#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569151.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_1569151
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                 126.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.184(3)
_cell_length_b                   17.1664(12)
_cell_length_c                   36.104(2)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.73
_cell_volume                     24869(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      290.0
_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  0.0880
_diffrn_reflns_av_unetI/netI     0.0816
_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            128306
_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         27.582
_diffrn_reflns_theta_min         2.353
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7610.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.620
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28210
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+420.1731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18817
_reflns_number_total             28210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_290K_B2
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569151
_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:
 O17(H17A,H17B), O16(H16A,H16B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C96(H96), C99(H99), C100(H100), C101(H101), C78(H78),
 C102(H102), C77(H77), C71(H71), C75(H75), C72(H72), C73(H73), C74(H74),
 C76(H76), C95(H95)
3.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C84(H84A,H84B),
 C88(H88A,H88B), C44(H44A,H44B), C56(H56A,H56B), C82(H82A,H82B), C26(H26A,H26B),
  C60(H60A,H60B), C91(H91A,H91B), C66(H66A,H66B), C64(H64A,H64B), C62(H62A,
 H62B), C70(H70A,H70B), C58(H58A,H58B), C68(H68A,H68B), C89(H89A,H89B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C49(H49), C3(H3), C45(H45), C6(H6), C43(H43), C42(H42),
 C52(H52), C46(H46), C21(H21), C28(H28), C7(H7), C53(H53), C31(H31), C12(H12),
 C51(H51), C30(H30), C24(H24), C27(H27), C9(H9), C13(H13), C54(H54), C10(H10),
 C48(H48), C36(H36), C33(H33), C34(H34), C39(H39), C40(H40), C15(H15), C35(H35),
  C18(H18), C17(H17), C16(H16), C4(H4)
;
_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 0.66982(2) 0.63847(2) 0.65677(2) 0.02687(9) Uani 1 1 d . . . . .
U2 U 0.65677(2) 0.43332(2) 0.70830(2) 0.02774(9) Uani 1 1 d . . . . .
U3 U 0.59117(2) 0.58140(2) 0.63849(2) 0.04202(11) Uani 1 1 d . . . . .
O17 O 0.5394(2) 0.5457(6) 0.6349(4) 0.082(3) Uani 1 1 d . U . . .
H17A H 0.527350 0.585790 0.628129 0.123 Uiso 1 1 d R U . . .
H17B H 0.545470 0.532420 0.661599 0.123 Uiso 1 1 d R U . . .
O7 O 0.64347(14) 0.5434(3) 0.6672(2) 0.0358(15) Uani 1 1 d . . . . .
O8 O 0.61257(15) 0.6649(4) 0.6127(2) 0.0391(16) Uani 1 1 d . . . . .
O12 O 0.71790(15) 0.5616(4) 0.7170(2) 0.0375(15) Uani 1 1 d . . . . .
O13 O 0.70672(16) 0.4374(4) 0.7164(2) 0.0385(15) Uani 1 1 d . . . . .
O14 O 0.68727(17) 0.3159(4) 0.7586(2) 0.0397(16) Uani 1 1 d . . . . .
O6 O 0.60620(17) 0.6385(4) 0.6884(3) 0.0483(18) Uani 1 1 d . . . . .
O3 O 0.63925(17) 0.3708(4) 0.6598(2) 0.0429(17) Uani 1 1 d . . . . .
O10 O 0.65875(16) 0.7533(4) 0.6115(2) 0.0384(16) Uani 1 1 d . . . . .
O1 O 0.66754(18) 0.5841(4) 0.6130(2) 0.0407(16) Uani 1 1 d . . . . .
O4 O 0.67691(18) 0.4895(4) 0.7592(2) 0.0428(17) Uani 1 1 d . . . . .
O15 O 0.64062(17) 0.3504(4) 0.7480(2) 0.0416(17) Uani 1 1 d . . . . .
O9 O 0.60337(17) 0.4681(4) 0.6820(3) 0.054(2) Uani 1 1 d . . . . .
O16 O 0.72335(17) 0.6958(5) 0.6816(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 0.730234 0.673137 0.667608 0.082 Uiso 1 1 d R U . . .
H16B H 0.738404 0.685437 0.710268 0.082 Uiso 1 1 d R U . . .
O2 O 0.67460(18) 0.6953(4) 0.7015(2) 0.0382(15) Uani 1 1 d . . . . .
O18 O 0.54885(17) 0.6856(4) 0.5957(3) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.5722(2) 0.5263(4) 0.5865(3) 0.060(2) Uani 1 1 d . . . . .
O29 O 0.80053(17) 1.3497(4) 0.3964(2) 0.0425(17) Uani 1 1 d . . . . .
C19 C 0.72860(18) 0.4924(4) 0.7281(2) 0.0167(14) Uani 1 1 d . U . . .
C22 C 0.8069(2) 0.3809(5) 0.8003(3) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.815037 0.335940 0.818251 0.045 Uiso 1 1 calc R U . . .
O23 O 0.4399(2) 0.9535(6) 0.6130(3) 0.066(2) Uani 1 1 d . . . . .
N28 N 0.79275(19) 1.2200(4) 0.3741(3) 0.0329(17) Uani 1 1 d . . . . .
N26 N 0.7058(2) 1.3808(4) 0.3260(3) 0.0346(18) Uani 1 1 d . . . . .
N32 N 0.7121(2) 1.1907(4) 0.3148(3) 0.0332(17) Uani 1 1 d . . . . .
O26 O 0.72432(19) 1.5454(4) 0.5614(3) 0.0498(19) Uani 1 1 d . . . . .
O11 O 0.6147(2) 0.7200(5) 0.5418(3) 0.065(2) Uani 1 1 d . . . . .
N35 N 0.6151(2) 1.3977(5) 0.3497(3) 0.045(2) Uani 1 1 d . . . . .
N33 N 0.66777(19) 1.2723(5) 0.2998(3) 0.0355(18) Uani 1 1 d . . . . .
N1 N 0.6621(2) 1.0890(4) 0.4935(3) 0.0375(19) Uani 1 1 d . . . . .
O32 O 0.6331(2) 1.2079(4) 0.3117(3) 0.057(2) Uani 1 1 d . . . . .
O22 O 0.4191(2) 0.8381(5) 0.5172(4) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.6820(3) 0.0637(5) 0.9115(3) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.88695(19) 0.4090(5) 0.8671(3) 0.0380(19) Uani 1 1 d . . . . .
N34 N 0.6341(2) 1.3432(5) 0.3071(3) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.7759(4) 1.2119(9) 0.4523(6) 0.087(5) Uani 1 1 d . . . . .
O31 O 0.70885(19) 1.0723(4) 0.3421(3) 0.0499(19) Uani 1 1 d . . . . .
N24 N 0.6529(2) 1.5080(5) 0.3754(3) 0.041(2) Uani 1 1 d . . . . .
N18 N 0.5120(3) 1.0934(6) 0.6757(4) 0.061(3) Uani 1 1 d . . . . .
N17 N 0.5195(3) 1.1955(7) 0.6445(4) 0.068(3) Uani 1 1 d . . . . .
N12 N 0.5778(2) 1.1566(6) 0.6830(4) 0.064(3) Uani 1 1 d . . . . .
O27 O 0.6976(2) 1.5654(5) 0.4414(3) 0.061(2) Uani 1 1 d . . . . .
N37 N 0.6683(2) 1.5114(5) 0.5129(3) 0.0371(18) Uani 1 1 d . . . . .
N11 N 0.5700(2) 1.0534(6) 0.7129(4) 0.057(3) Uani 1 1 d . . . . .
N31 N 0.7556(2) 1.1097(4) 0.3494(3) 0.0352(18) Uani 1 1 d . . . . .
N30 N 0.6323(2) 1.3980(5) 0.4881(3) 0.046(2) Uani 1 1 d . . . . .
O30 O 0.6326(2) 1.2655(4) 0.4998(3) 0.056(2) Uani 1 1 d . . . . .
O19 O 0.58109(19) 0.8505(5) 0.6873(3) 0.060(2) Uani 1 1 d . . . . .
N38 N 0.7001(2) 1.4630(5) 0.5846(3) 0.0356(18) Uani 1 1 d . . . . .
N23 N 0.6512(2) 1.5247(5) 0.4351(3) 0.043(2) Uani 1 1 d . . . . .
N25 N 0.6742(2) 1.4494(5) 0.3375(3) 0.0400(19) Uani 1 1 d . . . . .
N29 N 0.6621(2) 1.3532(5) 0.5600(3) 0.0367(18) Uani 1 1 d . . . . .
O20 O 0.61040(19) 1.0511(5) 0.7010(3) 0.064(2) Uani 1 1 d . . . . .
O28 O 0.73006(19) 1.4799(4) 0.3800(3) 0.0509(19) Uani 1 1 d . . . . .
N6 N 0.7285(3) 0.2435(6) 1.1165(3) 0.054(2) Uani 1 1 d . . . . .
O24 O 0.4662(2) 1.1484(5) 0.6093(3) 0.067(2) Uani 1 1 d . . . . .
