#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569146.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_1569146
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                 126.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.273(3)
_cell_length_b                   17.1706(12)
_cell_length_c                   36.207(2)
_cell_measurement_reflns_used    9363
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.58
_cell_volume                     24995(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      280.0
_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  0.0873
_diffrn_reflns_av_unetI/netI     0.0797
_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       -42
_diffrn_reflns_number            128664
_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         27.568
_diffrn_reflns_theta_min         2.420
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7631.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.623
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         28358
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0633
_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)+(0.0714P)²+492.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18980
_reflns_number_total             28358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_280K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        24996(3)
_cod_database_code               1569146
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C98(H98), C96(H96), C99(H99), C100(H100), C101(H101),
 C102(H102), C71(H71), C73(H73), C77(H77), C78(H78), C74(H74), C75(H75),
 C76(H76), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C89(H89A,H89B), C80(H80A,H80B), C93(H93A,H93B), C8(H8A,H8B),
 C44(H44A,H44B), C88(H88A,H88B), C56(H56A,H56B), C84(H84A,H84B), C91(H91A,H91B),
  C26(H26A,H26B), C60(H60A,H60B), C82(H82A,H82B), C64(H64A,H64B), C58(H58A,
 H58B), C70(H70A,H70B), C66(H66A,H66B), C62(H62A,H62B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C6(H6), C45(H45), C52(H52), C46(H46), C12(H12),
 C49(H49), C42(H42), C3(H3), C24(H24), C31(H31), C51(H51), C28(H28), C4(H4),
 C7(H7), C30(H30), C43(H43), C53(H53), C27(H27), C13(H13), C10(H10), C54(H54),
 C9(H9), C36(H36), C33(H33), C34(H34), C39(H39), C15(H15), C48(H48), C40(H40),
 C18(H18), C35(H35), C17(H17), 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 0.66975(2) 0.63907(2) 1.65699(2) 0.02605(8) Uani 1 1 d . . . . .
U2 U 0.65677(2) 0.43392(2) 1.70870(2) 0.02696(9) Uani 1 1 d . . . . .
U3 U 0.59138(2) 0.58229(2) 1.63927(2) 0.04168(11) Uani 1 1 d . . . . .
O7 O 0.64363(14) 0.5439(3) 1.6677(2) 0.0347(15) Uani 1 1 d . . . . .
O8 O 0.61274(15) 0.6658(3) 1.6134(2) 0.0384(16) Uani 1 1 d . . . . .
O10 O 0.65858(15) 0.7547(4) 1.6122(2) 0.0366(15) Uani 1 1 d . . . . .
O12 O 0.71780(15) 0.5624(4) 1.7170(2) 0.0373(15) Uani 1 1 d . . . . .
O13 O 0.70648(16) 0.4382(4) 1.7166(2) 0.0401(16) Uani 1 1 d . . . . .
O1 O 0.66711(17) 0.5848(4) 1.6130(2) 0.0382(15) Uani 1 1 d . . . . .
O4 O 0.67682(18) 0.4901(4) 1.7592(2) 0.0438(17) Uani 1 1 d . . . . .
O14 O 0.68756(16) 0.3172(4) 1.7591(2) 0.0387(16) Uani 1 1 d . . . . .
O2 O 0.67502(17) 0.6958(4) 1.7019(2) 0.0380(15) Uani 1 1 d . . . . .
O3 O 0.63916(17) 0.3716(4) 1.6601(2) 0.0428(17) Uani 1 1 d . . . . .
O16 O 0.72291(17) 0.6960(5) 1.6804(3) 0.052(2) Uani 1 1 d . . . . .
H16A H 0.732444 0.665247 1.672895 0.078 Uiso 1 1 d R U . . .
H16B H 0.736548 0.697941 1.710042 0.078 Uiso 1 1 d R U . . .
O6 O 0.60642(18) 0.6395(5) 1.6890(3) 0.0510(19) Uani 1 1 d . . . . .
O15 O 0.64076(17) 0.3499(4) 1.7480(2) 0.0434(17) Uani 1 1 d . . . . .
O9 O 0.60360(17) 0.4684(4) 1.6827(3) 0.054(2) Uani 1 1 d . . . . .
O18 O 0.54884(17) 0.6865(4) 1.5963(3) 0.056(2) Uani 1 1 d . . . . .
O29 O 0.80059(17) 1.3489(4) 1.3958(3) 0.0422(17) Uani 1 1 d . . . . .
C19 C 0.72809(18) 0.4925(4) 1.7278(2) 0.0175(15) Uani 1 1 d . U . . .
O11 O 0.6144(2) 0.7218(4) 1.5426(3) 0.065(3) Uani 1 1 d . . . . .
O5 O 0.5723(2) 0.5268(4) 1.5879(3) 0.063(2) Uani 1 1 d . . . . .
N3 N 0.88675(18) 0.4098(5) 1.8669(3) 0.0360(18) Uani 1 1 d . . . . .
N26 N 0.7065(2) 1.3801(4) 1.3259(3) 0.0332(17) Uani 1 1 d . . . . .
N29 N 0.83778(19) 1.1461(4) 1.4398(3) 0.0341(17) Uani 1 1 d . . . . .
N28 N 0.79313(19) 1.2198(4) 1.3737(3) 0.0332(17) Uani 1 1 d . . . . .
O19 O 0.58143(19) 0.8521(5) 1.6872(3) 0.060(2) Uani 1 1 d . . . . .
N38 N 0.8003(2) 1.0360(5) 1.4157(3) 0.0345(18) Uani 1 1 d . . . . .
O26 O 0.77554(19) 0.9545(4) 1.4381(3) 0.0493(19) Uani 1 1 d . . . . .
O28 O 0.73072(18) 1.4788(4) 1.3797(3) 0.0491(18) Uani 1 1 d . . . . .
O32 O 0.6341(2) 1.2067(4) 1.3123(3) 0.055(2) Uani 1 1 d . . . . .
N33 N 0.6682(2) 1.2715(4) 1.3000(3) 0.0338(18) Uani 1 1 d . . . . .
N34 N 0.6351(2) 1.3423(5) 1.3084(3) 0.043(2) Uani 1 1 d . . . . .
O31 O 0.70898(19) 1.0715(4) 1.3414(3) 0.0479(18) Uani 1 1 d . . . . .
N1 N 0.6624(2) 1.0897(4) 1.4938(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.6826(2) 0.0629(5) 1.9114(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.6390(3) 0.9959(5) 1.5218(3) 0.034(2) Uani 1 1 d . . . . .
O27 O 0.6987(2) 1.5636(5) 1.4422(3) 0.058(2) Uani 1 1 d . . . . .
N32 N 0.7126(2) 1.1890(4) 1.3146(3) 0.0347(18) Uani 1 1 d . . . . .
N24 N 0.6540(2) 1.5058(5) 1.3766(3) 0.042(2) Uani 1 1 d . . . . .
O17 O 0.5409(3) 0.5484(6) 1.6367(4) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.526222 0.584118 1.622203 0.138 Uiso 1 1 d R U . . .
H17B H 0.546373 0.550087 1.664023 0.138 Uiso 1 1 d R U . . .
O23 O 0.4403(2) 0.9554(6) 1.6132(3) 0.068(2) Uani 1 1 d . . . . .
C23 C 0.8275(2) 0.4260(5) 1.7954(3) 0.032(2) Uani 1 1 d . . . . .
C95 C 0.7664(3) 1.1729(5) 1.3354(3) 0.035(2) Uani 1 1 d . . . . .
H95 H 0.772241 1.155890 1.315264 0.043 Uiso 1 1 calc R U . . .
N35 N 0.6165(2) 1.3950(5) 1.3508(3) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.8069(2) 0.3816(5) 1.8005(3) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.815222 0.336935 1.818725 0.044 Uiso 1 1 calc R U . . .
N37 N 0.8312(2) 0.9886(5) 1.4866(3) 0.0372(18) Uani 1 1 d . . . . .
N25 N 0.6753(2) 1.4484(4) 1.3381(3) 0.0363(18) Uani 1 1 d . . . . .
O33 O 0.6052(2) 1.2892(5) 1.3786(3) 0.058(2) Uani 1 1 d . . . . .
O30 O 0.8671(2) 1.2339(4) 1.4995(3) 0.056(2) Uani 1 1 d . . . . .
N14 N 0.4272(2) 0.7241(6) 1.4345(4) 0.061(3) Uani 1 1 d . . . . .
O20 O 0.61053(19) 1.0524(5) 1.6998(3) 0.062(2) Uani 1 1 d . . . . .
N30 N 0.8668(2) 1.1024(5) 1.5112(3) 0.044(2) Uani 1 1 d . . . . .
O24 O 0.5331(2) 0.8505(6) 1.3915(3) 0.070(3) Uani 1 1 d . . . . .
N23 N 0.6522(2) 1.5231(5) 1.4356(3) 0.041(2) Uani 1 1 d . . . . .
N27 N 0.74992(18) 1.2997(4) 1.3354(3) 0.0324(17) Uani 1 1 d . . . . .
C37 C 0.6654(2) 0.3038(5) 1.7648(3) 0.0309(19) Uani 1 1 d . . . . .
O25 O 0.5298(2) 0.7004(6) 1.4790(4) 0.080(3) Uani 1 1 d . . . . .
N6 N 0.7277(3) 0.2428(6) 2.1154(3) 0.055(3) Uani 1 1 d . . . . .
N31 N 0.75633(19) 1.1078(4) 1.3493(3) 0.0345(18) Uani 1 1 d . . . . .
C21 C 0.7742(2) 0.4025(5) 1.7791(3) 0.0305(19) Uani 1 1 d . . . . .
H21 H 0.760285 0.371115 1.781553 0.037 Uiso 1 1 calc R U . . .
C97 C 0.6732(2) 1.3504(5) 1.2916(3) 0.0310(19) Uani 1 1 d . . . . .
H97 H 0.666845 1.356269 1.260343 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7623(2) 0.4713(5) 1.7537(3) 0.0276(18) Uani 1 1 d . . . . .
C86 C 0.8279(2) 1.1992(6) 1.4018(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.841125 1.246380 1.414527 0.046 Uiso 1 1 calc R U . . .
H86B H 0.832853 1.174945 1.382325 0.046 Uiso 1 1 calc R U . . .
N18 N 0.4875(3) 0.9048(7) 1.3253(4) 0.063(3) Uani 1 1 d . . . . .
O21 O 0.3907(2) 0.8241(5) 1.3896(4) 0.078(3) Uani 1 1 d . . . . .
N36 N 0.6154(2) 1.4122(6) 1.4106(3) 0.047(2) Uani 1 1 d . . . . .
N11 N 0.5706(2) 1.0561(6) 1.7117(4) 0.057(3) Uani 1 1 d . . . . .
N7 N 0.4936(2) 0.6583(6) 1.5442(4) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.5318(2) 0.8101(6) 1.6705(4) 0.060(3) Uani 1 1 d . . . . .
C25 C 0.7830(2) 0.5174(6) 1.7496(3) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.775278 0.564071 1.733379 0.041 Uiso 1 1 calc R U . . .
C50 C 0.7121(3) 0.1725(6) 2.0356(4) 0.043(2) Uani 1 1 d . . . . .
