(10) . ?
U3 O17 2.732(11) . ?
O10 C1 1.280(13) . ?
O14 C37 1.268(12) . ?
O13 C19 1.323(10) . ?
O15 C37 1.277(11) . ?
O18 C55 1.219(14) . ?
O12 C19 1.265(10) . ?
O16 H16A 0.8613 . ?
O16 H16B 0.8611 . ?
N3 C31 1.342(13) . ?
N3 C27 1.340(13) . ?
N3 C26 1.466(13) . ?
C19 C20 1.405(11) . ?
N35 C99 1.443(14) . ?
N35 C93 1.440(14) . ?
N35 C94 1.362(15) . ?
N33 C97 1.444(12) . ?
N33 C91 1.427(13) . ?
N33 C92 1.382(14) . ?
N5 C49 1.319(16) . ?
N5 C45 1.337(15) . ?
N5 C44 1.506(15) . ?
N26 C97 1.446(13) . ?
N26 C83 1.388(14) . ?
N26 C84 1.449(13) . ?
O30 C87 1.212(12) . ?
N28 C95 1.459(13) . ?
N28 C86 1.462(12) . ?
N28 C85 1.367(12) . ?
N38 C89 1.452(13) . ?
N38 C79 1.375(13) . ?
N38 C101 1.439(14) . ?
O23 C67 1.251(16) . ?
O29 C85 1.251(12) . ?
O31 C90 1.204(12) . ?
O11 C1 1.234(14) . ?
C23 C22 1.385(15) . ?
C23 C26 1.538(14) . ?
C23 C24 1.387(15) . ?
N34 C98 1.448(13) . ?
N34 C93 1.435(14) 7_666 ?
N34 C92 1.361(14) . ?
N37 C79 1.371(14) . ?
N37 C80 1.460(14) . ?
N37 C102 1.394(14) . ?
N32 C96 1.476(13) . ?
N32 C90 1.379(13) . ?
N32 C91 1.434(14) . ?
N25 C98 1.466(13) . ?
N25 C83 1.328(14) . ?
N25 C82 1.466(14) . ?
O32 C92 1.235(13) . ?
N24 C99 1.429(14) . ?
N24 C81 1.376(15) . ?
N24 C82 1.443(14) 7_666 ?
N31 C95 1.426(12) . ?
N31 C89 1.444(14) . ?
N31 C90 1.370(14) . ?
O33 C94 1.224(15) . ?
N1 C13 1.310(14) . ?
N1 C8 1.502(13) . ?
N1 C9 1.325(15) . ?
O20 C59 1.226(15) . ?
N29 C87 1.325(14) . ?
N29 C86 1.452(14) . ?
N29 C101 1.444(13) . ?
O26 C79 1.231(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(14) . ?
O28 C83 1.237(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.398(13) . ?
O19 C57 1.189(14) . ?
O21 C61 1.222(15) . ?
O27 C81 1.203(13) . ?
N27 C96 1.451(13) . ?
N27 C85 1.333(13) . ?
N27 C84 1.440(13) . ?
C37 C38 1.534(14) . ?
N36 C94 1.388(15) . ?
N36 C88 1.448(14) . ?
N36 C100 1.445(15) . ?
O22 C69 1.234(17) . ?
N9 C73 1.435(16) . ?
N9 C56 1.431(17) . ?
N9 C57 1.383(16) . ?
N30 C87 1.388(15) . ?
N30 C102 1.481(14) . ?
N30 C88 1.443(14) . ?
C25 H25 0.9300 . ?
C25 C20 1.378(14) . ?
C25 C24 1.391(15) . ?
N14 C61 1.391(18) . ?
N14 C78 1.462(17) . ?
N14 C70 1.40(2) . ?
N23 C81 1.375(15) . ?
N23 C80 1.434(14) . ?
N23 C100 1.437(15) . ?
C5 C6 1.410(15) . ?
C5 C4 1.388(15) . ?
C5 C8 1.531(14) . ?
C96 H96 0.9800 . ?
C96 C95 1.499(14) . ?
O24 C65 1.218(17) . ?
N22 C69 1.377(19) . ?
N22 C71 1.434(16) . ?
N22 C70 1.43(2) 5_766 ?
C95 H95 0.9800 . ?
C98 H98 0.9800 . ?
C98 C97 1.512(14) . ?
N7 C55 1.354(16) . ?
N7 C71 1.451(15) . ?
N7 C62 1.46(2) 5_766 ?
C1 C2 1.492(14) . ?
C97 H97 0.9800 . ?
C32 C29 1.504(15) . ?
C32 C33 1.405(16) . ?
C32 C36 1.352(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C2 C3 1.399(14) . ?
C2 C7 1.369(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.550(16) . ?
N13 C61 1.380(19) . ?
N13 C60 1.404(19) . ?
N13 C77 1.434(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(15) . ?
N18 C65 1.37(2) . ?
