#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569137.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_1569137
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             2022-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.581(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.939(10)
_cell_length_b                   17.159(3)
_cell_length_c                   35.770(10)
_cell_measurement_reflns_used    8384
_cell_measurement_temperature    310.00
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.733
_cell_volume                     24614(10)
_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      310.00
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0365
_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            151637
_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         27.576
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8015.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.019
_refine_diff_density_min         -2.834
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         28361
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+152.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21778
_reflns_number_total             28361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_310K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569137
_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
Uanis(O17') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(O17')=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(O17)=Sof(H17A)=Sof(H17B)=FVAR(1)
4.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B), O17'(H17C,H17D)
4.b Ternary CH refined with riding coordinates:
 C96(H96), C101(H101), C102(H102), C100(H100), C95(H95), C99(H99), C97(H97),
 C98(H98), C76(H76), C75(H75), C74(H74), C77(H77), C78(H78), C72(H72), C73(H73),
  C71(H71)
4.c Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C88(H88A,H88B), C79(H79A,H79B), C90(H90A,H90B), C81(H81A,
 H81B), C92(H92A,H92B), C8(H8A,H8B), C26(H26A,H26B), C44(H44A,H44B), C94(H94A,
 H94B), C62(H62A,H62B), C83(H83A,H83B), C58(H58A,H58B), C64(H64A,H64B),
 C70(H70A,H70B), C66(H66A,H66B), C56(H56A,H56B), C68(H68A,H68B), C60(H60A,H60B)
4.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C13(H13), C46(H46), C12(H12), C25(H25), C30(H30),
 C27(H27), C43(H43), C45(H45), C22(H22), C28(H28), C3(H3), C51(H51), C4(H4),
 C31(H31), C9(H9), C6(H6), C52(H52), C10(H10), C49(H49), C54(H54), C36(H36),
 C7(H7), C42(H42), C53(H53), C48(H48), C39(H39), C33(H33), C15(H15), C40(H40),
 C35(H35), C18(H18), C17(H17), C34(H34), C16(H16)
;
_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 0.32999(2) 0.36351(2) 0.84346(2) 0.03715(5) Uani 1 1 d . . . . .
U2 U 0.34327(2) 0.56754(2) 0.79095(2) 0.03913(6) Uani 1 1 d . . . . .
U3 U 0.40913(2) 0.42039(2) 0.86305(2) 0.06924(9) Uani 1 1 d . . . . .
O22 O 0.60979(13) 0.1764(3) 1.1125(2) 0.100(2) Uani 1 1 d . . . . .
O20 O 0.38954(12) -0.0479(4) 0.7983(2) 0.0896(17) Uani 1 1 d . . . . .
O21 O 0.41831(12) 0.1510(3) 0.8126(2) 0.0833(16) Uani 1 1 d . . . . .
O18 O 0.45094(10) 0.3149(3) 0.9068(2) 0.0788(16) Uani 1 1 d . . . . .
O19 O 0.46980(13) 0.3031(4) 1.0258(3) 0.116(2) Uani 1 1 d . . . . .
O33 O 0.29918(10) 0.1451(2) 0.39469(16) 0.0607(11) Uani 1 1 d . . . . .
O32 O 0.36562(13) 0.2601(3) 0.49838(18) 0.0754(14) Uani 1 1 d . . . . .
O31 O 0.39494(14) 0.2862(3) 0.61995(18) 0.0795(15) Uani 1 1 d . . . . .
O30 O 0.36876(13) 0.2071(3) 0.68887(18) 0.0715(13) Uani 1 1 d . . . . .
O26 O 0.27234(11) 0.4788(3) 0.61912(16) 0.0662(12) Uani 1 1 d . . . . .
O27 O 0.30660(12) 0.5707(3) 0.55966(17) 0.0721(13) Uani 1 1 d . . . . .
O28 O 0.27836(11) 0.5447(2) 0.44021(15) 0.0576(10) Uani 1 1 d . . . . .
O29 O 0.20852(12) 0.4262(2) 0.34287(17) 0.0614(11) Uani 1 1 d . . . . .
O6 O 0.42732(12) 0.4776(3) 0.9145(2) 0.096(2) Uani 1 1 d . . . . .
O5 O 0.39386(11) 0.3607(3) 0.8136(2) 0.0841(16) Uani 1 1 d . . . . .
O9 O 0.39645(12) 0.5321(3) 0.8178(2) 0.093(2) Uani 1 1 d . . . . .
O13 O 0.29311(9) 0.5634(2) 0.78328(15) 0.0512(9) Uani 1 1 d . . . . .
O2 O 0.33073(10) 0.4190(2) 0.88572(15) 0.0555(10) Uani 1 1 d . . . . .
O8 O 0.38750(9) 0.3384(2) 0.88951(16) 0.0578(11) Uani 1 1 d . . . . .
O10 O 0.33999(10) 0.2516(2) 0.88936(14) 0.0509(9) Uani 1 1 d . . . . .
O16 O 0.27547(10) 0.3041(3) 0.81654(15) 0.0648(12) Uani 1 1 d . . . . .
H16A H 0.277801 0.279551 0.838990 0.097 Uiso 1 1 d R U . . .
H16B H 0.270241 0.269061 0.796390 0.097 Uiso 1 1 d R U . . .
O12 O 0.28138(9) 0.4379(2) 0.78155(13) 0.0470(9) Uani 1 1 d . . . . .
O7 O 0.35598(9) 0.4586(2) 0.83229(15) 0.0544(11) Uani 1 1 d . . . . .
O1 O 0.32612(10) 0.3050(2) 0.79951(14) 0.0521(9) Uani 1 1 d . . . . .
O14 O 0.31342(9) 0.6870(2) 0.74147(14) 0.0498(9) Uani 1 1 d . . . . .
O15 O 0.35947(10) 0.6528(2) 0.75121(15) 0.0553(10) Uani 1 1 d . . . . .
O4 O 0.36105(11) 0.6297(2) 0.84013(14) 0.0613(11) Uani 1 1 d . . . . .
O3 O 0.32310(11) 0.5117(2) 0.73946(16) 0.0611(11) Uani 1 1 d . . . . .
O11 O 0.38327(14) 0.2871(3) 0.96037(18) 0.096(2) Uani 1 1 d . . . . .
O23 O 0.58047(14) 0.1650(4) 0.9840(3) 0.123(3) Uani 1 1 d . . . . .
N1 N 0.34039(12) -0.0873(3) 1.00889(18) 0.0476(11) Uani 1 1 d . . . . .
N26 N 0.38663(14) 0.4092(3) 0.58878(19) 0.0625(14) Uani 1 1 d . . . . .
N35 N 0.35244(13) 0.5261(3) 0.56587(17) 0.0546(12) Uani 1 1 d . . . . .
N36 N 0.35036(12) 0.5082(3) 0.62496(18) 0.0547(12) Uani 1 1 d . . . . .
N25 N 0.38696(13) 0.3949(3) 0.65065(18) 0.0571(13) Uani 1 1 d . . . . .
N24 N 0.36825(13) 0.3412(3) 0.69368(18) 0.0532(12) Uani 1 1 d . . . . .
N37 N 0.32857(12) 0.4488(3) 0.66281(17) 0.0502(11) Uani 1 1 d . . . . .
N38 N 0.29593(11) 0.3816(3) 0.67415(16) 0.0435(10) Uani 1 1 d . . . . .
N23 N 0.33380(11) 0.2724(3) 0.70052(17) 0.0464(11) Uani 1 1 d . . . . .
N22 N 0.48014(17) -0.1938(5) 0.8530(3) 0.101(3) Uani 1 1 d . . . . .
N11 N 0.42222(15) -0.1545(5) 0.8149(3) 0.091(2) Uani 1 1 d . . . . .
N12 N 0.42946(17) -0.0502(6) 0.7852(3) 0.096(2) Uani 1 1 d . . . . .
N21 N 0.48775(18) -0.0883(6) 0.8226(3) 0.101(3) Uani 1 1 d . . . . .
N20 N 0.50523(18) 0.0435(6) 0.8242(3) 0.099(2) Uani 1 1 d . . . . .
N13 N 0.44828(15) 0.0824(5) 0.7939(2) 0.085(2) Uani 1 1 d . . . . .
N14 N 0.46853(14) 0.1947(4) 0.8307(2) 0.0808(19) Uani 1 1 d . . . . .
N19 N 0.52463(16) 0.1561(5) 0.8594(3) 0.096(2) Uani 1 1 d . . . . .
N18 N 0.54484(16) 0.2453(4) 0.9226(4) 0.100(3) Uani 1 1 d . . . . .
N7 N 0.48962(13) 0.2899(4) 0.8926(3) 0.081(2) Uani 1 1 d . . . . .
N8 N 0.50677(14) 0.3415(4) 0.9600(3) 0.090(2) Uani 1 1 d . . . . .
N17 N 0.56017(15) 0.2797(4) 0.9929(3) 0.099(3) Uani 1 1 d . . . . .
N16 N 0.57250(14) 0.2748(4) 1.0674(3) 0.092(2) Uani 1 1 d . . . . .
N9 N 0.51889(14) 0.3344(4) 1.0365(3) 0.092(2) Uani 1 1 d . . . . .
N10 N 0.52182(16) 0.2802(4) 1.0954(3) 0.096(2) Uani 1 1 d . . . . .
N15 N 0.57889(15) 0.2381(4) 1.1319(3) 0.095(3) Uani 1 1 d . . . . .
C23 C 0.17162(13) 0.5763(3) 0.70200(19) 0.0480(13) Uani 1 1 d . . . . .
C24 C 0.19284(13) 0.6208(3) 0.69874(19) 0.0467(13) Uani 1 1 d . . . . .
H24 H 0.185203 0.666889 0.681746 0.056 Uiso 1 1 calc R U . . .
N4 N -0.02558(17) 0.5062(6) 0.4022(2) 0.094(2) Uani 1 1 d . . . . .
C20 C 0.23683(12) 0.5292(3) 0.74467(17) 0.0370(10) Uani 1 1 d . . . . .
C96 C 0.35181(14) 0.4004(3) 0.7026(2) 0.0474(13) Uani 1 1 d . . . . .
H96 H 0.367813 0.431521 0.730277 0.057 Uiso 1 1 calc R U . . .
C101 C 0.26569(13) 0.3222(3) 0.33494(19) 0.0444(12) Uani 1 1 d . . . . .
H101 H 0.271037 0.339655 0.314006 0.053 Uiso 1 1 calc R U . . .
C19 C 0.27237(13) 0.5072(3) 0.77175(15) 0.0399(11) Uani 1 1 d . . . . .
O24 O 0.56088(14) 0.0508(4) 0.8878(2) 0.107(2) Uani 1 1 d . . . . .
O25 O 0.53378(14) -0.1474(4) 0.8891(3) 0.121(3) Uani 1 1 d . . . . .
C38 C 0.33328(14) 0.7691(3) 0.70856(18) 0.0453(12) Uani 1 1 d . . . . .
C102 C 0.23512(13) 0.2678(3) 0.3099(2) 0.0435(12) Uani 1 1 d . . . . .
H102 H 0.226004 0.260551 0.277108 0.052 Uiso 1 1 calc R U . . .
C37 C 0.33514(13) 0.6987(3) 0.73481(18) 0.0445(12) Uani 1 1 d . . . . .
C29 C 0.06218(13) 0.5648(4) 0.5388(2) 0.0508(14) Uani 1 1 d . . . . .
C86 C 0.28166(14) 0.1996(3) 0.3705(2) 0.0472(13) Uani 1 1 d . . . . .
C21 C 0.21531(13) 0.4829(3) 0.7476(2) 0.0483(13) Uani 1 1 d . . . . .
H21 H 0.222718 0.435660 0.763419 0.058 Uiso 1 1 calc R U . . .
C50 C 0.28414(16) 0.8274(3) 0.4606(2) 0.0540(14) Uani 1 1 d . . . . .
C93 C 0.29638(14) 0.4409(3) 0.6490(2) 0.0477(13) Uani 1 1 d . . . . .
C1 C 0.36210(15) 0.2388(3) 0.9331(2) 0.0547(15) Uani 1 1 d . . . . .
C13 C 0.30801(16) -0.0720(3) 0.9787(2) 0.0536(14) Uani 1 1 d . . . . .
H13 H 0.300260 -0.047834 0.950647 0.064 Uiso 1 1 calc R U . . .
C46 C 0.32814(16) 0.8810(4) 0.5383(2) 0.0561(15) Uani 1 1 d . . . . .
H46 H 0.343877 0.865157 0.533868 0.067 Uiso 1 1 calc R U . . .
