#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569138.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_1569138
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             2022-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.717(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.985(8)
_cell_length_b                   17.153(3)
_cell_length_c                   35.852(9)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    290.00
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.644
_cell_volume                     24641(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      290.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            152815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    4.024
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.8164.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         1.954
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28389
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+119.2429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23487
_reflns_number_total             28389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_290K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569138
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C96(H96), C97(H97), C95(H95), C102(H102), C98(H98), C99(H99), C73(H73),
 C100(H100), C101(H101), C76(H76), C77(H77), C74(H74), C72(H72), C71(H71),
 C75(H75), C70(H70)
3.c Secondary CH2 refined with riding coordinates:
 C94(H94A,H94B), C82(H82A,H82B), C88(H88A,H88B), C86(H86A,H86B), C80(H80A,
 H80B), C92(H92A,H92B), C60(H60A,H60B), C26(H26A,H26B), C8(H8A,H8B), C84(H84A,
 H84B), C90(H90A,H90B), C63(H63A,H63B), C44(H44A,H44B), C56(H56A,H56B),
 C69(H69A,H69B), C67(H67A,H67B), C61(H61A,H61B), C78(H78A,H78B), C65(H65A,H65B)
3.d Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C6(H6), C22(H22), C46(H46), C30(H30), C3(H3), C52(H52),
 C43(H43), C12(H12), C7(H7), C13(H13), C4(H4), C51(H51), C45(H45), C49(H49),
 C54(H54), C31(H31), C27(H27), C9(H9), C53(H53), C10(H10), C48(H48), C28(H28),
 C33(H33), C36(H36), C39(H39), C42(H42), C40(H40), C15(H15), C35(H35), C18(H18),
  C17(H17), C34(H34), C16(H16), C24(H24)
;
_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 0.33001(2) 0.36279(2) 0.34346(2) 0.02813(4) Uani 1 1 d . . . . .
U2 U 0.34330(2) 0.56784(2) 0.29191(2) 0.02893(4) Uani 1 1 d . . . . .
U3 U 0.40915(2) 0.42053(2) 0.36301(2) 0.04614(5) Uani 1 1 d . . . . .
O25 O 0.53414(10) -0.1459(3) 0.38866(16) 0.0793(12) Uani 1 1 d . . . . .
O12 O 0.28172(7) 0.43870(16) 0.28207(10) 0.0381(6) Uani 1 1 d . . . . .
O19 O 0.46956(9) 0.2999(3) 0.52464(17) 0.0841(13) Uani 1 1 d . . . . .
O18 O 0.45092(7) 0.31467(19) 0.40601(13) 0.0540(9) Uani 1 1 d . . . . .
O15 O 0.35920(7) 0.65145(17) 0.25168(11) 0.0436(7) Uani 1 1 d . . . . .
O21 O 0.41876(9) 0.1520(2) 0.31263(13) 0.0613(9) Uani 1 1 d . . . . .
O13 O 0.29329(7) 0.56439(17) 0.28444(11) 0.0412(7) Uani 1 1 d . . . . .
O20 O 0.38956(9) -0.0473(2) 0.29773(14) 0.0660(10) Uani 1 1 d . . . . .
O14 O 0.31316(7) 0.68651(16) 0.24182(10) 0.0398(7) Uani 1 1 d . . . . .
O30 O 0.27667(8) 0.54527(19) -0.06054(11) 0.0482(8) Uani 1 1 d . . . . .
O31 O 0.30442(9) 0.5694(2) 0.05914(13) 0.0606(10) Uani 1 1 d . . . . .
O32 O 0.27111(8) 0.48045(19) 0.11907(12) 0.0526(8) Uani 1 1 d . . . . .
O33 O 0.19994(8) 0.35274(17) 0.10370(12) 0.0464(7) Uani 1 1 d . . . . .
O26 O 0.29190(9) 0.07422(17) 0.15723(12) 0.0500(8) Uani 1 1 d . . . . .
O28 O 0.39652(10) 0.2915(2) 0.12210(13) 0.0616(10) Uani 1 1 d . . . . .
O16 O 0.27615(8) 0.3042(2) 0.31745(11) 0.0561(9) Uani 1 1 d . . . . .
H16A H 0.279644 0.263645 0.333817 0.084 Uiso 1 1 d R U . . .
H16B H 0.266104 0.286455 0.289697 0.084 Uiso 1 1 d R U . . .
O2 O 0.33126(8) 0.41720(16) 0.38671(11) 0.0432(7) Uani 1 1 d . . . . .
O10 O 0.34063(7) 0.24921(16) 0.38905(10) 0.0405(7) Uani 1 1 d . . . . .
O4 O 0.36112(8) 0.63041(17) 0.34096(11) 0.0469(7) Uani 1 1 d . . . . .
O3 O 0.32302(8) 0.51150(17) 0.24031(11) 0.0467(7) Uani 1 1 d . . . . .
O1 O 0.32584(8) 0.30574(16) 0.29863(10) 0.0408(7) Uani 1 1 d . . . . .
O5 O 0.39402(8) 0.3622(2) 0.31253(13) 0.0587(9) Uani 1 1 d . . . . .
O11 O 0.38465(10) 0.2831(2) 0.45983(13) 0.0731(12) Uani 1 1 d . . . . .
O6 O 0.42771(9) 0.4759(2) 0.41519(15) 0.0718(12) Uani 1 1 d . . . . .
N3 N 0.11244(8) 0.5919(2) 0.13208(12) 0.0394(8) Uani 1 1 d . . . . .
O24 O 0.56062(9) 0.0496(3) 0.38674(14) 0.0692(11) Uani 1 1 d . . . . .
N25 N 0.38675(10) 0.4143(2) 0.09012(14) 0.0472(9) Uani 1 1 d . . . . .
N36 N 0.35100(10) 0.5282(2) 0.06582(13) 0.0449(9) Uani 1 1 d . . . . .
N35 N 0.34929(9) 0.5106(2) 0.12535(13) 0.0453(9) Uani 1 1 d . . . . .
N26 N 0.38660(10) 0.3988(2) 0.15127(13) 0.0451(9) Uani 1 1 d . . . . .
N27 N 0.36760(9) 0.3444(2) 0.19398(13) 0.0411(8) Uani 1 1 d . . . . .
N34 N 0.32748(9) 0.4510(2) 0.16306(12) 0.0395(8) Uani 1 1 d . . . . .
N33 N 0.29487(8) 0.38217(19) 0.17381(12) 0.0349(7) Uani 1 1 d . . . . .
N28 N 0.33342(9) 0.27443(19) 0.20026(13) 0.0385(8) Uani 1 1 d . . . . .
N29 N 0.28823(9) 0.19267(19) 0.18464(12) 0.0373(7) Uani 1 1 d . . . . .
N32 N 0.25086(8) 0.30316(19) 0.16349(12) 0.0364(7) Uani 1 1 d . . . . .
N31 N 0.20762(8) 0.22369(19) 0.12615(12) 0.0365(7) Uani 1 1 d . . . . .
N30 N 0.24489(9) 0.11190(19) 0.15002(12) 0.0380(8) Uani 1 1 d . . . . .
N22 N 0.57879(10) 0.2382(3) 0.63254(19) 0.0678(14) Uani 1 1 d . . . . .
N10 N 0.52135(11) 0.2793(3) 0.59461(19) 0.0659(13) Uani 1 1 d . . . . .
N9 N 0.51877(10) 0.3321(3) 0.53575(18) 0.0662(13) Uani 1 1 d . . . . .
N21 N 0.57257(10) 0.2738(3) 0.56841(18) 0.0664(13) Uani 1 1 d . . . . .
N20 N 0.55970(11) 0.2771(3) 0.4925(2) 0.0702(14) Uani 1 1 d . . . . .
N8 N 0.50681(10) 0.3407(3) 0.45970(18) 0.0629(12) Uani 1 1 d . . . . .
N7 N 0.48969(9) 0.2905(2) 0.39205(17) 0.0576(11) Uani 1 1 d . . . . .
N19 N 0.54505(11) 0.2446(3) 0.4224(2) 0.0702(14) Uani 1 1 d . . . . .
N18 N 0.52486(11) 0.1557(3) 0.35907(18) 0.0660(13) Uani 1 1 d . . . . .
N14 N 0.46871(10) 0.1960(3) 0.32997(16) 0.0586(11) Uani 1 1 d . . . . .
N13 N 0.44859(11) 0.0827(3) 0.29348(15) 0.0578(11) Uani 1 1 d . . . . .
N17 N 0.50528(12) 0.0432(3) 0.32280(17) 0.0641(12) Uani 1 1 d . . . . .
N16 N 0.48785(11) -0.0893(3) 0.32277(17) 0.0633(12) Uani 1 1 d . . . . .
N12 N 0.42976(11) -0.0509(3) 0.28513(15) 0.0609(12) Uani 1 1 d . . . . .
N11 N 0.42268(11) -0.1544(3) 0.31458(17) 0.0652(12) Uani 1 1 d . . . . .
N15 N 0.48073(11) -0.1932(3) 0.35291(18) 0.0684(13) Uani 1 1 d . . . . .
O29 O 0.36702(9) 0.26424(19) 0.00011(13) 0.0568(9) Uani 1 1 d . . . . .
O8 O 0.38745(7) 0.33703(17) 0.38857(11) 0.0441(7) Uani 1 1 d . . . . .
O7 O 0.35639(7) 0.45904(16) 0.33339(11) 0.0411(7) Uani 1 1 d . . . . .
O9 O 0.39677(8) 0.5329(2) 0.31874(14) 0.0606(10) Uani 1 1 d . . . . .
O17 O 0.46264(12) 0.4610(3) 0.36749(18) 0.0932(13) Uani 1 1 d . U . . .
H17A H 0.474835 0.421139 0.374128 0.140 Uiso 1 1 d R U . . .
H17B H 0.474685 0.491629 0.390398 0.140 Uiso 1 1 d R U . . .
O27 O 0.36848(9) 0.2103(2) 0.18887(14) 0.0596(9) Uani 1 1 d . . . . .
C96 C 0.26452(10) 0.2313(2) 0.18942(14) 0.0342(8) Uani 1 1 d . . . . .
H96 H 0.273657 0.238354 0.222170 0.041 Uiso 1 1 calc R U . . .
C97 C 0.32810(10) 0.3530(2) 0.20917(14) 0.0343(8) Uani 1 1 d . . . . .
H97 H 0.334035 0.358460 0.240507 0.041 Uiso 1 1 calc R U . . .
C19 C 0.27292(10) 0.5081(2) 0.27259(12) 0.0337(8) Uani 1 1 d . . . . .
C1 C 0.36281(11) 0.2359(2) 0.43232(16) 0.0420(10) Uani 1 1 d . . . . .
N6 N 0.26939(11) 0.7561(3) -0.11876(16) 0.0581(11) Uani 1 1 d . . . . .
N5 N 0.31761(11) 0.9379(2) 0.08754(14) 0.0447(9) Uani 1 1 d . . . . .
O23 O 0.58043(9) 0.1632(2) 0.48456(18) 0.0828(14) Uani 1 1 d . . . . .
O22 O 0.60972(9) 0.1748(2) 0.61356(16) 0.0783(13) Uani 1 1 d . . . . .
C20 C 0.23707(9) 0.5295(2) 0.24569(13) 0.0293(8) Uani 1 1 d . . . . .
C37 C 0.33505(10) 0.6978(2) 0.23526(13) 0.0341(8) Uani 1 1 d . . . . .
C38 C 0.33339(10) 0.7680(2) 0.20911(13) 0.0362(9) Uani 1 1 d . . . . .
C5 C 0.36201(11) 0.0067(2) 0.47977(15) 0.0370(9) Uani 1 1 d . . . . .
C95 C 0.23417(10) 0.1764(2) 0.16425(14) 0.0363(9) Uani 1 1 d . . . . .
H95 H 0.228620 0.159111 0.184934 0.044 Uiso 1 1 calc R U . . .
C32 C 0.03272(11) 0.5461(3) -0.00906(15) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.36225(10) 0.1563(2) 0.44920(15) 0.0363(9) Uani 1 1 d . . . . .
N4 N -0.02502(12) 0.5078(4) -0.09754(15) 0.0738(15) Uani 1 1 d . . . . .