C89 C 0.7734(3) 1.0346(6) 1.3667(3) 0.039(2) Uani 1 1 d . . . . .
H89A H 0.782316 1.020462 1.350129 0.047 Uiso 1 1 calc R U . . .
H89B H 0.757569 0.994751 1.360630 0.047 Uiso 1 1 calc R U . . .
N10 N 0.5520(2) 0.9240(6) 1.7056(4) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.6639(3) 0.9733(6) 1.5678(4) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.680806 1.007765 1.588198 0.047 Uiso 1 1 calc R U . . .
C98 C 0.6511(2) 1.3993(5) 1.2982(3) 0.035(2) Uani 1 1 d . . . . .
H98 H 0.635009 1.430324 1.270760 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6595(3) 0.0832(7) 1.9172(4) 0.046(3) Uani 1 1 d . . . . .
H45 H 0.637169 0.073052 1.894007 0.055 Uiso 1 1 calc R U . . .
N22 N 0.4411(2) 0.7265(6) 1.5106(4) 0.061(3) Uani 1 1 d . . . . .
C79 C 0.7995(2) 0.9897(5) 1.4463(3) 0.035(2) Uani 1 1 d . . . . .
C83 C 0.7059(3) 1.4403(5) 1.3508(3) 0.038(2) Uani 1 1 d . . . . .
O22 O 0.4193(2) 0.8388(5) 1.5185(4) 0.074(3) Uani 1 1 d . . . . .
C52 C 0.7043(3) 0.2693(7) 2.0753(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.693371 0.313823 2.074315 0.061 Uiso 1 1 calc R U . . .
C81 C 0.6713(3) 1.5341(6) 1.4211(4) 0.042(2) Uani 1 1 d . . . . .
C80 C 0.6601(3) 1.5616(6) 1.4762(3) 0.045(3) Uani 1 1 d . . . . .
H80A H 0.678532 1.596930 1.487167 0.054 Uiso 1 1 calc R U . . .
H80B H 0.641148 1.592709 1.467800 0.054 Uiso 1 1 calc R U . . .
C1 C 0.6362(2) 0.7684(6) 1.5688(4) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.6377(2) 0.8479(6) 1.5531(3) 0.036(2) Uani 1 1 d . . . . .
N13 N 0.4212(2) 0.7582(6) 1.3710(4) 0.069(3) Uani 1 1 d . . . . .
C93 C 0.6070(2) 1.3592(7) 1.3084(4) 0.043(2) Uani 1 1 d . . . . .
H93A H 0.591901 1.393690 1.282784 0.052 Uiso 1 1 calc R U . . .
H93B H 0.595155 1.311157 1.303652 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6688(3) 0.1187(7) 1.9572(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.652585 0.133575 1.960515 0.057 Uiso 1 1 calc R U . . .
C96 C 0.7365(2) 1.2282(5) 1.3097(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.727527 1.234750 1.277262 0.038 Uiso 1 1 calc R U . . .
N15 N 0.4816(3) 0.6679(6) 1.4679(4) 0.066(3) Uani 1 1 d . . . . .
C12 C 0.7161(3) 1.0907(6) 1.5133(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.738588 1.078926 1.534497 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7046(3) 1.1258(6) 1.4720(4) 0.042(2) Uani 1 1 d . . . . .
C49 C 0.7144(3) 0.0756(6) 1.9447(4) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.729900 0.061397 1.939803 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6933(3) 0.1141(6) 1.8315(4) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.710678 0.078747 1.843738 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6132(3) 0.8709(6) 1.5076(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.596271 0.836246 1.487415 0.051 Uiso 1 1 calc R U . . .
N17 N 0.4800(3) 0.8031(7) 1.3564(4) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.8155(2) 0.4935(6) 1.7699(3) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.829191 0.523333 1.766287 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6388(3) 1.0776(5) 1.5058(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.616436 1.089714 1.478859 0.050 Uiso 1 1 calc R U . . .
H8B H 0.644389 1.114048 1.529954 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8903(3) 0.4822(6) 1.8843(4) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.876274 0.522687 1.865542 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6669(2) 0.2321(6) 1.7907(3) 0.034(2) Uani 1 1 d . . . . .
C61 C 0.4108(3) 0.7730(7) 1.3977(5) 0.055(3) Uani 1 1 d . . . . .
C99 C 0.6212(3) 1.4779(6) 1.3588(3) 0.041(2) Uani 1 1 d . . . . .
H99 H 0.603746 1.507560 1.331629 0.049 Uiso 1 1 calc R U . . .
C47 C 0.7021(3) 0.1329(6) 1.9929(4) 0.047(3) Uani 1 1 d . . . . .
C51 C 0.6941(3) 0.2380(6) 2.0338(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.676182 0.258563 2.005870 0.061 Uiso 1 1 calc R U . . .
C28 C 0.9321(3) 0.3625(6) 1.9392(4) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.945993 0.321623 1.957552 0.059 Uiso 1 1 calc R U . . .
N19 N 0.4959(3) 0.9640(7) 1.6765(4) 0.063(3) Uani 1 1 d . . . . .
C87 C 0.8571(3) 1.1687(6) 1.4843(4) 0.042(2) Uani 1 1 d . . . . .
N4 N 1.0237(3) 0.4890(8) 2.0953(3) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.5112(2) 0.7122(6) 1.6101(4) 0.055(3) Uani 1 1 d . . . . .
C44 C 0.6709(3) 0.0333(6) 1.8650(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.649278 0.008970 1.849451 0.057 Uiso 1 1 calc R U . . .
H44B H 0.686422 -0.005075 1.868349 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6136(3) 0.9438(6) 1.4920(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.596941 0.958153 1.461688 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6630(2) 0.8980(5) 1.5825(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.679778 0.882269 1.612476 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9149(2) 0.4937(6) 1.9299(4) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.916882 0.542497 1.942536 0.051 Uiso 1 1 calc R U . . .
C85 C 0.7826(2) 1.2944(5) 1.3712(3) 0.032(2) Uani 1 1 d . . . . .
C88 C 0.6058(3) 1.3969(8) 1.4405(4) 0.050(3) Uani 1 1 d . . . . .
H88A H 0.589738 1.435761 1.434747 0.060 Uiso 1 1 calc R U . . .
H88B H 0.595058 1.346435 1.432709 0.060 Uiso 1 1 calc R U . . .
C32 C 0.9663(2) 0.4538(6) 2.0065(3) 0.039(2) Uani 1 1 d . . . . .
C43 C 0.6918(3) 0.1787(6) 1.8075(4) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.707913 0.185787 1.802734 0.054 Uiso 1 1 calc R U . . .
N21 N 0.4552(3) 0.7576(7) 1.5793(5) 0.070(3) Uani 1 1 d . . . . .
N12 N 0.5777(2) 1.1588(6) 1.6821(4) 0.063(3) Uani 1 1 d . . . . .
C29 C 0.9369(2) 0.4366(6) 1.9581(3) 0.038(2) Uani 1 1 d . . . . .
C100 C 0.6204(3) 1.4912(6) 1.4009(3) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.602310 1.526196 1.393145 0.049 Uiso 1 1 calc R U . . .
C94 C 0.6114(3) 1.3577(7) 1.3796(4) 0.046(3) Uani 1 1 d . . . . .
C59 C 0.5877(3) 1.0844(8) 1.6982(4) 0.057(3) Uani 1 1 d . . . . .
N16 N 0.4783(2) 0.7203(6) 1.4097(4) 0.058(3) Uani 1 1 d . . . . .
C53 C 0.7454(3) 0.1794(8) 2.1181(4) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.762666 0.159892 2.146818 0.069 Uiso 1 1 calc R U . . .
C101 C 0.8331(3) 1.0629(6) 1.4338(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 0.840579 1.042024 1.416227 0.044 Uiso 1 1 calc R U . . .
C90 C 0.7241(2) 1.1177(5) 1.3361(3) 0.035(2) Uani 1 1 d . . . . .
C56 C 0.5344(3) 0.7306(7) 1.6596(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.530271 0.695436 1.676576 0.065 Uiso 1 1 calc R U . . .
H56B H 0.556962 0.721539 1.669832 0.065 Uiso 1 1 calc R U . . .
C84 C 0.7325(2) 1.3731(5) 1.3194(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.722499 1.378839 1.286813 0.044 Uiso 1 1 calc R U . . .
H84B H 0.748399 1.415051 1.335818 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9063(3) 0.3502(6) 1.8931(4) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.902680 0.300871 1.880280 0.052 Uiso 1 1 calc R U . . .
C91 C 0.6771(2) 1.2058(6) 1.2846(3) 0.038(2) Uani 1 1 d . . . . .
H91A H 0.670305 1.216126 1.253696 0.045 Uiso 1 1 calc R U . . .
H91B H 0.665123 1.160230 1.283103 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6940(3) 1.0729(6) 1.5232(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.701708 1.048736 1.550993 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8626(2) 0.3969(6) 1.8161(4) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.861593 0.341570 1.809920 0.054 Uiso 1 1 calc R U . . .
H26B H 0.870643 0.423108 1.800874 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6689(3) 0.1025(6) 1.8374(4) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.6711(3) 1.1402(8) 1.4412(5) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.662543 1.162155 1.412548 0.077 Uiso 1 1 calc R U . . .
C54 C 0.7378(3) 0.1446(7) 2.0788(4) 0.054(3) Uani 1 1 d . . . . .
H54 H 0.750092 0.101743 2.081195 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5208(3) 0.6859(6) 1.5848(4) 0.051(3) Uani 1 1 d . . . . .
C14 C 0.7290(3) 1.1523(7) 1.4633(4) 0.052(3) Uani 1 1 d . . . . .
C57 C 0.5579(3) 0.8631(7) 1.6875(4) 0.054(3) Uani 1 1 d . . . . .
N20 N 0.4762(2) 0.8494(6) 1.6427(4) 0.060(3) Uani 1 1 d . . . . .
C102 C 0.8543(3) 1.0309(6) 1.4838(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.872449 0.997580 1.490131 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6502(3) 1.1221(8) 1.4528(4) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.627573 1.132433 1.432037 0.074 Uiso 1 1 calc R U . . .
C92 C 0.6448(3) 1.2678(6) 1.3072(4) 0.043(2) Uani 1 1 d . . . . .
C71 C 0.4637(3) 0.6655(7) 1.5408(5) 0.065(4) Uani 1 1 d . . . . .
H71 H 0.452140 0.615453 1.533428 0.078 Uiso 1 1 calc R U . . .
C60 C 0.4035(3) 0.7852(8) 1.3251(5) 0.073(4) Uani 1 1 d . . . . .
H60A H 0.383081 0.809696 1.316304 0.088 Uiso 1 1 calc R U . . .
H60B H 0.397453 0.740833 1.304827 0.088 Uiso 1 1 calc R U . . .
C36 C 0.9669(3) 0.5161(9) 2.0304(4) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.948391 0.547863 2.018070 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5094(3) 0.8317(8) 1.6806(5) 0.064(4) Uani 1 1 d . . . . .
H73 H 0.509868 0.793243 1.700920 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9952(3) 0.4083(7) 2.0282(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.995889 0.365307 2.013155 0.062 Uiso 1 1 calc R U . . .