C12 C 0.28594(15) -0.0909(4) 0.9877(2) 0.0516(14) Uani 1 1 d . . . . .
H12 H 0.263454 -0.079222 0.966003 0.062 Uiso 1 1 calc R U . . .
C100 C 0.33355(14) 0.4311(3) 0.43229(19) 0.0446(12) Uani 1 1 d . . . . .
H100 H 0.340129 0.451334 0.413218 0.053 Uiso 1 1 calc R U . . .
C25 C 0.22524(13) 0.5982(3) 0.72025(19) 0.0430(12) Uani 1 1 d . . . . .
H25 H 0.239533 0.629710 0.718349 0.052 Uiso 1 1 calc R U . . .
C32 C 0.03257(14) 0.5456(4) 0.4900(2) 0.0554(15) Uani 1 1 d . . . . .
C95 C 0.32873(13) 0.3517(3) 0.70910(19) 0.0433(12) Uani 1 1 d . . . . .
H95 H 0.334687 0.357757 0.740472 0.052 Uiso 1 1 calc R U . . .
C2 C 0.36171(14) 0.1597(3) 0.9497(2) 0.0469(13) Uani 1 1 d . . . . .
C30 C 0.06824(15) 0.6392(3) 0.5568(2) 0.0610(17) Uani 1 1 d . . . . .
H30 H 0.055434 0.680876 0.537798 0.073 Uiso 1 1 calc R U . . .
C85 C 0.32682(14) 0.2948(4) 0.3995(2) 0.0557(15) Uani 1 1 d . . . . .
H85A H 0.331250 0.318527 0.379043 0.067 Uiso 1 1 calc R U . . .
H85B H 0.339988 0.247514 0.411985 0.067 Uiso 1 1 calc R U . . .
C27 C 0.10815(14) 0.5195(3) 0.6130(2) 0.0582(16) Uani 1 1 d . . . . .
H27 H 0.122244 0.479368 0.632120 0.070 Uiso 1 1 calc R U . . .
C43 C 0.30938(16) 0.8249(3) 0.6942(2) 0.0543(14) Uani 1 1 d . . . . .
H43 H 0.293790 0.819358 0.700298 0.065 Uiso 1 1 calc R U . . .
C45 C 0.33833(18) 0.9177(4) 0.5782(2) 0.0589(16) Uani 1 1 d . . . . .
H45 H 0.360868 0.928167 0.600432 0.071 Uiso 1 1 calc R U . . .
C5 C 0.36258(14) 0.0084(3) 0.9803(2) 0.0486(13) Uani 1 1 d . . . . .
C47 C 0.29490(16) 0.8668(3) 0.5041(2) 0.0519(14) Uani 1 1 d . . . . .
C87 C 0.22405(15) 0.3784(3) 0.3372(2) 0.0487(13) Uani 1 1 d . . . . .
C11 C 0.29669(17) -0.1272(3) 1.0290(2) 0.0533(14) Uani 1 1 d . . . . .
C22 C 0.18285(14) 0.5070(4) 0.7269(2) 0.0537(14) Uani 1 1 d . . . . .
H22 H 0.168632 0.476847 0.729678 0.064 Uiso 1 1 calc R U . . .
C88 C 0.27307(15) 0.4596(3) 0.36740(19) 0.0505(13) Uani 1 1 d . . . . .
H88A H 0.281074 0.473772 0.349387 0.061 Uiso 1 1 calc R U . . .
H88B H 0.257553 0.499721 0.362446 0.061 Uiso 1 1 calc R U . . .
C28 C 0.08378(14) 0.5049(4) 0.5677(2) 0.0561(15) Uani 1 1 d . . . . .
H28 H 0.081330 0.455106 0.555694 0.067 Uiso 1 1 calc R U . . .
C99 C 0.35614(14) 0.4625(4) 0.4818(2) 0.0494(13) Uani 1 1 d . . . . .
H99 H 0.374545 0.493347 0.486880 0.059 Uiso 1 1 calc R U . . .
C79 C 0.32387(14) 0.2065(3) 0.7151(2) 0.0496(13) Uani 1 1 d . . . . .
H79A H 0.335263 0.160242 0.715728 0.060 Uiso 1 1 calc R U . . .
H79B H 0.331006 0.215784 0.746614 0.060 Uiso 1 1 calc R U . . .
C84 C 0.35753(15) 0.3263(4) 0.4836(2) 0.0536(15) Uani 1 1 d . . . . .
C89 C 0.30185(14) 0.5083(3) 0.4469(2) 0.0456(12) Uani 1 1 d . . . . .
C3 C 0.38617(15) 0.1373(4) 0.9961(2) 0.0551(15) Uani 1 1 d . . . . .
H3 H 0.402296 0.173028 1.016916 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3007(2) 0.7610(4) 0.4620(3) 0.0685(19) Uani 1 1 d . . . . .
H51 H 0.317621 0.739054 0.490334 0.082 Uiso 1 1 calc R U . . .
C4 C 0.38659(14) 0.0633(3) 1.0111(2) 0.0527(14) Uani 1 1 d . . . . .
H4 H 0.402940 0.049455 1.041874 0.063 Uiso 1 1 calc R U . . .
C31 C 0.09318(15) 0.6508(4) 0.6028(2) 0.0605(17) Uani 1 1 d . . . . .
H31 H 0.096978 0.700837 0.614953 0.073 Uiso 1 1 calc R U . . .
C9 C 0.35167(19) -0.1203(4) 1.0494(3) 0.0704(19) Uani 1 1 d . . . . .
H9 H 0.374329 -0.130664 1.070721 0.084 Uiso 1 1 calc R U . . .
C91 C 0.33353(16) 0.5382(3) 0.5808(2) 0.0533(14) Uani 1 1 d . . . . .
C90 C 0.34517(18) 0.5626(3) 0.5239(2) 0.0584(16) Uani 1 1 d . . . . .
H90A H 0.328064 0.601852 0.513305 0.070 Uiso 1 1 calc R U . . .
H90B H 0.365089 0.588963 0.531679 0.070 Uiso 1 1 calc R U . . .
C81 C 0.39593(15) 0.3593(4) 0.6932(2) 0.0589(16) Uani 1 1 d . . . . .
H81A H 0.408159 0.311688 0.698272 0.071 Uiso 1 1 calc R U . . .
H81B H 0.410761 0.394216 0.718874 0.071 Uiso 1 1 calc R U . . .
C6 C 0.33871(15) 0.0301(3) 0.9343(2) 0.0514(14) Uani 1 1 d . . . . .
H6 H 0.322987 -0.006045 0.913137 0.062 Uiso 1 1 calc R U . . .
C52 C 0.2916(2) 0.7283(4) 0.4208(3) 0.073(2) Uani 1 1 d . . . . .
H52 H 0.302357 0.683119 0.422049 0.087 Uiso 1 1 calc R U . . .
N3 N 0.11248(10) 0.5920(3) 0.63111(17) 0.0502(12) Uani 1 1 d . . . . .
N6 N 0.26839(15) 0.7580(4) 0.3800(2) 0.0677(15) Uani 1 1 d . . . . .
C10 C 0.3302(2) -0.1394(4) 1.0600(3) 0.0709(19) Uani 1 1 d . . . . .
H10 H 0.338684 -0.161001 1.088863 0.085 Uiso 1 1 calc R U . . .
C92 C 0.33927(16) 0.5194(3) 0.6536(2) 0.0550(14) Uani 1 1 d . . . . .
H92A H 0.320936 0.556257 0.638348 0.066 Uiso 1 1 calc R U . . .
H92B H 0.357333 0.542125 0.682993 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2724(2) -0.1544(4) 1.0373(3) 0.0639(18) Uani 1 1 d . . . . .
C49 C 0.2838(2) 0.9273(4) 0.5538(3) 0.0641(18) Uani 1 1 d . . . . .
H49 H 0.268771 0.942804 0.559680 0.077 Uiso 1 1 calc R U . . .
C54 C 0.25937(17) 0.8573(4) 0.4176(2) 0.0656(18) Uani 1 1 d . . . . .
H54 H 0.247313 0.900940 0.414996 0.079 Uiso 1 1 calc R U . . .
C82 C 0.38986(16) 0.3554(4) 0.6196(2) 0.0598(16) Uani 1 1 d . . . . .
N2 N 0.2256(3) -0.2155(5) 1.0486(4) 0.111(3) Uani 1 1 d . . . . .
C55 C 0.48019(16) 0.3159(4) 0.9182(3) 0.076(2) Uani 1 1 d . . . . .
C41 C 0.33144(18) 0.8998(4) 0.6617(2) 0.0562(15) Uani 1 1 d . . . . .
C36 C 0.00447(16) 0.5916(4) 0.4682(2) 0.0691(19) Uani 1 1 d . . . . .
H36 H 0.004201 0.637083 0.482094 0.083 Uiso 1 1 calc R U . . .
C8 C 0.36414(17) -0.0735(3) 0.9967(3) 0.0571(16) Uani 1 1 d . . . . .
H8A H 0.386687 -0.084099 1.023821 0.069 Uiso 1 1 calc R U . . .
H8B H 0.359016 -0.109753 0.972418 0.069 Uiso 1 1 calc R U . . .
C26 C 0.13677(14) 0.6051(4) 0.6817(2) 0.0615(17) Uani 1 1 d . . . . .
H26A H 0.128843 0.579128 0.697466 0.074 Uiso 1 1 calc R U . . .
H26B H 0.137792 0.660509 0.687836 0.074 Uiso 1 1 calc R U . . .
C7 C 0.33816(15) 0.1051(3) 0.9197(2) 0.0520(14) Uani 1 1 d . . . . .
H7 H 0.321599 0.119043 0.888955 0.062 Uiso 1 1 calc R U . . .
C63 C 0.58965(18) 0.2251(5) 1.1059(4) 0.086(3) Uani 1 1 d . . . . .
C80 C 0.35832(15) 0.2674(4) 0.6938(2) 0.0544(14) Uani 1 1 d . . . . .
C97 C 0.38280(15) 0.4779(4) 0.6425(2) 0.0540(14) Uani 1 1 d . . . . .
H97 H 0.400631 0.507200 0.669719 0.065 Uiso 1 1 calc R U . . .
C42 C 0.30865(19) 0.8894(4) 0.6707(2) 0.0626(17) Uani 1 1 d . . . . .
H42 H 0.292215 0.926915 0.660698 0.075 Uiso 1 1 calc R U . . .
C53 C 0.25277(18) 0.8213(5) 0.3785(3) 0.074(2) Uani 1 1 d . . . . .
H53 H 0.236469 0.842646 0.349526 0.089 Uiso 1 1 calc R U . . .
C98 C 0.38406(16) 0.4882(4) 0.6003(2) 0.0578(15) Uani 1 1 d . . . . .
H98 H 0.403088 0.520063 0.608261 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3286(2) 0.9693(4) 0.6332(2) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.313149 1.007311 0.630338 0.085 Uiso 1 1 calc R U . . .
H44B H 0.350215 0.994034 0.648096 0.085 Uiso 1 1 calc R U . . .
C48 C 0.27217(17) 0.8930(4) 0.5123(3) 0.0611(16) Uani 1 1 d . . . . .
H48 H 0.249361 0.887037 0.489525 0.073 Uiso 1 1 calc R U . . .
C39 C 0.35713(17) 0.7791(4) 0.7002(2) 0.0660(18) Uani 1 1 d . . . . .
H39 H 0.373605 0.741747 0.710134 0.079 Uiso 1 1 calc R U . . .
C33 C 0.03079(18) 0.4812(5) 0.4667(2) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.049197 0.448562 0.479751 0.095 Uiso 1 1 calc R U . . .
C94 C 0.26972(15) 0.3771(3) 0.6804(2) 0.0493(13) Uani 1 1 d . . . . .
H94A H 0.279564 0.383305 0.713134 0.059 Uiso 1 1 calc R U . . .
H94B H 0.254241 0.419748 0.663641 0.059 Uiso 1 1 calc R U . . .
C76 C 0.53683(18) 0.3398(5) 0.9629(4) 0.093(3) Uani 1 1 d . . . . .
H76 H 0.547451 0.391148 0.970246 0.111 Uiso 1 1 calc R U . . .
C57 C 0.5003(2) 0.3056(5) 1.0503(4) 0.095(3) Uani 1 1 d . . . . .
C15 C 0.2807(2) -0.2126(5) 1.0694(3) 0.084(2) Uani 1 1 d . . . . .
H15 H 0.302288 -0.232555 1.088419 0.101 Uiso 1 1 calc R U . . .