C102 C 0.33323(11) 0.4342(2) -0.06700(14) 0.0357(9) Uani 1 1 d . . . . .
H102 H 0.339909 0.454512 -0.085874 0.043 Uiso 1 1 calc R U . . .
C25 C 0.22527(10) 0.5987(2) 0.22054(14) 0.0342(8) Uani 1 1 d . . . . .
H25 H 0.239367 0.629736 0.218011 0.041 Uiso 1 1 calc R U . . .
C79 C 0.27629(11) 0.1212(2) 0.16270(15) 0.0397(9) Uani 1 1 d . . . . .
C29 C 0.06209(10) 0.5650(3) 0.03953(15) 0.0402(9) Uani 1 1 d . . . . .
C50 C 0.28581(12) 0.8261(3) -0.03793(16) 0.0444(10) Uani 1 1 d . . . . .
C94 C 0.17266(11) 0.2027(3) 0.09847(17) 0.0434(10) Uani 1 1 d . . . . .
H94A H 0.159394 0.249791 0.085481 0.052 Uiso 1 1 calc R U . . .
H94B H 0.168031 0.179379 0.118729 0.052 Uiso 1 1 calc R U . . .
C21 C 0.21575(10) 0.4838(2) 0.24912(15) 0.0388(9) Uani 1 1 d . . . . .
H21 H 0.223329 0.437003 0.265421 0.047 Uiso 1 1 calc R U . . .
C98 C 0.35088(11) 0.4023(2) 0.20283(15) 0.0378(9) Uani 1 1 d . . . . .
H98 H 0.366767 0.433464 0.230564 0.045 Uiso 1 1 calc R U . . .
C6 C 0.33781(11) 0.0289(3) 0.43387(15) 0.0418(10) Uani 1 1 d . . . . .
H6 H 0.321599 -0.006709 0.412970 0.050 Uiso 1 1 calc R U . . .
C82 C 0.39564(11) 0.3630(3) 0.19403(16) 0.0448(10) Uani 1 1 d . . . . .
H82A H 0.408029 0.315568 0.199349 0.054 Uiso 1 1 calc R U . . .
H82B H 0.410288 0.398110 0.219726 0.054 Uiso 1 1 calc R U . . .
C11 C 0.29581(13) -0.1267(3) 0.52890(17) 0.0460(11) Uani 1 1 d . . . . .
C99 C 0.38204(11) 0.4818(3) 0.14286(15) 0.0406(9) Uani 1 1 d . . . . .
H99 H 0.399727 0.511531 0.170035 0.049 Uiso 1 1 calc R U . . .
C87 C 0.30076(11) 0.5097(2) -0.05334(15) 0.0371(9) Uani 1 1 d . . . . .
C22 C 0.18326(10) 0.5076(3) 0.22838(15) 0.0420(10) Uani 1 1 d . . . . .
H22 H 0.169211 0.477244 0.231370 0.050 Uiso 1 1 calc R U . . .
C88 C 0.34319(13) 0.5650(2) 0.02404(16) 0.0469(11) Uani 1 1 d . . . . .
H88A H 0.325566 0.602821 0.013333 0.056 Uiso 1 1 calc R U . . .
H88B H 0.362738 0.593044 0.031705 0.056 Uiso 1 1 calc R U . . .
C46 C 0.32987(12) 0.8796(3) 0.04010(17) 0.0474(11) Uani 1 1 d . . . . .
H46 H 0.345641 0.863866 0.035754 0.057 Uiso 1 1 calc R U . . .
C30 C 0.06772(11) 0.6388(3) 0.05808(17) 0.0487(11) Uani 1 1 d . . . . .
H30 H 0.054522 0.680227 0.039223 0.058 Uiso 1 1 calc R U . . .
C3 C 0.38684(11) 0.1335(3) 0.49507(15) 0.0444(10) Uani 1 1 d . . . . .
H3 H 0.403497 0.168595 0.515666 0.053 Uiso 1 1 calc R U . . .
C93 C 0.21779(10) 0.2983(2) 0.12841(15) 0.0365(9) Uani 1 1 d . . . . .
C86 C 0.27269(11) 0.4611(2) -0.13271(14) 0.0397(9) Uani 1 1 d . . . . .
H86A H 0.281018 0.474817 -0.150311 0.048 Uiso 1 1 calc R U . . .
H86B H 0.256994 0.501258 -0.138324 0.048 Uiso 1 1 calc R U . . .
C52 C 0.29387(15) 0.7279(3) -0.0773(2) 0.0597(14) Uani 1 1 d . . . . .
H52 H 0.305298 0.683915 -0.075858 0.072 Uiso 1 1 calc R U . . .
C91 C 0.29524(11) 0.4422(2) 0.14899(15) 0.0394(9) Uani 1 1 d . . . . .
C43 C 0.30961(12) 0.8249(3) 0.19483(17) 0.0453(10) Uani 1 1 d . . . . .
H43 H 0.294049 0.819752 0.200948 0.054 Uiso 1 1 calc R U . . .
C12 C 0.28478(12) -0.0892(3) 0.48742(16) 0.0442(10) Uani 1 1 d . . . . .
H12 H 0.262322 -0.076782 0.465943 0.053 Uiso 1 1 calc R U . . .
C47 C 0.29632(12) 0.8659(2) 0.00555(16) 0.0418(10) Uani 1 1 d . . . . .
C83 C 0.39057(11) 0.3610(3) 0.12136(16) 0.0451(10) Uani 1 1 d . . . . .
C7 C 0.33767(11) 0.1032(2) 0.41908(15) 0.0409(9) Uani 1 1 d . . . . .
H7 H 0.320895 0.117879 0.388588 0.049 Uiso 1 1 calc R U . . .
C13 C 0.30694(12) -0.0710(3) 0.47844(16) 0.0436(10) Uani 1 1 d . . . . .
H13 H 0.299228 -0.046078 0.450639 0.052 Uiso 1 1 calc R U . . .
C85 C 0.35816(11) 0.3296(3) -0.01507(16) 0.0419(10) Uani 1 1 d . . . . .
C80 C 0.32360(11) 0.2078(2) 0.21460(15) 0.0394(9) Uani 1 1 d . . . . .
H80A H 0.335239 0.161953 0.215302 0.047 Uiso 1 1 calc R U . . .
H80B H 0.330567 0.216763 0.245961 0.047 Uiso 1 1 calc R U . . .
C4 C 0.38671(11) 0.0598(3) 0.51018(16) 0.0427(10) Uani 1 1 d . . . . .
H4 H 0.403205 0.045453 0.540838 0.051 Uiso 1 1 calc R U . . .
C51 C 0.30304(14) 0.7615(3) -0.03606(19) 0.0551(12) Uani 1 1 d . . . . .
H51 H 0.320522 0.740895 -0.007565 0.066 Uiso 1 1 calc R U . . .
C92 C 0.26871(11) 0.3764(2) 0.17970(16) 0.0388(9) Uani 1 1 d . . . . .
H92A H 0.278455 0.382636 0.212412 0.047 Uiso 1 1 calc R U . . .
H92B H 0.252994 0.418727 0.162863 0.047 Uiso 1 1 calc R U . . .
C55 C 0.48002(11) 0.3150(3) 0.4179(2) 0.0541(13) Uani 1 1 d . . . . .
C45 C 0.34001(13) 0.9160(3) 0.08050(17) 0.0490(11) Uani 1 1 d . . . . .
H45 H 0.362584 0.925613 0.103239 0.059 Uiso 1 1 calc R U . . .
C49 C 0.28503(14) 0.9266(3) 0.05482(19) 0.0527(13) Uani 1 1 d . . . . .
H49 H 0.269893 0.942312 0.060365 0.063 Uiso 1 1 calc R U . . .
C54 C 0.25997(13) 0.8545(3) -0.08079(18) 0.0568(13) Uani 1 1 d . . . . .
H54 H 0.247435 0.896913 -0.083140 0.068 Uiso 1 1 calc R U . . .
C89 C 0.33195(12) 0.5390(3) 0.08115(16) 0.0435(10) Uani 1 1 d . . . . .
C31 C 0.09276(11) 0.6510(3) 0.10427(17) 0.0481(11) Uani 1 1 d . . . . .
H31 H 0.096228 0.700839 0.116629 0.058 Uiso 1 1 calc R U . . .
C27 C 0.10836(11) 0.5200(3) 0.11437(16) 0.0482(11) Uani 1 1 d . . . . .
H27 H 0.122471 0.479901 0.133571 0.058 Uiso 1 1 calc R U . . .
C9 C 0.35069(14) -0.1217(3) 0.54904(19) 0.0606(14) Uani 1 1 d . . . . .
H9 H 0.373332 -0.132631 0.570231 0.073 Uiso 1 1 calc R U . . .
C41 C 0.33230(13) 0.8986(3) 0.16292(16) 0.0438(10) Uani 1 1 d . . . . .
C60 C 0.46610(13) 0.2740(3) 0.3425(2) 0.0654(16) Uani 1 1 d . . . . .
H60A H 0.443622 0.281849 0.333046 0.079 Uiso 1 1 calc R U . . .
H60B H 0.469737 0.310821 0.325409 0.079 Uiso 1 1 calc R U . . .
C14 C 0.27144(14) -0.1540(3) 0.53703(18) 0.0518(12) Uani 1 1 d . . . . .
C58 C 0.41186(13) -0.0797(3) 0.29946(18) 0.0582(14) Uani 1 1 d . . . . .
C73 C 0.49122(13) 0.1744(4) 0.3189(2) 0.0655(16) Uani 1 1 d . . . . .
H73 H 0.491248 0.213264 0.298848 0.079 Uiso 1 1 calc R U . . .
C53 C 0.25304(14) 0.8191(4) -0.1200(2) 0.0670(15) Uani 1 1 d . . . . .
H53 H 0.236178 0.839827 -0.148898 0.080 Uiso 1 1 calc R U . . .
C26 C 0.13696(10) 0.6056(3) 0.18310(15) 0.0471(11) Uani 1 1 d . . . . .
H26A H 0.129072 0.579867 0.198947 0.057 Uiso 1 1 calc R U . . .
H26B H 0.138059 0.661051 0.189130 0.057 Uiso 1 1 calc R U . . .
C100 C 0.38303(11) 0.4930(3) 0.10081(15) 0.0434(10) Uani 1 1 d . . . . .
H100 H 0.401625 0.526402 0.108600 0.052 Uiso 1 1 calc R U . . .
C8 C 0.36291(12) -0.0749(2) 0.49606(18) 0.0449(10) Uani 1 1 d . . . . .
H8A H 0.357465 -0.111294 0.471743 0.054 Uiso 1 1 calc R U . . .
H8B H 0.385437 -0.086238 0.523121 0.054 Uiso 1 1 calc R U . . .
C101 C 0.35551(11) 0.4666(2) -0.01698(15) 0.0389(9) Uani 1 1 d . . . . .
H101 H 0.373621 0.498991 -0.011783 0.047 Uiso 1 1 calc R U . . .
C62 C 0.58939(12) 0.2247(3) 0.6058(2) 0.0644(16) Uani 1 1 d . . . . .
C76 C 0.55401(12) 0.3313(3) 0.5737(2) 0.0653(16) Uani 1 1 d . . . . .
H76 H 0.563897 0.383314 0.579460 0.078 Uiso 1 1 calc R U . . .
C77 C 0.55555(13) 0.3024(3) 0.6150(2) 0.0681(17) Uani 1 1 d . . . . .
H77 H 0.563308 0.343228 0.638463 0.082 Uiso 1 1 calc R U . . .
N2 N 0.2245(2) -0.2160(4) 0.5479(3) 0.095(2) Uani 1 1 d . . . . .
C10 C 0.32963(14) -0.1406(3) 0.5599(2) 0.0620(14) Uani 1 1 d . . . . .
H10 H 0.338157 -0.163120 0.588598 0.074 Uiso 1 1 calc R U . . .
C81 C 0.35781(11) 0.2703(3) 0.19402(15) 0.0424(10) Uani 1 1 d . . . . .
C48 C 0.27350(12) 0.8922(3) 0.01326(18) 0.0496(11) Uani 1 1 d . . . . .
