#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569153.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_1569153
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 H182 N76 O66 U6'
_chemical_formula_weight         6182.42
_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                 126.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.132(3)
_cell_length_b                   17.1643(12)
_cell_length_c                   36.047(2)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.58
_cell_volume                     24806(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      300.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            127890
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.355
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7674.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             12072
_refine_diff_density_max         2.532
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.189
_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     1585
_refine_ls_number_reflns         28125
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0783P)²+451.8502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18419
_reflns_number_total             28125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_300K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569153
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C96(H96), C101(H101), C98(H98), C99(H99), C102(H102),
 C100(H100), C78(H78), C73(H73), C71(H71), C75(H75), C74(H74), C72(H72),
 C77(H77), C76(H76)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C44(H44A,H44B),
 C80(H80A,H80B), C91(H91A,H91B), C56(H56A,H56B), C82(H82A,H82B), C88(H88A,H88B),
  C84(H84A,H84B), C62(H62A,H62B), C26(H26A,H26B), C70(H70A,H70B), C60(H60A,
 H60B), C66(H66A,H66B), C64(H64A,H64B), C58(H58A,H58B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C28(H28), C3(H3), C21(H21), C25(H25), C7(H7), C43(H43), C27(H27),
 C42(H42), C52(H52), C46(H46), C13(H13), C49(H49), C33(H33), C4(H4), C54(H54),
 C12(H12), C53(H53), C45(H45), C31(H31), C51(H51), C36(H36), C30(H30), C48(H48),
  C9(H9), C35(H35), C24(H24), C39(H39), C10(H10), C17(H17), C34(H34), C40(H40),
 C15(H15), C18(H18), C16(H16), C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.16987(2) 0.13818(2) 0.65666(2) 0.02807(9) Uani 1 1 d . . . . .
U2 U 1.15675(2) -0.06689(2) 0.70813(2) 0.02904(9) Uani 1 1 d . . . . .
U3 U 1.09099(2) 0.08085(2) 0.63789(2) 0.04413(12) Uani 1 1 d . . . . .
O21 O 1.1094(2) 0.6760(6) 0.6127(4) 0.077(3) Uani 1 1 d . . . . .
O8 O 1.11268(16) 0.1646(4) 0.6121(3) 0.0396(17) Uani 1 1 d . . . . .
O7 O 1.14362(15) 0.0425(4) 0.6668(3) 0.0383(16) Uani 1 1 d . . . . .
O13 O 1.20676(17) -0.0630(4) 0.7163(3) 0.0418(17) Uani 1 1 d . . . . .
O12 O 1.21800(16) 0.0610(4) 0.7175(2) 0.0381(16) Uani 1 1 d . . . . .
O10 O 1.15877(17) 0.2529(4) 0.6114(2) 0.0405(17) Uani 1 1 d . . . . .
O14 O 1.18700(17) -0.1842(4) 0.7584(3) 0.0397(16) Uani 1 1 d . . . . .
O1 O 1.16796(18) 0.0843(4) 0.6129(2) 0.0407(16) Uani 1 1 d . . . . .
O15 O 1.14070(18) -0.1500(4) 0.7479(3) 0.0436(17) Uani 1 1 d . . . . .
O3 O 1.13931(18) -0.1294(4) 0.6593(2) 0.0461(18) Uani 1 1 d . . . . .
O16 O 1.22342(17) 0.1964(5) 0.6819(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 1.231643 0.170535 0.670579 0.083 Uiso 1 1 d R U . . .
H16B H 1.237883 0.190935 0.711399 0.083 Uiso 1 1 d R U . . .
O4 O 1.1766(2) -0.0113(4) 0.7586(3) 0.0470(18) Uani 1 1 d . . . . .
O2 O 1.17438(19) 0.1948(4) 0.7015(2) 0.0413(17) Uani 1 1 d . . . . .
O18 O 1.04881(18) 0.1852(4) 0.5950(3) 0.058(2) Uani 1 1 d . . . . .
O9 O 1.10341(18) -0.0330(4) 0.6816(3) 0.056(2) Uani 1 1 d . . . . .
O29 O 1.19980(18) 0.6492(4) 0.6037(3) 0.0457(18) Uani 1 1 d . . . . .
O6 O 1.10599(19) 0.1382(5) 0.6880(3) 0.054(2) Uani 1 1 d . . . . .
O5 O 1.0724(2) 0.0261(4) 0.5862(3) 0.066(3) Uani 1 1 d . . . . .
N33 N 1.1673(2) 0.7731(5) 0.2999(3) 0.0356(18) Uani 1 1 d . . . . .
O11 O 1.1148(2) 0.2193(5) 0.5414(3) 0.068(3) Uani 1 1 d . . . . .
N38 N 1.2001(2) 0.9630(5) 0.5842(3) 0.0366(19) Uani 1 1 d . . . . .
N28 N 1.2077(2) 0.7789(4) 0.6259(3) 0.0347(18) Uani 1 1 d . . . . .
N35 N 1.1146(2) 0.8981(5) 0.3492(3) 0.044(2) Uani 1 1 d . . . . .
O26 O 1.2240(2) 1.0454(5) 0.5609(3) 0.052(2) Uani 1 1 d . . . . .
N34 N 1.1334(2) 0.8435(5) 0.3064(3) 0.043(2) Uani 1 1 d . . . . .
N25 N 1.1738(2) 0.9493(5) 0.3373(3) 0.041(2) Uani 1 1 d . . . . .
O28 O 1.22933(19) 0.9801(5) 0.3797(3) 0.053(2) Uani 1 1 d . . . . .
N26 N 1.2057(2) 0.8811(5) 0.3263(3) 0.0369(19) Uani 1 1 d . . . . .
O32 O 1.1326(2) 0.7084(5) 0.3115(3) 0.061(2) Uani 1 1 d . . . . .
O22 O 0.9184(2) 0.3378(6) 0.5160(4) 0.079(3) Uani 1 1 d . . . . .
C19 C 1.22866(19) -0.0074(5) 0.7281(3) 0.0200(16) Uani 1 1 d . U . . .
C1 C 1.1369(3) 0.2671(6) 0.5686(4) 0.043(2) Uani 1 1 d . . . . .
N31 N 1.2446(2) 0.8898(5) 0.6501(3) 0.0361(19) Uani 1 1 d . . . . .
N3 N 1.38726(19) -0.0907(5) 0.8674(3) 0.0383(19) Uani 1 1 d . . . . .
N37 N 1.1682(2) 1.0111(5) 0.5134(3) 0.0398(19) Uani 1 1 d . . . . .
N2 N 1.2762(4) 0.7140(9) 0.4528(6) 0.091(5) Uani 1 1 d . . . . .
N29 N 1.1622(2) 0.8527(5) 0.5600(3) 0.039(2) Uani 1 1 d . . . . .
N19 N 0.9952(3) 0.4601(7) 0.6768(4) 0.062(3) Uani 1 1 d . . . . .
N1 N 1.1619(2) 0.5891(5) 0.4930(3) 0.041(2) Uani 1 1 d . . . . .
N10 N 1.0514(2) 0.4209(7) 0.7059(4) 0.056(3) Uani 1 1 d . . . . .
N20 N 0.9751(3) 0.3465(7) 0.6408(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.9547(2) 0.2567(7) 0.5773(5) 0.067(3) Uani 1 1 d . . . . .
O23 O 0.9395(2) 0.4529(6) 0.6123(3) 0.070(3) Uani 1 1 d . . . . .
O30 O 1.1326(2) 0.7659(5) 0.4997(3) 0.059(2) Uani 1 1 d . . . . .
N32 N 1.2884(2) 0.8090(4) 0.6852(3) 0.0355(18) Uani 1 1 d . . . . .
N22 N 0.9403(2) 0.2254(6) 0.5079(4) 0.065(3) Uani 1 1 d . . . . .
N27 N 1.2505(2) 0.6983(4) 0.6639(3) 0.0354(18) Uani 1 1 d . . . . .
N7 N 0.9931(2) 0.1592(6) 0.5412(4) 0.057(3) Uani 1 1 d . . . . .
N14 N 1.0727(2) 0.7754(6) 0.5675(4) 0.063(3) Uani 1 1 d . . . . .
N8 N 1.0104(2) 0.2103(6) 0.6085(4) 0.056(3) Uani 1 1 d . . . . .
O31 O 1.2916(2) 0.9268(4) 0.6577(3) 0.054(2) Uani 1 1 d . . . . .
N6 N 1.2290(3) -0.2568(7) 1.1169(4) 0.058(3) Uani 1 1 d . . . . .
N5 N 1.1823(3) -0.4369(5) 0.9122(3) 0.047(2) Uani 1 1 d . . . . .
N24 N 1.1518(2) 1.0086(5) 0.3746(3) 0.043(2) Uani 1 1 d . . . . .
O33 O 1.1040(2) 0.7905(5) 0.3777(3) 0.063(2) Uani 1 1 d . . . . .
N23 N 1.1505(2) 1.0254(5) 0.4348(3) 0.044(2) Uani 1 1 d . . . . .
N30 N 1.1322(2) 0.8976(6) 0.4884(3) 0.048(2) Uani 1 1 d . . . . .
O19 O 1.0811(2) 0.3496(5) 0.6875(3) 0.062(2) Uani 1 1 d . . . . .
O25 O 0.9696(2) 0.7992(6) 0.5228(4) 0.087(3) Uani 1 1 d . . . . .
C97 C 1.1724(2) 0.8524(5) 0.2910(3) 0.032(2) Uani 1 1 d . . . . .
H97 H 1.166291 0.858088 0.259784 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1387(3) 0.4945(5) 0.5215(4) 0.038(2) Uani 1 1 d . . . . .
C95 C 1.2343(3) 0.8251(5) 0.6644(3) 0.035(2) Uani 1 1 d . . . . .
H95 H 1.228528 0.842414 0.684658 0.042 Uiso 1 1 calc R U . . .
C96 C 1.2643(2) 0.7705(6) 0.6899(3) 0.035(2) Uani 1 1 d . . . . .
H96 H 1.273297 0.763810 0.722528 0.042 Uiso 1 1 calc R U . . .
O20 O 1.1103(2) 0.5509(6) 0.7013(3) 0.067(2) Uani 1 1 d . . . . .
O27 O 1.1968(2) 1.0670(5) 0.4410(3) 0.063(2) Uani 1 1 d . . . . .
C37 C 1.1652(2) -0.1961(5) 0.7649(3) 0.033(2) Uani 1 1 d . . . . .
C29 C 1.4376(2) -0.0630(6) 0.9593(4) 0.042(2) Uani 1 1 d . . . . .
N9 N 1.0313(2) 0.3075(6) 0.6698(4) 0.061(3) Uani 1 1 d . . . . .
N4 N 1.5243(3) -0.0089(9) 1.0964(4) 0.074(4) Uani 1 1 d . . . . .
N36 N 1.1143(2) 0.9139(6) 0.4101(3) 0.049(2) Uani 1 1 d . . . . .
N13 N 1.0789(2) 0.7406(6) 0.6312(4) 0.067(3) Uani 1 1 d . . . . .
C79 C 1.1998(3) 1.0101(6) 0.5530(4) 0.038(2) Uani 1 1 d . . . . .
C2 C 1.1376(3) 0.3451(5) 0.5519(3) 0.036(2) Uani 1 1 d . . . . .
C22 C 1.3071(2) -0.1201(6) 0.8006(3) 0.038(2) Uani 1 1 d . . . . .
H22 H 1.315128 -0.165432 0.818229 0.045 Uiso 1 1 calc R U . . .
O24 O 0.9658(2) 0.6476(6) 0.6093(4) 0.076(3) Uani 1 1 d . . . . .
O17 O 1.0377(3) 0.0421(6) 0.6326(4) 0.085(3) Uani 1 1 d . U . . .
H17A H 1.025581 0.082208 0.625814 0.127 Uiso 1 1 d R U . . .