C77 C 0.4443(3) 0.6959(7) 1.3895(5) 0.064(4) Uani 1 1 d . . . . .
H77 H 0.437038 0.654598 1.366555 0.077 Uiso 1 1 calc R U . . .
C63 C 0.5000(3) 0.6958(8) 1.4539(5) 0.064(4) Uani 1 1 d . . . . .
C65 C 0.5039(3) 0.8523(8) 1.3607(5) 0.063(3) Uani 1 1 d . . . . .
C82 C 0.6642(3) 1.5187(6) 1.3472(4) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.682004 1.556719 1.361718 0.049 Uiso 1 1 calc R U . . .
H82B H 0.645570 1.540393 1.318076 0.049 Uiso 1 1 calc R U . . .
C78 C 0.4463(3) 0.6666(7) 1.4306(5) 0.063(4) Uani 1 1 d . . . . .
H78 H 0.436830 0.614284 1.425280 0.076 Uiso 1 1 calc R U . . .
C34 C 1.0229(3) 0.4281(9) 2.0725(5) 0.067(4) Uani 1 1 d . . . . .
H34 H 1.041687 0.396667 2.086616 0.080 Uiso 1 1 calc R U . . .
N2 N 0.7751(4) 1.2111(8) 1.4509(6) 0.084(4) Uani 1 1 d . . . . .
C39 C 0.6426(3) 0.2207(7) 1.7965(4) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.625527 0.256749 1.785109 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7198(4) 1.2098(8) 1.4304(4) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.698201 1.229432 1.411655 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7256(3) 0.1085(7) 1.9857(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.748231 0.114917 2.008755 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4370(3) 0.7809(8) 1.5340(6) 0.063(4) Uani 1 1 d . . . . .
C40 C 0.6438(3) 0.1557(7) 1.8192(4) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.627036 0.147527 1.822462 0.070 Uiso 1 1 calc R U . . .
C64 C 0.4904(3) 0.7289(9) 1.3824(6) 0.082(5) Uani 1 1 d . . . . .
H64A H 0.482256 0.685850 1.360805 0.098 Uiso 1 1 calc R U . . .
H64B H 0.514515 0.726224 1.402663 0.098 Uiso 1 1 calc R U . . .
C58 C 0.5769(3) 0.9807(8) 1.7335(4) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.598011 0.961182 1.741922 0.076 Uiso 1 1 calc R U . . .
H58B H 0.579000 0.987225 1.761723 0.076 Uiso 1 1 calc R U . . .
C74 C 0.5237(3) 0.9111(9) 1.7059(5) 0.063(4) Uani 1 1 d . . . . .
H74 H 0.530124 0.909360 1.737352 0.076 Uiso 1 1 calc R U . . .
C70 C 0.4159(3) 0.7145(9) 1.4624(6) 0.081(5) Uani 1 1 d . . . . .
H70A H 0.397906 0.750792 1.451877 0.097 Uiso 1 1 calc R U . . .
H70B H 0.407111 0.662260 1.457822 0.097 Uiso 1 1 calc R U . . .
C66 C 0.4958(4) 1.0472(9) 1.6867(5) 0.074(4) Uani 1 1 d . . . . .
H66A H 0.472994 1.064704 1.670047 0.089 Uiso 1 1 calc R U . . .
H66B H 0.506407 1.052983 1.719472 0.089 Uiso 1 1 calc R U . . .
C75 C 0.4528(3) 0.8871(8) 1.2915(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.447369 0.875176 1.261218 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 1.1247(8) 1.4883(6) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.766757 1.085009 1.509586 0.085 Uiso 1 1 calc R U . . .
C67 C 0.4679(4) 0.9245(9) 1.6410(5) 0.061(3) Uani 1 1 d . . . . .
C35 C 0.9972(3) 0.5306(9) 2.0749(5) 0.068(4) Uani 1 1 d . . . . .
H35 H 0.997765 0.574092 2.090701 0.081 Uiso 1 1 calc R U . . .
C62 C 0.4955(3) 0.6236(7) 1.5097(5) 0.072(4) Uani 1 1 d . . . . .
H62A H 0.484194 0.573669 1.501259 0.086 Uiso 1 1 calc R U . . .
H62B H 0.518669 0.613440 1.523576 0.086 Uiso 1 1 calc R U . . .
C76 C 0.4475(3) 0.8156(8) 1.3129(5) 0.063(4) Uani 1 1 d . . . . .
H76 H 0.440149 0.769883 1.292833 0.076 Uiso 1 1 calc R U . . .
C72 C 0.4764(3) 0.6932(7) 1.5883(5) 0.066(4) Uani 1 1 d . . . . .
H72 H 0.474473 0.652115 1.605388 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7832(4) 1.1567(10) 1.4819(7) 0.092(6) Uani 1 1 d . . . . .
H17 H 0.805017 1.138559 1.500278 0.110 Uiso 1 1 calc R U . . .
C68 C 0.4525(3) 0.7917(9) 1.6133(6) 0.076(4) Uani 1 1 d . . . . .
H68A H 0.430488 0.814612 1.597190 0.091 Uiso 1 1 calc R U . . .
H68B H 0.453879 0.750082 1.632509 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7443(5) 1.2364(9) 1.4268(5) 0.080(5) Uani 1 1 d . . . . .
H16 H 0.738384 1.275640 1.405382 0.096 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 34.93(14) . . ?
O7 U1 O8 69.9(2) . . ?
O7 U1 O10 141.6(2) . . ?
O7 U1 O12 79.9(2) . . ?
O7 U1 O16 147.5(2) . . ?
O8 U1 U3 36.35(16) . . ?
O8 U1 O10 71.8(2) . . ?
O8 U1 O12 149.3(2) . . ?
O8 U1 O16 142.0(2) . . ?
O10 U1 U3 107.77(15) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 70.8(2) . . ?
O12 U1 U3 113.00(15) . . ?
O12 U1 O16 67.6(2) . . ?
O1 U1 U3 101.9(2) . . ?
O1 U1 O7 92.0(3) . . ?
O1 U1 O8 95.5(3) . . ?
O1 U1 O10 88.1(3) . . ?
O1 U1 O12 91.0(3) . . ?
O1 U1 O16 89.9(3) . . ?
O2 U1 U3 82.1(2) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O8 87.7(3) . . ?
O2 U1 O10 90.6(3) . . ?
O2 U1 O12 87.5(3) . . ?
O2 U1 O1 176.1(3) . . ?
O2 U1 O16 86.1(3) . . ?
O16 U1 U3 168.1(2) . . ?
O7 U2 U3 35.12(15) . . ?
O7 U2 O13 85.6(2) . . ?
O7 U2 O14 163.3(2) . . ?
O7 U2 O15 143.4(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 C37 169.4(2) . . ?
O13 U2 U3 120.64(18) . . ?
O13 U2 O14 77.8(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 103.9(3) . . ?
O4 U2 U3 92.9(2) . . ?
O4 U2 O7 89.1(3) . . ?
O4 U2 O13 87.3(3) . . ?
O4 U2 O14 87.9(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O15 84.4(3) . . ?
O4 U2 O9 94.8(3) . . ?
O4 U2 C37 86.6(3) . . ?
O14 U2 U3 161.53(14) . . ?
O14 U2 C37 26.2(2) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O13 90.0(3) . . ?
O3 U2 O14 87.8(3) . . ?
O3 U2 O15 94.4(3) . . ?
O3 U2 O9 89.1(3) . . ?
O3 U2 C37 90.3(3) . . ?
O15 U2 U3 109.21(16) . . ?
O15 U2 O14 52.5(2) . . ?
O15 U2 C37 26.3(2) . . ?
O9 U2 U3 37.83(17) . . ?
O9 U2 O13 158.4(3) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O15 71.8(2) . . ?
O9 U2 C37 97.7(3) . . ?
C37 U2 U3 135.38(19) . . ?
U2 U3 U1 69.299(10) . . ?
O7 U3 U1 34.96(14) . . ?
O7 U3 U2 34.65(15) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.8(2) . . ?
O7 U3 O18 145.0(2) . . ?
O7 U3 O17 143.7(2) . . ?
O8 U3 U1 37.10(15) . . ?
O8 U3 U2 105.31(15) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.6(2) . . ?
O8 U3 O17 145.5(2) . . ?
O6 U3 U1 85.3(2) . . ?
O6 U3 U2 91.6(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O18 85.3(3) . . ?
O6 U3 O5 174.3(4) . . ?
O6 U3 O17 88.4(4) . . ?
O9 U3 U1 106.18(16) . . ?
O9 U3 U2 37.19(16) . . ?
O9 U3 O18 142.9(2) . . ?
O9 U3 O17 71.9(3) . . ?
O18 U3 U1 110.07(16) . . ?
O18 U3 U2 176.9(2) . . ?
O18 U3 O17 71.2(3) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.5(3) . . ?
O5 U3 O7 94.0(3) . . ?
O5 U3 O8 89.9(3) . . ?
O5 U3 O9 90.8(3) . . ?
O5 U3 O18 90.6(3) . . ?
O5 U3 O17 86.5(4) . . ?
O17 U3 U1 173.4(3) . . ?
O17 U3 U2 109.06(19) . . ?
U2 O7 U1 138.4(3) . . ?
U2 O7 U3 110.2(2) . . ?
U3 O7 U1 110.1(2) . . ?
U3 O8 U1 106.6(2) . . ?
C1 O10 U1 130.6(6) . . ?
C19 O12 U1 141.5(6) . . ?
C19 O13 U2 133.8(5) . . ?
C37 O14 U2 92.5(5) . . ?
U1 O16 H16A 110.1 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 103.9 . . ?
C37 O15 U2 94.5(6) . . ?
U2 O9 U3 105.0(3) . . ?
C55 O18 U3 126.7(7) . . ?
O12 C19 O13 118.2(7) . . ?
O12 C19 C20 123.3(7) . . ?
O13 C19 C20 118.4(7) . . ?
C31 N3 C26 119.5(8) . . ?
C27 N3 C31 122.4(9) . . ?
C27 N3 C26 117.8(8) . . ?
C97 N26 C84 121.0(8) . . ?
C83 N26 C97 110.6(8) . . ?
C83 N26 C84 122.5(8) . . ?
C87 N29 C86 122.5(9) . . ?
C87 N29 C101 113.6(8) . . ?
C101 N29 C86 122.9(8) . . ?
C86 N28 C95 124.5(8) . . ?
C85 N28 C95 110.7(8) . . ?
C85 N28 C86 122.3(8) . . ?
C79 N38 C89 121.2(8) . . ?
C79 N38 C101 113.4(8) . . ?
C101 N38 C89 122.3(8) . . ?
C97 N33 C91 121.3(7) . . ?
C92 N33 C97 111.5(8) . . ?
C92 N33 C91 123.1(8) . . ?
C93 N34 C98 123.9(9) . . ?
C92 N34 C98 111.0(8) . . ?
C92 N34 C93 123.4(9) . . ?
C13 N1 C8 121.1(9) . . ?
C13 N1 C9 121.3(9) . . ?
C9 N1 C8 117.5(9) . . ?
C45 N5 C44 117.9(10) . . ?