C75 C 0.52425(17) 0.3116(5) 0.9138(4) 0.094(3) Uani 1 1 d . . . . .
H75 H 0.525974 0.352267 0.896074 0.112 Uiso 1 1 calc R U . . .
C62 C 0.46588(18) 0.2742(5) 0.8438(3) 0.094(3) Uani 1 1 d . . . . .
H62A H 0.469125 0.311420 0.826383 0.113 Uiso 1 1 calc R U . . .
H62B H 0.443574 0.281740 0.835050 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3559(2) 0.8447(5) 0.6772(3) 0.077(2) Uani 1 1 d . . . . .
H40 H 0.371940 0.851958 0.672023 0.093 Uiso 1 1 calc R U . . .
C59 C 0.41147(18) -0.0800(5) 0.7997(3) 0.078(2) Uani 1 1 d . . . . .
C83 C 0.39555(17) 0.3905(5) 0.5583(2) 0.073(2) Uani 1 1 d . . . . .
H83A H 0.412392 0.427033 0.563920 0.087 Uiso 1 1 calc R U . . .
H83B H 0.405354 0.338812 0.566036 0.087 Uiso 1 1 calc R U . . .
C61 C 0.44243(18) 0.1428(6) 0.8128(3) 0.077(2) Uani 1 1 d . . . . .
C35 C -0.0236(2) 0.5683(6) 0.4245(3) 0.090(3) Uani 1 1 d . . . . .
H35 H -0.042446 0.599840 0.410262 0.108 Uiso 1 1 calc R U . . .
C74 C 0.4913(2) 0.1739(7) 0.8196(4) 0.104(3) Uani 1 1 d . . . . .
H74 H 0.491257 0.213030 0.799647 0.124 Uiso 1 1 calc R U . . .
C18 C 0.2405(2) -0.1252(5) 1.0129(3) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.234069 -0.084026 0.992216 0.100 Uiso 1 1 calc R U . . .
C58 C 0.40353(19) -0.2098(6) 0.8209(4) 0.104(3) Uani 1 1 d . . . . .
H58A H 0.397926 -0.253755 0.800364 0.125 Uiso 1 1 calc R U . . .
H58B H 0.382827 -0.185711 0.811590 0.125 Uiso 1 1 calc R U . . .
C65 C 0.56387(18) 0.2229(5) 0.9693(4) 0.097(3) Uani 1 1 d . . . . .
C77 C 0.55419(18) 0.3322(5) 1.0740(4) 0.100(3) Uani 1 1 d . . . . .
H77 H 0.564246 0.384036 1.080130 0.120 Uiso 1 1 calc R U . . .
C64 C 0.58512(18) 0.2888(6) 1.0415(4) 0.109(4) Uani 1 1 d . . . . .
H64A H 0.603249 0.252832 1.051600 0.131 Uiso 1 1 calc R U . . .
H64B H 0.594002 0.341302 1.047709 0.131 Uiso 1 1 calc R U . . .
C67 C 0.5327(2) 0.0801(6) 0.8598(4) 0.093(3) Uani 1 1 d . . . . .
C69 C 0.5039(2) -0.1432(7) 0.8584(4) 0.102(3) Uani 1 1 d . . . . .
C70 C 0.4896(2) -0.2669(7) 0.8770(4) 0.120(4) Uani 1 1 d . . . . .
H70A H 0.481259 -0.308419 0.854152 0.144 Uiso 1 1 calc R U . . .
H70B H 0.513790 -0.270295 0.896957 0.144 Uiso 1 1 calc R U . . .
C78 C 0.55637(19) 0.3017(5) 1.1161(4) 0.104(3) Uani 1 1 d . . . . .
H78 H 0.564581 0.341656 1.140235 0.124 Uiso 1 1 calc R U . . .
C17 C 0.2180(3) -0.1575(6) 1.0192(4) 0.101(3) Uani 1 1 d . . . . .
H17 H 0.196475 -0.137388 1.002014 0.122 Uiso 1 1 calc R U . . .
C34 C 0.0017(2) 0.4640(6) 0.4238(3) 0.098(3) Uani 1 1 d . . . . .
H34 H 0.001349 0.419059 0.408916 0.118 Uiso 1 1 calc R U . . .
C16 C 0.2560(3) -0.2402(6) 1.0725(4) 0.106(4) Uani 1 1 d . . . . .
H16 H 0.261770 -0.280191 1.093610 0.127 Uiso 1 1 calc R U . . .
C72 C 0.4524(2) -0.1060(7) 0.7884(3) 0.105(3) Uani 1 1 d . . . . .
H72 H 0.447023 -0.117233 0.757738 0.126 Uiso 1 1 calc R U . . .
C66 C 0.5488(2) 0.2138(6) 0.8888(4) 0.113(4) Uani 1 1 d . . . . .
H66A H 0.547335 0.255941 0.869547 0.136 Uiso 1 1 calc R U . . .
H66B H 0.570880 0.191024 0.905001 0.136 Uiso 1 1 calc R U . . .
C73 C 0.4773(2) 0.0954(7) 0.7942(3) 0.103(3) Uani 1 1 d . . . . .
H73 H 0.471233 0.097260 0.762678 0.123 Uiso 1 1 calc R U . . .
C56 C 0.50504(19) 0.3783(5) 0.9942(4) 0.103(3) Uani 1 1 d . . . . .
H56A H 0.481830 0.389374 0.980450 0.124 Uiso 1 1 calc R U . . .
H56B H 0.516622 0.427868 1.002379 0.124 Uiso 1 1 calc R U . . .
C68 C 0.5056(3) -0.0378(8) 0.8126(4) 0.119(4) Uani 1 1 d . . . . .
H68A H 0.495805 -0.041546 0.779734 0.142 Uiso 1 1 calc R U . . .
H68B H 0.528501 -0.055418 0.829985 0.142 Uiso 1 1 calc R U . . .
C60 C 0.4230(2) 0.0263(7) 0.7642(3) 0.099(3) Uani 1 1 d . . . . .
H60A H 0.421214 0.021746 0.735760 0.119 Uiso 1 1 calc R U . . .
H60B H 0.401812 0.045119 0.755938 0.119 Uiso 1 1 calc R U . . .
C71 C 0.4469(2) -0.1794(7) 0.8094(4) 0.111(4) Uani 1 1 d . . . . .
H71 H 0.439150 -0.224206 0.788330 0.133 Uiso 1 1 calc R U . . .
N5 N 0.31627(15) 0.9390(3) 0.58593(18) 0.0551(13) Uani 1 1 d . . . . .
N30 N 0.24847(11) 0.1956(3) 0.33586(17) 0.0467(11) Uani 1 1 d . . . . .
N31 N 0.21159(11) 0.3078(3) 0.31455(16) 0.0452(10) Uani 1 1 d . . . . .
N32 N 0.25540(12) 0.3868(3) 0.35003(16) 0.0475(11) Uani 1 1 d . . . . .
N29 N 0.29212(12) 0.2744(3) 0.37243(17) 0.0485(11) Uani 1 1 d . . . . .
N28 N 0.33773(12) 0.3479(3) 0.43768(18) 0.0496(11) Uani 1 1 d . . . . .
N33 N 0.30067(12) 0.4589(3) 0.41552(16) 0.0460(10) Uani 1 1 d . . . . .
N34 N 0.33420(12) 0.5094(3) 0.48639(16) 0.0503(11) Uani 1 1 d . . . . .
N27 N 0.36805(13) 0.3924(3) 0.50984(18) 0.0589(13) Uani 1 1 d . . . . .
O17 O 0.4590(2) 0.4477(6) 0.8592(4) 0.048(3) Uani 0.424(18) 1 d . U P A 1
H17A H 0.467087 0.506610 0.864598 0.071 Uiso 0.424(18) 1 d R U P A 1
H17B H 0.454957 0.442450 0.825288 0.071 Uiso 0.424(18) 1 d R U P A 1
O17' O 0.4699(2) 0.4809(6) 0.8815(4) 0.070(3) Uani 0.576(18) 1 d . U P A 2
H17C H 0.493536 0.493177 0.914214 0.105 Uiso 0.576(18) 1 d R U P A 2
H17D H 0.472906 0.494297 0.854714 0.105 Uiso 0.576(18) 1 d R U P A 2
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
O2 U1 U3 102.69(14) . . ?
O2 U1 O8 96.08(18) . . ?
O2 U1 O10 87.50(17) . . ?
O2 U1 O16 90.70(18) . . ?
O2 U1 O12 89.80(16) . . ?
O2 U1 O7 92.32(19) . . ?
O2 U1 O1 175.51(19) . . ?
O8 U1 U3 36.43(10) . . ?
O8 U1 O10 72.63(13) . . ?
O8 U1 O16 142.31(14) . . ?
O8 U1 O12 150.19(13) . . ?
O10 U1 U3 108.68(10) . . ?
O10 U1 O16 70.68(14) . . ?
O10 U1 O12 136.97(13) . . ?
O16 U1 U3 166.58(12) . . ?
O12 U1 U3 113.78(9) . . ?
O12 U1 O16 66.43(14) . . ?
O7 U1 U3 35.45(9) . . ?
O7 U1 O8 70.47(13) . . ?
O7 U1 O10 142.87(13) . . ?
O7 U1 O16 146.41(13) . . ?
O7 U1 O12 80.14(12) . . ?
O1 U1 U3 81.79(13) . . ?
O1 U1 O8 87.66(18) . . ?
O1 U1 O10 91.26(16) . . ?
O1 U1 O16 84.82(18) . . ?
O1 U1 O12 88.16(16) . . ?
O1 U1 O7 91.27(18) . . ?
O9 U2 U3 37.34(11) . . ?
O9 U2 O13 157.42(15) . . ?
O9 U2 O14 123.91(14) . . ?
O9 U2 O15 72.97(14) . . ?
O9 U2 C37 98.40(16) . . ?
O13 U2 U3 120.15(10) . . ?
O13 U2 O14 78.49(13) . . ?
O13 U2 O15 129.61(13) . . ?
O13 U2 C37 104.15(15) . . ?
O7 U2 U3 35.21(9) . . ?
O7 U2 O9 72.51(14) . . ?
O7 U2 O13 85.10(14) . . ?
O7 U2 O14 163.58(13) . . ?
O7 U2 O15 144.25(14) . . ?
O7 U2 C37 169.91(16) . . ?
O14 U2 U3 161.19(9) . . ?
O14 U2 C37 25.87(14) . . ?
O15 U2 U3 110.01(9) . . ?
O15 U2 O14 51.76(13) . . ?
O15 U2 C37 25.90(14) . . ?
O4 U2 U3 90.42(14) . . ?
O4 U2 O9 88.5(2) . . ?
O4 U2 O13 90.15(18) . . ?
O4 U2 O7 93.99(18) . . ?
O4 U2 O14 86.84(17) . . ?
O4 U2 O15 94.15(18) . . ?
O4 U2 C37 90.05(17) . . ?
O3 U2 U3 94.25(15) . . ?
O3 U2 O9 95.2(2) . . ?
O3 U2 O13 87.49(18) . . ?
O3 U2 O7 89.82(19) . . ?
O3 U2 O14 88.75(18) . . ?
O3 U2 O15 84.29(18) . . ?
O3 U2 O4 175.3(2) . . ?
O3 U2 C37 86.62(18) . . ?
C37 U2 U3 135.70(11) . . ?
U2 U3 U1 69.145(15) . . ?
O18 U3 U1 109.12(11) . . ?
O18 U3 U2 175.92(13) . . ?
O18 U3 O17 72.3(2) . . ?
O18 U3 O17' 75.18(19) . . ?
O6 U3 U1 99.8(2) . . ?
O6 U3 U2 92.18(16) . . ?
O6 U3 O18 91.8(2) . . ?
O6 U3 O9 91.4(2) . . ?
O6 U3 O8 89.3(2) . . ?
O6 U3 O7 94.0(2) . . ?
O6 U3 O17 92.3(3) . . ?
O6 U3 O17' 75.3(3) . . ?
O5 U3 U1 83.31(16) . . ?
O5 U3 U2 91.36(15) . . ?
O5 U3 O18 84.7(2) . . ?
O5 U3 O6 176.0(2) . . ?
O5 U3 O9 90.3(2) . . ?
O5 U3 O8 91.7(2) . . ?
O5 U3 O7 90.00(19) . . ?
O5 U3 O17 84.7(3) . . ?
O5 U3 O17' 101.8(3) . . ?
O9 U3 U1 105.43(11) . . ?
O9 U3 U2 36.69(11) . . ?
O9 U3 O18 144.22(16) . . ?
