#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569148.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_1569148
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             2022-08-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.907(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.254(3)
_cell_length_b                   17.1723(12)
_cell_length_c                   36.173(2)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.58
_cell_volume                     24961(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 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            127803
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.351
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.972
_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 0.0850 before and 0.0706 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    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.609
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28285
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0726P)²+494.6112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19027
_reflns_number_total             28285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_280K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569148
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O16(H16A,H16B)
3.b Rotating group:
 O17(H17A,H17B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C96(H96), C98(H98), C101(H101), C99(H99), C100(H100),
 C78(H78), C77(H77), C71(H71), C102(H102), C74(H74), C72(H72), C73(H73),
 C75(H75), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C93(H93A,H93B), C89(H89A,H89B), C56(H56A,H56B), C84(H84A,
 H84B), C26(H26A,H26B), C44(H44A,H44B), C82(H82A,H82B), C8(H8A,H8B), C64(H64A,
 H64B), C66(H66A,H66B), C60(H60A,H60B), C91(H91A,H91B), C88(H88A,H88B),
 C70(H70A,H70B), C62(H62A,H62B), C58(H58A,H58B), C68(H68A,H68B), C80(H80A,H80B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C46(H46), C28(H28), C7(H7), C12(H12), C6(H6),
 C27(H27), C13(H13), C42(H42), C30(H30), C4(H4), C31(H31), C24(H24), C49(H49),
 C10(H10), C43(H43), C45(H45), C52(H52), C51(H51), C53(H53), C54(H54), C39(H39),
  C48(H48), C3(H3), C18(H18), C9(H9), C35(H35), C36(H36), C15(H15), C17(H17),
 C40(H40), C33(H33), C34(H34), 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 0.33024(2) -0.36120(2) 0.34309(2) 0.02609(8) Uani 1 1 d . . . . .
U2 U 0.34323(2) -0.56636(2) 0.29144(2) 0.02693(9) Uani 1 1 d . . . . .
U3 U 0.40867(2) -0.41802(2) 0.36094(2) 0.04127(11) Uani 1 1 d . . . . .
O22 O 0.5808(2) -0.1612(5) 0.4821(4) 0.071(3) Uani 1 1 d . . . . .
O7 O 0.35625(15) -0.4560(3) 0.3324(2) 0.0351(15) Uani 1 1 d . . . . .
O8 O 0.38749(15) -0.3344(4) 0.3867(2) 0.0388(16) Uani 1 1 d . . . . .
O13 O 0.29362(16) -0.5621(4) 0.2838(2) 0.0396(16) Uani 1 1 d . . . . .
O12 O 0.28226(15) -0.4384(4) 0.2829(2) 0.0358(15) Uani 1 1 d . . . . .
O3 O 0.36078(17) -0.6286(4) 0.3400(2) 0.0429(17) Uani 1 1 d . . . . .
O14 O 0.31259(16) -0.6836(4) 0.2412(2) 0.0385(16) Uani 1 1 d . . . . .
O10 O 0.34123(16) -0.2461(4) 0.3880(2) 0.0360(15) Uani 1 1 d . . . . .
O2 O 0.32498(17) -0.3043(3) 0.2979(2) 0.0364(15) Uani 1 1 d . . . . .
O9 O 0.39618(17) -0.5315(4) 0.3172(3) 0.051(2) Uani 1 1 d . . . . .
O4 O 0.32328(17) -0.5102(4) 0.2411(2) 0.0420(16) Uani 1 1 d . . . . .
O1 O 0.33266(17) -0.4151(4) 0.3869(2) 0.0374(15) Uani 1 1 d . . . . .
O15 O 0.35905(17) -0.6504(4) 0.2521(2) 0.0421(17) Uani 1 1 d . . . . .
O6 O 0.39365(18) -0.3608(5) 0.3111(3) 0.0512(19) Uani 1 1 d . . . . .
O16 O 0.27682(17) -0.3038(5) 0.3186(2) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.277763 -0.293630 0.342367 0.077 Uiso 1 1 d R U . . .
H16B H 0.261543 -0.337900 0.304017 0.077 Uiso 1 1 d R U . . .
O18 O 0.45123(17) -0.3142(4) 0.4039(3) 0.054(2) Uani 1 1 d . . . . .
O11 O 0.3855(2) -0.2787(4) 0.4575(3) 0.063(2) Uani 1 1 d . . . . .
O5 O 0.42760(19) -0.4734(4) 0.4122(3) 0.060(2) Uani 1 1 d . . . . .
O26 O 0.22442(19) -0.0453(4) 0.5618(3) 0.0484(18) Uani 1 1 d . . . . .
N35 N 0.1165(2) 0.1037(5) 0.3505(3) 0.040(2) Uani 1 1 d . . . . .
N29 N 0.16220(19) 0.1467(4) 0.5602(3) 0.0346(18) Uani 1 1 d . . . . .
O29 O 0.19916(17) 0.3489(4) 0.6034(3) 0.0427(17) Uani 1 1 d . . . . .
N34 N 0.3654(2) 0.3424(5) 0.6921(3) 0.042(2) Uani 1 1 d . . . . .
N33 N 0.3319(2) 0.2720(4) 0.7001(3) 0.0340(18) Uani 1 1 d . . . . .
C19 C 0.27177(19) -0.5075(4) 0.2719(3) 0.0190(15) Uani 1 1 d . U . . .
C95 C 0.2336(2) 0.1738(5) 0.6645(3) 0.032(2) Uani 1 1 d . . . . .
H95 H 0.227722 0.156755 0.684696 0.039 Uiso 1 1 calc R U . . .
N26 N 0.2935(2) 0.3795(4) 0.6738(3) 0.0346(17) Uani 1 1 d . . . . .
N27 N 0.25004(18) 0.3002(4) 0.6643(3) 0.0319(17) Uani 1 1 d . . . . .
N3 N 0.11329(19) -0.5902(5) 0.1334(3) 0.0370(19) Uani 1 1 d . . . . .
O19 O 0.41888(19) -0.1483(5) 0.3128(3) 0.058(2) Uani 1 1 d . . . . .
N38 N 0.1998(2) 0.0358(4) 0.5843(3) 0.0342(17) Uani 1 1 d . . . . .
O30 O 0.1326(2) 0.2336(4) 0.5002(3) 0.055(2) Uani 1 1 d . . . . .
O31 O 0.29086(19) 0.0716(4) 0.6581(3) 0.0461(17) Uani 1 1 d . . . . .
O17 O 0.4604(3) -0.4539(6) 0.3648(4) 0.105(4) Uani 1 1 d . . . . .
H17A H 0.473641 -0.415217 0.375387 0.157 Uiso 1 1 d R U . . .
H17B H 0.454405 -0.459849 0.337436 0.157 Uiso 1 1 d R U . . .
N5 N 0.3174(2) -0.9368(5) 0.0881(3) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.2722(2) -0.7574(6) -0.1154(3) 0.053(2) Uani 1 1 d . . . . .
O23 O 0.5599(2) -0.0457(6) 0.3872(3) 0.066(2) Uani 1 1 d . . . . .
N37 N 0.1686(2) -0.0114(5) 0.5133(3) 0.0379(19) Uani 1 1 d . . . . .
N10 N 0.4481(2) -0.0765(6) 0.2943(4) 0.053(2) Uani 1 1 d . . . . .
N28 N 0.20709(19) 0.2197(4) 0.6262(3) 0.0334(17) Uani 1 1 d . . . . .
N11 N 0.4296(2) 0.0550(6) 0.2881(4) 0.058(3) Uani 1 1 d . . . . .
N12 N 0.4222(2) 0.1577(6) 0.3179(4) 0.064(3) Uani 1 1 d . . . . .
O28 O 0.26945(18) 0.4788(4) 0.6202(3) 0.0484(18) Uani 1 1 d . . . . .
N32 N 0.2875(2) 0.1896(4) 0.6853(3) 0.0339(17) Uani 1 1 d . . . . .
N17 N 0.4803(3) 0.1959(7) 0.3564(4) 0.065(3) Uani 1 1 d . . . . .
N13 N 0.4215(2) 0.2409(6) 0.3706(4) 0.068(3) Uani 1 1 d . . . . .
N15 N 0.4815(3) 0.3322(6) 0.4676(4) 0.067(3) Uani 1 1 d . . . . .
O32 O 0.3662(2) 0.2074(4) 0.6881(3) 0.055(2) Uani 1 1 d . . . . .
N23 N 0.1518(2) -0.0238(5) 0.4355(3) 0.042(2) Uani 1 1 d . . . . .
O20 O 0.38952(19) 0.0519(5) 0.2999(3) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.2249(4) 0.2117(8) 0.5488(6) 0.085(4) Uani 1 1 d . . . . .
O33 O 0.1050(2) 0.2099(5) 0.3784(3) 0.060(2) Uani 1 1 d . . . . .
N14 N 0.4274(2) 0.2757(6) 0.4344(4) 0.061(3) Uani 1 1 d . . . . .
N25 N 0.3252(2) 0.4487(5) 0.6622(3) 0.0401(19) Uani 1 1 d . . . . .
N1 N 0.3376(2) 0.0894(4) 0.5064(3) 0.0372(19) Uani 1 1 d . . . . .
O27 O 0.1983(2) -0.0641(5) 0.4417(3) 0.058(2) Uani 1 1 d . . . . .
C97 C 0.3269(2) 0.3513(5) 0.7082(3) 0.0304(19) Uani 1 1 d . . . . .
H97 H 0.333246 0.357539 0.739497 0.036 Uiso 1 1 calc R U . . .
N24 N 0.1538(2) -0.0066(5) 0.3762(3) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.3347(2) -0.6964(5) 0.2351(3) 0.032(2) Uani 1 1 d . . . . .
O24 O 0.5332(2) 0.1483(6) 0.3912(3) 0.069(2) Uani 1 1 d . . . . .
C96 C 0.2638(2) 0.2287(5) 0.6903(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.272786 0.235480 0.722771 0.038 Uiso 1 1 calc R U . . .
C86 C 0.1717(2) 0.1994(6) 0.5973(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.166468 0.175653 0.616563 0.046 Uiso 1 1 calc R U . . .
H86B H 0.158653 0.246655 0.584264 0.046 Uiso 1 1 calc R U . . .
O21 O 0.3907(2) 0.1755(5) 0.3891(4) 0.080(3) Uani 1 1 d . . . . .
N9 N 0.4683(2) -0.1903(6) 0.3298(4) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.1932(2) -0.6192(5) 0.1996(3) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.185031 -0.664315 0.181845 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1725(2) -0.5749(5) 0.2045(3) 0.031(2) Uani 1 1 d . . . . .
N16 N 0.4787(2) 0.2796(6) 0.4098(4) 0.055(3) Uani 1 1 d . . . . .
N36 N 0.1152(2) 0.0871(5) 0.4106(3) 0.044(2) Uani 1 1 d . . . . .
N18 N 0.4877(3) 0.0949(6) 0.3250(4) 0.058(3) Uani 1 1 d . . . . .
