#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569143.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_1569143
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.839(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.341(3)
_cell_length_b                   17.1620(12)
_cell_length_c                   36.333(2)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.76
_cell_volume                     25122(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      260.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            129009
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.348
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7627.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.824
_refine_diff_density_min         -2.550
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         28453
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0716P)²+523.0466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19185
_reflns_number_total             28453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_260K_B1
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569143
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C99(H99), C101(H101), C96(H96), C100(H100), C102(H102),
 C71(H71), C77(H77), C73(H73), C78(H78), C75(H75), C74(H74), C72(H72), C76(H76),
  C95(H95)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C80(H80A,H80B), C86(H86A,H86B), C93(H93A,H93B), C26(H26A,
 H26B), C44(H44A,H44B), C88(H88A,H88B), C82(H82A,H82B), C84(H84A,H84B), C8(H8A,
 H8B), C56(H56A,H56B), C91(H91A,H91B), C60(H60A,H60B), C64(H64A,H64B), C58(H58A,
 H58B), C66(H66A,H66B), C62(H62A,H62B), C70(H70A,H70B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C6(H6), C25(H25), C52(H52), C46(H46), C4(H4), C3(H3),
 C24(H24), C43(H43), C7(H7), C49(H49), C51(H51), C12(H12), C27(H27), C31(H31),
 C42(H42), C45(H45), C28(H28), C53(H53), C9(H9), C30(H30), C13(H13), C54(H54),
 C33(H33), C34(H34), C10(H10), C39(H39), C36(H36), C48(H48), C18(H18), C17(H17),
  C15(H15), C16(H16), C40(H40), C35(H35)
;
_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 0.33028(2) 0.13998(2) -0.65754(2) 0.02571(9) Uani 1 1 d . . . . .
U2 U 0.34319(2) -0.06529(2) -0.70938(2) 0.02672(9) Uani 1 1 d . . . . .
U3 U 0.40839(2) 0.08321(2) -0.64025(2) 0.04289(12) Uani 1 1 d . . . . .
O22 O 0.5806(2) 0.3398(5) -0.5188(4) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.35622(14) 0.0448(3) -0.6684(2) 0.0343(15) Uani 1 1 d . . . . .
O8 O 0.38714(15) 0.1673(4) -0.6143(3) 0.0401(17) Uani 1 1 d . . . . .
O14 O 0.31230(16) -0.1824(3) -0.7596(2) 0.0355(15) Uani 1 1 d . . . . .
O13 O 0.29366(16) -0.0607(4) -0.7172(3) 0.0392(16) Uani 1 1 d . . . . .
O12 O 0.28242(16) 0.0633(4) -0.7170(2) 0.0362(15) Uani 1 1 d . . . . .
O4 O 0.32329(18) -0.0087(4) -0.7600(2) 0.0416(16) Uani 1 1 d . . . . .
O3 O 0.36058(17) -0.1275(4) -0.6609(2) 0.0399(16) Uani 1 1 d . . . . .
O10 O 0.34109(16) 0.2559(4) -0.6134(2) 0.0359(15) Uani 1 1 d . . . . .
O2 O 0.32497(17) 0.1970(3) -0.7025(2) 0.0367(15) Uani 1 1 d . . . . .
O1 O 0.33336(17) 0.0858(4) -0.6135(2) 0.0373(15) Uani 1 1 d . . . . .
O15 O 0.35932(17) -0.1506(4) -0.7481(2) 0.0393(16) Uani 1 1 d . . . . .
O16 O 0.27735(17) 0.1969(5) -0.6802(3) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.267319 0.164714 -0.673949 0.077 Uiso 1 1 d R U . . .
H16B H 0.263824 0.201590 -0.709863 0.077 Uiso 1 1 d R U . . .
O18 O 0.45115(17) 0.1871(4) -0.5968(3) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.39341(19) 0.1407(5) -0.6898(3) 0.0513(19) Uani 1 1 d . . . . .
O9 O 0.39601(17) -0.0307(4) -0.6838(3) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.27198(18) -0.0060(4) -0.7280(2) 0.0171(15) Uani 1 1 d . U . . .
C21 C 0.2258(2) -0.0957(5) -0.7791(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.239665 -0.126328 -0.782080 0.039 Uiso 1 1 calc R U . . .
O29 O 0.30085(17) 0.6526(4) -0.6044(3) 0.0413(17) Uani 1 1 d . . . . .
N26 N 0.29304(19) 0.8783(4) -0.3257(3) 0.0310(17) Uani 1 1 d . . . . .
N3 N 0.11370(18) -0.0886(5) -0.8658(3) 0.0349(18) Uani 1 1 d . . . . .
O11 O 0.3856(2) 0.2237(4) -0.5439(3) 0.063(2) Uani 1 1 d . . . . .
O26 O 0.2752(2) 1.0456(4) -0.5627(3) 0.0498(19) Uani 1 1 d . . . . .
O5 O 0.4276(2) 0.0275(4) -0.5889(3) 0.065(3) Uani 1 1 d . . . . .
O31 O 0.20932(19) 0.9302(4) -0.6592(3) 0.0461(18) Uani 1 1 d . . . . .
N38 N 0.3004(2) 0.9650(5) -0.5848(3) 0.0357(18) Uani 1 1 d . . . . .
N33 N 0.33106(19) 0.7701(4) -0.3003(3) 0.0322(17) Uani 1 1 d . . . . .
O28 O 0.26853(18) 0.9773(4) -0.3795(3) 0.0456(18) Uani 1 1 d . . . . .
N29 N 0.33785(19) 0.8549(5) -0.5605(3) 0.0335(17) Uani 1 1 d . . . . .
N24 N 0.3448(2) 1.0038(5) -0.3776(3) 0.042(2) Uani 1 1 d . . . . .
N1 N 0.3370(2) 0.5909(4) -0.4949(3) 0.0353(18) Uani 1 1 d . . . . .
N4 N -0.0231(3) -0.0132(8) -1.0942(3) 0.069(3) Uani 1 1 d . . . . .
O27 O 0.3004(2) 1.0631(5) -0.4429(3) 0.056(2) Uani 1 1 d . . . . .
O19 O 0.41858(19) 0.3538(5) -0.6866(3) 0.060(2) Uani 1 1 d . . . . .
N28 N 0.29311(18) 0.7817(4) -0.6269(3) 0.0307(17) Uani 1 1 d . . . . .
N11 N 0.4297(2) 0.5592(7) -0.7102(4) 0.061(3) Uani 1 1 d . . . . .
N12 N 0.4225(2) 0.6619(6) -0.6802(4) 0.062(3) Uani 1 1 d . . . . .
O33 O 0.3936(2) 0.7873(5) -0.3801(3) 0.059(2) Uani 1 1 d . . . . .
N27 N 0.25025(19) 0.7017(4) -0.6649(3) 0.0324(17) Uani 1 1 d . . . . .
N17 N 0.4803(3) 0.6984(7) -0.6416(4) 0.068(3) Uani 1 1 d . . . . .
N23 N 0.3464(2) 1.0207(5) -0.4368(3) 0.0400(19) Uani 1 1 d . . . . .
N16 N 0.4785(3) 0.7810(6) -0.5884(4) 0.062(3) Uani 1 1 d . . . . .
N15 N 0.4813(2) 0.8324(6) -0.5306(4) 0.069(3) Uani 1 1 d . . . . .
N36 N 0.3833(2) 0.9104(6) -0.4120(3) 0.045(2) Uani 1 1 d . . . . .
N32 N 0.2131(2) 0.8121(4) -0.6855(3) 0.0348(18) Uani 1 1 d . . . . .
N35 N 0.3819(2) 0.8924(5) -0.3523(3) 0.042(2) Uani 1 1 d . . . . .
O30 O 0.3665(2) 0.7656(4) -0.5017(3) 0.053(2) Uani 1 1 d . . . . .
O20 O 0.38944(19) 0.5549(5) -0.6989(3) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.2258(4) 0.7097(8) -0.4497(5) 0.078(4) Uani 1 1 d . . . . .
O23 O 0.5597(2) 0.4567(6) -0.6125(3) 0.070(3) Uani 1 1 d . . . . .
N5 N 0.3168(3) -0.4368(5) -0.9120(3) 0.045(2) Uani 1 1 d . . . . .
O32 O 0.3648(2) 0.7046(4) -0.3136(3) 0.054(2) Uani 1 1 d . . . . .
N37 N 0.3309(2) 1.0110(5) -0.5137(3) 0.0395(19) Uani 1 1 d . . . . .
N34 N 0.3639(2) 0.8397(5) -0.3094(3) 0.040(2) Uani 1 1 d . . . . .
N31 N 0.25636(19) 0.8935(4) -0.6511(3) 0.0331(17) Uani 1 1 d . . . . .
N25 N 0.3242(2) 0.9465(5) -0.3387(3) 0.0355(18) Uani 1 1 d . . . . .
O17 O 0.4580(2) 0.0519(5) -0.6382(4) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.470474 0.091881 -0.629478 0.118 Uiso 1 1 d R U . . .
H17B H 0.451504 0.043757 -0.665581 0.118 Uiso 1 1 d R U . . .
N6 N 0.2732(2) -0.2583(6) -1.1149(3) 0.052(2) Uani 1 1 d . . . . .
C97 C 0.3259(2) 0.8491(5) -0.2923(3) 0.0298(19) Uani 1 1 d . . . . .
H97 H 0.332441 0.855201 -0.261042 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3344(2) -0.1956(5) -0.7654(3) 0.034(2) Uani 1 1 d . . . . .
O25 O 0.5298(2) 0.8008(6) -0.5197(4) 0.080(3) Uani 1 1 d . . . . .
O24 O 0.5331(2) 0.6511(6) -0.6072(3) 0.075(3) Uani 1 1 d . . . . .
N14 N 0.4273(2) 0.7777(6) -0.5643(4) 0.064(3) Uani 1 1 d . . . . .
N30 N 0.3661(2) 0.8975(5) -0.4893(3) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.23781(19) -0.0265(5) -0.7530(3) 0.0257(18) Uani 1 1 d . . . . .
N13 N 0.4212(2) 0.7431(6) -0.6272(4) 0.070(3) Uani 1 1 d . . . . .
O21 O 0.3903(2) 0.6782(5) -0.6098(4) 0.082(3) Uani 1 1 d . . . . .
N22 N 0.5584(2) 0.2265(6) -0.5119(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.5444(2) 0.2586(6) -0.5806(5) 0.068(3) Uani 1 1 d . . . . .
N20 N 0.5239(2) 0.3516(7) -0.6418(4) 0.062(3) Uani 1 1 d . . . . .
C89 C 0.2743(3) 0.9659(6) -0.6338(3) 0.038(2) Uani 1 1 d . . . . .
H89A H 0.258769 1.007264 -0.640717 0.045 Uiso 1 1 calc R U . . .
H89B H 0.283911 0.977542 -0.649576 0.045 Uiso 1 1 calc R U . . .
C1 C 0.3632(3) 0.2700(6) -0.5706(4) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.1931(2) -0.1177(5) -0.8003(3) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.184773 -0.162710 -0.818067 0.042 Uiso 1 1 calc R U . . .