N27 N 0.74990(19) 1.3011(4) 0.3360(3) 0.0352(18) Uani 1 1 d . . . . .
N36 N 0.6145(2) 1.4133(5) 0.4099(3) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.6656(2) 0.3040(5) 0.7651(3) 0.033(2) Uani 1 1 d . . . . .
O33 O 0.6043(2) 1.2906(5) 0.3782(3) 0.061(2) Uani 1 1 d . . . . .
C97 C 0.6728(2) 1.3516(5) 0.2915(3) 0.0303(19) Uani 1 1 d . . . . .
H97 H 0.666672 1.357639 0.260221 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7622(2) 0.4711(5) 0.7533(3) 0.0304(19) Uani 1 1 d . . . . .
N14 N 0.4272(2) 0.7240(6) 0.4333(4) 0.061(3) Uani 1 1 d . . . . .
N7 N 0.4933(2) 0.6584(6) 0.5426(4) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.5315(2) 0.8084(6) 0.6702(4) 0.058(3) Uani 1 1 d . . . . .
N16 N 0.4783(2) 0.7206(6) 0.4083(4) 0.057(3) Uani 1 1 d . . . . .
N13 N 0.4211(2) 0.7590(6) 0.3695(4) 0.068(3) Uani 1 1 d . . . . .
N15 N 0.4815(3) 0.6691(6) 0.4665(4) 0.063(3) Uani 1 1 d . . . . .
C25 C 0.7837(2) 0.5165(6) 0.7497(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.776218 0.563262 0.733440 0.043 Uiso 1 1 calc R U . . .
O25 O 0.5303(2) 0.7006(6) 0.4780(4) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.6367(3) 0.7676(6) 0.5687(4) 0.042(2) Uani 1 1 d . . . . .
C80 C 0.6593(3) 1.5622(5) 0.4756(3) 0.043(2) Uani 1 1 d . . . . .
H80A H 0.640386 1.593411 0.467531 0.051 Uiso 1 1 calc R U . . .
H80B H 0.677745 1.597576 0.486492 0.051 Uiso 1 1 calc R U . . .
C98 C 0.6505(2) 1.4002(6) 0.2978(3) 0.035(2) Uani 1 1 d . . . . .
H98 H 0.634439 1.431141 0.270184 0.042 Uiso 1 1 calc R U . . .
O21 O 0.3905(2) 0.8246(5) 0.3882(4) 0.077(3) Uani 1 1 d . . . . .
N4 N 1.0240(3) 0.4899(8) 1.0963(4) 0.072(3) Uani 1 1 d . . . . .
C81 C 0.6705(3) 1.5352(6) 0.4204(4) 0.043(2) Uani 1 1 d . . . . .
C49 C 0.7143(3) 0.0757(6) 0.9446(4) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.729691 0.060607 0.939519 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6128(3) 0.8695(6) 0.5064(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.595677 0.835126 0.486167 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6596(3) 0.0842(7) 0.9178(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.637145 0.074448 0.894857 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9667(2) 0.4538(6) 1.0073(3) 0.040(2) Uani 1 1 d . . . . .
C96 C 0.7361(2) 1.2291(5) 0.3099(3) 0.033(2) Uani 1 1 d . . . . .
H96 H 0.727139 1.235733 0.277346 0.040 Uiso 1 1 calc R U . . .
C83 C 0.7052(3) 1.4414(5) 0.3502(3) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.6667(2) 0.2317(5) 0.7910(3) 0.034(2) Uani 1 1 d . . . . .
C86 C 0.8283(2) 1.2006(6) 0.4024(4) 0.040(2) Uani 1 1 d . . . . .
H86A H 0.833382 1.177281 0.382929 0.048 Uiso 1 1 calc R U . . .
H86B H 0.841221 1.248070 0.415517 0.048 Uiso 1 1 calc R U . . .
C93 C 0.6064(3) 1.3615(7) 0.3069(4) 0.045(3) Uani 1 1 d . . . . .
H93A H 0.594064 1.313993 0.301481 0.054 Uiso 1 1 calc R U . . .
H93B H 0.591761 1.396457 0.281235 0.054 Uiso 1 1 calc R U . . .
C90 C 0.7239(2) 1.1184(5) 0.3365(3) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.6633(3) 0.9739(6) 0.5673(4) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.679868 1.008965 0.588010 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6913(3) 0.1783(6) 0.8067(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.707308 0.185386 0.801756 0.055 Uiso 1 1 calc R U . . .
C99 C 0.6201(3) 1.4805(6) 0.3577(4) 0.042(2) Uani 1 1 d . . . . .
H99 H 0.602603 1.510401 0.330570 0.050 Uiso 1 1 calc R U . . .
C50 C 0.7127(3) 0.1738(6) 1.0365(4) 0.043(2) Uani 1 1 d . . . . .
C79 C 0.7002(2) 1.5099(6) 0.5536(3) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.6381(3) 1.0767(6) 0.5046(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.615772 1.087960 0.477148 0.049 Uiso 1 1 calc R U . . .
H8B H 0.643183 1.113561 0.528402 0.049 Uiso 1 1 calc R U . . .
C42 C 0.6922(3) 0.1133(6) 0.8299(4) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.708980 0.076441 0.840814 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6377(2) 0.8459(5) 0.5522(3) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.7051(3) 0.2704(7) 1.0760(5) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.694205 0.315281 1.074866 0.067 Uiso 1 1 calc R U . . .
C46 C 0.6694(3) 0.1198(7) 0.9581(4) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.653315 0.134424 0.961816 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7740(2) 0.4025(5) 0.7787(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.759996 0.371196 0.781111 0.039 Uiso 1 1 calc R U . . .
C94 C 0.6107(3) 1.3590(7) 0.3790(4) 0.047(3) Uani 1 1 d . . . . .
C28 C 0.9322(3) 0.3614(6) 0.9402(4) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.945889 0.320362 0.958796 0.058 Uiso 1 1 calc R U . . .
C87 C 0.6428(3) 1.3316(6) 0.5152(4) 0.042(2) Uani 1 1 d . . . . .
C85 C 0.7825(2) 1.2948(5) 0.3717(3) 0.033(2) Uani 1 1 d . . . . .
C100 C 0.6190(3) 1.4915(7) 0.3998(4) 0.047(3) Uani 1 1 d . . . . .
H100 H 0.600704 1.525840 0.392137 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6623(2) 0.8976(5) 0.5817(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.678804 0.882430 0.612049 0.041 Uiso 1 1 calc R U . . .
C101 C 0.6670(3) 1.4351(6) 0.5663(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.659665 1.455540 0.584174 0.046 Uiso 1 1 calc R U . . .
C78 C 0.4465(3) 0.6674(6) 0.4292(5) 0.061(4) Uani 1 1 d . . . . .
H78 H 0.437296 0.614795 0.423942 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7458(3) 0.1805(8) 1.1184(4) 0.059(3) Uani 1 1 d . . . . .
H53 H 0.763194 0.160802 1.147209 0.071 Uiso 1 1 calc R U . . .
C59 C 0.5874(3) 1.0827(7) 0.6994(4) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.7048(3) 1.1273(6) 0.4718(4) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.8908(3) 0.4808(6) 0.8847(4) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.876821 0.521241 0.865841 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7152(3) 1.0894(6) 0.5122(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.737532 1.075866 0.533234 0.053 Uiso 1 1 calc R U . . .
C51 C 0.6949(3) 0.2382(6) 1.0348(5) 0.053(3) Uani 1 1 d . . . . .
H51 H 0.676829 0.258293 1.006700 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7025(3) 0.1345(6) 0.9932(4) 0.044(2) Uani 1 1 d . . . . .
C41 C 0.6681(3) 0.1028(6) 0.8372(4) 0.046(3) Uani 1 1 d . . . . .
C29 C 0.9372(2) 0.4362(6) 0.9586(4) 0.042(2) Uani 1 1 d . . . . .
C92 C 0.6435(3) 1.2694(6) 0.3065(4) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.9151(3) 0.4933(6) 0.9301(4) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.916980 0.542283 0.942502 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5206(3) 0.6854(6) 0.5837(5) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.8157(3) 0.4922(6) 0.7701(4) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.829564 0.521738 0.766430 0.052 Uiso 1 1 calc R U . . .
C84 C 0.7321(2) 1.3743(5) 0.3196(4) 0.039(2) Uani 1 1 d . . . . .
H84A H 0.722052 1.379699 0.286872 0.047 Uiso 1 1 calc R U . . .
H84B H 0.747800 1.416642 0.335874 0.047 Uiso 1 1 calc R U . . .
C88 C 0.6049(3) 1.3967(8) 0.4397(4) 0.051(3) Uani 1 1 d . . . . .
H88A H 0.588500 1.434660 0.433803 0.061 Uiso 1 1 calc R U . . .
H88B H 0.594551 1.345692 0.431908 0.061 Uiso 1 1 calc R U . . .