N4 N -0.0238(3) -0.5109(8) -0.0956(3) 0.071(3) Uani 1 1 d . . . . .
N30 N 0.1333(2) 0.1025(5) 0.4888(3) 0.044(2) Uani 1 1 d . . . . .
N31 N 0.2440(2) 0.1087(4) 0.6507(3) 0.0348(18) Uani 1 1 d . . . . .
C2 C 0.3623(2) -0.1531(6) 0.4473(3) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.2379(2) -0.5290(5) 0.2467(3) 0.0275(18) Uani 1 1 d . . . . .
C79 C 0.2006(3) -0.0109(5) 0.5539(3) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.2260(2) -0.5971(5) 0.2210(3) 0.0312(19) Uani 1 1 d . . . . .
H21 H 0.239915 -0.627824 0.218062 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2170(2) -0.4828(6) 0.2506(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.224556 -0.435798 0.266575 0.043 Uiso 1 1 calc R U . . .
C98 C 0.3491(2) 0.3994(5) 0.7017(3) 0.034(2) Uani 1 1 d . . . . .
H98 H 0.365109 0.430381 0.729191 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2940(3) 0.4403(5) 0.6492(3) 0.037(2) Uani 1 1 d . . . . .
C93 C 0.3929(2) 0.3600(7) 0.6919(3) 0.042(2) Uani 1 1 d . . . . .
H93A H 0.404908 0.312215 0.696615 0.050 Uiso 1 1 calc R U . . .
H93B H 0.407923 0.394443 0.717594 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2977(3) -0.8667(6) 0.0071(4) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.2951(3) 0.1261(6) 0.5278(4) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.3310(3) -0.8812(7) 0.0421(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.346953 -0.866677 0.038148 0.056 Uiso 1 1 calc R U . . .
O25 O 0.5300(2) 0.2996(6) 0.4787(4) 0.081(3) Uani 1 1 d . . . . .
C38 C 0.3332(2) -0.7678(6) 0.2090(3) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.0682(3) -0.6378(6) 0.0608(4) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.054531 -0.678947 0.042346 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2708(3) 0.1527(7) 0.5361(4) 0.054(3) Uani 1 1 d . . . . .
C101 C 0.1671(3) 0.0632(6) 0.5664(3) 0.039(2) Uani 1 1 d . . . . .
H101 H 0.159758 0.042561 0.584232 0.047 Uiso 1 1 calc R U . . .
C89 C 0.2267(3) 0.0356(6) 0.6335(3) 0.038(2) Uani 1 1 d . . . . .
H89A H 0.217771 0.022284 0.650087 0.046 Uiso 1 1 calc R U . . .
H89B H 0.242529 -0.004616 0.639839 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2879(3) -0.8276(6) -0.0358(4) 0.039(2) Uani 1 1 d . . . . .
C81 C 0.1711(3) -0.0347(6) 0.4206(4) 0.041(2) Uani 1 1 d . . . . .
C99 C 0.1206(3) 0.0215(6) 0.3585(4) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.102983 -0.008029 0.331389 0.053 Uiso 1 1 calc R U . . .
C90 C 0.2758(3) 0.1190(5) 0.6637(3) 0.036(2) Uani 1 1 d . . . . .
C87 C 0.1428(2) 0.1693(6) 0.5155(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.3375(2) -0.1020(5) 0.4184(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.320635 -0.117780 0.388348 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2844(3) 0.0899(6) 0.4872(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.261949 0.077350 0.466024 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3364(2) -0.0265(6) 0.4321(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.319704 0.008166 0.411352 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0936(3) -0.6498(6) 0.1068(4) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.097257 -0.699273 0.119493 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3060(3) 0.0719(6) 0.4774(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.298185 0.046967 0.449781 0.053 Uiso 1 1 calc R U . . .
C94 C 0.1109(3) 0.1424(7) 0.3791(4) 0.045(3) Uani 1 1 d . . . . .
C42 C 0.3067(3) -0.8857(6) 0.1689(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.289307 -0.921212 0.156749 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0850(3) -0.5065(6) 0.0696(4) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.083180 -0.457900 0.056945 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3867(3) -0.0568(6) 0.5086(4) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.403300 -0.042652 0.539044 0.052 Uiso 1 1 calc R U . . .
C56 C 0.4655(3) -0.2691(7) 0.3401(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.469518 -0.303929 0.322785 0.064 Uiso 1 1 calc R U . . .
H56B H 0.442955 -0.278031 0.329846 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1095(3) -0.5187(6) 0.1155(4) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.123494 -0.478152 0.134148 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1844(2) -0.5076(7) 0.2304(3) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.170711 -0.478577 0.234509 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2853(3) -0.9244(6) 0.0549(5) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.269813 -0.939030 0.059725 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4794(3) -0.3134(6) 0.4154(5) 0.054(3) Uani 1 1 d . . . . .
C10 C 0.3289(3) 0.1406(8) 0.5589(4) 0.063(4) Uani 1 1 d . . . . .
H10 H 0.337417 0.162633 0.587543 0.075 Uiso 1 1 calc R U . . .
C100 C 0.1203(3) 0.0089(6) 0.4005(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.102146 -0.025942 0.392777 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0336(2) -0.5471(6) -0.0071(3) 0.039(2) Uani 1 1 d . . . . .
C43 C 0.3081(3) -0.8211(6) 0.1929(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.292257 -0.813820 0.198078 0.053 Uiso 1 1 calc R U . . .
C45 C 0.3409(3) -0.9168(7) 0.0829(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.363253 -0.926703 0.106128 0.057 Uiso 1 1 calc R U . . .
C52 C 0.2955(3) -0.7305(7) -0.0751(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.306205 -0.685490 -0.074163 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5628(3) -0.2207(8) 0.4658(5) 0.063(4) Uani 1 1 d . . . . .
C84 C 0.2679(2) 0.3729(5) 0.6804(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.278002 0.378508 0.713093 0.045 Uiso 1 1 calc R U . . .
H84B H 0.252140 0.415312 0.664219 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1375(2) -0.6035(7) 0.1842(4) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.138315 -0.658733 0.190442 0.054 Uiso 1 1 calc R U . . .
H26B H 0.129563 -0.576844 0.199607 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3061(3) -0.7619(6) -0.0338(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.324080 -0.741600 -0.005792 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3292(3) -0.9665(6) 0.1351(4) 0.050(3) Uani 1 1 d . . . . .
H44A H 0.350718 -0.991379 0.150601 0.060 Uiso 1 1 calc R U . . .
H44B H 0.313528 -1.004396 0.131779 0.060 Uiso 1 1 calc R U . . .
C53 C 0.2542(3) -0.8187(8) -0.1184(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.236547 -0.837062 -0.147307 0.069 Uiso 1 1 calc R U . . .
C54 C 0.2619(3) -0.8545(7) -0.0791(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.249464 -0.897056 -0.081584 0.062 Uiso 1 1 calc R U . . .
C82 C 0.3362(3) 0.5196(6) 0.6528(4) 0.045(3) Uani 1 1 d . . . . .
H82A H 0.318167 0.557192 0.638103 0.053 Uiso 1 1 calc R U . . .
H82B H 0.354684 0.541693 0.681889 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3618(3) 0.0771(5) 0.4948(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.356612 0.113902 0.470945 0.049 Uiso 1 1 calc R U . . .
H8B H 0.384162 0.088309 0.522032 0.049 Uiso 1 1 calc R U . . .
C85 C 0.2173(2) 0.2945(5) 0.6285(3) 0.032(2) Uani 1 1 d . . . . .
C78 C 0.4466(3) 0.3331(6) 0.4300(5) 0.063(4) Uani 1 1 d . . . . .
H78 H 0.437141 0.385451 0.424721 0.076 Uiso 1 1 calc R U . . .
C61 C 0.4106(3) 0.2257(7) 0.3967(5) 0.059(3) Uani 1 1 d . . . . .
C39 C 0.3569(3) -0.7784(7) 0.2029(4) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.373701 -0.741720 0.213926 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2745(3) -0.8913(7) 0.0143(4) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.251865 -0.884761 -0.008776 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3869(3) -0.1292(6) 0.4926(3) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.404016 -0.163571 0.512639 0.047 Uiso 1 1 calc R U . . .
C63 C 0.5001(3) 0.3046(7) 0.4540(5) 0.062(3) Uani 1 1 d . . . . .
C64 C 0.4908(3) 0.2705(9) 0.3821(5) 0.083(5) Uani 1 1 d . . . . .
H64A H 0.514907 0.273294 0.402281 0.099 Uiso 1 1 calc R U . . .
H64B H 0.482540 0.313286 0.360276 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2395(4) 0.1249(8) 0.5120(6) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.232726 0.084885 0.490750 0.089 Uiso 1 1 calc R U . . .
C65 C 0.5042(3) 0.1464(8) 0.3605(5) 0.063(4) Uani 1 1 d . . . . .
C77 C 0.4445(3) 0.3041(7) 0.3887(5) 0.060(3) Uani 1 1 d . . . . .
H77 H 0.437168 0.345148 0.365688 0.073 Uiso 1 1 calc R U . . .
C66 C 0.5047(3) 0.0460(8) 0.3138(5) 0.069(4) Uani 1 1 d . . . . .
H66A H 0.527620 0.063303 0.331033 0.083 Uiso 1 1 calc R U . . .
H66B H 0.494599 0.052025 0.281139 0.083 Uiso 1 1 calc R U . . .
C71 C 0.5364(3) -0.3352(7) 0.4589(5) 0.057(3) Uani 1 1 d . . . . .
H71 H 0.547897 -0.385322 0.466386 0.068 Uiso 1 1 calc R U . . .
C41 C 0.3316(3) -0.8972(6) 0.1630(4) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.3499(3) 0.1223(8) 0.5475(4) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.372557 0.132710 0.568186 0.069 Uiso 1 1 calc R U . . .
C92 C 0.3554(3) 0.2677(6) 0.6927(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.4037(3) 0.2133(8) 0.3252(5) 0.072(4) Uani 1 1 d . . . . .
H60A H 0.397269 0.257194 0.304561 0.087 Uiso 1 1 calc R U . . .
H60B H 0.383434 0.188491 0.316990 0.087 Uiso 1 1 calc R U . . .
C102 C 0.1457(3) 0.0303(5) 0.5163(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.127518 -0.002919 0.510026 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3231(2) 0.2061(6) 0.7152(3) 0.038(2) Uani 1 1 d . . . . .
H91A H 0.330106 0.215773 0.746293 0.046 Uiso 1 1 calc R U . . .
H91B H 0.334958 0.160699 0.716218 0.046 Uiso 1 1 calc R U . . .
C74 C 0.4767(3) -0.0898(8) 0.2942(4) 0.056(3) Uani 1 1 d . . . . .
H74 H 0.470225 -0.091382 0.262633 0.067 Uiso 1 1 calc R U . . .
C72 C 0.5238(3) -0.3071(8) 0.4114(6) 0.068(4) Uani 1 1 d . . . . .
H72 H 0.525662 -0.348020 0.394243 0.082 Uiso 1 1 calc R U . . .