C98 C 0.3482(2) 0.8971(5) -0.2988(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.364410 0.927856 -0.271460 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3328(2) -0.2674(5) -0.7911(3) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.3621(2) 0.3480(6) -0.5540(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.3356(3) 0.4752(6) -0.5690(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.318779 0.509773 -0.589370 0.046 Uiso 1 1 calc R U . . .
C99 C 0.3771(3) 0.9750(6) -0.3603(3) 0.040(2) Uani 1 1 d . . . . .
H99 H 0.394552 1.004237 -0.333079 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2169(2) 0.0191(5) -0.7497(3) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.224447 0.066348 -0.734132 0.040 Uiso 1 1 calc R U . . .
C79 C 0.2990(2) 1.0112(5) -0.5549(3) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.2963(3) -0.2322(7) -1.0745(4) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.307216 -0.187467 -1.073259 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2981(3) -0.3675(6) -0.9931(4) 0.043(2) Uani 1 1 d . . . . .
C81 C 0.3277(3) 1.0333(6) -0.4215(4) 0.038(2) Uani 1 1 d . . . . .
C83 C 0.2931(3) 0.9379(5) -0.3510(3) 0.039(2) Uani 1 1 d . . . . .
C80 C 0.3396(3) 1.0616(6) -0.4762(4) 0.042(2) Uani 1 1 d . . . . .
H80A H 0.359017 1.091768 -0.466836 0.050 Uiso 1 1 calc R U . . .
H80B H 0.321505 1.097757 -0.487034 0.050 Uiso 1 1 calc R U . . .
C86 C 0.3282(2) 0.8033(6) -0.5984(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 0.341510 0.756227 -0.586019 0.044 Uiso 1 1 calc R U . . .
H86B H 0.333092 0.828584 -0.617580 0.044 Uiso 1 1 calc R U . . .
C101 C 0.3332(2) 0.9376(6) -0.5663(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 0.340961 0.958557 -0.583449 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3311(3) -0.3811(6) -0.9575(4) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.347383 -0.365477 -0.960466 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3861(3) 0.4445(6) -0.4937(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.402870 0.458637 -0.463470 0.053 Uiso 1 1 calc R U . . .
C32 C 0.0338(2) -0.0472(7) -1.0057(3) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.3865(2) 0.3720(6) -0.5092(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.403744 0.337949 -0.489227 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1848(2) -0.0048(7) -0.7695(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.171237 0.024801 -0.765548 0.049 Uiso 1 1 calc R U . . .
C90 C 0.2247(2) 0.8838(5) -0.6641(3) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.3072(3) -0.3193(6) -0.8092(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.290619 -0.311066 -0.805598 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3367(2) 0.3994(5) -0.5836(3) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.319996 0.383948 -0.613563 0.043 Uiso 1 1 calc R U . . .
C87 C 0.3565(2) 0.8310(6) -0.5168(4) 0.038(2) Uani 1 1 d . . . . .
C96 C 0.2367(2) 0.7740(5) -0.6904(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.227661 0.767650 -0.722786 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2952(3) 0.6277(6) -0.4725(4) 0.043(2) Uani 1 1 d . . . . .
C49 C 0.2848(3) -0.4248(6) -0.9456(4) 0.048(3) Uani 1 1 d . . . . .
H49 H 0.269061 -0.439954 -0.941495 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3064(3) -0.2632(6) -1.0333(4) 0.047(3) Uani 1 1 d . . . . .
H51 H 0.324134 -0.242279 -1.005519 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1729(2) -0.0721(5) -0.7950(3) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.0633(2) -0.0635(6) -0.9571(3) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.2840(3) 0.5917(6) -0.5132(4) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.261636 0.579297 -0.534038 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2889(3) -0.3280(6) -1.0351(4) 0.040(2) Uani 1 1 d . . . . .
C93 C 0.3910(3) 0.8568(7) -0.3104(4) 0.044(3) Uani 1 1 d . . . . .
H93A H 0.402876 0.808854 -0.305709 0.053 Uiso 1 1 calc R U . . .
H93B H 0.406126 0.891346 -0.284989 0.053 Uiso 1 1 calc R U . . .
C85 C 0.2829(2) 0.7066(5) -0.6295(3) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.1378(2) -0.1010(7) -0.8152(3) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.138799 -0.156231 -0.808714 0.054 Uiso 1 1 calc R U . . .
H26B H 0.129857 -0.074216 -0.800001 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0945(2) -0.1488(6) -0.8915(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.098291 -0.198114 -0.878563 0.050 Uiso 1 1 calc R U . . .
C94 C 0.3870(3) 0.8552(7) -0.3813(4) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.1099(2) -0.0185(6) -0.8838(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.124025 0.021902 -0.865248 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3281(3) -0.4658(6) -0.8656(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.349643 -0.490754 -0.849906 0.058 Uiso 1 1 calc R U . . .
H44B H 0.312452 -0.503685 -0.869056 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3059(3) -0.3832(6) -0.8327(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.288311 -0.418041 -0.845107 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3405(3) -0.4179(7) -0.9170(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.362640 -0.429085 -0.893822 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0688(3) -0.1367(6) -0.9376(4) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.055114 -0.178096 -0.955639 0.058 Uiso 1 1 calc R U . . .
C88 C 0.3934(3) 0.8947(8) -0.4410(4) 0.048(3) Uani 1 1 d . . . . .
H88A H 0.409957 0.932671 -0.434477 0.057 Uiso 1 1 calc R U . . .
H88B H 0.403554 0.843554 -0.433581 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3304(3) -0.3968(6) -0.8381(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.2711(3) 0.6525(7) -0.4638(4) 0.050(3) Uani 1 1 d . . . . .
C53 C 0.2558(3) -0.3213(8) -1.1170(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.238578 -0.340573 -1.145675 0.069 Uiso 1 1 calc R U . . .
C92 C 0.3544(3) 0.7663(6) -0.3081(4) 0.041(2) Uani 1 1 d . . . . .
C100 C 0.3786(3) 0.9886(6) -0.4014(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.396670 1.023713 -0.393299 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3495(3) 0.6224(8) -0.4538(4) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.372178 0.631866 -0.433135 0.071 Uiso 1 1 calc R U . . .
C102 C 0.3540(3) 0.9695(6) -0.5163(3) 0.035(2) Uani 1 1 d . . . . .
H102 H 0.372282 1.002762 -0.509550 0.042 Uiso 1 1 calc R U . . .
C82 C 0.3345(3) 1.0167(5) -0.3487(4) 0.043(3) Uani 1 1 d . . . . .
H82A H 0.316287 1.053557 -0.363702 0.052 Uiso 1 1 calc R U . . .
H82B H 0.352794 1.039853 -0.320002 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0856(3) -0.0054(6) -0.9288(4) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.083708 0.043543 -0.941138 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5360(3) 0.1653(7) -0.5424(6) 0.066(4) Uani 1 1 d . . . . .
H71 H 0.547470 0.115234 -0.535276 0.079 Uiso 1 1 calc R U . . .
C65 C 0.5043(3) 0.6488(8) -0.6374(5) 0.066(4) Uani 1 1 d . . . . .
C13 C 0.3056(3) 0.5736(6) -0.5238(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.297594 0.549159 -0.551428 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2629(3) -0.3573(7) -1.0784(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.250697 -0.400382 -1.080917 0.062 Uiso 1 1 calc R U . . .
C84 C 0.2327(2) 0.6283(5) -0.6811(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.248439 0.586060 -0.665003 0.044 Uiso 1 1 calc R U . . .
H84B H 0.222545 0.622882 -0.713617 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3607(3) 0.5792(5) -0.5073(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.354846 0.615429 -0.531623 0.047 Uiso 1 1 calc R U . . .
H8B H 0.383013 0.591618 -0.480730 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4109(3) 0.7266(7) -0.6011(5) 0.058(3) Uani 1 1 d . . . . .
C56 C 0.4655(3) 0.2332(7) -0.6595(5) 0.060(4) Uani 1 1 d . . . . .
H56A H 0.469288 0.198519 -0.676977 0.072 Uiso 1 1 calc R U . . .
H56B H 0.443041 0.224424 -0.669433 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4791(3) 0.1864(6) -0.5849(5) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.0051(3) -0.0929(7) -1.0272(4) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.004430 -0.136001 -1.012239 0.059 Uiso 1 1 calc R U . . .
C91 C 0.1781(3) 0.7958(6) -0.7145(4) 0.041(2) Uani 1 1 d . . . . .
H91A H 0.166322 0.841480 -0.715421 0.049 Uiso 1 1 calc R U . . .
H91B H 0.170888 0.786261 -0.745575 0.049 Uiso 1 1 calc R U . . .
C59 C 0.4122(3) 0.5871(8) -0.6965(4) 0.058(3) Uani 1 1 d . . . . .
C34 C -0.0223(3) -0.0732(9) -1.0709(4) 0.063(4) Uani 1 1 d . . . . .
H34 H -0.041132 -0.104138 -1.084649 0.075 Uiso 1 1 calc R U . . .
C77 C 0.4447(3) 0.8064(7) -0.6093(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.437612 0.847460 -0.632163 0.079 Uiso 1 1 calc R U . . .
C57 C 0.4424(3) 0.3650(7) -0.6867(4) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.3287(3) 0.6412(8) -0.4417(5) 0.067(4) Uani 1 1 d . . . . .
H10 H 0.337404 0.662616 -0.413067 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3574(3) -0.2805(7) -0.7956(4) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.374877 -0.245287 -0.783423 0.064 Uiso 1 1 calc R U . . .
C63 C 0.5000(3) 0.8054(8) -0.5443(5) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.0333(3) 0.0152(8) -1.0299(4) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.051804 0.046870 -1.017759 0.073 Uiso 1 1 calc R U . . .
C73 C 0.4896(3) 0.3343(8) -0.6811(5) 0.061(4) Uani 1 1 d . . . . .
H73 H 0.488961 0.296087 -0.701640 0.074 Uiso 1 1 calc R U . . .
C69 C 0.5621(3) 0.2806(8) -0.5353(6) 0.063(4) Uani 1 1 d . . . . .
C78 C 0.4464(3) 0.8354(7) -0.5679(6) 0.072(5) Uani 1 1 d . . . . .
H78 H 0.437245 0.887939 -0.572726 0.087 Uiso 1 1 calc R U . . .
C60 C 0.4041(3) 0.7169(8) -0.6731(6) 0.076(4) Uani 1 1 d . . . . .
H60A H 0.398566 0.761707 -0.692728 0.091 Uiso 1 1 calc R U . . .
H60B H 0.383510 0.692659 -0.682582 0.091 Uiso 1 1 calc R U . . .
C48 C 0.2745(3) -0.3903(7) -0.9866(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.252021 -0.382221 -1.009675 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2398(4) 0.6246(8) -0.4880(6) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.233079 0.584884 -0.509357 0.084 Uiso 1 1 calc R U . . .
C64 C 0.4907(4) 0.7727(8) -0.6161(6) 0.084(5) Uani 1 1 d . . . . .
H64A H 0.514716 0.775613 -0.596080 0.100 Uiso 1 1 calc R U . . .