C27 C 0.9068(3) 0.3496(6) 0.8941(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.903321 0.300151 0.881399 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6504(3) 1.1215(7) 0.4524(4) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.627675 1.131533 0.431466 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6703(3) 0.0339(6) 0.8651(4) 0.054(3) Uani 1 1 d . . . . .
H44A H 0.648616 0.009494 0.849606 0.065 Uiso 1 1 calc R U . . .
H44B H 0.685828 -0.004433 0.868537 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5340(3) 0.7294(7) 0.6590(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.530317 0.694155 0.676531 0.065 Uiso 1 1 calc R U . . .
H56B H 0.556528 0.720692 0.668866 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7292(3) 1.1534(7) 0.4634(4) 0.055(3) Uani 1 1 d . . . . .
C102 C 0.6455(3) 1.4695(6) 0.5159(3) 0.039(2) Uani 1 1 d . . . . .
H102 H 0.627606 1.503020 0.510250 0.047 Uiso 1 1 calc R U . . .
C82 C 0.6632(3) 1.5197(6) 0.3464(4) 0.046(3) Uani 1 1 d . . . . .
H82A H 0.681182 1.557461 0.361019 0.055 Uiso 1 1 calc R U . . .
H82B H 0.644703 1.541540 0.317090 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6935(3) 1.0710(6) 0.5225(4) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.701367 1.045730 0.550052 0.055 Uiso 1 1 calc R U . . .
C57 C 0.5578(3) 0.8603(7) 0.6878(4) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.6386(2) 0.9950(5) 0.5211(3) 0.034(2) Uani 1 1 d . . . . .
C77 C 0.4448(3) 0.6967(7) 0.3879(5) 0.062(3) Uani 1 1 d . . . . .
H77 H 0.437515 0.655466 0.364943 0.074 Uiso 1 1 calc R U . . .
C61 C 0.4105(3) 0.7751(7) 0.3959(5) 0.058(3) Uani 1 1 d . . . . .
C67 C 0.4676(3) 0.9232(8) 0.6408(4) 0.053(3) Uani 1 1 d . . . . .
C54 C 0.7384(3) 0.1458(7) 1.0795(4) 0.055(3) Uani 1 1 d . . . . .
H54 H 0.750678 0.102973 1.081839 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8630(2) 0.3964(6) 0.8163(4) 0.047(3) Uani 1 1 d . . . . .
H26A H 0.862187 0.341202 0.809859 0.056 Uiso 1 1 calc R U . . .
H26B H 0.871042 0.423408 0.801153 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6705(3) 1.1400(8) 0.4405(4) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.661579 1.161316 0.411553 0.073 Uiso 1 1 calc R U . . .
C69 C 0.4371(3) 0.7787(8) 0.5332(6) 0.064(4) Uani 1 1 d . . . . .
C60 C 0.4037(3) 0.7865(8) 0.3237(6) 0.077(5) Uani 1 1 d . . . . .
H60A H 0.382988 0.810185 0.314558 0.093 Uiso 1 1 calc R U . . .
H60B H 0.398039 0.742478 0.303364 0.093 Uiso 1 1 calc R U . . .
C48 C 0.7255(3) 0.1096(7) 0.9859(4) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.748255 0.116024 1.008870 0.061 Uiso 1 1 calc R U . . .
C71 C 0.4632(3) 0.6649(7) 0.5397(5) 0.063(4) Uani 1 1 d . . . . .
H71 H 0.451703 0.614715 0.532289 0.075 Uiso 1 1 calc R U . . .
C91 C 0.6767(2) 1.2072(6) 0.2847(4) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.669895 1.217352 0.253707 0.048 Uiso 1 1 calc R U . . .
H91B H 0.664718 1.161545 0.283253 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5002(3) 0.6960(8) 0.4529(5) 0.062(3) Uani 1 1 d . . . . .
C36 C 0.9670(3) 0.5172(9) 1.0310(4) 0.066(4) Uani 1 1 d . . . . .
H36 H 0.948251 0.548504 1.018487 0.080 Uiso 1 1 calc R U . . .
C65 C 0.4957(3) 1.1458(8) 0.6398(4) 0.059(3) Uani 1 1 d . . . . .
C75 C 0.5469(3) 1.1104(8) 0.7095(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.552396 1.122256 0.739872 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9956(3) 0.4081(7) 1.0288(4) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.996323 0.365282 1.013606 0.065 Uiso 1 1 calc R U . . .
C34 C 1.0235(3) 0.4283(9) 1.0736(5) 0.070(4) Uani 1 1 d . . . . .
H34 H 1.042407 0.397070 1.088072 0.084 Uiso 1 1 calc R U . . .
C72 C 0.4762(3) 0.6916(7) 0.5871(5) 0.067(4) Uani 1 1 d . . . . .
H72 H 0.473911 0.650546 0.603910 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6427(3) 0.2223(7) 0.7974(4) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.625831 0.259069 0.786130 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6439(3) 0.1572(7) 0.8208(4) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.627713 0.150522 0.825485 0.068 Uiso 1 1 calc R U . . .
C73 C 0.5094(3) 0.8291(8) 0.6808(5) 0.059(3) Uani 1 1 d . . . . .
H73 H 0.509764 0.790194 0.700870 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7197(4) 1.2111(8) 0.4303(4) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.698171 1.231222 0.411434 0.075 Uiso 1 1 calc R U . . .
C66 C 0.4954(4) 1.0441(9) 0.6871(5) 0.074(4) Uani 1 1 d . . . . .
H66A H 0.472426 1.061405 0.670239 0.088 Uiso 1 1 calc R U . . .
H66B H 0.505754 1.049424 0.719892 0.088 Uiso 1 1 calc R U . . .
C74 C 0.5228(3) 0.9085(8) 0.7057(5) 0.064(4) Uani 1 1 d . . . . .
H74 H 0.529139 0.906337 0.737225 0.077 Uiso 1 1 calc R U . . .
N22 N 0.4409(2) 0.7251(6) 0.5096(4) 0.061(3) Uani 1 1 d . . . . .
N21 N 0.4550(2) 0.7573(6) 0.5783(5) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.5104(2) 0.7100(6) 0.6095(4) 0.054(3) Uani 1 1 d . . . . .
N20 N 0.4757(2) 0.8476(6) 0.6417(4) 0.058(3) Uani 1 1 d . . . . .
N19 N 0.4955(3) 0.9621(7) 0.6768(4) 0.064(3) Uani 1 1 d . . . . .
N10 N 0.5518(2) 0.9220(6) 0.7060(3) 0.054(2) Uani 1 1 d . . . . .
C64 C 0.5093(4) 1.2710(9) 0.6193(5) 0.080(4) Uani 1 1 d . . . . .
H64A H 0.485167 1.274505 0.599046 0.096 Uiso 1 1 calc R U . . .
H64B H 0.517814 1.313419 0.641440 0.096 Uiso 1 1 calc R U . . .
C62 C 0.4953(3) 0.6236(8) 0.5084(6) 0.081(5) Uani 1 1 d . . . . .
H62A H 0.483719 0.574014 0.499640 0.097 Uiso 1 1 calc R U . . .
H62B H 0.518497 0.612926 0.522433 0.097 Uiso 1 1 calc R U . . .
C70 C 0.4158(3) 0.7146(8) 0.4606(6) 0.085(5) Uani 1 1 d . . . . .
H70A H 0.406519 0.662698 0.455308 0.102 Uiso 1 1 calc R U . . .
H70B H 0.397999 0.751565 0.450072 0.102 Uiso 1 1 calc R U . . .
C35 C 0.9972(4) 0.5324(10) 1.0753(5) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.997923 0.576698 1.090644 0.092 Uiso 1 1 calc R U . . .
C58 C 0.5770(3) 0.9784(9) 0.7344(4) 0.068(4) Uani 1 1 d . . . . .
H58A H 0.598026 0.959564 0.742186 0.081 Uiso 1 1 calc R U . . .
H58B H 0.579477 0.983942 0.763086 0.081 Uiso 1 1 calc R U . . .
C76 C 0.5529(3) 1.1828(8) 0.6884(5) 0.065(4) Uani 1 1 d . . . . .
H76 H 0.560482 1.228385 0.708760 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 1.1252(8) 0.4875(6) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.766761 1.084486 0.508369 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7826(5) 1.1579(11) 0.4809(8) 0.100(6) Uani 1 1 d . . . . .
H17 H 0.804210 1.138606 0.499065 0.120 Uiso 1 1 calc R U . . .
C68 C 0.4518(3) 0.7908(9) 0.6118(6) 0.081(5) Uani 1 1 d . . . . .
H68A H 0.429874 0.814094 0.595423 0.098 Uiso 1 1 calc R U . . .
H68B H 0.452871 0.748915 0.630731 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7453(5) 1.2364(9) 0.4278(5) 0.083(5) Uani 1 1 d . . . . .
H16 H 0.739657 1.275064 0.406090 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6132(3) 0.9426(6) 0.4910(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.596615 0.956993 0.460510 0.050 Uiso 1 1 calc R U . . .
