#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569149.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_1569149
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                 126.873(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.296(3)
_cell_length_b                   17.1689(12)
_cell_length_c                   36.239(2)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.58
_cell_volume                     25034(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      270.0
_diffrn_measured_fraction_theta_full 0.991
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.991
_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            128403
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.349
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.7644.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.441
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28395
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²+529.5557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19148
_reflns_number_total             28395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_270K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569149
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C96(H96), C101(H101), C99(H99), C102(H102), C100(H100),
 C73(H73), C78(H78), C75(H75), C71(H71), C76(H76), C77(H77), C74(H74), C72(H72),
  C95(H95)
3.d Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C26(H26A,H26B),
 C82(H82A,H82B), C84(H84A,H84B), C56(H56A,H56B), C91(H91A,H91B), C44(H44A,H44B),
  C88(H88A,H88B), C60(H60A,H60B), C62(H62A,H62B), C66(H66A,H66B), C70(H70A,
 H70B), C58(H58A,H58B), C64(H64A,H64B), C89(H89A,H89B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C3(H3), C52(H52), C51(H51), C6(H6), C45(H45), C24(H24),
 C4(H4), C22(H22), C46(H46), C49(H49), C27(H27), C31(H31), C12(H12), C7(H7),
 C43(H43), C30(H30), C28(H28), C42(H42), C53(H53), C54(H54), C9(H9), C13(H13),
 C48(H48), C39(H39), C15(H15), C36(H36), C33(H33), C10(H10), C35(H35), C34(H34),
  C40(H40), C17(H17), C18(H18), C16(H16)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.33025(2) 1.63933(2) -0.15715(2) 0.02558(8) Uani 1 1 d . . . . .
U2 U 1.34323(2) 1.43411(2) -0.20890(2) 0.02642(9) Uani 1 1 d . . . . .
U3 U 1.40853(2) 1.58258(2) -0.13960(2) 0.04165(11) Uani 1 1 d . . . . .
O22 O 1.5806(2) 1.8393(5) -0.0189(4) 0.072(3) Uani 1 1 d . . . . .
O7 O 1.35636(14) 1.5441(3) -0.1680(2) 0.0332(15) Uani 1 1 d . . . . .
O14 O 1.31261(16) 1.3171(4) -0.2591(2) 0.0362(15) Uani 1 1 d . . . . .
O8 O 1.38704(15) 1.6661(3) -0.1141(2) 0.0368(16) Uani 1 1 d . . . . .
O12 O 1.28235(16) 1.5623(4) -0.2170(2) 0.0364(15) Uani 1 1 d . . . . .
O1 O 1.33314(17) 1.5856(4) -0.1131(2) 0.0374(15) Uani 1 1 d . . . . .
O2 O 1.32505(17) 1.6962(3) -0.2023(2) 0.0364(15) Uani 1 1 d . . . . .
O3 O 1.36097(17) 1.3719(4) -0.1603(2) 0.0405(16) Uani 1 1 d . . . . .
O10 O 1.34134(16) 1.7545(4) -0.1125(2) 0.0365(15) Uani 1 1 d . . . . .
O13 O 1.29361(16) 1.4387(4) -0.2167(2) 0.0376(15) Uani 1 1 d . . . . .
O9 O 1.39593(17) 1.4690(4) -0.1833(3) 0.054(2) Uani 1 1 d . . . . .
O15 O 1.35937(17) 1.3494(4) -0.2478(2) 0.0402(16) Uani 1 1 d . . . . .
O4 O 1.32350(18) 1.4907(4) -0.2593(2) 0.0426(16) Uani 1 1 d . . . . .
O16 O 1.27709(17) 1.6954(5) -0.1810(2) 0.051(2) Uani 1 1 d . . . . .
H16A H 1.280868 1.735468 -0.164531 0.077 Uiso 1 1 d R U . . .
H16B H 1.267332 1.663699 -0.174580 0.077 Uiso 1 1 d R U . . .
O18 O 1.45108(17) 1.6867(4) -0.0964(3) 0.054(2) Uani 1 1 d . . . . .
O6 O 1.39344(18) 1.6400(5) -0.1894(3) 0.0515(19) Uani 1 1 d . . . . .
O29 O 1.19908(17) 2.3479(4) 0.1040(3) 0.0407(16) Uani 1 1 d . . . . .
O5 O 1.42793(19) 1.5269(4) -0.0881(3) 0.062(2) Uani 1 1 d . . . . .
O11 O 1.3856(2) 1.7229(4) -0.0431(3) 0.064(2) Uani 1 1 d . . . . .
N33 N 1.3315(2) 2.2717(4) 0.1999(3) 0.0339(18) Uani 1 1 d . . . . .
C19 C 1.27192(18) 1.4932(4) -0.2279(2) 0.0156(14) Uani 1 1 d . U . . .
C25 C 1.2171(2) 1.5178(5) -0.2494(3) 0.032(2) Uani 1 1 d . . . . .
H25 H 1.224860 1.564548 -0.233200 0.039 Uiso 1 1 calc R U . . .
N26 N 1.2068(2) 2.1205(4) -0.1740(3) 0.0342(17) Uani 1 1 d . . . . .
N3 N 1.11350(18) 1.4102(5) -0.3661(3) 0.0352(18) Uani 1 1 d . . . . .
N38 N 1.2000(2) 2.0363(4) 0.0847(3) 0.0334(17) Uani 1 1 d . . . . .
O26 O 1.22453(19) 1.9548(4) 0.0621(3) 0.0483(18) Uani 1 1 d . . . . .
O31 O 1.29090(19) 2.0710(4) 0.1587(3) 0.0469(18) Uani 1 1 d . . . . .
N28 N 1.20710(19) 2.2190(4) 0.1267(3) 0.0331(17) Uani 1 1 d . . . . .
N32 N 1.2872(2) 2.1883(4) 0.1855(3) 0.0345(18) Uani 1 1 d . . . . .
O33 O 1.1056(2) 2.2113(5) -0.1208(3) 0.059(2) Uani 1 1 d . . . . .
O17 O 1.4586(2) 1.5501(5) -0.1374(4) 0.081(3) Uani 1 1 d . U . . .
H17A H 1.470438 1.590752 -0.130393 0.122 Uiso 1 1 d R U . . .
H17B H 1.452088 1.538702 -0.164473 0.122 Uiso 1 1 d R U . . .
N1 N 1.3373(2) 2.0899(4) 0.0057(3) 0.0360(18) Uani 1 1 d . . . . .
N5 N 1.3172(3) 1.0634(5) -0.4116(3) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.9765(3) 1.4888(8) -0.5953(3) 0.069(3) Uani 1 1 d . . . . .
O23 O 1.5595(2) 1.9554(6) -0.1132(3) 0.067(2) Uani 1 1 d . . . . .
N34 N 1.3645(2) 2.3413(5) 0.1914(3) 0.040(2) Uani 1 1 d . . . . .
N20 N 1.5239(2) 1.8507(6) -0.1425(4) 0.059(3) Uani 1 1 d . . . . .
N19 N 1.5042(3) 1.9640(7) -0.1760(4) 0.063(3) Uani 1 1 d . . . . .
N10 N 1.4481(2) 1.9256(6) -0.2052(4) 0.054(3) Uani 1 1 d . . . . .
N27 N 1.24995(19) 2.2993(4) 0.1648(3) 0.0342(18) Uani 1 1 d . . . . .
N11 N 1.4294(2) 2.0568(7) -0.2111(3) 0.059(3) Uani 1 1 d . . . . .
N18 N 1.4875(3) 2.0966(7) -0.1743(4) 0.061(3) Uani 1 1 d . . . . .
O32 O 1.3654(2) 2.2061(4) 0.1874(3) 0.055(2) Uani 1 1 d . . . . .
N23 N 1.1527(2) 1.9779(5) -0.0640(3) 0.041(2) Uani 1 1 d . . . . .
N17 N 1.4800(3) 2.1968(7) -0.1430(4) 0.063(3) Uani 1 1 d . . . . .
N30 N 1.1336(2) 2.1025(5) -0.0109(3) 0.044(2) Uani 1 1 d . . . . .
N12 N 1.4223(2) 2.1597(6) -0.1812(4) 0.064(3) Uani 1 1 d . . . . .
N31 N 1.24360(19) 2.1078(4) 0.1507(3) 0.0331(17) Uani 1 1 d . . . . .
O28 O 1.23112(18) 2.0215(4) -0.1201(3) 0.0460(18) Uani 1 1 d . . . . .
N24 N 1.1542(2) 1.9944(5) -0.1233(3) 0.041(2) Uani 1 1 d . . . . .
O19 O 1.41865(19) 1.8529(5) -0.1869(3) 0.057(2) Uani 1 1 d . . . . .
O27 O 1.1989(2) 1.9369(5) -0.0575(3) 0.058(2) Uani 1 1 d . . . . .
N25 N 1.1757(2) 2.0522(5) -0.1615(3) 0.0369(19) Uani 1 1 d . . . . .
O30 O 1.1330(2) 2.2339(4) 0.0006(3) 0.055(2) Uani 1 1 d . . . . .
O21 O 1.3907(2) 2.1769(5) -0.1098(4) 0.079(3) Uani 1 1 d . . . . .
O24 O 1.5331(2) 2.1493(6) -0.1081(3) 0.071(3) Uani 1 1 d . . . . .
O20 O 1.38965(19) 2.0535(5) -0.1994(3) 0.062(2) Uani 1 1 d . . . . .
N29 N 1.16232(19) 2.1467(4) 0.0603(3) 0.0351(18) Uani 1 1 d . . . . .
C37 C 1.3347(2) 1.3036(5) -0.2650(3) 0.0299(19) Uani 1 1 d . . . . .
N37 N 1.1687(2) 1.9890(5) 0.0135(3) 0.0380(19) Uani 1 1 d . . . . .
N6 N 1.2728(2) 1.2426(6) -0.6153(3) 0.052(2) Uani 1 1 d . . . . .
C97 C 1.3265(2) 2.3501(5) 0.2083(3) 0.0294(19) Uani 1 1 d . . . . .
H97 H 1.332931 2.356058 0.239547 0.035 Uiso 1 1 calc R U . . .
C20 C 1.2376(2) 1.4721(5) -0.2534(3) 0.0274(18) Uani 1 1 d . . . . .
N14 N 1.4272(2) 2.2761(6) -0.0652(4) 0.062(3) Uani 1 1 d . . . . .
N9 N 1.4682(2) 1.8101(6) -0.1702(4) 0.057(3) Uani 1 1 d . . . . .
N35 N 1.1169(2) 2.1056(5) -0.1488(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 1.1156(2) 2.0886(5) -0.0888(3) 0.045(2) Uani 1 1 d . . . . .
N13 N 1.4210(2) 2.2420(6) -0.1284(4) 0.069(3) Uani 1 1 d . . . . .
C1 C 1.3635(3) 1.7694(6) -0.0695(4) 0.040(2) Uani 1 1 d . . . . .
C21 C 1.2260(2) 1.4033(5) -0.2787(3) 0.0296(19) Uani 1 1 d . . . . .
H21 H 1.240069 1.372394 -0.281193 0.035 Uiso 1 1 calc R U . . .
C80 C 1.1600(3) 1.9383(6) -0.0239(4) 0.044(2) Uani 1 1 d . . . . .
H80A H 1.178181 1.902274 -0.012974 0.052 Uiso 1 1 calc R U . . .
H80B H 1.140699 1.907817 -0.032900 0.052 Uiso 1 1 calc R U . . .
C94 C 1.1122(3) 2.1437(7) -0.1191(4) 0.046(3) Uani 1 1 d . . . . .