C49 N5 C45 120.1(10) . . ?
C49 N5 C44 121.7(9) . . ?
C6 C5 C8 120.2(9) . . ?
C4 C5 C6 119.3(9) . . ?
C4 C5 C8 120.4(9) . . ?
C90 N32 C96 112.3(8) . . ?
C90 N32 C91 120.5(8) . . ?
C91 N32 C96 122.6(8) . . ?
C81 N24 C99 112.8(8) . . ?
C81 N24 C82 123.5(9) . . ?
C82 N24 C99 122.3(9) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.1 . . ?
H17A O17 H17B 104.3 . . ?
C22 C23 C26 119.3(9) . . ?
C24 C23 C22 119.5(8) . . ?
C24 C23 C26 121.1(9) . . ?
N28 C95 H95 110.8 . . ?
N28 C95 C96 104.0(7) . . ?
N31 C95 N28 114.4(8) . . ?
N31 C95 H95 110.8 . . ?
N31 C95 C96 105.7(8) . . ?
C96 C95 H95 110.8 . . ?
C93 N35 C99 122.9(9) . . ?
C94 N35 C93 121.0(9) . . ?
C94 N35 C99 113.0(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(8) . . ?
C21 C22 H22 119.5 . . ?
C79 N37 C80 121.1(9) . 7_678 ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 125.0(9) . 7_678 ?
C83 N25 C98 112.6(8) . . ?
C83 N25 C82 122.5(8) . . ?
C82 N25 C98 119.6(8) . . ?
C61 N14 C78 112.1(12) . . ?
C61 N14 C70 120.0(10) . . ?
C70 N14 C78 123.9(11) . . ?
C87 N30 C88 121.6(9) . 7_678 ?
C87 N30 C102 112.8(8) . . ?
C88 N30 C102 122.7(10) 7_678 . ?
C81 N23 C80 120.6(9) . . ?
C81 N23 C100 113.1(8) . . ?
C100 N23 C80 123.8(9) . . ?
C96 N27 C84 123.3(8) . . ?
C85 N27 C96 113.0(7) . . ?
C85 N27 C84 122.6(8) . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.3(8) . . ?
O14 C37 C38 121.5(8) . . ?
O15 C37 U2 59.2(5) . . ?
O15 C37 C38 118.1(8) . . ?
C38 C37 U2 174.7(7) . . ?
C52 N6 C53 118.4(10) . . ?
C95 N31 C89 126.2(8) . . ?
C90 N31 C95 111.5(8) . . ?
C90 N31 C89 121.4(8) . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(8) . . ?
C20 C21 H21 120.4 . . ?
N26 C97 H97 111.2 . . ?
N26 C97 C98 104.4(7) . . ?
N33 C97 N26 114.0(7) . . ?
N33 C97 H97 111.2 . . ?
N33 C97 C98 104.5(7) . . ?
C98 C97 H97 111.2 . . ?
C21 C20 C19 121.3(8) . . ?
C25 C20 C19 118.3(8) . . ?
C25 C20 C21 120.2(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
N28 C86 N29 113.4(7) . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C65 N18 C66 122.6(12) . 5_678 ?
C65 N18 C75 113.4(12) . . ?
C66 N18 C75 120.0(12) 5_678 . ?
C88 N36 C100 122.1(9) . . ?
C94 N36 C88 122.2(9) . . ?
C94 N36 C100 113.3(8) . . ?
C59 N11 C58 123.9(11) . . ?
C59 N11 C75 113.2(12) . 5_678 ?
C58 N11 C75 122.4(11) . 5_678 ?
C55 N7 C71 112.7(11) . . ?
C55 N7 C62 122.5(10) . . ?
C62 N7 C71 124.8(11) . . ?
C57 N9 C56 121.1(9) . . ?
C57 N9 C73 113.2(12) . . ?
C73 N9 C56 122.1(10) . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.6(9) . . ?
C24 C25 H25 120.2 . . ?
C51 C50 C47 120.8(10) . . ?
C54 C50 C47 121.6(10) . . ?
C54 C50 C51 117.6(10) . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
N31 C89 N38 113.3(8) . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C57 N10 C58 121.0(10) . . ?
C57 N10 C74 112.8(11) . . ?
C58 N10 C74 123.5(11) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(9) . . ?
C7 C6 H6 120.3 . . ?
N34 C98 N25 113.3(8) . . ?
N34 C98 C97 103.6(8) . . ?
N34 C98 H98 112.2 . . ?
N25 C98 C97 102.6(8) . . ?
N25 C98 H98 112.2 . . ?
C97 C98 H98 112.2 . . ?
N5 C45 H45 120.0 . . ?
N5 C45 C46 120.1(11) . . ?
C46 C45 H45 120.0 . . ?
C69 N22 C71 111.6(12) . . ?
C69 N22 C70 120.4(11) . . ?
C70 N22 C71 122.6(12) . . ?
O26 C79 N38 126.4(9) . . ?
O26 C79 N37 126.8(10) . . ?
N37 C79 N38 106.8(8) . . ?
O28 C83 N26 122.9(10) . . ?
O28 C83 N25 127.8(10) . . ?
N25 C83 N26 109.3(9) . . ?
N6 C52 H52 117.0 . . ?
N6 C52 C51 125.9(12) . . ?
C51 C52 H52 117.0 . . ?
O27 C81 N24 124.4(10) . . ?
O27 C81 N23 127.7(10) . . ?
N23 C81 N24 107.9(9) . . ?
N37 C80 N23 115.4(8) 7_678 . ?
N37 C80 H80A 108.4 7_678 . ?
N37 C80 H80B 108.4 7_678 . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
O10 C1 C2 115.0(9) . . ?
O11 C1 O10 123.0(9) . . ?
O11 C1 C2 121.9(10) . . ?
C3 C2 C1 119.7(9) . . ?
C7 C2 C1 120.9(9) . . ?
C7 C2 C3 119.4(9) . . ?
C61 N13 C60 122.1(11) . . ?
C61 N13 C77 111.0(12) . . ?
C60 N13 C77 124.2(13) . . ?
N34 C93 H93A 109.1 . . ?
N34 C93 H93B 109.1 . . ?
N35 C93 N34 112.7(8) . . ?
N35 C93 H93A 109.1 . . ?
N35 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(10) . . ?
C47 C46 H46 119.4 . . ?
N32 C96 C95 102.5(7) . . ?
N32 C96 H96 112.1 . . ?
C95 C96 H96 112.1 . . ?
N27 C96 N32 114.3(7) . . ?
N27 C96 C95 103.1(7) . . ?
N27 C96 H96 112.1 . . ?
C63 N15 C78 112.2(12) . . ?
C63 N15 C62 124.0(11) . . ?
C62 N15 C78 121.4(11) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(10) . . ?
C13 C12 H12 120.1 . . ?
C12 C11 C14 119.7(10) . . ?
C10 C11 C12 118.3(10) . . ?
C10 C11 C14 121.9(10) . . ?
N5 C49 H49 118.4 . . ?
N5 C49 C48 123.2(10) . . ?
C48 C49 H49 118.4 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(10) . . ?
C4 C3 H3 119.3 . . ?
C65 N17 C64 119.9(11) . . ?
C65 N17 C76 111.3(12) . . ?
C76 N17 C64 123.8(12) . . ?
C23 C24 C25 120.5(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N1 C8 C5 114.5(7) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C5 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N3 C31 H31 121.1 . . ?
N3 C31 C30 117.9(9) . . ?
C30 C31 H31 121.1 . . ?
C43 C38 C37 120.8(9) . . ?
C43 C38 C39 119.9(9) . . ?
C39 C38 C37 119.3(9) . . ?
N14 C61 N13 108.3(10) . . ?
O21 C61 N14 127.1(14) . . ?
O21 C61 N13 124.6(13) . . ?
N24 C99 H99 111.7 . . ?
N24 C99 C100 102.0(8) . . ?
N35 C99 N24 114.9(9) . . ?
N35 C99 H99 111.7 . . ?
N35 C99 C100 104.0(8) . . ?
C100 C99 H99 111.7 . . ?
C46 C47 C50 121.2(10) . . ?
C46 C47 C48 116.7(11) . . ?
C48 C47 C50 122.1(11) . . ?
C50 C51 H51 121.6 . . ?
C52 C51 C50 116.8(11) . . ?
C52 C51 H51 121.6 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(9) . . ?
C74 N19 C66 124.4(12) . . ?
C67 N19 C74 111.5(12) . . ?
C67 N19 C66 123.5(11) . . ?
N29 C87 N30 107.5(9) . . ?
O30 C87 N29 127.8(11) . . ?
O30 C87 N30 124.4(11) . . ?
C35 N4 C34 116.7(11) . . ?
C55 N8 C56 123.6(9) . . ?
C55 N8 C72 111.2(11) . . ?
C72 N8 C56 121.6(10) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
N5 C44 C41 107.4(8) . . ?
H44A C44 H44B 108.5 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 120.0 . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.6(9) . . ?
C2 C7 H7 119.7 . . ?
C31 C30 H30 118.6 . . ?
C31 C30 C29 122.8(10) . . ?
C29 C30 H30 118.6 . . ?
O29 C85 N28 125.1(9) . . ?
O29 C85 N27 125.7(9) . . ?
N27 C85 N28 109.0(8) . . ?
N30 C88 N36 113.8(9) 7_678 . ?
N30 C88 H88A 108.8 7_678 . ?
N30 C88 H88B 108.8 7_678 . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C36 C32 C29 121.9(10) . . ?
C36 C32 C33 117.4(10) . . ?
C33 C32 C29 120.6(10) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 C42 120.5(10) . . ?
C38 C43 H43 119.8 . . ?
C69 N21 C72 111.6(13) . . ?
C69 N21 C68 124.4(12) . . ?
C72 N21 C68 124.0(13) . . ?
C59 N12 C60 125.2(11) . 5_678 ?
C59 N12 C76 110.5(12) . 5_678 ?
C76 N12 C60 121.6(11) 5_678 5_678 ?
C28 C29 C32 120.9(9) . . ?
C30 C29 C28 117.6(9) . . ?
C30 C29 C32 121.4(10) . . ?
N23 C100 N36 114.2(9) . . ?
N23 C100 C99 104.1(8) . . ?
N23 C100 H100 111.9 . . ?
N36 C100 C99 102.0(8) . . ?
N36 C100 H100 111.9 . . ?
C99 C100 H100 111.9 . . ?
N35 C94 N36 107.4(9) . . ?
O33 C94 N35 126.4(10) . . ?
O33 C94 N36 126.2(10) . . ?
O20 C59 N11 127.8(13) . . ?
O20 C59 N12 121.5(13) . . ?
N11 C59 N12 110.7(12) . . ?
C63 N16 C77 111.9(11) . . ?
C63 N16 C64 118.0(10) . . ?
C64 N16 C77 122.2(12) . . ?
N6 C53 H53 119.7 . . ?
C54 C53 N6 120.7(11) . . ?
C54 C53 H53 119.7 . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 104.0(8) . . ?
N38 C101 N29 115.1(8) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 102.4(8) . . ?
C102 C101 H101 111.6 . . ?
O31 C90 N32 126.3(10) . . ?