C59 C 0.4121(3) 0.0837(8) 0.3014(4) 0.055(3) Uani 1 1 d . . . . .
C88 C 0.1057(3) 0.1036(8) 0.4404(3) 0.048(3) Uani 1 1 d . . . . .
H88A H 0.095238 0.154447 0.432626 0.058 Uiso 1 1 calc R U . . .
H88B H 0.089400 0.065447 0.434724 0.058 Uiso 1 1 calc R U . . .
C73 C 0.4901(3) -0.1687(8) 0.3185(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 0.489618 -0.207281 0.298207 0.074 Uiso 1 1 calc R U . . .
C57 C 0.4424(3) -0.1388(7) 0.3125(4) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.0033(3) -0.4693(9) -0.0744(5) 0.070(4) Uani 1 1 d . . . . .
H35 H 0.002853 -0.425743 -0.090066 0.084 Uiso 1 1 calc R U . . .
C70 C 0.4160(3) 0.2849(8) 0.4618(6) 0.082(5) Uani 1 1 d . . . . .
H70A H 0.398217 0.247930 0.451384 0.099 Uiso 1 1 calc R U . . .
H70B H 0.406827 0.336792 0.456889 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0329(3) -0.4832(8) -0.0309(4) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.051290 -0.450967 -0.018435 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2801(4) 0.2102(9) 0.5691(5) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.301553 0.230416 0.587604 0.085 Uiso 1 1 calc R U . . .
C67 C 0.5321(3) -0.0752(9) 0.3588(4) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.2174(5) 0.1558(10) 0.5190(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.195871 0.135883 0.501531 0.114 Uiso 1 1 calc R U . . .
C40 C 0.3561(3) -0.8439(7) 0.1800(4) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.372670 -0.851418 0.176263 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4955(3) 0.3770(8) 0.5096(5) 0.077(5) Uani 1 1 d . . . . .
H62A H 0.518735 0.387044 0.523614 0.092 Uiso 1 1 calc R U . . .
H62B H 0.484212 0.426895 0.501128 0.092 Uiso 1 1 calc R U . . .
C75 C 0.4528(3) 0.1119(8) 0.2911(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.447375 0.123598 0.260719 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0046(3) -0.5919(7) -0.0285(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.003802 -0.634485 -0.013364 0.061 Uiso 1 1 calc R U . . .
C76 C 0.4478(3) 0.1835(8) 0.3125(5) 0.063(4) Uani 1 1 d . . . . .
H76 H 0.440426 0.229256 0.292367 0.076 Uiso 1 1 calc R U . . .
C58 C 0.4228(3) -0.0199(8) 0.2660(4) 0.063(4) Uani 1 1 d . . . . .
H58A H 0.401747 -0.039094 0.258089 0.075 Uiso 1 1 calc R U . . .
H58B H 0.420368 -0.013597 0.237543 0.075 Uiso 1 1 calc R U . . .
C68 C 0.5478(3) -0.2083(9) 0.3865(6) 0.074(4) Uani 1 1 d . . . . .
H68A H 0.569730 -0.185310 0.402623 0.089 Uiso 1 1 calc R U . . .
H68B H 0.546253 -0.249706 0.367093 0.089 Uiso 1 1 calc R U . . .
C34 C -0.0228(3) -0.5722(9) -0.0725(4) 0.067(4) Uani 1 1 d . . . . .
H34 H -0.041524 -0.603760 -0.086603 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3612(3) -0.0045(5) 0.4783(3) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.3635(2) -0.2318(6) 0.4310(4) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.0630(2) -0.5636(6) 0.0418(3) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.4890(2) -0.2886(6) 0.3898(4) 0.051(2) Uani 1 1 d . . . . .
N7 N 0.5067(2) -0.3415(6) 0.4563(4) 0.053(3) Uani 1 1 d . . . . .
N19 N 0.5044(3) -0.0367(7) 0.3234(4) 0.061(3) Uani 1 1 d . . . . .
N21 N 0.5449(2) -0.2424(7) 0.4204(5) 0.072(3) Uani 1 1 d . . . . .
N22 N 0.5587(2) -0.2738(6) 0.4897(4) 0.060(3) Uani 1 1 d . . . . .
N20 N 0.5239(3) -0.1510(7) 0.3578(4) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.2554(5) 0.2359(9) 0.5730(6) 0.080(5) Uani 1 1 d . . . . .
H16 H 0.261457 0.273970 0.595019 0.096 Uiso 1 1 calc R U . . .
C80 C 0.1596(3) -0.0620(6) 0.4759(4) 0.044(2) Uani 1 1 d . . . . .
H80A H 0.177866 -0.097733 0.486710 0.053 Uiso 1 1 calc R U . . .
H80B H 0.140499 -0.092627 0.467427 0.053 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 34.94(15) . . ?
O7 U1 O8 69.8(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O16 147.2(2) . . ?
O8 U1 U3 36.20(16) . . ?
O8 U1 O12 148.9(2) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 142.3(2) . . ?
O12 U1 U3 112.74(15) . . ?
O12 U1 O16 67.7(2) . . ?
O10 U1 U3 107.98(16) . . ?
O10 U1 O12 138.6(2) . . ?
O10 U1 O16 71.0(2) . . ?
O2 U1 U3 82.0(2) . . ?
O2 U1 O7 91.2(3) . . ?
O2 U1 O8 87.5(3) . . ?
O2 U1 O12 87.5(3) . . ?
O2 U1 O10 90.9(3) . . ?
O2 U1 O16 85.5(3) . . ?
O1 U1 U3 102.2(2) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O8 95.9(3) . . ?
O1 U1 O12 90.8(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O2 175.8(3) . . ?
O1 U1 O16 90.3(3) . . ?
O16 U1 U3 167.5(2) . . ?
O7 U2 U3 35.28(15) . . ?
O7 U2 O13 85.4(2) . . ?
O7 U2 O14 163.3(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 O15 143.7(2) . . ?
O7 U2 C37 169.3(2) . . ?
O13 U2 U3 120.55(17) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 104.2(2) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.6(3) . . ?
O3 U2 O13 89.9(3) . . ?
O3 U2 O14 87.6(3) . . ?
O3 U2 O9 89.4(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 C37 90.4(3) . . ?
O14 U2 U3 161.34(14) . . ?
O14 U2 C37 26.2(2) . . ?
O9 U2 U3 37.68(17) . . ?
O9 U2 O13 158.2(2) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O15 72.1(2) . . ?
O9 U2 C37 97.7(2) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O7 88.9(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O9 94.5(3) . . ?
O4 U2 O15 84.4(3) . . ?
O4 U2 C37 86.7(3) . . ?
O15 U2 U3 109.35(16) . . ?
O15 U2 O14 52.2(2) . . ?
O15 U2 C37 26.0(2) . . ?
C37 U2 U3 135.21(18) . . ?
U2 U3 U1 69.271(10) . . ?
O7 U3 U1 34.73(14) . . ?
O7 U3 U2 34.84(15) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.8(2) . . ?
O7 U3 O18 144.8(2) . . ?
O7 U3 O17 143.9(2) . . ?
O8 U3 U1 37.27(15) . . ?
O8 U3 U2 105.49(15) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O17 145.3(2) . . ?
O9 U3 U1 105.92(16) . . ?
O9 U3 U2 36.99(16) . . ?
O9 U3 O18 143.0(2) . . ?
O9 U3 O17 72.1(2) . . ?
O6 U3 U1 85.3(2) . . ?
O6 U3 U2 91.7(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.7(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O18 85.4(3) . . ?
O6 U3 O17 89.3(4) . . ?
O18 U3 U1 110.15(16) . . ?
O18 U3 U2 177.0(2) . . ?
O18 U3 O17 71.2(2) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.3(2) . . ?
O5 U3 O7 93.9(3) . . ?
O5 U3 O8 90.0(3) . . ?
O5 U3 O9 91.0(3) . . ?
O5 U3 O6 174.4(4) . . ?
O5 U3 O18 90.6(3) . . ?
O5 U3 O17 85.7(4) . . ?
O17 U3 U1 174.3(3) . . ?
O17 U3 U2 109.06(19) . . ?
U1 O7 U3 110.3(2) . . ?
U2 O7 U1 138.6(3) . . ?
U2 O7 U3 109.9(2) . . ?
U3 O8 U1 106.5(2) . . ?
C19 O13 U2 133.5(5) . . ?
C19 O12 U1 142.3(6) . . ?
C37 O14 U2 92.6(5) . . ?
C1 O10 U1 131.0(6) . . ?
U2 O9 U3 105.3(3) . . ?
C37 O15 U2 95.2(5) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.5 . . ?
C55 O18 U3 127.8(6) . . ?
C99 N35 C93 123.7(9) . 7_556 ?
C94 N35 C93 119.9(9) . 7_556 ?
C94 N35 C99 112.8(8) . . ?
C86 N29 C101 123.1(8) . . ?
C87 N29 C86 122.1(8) . . ?
C87 N29 C101 113.8(8) . . ?
C93 N34 C98 123.5(9) . . ?
C92 N34 C98 111.2(8) . . ?
C92 N34 C93 124.2(9) . . ?
C92 N33 C97 111.5(8) . . ?
C92 N33 C91 122.3(8) . . ?
C91 N33 C97 122.4(7) . . ?
O13 C19 C20 118.3(7) . . ?
O12 C19 O13 117.5(7) . . ?
O12 C19 C20 124.1(7) . . ?
N28 C95 H95 111.2 . . ?
N28 C95 C96 104.5(7) . . ?
C96 C95 H95 111.2 . . ?
N31 C95 H95 111.2 . . ?
N31 C95 N28 113.9(8) . . ?
N31 C95 C96 104.6(8) . . ?
C97 N26 C84 121.3(8) . . ?
C83 N26 C97 110.3(8) . . ?
C83 N26 C84 121.7(8) . . ?
C84 N27 C96 122.4(8) . . ?
C85 N27 C96 113.1(7) . . ?
C85 N27 C84 123.5(8) . . ?
C27 N3 C31 121.3(9) . . ?
C27 N3 C26 118.0(8) . . ?
C31 N3 C26 120.5(9) . . ?
C79 N38 C101 114.0(8) . . ?
C79 N38 C89 121.4(8) . . ?
C101 N38 C89 121.7(8) . . ?
U3 O17 H17A 109.2 . . ?
U3 O17 H17B 108.9 . . ?
H17A O17 H17B 104.5 . . ?
C49 N5 C45 121.4(10) . . ?
C49 N5 C44 121.0(10) . . ?
C45 N5 C44 117.3(10) . . ?
C52 N6 C53 118.8(10) . . ?
C79 N37 C102 113.5(8) . . ?
C79 N37 C80 120.9(8) . . ?
C102 N37 C80 124.7(9) . . ?
C57 N10 C74 111.6(10) . . ?
C57 N10 C58 121.3(10) . . ?
C58 N10 C74 124.0(11) . . ?
C95 N28 C86 125.2(8) . . ?
C85 N28 C95 111.0(8) . . ?