H48 H 0.250686 0.886387 -0.009658 0.060 Uiso 1 1 calc R U . . .
C28 C 0.08374(11) 0.5055(3) 0.06853(16) 0.0461(10) Uani 1 1 d . . . . .
H28 H 0.081362 0.455803 0.056547 0.055 Uiso 1 1 calc R U . . .
C66 C 0.53304(14) 0.0790(3) 0.3593(2) 0.0576(13) Uani 1 1 d . . . . .
C84 C 0.39586(12) 0.3968(3) 0.05965(16) 0.0532(12) Uani 1 1 d . . . . .
H84A H 0.412108 0.434840 0.064794 0.064 Uiso 1 1 calc R U . . .
H84B H 0.406453 0.345925 0.067759 0.064 Uiso 1 1 calc R U . . .
C33 C 0.03163(13) 0.4827(4) -0.03269(18) 0.0627(15) Uani 1 1 d . . . . .
H33 H 0.050284 0.450925 -0.019846 0.075 Uiso 1 1 calc R U . . .
C90 C 0.33803(12) 0.5222(3) 0.15384(16) 0.0434(10) Uani 1 1 d . . . . .
H90A H 0.355992 0.545225 0.183210 0.052 Uiso 1 1 calc R U . . .
H90B H 0.319548 0.558698 0.138353 0.052 Uiso 1 1 calc R U . . .
C63 C 0.58484(13) 0.2871(4) 0.5417(3) 0.082(2) Uani 1 1 d . . . . .
H63A H 0.603068 0.251313 0.551946 0.098 Uiso 1 1 calc R U . . .
H63B H 0.593615 0.339688 0.547438 0.098 Uiso 1 1 calc R U . . .
C36 C 0.00417(12) 0.5920(3) -0.03103(17) 0.0576(13) Uani 1 1 d . . . . .
H36 H 0.003602 0.636543 -0.016729 0.069 Uiso 1 1 calc R U . . .
C39 C 0.35707(13) 0.7769(3) 0.20066(17) 0.0538(12) Uani 1 1 d . . . . .
H39 H 0.373155 0.738707 0.210193 0.065 Uiso 1 1 calc R U . . .
C42 C 0.30902(14) 0.8896(3) 0.17138(18) 0.0517(12) Uani 1 1 d . . . . .
H42 H 0.292700 0.927506 0.161212 0.062 Uiso 1 1 calc R U . . .
C57 C 0.50007(13) 0.3032(3) 0.5490(2) 0.0669(16) Uani 1 1 d . . . . .
C44 C 0.33013(16) 0.9674(3) 0.13476(18) 0.0558(13) Uani 1 1 d . . . . .
H44A H 0.314961 1.006351 0.132014 0.067 Uiso 1 1 calc R U . . .
H44B H 0.351937 0.991133 0.149914 0.067 Uiso 1 1 calc R U . . .
C59 C 0.44287(13) 0.1435(3) 0.31237(18) 0.0555(13) Uani 1 1 d . . . . .
C74 C 0.52468(12) 0.3112(3) 0.4141(2) 0.0649(16) Uani 1 1 d . . . . .
H74 H 0.526762 0.352401 0.397038 0.078 Uiso 1 1 calc R U . . .
C68 C 0.50410(15) -0.1431(4) 0.3580(2) 0.0657(15) Uani 1 1 d . . . . .
C40 C 0.35653(14) 0.8430(3) 0.17801(19) 0.0595(14) Uani 1 1 d . . . . .
H40 H 0.372627 0.849782 0.173022 0.071 Uiso 1 1 calc R U . . .
C72 C 0.47742(14) 0.0957(4) 0.2940(2) 0.0643(15) Uani 1 1 d . . . . .
H72 H 0.471031 0.097959 0.262272 0.077 Uiso 1 1 calc R U . . .
C56 C 0.50460(13) 0.3770(3) 0.4939(2) 0.0712(18) Uani 1 1 d . . . . .
H56A H 0.481289 0.386821 0.480062 0.085 Uiso 1 1 calc R U . . .
H56B H 0.515854 0.427018 0.502252 0.085 Uiso 1 1 calc R U . . .
C71 C 0.45269(14) -0.1064(4) 0.2886(2) 0.0684(16) Uani 1 1 d . . . . .
H71 H 0.447408 -0.117531 0.258089 0.082 Uiso 1 1 calc R U . . .
C69 C 0.48996(16) -0.2672(4) 0.3771(3) 0.082(2) Uani 1 1 d . . . . .
H69A H 0.481100 -0.308691 0.354234 0.098 Uiso 1 1 calc R U . . .
H69B H 0.514096 -0.271531 0.396822 0.098 Uiso 1 1 calc R U . . .
C64 C 0.56350(12) 0.2218(4) 0.4684(2) 0.0682(17) Uani 1 1 d . . . . .
C15 C 0.27962(18) -0.2132(4) 0.5685(2) 0.0709(17) Uani 1 1 d . . . . .
H15 H 0.301108 -0.233664 0.587065 0.085 Uiso 1 1 calc R U . . .
C35 C -0.02359(14) 0.5696(4) -0.07498(19) 0.0688(16) Uani 1 1 d . . . . .
H35 H -0.042503 0.600883 -0.089372 0.083 Uiso 1 1 calc R U . . .
C75 C 0.53690(13) 0.3380(3) 0.4626(2) 0.0660(16) Uani 1 1 d . . . . .
H75 H 0.547930 0.388933 0.470579 0.079 Uiso 1 1 calc R U . . .
N1 N 0.33944(9) -0.08766(19) 0.50834(13) 0.0385(8) Uani 1 1 d . . . . .
N23 N 0.33784(9) 0.3510(2) -0.06085(13) 0.0393(8) Uani 1 1 d . . . . .
N38 N 0.30018(9) 0.4612(2) -0.08404(12) 0.0370(7) Uani 1 1 d . . . . .
N37 N 0.33279(9) 0.5116(2) -0.01346(12) 0.0416(8) Uani 1 1 d . . . . .
N24 N 0.36816(10) 0.3968(2) 0.01121(13) 0.0458(9) Uani 1 1 d . . . . .
C67 C 0.50554(16) -0.0382(4) 0.3125(2) 0.0744(18) Uani 1 1 d . . . . .
H67A H 0.495816 -0.043105 0.279719 0.089 Uiso 1 1 calc R U . . .
H67B H 0.528536 -0.055560 0.330064 0.089 Uiso 1 1 calc R U . . .
C18 C 0.23966(17) -0.1247(4) 0.5125(3) 0.0758(18) Uani 1 1 d . . . . .
H18 H 0.233193 -0.083486 0.491890 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2171(2) -0.1575(4) 0.5190(3) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.195586 -0.137121 0.502068 0.108 Uiso 1 1 calc R U . . .
C61 C 0.59633(13) 0.2094(4) 0.6796(2) 0.0742(18) Uani 1 1 d . . . . .
H61A H 0.616881 0.184729 0.688686 0.089 Uiso 1 1 calc R U . . .
H61B H 0.602254 0.253248 0.700306 0.089 Uiso 1 1 calc R U . . .
C34 C 0.00225(16) 0.4658(4) -0.0764(2) 0.0782(19) Uani 1 1 d . . . . .
H34 H 0.002007 0.421578 -0.091591 0.094 Uiso 1 1 calc R U . . .
C78 C 0.42337(13) 0.0256(4) 0.26459(18) 0.0648(15) Uani 1 1 d . . . . .
H78A H 0.421026 0.021062 0.235803 0.078 Uiso 1 1 calc R U . . .
H78B H 0.402261 0.044306 0.256789 0.078 Uiso 1 1 calc R U . . .
C65 C 0.54922(14) 0.2128(4) 0.3889(3) 0.0768(19) Uani 1 1 d . . . . .
H65A H 0.548137 0.255047 0.370073 0.092 Uiso 1 1 calc R U . . .
H65B H 0.571219 0.189519 0.405456 0.092 Uiso 1 1 calc R U . . .
C70 C 0.44760(14) -0.1789(4) 0.3090(2) 0.0719(17) Uani 1 1 d . . . . .
H70 H 0.439949 -0.223562 0.287910 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2551(2) -0.2412(4) 0.5719(3) 0.088(2) Uani 1 1 d . . . . .
H16 H 0.260973 -0.281304 0.592975 0.106 Uiso 1 1 calc R U . . .
C23 C 0.17153(10) 0.5765(2) 0.20310(14) 0.0372(9) Uani 1 1 d . . . . .
C24 C 0.19262(10) 0.6212(2) 0.19931(14) 0.0384(9) Uani 1 1 d . . . . .
H24 H 0.184804 0.667238 0.182219 0.046 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
O12 U1 U3 113.17(7) . . ?
O12 U1 O16 67.17(10) . . ?
O16 U1 U3 167.14(9) . . ?
O2 U1 U3 102.54(10) . . ?
O2 U1 O12 90.38(12) . . ?
O2 U1 O16 90.29(14) . . ?
O2 U1 O10 87.36(12) . . ?
O2 U1 O1 175.85(14) . . ?
O2 U1 O8 96.16(13) . . ?
O2 U1 O7 92.06(13) . . ?
O10 U1 U3 108.19(7) . . ?
O10 U1 O12 138.05(10) . . ?
O10 U1 O16 70.95(10) . . ?
O1 U1 U3 81.60(10) . . ?
O1 U1 O12 87.73(12) . . ?
O1 U1 O16 85.58(13) . . ?
O1 U1 O10 91.58(12) . . ?
O1 U1 O8 87.32(13) . . ?
O1 U1 O7 91.24(13) . . ?
O8 U1 U3 36.27(7) . . ?
O8 U1 O12 149.43(10) . . ?
O8 U1 O16 142.26(11) . . ?
O8 U1 O10 72.25(10) . . ?
O7 U1 U3 35.20(7) . . ?
O7 U1 O12 79.92(10) . . ?
O7 U1 O16 147.02(10) . . ?
O7 U1 O10 142.02(10) . . ?
O7 U1 O8 70.06(10) . . ?
O15 U2 U3 109.48(7) . . ?
O15 U2 O14 51.94(9) . . ?
O15 U2 C37 25.89(10) . . ?
O13 U2 U3 120.59(7) . . ?
O13 U2 O15 129.63(10) . . ?
O13 U2 O14 78.34(10) . . ?
O13 U2 C37 104.21(11) . . ?
O14 U2 U3 160.99(7) . . ?
O14 U2 C37 26.07(10) . . ?
O4 U2 U3 91.00(10) . . ?
O4 U2 O15 94.64(13) . . ?
O4 U2 O13 89.87(13) . . ?
O4 U2 O14 87.14(12) . . ?
O4 U2 O7 94.12(13) . . ?
O4 U2 O9 88.51(16) . . ?
O4 U2 C37 90.34(13) . . ?
O3 U2 U3 93.71(11) . . ?
O3 U2 O15 83.70(13) . . ?
O3 U2 O13 87.81(13) . . ?
O3 U2 O14 88.37(13) . . ?
O3 U2 O4 175.29(15) . . ?
O3 U2 O7 89.79(13) . . ?
O3 U2 O9 95.17(15) . . ?
O3 U2 C37 86.25(13) . . ?
O7 U2 U3 35.14(7) . . ?
O7 U2 O15 143.64(10) . . ?
O7 U2 O13 85.57(10) . . ?
O7 U2 O14 163.87(10) . . ?
O7 U2 O9 72.54(10) . . ?
O7 U2 C37 169.27(11) . . ?
O9 U2 U3 37.41(8) . . ?
O9 U2 O15 72.50(10) . . ?
O9 U2 O13 157.87(11) . . ?
O9 U2 O14 123.59(10) . . ?
O9 U2 C37 97.87(11) . . ?
C37 U2 U3 135.18(8) . . ?
U2 U3 U1 69.129(13) . . ?
O18 U3 U1 109.07(7) . . ?
O18 U3 U2 175.79(9) . . ?
O18 U3 O17 73.35(12) . . ?
O5 U3 U1 84.36(11) . . ?
O5 U3 U2 91.21(10) . . ?
O5 U3 O18 84.79(14) . . ?
O5 U3 O8 92.27(15) . . ?
O5 U3 O7 91.09(13) . . ?
O5 U3 O9 89.66(15) . . ?