O9 U3 O17 72.0(2) . . ?
O9 U3 O17' 71.2(2) . . ?
O8 U3 U1 37.43(9) . . ?
O8 U3 U2 105.32(9) . . ?
O8 U3 O18 73.68(14) . . ?
O8 U3 O9 142.01(14) . . ?
O8 U3 O17 145.9(2) . . ?
O8 U3 O17' 144.6(2) . . ?
O7 U3 U1 35.14(9) . . ?
O7 U3 U2 34.27(9) . . ?
O7 U3 O18 144.23(14) . . ?
O7 U3 O9 70.92(14) . . ?
O7 U3 O8 71.14(13) . . ?
O7 U3 O17 142.5(2) . . ?
O7 U3 O17' 140.28(19) . . ?
O17 U3 U1 167.7(3) . . ?
O17 U3 U2 108.6(2) . . ?
O17' U3 U1 173.8(2) . . ?
O17' U3 U2 106.87(16) . . ?
C55 O18 U3 124.8(4) . . ?
U2 O9 U3 105.97(18) . . ?
C19 O13 U2 131.0(3) . . ?
U3 O8 U1 106.14(15) . . ?
C1 O10 U1 130.7(4) . . ?
U1 O16 H16A 109.5 . . ?
U1 O16 H16B 109.2 . . ?
H16A O16 H16B 104.5 . . ?
C19 O12 U1 138.4(3) . . ?
U1 O7 U3 109.41(14) . . ?
U2 O7 U1 139.04(16) . . ?
U2 O7 U3 110.53(15) . . ?
C37 O14 U2 92.7(3) . . ?
C37 O15 U2 94.7(3) . . ?
C13 N1 C8 121.3(5) . . ?
C9 N1 C13 119.4(5) . . ?
C9 N1 C8 119.2(5) . . ?
C82 N26 C98 113.0(5) . . ?
C82 N26 C83 121.1(6) . . ?
C83 N26 C98 123.1(6) . . ?
C91 N35 C90 122.5(5) . . ?
C91 N35 C98 113.4(5) . . ?
C98 N35 C90 122.8(5) . . ?
C91 N36 C92 122.5(5) . . ?
C91 N36 C97 113.2(5) . . ?
C92 N36 C97 123.3(5) . . ?
C81 N25 C97 123.3(5) . . ?
C82 N25 C81 121.7(5) . . ?
C82 N25 C97 113.1(5) . . ?
C81 N24 C96 121.9(5) . . ?
C80 N24 C96 113.2(5) . . ?
C80 N24 C81 124.0(5) . . ?
C93 N37 C96 112.1(5) . . ?
C93 N37 C92 120.9(5) . . ?
C92 N37 C96 121.2(5) . . ?
C93 N38 C95 112.4(4) . . ?
C93 N38 C94 120.6(5) . . ?
C95 N38 C94 120.7(5) . . ?
C79 N23 C95 120.9(4) . . ?
C80 N23 C95 112.2(5) . . ?
C80 N23 C79 122.9(5) . . ?
C69 N22 C70 120.9(9) . . ?
C69 N22 C71 112.0(10) . . ?
C70 N22 C71 123.0(9) . . ?
C59 N11 C58 122.9(7) . . ?
C59 N11 C71 113.0(9) . . ?
C71 N11 C58 121.0(9) . . ?
C59 N12 C72 113.0(10) . . ?
C59 N12 C60 122.6(8) . . ?
C72 N12 C60 124.1(9) . . ?
C69 N21 C72 112.1(9) . . ?
C69 N21 C68 122.2(8) . . ?
C68 N21 C72 122.6(10) . . ?
C67 N20 C73 113.7(9) . . ?
C67 N20 C68 122.4(9) . . ?
C73 N20 C68 123.1(9) . . ?
C61 N13 C73 112.6(8) . . ?
C61 N13 C60 121.7(7) . . ?
C60 N13 C73 122.8(9) . . ?
C61 N14 C62 120.3(7) . . ?
C61 N14 C74 113.1(8) . . ?
C74 N14 C62 123.1(7) . . ?
C67 N19 C74 112.0(9) . . ?
C67 N19 C66 122.7(7) . . ?
C66 N19 C74 123.7(9) . . ?
C75 N18 C66 123.5(10) . . ?
C65 N18 C75 111.6(9) . . ?
C65 N18 C66 124.3(8) . . ?
C55 N7 C75 110.6(8) . . ?
C55 N7 C62 121.7(6) . . ?
C62 N7 C75 122.9(8) . . ?
C55 N8 C76 111.6(8) . . ?
C55 N8 C56 124.8(7) . . ?
C56 N8 C76 122.7(7) . . ?
C65 N17 C76 113.2(9) . . ?
C65 N17 C64 119.3(7) . . ?
C64 N17 C76 124.3(8) . . ?
C63 N16 C77 109.3(9) . . ?
C63 N16 C64 119.8(7) . . ?
C64 N16 C77 123.9(8) . . ?
C57 N9 C77 111.7(9) . . ?
C57 N9 C56 123.9(7) . . ?
C77 N9 C56 122.8(8) . . ?
C57 N10 C70 120.6(8) . 5_657 ?
C57 N10 C78 112.3(9) . . ?
C70 N10 C78 121.9(9) 5_657 . ?
C63 N15 C58 122.7(7) . 5_657 ?
C63 N15 C78 113.7(9) . . ?
C78 N15 C58 120.4(9) . 5_657 ?
C24 C23 C22 119.7(5) . . ?
C24 C23 C26 120.3(5) . . ?
C22 C23 C26 119.8(6) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C35 N4 C34 114.9(7) . . ?
C21 C20 C19 119.1(4) . . ?
C25 C20 C19 121.5(5) . . ?
C25 C20 C21 119.2(5) . . ?
N24 C96 H96 112.0 . . ?
N24 C96 C95 102.9(5) . . ?
N37 C96 N24 114.3(5) . . ?
N37 C96 H96 112.0 . . ?
N37 C96 C95 103.0(5) . . ?
C95 C96 H96 112.0 . . ?
C102 C101 H101 111.6 . . ?
N32 C101 H101 111.6 . . ?
N32 C101 C102 103.4(4) . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 103.7(4) . . ?
N29 C101 N32 114.6(5) . . ?
O13 C19 C20 116.1(4) . . ?
O12 C19 O13 122.5(5) . . ?
O12 C19 C20 121.3(5) . . ?
C43 C38 C37 120.9(5) . . ?
C43 C38 C39 119.7(5) . . ?
C39 C38 C37 119.3(5) . . ?
C101 C102 H102 111.5 . . ?
N30 C102 C101 103.1(4) . . ?
N30 C102 H102 111.5 . . ?
N30 C102 N31 115.1(4) . . ?
N31 C102 C101 103.6(4) . . ?
N31 C102 H102 111.5 . . ?
O14 C37 U2 61.4(3) . . ?
O14 C37 O15 120.8(5) . . ?
O14 C37 C38 120.6(5) . . ?
O15 C37 U2 59.4(3) . . ?
O15 C37 C38 118.6(5) . . ?
C38 C37 U2 175.9(4) . . ?
C30 C29 C32 122.4(5) . . ?
C30 C29 C28 118.4(5) . . ?
C28 C29 C32 119.2(5) . . ?
O33 C86 N30 125.4(5) . . ?
O33 C86 N29 126.2(6) . . ?
N30 C86 N29 108.3(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C51 C50 C47 120.2(6) . . ?
C54 C50 C47 121.9(6) . . ?
C54 C50 C51 117.8(6) . . ?
O26 C93 N37 126.3(6) . . ?
O26 C93 N38 125.6(6) . . ?
N38 C93 N37 108.1(5) . . ?
O10 C1 C2 115.8(5) . . ?
O11 C1 O10 123.8(5) . . ?
O11 C1 C2 120.4(6) . . ?
N1 C13 H13 119.2 . . ?
N1 C13 C12 121.7(6) . . ?
C12 C13 H13 119.2 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(6) . . ?
C47 C46 H46 119.4 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C99 C100 H100 111.2 . . ?
N28 C100 H100 111.2 . . ?
N28 C100 C99 104.3(5) . . ?
N28 C100 N33 114.7(4) . . ?
N33 C100 H100 111.2 . . ?
N33 C100 C99 103.7(4) . . ?
C24 C25 C20 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C36 C32 C29 119.8(6) . . ?
C33 C32 C29 123.4(6) . . ?
C33 C32 C36 116.7(6) . . ?
N38 C95 N23 113.7(4) . . ?
N38 C95 C96 103.9(4) . . ?
N38 C95 H95 111.7 . . ?
N23 C95 C96 103.6(4) . . ?
N23 C95 H95 111.7 . . ?
C96 C95 H95 111.7 . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C1 121.0(5) . . ?
C7 C2 C3 118.1(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
H85A C85 H85B 107.6 . . ?
N29 C85 H85A 108.7 . . ?
N29 C85 H85B 108.7 . . ?
N29 C85 N28 114.4(5) . . ?
N28 C85 H85A 108.7 . . ?
N28 C85 H85B 108.7 . . ?
C28 C27 H27 119.4 . . ?
C28 C27 N3 121.1(5) . . ?
N3 C27 H27 119.4 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.4(6) . . ?
C42 C43 H43 120.3 . . ?
C46 C45 H45 119.7 . . ?
N5 C45 C46 120.5(7) . . ?
N5 C45 H45 119.7 . . ?
C4 C5 C8 119.9(6) . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 C8 121.4(6) . . ?
C46 C47 C50 120.5(5) . . ?
C46 C47 C48 117.1(6) . . ?
C48 C47 C50 122.4(6) . . ?
O29 C87 N31 125.2(6) . . ?
O29 C87 N32 126.2(6) . . ?
N32 C87 N31 108.6(5) . . ?
C12 C11 C14 120.7(6) . . ?
C10 C11 C12 116.4(6) . . ?
C10 C11 C14 122.8(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
H88A C88 H88B 107.6 . . ?
N32 C88 H88A 108.6 . . ?
N32 C88 H88B 108.6 . . ?
N33 C88 H88A 108.6 . . ?
N33 C88 H88B 108.6 . . ?
N33 C88 N32 114.6(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(6) . . ?
C27 C28 H28 120.1 . . ?
C100 C99 H99 111.6 . . ?
N34 C99 C100 104.0(5) . . ?
N34 C99 H99 111.6 . . ?
N34 C99 N27 114.3(5) . . ?
N27 C99 C100 103.1(5) . . ?
N27 C99 H99 111.6 . . ?
N23 C79 H79A 108.8 . . ?
N23 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
N31 C79 N23 113.6(4) 7_556 . ?
N31 C79 H79A 108.8 7_556 . ?
N31 C79 H79B 108.8 7_556 . ?
O32 C84 N28 126.1(7) . . ?
O32 C84 N27 125.9(6) . . ?
N27 C84 N28 107.9(5) . . ?
O28 C89 N33 125.9(5) . . ?
O28 C89 N34 126.7(6) . . ?
N34 C89 N33 107.5(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.1(7) . . ?
C52 C51 H51 120.5 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.7 . . ?
C30 C31 H31 119.0 . . ?
N3 C31 C30 122.0(5) . . ?
N3 C31 H31 119.0 . . ?
N1 C9 H9 119.7 . . ?
N1 C9 C10 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
O27 C91 N35 126.9(6) . . ?
O27 C91 N36 125.4(6) . . ?
N35 C91 N36 107.7(5) . . ?
N35 C90 H90A 108.7 . . ?
N35 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
N34 C90 N35 114.3(5) . . ?
N34 C90 H90A 108.7 . . ?
N34 C90 H90B 108.7 . . ?
N25 C81 H81A 108.7 . . ?
N25 C81 H81B 108.7 . . ?
N24 C81 N25 114.3(5) . . ?
N24 C81 H81A 108.7 . . ?
N24 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C51 C52 H52 118.6 . . ?
N6 C52 C51 122.9(7) . . ?
N6 C52 H52 118.6 . . ?
C27 N3 C26 120.3(5) . . ?
C31 N3 C27 119.2(5) . . ?
C31 N3 C26 120.4(5) . . ?
C52 N6 C53 118.3(6) . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N36 C92 N37 113.8(5) . . ?
N36 C92 H92A 108.8 . . ?
N36 C92 H92B 108.8 . . ?
N37 C92 H92A 108.8 . . ?
N37 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C15 C14 C11 121.0(7) . . ?
C18 C14 C11 122.2(7) . . ?
C18 C14 C15 116.8(7) . . ?
C48 C49 H49 119.6 . . ?
N5 C49 H49 119.6 . . ?