H17B H 1.043561 0.028548 0.659204 0.127 Uiso 1 1 d R U . . .
C89 C 1.2272(3) 0.9639(6) 0.6329(4) 0.045(3) Uani 1 1 d . . . . .
H89A H 1.218517 0.977366 0.649997 0.054 Uiso 1 1 calc R U . . .
H89B H 1.242916 1.003994 0.638873 0.054 Uiso 1 1 calc R U . . .
C86 C 1.1721(2) 0.7992(7) 0.5977(4) 0.044(3) Uani 1 1 d . . . . .
H86A H 1.158982 0.751964 0.584723 0.052 Uiso 1 1 calc R U . . .
H86B H 1.167281 0.822819 0.617481 0.052 Uiso 1 1 calc R U . . .
C32 C 1.4665(3) -0.0467(7) 1.0074(4) 0.043(2) Uani 1 1 d . . . . .
C28 C 1.4323(3) -0.1384(7) 0.9410(4) 0.051(3) Uani 1 1 d . . . . .
H28 H 1.445841 -0.179469 0.959877 0.062 Uiso 1 1 calc R U . . .
C90 C 1.2764(3) 0.8804(6) 0.6634(4) 0.039(2) Uani 1 1 d . . . . .
C93 C 1.1058(3) 0.8620(7) 0.3066(4) 0.049(3) Uani 1 1 d . . . . .
H93A H 1.093473 0.814468 0.301371 0.058 Uiso 1 1 calc R U . . .
H93B H 1.091024 0.896832 0.280909 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1131(3) 0.3697(6) 0.5062(4) 0.046(3) Uani 1 1 d . . . . .
H3 H 1.096175 0.335129 0.485775 0.055 Uiso 1 1 calc R U . . .
C85 C 1.2180(2) 0.7044(5) 0.6286(3) 0.033(2) Uani 1 1 d . . . . .
C101 C 1.1673(3) 0.9354(6) 0.5668(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 1.160195 0.955852 0.585030 0.046 Uiso 1 1 calc R U . . .
C98 C 1.1499(3) 0.9005(6) 0.2973(4) 0.038(2) Uani 1 1 d . . . . .
H98 H 1.134007 0.931797 0.269769 0.045 Uiso 1 1 calc R U . . .
C81 C 1.1698(3) 1.0366(6) 0.4198(4) 0.046(3) Uani 1 1 d . . . . .
C21 C 1.2747(2) -0.0982(5) 0.7794(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 1.260732 -0.129307 0.782027 0.040 Uiso 1 1 calc R U . . .
C25 C 1.2836(2) 0.0164(6) 0.7504(4) 0.040(2) Uani 1 1 d . . . . .
H25 H 1.276149 0.063850 0.734848 0.047 Uiso 1 1 calc R U . . .
C38 C 1.1666(3) -0.2670(6) 0.7913(3) 0.038(2) Uani 1 1 d . . . . .
C7 C 1.1619(3) 0.3965(6) 0.5808(3) 0.036(2) Uani 1 1 d . . . . .
H7 H 1.178535 0.381109 0.611157 0.043 Uiso 1 1 calc R U . . .
C50 C 1.2138(3) -0.3263(6) 1.0374(4) 0.045(3) Uani 1 1 d . . . . .
C99 C 1.1193(3) 0.9808(6) 0.3574(4) 0.041(2) Uani 1 1 d . . . . .
H99 H 1.101716 1.010419 0.330212 0.049 Uiso 1 1 calc R U . . .
C87 C 1.1430(3) 0.8310(6) 0.5153(4) 0.038(2) Uani 1 1 d . . . . .
C20 C 1.2625(2) -0.0290(5) 0.7537(3) 0.031(2) Uani 1 1 d . . . . .
C83 C 1.2046(3) 0.9417(6) 0.3504(4) 0.040(2) Uani 1 1 d . . . . .
C43 C 1.1907(3) -0.3221(6) 0.8059(4) 0.045(3) Uani 1 1 d . . . . .
H43 H 1.206429 -0.315917 0.800336 0.054 Uiso 1 1 calc R U . . .
C27 C 1.4069(3) -0.1508(6) 0.8949(4) 0.047(3) Uani 1 1 d . . . . .
H27 H 1.403104 -0.200580 0.882463 0.057 Uiso 1 1 calc R U . . .
C42 C 1.1913(3) -0.3874(6) 0.8290(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 1.207672 -0.425051 0.838951 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1378(3) 0.5766(5) 0.5044(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 1.115431 0.587267 0.476902 0.050 Uiso 1 1 calc R U . . .
H8B H 1.142829 0.613715 0.528057 0.050 Uiso 1 1 calc R U . . .
C52 C 1.2054(4) -0.2299(8) 1.0756(5) 0.062(3) Uani 1 1 d . . . . .
H52 H 1.194516 -0.185048 1.074448 0.074 Uiso 1 1 calc R U . . .
C46 C 1.1695(3) -0.3804(7) 0.9583(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 1.153509 -0.365769 0.962294 0.058 Uiso 1 1 calc R U . . .
C23 C 1.3280(2) -0.0753(6) 0.7960(3) 0.033(2) Uani 1 1 d . . . . .
C47 C 1.2027(3) -0.3652(6) 0.9934(4) 0.043(2) Uani 1 1 d . . . . .
C13 C 1.1933(3) 0.5712(6) 0.5223(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 1.200841 0.545673 0.549793 0.055 Uiso 1 1 calc R U . . .
C11 C 1.2050(3) 0.6260(6) 0.4715(4) 0.046(3) Uani 1 1 d . . . . .
C63 C 0.9997(3) 0.8038(8) 0.5476(5) 0.062(4) Uani 1 1 d . . . . .
C49 C 1.2144(3) -0.4247(6) 0.9449(5) 0.050(3) Uani 1 1 d . . . . .
H49 H 1.229642 -0.439895 0.939559 0.060 Uiso 1 1 calc R U . . .
C102 C 1.1455(3) 0.9687(6) 0.5164(4) 0.041(2) Uani 1 1 d . . . . .
H102 H 1.127596 1.002049 0.510885 0.049 Uiso 1 1 calc R U . . .
C33 C 1.4957(3) -0.0921(7) 1.0295(4) 0.055(3) Uani 1 1 d . . . . .
H33 H 1.496626 -0.135143 1.014615 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1130(3) 0.4416(6) 0.4903(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 1.096416 0.455833 0.459748 0.051 Uiso 1 1 calc R U . . .
C54 C 1.2390(3) -0.3542(8) 1.0799(4) 0.056(3) Uani 1 1 d . . . . .
H54 H 1.251165 -0.397285 1.082190 0.067 Uiso 1 1 calc R U . . .
C12 C 1.2155(3) 0.5898(6) 0.5128(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 1.238013 0.577948 0.534571 0.051 Uiso 1 1 calc R U . . .
C100 C 1.1184(3) 0.9928(7) 0.3992(4) 0.048(3) Uani 1 1 d . . . . .
H100 H 1.100118 1.027043 0.391499 0.058 Uiso 1 1 calc R U . . .
C94 C 1.1104(3) 0.8593(7) 0.3787(4) 0.051(3) Uani 1 1 d . . . . .
C53 C 1.2465(3) -0.3192(8) 1.1189(5) 0.062(3) Uani 1 1 d . . . . .
H53 H 1.264073 -0.338497 1.147708 0.074 Uiso 1 1 calc R U . . .
C92 C 1.1434(3) 0.7687(6) 0.3062(4) 0.042(2) Uani 1 1 d . . . . .
C44 C 1.1702(3) -0.4660(6) 0.8652(4) 0.051(3) Uani 1 1 d . . . . .
H44A H 1.148372 -0.489679 0.849547 0.061 Uiso 1 1 calc R U . . .
H44B H 1.185472 -0.504811 0.868204 0.061 Uiso 1 1 calc R U . . .
C80 C 1.1587(3) 1.0629(6) 0.4758(4) 0.047(3) Uani 1 1 d . . . . .
H80A H 1.139628 1.093289 0.467866 0.056 Uiso 1 1 calc R U . . .
H80B H 1.176929 1.098841 0.486533 0.056 Uiso 1 1 calc R U . . .
C45 C 1.1595(3) -0.4161(7) 0.9182(4) 0.050(3) Uani 1 1 d . . . . .
H45 H 1.137046 -0.425947 0.895135 0.060 Uiso 1 1 calc R U . . .
C31 C 1.3911(3) -0.0191(6) 0.8850(4) 0.051(3) Uani 1 1 d . . . . .
H31 H 1.377032 0.021231 0.866059 0.061 Uiso 1 1 calc R U . . .
C91 C 1.1764(2) 0.7063(6) 0.2847(4) 0.039(2) Uani 1 1 d . . . . .
H91A H 1.164585 0.660603 0.283641 0.047 Uiso 1 1 calc R U . . .
H91B H 1.169531 0.715801 0.253546 0.047 Uiso 1 1 calc R U . . .
C41 C 1.1684(3) -0.3974(6) 0.8376(4) 0.050(3) Uani 1 1 d . . . . .
C55 C 1.0203(3) 0.1846(6) 0.5828(5) 0.054(3) Uani 1 1 d . . . . .
C51 C 1.1954(3) -0.2604(7) 1.0350(5) 0.057(3) Uani 1 1 d . . . . .
H51 H 1.177459 -0.240048 1.006883 0.068 Uiso 1 1 calc R U . . .
C36 C 1.4672(3) 0.0172(9) 1.0307(4) 0.069(4) Uani 1 1 d . . . . .
H36 H 1.448565 0.048922 1.017695 0.083 Uiso 1 1 calc R U . . .
C56 C 1.0338(3) 0.2286(7) 0.6586(5) 0.062(4) Uani 1 1 d . . . . .
H56A H 1.029511 0.193321 0.675521 0.074 Uiso 1 1 calc R U . . .
H56B H 1.056384 0.219430 0.668977 0.074 Uiso 1 1 calc R U . . .
C82 C 1.1622(3) 1.0212(6) 0.3458(4) 0.048(3) Uani 1 1 d . . . . .
H82A H 1.180134 1.059155 0.360448 0.058 Uiso 1 1 calc R U . . .
H82B H 1.143721 1.042550 0.316301 0.058 Uiso 1 1 calc R U . . .
C61 C 1.0893(3) 0.7248(7) 0.6040(5) 0.059(3) Uani 1 1 d . . . . .
C65 C 0.9954(4) 0.6452(9) 0.6407(5) 0.064(4) Uani 1 1 d . . . . .
C88 C 1.1047(3) 0.8967(8) 0.4400(4) 0.048(3) Uani 1 1 d . . . . .
H88A H 1.088315 0.934688 0.434323 0.058 Uiso 1 1 calc R U . . .
H88B H 1.094257 0.845767 0.432007 0.058 Uiso 1 1 calc R U . . .
C78 C 1.0537(3) 0.8326(7) 0.5721(5) 0.068(4) Uani 1 1 d . . . . .
H78 H 1.063172 0.884996 0.577713 0.081 Uiso 1 1 calc R U . . .
C30 C 1.4156(3) -0.0062(7) 0.9309(4) 0.051(3) Uani 1 1 d . . . . .
H30 H 1.417507 0.042903 0.943204 0.061 Uiso 1 1 calc R U . . .
C84 C 1.2685(3) 0.6253(6) 0.6805(4) 0.040(2) Uani 1 1 d . . . . .
H84A H 1.252763 0.582710 0.664446 0.048 Uiso 1 1 calc R U . . .
H84B H 1.278664 0.620183 0.713322 0.048 Uiso 1 1 calc R U . . .
C48 C 1.2259(3) -0.3910(7) 0.9859(4) 0.051(3) Uani 1 1 d . . . . .
H48 H 1.248655 -0.384867 1.008831 0.061 Uiso 1 1 calc R U . . .
C59 C 1.0878(3) 0.5828(8) 0.7003(4) 0.054(3) Uani 1 1 d . . . . .