O5 U3 O17 90.50(17) . . ?
O6 U3 U1 99.61(14) . . ?
O6 U3 U2 92.83(12) . . ?
O6 U3 O18 91.22(15) . . ?
O6 U3 O5 175.14(17) . . ?
O6 U3 O8 89.26(16) . . ?
O6 U3 O7 93.77(15) . . ?
O6 U3 O9 91.94(16) . . ?
O6 U3 O17 85.68(18) . . ?
O8 U3 U1 37.26(7) . . ?
O8 U3 U2 105.28(7) . . ?
O8 U3 O18 73.64(10) . . ?
O8 U3 O9 142.34(10) . . ?
O8 U3 O17 146.46(11) . . ?
O7 U3 U1 35.17(7) . . ?
O7 U3 U2 34.31(7) . . ?
O7 U3 O18 144.19(10) . . ?
O7 U3 O8 71.00(10) . . ?
O7 U3 O9 71.37(10) . . ?
O7 U3 O17 142.37(11) . . ?
O9 U3 U1 105.81(8) . . ?
O9 U3 U2 37.07(8) . . ?
O9 U3 O18 143.90(11) . . ?
O9 U3 O17 71.05(12) . . ?
O17 U3 U1 174.03(11) . . ?
O17 U3 U2 108.07(9) . . ?
C19 O12 U1 138.7(3) . . ?
C55 O18 U3 125.7(3) . . ?
C37 O15 U2 94.9(2) . . ?
C19 O13 U2 129.7(3) . . ?
C37 O14 U2 92.4(2) . . ?
U1 O16 H16A 109.9 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 104.1 . . ?
C1 O10 U1 130.8(3) . . ?
C31 N3 C26 119.4(4) . . ?
C27 N3 C31 120.2(4) . . ?
C27 N3 C26 120.3(4) . . ?
C83 N25 C100 112.6(4) . . ?
C83 N25 C84 121.8(4) . . ?
C84 N25 C100 122.9(4) . . ?
C88 N36 C100 123.5(4) . . ?
C89 N36 C88 122.4(4) . . ?
C89 N36 C100 112.5(4) . . ?
C89 N35 C99 113.3(4) . . ?
C89 N35 C90 121.8(4) . . ?
C90 N35 C99 124.0(4) . . ?
C99 N26 C82 123.3(4) . . ?
C83 N26 C82 121.9(4) . . ?
C83 N26 C99 112.6(4) . . ?
C82 N27 C98 122.5(4) . . ?
C81 N27 C98 112.6(3) . . ?
C81 N27 C82 124.0(4) . . ?
C91 N34 C98 112.1(3) . . ?
C91 N34 C90 121.0(4) . . ?
C90 N34 C98 121.4(4) . . ?
C91 N33 C97 112.0(3) . . ?
C91 N33 C92 120.7(3) . . ?
C92 N33 C97 120.8(3) . . ?
C97 N28 C80 120.6(3) . . ?
C81 N28 C97 112.6(3) . . ?
C81 N28 C80 122.7(3) . . ?
C79 N29 C96 111.5(3) . . ?
C79 N29 C80 120.2(3) . . ?
C80 N29 C96 123.6(3) . . ?
C96 N32 C92 122.8(3) . . ?
C93 N32 C96 112.9(3) . . ?
C93 N32 C92 123.0(3) . . ?
C94 N31 C95 123.6(3) . . ?
C93 N31 C95 111.7(3) . . ?
C93 N31 C94 122.0(3) . . ?
C79 N30 C95 112.9(3) . . ?
C79 N30 C86 122.2(3) . 7 ?
C86 N30 C95 123.9(4) 7 . ?
C62 N22 C77 111.9(5) . . ?
C62 N22 C61 122.8(5) . . ?
C77 N22 C61 122.6(6) . . ?
C57 N10 C77 110.9(5) . . ?
C57 N10 C69 121.9(5) . 5_656 ?
C69 N10 C77 121.6(5) 5_656 . ?
C57 N9 C76 111.7(5) . . ?
C57 N9 C56 122.8(4) . . ?
C56 N9 C76 123.3(5) . . ?
C62 N21 C76 111.0(6) . . ?
C62 N21 C63 119.8(5) . . ?
C63 N21 C76 123.1(5) . . ?
C63 N20 C75 123.3(5) . . ?
C64 N20 C63 120.4(5) . . ?
C64 N20 C75 112.3(6) . . ?
C55 N8 C56 123.8(4) . . ?
C55 N8 C75 111.5(5) . . ?
C56 N8 C75 124.0(5) . . ?
C55 N7 C60 122.6(4) . . ?
C55 N7 C74 110.9(5) . . ?
C60 N7 C74 122.6(5) . . ?
C74 N19 C65 124.4(6) . . ?
C64 N19 C74 110.8(6) . . ?
C64 N19 C65 124.2(5) . . ?
C66 N18 C73 112.3(5) . . ?
C66 N18 C65 122.4(5) . . ?
C65 N18 C73 123.8(5) . . ?
C60 N14 C73 123.6(5) . . ?
C59 N14 C60 120.9(4) . . ?
C59 N14 C73 112.1(5) . . ?
C59 N13 C72 112.3(5) . . ?
C59 N13 C78 121.7(5) . . ?
C78 N13 C72 123.5(5) . . ?
C66 N17 C72 113.6(5) . . ?
C66 N17 C67 121.5(5) . . ?
C67 N17 C72 124.7(5) . . ?
C68 N16 C71 113.1(5) . . ?
C68 N16 C67 121.9(5) . . ?
C67 N16 C71 121.8(5) . . ?
C58 N12 C71 113.3(5) . . ?
C58 N12 C78 121.7(5) . . ?
C71 N12 C78 124.7(5) . . ?
C58 N11 C61 122.1(5) . 5_656 ?
C58 N11 C70 112.8(5) . . ?
C70 N11 C61 122.0(5) . 5_656 ?
C68 N15 C69 121.9(5) . . ?
C68 N15 C70 111.2(5) . . ?
C69 N15 C70 122.6(5) . . ?
U3 O8 U1 106.47(11) . . ?
U1 O7 U3 109.63(11) . . ?
U2 O7 U1 138.44(13) . . ?
U2 O7 U3 110.55(12) . . ?
U2 O9 U3 105.52(12) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 108.9 . . ?
H17A O17 H17B 104.6 . . ?
N29 C96 H96 111.6 . . ?
N29 C96 C95 103.8(3) . . ?
N32 C96 N29 114.7(3) . . ?
N32 C96 H96 111.6 . . ?
N32 C96 C95 102.9(3) . . ?
C95 C96 H96 111.6 . . ?
N33 C97 H97 111.9 . . ?
N33 C97 C98 104.1(3) . . ?
N28 C97 N33 113.2(3) . . ?
N28 C97 H97 111.9 . . ?
N28 C97 C98 103.3(3) . . ?
C98 C97 H97 111.9 . . ?
O12 C19 O13 123.4(4) . . ?
O12 C19 C20 120.4(4) . . ?
O13 C19 C20 116.2(3) . . ?
O10 C1 C2 116.2(4) . . ?
O11 C1 O10 124.2(4) . . ?
O11 C1 C2 119.6(4) . . ?
C52 N6 C53 117.8(5) . . ?
C45 N5 C44 118.4(4) . . ?
C49 N5 C45 120.7(4) . . ?
C49 N5 C44 120.5(4) . . ?
C25 C20 C19 120.7(3) . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 C25 119.3(3) . . ?
O15 C37 U2 59.2(2) . . ?
O15 C37 O14 120.7(4) . . ?
O15 C37 C38 118.6(4) . . ?
O14 C37 U2 61.6(2) . . ?
O14 C37 C38 120.6(4) . . ?
C38 C37 U2 175.4(3) . . ?
C43 C38 C37 121.0(4) . . ?
C43 C38 C39 119.8(4) . . ?
C39 C38 C37 119.2(4) . . ?
C6 C5 C8 121.1(4) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C8 119.8(4) . . ?
N31 C95 C96 103.6(3) . . ?
N31 C95 H95 111.5 . . ?
N30 C95 N31 114.6(3) . . ?
N30 C95 C96 103.4(3) . . ?
N30 C95 H95 111.5 . . ?
C96 C95 H95 111.5 . . ?
C33 C32 C29 123.0(4) . . ?
C33 C32 C36 117.0(4) . . ?
C36 C32 C29 119.9(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 120.3(4) . . ?
C7 C2 C3 118.7(4) . . ?
C35 N4 C34 115.7(5) . . ?
C101 C102 H102 111.6 . . ?
N23 C102 H102 111.6 . . ?
N23 C102 C101 103.9(3) . . ?
N23 C102 N38 114.7(3) . . ?
N38 C102 H102 111.6 . . ?
N38 C102 C101 102.9(3) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
O26 C79 N29 125.3(4) . . ?
O26 C79 N30 126.3(4) . . ?
N30 C79 N29 108.3(4) . . ?
C30 C29 C32 122.4(4) . . ?
C30 C29 C28 117.9(4) . . ?
C28 C29 C32 119.6(4) . . ?
C51 C50 C47 120.0(4) . . ?
C54 C50 C47 121.2(4) . . ?
C54 C50 C51 118.7(5) . . ?
N31 C94 H94A 108.7 . . ?
N31 C94 H94B 108.7 . . ?
N31 C94 N23 114.4(3) . 7 ?
H94A C94 H94B 107.6 . . ?
N23 C94 H94A 108.7 7 . ?
N23 C94 H94B 108.7 7 . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
N27 C98 C97 103.2(3) . . ?
N27 C98 H98 111.8 . . ?
N34 C98 N27 114.3(3) . . ?
N34 C98 C97 103.2(3) . . ?
N34 C98 H98 111.8 . . ?
C97 C98 H98 111.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
N26 C82 H82A 108.8 . . ?
N26 C82 H82B 108.8 . . ?
N27 C82 N26 113.9(4) . . ?
N27 C82 H82A 108.8 . . ?
N27 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C12 C11 C14 120.4(5) . . ?
C10 C11 C12 116.9(4) . . ?
C10 C11 C14 122.7(5) . . ?
N35 C99 H99 111.6 . . ?
N35 C99 C100 102.8(3) . . ?
N26 C99 N35 115.1(4) . . ?
N26 C99 H99 111.6 . . ?
N26 C99 C100 103.4(4) . . ?
C100 C99 H99 111.6 . . ?
O30 C87 N38 125.8(4) . . ?
O30 C87 N37 126.5(4) . . ?
N38 C87 N37 107.7(4) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
N36 C88 H88A 108.7 . . ?
N36 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
N37 C88 N36 114.3(4) . . ?
N37 C88 H88A 108.7 . . ?
N37 C88 H88B 108.7 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
O33 C93 N32 125.4(4) . . ?
O33 C93 N31 126.0(4) . . ?
N32 C93 N31 108.6(3) . . ?
N30 C86 H86A 108.6 7 . ?
N30 C86 H86B 108.6 7 . ?
H86A C86 H86B 107.6 . . ?
N38 C86 N30 114.7(3) . 7 ?
N38 C86 H86A 108.6 . . ?
N38 C86 H86B 108.6 . . ?
N6 C52 H52 118.7 . . ?
N6 C52 C51 122.7(5) . . ?
C51 C52 H52 118.7 . . ?
O32 C91 N34 126.0(4) . . ?
O32 C91 N33 125.8(4) . . ?
N33 C91 N34 108.2(4) . . ?
C38 C43 H43 120.2 . . ?
C38 C43 C42 119.7(4) . . ?
C42 C43 H43 120.2 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C46 C47 C50 119.8(4) . . ?
C46 C47 C48 117.6(4) . . ?
C48 C47 C50 122.6(4) . . ?
O28 C83 N25 125.5(4) . . ?
O28 C83 N26 126.4(4) . . ?
N26 C83 N25 108.1(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C12 C13 H13 119.0 . . ?
N1 C13 C12 122.1(4) . . ?
N1 C13 H13 119.0 . . ?
O29 C85 N23 126.8(5) . . ?
O29 C85 N24 125.6(4) . . ?
N23 C85 N24 107.5(4) . . ?
N28 C80 H80A 108.8 . . ?
N28 C80 H80B 108.8 . . ?