N5 C49 C48 120.9(6) . . ?
C50 C54 H54 120.7 . . ?
C50 C54 C53 118.6(6) . . ?
C53 C54 H54 120.7 . . ?
O31 C82 N26 126.3(6) . . ?
O31 C82 N25 126.4(6) . . ?
N26 C82 N25 107.3(6) . . ?
C16 N2 C17 116.0(9) . . ?
O18 C55 N7 126.1(8) . . ?
O18 C55 N8 123.2(9) . . ?
N7 C55 N8 110.6(6) . . ?
C42 C41 C44 120.3(6) . . ?
C42 C41 C40 118.8(6) . . ?
C40 C41 C44 120.9(6) . . ?
C32 C36 H36 120.9 . . ?
C32 C36 C35 118.3(7) . . ?
C35 C36 H36 120.9 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C5 C8 N1 113.2(4) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C23 C26 H26A 108.7 . . ?
C23 C26 H26B 108.7 . . ?
N3 C26 C23 114.1(5) . . ?
N3 C26 H26A 108.7 . . ?
N3 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
O22 C63 N16 124.3(10) . . ?
O22 C63 N15 127.1(10) . . ?
N15 C63 N16 108.5(8) . . ?
O30 C80 N24 127.0(6) . . ?
O30 C80 N23 125.2(6) . . ?
N24 C80 N23 107.8(5) . . ?
N36 C97 N25 115.6(5) . . ?
N36 C97 H97 111.6 . . ?
N36 C97 C98 102.8(5) . . ?
N25 C97 H97 111.6 . . ?
N25 C97 C98 102.9(5) . . ?
C98 C97 H97 111.6 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.7(6) . . ?
C41 C42 H42 119.1 . . ?
N6 C53 C54 123.4(7) . . ?
N6 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
N26 C98 N35 114.6(5) . . ?
N26 C98 C97 103.4(5) . . ?
N26 C98 H98 111.8 . . ?
N35 C98 C97 102.7(5) . . ?
N35 C98 H98 111.8 . . ?
C97 C98 H98 111.8 . . ?
C41 C44 H44A 110.3 . . ?
C41 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
N5 C44 C41 107.2(5) . . ?
N5 C44 H44A 110.3 . . ?
N5 C44 H44B 110.3 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(7) . . ?
C49 C48 H48 120.2 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(6) . . ?
C40 C39 H39 120.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(8) . . ?
C34 C33 H33 120.0 . . ?
N38 C94 H94A 109.0 . . ?
N38 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
N30 C94 N38 113.1(4) 7_556 . ?
N30 C94 H94A 109.0 7_556 . ?
N30 C94 H94B 109.0 7_556 . ?
N8 C76 N17 114.3(8) . . ?
N8 C76 H76 112.0 . . ?
N8 C76 C75 102.9(7) . . ?
N17 C76 H76 112.0 . . ?
N17 C76 C75 102.9(7) . . ?
C75 C76 H76 112.0 . . ?
O19 C57 N9 125.0(11) . . ?
O19 C57 N10 126.9(10) . . ?
N10 C57 N9 108.1(7) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(10) . . ?
C16 C15 H15 121.0 . . ?
N18 C75 N7 112.5(7) . . ?
N18 C75 C76 104.2(8) . . ?
N18 C75 H75 112.2 . . ?
N7 C75 C76 102.9(7) . . ?
N7 C75 H75 112.2 . . ?
C76 C75 H75 112.2 . . ?
N14 C62 H62A 108.9 . . ?
N14 C62 H62B 108.9 . . ?
N7 C62 N14 113.3(6) . . ?
N7 C62 H62A 108.9 . . ?
N7 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C41 C40 C39 121.0(6) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O20 C59 N11 125.2(9) . . ?
O20 C59 N12 126.9(9) . . ?
N11 C59 N12 107.9(8) . . ?
N26 C83 H83A 108.8 . . ?
N26 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
N27 C83 N26 113.9(5) . . ?
N27 C83 H83A 108.8 . . ?
N27 C83 H83B 108.8 . . ?
O21 C61 N13 126.4(8) . . ?
O21 C61 N14 126.2(9) . . ?
N13 C61 N14 107.3(7) . . ?
N4 C35 C36 125.3(8) . . ?
N4 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
N14 C74 H74 111.5 . . ?
N14 C74 C73 102.7(7) . . ?
N19 C74 N14 114.5(8) . . ?
N19 C74 H74 111.5 . . ?
N19 C74 C73 104.5(8) . . ?
C73 C74 H74 111.5 . . ?
C14 C18 H18 120.2 . . ?
C14 C18 C17 119.7(9) . . ?
C17 C18 H18 120.2 . . ?
N11 C58 N15 113.6(6) . 5_657 ?
N11 C58 H58A 108.8 . . ?
N11 C58 H58B 108.8 . . ?
N15 C58 H58A 108.8 5_657 . ?
N15 C58 H58B 108.8 5_657 . ?
H58A C58 H58B 107.7 . . ?
O23 C65 N18 123.6(11) . . ?
O23 C65 N17 129.1(11) . . ?
N17 C65 N18 107.2(8) . . ?
N16 C77 H77 111.3 . . ?
N16 C77 C78 104.1(7) . . ?
N9 C77 N16 113.8(8) . . ?
N9 C77 H77 111.3 . . ?
N9 C77 C78 104.6(8) . . ?
C78 C77 H77 111.3 . . ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.2 . . ?
N16 C64 N17 111.9(6) . . ?
N16 C64 H64A 109.2 . . ?
N16 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
N20 C67 N19 107.8(8) . . ?
O24 C67 N20 126.7(10) . . ?
O24 C67 N19 125.5(9) . . ?
N22 C69 N21 108.4(9) . . ?
O25 C69 N22 125.2(12) . . ?
O25 C69 N21 126.3(11) . . ?
N22 C70 H70A 108.4 . . ?
N22 C70 H70B 108.4 . . ?
N10 C70 N22 115.4(8) 5_657 . ?
N10 C70 H70A 108.4 5_657 . ?
N10 C70 H70B 108.4 5_657 . ?
H70A C70 H70B 107.5 . . ?
N10 C78 C77 102.4(8) . . ?
N10 C78 H78 111.8 . . ?
N15 C78 N10 115.1(7) . . ?
N15 C78 C77 103.1(9) . . ?
N15 C78 H78 111.8 . . ?
C77 C78 H78 111.8 . . ?
N2 C17 C18 123.5(10) . . ?
N2 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
N4 C34 C33 124.9(9) . . ?
N4 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
N2 C16 C15 126.0(10) . . ?
N2 C16 H16 117.0 . . ?
C15 C16 H16 117.0 . . ?
N12 C72 N21 115.8(8) . . ?
N12 C72 H72 111.5 . . ?
N12 C72 C71 102.3(9) . . ?
N21 C72 H72 111.5 . . ?
N21 C72 C71 103.6(9) . . ?
C71 C72 H72 111.5 . . ?
N19 C66 N18 113.5(7) . . ?
N19 C66 H66A 108.9 . . ?
N19 C66 H66B 108.9 . . ?
N18 C66 H66A 108.9 . . ?
N18 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N20 C73 N13 115.2(8) . . ?
N20 C73 C74 101.6(8) . . ?
N20 C73 H73 111.8 . . ?
N13 C73 C74 103.9(8) . . ?
N13 C73 H73 111.8 . . ?
C74 C73 H73 111.8 . . ?
N8 C56 N9 115.6(7) . . ?
N8 C56 H56A 108.4 . . ?
N8 C56 H56B 108.4 . . ?
N9 C56 H56A 108.4 . . ?
N9 C56 H56B 108.4 . . ?
H56A C56 H56B 107.4 . . ?
N21 C68 N20 113.2(8) . . ?
N21 C68 H68A 108.9 . . ?
N21 C68 H68B 108.9 . . ?
N20 C68 H68A 108.9 . . ?
N20 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
N12 C60 H60A 108.9 . . ?
N12 C60 H60B 108.9 . . ?
N13 C60 N12 113.6(7) . . ?
N13 C60 H60A 108.9 . . ?
N13 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N22 C71 C72 103.5(8) . . ?
N22 C71 H71 111.3 . . ?
N11 C71 N22 115.2(9) . . ?
N11 C71 C72 103.7(8) . . ?
N11 C71 H71 111.3 . . ?
C72 C71 H71 111.3 . . ?
C45 N5 C44 119.3(6) . . ?
C49 N5 C45 120.7(6) . . ?
C49 N5 C44 119.7(6) . . ?
C86 N30 C102 112.8(5) . . ?
C86 N30 C94 122.9(5) . 7_556 ?
C94 N30 C102 122.7(5) 7_556 . ?
C87 N31 C102 111.6(5) . . ?
C87 N31 C79 120.5(4) . 7_556 ?
C79 N31 C102 123.8(5) 7_556 . ?
C87 N32 C101 112.7(5) . . ?
C87 N32 C88 121.8(5) . . ?
C88 N32 C101 124.1(5) . . ?
C86 N29 C101 111.9(5) . . ?
C86 N29 C85 122.2(5) . . ?
C85 N29 C101 123.5(5) . . ?
C100 N28 C85 123.6(5) . . ?
C84 N28 C100 111.9(5) . . ?
C84 N28 C85 123.8(5) . . ?
C88 N33 C100 122.9(5) . . ?
C89 N33 C100 112.1(5) . . ?
C89 N33 C88 121.2(5) . . ?
C89 N34 C99 112.4(5) . . ?
C89 N34 C90 122.1(5) . . ?
C90 N34 C99 124.6(5) . . ?
C84 N27 C99 112.6(5) . . ?
C84 N27 C83 120.8(6) . . ?
C83 N27 C99 124.0(6) . . ?
U3 O17 H17A 115.6 . . ?
U3 O17 H17B 119.1 . . ?
H17A O17 H17B 94.3 . . ?
U3 O17' H17C 129.9 . . ?
U3 O17' H17D 123.9 . . ?
H17C O17' H17D 106.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7101(8) . ?
U1 O2 1.768(4) . ?
U1 O8 2.347(4) . ?
U1 O10 2.379(4) . ?
U1 O16 2.501(4) . ?
U1 O12 2.453(3) . ?
U1 O7 2.264(4) . ?
U1 O1 1.776(4) . ?
U2 U3 3.7060(6) . ?
U2 O9 2.303(4) . ?
U2 O13 2.353(4) . ?
U2 O7 2.228(3) . ?
U2 O14 2.532(4) . ?
U2 O15 2.487(4) . ?
U2 O4 1.777(4) . ?
U2 O3 1.765(4) . ?
U2 C37 2.880(5) . ?
U3 O18 2.488(4) . ?
U3 O6 1.784(6) . ?
U3 O5 1.776(7) . ?
U3 O9 2.338(4) . ?
U3 O8 2.294(4) . ?
U3 O7 2.281(3) . ?
U3 O17 2.615(9) . ?
U3 O17' 2.885(10) . ?
O22 C63 1.217(9) . ?
O20 C59 1.199(10) . ?
O21 C61 1.209(9) . ?
O18 C55 1.261(8) . ?
O19 C57 1.224(9) . ?
O33 C86 1.218(6) . ?
O32 C84 1.215(7) . ?
O31 C82 1.214(8) . ?
O30 C80 1.218(7) . ?
O26 C93 1.215(7) . ?
O27 C91 1.216(7) . ?
O28 C89 1.221(7) . ?
O29 C87 1.226(7) . ?
O13 C19 1.290(6) . ?
O10 C1 1.288(7) . ?
O16 H16A 0.8510 . ?
O16 H16B 0.8511 . ?
O12 C19 1.245(6) . ?
O14 C37 1.258(7) . ?
O15 C37 1.262(6) . ?
O11 C1 1.235(7) . ?
O23 C65 1.197(10) . ?
N1 C13 1.330(8) . ?
N1 C9 1.327(8) . ?
N1 C8 1.507(7) . ?
N26 C82 1.371(8) . ?
N26 C98 1.443(9) . ?
N26 C83 1.437(8) . ?
N35 C91 1.350(8) . ?
N35 C90 1.459(7) . ?
N35 C98 1.454(8) . ?
N36 C91 1.373(7) . ?
N36 C92 1.438(8) . ?
N36 C97 1.441(7) . ?
N25 C81 1.441(7) . ?
N25 C82 1.380(8) . ?
N25 C97 1.445(8) . ?
N24 C96 1.456(7) . ?
N24 C81 1.428(8) . ?
N24 C80 1.361(8) . ?
N37 C96 1.447(7) . ?
N37 C93 1.378(7) . ?