O25 O 1.5297(2) 2.2999(6) -0.0203(4) 0.080(3) Uani 1 1 d . . . . .
N2 N 1.2258(4) 2.2113(8) 0.0501(5) 0.079(4) Uani 1 1 d . . . . .
C3 C 1.3869(3) 1.8719(6) -0.0080(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 1.404242 1.838074 0.012070 0.050 Uiso 1 1 calc R U . . .
C98 C 1.3490(2) 2.3983(5) 0.2016(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 1.365192 2.429193 0.228962 0.039 Uiso 1 1 calc R U . . .
C86 C 1.1718(2) 2.1990(6) 0.0977(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 1.166463 2.174916 0.116752 0.044 Uiso 1 1 calc R U . . .
H86B H 1.158847 2.246493 0.084947 0.044 Uiso 1 1 calc R U . . .
C52 C 1.2963(3) 1.2692(7) -0.5743(5) 0.052(3) Uani 1 1 d . . . . .
H52 H 1.307245 1.313898 -0.573134 0.063 Uiso 1 1 calc R U . . .
C83 C 1.2065(3) 2.0600(5) -0.1494(3) 0.036(2) Uani 1 1 d . . . . .
C50 C 1.2884(3) 1.1721(6) -0.5353(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 1.3329(3) 1.2324(6) -0.2910(3) 0.036(2) Uani 1 1 d . . . . .
C2 C 1.3623(2) 1.8474(5) -0.0531(3) 0.034(2) Uani 1 1 d . . . . .
C81 C 1.1714(2) 1.9665(6) -0.0792(4) 0.039(2) Uani 1 1 d . . . . .
C51 C 1.3064(3) 1.2382(6) -0.5334(4) 0.048(3) Uani 1 1 d . . . . .
H51 H 1.324189 1.258973 -0.505463 0.057 Uiso 1 1 calc R U . . .
C6 C 1.3361(2) 1.9739(6) -0.0680(4) 0.040(2) Uani 1 1 d . . . . .
H6 H 1.319164 2.008333 -0.088393 0.047 Uiso 1 1 calc R U . . .
C96 C 1.2635(2) 2.2275(5) 0.1902(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 1.272442 2.233963 0.222614 0.038 Uiso 1 1 calc R U . . .
C93 C 1.3918(3) 2.3580(6) 0.1910(3) 0.041(2) Uani 1 1 d . . . . .
H93A H 1.403542 2.309855 0.195723 0.049 Uiso 1 1 calc R U . . .
H93B H 1.406912 2.392127 0.216754 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0337(2) 1.4529(6) -0.5064(3) 0.038(2) Uani 1 1 d . . . . .
C101 C 1.1670(3) 2.0624(6) 0.0661(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 1.159441 2.041398 0.083558 0.045 Uiso 1 1 calc R U . . .
C45 C 1.3406(3) 1.0829(7) -0.4169(4) 0.048(3) Uani 1 1 d . . . . .
H45 H 1.362914 1.072723 -0.393738 0.057 Uiso 1 1 calc R U . . .
C87 C 1.1430(2) 2.1698(6) 0.0158(4) 0.039(2) Uani 1 1 d . . . . .
C8 C 1.3612(3) 2.0779(5) -0.0064(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 1.355604 2.114285 -0.030555 0.050 Uiso 1 1 calc R U . . .
H8B H 1.383556 2.090032 0.020501 0.050 Uiso 1 1 calc R U . . .
C90 C 1.2755(2) 2.1180(5) 0.1641(3) 0.033(2) Uani 1 1 d . . . . .
C92 C 1.3549(3) 2.2668(6) 0.1924(4) 0.043(2) Uani 1 1 d . . . . .
C24 C 1.1845(2) 1.4940(6) -0.2697(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 1.170763 1.523601 -0.266050 0.049 Uiso 1 1 calc R U . . .
C4 C 1.3863(3) 1.9442(6) 0.0078(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 1.402738 1.958310 0.038269 0.050 Uiso 1 1 calc R U . . .
C99 C 1.1220(3) 2.0228(6) -0.1407(4) 0.041(2) Uani 1 1 d . . . . .
H99 H 1.104457 1.993111 -0.167728 0.049 Uiso 1 1 calc R U . . .
C22 C 1.1932(2) 1.3814(5) -0.3002(3) 0.035(2) Uani 1 1 d . . . . .
H22 H 1.184947 1.336244 -0.317874 0.042 Uiso 1 1 calc R U . . .
C46 C 1.3307(3) 1.1187(7) -0.4577(4) 0.046(3) Uani 1 1 d . . . . .
H46 H 1.346788 1.133606 -0.461285 0.055 Uiso 1 1 calc R U . . .
C29 C 1.0631(2) 1.4366(6) -0.4579(3) 0.037(2) Uani 1 1 d . . . . .
C79 C 1.2006(2) 1.9897(5) 0.0543(3) 0.036(2) Uani 1 1 d . . . . .
C11 C 1.2952(3) 2.1273(6) 0.0275(4) 0.042(2) Uani 1 1 d . . . . .
C49 C 1.2850(3) 1.0748(6) -0.4450(5) 0.052(3) Uani 1 1 d . . . . .
H49 H 1.269464 1.059832 -0.440380 0.062 Uiso 1 1 calc R U . . .
C27 C 1.0940(3) 1.3513(6) -0.3928(4) 0.044(3) Uani 1 1 d . . . . .
H27 H 1.097798 1.301592 -0.380396 0.053 Uiso 1 1 calc R U . . .
C31 C 1.1096(2) 1.4812(6) -0.3845(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 1.123885 1.521535 -0.366008 0.052 Uiso 1 1 calc R U . . .
C12 C 1.2840(3) 2.0905(6) -0.0133(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 1.261651 2.077301 -0.034127 0.051 Uiso 1 1 calc R U . . .
C7 C 1.3370(2) 1.8982(5) -0.0828(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 1.320364 1.882698 -0.112881 0.041 Uiso 1 1 calc R U . . .
C43 C 1.3078(3) 1.1798(6) -0.3080(4) 0.047(3) Uani 1 1 d . . . . .
H43 H 1.291569 1.187221 -0.303452 0.057 Uiso 1 1 calc R U . . .
C30 C 1.0852(3) 1.4942(6) -0.4297(4) 0.045(3) Uani 1 1 d . . . . .
H30 H 1.083199 1.543257 -0.441987 0.054 Uiso 1 1 calc R U . . .
C14 C 1.2713(3) 2.1538(7) 0.0366(4) 0.051(3) Uani 1 1 d . . . . .
C26 C 1.1374(2) 1.3978(7) -0.3157(3) 0.045(3) Uani 1 1 d . . . . .
H26A H 1.138275 1.342612 -0.309262 0.054 Uiso 1 1 calc R U . . .
H26B H 1.129487 1.424816 -0.300547 0.054 Uiso 1 1 calc R U . . .
C28 C 1.0683(3) 1.3636(6) -0.4389(4) 0.046(3) Uani 1 1 d . . . . .
H28 H 1.054451 1.322524 -0.457030 0.055 Uiso 1 1 calc R U . . .
C82 C 1.1644(3) 1.9820(6) -0.1521(4) 0.042(2) Uani 1 1 d . . . . .
H82A H 1.145869 1.960240 -0.181247 0.050 Uiso 1 1 calc R U . . .
H82B H 1.182203 1.943985 -0.137564 0.050 Uiso 1 1 calc R U . . .
C102 C 1.1459(3) 2.0309(6) 0.0163(3) 0.036(2) Uani 1 1 d . . . . .
H102 H 1.127716 1.997812 0.009853 0.043 Uiso 1 1 calc R U . . .
C85 C 1.2173(2) 2.2943(5) 0.1290(3) 0.035(2) Uani 1 1 d . . . . .
C42 C 1.3065(3) 1.1155(6) -0.3318(4) 0.049(3) Uani 1 1 d . . . . .
H42 H 1.288993 1.080452 -0.344191 0.059 Uiso 1 1 calc R U . . .
C53 C 1.2551(3) 1.1798(8) -0.6177(4) 0.057(3) Uani 1 1 d . . . . .
H53 H 1.237678 1.160848 -0.646475 0.068 Uiso 1 1 calc R U . . .
C47 C 1.2979(3) 1.1326(6) -0.4929(4) 0.040(2) Uani 1 1 d . . . . .
C84 C 1.2675(2) 2.3728(5) 0.1806(4) 0.034(2) Uani 1 1 d . . . . .
H84A H 1.277605 2.378775 0.213175 0.041 Uiso 1 1 calc R U . . .
H84B H 1.251668 2.414820 0.164215 0.041 Uiso 1 1 calc R U . . .
C55 C 1.4792(3) 1.6864(6) -0.0849(5) 0.054(3) Uani 1 1 d . . . . .
C59 C 1.4120(3) 2.0857(7) -0.1979(4) 0.055(3) Uani 1 1 d . . . . .
C63 C 1.5001(3) 2.3041(7) -0.0452(5) 0.063(4) Uani 1 1 d . . . . .
C41 C 1.3311(3) 1.1025(6) -0.3374(4) 0.045(3) Uani 1 1 d . . . . .
C54 C 1.2623(3) 1.1438(7) -0.5788(4) 0.050(3) Uani 1 1 d . . . . .
H54 H 1.250036 1.100967 -0.581370 0.060 Uiso 1 1 calc R U . . .
C65 C 1.5043(3) 2.1474(8) -0.1382(5) 0.061(3) Uani 1 1 d . . . . .
C9 C 1.3495(3) 2.1220(8) 0.0467(4) 0.058(3) Uani 1 1 d . . . . .
H9 H 1.372177 2.131905 0.067410 0.070 Uiso 1 1 calc R U . . .
C13 C 1.3060(3) 2.0731(6) -0.0232(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 1.298238 2.049114 -0.051045 0.054 Uiso 1 1 calc R U . . .
C56 C 1.4652(3) 1.7317(7) -0.1599(5) 0.056(3) Uani 1 1 d . . . . .
H56A H 1.468921 1.696484 -0.177306 0.067 Uiso 1 1 calc R U . . .
H56B H 1.442736 1.723329 -0.169738 0.067 Uiso 1 1 calc R U . . .
C91 C 1.3226(2) 2.2062(5) 0.2151(3) 0.034(2) Uani 1 1 d . . . . .
H91A H 1.329541 2.216527 0.246026 0.041 Uiso 1 1 calc R U . . .
H91B H 1.334755 2.160808 0.216650 0.041 Uiso 1 1 calc R U . . .
C5 C 1.3610(3) 1.9964(5) -0.0223(3) 0.035(2) Uani 1 1 d . . . . .
C100 C 1.1208(3) 2.0106(6) -0.0989(3) 0.041(2) Uani 1 1 d . . . . .
H100 H 1.102706 1.975437 -0.106814 0.049 Uiso 1 1 calc R U . . .
C44 C 1.3287(3) 1.0341(6) -0.3652(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 1.350223 1.009193 -0.349685 0.058 Uiso 1 1 calc R U . . .
H44B H 1.313032 0.996194 -0.368726 0.058 Uiso 1 1 calc R U . . .
C48 C 1.2744(3) 1.1081(7) -0.4860(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 1.251772 1.114535 -0.509298 0.060 Uiso 1 1 calc R U . . .
C73 C 1.4900(3) 1.8331(8) -0.1813(5) 0.063(4) Uani 1 1 d . . . . .
H73 H 1.489574 1.794830 -0.201683 0.075 Uiso 1 1 calc R U . . .
C39 C 1.3573(3) 1.2211(7) -0.2965(4) 0.053(3) Uani 1 1 d . . . . .