O31 C90 N31 125.8(9) . . ?
N32 C90 N31 107.9(7) . . ?
N9 C56 N8 113.5(9) . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 113.0(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N3 C27 C28 119.7(9) . . ?
N3 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N33 C91 N32 113.1(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N1 C13 C12 120.5(10) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N3 C26 C23 113.7(8) . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C42 C41 C44 120.0(10) . . ?
C40 C41 C42 118.6(10) . . ?
C40 C41 C44 121.3(10) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
C50 C54 H54 119.7 . . ?
C53 C54 C50 120.7(11) . . ?
C53 C54 H54 119.7 . . ?
O18 C55 N7 125.9(13) . . ?
O18 C55 N8 125.9(12) . . ?
N8 C55 N7 108.2(10) . . ?
C15 C14 C11 119.8(12) . . ?
C18 C14 C11 121.4(11) . . ?
C18 C14 C15 118.7(12) . . ?
O19 C57 N9 124.1(12) . . ?
O19 C57 N10 128.8(12) . . ?
N10 C57 N9 107.0(11) . . ?
C67 N20 C73 113.7(12) . . ?
C67 N20 C68 122.5(11) . . ?
C68 N20 C73 123.2(12) . . ?
N37 C102 N30 114.5(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 111.8 . . ?
N30 C102 C101 102.1(8) . . ?
N30 C102 H102 111.8 . . ?
C101 C102 H102 111.8 . . ?
N1 C9 C10 120.3(11) . . ?
N1 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O32 C92 N33 125.0(10) . . ?
O32 C92 N34 125.9(10) . . ?
N33 C92 N34 109.1(9) . . ?
N7 C71 N22 115.5(11) . . ?
N7 C71 H71 111.3 . . ?
N7 C71 C72 102.9(10) . . ?
N22 C71 H71 111.3 . . ?
N22 C71 C72 103.9(11) . . ?
C72 C71 H71 111.3 . . ?
N13 C60 N12 113.7(10) . 5_678 ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
N12 C60 H60A 108.8 5_678 . ?
N12 C60 H60B 108.8 5_678 . ?
H60A C60 H60B 107.7 . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.2(12) . . ?
C35 C36 H36 121.4 . . ?
N9 C73 H73 110.6 . . ?
N9 C73 C74 103.0(10) . . ?
N20 C73 N9 117.4(11) . . ?
N20 C73 H73 110.6 . . ?
N20 C73 C74 103.9(10) . . ?
C74 C73 H73 110.6 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(11) . . ?
C34 C33 H33 120.3 . . ?
N13 C77 N16 113.6(10) . . ?
N13 C77 H77 111.3 . . ?
N13 C77 C78 105.4(12) . . ?
N16 C77 H77 111.3 . . ?
N16 C77 C78 103.7(10) . . ?
C78 C77 H77 111.3 . . ?
O25 C63 N15 123.5(14) . . ?
O25 C63 N16 128.8(14) . . ?
N16 C63 N15 107.5(10) . . ?
O24 C65 N18 126.9(14) . . ?
O24 C65 N17 125.4(14) . . ?
N18 C65 N17 107.6(12) . . ?
N24 C82 N25 113.3(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N14 C78 N15 114.4(11) . . ?
N14 C78 C77 102.4(10) . . ?
N14 C78 H78 112.0 . . ?
N15 C78 C77 103.4(10) . . ?
N15 C78 H78 112.0 . . ?
C77 C78 H78 112.0 . . ?
N4 C34 C33 123.3(12) . . ?
N4 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C16 N2 C17 116.2(12) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(10) . . ?
C40 C39 H39 120.4 . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.9(14) . . ?
C16 C15 H15 121.6 . . ?
C49 C48 C47 118.7(11) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
N22 C69 N21 107.7(12) . . ?
O22 C69 N22 127.9(15) . . ?
O22 C69 N21 124.3(14) . . ?
C41 C40 C39 122.1(11) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
N16 C64 N17 113.0(10) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
N10 C58 N11 114.5(10) . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
N10 C74 N19 114.5(11) . . ?
N10 C74 C73 103.7(10) . . ?
N10 C74 H74 111.8 . . ?
N19 C74 C73 102.5(11) . . ?
N19 C74 H74 111.8 . . ?
C73 C74 H74 111.8 . . ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
N22 C70 N14 114.1(10) . . ?
N22 C70 H70A 108.7 . . ?
N22 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N18 C66 N19 113.3(11) 5_678 . ?
N18 C66 H66A 108.9 5_678 . ?
N18 C66 H66B 108.9 5_678 . ?
N19 C66 H66A 108.9 . . ?
N19 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N18 C75 N11 115.5(10) . 5_678 ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 103.0(10) . . ?
N11 C75 H75 112.1 5_678 . ?
N11 C75 C76 101.2(11) 5_678 . ?
C76 C75 H75 112.1 . . ?
C14 C18 H18 120.3 . . ?
C14 C18 C17 119.4(15) . . ?
C17 C18 H18 120.3 . . ?
O23 C67 N19 124.1(14) . . ?
O23 C67 N20 127.7(14) . . ?
N20 C67 N19 108.2(12) . . ?
N4 C35 C36 125.9(13) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N7 C62 N15 116.7(10) . . ?
N7 C62 H62A 108.1 . . ?
N7 C62 H62B 108.1 . . ?
N15 C62 H62A 108.1 . . ?
N15 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
N17 C76 N12 114.2(11) . 5_678 ?
N17 C76 C75 103.9(10) . . ?
N17 C76 H76 111.3 . . ?
N12 C76 C75 104.2(10) 5_678 . ?
N12 C76 H76 111.3 5_678 . ?
C75 C76 H76 111.3 . . ?
N8 C72 C71 103.7(11) . . ?
N8 C72 H72 111.0 . . ?
N21 C72 N8 115.9(10) . . ?
N21 C72 C71 103.6(11) . . ?
N21 C72 H72 111.0 . . ?
C71 C72 H72 111.0 . . ?
N2 C17 C18 122.9(17) . . ?
N2 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
N21 C68 H68A 108.0 . . ?
N21 C68 H68B 108.0 . . ?
N20 C68 N21 117.1(10) . . ?
N20 C68 H68A 108.0 . . ?
N20 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
N2 C16 C15 125.8(15) . . ?
N2 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?
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 3.7211(5) . ?
U1 O7 2.271(6) . ?
U1 O8 2.342(6) . ?
U1 O10 2.406(6) . ?
U1 O12 2.447(6) . ?
U1 O1 1.779(6) . ?
U1 O2 1.774(6) . ?
U1 O16 2.469(7) . ?
U2 U3 3.7005(5) . ?
U2 O7 2.242(6) . ?
U2 O13 2.340(6) . ?
U2 O4 1.755(7) . ?
U2 O14 2.520(6) . ?
U2 O3 1.776(7) . ?
U2 O15 2.474(7) . ?
U2 O9 2.316(7) . ?
U2 C37 2.872(9) . ?
U3 O7 2.269(6) . ?
U3 O8 2.301(6) . ?
U3 O6 1.772(8) . ?
U3 O9 2.350(7) . ?
U3 O18 2.490(7) . ?
U3 O5 1.773(9) . ?
U3 O17 2.551(10) . ?
O10 C1 1.292(12) . ?
O12 C19 1.273(9) . ?
O13 C19 1.298(10) . ?
O14 C37 1.270(11) . ?
O16 H16A 0.8600 . ?
O16 H16B 0.8591 . ?
O15 C37 1.276(11) . ?
O18 C55 1.206(13) . ?
O29 C85 1.233(11) . ?
C19 C20 1.426(11) . ?
O11 C1 1.221(12) . ?
N3 C31 1.356(12) . ?
N3 C27 1.340(12) . ?
N3 C26 1.491(12) . ?
N26 C97 1.452(12) . ?
N26 C83 1.385(12) . ?
N26 C84 1.466(12) . ?
N29 C86 1.467(12) . ?
N29 C87 1.348(13) . ?
N29 C101 1.443(12) . ?
N28 C95 1.463(12) . ?
N28 C86 1.444(11) . ?
N28 C85 1.367(11) . ?
O19 C57 1.203(14) . ?
N38 C89 1.449(12) . ?
N38 C79 1.380(12) . ?
N38 C101 1.438(13) . ?
O26 C79 1.217(11) . ?
O28 C83 1.234(12) . ?
O32 C92 1.244(12) . ?
N33 C97 1.443(11) . ?
N33 C91 1.443(12) . ?
N33 C92 1.350(12) . ?
N34 C98 1.447(12) . ?
N34 C93 1.445(12) . ?
N34 C92 1.378(13) . ?
O31 C90 1.190(11) . ?
N1 C8 1.504(12) . ?
N1 C13 1.305(13) . ?
N1 C9 1.341(14) . ?
N5 C45 1.345(14) . ?
N5 C49 1.318(15) . ?
N5 C44 1.498(13) . ?
C5 C6 1.409(14) . ?
C5 C8 1.517(12) . ?
C5 C4 1.392(15) . ?
O27 C81 1.212(12) . ?
N32 C96 1.476(12) . ?
N32 C90 1.377(12) . ?
N32 C91 1.456(13) . ?
N24 C81 1.380(13) . ?
N24 C99 1.446(13) . ?
N24 C82 1.446(12) . ?
O17 H17A 0.8543 . ?
O17 H17B 0.8540 . ?
O23 C67 1.243(15) . ?
C23 C22 1.385(14) . ?
C23 C24 1.375(13) . ?
C23 C26 1.529(12) . ?
C95 H95 0.9800 . ?
C95 N31 1.437(11) . ?
C95 C96 1.534(13) . ?
N35 C93 1.443(13) . ?
N35 C99 1.445(13) . ?
N35 C94 1.373(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.378(12) . ?
N37 C79 1.369(12) . ?
N37 C80 1.427(12) 7_678 ?
N37 C102 1.425(13) . ?
N25 C98 1.472(12) . ?
N25 C83 1.319(13) . ?
N25 C82 1.451(12) . ?
O33 C94 1.212(13) . ?
O30 C87 1.216(12) . ?
N14 C61 1.354(16) . ?
N14 C78 1.442(15) . ?
N14 C70 1.433(19) . ?
O20 C59 1.244(15) . ?
N30 C87 1.383(14) . ?
N30 C88 1.436(14) 7_678 ?
N30 C102 1.462(13) . ?
O24 C65 1.201(15) . ?
N23 C81 1.358(13) . ?
N23 C80 1.433(12) . ?
N23 C100 1.424(13) . ?
N27 C96 1.441(11) . ?
N27 C85 1.352(12) . ?
N27 C84 1.442(12) . ?
C37 C38 1.520(13) . ?
O25 C63 1.202(14) . ?
N6 C52 1.283(15) . ?
N6 C53 1.373(16) . ?
N31 C89 1.437(12) . ?
N31 C90 1.399(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.393(12) . ?
C97 H97 0.9800 . ?
C97 C98 1.521(13) . ?
C20 C25 1.384(13) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N18 C65 1.365(17) . ?
N18 C66 1.417(18) 5_678 ?
N18 C75 1.440(16) . ?
O21 C61 1.233(13) . ?
N36 C88 1.449(13) . ?