N29 C80 N28 113.7(3) . . ?
N29 C80 H80A 108.8 . . ?
N29 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N33 C92 H92A 108.9 . . ?
N33 C92 H92B 108.9 . . ?
N32 C92 N33 113.2(3) . . ?
N32 C92 H92A 108.9 . . ?
N32 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
O18 C55 N8 123.9(6) . . ?
O18 C55 N7 126.2(5) . . ?
N7 C55 N8 109.9(4) . . ?
N5 C45 C46 120.4(5) . . ?
N5 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N5 C49 H49 119.4 . . ?
N5 C49 C48 121.2(4) . . ?
C48 C49 H49 119.4 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.7(5) . . ?
C53 C54 H54 120.6 . . ?
O31 C89 N36 125.8(4) . . ?
O31 C89 N35 126.3(5) . . ?
N35 C89 N36 107.9(4) . . ?
N3 C31 C30 121.0(4) . . ?
N3 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N3 C27 H27 119.7 . . ?
N3 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C10 C9 H9 119.3 . . ?
N1 C9 H9 119.3 . . ?
N1 C9 C10 121.4(5) . . ?
C42 C41 C44 120.1(4) . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 C44 119.9(4) . . ?
N7 C60 H60A 108.8 . . ?
N7 C60 H60B 108.8 . . ?
N14 C60 N7 113.8(4) . . ?
N14 C60 H60A 108.8 . . ?
N14 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C15 C14 C11 120.9(5) . . ?
C18 C14 C11 122.0(5) . . ?
C18 C14 C15 117.1(5) . . ?
O20 C58 N12 127.2(6) . . ?
O20 C58 N11 125.6(6) . . ?
N12 C58 N11 107.1(5) . . ?
N18 C73 H73 111.7 . . ?
N18 C73 C72 103.5(5) . . ?
N14 C73 N18 114.3(5) . . ?
N14 C73 H73 111.7 . . ?
N14 C73 C72 103.4(4) . . ?
C72 C73 H73 111.7 . . ?
N6 C53 C54 123.2(5) . . ?
N6 C53 H53 118.4 . . ?
C54 C53 H53 118.4 . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
N3 C26 C23 113.6(4) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
N25 C100 N36 114.3(4) . . ?
N25 C100 C99 103.1(3) . . ?
N25 C100 H100 111.8 . . ?
N36 C100 C99 103.4(3) . . ?
N36 C100 H100 111.8 . . ?
C99 C100 H100 111.8 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 C5 113.8(3) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C102 C101 H101 111.6 . . ?
N37 C101 C102 103.6(3) . . ?
N37 C101 H101 111.6 . . ?
N37 C101 N24 114.8(3) . . ?
N24 C101 C102 103.0(3) . . ?
N24 C101 H101 111.6 . . ?
N22 C62 N21 108.4(5) . . ?
O22 C62 N22 125.2(6) . . ?
O22 C62 N21 126.3(7) . . ?
N9 C76 H76 111.5 . . ?
N9 C76 C77 104.1(5) . . ?
N21 C76 N9 113.6(5) . . ?
N21 C76 H76 111.5 . . ?
N21 C76 C77 104.0(5) . . ?
C77 C76 H76 111.5 . . ?
N22 C77 N10 114.1(5) . . ?
N22 C77 C76 103.5(5) . . ?
N22 C77 H77 111.6 . . ?
N10 C77 C76 103.9(5) . . ?
N10 C77 H77 111.6 . . ?
C76 C77 H77 111.6 . . ?
C16 N2 C17 116.2(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
N27 C81 N28 107.9(4) . . ?
O27 C81 N27 126.5(4) . . ?
O27 C81 N28 125.6(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 H48 120.3 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
O24 C66 N18 125.9(6) . . ?
O24 C66 N17 126.8(6) . . ?
N17 C66 N18 107.3(5) . . ?
N25 C84 H84A 108.8 . . ?
N25 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
N24 C84 N25 113.7(4) . . ?
N24 C84 H84A 108.8 . . ?
N24 C84 H84B 108.8 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
N35 C90 H90A 108.9 . . ?
N35 C90 H90B 108.9 . . ?
N34 C90 N35 113.3(4) . . ?
N34 C90 H90A 108.9 . . ?
N34 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
N21 C63 N20 113.1(4) . . ?
N21 C63 H63A 109.0 . . ?
N21 C63 H63B 109.0 . . ?
N20 C63 H63A 109.0 . . ?
N20 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C32 C36 H36 120.8 . . ?
C32 C36 C35 118.4(5) . . ?
C35 C36 H36 120.8 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.1 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
O19 C57 N10 125.6(6) . . ?
O19 C57 N9 125.8(6) . . ?
N9 C57 N10 108.5(5) . . ?
N5 C44 C41 107.7(4) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O21 C59 N14 125.3(6) . . ?
O21 C59 N13 126.7(5) . . ?
N13 C59 N14 108.0(4) . . ?
N7 C74 H74 112.0 . . ?
N7 C74 C75 102.9(5) . . ?
N19 C74 N7 112.7(4) . . ?
N19 C74 H74 112.0 . . ?
N19 C74 C75 104.6(5) . . ?
C75 C74 H74 112.0 . . ?
O25 C68 N16 126.0(6) . . ?
O25 C68 N15 125.9(6) . . ?
N16 C68 N15 108.1(5) . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N13 C72 C73 103.9(5) . . ?
N13 C72 H72 111.1 . . ?
N17 C72 N13 116.0(5) . . ?
N17 C72 C73 103.0(5) . . ?
N17 C72 H72 111.1 . . ?
C73 C72 H72 111.1 . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
N8 C56 N9 114.6(4) . . ?
N8 C56 H56A 108.6 . . ?
N8 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
N16 C71 H71 111.3 . . ?
N16 C71 C70 103.0(5) . . ?
N12 C71 N16 116.2(5) . . ?
N12 C71 H71 111.3 . . ?
N12 C71 C70 103.2(5) . . ?
C70 C71 H71 111.3 . . ?
N10 C69 N15 115.4(5) 5_656 . ?
N10 C69 H69A 108.4 5_656 . ?
N10 C69 H69B 108.4 5_656 . ?
N15 C69 H69A 108.4 . . ?
N15 C69 H69B 108.4 . . ?
H69A C69 H69B 107.5 . . ?
N20 C64 N19 108.2(5) . . ?
O23 C64 N20 126.3(7) . . ?
O23 C64 N19 125.5(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
N4 C35 C36 124.9(6) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
N20 C75 N8 113.8(5) . . ?
N20 C75 C74 103.2(5) . . ?
N20 C75 H75 111.9 . . ?
N8 C75 C74 103.7(4) . . ?
N8 C75 H75 111.9 . . ?
C74 C75 H75 111.9 . . ?
C13 N1 C9 118.9(4) . . ?
C13 N1 C8 121.6(4) . . ?
C9 N1 C8 119.4(4) . . ?
C102 N23 C94 123.5(4) . 7 ?
C85 N23 C102 112.7(4) . . ?
C85 N23 C94 122.9(4) . 7 ?
C87 N38 C102 112.6(3) . . ?
C87 N38 C86 121.5(3) . . ?
C86 N38 C102 122.1(3) . . ?
C87 N37 C88 122.2(4) . . ?
C87 N37 C101 112.8(3) . . ?
C101 N37 C88 123.9(4) . . ?
C85 N24 C101 112.7(4) . . ?
C85 N24 C84 121.3(4) . . ?
C84 N24 C101 123.3(4) . . ?
N17 C67 H67A 108.5 . . ?
N17 C67 H67B 108.5 . . ?
N16 C67 N17 114.9(5) . . ?
N16 C67 H67A 108.5 . . ?
N16 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
C14 C18 H18 120.4 . . ?
C14 C18 C17 119.1(7) . . ?
C17 C18 H18 120.4 . . ?
N2 C17 C18 123.8(7) . . ?
N2 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
N22 C61 H61A 108.8 . . ?
N22 C61 H61B 108.8 . . ?
N11 C61 N22 113.6(4) 5_656 . ?
N11 C61 H61A 108.8 5_656 . ?
N11 C61 H61B 108.8 5_656 . ?
H61A C61 H61B 107.7 . . ?
N4 C34 C33 124.7(6) . . ?
N4 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
N13 C78 N12 114.9(4) . . ?
N13 C78 H78A 108.5 . . ?
N13 C78 H78B 108.5 . . ?
N12 C78 H78A 108.5 . . ?
N12 C78 H78B 108.5 . . ?
H78A C78 H78B 107.5 . . ?
N19 C65 H65A 108.8 . . ?
N19 C65 H65B 108.8 . . ?
N18 C65 N19 113.6(5) . . ?
N18 C65 H65A 108.8 . . ?
N18 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
N11 C70 N15 114.5(5) . . ?
N11 C70 C71 103.5(5) . . ?
N11 C70 H70 111.4 . . ?
N15 C70 C71 104.1(5) . . ?
N15 C70 H70 111.4 . . ?
C71 C70 H70 111.4 . . ?
N2 C16 C15 125.2(7) . . ?
N2 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C22 C23 C26 120.6(4) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 C26 119.8(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
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 3.7159(7) . ?
U1 O12 2.452(3) . ?
U1 O16 2.475(3) . ?
U1 O2 1.779(3) . ?
U1 O10 2.390(3) . ?
U1 O1 1.784(3) . ?
U1 O8 2.346(3) . ?
U1 O7 2.273(3) . ?
U2 U3 3.6994(5) . ?
U2 O15 2.478(3) . ?
U2 O13 2.350(3) . ?
U2 O14 2.530(3) . ?
U2 O4 1.779(3) . ?
U2 O3 1.772(3) . ?
U2 O7 2.227(3) . ?
U2 O9 2.314(3) . ?
U2 C37 2.875(4) . ?
U3 O18 2.487(3) . ?
U3 O5 1.792(4) . ?
U3 O6 1.785(4) . ?
U3 O8 2.293(3) . ?
U3 O7 2.274(3) . ?
U3 O9 2.333(3) . ?
U3 O17 2.672(5) . ?
O25 C68 1.221(7) . ?
O12 C19 1.245(4) . ?
O19 C57 1.225(6) . ?
O18 C55 1.248(5) . ?
O15 C37 1.260(5) . ?
O21 C59 1.220(6) . ?
O13 C19 1.277(5) . ?
O20 C58 1.213(7) . ?
O14 C37 1.264(5) . ?
O30 C87 1.231(5) . ?
O31 C89 1.220(5) . ?
O32 C91 1.220(5) . ?
O33 C93 1.229(5) . ?
O26 C79 1.217(5) . ?
O28 C83 1.225(6) . ?
O16 H16A 0.8585 . ?
O16 H16B 0.8588 . ?
O10 C1 1.277(5) . ?
O11 C1 1.238(5) . ?
N3 C31 1.348(6) . ?
N3 C27 1.345(5) . ?
N3 C26 1.491(5) . ?
O24 C66 1.226(6) . ?
N25 C83 1.368(6) . ?
N25 C100 1.445(6) . ?
N25 C84 1.445(6) . ?
N36 C88 1.447(5) . ?
N36 C89 1.367(6) . ?
N36 C100 1.449(6) . ?
N35 C99 1.445(5) . ?
N35 C89 1.363(6) . ?
N35 C90 1.445(6) . ?
N26 C82 1.451(5) . ?
N26 C99 1.445(6) . ?
N26 C83 1.366(6) . ?
N27 C98 1.451(5) . ?
N27 C82 1.436(5) . ?
N27 C81 1.363(6) . ?
N34 C98 1.451(5) . ?
N34 C91 1.379(6) . ?
N34 C90 1.444(6) . ?
N33 C97 1.449(5) . ?
N33 C91 1.368(5) . ?
N33 C92 1.447(5) . ?
N28 C97 1.446(5) . ?
N28 C80 1.453(5) . ?
N28 C81 1.366(5) . ?
N29 C96 1.455(5) . ?
N29 C79 1.384(5) . ?
N29 C80 1.441(5) . ?
N32 C96 1.446(5) . ?
N32 C93 1.355(5) . ?
N32 C92 1.447(5) . ?
N31 C95 1.455(5) . ?
N31 C94 1.448(5) . ?
N31 C93 1.361(5) . ?