C62 C 0.9957(3) 0.1234(8) 0.5072(6) 0.082(5) Uani 1 1 d . . . . .
H62A H 1.019016 0.113828 0.521386 0.098 Uiso 1 1 calc R U . . .
H62B H 0.984471 0.073260 0.498587 0.098 Uiso 1 1 calc R U . . .
C9 C 1.1501(3) 0.6212(8) 0.4523(5) 0.061(4) Uani 1 1 d . . . . .
H9 H 1.127330 0.630820 0.431133 0.073 Uiso 1 1 calc R U . . .
C14 C 1.2288(4) 0.6531(7) 0.4629(5) 0.057(3) Uani 1 1 d . . . . .
C26 C 1.3632(3) -0.1045(7) 0.8165(4) 0.046(3) Uani 1 1 d . . . . .
H26A H 1.362284 -0.159919 0.810548 0.055 Uiso 1 1 calc R U . . .
H26B H 1.371243 -0.078462 0.801083 0.055 Uiso 1 1 calc R U . . .
C35 C 1.4969(3) 0.0339(9) 1.0749(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 1.497297 0.078339 1.089976 0.083 Uiso 1 1 calc R U . . .
C24 C 1.3159(3) -0.0075(7) 0.7700(4) 0.049(3) Uani 1 1 d . . . . .
H24 H 1.329483 0.021852 0.765785 0.059 Uiso 1 1 calc R U . . .
C39 C 1.1432(3) -0.2773(8) 0.7986(4) 0.059(4) Uani 1 1 d . . . . .
H39 H 1.126534 -0.240239 0.787996 0.071 Uiso 1 1 calc R U . . .
C67 C 0.9671(4) 0.4206(9) 0.6406(5) 0.060(3) Uani 1 1 d . . . . .
C73 C 1.0087(3) 0.3281(8) 0.6799(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 1.008767 0.288739 0.699614 0.074 Uiso 1 1 calc R U . . .
C71 C 0.9632(3) 0.1650(8) 0.5387(5) 0.066(4) Uani 1 1 d . . . . .
H71 H 0.951911 0.114514 0.531125 0.079 Uiso 1 1 calc R U . . .
C10 C 1.1711(3) 0.6406(8) 0.4408(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 1.162391 0.663669 0.412237 0.079 Uiso 1 1 calc R U . . .
C57 C 1.0574(3) 0.3591(7) 0.6873(4) 0.052(3) Uani 1 1 d . . . . .
C75 C 1.0469(3) 0.6087(8) 0.7108(5) 0.062(3) Uani 1 1 d . . . . .
H75 H 1.052387 0.620429 0.741337 0.075 Uiso 1 1 calc R U . . .
C74 C 1.0222(3) 0.4057(9) 0.7055(5) 0.060(3) Uani 1 1 d . . . . .
H74 H 1.028484 0.402720 0.736959 0.072 Uiso 1 1 calc R U . . .
C70 C 1.0845(3) 0.7857(9) 0.5409(6) 0.080(5) Uani 1 1 d . . . . .
H70A H 1.102614 0.749302 0.551771 0.096 Uiso 1 1 calc R U . . .
H70B H 1.093532 0.837918 0.546187 0.096 Uiso 1 1 calc R U . . .
N15 N 1.0184(3) 0.8311(6) 0.5344(4) 0.070(3) Uani 1 1 d . . . . .
N16 N 1.0216(3) 0.7793(6) 0.5932(4) 0.061(3) Uani 1 1 d . . . . .
N17 N 1.0193(3) 0.6944(7) 0.6454(4) 0.074(3) Uani 1 1 d . . . . .
N18 N 1.0117(3) 0.5927(7) 0.6765(4) 0.066(3) Uani 1 1 d . . . . .
N11 N 1.0706(2) 0.5526(7) 0.7139(4) 0.060(3) Uani 1 1 d . . . . .
N12 N 1.0773(2) 0.6566(7) 0.6836(4) 0.066(3) Uani 1 1 d . . . . .
C69 C 0.9366(3) 0.2794(9) 0.5325(6) 0.068(4) Uani 1 1 d . . . . .
C17 C 1.2821(5) 0.6566(9) 0.4800(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 1.303163 0.634153 0.496208 0.114 Uiso 1 1 calc R U . . .
C34 C 1.5230(3) -0.0714(10) 1.0737(5) 0.074(4) Uani 1 1 d . . . . .
H34 H 1.541732 -0.103422 1.088421 0.088 Uiso 1 1 calc R U . . .
C40 C 1.1440(4) -0.3418(9) 0.8213(5) 0.069(4) Uani 1 1 d . . . . .
H40 H 1.127780 -0.348300 0.825887 0.082 Uiso 1 1 calc R U . . .
C15 C 1.2199(4) 0.7115(8) 0.4305(5) 0.065(4) Uani 1 1 d . . . . .
H15 H 1.198533 0.732755 0.411884 0.078 Uiso 1 1 calc R U . . .
C60 C 1.0960(3) 0.7124(9) 0.6774(6) 0.084(5) Uani 1 1 d . . . . .
H60A H 1.101715 0.756367 0.697852 0.100 Uiso 1 1 calc R U . . .
H60B H 1.116708 0.688271 0.686780 0.100 Uiso 1 1 calc R U . . .
C72 C 0.9753(3) 0.1913(8) 0.5855(6) 0.071(4) Uani 1 1 d . . . . .
H72 H 0.972963 0.149917 0.602119 0.086 Uiso 1 1 calc R U . . .
C77 C 1.0550(3) 0.8026(7) 0.6129(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 1.062447 0.843592 0.636082 0.079 Uiso 1 1 calc R U . . .
C66 C 0.9948(4) 0.5421(9) 0.6874(6) 0.078(4) Uani 1 1 d . . . . .
H66A H 0.971762 0.559084 0.670369 0.093 Uiso 1 1 calc R U . . .
H66B H 1.004947 0.546947 0.720236 0.093 Uiso 1 1 calc R U . . .
C76 C 1.0523(3) 0.6807(9) 0.6894(5) 0.067(4) Uani 1 1 d . . . . .
H76 H 1.059853 0.726230 0.709805 0.080 Uiso 1 1 calc R U . . .
C64 C 1.0088(4) 0.7697(9) 0.6203(6) 0.082(5) Uani 1 1 d . . . . .
H64A H 0.984586 0.772368 0.599726 0.098 Uiso 1 1 calc R U . . .
H64B H 1.016853 0.812048 0.642485 0.098 Uiso 1 1 calc R U . . .
C58 C 1.0767(3) 0.4756(9) 0.7347(4) 0.068(4) Uani 1 1 d . . . . .
H58A H 1.097668 0.456001 0.742739 0.081 Uiso 1 1 calc R U . . .
H58B H 1.078876 0.480676 0.763279 0.081 Uiso 1 1 calc R U . . .
C18 C 1.2600(5) 0.6251(10) 0.4873(7) 0.086(5) Uani 1 1 d . . . . .
H18 H 1.266718 0.585289 0.508794 0.103 Uiso 1 1 calc R U . . .
C16 C 1.2458(5) 0.7358(10) 0.4281(6) 0.090(6) Uani 1 1 d . . . . .
H16 H 1.239808 0.772781 0.405467 0.108 Uiso 1 1 calc R U . . .
C68 C 0.9515(4) 0.2910(9) 0.6112(6) 0.081(5) Uani 1 1 d . . . . .
H68A H 0.929632 0.314929 0.594679 0.097 Uiso 1 1 calc R U . . .
H68B H 0.952292 0.249403 0.630035 0.097 Uiso 1 1 calc R U . . .
C6 C 1.1632(3) 0.4721(6) 0.5671(4) 0.044(3) Uani 1 1 d . . . . .
H6 H 1.179981 0.506428 0.588089 0.053 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 U1 U3 36.52(16) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O10 71.7(2) . . ?
O8 U1 O16 141.9(2) . . ?
O7 U1 U3 35.06(16) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 141.6(2) . . ?
O7 U1 O16 147.3(2) . . ?
O12 U1 U3 112.74(16) . . ?
O12 U1 O16 67.7(2) . . ?
O10 U1 U3 107.82(17) . . ?
O10 U1 O12 138.8(2) . . ?
O10 U1 O16 71.1(2) . . ?
O1 U1 U3 102.4(2) . . ?
O1 U1 O8 95.8(3) . . ?
O1 U1 O7 92.2(3) . . ?
O1 U1 O12 90.7(3) . . ?
O1 U1 O10 87.5(3) . . ?
O1 U1 O16 90.3(3) . . ?
O1 U1 O2 176.1(3) . . ?
O16 U1 U3 167.2(2) . . ?
O2 U1 U3 81.4(2) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O12 87.8(3) . . ?
O2 U1 O10 91.2(3) . . ?
O2 U1 O16 85.8(3) . . ?
O7 U2 U3 35.27(16) . . ?
O7 U2 O13 85.7(2) . . ?
O7 U2 O14 163.8(2) . . ?
O7 U2 O15 143.3(2) . . ?
O7 U2 O9 73.0(2) . . ?
O7 U2 C37 169.0(3) . . ?
O13 U2 U3 120.87(18) . . ?
O13 U2 O14 78.2(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 104.1(3) . . ?
O14 U2 U3 160.93(15) . . ?
O14 U2 C37 26.1(2) . . ?
O15 U2 U3 109.00(16) . . ?
O15 U2 O14 52.2(2) . . ?
O15 U2 C37 26.1(2) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.3(3) . . ?
O3 U2 O13 89.7(3) . . ?
O3 U2 O14 87.4(3) . . ?
O3 U2 O15 95.0(3) . . ?
O3 U2 O9 89.0(3) . . ?
O3 U2 C37 90.8(3) . . ?
O4 U2 U3 93.1(2) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O13 87.6(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O15 83.7(3) . . ?
O4 U2 O3 175.2(3) . . ?
O4 U2 O9 95.0(4) . . ?
O4 U2 C37 86.0(3) . . ?
O9 U2 U3 37.72(18) . . ?
O9 U2 O13 158.5(3) . . ?
O9 U2 O14 123.2(2) . . ?
O9 U2 O15 71.8(2) . . ?
O9 U2 C37 97.4(3) . . ?
C37 U2 U3 134.96(18) . . ?
U2 U3 U1 69.134(10) . . ?
O8 U3 U1 37.10(15) . . ?
O8 U3 U2 105.12(15) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O9 142.1(2) . . ?
O8 U3 O17 145.7(3) . . ?
O7 U3 U1 34.91(15) . . ?
O7 U3 U2 34.58(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O18 144.6(2) . . ?
O7 U3 O9 71.6(2) . . ?
O7 U3 O17 143.4(3) . . ?
O18 U3 U1 109.75(17) . . ?
O18 U3 U2 176.5(2) . . ?
O18 U3 O17 71.9(3) . . ?
O9 U3 U1 105.85(17) . . ?
O9 U3 U2 37.02(17) . . ?
O9 U3 O18 143.5(2) . . ?
O9 U3 O17 71.9(3) . . ?
O6 U3 U1 85.0(3) . . ?
O6 U3 U2 91.4(2) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O18 85.1(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O17 90.3(4) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.7(3) . . ?
O5 U3 O8 89.1(3) . . ?
O5 U3 O7 93.6(4) . . ?
O5 U3 O18 90.8(3) . . ?
O5 U3 O9 91.4(3) . . ?
O5 U3 O6 174.8(4) . . ?
O5 U3 O17 85.3(4) . . ?
O17 U3 U1 174.9(2) . . ?
O17 U3 U2 108.9(2) . . ?
U3 O8 U1 106.4(3) . . ?
U1 O7 U3 110.0(3) . . ?
U2 O7 U1 138.4(3) . . ?
U2 O7 U3 110.2(3) . . ?
C19 O13 U2 132.9(5) . . ?
C19 O12 U1 142.1(6) . . ?