H39 H 1.374163 1.257538 -0.285216 0.064 Uiso 1 1 calc R U . . .
C61 C 1.4109(3) 2.2262(7) -0.1020(5) 0.057(3) Uani 1 1 d . . . . .
C67 C 1.5320(3) 1.9259(9) -0.1411(5) 0.059(3) Uani 1 1 d . . . . .
C78 C 1.4465(3) 2.3339(7) -0.0692(5) 0.065(4) Uani 1 1 d . . . . .
H78 H 1.437151 2.386318 -0.074377 0.078 Uiso 1 1 calc R U . . .
C15 C 1.2805(4) 2.2110(8) 0.0699(4) 0.064(4) Uani 1 1 d . . . . .
H15 H 1.302072 2.230608 0.088598 0.077 Uiso 1 1 calc R U . . .
C69 C 1.5623(3) 1.7804(8) -0.0351(5) 0.061(3) Uani 1 1 d . . . . .
C36 C 1.0332(3) 1.5157(8) -0.5303(4) 0.062(4) Uani 1 1 d . . . . .
H36 H 1.051682 1.547581 -0.517974 0.074 Uiso 1 1 calc R U . . .
C57 C 1.4424(3) 1.8634(7) -0.1877(4) 0.052(3) Uani 1 1 d . . . . .
C33 C 1.0047(3) 1.4075(6) -0.5279(4) 0.052(3) Uani 1 1 d . . . . .
H33 H 1.003998 1.364696 -0.512789 0.063 Uiso 1 1 calc R U . . .
C88 C 1.1059(3) 2.1035(8) -0.0594(4) 0.049(3) Uani 1 1 d . . . . .
H88A H 1.089859 2.064429 -0.065162 0.059 Uiso 1 1 calc R U . . .
H88B H 1.095085 2.153923 -0.067093 0.059 Uiso 1 1 calc R U . . .
C10 C 1.3287(3) 2.1407(8) 0.0584(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 1.337425 2.162164 0.087154 0.079 Uiso 1 1 calc R U . . .
C75 C 1.4527(3) 2.1130(8) -0.2080(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 1.447170 2.124955 -0.238370 0.073 Uiso 1 1 calc R U . . .
C35 C 1.0034(3) 1.5294(9) -0.5744(5) 0.067(4) Uani 1 1 d . . . . .
H35 H 1.003070 1.572453 -0.590261 0.081 Uiso 1 1 calc R U . . .
C71 C 1.5363(3) 1.6648(7) -0.0417(5) 0.059(3) Uani 1 1 d . . . . .
H71 H 1.547858 1.614678 -0.034210 0.071 Uiso 1 1 calc R U . . .
C34 C 0.9773(3) 1.4274(9) -0.5718(5) 0.065(4) Uani 1 1 d . . . . .
H34 H 0.958451 1.396373 -0.585828 0.078 Uiso 1 1 calc R U . . .
C60 C 1.4037(3) 2.2149(8) -0.1742(6) 0.077(5) Uani 1 1 d . . . . .
H60A H 1.397631 2.259279 -0.194369 0.093 Uiso 1 1 calc R U . . .
H60B H 1.383225 2.190257 -0.183094 0.093 Uiso 1 1 calc R U . . .
C76 C 1.4477(3) 2.1855(8) -0.1860(5) 0.067(4) Uani 1 1 d . . . . .
H76 H 1.440413 2.231558 -0.205869 0.080 Uiso 1 1 calc R U . . .
C62 C 1.5045(3) 1.6225(8) -0.0107(6) 0.077(5) Uani 1 1 d . . . . .
H62A H 1.515934 1.572801 -0.002485 0.092 Uiso 1 1 calc R U . . .
H62B H 1.481363 1.611871 -0.024339 0.092 Uiso 1 1 calc R U . . .
C77 C 1.4446(3) 2.3047(7) -0.1109(5) 0.063(4) Uani 1 1 d . . . . .
H77 H 1.437486 2.345583 -0.133899 0.076 Uiso 1 1 calc R U . . .
C74 C 1.4767(3) 1.9118(8) -0.2056(5) 0.059(3) Uani 1 1 d . . . . .
H74 H 1.470330 1.910595 -0.237000 0.071 Uiso 1 1 calc R U . . .
C40 C 1.3567(3) 1.1549(7) -0.3188(4) 0.056(3) Uani 1 1 d . . . . .
H40 H 1.373801 1.145974 -0.321202 0.067 Uiso 1 1 calc R U . . .
C66 C 1.5050(4) 2.0472(8) -0.1853(6) 0.072(4) Uani 1 1 d . . . . .
H66A H 1.527986 2.064093 -0.167582 0.086 Uiso 1 1 calc R U . . .
H66B H 1.495291 2.053560 -0.217734 0.086 Uiso 1 1 calc R U . . .
C72 C 1.5235(3) 1.6929(7) -0.0890(6) 0.066(4) Uani 1 1 d . . . . .
H72 H 1.525368 1.652274 -0.106347 0.079 Uiso 1 1 calc R U . . .
C70 C 1.4159(3) 2.2853(8) -0.0372(6) 0.087(6) Uani 1 1 d . . . . .
H70A H 1.406890 2.337271 -0.041772 0.104 Uiso 1 1 calc R U . . .
H70B H 1.398105 2.248456 -0.047498 0.104 Uiso 1 1 calc R U . . .
C17 C 1.2173(4) 2.1570(10) 0.0194(6) 0.083(4) Uani 1 1 d . U . . .
H17 H 1.195471 2.138874 0.001435 0.099 Uiso 1 1 calc R U . . .
C18 C 1.2396(4) 2.1250(8) 0.0124(6) 0.072(4) Uani 1 1 d . . . . .
H18 H 1.232964 2.084523 -0.008514 0.086 Uiso 1 1 calc R U . . .
C58 C 1.4231(3) 1.9815(9) -0.2335(4) 0.065(4) Uani 1 1 d . . . . .
H58A H 1.401908 1.961810 -0.242461 0.078 Uiso 1 1 calc R U . . .
H58B H 1.421448 1.988607 -0.261368 0.078 Uiso 1 1 calc R U . . .
C16 C 1.2565(4) 2.2372(9) 0.0739(5) 0.070(4) Uani 1 1 d . U . . .
H16 H 1.262451 2.276481 0.095274 0.085 Uiso 1 1 calc R U . . .
C64 C 1.4904(4) 2.2709(9) -0.1173(6) 0.084(5) Uani 1 1 d . . . . .
H64A H 1.514511 2.273670 -0.097149 0.100 Uiso 1 1 calc R U . . .
H64B H 1.482199 2.313849 -0.138955 0.100 Uiso 1 1 calc R U . . .
C95 C 1.2332(2) 2.1730(5) 0.1646(3) 0.034(2) Uani 1 1 d . . . . .
H95 H 1.227301 2.156070 0.184687 0.041 Uiso 1 1 calc R U . . .
C89 C 1.2260(2) 2.0348(5) 0.1333(3) 0.037(2) Uani 1 1 d . . . . .
H89A H 1.241584 1.993850 0.140030 0.044 Uiso 1 1 calc R U . . .
H89B H 1.216443 2.022261 0.149266 0.044 Uiso 1 1 calc R U . . .
N16 N 1.4782(2) 2.2797(6) -0.0895(4) 0.059(3) Uani 1 1 d . . . . .
N15 N 1.4813(3) 2.3324(6) -0.0315(4) 0.067(3) Uani 1 1 d . . . . .
N7 N 1.5062(2) 1.6587(6) -0.0446(4) 0.056(3) Uani 1 1 d . . . . .
N22 N 1.5585(2) 1.7265(6) -0.0111(4) 0.061(3) Uani 1 1 d . . . . .
N8 N 1.4886(2) 1.7127(6) -0.1107(4) 0.056(3) Uani 1 1 d . . . . .
N21 N 1.5444(3) 1.7589(6) -0.0802(5) 0.069(3) Uani 1 1 d . . . . .
C68 C 1.5471(4) 1.7927(9) -0.1141(6) 0.076(4) Uani 1 1 d . . . . .
H68A H 1.569182 1.814735 -0.098195 0.092 Uiso 1 1 calc R U . . .
H68B H 1.545176 1.751139 -0.133717 0.092 Uiso 1 1 calc R U . . .
C23 C 1.1728(2) 1.4264(5) -0.2952(3) 0.032(2) Uani 1 1 d . . . . .
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 34.90(14) . . ?
O7 U1 O8 69.9(2) . . ?
O7 U1 O12 79.7(2) . . ?
O7 U1 O10 141.7(2) . . ?
O7 U1 O16 147.1(2) . . ?
O8 U1 U3 36.24(15) . . ?
O8 U1 O12 149.1(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 142.5(2) . . ?
O12 U1 U3 112.83(15) . . ?
O12 U1 O16 67.4(2) . . ?
O1 U1 U3 101.8(2) . . ?
O1 U1 O7 92.2(3) . . ?
O1 U1 O8 95.4(3) . . ?
O1 U1 O12 91.3(3) . . ?
O1 U1 O2 176.4(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O16 90.3(3) . . ?
O2 U1 U3 81.8(2) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O12 87.7(3) . . ?
O2 U1 O10 90.8(3) . . ?
O2 U1 O16 86.1(3) . . ?
O10 U1 U3 107.87(16) . . ?
O10 U1 O12 138.6(2) . . ?
O10 U1 O16 71.2(2) . . ?
O16 U1 U3 168.0(2) . . ?
O7 U2 U3 35.08(14) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O13 85.5(2) . . ?
O7 U2 O9 72.7(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 C37 169.3(2) . . ?
O14 U2 U3 161.42(14) . . ?
O14 U2 C37 26.2(2) . . ?
O3 U2 U3 91.6(2) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O14 87.8(3) . . ?
O3 U2 O13 90.3(3) . . ?
O3 U2 O9 89.1(3) . . ?
O3 U2 O15 94.0(3) . . ?
O3 U2 C37 90.3(3) . . ?
O13 U2 U3 120.46(17) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.2(2) . . ?
O9 U2 U3 37.63(17) . . ?
O9 U2 O14 123.8(2) . . ?
O9 U2 O13 158.0(2) . . ?
O9 U2 O15 72.0(2) . . ?
O9 U2 C37 97.8(2) . . ?
O15 U2 U3 109.28(15) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.1(2) . . ?
O4 U2 U3 92.4(2) . . ?
O4 U2 O7 88.8(3) . . ?
O4 U2 O14 88.4(3) . . ?
O4 U2 O3 176.0(3) . . ?
O4 U2 O13 87.7(3) . . ?
O4 U2 O9 94.1(3) . . ?
O4 U2 O15 84.7(3) . . ?
O4 U2 C37 86.8(3) . . ?
C37 U2 U3 135.33(17) . . ?
U2 U3 U1 69.344(11) . . ?
O7 U3 U1 35.00(14) . . ?
O7 U3 U2 34.64(14) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O9 71.4(2) . . ?
O7 U3 O18 144.9(2) . . ?
O7 U3 O17 143.9(2) . . ?
O8 U3 U1 36.93(15) . . ?
O8 U3 U2 105.25(14) . . ?
O8 U3 O9 142.0(2) . . ?
O8 U3 O18 74.5(2) . . ?
O8 U3 O17 145.4(2) . . ?
O9 U3 U1 105.81(16) . . ?
O9 U3 U2 36.79(16) . . ?
O9 U3 O18 143.4(2) . . ?
O9 U3 O17 72.5(2) . . ?
O18 U3 U1 109.98(16) . . ?
O18 U3 U2 177.1(2) . . ?
O18 U3 O17 71.0(2) . . ?
O6 U3 U1 85.3(2) . . ?