N18 C75 1.460(18) . ?
N18 C66 1.40(2) . ?
O17 H17A 0.8503 . ?
O17 H17B 0.8502 . ?
N6 C53 1.356(17) . ?
N6 C52 1.304(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(16) . ?
C28 C29 1.386(16) . ?
C38 C43 1.354(14) . ?
C38 C39 1.368(15) . ?
N16 C63 1.344(19) . ?
N16 C64 1.48(2) . ?
N16 C77 1.437(17) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(14) . ?
C6 H6 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.395(14) . ?
C42 C41 1.398(16) . ?
N8 C55 1.351(18) . ?
N8 C56 1.485(18) . ?
N8 C72 1.442(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.388(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.373(16) . ?
C12 C13 1.370(15) . ?
N11 C59 1.359(17) . ?
N11 C75 1.469(17) . ?
N11 C58 1.432(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N19 C67 1.363(18) . ?
N19 C74 1.442(17) . ?
N19 C66 1.49(2) . ?
C4 H4 0.9300 . ?
C11 C14 1.465(16) . ?
C11 C10 1.390(19) . ?
C31 H31 0.9300 . ?
C31 C30 1.356(16) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N21 C69 1.37(2) . ?
N21 C68 1.44(2) . ?
N21 C72 1.447(18) . ?
C27 H27 0.9300 . ?
N20 C73 1.442(17) . ?
N20 C67 1.354(18) . ?
N20 C68 1.370(19) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(17) . ?
N17 C65 1.387(19) . ?
N17 C64 1.46(2) . ?
N17 C76 1.479(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.399(17) . ?
C50 C47 1.447(16) . ?
C50 C54 1.377(16) . ?
C50 C51 1.421(15) . ?
O25 C63 1.224(16) . ?
C43 H43 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
N15 C78 1.428(16) . ?
N15 C63 1.391(19) . ?
N15 C62 1.426(19) . ?
C102 H102 0.9800 . ?
C102 C101 1.555(15) . ?
C47 C48 1.400(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C13 H13 0.9300 . ?
C29 C30 1.369(16) . ?
C101 H101 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C54 1.363(17) . ?
C52 H52 0.9300 . ?
C52 C51 1.337(18) . ?
N10 C57 1.391(17) . ?
N10 C74 1.459(16) . ?
N10 C58 1.425(18) . ?
C48 H48 0.9300 . ?
C14 C15 1.395(18) . ?
C14 C18 1.33(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 H24 0.9300 . ?
N12 C59 1.329(17) . ?
N12 C60 1.469(19) . ?
N12 C76 1.430(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(18) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C41 C44 1.496(15) . ?
C41 C40 1.349(18) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C30 H30 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C54 H54 0.9300 . ?
C51 H51 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
N4 C34 1.310(19) . ?
N4 C35 1.31(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C100 H100 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.383(17) . ?
C71 H71 0.9800 . ?
C71 C72 1.49(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C74 H74 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.396(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C40 H40 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.42(2) . ?
N2 C16 1.31(2) . ?
N2 C17 1.31(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.38(2) . ?
C34 H34 0.9300 . ?
C77 H77 0.9800 . ?
C72 H72 0.9800 . ?
C35 H35 0.9300 . ?
C76 H76 0.9800 . ?
C16 H16 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C17 H17 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 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 2.6(17) . . . . ?
U1 O10 C1 C2 -179.6(7) . . . . ?
U1 O12 C19 O13 -34.5(14) . . . . ?
U1 O12 C19 C20 148.2(8) . . . . ?
U2 O14 C37 O15 -2.8(10) . . . . ?
U2 O14 C37 C38 175.0(8) . . . . ?
U2 O13 C19 O12 -31.7(12) . . . . ?
U2 O13 C19 C20 145.7(7) . . . . ?
U2 O15 C37 O14 2.8(10) . . . . ?
U2 O15 C37 C38 -175.0(8) . . . . ?
U3 O18 C55 N7 -91.2(14) . . . . ?
U3 O18 C55 N8 86.5(15) . . . . ?
O10 C1 C2 C3 -174.2(10) . . . . ?
O10 C1 C2 C7 2.2(16) . . . . ?
O14 C37 C38 C43 -4.8(15) . . . . ?
O14 C37 C38 C39 177.7(11) . . . . ?
O13 C19 C20 C21 -20.3(13) . . . . ?
O13 C19 C20 C25 153.4(9) . . . . ?
O15 C37 C38 C43 173.0(10) . . . . ?
O15 C37 C38 C39 -4.5(15) . . . . ?
O12 C19 C20 C21 156.9(10) . . . . ?
O12 C19 C20 C25 -29.4(14) . . . . ?
N3 C31 C30 C29 1(2) . . . . ?
N35 C99 C100 N36 -2.1(12) . . . . ?
N35 C99 C100 N23 -122.0(10) . . . . ?