C85 N28 C86 121.2(8) . . ?
C59 N11 C75 113.3(12) . . ?
C59 N11 C58 122.8(11) . . ?
C58 N11 C75 123.2(11) . . ?
C60 N12 C76 121.7(11) . . ?
C59 N12 C60 125.3(11) . . ?
C59 N12 C76 110.1(11) . . ?
C90 N32 C96 111.9(8) . . ?
C90 N32 C91 120.7(8) . . ?
C91 N32 C96 122.9(8) . . ?
C65 N17 C64 119.8(11) . . ?
C65 N17 C76 110.8(11) . . ?
C76 N17 C64 123.6(12) . . ?
C61 N13 C77 112.0(12) . . ?
C61 N13 C60 120.3(11) . . ?
C60 N13 C77 124.7(13) . . ?
C78 N15 C62 122.0(11) . . ?
C63 N15 C78 111.9(12) . . ?
C63 N15 C62 123.5(11) . . ?
C81 N23 C100 112.3(8) . . ?
C81 N23 C80 120.9(9) . . ?
C100 N23 C80 124.5(9) . . ?
C16 N2 C17 115.3(13) . . ?
C61 N14 C78 111.5(12) . . ?
C61 N14 C70 119.4(11) . . ?
C70 N14 C78 124.9(11) . . ?
C83 N25 C98 112.2(8) . . ?
C83 N25 C82 122.2(8) . . ?
C82 N25 C98 120.5(9) . . ?
C13 N1 C8 122.3(9) . . ?
C13 N1 C9 120.8(9) . . ?
C9 N1 C8 116.9(9) . . ?
N33 C97 N26 113.2(8) . . ?
N33 C97 H97 111.2 . . ?
N33 C97 C98 104.5(7) . . ?
N26 C97 H97 111.2 . . ?
N26 C97 C98 105.3(7) . . ?
C98 C97 H97 111.2 . . ?
C81 N24 C99 112.7(8) . . ?
C81 N24 C82 123.1(9) . 7_556 ?
C82 N24 C99 122.8(9) 7_556 . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 C38 121.6(8) . . ?
O15 C37 U2 58.8(5) . . ?
O15 C37 O14 119.9(8) . . ?
O15 C37 C38 118.4(8) . . ?
C38 C37 U2 174.8(7) . . ?
C95 C96 H96 112.1 . . ?
N27 C96 C95 102.4(7) . . ?
N27 C96 N32 114.4(7) . . ?
N27 C96 H96 112.1 . . ?
N32 C96 C95 102.9(7) . . ?
N32 C96 H96 112.1 . . ?
N29 C86 N28 113.4(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C73 N9 C56 122.1(10) . . ?
C57 N9 C56 120.9(9) . . ?
C57 N9 C73 112.3(11) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.7(8) . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C26 120.1(9) . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 C26 119.9(9) . . ?
C63 N16 C64 118.6(10) . . ?
C63 N16 C77 112.2(11) . . ?
C64 N16 C77 121.2(11) . . ?
C94 N36 C100 112.7(8) . . ?
C94 N36 C88 121.2(9) . . ?
C88 N36 C100 123.8(9) . . ?
C65 N18 C66 121.7(12) . . ?
C65 N18 C75 114.4(12) . . ?
C66 N18 C75 120.5(11) . . ?
C35 N4 C34 115.5(11) . . ?
C87 N30 C102 113.4(8) . . ?
C87 N30 C88 121.0(9) . . ?
C88 N30 C102 122.7(9) . . ?
C89 N31 C95 124.9(8) . . ?
C90 N31 C95 111.8(8) . . ?
C90 N31 C89 122.3(8) . . ?
C7 C2 C3 118.1(9) . . ?
C7 C2 C1 121.1(9) . . ?
C3 C2 C1 120.8(9) . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 C25 120.2(8) . . ?
C25 C20 C19 118.5(8) . . ?
O26 C79 N38 126.6(10) . . ?
O26 C79 N37 127.3(9) . . ?
N38 C79 N37 106.0(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C20 C25 H25 120.3 . . ?
C20 C25 C24 119.5(9) . . ?
C24 C25 H25 120.3 . . ?
N34 C98 N25 114.2(8) . . ?
N34 C98 C97 104.1(8) . . ?
N34 C98 H98 111.8 . . ?
N25 C98 C97 102.7(7) . . ?
N25 C98 H98 111.8 . . ?
C97 C98 H98 111.8 . . ?
O28 C83 N26 124.1(10) . . ?
O28 C83 N25 127.0(10) . . ?
N25 C83 N26 108.9(9) . . ?
N35 C93 H93A 108.9 7_556 . ?
N35 C93 H93B 108.9 7_556 . ?
N34 C93 N35 113.4(8) . 7_556 ?
N34 C93 H93A 108.9 . . ?
N34 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C46 C47 C50 120.0(9) . . ?
C46 C47 C48 117.2(10) . . ?
C48 C47 C50 122.8(10) . . ?
C12 C11 C14 120.6(11) . . ?
C12 C11 C10 117.3(10) . . ?
C10 C11 C14 122.1(11) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.2(10) . . ?
C45 C46 H46 119.4 . . ?
C43 C38 C37 119.4(9) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 C43 121.1(9) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(9) . . ?
C29 C28 H28 120.2 . . ?
C18 C14 C11 122.7(12) . . ?
C18 C14 C15 117.5(12) . . ?
C15 C14 C11 119.7(12) . . ?
N29 C101 H101 111.4 . . ?
N29 C101 C102 104.2(7) . . ?
N38 C101 N29 115.8(8) . . ?
N38 C101 H101 111.4 . . ?
N38 C101 C102 102.0(8) . . ?
C102 C101 H101 111.4 . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N31 C89 N38 113.9(8) . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C51 C50 C47 120.4(10) . . ?
C54 C50 C47 121.9(9) . . ?
C54 C50 C51 117.6(10) . . ?
O27 C81 N23 127.4(10) . . ?
O27 C81 N24 124.8(10) . . ?
N24 C81 N23 107.8(9) . . ?
N35 C99 N24 113.7(9) . . ?
N35 C99 H99 112.0 . . ?
N35 C99 C100 104.6(8) . . ?
N24 C99 H99 112.0 . . ?
N24 C99 C100 101.8(8) . . ?
C100 C99 H99 112.0 . . ?
O31 C90 N32 126.6(10) . . ?
O31 C90 N31 124.8(9) . . ?
N32 C90 N31 108.6(8) . . ?
N29 C87 N30 107.2(8) . . ?
O30 C87 N29 128.0(11) . . ?
O30 C87 N30 124.5(10) . . ?
C2 C7 H7 118.8 . . ?
C2 C7 C6 122.4(9) . . ?
C6 C7 H7 118.8 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C7 C6 H6 120.9 . . ?
C7 C6 C5 118.3(9) . . ?
C5 C6 H6 120.9 . . ?
N3 C27 C28 120.1(9) . . ?
N3 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N1 C13 C12 120.9(10) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N35 C94 N36 106.4(9) . . ?
O33 C94 N35 127.2(10) . . ?
O33 C94 N36 126.3(10) . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(10) . . ?
C41 C42 H42 120.3 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.8(10) . . ?
C29 C30 H30 119.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N9 C56 N8 113.4(9) . . ?
H56A C56 H56B 107.7 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
N3 C31 C30 119.2(10) . . ?
N3 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C23 C24 C25 120.2(10) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N5 C49 H49 119.0 . . ?
N5 C49 C48 122.0(10) . . ?
C48 C49 H49 119.0 . . ?
O18 C55 N8 126.4(12) . . ?
O18 C55 N7 124.9(13) . . ?
N8 C55 N7 108.6(10) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(10) . . ?
C9 C10 H10 120.1 . . ?
N23 C100 N36 114.4(9) . . ?
N23 C100 C99 105.4(8) . . ?
N23 C100 H100 111.2 . . ?
N36 C100 C99 103.1(8) . . ?
N36 C100 H100 111.2 . . ?
C99 C100 H100 111.2 . . ?
C36 C32 C33 117.4(10) . . ?
C36 C32 C29 121.6(10) . . ?
C33 C32 C29 120.7(10) . . ?
C38 C43 C42 119.4(10) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N5 C45 C46 118.6(11) . . ?
N5 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
N6 C52 H52 116.9 . . ?
N6 C52 C51 126.1(11) . . ?
C51 C52 H52 116.9 . . ?
O22 C69 N21 123.7(14) . . ?
O22 C69 N22 126.3(14) . . ?
N22 C69 N21 110.0(12) . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.5(7) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N3 C26 C23 113.1(8) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C50 C51 H51 121.9 . . ?
C52 C51 C50 116.2(11) . . ?
C52 C51 H51 121.9 . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
N5 C44 C41 107.6(8) . . ?
H44A C44 H44B 108.5 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
N6 C53 H53 119.8 . . ?
N6 C53 C54 120.5(11) . . ?
C54 C53 H53 119.8 . . ?
C50 C54 H54 119.7 . . ?
C53 C54 C50 120.6(11) . . ?
C53 C54 H54 119.7 . . ?
N25 C82 H82A 109.0 . . ?
N25 C82 H82B 109.0 . . ?
N24 C82 N25 113.0(8) 7_556 . ?
N24 C82 H82A 109.0 7_556 . ?
N24 C82 H82B 109.0 7_556 . ?
H82A C82 H82B 107.8 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.0(7) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
O29 C85 N27 125.7(9) . . ?
O29 C85 N28 125.4(9) . . ?
N27 C85 N28 108.8(8) . . ?
N15 C78 N14 113.9(11) . . ?
N15 C78 H78 111.7 . . ?
N15 C78 C77 104.5(10) . . ?
N14 C78 H78 111.7 . . ?
N14 C78 C77 103.0(10) . . ?
C77 C78 H78 111.7 . . ?
N13 C61 N14 107.4(11) . . ?
O21 C61 N13 126.2(13) . . ?
O21 C61 N14 126.4(15) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(10) . . ?
C40 C39 H39 120.1 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(11) . . ?
C49 C48 H48 120.2 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.8 . . ?
N16 C63 N15 107.5(10) . . ?
O25 C63 N15 124.7(14) . . ?
O25 C63 N16 127.6(14) . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.6(10) . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C14 C18 H18 120.0 . . ?
C14 C18 C17 120.0(15) . . ?
C17 C18 H18 120.0 . . ?
O24 C65 N17 125.1(14) . . ?
O24 C65 N18 127.6(15) . . ?
N18 C65 N17 107.2(11) . . ?
N13 C77 N16 113.2(10) . . ?
N13 C77 C78 105.3(12) . . ?
N13 C77 H77 111.8 . . ?
N16 C77 C78 102.5(10) . . ?
N16 C77 H77 111.8 . . ?
C78 C77 H77 111.8 . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N18 C66 N19 114.2(10) . . ?
H66A C66 H66B 107.6 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
C72 C71 H71 111.7 . . ?
N7 C71 H71 111.7 . . ?
N7 C71 C72 103.8(10) . . ?
N7 C71 N22 113.4(10) . . ?