C95 C 0.7659(2) 1.1738(5) 0.3354(3) 0.031(2) Uani 1 1 d . . . . .
H95 H 0.771704 1.156435 0.315255 0.037 Uiso 1 1 calc R U . . .
C89 C 0.7731(3) 1.0361(6) 0.3666(3) 0.040(2) Uani 1 1 d . . . . .
H89A H 0.757312 0.995859 0.360457 0.048 Uiso 1 1 calc R U . . .
H89B H 0.781926 1.022840 0.349857 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8277(2) 0.4248(5) 0.7957(3) 0.0297(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.76(15) . . ?
O7 U1 O8 69.7(2) . . ?
O7 U1 O12 80.0(2) . . ?
O7 U1 O10 141.5(2) . . ?
O7 U1 O16 147.3(2) . . ?
O8 U1 U3 36.29(16) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 142.3(2) . . ?
O12 U1 U3 112.96(16) . . ?
O12 U1 O16 67.4(2) . . ?
O10 U1 U3 107.93(16) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 71.2(2) . . ?
O1 U1 U3 102.1(2) . . ?
O1 U1 O7 92.1(3) . . ?
O1 U1 O8 95.7(3) . . ?
O1 U1 O12 90.6(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O16 90.4(3) . . ?
O16 U1 U3 167.5(2) . . ?
O2 U1 U3 81.7(2) . . ?
O2 U1 O7 91.1(3) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O12 88.0(3) . . ?
O2 U1 O10 91.0(3) . . ?
O2 U1 O1 176.2(3) . . ?
O2 U1 O16 85.8(3) . . ?
O7 U2 U3 35.00(15) . . ?
O7 U2 O13 85.9(2) . . ?
O7 U2 O14 163.8(2) . . ?
O7 U2 O15 142.8(2) . . ?
O7 U2 O9 72.6(2) . . ?
O7 U2 C37 169.0(2) . . ?
O13 U2 U3 120.79(17) . . ?
O13 U2 O14 78.0(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 103.8(3) . . ?
O14 U2 U3 161.16(14) . . ?
O14 U2 C37 26.0(2) . . ?
O3 U2 U3 91.9(2) . . ?
O3 U2 O7 94.7(3) . . ?
O3 U2 O13 90.0(3) . . ?
O3 U2 O14 87.4(3) . . ?
O3 U2 O15 94.8(3) . . ?
O3 U2 O9 89.2(3) . . ?
O3 U2 C37 90.5(3) . . ?
O4 U2 U3 93.0(2) . . ?
O4 U2 O7 89.1(3) . . ?
O4 U2 O13 87.3(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O3 175.1(3) . . ?
O4 U2 O15 83.9(3) . . ?
O4 U2 O9 94.8(3) . . ?
O4 U2 C37 86.2(3) . . ?
O15 U2 U3 108.84(15) . . ?
O15 U2 O14 52.6(2) . . ?
O15 U2 C37 26.6(2) . . ?
O9 U2 U3 37.62(17) . . ?
O9 U2 O13 158.3(2) . . ?
O9 U2 O14 123.5(2) . . ?
O9 U2 O15 71.7(2) . . ?
O9 U2 C37 97.8(3) . . ?
C37 U2 U3 135.30(19) . . ?
U2 U3 U1 69.204(10) . . ?
O17 U3 U1 173.9(2) . . ?
O17 U3 U2 109.0(2) . . ?
O7 U3 U1 34.86(15) . . ?
O7 U3 U2 34.65(15) . . ?
O7 U3 O17 143.7(3) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.9(2) . . ?
O7 U3 O18 144.7(2) . . ?
O8 U3 U1 37.18(15) . . ?
O8 U3 U2 105.29(15) . . ?
O8 U3 O17 145.6(3) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.4(2) . . ?
O6 U3 U1 85.1(2) . . ?
O6 U3 U2 91.5(2) . . ?
O6 U3 O17 89.1(3) . . ?
O6 U3 O7 91.4(3) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O9 89.9(3) . . ?
O6 U3 O18 85.2(3) . . ?
O6 U3 O5 174.7(4) . . ?
O9 U3 U1 106.13(16) . . ?
O9 U3 U2 37.25(16) . . ?
O9 U3 O17 71.8(3) . . ?
O9 U3 O18 143.0(2) . . ?
O18 U3 U1 109.94(16) . . ?
O18 U3 U2 176.7(2) . . ?
O18 U3 O17 71.5(3) . . ?
O5 U3 U1 99.5(3) . . ?
O5 U3 U2 92.7(2) . . ?
O5 U3 O17 86.4(4) . . ?
O5 U3 O7 93.9(3) . . ?
O5 U3 O8 89.3(3) . . ?
O5 U3 O9 91.4(3) . . ?
O5 U3 O18 90.7(3) . . ?
U3 O17 H17A 110.0 . . ?
U3 O17 H17B 110.0 . . ?
H17A O17 H17B 104.5 . . ?
U2 O7 U1 138.1(3) . . ?
U2 O7 U3 110.4(2) . . ?
U3 O7 U1 110.4(2) . . ?
U3 O8 U1 106.5(2) . . ?
C19 O12 U1 142.3(6) . . ?
C19 O13 U2 133.4(5) . . ?
C37 O14 U2 92.6(5) . . ?
C1 O10 U1 131.4(6) . . ?
C37 O15 U2 94.0(5) . . ?
U2 O9 U3 105.1(3) . . ?
U1 O16 H16A 109.9 . . ?
U1 O16 H16B 109.5 . . ?
H16A O16 H16B 104.1 . . ?
C55 O18 U3 127.1(7) . . ?
O12 C19 O13 117.4(7) . . ?
O12 C19 C20 124.5(7) . . ?
O13 C19 C20 118.1(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(9) . . ?
C85 N28 C86 120.8(8) . . ?
C85 N28 C95 110.7(8) . . ?
C95 N28 C86 125.6(8) . . ?
C97 N26 C84 120.6(8) . . ?
C83 N26 C97 111.2(8) . . ?
C83 N26 C84 121.6(8) . . ?
C90 N32 C96 111.1(7) . . ?
C90 N32 C91 120.8(8) . . ?
C91 N32 C96 123.1(8) . . ?
C99 N35 C93 122.3(9) . . ?
C94 N35 C93 121.4(9) . . ?
C94 N35 C99 114.3(9) . . ?
C92 N33 C97 110.7(8) . . ?
C92 N33 C91 123.5(8) . . ?
C91 N33 C97 121.4(8) . . ?
C9 N1 C8 117.6(9) . . ?
C13 N1 C8 122.2(9) . . ?
C13 N1 C9 120.2(9) . . ?
C49 N5 C44 120.4(10) . . ?
C45 N5 C49 120.4(10) . . ?
C45 N5 C44 118.9(10) . . ?
C31 N3 C27 121.1(9) . . ?
C31 N3 C26 119.8(9) . . ?
C27 N3 C26 118.8(8) . . ?
C93 N34 C98 122.8(9) . . ?
C92 N34 C98 112.2(8) . . ?
C92 N34 C93 123.7(9) . . ?
C17 N2 C16 114.6(13) . . ?
C81 N24 C99 112.7(8) . . ?
C81 N24 C82 123.6(9) . . ?
C82 N24 C99 122.6(9) . . ?
C65 N18 C75 113.5(12) . . ?
C65 N18 C66 123.0(12) . . ?
C66 N18 C75 120.4(12) . . ?
C65 N17 C64 120.3(11) . . ?
C65 N17 C76 112.2(11) . . ?
C76 N17 C64 122.5(12) . . ?
C59 N12 C60 126.8(11) . 5_676 ?
C59 N12 C76 109.9(11) . . ?
C76 N12 C60 120.0(11) . 5_676 ?
C79 N37 C80 121.5(8) . . ?
C79 N37 C102 112.7(8) . . ?
C102 N37 C80 125.0(9) . . ?
C59 N11 C75 112.2(11) . . ?
C59 N11 C58 122.6(11) . . ?
C58 N11 C75 124.6(11) . . ?
C90 N31 C95 112.7(8) . . ?
C90 N31 C89 121.4(8) . . ?
C95 N31 C89 124.7(8) . . ?
C87 N30 C88 121.8(9) . . ?
C87 N30 C102 112.4(8) . . ?
C88 N30 C102 123.8(10) . . ?
C79 N38 C101 112.5(8) . . ?
C79 N38 C89 122.0(8) . 7_676 ?
C89 N38 C101 122.4(8) 7_676 . ?
C80 N23 C100 124.6(9) . . ?
C81 N23 C80 120.6(9) . . ?
C81 N23 C100 112.7(9) . . ?
C83 N25 C98 112.0(8) . . ?
C83 N25 C82 122.1(8) . . ?
C82 N25 C98 120.4(9) . . ?
C87 N29 C86 122.6(8) . 7_676 ?
C87 N29 C101 113.2(8) . . ?
C101 N29 C86 123.3(8) . 7_676 ?
C52 N6 C53 117.6(10) . . ?
C85 N27 C96 112.5(8) . . ?