N5 C49 C48 C47 -1.4(18) . . . . ?
N5 C45 C46 C47 -0.4(19) . . . . ?
O11 C1 C2 C3 3.7(18) . . . . ?
O11 C1 C2 C7 -179.9(12) . . . . ?
C23 C22 C21 C20 -2.7(16) . . . . ?
N34 C98 C97 N33 -0.8(10) . . . . ?
N34 C98 C97 N26 -122.0(9) . . . . ?
N37 C102 C101 N38 2.2(10) . . . . ?
N37 C102 C101 N29 122.5(9) . . . . ?
N32 C96 C95 N28 -118.6(8) . . . . ?
N32 C96 C95 N31 3.1(10) . . . . ?
N25 C98 C97 N33 116.5(9) . . . . ?
N25 C98 C97 N26 -4.8(10) . . . . ?
N24 C99 C100 N36 118.4(10) . . . . ?
N24 C99 C100 N23 -1.6(12) . . . . ?
N1 C9 C10 C11 -3(2) . . . . ?
C22 C23 C26 N3 -80.6(13) . . . . ?
C22 C23 C24 C25 2.3(16) . . . . ?
C22 C21 C20 C19 175.0(9) . . . . ?
C22 C21 C20 C25 1.4(15) . . . . ?
N27 C96 C95 N28 0.6(10) . . . . ?
N27 C96 C95 N31 122.3(9) . . . . ?
C37 C38 C43 C42 180.0(10) . . . . ?
C37 C38 C39 C40 179.1(12) . . . . ?
N9 C73 C74 N19 118.9(11) . . . . ?
N9 C73 C74 N10 0.3(13) . . . . ?
N30 C102 C101 N38 -117.2(9) . . . . ?
N30 C102 C101 N29 3.1(10) . . . . ?
N14 C78 C77 N13 7.5(13) . . . . ?
N14 C78 C77 N16 -113.1(11) . . . . ?
C20 C25 C24 C23 -3.6(17) . . . . ?
C96 N32 C90 O31 -175.3(11) . . . . ?
C96 N32 C90 N31 4.3(12) . . . . ?
C96 N32 C91 N33 -83.8(12) . . . . ?
C96 N27 C85 N28 -3.6(12) . . . . ?
C96 N27 C85 O29 172.8(10) . . . . ?
C96 N27 C84 N26 77.8(12) . . . . ?
N22 C71 C72 N8 -111.4(11) . . . . ?
N22 C71 C72 N21 9.1(13) . . . . ?
C95 N28 C86 N29 -83.3(12) . . . . ?
C95 N28 C85 O29 -172.6(10) . . . . ?
C95 N28 C85 N27 3.9(11) . . . . ?
C95 N31 C89 N38 84.4(13) . . . . ?
C95 N31 C90 O31 177.4(11) . . . . ?
C95 N31 C90 N32 -2.2(12) . . . . ?
C98 N34 C92 N33 3.1(13) . . . . ?
C98 N34 C92 O32 -177.1(12) . . . . ?
C98 N25 C83 N26 -8.7(12) . . . . ?
C98 N25 C83 O28 174.0(10) . . . . ?
C98 N25 C82 N24 90.3(13) . . . 7_666 ?
N7 C71 C72 N8 7.5(14) . . . . ?
N7 C71 C72 N21 127.9(11) . . . . ?
C1 C2 C3 C4 177.6(11) . . . . ?
C1 C2 C7 C6 -178.0(10) . . . . ?
C97 N33 C91 N32 75.9(13) . . . . ?
C97 N33 C92 N34 -3.6(12) . . . . ?
C97 N33 C92 O32 176.6(11) . . . . ?
C97 N26 C83 N25 5.1(11) . . . . ?
C97 N26 C83 O28 -177.4(10) . . . . ?
C97 N26 C84 N27 -86.9(11) . . . . ?
C32 C29 C30 C31 172.2(12) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C32 C36 C35 N4 -5(3) . . . . ?
C89 N38 C79 N37 163.3(9) . . . . ?
C89 N38 C79 O26 -15.6(16) . . . . ?
C89 N38 C101 N29 85.6(12) . . . . ?
C89 N38 C101 C102 -162.8(9) . . . . ?
C89 N31 C95 N28 -79.4(12) . . . . ?
C89 N31 C95 C96 165.3(9) . . . . ?
C89 N31 C90 O31 10.7(17) . . . . ?
C89 N31 C90 N32 -168.9(9) . . . . ?
C2 C3 C4 C5 1.1(18) . . . . ?
C2 C7 C6 C5 -0.2(17) . . . . ?
C79 N38 C89 N31 118.1(10) . . . . ?
C79 N38 C101 N29 -116.0(10) . . . . ?
C79 N38 C101 C102 -4.4(11) . . . . ?
C79 N37 C80 N23 -110.6(12) . . . . ?
C79 N37 C102 N30 110.8(10) . . . . ?