N22 C71 H71 111.7 . . ?
N22 C71 C72 104.1(10) . . ?
C42 C41 C44 119.2(10) . . ?
C40 C41 C42 119.2(9) . . ?
C40 C41 C44 121.5(10) . . ?
N1 C9 C10 120.1(11) . . ?
N1 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N33 C92 N34 108.6(9) . . ?
O32 C92 N34 125.9(10) . . ?
O32 C92 N33 125.5(10) . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
N13 C60 N12 113.9(10) . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N37 C102 N30 114.1(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 112.1 . . ?
N30 C102 C101 101.4(7) . . ?
N30 C102 H102 112.1 . . ?
C101 C102 H102 112.1 . . ?
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 . . ?
N10 C74 H74 111.6 . . ?
N10 C74 C73 103.2(10) . . ?
C73 C74 H74 111.6 . . ?
N19 C74 N10 114.4(10) . . ?
N19 C74 H74 111.6 . . ?
N19 C74 C73 103.8(10) . . ?
C71 C72 H72 111.0 . . ?
N8 C72 C71 103.2(11) . . ?
N8 C72 H72 111.0 . . ?
N21 C72 C71 104.1(12) . . ?
N21 C72 H72 111.0 . . ?
N21 C72 N8 116.0(10) . . ?
N11 C59 N12 110.6(12) . . ?
O20 C59 N11 127.9(13) . . ?
O20 C59 N12 121.5(13) . . ?
N36 C88 H88A 108.9 . . ?
N36 C88 H88B 108.9 . . ?
N30 C88 N36 113.5(8) . . ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
N9 C73 C74 104.4(10) . . ?
N9 C73 H73 111.2 . . ?
N9 C73 N20 115.1(11) . . ?
C74 C73 H73 111.2 . . ?
N20 C73 C74 103.2(10) . . ?
N20 C73 H73 111.2 . . ?
O19 C57 N10 126.8(12) . . ?
O19 C57 N9 125.2(12) . . ?
N10 C57 N9 108.0(10) . . ?
N4 C35 H35 116.5 . . ?
N4 C35 C36 127.0(13) . . ?
C36 C35 H35 116.5 . . ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
N14 C70 N22 114.1(10) . 5_656 ?
H70A C70 H70B 107.6 . . ?
N22 C70 H70A 108.7 5_656 . ?
N22 C70 H70B 108.7 5_656 . ?
C32 C36 C35 116.9(11) . . ?
C32 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C14 C15 H15 121.7 . . ?
C14 C15 C16 116.6(15) . . ?
C16 C15 H15 121.7 . . ?
O23 C67 N19 125.6(14) . . ?
O23 C67 N20 125.9(13) . . ?
N20 C67 N19 108.5(11) . . ?
N2 C17 C18 124.2(17) . . ?
N2 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(11) . . ?
C41 C40 H40 119.5 . . ?
N15 C62 H62A 108.3 . . ?
N15 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 115.8(11) 5_656 . ?
N7 C62 H62A 108.3 5_656 . ?
N7 C62 H62B 108.3 5_656 . ?
N11 C75 H75 112.1 . . ?
N11 C75 C76 101.6(11) . . ?
N18 C75 N11 115.6(10) . . ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 102.4(10) . . ?
C76 C75 H75 112.1 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(11) . . ?
C34 C33 H33 120.3 . . ?
N12 C76 C75 104.2(10) . . ?
N12 C76 H76 111.6 . . ?
N17 C76 N12 113.2(11) . . ?
N17 C76 C75 104.2(10) . . ?
N17 C76 H76 111.6 . . ?
C75 C76 H76 111.6 . . ?
N10 C58 N11 113.3(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
H68A C68 H68B 107.4 . . ?
N21 C68 H68A 108.3 . . ?
N21 C68 H68B 108.3 . . ?
N20 C68 H68A 108.3 . . ?
N20 C68 H68B 108.3 . . ?
N20 C68 N21 115.7(10) . . ?
N4 C34 C33 123.8(12) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C6 C5 C8 120.6(9) . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 C8 119.4(9) . . ?
O10 C1 C2 116.1(8) . . ?
O11 C1 O10 122.9(10) . . ?
O11 C1 C2 121.0(10) . . ?
C28 C29 C32 120.8(9) . . ?
C30 C29 C28 117.7(9) . . ?
C30 C29 C32 121.4(10) . . ?
C55 N8 C56 123.9(9) . . ?
C55 N8 C72 111.8(11) . . ?
C72 N8 C56 121.5(10) . . ?
C55 N7 C71 111.6(11) . . ?
C55 N7 C62 122.5(10) . 5_656 ?
C62 N7 C71 125.8(11) 5_656 . ?
C74 N19 C66 125.1(12) . . ?
C67 N19 C66 122.9(11) . . ?
C67 N19 C74 111.6(11) . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.5(12) . . ?
C72 N21 C68 124.2(14) . . ?
C69 N22 C71 110.0(12) . . ?
C69 N22 C70 120.7(11) . 5_656 ?
C70 N22 C71 123.4(11) 5_656 . ?
C67 N20 C73 112.7(12) . . ?
C67 N20 C68 122.6(11) . . ?
C68 N20 C73 123.6(12) . . ?
N2 C16 C15 126.3(15) . . ?
N2 C16 H16 116.9 . . ?
C15 C16 H16 116.9 . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 N37 115.2(8) . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7213(5) . ?
U1 O7 2.261(6) . ?
U1 O8 2.351(6) . ?
U1 O12 2.451(6) . ?
U1 O10 2.401(6) . ?
U1 O2 1.782(6) . ?
U1 O1 1.777(6) . ?
U1 O16 2.471(7) . ?
U2 U3 3.7007(5) . ?
U2 O7 2.248(6) . ?
U2 O13 2.338(6) . ?
U2 O3 1.773(7) . ?
U2 O14 2.524(6) . ?
U2 O9 2.309(6) . ?
U2 O4 1.749(7) . ?
U2 O15 2.471(6) . ?
U2 C37 2.877(9) . ?
U3 O7 2.273(6) . ?
U3 O8 2.293(6) . ?
U3 O9 2.346(7) . ?
U3 O6 1.774(8) . ?
U3 O18 2.485(7) . ?
U3 O5 1.770(8) . ?
U3 O17 2.591(10) . ?
O22 C69 1.255(15) . ?
O13 C19 1.304(10) . ?
O12 C19 1.262(9) . ?
O14 C37 1.272(11) . ?
O10 C1 1.282(12) . ?
O15 C37 1.265(11) . ?
O16 H16A 0.8506 . ?
O16 H16B 0.8505 . ?
O18 C55 1.214(13) . ?
O11 C1 1.231(12) . ?
O26 C79 1.205(12) . ?
N35 C93 1.447(13) 7_556 ?
N35 C99 1.431(13) . ?
N35 C94 1.394(13) . ?
N29 C86 1.441(13) . ?
N29 C101 1.448(12) . ?
N29 C87 1.352(13) . ?
O29 C85 1.239(11) . ?
N34 C98 1.447(12) . ?
N34 C93 1.420(12) . ?
N34 C92 1.382(13) . ?
N33 C97 1.445(11) . ?
N33 C92 1.363(12) . ?
N33 C91 1.436(12) . ?
C19 C20 1.415(11) . ?
C95 H95 0.9800 . ?
C95 N28 1.449(12) . ?
C95 C96 1.537(13) . ?
C95 N31 1.447(11) . ?
N26 C97 1.445(12) . ?
N26 C83 1.381(12) . ?
N26 C84 1.452(12) . ?
N27 C96 1.444(11) . ?
N27 C84 1.440(12) . ?
N27 C85 1.354(12) . ?
N3 C27 1.345(13) . ?
N3 C31 1.348(12) . ?
N3 C26 1.493(12) . ?
O19 C57 1.202(13) . ?
N38 C79 1.380(12) . ?
N38 C101 1.436(13) . ?
N38 C89 1.451(12) . ?
O30 C87 1.203(12) . ?
O31 C90 1.207(11) . ?
O17 H17A 0.8513 . ?
O17 H17B 0.8515 . ?
N5 C49 1.327(15) . ?
N5 C45 1.349(13) . ?
N5 C44 1.514(14) . ?
N6 C52 1.289(15) . ?
N6 C53 1.348(15) . ?
O23 C67 1.240(14) . ?
N37 C79 1.381(13) . ?
N37 C102 1.414(13) . ?
N37 C80 1.435(12) . ?
N10 C74 1.460(14) . ?
N10 C57 1.373(15) . ?
N10 C58 1.431(16) . ?
N28 C86 1.464(11) . ?
N28 C85 1.367(11) . ?
N11 C59 1.327(16) . ?
N11 C75 1.475(15) . ?
N11 C58 1.441(17) . ?
N12 C60 1.462(17) . ?
N12 C59 1.365(16) . ?
N12 C76 1.481(16) . ?
O28 C83 1.229(12) . ?
N32 C96 1.472(11) . ?
N32 C90 1.370(12) . ?
N32 C91 1.456(13) . ?
N17 C64 1.483(18) . ?
N17 C65 1.403(18) . ?
N17 C76 1.458(16) . ?
N13 C61 1.371(18) . ?
N13 C77 1.425(15) . ?
N13 C60 1.400(18) . ?
N15 C78 1.437(15) . ?
N15 C63 1.375(17) . ?
N15 C62 1.453(17) . ?
O32 C92 1.227(12) . ?
N23 C81 1.376(13) . ?
N23 C100 1.421(13) . ?
N23 C80 1.426(13) . ?
O20 C59 1.231(14) . ?
N2 C17 1.32(2) . ?
N2 C16 1.29(2) . ?
O33 C94 1.194(13) . ?
N14 C78 1.451(15) . ?
N14 C61 1.388(16) . ?
N14 C70 1.421(19) . ?
N25 C98 1.461(12) . ?
N25 C83 1.346(13) . ?
N25 C82 1.458(12) . ?
N1 C13 1.309(13) . ?
N1 C8 1.519(12) . ?
N1 C9 1.344(13) . ?
O27 C81 1.203(12) . ?
C97 H97 0.9800 . ?
C97 C98 1.515(13) . ?
N24 C81 1.375(13) . ?
N24 C99 1.462(13) . ?
N24 C82 1.431(13) 7_556 ?
C37 C38 1.521(13) . ?
O24 C65 1.190(15) . ?
C96 H96 0.9800 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
O21 C61 1.220(14) . ?
N9 C56 1.432(15) . ?
N9 C73 1.428(14) . ?
N9 C57 1.375(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(14) . ?
C22 C21 1.390(12) . ?
C23 C24 1.379(14) . ?
C23 C26 1.529(13) . ?
N16 C63 1.354(16) . ?
N16 C64 1.460(19) . ?
N16 C77 1.462(15) . ?
N36 C94 1.397(13) . ?
N36 C100 1.454(13) . ?
N36 C88 1.443(12) . ?
N18 C65 1.357(17) . ?
N18 C66 1.421(17) . ?
N18 C75 1.441(16) . ?
N4 C35 1.305(17) . ?