N30 C95 1.448(5) . ?
N30 C79 1.358(6) . ?
N30 C86 1.440(5) 7 ?
N22 C62 1.364(8) . ?
N22 C77 1.443(7) . ?
N22 C61 1.446(8) . ?
N10 C77 1.456(7) . ?
N10 C57 1.375(8) . ?
N10 C69 1.441(9) 5_656 ?
N9 C76 1.445(6) . ?
N9 C57 1.371(8) . ?
N9 C56 1.439(8) . ?
N21 C62 1.366(8) . ?
N21 C76 1.443(7) . ?
N21 C63 1.432(8) . ?
N20 C63 1.437(8) . ?
N20 C64 1.370(8) . ?
N20 C75 1.441(7) . ?
N8 C55 1.355(7) . ?
N8 C56 1.438(8) . ?
N8 C75 1.445(7) . ?
N7 C55 1.342(7) . ?
N7 C60 1.457(8) . ?
N7 C74 1.468(6) . ?
N19 C74 1.439(7) . ?
N19 C64 1.380(8) . ?
N19 C65 1.442(8) . ?
N18 C73 1.453(7) . ?
N18 C66 1.376(7) . ?
N18 C65 1.425(8) . ?
N14 C60 1.441(7) . ?
N14 C73 1.448(7) . ?
N14 C59 1.379(7) . ?
N13 C59 1.364(7) . ?
N13 C72 1.448(7) . ?
N13 C78 1.435(7) . ?
N17 C66 1.357(7) . ?
N17 C72 1.448(7) . ?
N17 C67 1.447(8) . ?
N16 C68 1.371(8) . ?
N16 C71 1.449(7) . ?
N16 C67 1.440(8) . ?
N12 C58 1.363(7) . ?
N12 C71 1.437(7) . ?
N12 C78 1.445(8) . ?
N11 C58 1.371(7) . ?
N11 C61 1.441(8) 5_656 ?
N11 C70 1.437(8) . ?
N15 C68 1.372(8) . ?
N15 C69 1.448(8) . ?
N15 C70 1.471(7) . ?
O29 C85 1.209(5) . ?
O17 H17A 0.8496 . ?
O17 H17B 0.8500 . ?
O27 C81 1.222(5) . ?
C96 H96 0.9800 . ?
C96 C95 1.538(6) . ?
C97 H97 0.9800 . ?
C97 C98 1.540(6) . ?
C19 C20 1.486(5) . ?
C1 C2 1.500(6) . ?
N6 C52 1.329(7) . ?
N6 C53 1.339(7) . ?
N5 C45 1.341(6) . ?
N5 C49 1.335(7) . ?
N5 C44 1.499(6) . ?
O23 C64 1.215(7) . ?
O22 C62 1.227(7) . ?
C20 C25 1.389(5) . ?
C20 C21 1.387(6) . ?
C37 C38 1.497(5) . ?
C38 C43 1.378(6) . ?
C38 C39 1.395(6) . ?
C5 C6 1.391(6) . ?
C5 C4 1.390(6) . ?
C5 C8 1.506(6) . ?
C95 H95 0.9800 . ?
C32 C29 1.495(6) . ?
C32 C33 1.360(7) . ?
C32 C36 1.390(7) . ?
C2 C3 1.397(6) . ?
C2 C7 1.385(6) . ?
N4 C35 1.310(8) . ?
N4 C34 1.310(8) . ?
C102 H102 0.9800 . ?
C102 C101 1.542(6) . ?
C102 N23 1.441(5) . ?
C102 N38 1.453(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(6) . ?
C29 C30 1.378(6) . ?
C29 C28 1.395(6) . ?
C50 C47 1.481(6) . ?
C50 C51 1.380(7) . ?
C50 C54 1.376(7) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 N23 1.448(6) 7 ?
C21 H21 0.9300 . ?
C21 C22 1.383(6) . ?
C98 H98 0.9800 . ?
C6 H6 0.9300 . ?
C6 C7 1.380(6) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C11 C12 1.395(6) . ?
C11 C14 1.488(6) . ?
C11 C10 1.380(7) . ?
C99 H99 0.9800 . ?
C99 C100 1.550(6) . ?
C87 N38 1.366(5) . ?
C87 N37 1.368(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(6) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 N37 1.442(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(7) . ?
C46 C45 1.366(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 N38 1.437(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.384(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(6) . ?
C47 C48 1.399(6) . ?
C7 H7 0.9300 . ?
C13 H13 0.9300 . ?
C13 N1 1.337(6) . ?
C85 N23 1.366(6) . ?
C85 N24 1.380(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C4 H4 0.9300 . ?
C51 H51 0.9300 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C45 H45 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.368(7) . ?
C54 H54 0.9300 . ?
C54 C53 1.374(8) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.364(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(7) . ?
C9 N1 1.344(6) . ?
C41 C42 1.376(7) . ?
C41 C44 1.515(6) . ?
C41 C40 1.372(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C14 C15 1.387(8) . ?
C14 C18 1.371(8) . ?
C73 H73 0.9800 . ?
C73 C72 1.536(9) . ?
C53 H53 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.505(5) . ?
C100 H100 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N1 1.495(5) . ?
C101 H101 0.9800 . ?
C101 N37 1.439(6) . ?
C101 N24 1.446(5) . ?
C76 H76 0.9800 . ?
C76 C77 1.517(9) . ?
C77 H77 0.9800 . ?
N2 C17 1.324(10) . ?
N2 C16 1.299(10) . ?
C10 H10 0.9300 . ?
C48 H48 0.9300 . ?
C28 H28 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 N24 1.434(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(7) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.393(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(7) . ?
C42 H42 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C74 H74 0.9800 . ?
C74 C75 1.528(9) . ?
C40 H40 0.9300 . ?
C72 H72 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C71 H71 0.9800 . ?
C71 C70 1.537(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.387(9) . ?
C35 H35 0.9300 . ?
C75 H75 0.9800 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.400(8) . ?
C17 H17 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C34 H34 0.9300 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C70 H70 0.9800 . ?
C16 H16 0.9300 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 31.1(7) . . . . ?
U1 O12 C19 C20 -149.6(3) . . . . ?
U1 O10 C1 O11 -1.6(7) . . . . ?
U1 O10 C1 C2 -179.4(3) . . . . ?
U2 O15 C37 O14 -2.8(4) . . . . ?
U2 O15 C37 C38 175.3(3) . . . . ?
U2 O13 C19 O12 33.1(6) . . . . ?
U2 O13 C19 C20 -146.1(3) . . . . ?
U2 O14 C37 O15 2.7(4) . . . . ?
U2 O14 C37 C38 -175.3(3) . . . . ?
U3 O18 C55 N8 92.6(5) . . . . ?
U3 O18 C55 N7 -87.4(5) . . . . ?
O12 C19 C20 C25 -156.3(4) . . . . ?
O12 C19 C20 C21 29.7(6) . . . . ?
O15 C37 C38 C43 -172.9(4) . . . . ?
O15 C37 C38 C39 4.8(6) . . . . ?
O13 C19 C20 C25 23.0(5) . . . . ?
O13 C19 C20 C21 -151.0(4) . . . . ?
O14 C37 C38 C43 5.2(6) . . . . ?
O14 C37 C38 C39 -177.1(4) . . . . ?
O30 C87 N38 C102 174.2(4) . . . . ?
O30 C87 N38 C86 15.5(6) . . . . ?
O30 C87 N37 C88 -8.1(7) . . . . ?
O30 C87 N37 C101 -176.9(4) . . . . ?
O10 C1 C2 C3 175.3(4) . . . . ?
O10 C1 C2 C7 -3.2(6) . . . . ?
O11 C1 C2 C3 -2.6(7) . . . . ?
O11 C1 C2 C7 178.9(5) . . . . ?
N3 C27 C28 C29 -1.0(8) . . . . ?
N3 C26 C23 C22 -103.2(5) . . . . ?
N3 C26 C23 C24 81.6(5) . . . . ?
N25 C84 N24 C85 -115.1(5) . . . . ?
N25 C84 N24 C101 84.9(6) . . . . ?
N36 C88 N37 C87 110.9(5) . . . . ?
N36 C88 N37 C101 -81.6(5) . . . . ?
N35 C99 C100 N25 -118.0(4) . . . . ?
N35 C99 C100 N36 1.3(4) . . . . ?
N26 C99 C100 N25 2.1(4) . . . . ?
N26 C99 C100 N36 121.4(4) . . . . ?
N33 C97 C98 N27 -121.9(3) . . . . ?
N33 C97 C98 N34 -2.6(4) . . . . ?
N28 C97 C98 N27 -3.4(4) . . . . ?
N28 C97 C98 N34 115.9(3) . . . . ?
N29 C96 C95 N31 -117.6(3) . . . . ?
N29 C96 C95 N30 2.3(4) . . . . ?
N32 C96 C95 N31 2.3(4) . . . . ?
N32 C96 C95 N30 122.2(3) . . . . ?
N30 C86 N38 C102 84.7(5) 7 . . . ?
N30 C86 N38 C87 -118.7(4) 7 . . . ?
N9 C76 C77 N22 127.3(4) . . . . ?
N9 C76 C77 N10 7.8(5) . . . . ?
N21 C76 C77 N22 8.1(5) . . . . ?
N21 C76 C77 N10 -111.4(4) . . . . ?
N7 C74 C75 N20 110.5(4) . . . . ?
N7 C74 C75 N8 -8.4(5) . . . . ?
N19 C74 C75 N20 -7.5(5) . . . . ?
N19 C74 C75 N8 -126.4(4) . . . . ?
N18 C73 C72 N13 120.2(4) . . . . ?
N18 C73 C72 N17 -1.2(5) . . . . ?
N14 C73 C72 N13 0.7(5) . . . . ?
N14 C73 C72 N17 -120.7(4) . . . . ?
N16 C71 C70 N11 120.8(5) . . . . ?
N16 C71 C70 N15 0.8(6) . . . . ?
N12 C71 C70 N11 -0.4(5) . . . . ?
N12 C71 C70 N15 -120.4(5) . . . . ?
O29 C85 N23 C102 -177.7(4) . . . . ?
O29 C85 N23 C94 -8.5(7) . . . 7 ?
O29 C85 N24 C101 175.1(4) . . . . ?
O29 C85 N24 C84 13.2(7) . . . . ?
C96 N29 C79 O26 -174.3(4) . . . . ?
C96 N29 C79 N30 3.5(5) . . . . ?
C96 N29 C80 N28 -84.9(5) . . . . ?
C96 N32 C93 O33 174.1(4) . . . . ?
C96 N32 C93 N31 -4.1(5) . . . . ?
C96 N32 C92 N33 76.3(5) . . . . ?
C97 N33 C91 O32 -175.5(4) . . . . ?
C97 N33 C91 N34 5.6(5) . . . . ?
C97 N33 C92 N32 -87.0(5) . . . . ?
C97 N28 C80 N29 77.0(5) . . . . ?
C97 N28 C81 N27 -5.6(5) . . . . ?
C97 N28 C81 O27 175.2(4) . . . . ?
C19 C20 C25 C24 -174.0(4) . . . . ?
C19 C20 C21 C22 172.9(4) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C1 C2 C7 C6 177.3(4) . . . . ?
N6 C52 C51 C50 1.1(8) . . . . ?
N5 C49 C48 C47 2.3(7) . . . . ?
C20 C25 C24 C23 0.8(6) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
C37 C38 C43 C42 179.0(4) . . . . ?
C37 C38 C39 C40 -177.6(5) . . . . ?
C38 C43 C42 C41 -1.3(8) . . . . ?
C38 C39 C40 C41 -1.6(8) . . . . ?
C5 C6 C7 C2 2.2(7) . . . . ?
C5 C8 N1 C13 53.7(6) . . . . ?
C5 C8 N1 C9 -131.0(5) . . . . ?
C95 N31 C94 N23 -83.2(5) . . . 7 ?
C95 N31 C93 O33 -172.5(4) . . . . ?
C95 N31 C93 N32 5.7(5) . . . . ?
C95 N30 C79 O26 176.0(4) . . . . ?
C95 N30 C79 N29 -1.9(5) . . . . ?
C32 C29 C30 C31 172.5(5) . . . . ?