C79 N37 C102 C101 0.5(12) . . . . ?
C99 N35 C93 N34 -85.7(15) . . . 7_666 ?
C99 N35 C94 O33 -176.9(13) . . . . ?
C99 N35 C94 N36 1.3(14) . . . . ?
C99 N24 C81 O27 174.8(12) . . . . ?
C99 N24 C81 N23 -3.2(13) . . . . ?
C3 C2 C7 C6 -1.6(17) . . . . ?
N18 C75 C76 N17 1.1(14) . . . . ?
N18 C75 C76 N12 -120.5(11) . . . . ?
N6 C53 C54 C50 -1(2) . . . . ?
N6 C52 C51 C50 -4(2) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C90 N32 C96 N27 -115.9(9) . . . . ?
C90 N32 C96 C95 -4.6(11) . . . . ?
C90 N32 C91 N33 122.3(10) . . . . ?
C90 N31 C95 N28 114.5(10) . . . . ?
C90 N31 C95 C96 -0.7(11) . . . . ?
C90 N31 C89 N38 -110.9(11) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C7 C2 C3 C4 1.1(17) . . . . ?
C87 N29 C86 N28 -108.6(11) . . . . ?
C87 N29 C101 N38 107.0(10) . . . . ?
C87 N29 C101 C102 -3.6(12) . . . . ?
C87 N30 C102 N37 -114.2(10) . . . . ?
C87 N30 C102 C101 -2.1(11) . . . . ?
C87 N30 C88 N36 114.2(12) . . . . ?
C6 C5 C4 C3 -2.9(17) . . . . ?
C6 C5 C8 N1 81.5(13) . . . . ?
C42 C41 C44 N5 105.6(13) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C49 N5 C45 C46 2.1(18) . . . . ?
C49 N5 C44 C41 -82.2(14) . . . . ?
C12 C11 C14 C15 -159.1(12) . . . . ?
C12 C11 C14 C18 17.9(19) . . . . ?
C12 C11 C10 C9 5(2) . . . . ?
N11 C75 C76 N17 121.1(11) . . . . ?
N11 C75 C76 N12 -0.5(14) . . . . ?
C86 N28 C95 N31 79.0(12) . . . . ?
C86 N28 C95 C96 -164.8(9) . . . . ?
C86 N28 C85 O29 -10.0(16) . . . . ?
C86 N28 C85 N27 166.6(9) . . . . ?
C86 N29 C87 O30 3.5(17) . . . . ?
C86 N29 C87 N30 -167.9(8) . . . . ?
C86 N29 C101 N38 -82.7(12) . . . . ?
C86 N29 C101 C102 166.8(8) . . . . ?
C83 N26 C97 N33 -115.0(9) . . . . ?
C83 N26 C97 C98 0.2(11) . . . . ?
C83 N26 C84 N27 122.7(10) . . . . ?
C83 N25 C98 N34 118.7(10) . . . . ?
C83 N25 C98 C97 8.3(12) . . . . ?
C83 N25 C82 N24 -119.3(11) . . . 7_666 ?
C4 C5 C6 C7 2.4(16) . . . . ?
C4 C5 C8 N1 -103.2(12) . . . . ?
C11 C12 C13 N1 -0.6(19) . . . . ?
C11 C14 C15 C16 174.7(12) . . . . ?
C11 C14 C18 C17 -176.9(14) . . . . ?
C31 N3 C27 C28 -3.4(18) . . . . ?
C31 N3 C26 C23 -53.3(15) . . . . ?
C93 N35 C99 N24 83.3(14) . . . . ?
C93 N35 C99 C100 -165.8(10) . . . . ?
C93 N35 C94 O33 -10(2) . . . . ?
C93 N35 C94 N36 167.9(10) . . . . ?
C93 N34 C98 N25 81.0(13) 7_666 . . . ?
C93 N34 C98 C97 -169.4(10) 7_666 . . . ?
C93 N34 C92 N33 170.9(10) 7_666 . . . ?
C93 N34 C92 O32 -9(2) 7_666 . . . ?
C27 N3 C31 C30 2.2(18) . . . . ?
C27 N3 C26 C23 132.1(11) . . . . ?
C27 C28 C29 C32 -173.4(11) . . . . ?
C27 C28 C29 C30 2.5(19) . . . . ?
C94 N35 C99 N24 -110.4(12) . . . . ?
C94 N35 C99 C100 0.5(13) . . . . ?
C94 N35 C93 N34 109.0(13) . . . 7_666 ?
C94 N36 C88 N30 -115.4(13) . . . . ?
C94 N36 C100 N23 115.7(11) . . . . ?
C94 N36 C100 C99 3.0(13) . . . . ?
N20 C73 C74 N19 -2.4(13) . . . . ?
N20 C73 C74 N10 -121.1(11) . . . . ?
C45 N5 C49 C48 -1.2(18) . . . . ?