N4 C34 1.327(18) . ?
N30 C87 1.386(14) . ?
N30 C102 1.474(12) . ?
N30 C88 1.438(13) . ?
N31 C89 1.440(12) . ?
N31 C90 1.380(12) . ?
C2 C7 1.361(13) . ?
C2 C3 1.394(13) . ?
C2 C1 1.492(14) . ?
C20 C21 1.387(12) . ?
C20 C25 1.392(13) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.399(14) . ?
C98 H98 0.9800 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C47 C46 1.385(15) . ?
C47 C50 1.477(15) . ?
C47 C48 1.402(14) . ?
C11 C14 1.495(15) . ?
C11 C12 1.370(15) . ?
C11 C10 1.382(16) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(16) . ?
O25 C63 1.203(14) . ?
C38 C43 1.372(14) . ?
C38 C39 1.349(14) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(15) . ?
C28 C29 1.395(14) . ?
C14 C18 1.350(19) . ?
C14 C15 1.397(18) . ?
C101 H101 0.9800 . ?
C101 C102 1.557(13) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C50 C51 1.424(14) . ?
C50 C54 1.384(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.545(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.402(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.408(13) . ?
C27 H27 0.9300 . ?
C13 H13 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.383(14) . ?
C42 C41 1.406(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(15) . ?
C30 C29 1.363(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(13) . ?
C4 C5 1.402(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.480(16) . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.348(16) . ?
C55 N8 1.342(16) . ?
C55 N7 1.365(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(16) . ?
C100 H100 0.9800 . ?
C32 C36 1.383(16) . ?
C32 C33 1.400(14) . ?
C32 C29 1.500(13) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.363(16) . ?
C69 N21 1.367(18) . ?
C69 N22 1.354(17) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C51 H51 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.517(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(16) . ?
C54 H54 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.515(12) . ?
C78 H78 0.9800 . ?
C78 C77 1.516(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(15) . ?
C48 H48 0.9300 . ?
C3 H3 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.384(19) . ?
C77 H77 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.464(17) . ?
C71 H71 0.9800 . ?
C71 C72 1.509(19) . ?
C71 N7 1.443(13) . ?
C71 N22 1.454(15) . ?
C41 C40 1.349(16) . ?
C9 H9 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C102 H102 0.9800 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C74 H74 0.9800 . ?
C74 C73 1.534(19) . ?
C74 N19 1.456(15) . ?
C72 H72 0.9800 . ?
C72 N8 1.460(14) . ?
C72 N21 1.433(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C73 H73 0.9800 . ?
C73 N20 1.450(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 N22 1.431(19) 5_656 ?
C36 H36 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.402(19) . ?
C67 N19 1.369(17) . ?
C67 N20 1.358(17) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N7 1.436(19) 5_656 ?
C75 H75 0.9800 . ?
C75 C76 1.552(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(16) . ?
C76 H76 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 N21 1.441(19) . ?
C68 N20 1.411(17) . ?
C34 H34 0.9300 . ?
C16 H16 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.2(13) . . . . ?
U1 O12 C19 C20 148.2(7) . . . . ?
U1 O10 C1 O11 3.5(16) . . . . ?
U1 O10 C1 C2 -178.5(6) . . . . ?
U2 O13 C19 O12 -33.0(11) . . . . ?
U2 O13 C19 C20 145.6(7) . . . . ?
U2 O14 C37 O15 -3.0(9) . . . . ?
U2 O14 C37 C38 174.9(8) . . . . ?
U2 O15 C37 O14 3.1(10) . . . . ?
U2 O15 C37 C38 -174.9(7) . . . . ?
U3 O18 C55 N8 86.5(13) . . . . ?
U3 O18 C55 N7 -90.0(13) . . . . ?
O22 C69 N21 C72 -173.0(11) . . . . ?
O22 C69 N21 C68 10.0(19) . . . . ?
O22 C69 N22 C71 -178.8(11) . . . . ?
O22 C69 N22 C70 -25.0(19) . . . 5_656 ?
O13 C19 C20 C21 -23.0(12) . . . . ?
O13 C19 C20 C25 152.8(8) . . . . ?
O12 C19 C20 C21 155.5(9) . . . . ?
O12 C19 C20 C25 -28.7(13) . . . . ?
O14 C37 C38 C43 -2.1(14) . . . . ?
O14 C37 C38 C39 179.0(10) . . . . ?
O15 C37 C38 C43 175.9(10) . . . . ?
O15 C37 C38 C39 -3.0(14) . . . . ?
O18 C55 N8 C56 -9.8(17) . . . . ?
O18 C55 N8 C72 -170.9(10) . . . . ?
O18 C55 N7 C71 177.4(10) . . . . ?
O18 C55 N7 C62 1.0(17) . . . 5_656 ?
N35 C99 C100 N23 -118.9(9) . . . . ?
N35 C99 C100 N36 1.3(11) . . . . ?
N29 C101 C102 N37 122.0(8) . . . . ?
N29 C101 C102 N30 3.2(10) . . . . ?
N33 C97 C98 N34 -2.1(9) . . . . ?
N33 C97 C98 N25 117.2(8) . . . . ?
C19 C20 C21 C22 175.1(8) . . . . ?
C19 C20 C25 C24 -172.6(8) . . . . ?
C95 N28 C86 N29 -83.9(11) . . . . ?
C95 N28 C85 O29 -172.0(9) . . . . ?
C95 N28 C85 N27 4.6(10) . . . . ?
C95 N31 C89 N38 84.3(11) . . . . ?
C95 N31 C90 O31 176.5(9) . . . . ?
C95 N31 C90 N32 -1.3(11) . . . . ?
N26 C97 C98 N34 -121.5(8) . . . . ?
N26 C97 C98 N25 -2.2(9) . . . . ?
N38 C101 C102 N37 1.1(9) . . . . ?
N38 C101 C102 N30 -117.7(8) . . . . ?
N5 C49 C48 C47 -2.0(17) . . . . ?
N5 C44 C41 C42 103.3(12) . . . . ?
N5 C44 C41 C40 -72.8(15) . . . . ?
N6 C52 C51 C50 -4.4(18) . . . . ?
N6 C53 C54 C50 0.6(19) . . . . ?
O23 C67 N19 C66 2.2(19) . . . . ?
O23 C67 N19 C74 175.0(11) . . . . ?
O23 C67 N20 C73 -176.1(11) . . . . ?
O23 C67 N20 C68 -8(2) . . . . ?
N10 C74 C73 N9 -0.5(12) . . . . ?
N10 C74 C73 N20 -121.1(9) . . . . ?
N10 C74 N19 C66 -71.4(16) . . . . ?
N10 C74 N19 C67 115.9(12) . . . . ?
N28 C95 C96 N27 2.5(9) . . . . ?
N28 C95 C96 N32 -116.5(7) . . . . ?
N28 C95 N31 C89 -79.2(11) . . . . ?
N28 C95 N31 C90 112.0(9) . . . . ?
N11 C75 C76 N12 -0.8(12) . . . . ?
N11 C75 C76 N17 118.1(10) . . . . ?
N15 C78 C77 N13 126.3(10) . . . . ?
N15 C78 C77 N16 7.7(11) . . . . ?
N14 C78 C77 N13 7.1(12) . . . . ?
N14 C78 C77 N16 -111.5(10) . . . . ?
N1 C8 C5 C6 80.6(12) . . . . ?
N1 C8 C5 C4 -103.1(11) . . . . ?
C97 N33 C92 N34 -4.1(12) . . . . ?
C97 N33 C92 O32 174.6(11) . . . . ?
C97 N33 C91 N32 78.1(11) . . . . ?
C97 N26 C83 O28 -174.5(9) . . . . ?
C97 N26 C83 N25 6.1(10) . . . . ?
C97 N26 C84 N27 -87.7(11) . . . . ?
N24 C99 C100 N23 -0.3(11) . . . . ?
N24 C99 C100 N36 119.9(9) . . . . ?
C37 C38 C43 C42 179.5(10) . . . . ?
C37 C38 C39 C40 178.7(11) . . . . ?
C96 C95 N28 C86 -166.3(8) . . . . ?
C96 C95 N28 C85 -4.4(10) . . . . ?
C96 C95 N31 C89 167.3(8) . . . . ?
C96 C95 N31 C90 -1.5(10) . . . . ?
C96 N27 C84 N26 77.7(11) . . . . ?
C96 N27 C85 O29 173.7(9) . . . . ?
C96 N27 C85 N28 -2.9(11) . . . . ?
C96 N32 C90 O31 -173.9(9) . . . . ?
C96 N32 C90 N31 3.8(11) . . . . ?
C96 N32 C91 N33 -84.9(11) . . . . ?
C86 N29 C101 N38 -82.3(11) . . . . ?
C86 N29 C101 C102 166.6(8) . . . . ?
C86 N29 C87 O30 4.6(15) . . . . ?
C86 N29 C87 N30 -168.7(8) . . . . ?
C86 N28 C85 O29 -9.2(15) . . . . ?
C86 N28 C85 N27 167.4(8) . . . . ?
N9 C56 N8 C55 120.6(11) . . . . ?
N9 C56 N8 C72 -80.0(13) . . . . ?
N9 C73 N20 C67 -114.8(13) . . . . ?
N9 C73 N20 C68 77.0(15) . . . . ?
C22 C23 C24 C25 2.0(14) . . . . ?
C22 C23 C26 N3 -79.0(12) . . . . ?
C23 C22 C21 C20 -1.3(14) . . . . ?
N18 C66 N19 C74 79.6(16) . . . . ?
N18 C66 N19 C67 -108.5(14) . . . . ?
N18 C75 C76 N12 -120.6(10) . . . . ?
N18 C75 C76 N17 -1.7(12) . . . . ?
N4 C35 C36 C32 -1(2) . . . . ?
N31 C95 N28 C86 80.2(11) . . . . ?
N31 C95 N28 C85 -117.9(9) . . . . ?
N31 C95 C96 N27 122.5(7) . . . . ?
N31 C95 C96 N32 3.4(9) . . . . ?
C2 C7 C6 C5 -2.8(15) . . . . ?
C20 C25 C24 C23 -3.9(15) . . . . ?
C79 N38 C101 N29 -115.7(9) . . . . ?
C79 N38 C101 C102 -3.3(10) . . . . ?
C79 N38 C89 N31 115.8(10) . . . . ?
C79 N37 C102 N30 111.0(9) . . . . ?
C79 N37 C102 C101 1.3(10) . . . . ?
C79 N37 C80 N23 -112.4(10) . . . . ?
C21 C22 C23 C24 0.6(14) . . . . ?
C21 C22 C23 C26 -174.8(9) . . . . ?
C21 C20 C25 C24 3.2(14) . . . . ?
C25 C20 C21 C22 -0.6(14) . . . . ?
C98 N34 C93 N35 -80.2(12) . . . 7_556 ?
C98 N34 C92 N33 2.6(12) . . . . ?
C98 N34 C92 O32 -176.1(11) . . . . ?
C98 N25 C83 N26 -7.7(11) . . . . ?