C1 O10 U1 131.4(6) . . ?
C37 O14 U2 92.7(5) . . ?
C37 O15 U2 94.8(6) . . ?
U1 O16 H16A 110.0 . . ?
U1 O16 H16B 109.6 . . ?
H16A O16 H16B 104.1 . . ?
C55 O18 U3 126.6(7) . . ?
U2 O9 U3 105.3(3) . . ?
C97 N33 C91 121.3(8) . . ?
C92 N33 C97 112.2(8) . . ?
C92 N33 C91 122.0(8) . . ?
C79 N38 C89 122.0(9) . . ?
C79 N38 C101 112.8(8) . . ?
C89 N38 C101 121.9(8) . . ?
C95 N28 C86 124.7(8) . . ?
C85 N28 C95 110.5(8) . . ?
C85 N28 C86 121.7(8) . . ?
C99 N35 C93 122.9(9) . . ?
C94 N35 C93 121.2(9) . . ?
C94 N35 C99 113.8(9) . . ?
C93 N34 C98 122.9(9) . . ?
C92 N34 C93 124.3(9) . . ?
C92 N34 C98 111.8(8) . . ?
C98 N25 C82 119.6(9) . . ?
C83 N25 C98 112.5(9) . . ?
C83 N25 C82 122.0(9) . . ?
C97 N26 C84 120.1(8) . 7_766 ?
C83 N26 C97 110.3(8) . . ?
C83 N26 C84 122.6(8) . 7_766 ?
O13 C19 C20 117.5(7) . . ?
O12 C19 O13 117.5(7) . . ?
O12 C19 C20 125.0(8) . . ?
O10 C1 C2 117.0(10) . . ?
O11 C1 O10 122.9(9) . . ?
O11 C1 C2 120.0(10) . . ?
C95 N31 C89 124.8(8) . . ?
C90 N31 C95 111.9(8) . . ?
C90 N31 C89 122.0(8) . . ?
C27 N3 C26 118.3(9) . . ?
C31 N3 C27 121.0(9) . . ?
C31 N3 C26 120.6(9) . . ?
C79 N37 C102 113.7(9) . . ?
C79 N37 C80 120.9(9) . . ?
C102 N37 C80 124.5(9) . . ?
C16 N2 C17 112.8(13) . . ?
C101 N29 C86 122.6(9) . . ?
C87 N29 C86 122.8(9) . . ?
C87 N29 C101 113.9(9) . . ?
C67 N19 C74 110.0(12) . . ?
C67 N19 C66 123.3(11) . . ?
C74 N19 C66 126.0(13) . . ?
C13 N1 C8 121.5(9) . . ?
C13 N1 C9 120.9(10) . . ?
C9 N1 C8 117.6(9) . . ?
C57 N10 C74 111.2(11) . . ?
C57 N10 C58 120.7(11) . . ?
C58 N10 C74 124.8(11) . . ?
C67 N20 C73 112.7(12) . . ?
C67 N20 C68 122.3(12) . . ?
C68 N20 C73 124.0(12) . . ?
C69 N21 C72 110.8(13) . . ?
C69 N21 C68 123.8(12) . . ?
C72 N21 C68 125.3(14) . . ?
C90 N32 C96 110.9(8) . . ?
C90 N32 C91 120.6(8) . 7_766 ?
C91 N32 C96 123.4(8) 7_766 . ?
C70 N22 C71 123.4(12) 5_766 . ?
C69 N22 C71 110.0(13) . . ?
C69 N22 C70 122.1(11) . 5_766 ?
C85 N27 C96 112.4(8) . . ?
C85 N27 C84 124.1(8) . . ?
C84 N27 C96 122.3(8) . . ?
C55 N7 C62 121.9(11) . . ?
C55 N7 C71 111.5(12) . . ?
C62 N7 C71 126.3(11) . . ?
C61 N14 C78 112.7(12) . . ?
C61 N14 C70 118.1(11) . . ?
C70 N14 C78 124.7(12) . . ?
C55 N8 C56 123.5(9) . . ?
C55 N8 C72 110.5(12) . . ?
C72 N8 C56 122.7(11) . . ?
C52 N6 C53 116.9(11) . . ?
C49 N5 C44 120.6(10) . . ?
C49 N5 C45 121.2(10) . . ?
C45 N5 C44 117.8(11) . . ?
C81 N24 C99 112.8(9) . . ?
C81 N24 C82 122.6(9) . . ?
C82 N24 C99 123.5(9) . . ?
C81 N23 C100 112.2(9) . . ?
C81 N23 C80 120.7(9) . . ?
C80 N23 C100 124.9(9) . . ?
C87 N30 C102 112.4(9) . . ?
C87 N30 C88 122.0(9) . . ?
C88 N30 C102 123.7(10) . . ?
N33 C97 H97 111.8 . . ?
N33 C97 C98 103.6(8) . . ?
N26 C97 N33 112.8(8) . . ?
N26 C97 H97 111.8 . . ?
N26 C97 C98 104.6(8) . . ?
C98 C97 H97 111.8 . . ?
C4 C5 C8 118.6(9) . . ?
C6 C5 C8 121.6(10) . . ?
C6 C5 C4 119.7(9) . . ?
N28 C95 H95 111.3 . . ?
N28 C95 C96 104.4(8) . . ?
N31 C95 N28 113.4(8) . . ?
N31 C95 H95 111.3 . . ?
N31 C95 C96 104.7(8) . . ?
C96 C95 H95 111.3 . . ?
N32 C96 C95 103.5(8) . . ?
N32 C96 H96 111.9 . . ?
N27 C96 N32 114.3(8) . . ?
N27 C96 C95 102.7(8) . . ?
N27 C96 H96 111.9 . . ?
C95 C96 H96 111.9 . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.3(9) . . ?
O14 C37 C38 121.7(8) . . ?
O15 C37 U2 59.2(5) . . ?
O15 C37 C38 118.0(8) . . ?
C38 C37 U2 174.8(7) . . ?
C28 C29 C32 120.2(9) . . ?
C30 C29 C32 121.9(10) . . ?
C30 C29 C28 117.9(10) . . ?
C73 N9 C56 121.4(10) . . ?
C57 N9 C56 121.0(9) . . ?
C57 N9 C73 113.9(12) . . ?
C35 N4 C34 116.0(12) . . ?
C94 N36 C100 112.4(9) . . ?
C94 N36 C88 121.4(9) . . ?
C88 N36 C100 123.5(10) . . ?
C61 N13 C60 122.8(11) . . ?
C61 N13 C77 112.6(12) . . ?
C60 N13 C77 122.8(14) . . ?
O26 C79 N38 125.1(10) . . ?
O26 C79 N37 127.5(10) . . ?
N37 C79 N38 107.4(9) . . ?
C3 C2 C1 122.2(9) . . ?
C7 C2 C1 120.5(9) . . ?
C7 C2 C3 117.3(9) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.6 . . ?
H17A O17 H17B 104.5 . . ?
N38 C89 N31 113.4(8) . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
N28 C86 H86A 109.0 . . ?
N28 C86 H86B 109.0 . . ?
N29 C86 N28 112.9(8) . . ?
N29 C86 H86A 109.0 . . ?
N29 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C33 C32 C29 120.9(10) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 117.5(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(10) . . ?
C27 C28 H28 120.4 . . ?
N31 C90 N32 108.9(8) . . ?
O31 C90 N31 125.8(10) . . ?
O31 C90 N32 125.3(10) . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.8(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(11) . . ?
C4 C3 H3 118.4 . . ?
O29 C85 N28 125.4(9) . . ?
O29 C85 N27 124.9(9) . . ?
N27 C85 N28 109.7(8) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 101.8(8) . . ?
N29 C101 N38 116.0(9) . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 103.6(8) . . ?
C102 C101 H101 111.6 . . ?
N34 C98 N25 113.9(8) . . ?
N34 C98 C97 104.0(8) . . ?
N34 C98 H98 111.9 . . ?
N25 C98 C97 102.6(8) . . ?
N25 C98 H98 111.9 . . ?
C97 C98 H98 111.9 . . ?
N23 C81 N24 107.5(9) . . ?
O27 C81 N24 125.5(11) . . ?
O27 C81 N23 127.0(11) . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(9) . . ?
C20 C21 H21 119.9 . . ?
C20 C25 H25 119.6 . . ?
C20 C25 C24 120.8(9) . . ?
C24 C25 H25 119.6 . . ?
C43 C38 C37 119.5(9) . . ?
C39 C38 C37 120.3(9) . . ?
C39 C38 C43 120.1(10) . . ?
C2 C7 H7 118.6 . . ?
C2 C7 C6 122.8(10) . . ?
C6 C7 H7 118.6 . . ?
C54 C50 C47 122.8(10) . . ?
C54 C50 C51 118.5(11) . . ?
C51 C50 C47 118.4(10) . . ?
N35 C99 H99 111.6 . . ?
N35 C99 C100 103.4(9) . . ?
N24 C99 N35 115.0(9) . . ?
N24 C99 H99 111.6 . . ?
N24 C99 C100 103.0(8) . . ?
C100 C99 H99 111.6 . . ?
N29 C87 N30 108.0(8) . . ?
O30 C87 N29 127.4(11) . . ?
O30 C87 N30 123.9(11) . . ?
C21 C20 C19 122.2(8) . . ?
C25 C20 C19 118.8(8) . . ?
C25 C20 C21 118.9(8) . . ?
N25 C83 N26 109.3(9) . . ?
O28 C83 N25 127.6(10) . . ?
O28 C83 N26 123.0(10) . . ?
C38 C43 H43 120.4 . . ?
C38 C43 C42 119.2(10) . . ?
C42 C43 H43 120.4 . . ?
N3 C27 C28 120.3(10) . . ?
N3 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.2(10) . . ?
C41 C42 H42 119.4 . . ?
N1 C8 C5 114.1(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N6 C52 H52 116.7 . . ?
N6 C52 C51 126.5(13) . . ?
C51 C52 H52 116.7 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.0(11) . . ?
C22 C23 C26 119.7(9) . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 C26 120.8(10) . . ?
C46 C47 C50 122.4(10) . . ?
C46 C47 C48 116.3(10) . . ?
C48 C47 C50 121.3(11) . . ?
N1 C13 H13 119.8 . . ?
N1 C13 C12 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C12 C11 C14 121.9(11) . . ?
C12 C11 C10 115.8(10) . . ?
C10 C11 C14 122.1(11) . . ?
O25 C63 N15 125.2(15) . . ?
O25 C63 N16 127.5(14) . . ?
N15 C63 N16 107.3(10) . . ?
N5 C49 H49 118.9 . . ?
N5 C49 C48 122.2(10) . . ?
C48 C49 H49 118.9 . . ?
N37 C102 N30 115.6(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 111.4 . . ?
N30 C102 C101 102.1(8) . . ?
N30 C102 H102 111.4 . . ?
C101 C102 H102 111.4 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(12) . . ?
C34 C33 H33 120.6 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(10) . . ?
C3 C4 H4 120.8 . . ?
C50 C54 H54 119.9 . . ?
C53 C54 C50 120.2(12) . . ?
C53 C54 H54 119.9 . . ?
C13 C12 C11 121.4(10) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N23 C100 N36 112.7(9) . . ?
N23 C100 C99 104.4(9) . . ?
N23 C100 H100 112.0 . . ?
N36 C100 C99 103.3(9) . . ?
N36 C100 H100 112.0 . . ?
C99 C100 H100 112.0 . . ?
N35 C94 N36 106.9(10) . . ?
O33 C94 N35 127.6(11) . . ?
O33 C94 N36 125.6(11) . . ?
N6 C53 H53 119.2 . . ?
C54 C53 N6 121.7(12) . . ?
C54 C53 H53 119.2 . . ?
N33 C92 N34 108.2(9) . . ?
O32 C92 N33 126.1(10) . . ?