C32 C29 C28 C27 -172.6(5) . . . . ?
C32 C33 C34 N4 1.2(11) . . . . ?
C32 C36 C35 N4 0.3(10) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C102 C101 N37 C87 0.7(4) . . . . ?
C102 C101 N37 C88 -167.9(4) . . . . ?
C102 C101 N24 C85 3.7(5) . . . . ?
C102 C101 N24 C84 165.3(4) . . . . ?
C25 C20 C21 C22 -1.1(6) . . . . ?
C79 N29 C96 N32 -115.1(4) . . . . ?
C79 N29 C96 C95 -3.6(4) . . . . ?
C79 N29 C80 N28 121.6(4) . . . . ?
C79 N30 C95 N31 111.7(4) . . . . ?
C79 N30 C95 C96 -0.4(4) . . . . ?
C29 C32 C33 C34 174.7(5) . . . . ?
C29 C32 C36 C35 -175.5(5) . . . . ?
C29 C30 C31 N3 0.8(8) . . . . ?
C50 C47 C48 C49 178.1(4) . . . . ?
C50 C54 C53 N6 2.7(9) . . . . ?
C94 N31 C95 N30 81.4(5) . . . . ?
C94 N31 C95 C96 -166.7(4) . . . . ?
C94 N31 C93 O33 -10.4(7) . . . . ?
C94 N31 C93 N32 167.9(4) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
C21 C22 C23 C26 -175.9(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C98 N27 C82 N26 -80.1(5) . . . . ?
C98 N27 C81 N28 3.1(5) . . . . ?
C98 N27 C81 O27 -177.7(5) . . . . ?
C98 N34 C91 O32 173.6(4) . . . . ?
C98 N34 C91 N33 -7.5(5) . . . . ?
C98 N34 C90 N35 88.8(5) . . . . ?
C6 C5 C4 C3 0.9(7) . . . . ?
C6 C5 C8 N1 -82.6(5) . . . . ?
C82 N26 C99 N35 -84.5(5) . . . . ?
C82 N26 C99 C100 164.2(4) . . . . ?
C82 N26 C83 O28 12.6(8) . . . . ?
C82 N26 C83 N25 -167.4(4) . . . . ?
C82 N27 C98 N34 79.9(5) . . . . ?
C82 N27 C98 C97 -168.7(4) . . . . ?
C82 N27 C81 N28 172.0(4) . . . . ?
C82 N27 C81 O27 -8.8(7) . . . . ?
C11 C12 C13 N1 -0.1(7) . . . . ?
C11 C14 C15 C16 -174.4(5) . . . . ?
C11 C14 C18 C17 174.5(5) . . . . ?
C99 N35 C89 O31 -176.9(5) . . . . ?
C99 N35 C89 N36 2.5(5) . . . . ?
C99 N35 C90 N34 -79.8(5) . . . . ?
C99 N26 C82 N27 87.3(5) . . . . ?
C99 N26 C83 O28 176.1(5) . . . . ?
C99 N26 C83 N25 -3.9(5) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C88 N36 C89 O31 11.7(8) . . . . ?
C88 N36 C89 N35 -167.7(4) . . . . ?
C88 N36 C100 N25 -82.7(5) . . . . ?
C88 N36 C100 C99 166.0(4) . . . . ?
C46 C47 C48 C49 -3.0(7) . . . . ?
C30 C29 C28 C27 3.7(7) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C93 N32 C96 N29 113.0(4) . . . . ?
C93 N32 C96 C95 1.0(4) . . . . ?
C93 N32 C92 N33 -118.0(4) . . . . ?
C93 N31 C95 N30 -116.8(4) . . . . ?
C93 N31 C95 C96 -4.9(4) . . . . ?
C93 N31 C94 N23 116.8(4) . . . 7 ?
C86 N30 C95 N31 -80.0(5) 7 . . . ?
C86 N30 C95 C96 168.0(3) 7 . . . ?
C86 N30 C79 O26 7.4(7) 7 . . . ?
C86 N30 C79 N29 -170.4(3) 7 . . . ?
C52 N6 C53 C54 -1.3(9) . . . . ?
C91 N34 C98 N27 117.6(4) . . . . ?
C91 N34 C98 C97 6.2(4) . . . . ?
C91 N34 C90 N35 -119.4(4) . . . . ?
C91 N33 C97 N28 -113.1(4) . . . . ?
C91 N33 C97 C98 -1.7(4) . . . . ?
C91 N33 C92 N32 123.5(4) . . . . ?
C43 C38 C39 C40 0.1(8) . . . . ?
C12 C11 C14 C15 157.1(5) . . . . ?
C12 C11 C14 C18 -19.9(7) . . . . ?
C12 C11 C10 C9 -3.1(8) . . . . ?
C12 C13 N1 C9 -1.8(7) . . . . ?
C12 C13 N1 C8 173.6(4) . . . . ?
C47 C50 C51 C52 -176.5(5) . . . . ?
C47 C50 C54 C53 174.7(5) . . . . ?
C47 C46 C45 N5 1.0(7) . . . . ?
C83 N25 C100 N36 -116.1(4) . . . . ?
C83 N25 C100 C99 -4.6(5) . . . . ?
C83 N25 C84 N24 115.9(5) . . . . ?
C83 N26 C82 N27 -111.0(5) . . . . ?
C83 N26 C99 N35 112.3(4) . . . . ?
C83 N26 C99 C100 1.0(5) . . . . ?
C7 C2 C3 C4 0.0(7) . . . . ?
C80 N28 C97 N33 -84.7(5) . . . . ?
C80 N28 C97 C98 163.4(4) . . . . ?
C80 N28 C81 N27 -162.8(4) . . . . ?
C80 N28 C81 O27 17.9(7) . . . . ?
C80 N29 C96 N32 89.4(5) . . . . ?
C80 N29 C96 C95 -159.1(3) . . . . ?
C80 N29 C79 O26 -17.9(6) . . . . ?
C80 N29 C79 N30 159.9(4) . . . . ?
C4 C5 C6 C7 -2.1(7) . . . . ?
C4 C5 C8 N1 100.9(5) . . . . ?
C51 C50 C47 C46 43.6(6) . . . . ?
C51 C50 C47 C48 -137.5(5) . . . . ?
C51 C50 C54 C53 -2.1(8) . . . . ?
C92 N33 C97 N28 94.9(4) . . . . ?
C92 N33 C97 C98 -153.6(3) . . . . ?
C92 N33 C91 O32 -23.5(6) . . . . ?
C92 N33 C91 N34 157.6(4) . . . . ?
C92 N32 C96 N29 -80.0(5) . . . . ?
C92 N32 C96 C95 168.0(3) . . . . ?
C92 N32 C93 O33 7.2(6) . . . . ?
C92 N32 C93 N31 -171.1(4) . . . . ?
C55 N8 C56 N9 112.8(5) . . . . ?
C55 N8 C75 N20 -107.6(6) . . . . ?
C55 N8 C75 C74 3.7(6) . . . . ?
C55 N7 C60 N14 -123.4(5) . . . . ?
C55 N7 C74 N19 123.1(6) . . . . ?
C55 N7 C74 C75 11.0(5) . . . . ?
C45 N5 C49 C48 0.2(7) . . . . ?
C45 N5 C44 C41 -91.8(5) . . . . ?
C45 C46 C47 C50 -179.7(4) . . . . ?
C45 C46 C47 C48 1.4(7) . . . . ?
C49 N5 C45 C46 -1.9(7) . . . . ?
C49 N5 C44 C41 81.7(5) . . . . ?
C54 C50 C47 C46 -133.1(5) . . . . ?
C54 C50 C47 C48 45.7(7) . . . . ?
C54 C50 C51 C52 0.4(8) . . . . ?
C89 N36 C88 N37 -112.2(5) . . . . ?
C89 N36 C100 N25 111.3(4) . . . . ?
C89 N36 C100 C99 0.0(5) . . . . ?
C89 N35 C99 N26 -114.0(4) . . . . ?
C89 N35 C99 C100 -2.4(5) . . . . ?
C89 N35 C90 N34 112.1(5) . . . . ?
C31 N3 C27 C28 -1.9(7) . . . . ?
C31 N3 C26 C23 -131.3(5) . . . . ?
C27 N3 C31 C30 2.0(7) . . . . ?
C27 N3 C26 C23 53.2(6) . . . . ?
C60 N7 C55 O18 12.3(7) . . . . ?
C60 N7 C55 N8 -167.7(4) . . . . ?
C60 N7 C74 N19 -78.5(7) . . . . ?
C60 N7 C74 C75 169.4(4) . . . . ?
C60 N14 C73 N18 85.1(6) . . . . ?
C60 N14 C73 C72 -163.1(5) . . . . ?
C60 N14 C59 O21 -12.3(8) . . . . ?
C60 N14 C59 N13 165.6(5) . . . . ?
C14 C11 C12 C13 -173.9(4) . . . . ?
C14 C11 C10 C9 173.2(5) . . . . ?
C14 C15 C16 N2 -0.6(10) . . . . ?
C14 C18 C17 N2 0.2(11) . . . . ?
C58 N12 C71 N16 -112.7(6) . . . . ?
C58 N12 C71 C70 -0.9(6) . . . . ?
C58 N12 C78 N13 108.5(6) . . . . ?
C58 N11 C70 N15 114.2(6) . . . . ?
C58 N11 C70 C71 1.6(6) . . . . ?
C73 N18 C66 O24 173.3(5) . . . . ?
C73 N18 C66 N17 -5.1(6) . . . . ?
C73 N18 C65 N19 79.6(7) . . . . ?
C73 N14 C60 N7 -87.5(6) . . . . ?
C73 N14 C59 O21 -172.1(5) . . . . ?
C73 N14 C59 N13 5.8(6) . . . . ?
C53 N6 C52 C51 -0.6(8) . . . . ?
C26 N3 C31 C30 -173.4(5) . . . . ?
C26 N3 C27 C28 173.5(4) . . . . ?
C26 C23 C24 C25 174.8(4) . . . . ?
C100 N25 C83 O28 -174.5(5) . . . . ?
C100 N25 C83 N26 5.4(5) . . . . ?
C100 N25 C84 N24 -83.8(6) . . . . ?
C100 N36 C88 N37 83.2(6) . . . . ?
C100 N36 C89 O31 177.9(5) . . . . ?
C100 N36 C89 N35 -1.5(5) . . . . ?
C8 C5 C6 C7 -178.6(4) . . . . ?
C8 C5 C4 C3 177.4(4) . . . . ?
C101 C102 N23 C94 -166.6(4) . . . 7 ?
C101 C102 N23 C85 2.6(4) . . . . ?
C101 C102 N38 C87 5.9(4) . . . . ?
C101 C102 N38 C86 164.4(3) . . . . ?
C62 N22 C77 N10 109.5(6) . . . . ?
C62 N22 C77 C76 -2.8(5) . . . . ?
C62 N22 C61 N11 -116.2(6) . . . 5_656 ?
C62 N21 C76 N9 -123.7(5) . . . . ?
C62 N21 C76 C77 -11.2(5) . . . . ?
C62 N21 C63 N20 129.7(5) . . . . ?
C76 N9 C57 O19 176.9(5) . . . . ?
C76 N9 C57 N10 -2.5(6) . . . . ?
C76 N9 C56 N8 82.3(7) . . . . ?
C76 N21 C62 N22 9.8(6) . . . . ?
C76 N21 C62 O22 -172.6(5) . . . . ?
C76 N21 C63 N20 -80.3(7) . . . . ?
C77 N22 C62 N21 -4.1(6) . . . . ?
C77 N22 C62 O22 178.3(5) . . . . ?
C77 N22 C61 N11 84.0(6) . . . 5_656 ?
C77 N10 C57 O19 -171.5(5) . . . . ?
C77 N10 C57 N9 8.0(6) . . . . ?
C10 C11 C12 C13 2.5(7) . . . . ?
C10 C11 C14 C15 -19.1(7) . . . . ?
C10 C11 C14 C18 163.9(6) . . . . ?
C10 C9 N1 C13 1.2(8) . . . . ?
C10 C9 N1 C8 -174.3(5) . . . . ?
C81 N27 C98 N34 -111.0(4) . . . . ?