C98 N25 C83 O28 172.9(9) . . . . ?
C98 N25 C82 N24 88.9(12) . . . 7_556 ?
C83 N26 C97 N33 -115.6(8) . . . . ?
C83 N26 C97 C98 -2.1(10) . . . . ?
C83 N26 C84 N27 123.6(9) . . . . ?
C83 N25 C98 N34 118.1(9) . . . . ?
C83 N25 C98 C97 6.1(10) . . . . ?
C83 N25 C82 N24 -118.4(11) . . . 7_556 ?
C93 N35 C99 N24 85.9(12) 7_556 . . . ?
C93 N35 C99 C100 -163.9(9) 7_556 . . . ?
C93 N35 C94 O33 -16.3(18) 7_556 . . . ?
C93 N35 C94 N36 166.6(9) 7_556 . . . ?
C93 N34 C98 N25 80.6(12) . . . . ?
C93 N34 C98 C97 -168.2(8) . . . . ?
C93 N34 C92 N33 170.5(9) . . . . ?
C93 N34 C92 O32 -8.2(18) . . . . ?
C47 C46 C45 N5 -0.6(17) . . . . ?
C47 C50 C51 C52 178.9(10) . . . . ?
C47 C50 C54 C53 -177.2(11) . . . . ?
C11 C14 C18 C17 -175.3(13) . . . . ?
C11 C14 C15 C16 175.9(11) . . . . ?
C11 C12 C13 N1 -0.5(17) . . . . ?
C11 C10 C9 N1 -1(2) . . . . ?
C46 C47 C50 C51 -43.4(15) . . . . ?
C46 C47 C50 C54 134.1(12) . . . . ?
C46 C47 C48 C49 2.7(16) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C14 C11 C12 C13 173.8(10) . . . . ?
C14 C11 C10 C9 -173.1(12) . . . . ?
C14 C18 C17 N2 -1(2) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C101 N29 C86 N28 81.7(11) . . . . ?
C101 N29 C87 O30 173.7(10) . . . . ?
C101 N29 C87 N30 0.4(11) . . . . ?
C101 N38 C79 O26 -174.4(10) . . . . ?
C101 N38 C79 N37 4.2(11) . . . . ?
C101 N38 C89 N31 -84.5(11) . . . . ?
C89 N38 C79 O26 -13.2(15) . . . . ?
C89 N38 C79 N37 165.3(8) . . . . ?
C89 N38 C101 N29 83.2(11) . . . . ?
C89 N38 C101 C102 -164.4(8) . . . . ?
C89 N31 C90 O31 7.3(15) . . . . ?
C89 N31 C90 N32 -170.4(8) . . . . ?
C50 C47 C46 C45 179.1(10) . . . . ?
C50 C47 C48 C49 -177.9(10) . . . . ?
C81 N23 C100 N36 -113.9(10) . . . . ?
C81 N23 C100 C99 -1.4(12) . . . . ?
C81 N23 C80 N37 115.7(11) . . . . ?
C81 N24 C99 N35 113.9(10) . . . . ?
C81 N24 C99 C100 1.9(11) . . . . ?
C99 N35 C94 O33 -175.9(12) . . . . ?
C99 N35 C94 N36 7.0(12) . . . . ?
C99 N24 C81 N23 -2.9(12) . . . . ?
C99 N24 C81 O27 176.5(10) . . . . ?
C90 N32 C96 C95 -4.5(10) . . . . ?
C90 N32 C96 N27 -114.8(9) . . . . ?
C90 N32 C91 N33 120.9(9) . . . . ?
C90 N31 C89 N38 -108.1(10) . . . . ?
C87 N29 C86 N28 -110.2(10) . . . . ?
C87 N29 C101 N38 108.7(9) . . . . ?
C87 N29 C101 C102 -2.4(11) . . . . ?
C87 N30 C102 N37 -114.8(9) . . . . ?
C87 N30 C102 C101 -3.3(10) . . . . ?
C87 N30 C88 N36 116.1(11) . . . . ?
C7 C2 C3 C4 0.3(16) . . . . ?
C7 C2 C1 O10 3.9(14) . . . . ?
C7 C2 C1 O11 -178.1(11) . . . . ?
C7 C6 C5 C4 2.1(15) . . . . ?
C7 C6 C5 C8 178.4(9) . . . . ?
C12 C11 C14 C18 19.0(17) . . . . ?
C12 C11 C14 C15 -159.1(11) . . . . ?
C12 C11 C10 C9 3.3(19) . . . . ?
C27 N3 C31 C30 0.9(16) . . . . ?
C27 N3 C26 C23 132.0(10) . . . . ?
C27 C28 C29 C30 3.9(17) . . . . ?
C27 C28 C29 C32 -174.4(11) . . . . ?
C13 N1 C8 C5 -52.3(14) . . . . ?
C13 N1 C9 C10 -2.3(19) . . . . ?
C94 N35 C99 N24 -115.4(10) . . . . ?
C94 N35 C99 C100 -5.1(12) . . . . ?
C94 N36 C100 N23 116.7(10) . . . . ?
C94 N36 C100 C99 2.9(12) . . . . ?
C94 N36 C88 N30 -117.2(11) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C56 N9 C73 C74 160.7(11) . . . . ?
C56 N9 C73 N20 -86.9(14) . . . . ?
C56 N9 C57 O19 15.1(19) . . . . ?
C56 N9 C57 N10 -163.6(11) . . . . ?
C31 N3 C27 C28 -2.8(17) . . . . ?
C31 N3 C26 C23 -53.4(13) . . . . ?
C31 C30 C29 C28 -5.8(17) . . . . ?
C31 C30 C29 C32 172.5(10) . . . . ?
C24 C23 C26 N3 105.6(11) . . . . ?
C49 N5 C45 C46 1.4(16) . . . . ?
C49 N5 C44 C41 -82.3(12) . . . . ?
C10 C11 C14 C18 -164.7(13) . . . . ?
C10 C11 C14 C15 17.2(17) . . . . ?
C10 C11 C12 C13 -2.6(17) . . . . ?
C100 N23 C81 O27 -176.7(11) . . . . ?
C100 N23 C81 N24 2.7(12) . . . . ?
C100 N23 C80 N37 -83.0(13) . . . . ?
C100 N36 C94 N35 -6.0(12) . . . . ?
C100 N36 C94 O33 176.8(11) . . . . ?
C100 N36 C88 N30 81.4(14) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C43 C38 C39 C40 -0.2(19) . . . . ?
C43 C42 C41 C44 -177.7(11) . . . . ?
C43 C42 C41 C40 -1.6(18) . . . . ?
C45 N5 C49 C48 -0.1(16) . . . . ?
C45 N5 C44 C41 91.9(11) . . . . ?
C52 N6 C53 C54 -3.3(18) . . . . ?
C84 N26 C97 N33 92.5(10) . . . . ?
C84 N26 C97 C98 -153.9(8) . . . . ?
C84 N26 C83 O28 -22.9(14) . . . . ?
C84 N26 C83 N25 157.7(8) . . . . ?
C84 N27 C96 C95 169.0(8) . . . . ?
C84 N27 C96 N32 -80.4(11) . . . . ?
C84 N27 C85 O29 5.0(15) . . . . ?
C84 N27 C85 N28 -171.6(8) . . . . ?
C26 N3 C27 C28 171.7(10) . . . . ?
C26 N3 C31 C30 -173.4(10) . . . . ?
C26 C23 C24 C25 177.4(9) . . . . ?
C51 C50 C54 C53 0.3(17) . . . . ?
C44 N5 C49 C48 173.8(10) . . . . ?
C44 N5 C45 C46 -172.7(9) . . . . ?
C44 C41 C40 C39 175.9(12) . . . . ?
C53 N6 C52 C51 5.4(19) . . . . ?
C54 C50 C51 C52 1.3(16) . . . . ?
C82 N25 C98 N34 -86.6(11) . . . . ?
C82 N25 C98 C97 161.4(8) . . . . ?
C82 N25 C83 N26 -162.5(8) . . . . ?
C82 N25 C83 O28 18.1(16) . . . . ?
C82 N24 C81 N23 -169.6(9) 7_556 . . . ?
C82 N24 C81 O27 9.9(17) 7_556 . . . ?
C82 N24 C99 N35 -79.4(12) 7_556 . . . ?
C82 N24 C99 C100 168.7(9) 7_556 . . . ?
C8 N1 C13 C12 -174.3(9) . . . . ?
C8 N1 C9 C10 175.2(11) . . . . ?
C85 N27 C96 C95 0.1(10) . . . . ?
C85 N27 C96 N32 110.7(9) . . . . ?
C85 N27 C84 N26 -114.6(10) . . . . ?
C85 N28 C86 N29 115.9(10) . . . . ?
C78 N15 C63 N16 -6.0(14) . . . . ?
C78 N15 C63 O25 178.4(12) . . . . ?
C78 N15 C62 N7 82.9(15) . . . 5_656 ?
C78 N14 C61 N13 8.2(13) . . . . ?
C78 N14 C61 O21 -174.3(11) . . . . ?
C78 N14 C70 N22 -77.0(16) . . . 5_656 ?
C61 N13 C77 N16 108.5(13) . . . . ?
C61 N13 C77 C78 -2.7(13) . . . . ?
C61 N13 C60 N12 -116.8(13) . . . . ?
C61 N14 C78 N15 -122.0(12) . . . . ?
C61 N14 C78 C77 -9.5(12) . . . . ?
C61 N14 C70 N22 128.0(12) . . . 5_656 ?
C39 C38 C43 C42 -1.6(17) . . . . ?
C48 C47 C46 C45 -1.5(16) . . . . ?
C48 C47 C50 C51 137.2(11) . . . . ?
C48 C47 C50 C54 -45.3(16) . . . . ?
C3 C2 C7 C6 1.6(15) . . . . ?
C3 C2 C1 O10 -174.9(9) . . . . ?
C3 C2 C1 O11 3.1(16) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
C3 C4 C5 C8 -176.7(9) . . . . ?
C63 N15 C78 N14 110.1(13) . . . . ?
C63 N15 C78 C77 -1.5(13) . . . . ?
C63 N15 C62 N7 -116.8(14) . . . 5_656 ?
C63 N16 C64 N17 133.9(12) . . . . ?
C63 N16 C77 N13 -124.9(13) . . . . ?
C63 N16 C77 C78 -12.1(13) . . . . ?
C64 N17 C65 O24 20(2) . . . . ?
C64 N17 C65 N18 -163.7(11) . . . . ?
C64 N17 C76 N12 -87.5(15) . . . . ?
C64 N17 C76 C75 159.9(12) . . . . ?
C64 N16 C63 N15 160.9(11) . . . . ?
C64 N16 C63 O25 -24(2) . . . . ?
C64 N16 C77 N13 86.7(15) . . . . ?
C64 N16 C77 C78 -160.5(10) . . . . ?
C18 C14 C15 C16 -2.3(19) . . . . ?
C65 N17 C64 N16 -127.1(13) . . . . ?
C65 N17 C76 N12 119.4(12) . . . . ?