C45 N5 C44 C41 91.3(14) . . . . ?
C45 C46 C47 C50 179.9(12) . . . . ?
C45 C46 C47 C48 -2.0(18) . . . . ?
C85 N28 C95 N31 -118.9(10) . . . . ?
C85 N28 C95 C96 -2.7(11) . . . . ?
C85 N28 C86 N29 116.7(11) . . . . ?
C85 N27 C96 N32 112.9(10) . . . . ?
C85 N27 C96 C95 1.8(11) . . . . ?
C85 N27 C84 N26 -116.3(11) . . . . ?
C46 C47 C48 C49 2.9(16) . . . . ?
C50 C47 C48 C49 -179.1(11) . . . . ?
C81 N24 C99 N35 114.3(11) . . . . ?
C81 N24 C99 C100 3.0(13) . . . . ?
C81 N23 C80 N37 114.2(13) . . . . ?
C81 N23 C100 N36 -112.3(11) . . . . ?
C81 N23 C100 C99 -0.2(13) . . . . ?
C61 N14 C78 N15 -122.0(13) . . . . ?
C61 N14 C78 C77 -8.6(13) . . . . ?
C61 N14 C70 N22 128.6(12) . . . 5_766 ?
C61 N13 C60 N12 -114.2(14) . . . . ?
C61 N13 C77 N16 107.8(15) . . . . ?
C61 N13 C77 C78 -4.2(14) . . . . ?
C43 C38 C39 C40 2(2) . . . . ?
C43 C42 C41 C44 -177.5(12) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C80 N37 C79 N38 -172.3(9) . . . . ?
C80 N37 C79 O26 6.5(17) . . . . ?
C80 N37 C102 N30 -80.7(13) . . . . ?
C80 N37 C102 C101 169.0(9) . . . . ?
C80 N23 C81 N24 166.6(10) . . . . ?
C80 N23 C81 O27 -11.4(19) . . . . ?
C80 N23 C100 N36 83.5(14) . . . . ?
C80 N23 C100 C99 -164.4(10) . . . . ?
N15 C78 C77 N13 126.9(11) . . . . ?
N15 C78 C77 N16 6.2(13) . . . . ?
C102 N37 C79 N38 -3.3(12) . . . . ?
C102 N37 C79 O26 175.5(10) . . . . ?
C102 N37 C80 N23 81.7(15) . . . . ?
C102 N30 C87 O30 -172.0(10) . . . . ?
C102 N30 C87 N29 0.0(12) . . . . ?
C102 N30 C88 N36 -84.1(14) . . . . ?
C47 C50 C54 C53 -175.4(13) . . . . ?
C47 C50 C51 C52 177.9(12) . . . . ?
C91 N33 C97 N26 -81.6(12) . . . . ?
C91 N33 C97 C98 163.0(9) . . . . ?
C91 N33 C92 N34 -163.9(10) . . . . ?
C91 N33 C92 O32 16.3(18) . . . . ?
C91 N32 C96 N27 88.0(12) . . . . ?
C91 N32 C96 C95 -160.8(9) . . . . ?
C91 N32 C90 O31 -18.2(16) . . . . ?
C91 N32 C90 N31 161.5(9) . . . . ?
C13 N1 C8 C5 -51.4(15) . . . . ?
C13 N1 C9 C10 -1(2) . . . . ?
C13 C12 C11 C14 173.6(11) . . . . ?
C13 C12 C11 C10 -3.4(18) . . . . ?
C55 N7 C71 N22 108.7(14) . . . . ?
C55 N7 C71 C72 -3.7(14) . . . . ?
C55 N8 C56 N9 121.8(12) . . . . ?
C55 N8 C72 N21 -123.5(15) . . . . ?
C55 N8 C72 C71 -9.3(14) . . . . ?
C92 N33 C97 N26 118.1(10) . . . . ?
C92 N33 C97 C98 2.7(11) . . . . ?
C92 N33 C91 N32 -126.3(11) . . . . ?
C92 N34 C98 N25 -111.1(11) . . . . ?
C92 N34 C98 C97 -1.4(12) . . . . ?
C29 C32 C33 C34 176.6(12) . . . . ?
C29 C32 C36 C35 -173.8(13) . . . . ?
C29 C28 C27 N3 1(2) . . . . ?
C101 N38 C89 N31 -85.4(12) . . . . ?
C101 N38 C79 N37 4.9(11) . . . . ?
C101 N38 C79 O26 -173.9(10) . . . . ?
C101 N29 C87 O30 173.8(11) . . . . ?
C101 N29 C87 N30 2.3(12) . . . . ?
C101 N29 C86 N28 81.9(12) . . . . ?
C8 N1 C13 C12 -173.8(11) . . . . ?
C8 N1 C9 C10 175.9(13) . . . . ?
C8 C5 C6 C7 177.8(10) . . . . ?
C8 C5 C4 C3 -178.3(10) . . . . ?