N36 C100 1.460(14) . ?
N36 C94 1.381(13) . ?
N11 C59 1.307(16) . ?
N11 C58 1.449(17) . ?
N11 C75 1.479(15) 5_678 ?
N7 C55 1.358(15) . ?
N7 C71 1.440(14) . ?
N7 C62 1.437(18) . ?
N9 C56 1.449(16) . ?
N9 C57 1.402(15) . ?
N9 C73 1.424(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(13) . ?
C50 C47 1.476(16) . ?
C50 C51 1.420(15) . ?
C50 C54 1.387(15) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N10 C57 1.360(16) . ?
N10 C58 1.419(16) . ?
N10 C74 1.447(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(13) . ?
C98 H98 0.9800 . ?
C45 H45 0.9300 . ?
C45 C46 1.367(16) . ?
N22 C71 1.445(15) . ?
N22 C69 1.359(17) . ?
N22 C70 1.428(18) . ?
O22 C69 1.223(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.373(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C1 C2 1.499(13) . ?
C2 C3 1.396(14) . ?
C2 C7 1.365(13) . ?
N13 C61 1.372(17) . ?
N13 C60 1.414(18) . ?
N13 C77 1.418(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.391(16) . ?
C96 H96 0.9800 . ?
N15 C63 1.381(17) . ?
N15 C78 1.448(15) . ?
N15 C62 1.445(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(15) . ?
C12 C13 1.394(14) . ?
C11 C10 1.373(16) . ?
C11 C14 1.509(15) . ?
C49 H49 0.9300 . ?
C49 C48 1.356(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(14) . ?
C42 C41 1.378(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(14) . ?
N17 C65 1.397(17) . ?
N17 C64 1.481(18) . ?
N17 C76 1.450(16) . ?
C24 H24 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.359(14) . ?
C38 C43 1.364(14) . ?
C38 C39 1.375(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.565(14) . ?
C47 C48 1.413(15) . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.395(15) . ?
C28 C27 1.384(15) . ?
N19 C74 1.457(16) . ?
N19 C66 1.476(17) . ?
N19 C67 1.386(18) . ?
N4 C34 1.317(18) . ?
N4 C35 1.287(17) . ?
N8 C56 1.470(16) . ?
N8 C55 1.344(16) . ?
N8 C72 1.460(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.518(13) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.368(13) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C32 C29 1.494(13) . ?
C32 C36 1.363(16) . ?
C32 C33 1.404(14) . ?
C43 H43 0.9300 . ?
N21 C69 1.372(18) . ?
N21 C72 1.431(15) . ?
N21 C68 1.443(19) . ?
N12 C59 1.369(16) . ?
N12 C60 1.475(16) 5_678 ?
N12 C76 1.454(16) 5_678 ?
C100 H100 0.9800 . ?
N16 C77 1.459(15) . ?
N16 C63 1.352(17) . ?
N16 C64 1.447(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.368(16) . ?
C101 H101 0.9800 . ?
C101 C102 1.547(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C27 H27 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C13 H13 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C41 C40 1.364(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(16) . ?
C54 H54 0.9300 . ?
C14 C15 1.395(17) . ?
C14 C18 1.343(18) . ?
N20 C73 1.419(15) . ?
N20 C67 1.345(17) . ?
N20 C68 1.418(17) . ?
C102 H102 0.9800 . ?
C9 H9 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.51(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.425(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.56(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(16) . ?
C77 H77 0.9800 . ?
C77 C78 1.52(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C78 H78 0.9800 . ?
C34 H34 0.9300 . ?
N2 C17 1.32(2) . ?
N2 C16 1.31(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.365(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(18) . ?
C48 H48 0.9300 . ?
C40 H40 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C74 H74 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C75 H75 0.9800 . ?
C75 C76 1.557(19) . ?
C18 H18 0.9300 . ?
C18 C17 1.418(19) . ?
C35 H35 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C76 H76 0.9800 . ?
C72 H72 0.9800 . ?
C17 H17 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C16 H16 0.9300 . ?
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 4.9(16) . . . . ?
U1 O10 C1 C2 -178.3(6) . . . . ?
U1 O12 C19 O13 -33.8(13) . . . . ?
U1 O12 C19 C20 149.6(7) . . . . ?
U2 O13 C19 O12 -31.4(12) . . . . ?
U2 O13 C19 C20 145.3(7) . . . . ?
U2 O14 C37 O15 -3.6(9) . . . . ?
U2 O14 C37 C38 174.7(7) . . . . ?
U2 O15 C37 O14 3.7(9) . . . . ?
U2 O15 C37 C38 -174.7(7) . . . . ?
U3 O18 C55 N7 -90.4(13) . . . . ?
U3 O18 C55 N8 89.2(13) . . . . ?
O10 C1 C2 C3 -175.2(9) . . . . ?
O10 C1 C2 C7 5.6(14) . . . . ?
O12 C19 C20 C21 155.9(9) . . . . ?
O12 C19 C20 C25 -29.8(12) . . . . ?
O13 C19 C20 C21 -20.6(12) . . . . ?
O13 C19 C20 C25 153.6(8) . . . . ?
O14 C37 C38 C43 -1.6(14) . . . . ?
O14 C37 C38 C39 179.3(10) . . . . ?
O15 C37 C38 C43 176.7(10) . . . . ?
O15 C37 C38 C39 -2.4(14) . . . . ?
C19 C20 C25 C24 -172.5(9) . . . . ?
O11 C1 C2 C3 1.6(16) . . . . ?
O11 C1 C2 C7 -177.5(11) . . . . ?
N3 C31 C30 C29 3.0(17) . . . . ?
N26 C97 C98 N34 -121.6(8) . . . . ?
N26 C97 C98 N25 -3.5(9) . . . . ?
N29 C101 C102 N37 122.1(8) . . . . ?
N29 C101 C102 N30 2.6(9) . . . . ?
N28 C95 N31 C89 -78.7(12) . . . . ?
N28 C95 N31 C90 112.3(9) . . . . ?
N28 C95 C96 N32 -117.3(7) . . . . ?
N28 C95 C96 N27 1.6(9) . . . . ?
N38 C101 C102 N37 1.9(9) . . . . ?
N38 C101 C102 N30 -117.5(8) . . . . ?
N33 C97 C98 N34 -1.5(10) . . . . ?
N33 C97 C98 N25 116.6(8) . . . . ?
N5 C45 C46 C47 -1.5(17) . . . . ?
N5 C49 C48 C47 -2.2(17) . . . . ?
N5 C44 C41 C42 103.1(12) . . . . ?
N5 C44 C41 C40 -74.6(14) . . . . ?
C5 C6 C7 C2 -2.0(15) . . . . ?
N24 C99 C100 N23 -0.6(10) . . . . ?
N24 C99 C100 N36 -119.6(9) . . . . ?
C23 C22 C21 C20 -3.0(14) . . . . ?
C95 N28 C86 N29 -84.0(11) . . . . ?
C95 N28 C85 O29 -171.9(9) . . . . ?
C95 N28 C85 N27 3.7(10) . . . . ?
C95 N31 C89 N38 83.6(12) . . . . ?
C95 N31 C90 O31 176.6(10) . . . . ?
C95 N31 C90 N32 -1.4(11) . . . . ?
N35 C99 C100 N23 119.2(9) . . . . ?
N35 C99 C100 N36 0.2(10) . . . . ?
C22 C23 C24 C25 0.3(15) . . . . ?
C22 C23 C26 N3 -78.5(12) . . . . ?
C22 C21 C20 C19 174.9(8) . . . . ?
C22 C21 C20 C25 0.8(14) . . . . ?
C37 C38 C43 C42 179.1(10) . . . . ?
C37 C38 C39 C40 179.2(11) . . . . ?
N6 C52 C51 C50 -3.4(18) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N31 C95 C96 N32 3.5(9) . . . . ?
N31 C95 C96 N27 122.4(8) . . . . ?
C21 C20 C25 C24 1.8(14) . . . . ?
C97 N26 C83 O28 -174.7(9) . . . . ?
C97 N26 C83 N25 5.0(10) . . . . ?
C97 N26 C84 N27 -86.1(10) . . . . ?
C97 N33 C91 N32 78.9(11) . . . . ?
C97 N33 C92 O32 175.3(10) . . . . ?
C97 N33 C92 N34 -5.3(12) . . . . ?
C20 C25 C24 C23 -2.4(15) . . . . ?
C86 N29 C87 O30 5.4(15) . . . . ?
C86 N29 C87 N30 -168.8(8) . . . . ?
C86 N29 C101 N38 -81.9(10) . . . . ?
C86 N29 C101 C102 167.0(8) . . . . ?
C86 N28 C95 N31 79.4(11) . . . . ?
C86 N28 C95 C96 -165.9(8) . . . . ?
C86 N28 C85 O29 -8.9(15) . . . . ?
C86 N28 C85 N27 166.8(8) . . . . ?
N18 C75 C76 N17 0.7(12) . . . . ?
N18 C75 C76 N12 120.6(10) . . . 5_678 ?
N11 C75 C76 N17 -119.1(10) 5_678 . . . ?
N11 C75 C76 N12 0.8(12) 5_678 . . 5_678 ?
N7 C71 C72 N8 10.3(12) . . . . ?
N7 C71 C72 N21 131.7(10) . . . . ?
N9 C73 C74 N10 1.2(12) . . . . ?
N9 C73 C74 N19 120.6(10) . . . . ?
C50 C47 C48 C49 -177.0(10) . . . . ?
C89 N38 C79 O26 -13.1(15) . . . . ?
C89 N38 C79 N37 164.6(8) . . . . ?
C89 N38 C101 N29 84.0(11) . . . . ?
C89 N38 C101 C102 -164.0(8) . . . . ?
C89 N31 C90 O31 7.0(16) . . . . ?
C89 N31 C90 N32 -171.0(8) . . . . ?
C6 C5 C8 N1 80.7(12) . . . . ?
C6 C5 C4 C3 -0.3(15) . . . . ?
C98 N34 C93 N35 -81.5(12) . . . . ?
C98 N34 C92 O32 -176.4(11) . . . . ?
C98 N34 C92 N33 4.2(12) . . . . ?
C98 N25 C83 N26 -7.6(11) . . . . ?
C98 N25 C83 O28 172.1(9) . . . . ?
C98 N25 C82 N24 89.4(11) . . . . ?
C45 N5 C49 C48 0.4(16) . . . . ?
C45 N5 C44 C41 92.5(11) . . . . ?
C45 C46 C47 C50 178.8(10) . . . . ?
C45 C46 C47 C48 -0.3(16) . . . . ?
N22 C71 C72 N8 -110.5(10) . . . . ?
N22 C71 C72 N21 10.9(12) . . . . ?
C79 N38 C89 N31 116.7(9) . . . . ?
C79 N38 C101 N29 -115.8(9) . . . . ?
C79 N38 C101 C102 -3.8(10) . . . . ?
C79 N37 C102 N30 111.1(10) . . . . ?
C79 N37 C102 C101 0.4(10) . . . . ?
C83 N26 C97 N33 -113.9(8) . . . . ?
C83 N26 C97 C98 -0.6(9) . . . . ?
C83 N26 C84 N27 123.4(9) . . . . ?