C65 N17 C76 C75 6.8(13) . . . . ?
C65 N18 C66 N19 111.1(13) . . . . ?
C65 N18 C75 N11 -113.7(13) . . . . ?
C65 N18 C75 C76 -4.2(13) . . . . ?
C77 N13 C61 N14 -3.2(13) . . . . ?
C77 N13 C61 O21 179.3(11) . . . . ?
C77 N13 C60 N12 84.2(15) . . . . ?
C77 N16 C63 N15 11.6(14) . . . . ?
C77 N16 C63 O25 -173.0(13) . . . . ?
C77 N16 C64 N17 -79.7(15) . . . . ?
C66 N18 C65 N17 167.9(11) . . . . ?
C66 N18 C65 O24 -16(2) . . . . ?
C66 N18 C75 N11 86.6(15) . . . . ?
C66 N18 C75 C76 -163.8(10) . . . . ?
C71 C72 N8 C56 -171.2(9) . . . . ?
C71 C72 N8 C55 -9.5(12) . . . . ?
C71 C72 N21 C69 -12.7(13) . . . . ?
C71 C72 N21 C68 164.3(11) . . . . ?
C41 C42 C43 C38 2.5(18) . . . . ?
C9 N1 C13 C12 3.0(17) . . . . ?
C9 N1 C8 C5 130.3(11) . . . . ?
C92 N34 C98 N25 -111.4(10) . . . . ?
C92 N34 C98 C97 -0.2(11) . . . . ?
C92 N34 C93 N35 113.4(11) . . . 7_556 ?
C92 N33 C97 N26 117.8(9) . . . . ?
C92 N33 C97 C98 3.8(10) . . . . ?
C92 N33 C91 N32 -125.9(10) . . . . ?
C60 N12 C59 N11 164.7(12) . . . . ?
C60 N12 C59 O20 -14.9(19) . . . . ?
C60 N12 C76 N17 84.0(14) . . . . ?
C60 N12 C76 C75 -163.3(11) . . . . ?
C60 N13 C61 N14 -164.7(10) . . . . ?
C60 N13 C61 O21 17.8(18) . . . . ?
C60 N13 C77 N16 -91.0(14) . . . . ?
C60 N13 C77 C78 157.8(11) . . . . ?
C102 N37 C79 O26 175.2(10) . . . . ?
C102 N37 C79 N38 -3.3(11) . . . . ?
C102 N37 C80 N23 79.7(13) . . . . ?
C102 N30 C87 N29 2.0(11) . . . . ?
C102 N30 C87 O30 -171.6(9) . . . . ?
C102 N30 C88 N36 -84.7(13) . . . . ?
C91 N33 C97 N26 -83.9(11) . . . . ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 N34 -162.4(9) . . . . ?
C91 N33 C92 O32 16.3(17) . . . . ?
C91 N32 C96 C95 -160.7(8) . . . . ?
C91 N32 C96 N27 89.0(10) . . . . ?
C91 N32 C90 O31 -17.1(15) . . . . ?
C91 N32 C90 N31 160.6(8) . . . . ?
C74 N10 C57 O19 -171.7(12) . . . . ?
C74 N10 C57 N9 7.0(13) . . . . ?
C74 N10 C58 N11 -90.8(14) . . . . ?
C74 C73 N20 C67 -1.7(12) . . . . ?
C74 C73 N20 C68 -169.9(11) . . . . ?
C72 C71 N7 C55 -6.2(12) . . . . ?
C72 C71 N7 C62 170.1(11) . . . 5_656 ?
C72 C71 N22 C69 -6.9(12) . . . . ?
C72 C71 N22 C70 -160.0(11) . . . 5_656 ?
C59 N11 C75 N18 113.2(13) . . . . ?
C59 N11 C75 C76 3.2(13) . . . . ?
C59 N11 C58 N10 -111.1(13) . . . . ?
C59 N12 C60 N13 122.6(14) . . . . ?
C59 N12 C76 N17 -114.3(12) . . . . ?
C59 N12 C76 C75 -1.7(13) . . . . ?
C88 N36 C94 N35 -169.3(9) . . . . ?
C88 N36 C94 O33 13.5(18) . . . . ?
C88 N36 C100 N23 -80.5(12) . . . . ?
C88 N36 C100 C99 165.7(9) . . . . ?
C88 N30 C87 N29 163.0(9) . . . . ?
C88 N30 C87 O30 -10.5(15) . . . . ?
C88 N30 C102 N37 84.5(11) . . . . ?
C88 N30 C102 C101 -164.0(9) . . . . ?
C73 N9 C56 N8 90.6(13) . . . . ?
C73 N9 C57 O19 171.4(11) . . . . ?
C73 N9 C57 N10 -7.4(13) . . . . ?
C73 C74 N19 C66 177.0(11) . . . . ?
C73 C74 N19 C67 4.3(12) . . . . ?
C57 N10 C74 C73 -3.9(12) . . . . ?
C57 N10 C74 N19 -115.9(12) . . . . ?
C57 N10 C58 N11 110.5(13) . . . . ?
C57 N9 C56 N8 -115.5(12) . . . . ?
C57 N9 C73 C74 4.8(13) . . . . ?
C57 N9 C73 N20 117.2(12) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C70 N14 C78 N15 81.3(15) . . . . ?
C70 N14 C78 C77 -166.2(11) . . . . ?
C70 N14 C61 N13 166.4(11) . . . . ?
C70 N14 C61 O21 -16.1(18) . . . . ?
C36 C32 C33 C34 1.9(18) . . . . ?
C36 C32 C29 C28 -160.6(12) . . . . ?
C36 C32 C29 C30 21.2(17) . . . . ?
C15 C14 C18 C17 3(2) . . . . ?
C17 N2 C16 C15 2(2) . . . . ?
C62 N15 C78 N14 -87.5(15) . . . . ?
C62 N15 C78 C77 160.9(12) . . . . ?
C62 N15 C63 N16 -168.1(12) . . . . ?
C62 N15 C63 O25 16(2) . . . . ?
C75 N11 C59 N12 -4.5(14) . . . . ?
C75 N11 C59 O20 175.0(12) . . . . ?
C75 N11 C58 N10 79.1(14) . . . . ?
C75 N18 C65 N17 8.5(14) . . . . ?
C75 N18 C65 O24 -174.9(12) . . . . ?
C75 N18 C66 N19 -90.8(15) . . . . ?
C33 C32 C36 C35 -0.4(18) . . . . ?
C33 C32 C29 C28 25.7(16) . . . . ?
C33 C32 C29 C30 -152.5(11) . . . . ?
C76 N12 C60 N13 -78.6(16) . . . . ?
C76 N12 C59 N11 3.8(14) . . . . ?
C76 N12 C59 O20 -175.7(11) . . . . ?
C76 N17 C64 N16 82.0(16) . . . . ?
C76 N17 C65 O24 173.9(12) . . . . ?
C76 N17 C65 N18 -9.5(14) . . . . ?
C58 N10 C74 C73 -164.4(11) . . . . ?
C58 N10 C74 N19 83.6(15) . . . . ?
C58 N10 C57 O19 -10.7(19) . . . . ?
C58 N10 C57 N9 168.1(10) . . . . ?
C58 N11 C59 N12 -175.3(10) . . . . ?
C58 N11 C59 O20 4.2(19) . . . . ?
C58 N11 C75 N18 -76.1(15) . . . . ?
C58 N11 C75 C76 173.9(10) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C5 C4 C3 C2 -0.9(16) . . . . ?
C1 C2 C7 C6 -177.2(9) . . . . ?
C1 C2 C3 C4 179.1(10) . . . . ?
C29 C28 C27 N3 0.3(18) . . . . ?
C29 C30 C31 N3 3.5(18) . . . . ?
C29 C32 C36 C35 -174.2(12) . . . . ?
C29 C32 C33 C34 175.8(11) . . . . ?
N8 C55 N7 C71 0.4(12) . . . . ?
N8 C55 N7 C62 -176.1(10) . . . 5_656 ?
N8 C72 N21 C69 99.8(14) . . . . ?
N8 C72 N21 C68 -83.1(16) . . . . ?
N7 C55 N8 C56 167.2(9) . . . . ?
N7 C55 N8 C72 6.0(12) . . . . ?
N7 C71 C72 N8 8.9(12) . . . . ?
N7 C71 C72 N21 130.5(10) . . . . ?
N7 C71 N22 C69 -119.1(12) . . . . ?
N7 C71 N22 C70 87.9(14) . . . 5_656 ?
N19 C74 C73 N9 119.1(10) . . . . ?
N19 C74 C73 N20 -1.5(11) . . . . ?
N19 C67 N20 C73 4.4(14) . . . . ?
N19 C67 N20 C68 172.8(11) . . . . ?
N21 C69 N22 C71 -0.8(13) . . . . ?
N21 C69 N22 C70 153.0(11) . . . 5_656 ?
N21 C72 N8 C56 75.7(16) . . . . ?
N21 C72 N8 C55 -122.6(13) . . . . ?
N21 C68 N20 C73 -78.4(17) . . . . ?
N21 C68 N20 C67 114.5(14) . . . . ?
N22 C69 N21 C72 8.9(13) . . . . ?
N22 C69 N21 C68 -168.1(11) . . . . ?
N22 C71 C72 N8 -110.0(10) . . . . ?
N22 C71 C72 N21 11.5(12) . . . . ?
N22 C71 N7 C55 106.2(12) . . . . ?
N22 C71 N7 C62 -77.5(15) . . . 5_656 ?
N20 C67 N19 C66 -178.4(11) . . . . ?
N20 C67 N19 C74 -5.5(13) . . . . ?
N20 C68 N21 C69 -97.7(15) . . . . ?
N20 C68 N21 C72 85.8(16) . . . . ?
C16 N2 C17 C18 -2(2) . . . . ?
C80 N37 C79 O26 6.1(16) . . . . ?
C80 N37 C79 N38 -172.5(8) . . . . ?
C80 N37 C102 N30 -80.4(12) . . . . ?
C80 N37 C102 C101 170.0(8) . . . . ?
C80 N23 C81 O27 -13.4(17) . . . . ?
C80 N23 C81 N24 166.0(9) . . . . ?
C80 N23 C100 N36 83.5(12) . . . . ?
C80 N23 C100 C99 -164.1(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.931 0.250 1064.9 231.9 ?
2 0.000 -0.416 0.750 1064.9 232.1 ?
3 0.192 0.331 0.691 58.4 26.7 ?
4 0.192 0.669 0.191 58.4 30.2 ?
5 0.308 0.169 0.309 58.4 28.7 ?
6 0.308 0.831 0.809 58.4 25.1 ?
7 0.500 -0.621 0.250 1064.9 231.9 ?
8 0.500 0.411 0.750 1064.9 232.1 ?
9 0.692 0.169 0.191 58.4 30.2 ?
10 0.692 0.831 0.691 58.4 26.7 ?
11 0.808 0.331 0.809 58.4 25.1 ?
12 0.808 0.669 0.309 58.4 28.7 ?