O32 C92 N34 125.8(10) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N5 C44 C41 107.9(9) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 N37 115.1(9) . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
N5 C45 C46 119.3(11) . . ?
N5 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
N3 C31 H31 120.3 . . ?
N3 C31 C30 119.5(10) . . ?
C30 C31 H31 120.3 . . ?
N33 C91 H91A 109.1 . . ?
N33 C91 H91B 109.1 . . ?
N32 C91 N33 112.3(8) 7_766 . ?
N32 C91 H91A 109.1 7_766 . ?
N32 C91 H91B 109.1 7_766 . ?
H91A C91 H91B 107.9 . . ?
C42 C41 C44 121.2(10) . . ?
C40 C41 C42 117.9(11) . . ?
C40 C41 C44 120.9(11) . . ?
O18 C55 N7 126.1(13) . . ?
O18 C55 N8 125.5(12) . . ?
N7 C55 N8 108.4(10) . . ?
C50 C51 H51 122.0 . . ?
C52 C51 C50 116.1(12) . . ?
C52 C51 H51 122.0 . . ?
C32 C36 H36 120.7 . . ?
C32 C36 C35 118.5(13) . . ?
C35 C36 H36 120.7 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
N9 C56 N8 113.8(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N25 C82 H82A 109.1 . . ?
N25 C82 H82B 109.1 . . ?
N24 C82 N25 112.6(9) . . ?
N24 C82 H82A 109.1 . . ?
N24 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
O21 C61 N14 129.1(15) . . ?
O21 C61 N13 124.4(14) . . ?
N14 C61 N13 106.5(11) . . ?
O24 C65 N17 125.2(15) . . ?
O24 C65 N18 127.2(14) . . ?
N18 C65 N17 107.5(12) . . ?
N30 C88 N36 113.3(9) . . ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
N36 C88 H88A 108.9 . . ?
N36 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
N14 C78 H78 112.2 . . ?
N14 C78 N15 113.5(11) . . ?
N14 C78 C77 103.4(11) . . ?
N15 C78 H78 112.2 . . ?
N15 C78 C77 102.8(11) . . ?
C77 C78 H78 112.2 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(11) . . ?
C31 C30 H30 119.0 . . ?
N26 C84 H84A 109.0 7_766 . ?
N26 C84 H84B 109.0 7_766 . ?
N27 C84 N26 112.8(7) . 7_766 ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(11) . . ?
C49 C48 H48 120.6 . . ?
O20 C59 N11 126.9(13) . . ?
O20 C59 N12 122.0(13) . . ?
N11 C59 N12 111.0(12) . . ?
N7 C62 H62A 108.6 . . ?
N7 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
N15 C62 N7 114.4(11) 5_766 . ?
N15 C62 H62A 108.6 5_766 . ?
N15 C62 H62B 108.6 5_766 . ?
N1 C9 H9 119.4 . . ?
N1 C9 C10 121.2(11) . . ?
C10 C9 H9 119.4 . . ?
C15 C14 C11 120.5(13) . . ?
C18 C14 C11 121.2(13) . . ?
C18 C14 C15 118.2(13) . . ?
N3 C26 C23 112.9(8) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N4 C35 C36 124.8(14) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C25 C24 C23 119.9(10) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(11) . . ?
C40 C39 H39 119.9 . . ?
N20 C67 N19 109.1(12) . . ?
O23 C67 N19 123.3(13) . . ?
O23 C67 N20 127.6(14) . . ?
N20 C73 H73 110.8 . . ?
N20 C73 C74 103.6(10) . . ?
N9 C73 N20 116.5(11) . . ?
N9 C73 H73 110.8 . . ?
N9 C73 C74 103.7(10) . . ?
C74 C73 H73 110.8 . . ?
N22 C71 H71 111.1 . . ?
N22 C71 C72 104.4(11) . . ?
N7 C71 N22 114.4(12) . . ?
N7 C71 H71 111.1 . . ?
N7 C71 C72 104.5(10) . . ?
C72 C71 H71 111.1 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(11) . . ?
C9 C10 H10 119.9 . . ?
O19 C57 N10 127.3(13) . . ?
O19 C57 N9 125.6(12) . . ?
N9 C57 N10 107.0(10) . . ?
N18 C75 H75 112.2 . . ?
N18 C75 N11 116.7(11) . . ?
N18 C75 C76 102.2(11) . . ?
N11 C75 H75 112.2 . . ?
N11 C75 C76 100.3(11) . . ?
C76 C75 H75 112.2 . . ?
N19 C74 N10 113.0(10) . . ?
N19 C74 C73 104.2(11) . . ?
N19 C74 H74 111.8 . . ?
N10 C74 C73 103.8(10) . . ?
N10 C74 H74 111.8 . . ?
C73 C74 H74 111.8 . . ?
N22 C70 H70A 108.7 5_766 . ?
N22 C70 H70B 108.7 5_766 . ?
N14 C70 N22 114.2(10) . 5_766 ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C63 N15 C78 112.7(12) . . ?
C63 N15 C62 122.7(11) . 5_766 ?
C62 N15 C78 121.6(12) 5_766 . ?
C63 N16 C77 111.3(11) . . ?
C63 N16 C64 118.1(11) . . ?
C77 N16 C64 123.5(13) . . ?
C65 N17 C76 111.5(13) . . ?
C65 N17 C64 119.4(12) . . ?
C76 N17 C64 123.7(13) . . ?
C65 N18 C75 114.4(13) . . ?
C65 N18 C66 122.8(13) . . ?
C66 N18 C75 120.0(12) . . ?
C59 N11 C75 113.0(12) . . ?
C59 N11 C58 124.2(11) . . ?
C58 N11 C75 122.5(12) . . ?
C59 N12 C60 124.5(11) . . ?
C59 N12 C76 110.0(12) . . ?
C76 N12 C60 121.9(12) . . ?
O22 C69 N21 125.3(15) . . ?
O22 C69 N22 125.7(16) . . ?
N21 C69 N22 108.9(13) . . ?
N2 C17 H17 116.8 . . ?
N2 C17 C18 126.4(18) . . ?
C18 C17 H17 116.8 . . ?
N4 C34 C33 124.4(14) . . ?
N4 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.4(12) . . ?
C39 C40 H40 119.3 . . ?
C14 C15 H15 122.7 . . ?
C14 C15 C16 114.7(15) . . ?
C16 C15 H15 122.7 . . ?
N13 C60 N12 114.4(11) . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N21 C72 N8 114.6(11) . . ?
N21 C72 C71 104.7(12) . . ?
N21 C72 H72 111.0 . . ?
N8 C72 C71 104.1(11) . . ?
N8 C72 H72 111.0 . . ?
C71 C72 H72 111.0 . . ?
N13 C77 C78 103.7(12) . . ?
N13 C77 H77 110.9 . . ?
C78 C77 H77 110.9 . . ?
N16 C77 N13 115.2(10) . . ?
N16 C77 C78 104.9(11) . . ?
N16 C77 H77 110.9 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
N18 C66 N19 114.2(11) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C75 C76 H76 111.1 . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.1 . . ?
N12 C76 C75 105.5(11) . . ?
N12 C76 N17 113.8(12) . . ?
N12 C76 H76 111.1 . . ?
N16 C64 N17 111.4(11) . . ?
N16 C64 H64A 109.3 . . ?
N16 C64 H64B 109.3 . . ?
N17 C64 H64A 109.3 . . ?
N17 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
N10 C58 N11 113.9(10) . . ?
N10 C58 H58A 108.8 . . ?
N10 C58 H58B 108.8 . . ?
N11 C58 H58A 108.8 . . ?
N11 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C14 C18 C17 118.7(17) . . ?
C14 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N2 C16 C15 128.8(16) . . ?
N2 C16 H16 115.6 . . ?
C15 C16 H16 115.6 . . ?
N20 C68 N21 116.8(12) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C5 C6 C7 118.6(10) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
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 3.7217(6) . ?
U1 O8 2.340(6) . ?
U1 O7 2.267(6) . ?
U1 O12 2.456(6) . ?
U1 O10 2.400(6) . ?
U1 O1 1.780(7) . ?
U1 O16 2.470(7) . ?
U1 O2 1.782(7) . ?
U2 U3 3.6995(5) . ?
U2 O7 2.237(6) . ?
U2 O13 2.344(7) . ?
U2 O14 2.518(6) . ?
U2 O15 2.473(7) . ?
U2 O3 1.780(7) . ?
U2 O4 1.744(7) . ?
U2 O9 2.309(7) . ?
U2 C37 2.871(10) . ?
U3 O8 2.308(6) . ?
U3 O7 2.275(6) . ?
U3 O18 2.479(7) . ?
U3 O9 2.346(7) . ?
U3 O6 1.780(9) . ?
U3 O5 1.770(9) . ?
U3 O17 2.648(10) . ?
O21 C61 1.196(14) . ?
O13 C19 1.318(10) . ?
O12 C19 1.251(10) . ?
O10 C1 1.268(12) . ?
O14 C37 1.265(11) . ?
O15 C37 1.267(11) . ?
O16 H16A 0.8588 . ?
O16 H16B 0.8586 . ?
O18 C55 1.215(13) . ?
O29 C85 1.246(11) . ?
N33 C97 1.454(12) . ?
N33 C92 1.351(13) . ?
N33 C91 1.458(13) . ?
O11 C1 1.247(13) . ?
N38 C79 1.380(13) . ?
N38 C89 1.437(13) . ?
N38 C101 1.444(13) . ?
N28 C95 1.455(12) . ?
N28 C86 1.469(12) . ?
N28 C85 1.361(11) . ?
N35 C93 1.457(13) . ?
N35 C99 1.439(13) . ?
N35 C94 1.373(14) . ?
O26 C79 1.227(12) . ?
N34 C93 1.425(14) . ?
N34 C98 1.442(13) . ?
N34 C92 1.379(13) . ?
N25 C98 1.462(13) . ?
N25 C83 1.326(13) . ?
N25 C82 1.470(13) . ?
O28 C83 1.231(12) . ?
N26 C97 1.451(12) . ?
N26 C83 1.377(13) . ?
N26 C84 1.458(13) 7_766 ?
O32 C92 1.236(13) . ?
O22 C69 1.241(16) . ?
C19 C20 1.409(11) . ?
C1 C2 1.479(13) . ?
N31 C95 1.445(11) . ?
N31 C89 1.454(13) . ?
N31 C90 1.367(13) . ?
N3 C27 1.358(13) . ?
N3 C31 1.342(13) . ?
N3 C26 1.489(13) . ?
N37 C79 1.355(13) . ?
N37 C102 1.407(13) . ?
N37 C80 1.442(13) . ?
N2 C17 1.29(2) . ?
N2 C16 1.28(2) . ?
N29 C86 1.456(14) . ?
N29 C101 1.437(12) . ?
N29 C87 1.344(13) . ?
N19 C67 1.392(18) . ?
N19 C74 1.448(16) . ?
N19 C66 1.462(18) . ?
N1 C8 1.503(13) . ?
N1 C13 1.301(14) . ?
N1 C9 1.330(14) . ?
N10 C57 1.382(16) . ?
N10 C74 1.477(15) . ?
N10 C58 1.410(17) . ?
N20 C67 1.333(17) . ?
N20 C73 1.438(16) . ?
N20 C68 1.389(18) . ?
N21 C69 1.351(18) . ?
N21 C72 1.430(16) . ?
N21 C68 1.45(2) . ?
O23 C67 1.251(15) . ?
O30 C87 1.218(12) . ?
N32 C96 1.472(12) . ?
N32 C90 1.382(13) . ?
N32 C91 1.436(13) 7_766 ?
N22 C71 1.447(16) . ?
N22 C70 1.434(19) 5_766 ?
N22 C69 1.369(18) . ?
N27 C96 1.455(12) . ?
N27 C85 1.340(12) . ?
N27 C84 1.445(12) . ?
N7 C55 1.358(16) . ?