C53 N6 C52 C51 4(2) . . . . ?
C52 N6 C53 C54 -1(2) . . . . ?
C14 C11 C10 C9 -171.9(13) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C14 C18 C17 N2 5(3) . . . . ?
C26 N3 C31 C30 -172.3(12) . . . . ?
C26 N3 C27 C28 171.2(12) . . . . ?
C26 C23 C22 C21 -174.4(10) . . . . ?
C26 C23 C24 C25 177.5(10) . . . . ?
C24 C23 C22 C21 0.8(16) . . . . ?
C24 C23 C26 N3 104.3(13) . . . . ?
C24 C25 C20 C19 -172.1(10) . . . . ?
C24 C25 C20 C21 1.8(16) . . . . ?
C59 N11 C75 N18 112.7(14) . . . . ?
C59 N11 C75 C76 2.4(14) . . . . ?
C59 N11 C58 N10 -109.8(15) . . . . ?
C59 N12 C60 N13 120.2(15) . . . . ?
C59 N12 C76 N17 -116.1(14) . . . . ?
C59 N12 C76 C75 -1.6(15) . . . . ?
C9 N1 C13 C12 2.9(18) . . . . ?
C9 N1 C8 C5 131.8(12) . . . . ?
C73 N9 C56 N8 87.5(15) . . . . ?
C73 N9 C57 O19 171.3(13) . . . . ?
C73 N9 C57 N10 -7.0(15) . . . . ?
C73 N20 C67 O23 -175.1(13) . . . . ?
C73 N20 C67 N19 5.6(15) . . . . ?
C73 N20 C68 N21 -75(2) . . . . ?
C78 N14 C61 O21 -173.5(12) . . . . ?
C78 N14 C61 N13 6.3(14) . . . . ?
C78 N14 C70 N22 -77.9(18) . . . 5_766 ?
C78 N15 C63 N16 -6.5(16) . . . . ?
C78 N15 C63 O25 177.7(14) . . . . ?
C78 N15 C62 N7 82.7(18) . . . 5_766 ?
C41 C42 C43 C38 2.4(19) . . . . ?
C84 N26 C97 N33 91.2(11) . . . . ?
C84 N26 C97 C98 -153.6(9) . . . . ?
C84 N26 C83 N25 158.6(9) . . . . ?
C84 N26 C83 O28 -23.9(15) . . . . ?
C84 N27 C96 N32 -79.8(12) . . . . ?
C84 N27 C96 C95 169.1(9) . . . . ?
C84 N27 C85 N28 -170.7(9) . . . . ?
C84 N27 C85 O29 5.8(17) . . . . ?
C88 N36 C94 N35 -166.1(11) . . . . ?
C88 N36 C94 O33 12(2) . . . . ?
C88 N36 C100 N23 -81.2(14) . . . . ?
C88 N36 C100 C99 166.1(10) . . . . ?
C88 N30 C87 O30 -8.5(16) . . . . ?
C88 N30 C87 N29 163.5(10) . . . . ?
C88 N30 C102 N37 82.4(13) . . . . ?
C88 N30 C102 C101 -165.5(9) . . . . ?
C69 N22 C71 N7 -116.0(13) . . . . ?
C69 N22 C71 C72 -4.3(14) . . . . ?
C69 N21 C68 N20 -102.0(18) . . . . ?
C69 N21 C72 N8 102.8(16) . . . . ?
C69 N21 C72 C71 -11.1(14) . . . . ?
C54 C50 C47 C46 132.1(13) . . . . ?
C54 C50 C47 C48 -45.9(18) . . . . ?
C54 C50 C51 C52 1.2(18) . . . . ?
C51 C50 C47 C46 -44.4(17) . . . . ?
C51 C50 C47 C48 137.6(12) . . . . ?
C51 C50 C54 C53 1(2) . . . . ?
C82 N25 C98 N34 -88.5(12) . . . . ?
C82 N25 C98 C97 161.2(9) . . . . ?
C82 N25 C83 N26 -161.3(9) . . . . ?
C82 N25 C83 O28 21.4(17) . . . . ?
C82 N24 C99 N35 -78.8(14) 7_666 . . . ?
C82 N24 C99 C100 169.8(10) 7_666 . . . ?
C82 N24 C81 O27 7.7(18) 7_666 . . . ?
C82 N24 C81 N23 -170.3(10) 7_666 . . . ?
C56 N9 C73 N20 -86.2(16) . . . . ?
C56 N9 C73 C74 160.8(12) . . . . ?
C56 N9 C57 O19 14(2) . . . . ?
C56 N9 C57 N10 -164.1(12) . . . . ?
C56 N8 C55 O18 -9.1(19) . . . . ?
C56 N8 C55 N7 169.0(11) . . . . ?
C56 N8 C72 N21 75.3(18) . . . . ?
C56 N8 C72 C71 -170.5(11) . . . . ?