O6 U3 U2 91.6(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.6(3) . . ?
O6 U3 O9 89.9(3) . . ?
O6 U3 O18 85.5(3) . . ?
O6 U3 O5 173.9(4) . . ?
O6 U3 O17 88.0(4) . . ?
O5 U3 U1 100.2(3) . . ?
O5 U3 U2 92.7(2) . . ?
O5 U3 O7 94.4(3) . . ?
O5 U3 O8 90.4(3) . . ?
O5 U3 O9 91.0(3) . . ?
O5 U3 O18 90.2(3) . . ?
O5 U3 O17 86.6(4) . . ?
O17 U3 U1 173.1(3) . . ?
O17 U3 U2 109.30(19) . . ?
U2 O7 U1 138.5(3) . . ?
U2 O7 U3 110.3(2) . . ?
U3 O7 U1 110.1(2) . . ?
C37 O14 U2 92.8(5) . . ?
U3 O8 U1 106.8(2) . . ?
C19 O12 U1 142.2(6) . . ?
C1 O10 U1 131.5(6) . . ?
C19 O13 U2 134.0(5) . . ?
U2 O9 U3 105.6(3) . . ?
C37 O15 U2 94.9(5) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.6 . . ?
H16A O16 H16B 104.2 . . ?
C55 O18 U3 126.8(7) . . ?
C97 N33 C91 121.2(7) . . ?
C92 N33 C97 112.6(8) . . ?
C92 N33 C91 122.3(8) . . ?
O12 C19 O13 117.7(7) . . ?
O12 C19 C20 123.6(7) . . ?
O13 C19 C20 118.7(7) . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
C97 N26 C84 121.0(8) 7_795 7_795 ?
C83 N26 C97 111.2(8) . 7_795 ?
C83 N26 C84 121.6(8) . 7_795 ?
C27 N3 C31 120.1(8) . . ?
C27 N3 C26 119.1(8) . . ?
C31 N3 C26 120.7(9) . . ?
C79 N38 C101 112.3(8) . . ?
C79 N38 C89 122.2(8) . . ?
C89 N38 C101 121.8(8) . . ?
C85 N28 C86 120.8(8) . . ?
C85 N28 C95 111.5(8) . . ?
C95 N28 C86 125.2(8) . . ?
C90 N32 C96 111.7(8) . . ?
C90 N32 C91 121.6(8) . . ?
C91 N32 C96 122.5(8) . . ?
U3 O17 H17A 109.3 . . ?
U3 O17 H17B 108.9 . . ?
H17A O17 H17B 104.5 . . ?
C9 N1 C8 117.4(9) . . ?
C13 N1 C8 121.5(9) . . ?
C13 N1 C9 121.0(9) . . ?
C45 N5 C44 117.6(10) . . ?
C49 N5 C45 121.6(10) . . ?
C49 N5 C44 120.6(9) . . ?
C35 N4 C34 115.5(11) . . ?
C93 N34 C98 123.2(9) . . ?
C92 N34 C98 112.0(8) . . ?
C92 N34 C93 123.3(9) . . ?
C67 N20 C73 113.0(12) . . ?
C67 N20 C68 123.5(11) . . ?
C68 N20 C73 122.7(11) . . ?
C67 N19 C74 112.5(12) . . ?
C67 N19 C66 121.7(11) . . ?
C74 N19 C66 125.2(12) . . ?
C57 N10 C74 111.1(10) . . ?
C57 N10 C58 122.0(10) . . ?
C58 N10 C74 123.4(11) . . ?
C96 N27 C84 123.4(8) . . ?
C85 N27 C96 113.2(8) . . ?
C85 N27 C84 122.4(8) . . ?
C59 N11 C75 113.5(12) . . ?
C59 N11 C58 124.5(11) . . ?
C58 N11 C75 121.3(11) . . ?
C65 N18 C75 115.3(12) . . ?
C65 N18 C66 121.0(12) . . ?
C75 N18 C66 120.8(12) . . ?
C81 N23 C80 121.5(9) . . ?
C81 N23 C100 112.3(8) . . ?
C100 N23 C80 123.2(9) . . ?
C65 N17 C76 112.9(12) . . ?
C65 N17 C64 119.2(11) . . ?
C76 N17 C64 122.8(12) . . ?
C87 N30 C102 113.5(8) . . ?
C87 N30 C88 120.8(9) . . ?
C88 N30 C102 122.6(10) . . ?
C59 N12 C60 124.7(11) . . ?
C59 N12 C76 110.8(12) . . ?
C76 N12 C60 121.5(11) . . ?
C90 N31 C95 111.5(8) . . ?
C90 N31 C89 122.9(8) . . ?
C89 N31 C95 124.5(8) . . ?
C81 N24 C99 112.9(8) . . ?
C81 N24 C82 123.4(9) . . ?
C99 N24 C82 122.6(9) . . ?
C83 N25 C98 112.7(8) . 7_795 ?
C83 N25 C82 122.9(8) . . ?
C82 N25 C98 119.1(8) . 7_795 ?
C86 N29 C101 123.1(8) . . ?
C87 N29 C86 122.2(8) . . ?
C87 N29 C101 113.7(8) . . ?
O14 C37 U2 61.0(5) . . ?
O14 C37 O15 119.9(8) . . ?
O14 C37 C38 121.5(8) . . ?
O15 C37 U2 59.0(5) . . ?
O15 C37 C38 118.6(8) . . ?
C38 C37 U2 175.2(7) . . ?
C79 N37 C80 120.9(8) . . ?
C79 N37 C102 113.0(8) . . ?
C102 N37 C80 125.2(8) . . ?
C52 N6 C53 117.3(10) . . ?
N33 C97 N26 113.9(7) . 7_795 ?
N33 C97 H97 111.3 . . ?
N33 C97 C98 103.5(7) . . ?
N26 C97 H97 111.3 7_795 . ?
N26 C97 C98 105.0(7) 7_795 . ?
C98 C97 H97 111.3 . . ?
C25 C20 C19 118.7(8) . . ?
C25 C20 C21 120.7(8) . . ?
C21 C20 C19 120.4(8) . . ?
C61 N14 C78 112.0(12) . . ?
C61 N14 C70 119.8(11) . . ?
C70 N14 C78 124.4(12) . . ?
C56 N9 C73 123.5(10) . . ?
C57 N9 C56 121.6(9) . . ?
C57 N9 C73 110.7(11) . . ?
C94 N35 C93 121.7(9) . 7_795 ?
C94 N35 C99 113.3(8) . . ?
C99 N35 C93 122.9(9) . 7_795 ?
C94 N36 C100 112.6(8) . . ?
C94 N36 C88 122.3(9) . . ?
C88 N36 C100 122.9(9) . . ?
C61 N13 C60 122.4(11) . . ?
C61 N13 C77 113.3(12) . . ?
C60 N13 C77 122.2(13) . . ?
O10 C1 C2 116.9(9) . . ?
O11 C1 O10 122.5(9) . . ?
O11 C1 C2 120.6(9) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(8) . . ?
C22 C21 H21 120.4 . . ?
N23 C80 N37 114.4(8) . . ?
N23 C80 H80A 108.7 . . ?
N23 C80 H80B 108.7 . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
O33 C94 N35 125.8(10) . . ?
O33 C94 N36 126.9(10) . . ?
N36 C94 N35 107.2(9) . . ?
C17 N2 C16 117.0(12) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.2(10) . . ?
N34 C98 N25 113.8(8) . 7_795 ?
N34 C98 C97 103.9(7) . . ?
N34 C98 H98 112.3 . . ?
N25 C98 C97 101.6(7) 7_795 . ?
N25 C98 H98 112.3 7_795 . ?
C97 C98 H98 112.3 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.2(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.8 . . ?
N6 C52 H52 116.7 . . ?
N6 C52 C51 126.6(11) . . ?
C51 C52 H52 116.7 . . ?
O28 C83 N26 124.6(10) . . ?
O28 C83 N25 126.5(10) . . ?
N25 C83 N26 108.9(8) . . ?
C51 C50 C47 121.1(10) . . ?
C54 C50 C51 118.0(10) . . ?
C54 C50 C47 120.9(9) . . ?
C43 C38 C37 120.3(9) . . ?
C43 C38 C39 120.7(9) . . ?
C39 C38 C37 118.9(9) . . ?
C3 C2 C1 121.4(9) . . ?
C7 C2 C1 119.9(9) . . ?
C7 C2 C3 118.7(9) . . ?
N23 C81 N24 108.5(9) . . ?
O27 C81 N23 126.5(10) . . ?
O27 C81 N24 125.0(10) . . ?
C52 C51 C50 116.6(11) . . ?
C52 C51 H51 121.7 . . ?
C50 C51 H51 121.7 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(9) . . ?
N32 C96 H96 111.7 . . ?
N32 C96 C95 103.4(7) . . ?
N27 C96 N32 115.0(7) . . ?
N27 C96 H96 111.7 . . ?
N27 C96 C95 102.6(7) . . ?
C95 C96 H96 111.7 . . ?
N34 C93 N35 114.6(8) . 7_795 ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
N35 C93 H93A 108.6 7_795 . ?
N35 C93 H93B 108.6 7_795 . ?
H93A C93 H93B 107.6 . . ?
C36 C32 C29 121.3(9) . . ?
C36 C32 C33 117.8(10) . . ?
C33 C32 C29 120.8(10) . . ?
N38 C101 N29 114.6(8) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 103.2(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 103.9(7) . . ?
C102 C101 H101 111.5 . . ?
N5 C45 H45 120.7 . . ?
N5 C45 C46 118.5(11) . . ?
C46 C45 H45 120.7 . . ?
O30 C87 N30 124.6(10) . . ?
O30 C87 N29 128.5(11) . . ?
N29 C87 N30 106.6(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.2(8) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
O31 C90 N32 125.6(9) . . ?
O31 C90 N31 125.4(9) . . ?
N32 C90 N31 108.9(8) . . ?
N33 C92 N34 107.9(9) . . ?
O32 C92 N33 125.7(10) . . ?
O32 C92 N34 126.4(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(9) . . ?
C5 C4 H4 120.2 . . ?
N24 C99 N35 116.1(9) . . ?
N24 C99 H99 111.4 . . ?
N24 C99 C100 102.8(8) . . ?
N35 C99 H99 111.4 . . ?
N35 C99 C100 103.0(8) . . ?
C100 C99 H99 111.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 120.0 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.1(10) . . ?
C47 C46 H46 119.0 . . ?
C30 C29 C32 121.8(9) . . ?
C30 C29 C28 117.1(9) . . ?
C28 C29 C32 121.0(9) . . ?
N38 C79 N37 106.9(8) . . ?
O26 C79 N38 126.4(9) . . ?
O26 C79 N37 126.7(10) . . ?
C12 C11 C14 120.7(10) . . ?
C10 C11 C12 117.6(10) . . ?
C10 C11 C14 121.7(10) . . ?
N5 C49 H49 119.3 . . ?
N5 C49 C48 121.3(10) . . ?
C48 C49 H49 119.3 . . ?
N3 C27 H27 119.7 . . ?
N3 C27 C28 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
N3 C31 H31 119.8 . . ?
N3 C31 C30 120.3(9) . . ?
C30 C31 H31 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(10) . . ?
C13 C12 H12 120.0 . . ?
C2 C7 C6 120.6(9) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.5(10) . . ?
C42 C43 H43 120.3 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(10) . . ?
C31 C30 H30 119.2 . . ?
C15 C14 C11 120.6(12) . . ?
C18 C14 C11 121.9(11) . . ?
C18 C14 C15 117.5(12) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.4(8) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N24 C82 N25 114.1(8) . . ?