H64B H 0.482344 0.815557 -0.637740 0.100 Uiso 1 1 calc R U . . .
C17 C 0.2174(4) 0.6556(9) -0.4809(7) 0.085(5) Uani 1 1 d . . . . .
H17 H 0.195691 0.637345 -0.498857 0.103 Uiso 1 1 calc R U . . .
C58 C 0.4233(3) 0.4836(9) -0.7326(4) 0.066(4) Uani 1 1 d . . . . .
H58A H 0.402184 0.464072 -0.741389 0.079 Uiso 1 1 calc R U . . .
H58B H 0.421541 0.490831 -0.760480 0.079 Uiso 1 1 calc R U . . .
C66 C 0.5045(4) 0.5483(9) -0.6847(6) 0.075(4) Uani 1 1 d . . . . .
H66A H 0.527335 0.565638 -0.668062 0.090 Uiso 1 1 calc R U . . .
H66B H 0.494105 0.554161 -0.717263 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2806(4) 0.7104(8) -0.4306(5) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.301989 0.730727 -0.412555 0.073 Uiso 1 1 calc R U . . .
C75 C 0.4530(3) 0.6161(9) -0.7064(5) 0.069(4) Uani 1 1 d . . . . .
H75 H 0.447431 0.628868 -0.736624 0.083 Uiso 1 1 calc R U . . .
C74 C 0.4765(3) 0.4143(9) -0.7049(5) 0.067(4) Uani 1 1 d . . . . .
H74 H 0.470258 0.413438 -0.736160 0.080 Uiso 1 1 calc R U . . .
C72 C 0.5233(3) 0.1931(7) -0.5890(6) 0.074(5) Uani 1 1 d . . . . .
H72 H 0.525002 0.152159 -0.606280 0.089 Uiso 1 1 calc R U . . .
C62 C 0.5045(3) 0.1230(8) -0.5114(6) 0.078(5) Uani 1 1 d . . . . .
H62A H 0.515692 0.073016 -0.503161 0.094 Uiso 1 1 calc R U . . .
H62B H 0.481328 0.112828 -0.524946 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2564(5) 0.7356(9) -0.4260(5) 0.078(5) Uani 1 1 d . . . . .
H16 H 0.262443 0.774219 -0.404317 0.093 Uiso 1 1 calc R U . . .
C67 C 0.5323(3) 0.4268(10) -0.6399(5) 0.066(4) Uani 1 1 d . . . . .
C40 C 0.3563(3) -0.3467(7) -0.8184(4) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.373660 -0.356896 -0.820273 0.064 Uiso 1 1 calc R U . . .
C76 C 0.4480(3) 0.6870(8) -0.6848(5) 0.069(4) Uani 1 1 d . . . . .
H76 H 0.440871 0.733123 -0.704520 0.082 Uiso 1 1 calc R U . . .
C70 C 0.5838(3) 0.2151(9) -0.4631(6) 0.090(6) Uani 1 1 d . . . . .
H70A H 0.593294 0.163591 -0.458416 0.108 Uiso 1 1 calc R U . . .
H70B H 0.601356 0.252769 -0.452625 0.108 Uiso 1 1 calc R U . . .
N19 N 0.5046(3) 0.4658(7) -0.6750(4) 0.067(3) Uani 1 1 d . . . . .
N9 N 0.4682(2) 0.3122(6) -0.6698(4) 0.060(3) Uani 1 1 d . . . . .
N8 N 0.4887(2) 0.2134(6) -0.6109(4) 0.059(3) Uani 1 1 d . . . . .
N7 N 0.5062(2) 0.1580(6) -0.5454(4) 0.057(3) Uani 1 1 d . . . . .
N10 N 0.4481(2) 0.4271(7) -0.7049(4) 0.058(3) Uani 1 1 d . . . . .
N18 N 0.4881(3) 0.5979(7) -0.6731(4) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.0036(4) 0.0292(10) -1.0738(5) 0.072(4) Uani 1 1 d . . . . .
H35 H 0.003034 0.072506 -1.089623 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3605(3) 0.4975(5) -0.5230(4) 0.037(2) Uani 1 1 d . . . . .
C68 C 0.5472(4) 0.2940(8) -0.6143(6) 0.078(5) Uani 1 1 d . . . . .
H68A H 0.569189 0.316424 -0.598330 0.093 Uiso 1 1 calc R U . . .
H68B H 0.545331 0.253173 -0.634256 0.093 Uiso 1 1 calc R U . . .
C95 C 0.2670(2) 0.8281(5) -0.6647(3) 0.0303(19) Uani 1 1 d . . . . .
H95 H 0.272878 0.845033 -0.684717 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.98(15) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O12 79.8(2) . . ?
O7 U1 O10 142.0(2) . . ?
O7 U1 O16 147.7(2) . . ?
O8 U1 U3 36.55(16) . . ?
O8 U1 O12 149.5(2) . . ?
O8 U1 O10 71.9(2) . . ?
O8 U1 O16 141.7(2) . . ?
O12 U1 U3 112.99(15) . . ?
O12 U1 O16 67.9(2) . . ?
O10 U1 U3 108.07(16) . . ?
O10 U1 O12 138.2(2) . . ?
O10 U1 O16 70.3(2) . . ?
O2 U1 U3 82.0(2) . . ?
O2 U1 O7 91.2(3) . . ?
O2 U1 O8 87.5(3) . . ?
O2 U1 O12 87.7(3) . . ?
O2 U1 O10 90.3(3) . . ?
O2 U1 O16 86.4(3) . . ?
O1 U1 U3 101.4(2) . . ?
O1 U1 O7 91.8(3) . . ?
O1 U1 O8 95.1(3) . . ?
O1 U1 O12 91.2(3) . . ?
O1 U1 O10 88.3(3) . . ?
O1 U1 O2 176.5(3) . . ?
O1 U1 O16 90.1(3) . . ?
O16 U1 U3 168.4(2) . . ?
O7 U2 U3 35.21(15) . . ?
O7 U2 O14 163.0(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O15 143.8(2) . . ?
O7 U2 O9 73.0(2) . . ?
O7 U2 C37 169.6(3) . . ?
O14 U2 U3 161.68(14) . . ?
O14 U2 C37 26.2(2) . . ?
O13 U2 U3 120.45(17) . . ?
O13 U2 O14 77.9(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 103.9(3) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O7 89.2(3) . . ?
O4 U2 O14 88.0(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O3 175.5(3) . . ?
O4 U2 O15 84.7(3) . . ?
O4 U2 O9 94.3(3) . . ?
O4 U2 C37 86.5(3) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.3(3) . . ?
O3 U2 O14 87.8(3) . . ?
O3 U2 O13 89.8(3) . . ?
O3 U2 O15 94.2(3) . . ?
O3 U2 O9 89.5(3) . . ?
O3 U2 C37 90.5(3) . . ?
O15 U2 U3 109.43(16) . . ?
O15 U2 O14 52.4(2) . . ?
O15 U2 C37 26.2(2) . . ?
O9 U2 U3 37.83(17) . . ?
O9 U2 O14 123.9(2) . . ?
O9 U2 O13 158.2(2) . . ?
O9 U2 O15 72.0(2) . . ?
O9 U2 C37 97.9(3) . . ?
C37 U2 U3 135.58(19) . . ?
U2 U3 U1 69.400(10) . . ?
O7 U3 U1 34.96(15) . . ?
O7 U3 U2 34.75(15) . . ?
O7 U3 O8 70.8(2) . . ?
O7 U3 O18 144.9(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O17 144.3(2) . . ?
O8 U3 U1 37.19(15) . . ?
O8 U3 U2 105.55(15) . . ?
O8 U3 O18 74.3(2) . . ?
O8 U3 O9 142.6(2) . . ?
O8 U3 O17 144.9(2) . . ?
O18 U3 U1 110.05(16) . . ?
O18 U3 U2 177.4(2) . . ?
O18 U3 O17 70.7(3) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.7(2) . . ?
O6 U3 O7 91.8(3) . . ?
O6 U3 O8 92.7(3) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O5 174.1(4) . . ?
O6 U3 O17 87.7(4) . . ?
O9 U3 U1 106.09(16) . . ?
O9 U3 U2 37.01(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 72.5(3) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.6(2) . . ?
O5 U3 O7 94.1(3) . . ?
O5 U3 O8 90.1(3) . . ?
O5 U3 O18 90.0(3) . . ?
O5 U3 O9 91.0(3) . . ?
O5 U3 O17 87.0(4) . . ?
O17 U3 U1 173.0(3) . . ?
O17 U3 U2 109.53(19) . . ?
U1 O7 U3 110.1(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.0(2) . . ?
U3 O8 U1 106.3(2) . . ?
C37 O14 U2 92.3(5) . . ?
C19 O13 U2 134.3(5) . . ?
C19 O12 U1 142.2(6) . . ?
C1 O10 U1 130.5(6) . . ?
C37 O15 U2 94.4(6) . . ?
U1 O16 H16A 110.0 . . ?
U1 O16 H16B 109.8 . . ?
H16A O16 H16B 103.8 . . ?
C55 O18 U3 126.9(7) . . ?
U2 O9 U3 105.2(3) . . ?
O13 C19 C20 119.1(7) . . ?
O12 C19 O13 117.8(7) . . ?
O12 C19 C20 123.1(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.3(8) . . ?
C97 N26 C84 121.3(8) . 7_564 ?
C83 N26 C97 111.2(8) . . ?
C83 N26 C84 121.9(8) . 7_564 ?
C27 N3 C26 117.5(8) . . ?
C31 N3 C26 120.5(9) . . ?
C31 N3 C27 121.8(9) . . ?
C79 N38 C89 121.8(8) . . ?
C79 N38 C101 114.0(8) . . ?
C101 N38 C89 121.2(8) . . ?
C92 N33 C97 111.5(8) . . ?
C92 N33 C91 123.2(8) . 7_564 ?
C91 N33 C97 121.8(8) 7_564 . ?
C101 N29 C86 122.1(8) . . ?
C87 N29 C86 122.4(8) . . ?
C87 N29 C101 114.6(8) . . ?
C99 N24 C82 122.9(9) . . ?
C81 N24 C99 113.0(8) . . ?
C81 N24 C82 122.7(9) . . ?
C9 N1 C8 117.3(9) . . ?
C13 N1 C9 121.2(9) . . ?
C13 N1 C8 121.5(9) . . ?
C35 N4 C34 116.6(11) . . ?
C85 N28 C86 122.1(8) . . ?
C85 N28 C95 111.2(7) . . ?
C95 N28 C86 124.0(8) . . ?
C59 N11 C58 123.7(11) . . ?
C59 N11 C75 113.3(13) . . ?
C58 N11 C75 122.6(12) . . ?
C59 N12 C60 124.7(11) . . ?
C59 N12 C76 110.7(12) . . ?
C60 N12 C76 122.0(11) . . ?
C85 N27 C96 113.2(7) . . ?
C85 N27 C84 122.6(8) . . ?
C84 N27 C96 123.1(8) . . ?
C65 N17 C64 119.8(11) . . ?
C65 N17 C76 111.7(12) . . ?
C76 N17 C64 122.9(12) . . ?