C100 N36 C94 N35 -2.8(14) . . . . ?
C100 N36 C94 O33 175.4(12) . . . . ?
C100 N36 C88 N30 83.1(15) . . . . ?
C100 N23 C81 N24 2.0(13) . . . . ?
C100 N23 C81 O27 -176.0(12) . . . . ?
C100 N23 C80 N37 -83.1(15) . . . . ?
C57 N9 C73 N20 117.1(14) . . . . ?
C57 N9 C73 C74 4.1(14) . . . . ?
C57 N9 C56 N8 -117.6(13) . . . . ?
C57 N10 C74 N19 -116.0(13) . . . . ?
C57 N10 C74 C73 -4.5(14) . . . . ?
C57 N10 C58 N11 110.9(14) . . . . ?
C44 N5 C49 C48 172.1(10) . . . . ?
C44 N5 C45 C46 -171.4(11) . . . . ?
C44 C41 C40 C39 176.5(13) . . . . ?
C65 N18 C75 N11 -115.4(15) . . . . ?
C65 N18 C75 C76 -5.6(15) . . . . ?
C65 N18 C66 N19 111.0(16) . . . . ?
C65 N17 C64 N16 -127.0(15) . . . . ?
C65 N17 C76 N12 118.6(14) . . . . ?
C65 N17 C76 C75 3.6(15) . . . . ?
C39 C38 C43 C42 -2.7(19) . . . . ?
C67 N19 C74 N10 117.6(13) . . . . ?
C67 N19 C74 C73 6.0(14) . . . . ?
C67 N19 C66 N18 -108.8(16) . . . . ?
C67 N20 C73 N9 -115.2(14) . . . . ?
C67 N20 C73 C74 -1.8(14) . . . . ?
C67 N20 C68 N21 117.2(17) . . . . ?
C71 N22 C69 O22 -178.3(13) . . . . ?
C71 N22 C69 N21 -2.6(14) . . . . ?
C71 N7 C55 O18 176.1(11) . . . . ?
C71 N7 C55 N8 -2.0(14) . . . . ?
C63 N16 C64 N17 133.3(13) . . . . ?
C63 N16 C77 N13 -124.4(15) . . . . ?
C63 N16 C77 C78 -10.9(15) . . . . ?
C63 N15 C78 N14 112.5(15) . . . . ?
C63 N15 C78 C77 -0.2(15) . . . . ?
C63 N15 C62 N7 -118.3(15) . . . 5_766 ?
C70 N14 C61 O21 -16(2) . . . . ?
C70 N14 C61 N13 164.0(12) . . . . ?
C70 N14 C78 N15 82.9(17) . . . . ?
C70 N14 C78 C77 -163.7(13) . . . . ?
C70 N22 C69 O22 -21(2) 5_766 . . . ?
C70 N22 C69 N21 155.0(12) 5_766 . . . ?
C70 N22 C71 N7 87.6(16) 5_766 . . . ?
C70 N22 C71 C72 -160.7(12) 5_766 . . . ?
C10 C11 C14 C15 17.7(19) . . . . ?
C10 C11 C14 C18 -165.3(14) . . . . ?
C15 C14 C18 C17 0(2) . . . . ?
C74 N19 C67 O23 173.3(12) . . . . ?
C74 N19 C67 N20 -7.4(15) . . . . ?
C74 N19 C66 N18 81.5(18) . . . . ?
C74 N10 C57 O19 -171.2(13) . . . . ?
C74 N10 C57 N9 7.1(14) . . . . ?
C74 N10 C58 N11 -90.9(16) . . . . ?
C33 C32 C29 C28 22.1(18) . . . . ?
C33 C32 C29 C30 -153.6(13) . . . . ?
C33 C32 C36 C35 4(2) . . . . ?
C64 N16 C63 O25 -22(2) . . . . ?
C64 N16 C63 N15 162.5(12) . . . . ?
C64 N16 C77 N13 85.7(17) . . . . ?
C64 N16 C77 C78 -160.8(12) . . . . ?
C64 N17 C65 O24 19(2) . . . . ?
C64 N17 C65 N18 -164.6(13) . . . . ?
C64 N17 C76 N12 -85.3(17) . . . . ?
C64 N17 C76 C75 159.7(13) . . . . ?
C40 C41 C44 N5 -70.5(17) . . . . ?
C60 N13 C61 O21 16(2) . . . . ?
C60 N13 C61 N14 -163.3(12) . . . . ?
C60 N13 C77 N16 -89.7(16) . . . . ?
C60 N13 C77 C78 158.3(12) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C59 N11 162.5(13) . . . . ?
C60 N12 C76 N17 83.7(16) . . . . ?
C60 N12 C76 C75 -161.8(12) . . . . ?
C75 N18 C65 O24 -176.0(14) . . . . ?
C75 N18 C65 N17 8.2(16) . . . . ?
C75 N18 C66 N19 -91.1(17) . . . . ?