N37 C92 1.439(8) . ?
N38 C93 1.368(7) . ?
N38 C95 1.438(7) . ?
N38 C94 1.454(7) . ?
N23 C95 1.451(7) . ?
N23 C79 1.451(7) . ?
N23 C80 1.384(7) . ?
N22 C69 1.386(13) . ?
N22 C70 1.432(14) . ?
N22 C71 1.470(11) . ?
N11 C59 1.368(11) . ?
N11 C58 1.433(12) . ?
N11 C71 1.426(11) . ?
N12 C59 1.374(11) . ?
N12 C72 1.445(12) . ?
N12 C60 1.450(13) . ?
N21 C69 1.397(14) . ?
N21 C72 1.459(11) . ?
N21 C68 1.430(14) . ?
N20 C67 1.349(12) . ?
N20 C73 1.451(12) . ?
N20 C68 1.459(13) . ?
N13 C61 1.362(11) . ?
N13 C73 1.459(10) . ?
N13 C60 1.430(12) . ?
N14 C62 1.475(11) . ?
N14 C61 1.380(10) . ?
N14 C74 1.454(11) . ?
N19 C74 1.437(11) . ?
N19 C67 1.362(12) . ?
N19 C66 1.425(12) . ?
N18 C75 1.437(10) . ?
N18 C65 1.396(13) . ?
N18 C66 1.443(13) . ?
N7 C55 1.333(11) . ?
N7 C75 1.463(8) . ?
N7 C62 1.435(12) . ?
N8 C55 1.350(10) . ?
N8 C76 1.442(10) . ?
N8 C56 1.427(13) . ?
N17 C76 1.443(10) . ?
N17 C65 1.374(13) . ?
N17 C64 1.420(13) . ?
N16 C63 1.395(12) . ?
N16 C77 1.455(11) . ?
N16 C64 1.418(13) . ?
N9 C57 1.376(12) . ?
N9 C77 1.446(9) . ?
N9 C56 1.446(13) . ?
N10 C57 1.371(13) . ?
N10 C70 1.426(14) 5_657 ?
N10 C78 1.462(10) . ?
N15 C63 1.342(12) . ?
N15 C58 1.448(12) 5_657 ?
N15 C78 1.421(11) . ?
C23 C24 1.366(8) . ?
C23 C22 1.388(8) . ?
C23 C26 1.515(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(7) . ?
N4 C35 1.299(11) . ?
N4 C34 1.313(11) . ?
C20 C19 1.477(7) . ?
C20 C21 1.389(7) . ?
C20 C25 1.377(7) . ?
C96 H96 0.9800 . ?
C96 C95 1.549(8) . ?
C101 H101 0.9800 . ?
C101 C102 1.540(8) . ?
C101 N32 1.455(7) . ?
C101 N29 1.450(7) . ?
O24 C67 1.246(10) . ?
O25 C69 1.219(11) . ?
C38 C37 1.498(7) . ?
C38 C43 1.370(8) . ?
C38 C39 1.401(8) . ?
C102 H102 0.9800 . ?
C102 N30 1.450(7) . ?
C102 N31 1.454(7) . ?
C29 C32 1.505(8) . ?
C29 C30 1.380(8) . ?
C29 C28 1.401(8) . ?
C86 N30 1.356(7) . ?
C86 N29 1.372(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(8) . ?
C50 C47 1.475(9) . ?
C50 C51 1.389(9) . ?
C50 C54 1.375(9) . ?
C1 C2 1.487(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.360(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.351(9) . ?
C46 C47 1.375(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(8) . ?
C100 H100 0.9800 . ?
C100 C99 1.523(8) . ?
C100 N28 1.439(7) . ?
C100 N33 1.452(7) . ?
C25 H25 0.9300 . ?
C32 C36 1.377(9) . ?
C32 C33 1.354(10) . ?
C95 H95 0.9800 . ?
C2 C3 1.405(8) . ?
C2 C7 1.383(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(9) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 N29 1.437(7) . ?
C85 N28 1.452(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.349(8) . ?
C27 N3 1.359(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(8) . ?
C45 H45 0.9300 . ?
C45 N5 1.337(8) . ?
C5 C4 1.401(9) . ?
C5 C6 1.389(8) . ?
C5 C8 1.506(7) . ?
C47 C48 1.404(8) . ?
C87 N31 1.381(7) . ?
C87 N32 1.352(7) . ?
C11 C10 1.365(10) . ?
C11 C14 1.486(9) . ?
C22 H22 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 N32 1.440(7) . ?
C88 N33 1.426(7) . ?
C28 H28 0.9300 . ?
C99 H99 0.9800 . ?
C99 N34 1.445(8) . ?
C99 N27 1.447(7) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 N31 1.444(7) 7_556 ?
C84 N28 1.370(8) . ?
C84 N27 1.362(9) . ?
C89 N33 1.378(7) . ?
C89 N34 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(10) . ?
C4 H4 0.9300 . ?
C31 H31 0.9300 . ?
C31 N3 1.345(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(10) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 N34 1.434(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.383(8) . ?
C52 H52 0.9300 . ?
C52 N6 1.311(9) . ?
N3 C26 1.476(7) . ?
N6 C53 1.318(9) . ?
C10 H10 0.9300 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C14 C15 1.387(10) . ?
C14 C18 1.375(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.365(10) . ?
C49 N5 1.331(9) . ?
C54 H54 0.9300 . ?
C54 C53 1.379(10) . ?
N2 C17 1.329(13) . ?
N2 C16 1.290(14) . ?
C41 C42 1.367(9) . ?
C41 C44 1.520(8) . ?
C41 C40 1.374(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.399(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C7 H7 0.9300 . ?
C97 H97 0.9800 . ?
C97 C98 1.558(8) . ?
C42 H42 0.9300 . ?
C53 H53 0.9300 . ?
C98 H98 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 N5 1.505(8) . ?
C48 H48 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.376(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(10) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 N30 1.445(7) 7_556 ?
C76 H76 0.9800 . ?
C76 C75 1.549(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(12) . ?
C75 H75 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C40 H40 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 N27 1.434(8) . ?
C35 H35 0.9300 . ?
C74 H74 0.9800 . ?
C74 C73 1.539(15) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C77 H77 0.9800 . ?
C77 C78 1.537(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C78 H78 0.9800 . ?
C17 H17 0.9300 . ?
C34 H34 0.9300 . ?
C16 H16 0.9300 . ?
C72 H72 0.9800 . ?
C72 C71 1.573(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C73 H73 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C71 H71 0.9800 . ?
O17 H17A 1.0637 . ?
O17 H17B 1.1092 . ?
O17' H17C 1.0786 . ?
O17' H17D 1.0807 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O10 C1 O11 0.2(10) . . . . ?
U1 O10 C1 C2 -177.7(4) . . . . ?
U1 O12 C19 O13 31.8(9) . . . . ?
U1 O12 C19 C20 -150.2(4) . . . . ?
U2 O13 C19 O12 32.4(7) . . . . ?
U2 O13 C19 C20 -145.6(4) . . . . ?
U2 O14 C37 O15 2.0(6) . . . . ?
U2 O14 C37 C38 -175.9(4) . . . . ?
U2 O15 C37 O14 -2.1(6) . . . . ?
U2 O15 C37 C38 175.9(4) . . . . ?
U3 O18 C55 N7 -88.5(8) . . . . ?
U3 O18 C55 N8 94.2(8) . . . . ?
O33 C86 N30 C102 -173.5(6) . . . . ?
O33 C86 N30 C94 -7.3(9) . . . 7_556 ?
O33 C86 N29 C101 172.6(6) . . . . ?
O33 C86 N29 C85 9.5(9) . . . . ?
O32 C84 N28 C100 -179.0(6) . . . . ?
O32 C84 N28 C85 -8.3(9) . . . . ?
O32 C84 N27 C99 175.2(6) . . . . ?
O32 C84 N27 C83 12.8(10) . . . . ?
O28 C89 N33 C100 173.9(5) . . . . ?
O28 C89 N33 C88 15.4(8) . . . . ?
O28 C89 N34 C99 -177.1(5) . . . . ?
O28 C89 N34 C90 -7.5(9) . . . . ?
O29 C87 N31 C102 174.6(5) . . . . ?
O29 C87 N31 C79 16.6(9) . . . 7_556 ?
O29 C87 N32 C101 -175.2(6) . . . . ?
O29 C87 N32 C88 -7.9(9) . . . . ?
O10 C1 C2 C3 175.3(6) . . . . ?
O10 C1 C2 C7 -2.0(9) . . . . ?
O11 C1 C2 C3 -2.7(10) . . . . ?
O11 C1 C2 C7 180.0(7) . . . . ?
N1 C13 C12 C11 -0.3(10) . . . . ?
N1 C9 C10 C11 1.9(12) . . . . ?
N26 C83 N27 C99 84.5(9) . . . . ?
N26 C83 N27 C84 -115.2(7) . . . . ?
N35 C90 N34 C99 -82.6(7) . . . . ?
N35 C90 N34 C89 109.2(6) . . . . ?
N36 C97 C98 N26 -117.0(5) . . . . ?
N36 C97 C98 N35 2.5(6) . . . . ?
N25 C97 C98 N26 3.5(6) . . . . ?
N25 C97 C98 N35 122.9(5) . . . . ?
N24 C96 C95 N38 -122.1(5) . . . . ?
N24 C96 C95 N23 -3.0(5) . . . . ?
N37 C96 C95 N38 -3.0(5) . . . . ?
N37 C96 C95 N23 116.1(5) . . . . ?
N12 C72 C71 N22 -120.8(7) . . . . ?
N12 C72 C71 N11 -0.1(8) . . . . ?
N21 C72 C71 N22 -0.1(9) . . . . ?
N21 C72 C71 N11 120.6(7) . . . . ?
N14 C74 C73 N20 -119.4(7) . . . . ?
N14 C74 C73 N13 0.4(9) . . . . ?
N19 C74 C73 N20 0.4(9) . . . . ?
N19 C74 C73 N13 120.3(7) . . . . ?
N8 C76 C75 N18 -126.0(6) . . . . ?
N8 C76 C75 N7 -8.4(7) . . . . ?
N17 C76 C75 N18 -6.9(7) . . . . ?
N17 C76 C75 N7 110.6(6) . . . . ?
N16 C77 C78 N10 -112.3(7) . . . . ?
N16 C77 C78 N15 7.5(8) . . . . ?
N9 C77 C78 N10 7.4(8) . . . . ?
N9 C77 C78 N15 127.2(6) . . . . ?
C23 C24 C25 C20 1.6(9) . . . . ?
C24 C23 C22 C21 -1.1(9) . . . . ?
C24 C23 C26 N3 81.8(7) . . . . ?
C20 C21 C22 C23 2.1(9) . . . . ?
C96 N24 C81 N25 -79.4(8) . . . . ?
C96 N24 C80 O30 -177.3(6) . . . . ?
C96 N24 C80 N23 2.7(7) . . . . ?
C96 N37 C93 O26 173.7(6) . . . . ?
C96 N37 C93 N38 -7.4(6) . . . . ?
C96 N37 C92 N36 89.3(7) . . . . ?
C101 C102 N30 C86 -1.8(6) . . . . ?
C101 C102 N30 C94 -168.0(5) . . . 7_556 ?
C101 C102 N31 C87 2.2(6) . . . . ?
C101 C102 N31 C79 159.4(5) . . . 7_556 ?
C19 C20 C21 C22 172.5(5) . . . . ?
C19 C20 C25 C24 -174.2(5) . . . . ?
C38 C43 C42 C41 -0.8(11) . . . . ?
C38 C39 C40 C41 -1.0(12) . . . . ?
C102 C101 N32 C87 -0.7(6) . . . . ?
C102 C101 N32 C88 -167.7(5) . . . . ?
C102 C101 N29 C86 4.0(6) . . . . ?
C102 C101 N29 C85 166.9(5) . . . . ?
C37 C38 C43 C42 179.1(6) . . . . ?
C37 C38 C39 C40 -178.3(6) . . . . ?
C29 C32 C36 C35 -174.5(7) . . . . ?
C29 C32 C33 C34 174.2(8) . . . . ?
C29 C30 C31 N3 1.0(11) . . . . ?
C21 C20 C19 O13 -153.0(5) . . . . ?
C21 C20 C19 O12 28.9(8) . . . . ?
C21 C20 C25 C24 -0.5(8) . . . . ?
C50 C47 C48 C49 178.3(6) . . . . ?
C50 C51 C52 N6 1.7(12) . . . . ?
C50 C54 C53 N6 2.0(12) . . . . ?