N24 C82 H82A 108.7 . . ?
N24 C82 H82B 108.7 . . ?
N25 C82 H82A 108.7 . . ?
N25 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
N30 C102 C101 102.2(8) . . ?
N30 C102 H102 111.7 . . ?
N37 C102 N30 114.5(8) . . ?
N37 C102 C101 104.4(8) . . ?
N37 C102 H102 111.7 . . ?
C101 C102 H102 111.7 . . ?
O29 C85 N28 125.0(9) . . ?
O29 C85 N27 126.8(9) . . ?
N27 C85 N28 108.1(8) . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(10) . . ?
C41 C42 H42 119.6 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.9(11) . . ?
C54 C53 H53 119.1 . . ?
C46 C47 C50 120.5(9) . . ?
C46 C47 C48 116.8(10) . . ?
C48 C47 C50 122.6(10) . . ?
N26 C84 H84A 108.9 7_795 . ?
N26 C84 H84B 108.9 7_795 . ?
N27 C84 N26 113.3(7) . 7_795 ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
O18 C55 N7 125.7(13) . . ?
O18 C55 N8 125.5(12) . . ?
N7 C55 N8 108.8(10) . . ?
N11 C59 N12 110.7(12) . . ?
O20 C59 N11 127.3(13) . . ?
O20 C59 N12 122.0(13) . . ?
O25 C63 N16 129.2(14) . . ?
O25 C63 N15 123.9(14) . . ?
N16 C63 N15 106.8(10) . . ?
C42 C41 C44 120.3(10) . . ?
C40 C41 C42 118.6(9) . . ?
C40 C41 C44 121.1(10) . . ?
C50 C54 H54 120.3 . . ?
C53 C54 C50 119.5(11) . . ?
C53 C54 H54 120.3 . . ?
N18 C65 N17 105.9(11) . . ?
O24 C65 N18 127.8(14) . . ?
O24 C65 N17 126.3(14) . . ?
N1 C9 H9 119.7 . . ?
N1 C9 C10 120.6(11) . . ?
C10 C9 H9 119.7 . . ?
N1 C13 C12 120.9(10) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N9 C56 N8 113.2(10) . . ?
H56A C56 H56B 107.8 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
N33 C91 N32 114.0(8) . . ?
N33 C91 H91A 108.7 . . ?
N33 C91 H91B 108.7 . . ?
N32 C91 H91A 108.7 . . ?
N32 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C6 C5 C8 120.1(9) . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 C8 120.2(9) . . ?
N23 C100 N36 114.3(9) . . ?
N23 C100 C99 103.5(8) . . ?
N23 C100 H100 111.6 . . ?
N36 C100 C99 103.8(8) . . ?
N36 C100 H100 111.6 . . ?
C99 C100 H100 111.6 . . ?
N5 C44 C41 108.2(8) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C49 C48 C47 119.6(11) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N20 C73 H73 110.7 . . ?
N20 C73 C74 103.2(10) . . ?
N9 C73 N20 116.0(11) . . ?
N9 C73 H73 110.7 . . ?
N9 C73 C74 105.2(10) . . ?
C74 C73 H73 110.7 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(10) . . ?
C40 C39 H39 120.2 . . ?
O21 C61 N14 126.2(14) . . ?
O21 C61 N13 126.0(14) . . ?
N13 C61 N14 107.8(11) . . ?
O23 C67 N20 126.3(14) . . ?
O23 C67 N19 125.8(14) . . ?
N20 C67 N19 107.9(11) . . ?
N14 C78 H78 111.8 . . ?
N14 C78 C77 102.8(10) . . ?
C77 C78 H78 111.8 . . ?
N15 C78 N14 113.4(11) . . ?
N15 C78 H78 111.8 . . ?
N15 C78 C77 104.7(11) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.5(14) . . ?
C16 C15 H15 121.3 . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.4(14) . . ?
N22 C69 N21 109.7(12) . . ?
C32 C36 H36 121.6 . . ?
C32 C36 C35 116.8(12) . . ?
C35 C36 H36 121.6 . . ?
N10 C57 N9 109.3(10) . . ?
O19 C57 N10 127.4(12) . . ?
O19 C57 N9 123.3(12) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(11) . . ?
C34 C33 H33 120.5 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
N36 C88 N30 112.8(9) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C11 C10 C9 119.7(11) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N11 C75 H75 112.1 . . ?
N11 C75 C76 101.0(10) . . ?
N18 C75 N11 116.4(10) . . ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 102.0(11) . . ?
C76 C75 H75 112.1 . . ?
N4 C35 C36 127.1(13) . . ?
N4 C35 H35 116.4 . . ?
C36 C35 H35 116.4 . . ?
C72 C71 H71 111.9 . . ?
N7 C71 H71 111.9 . . ?
N7 C71 C72 103.0(10) . . ?
N22 C71 H71 111.9 . . ?
N22 C71 C72 104.0(10) . . ?
N22 C71 N7 113.4(10) . . ?
N4 C34 C33 123.7(12) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
N13 C60 N12 114.2(11) . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N17 C76 N12 114.5(12) . . ?
N17 C76 C75 103.4(11) . . ?
N17 C76 H76 111.5 . . ?
N12 C76 C75 103.8(10) . . ?
N12 C76 H76 111.5 . . ?
C75 C76 H76 111.5 . . ?
H62A C62 H62B 107.5 . . ?
N15 C62 H62A 108.5 5_895 . ?
N15 C62 H62B 108.5 5_895 . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
N7 C62 N15 115.1(10) . 5_895 ?
N13 C77 C78 103.4(12) . . ?
N13 C77 H77 112.3 . . ?
N13 C77 N16 113.9(10) . . ?
C78 C77 H77 112.3 . . ?
N16 C77 C78 102.0(10) . . ?
N16 C77 H77 112.3 . . ?
N19 C74 N10 113.7(10) . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 112.0 . . ?
N10 C74 C73 103.2(10) . . ?
N10 C74 H74 112.0 . . ?
C73 C74 H74 112.0 . . ?
C41 C40 C39 120.8(11) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N19 C66 H66A 108.8 . . ?
N19 C66 H66B 108.8 . . ?
N18 C66 N19 113.7(10) . . ?
N18 C66 H66A 108.8 . . ?
N18 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C71 C72 H72 111.3 . . ?
N8 C72 C71 104.0(10) . . ?
N8 C72 H72 111.3 . . ?
N21 C72 C71 104.0(11) . . ?
N21 C72 H72 111.3 . . ?
N21 C72 N8 114.4(10) . . ?
N14 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
N22 C70 N14 113.7(10) 5_895 . ?
N22 C70 H70A 108.8 5_895 . ?
N22 C70 H70B 108.8 5_895 . ?
N2 C17 H17 118.6 . . ?
N2 C17 C18 122.8(15) . . ?
C18 C17 H17 118.6 . . ?
C14 C18 C17 119.5(14) . . ?
C14 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
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 . . ?
N2 C16 C15 125.5(14) . . ?
N2 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N16 C64 N17 112.7(11) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
N28 C95 N31 114.0(8) . . ?
N28 C95 C96 104.3(7) . . ?
N28 C95 H95 111.3 . . ?
N31 C95 C96 104.3(8) . . ?
N31 C95 H95 111.3 . . ?
C96 C95 H95 111.3 . . ?
N38 C89 N31 112.9(8) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C63 N16 C77 113.5(11) . . ?
C63 N16 C64 117.9(11) . . ?
C77 N16 C64 120.2(12) . . ?
C63 N15 C78 111.5(12) . . ?
C63 N15 C62 123.2(11) . 5_895 ?
C78 N15 C62 122.6(11) . 5_895 ?
C55 N7 C71 112.3(11) . . ?
C55 N7 C62 123.0(10) . . ?
C62 N7 C71 124.5(11) . . ?
C69 N22 C71 110.4(12) . . ?
C69 N22 C70 120.6(11) . 5_895 ?
C70 N22 C71 122.9(11) 5_895 . ?
C55 N8 C56 123.6(9) . . ?
C55 N8 C72 110.7(11) . . ?
C56 N8 C72 122.3(10) . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.8(12) . . ?
C68 N21 C72 123.8(13) . . ?
N20 C68 N21 116.7(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 C26 119.8(9) . . ?
C22 C23 C26 119.5(9) . . ?
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 3.7214(6) . ?
U1 O7 2.273(6) . ?
U1 O8 2.336(6) . ?
U1 O12 2.447(6) . ?
U1 O1 1.774(6) . ?
U1 O2 1.783(6) . ?
U1 O10 2.401(6) . ?
U1 O16 2.460(7) . ?
U2 U3 3.7003(5) . ?
U2 O7 2.242(6) . ?
U2 O14 2.521(6) . ?
U2 O3 1.775(7) . ?
U2 O13 2.338(6) . ?
U2 O9 2.301(7) . ?
U2 O15 2.476(7) . ?
U2 O4 1.757(7) . ?
U2 C37 2.879(9) . ?
U3 O7 2.267(6) . ?
U3 O8 2.298(6) . ?
U3 O9 2.345(7) . ?
U3 O18 2.491(7) . ?
U3 O6 1.778(8) . ?
U3 O5 1.780(9) . ?
U3 O17 2.536(9) . ?
O22 C69 1.251(15) . ?
O14 C37 1.272(10) . ?
O12 C19 1.261(9) . ?
O10 C1 1.283(12) . ?
O13 C19 1.303(9) . ?
O15 C37 1.273(11) . ?
O16 H16A 0.8539 . ?
O16 H16B 0.8542 . ?
O18 C55 1.209(13) . ?
O29 C85 1.228(11) . ?
O11 C1 1.231(12) . ?
N33 C97 1.435(11) . ?
N33 C92 1.356(13) . ?
N33 C91 1.437(12) . ?
C19 C20 1.430(10) . ?
C25 H25 0.9300 . ?
C25 C20 1.373(12) . ?
C25 C24 1.395(13) . ?
N26 C97 1.451(12) 7_795 ?
N26 C83 1.374(12) . ?
N26 C84 1.454(12) 7_795 ?
N3 C27 1.334(13) . ?
N3 C31 1.347(12) . ?
N3 C26 1.480(12) . ?
N38 C101 1.440(12) . ?
N38 C79 1.379(12) . ?
N38 C89 1.431(12) . ?
O26 C79 1.214(12) . ?
O31 C90 1.210(11) . ?
N28 C86 1.461(11) . ?
N28 C85 1.375(12) . ?
N28 C95 1.438(12) . ?
N32 C96 1.467(12) . ?
N32 C90 1.363(12) . ?
N32 C91 1.459(12) . ?
O33 C94 1.200(13) . ?
O17 H17A 0.8505 . ?
O17 H17B 0.8497 . ?
N1 C8 1.519(12) . ?
N1 C9 1.338(13) . ?
N1 C13 1.296(13) . ?
N5 C45 1.341(14) . ?
N5 C49 1.334(15) . ?
N5 C44 1.498(14) . ?
N4 C35 1.289(17) . ?
N4 C34 1.338(18) . ?
O23 C67 1.232(14) . ?
N34 C98 1.431(12) . ?
N34 C93 1.413(13) . ?
N34 C92 1.375(13) . ?
N20 C73 1.447(15) . ?
N20 C67 1.346(16) . ?
N20 C68 1.405(17) . ?
N19 C67 1.363(17) . ?
N19 C74 1.445(16) . ?
N19 C66 1.473(17) . ?
N10 C57 1.356(15) . ?
N10 C74 1.469(15) . ?
N10 C58 1.416(16) . ?
N27 C96 1.441(11) . ?
N27 C85 1.354(12) . ?
N27 C84 1.447(12) . ?
N11 C59 1.317(16) . ?