C81 N23 C80 121.0(9) . . ?
C81 N23 C100 112.1(8) . . ?
C80 N23 C100 123.0(9) . . ?
C77 N16 C64 120.8(12) . . ?
C63 N16 C77 112.2(12) . . ?
C63 N16 C64 118.5(11) . . ?
C63 N15 C78 112.6(13) . . ?
C63 N15 C62 122.7(10) . 5_664 ?
C78 N15 C62 121.6(12) . 5_664 ?
C94 N36 C88 121.6(9) . . ?
C94 N36 C100 112.4(8) . . ?
C88 N36 C100 123.4(9) . . ?
C90 N32 C96 111.8(8) . . ?
C90 N32 C91 120.0(8) . . ?
C91 N32 C96 123.6(8) . . ?
C93 N35 C99 122.7(9) . . ?
C94 N35 C99 112.9(9) . . ?
C94 N35 C93 121.6(9) . . ?
C16 N2 C17 116.6(12) . . ?
C49 N5 C44 121.2(9) . . ?
C49 N5 C45 121.4(10) . . ?
C45 N5 C44 117.2(10) . . ?
C79 N37 C80 120.9(9) . . ?
C79 N37 C102 113.2(8) . . ?
C102 N37 C80 124.8(9) . . ?
C93 N34 C98 123.5(9) . . ?
C92 N34 C98 111.1(8) . . ?
C92 N34 C93 123.9(9) . . ?
C89 N31 C95 123.7(8) . . ?
C90 N31 C89 123.2(8) . . ?
C90 N31 C95 112.2(7) . . ?
C83 N25 C98 111.4(8) . . ?
C83 N25 C82 121.8(8) . . ?
C82 N25 C98 121.5(8) . . ?
U3 O17 H17A 109.6 . . ?
U3 O17 H17B 108.6 . . ?
H17A O17 H17B 104.3 . . ?
C52 N6 C53 116.7(10) . . ?
N26 C97 N33 114.3(8) . . ?
N26 C97 H97 111.0 . . ?
N26 C97 C98 105.3(7) . . ?
N33 C97 H97 111.0 . . ?
N33 C97 C98 103.9(7) . . ?
C98 C97 H97 111.0 . . ?
O14 C37 U2 61.5(5) . . ?
O14 C37 O15 120.8(9) . . ?
O14 C37 C38 121.3(8) . . ?
O15 C37 U2 59.4(5) . . ?
O15 C37 C38 117.8(8) . . ?
C38 C37 U2 174.5(7) . . ?
C61 N14 C78 113.0(13) . . ?
C61 N14 C70 118.6(11) . 5_664 ?
C70 N14 C78 125.0(13) 5_664 . ?
C87 N30 C88 120.8(9) . . ?
C87 N30 C102 112.5(8) . . ?
C88 N30 C102 123.6(9) . . ?
C21 C20 C19 120.2(8) . . ?
C25 C20 C19 119.9(8) . . ?
C25 C20 C21 119.8(8) . . ?
C61 N13 C77 113.5(12) . . ?
C61 N13 C60 122.8(11) . . ?
C60 N13 C77 121.6(14) . . ?
C69 N22 C71 110.9(12) . . ?
C69 N22 C70 120.7(11) . . ?
C70 N22 C71 123.3(12) . . ?
C69 N21 C72 109.5(13) . . ?
C69 N21 C68 125.2(12) . . ?
C68 N21 C72 125.4(14) . . ?
C67 N20 C73 113.2(12) . . ?
C67 N20 C68 122.7(12) . . ?
C68 N20 C73 123.1(12) . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
N31 C89 N38 113.5(8) . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
O10 C1 C2 116.4(9) . . ?
O11 C1 O10 123.5(9) . . ?
O11 C1 C2 120.0(10) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
N34 C98 N25 112.5(8) . . ?
N34 C98 C97 104.1(7) . . ?
N34 C98 H98 112.3 . . ?
N25 C98 C97 102.7(7) . . ?
N25 C98 H98 112.3 . . ?
C97 C98 H98 112.3 . . ?
C43 C38 C37 120.6(9) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 C43 119.9(9) . . ?
C3 C2 C1 121.3(9) . . ?
C7 C2 C1 120.2(9) . . ?
C7 C2 C3 118.5(9) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(9) . . ?
N24 C99 N35 116.1(9) . . ?
N24 C99 H99 111.1 . . ?
N24 C99 C100 102.8(8) . . ?
N35 C99 H99 111.1 . . ?
N35 C99 C100 104.0(8) . . ?
C100 C99 H99 111.1 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.3(9) . . ?
C24 C25 H25 119.9 . . ?
O26 C79 N38 127.4(9) . . ?
O26 C79 N37 126.7(10) . . ?
N38 C79 N37 105.9(8) . . ?
N6 C52 H52 116.5 . . ?
N6 C52 C51 127.0(12) . . ?
C51 C52 H52 116.5 . . ?
C46 C47 C50 120.5(10) . . ?
C46 C47 C48 117.3(11) . . ?
C48 C47 C50 122.2(10) . . ?
O27 C81 N24 125.4(10) . . ?
O27 C81 N23 126.7(10) . . ?
N23 C81 N24 107.9(9) . . ?
O28 C83 N26 124.4(10) . . ?
O28 C83 N25 126.6(10) . . ?
N25 C83 N26 108.9(8) . . ?
N23 C80 N37 113.8(8) . . ?
N23 C80 H80A 108.8 . . ?
N23 C80 H80B 108.8 . . ?
N37 C80 H80A 108.8 . . ?
N37 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
N29 C86 N28 113.6(7) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.1(8) . . ?
N29 C101 N38 115.6(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 103.9(7) . . ?
C102 C101 H101 111.5 . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(10) . . ?
C45 C46 H46 119.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(10) . . ?
C5 C4 H4 119.7 . . ?
C33 C32 C29 120.8(10) . . ?
C36 C32 C29 121.6(10) . . ?
C36 C32 C33 117.5(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(10) . . ?
C4 C3 H3 119.0 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(10) . . ?
C23 C24 H24 119.9 . . ?
O31 C90 N32 125.9(10) . . ?
O31 C90 N31 126.0(9) . . ?
N31 C90 N32 108.1(8) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(10) . . ?
C42 C43 H43 120.0 . . ?
C2 C7 C6 121.2(9) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N29 C87 N30 107.0(8) . . ?
O30 C87 N29 128.6(11) . . ?
O30 C87 N30 124.0(10) . . ?
N27 C96 N32 114.3(8) . . ?
N27 C96 H96 111.9 . . ?
N27 C96 C95 102.2(7) . . ?
N32 C96 H96 111.9 . . ?
N32 C96 C95 103.8(7) . . ?
C95 C96 H96 111.9 . . ?
C12 C11 C14 119.8(10) . . ?
C10 C11 C12 117.6(10) . . ?
C10 C11 C14 122.5(10) . . ?
N5 C49 H49 119.2 . . ?
N5 C49 C48 121.6(10) . . ?
C48 C49 H49 119.2 . . ?
C52 C51 H51 121.6 . . ?
C52 C51 C50 116.7(11) . . ?
C50 C51 H51 121.6 . . ?
C22 C23 C26 118.8(9) . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 C26 120.6(9) . . ?
C28 C29 C32 121.5(9) . . ?
C28 C29 C30 116.7(9) . . ?
C30 C29 C32 121.7(10) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C51 C50 C47 121.6(10) . . ?
C51 C50 C54 118.2(10) . . ?
C54 C50 C47 120.1(10) . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.6(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
O29 C85 N28 125.2(9) . . ?
O29 C85 N27 126.4(9) . . ?
N27 C85 N28 108.4(8) . . ?
N3 C26 C23 113.4(8) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N3 C27 H27 120.4 . . ?
N3 C27 C28 119.2(9) . . ?
C28 C27 H27 120.4 . . ?
O33 C94 N36 126.0(10) . . ?
O33 C94 N35 126.5(11) . . ?
N35 C94 N36 107.5(9) . . ?
N3 C31 H31 119.8 . . ?
N3 C31 C30 120.3(9) . . ?
C30 C31 H31 119.8 . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N5 C44 C41 108.1(8) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(10) . . ?
C41 C42 H42 119.6 . . ?
N5 C45 C46 118.8(11) . . ?
N5 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C29 C28 C27 120.5(9) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
N30 C88 N36 112.9(9) . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C42 C41 C44 120.5(10) . . ?
C40 C41 C44 120.7(10) . . ?
C40 C41 C42 118.7(9) . . ?
C18 C14 C11 122.7(12) . . ?
C18 C14 C15 118.4(12) . . ?
C15 C14 C11 118.8(11) . . ?
N6 C53 H53 118.7 . . ?
N6 C53 C54 122.5(11) . . ?
C54 C53 H53 118.7 . . ?
O32 C92 N33 124.7(10) . . ?
O32 C92 N34 126.2(10) . . ?
N34 C92 N33 109.1(8) . . ?
N23 C100 N36 113.1(9) . . ?
N23 C100 C99 103.9(8) . . ?
N23 C100 H100 112.1 . . ?
N36 C100 C99 103.0(8) . . ?
N36 C100 H100 112.1 . . ?
C99 C100 H100 112.1 . . ?
N1 C9 H9 119.8 . . ?
N1 C9 C10 120.3(11) . . ?
C10 C9 H9 119.8 . . ?
N37 C102 N30 114.0(8) . . ?
N37 C102 C101 104.6(8) . . ?
N37 C102 H102 111.9 . . ?
N30 C102 C101 101.8(8) . . ?
N30 C102 H102 111.9 . . ?
C101 C102 H102 111.9 . . ?
N24 C82 N25 113.4(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(10) . . ?
C31 C30 H30 119.3 . . ?
N22 C71 H71 111.5 . . ?
N22 C71 C72 104.1(11) . . ?
C72 C71 H71 111.5 . . ?
N7 C71 N22 114.7(11) . . ?
N7 C71 H71 111.5 . . ?
N7 C71 C72 103.0(11) . . ?
O24 C65 N17 125.0(15) . . ?
O24 C65 N18 127.6(15) . . ?
N18 C65 N17 107.4(11) . . ?
N1 C13 C12 120.1(10) . . ?
N1 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.8(11) . . ?
C53 C54 H54 120.6 . . ?
N26 C84 H84A 109.0 7_564 . ?
N26 C84 H84B 109.0 7_564 . ?
N27 C84 N26 112.7(7) . 7_564 ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 N1 113.9(7) . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
N13 C61 N14 106.7(11) . . ?
O21 C61 N14 127.3(15) . . ?
O21 C61 N13 126.0(14) . . ?
H56A C56 H56B 107.7 . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N9 C56 N8 113.9(10) . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
O18 C55 N8 124.7(13) . . ?
O18 C55 N7 127.1(14) . . ?
N7 C55 N8 108.1(11) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(11) . . ?
C34 C33 H33 120.4 . . ?
N33 C91 N32 113.8(8) 7_564 . ?
N33 C91 H91A 108.8 7_564 . ?
N33 C91 H91B 108.8 7_564 . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
N11 C59 N12 109.6(12) . . ?