C93 N37 C96 N24 117.3(5) . . . . ?
C93 N37 C96 C95 6.4(6) . . . . ?
C93 N37 C92 N36 -119.4(6) . . . . ?
C93 N38 C95 N23 -113.1(5) . . . . ?
C93 N38 C95 C96 -1.1(6) . . . . ?
C93 N38 C94 N30 123.0(5) . . . 7_556 ?
C1 C2 C3 C4 -177.6(6) . . . . ?
C1 C2 C7 C6 176.5(6) . . . . ?
C13 N1 C9 C10 0.6(11) . . . . ?
C13 N1 C8 C5 54.2(8) . . . . ?
C13 C12 C11 C10 2.7(9) . . . . ?
C13 C12 C11 C14 -174.4(6) . . . . ?
C46 C45 N5 C49 -2.7(9) . . . . ?
C46 C45 N5 C44 171.4(6) . . . . ?
C46 C47 C48 C49 -3.2(9) . . . . ?
C12 C11 C10 C9 -3.5(10) . . . . ?
C12 C11 C14 C15 157.6(6) . . . . ?
C12 C11 C14 C18 -20.6(10) . . . . ?
C100 C99 N34 C89 1.5(6) . . . . ?
C100 C99 N34 C90 -167.7(5) . . . . ?
C100 C99 N27 C84 4.4(6) . . . . ?
C100 C99 N27 C83 166.2(5) . . . . ?
C25 C20 C19 O13 20.7(7) . . . . ?
C25 C20 C19 O12 -157.4(5) . . . . ?
C25 C20 C21 C22 -1.3(8) . . . . ?
C32 C29 C30 C31 172.3(6) . . . . ?
C32 C29 C28 C27 -172.5(6) . . . . ?
C32 C36 C35 N4 -0.4(14) . . . . ?
C32 C33 C34 N4 0.4(16) . . . . ?
C95 N38 C93 O26 -175.9(6) . . . . ?
C95 N38 C93 N37 5.2(6) . . . . ?
C95 N38 C94 N30 -87.0(6) . . . 7_556 ?
C95 N23 C79 N31 76.6(7) . . . 7_556 ?
C95 N23 C80 O30 175.2(6) . . . . ?
C95 N23 C80 N24 -4.9(7) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C30 C29 C32 C36 -24.7(10) . . . . ?
C30 C29 C32 C33 160.2(7) . . . . ?
C30 C29 C28 C27 5.2(10) . . . . ?
C30 C31 N3 C27 3.4(10) . . . . ?
C30 C31 N3 C26 -173.2(6) . . . . ?
C27 N3 C26 C23 53.8(8) . . . . ?
C43 C38 C37 O14 4.8(8) . . . . ?
C43 C38 C37 O15 -173.2(6) . . . . ?
C43 C38 C39 C40 -0.7(10) . . . . ?
C45 C46 C47 C50 179.5(6) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C5 C6 C7 C2 1.9(9) . . . . ?
C47 C50 C51 C52 -175.8(6) . . . . ?
C47 C50 C54 C53 174.0(7) . . . . ?
C47 C46 C45 N5 2.0(10) . . . . ?
C11 C14 C15 C16 -174.3(7) . . . . ?
C11 C14 C18 C17 174.5(7) . . . . ?
C22 C23 C24 C25 -0.8(9) . . . . ?
C22 C23 C26 N3 -102.8(7) . . . . ?
C28 C29 C32 C36 152.8(7) . . . . ?
C28 C29 C32 C33 -22.3(10) . . . . ?
C28 C29 C30 C31 -5.2(10) . . . . ?
C28 C27 N3 C31 -3.4(10) . . . . ?
C28 C27 N3 C26 173.2(6) . . . . ?
C99 C100 N28 C85 -165.9(5) . . . . ?
C99 C100 N28 C84 4.8(6) . . . . ?
C99 C100 N33 C88 164.3(5) . . . . ?
C99 C100 N33 C89 6.2(6) . . . . ?
C79 N23 C95 N38 -84.7(6) . . . . ?
C79 N23 C95 C96 163.2(5) . . . . ?
C79 N23 C80 O30 17.4(10) . . . . ?
C79 N23 C80 N24 -162.7(5) . . . . ?
C3 C2 C7 C6 -0.8(9) . . . . ?
C51 C50 C47 C46 45.9(9) . . . . ?
C51 C50 C47 C48 -135.6(7) . . . . ?
C51 C50 C54 C53 -1.5(11) . . . . ?
C51 C52 N6 C53 -1.3(12) . . . . ?
C4 C5 C6 C7 -1.9(9) . . . . ?
C4 C5 C8 N1 99.7(7) . . . . ?
C31 N3 C26 C23 -129.7(6) . . . . ?
C9 N1 C13 C12 -1.4(9) . . . . ?
C9 N1 C8 C5 -130.5(7) . . . . ?
C91 N35 C90 N34 -111.3(7) . . . . ?
C91 N35 C98 N26 110.6(6) . . . . ?
C91 N35 C98 C97 -0.7(7) . . . . ?
C91 N36 C92 N37 113.4(6) . . . . ?
C91 N36 C97 N25 -114.9(6) . . . . ?
C91 N36 C97 C98 -3.6(7) . . . . ?
C90 N35 C91 O27 10.3(10) . . . . ?
C90 N35 C91 N36 -168.8(5) . . . . ?
C90 N35 C98 N26 -82.1(7) . . . . ?
C90 N35 C98 C97 166.6(5) . . . . ?
C81 N25 C82 O31 11.9(11) . . . . ?
C81 N25 C82 N26 -166.9(6) . . . . ?
C81 N25 C97 N36 -85.2(7) . . . . ?
C81 N25 C97 C98 163.6(5) . . . . ?
C81 N24 C96 N37 79.6(7) . . . . ?
C81 N24 C96 C95 -169.5(5) . . . . ?
C81 N24 C80 O30 -7.8(10) . . . . ?
C81 N24 C80 N23 172.2(5) . . . . ?
C6 C5 C4 C3 0.9(9) . . . . ?
C6 C5 C8 N1 -83.6(7) . . . . ?
C52 N6 C53 C54 -0.6(12) . . . . ?
N3 C27 C28 C29 -0.9(10) . . . . ?
C10 C11 C14 C15 -19.4(10) . . . . ?
C10 C11 C14 C18 162.4(7) . . . . ?
C92 N36 C91 O27 -6.9(10) . . . . ?
C92 N36 C91 N35 172.2(6) . . . . ?
C92 N36 C97 N25 76.3(8) . . . . ?
C92 N36 C97 C98 -172.4(6) . . . . ?
C92 N37 C96 N24 -89.2(7) . . . . ?
C92 N37 C96 C95 160.0(5) . . . . ?
C92 N37 C93 O26 20.0(9) . . . . ?
C92 N37 C93 N38 -161.1(5) . . . . ?
C14 C11 C10 C9 173.5(7) . . . . ?
C14 C15 C16 N2 -1.6(14) . . . . ?
C14 C18 C17 N2 1.0(14) . . . . ?
C54 C50 C47 C46 -129.5(7) . . . . ?
C54 C50 C47 C48 49.0(9) . . . . ?
C54 C50 C51 C52 -0.2(11) . . . . ?
C82 N26 C98 N35 -116.0(6) . . . . ?
C82 N26 C98 C97 -5.1(7) . . . . ?
C82 N26 C83 N27 116.3(7) . . . . ?
C82 N25 C81 N24 -109.1(7) . . . . ?
C82 N25 C97 N36 110.3(6) . . . . ?
C82 N25 C97 C98 -1.0(7) . . . . ?
C55 N7 C75 N18 123.7(9) . . . . ?
C55 N7 C75 C76 12.2(8) . . . . ?
C55 N7 C62 N14 -125.7(7) . . . . ?
C55 N8 C76 N17 -108.2(9) . . . . ?
C55 N8 C76 C75 2.6(8) . . . . ?
C55 N8 C56 N9 112.5(8) . . . . ?
C41 C44 N5 C45 -91.6(7) . . . . ?
C41 C44 N5 C49 82.6(7) . . . . ?
C36 C32 C33 C34 -1.0(12) . . . . ?
C8 N1 C13 C12 173.9(6) . . . . ?
C8 N1 C9 C10 -174.8(7) . . . . ?
C8 C5 C4 C3 177.6(6) . . . . ?
C8 C5 C6 C7 -178.6(5) . . . . ?
C26 C23 C24 C25 174.7(5) . . . . ?
C26 C23 C22 C21 -176.5(6) . . . . ?
C7 C2 C3 C4 -0.2(9) . . . . ?
C63 N16 C77 N9 -124.5(9) . . . . ?
C63 N16 C77 C78 -11.2(8) . . . . ?
C63 N16 C64 N17 131.1(8) . . . . ?
C63 N15 C78 N10 109.3(10) . . . . ?
C63 N15 C78 C77 -1.3(8) . . . . ?
C80 N24 C96 N37 -110.6(6) . . . . ?
C80 N24 C96 C95 0.3(6) . . . . ?
C80 N24 C81 N25 112.0(7) . . . . ?
C80 N23 C95 N38 117.1(5) . . . . ?
C80 N23 C95 C96 4.9(6) . . . . ?
C80 N23 C79 N31 -127.5(6) . . . 7_556 ?
C97 N36 C91 O27 -175.9(6) . . . . ?
C97 N36 C91 N35 3.3(7) . . . . ?
C97 N36 C92 N37 -78.8(8) . . . . ?
C97 N25 C81 N24 87.6(8) . . . . ?
C97 N25 C82 O31 176.7(7) . . . . ?
C97 N25 C82 N26 -2.1(7) . . . . ?
C42 C41 C44 N5 -106.1(7) . . . . ?
C42 C41 C40 C39 1.8(12) . . . . ?
C98 N26 C82 O31 -174.2(7) . . . . ?
C98 N26 C82 N25 4.6(7) . . . . ?
C98 N26 C83 N27 -83.8(9) . . . . ?
C98 N35 C91 O27 177.7(6) . . . . ?
C98 N35 C91 N36 -1.4(7) . . . . ?
C98 N35 C90 N34 82.5(8) . . . . ?
C44 C41 C42 C43 176.4(7) . . . . ?
C44 C41 C40 C39 -175.5(7) . . . . ?
C48 C49 N5 C45 0.4(9) . . . . ?
C48 C49 N5 C44 -173.7(5) . . . . ?
C39 C38 C37 O14 -177.7(6) . . . . ?
C39 C38 C37 O15 4.3(8) . . . . ?
C39 C38 C43 C42 1.6(10) . . . . ?
C33 C32 C36 C35 0.9(11) . . . . ?
C94 N38 C93 O26 -23.6(9) . . . . ?
C94 N38 C93 N37 157.5(5) . . . . ?
C94 N38 C95 N23 94.6(6) . . . . ?
C94 N38 C95 C96 -153.4(5) . . . . ?
C76 N8 C55 O18 -177.1(6) . . . . ?
C76 N8 C55 N7 5.2(8) . . . . ?
C76 N8 C56 N9 -78.8(10) . . . . ?
C76 N17 C65 O23 -177.7(8) . . . . ?
C76 N17 C65 N18 4.0(9) . . . . ?
C76 N17 C64 N16 84.1(10) . . . . ?
C57 N9 C77 N16 109.8(10) . . . . ?
C57 N9 C77 C78 -3.2(9) . . . . ?
C57 N9 C56 N8 -114.1(9) . . . . ?
C57 N10 C78 N15 -120.8(10) . . . . ?
C57 N10 C78 C77 -9.7(9) . . . . ?
C15 C14 C18 C17 -3.8(11) . . . . ?
C75 N18 C65 O23 172.7(7) . . . . ?
C75 N18 C65 N17 -8.9(8) . . . . ?
C75 N18 C66 N19 -89.1(10) . . . . ?
C75 N7 C55 O18 171.1(6) . . . . ?
C75 N7 C55 N8 -11.3(8) . . . . ?
C75 N7 C62 N14 81.3(8) . . . . ?
C62 N14 C61 O21 -11.8(12) . . . . ?
C62 N14 C61 N13 165.9(7) . . . . ?
C62 N14 C74 N19 84.4(11) . . . . ?
C62 N14 C74 C73 -163.0(7) . . . . ?
C62 N7 C55 O18 15.1(11) . . . . ?
C62 N7 C55 N8 -167.2(6) . . . . ?
C62 N7 C75 N18 -80.7(11) . . . . ?
C62 N7 C75 C76 167.8(7) . . . . ?
C40 C41 C42 C43 -0.9(11) . . . . ?