N7 C62 1.45(2) . ?
N7 C71 1.447(15) . ?
N14 C61 1.365(17) . ?
N14 C78 1.442(16) . ?
N14 C70 1.408(19) . ?
N8 C55 1.363(17) . ?
N8 C56 1.482(17) . ?
N8 C72 1.462(15) . ?
O31 C90 1.204(12) . ?
N6 C52 1.310(17) . ?
N6 C53 1.359(16) . ?
N5 C49 1.321(16) . ?
N5 C44 1.504(14) . ?
N5 C45 1.330(14) . ?
N24 C81 1.392(14) . ?
N24 C99 1.433(13) . ?
N24 C82 1.429(14) . ?
O33 C94 1.218(14) . ?
N23 C81 1.374(14) . ?
N23 C100 1.438(14) . ?
N23 C80 1.427(13) . ?
N30 C87 1.382(14) . ?
N30 C102 1.465(13) . ?
N30 C88 1.433(14) . ?
O19 C57 1.197(14) . ?
O25 C63 1.209(14) . ?
C97 H97 0.9800 . ?
C97 C98 1.518(13) . ?
C5 C8 1.527(12) . ?
C5 C4 1.417(15) . ?
C5 C6 1.392(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.524(14) . ?
C96 H96 0.9800 . ?
O20 C59 1.234(15) . ?
O27 C81 1.205(13) . ?
C37 C38 1.521(13) . ?
C29 C32 1.473(15) . ?
C29 C28 1.404(15) . ?
C29 C30 1.362(14) . ?
N9 C56 1.439(17) . ?
N9 C73 1.427(15) . ?
N9 C57 1.379(16) . ?
N4 C35 1.321(18) . ?
N4 C34 1.329(19) . ?
N36 C100 1.458(15) . ?
N36 C94 1.390(15) . ?
N36 C88 1.451(13) . ?
N13 C61 1.387(18) . ?
N13 C60 1.43(2) . ?
N13 C77 1.432(16) . ?
C2 C3 1.403(14) . ?
C2 C7 1.352(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.367(13) . ?
C22 C23 1.390(14) . ?
O24 C65 1.214(16) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8503 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C32 C33 1.410(15) . ?
C32 C36 1.368(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.359(14) . ?
C101 H101 0.9800 . ?
C101 C102 1.561(14) . ?
C98 H98 0.9800 . ?
C21 H21 0.9300 . ?
C21 C20 1.401(12) . ?
C25 H25 0.9300 . ?
C25 C20 1.378(13) . ?
C25 C24 1.383(14) . ?
C38 C43 1.367(14) . ?
C38 C39 1.358(15) . ?
C7 H7 0.9300 . ?
C7 C6 1.403(14) . ?
C50 C47 1.490(15) . ?
C50 C54 1.358(15) . ?
C50 C51 1.428(15) . ?
C99 H99 0.9800 . ?
C99 C100 1.549(15) . ?
C43 H43 0.9300 . ?
C43 C42 1.385(14) . ?
C27 H27 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.372(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.336(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(16) . ?
C46 C45 1.362(16) . ?
C23 C26 1.532(13) . ?
C23 C24 1.383(14) . ?
C47 C48 1.413(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(15) . ?
C11 C12 1.392(15) . ?
C11 C14 1.481(15) . ?
C11 C10 1.384(17) . ?
C63 N15 1.364(17) . ?
C63 N16 1.383(17) . ?
C49 H49 0.9300 . ?
C49 C48 1.353(17) . ?
C102 H102 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.386(17) . ?
C4 H4 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.359(17) . ?
C12 H12 0.9300 . ?
C100 H100 0.9800 . ?
C53 H53 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.507(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C45 H45 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.363(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C41 C40 1.371(17) . ?
C51 H51 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.410(17) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C65 N17 1.389(18) . ?
C65 N18 1.370(18) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C78 H78 0.9800 . ?
C78 N15 1.448(15) . ?
C78 C77 1.52(2) . ?
C30 H30 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C48 H48 0.9300 . ?
C59 N11 1.329(16) . ?
C59 N12 1.365(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N15 1.445(18) 5_766 ?
C9 H9 0.9300 . ?
C9 C10 1.384(17) . ?
C14 C15 1.392(18) . ?
C14 C18 1.34(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C35 H35 0.9300 . ?
C24 H24 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.363(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.48(2) . ?
C10 H10 0.9300 . ?
C75 H75 0.9800 . ?
C75 N18 1.448(17) . ?
C75 N11 1.481(16) . ?
C75 C76 1.57(2) . ?
C74 H74 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
N16 C77 1.428(16) . ?
N16 C64 1.470(19) . ?
N17 C76 1.469(16) . ?
N17 C64 1.483(19) . ?
N18 C66 1.428(19) . ?
N11 C58 1.459(18) . ?
N12 C60 1.448(18) . ?
N12 C76 1.448(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(19) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C72 H72 0.9800 . ?
C77 H77 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C76 H76 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C6 H6 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -35.6(13) . . . . ?
U1 O12 C19 C20 147.6(8) . . . . ?
U1 O10 C1 O11 3.1(17) . . . . ?
U1 O10 C1 C2 -179.0(6) . . . . ?
U2 O13 C19 O12 -31.3(12) . . . . ?
U2 O13 C19 C20 145.7(7) . . . . ?
U2 O14 C37 O15 -2.4(10) . . . . ?
U2 O14 C37 C38 175.0(8) . . . . ?
U2 O15 C37 O14 2.4(10) . . . . ?
U2 O15 C37 C38 -175.0(7) . . . . ?
U3 O18 C55 N7 -91.9(14) . . . . ?
U3 O18 C55 N8 88.9(13) . . . . ?
O13 C19 C20 C21 -21.7(13) . . . . ?
O13 C19 C20 C25 153.4(9) . . . . ?
O12 C19 C20 C21 155.1(9) . . . . ?
O12 C19 C20 C25 -29.8(14) . . . . ?
O10 C1 C2 C3 -174.9(10) . . . . ?
O10 C1 C2 C7 3.8(15) . . . . ?
O14 C37 C38 C43 -4.2(15) . . . . ?
O14 C37 C38 C39 178.6(11) . . . . ?
O15 C37 C38 C43 173.2(10) . . . . ?
O15 C37 C38 C39 -4.0(15) . . . . ?
N33 C97 C98 N34 -3.1(10) . . . . ?
N33 C97 C98 N25 115.9(8) . . . . ?
O11 C1 C2 C3 3.1(17) . . . . ?
O11 C1 C2 C7 -178.2(11) . . . . ?
N38 C101 C102 N37 -2.1(10) . . . . ?
N38 C101 C102 N30 118.6(8) . . . . ?
N28 C95 C96 N32 116.7(8) . . . . ?
N28 C95 C96 N27 -2.6(9) . . . . ?
N35 C99 C100 N23 119.9(9) . . . . ?
N35 C99 C100 N36 1.8(11) . . . . ?
N26 C97 C98 N34 -121.4(8) . . . . ?
N26 C97 C98 N25 -2.4(10) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
C1 C2 C7 C6 -178.0(10) . . . . ?
N31 C95 C96 N32 -2.8(10) . . . . ?
N31 C95 C96 N27 -122.0(8) . . . . ?
N3 C31 C30 C29 2.9(19) . . . . ?
N2 C17 C18 C14 3(3) . . . . ?
N29 C101 C102 N37 -122.8(8) . . . . ?
N29 C101 C102 N30 -2.1(10) . . . . ?
N1 C13 C12 C11 -1.8(17) . . . . ?
N1 C9 C10 C11 1(2) . . . . ?
N20 C73 C74 N19 -2.3(12) . . . . ?
N20 C73 C74 N10 -120.8(10) . . . . ?
N22 C71 C72 N21 9.0(12) . . . . ?
N22 C71 C72 N8 -111.6(10) . . . . ?
N7 C71 C72 N21 129.4(10) . . . . ?
N7 C71 C72 N8 8.8(13) . . . . ?
N14 C78 N15 C63 110.1(14) . . . . ?
N14 C78 N15 C62 -88.8(15) . . . 5_766 ?
N14 C78 C77 N13 9.4(12) . . . . ?
N14 C78 C77 N16 -111.8(10) . . . . ?
N6 C52 C51 C50 -4(2) . . . . ?
N5 C49 C48 C47 -2.4(17) . . . . ?
N5 C44 C41 C42 106.4(13) . . . . ?
N5 C44 C41 C40 -72.0(16) . . . . ?
N24 C99 C100 N23 -0.3(11) . . . . ?
N24 C99 C100 N36 -118.3(9) . . . . ?
O25 C63 N15 C78 177.6(13) . . . . ?
O25 C63 N15 C62 17(2) . . . 5_766 ?
O25 C63 N16 C77 -173.2(14) . . . . ?
O25 C63 N16 C64 -21(2) . . . . ?
C97 N33 C92 N34 -5.6(12) . . . . ?
C97 N33 C92 O32 175.5(11) . . . . ?
C97 N33 C91 N32 78.5(11) . . . 7_766 ?
C97 N26 C83 N25 6.7(11) . . . . ?
C97 N26 C83 O28 -174.3(9) . . . . ?
C95 N28 C86 N29 84.6(12) . . . . ?
C95 N28 C85 O29 171.5(9) . . . . ?
C95 N28 C85 N27 -5.3(11) . . . . ?
C95 N31 C89 N38 -84.3(12) . . . . ?
C95 N31 C90 N32 2.5(11) . . . . ?
C95 N31 C90 O31 -176.7(10) . . . . ?
C96 N32 C90 N31 -4.5(11) . . . . ?
C96 N32 C90 O31 174.8(10) . . . . ?
C96 N27 C85 O29 -173.3(9) . . . . ?
C96 N27 C85 N28 3.5(11) . . . . ?
C96 N27 C84 N26 -78.2(12) . . . 7_766 ?
O20 C59 N11 C75 176.2(12) . . . . ?
O20 C59 N11 C58 3(2) . . . . ?
O20 C59 N12 C60 -17(2) . . . . ?
O20 C59 N12 C76 -176.4(11) . . . . ?
C37 C38 C43 C42 -178.7(10) . . . . ?
C37 C38 C39 C40 178.5(12) . . . . ?
C29 C32 C33 C34 175.9(12) . . . . ?
C29 C32 C36 C35 -173.7(12) . . . . ?
C29 C28 C27 N3 0.3(18) . . . . ?
N9 C73 C74 N19 119.8(10) . . . . ?
N9 C73 C74 N10 1.3(12) . . . . ?
C79 N38 C89 N31 -117.3(10) . . . . ?
C79 N38 C101 N29 115.6(10) . . . . ?
C79 N38 C101 C102 4.0(10) . . . . ?
C79 N37 C102 N30 -111.5(10) . . . . ?
C79 N37 C102 C101 -0.3(11) . . . . ?
C79 N37 C80 N23 112.3(11) . . . . ?
C2 C3 C4 C5 -0.3(17) . . . . ?
C2 C7 C6 C5 -1.4(16) . . . . ?
C22 C21 C20 C19 174.7(9) . . . . ?
C22 C21 C20 C25 -0.4(15) . . . . ?
C22 C23 C26 N3 -80.0(12) . . . . ?
C22 C23 C24 C25 2.4(16) . . . . ?
O24 C65 N17 C76 174.8(13) . . . . ?
O24 C65 N17 C64 20(2) . . . . ?
O24 C65 N18 C75 -175.1(13) . . . . ?
O24 C65 N18 C66 -14(2) . . . . ?
C89 N38 C79 O26 14.3(16) . . . . ?
C89 N38 C79 N37 -164.2(9) . . . . ?
C89 N38 C101 N29 -84.6(11) . . . . ?
C89 N38 C101 C102 163.8(8) . . . . ?
C89 N31 C95 N28 80.0(11) . . . . ?
C89 N31 C95 C96 -166.7(9) . . . . ?
C89 N31 C90 N32 170.0(9) . . . . ?