O20 C59 N11 127.5(13) . . ?
O20 C59 N12 122.9(13) . . ?
N4 C34 C33 123.8(12) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N16 C77 H77 112.1 . . ?
N16 C77 C78 103.1(11) . . ?
N13 C77 N16 113.5(10) . . ?
N13 C77 H77 112.1 . . ?
N13 C77 C78 103.5(12) . . ?
C78 C77 H77 112.1 . . ?
O19 C57 N9 123.9(11) . . ?
O19 C57 N10 127.9(12) . . ?
N10 C57 N9 108.1(10) . . ?
C11 C10 C9 119.5(11) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(10) . . ?
C40 C39 H39 120.2 . . ?
N16 C63 N15 107.2(11) . . ?
O25 C63 N16 127.8(15) . . ?
O25 C63 N15 124.8(14) . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.2(12) . . ?
C35 C36 H36 121.4 . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 102.9(10) . . ?
C74 C73 H73 111.0 . . ?
N9 C73 N20 115.5(11) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.9(10) . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.8(14) . . ?
N22 C69 N21 109.3(12) . . ?
N15 C78 C77 103.3(11) . . ?
N15 C78 H78 112.3 . . ?
N14 C78 N15 113.2(11) . . ?
N14 C78 C77 102.6(11) . . ?
N14 C78 H78 112.3 . . ?
C77 C78 H78 112.3 . . ?
N12 C60 H60A 108.6 . . ?
N12 C60 H60B 108.6 . . ?
N13 C60 N12 114.7(11) . . ?
N13 C60 H60A 108.6 . . ?
N13 C60 H60B 108.6 . . ?
H60A C60 H60B 107.6 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(11) . . ?
C49 C48 H48 120.2 . . ?
C14 C18 H18 120.2 . . ?
C14 C18 C17 119.7(15) . . ?
C17 C18 H18 120.2 . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.4(11) . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N2 C17 C18 123.0(16) . . ?
N2 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N10 C58 N11 114.0(10) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
H66A C66 H66B 107.5 . . ?
N19 C66 H66A 108.4 . . ?
N19 C66 H66B 108.4 . . ?
N18 C66 H66A 108.4 . . ?
N18 C66 H66B 108.4 . . ?
N18 C66 N19 115.4(11) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(14) . . ?
C16 C15 H15 121.7 . . ?
N11 C75 H75 111.6 . . ?
N11 C75 C76 101.8(11) . . ?
C76 C75 H75 111.6 . . ?
N18 C75 N11 115.9(11) . . ?
N18 C75 H75 111.6 . . ?
N18 C75 C76 103.5(12) . . ?
C73 C74 H74 111.7 . . ?
N19 C74 C73 103.0(11) . . ?
N19 C74 H74 111.7 . . ?
N10 C74 C73 102.9(10) . . ?
N10 C74 H74 111.7 . . ?
N10 C74 N19 115.2(11) . . ?
N21 C72 C71 104.5(12) . . ?
N21 C72 H72 110.9 . . ?
N21 C72 N8 114.6(10) . . ?
C71 C72 H72 110.9 . . ?
N8 C72 C71 104.7(12) . . ?
N8 C72 H72 110.9 . . ?
N15 C62 H62A 108.3 5_664 . ?
N15 C62 H62B 108.3 5_664 . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 116.1(11) . 5_664 ?
N7 C62 H62A 108.3 . . ?
N7 C62 H62B 108.3 . . ?
N2 C16 C15 125.6(14) . . ?
N2 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
O23 C67 N20 127.4(15) . . ?
O23 C67 N19 124.8(15) . . ?
N20 C67 N19 107.8(12) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N12 C76 C75 104.5(10) . . ?
N12 C76 H76 111.3 . . ?
N17 C76 N12 114.3(12) . . ?
N17 C76 C75 103.7(11) . . ?
N17 C76 H76 111.3 . . ?
C75 C76 H76 111.3 . . ?
N14 C70 N22 114.8(11) 5_664 . ?
N14 C70 H70A 108.6 5_664 . ?
N14 C70 H70B 108.6 5_664 . ?
N22 C70 H70A 108.6 . . ?
N22 C70 H70B 108.6 . . ?
H70A C70 H70B 107.5 . . ?
C74 N19 C66 123.3(13) . . ?
C67 N19 C66 123.4(12) . . ?
C67 N19 C74 112.9(13) . . ?
C57 N9 C56 121.4(9) . . ?
C57 N9 C73 111.7(11) . . ?
C73 N9 C56 122.5(10) . . ?
C56 N8 C72 122.8(12) . . ?
C55 N8 C56 123.9(9) . . ?
C55 N8 C72 110.0(12) . . ?
C55 N7 C71 112.9(12) . . ?
C55 N7 C62 122.2(10) . . ?
C62 N7 C71 124.9(11) . . ?
C57 N10 C58 121.8(10) . . ?
C57 N10 C74 111.9(11) . . ?
C58 N10 C74 123.6(12) . . ?
C65 N18 C66 123.1(12) . . ?
C65 N18 C75 113.1(12) . . ?
C66 N18 C75 121.1(13) . . ?
N4 C35 C36 125.7(14) . . ?
N4 C35 H35 117.2 . . ?
C36 C35 H35 117.2 . . ?
C6 C5 C8 119.9(9) . . ?
C4 C5 C6 118.7(9) . . ?
C4 C5 C8 121.2(9) . . ?
N21 C68 H68A 108.3 . . ?
N21 C68 H68B 108.3 . . ?
N20 C68 N21 115.9(11) . . ?
N20 C68 H68A 108.3 . . ?
N20 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
N28 C95 N31 114.5(7) . . ?
N28 C95 C96 104.6(7) . . ?
N28 C95 H95 111.1 . . ?
N31 C95 C96 103.9(7) . . ?
N31 C95 H95 111.1 . . ?
C96 C95 H95 111.1 . . ?
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 3.7209(5) . ?
U1 O7 2.270(6) . ?
U1 O8 2.343(6) . ?
U1 O12 2.442(6) . ?
U1 O10 2.404(6) . ?
U1 O2 1.782(6) . ?
U1 O1 1.777(6) . ?
U1 O16 2.470(7) . ?
U2 U3 3.7003(5) . ?
U2 O7 2.245(6) . ?
U2 O14 2.527(6) . ?
U2 O13 2.336(6) . ?
U2 O4 1.765(7) . ?
U2 O3 1.777(7) . ?
U2 O15 2.481(6) . ?
U2 O9 2.308(7) . ?
U2 C37 2.874(10) . ?
U3 O7 2.271(6) . ?
U3 O8 2.308(6) . ?
U3 O18 2.496(7) . ?
U3 O6 1.777(8) . ?
U3 O9 2.351(7) . ?
U3 O5 1.778(9) . ?
U3 O17 2.513(9) . ?
O22 C69 1.258(15) . ?
O14 C37 1.269(11) . ?
O13 C19 1.307(10) . ?
O12 C19 1.265(10) . ?
O10 C1 1.280(12) . ?
O15 C37 1.274(11) . ?
O16 H16A 0.8660 . ?
O16 H16B 0.8665 . ?
O18 C55 1.202(13) . ?
C19 C20 1.426(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.410(12) . ?
C21 C22 1.388(13) . ?
O29 C85 1.232(11) . ?
N26 C97 1.435(12) . ?
N26 C83 1.377(12) . ?
N26 C84 1.462(11) 7_564 ?
N3 C26 1.492(12) . ?
N3 C27 1.340(12) . ?
N3 C31 1.327(12) . ?
O11 C1 1.238(12) . ?
O26 C79 1.205(12) . ?
O31 C90 1.195(11) . ?
N38 C89 1.446(12) . ?
N38 C79 1.380(12) . ?
N38 C101 1.441(12) . ?
N33 C97 1.443(11) . ?
N33 C92 1.365(12) . ?
N33 C91 1.442(12) 7_564 ?
O28 C83 1.233(11) . ?
N29 C86 1.455(13) . ?
N29 C101 1.432(12) . ?
N29 C87 1.336(13) . ?
N24 C99 1.434(13) . ?
N24 C81 1.377(13) . ?
N24 C82 1.437(13) . ?
N1 C9 1.340(13) . ?
N1 C13 1.306(13) . ?
N1 C8 1.519(12) . ?
N4 C34 1.316(18) . ?
N4 C35 1.302(18) . ?
O27 C81 1.213(12) . ?
O19 C57 1.217(13) . ?
N28 C86 1.462(11) . ?
N28 C85 1.371(11) . ?
N28 C95 1.443(11) . ?
N11 C59 1.331(17) . ?
N11 C58 1.461(18) . ?
N11 C75 1.469(16) . ?
N12 C59 1.379(16) . ?
N12 C60 1.448(17) . ?
N12 C76 1.455(16) . ?
O33 C94 1.207(13) . ?
N27 C96 1.451(12) . ?
N27 C85 1.350(12) . ?
N27 C84 1.446(12) . ?
N17 C65 1.409(18) . ?
N17 C64 1.476(18) . ?
N17 C76 1.446(17) . ?
N23 C81 1.369(13) . ?
N23 C80 1.439(13) . ?
N23 C100 1.442(13) . ?
N16 C77 1.454(16) . ?
N16 C63 1.356(17) . ?
N16 C64 1.46(2) . ?
N15 C63 1.381(18) . ?
N15 C78 1.439(15) . ?
N15 C62 1.454(18) 5_664 ?
N36 C94 1.388(14) . ?
N36 C88 1.441(13) . ?
N36 C100 1.455(13) . ?
N32 C90 1.383(12) . ?
N32 C96 1.455(11) . ?
N32 C91 1.441(13) . ?
N35 C99 1.438(13) . ?
N35 C93 1.436(13) . ?
N35 C94 1.380(13) . ?
O30 C87 1.216(12) . ?
O20 C59 1.229(15) . ?
N2 C17 1.32(2) . ?
N2 C16 1.31(2) . ?
O23 C67 1.227(16) . ?
N5 C49 1.329(15) . ?
N5 C44 1.506(13) . ?
N5 C45 1.346(14) . ?
O32 C92 1.250(12) . ?
N37 C79 1.392(12) . ?
N37 C80 1.444(12) . ?
N37 C102 1.415(13) . ?
N34 C98 1.453(12) . ?
N34 C93 1.419(13) . ?
N34 C92 1.357(13) . ?
N31 C89 1.440(12) . ?
N31 C90 1.376(12) . ?
N31 C95 1.451(11) . ?
N25 C98 1.476(12) . ?
N25 C83 1.356(13) . ?
N25 C82 1.442(12) . ?
O17 H17A 0.8524 . ?
O17 H17B 0.8522 . ?
N6 C52 1.289(15) . ?
N6 C53 1.362(16) . ?
C97 H97 0.9800 . ?
C97 C98 1.517(12) . ?
C37 C38 1.520(13) . ?
O25 C63 1.203(14) . ?
O24 C65 1.185(15) . ?
N14 C61 1.385(17) . ?
N14 C78 1.441(16) . ?
N14 C70 1.41(2) 5_664 ?
N30 C87 1.398(14) . ?
N30 C88 1.442(13) . ?
N30 C102 1.464(12) . ?