C85 N27 C84 124.0(8) . . ?
C84 N27 C96 122.4(8) . . ?
C94 N36 C100 113.1(9) . . ?
C94 N36 C88 121.5(9) . . ?
C100 N36 C88 122.9(9) . . ?
O14 C37 U2 61.4(5) . . ?
O14 C37 O15 120.8(8) . . ?
O14 C37 C38 121.8(8) . . ?
O15 C37 U2 59.4(5) . . ?
O15 C37 C38 117.4(8) . . ?
C38 C37 U2 173.9(7) . . ?
N26 C97 N33 113.7(7) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 104.3(7) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 104.3(8) . . ?
C98 C97 H97 111.4 . . ?
C25 C20 C19 119.3(8) . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 C25 119.1(8) . . ?
C61 N14 C78 112.1(12) . . ?
C61 N14 C70 119.2(10) . . ?
C70 N14 C78 124.9(11) . . ?
C55 N7 C71 111.9(11) . . ?
C55 N7 C62 122.6(10) . . ?
C62 N7 C71 125.3(11) . . ?
C57 N9 C56 120.8(9) . . ?
C57 N9 C73 113.4(11) . . ?
C73 N9 C56 121.8(10) . . ?
C77 N16 C64 121.9(12) . 5_676 ?
C63 N16 C77 112.4(11) . . ?
C63 N16 C64 117.8(10) . 5_676 ?
C61 N13 C77 112.9(12) . . ?
C61 N13 C60 121.6(11) . . ?
C60 N13 C77 123.5(13) . . ?
C78 N15 C62 120.9(11) . . ?
C63 N15 C78 112.6(11) . . ?
C63 N15 C62 123.6(11) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(9) . . ?
C24 C25 H25 119.9 . . ?
O10 C1 C2 116.6(9) . . ?
O11 C1 O10 122.6(9) . . ?
O11 C1 C2 120.8(10) . . ?
N37 C80 H80A 108.4 . . ?
N37 C80 H80B 108.4 . . ?
N23 C80 N37 115.3(8) . . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
N34 C98 N25 114.1(8) . . ?
N34 C98 C97 103.8(8) . . ?
N34 C98 H98 111.8 . . ?
N25 C98 C97 102.8(8) . . ?
N25 C98 H98 111.8 . . ?
C97 C98 H98 111.8 . . ?
C35 N4 C34 117.1(12) . . ?
O27 C81 N24 124.6(10) . . ?
O27 C81 N23 127.4(11) . . ?
N23 C81 N24 108.0(9) . . ?
N5 C49 H49 119.1 . . ?
N5 C49 C48 121.8(10) . . ?
C48 C49 H49 119.1 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(10) . . ?
N5 C45 H45 119.9 . . ?
N5 C45 C46 120.3(11) . . ?
C46 C45 H45 119.9 . . ?
C36 C32 C29 121.4(10) . . ?
C36 C32 C33 118.5(10) . . ?
C33 C32 C29 119.9(10) . . ?
N32 C96 H96 112.1 . . ?
N32 C96 C95 103.0(7) . . ?
N27 C96 N32 114.0(7) . . ?
N27 C96 H96 112.1 . . ?
N27 C96 C95 103.0(7) . . ?
C95 C96 H96 112.1 . . ?
N25 C83 N26 109.0(9) . . ?
O28 C83 N26 124.1(10) . . ?
O28 C83 N25 126.9(10) . . ?
C43 C38 C37 119.4(9) . . ?
C43 C38 C39 121.6(9) . . ?
C39 C38 C37 119.1(9) . . ?
N28 C86 H86A 109.2 . . ?
N28 C86 H86B 109.2 . . ?
N29 C86 N28 112.1(7) 7_676 . ?
N29 C86 H86A 109.2 7_676 . ?
N29 C86 H86B 109.2 7_676 . ?
H86A C86 H86B 107.9 . . ?
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 . . ?
O31 C90 N32 125.7(9) . . ?
O31 C90 N31 126.5(9) . . ?
N31 C90 N32 107.8(8) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(9) . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.3(9) . . ?
C42 C43 H43 120.3 . . ?
N35 C99 H99 111.9 . . ?
N35 C99 C100 102.0(8) . . ?
N24 C99 N35 115.3(9) . . ?
N24 C99 H99 111.9 . . ?
N24 C99 C100 103.2(8) . . ?
C100 C99 H99 111.9 . . ?
C51 C50 C47 120.5(10) . . ?
C54 C50 C51 117.7(11) . . ?
C54 C50 C47 121.6(10) . . ?
O26 C79 N37 126.1(10) . . ?
O26 C79 N38 125.9(10) . . ?
N37 C79 N38 108.0(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C5 114.1(7) . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(9) . . ?
C41 C42 H42 119.9 . . ?
C3 C2 C1 120.8(9) . . ?
C7 C2 C1 120.6(9) . . ?
C7 C2 C3 118.6(9) . . ?
N6 C52 H52 117.4 . . ?
N6 C52 C51 125.3(12) . . ?
C51 C52 H52 117.4 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.7(10) . . ?
C47 C46 H46 119.1 . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N35 C94 N36 106.7(9) . . ?
O33 C94 N35 127.8(11) . . ?
O33 C94 N36 125.5(10) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(10) . . ?
O30 C87 N30 124.2(10) . . ?
O30 C87 N29 126.8(11) . . ?
N29 C87 N30 108.5(9) . . ?
O29 C85 N28 125.8(9) . . ?
O29 C85 N27 124.7(9) . . ?
N27 C85 N28 109.3(8) . . ?
N23 C100 C99 103.3(8) . . ?
N23 C100 H100 111.8 . . ?
N36 C100 N23 113.9(9) . . ?
N36 C100 C99 103.6(8) . . ?
N36 C100 H100 111.8 . . ?
C99 C100 H100 111.8 . . ?
C6 C7 H7 119.0 . . ?
C2 C7 C6 121.9(9) . . ?
C2 C7 H7 119.0 . . ?
N38 C101 H101 111.2 . . ?
N38 C101 C102 101.8(8) . . ?
N29 C101 N38 115.9(8) . . ?
N29 C101 H101 111.2 . . ?
N29 C101 C102 104.8(8) . . ?
C102 C101 H101 111.2 . . ?
N14 C78 H78 111.8 . . ?
N14 C78 C77 103.2(10) . . ?
N15 C78 N14 114.2(10) . . ?
N15 C78 H78 111.8 . . ?
N15 C78 C77 103.4(10) . . ?
C77 C78 H78 111.8 . . ?
N6 C53 H53 119.2 . . ?
C54 C53 N6 121.6(12) . . ?
C54 C53 H53 119.2 . . ?
N11 C59 N12 111.9(11) . . ?
O20 C59 N12 120.2(12) . . ?
O20 C59 N11 127.9(12) . . ?
C12 C11 C14 121.4(11) . . ?
C12 C11 C10 115.3(10) . . ?
C10 C11 C14 123.3(10) . . ?
N3 C31 H31 120.4 . . ?
N3 C31 C30 119.2(10) . . ?
C30 C31 H31 120.4 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(10) . . ?
C13 C12 H12 118.9 . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.5(12) . . ?
C52 C51 H51 121.3 . . ?
C46 C47 C50 121.0(10) . . ?
C46 C47 C48 116.4(11) . . ?
C48 C47 C50 122.6(10) . . ?
C42 C41 C44 120.1(10) . . ?
C40 C41 C42 118.7(10) . . ?
C40 C41 C44 121.0(10) . . ?
C28 C29 C32 120.7(9) . . ?
C30 C29 C32 121.3(10) . . ?
C30 C29 C28 117.9(10) . . ?
O32 C92 N33 123.7(9) . . ?
O32 C92 N34 127.5(10) . . ?
N34 C92 N33 108.8(9) . . ?
C31 C30 C29 122.1(10) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O18 C55 N7 126.2(13) . . ?
O18 C55 N8 126.1(12) . . ?
N7 C55 N8 107.7(10) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.0(10) . . ?
C23 C24 H24 119.5 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 113.1(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N30 C88 N36 113.5(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 . . ?
N3 C27 C28 120.7(9) . . ?
N3 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.1(11) . . ?
C10 C9 H9 119.0 . . ?
N5 C44 C41 107.5(9) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
N9 C56 H56A 108.7 . . ?
N9 C56 H56B 108.7 . . ?
N9 C56 N8 114.2(9) . . ?
H56A C56 H56B 107.6 . . ?
N8 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
C15 C14 C11 119.1(12) . . ?
C18 C14 C11 122.2(12) . . ?
C18 C14 C15 118.7(12) . . ?
N37 C102 N30 115.3(8) . . ?
N37 C102 C101 104.9(8) . . ?
N37 C102 H102 111.6 . . ?
N30 C102 C101 101.1(8) . . ?
N30 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
N24 C82 N25 113.6(8) . . ?
N24 C82 H82A 108.8 . . ?
N24 C82 H82B 108.8 . . ?
N25 C82 H82A 108.8 . . ?
N25 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
N1 C13 C12 119.9(10) . . ?