C89 N31 C90 O31 -9.3(17) . . . . ?
C86 N28 C95 N31 -81.6(11) . . . . ?
C86 N28 C95 C96 165.0(9) . . . . ?
C86 N28 C85 O29 10.6(15) . . . . ?
C86 N28 C85 N27 -166.2(8) . . . . ?
C86 N29 C101 N38 82.6(11) . . . . ?
C86 N29 C101 C102 -166.9(8) . . . . ?
C86 N29 C87 O30 -3.6(16) . . . . ?
C86 N29 C87 N30 167.0(8) . . . . ?
C32 C29 C28 C27 -174.3(11) . . . . ?
C32 C29 C30 C31 172.6(11) . . . . ?
C32 C33 C34 N4 -3(2) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C28 C29 C32 C33 26.2(17) . . . . ?
C28 C29 C32 C36 -160.1(12) . . . . ?
C28 C29 C30 C31 -5.9(19) . . . . ?
C90 N31 C95 N28 -112.9(9) . . . . ?
C90 N31 C95 C96 0.4(11) . . . . ?
C90 N31 C89 N38 109.9(11) . . . . ?
C90 N32 C96 N27 115.4(9) . . . . ?
C90 N32 C96 C95 4.5(10) . . . . ?
C93 N35 C99 N24 -83.5(13) . . . . ?
C93 N35 C99 C100 165.0(9) . . . . ?
C93 N35 C94 O33 11.2(19) . . . . ?
C93 N35 C94 N36 -168.0(10) . . . . ?
C93 N34 C98 N25 80.1(12) . . . . ?
C93 N34 C98 C97 -168.9(9) . . . . ?
C93 N34 C92 N33 172.1(9) . . . . ?
C93 N34 C92 O32 -8.9(18) . . . . ?
C3 C2 C7 C6 0.8(16) . . . . ?
C85 N28 C95 N31 118.2(9) . . . . ?
C85 N28 C95 C96 4.8(10) . . . . ?
C85 N28 C86 N29 -117.3(10) . . . . ?
C85 N27 C96 N32 -111.8(9) . . . . ?
C85 N27 C96 C95 -0.4(10) . . . . ?
C85 N27 C84 N26 115.3(10) . . . 7_766 ?
C101 N38 C79 O26 174.1(10) . . . . ?
C101 N38 C79 N37 -4.4(11) . . . . ?
C101 N38 C89 N31 84.7(12) . . . . ?
C101 N29 C86 N28 -81.8(12) . . . . ?
C101 N29 C87 O30 -173.7(10) . . . . ?
C101 N29 C87 N30 -3.1(11) . . . . ?
C98 N34 C93 N35 -80.2(13) . . . . ?
C98 N34 C92 N33 3.4(12) . . . . ?
C98 N34 C92 O32 -177.7(11) . . . . ?
C98 N25 C83 O28 172.4(10) . . . . ?
C98 N25 C83 N26 -8.6(11) . . . . ?
C98 N25 C82 N24 90.1(12) . . . . ?
C81 N24 C99 N35 -113.1(10) . . . . ?
C81 N24 C99 C100 -1.3(12) . . . . ?
C81 N24 C82 N25 110.2(11) . . . . ?
C81 N23 C100 N36 113.2(10) . . . . ?
C81 N23 C100 C99 1.8(12) . . . . ?
C81 N23 C80 N37 -114.8(12) . . . . ?
C21 C22 C23 C26 -174.7(9) . . . . ?
C21 C22 C23 C24 0.6(15) . . . . ?
C38 C43 C42 C41 -0.2(19) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C7 C2 C3 C4 0.1(17) . . . . ?
C50 C47 C48 C49 -178.8(10) . . . . ?
C50 C54 C53 N6 1(2) . . . . ?
C99 N35 C93 N34 86.2(13) . . . . ?
C99 N35 C94 O33 175.4(12) . . . . ?
C99 N35 C94 N36 -3.8(13) . . . . ?
C99 N24 C81 N23 2.4(12) . . . . ?
C99 N24 C81 O27 -175.6(11) . . . . ?
C99 N24 C82 N25 -82.9(13) . . . . ?
C87 N29 C86 N28 108.9(11) . . . . ?
C87 N29 C101 N38 -107.2(10) . . . . ?
C87 N29 C101 C102 3.3(11) . . . . ?
C87 N30 C102 N37 113.0(10) . . . . ?
C87 N30 C102 C101 0.5(11) . . . . ?
C87 N30 C88 N36 -114.0(11) . . . . ?
C20 C25 C24 C23 -4.5(17) . . . . ?
C83 N25 C98 N34 118.6(10) . . . . ?
C83 N25 C98 C97 6.8(11) . . . . ?
C83 N25 C82 N24 -119.0(11) . . . . ?
C83 N26 C97 N33 -114.2(8) . . . . ?
C83 N26 C97 C98 -2.3(10) . . . . ?
C43 C38 C39 C40 1(2) . . . . ?
C43 C42 C41 C44 -176.5(11) . . . . ?
C43 C42 C41 C40 2(2) . . . . ?
C27 N3 C31 C30 2.0(17) . . . . ?
C27 N3 C26 C23 131.5(10) . . . . ?
C42 C41 C40 C39 -2(2) . . . . ?
C8 N1 C13 C12 -174.0(10) . . . . ?
C8 N1 C9 C10 174.5(12) . . . . ?
C8 C5 C4 C3 -177.4(10) . . . . ?
C8 C5 C6 C7 178.2(9) . . . . ?
C52 N6 C53 C54 -2.6(19) . . . . ?
C46 C47 C48 C49 3.2(16) . . . . ?
C23 C22 C21 C20 -1.6(15) . . . . ?
C47 C50 C54 C53 -175.4(12) . . . . ?
C47 C50 C51 C52 176.9(11) . . . . ?
C47 C46 C45 N5 -0.3(18) . . . . ?
C13 N1 C8 C5 -51.4(14) . . . . ?
C13 N1 C9 C10 -4(2) . . . . ?
C11 C14 C15 C16 175.6(11) . . . . ?
C11 C14 C18 C17 -175.6(13) . . . . ?
C63 N16 C77 N13 -123.6(14) . . . . ?
C63 N16 C77 C78 -10.3(14) . . . . ?
C63 N16 C64 N17 132.6(12) . . . . ?
C49 N5 C44 C41 -80.7(13) . . . . ?
C49 N5 C45 C46 1.3(17) . . . . ?
C102 N37 C79 N38 2.8(11) . . . . ?
C102 N37 C79 O26 -175.6(10) . . . . ?
C102 N37 C80 N23 -79.3(13) . . . . ?
C102 N30 C87 N29 1.5(11) . . . . ?
C102 N30 C87 O30 172.6(10) . . . . ?
C102 N30 C88 N36 83.0(13) . . . . ?
C33 C32 C36 C35 0(2) . . . . ?
C4 C5 C8 N1 -102.7(12) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C54 C50 C47 C46 131.4(13) . . . . ?
C54 C50 C47 C48 -46.6(17) . . . . ?
C54 C50 C51 C52 2.0(18) . . . . ?
C12 C11 C14 C15 -157.1(12) . . . . ?
C12 C11 C14 C18 19.8(18) . . . . ?
C12 C11 C10 C9 1.4(19) . . . . ?
C100 N23 C81 N24 -2.6(13) . . . . ?
C100 N23 C81 O27 175.4(12) . . . . ?
C100 N23 C80 N37 83.5(14) . . . . ?
C100 N36 C94 N35 5.0(13) . . . . ?
C100 N36 C94 O33 -174.1(12) . . . . ?
C100 N36 C88 N30 -83.3(14) . . . . ?
C94 N35 C93 N34 -111.1(12) . . . . ?
C94 N35 C99 N24 112.6(11) . . . . ?
C94 N35 C99 C100 1.1(12) . . . . ?
C94 N36 C100 N23 -116.4(10) . . . . ?
C94 N36 C100 C99 -4.3(12) . . . . ?
C94 N36 C88 N30 116.9(12) . . . . ?
C53 N6 C52 C51 4(2) . . . . ?
C92 N33 C97 N26 117.9(9) . . . . ?
C92 N33 C97 C98 5.4(11) . . . . ?
C92 N33 C91 N32 -127.2(10) . . . 7_766 ?
C92 N34 C93 N35 112.3(12) . . . . ?
C92 N34 C98 N25 -111.0(10) . . . . ?
C92 N34 C98 C97 0.0(11) . . . . ?
C44 N5 C49 C48 172.9(10) . . . . ?
C44 N5 C45 C46 -171.7(10) . . . . ?
C44 C41 C40 C39 176.4(13) . . . . ?
C80 N37 C79 N38 172.4(9) . . . . ?
C80 N37 C79 O26 -6.1(16) . . . . ?
C80 N37 C102 N30 79.4(13) . . . . ?
C80 N37 C102 C101 -169.5(9) . . . . ?
C80 N23 C81 N24 -166.4(9) . . . . ?
C80 N23 C81 O27 11.5(18) . . . . ?
C80 N23 C100 N36 -83.8(13) . . . . ?
C80 N23 C100 C99 164.8(10) . . . . ?
C45 N5 C49 C48 0.1(17) . . . . ?
C45 N5 C44 C41 92.3(12) . . . . ?
C45 C46 C47 C50 -179.9(11) . . . . ?
C45 C46 C47 C48 -1.9(17) . . . . ?
C31 N3 C27 C28 -3.5(17) . . . . ?
C31 N3 C26 C23 -53.4(14) . . . . ?
C91 N33 C97 N26 -85.5(11) . . . . ?
C91 N33 C97 C98 161.9(9) . . . . ?
C91 N33 C92 N34 -161.9(9) . . . . ?
C91 N33 C92 O32 19.1(17) . . . . ?
C91 N32 C96 N27 -89.8(11) 7_766 . . . ?
C91 N32 C96 C95 159.3(8) 7_766 . . . ?
C91 N32 C90 N31 -160.1(9) 7_766 . . . ?
C91 N32 C90 O31 19.2(16) 7_766 . . . ?
C55 N7 C62 N15 -112.2(13) . . . 5_766 ?
C55 N7 C71 N22 108.9(13) . . . . ?
C55 N7 C71 C72 -4.6(14) . . . . ?
C55 N8 C56 N9 121.7(11) . . . . ?
C55 N8 C72 N21 -124.4(13) . . . . ?
C55 N8 C72 C71 -10.7(13) . . . . ?
C51 C50 C47 C46 -43.3(16) . . . . ?
C51 C50 C47 C48 138.7(11) . . . . ?
C51 C50 C54 C53 -0.7(19) . . . . ?
C36 C32 C33 C34 2.0(19) . . . . ?
C56 N8 C55 O18 -12.3(18) . . . . ?
C56 N8 C55 N7 168.3(10) . . . . ?
C56 N8 C72 N21 75.2(16) . . . . ?
C56 N8 C72 C71 -171.1(11) . . . . ?
C56 N9 C73 N20 -86.0(15) . . . . ?
C56 N9 C73 C74 161.0(11) . . . . ?
C56 N9 C57 N10 -164.2(11) . . . . ?
C56 N9 C57 O19 13(2) . . . . ?
C82 N25 C98 N34 -87.9(11) . . . . ?
C82 N25 C98 C97 160.3(8) . . . . ?
C82 N25 C83 O28 19.6(17) . . . . ?
C82 N25 C83 N26 -161.4(9) . . . . ?
C82 N24 C81 N23 170.6(10) . . . . ?
C82 N24 C81 O27 -7.4(18) . . . . ?
C82 N24 C99 N35 78.9(13) . . . . ?
C82 N24 C99 C100 -169.3(10) . . . . ?
C61 N14 C78 N15 -121.0(13) . . . . ?
C61 N14 C78 C77 -10.5(13) . . . . ?
C61 N14 C70 N22 127.0(12) . . . 5_766 ?