C20 C25 1.372(12) . ?
N13 C61 1.352(18) . ?
N13 C77 1.443(16) . ?
N13 C60 1.416(19) . ?
O21 C61 1.213(14) . ?
N22 C71 1.451(16) . ?
N22 C69 1.347(17) . ?
N22 C70 1.449(19) . ?
N21 C69 1.374(18) . ?
N21 C72 1.448(16) . ?
N21 C68 1.447(19) . ?
N20 C73 1.467(16) . ?
N20 C67 1.346(18) . ?
N20 C68 1.394(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C1 C2 1.485(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(14) . ?
C98 H98 0.9800 . ?
C38 C43 1.370(14) . ?
C38 C39 1.361(14) . ?
C2 C3 1.390(14) . ?
C2 C7 1.386(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(13) . ?
C6 C5 1.412(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.556(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.366(16) . ?
C47 C46 1.382(15) . ?
C47 C50 1.465(15) . ?
C47 C48 1.400(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C101 H101 0.9800 . ?
C101 C102 1.553(13) . ?
C46 H46 0.9300 . ?
C46 C45 1.398(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(14) . ?
C4 C5 1.408(15) . ?
C32 C29 1.502(13) . ?
C32 C33 1.401(14) . ?
C32 C36 1.376(16) . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.373(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.366(14) . ?
C7 H7 0.9300 . ?
C96 H96 0.9800 . ?
C96 C95 1.535(13) . ?
C11 C12 1.374(15) . ?
C11 C14 1.491(15) . ?
C11 C10 1.373(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.381(16) . ?
C51 H51 0.9300 . ?
C51 C50 1.398(14) . ?
C23 C26 1.531(13) . ?
C29 C28 1.386(15) . ?
C29 C30 1.388(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(14) . ?
C50 C54 1.406(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.388(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.351(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.511(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.378(15) . ?
C45 H45 0.9300 . ?
C28 H28 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C41 C40 1.356(16) . ?
C14 C18 1.350(18) . ?
C14 C15 1.406(17) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(17) . ?
C100 H100 0.9800 . ?
C9 H9 0.9300 . ?
C9 C10 1.394(16) . ?
C102 H102 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C30 H30 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.48(2) . ?
C71 N7 1.444(14) . ?
C65 N18 1.357(18) . ?
C13 H13 0.9300 . ?
C54 H54 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.511(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.434(16) . ?
C56 N8 1.458(17) . ?
C55 N8 1.368(17) . ?
C55 N7 1.344(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(16) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C34 H34 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.54(2) . ?
C57 N9 1.389(15) . ?
C57 N10 1.371(16) . ?
C10 H10 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.389(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.404(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.54(2) . ?
C73 N9 1.415(15) . ?
C78 H78 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C48 H48 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.404(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C17 H17 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N10 1.414(17) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.460(18) . ?
C66 N18 1.416(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(19) . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C75 N18 1.455(16) . ?
C74 H74 0.9800 . ?
C74 N19 1.454(16) . ?
C74 N10 1.450(15) . ?
C72 H72 0.9800 . ?
C72 N8 1.461(14) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N7 1.423(19) . ?
C16 H16 0.9300 . ?
C67 N19 1.375(18) . ?
C40 H40 0.9300 . ?
C76 H76 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C35 H35 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C95 H95 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.9(13) . . . . ?
U1 O12 C19 C20 148.5(7) . . . . ?
U1 O10 C1 O11 5.2(16) . . . . ?
U1 O10 C1 C2 -177.6(6) . . . . ?
U2 O14 C37 O15 -2.3(10) . . . . ?
U2 O14 C37 C38 174.6(8) . . . . ?
U2 O13 C19 O12 -31.1(12) . . . . ?
U2 O13 C19 C20 146.5(7) . . . . ?
U2 O15 C37 O14 2.4(10) . . . . ?
U2 O15 C37 C38 -174.6(7) . . . . ?
U3 O18 C55 N8 89.0(13) . . . . ?
U3 O18 C55 N7 -89.2(14) . . . . ?
O14 C37 C38 C43 0.9(15) . . . . ?
O14 C37 C38 C39 -178.3(10) . . . . ?
O13 C19 C20 C21 -21.8(12) . . . . ?
O13 C19 C20 C25 154.8(8) . . . . ?
O12 C19 C20 C21 155.8(8) . . . . ?
O12 C19 C20 C25 -27.7(13) . . . . ?
O10 C1 C2 C3 -174.3(10) . . . . ?
O10 C1 C2 C7 4.0(15) . . . . ?
O15 C37 C38 C43 177.9(10) . . . . ?
O15 C37 C38 C39 -1.3(14) . . . . ?
O18 C55 N8 C56 -12.0(17) . . . . ?
O18 C55 N8 C72 -171.6(10) . . . . ?
O18 C55 N7 C71 179.0(11) . . . . ?
O18 C55 N7 C62 0.6(18) . . . . ?
C19 C20 C25 C24 -172.6(9) . . . . ?
C21 C20 C25 C24 4.0(14) . . . . ?
C21 C22 C23 C24 1.1(14) . . . . ?
C21 C22 C23 C26 -174.7(9) . . . . ?
N26 C97 C98 N34 -121.1(8) . . . . ?
N26 C97 C98 N25 -3.6(9) . . . . ?
N3 C27 C28 C29 0.8(17) . . . . ?
N3 C31 C30 C29 2.3(17) . . . . ?
O11 C1 C2 C3 2.9(16) . . . . ?
O11 C1 C2 C7 -178.7(11) . . . . ?
N38 C101 C102 N37 -1.3(9) . . . . ?
N38 C101 C102 N30 117.7(8) . . . . ?
N33 C97 C98 N34 -0.6(9) . . . . ?
N33 C97 C98 N25 116.9(8) . . . . ?
N29 C101 C102 N37 -121.9(8) . . . . ?
N29 C101 C102 N30 -2.9(9) . . . . ?
N24 C99 C100 N23 -2.0(10) . . . . ?
N24 C99 C100 N36 -120.1(9) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N1 C8 C5 C6 81.9(12) . . . . ?
N1 C8 C5 C4 -103.0(12) . . . . ?
O19 C57 N9 C56 13.3(19) . . . . ?
O19 C57 N9 C73 170.4(12) . . . . ?
O19 C57 N10 C58 -9(2) . . . . ?
O19 C57 N10 C74 -171.0(12) . . . . ?
N11 C58 N10 C57 108.5(13) . . . . ?
N11 C58 N10 C74 -91.7(15) . . . . ?
N11 C75 C76 N12 -1.2(13) . . . . ?
N11 C75 C76 N17 118.8(11) . . . . ?
N11 C75 N18 C65 -113.9(14) . . . . ?
N11 C75 N18 C66 84.4(16) . . . . ?
N27 C96 C95 N28 -3.0(9) . . . . ?
N27 C96 C95 N31 -123.3(7) . . . . ?
N17 C65 N18 C66 168.6(12) . . . . ?
N17 C65 N18 C75 7.3(15) . . . . ?
N16 C77 C78 N15 7.4(12) . . . . ?
N16 C77 C78 N14 -110.6(10) . . . . ?
N15 C62 N7 C71 73.3(16) 5_664 . . . ?
N15 C62 N7 C55 -108.5(13) 5_664 . . . ?
N32 C96 C95 N28 116.2(8) . . . . ?
N32 C96 C95 N31 -4.1(9) . . . . ?
N35 C99 C100 N23 119.4(9) . . . . ?
N35 C99 C100 N36 1.3(10) . . . . ?
O23 C67 N19 C66 2(2) . . . . ?
O23 C67 N19 C74 174.1(12) . . . . ?
N5 C49 C48 C47 0.2(17) . . . . ?
N5 C44 C41 C42 102.4(12) . . . . ?
N5 C44 C41 C40 -77.3(14) . . . . ?
N6 C52 C51 C50 -3.4(18) . . . . ?
N6 C53 C54 C50 0.3(19) . . . . ?
C97 N26 C83 O28 -174.0(9) . . . . ?
C97 N26 C83 N25 4.7(10) . . . . ?
C97 N33 C92 O32 175.9(10) . . . . ?
C97 N33 C92 N34 -4.6(12) . . . . ?
C37 C38 C43 C42 179.3(10) . . . . ?
C37 C38 C39 C40 179.0(11) . . . . ?
O24 C65 N18 C66 -13(2) . . . . ?
O24 C65 N18 C75 -174.7(13) . . . . ?
C20 C21 C22 C23 -1.1(14) . . . . ?
C20 C25 C24 C23 -4.0(15) . . . . ?
N13 C77 C78 N15 125.8(10) . . . . ?
N13 C77 C78 N14 7.8(12) . . . . ?
N22 C71 C72 N21 11.5(12) . . . . ?
N22 C71 C72 N8 -109.3(10) . . . . ?
N22 C71 N7 C55 105.0(14) . . . . ?
N22 C71 N7 C62 -76.6(16) . . . . ?
N21 C72 N8 C56 74.9(17) . . . . ?
N21 C72 N8 C55 -125.1(14) . . . . ?
N20 C73 C74 N19 -2.3(12) . . . . ?
N20 C73 C74 N10 -122.3(10) . . . . ?
N20 C73 N9 C56 -86.0(15) . . . . ?
N20 C73 N9 C57 117.2(13) . . . . ?
N20 C67 N19 C66 -177.8(12) . . . . ?
N20 C67 N19 C74 -5.2(15) . . . . ?
C89 N38 C79 O26 14.1(15) . . . . ?
C89 N38 C79 N37 -165.1(8) . . . . ?
C89 N38 C101 N29 -83.6(11) . . . . ?
C89 N38 C101 C102 164.3(8) . . . . ?
C89 N31 C90 O31 -6.9(16) . . . . ?
C89 N31 C90 N32 170.9(8) . . . . ?
C89 N31 C95 N28 79.0(11) . . . . ?
C89 N31 C95 C96 -167.5(8) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
C1 C2 C7 C6 -177.8(9) . . . . ?
C22 C21 C20 C19 175.1(8) . . . . ?
C22 C21 C20 C25 -1.4(14) . . . . ?
C22 C23 C26 N3 -78.6(11) . . . . ?
C98 N34 C93 N35 -81.3(13) . . . . ?
C98 N34 C92 N33 4.2(12) . . . . ?
C98 N34 C92 O32 -176.4(11) . . . . ?
C98 N25 C83 N26 -7.2(11) . . . . ?
C98 N25 C83 O28 171.4(9) . . . . ?
C98 N25 C82 N24 88.6(11) . . . . ?
C38 C43 C42 C41 0.6(18) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C99 N24 C81 O27 -177.6(10) . . . . ?
C99 N24 C81 N23 4.2(12) . . . . ?
C99 N24 C82 N25 -80.3(13) . . . . ?
C99 N35 C93 N34 85.2(13) . . . . ?
C99 N35 C94 O33 175.4(11) . . . . ?
C99 N35 C94 N36 -4.4(13) . . . . ?
C25 C24 C23 C22 1.4(15) . . . . ?
C25 C24 C23 C26 177.2(9) . . . . ?
C79 N38 C89 N31 -114.0(10) . . . . ?