N1 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O19 C57 N9 124.9(12) . . ?
O19 C57 N10 128.1(12) . . ?
N10 C57 N9 106.9(10) . . ?
C6 C5 C8 120.0(9) . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 C8 119.9(9) . . ?
N16 C77 C78 103.5(10) . . ?
N16 C77 H77 111.3 . . ?
N13 C77 N16 114.6(10) . . ?
N13 C77 C78 104.2(11) . . ?
N13 C77 H77 111.3 . . ?
C78 C77 H77 111.3 . . ?
N13 C61 N14 106.7(11) . . ?
O21 C61 N14 126.6(14) . . ?
O21 C61 N13 126.7(14) . . ?
O23 C67 N20 126.7(13) . . ?
O23 C67 N19 124.6(13) . . ?
N20 C67 N19 108.7(11) . . ?
C50 C54 H54 119.9 . . ?
C53 C54 C50 120.2(11) . . ?
C53 C54 H54 119.9 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.2(8) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(11) . . ?
C9 C10 H10 120.0 . . ?
O22 C69 N22 127.1(15) . . ?
O22 C69 N21 123.5(14) . . ?
N22 C69 N21 109.3(12) . . ?
N12 C60 H60A 108.7 5_676 . ?
N12 C60 H60B 108.7 5_676 . ?
N13 C60 N12 114.2(11) . 5_676 ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C49 C48 C47 119.4(11) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N7 C71 H71 111.4 . . ?
N7 C71 C72 102.9(10) . . ?
C72 C71 H71 111.4 . . ?
N22 C71 N7 114.3(11) . . ?
N22 C71 H71 111.4 . . ?
N22 C71 C72 104.8(10) . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
N33 C91 N32 113.1(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N16 C63 N15 106.8(10) . . ?
O25 C63 N16 128.4(13) . . ?
O25 C63 N15 124.6(14) . . ?
C32 C36 H36 121.7 . . ?
C32 C36 C35 116.7(12) . . ?
C35 C36 H36 121.7 . . ?
N18 C65 N17 107.8(11) . . ?
O24 C65 N18 126.6(14) . . ?
O24 C65 N17 125.6(13) . . ?
N18 C75 N11 115.7(10) . . ?
N18 C75 H75 111.7 . . ?
N18 C75 C76 103.7(11) . . ?
N11 C75 H75 111.7 . . ?
N11 C75 C76 101.5(10) . . ?
C76 C75 H75 111.7 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(12) . . ?
C34 C33 H33 120.6 . . ?
N4 C34 C33 122.9(12) . . ?
N4 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C71 C72 H72 110.8 . . ?
N21 C72 C71 103.3(11) . . ?
N21 C72 H72 110.8 . . ?
N8 C72 C71 105.4(11) . . ?
N8 C72 H72 110.8 . . ?
N8 C72 N21 115.3(10) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.7(10) . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 121.5(11) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
N9 C73 H73 111.1 . . ?
N9 C73 C74 104.1(10) . . ?
N9 C73 N20 116.2(11) . . ?
C74 C73 H73 111.1 . . ?
N20 C73 H73 111.1 . . ?
N20 C73 C74 102.7(10) . . ?
C14 C15 H15 122.7 . . ?
C14 C15 C16 114.7(14) . . ?
C16 C15 H15 122.7 . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N18 C66 N19 114.1(11) . . ?
H66A C66 H66B 107.6 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
C73 C74 H74 111.6 . . ?
N19 C74 C73 104.3(11) . . ?
N19 C74 H74 111.6 . . ?
N19 C74 N10 114.1(11) . . ?
N10 C74 C73 103.0(10) . . ?
N10 C74 H74 111.6 . . ?
C69 N22 C71 110.8(12) . . ?
C69 N22 C70 120.8(11) . . ?
C71 N22 C70 123.6(11) . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.1(12) . . ?
C68 N21 C72 124.4(13) . . ?
C55 N8 C56 122.6(9) . . ?
C55 N8 C72 111.1(11) . . ?
C72 N8 C56 123.7(11) . . ?
C67 N20 C73 113.1(11) . . ?
C67 N20 C68 122.6(11) . . ?
C68 N20 C73 123.5(11) . . ?
C67 N19 C66 123.3(11) . . ?
C67 N19 C74 110.9(12) . . ?
C74 N19 C66 125.2(12) . . ?
C57 N10 C74 112.2(11) . . ?
C57 N10 C58 120.8(10) . . ?
C58 N10 C74 124.1(11) . . ?
N17 C64 H64A 109.3 . . ?
N17 C64 H64B 109.3 . . ?
N16 C64 N17 111.8(11) 5_676 . ?
N16 C64 H64A 109.3 5_676 . ?
N16 C64 H64B 109.3 5_676 . ?
H64A C64 H64B 107.9 . . ?
N7 C62 N15 116.0(10) . . ?
N7 C62 H62A 108.3 . . ?
N7 C62 H62B 108.3 . . ?
N15 C62 H62A 108.3 . . ?
N15 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N14 C70 N22 114.9(10) . . ?
N14 C70 H70A 108.5 . . ?
N14 C70 H70B 108.5 . . ?
N22 C70 H70A 108.5 . . ?
N22 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?
N4 C35 C36 125.9(14) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 N11 113.4(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
N17 C76 C75 102.3(10) . . ?
N17 C76 H76 111.6 . . ?
N12 C76 N17 114.7(11) . . ?
N12 C76 C75 104.3(10) . . ?
N12 C76 H76 111.6 . . ?
C75 C76 H76 111.6 . . ?
C14 C18 H18 120.5 . . ?
C14 C18 C17 118.9(16) . . ?
C17 C18 H18 120.5 . . ?
N2 C17 C18 125.8(18) . . ?
N2 C17 H17 117.1 . . ?
C18 C17 H17 117.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.7(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
N2 C16 C15 127.3(15) . . ?
N2 C16 H16 116.4 . . ?
C15 C16 H16 116.4 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N28 C95 C96 104.3(7) . . ?
N28 C95 H95 111.1 . . ?
N31 C95 N28 113.7(7) . . ?
N31 C95 C96 105.2(8) . . ?
N31 C95 H95 111.1 . . ?
C96 C95 H95 111.1 . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
N38 C89 N31 113.4(8) 7_676 . ?
N38 C89 H89A 108.9 7_676 . ?
N38 C89 H89B 108.9 7_676 . ?
H89A C89 H89B 107.7 . . ?
C22 C23 C26 120.5(9) . . ?
C24 C23 C22 119.0(8) . . ?
C24 C23 C26 120.4(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7210(5) . ?
U1 O7 2.269(6) . ?
U1 O8 2.346(6) . ?
U1 O12 2.448(6) . ?
U1 O10 2.403(6) . ?
U1 O1 1.780(7) . ?
U1 O16 2.469(7) . ?
U1 O2 1.774(6) . ?
U2 U3 3.6994(5) . ?
U2 O7 2.243(6) . ?
U2 O13 2.344(6) . ?
U2 O14 2.523(6) . ?
U2 O3 1.774(7) . ?
U2 O4 1.760(7) . ?
U2 O15 2.476(6) . ?
U2 O9 2.320(7) . ?
U2 C37 2.869(9) . ?
U3 O17 2.594(10) . ?
U3 O7 2.263(6) . ?
U3 O8 2.297(6) . ?
U3 O6 1.773(8) . ?
U3 O9 2.339(7) . ?
U3 O18 2.481(7) . ?
U3 O5 1.782(9) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8503 . ?
O12 C19 1.266(9) . ?
O13 C19 1.310(10) . ?
O14 C37 1.259(11) . ?
O10 C1 1.273(12) . ?
O15 C37 1.287(11) . ?
O16 H16A 0.8574 . ?
O16 H16B 0.8566 . ?
O18 C55 1.206(13) . ?
O29 C85 1.239(11) . ?
C19 C20 1.400(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(13) . ?
C22 C23 1.377(14) . ?
O23 C67 1.237(14) . ?
N28 C86 1.464(11) . ?
N28 C85 1.367(11) . ?
N28 C95 1.461(11) . ?
N26 C97 1.437(12) . ?
N26 C83 1.371(12) . ?
N26 C84 1.474(12) . ?
N32 C96 1.475(12) . ?
N32 C90 1.396(12) . ?
N32 C91 1.446(12) . ?
O26 C79 1.230(11) . ?
O11 C1 1.243(13) . ?
N35 C93 1.468(13) . ?
N35 C99 1.442(13) . ?
N35 C94 1.375(14) . ?
N33 C97 1.450(11) . ?
N33 C92 1.377(12) . ?
N33 C91 1.429(13) . ?
N1 C8 1.497(12) . ?
N1 C9 1.345(13) . ?
N1 C13 1.302(13) . ?
O32 C92 1.243(12) . ?
O22 C69 1.250(15) . ?
N5 C49 1.333(15) . ?
N5 C45 1.322(13) . ?
N5 C44 1.491(14) . ?
N3 C31 1.347(13) . ?
N3 C27 1.348(12) . ?