C83 N25 C98 N34 117.9(9) . . . . ?
C83 N25 C98 C97 6.9(10) . . . . ?
C83 N25 C82 N24 -118.2(10) . . . . ?
C52 N6 C53 C54 -1.2(18) . . . . ?
C81 N24 C99 N35 -113.3(10) . . . . ?
C81 N24 C99 C100 -1.4(11) . . . . ?
C81 N24 C82 N25 111.5(11) . . . . ?
C81 N23 C80 N37 -116.2(11) . . . 7_678 ?
C81 N23 C100 N36 112.9(10) . . . . ?
C81 N23 C100 C99 2.5(12) . . . . ?
C80 N37 C79 N38 -172.5(8) 7_678 . . . ?
C80 N37 C79 O26 5.1(15) 7_678 . . . ?
C80 N37 C102 N30 -79.6(12) 7_678 . . . ?
C80 N37 C102 C101 169.8(9) 7_678 . . . ?
C80 N23 C81 O27 13.4(17) . . . . ?
C80 N23 C81 N24 -166.2(9) . . . . ?
C80 N23 C100 N36 -85.0(12) . . . . ?
C80 N23 C100 C99 164.6(9) . . . . ?
C1 C2 C3 C4 179.3(10) . . . . ?
C1 C2 C7 C6 -178.6(9) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
N13 C77 C78 N14 -7.9(11) . . . . ?
N13 C77 C78 N15 -127.1(10) . . . . ?
C93 N34 C98 N25 82.3(12) . . . . ?
C93 N34 C98 C97 -167.3(9) . . . . ?
C93 N34 C92 O32 -10.5(18) . . . . ?
C93 N34 C92 N33 170.1(9) . . . . ?
C93 N35 C99 N24 -86.1(12) . . . . ?
C93 N35 C99 C100 163.3(9) . . . . ?
C93 N35 C94 O33 15.5(18) . . . . ?
C93 N35 C94 N36 -165.9(9) . . . . ?
C46 C47 C48 C49 2.1(16) . . . . ?
C96 N32 C90 O31 -174.0(10) . . . . ?
C96 N32 C90 N31 4.0(11) . . . . ?
C96 N32 C91 N33 -85.7(10) . . . . ?
C96 C95 N31 C89 167.5(8) . . . . ?
C96 C95 N31 C90 -1.5(10) . . . . ?
C96 N27 C85 O29 173.0(9) . . . . ?
C96 N27 C85 N28 -2.6(11) . . . . ?
C96 N27 C84 N26 78.1(11) . . . . ?
C12 C11 C10 C9 2(2) . . . . ?
C12 C11 C14 C15 -158.1(11) . . . . ?
C12 C11 C14 C18 18.4(17) . . . . ?
C11 C12 C13 N1 -0.5(17) . . . . ?
C11 C10 C9 N1 -1(2) . . . . ?
C11 C14 C15 C16 174.6(11) . . . . ?
C11 C14 C18 C17 -174.0(12) . . . . ?
C49 N5 C45 C46 1.5(16) . . . . ?
C49 N5 C44 C41 -81.5(12) . . . . ?
C42 C41 C40 C39 -1(2) . . . . ?
C3 C2 C7 C6 2.2(15) . . . . ?
C24 C23 C22 C21 2.4(14) . . . . ?
C24 C23 C26 N3 104.6(11) . . . . ?
C8 N1 C13 C12 -174.3(9) . . . . ?
C8 N1 C9 C10 175.0(12) . . . . ?
C8 C5 C6 C7 177.8(9) . . . . ?
C8 C5 C4 C3 -177.1(9) . . . . ?
C31 N3 C27 C28 -2.5(16) . . . . ?
C31 N3 C26 C23 -53.0(13) . . . . ?
C31 C30 C29 C28 -4.4(17) . . . . ?
C31 C30 C29 C32 172.0(10) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C61 N14 C78 N15 120.9(12) . . . . ?
C61 N14 C78 C77 9.8(12) . . . . ?
C61 N14 C70 N22 -127.1(12) . . . . ?
C61 N13 C60 N12 116.4(13) . . . 5_678 ?
C61 N13 C77 N16 -108.9(13) . . . . ?
C61 N13 C77 C78 3.9(13) . . . . ?
C99 N24 C81 O27 -176.6(10) . . . . ?
C99 N24 C81 N23 3.0(12) . . . . ?
C99 N24 C82 N25 -83.1(12) . . . . ?
C99 N35 C93 N34 86.0(12) . . . . ?
C99 N35 C94 O33 176.1(11) . . . . ?
C99 N35 C94 N36 -5.3(13) . . . . ?
C47 C50 C51 C52 177.5(10) . . . . ?
C47 C50 C54 C53 -175.9(11) . . . . ?
C51 C50 C47 C46 -41.9(15) . . . . ?
C51 C50 C47 C48 137.1(11) . . . . ?
C51 C50 C54 C53 -0.1(18) . . . . ?
C87 N29 C86 N28 -109.4(10) . . . . ?
C87 N29 C101 N38 109.3(9) . . . . ?
C87 N29 C101 C102 -1.8(10) . . . . ?
C87 N30 C102 N37 -114.9(9) . . . . ?
C87 N30 C102 C101 -2.9(10) . . . . ?
C44 N5 C45 C46 -172.6(10) . . . . ?
C44 N5 C49 C48 174.3(10) . . . . ?
C44 C41 C40 C39 176.3(12) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C4 C5 C8 N1 -102.5(12) . . . . ?
C7 C2 C3 C4 -1.5(16) . . . . ?
C85 N28 C95 N31 -118.0(9) . . . . ?
C85 N28 C95 C96 -3.3(10) . . . . ?
C85 N28 C86 N29 115.3(10) . . . . ?
C85 N27 C96 N32 110.9(9) . . . . ?
C85 N27 C96 C95 0.5(10) . . . . ?
C85 N27 C84 N26 -114.9(9) . . . . ?
C88 N30 C87 N29 163.3(9) 7_678 . . . ?
C88 N30 C87 O30 -11.1(15) 7_678 . . . ?
C88 N30 C102 N37 84.0(11) 7_678 . . . ?
C88 N30 C102 C101 -164.0(9) 7_678 . . . ?
C88 N36 C100 N23 82.0(12) . . . . ?
C88 N36 C100 C99 -166.4(9) . . . . ?
C88 N36 C94 N35 168.4(10) . . . . ?
C88 N36 C94 O33 -13.0(19) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C43 C42 C41 C44 -178.0(11) . . . . ?
C43 C42 C41 C40 -0.3(18) . . . . ?
C43 C38 C39 C40 0.1(18) . . . . ?
C29 C28 C27 N3 1.0(17) . . . . ?
C29 C32 C36 C35 -175.1(11) . . . . ?
C29 C32 C33 C34 176.6(11) . . . . ?
C100 N23 C81 O27 176.2(11) . . . . ?
C100 N23 C81 N24 -3.4(12) . . . . ?
C100 N23 C80 N37 83.0(13) . . . 7_678 ?
C100 N36 C88 N30 -82.0(14) . . . 7_678 ?
C100 N36 C94 N35 5.4(13) . . . . ?
C100 N36 C94 O33 -175.9(11) . . . . ?
C94 N35 C93 N34 -115.3(11) . . . . ?
C94 N35 C99 N24 113.7(10) . . . . ?
C94 N35 C99 C100 3.1(12) . . . . ?
C94 N36 C88 N30 116.5(12) . . . 7_678 ?
C94 N36 C100 N23 -115.1(10) . . . . ?
C94 N36 C100 C99 -3.4(12) . . . . ?
C59 N11 C58 N10 -109.7(14) . . . . ?
N16 C77 C78 N14 111.7(10) . . . . ?
N16 C77 C78 N15 -7.5(12) . . . . ?
C53 N6 C52 C51 3.1(19) . . . . ?
C101 N29 C86 N28 82.8(11) . . . . ?
C101 N29 C87 O30 174.2(10) . . . . ?
C101 N29 C87 N30 0.1(11) . . . . ?
C101 N38 C89 N31 -84.6(11) . . . . ?
C101 N38 C79 O26 -173.5(9) . . . . ?
C101 N38 C79 N37 4.1(11) . . . . ?
C90 N32 C96 C95 -4.7(10) . . . . ?
C90 N32 C96 N27 -115.4(9) . . . . ?
C90 N32 C91 N33 120.2(9) . . . . ?
C90 N31 C89 N38 -108.5(10) . . . . ?
C56 N9 C57 O19 12.7(19) . . . . ?
C56 N9 C57 N10 -164.1(11) . . . . ?
C56 N9 C73 N20 -85.5(15) . . . . ?
C56 N9 C73 C74 161.1(11) . . . . ?
C56 N8 C55 O18 -13.4(17) . . . . ?
C56 N8 C55 N7 166.3(10) . . . . ?
C56 N8 C72 N21 76.5(16) . . . . ?
C56 N8 C72 C71 -170.7(10) . . . . ?
C84 N26 C97 N33 92.3(10) . . . . ?
C84 N26 C97 C98 -154.3(8) . . . . ?
C84 N26 C83 O28 -21.4(14) . . . . ?
C84 N26 C83 N25 158.2(8) . . . . ?
C84 N27 C96 N32 -81.0(11) . . . . ?
C84 N27 C96 C95 168.6(8) . . . . ?
C84 N27 C85 O29 4.8(15) . . . . ?
C84 N27 C85 N28 -170.8(8) . . . . ?
C27 N3 C31 C30 0.6(16) . . . . ?
C27 N3 C26 C23 132.8(10) . . . . ?
C27 C28 C29 C30 2.3(17) . . . . ?
C27 C28 C29 C32 -174.1(10) . . . . ?
C91 N33 C97 N26 -84.5(10) . . . . ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 O32 17.8(17) . . . . ?
C91 N33 C92 N34 -162.8(9) . . . . ?
C91 N32 C96 C95 -160.6(8) . . . . ?
C91 N32 C96 N27 88.6(10) . . . . ?
C91 N32 C90 O31 -17.4(15) . . . . ?
C91 N32 C90 N31 160.5(8) . . . . ?
C13 N1 C8 C5 -54.1(14) . . . . ?
C13 N1 C9 C10 -2(2) . . . . ?
C13 C12 C11 C10 -1.8(17) . . . . ?
C13 C12 C11 C14 174.0(10) . . . . ?
C26 N3 C31 C30 -173.3(10) . . . . ?
C26 N3 C27 C28 171.4(10) . . . . ?
C26 C23 C22 C21 -174.5(9) . . . . ?
C26 C23 C24 C25 177.1(9) . . . . ?
C41 C42 C43 C38 1.9(18) . . . . ?
C10 C11 C14 C15 17.5(17) . . . . ?
C10 C11 C14 C18 -166.0(13) . . . . ?
C54 C50 C47 C46 133.8(12) . . . . ?
C54 C50 C47 C48 -47.2(16) . . . . ?
C54 C50 C51 C52 1.7(16) . . . . ?
C55 N7 C71 N22 105.6(13) . . . . ?
C55 N7 C71 C72 -6.8(13) . . . . ?
C55 N7 C62 N15 -109.3(13) . . . . ?