C79 N38 C101 N29 115.7(9) . . . . ?
C79 N38 C101 C102 3.6(10) . . . . ?
C79 N37 C80 N23 112.2(10) . . . . ?
C79 N37 C102 N30 -111.7(9) . . . . ?
C79 N37 C102 C101 -1.4(10) . . . . ?
C52 N6 C53 C54 -1.9(18) . . . . ?
C52 C51 C50 C47 178.2(10) . . . . ?
C52 C51 C50 C54 1.5(16) . . . . ?
C47 C46 C45 N5 -3.3(17) . . . . ?
C47 C50 C54 C53 -176.9(11) . . . . ?
C81 N24 C99 N35 -114.0(10) . . . . ?
C81 N24 C99 C100 -1.3(11) . . . . ?
C81 N24 C82 N25 114.1(11) . . . . ?
C81 N23 C80 N37 -118.8(10) . . . . ?
C81 N23 C100 N36 115.6(10) . . . . ?
C81 N23 C100 C99 4.7(11) . . . . ?
C83 N26 C97 N33 -113.8(8) . . . . ?
C83 N26 C97 C98 -0.4(10) . . . . ?
C83 N25 C98 N34 118.0(9) . . . . ?
C83 N25 C98 C97 6.7(10) . . . . ?
C83 N25 C82 N24 -119.4(10) . . . . ?
C80 N23 C81 N24 -164.1(9) . . . . ?
C80 N23 C81 O27 17.8(17) . . . . ?
C80 N23 C100 N36 -86.4(12) . . . . ?
C80 N23 C100 C99 162.6(9) . . . . ?
C80 N37 C79 O26 -7.0(15) . . . . ?
C80 N37 C79 N38 172.2(8) . . . . ?
C80 N37 C102 N30 80.2(12) . . . . ?
C80 N37 C102 C101 -169.5(8) . . . . ?
C86 N29 C101 N38 81.8(11) . . . . ?
C86 N29 C101 C102 -167.2(8) . . . . ?
C86 N29 C87 O30 -4.8(15) . . . . ?
C86 N29 C87 N30 169.1(8) . . . . ?
C86 N28 C85 O29 10.5(15) . . . . ?
C86 N28 C85 N27 -167.7(8) . . . . ?
C86 N28 C95 N31 -79.8(11) . . . . ?
C86 N28 C95 C96 167.1(8) . . . . ?
C101 N38 C89 N31 86.9(11) . . . . ?
C101 N38 C79 O26 174.7(10) . . . . ?
C101 N38 C79 N37 -4.5(11) . . . . ?
C101 N29 C86 N28 -83.5(11) . . . . ?
C101 N29 C87 O30 -173.9(10) . . . . ?
C101 N29 C87 N30 -0.1(10) . . . . ?
C46 C47 C50 C51 -42.1(15) . . . . ?
C46 C47 C50 C54 134.6(11) . . . . ?
C46 C47 C48 C49 0.0(16) . . . . ?
C32 C29 C28 C27 -174.3(10) . . . . ?
C32 C29 C30 C31 172.7(10) . . . . ?
C32 C33 C34 N4 0(2) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C3 C2 C7 C6 0.6(15) . . . . ?
C3 C4 C5 C6 -1.2(15) . . . . ?
C3 C4 C5 C8 -176.3(9) . . . . ?
C24 C23 C26 N3 105.6(11) . . . . ?
C90 N32 C96 N27 116.0(9) . . . . ?
C90 N32 C96 C95 5.4(10) . . . . ?
C90 N32 C91 N33 -120.9(9) . . . 7_564 ?
C90 N31 C89 N38 106.2(10) . . . . ?
C90 N31 C95 N28 -111.7(9) . . . . ?
C90 N31 C95 C96 1.7(10) . . . . ?
C43 C38 C39 C40 -0.2(18) . . . . ?
C43 C42 C41 C44 -177.6(11) . . . . ?
C43 C42 C41 C40 2.1(18) . . . . ?
C7 C2 C3 C4 0.4(16) . . . . ?
C7 C6 C5 C4 2.1(15) . . . . ?
C7 C6 C5 C8 177.3(9) . . . . ?
C87 N29 C86 N28 108.1(10) . . . . ?
C87 N29 C101 N38 -109.0(9) . . . . ?
C87 N29 C101 C102 2.0(10) . . . . ?
C87 N30 C88 N36 -116.5(11) . . . . ?
C87 N30 C102 N37 115.2(9) . . . . ?
C87 N30 C102 C101 3.2(10) . . . . ?
C96 N27 C85 O29 -174.9(9) . . . . ?
C96 N27 C85 N28 3.2(11) . . . . ?
C96 N27 C84 N26 -77.9(11) . . . 7_564 ?
C96 N32 C90 O31 173.2(10) . . . . ?
C96 N32 C90 N31 -4.6(11) . . . . ?
C96 N32 C91 N33 85.2(11) . . . 7_564 ?
C11 C12 C13 N1 -0.2(17) . . . . ?
C11 C14 C18 C17 -174.2(12) . . . . ?
C11 C14 C15 C16 175.5(11) . . . . ?
C49 N5 C44 C41 -82.5(12) . . . . ?
C49 N5 C45 C46 3.4(16) . . . . ?
C51 C50 C54 C53 -0.2(17) . . . . ?
C29 C32 C33 C34 176.0(11) . . . . ?
C29 C32 C36 C35 -175.0(12) . . . . ?
C12 C11 C14 C18 17.6(17) . . . . ?
C12 C11 C14 C15 -159.1(11) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C50 C47 C46 C45 179.2(10) . . . . ?
C50 C47 C48 C49 -177.6(10) . . . . ?
C93 N35 C99 N24 -84.7(12) . . . . ?
C93 N35 C99 C100 163.2(9) . . . . ?
C93 N35 C94 O33 13.7(18) . . . . ?
C93 N35 C94 N36 -166.0(9) . . . . ?
C93 N34 C98 N25 80.7(12) . . . . ?
C93 N34 C98 C97 -168.8(9) . . . . ?
C93 N34 C92 N33 170.7(9) . . . . ?
C93 N34 C92 O32 -9.8(18) . . . . ?
C85 N28 C86 N29 -114.7(10) . . . . ?
C85 N28 C95 N31 118.2(9) . . . . ?
C85 N28 C95 C96 5.2(10) . . . . ?
C85 N27 C96 N32 -111.5(9) . . . . ?
C85 N27 C96 C95 0.0(10) . . . . ?
C85 N27 C84 N26 115.1(10) . . . 7_564 ?
C26 N3 C27 C28 171.4(10) . . . . ?
C26 N3 C31 C30 -172.8(10) . . . . ?
C27 N3 C26 C23 132.0(10) . . . . ?
C27 N3 C31 C30 1.9(16) . . . . ?
C94 N36 C88 N30 118.0(12) . . . . ?
C94 N36 C100 N23 -115.6(10) . . . . ?
C94 N36 C100 C99 -4.1(12) . . . . ?
C94 N35 C99 N24 113.9(10) . . . . ?
C94 N35 C99 C100 1.8(12) . . . . ?
C94 N35 C93 N34 -115.0(11) . . . . ?
C31 N3 C26 C23 -53.2(13) . . . . ?
C31 N3 C27 C28 -3.4(16) . . . . ?
C44 N5 C49 C48 172.8(10) . . . . ?
C44 N5 C45 C46 -171.6(9) . . . . ?
C44 C41 C40 C39 175.9(11) . . . . ?
C42 C41 C40 C39 -3.8(19) . . . . ?
C45 N5 C49 C48 -1.9(16) . . . . ?
C45 N5 C44 C41 92.4(12) . . . . ?
C28 C29 C30 C31 -4.6(17) . . . . ?
C88 N36 C94 O33 -12.2(19) . . . . ?
C88 N36 C94 N35 167.6(10) . . . . ?
C88 N36 C100 N23 82.6(12) . . . . ?
C88 N36 C100 C99 -165.9(9) . . . . ?
C88 N30 C87 N29 -163.0(9) . . . . ?
C88 N30 C87 O30 11.3(14) . . . . ?
C88 N30 C102 N37 -84.6(11) . . . . ?
C88 N30 C102 C101 163.4(9) . . . . ?
C14 C11 C12 C13 174.8(10) . . . . ?
C14 C11 C10 C9 -174.5(12) . . . . ?
C14 C18 C17 N2 -3(2) . . . . ?
C14 C15 C16 N2 1(2) . . . . ?
C53 N6 C52 C51 3.5(19) . . . . ?
C92 N33 C97 N26 117.3(9) . . . . ?
C92 N33 C97 C98 3.1(10) . . . . ?
C92 N34 C98 N25 -112.6(9) . . . . ?
C92 N34 C98 C97 -2.1(11) . . . . ?
C92 N34 C93 N35 113.7(11) . . . . ?
C100 N23 C81 N24 -5.6(12) . . . . ?
C100 N23 C81 O27 176.3(11) . . . . ?
C100 N23 C80 N37 85.1(12) . . . . ?
C100 N36 C94 O33 -174.4(12) . . . . ?
C100 N36 C94 N35 5.3(13) . . . . ?
C100 N36 C88 N30 -81.8(14) . . . . ?
C9 N1 C13 C12 3.6(17) . . . . ?
C9 N1 C8 C5 128.2(11) . . . . ?
C102 N37 C79 O26 -175.6(10) . . . . ?
C102 N37 C79 N38 3.6(11) . . . . ?
C102 N37 C80 N23 -80.5(12) . . . . ?
C102 N30 C87 N29 -2.1(10) . . . . ?
C102 N30 C87 O30 172.1(9) . . . . ?
C102 N30 C88 N36 84.8(13) . . . . ?
C82 N24 C99 N35 79.1(12) . . . . ?
C82 N24 C99 C100 -168.1(9) . . . . ?
C82 N24 C81 O27 -10.8(17) . . . . ?
C82 N24 C81 N23 171.1(9) . . . . ?
C82 N25 C98 N34 -87.4(11) . . . . ?
C82 N25 C98 C97 161.3(8) . . . . ?
C82 N25 C83 N26 -161.7(8) . . . . ?
C82 N25 C83 O28 16.9(15) . . . . ?
C30 C29 C28 C27 3.0(17) . . . . ?
C71 N22 C69 O22 -177.8(11) . . . . ?
C71 N22 C69 N21 -2.5(13) . . . . ?
C71 N22 C70 N14 -83.6(16) . . . 5_664 ?
C71 C72 N8 C56 -171.2(10) . . . . ?
C71 C72 N8 C55 -11.3(13) . . . . ?
C65 N17 C64 N16 -126.7(14) . . . . ?
C65 N17 C76 N12 119.3(13) . . . . ?
C65 N17 C76 C75 6.1(14) . . . . ?
C13 N1 C9 C10 -3.2(19) . . . . ?
C13 N1 C8 C5 -54.2(13) . . . . ?
C84 N26 C97 N33 92.3(10) 7_564 . . . ?
C84 N26 C97 C98 -154.4(8) 7_564 . . . ?
C84 N26 C83 O28 -20.2(14) 7_564 . . . ?