N3 C26 1.486(13) . ?
N34 C98 1.440(12) . ?
N34 C93 1.421(13) . ?
N34 C92 1.356(13) . ?
N2 C17 1.28(2) . ?
N2 C16 1.30(2) . ?
O31 C90 1.194(11) . ?
N24 C81 1.384(13) . ?
N24 C99 1.440(13) . ?
N24 C82 1.432(13) . ?
N18 C65 1.371(16) . ?
N18 C75 1.441(16) . ?
N18 C66 1.415(18) . ?
N17 C65 1.391(17) . ?
N17 C64 1.488(18) . ?
N17 C76 1.474(16) . ?
N12 C59 1.360(15) . ?
N12 C60 1.464(17) 5_676 ?
N12 C76 1.449(16) . ?
O27 C81 1.206(13) . ?
N37 C80 1.432(12) . ?
N37 C79 1.377(13) . ?
N37 C102 1.407(13) . ?
N11 C59 1.327(16) . ?
N11 C75 1.465(16) . ?
N11 C58 1.435(17) . ?
N31 C90 1.369(12) . ?
N31 C95 1.431(11) . ?
N31 C89 1.447(13) . ?
N30 C87 1.385(14) . ?
N30 C88 1.433(13) . ?
N30 C102 1.468(13) . ?
O30 C87 1.232(12) . ?
O19 C57 1.190(14) . ?
N38 C79 1.378(13) . ?
N38 C101 1.452(13) . ?
N38 C89 1.438(12) 7_676 ?
N23 C80 1.415(13) . ?
N23 C81 1.372(13) . ?
N23 C100 1.445(13) . ?
N25 C98 1.461(12) . ?
N25 C83 1.336(13) . ?
N25 C82 1.443(13) . ?
N29 C86 1.461(13) 7_676 ?
N29 C87 1.348(13) . ?
N29 C101 1.422(12) . ?
O20 C59 1.244(14) . ?
O28 C83 1.241(12) . ?
N6 C52 1.290(16) . ?
N6 C53 1.362(16) . ?
O24 C65 1.205(14) . ?
N27 C96 1.454(12) . ?
N27 C85 1.347(12) . ?
N27 C84 1.446(12) . ?
N36 C94 1.376(14) . ?
N36 C100 1.442(14) . ?
N36 C88 1.446(12) . ?
C37 C38 1.536(12) . ?
O33 C94 1.213(13) . ?
C97 H97 0.9800 . ?
C97 C98 1.522(13) . ?
C20 C25 1.399(13) . ?
C20 C21 1.388(12) . ?
N14 C78 1.441(15) . ?
N14 C61 1.393(16) . ?
N14 C70 1.413(19) . ?
N7 C55 1.360(15) . ?
N7 C71 1.459(14) . ?
N7 C62 1.424(19) . ?
N9 C56 1.442(16) . ?
N9 C57 1.391(15) . ?
N9 C73 1.416(14) . ?
N16 C77 1.434(15) . ?
N16 C63 1.363(16) . ?
N16 C64 1.463(18) 5_676 ?
N13 C77 1.432(16) . ?
N13 C61 1.367(18) . ?
N13 C60 1.410(18) . ?
N15 C78 1.434(15) . ?
N15 C63 1.373(16) . ?
N15 C62 1.456(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.372(14) . ?
O25 C63 1.212(14) . ?
C1 C2 1.482(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C98 H98 0.9800 . ?
O21 C61 1.213(14) . ?
N4 C34 1.329(18) . ?
N4 C35 1.300(18) . ?
C49 H49 0.9300 . ?
C49 C48 1.367(17) . ?
C3 H3 0.9300 . ?
C3 C2 1.407(14) . ?
C3 C4 1.379(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(16) . ?
C32 C29 1.500(14) . ?
C32 C36 1.378(17) . ?
C32 C33 1.404(14) . ?
C96 H96 0.9800 . ?
C96 C95 1.526(13) . ?
C38 C43 1.359(14) . ?
C38 C39 1.365(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.422(13) . ?
C6 C5 1.403(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.380(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.568(14) . ?
C50 C51 1.398(14) . ?
C50 C47 1.482(15) . ?
C50 C54 1.380(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.518(12) . ?
C42 H42 0.9300 . ?
C42 C41 1.395(15) . ?
C2 C7 1.365(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.368(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(15) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.398(15) . ?
C28 C27 1.373(15) . ?
C100 H100 0.9800 . ?
C7 H7 0.9300 . ?
C101 H101 0.9800 . ?
C101 C102 1.568(14) . ?
C78 H78 0.9800 . ?
C78 C77 1.524(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.357(17) . ?
C11 C12 1.382(15) . ?
C11 C14 1.494(15) . ?
C11 C10 1.397(16) . ?
C31 H31 0.9300 . ?
C31 C30 1.349(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(14) . ?
C51 H51 0.9300 . ?
C47 C48 1.398(14) . ?
C41 C44 1.515(14) . ?
C41 C40 1.355(15) . ?
C29 C30 1.370(14) . ?
C30 H30 0.9300 . ?
C55 N8 1.373(16) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.352(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.472(16) . ?
C14 C15 1.398(17) . ?
C14 C18 1.336(19) . ?
C102 H102 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C13 H13 0.9300 . ?
C57 N10 1.373(16) . ?
C5 C4 1.397(14) . ?
C77 H77 0.9800 . ?
C67 N20 1.353(15) . ?
C67 N19 1.382(17) . ?
C54 H54 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.532(13) . ?
C10 H10 0.9300 . ?
C69 N22 1.346(17) . ?
C69 N21 1.355(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C48 H48 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.49(2) . ?
C71 N22 1.428(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.419(18) . ?
C75 H75 0.9800 . ?
C75 C76 1.576(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(17) . ?
C34 H34 0.9300 . ?
C72 H72 0.9800 . ?
C72 N21 1.447(15) . ?
C72 N8 1.428(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(15) . ?
C40 H40 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.55(2) . ?
C73 N20 1.446(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.458(18) . ?
C74 H74 0.9800 . ?
C74 N19 1.449(16) . ?
C74 N10 1.466(15) . ?
N22 C70 1.440(19) . ?
N21 C68 1.433(19) . ?
N20 C68 1.413(17) . ?
N10 C58 1.426(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C35 H35 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C76 H76 0.9800 . ?
C18 H18 0.9300 . ?
C18 C17 1.40(2) . ?
C17 H17 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C95 H95 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.9(13) . . . . ?
U1 O12 C19 C20 148.4(7) . . . . ?
U1 O10 C1 O11 3.1(16) . . . . ?
U1 O10 C1 C2 -178.9(6) . . . . ?
U2 O13 C19 O12 -32.0(11) . . . . ?
U2 O13 C19 C20 145.8(7) . . . . ?
U2 O14 C37 O15 -2.5(9) . . . . ?
U2 O14 C37 C38 174.0(8) . . . . ?
U2 O15 C37 O14 2.5(10) . . . . ?
U2 O15 C37 C38 -174.1(7) . . . . ?
U3 O18 C55 N7 -90.2(14) . . . . ?
U3 O18 C55 N8 87.7(13) . . . . ?
O12 C19 C20 C25 -29.6(13) . . . . ?
O12 C19 C20 C21 156.0(9) . . . . ?
O13 C19 C20 C25 152.8(8) . . . . ?
O13 C19 C20 C21 -21.6(12) . . . . ?
O14 C37 C38 C43 -1.4(14) . . . . ?
O14 C37 C38 C39 179.3(10) . . . . ?
O10 C1 C2 C3 -174.7(10) . . . . ?
O10 C1 C2 C7 3.0(15) . . . . ?
O15 C37 C38 C43 175.2(10) . . . . ?
O15 C37 C38 C39 -4.1(14) . . . . ?
O18 C55 N8 C56 -9.7(17) . . . . ?
O18 C55 N8 C72 -172.0(11) . . . . ?
C19 C20 C25 C24 -173.0(9) . . . . ?
C19 C20 C21 C22 175.3(9) . . . . ?
O23 C67 N20 C73 -175.6(11) . . . . ?
O23 C67 N20 C68 -5(2) . . . . ?
O23 C67 N19 C66 2.1(19) . . . . ?
O23 C67 N19 C74 174.0(11) . . . . ?
N26 C97 C98 N34 -121.8(8) . . . . ?
N26 C97 C98 N25 -2.7(9) . . . . ?
N32 C96 C95 N28 -116.7(7) . . . . ?
N32 C96 C95 N31 3.2(9) . . . . ?
O11 C1 C2 C3 3.3(16) . . . . ?
O11 C1 C2 C7 -178.9(10) . . . . ?
N35 C99 C100 N23 120.7(9) . . . . ?
N35 C99 C100 N36 1.7(11) . . . . ?
N33 C97 C98 N34 -2.3(9) . . . . ?
N33 C97 C98 N25 116.8(8) . . . . ?
N1 C8 C5 C6 80.9(12) . . . . ?
N1 C8 C5 C4 -103.5(11) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
O22 C69 N22 C71 -179.1(11) . . . . ?