C40 C41 C44 N5 71.1(9) . . . . ?
C59 N11 C58 N15 -119.8(9) . . . 5_657 ?
C59 N11 C71 N22 114.1(10) . . . . ?
C59 N11 C71 C72 1.7(9) . . . . ?
C59 N12 C72 N21 -113.3(10) . . . . ?
C59 N12 C72 C71 -1.5(9) . . . . ?
C59 N12 C60 N13 108.1(9) . . . . ?
C83 N26 C82 O31 -12.4(11) . . . . ?
C83 N26 C82 N25 166.4(6) . . . . ?
C83 N26 C98 N35 82.7(7) . . . . ?
C83 N26 C98 C97 -166.4(6) . . . . ?
C61 N13 C73 N20 113.5(10) . . . . ?
C61 N13 C73 C74 3.3(10) . . . . ?
C61 N13 C60 N12 -110.2(9) . . . . ?
C61 N14 C62 N7 116.4(7) . . . . ?
C61 N14 C74 N19 -116.6(9) . . . . ?
C61 N14 C74 C73 -4.0(9) . . . . ?
C35 N4 C34 C33 0.2(16) . . . . ?
C74 N14 C62 N7 -86.1(9) . . . . ?
C74 N14 C61 O21 -171.5(8) . . . . ?
C74 N14 C61 N13 6.2(9) . . . . ?
C74 N19 C67 N20 -5.6(11) . . . . ?
C74 N19 C67 O24 173.0(9) . . . . ?
C74 N19 C66 N18 80.4(12) . . . . ?
C18 C14 C15 C16 4.0(11) . . . . ?
C58 N11 C59 O20 15.2(13) . . . . ?
C58 N11 C59 N12 -163.0(8) . . . . ?
C58 N11 C71 N22 -85.2(11) . . . . ?
C58 N11 C71 C72 162.5(7) . . . . ?
C58 N15 C63 O22 17.5(12) 5_657 . . . ?
C58 N15 C63 N16 -165.6(7) 5_657 . . . ?
C58 N15 C78 N10 -90.4(10) 5_657 . . . ?
C58 N15 C78 C77 159.0(7) 5_657 . . . ?
C65 N18 C75 N7 -100.8(9) . . . . ?
C65 N18 C75 C76 9.9(8) . . . . ?
C65 N18 C66 N19 100.6(10) . . . . ?
C65 N17 C76 N8 112.8(9) . . . . ?
C65 N17 C76 C75 2.0(8) . . . . ?
C65 N17 C64 N16 -117.6(9) . . . . ?
C77 N16 C63 O22 -172.1(7) . . . . ?
C77 N16 C63 N15 10.8(8) . . . . ?
C77 N16 C64 N17 -81.5(10) . . . . ?
C77 N9 C57 O19 177.5(8) . . . . ?
C77 N9 C57 N10 -2.8(9) . . . . ?
C77 N9 C56 N8 81.4(10) . . . . ?
C64 N17 C76 N8 -87.8(10) . . . . ?
C64 N17 C76 C75 161.5(8) . . . . ?
C64 N17 C65 O23 21.7(13) . . . . ?
C64 N17 C65 N18 -156.6(7) . . . . ?
C64 N16 C63 O22 -20.3(12) . . . . ?
C64 N16 C63 N15 162.6(7) . . . . ?
C64 N16 C77 N9 85.2(10) . . . . ?
C64 N16 C77 C78 -161.5(7) . . . . ?
C67 N20 C73 N13 -115.5(10) . . . . ?
C67 N20 C73 C74 -3.9(10) . . . . ?
C67 N20 C68 N21 110.4(10) . . . . ?
C67 N19 C74 N14 114.7(10) . . . . ?
C67 N19 C74 C73 3.1(10) . . . . ?
C67 N19 C66 N18 -114.7(10) . . . . ?
C69 N22 C70 N10 125.1(9) . . . 5_657 ?
C69 N22 C71 N11 -116.2(10) . . . . ?
C69 N22 C71 C72 -3.8(10) . . . . ?
C69 N21 C72 N12 114.9(11) . . . . ?
C69 N21 C72 C71 3.8(10) . . . . ?
C69 N21 C68 N20 -110.5(11) . . . . ?
C70 N22 C69 N21 164.1(9) . . . . ?
C70 N22 C69 O25 -14.8(15) . . . . ?
C70 N22 C71 N11 86.5(12) . . . . ?
C70 N22 C71 C72 -161.0(9) . . . . ?
C70 N10 C57 O19 -17.3(14) 5_657 . . . ?
C70 N10 C57 N9 163.1(8) 5_657 . . . ?
C70 N10 C78 N15 84.7(12) 5_657 . . . ?
C70 N10 C78 C77 -164.2(9) 5_657 . . . ?
C78 N10 C57 O19 -172.1(8) . . . . ?
C78 N10 C57 N9 8.2(9) . . . . ?
C78 N15 C63 O22 177.3(7) . . . . ?
C78 N15 C63 N16 -5.8(9) . . . . ?
C17 N2 C16 C15 -1.2(15) . . . . ?
C34 N4 C35 C36 -0.2(15) . . . . ?
C16 N2 C17 C18 1.5(14) . . . . ?
C72 N12 C59 O20 -175.6(7) . . . . ?
C72 N12 C59 N11 2.6(9) . . . . ?
C72 N12 C60 N13 -79.0(11) . . . . ?
C72 N21 C69 N22 -6.4(10) . . . . ?
C72 N21 C69 O25 172.5(9) . . . . ?
C72 N21 C68 N20 90.8(11) . . . . ?
C66 N19 C74 N14 -79.0(12) . . . . ?
C66 N19 C74 C73 169.4(9) . . . . ?
C66 N19 C67 N20 -172.0(9) . . . . ?
C66 N19 C67 O24 6.6(16) . . . . ?
C66 N18 C75 N7 87.8(10) . . . . ?
C66 N18 C75 C76 -161.5(7) . . . . ?
C66 N18 C65 O23 -16.0(12) . . . . ?
C66 N18 C65 N17 162.4(7) . . . . ?
C73 N20 C67 N19 6.0(11) . . . . ?
C73 N20 C67 O24 -172.6(9) . . . . ?
C73 N20 C68 N21 -80.5(13) . . . . ?
C73 N13 C61 O21 171.9(8) . . . . ?
C73 N13 C61 N14 -5.8(9) . . . . ?
C73 N13 C60 N12 90.4(10) . . . . ?
C56 N8 C55 O18 -7.3(12) . . . . ?
C56 N8 C55 N7 175.0(7) . . . . ?
C56 N8 C76 N17 81.7(10) . . . . ?
C56 N8 C76 C75 -167.5(7) . . . . ?
C56 N9 C57 O19 11.5(13) . . . . ?
C56 N9 C57 N10 -168.8(8) . . . . ?
C56 N9 C77 N16 -84.0(10) . . . . ?
C56 N9 C77 C78 163.0(8) . . . . ?
C68 N21 C69 N22 -167.1(8) . . . . ?
C68 N21 C69 O25 11.8(15) . . . . ?
C68 N21 C72 N12 -84.5(12) . . . . ?
C68 N21 C72 C71 164.5(9) . . . . ?
C68 N20 C67 N19 176.1(9) . . . . ?
C68 N20 C67 O24 -2.5(16) . . . . ?
C68 N20 C73 N13 74.5(12) . . . . ?
C68 N20 C73 C74 -173.9(8) . . . . ?
C60 N12 C59 O20 -2.0(12) . . . . ?
C60 N12 C59 N11 176.2(7) . . . . ?
C60 N12 C72 N21 73.3(13) . . . . ?
C60 N12 C72 C71 -174.9(7) . . . . ?
C60 N13 C61 O21 10.5(13) . . . . ?
C60 N13 C61 N14 -167.2(7) . . . . ?
C60 N13 C73 N20 -85.4(11) . . . . ?
C60 N13 C73 C74 164.4(8) . . . . ?
C71 N22 C69 N21 6.3(10) . . . . ?
C71 N22 C69 O25 -172.6(9) . . . . ?
C71 N22 C70 N10 -79.6(12) . . . 5_657 ?
C71 N11 C59 O20 175.5(7) . . . . ?
C71 N11 C59 N12 -2.7(9) . . . . ?
C71 N11 C58 N15 81.4(11) . . . 5_657 ?
N5 C49 C48 C47 2.6(9) . . . . ?
N30 C102 N31 C87 114.0(5) . . . . ?
N30 C102 N31 C79 -88.8(6) . . . 7_556 ?
N30 C86 N29 C101 -5.2(6) . . . . ?
N30 C86 N29 C85 -168.4(5) . . . . ?
N31 C102 N30 C86 -113.9(5) . . . . ?
N31 C102 N30 C94 79.9(6) . . . 7_556 ?
N31 C87 N32 C101 2.1(6) . . . . ?
N31 C87 N32 C88 169.5(5) . . . . ?
N32 C101 C102 N30 -121.1(4) . . . . ?
N32 C101 C102 N31 -0.9(5) . . . . ?
N32 C101 N29 C86 115.8(5) . . . . ?
N32 C101 N29 C85 -81.3(7) . . . . ?
N32 C87 N31 C102 -2.8(6) . . . . ?
N32 C87 N31 C79 -160.8(5) . . . 7_556 ?
N32 C88 N33 C100 83.9(7) . . . . ?
N32 C88 N33 C89 -119.9(6) . . . . ?
N29 C101 C102 N30 -1.3(5) . . . . ?
N29 C101 C102 N31 119.0(4) . . . . ?
N29 C101 N32 C87 -112.8(5) . . . . ?
N29 C101 N32 C88 80.3(6) . . . . ?
N29 C86 N30 C102 4.3(6) . . . . ?
N29 C86 N30 C94 170.5(5) . . . 7_556 ?
N29 C85 N28 C100 -82.7(7) . . . . ?
N29 C85 N28 C84 107.8(6) . . . . ?
N28 C100 C99 N34 -124.8(4) . . . . ?
N28 C100 C99 N27 -5.3(5) . . . . ?
N28 C100 N33 C88 -82.6(6) . . . . ?
N28 C100 N33 C89 119.3(5) . . . . ?
N28 C85 N29 C101 83.3(7) . . . . ?
N28 C85 N29 C86 -115.5(6) . . . . ?
N28 C84 N27 C99 -1.6(7) . . . . ?
N28 C84 N27 C83 -164.0(5) . . . . ?
N33 C100 C99 N34 -4.4(5) . . . . ?
N33 C100 C99 N27 115.1(5) . . . . ?
N33 C100 N28 C85 81.5(6) . . . . ?
N33 C100 N28 C84 -107.9(5) . . . . ?
N33 C88 N32 C101 -82.9(7) . . . . ?
N33 C88 N32 C87 111.3(6) . . . . ?
N33 C89 N34 C99 2.3(6) . . . . ?
N33 C89 N34 C90 171.9(5) . . . . ?
N34 C99 N27 C84 116.6(6) . . . . ?
N34 C99 N27 C83 -81.6(7) . . . . ?
N34 C89 N33 C100 -5.5(6) . . . . ?
N34 C89 N33 C88 -164.0(5) . . . . ?
N27 C99 N34 C89 -110.1(6) . . . . ?
N27 C99 N34 C90 80.6(7) . . . . ?
N27 C84 N28 C100 -2.2(6) . . . . ?
N27 C84 N28 C85 168.4(5) . . . . ?
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 -0.011 0.250 962.1 124.0 ?
2 0.000 -0.587 0.750 962.1 124.1 ?
3 0.190 0.331 0.690 51.8 15.0 ?
4 0.190 0.669 0.190 51.8 18.3 ?
5 0.181 0.137 0.415 8.7 0.0 ?
6 0.181 0.863 0.915 8.7 0.0 ?
7 0.310 0.169 0.310 51.8 17.0 ?
8 0.310 0.831 0.810 51.8 13.7 ?
9 0.500 0.172 0.250 962.1 124.0 ?
10 0.500 -0.555 0.750 962.1 124.1 ?
11 0.319 0.363 0.585 8.7 0.5 ?
12 0.319 0.637 0.085 8.7 0.5 ?
13 0.690 0.169 0.190 51.8 18.3 ?
14 0.690 0.831 0.690 51.8 15.0 ?
15 0.681 0.363 0.915 8.7 0.0 ?
16 0.681 0.637 0.415 8.7 0.0 ?
17 0.810 0.331 0.810 51.8 13.7 ?
18 0.810 0.669 0.310 51.8 17.0 ?
19 0.819 0.137 0.085 8.7 0.5 ?
20 0.819 0.863 0.585 8.7 0.5 ?