N11 C75 1.470(15) . ?
N11 C58 1.457(17) . ?
N18 C65 1.364(17) . ?
N18 C75 1.440(15) . ?
N18 C66 1.440(17) . ?
O32 C92 1.232(12) . ?
N23 C80 1.438(13) . ?
N23 C81 1.357(13) . ?
N23 C100 1.436(13) . ?
N17 C65 1.407(17) . ?
N17 C76 1.439(16) . ?
N17 C64 1.477(17) . ?
N30 C87 1.395(14) . ?
N30 C102 1.461(12) . ?
N30 C88 1.446(13) . ?
N12 C59 1.367(16) . ?
N12 C60 1.460(17) . ?
N12 C76 1.456(16) . ?
N31 C90 1.382(12) . ?
N31 C95 1.448(11) . ?
N31 C89 1.444(12) . ?
O28 C83 1.233(11) . ?
N24 C81 1.370(13) . ?
N24 C99 1.427(13) . ?
N24 C82 1.429(13) . ?
O19 C57 1.226(13) . ?
O27 C81 1.219(12) . ?
N25 C98 1.487(12) 7_795 ?
N25 C83 1.338(13) . ?
N25 C82 1.457(12) . ?
O30 C87 1.198(12) . ?
O21 C61 1.218(14) . ?
O24 C65 1.181(14) . ?
O20 C59 1.227(14) . ?
N29 C86 1.449(12) . ?
N29 C101 1.461(12) . ?
N29 C87 1.350(13) . ?
C37 C38 1.514(13) . ?
N37 C80 1.440(12) . ?
N37 C79 1.384(12) . ?
N37 C102 1.409(13) . ?
N6 C52 1.306(15) . ?
N6 C53 1.367(16) . ?
C97 H97 0.9800 . ?
C97 C98 1.531(13) . ?
C20 C21 1.391(12) . ?
N14 C61 1.368(16) . ?
N14 C78 1.455(16) . ?
N14 C70 1.44(2) . ?
N9 C56 1.430(16) . ?
N9 C73 1.431(14) . ?
N9 C57 1.391(15) . ?
N35 C94 1.395(14) . ?
N35 C93 1.455(12) 7_795 ?
N35 C99 1.443(13) . ?
N36 C94 1.381(13) . ?
N36 C100 1.453(13) . ?
N36 C88 1.437(12) . ?
N13 C61 1.353(18) . ?
N13 C60 1.411(19) . ?
N13 C77 1.435(15) . ?
C1 C2 1.483(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O25 C63 1.194(14) . ?
N2 C17 1.31(2) . ?
N2 C16 1.313(19) . ?
C3 H3 0.9300 . ?
C3 C2 1.397(14) . ?
C3 C4 1.374(13) . ?
C98 H98 0.9800 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.356(16) . ?
C50 C51 1.426(14) . ?
C50 C47 1.473(15) . ?
C50 C54 1.401(15) . ?
C38 C43 1.366(14) . ?
C38 C39 1.365(14) . ?
C2 C7 1.376(13) . ?
C51 H51 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.417(13) . ?
C6 C5 1.406(14) . ?
C96 H96 0.9800 . ?
C96 C95 1.537(13) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C32 C29 1.496(13) . ?
C32 C36 1.374(16) . ?
C32 C33 1.404(14) . ?
C101 H101 0.9800 . ?
C101 C102 1.541(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.511(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.563(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(15) . ?
C29 C30 1.376(13) . ?
C29 C28 1.378(14) . ?
C11 C12 1.380(14) . ?
C11 C14 1.495(15) . ?
C11 C10 1.372(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.366(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.352(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(14) . ?
C7 H7 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.380(13) . ?
C30 H30 0.9300 . ?
C14 C15 1.401(17) . ?
C14 C18 1.371(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.542(13) . ?
C28 H28 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C102 H102 0.9800 . ?
C42 H42 0.9300 . ?
C42 C41 1.386(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(16) . ?
C47 C48 1.413(14) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C55 N7 1.351(15) . ?
C55 N8 1.356(17) . ?
C63 N16 1.359(17) . ?
C63 N15 1.395(17) . ?
C41 C44 1.504(13) . ?
C41 C40 1.371(16) . ?
C54 H54 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.383(16) . ?
C13 H13 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.466(16) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C100 H100 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C48 H48 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.531(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(15) . ?
C78 H78 0.9800 . ?
C78 C77 1.54(2) . ?
C78 N15 1.434(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(18) . ?
C69 N22 1.357(17) . ?
C69 N21 1.362(18) . ?
C36 H36 0.9300 . ?
C36 C35 1.408(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C10 H10 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.58(2) . ?
C35 H35 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C71 N7 1.459(14) . ?
C71 N22 1.452(15) . ?
C34 H34 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C76 H76 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N15 1.462(18) 5_895 ?
C62 N7 1.424(19) . ?
C77 H77 0.9800 . ?
C77 N16 1.442(15) . ?
C74 H74 0.9800 . ?
C40 H40 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C72 H72 0.9800 . ?
C72 N8 1.469(13) . ?
C72 N21 1.445(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 N22 1.435(19) 5_895 ?
C17 H17 0.9300 . ?
C17 C18 1.404(19) . ?
C18 H18 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C16 H16 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 N16 1.466(19) . ?
C95 H95 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N21 C68 1.437(19) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.9(13) . . . . ?
U1 O12 C19 C20 148.6(7) . . . . ?
U1 O10 C1 O11 4.7(16) . . . . ?
U1 O10 C1 C2 -178.0(6) . . . . ?
U2 O14 C37 O15 -2.8(9) . . . . ?
U2 O14 C37 C38 175.2(7) . . . . ?
U2 O13 C19 O12 -31.8(11) . . . . ?
U2 O13 C19 C20 145.8(7) . . . . ?
U2 O15 C37 O14 2.8(9) . . . . ?
U2 O15 C37 C38 -175.2(7) . . . . ?
U3 O18 C55 N7 -90.3(14) . . . . ?
U3 O18 C55 N8 88.5(13) . . . . ?
O22 C69 N22 C71 -177.3(11) . . . . ?
O22 C69 N22 C70 -23.9(19) . . . 5_895 ?
O22 C69 N21 C72 -174.7(10) . . . . ?
O22 C69 N21 C68 9.1(19) . . . . ?
O14 C37 C38 C43 -1.4(14) . . . . ?
O14 C37 C38 C39 179.9(10) . . . . ?
O12 C19 C20 C25 -29.0(12) . . . . ?
O12 C19 C20 C21 156.2(8) . . . . ?
O10 C1 C2 C3 -174.4(9) . . . . ?
O10 C1 C2 C7 4.0(14) . . . . ?
O13 C19 C20 C25 153.6(8) . . . . ?
O13 C19 C20 C21 -21.2(12) . . . . ?
O15 C37 C38 C43 176.6(10) . . . . ?
O15 C37 C38 C39 -2.2(14) . . . . ?
O18 C55 N7 C71 178.4(10) . . . . ?
O18 C55 N7 C62 2.8(18) . . . . ?
O18 C55 N8 C56 -12.1(17) . . . . ?
O18 C55 N8 C72 -171.6(10) . . . . ?
O11 C1 C2 C3 2.9(16) . . . . ?
O11 C1 C2 C7 -178.7(10) . . . . ?
N33 C97 C98 N34 -1.3(9) . . . . ?
N33 C97 C98 N25 117.0(7) . . . 7_795 ?
C19 C20 C21 C22 175.0(8) . . . . ?
C25 C20 C21 C22 0.3(14) . . . . ?
C25 C24 C23 C22 1.2(15) . . . . ?
C25 C24 C23 C26 177.0(9) . . . . ?
N26 C97 C98 N34 -121.0(8) 7_795 . . . ?
N26 C97 C98 N25 -2.7(9) 7_795 . . 7_795 ?
N3 C27 C28 C29 1.8(17) . . . . ?
N3 C31 C30 C29 1.6(18) . . . . ?
N3 C26 C23 C24 105.5(11) . . . . ?
N3 C26 C23 C22 -78.6(12) . . . . ?
N38 C101 C102 N30 -117.0(8) . . . . ?
N38 C101 C102 N37 2.5(9) . . . . ?
N32 C96 C95 N28 -116.7(8) . . . . ?
N32 C96 C95 N31 3.1(9) . . . . ?
N1 C8 C5 C6 80.7(12) . . . . ?
N1 C8 C5 C4 -102.1(12) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N5 C45 C46 C47 -1.7(17) . . . . ?
N5 C49 C48 C47 -1.5(17) . . . . ?
N20 C73 C74 N19 -2.8(11) . . . . ?
N20 C73 C74 N10 -121.4(10) . . . . ?
N27 C96 C95 N28 3.2(9) . . . . ?
N27 C96 C95 N31 123.0(8) . . . . ?
N11 C75 C76 N17 118.7(10) . . . . ?
N11 C75 C76 N12 -1.2(12) . . . . ?
N18 C75 C76 N17 -1.6(12) . . . . ?
N18 C75 C76 N12 -121.5(10) . . . . ?
N17 C64 N16 C63 133.5(12) . . . . ?
N17 C64 N16 C77 -80.4(15) . . . . ?
N24 C99 C100 N23 0.6(10) . . . . ?
N24 C99 C100 N36 120.3(9) . . . . ?
N29 C101 C102 N30 2.8(10) . . . . ?
N29 C101 C102 N37 122.4(8) . . . . ?
C37 C38 C43 C42 179.7(10) . . . . ?
C37 C38 C39 C40 177.8(11) . . . . ?
N6 C52 C51 C50 -3.3(18) . . . . ?
N6 C53 C54 C50 0.4(19) . . . . ?
C97 N33 C92 N34 -5.0(12) . . . . ?
C97 N33 C92 O32 175.0(11) . . . . ?
C97 N33 C91 N32 78.9(11) . . . . ?
C97 N26 C83 O28 175.6(9) 7_795 . . . ?
C97 N26 C83 N25 -6.5(10) 7_795 . . . ?
C20 C25 C24 C23 -2.7(15) . . . . ?
C20 C21 C22 C23 -1.8(14) . . . . ?
N14 C78 C77 N13 7.7(11) . . . . ?
N14 C78 C77 N16 -110.7(10) . . . . ?
N14 C78 N15 C63 109.8(13) . . . . ?
N14 C78 N15 C62 -88.6(15) . . . 5_895 ?
N9 C56 N8 C55 122.5(11) . . . . ?
N9 C56 N8 C72 -80.3(13) . . . . ?
N9 C73 C74 N19 119.2(10) . . . . ?
N9 C73 C74 N10 0.6(12) . . . . ?
N35 C99 C100 N23 -120.4(9) . . . . ?
N35 C99 C100 N36 -0.8(10) . . . . ?
N13 C77 N16 C63 -123.4(13) . . . . ?
N13 C77 N16 C64 89.2(15) . . . . ?
C1 C2 C7 C6 -178.0(9) . . . . ?
C21 C22 C23 C24 1.1(14) . . . . ?
C21 C22 C23 C26 -174.8(8) . . . . ?
C80 N23 C81 N24 164.3(9) . . . . ?
C80 N23 C81 O27 -16.1(16) . . . . ?
C80 N23 C100 N36 84.8(12) . . . . ?
C80 N23 C100 C99 -163.0(9) . . . . ?
C80 N37 C79 N38 -172.8(8) . . . . ?
C80 N37 C79 O26 5.9(15) . . . . ?
C80 N37 C102 N30 -79.7(12) . . . . ?
C80 N37 C102 C101 169.4(9) . . . . ?
C94 N35 C99 N24 -112.8(10) . . . . ?