C75 N11 C59 O20 175.1(12) . . . . ?
C75 N11 C59 N12 -3.7(15) . . . . ?
C75 N11 C58 N10 78.1(17) . . . . ?
C68 N21 C69 O22 10(2) . . . . ?
C68 N21 C69 N22 -166.3(12) . . . . ?
C68 N21 C72 N8 -82.2(18) . . . . ?
C68 N21 C72 C71 163.9(12) . . . . ?
C68 N20 C73 N9 76.0(18) . . . . ?
C68 N20 C73 C74 -170.7(14) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 175.0(13) . . . . ?
C36 C32 C29 C28 -160.2(14) . . . . ?
C36 C32 C29 C30 24.1(19) . . . . ?
C36 C32 C33 C34 -1(2) . . . . ?
C18 C14 C15 C16 -2.5(19) . . . . ?
C34 N4 C35 C36 2(3) . . . . ?
C77 N13 C61 O21 178.7(12) . . . . ?
C77 N13 C61 N14 -1.1(14) . . . . ?
C77 N13 C60 N12 85.5(16) . . . . ?
C77 N16 C63 O25 -173.3(15) . . . . ?
C77 N16 C63 N15 11.1(16) . . . . ?
C77 N16 C64 N17 -78.2(17) . . . . ?
C72 N8 C55 O18 -170.8(11) . . . . ?
C72 N8 C55 N7 7.3(14) . . . . ?
C72 N8 C56 N9 -78.9(15) . . . . ?
C72 N21 C69 O22 -175.3(12) . . . . ?
C72 N21 C69 N22 8.7(14) . . . . ?
C72 N21 C68 N20 83.7(19) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C76 N17 C65 O24 176.9(14) . . . . ?
C76 N17 C65 N18 -7.2(16) . . . . ?
C76 N17 C64 N16 79.0(18) . . . . ?
C76 N12 C59 O20 -175.5(12) . . . . ?
C76 N12 C59 N11 3.3(15) . . . . ?
C76 N12 C60 N13 -82.5(17) . . . . ?
C16 N2 C17 C18 -7(3) . . . . ?
C62 N7 C55 O18 3.5(19) 5_766 . . . ?
C62 N7 C55 N8 -174.6(11) 5_766 . . . ?
C62 N7 C71 N22 -79.0(16) 5_766 . . . ?
C62 N7 C71 C72 168.7(12) 5_766 . . . ?
C62 N15 C78 N14 -86.1(17) . . . . ?
C62 N15 C78 C77 161.2(13) . . . . ?
C62 N15 C63 N16 -167.7(13) . . . . ?
C62 N15 C63 O25 16(2) . . . . ?
C66 N18 C65 O24 -17(2) . . . . ?
C66 N18 C65 N17 167.6(13) . . . . ?
C66 N18 C75 N11 84.8(17) . . . . ?
C66 N18 C75 C76 -165.5(13) . . . . ?
C66 N19 C67 O23 2(2) . . . . ?
C66 N19 C67 N20 -178.2(12) . . . . ?
C66 N19 C74 N10 -71.7(17) . . . . ?
C66 N19 C74 C73 176.7(12) . . . . ?
C17 N2 C16 C15 5(3) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C59 N12 -176.8(12) . . . . ?
C58 N11 C75 N18 -74.2(18) . . . . ?
C58 N11 C75 C76 175.6(12) . . . . ?
C58 N10 C57 O19 -10(2) . . . . ?
C58 N10 C57 N9 168.1(11) . . . . ?
C58 N10 C74 N19 84.3(16) . . . . ?
C58 N10 C74 C73 -164.3(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 -0.584 0.250 1004.0 160.1 ?
2 0.000 -0.462 0.750 1004.0 159.8 ?
3 0.191 0.332 0.689 56.2 23.3 ?
4 0.191 0.668 0.189 56.2 26.6 ?
5 0.183 0.139 0.411 8.4 0.0 ?
6 0.183 0.861 0.911 8.4 0.0 ?
7 0.309 0.168 0.311 56.2 25.2 ?
8 0.309 0.832 0.811 56.2 21.9 ?
9 0.500 -0.535 0.250 1004.0 160.1 ?
10 0.500 0.838 0.750 1004.0 159.8 ?
11 0.317 0.361 0.589 8.4 0.0 ?
12 0.317 0.639 0.089 8.4 0.0 ?
13 0.691 0.168 0.189 56.2 26.6 ?
14 0.691 0.832 0.689 56.2 23.3 ?
15 0.683 0.361 0.911 8.4 0.0 ?
16 0.683 0.639 0.411 8.4 0.0 ?
17 0.809 0.332 0.811 56.2 21.9 ?
18 0.809 0.668 0.311 56.2 25.2 ?
19 0.817 0.139 0.089 8.4 0.0 ?
20 0.817 0.861 0.589 8.4 0.0 ?