C61 N13 C60 N12 -113.9(14) . . . . ?
C61 N13 C77 C78 -6.1(13) . . . . ?
C61 N13 C77 N16 108.0(14) . . . . ?
C65 N17 C76 C75 5.1(15) . . . . ?
C65 N17 C76 N12 119.3(13) . . . . ?
C65 N17 C64 N16 -127.8(14) . . . . ?
C65 N18 C66 N19 109.8(15) . . . . ?
C88 N30 C87 N29 -163.3(9) . . . . ?
C88 N30 C87 O30 7.8(16) . . . . ?
C88 N30 C102 N37 -82.6(13) . . . . ?
C88 N30 C102 C101 164.9(9) . . . . ?
C88 N36 C100 N23 82.2(13) . . . . ?
C88 N36 C100 C99 -165.7(10) . . . . ?
C88 N36 C94 N35 166.9(10) . . . . ?
C88 N36 C94 O33 -12.2(19) . . . . ?
C78 N14 C61 O21 -172.4(12) . . . . ?
C78 N14 C61 N13 7.0(13) . . . . ?
C78 N14 C70 N22 -78.7(16) . . . 5_766 ?
C30 C29 C32 C33 -152.2(12) . . . . ?
C30 C29 C32 C36 21.5(18) . . . . ?
C30 C29 C28 C27 4.2(18) . . . . ?
C84 N26 C97 N33 94.4(10) 7_766 . . . ?
C84 N26 C97 C98 -153.7(8) 7_766 . . . ?
C84 N26 C83 N25 157.3(9) 7_766 . . . ?
C84 N26 C83 O28 -23.7(15) 7_766 . . . ?
C84 N27 C96 N32 80.3(11) . . . . ?
C84 N27 C96 C95 -168.4(8) . . . . ?
C84 N27 C85 O29 -5.6(16) . . . . ?
C84 N27 C85 N28 171.2(9) . . . . ?
C59 N11 C58 N10 -109.8(14) . . . . ?
C59 N12 C60 N13 122.0(14) . . . . ?
C59 N12 C76 C75 -2.3(14) . . . . ?
C59 N12 C76 N17 -115.6(13) . . . . ?
C62 N7 C55 O18 4.8(18) . . . . ?
C62 N7 C55 N8 -175.8(10) . . . . ?
C62 N7 C71 N22 -77.7(16) . . . . ?
C62 N7 C71 C72 168.8(12) . . . . ?
C9 N1 C8 C5 130.5(11) . . . . ?
C9 N1 C13 C12 4.1(17) . . . . ?
C14 C11 C12 C13 173.9(11) . . . . ?
C14 C11 C10 C9 -173.4(13) . . . . ?
C14 C15 C16 N2 -3(2) . . . . ?
C26 N3 C27 C28 171.6(11) . . . . ?
C26 N3 C31 C30 -173.1(11) . . . . ?
C26 C23 C24 C25 177.7(10) . . . . ?
C35 N4 C34 C33 2(2) . . . . ?
C24 C25 C20 C19 -171.8(10) . . . . ?
C24 C25 C20 C21 3.5(16) . . . . ?
C24 C23 C26 N3 104.8(12) . . . . ?
C39 C38 C43 C42 -1.5(18) . . . . ?
C67 N19 C74 N10 117.4(12) . . . . ?
C67 N19 C74 C73 5.4(12) . . . . ?
C67 N19 C66 N18 -108.8(15) . . . . ?
C67 N20 C73 N9 -114.9(13) . . . . ?
C67 N20 C73 C74 -1.7(13) . . . . ?
C67 N20 C68 N21 115.9(15) . . . . ?
C73 N20 C67 N19 5.3(14) . . . . ?
C73 N20 C67 O23 -176.9(12) . . . . ?
C73 N20 C68 N21 -76.7(18) . . . . ?
C73 N9 C56 N8 88.8(14) . . . . ?
C73 N9 C57 N10 -5.9(14) . . . . ?
C73 N9 C57 O19 171.6(12) . . . . ?
C71 N22 C69 O22 -179.1(11) . . . . ?
C71 N22 C69 N21 -2.5(13) . . . . ?
C71 N7 C55 O18 178.6(11) . . . . ?
C71 N7 C55 N8 -2.0(13) . . . . ?
C71 N7 C62 N15 75.1(17) . . . 5_766 ?
C10 C11 C12 C13 -0.9(17) . . . . ?
C10 C11 C14 C15 17.4(18) . . . . ?
C10 C11 C14 C18 -165.7(14) . . . . ?
C57 N10 C74 N19 -117.1(13) . . . . ?
C57 N10 C74 C73 -4.9(13) . . . . ?
C57 N10 C58 N11 110.7(13) . . . . ?
C57 N9 C56 N8 -114.5(12) . . . . ?
C57 N9 C73 N20 115.8(13) . . . . ?
C57 N9 C73 C74 2.7(14) . . . . ?
C75 N18 C66 N19 -90.1(16) . . . . ?
C75 N11 C58 N10 77.7(15) . . . . ?
C74 N19 C67 N20 -6.8(14) . . . . ?
C74 N19 C67 O23 175.3(11) . . . . ?
C74 N19 C66 N18 81.4(17) . . . . ?
C74 N10 C57 O19 -170.8(12) . . . . ?
C74 N10 C57 N9 6.6(13) . . . . ?
C74 N10 C58 N11 -91.8(15) . . . . ?
C70 N22 C71 N7 85.6(15) 5_766 . . . ?
C70 N22 C71 C72 -160.9(11) 5_766 . . . ?
C70 N22 C69 O22 -22(2) 5_766 . . . ?
C70 N22 C69 N21 154.4(11) 5_766 . . . ?
C70 N14 C61 O21 -15(2) . . . . ?
C70 N14 C61 N13 164.3(11) . . . . ?
C70 N14 C78 N15 83.4(16) . . . . ?
C70 N14 C78 C77 -166.0(12) . . . . ?
N15 C63 N16 C77 10.0(15) . . . . ?
N15 C63 N16 C64 161.7(12) . . . . ?
N15 C78 C77 N13 127.7(10) . . . . ?
N15 C78 C77 N16 6.5(12) . . . . ?
N16 C63 N15 C78 -5.4(15) . . . . ?
N16 C63 N15 C62 -166.2(12) . . . 5_766 ?
N17 C65 N18 C75 7.5(15) . . . . ?
N17 C65 N18 C66 168.6(12) . . . . ?
N18 C65 N17 C76 -7.7(15) . . . . ?
N18 C65 N17 C64 -162.7(12) . . . . ?
N18 C75 N11 C59 112.2(13) . . . . ?
N18 C75 N11 C58 -74.5(16) . . . . ?
N18 C75 C76 N17 -0.6(13) . . . . ?
N18 C75 C76 N12 -120.7(11) . . . . ?
N11 C59 N12 C60 163.3(13) . . . . ?
N11 C59 N12 C76 4.3(14) . . . . ?
N11 C75 N18 C65 -112.4(14) . . . . ?
N11 C75 N18 C66 85.9(15) . . . . ?
N11 C75 C76 N17 119.8(11) . . . . ?
N11 C75 C76 N12 -0.2(12) . . . . ?
N12 C59 N11 C75 -4.6(14) . . . . ?
N12 C59 N11 C58 -177.8(11) . . . . ?
C69 N21 C72 N8 102.2(15) . . . . ?
C69 N21 C72 C71 -11.1(13) . . . . ?
C69 N21 C68 N20 -99.3(16) . . . . ?
C69 N22 C71 N7 -117.8(13) . . . . ?
C69 N22 C71 C72 -4.3(13) . . . . ?
C17 N2 C16 C15 7(2) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C15 C14 C18 C17 1(2) . . . . ?
C60 N13 C61 O21 14.1(19) . . . . ?
C60 N13 C61 N14 -165.3(11) . . . . ?
C60 N13 C77 C78 159.0(11) . . . . ?
C60 N13 C77 N16 -87.0(16) . . . . ?
C60 N12 C76 C75 -161.9(12) . . . . ?
C60 N12 C76 N17 84.8(16) . . . . ?
C72 N21 C69 O22 -174.6(12) . . . . ?
C72 N21 C69 N22 8.7(14) . . . . ?
C72 N21 C68 N20 85.5(17) . . . . ?
C72 N8 C55 O18 -172.5(11) . . . . ?
C72 N8 C55 N7 8.1(13) . . . . ?
C72 N8 C56 N9 -80.5(13) . . . . ?
C77 N13 C61 O21 179.2(11) . . . . ?
C77 N13 C61 N14 -0.2(13) . . . . ?
C77 N13 C60 N12 82.5(16) . . . . ?
C77 C78 N15 C63 -0.8(14) . . . . ?
C77 C78 N15 C62 160.2(12) . . . 5_766 ?
C77 N16 C64 N17 -79.4(16) . . . . ?
C66 N19 C67 N20 -178.0(12) . . . . ?
C66 N19 C67 O23 4.0(19) . . . . ?
C66 N19 C74 N10 -71.7(16) . . . . ?
C66 N19 C74 C73 176.4(12) . . . . ?
C76 C75 N18 C65 -4.1(14) . . . . ?
C76 C75 N18 C66 -165.9(11) . . . . ?
C76 C75 N11 C59 2.8(13) . . . . ?
C76 C75 N11 C58 176.1(10) . . . . ?
C76 N17 C64 N16 80.4(18) . . . . ?
C76 N12 C60 N13 -81.5(17) . . . . ?
C64 N16 C77 N13 86.5(17) . . . . ?
C64 N16 C77 C78 -160.2(11) . . . . ?
C64 N17 C76 C75 158.8(13) . . . . ?
C64 N17 C76 N12 -87.0(17) . . . . ?
C58 N10 C57 O19 -10.5(19) . . . . ?
C58 N10 C57 N9 166.9(11) . . . . ?
C58 N10 C74 N19 83.6(15) . . . . ?
C58 N10 C74 C73 -164.2(11) . . . . ?
C18 C14 C15 C16 -1.4(19) . . . . ?
C16 N2 C17 C18 -7(2) . . . . ?
C68 N20 C67 N19 174.0(12) . . . . ?
C68 N20 C67 O23 -8(2) . . . . ?
C68 N20 C73 N9 76.6(16) . . . . ?
C68 N20 C73 C74 -170.2(12) . . . . ?
C68 N21 C69 O22 10(2) . . . . ?
C68 N21 C69 N22 -167.1(11) . . . . ?
C68 N21 C72 N8 -82.0(17) . . . . ?
C68 N21 C72 C71 164.7(11) . . . . ?
C6 C5 C8 N1 80.1(13) . . . . ?
C6 C5 C4 C3 -0.3(16) . . . . ?
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 -0.204 0.250 1024.6 244.1 ?
2 0.000 0.442 0.750 1024.6 244.3 ?
3 0.188 0.334 0.186 53.4 17.1 ?
4 0.188 0.666 0.686 53.4 20.7 ?
5 0.183 0.137 0.915 9.3 0.0 ?
6 0.183 0.863 0.415 9.3 0.0 ?
7 0.500 -0.536 0.750 1024.6 244.3 ?
8 0.500 0.270 0.250 1024.6 244.1 ?
9 0.312 0.166 0.814 53.4 19.3 ?
10 0.312 0.834 0.314 53.4 15.6 ?
11 0.317 0.363 0.085 9.3 0.0 ?
12 0.317 0.637 0.585 9.3 0.0 ?
13 0.688 0.166 0.686 53.4 20.7 ?
14 0.688 0.834 0.186 53.4 17.1 ?
15 0.683 0.363 0.415 9.3 0.0 ?
16 0.683 0.637 0.915 9.3 0.0 ?
17 0.812 0.334 0.314 53.4 15.6 ?
18 0.812 0.666 0.814 53.4 19.3 ?
19 0.817 0.137 0.585 9.3 0.0 ?
20 0.817 0.863 0.085 9.3 0.0 ?