C94 N35 C99 C100 -1.4(12) . . . . ?
C94 N36 C100 N23 114.6(10) . . . . ?
C94 N36 C100 C99 2.7(12) . . . . ?
C94 N36 C88 N30 -115.6(12) . . . . ?
O25 C63 N16 C77 -171.4(14) . . . . ?
O25 C63 N16 C64 -23(2) . . . . ?
O25 C63 N15 C78 177.3(13) . . . . ?
O25 C63 N15 C62 16(2) . . . 5_895 ?
N2 C17 C18 C14 -4(2) . . . . ?
C3 C2 C7 C6 0.4(15) . . . . ?
C3 C4 C5 C6 1.1(15) . . . . ?
C3 C4 C5 C8 -176.1(9) . . . . ?
C98 N34 C93 N35 -81.0(12) . . . 7_795 ?
C98 N34 C92 N33 4.1(12) . . . . ?
C98 N34 C92 O32 -175.9(11) . . . . ?
C98 N25 C83 N26 8.5(11) 7_795 . . . ?
C98 N25 C83 O28 -173.6(9) 7_795 . . . ?
C98 N25 C82 N24 -88.2(11) 7_795 . . . ?
C86 N28 C85 O29 -9.3(15) . . . . ?
C86 N28 C85 N27 167.5(8) . . . . ?
C86 N28 C95 N31 80.2(11) . . . . ?
C86 N28 C95 C96 -166.8(8) . . . . ?
C86 N29 C101 N38 -81.6(11) . . . . ?
C86 N29 C101 C102 166.6(8) . . . . ?
C86 N29 C87 N30 -168.6(8) . . . . ?
C86 N29 C87 O30 5.2(15) . . . . ?
C52 N6 C53 C54 -2.3(18) . . . . ?
C83 N25 C82 N24 119.3(10) . . . . ?
C50 C47 C48 C49 -177.2(10) . . . . ?
C38 C43 C42 C41 2.1(19) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C2 C3 C4 C5 -1.9(16) . . . . ?
C81 N23 C80 N37 117.5(11) . . . . ?
C81 N23 C100 N36 -114.6(9) . . . . ?
C81 N23 C100 C99 -2.5(11) . . . . ?
C81 N24 C99 N35 113.0(10) . . . . ?
C81 N24 C99 C100 1.4(11) . . . . ?
C81 N24 C82 N25 -111.1(11) . . . . ?
C51 C50 C47 C46 -42.7(15) . . . . ?
C51 C50 C47 C48 136.6(11) . . . . ?
C51 C50 C54 C53 0.3(17) . . . . ?
C96 N32 C90 O31 -174.3(9) . . . . ?
C96 N32 C90 N31 3.8(11) . . . . ?
C96 N32 C91 N33 -84.7(10) . . . . ?
C96 N27 C85 O29 174.2(9) . . . . ?
C96 N27 C85 N28 -2.6(11) . . . . ?
C96 N27 C84 N26 77.2(11) . . . 7_795 ?
C93 N34 C98 N25 82.4(11) . . . 7_795 ?
C93 N34 C98 C97 -168.0(8) . . . . ?
C93 N34 C92 N33 170.5(9) . . . . ?
C93 N34 C92 O32 -9.5(18) . . . . ?
C93 N35 C94 O33 -11.5(18) 7_795 . . . ?
C93 N35 C94 N36 166.8(9) 7_795 . . . ?
C93 N35 C99 N24 83.7(12) 7_795 . . . ?
C93 N35 C99 C100 -164.9(9) 7_795 . . . ?
C32 C29 C30 C31 172.9(10) . . . . ?
C32 C29 C28 C27 -174.6(10) . . . . ?
C32 C36 C35 N4 -1(2) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C101 N38 C79 O26 -173.8(9) . . . . ?
C101 N38 C79 N37 4.9(10) . . . . ?
C101 N38 C89 N31 -87.4(11) . . . . ?
C101 N29 C86 N28 82.1(11) . . . . ?
C101 N29 C87 N30 -0.1(11) . . . . ?
C101 N29 C87 O30 173.8(10) . . . . ?
C45 N5 C49 C48 -1.0(16) . . . . ?
C45 N5 C44 C41 92.1(12) . . . . ?
C45 C46 C47 C50 178.7(10) . . . . ?
C45 C46 C47 C48 -0.7(16) . . . . ?
C87 N30 C102 N37 -115.4(9) . . . . ?
C87 N30 C102 C101 -3.2(11) . . . . ?
C87 N30 C88 N36 115.3(11) . . . . ?
C87 N29 C86 N28 -110.4(10) . . . . ?
C87 N29 C101 N38 110.0(9) . . . . ?
C87 N29 C101 C102 -1.9(11) . . . . ?
C8 N1 C9 C10 174.6(12) . . . . ?
C8 N1 C13 C12 -174.5(9) . . . . ?
C90 N32 C96 N27 -115.4(9) . . . . ?
C90 N32 C96 C95 -4.3(10) . . . . ?
C90 N32 C91 N33 120.0(9) . . . . ?
C90 N31 C95 N28 112.0(9) . . . . ?
C90 N31 C95 C96 -1.1(10) . . . . ?
C90 N31 C89 N38 -107.1(10) . . . . ?
C92 N33 C97 N26 117.3(9) . . . 7_795 ?
C92 N33 C97 C98 3.9(10) . . . . ?
C92 N33 C91 N32 -125.1(10) . . . . ?
C92 N34 C98 N25 -111.2(10) . . . 7_795 ?
C92 N34 C98 C97 -1.6(11) . . . . ?
C92 N34 C93 N35 114.1(11) . . . 7_795 ?
C24 C25 C20 C19 -172.9(8) . . . . ?
C24 C25 C20 C21 1.9(14) . . . . ?
C4 C3 C2 C1 179.5(10) . . . . ?
C4 C3 C2 C7 1.1(16) . . . . ?
C99 N24 C81 N23 -3.0(12) . . . . ?
C99 N24 C81 O27 177.4(10) . . . . ?
C99 N24 C82 N25 82.1(13) . . . . ?
C99 N35 C94 O33 -175.2(11) . . . . ?
C99 N35 C94 N36 3.0(12) . . . . ?
C46 C47 C48 C49 2.3(16) . . . . ?
C29 C32 C36 C35 -175.1(11) . . . . ?
C29 C32 C33 C34 176.1(11) . . . . ?
C79 N38 C101 N29 -116.9(9) . . . . ?
C79 N38 C101 C102 -4.6(10) . . . . ?
C79 N38 C89 N31 116.0(10) . . . . ?
C79 N37 C80 N23 -111.8(10) . . . . ?
C79 N37 C102 N30 111.1(9) . . . . ?
C79 N37 C102 C101 0.3(10) . . . . ?
C11 C12 C13 N1 1.1(17) . . . . ?
C11 C14 C15 C16 174.9(11) . . . . ?
C11 C14 C18 C17 -174.2(12) . . . . ?
C49 N5 C45 C46 2.5(16) . . . . ?
C49 N5 C44 C41 -83.0(12) . . . . ?
C27 N3 C31 C30 2.8(16) . . . . ?
C27 N3 C26 C23 131.4(10) . . . . ?
C31 N3 C27 C28 -4.5(16) . . . . ?
C31 N3 C26 C23 -53.4(13) . . . . ?
C12 C11 C14 C15 -160.0(11) . . . . ?
C12 C11 C14 C18 18.5(17) . . . . ?
C12 C11 C10 C9 4.3(19) . . . . ?
C7 C6 C5 C8 177.6(9) . . . . ?
C7 C6 C5 C4 0.4(15) . . . . ?
C43 C38 C39 C40 -0.9(18) . . . . ?
C43 C42 C41 C44 -177.3(11) . . . . ?
C43 C42 C41 C40 0.1(18) . . . . ?
C30 C29 C28 C27 2.5(16) . . . . ?
C14 C11 C12 C13 173.7(10) . . . . ?
C14 C11 C10 C9 -173.7(12) . . . . ?
C14 C15 C16 N2 2(2) . . . . ?
C26 N3 C27 C28 170.8(10) . . . . ?
C26 N3 C31 C30 -172.4(10) . . . . ?
C28 C29 C30 C31 -4.2(17) . . . . ?
C82 N24 C81 N23 -170.9(9) . . . . ?
C82 N24 C81 O27 9.5(16) . . . . ?
C82 N24 C99 N35 -79.0(12) . . . . ?
C82 N24 C99 C100 169.4(9) . . . . ?
C82 N25 C83 N26 162.5(8) . . . . ?
C82 N25 C83 O28 -19.6(15) . . . . ?
C102 N30 C87 O30 -172.0(9) . . . . ?
C102 N30 C87 N29 2.2(11) . . . . ?
C102 N30 C88 N36 -86.1(13) . . . . ?
C102 N37 C80 N23 79.9(13) . . . . ?
C102 N37 C79 N38 -3.1(11) . . . . ?
C102 N37 C79 O26 175.6(10) . . . . ?
C85 N28 C86 N29 115.5(10) . . . . ?
C85 N28 C95 N31 -118.1(9) . . . . ?
C85 N28 C95 C96 -5.0(10) . . . . ?
C85 N27 C96 N32 111.0(9) . . . . ?
C85 N27 C96 C95 -0.5(10) . . . . ?
C85 N27 C84 N26 -114.6(10) . . . 7_795 ?
C42 C41 C44 N5 102.5(12) . . . . ?
C42 C41 C40 C39 -2.6(19) . . . . ?
C53 N6 C52 C51 3.9(18) . . . . ?
C47 C50 C51 C52 178.3(10) . . . . ?
C47 C50 C54 C53 -177.0(11) . . . . ?
C84 N26 C83 O28 23.1(14) 7_795 . . . ?
C84 N26 C83 N25 -159.0(8) 7_795 . . . ?
C84 N27 C96 N32 -79.9(11) . . . . ?
C84 N27 C96 C95 168.6(8) . . . . ?
C84 N27 C85 O29 5.0(15) . . . . ?
C84 N27 C85 N28 -171.9(8) . . . . ?
C59 N11 C75 N18 113.0(13) . . . . ?
C59 N11 C75 C76 3.6(13) . . . . ?
C59 N11 C58 N10 -110.2(13) . . . . ?
C59 N12 C60 N13 121.9(14) . . . . ?
C59 N12 C76 N17 -113.4(13) . . . . ?
C59 N12 C76 C75 -1.4(13) . . . . ?
C54 C50 C51 C52 1.0(16) . . . . ?
C54 C50 C47 C46 134.4(12) . . . . ?
C54 C50 C47 C48 -46.2(15) . . . . ?
C65 N18 C75 N11 -112.3(14) . . . . ?
C65 N18 C75 C76 -3.4(13) . . . . ?
C65 N18 C66 N19 110.9(14) . . . . ?
C65 N17 C76 N12 118.3(13) . . . . ?
C65 N17 C76 C75 6.1(13) . . . . ?
C65 N17 C64 N16 -126.2(13) . . . . ?
C9 N1 C8 C5 129.0(11) . . . . ?
C9 N1 C13 C12 2.3(17) . . . . ?
C13 N1 C8 C5 -54.1(13) . . . . ?
C13 N1 C9 C10 -2.3(19) . . . . ?
C56 N9 C73 N20 -86.0(15) . . . . ?
C56 N9 C73 C74 160.8(11) . . . . ?
C56 N9 C57 N10 -164.6(11) . . . . ?
C56 N9 C57 O19 15.0(18) . . . . ?
C91 N33 C97 N26 -84.5(10) . . . 7_795 ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 N34 -163.0(9) . . . . ?
C91 N33 C92 O32 17.1(17) . . . . ?