C81 N27 C98 C97 0.4(5) . . . . ?
C81 N27 C82 N26 112.1(5) . . . . ?
C81 N28 C97 N33 117.5(4) . . . . ?
C81 N28 C97 C98 5.6(5) . . . . ?
C81 N28 C80 N29 -127.5(4) . . . . ?
C28 C29 C30 C31 -3.6(7) . . . . ?
C66 N18 C73 N14 115.6(6) . . . . ?
C66 N18 C73 C72 3.8(6) . . . . ?
C66 N18 C65 N19 -115.5(6) . . . . ?
C66 N17 C72 N13 -114.6(6) . . . . ?
C66 N17 C72 C73 -1.8(6) . . . . ?
C66 N17 C67 N16 108.0(6) . . . . ?
C84 N25 C83 O28 -12.4(8) . . . . ?
C84 N25 C83 N26 167.5(4) . . . . ?
C84 N25 C100 N36 82.0(5) . . . . ?
C84 N25 C100 C99 -166.5(4) . . . . ?
C33 C32 C29 C30 159.7(5) . . . . ?
C33 C32 C29 C28 -24.2(7) . . . . ?
C33 C32 C36 C35 1.0(8) . . . . ?
C90 N35 C99 N26 77.0(5) . . . . ?
C90 N35 C99 C100 -171.4(4) . . . . ?
C90 N35 C89 O31 -7.6(8) . . . . ?
C90 N35 C89 N36 171.8(4) . . . . ?
C90 N34 C98 N27 -88.4(5) . . . . ?
C90 N34 C98 C97 160.3(4) . . . . ?
C90 N34 C91 O32 19.4(7) . . . . ?
C90 N34 C91 N33 -161.7(4) . . . . ?
C63 N21 C62 N22 163.2(5) . . . . ?
C63 N21 C62 O22 -19.2(8) . . . . ?
C63 N21 C76 N9 83.9(6) . . . . ?
C63 N21 C76 C77 -163.5(5) . . . . ?
C63 N20 C64 N19 -155.1(5) . . . . ?
C63 N20 C64 O23 24.1(8) . . . . ?
C63 N20 C75 N8 -88.0(7) . . . . ?
C63 N20 C75 C74 160.4(5) . . . . ?
C36 C32 C29 C30 -24.0(7) . . . . ?
C36 C32 C29 C28 152.0(5) . . . . ?
C36 C32 C33 C34 -1.7(9) . . . . ?
C39 C38 C43 C42 1.4(7) . . . . ?
C42 C41 C44 N5 -105.6(5) . . . . ?
C42 C41 C40 C39 1.7(8) . . . . ?
C57 N10 C77 N22 -121.8(6) . . . . ?
C57 N10 C77 C76 -9.8(6) . . . . ?
C57 N9 C76 N21 108.9(6) . . . . ?
C57 N9 C76 C77 -3.6(6) . . . . ?
C57 N9 C56 N8 -115.6(6) . . . . ?
C44 N5 C45 C46 171.6(4) . . . . ?
C44 N5 C49 C48 -173.2(4) . . . . ?
C44 C41 C42 C43 176.5(5) . . . . ?
C44 C41 C40 C39 -175.0(5) . . . . ?
C59 N14 C60 N7 115.0(5) . . . . ?
C59 N14 C73 N18 -115.7(5) . . . . ?
C59 N14 C73 C72 -3.9(6) . . . . ?
C59 N13 C72 N17 115.1(6) . . . . ?
C59 N13 C72 C73 2.8(6) . . . . ?
C59 N13 C78 N12 -110.4(6) . . . . ?
C74 N7 C55 O18 170.8(4) . . . . ?
C74 N7 C55 N8 -9.3(5) . . . . ?
C74 N7 C60 N14 80.7(6) . . . . ?
C74 N19 C64 N20 -8.2(6) . . . . ?
C74 N19 C64 O23 172.6(5) . . . . ?
C74 N19 C65 N18 -88.7(7) . . . . ?
C68 N16 C71 N12 115.5(6) . . . . ?
C68 N16 C71 C70 3.6(6) . . . . ?
C68 N16 C67 N17 -111.5(6) . . . . ?
C68 N15 C69 N10 124.1(6) . . . 5_656 ?
C68 N15 C70 N11 -117.2(6) . . . . ?
C68 N15 C70 C71 -4.9(6) . . . . ?
C40 C41 C42 C43 -0.3(8) . . . . ?
C40 C41 C44 N5 71.1(6) . . . . ?
C72 N13 C59 O21 172.6(5) . . . . ?
C72 N13 C59 N14 -5.3(6) . . . . ?
C72 N13 C78 N12 88.9(6) . . . . ?
C72 N17 C66 O24 -174.1(5) . . . . ?
C72 N17 C66 N18 4.2(6) . . . . ?
C72 N17 C67 N16 -78.0(7) . . . . ?
C56 N9 C76 N21 -87.3(7) . . . . ?
C56 N9 C76 C77 160.2(5) . . . . ?
C56 N9 C57 O19 13.1(9) . . . . ?
C56 N9 C57 N10 -166.4(5) . . . . ?
C56 N8 C55 O18 -5.6(8) . . . . ?
C56 N8 C55 N7 174.4(5) . . . . ?
C56 N8 C75 N20 81.2(7) . . . . ?
C56 N8 C75 C74 -167.5(5) . . . . ?
C71 N16 C68 O25 173.1(6) . . . . ?
C71 N16 C68 N15 -6.8(6) . . . . ?
C71 N16 C67 N17 89.8(7) . . . . ?
C71 N12 C58 O20 -175.4(5) . . . . ?
C71 N12 C58 N11 1.9(6) . . . . ?
C71 N12 C78 N13 -77.5(7) . . . . ?
C69 N10 C77 N22 84.1(7) 5_656 . . . ?
C69 N10 C77 C76 -163.9(5) 5_656 . . . ?
C69 N10 C57 O19 -17.6(9) 5_656 . . . ?
C69 N10 C57 N9 161.9(5) 5_656 . . . ?
C69 N15 C68 O25 -15.3(9) . . . . ?
C69 N15 C68 N16 164.7(5) . . . . ?
C69 N15 C70 N11 85.6(7) . . . . ?
C69 N15 C70 C71 -162.2(5) . . . . ?
C64 N20 C63 N21 -119.4(6) . . . . ?
C64 N20 C75 N8 114.7(6) . . . . ?
C64 N20 C75 C74 3.1(6) . . . . ?
C64 N19 C74 N7 -101.2(6) . . . . ?
C64 N19 C74 C75 9.8(5) . . . . ?
C64 N19 C65 N18 100.5(6) . . . . ?
C15 C14 C18 C17 -2.6(9) . . . . ?
C35 N4 C34 C33 0.2(11) . . . . ?
C75 N20 C63 N21 85.1(7) . . . . ?
C75 N20 C64 N19 2.9(6) . . . . ?
C75 N20 C64 O23 -177.9(5) . . . . ?
C75 N8 C55 O18 -176.8(4) . . . . ?
C75 N8 C55 N7 3.2(6) . . . . ?
C75 N8 C56 N9 -77.1(7) . . . . ?
N1 C9 C10 C11 1.3(9) . . . . ?
N23 C102 C101 N37 -123.6(3) . . . . ?
N23 C102 C101 N24 -3.6(4) . . . . ?
N23 C102 N38 C87 118.1(4) . . . . ?
N23 C102 N38 C86 -83.5(5) . . . . ?
N23 C85 N24 C101 -2.3(5) . . . . ?
N23 C85 N24 C84 -164.2(4) . . . . ?
N38 C102 C101 N37 -3.8(4) . . . . ?
N38 C102 C101 N24 116.2(3) . . . . ?
N38 C102 N23 C94 81.9(5) . . . 7 ?
N38 C102 N23 C85 -108.9(4) . . . . ?
N38 C87 N37 C88 171.8(4) . . . . ?
N38 C87 N37 C101 3.0(5) . . . . ?
N37 C87 N38 C102 -5.7(4) . . . . ?
N37 C87 N38 C86 -164.3(4) . . . . ?
N37 C101 N24 C85 115.7(4) . . . . ?
N37 C101 N24 C84 -82.8(5) . . . . ?
N24 C85 N23 C102 -0.4(5) . . . . ?
N24 C85 N23 C94 168.9(4) . . . 7 ?
N24 C101 N37 C87 -110.8(4) . . . . ?
N24 C101 N37 C88 80.6(5) . . . . ?
C67 N17 C66 O24 0.5(9) . . . . ?
C67 N17 C66 N18 178.9(5) . . . . ?
C67 N17 C72 N13 71.0(7) . . . . ?
C67 N17 C72 C73 -176.2(5) . . . . ?
C67 N16 C68 O25 12.7(9) . . . . ?
C67 N16 C68 N15 -167.2(5) . . . . ?
C67 N16 C71 N12 -84.1(7) . . . . ?
C67 N16 C71 C70 164.0(5) . . . . ?
C18 C14 C15 C16 2.8(8) . . . . ?
C17 N2 C16 C15 -1.8(10) . . . . ?
C61 N22 C62 N21 -165.9(5) . . . . ?
C61 N22 C62 O22 16.5(8) . . . . ?
C61 N22 C77 N10 -88.7(6) . . . . ?
C61 N22 C77 C76 159.1(5) . . . . ?
C61 N11 C58 O20 14.4(8) 5_656 . . . ?
C61 N11 C58 N12 -163.0(5) 5_656 . . . ?
C61 N11 C70 N15 -85.0(6) 5_656 . . . ?
C61 N11 C70 C71 162.4(5) 5_656 . . . ?
C34 N4 C35 C36 -0.9(10) . . . . ?
C78 N13 C59 O21 9.9(8) . . . . ?
C78 N13 C59 N14 -168.0(4) . . . . ?
C78 N13 C72 N17 -82.7(7) . . . . ?
C78 N13 C72 C73 165.1(5) . . . . ?
C78 N12 C58 O20 -0.8(8) . . . . ?
C78 N12 C58 N11 176.6(4) . . . . ?
C78 N12 C71 N16 72.8(7) . . . . ?
C78 N12 C71 C70 -175.4(5) . . . . ?
C65 N19 C74 N7 87.0(7) . . . . ?
C65 N19 C74 C75 -162.0(5) . . . . ?
C65 N19 C64 N20 163.6(5) . . . . ?
C65 N19 C64 O23 -15.5(8) . . . . ?
C65 N18 C73 N14 -78.1(7) . . . . ?
C65 N18 C73 C72 170.2(5) . . . . ?
C65 N18 C66 O24 6.7(9) . . . . ?
C65 N18 C66 N17 -171.6(5) . . . . ?
C70 N11 C58 O20 175.2(5) . . . . ?
C70 N11 C58 N12 -2.2(6) . . . . ?
C70 N15 C68 O25 -172.7(6) . . . . ?
C70 N15 C68 N16 7.3(6) . . . . ?
C70 N15 C69 N10 -81.0(8) . . . 5_656 ?
C16 N2 C17 C18 2.0(10) . . . . ?
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 0.341 0.250 988.5 169.1 ?
2 0.000 0.208 0.750 988.5 169.2 ?
3 0.188 0.337 0.186 52.0 16.1 ?
4 0.188 0.663 0.686 52.0 19.5 ?
5 0.183 0.138 0.914 9.1 0.0 ?
6 0.183 0.862 0.414 9.1 0.0 ?
7 0.500 -0.157 0.750 988.5 169.2 ?
8 0.500 -0.372 0.250 988.5 169.1 ?
9 0.312 0.163 0.814 52.0 18.2 ?
10 0.312 0.837 0.314 52.0 14.8 ?
11 0.317 0.362 0.086 9.1 0.7 ?
12 0.317 0.638 0.586 9.1 0.7 ?
13 0.688 0.163 0.686 52.0 19.5 ?
14 0.688 0.837 0.186 52.0 16.1 ?
15 0.683 0.362 0.414 9.1 0.0 ?
16 0.683 0.638 0.914 9.1 0.0 ?
17 0.812 0.337 0.314 52.0 14.8 ?
18 0.812 0.663 0.814 52.0 18.2 ?
19 0.817 0.138 0.586 9.1 0.7 ?
20 0.817 0.862 0.086 9.1 0.7 ?