C84 N26 C83 N25 158.5(8) 7_564 . . . ?
C84 N27 C96 N32 80.4(11) . . . . ?
C84 N27 C96 C95 -168.1(8) . . . . ?
C84 N27 C85 O29 -6.8(15) . . . . ?
C84 N27 C85 N28 171.4(8) . . . . ?
C8 N1 C9 C10 174.4(12) . . . . ?
C8 N1 C13 C12 -173.9(9) . . . . ?
C61 N14 C78 N15 -119.6(13) . . . . ?
C61 N14 C78 C77 -8.9(12) . . . . ?
C61 N13 C77 N16 106.1(14) . . . . ?
C61 N13 C77 C78 -4.9(13) . . . . ?
C61 N13 C60 N12 -114.3(14) . . . . ?
C33 C32 C29 C28 24.0(16) . . . . ?
C33 C32 C29 C30 -153.1(11) . . . . ?
C33 C32 C36 C35 1.7(19) . . . . ?
C91 N33 C97 N26 -83.3(11) 7_564 . . . ?
C91 N33 C97 C98 162.5(8) 7_564 . . . ?
C91 N33 C92 O32 16.8(16) 7_564 . . . ?
C91 N33 C92 N34 -163.7(9) 7_564 . . . ?
C91 N32 C90 O31 16.4(15) . . . . ?
C91 N32 C90 N31 -161.4(8) . . . . ?
C91 N32 C96 N27 -88.2(11) . . . . ?
C91 N32 C96 C95 161.3(8) . . . . ?
C59 N11 C58 N10 -109.5(14) . . . . ?
C59 N11 C75 C76 2.7(14) . . . . ?
C59 N11 C75 N18 114.2(14) . . . . ?
C59 N12 C60 N13 119.9(14) . . . . ?
C59 N12 C76 N17 -113.2(13) . . . . ?
C59 N12 C76 C75 -0.6(14) . . . . ?
C34 N4 C35 C36 2(2) . . . . ?
C77 N16 C63 N15 12.7(15) . . . . ?
C77 N16 C63 O25 -171.6(14) . . . . ?
C77 N16 C64 N17 -80.9(15) . . . . ?
C77 N13 C61 N14 -0.4(13) . . . . ?
C77 N13 C61 O21 177.1(11) . . . . ?
C77 N13 C60 N12 83.5(15) . . . . ?
C10 C11 C12 C13 -3.4(17) . . . . ?
C10 C11 C14 C18 -164.3(13) . . . . ?
C10 C11 C14 C15 19.1(17) . . . . ?
C39 C38 C43 C42 -1.5(17) . . . . ?
C63 N16 C77 N13 -123.8(14) . . . . ?
C63 N16 C77 C78 -12.6(14) . . . . ?
C63 N16 C64 N17 133.5(12) . . . . ?
C63 N15 C78 N14 109.8(15) . . . . ?
C63 N15 C78 C77 -0.4(14) . . . . ?
C36 C32 C29 C28 -159.4(12) . . . . ?
C36 C32 C29 C30 23.5(17) . . . . ?
C36 C32 C33 C34 -0.7(18) . . . . ?
C73 N20 C67 O23 -175.8(12) . . . . ?
C73 N20 C67 N19 3.5(15) . . . . ?
C73 N20 C68 N21 -78.1(17) . . . . ?
C73 C74 N19 C66 177.2(11) . . . . ?
C73 C74 N19 C67 4.6(14) . . . . ?
C73 C74 N10 C57 -2.8(14) . . . . ?
C73 C74 N10 C58 -164.4(11) . . . . ?
C69 N22 C71 C72 -6.0(13) . . . . ?
C69 N22 C71 N7 -117.8(13) . . . . ?
C69 N22 C70 N14 123.9(13) . . . 5_664 ?
C69 N21 C72 C71 -13.6(12) . . . . ?
C69 N21 C72 N8 100.3(15) . . . . ?
C69 N21 C68 N20 -95.8(15) . . . . ?
C78 N15 C63 N16 -7.3(15) . . . . ?
C78 N15 C63 O25 176.8(13) . . . . ?
C78 N14 C61 N13 6.2(13) . . . . ?
C78 N14 C61 O21 -171.2(11) . . . . ?
C60 N12 C59 N11 164.1(12) . . . . ?
C60 N12 C59 O20 -13(2) . . . . ?
C60 N12 C76 N17 84.4(15) . . . . ?
C60 N12 C76 C75 -163.0(12) . . . . ?
C60 N13 C61 N14 -164.0(10) . . . . ?
C60 N13 C61 O21 13.5(19) . . . . ?
C60 N13 C77 N16 -90.2(15) . . . . ?
C60 N13 C77 C78 158.9(10) . . . . ?
C48 C47 C46 C45 1.6(16) . . . . ?
C48 C47 C50 C51 135.4(11) . . . . ?
C48 C47 C50 C54 -47.9(15) . . . . ?
C18 C14 C15 C16 -1.3(18) . . . . ?
C64 N17 C65 O24 19(2) . . . . ?
C64 N17 C65 N18 -162.9(12) . . . . ?
C64 N17 C76 N12 -87.2(16) . . . . ?
C64 N17 C76 C75 159.7(12) . . . . ?
C64 N16 C77 N13 88.7(15) . . . . ?
C64 N16 C77 C78 -160.1(11) . . . . ?
C64 N16 C63 N15 161.0(11) . . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C17 N2 C16 C15 -1(2) . . . . ?
C58 N11 C59 N12 -175.1(10) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C75 C76 174.7(11) . . . . ?
C58 N11 C75 N18 -73.9(16) . . . . ?
C15 C14 C18 C17 2.4(19) . . . . ?
C75 N11 C59 N12 -3.2(14) . . . . ?
C75 N11 C59 O20 174.2(12) . . . . ?
C75 N11 C58 N10 79.4(14) . . . . ?
C74 C73 N9 C56 161.5(12) . . . . ?
C74 C73 N9 C57 4.7(14) . . . . ?
C72 N21 C69 O22 -174.2(11) . . . . ?
C72 N21 C69 N22 10.3(13) . . . . ?
C72 N21 C68 N20 86.2(15) . . . . ?
C72 C71 N7 C55 -7.4(13) . . . . ?
C72 C71 N7 C62 171.0(11) . . . . ?
C62 N15 C63 N16 -167.6(12) 5_664 . . . ?
C62 N15 C63 O25 17(2) 5_664 . . . ?
C62 N15 C78 N14 -89.6(15) 5_664 . . . ?
C62 N15 C78 C77 160.1(12) 5_664 . . . ?
C16 N2 C17 C18 2(2) . . . . ?
C67 N20 C73 C74 -0.7(13) . . . . ?
C67 N20 C73 N9 -114.4(13) . . . . ?
C67 N20 C68 N21 114.1(15) . . . . ?
C76 N12 C59 N11 2.3(14) . . . . ?
C76 N12 C59 O20 -175.3(12) . . . . ?
C76 N12 C60 N13 -80.2(17) . . . . ?
C76 N17 C65 O24 173.4(13) . . . . ?
C76 N17 C65 N18 -8.4(15) . . . . ?
C76 N17 C64 N16 81.8(17) . . . . ?
C76 C75 N18 C65 -3.4(14) . . . . ?
C76 C75 N18 C66 -165.1(11) . . . . ?
C70 N14 C61 N13 166.6(11) 5_664 . . . ?
C70 N14 C61 O21 -10.8(19) 5_664 . . . ?
C70 N14 C78 N15 81.5(16) 5_664 . . . ?
C70 N14 C78 C77 -167.8(12) 5_664 . . . ?
C70 N22 C71 C72 -160.8(12) . . . . ?
C70 N22 C71 N7 87.4(15) . . . . ?
C70 N22 C69 O22 -22.2(19) . . . . ?
C70 N22 C69 N21 153.1(11) . . . . ?
N19 C66 N18 C65 109.0(15) . . . . ?
N19 C66 N18 C75 -91.1(16) . . . . ?
N19 C74 N10 C57 -114.1(14) . . . . ?
N19 C74 N10 C58 84.3(16) . . . . ?
N9 C56 N8 C55 122.0(11) . . . . ?
N9 C56 N8 C72 -80.9(13) . . . . ?
N9 C57 N10 C58 167.8(11) . . . . ?
N9 C57 N10 C74 5.8(14) . . . . ?
N9 C73 C74 N19 118.9(11) . . . . ?
N9 C73 C74 N10 -1.1(13) . . . . ?
N8 C56 N9 C57 -115.4(12) . . . . ?
N8 C56 N9 C73 90.1(15) . . . . ?
N8 C55 N7 C71 0.6(13) . . . . ?
N8 C55 N7 C62 -177.8(11) . . . . ?
N7 C71 C72 N21 131.5(10) . . . . ?
N7 C71 C72 N8 10.7(12) . . . . ?
N7 C55 N8 C56 166.6(10) . . . . ?
N7 C55 N8 C72 6.9(13) . . . . ?
N10 C57 N9 C56 -163.7(11) . . . . ?
N10 C57 N9 C73 -6.6(14) . . . . ?
N10 C74 N19 C66 -71.6(17) . . . . ?
N10 C74 N19 C67 115.9(14) . . . . ?
N18 C66 N19 C74 80.3(17) . . . . ?
N18 C66 N19 C67 -107.8(15) . . . . ?
N18 C75 C76 N12 -121.7(10) . . . . ?
N18 C75 C76 N17 -1.7(13) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C5 C6 C7 C2 -1.8(15) . . . . ?
C5 C4 C3 C2 -0.1(16) . . . . ?
C68 N21 C69 O22 7.6(19) . . . . ?
C68 N21 C69 N22 -167.9(11) . . . . ?
C68 N21 C72 C71 164.6(11) . . . . ?
C68 N21 C72 N8 -81.4(17) . . . . ?
C68 N20 C73 C74 -169.6(12) . . . . ?
C68 N20 C73 N9 76.7(16) . . . . ?
C68 N20 C67 O23 -7(2) . . . . ?
C68 N20 C67 N19 172.5(12) . . . . ?
C95 N28 C86 N29 85.2(11) . . . . ?
C95 N28 C85 O29 172.9(9) . . . . ?
C95 N28 C85 N27 -5.3(10) . . . . ?
C95 N31 C89 N38 -85.7(11) . . . . ?
C95 N31 C90 O31 -176.2(10) . . . . ?
C95 N31 C90 N32 1.6(11) . . . . ?
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 -0.079 0.250 1106.1 245.4 ?
2 0.000 0.824 0.750 1106.1 245.6 ?
3 0.188 0.169 0.188 54.9 30.8 ?
4 0.188 0.831 0.688 54.9 27.1 ?
5 0.500 0.279 0.750 1106.1 245.6 ?
6 0.500 0.129 0.250 1106.1 245.4 ?
7 0.312 0.331 0.812 54.9 25.4 ?
8 0.312 0.669 0.312 54.9 29.1 ?
9 0.688 0.331 0.688 54.9 27.1 ?
10 0.688 0.669 0.188 54.9 30.8 ?
11 0.812 0.169 0.312 54.9 29.1 ?
12 0.812 0.831 0.812 54.9 25.4 ?