C91 N32 C96 N27 87.2(10) . . . . ?
C91 N32 C96 C95 -161.8(8) . . . . ?
C91 N32 C90 O31 -16.6(15) . . . . ?
C91 N32 C90 N31 161.5(8) . . . . ?
C5 C6 C7 C2 -1.1(15) . . . . ?
C100 N23 C80 N37 -83.7(13) . . . . ?
C100 N23 C81 N24 3.4(12) . . . . ?
C100 N23 C81 O27 -177.0(10) . . . . ?
C100 N36 C94 O33 174.7(12) . . . . ?
C100 N36 C94 N35 -3.6(12) . . . . ?
C100 N36 C88 N30 82.4(14) . . . . ?
C44 N5 C45 C46 -172.5(9) . . . . ?
C44 N5 C49 C48 173.9(10) . . . . ?
C44 C41 C40 C39 174.8(11) . . . . ?
C73 N20 C67 O23 -176.1(11) . . . . ?
C73 N20 C67 N19 4.0(14) . . . . ?
C73 N20 C68 N21 -78.1(17) . . . . ?
C73 N9 C56 N8 89.4(14) . . . . ?
C73 N9 C57 N10 -7.2(14) . . . . ?
C73 N9 C57 O19 172.5(11) . . . . ?
C39 C38 C43 C42 -1.6(18) . . . . ?
C61 N14 C78 C77 -8.9(12) . . . . ?
C61 N14 C78 N15 -121.4(12) . . . . ?
C61 N14 C70 N22 126.8(12) . . . 5_895 ?
C61 N13 C60 N12 -115.1(13) . . . . ?
C61 N13 C77 C78 -4.7(13) . . . . ?
C61 N13 C77 N16 105.1(14) . . . . ?
C67 N20 C73 N9 -115.0(13) . . . . ?
C67 N20 C73 C74 -0.6(13) . . . . ?
C67 N20 C68 N21 112.9(15) . . . . ?
C67 N19 C74 N10 116.5(12) . . . . ?
C67 N19 C74 C73 5.5(13) . . . . ?
C67 N19 C66 N18 -110.1(14) . . . . ?
C78 N14 C61 O21 -172.9(11) . . . . ?
C78 N14 C61 N13 6.4(13) . . . . ?
C78 N14 C70 N22 -76.8(15) . . . 5_895 ?
C78 C77 N16 C63 -12.7(13) . . . . ?
C78 C77 N16 C64 -160.2(10) . . . . ?
C15 C14 C18 C17 4.3(19) . . . . ?
C69 N21 C68 N20 -96.7(16) . . . . ?
C36 C32 C29 C30 23.2(16) . . . . ?
C36 C32 C29 C28 -159.8(12) . . . . ?
C36 C32 C33 C34 0.3(18) . . . . ?
C57 N10 C74 N19 -115.9(12) . . . . ?
C57 N10 C74 C73 -4.9(13) . . . . ?
C57 N10 C58 N11 109.9(13) . . . . ?
C57 N9 C56 N8 -116.1(12) . . . . ?
C57 N9 C73 N20 117.1(12) . . . . ?
C57 N9 C73 C74 3.8(13) . . . . ?
C33 C32 C29 C30 -152.4(11) . . . . ?
C33 C32 C29 C28 24.6(16) . . . . ?
C33 C32 C36 C35 0.6(18) . . . . ?
C88 N30 C87 O30 -11.5(15) . . . . ?
C88 N30 C87 N29 162.6(9) . . . . ?
C88 N30 C102 N37 84.6(11) . . . . ?
C88 N30 C102 C101 -163.2(9) . . . . ?
C88 N36 C94 O33 11.0(19) . . . . ?
C88 N36 C94 N35 -167.2(10) . . . . ?
C88 N36 C100 N23 -81.8(12) . . . . ?
C88 N36 C100 C99 166.2(9) . . . . ?
C10 C11 C12 C13 -4.4(17) . . . . ?
C10 C11 C14 C15 18.0(17) . . . . ?
C10 C11 C14 C18 -163.6(13) . . . . ?
C75 N11 C59 N12 -4.8(14) . . . . ?
C75 N11 C59 O20 175.5(11) . . . . ?
C75 N11 C58 N10 80.0(14) . . . . ?
C75 N18 C65 N17 7.2(14) . . . . ?
C75 N18 C65 O24 -174.5(13) . . . . ?
C75 N18 C66 N19 -89.4(15) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C71 C72 N8 C55 -10.9(12) . . . . ?
C71 C72 N8 C56 -170.6(10) . . . . ?
C71 C72 N21 C69 -12.5(12) . . . . ?
C71 C72 N21 C68 163.8(11) . . . . ?
C34 N4 C35 C36 0(2) . . . . ?
C60 N12 C59 N11 164.6(12) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C76 N17 85.2(15) . . . . ?
C60 N12 C76 C75 -162.9(12) . . . . ?
C60 N13 C61 O21 15.0(19) . . . . ?
C60 N13 C61 N14 -164.4(11) . . . . ?
C60 N13 C77 C78 159.0(10) . . . . ?
C60 N13 C77 N16 -91.2(15) . . . . ?
C76 N17 C65 N18 -8.2(14) . . . . ?
C76 N17 C65 O24 173.4(12) . . . . ?
C76 N17 C64 N16 81.1(17) . . . . ?
C76 N12 C59 N11 3.9(14) . . . . ?
C76 N12 C59 O20 -176.5(11) . . . . ?
C76 N12 C60 N13 -79.3(17) . . . . ?
C77 N13 C61 O21 178.6(11) . . . . ?
C77 N13 C61 N14 -0.7(13) . . . . ?
C77 N13 C60 N12 82.7(15) . . . . ?
C77 C78 N15 C63 -1.5(13) . . . . ?
C77 C78 N15 C62 160.2(12) . . . 5_895 ?
C74 N19 C67 O23 174.1(11) . . . . ?
C74 N19 C67 N20 -6.1(14) . . . . ?
C74 N19 C66 N18 79.7(17) . . . . ?
C74 N10 C57 O19 -172.0(12) . . . . ?
C74 N10 C57 N9 7.6(14) . . . . ?
C74 N10 C58 N11 -93.3(14) . . . . ?
C40 C41 C44 N5 -74.8(14) . . . . ?
C66 N19 C67 O23 2.7(19) . . . . ?
C66 N19 C67 N20 -177.4(11) . . . . ?
C66 N19 C74 N10 -72.5(16) . . . . ?
C66 N19 C74 C73 176.5(11) . . . . ?
C66 N18 C65 N17 168.0(11) . . . . ?
C66 N18 C65 O24 -14(2) . . . . ?
C66 N18 C75 N11 86.9(15) . . . . ?
C66 N18 C75 C76 -164.3(11) . . . . ?
C72 C71 N7 C55 -6.0(13) . . . . ?
C72 C71 N7 C62 169.4(11) . . . . ?
C72 C71 N22 C69 -6.7(12) . . . . ?
C72 C71 N22 C70 -159.4(11) . . . 5_895 ?
C72 N21 C68 N20 87.6(15) . . . . ?
C70 N14 C61 O21 -13.8(18) . . . . ?
C70 N14 C61 N13 165.6(11) . . . . ?
C70 N14 C78 C77 -166.9(11) . . . . ?
C70 N14 C78 N15 80.6(15) . . . . ?
C17 N2 C16 C15 -1(2) . . . . ?
C18 C14 C15 C16 -3.6(18) . . . . ?
C58 N10 C57 O19 -12.6(19) . . . . ?
C58 N10 C57 N9 167.0(11) . . . . ?
C58 N10 C74 N19 85.0(15) . . . . ?
C58 N10 C74 C73 -164.0(11) . . . . ?
C58 N11 C59 N12 -175.3(10) . . . . ?
C58 N11 C59 O20 5(2) . . . . ?
C58 N11 C75 N18 -76.1(15) . . . . ?
C58 N11 C75 C76 174.5(10) . . . . ?
C16 N2 C17 C18 2(2) . . . . ?
C64 N17 C65 N18 -163.5(11) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C76 N12 -87.5(15) . . . . ?
C64 N17 C76 C75 160.3(12) . . . . ?
C95 N28 C86 N29 -84.3(11) . . . . ?
C95 N28 C85 O29 -172.0(9) . . . . ?
C95 N28 C85 N27 4.9(11) . . . . ?
C95 N31 C90 O31 176.5(9) . . . . ?
C95 N31 C90 N32 -1.6(11) . . . . ?
C95 N31 C89 N38 85.4(11) . . . . ?
C89 N38 C101 N29 84.5(10) . . . . ?
C89 N38 C101 C102 -163.3(8) . . . . ?
C89 N38 C79 O26 -15.2(15) . . . . ?
C89 N38 C79 N37 163.5(8) . . . . ?
C89 N31 C90 O31 7.6(15) . . . . ?
C89 N31 C90 N32 -170.5(8) . . . . ?
C89 N31 C95 N28 -79.3(11) . . . . ?
C89 N31 C95 C96 167.6(8) . . . . ?
N16 C63 N15 C78 -6.2(14) . . . . ?
N16 C63 N15 C62 -167.8(11) . . . 5_895 ?
N15 C63 N16 C77 12.3(15) . . . . ?
N15 C63 N16 C64 160.6(11) . . . . ?
N15 C78 C77 N13 126.5(10) . . . . ?
N15 C78 C77 N16 8.0(12) . . . . ?
N15 C62 N7 C55 -109.8(13) 5_895 . . . ?
N15 C62 N7 C71 75.3(16) 5_895 . . . ?
N7 C55 N8 C56 166.8(10) . . . . ?
N7 C55 N8 C72 7.4(13) . . . . ?
N7 C71 C72 N8 9.6(12) . . . . ?
N7 C71 C72 N21 129.7(9) . . . . ?
N7 C71 N22 C69 -117.8(12) . . . . ?
N7 C71 N22 C70 89.5(14) . . . 5_895 ?
N22 C69 N21 C72 8.8(13) . . . . ?
N22 C69 N21 C68 -167.4(11) . . . . ?
N22 C71 C72 N8 -108.9(9) . . . . ?
N22 C71 C72 N21 11.2(11) . . . . ?
N22 C71 N7 C55 105.8(13) . . . . ?
N22 C71 N7 C62 -78.8(15) . . . . ?
N8 C55 N7 C71 -0.6(13) . . . . ?
N8 C55 N7 C62 -176.1(10) . . . . ?
N8 C72 N21 C69 100.3(14) . . . . ?
N8 C72 N21 C68 -83.4(16) . . . . ?
N21 C69 N22 C71 -1.0(13) . . . . ?
N21 C69 N22 C70 152.5(11) . . . 5_895 ?
N21 C72 N8 C55 -123.7(13) . . . . ?
N21 C72 N8 C56 76.6(16) . . . . ?
C68 N20 C73 N9 74.9(16) . . . . ?
C68 N20 C73 C74 -170.7(12) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 174.0(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.552 0.250 1085.7 211.8 ?
2 0.000 -0.424 0.750 1085.7 211.2 ?
3 0.192 0.330 0.191 58.4 27.6 ?
4 0.192 0.670 0.691 58.4 31.2 ?
5 0.308 0.170 0.809 58.4 29.4 ?
6 0.308 0.830 0.309 58.4 25.8 ?
7 0.500 0.219 0.750 1085.7 211.2 ?
8 0.500 0.170 0.250 1085.7 211.8 ?
9 0.692 0.170 0.691 58.4 31.2 ?
10 0.692 0.830 0.191 58.4 27.6 ?
11 0.808 0.330 0.309 58.4 25.8 ?
12 0.808 0.670 0.809 58.4 29.4 ?