C55 N8 C56 N9 122.5(11) . . . . ?
C55 N8 C72 N21 -124.0(13) . . . . ?
C55 N8 C72 C71 -11.2(13) . . . . ?
C14 C11 C10 C9 -173.3(12) . . . . ?
C14 C15 C16 N2 2(2) . . . . ?
C14 C18 C17 N2 -3(2) . . . . ?
C57 N9 C56 N8 -114.0(12) . . . . ?
C57 N9 C73 N20 115.7(13) . . . . ?
C57 N9 C73 C74 2.3(13) . . . . ?
C57 N10 C58 N11 108.8(13) . . . . ?
C57 N10 C74 N19 -115.2(13) . . . . ?
C57 N10 C74 C73 -4.4(13) . . . . ?
N20 C73 C74 N10 -121.8(10) . . . . ?
N20 C73 C74 N19 -2.4(12) . . . . ?
C102 N37 C79 N38 -2.7(11) . . . . ?
C102 N37 C79 O26 175.0(10) . . . . ?
C102 N30 C87 N29 1.9(11) . . . . ?
C102 N30 C87 O30 -172.5(9) . . . . ?
C9 N1 C8 C5 129.2(11) . . . . ?
C9 N1 C13 C12 2.2(17) . . . . ?
C92 N33 C97 N26 117.6(9) . . . . ?
C92 N33 C97 C98 4.2(10) . . . . ?
C92 N33 C91 N32 -125.8(10) . . . . ?
C92 N34 C98 N25 -111.9(10) . . . . ?
C92 N34 C98 C97 -1.5(11) . . . . ?
C92 N34 C93 N35 114.4(11) . . . . ?
C71 N7 C55 O18 179.8(10) . . . . ?
C71 N7 C55 N8 0.0(13) . . . . ?
C71 N7 C62 N15 73.0(16) . . . . ?
C71 N22 C69 O22 -178.7(12) . . . . ?
C71 N22 C69 N21 -2.0(13) . . . . ?
C71 N22 C70 N14 -85.3(15) . . . . ?
C60 N13 C61 N14 164.2(10) . . . . ?
C60 N13 C61 O21 -18.0(18) . . . . ?
C60 N13 C77 N16 89.5(14) . . . . ?
C60 N13 C77 C78 -157.7(11) . . . . ?
C60 N12 C59 O20 -14(2) 5_678 . . . ?
C60 N12 C59 N11 164.1(12) 5_678 . . . ?
C36 C32 C29 C28 -160.3(12) . . . . ?
C36 C32 C29 C30 23.5(16) . . . . ?
C36 C32 C33 C34 0.2(18) . . . . ?
C73 N9 C56 N8 88.9(14) . . . . ?
C73 N9 C57 O19 171.7(12) . . . . ?
C73 N9 C57 N10 -5.1(14) . . . . ?
C73 N20 C67 O23 -176.2(11) . . . . ?
C73 N20 C67 N19 3.5(14) . . . . ?
C73 N20 C68 N21 -76.6(17) . . . . ?
C33 C32 C29 C28 23.5(16) . . . . ?
C33 C32 C29 C30 -152.8(11) . . . . ?
C33 C32 C36 C35 1.3(19) . . . . ?
C77 N13 C61 N14 2.2(13) . . . . ?
C77 N13 C61 O21 -180.0(11) . . . . ?
C77 N13 C60 N12 -84.0(15) . . . 5_678 ?
C77 N16 C63 O25 173.3(14) . . . . ?
C77 N16 C63 N15 -11.0(15) . . . . ?
C77 N16 C64 N17 79.7(16) . . . . ?
C63 N15 C78 N14 -109.0(14) . . . . ?
C63 N15 C78 C77 1.6(13) . . . . ?
C63 N15 C62 N7 116.6(14) . . . . ?
C63 N16 C77 N13 125.4(13) . . . . ?
C63 N16 C77 C78 11.6(14) . . . . ?
C63 N16 C64 N17 -133.8(12) . . . . ?
C65 N18 C75 N11 114.3(13) . . . 5_678 ?
C65 N18 C75 C76 5.0(14) . . . . ?
C65 N17 C64 N16 126.6(13) . . . . ?
C65 N17 C76 N12 -118.8(12) . . . 5_678 ?
C65 N17 C76 C75 -5.9(13) . . . . ?
C82 N24 C81 O27 -9.9(16) . . . . ?
C82 N24 C81 N23 169.7(9) . . . . ?
C82 N24 C99 N35 79.9(12) . . . . ?
C82 N24 C99 C100 -168.3(9) . . . . ?
C82 N25 C98 N34 -87.2(10) . . . . ?
C82 N25 C98 C97 161.8(8) . . . . ?
C82 N25 C83 N26 -161.7(8) . . . . ?
C82 N25 C83 O28 18.0(16) . . . . ?
C78 N14 C61 O21 174.3(11) . . . . ?
C78 N14 C61 N13 -7.9(13) . . . . ?
C78 N14 C70 N22 77.5(16) . . . . ?
C78 N15 C63 O25 -178.4(13) . . . . ?
C78 N15 C63 N16 5.6(15) . . . . ?
C78 N15 C62 N7 -82.5(15) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C39 C38 C43 C42 -1.8(17) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C69 N22 C71 N7 -117.7(13) . . . . ?
C69 N22 C71 C72 -5.9(13) . . . . ?
C69 N22 C70 N14 122.8(13) . . . . ?
C69 N21 C72 N8 99.8(14) . . . . ?
C69 N21 C72 C71 -13.1(13) . . . . ?
C69 N21 C68 N20 -97.3(15) . . . . ?
C64 N17 C65 O24 -19(2) . . . . ?
C64 N17 C65 N18 164.9(12) . . . . ?
C64 N17 C76 N12 86.5(15) . . . 5_678 ?
C64 N17 C76 C75 -160.6(12) . . . . ?
C64 N16 C77 N13 -86.2(16) . . . . ?
C64 N16 C77 C78 160.0(11) . . . . ?
C64 N16 C63 O25 24(2) . . . . ?
C64 N16 C63 N15 -160.7(11) . . . . ?
C58 N11 C59 O20 3(2) . . . . ?
C58 N11 C59 N12 -175.5(10) . . . . ?
C58 N10 C57 O19 -9(2) . . . . ?
C58 N10 C57 N9 167.9(11) . . . . ?
C58 N10 C74 N19 83.4(16) . . . . ?
C58 N10 C74 C73 -165.8(11) . . . . ?
C74 N10 C57 O19 -170.7(12) . . . . ?
C74 N10 C57 N9 5.9(14) . . . . ?
C74 N10 C58 N11 -91.3(14) . . . . ?
C74 N19 C66 N18 80.9(16) . . . 5_678 ?
C74 N19 C67 O23 174.6(11) . . . . ?
C74 N19 C67 N20 -5.1(14) . . . . ?
C70 N14 C61 O21 16.2(19) . . . . ?
C70 N14 C61 N13 -166.0(11) . . . . ?
C70 N14 C78 N15 -81.9(15) . . . . ?
C70 N14 C78 C77 166.9(11) . . . . ?
C70 N22 C71 N7 88.2(15) . . . . ?
C70 N22 C71 C72 -159.9(11) . . . . ?
C70 N22 C69 O22 -24(2) . . . . ?
C70 N22 C69 N21 152.7(11) . . . . ?
C66 N18 C65 O24 17(2) 5_678 . . . ?
C66 N18 C65 N17 -166.4(11) 5_678 . . . ?
C66 N18 C75 N11 -87.5(15) 5_678 . . 5_678 ?
C66 N18 C75 C76 163.2(11) 5_678 . . . ?
C66 N19 C74 N10 -72.1(16) . . . . ?
C66 N19 C74 C73 176.3(11) . . . . ?
C66 N19 C67 O23 2.7(19) . . . . ?
C66 N19 C67 N20 -177.0(11) . . . . ?
C75 N18 C65 O24 174.7(13) . . . . ?
C75 N18 C65 N17 -8.8(15) . . . . ?
C75 N11 C59 O20 175.0(11) 5_678 . . . ?
C75 N11 C59 N12 -3.4(14) 5_678 . . . ?
C75 N11 C58 N10 78.9(14) 5_678 . . . ?
C18 C14 C15 C16 -2.0(18) . . . . ?
C67 N19 C74 N10 116.1(13) . . . . ?
C67 N19 C74 C73 4.6(13) . . . . ?
C67 N19 C66 N18 -108.3(14) . . . 5_678 ?
C67 N20 C73 N9 -113.5(13) . . . . ?
C67 N20 C73 C74 -0.6(13) . . . . ?
C67 N20 C68 N21 112.8(14) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C62 N7 C55 O18 1.7(17) . . . . ?
C62 N7 C55 N8 -178.0(10) . . . . ?
C62 N7 C71 N22 -76.5(15) . . . . ?
C62 N7 C71 C72 171.1(11) . . . . ?
C62 N15 C63 O25 -16(2) . . . . ?
C62 N15 C63 N16 168.1(12) . . . . ?
C62 N15 C78 N14 88.1(14) . . . . ?
C62 N15 C78 C77 -161.4(11) . . . . ?
C76 N17 C65 O24 -174.4(12) . . . . ?
C76 N17 C65 N18 9.2(14) . . . . ?
C76 N17 C64 N16 -80.8(17) . . . . ?
C76 N12 C59 O20 -175.8(11) 5_678 . . . ?
C76 N12 C59 N11 2.7(14) 5_678 . . . ?
C72 N8 C56 N9 -80.6(13) . . . . ?
C72 N8 C55 O18 -172.4(10) . . . . ?
C72 N8 C55 N7 7.3(12) . . . . ?
C72 N21 C69 N22 9.8(13) . . . . ?
C72 N21 C69 O22 -173.3(11) . . . . ?
C72 N21 C68 N20 85.3(16) . . . . ?
C17 N2 C16 C15 -2(2) . . . . ?
C68 N21 C69 N22 -167.9(11) . . . . ?
C68 N21 C69 O22 9.0(19) . . . . ?
C68 N21 C72 N8 -82.5(16) . . . . ?
C68 N21 C72 C71 164.7(11) . . . . ?
C68 N20 C73 N9 75.2(16) . . . . ?
C68 N20 C73 C74 -171.8(11) . . . . ?
C68 N20 C67 O23 -5(2) . . . . ?
C68 N20 C67 N19 174.8(11) . . . . ?
C16 N2 C17 C18 2(2) . . . . ?
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 -0.839 0.250 1072.5 260.6 ?
2 0.000 -0.713 0.750 1072.5 260.2 ?
3 0.188 0.333 0.187 54.4 25.1 ?
4 0.188 0.667 0.687 54.4 28.7 ?
5 0.500 -0.206 0.750 1072.5 260.2 ?
6 0.500 0.119 0.250 1072.5 260.6 ?
7 0.312 0.167 0.813 54.4 27.0 ?
8 0.312 0.833 0.313 54.4 23.4 ?
9 0.688 0.167 0.687 54.4 28.7 ?
10 0.688 0.833 0.187 54.4 25.1 ?
11 0.812 0.333 0.313 54.4 23.4 ?
12 0.812 0.667 0.813 54.4 27.0 ?