O22 C69 N22 C70 -22.8(19) . . . . ?
O22 C69 N21 C72 -173.3(11) . . . . ?
O22 C69 N21 C68 11.0(19) . . . . ?
N5 C49 C48 C47 -1.9(17) . . . . ?
N5 C45 C46 C47 -0.8(18) . . . . ?
N3 C31 C30 C29 3.2(19) . . . . ?
N3 C26 C23 C22 -78.4(12) . . . . ?
N3 C26 C23 C24 105.6(11) . . . . ?
N24 C99 C100 N23 0.8(11) . . . . ?
N24 C99 C100 N36 -118.2(9) . . . . ?
N18 C75 C76 N17 -0.5(12) . . . . ?
N18 C75 C76 N12 -120.2(10) . . . . ?
N18 C66 N19 C67 -108.0(14) . . . . ?
N18 C66 N19 C74 81.2(17) . . . . ?
N11 C75 C76 N17 119.8(10) . . . . ?
N11 C75 C76 N12 0.1(12) . . . . ?
O19 C57 N10 C74 -172.0(12) . . . . ?
O19 C57 N10 C58 -10.4(19) . . . . ?
N38 C101 C102 N37 -1.0(9) . . . . ?
N38 C101 C102 N30 119.2(8) . . . . ?
N29 C101 C102 N37 -122.2(8) . . . . ?
N29 C101 C102 N30 -1.9(10) . . . . ?
N6 C52 C51 C50 -4.3(18) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N27 C96 C95 N28 2.1(9) . . . . ?
N27 C96 C95 N31 122.0(7) . . . . ?
C37 C38 C43 C42 -179.9(10) . . . . ?
C37 C38 C39 C40 -179.9(11) . . . . ?
C97 N26 C83 N25 6.5(10) . . . . ?
C97 N26 C83 O28 -175.5(9) . . . . ?
C97 N26 C84 N27 -87.1(11) . . . . ?
C97 N33 C92 O32 175.8(10) . . . . ?
C97 N33 C92 N34 -5.3(11) . . . . ?
C97 N33 C91 N32 78.7(11) . . . . ?
C20 C25 C24 C23 -2.5(15) . . . . ?
N14 C78 C77 N16 112.2(10) . . . . ?
N14 C78 C77 N13 -8.0(11) . . . . ?
N7 C55 N8 C56 168.5(10) . . . . ?
N7 C55 N8 C72 6.2(13) . . . . ?
N7 C71 C72 N21 130.6(10) . . . . ?
N7 C71 C72 N8 9.2(12) . . . . ?
N7 C71 N22 C69 -118.0(12) . . . . ?
N7 C71 N22 C70 86.4(14) . . . . ?
N9 C56 N8 C55 120.5(11) . . . . ?
N9 C56 N8 C72 -79.4(13) . . . . ?
N9 C57 N10 C74 6.6(13) . . . . ?
N9 C57 N10 C58 168.2(10) . . . . ?
N9 C73 C74 N19 119.2(10) . . . . ?
N9 C73 C74 N10 -0.2(12) . . . . ?
N9 C73 N20 C67 -113.9(13) . . . . ?
N9 C73 N20 C68 75.9(15) . . . . ?
N15 C78 C77 N16 -7.1(12) . . . . ?
N15 C78 C77 N13 -127.2(10) . . . . ?
C25 C20 C21 C22 0.9(14) . . . . ?
C25 C24 C23 C22 1.0(15) . . . . ?
C25 C24 C23 C26 177.0(9) . . . . ?
C1 C2 C7 C6 -177.9(9) . . . . ?
C80 N37 C79 O26 -5.8(15) . . . . ?
C80 N37 C79 N38 172.8(8) . . . . ?
C80 N37 C102 N30 79.2(12) . . . . ?
C80 N37 C102 C101 -170.5(8) . . . . ?
C80 N23 C81 N24 -165.9(9) . . . . ?
C80 N23 C81 O27 11.3(17) . . . . ?
C80 N23 C100 N36 -84.3(13) . . . . ?
C80 N23 C100 C99 164.1(9) . . . . ?
C98 N34 C93 N35 -81.1(13) . . . . ?
C98 N34 C92 N33 3.8(12) . . . . ?
C98 N34 C92 O32 -177.5(11) . . . . ?
C98 N25 C83 N26 -8.5(11) . . . . ?
C98 N25 C83 O28 173.6(9) . . . . ?
C98 N25 C82 N24 89.4(12) . . . . ?
C81 N24 C99 N35 -112.2(10) . . . . ?
C81 N24 C99 C100 -1.8(11) . . . . ?
C81 N24 C82 N25 110.1(11) . . . . ?
C81 N23 C80 N37 -115.3(11) . . . . ?
C81 N23 C100 N36 112.1(10) . . . . ?
C81 N23 C100 C99 0.4(12) . . . . ?
C49 N5 C45 C46 1.6(16) . . . . ?
C49 N5 C44 C41 -82.0(12) . . . . ?
C3 C2 C7 C6 -0.2(15) . . . . ?
C45 N5 C49 C48 -0.3(16) . . . . ?
C45 N5 C44 C41 92.2(12) . . . . ?
C45 C46 C47 C50 179.4(11) . . . . ?
C45 C46 C47 C48 -1.3(17) . . . . ?
C32 C29 C30 C31 172.1(11) . . . . ?
C32 C36 C35 N4 -3(2) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C96 N32 C90 O31 -174.6(10) . . . . ?
C96 N32 C90 N31 4.7(10) . . . . ?
C96 N32 C91 N33 -86.2(11) . . . . ?
C96 N27 C85 O29 173.3(9) . . . . ?
C96 N27 C85 N28 -3.0(11) . . . . ?
C96 N27 C84 N26 77.8(11) . . . . ?
C83 N26 C97 N33 -115.0(8) . . . . ?
C83 N26 C97 C98 -2.1(10) . . . . ?
C83 N26 C84 N27 123.8(9) . . . . ?
C83 N25 C98 N34 118.5(9) . . . . ?
C83 N25 C98 C97 6.9(10) . . . . ?
C83 N25 C82 N24 -119.0(10) . . . . ?
C38 C43 C42 C41 0.1(18) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C86 N28 C85 O29 -10.3(15) . . . . ?
C86 N28 C85 N27 166.0(8) . . . . ?
C86 N28 C95 N31 81.5(11) . . . . ?
C86 N28 C95 C96 -164.5(8) . . . . ?
C86 N29 C87 N30 167.0(8) 7_676 . . . ?
C86 N29 C87 O30 -4.7(15) 7_676 . . . ?
C86 N29 C101 N38 82.0(11) 7_676 . . . ?
C86 N29 C101 C102 -166.6(8) 7_676 . . . ?
C93 N35 C99 N24 -83.8(12) . . . . ?
C93 N35 C99 C100 165.2(9) . . . . ?
C93 N35 C94 N36 -167.9(9) . . . . ?
C93 N35 C94 O33 11.5(19) . . . . ?
C93 N34 C98 N25 80.8(12) . . . . ?
C93 N34 C98 C97 -168.1(9) . . . . ?
C93 N34 C92 N33 170.9(9) . . . . ?
C93 N34 C92 O32 -10.3(18) . . . . ?
C90 N32 C96 N27 -115.7(9) . . . . ?
C90 N32 C96 C95 -4.9(10) . . . . ?
C90 N32 C91 N33 121.0(9) . . . . ?
C90 N31 C95 N28 112.8(9) . . . . ?
C90 N31 C95 C96 -0.6(10) . . . . ?
C90 N31 C89 N38 -108.8(10) . . . 7_676 ?
C6 C5 C4 C3 -1.4(15) . . . . ?
C43 C38 C39 C40 0.8(18) . . . . ?
C43 C42 C41 C44 -176.5(11) . . . . ?
C43 C42 C41 C40 0.3(18) . . . . ?
C99 N35 C93 N34 85.7(13) . . . . ?
C99 N35 C94 N36 -3.6(13) . . . . ?
C99 N35 C94 O33 175.8(12) . . . . ?
C99 N24 C81 O27 -175.2(10) . . . . ?
C99 N24 C81 N23 2.2(12) . . . . ?
C99 N24 C82 N25 -82.6(13) . . . . ?
C50 C47 C48 C49 -178.1(10) . . . . ?
C79 N37 C80 N23 112.9(10) . . . . ?
C79 N37 C102 N30 -111.6(10) . . . . ?
C79 N37 C102 C101 -1.3(10) . . . . ?
C79 N38 C101 N29 116.1(9) . . . . ?
C79 N38 C101 C102 3.0(10) . . . . ?
C8 N1 C9 C10 175.2(12) . . . . ?
C8 N1 C13 C12 -174.6(9) . . . . ?
C8 C5 C4 C3 -177.0(9) . . . . ?
C42 C41 C44 N5 105.0(12) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C2 C3 C4 C5 -0.4(16) . . . . ?
C52 N6 C53 C54 -1.5(18) . . . . ?
C46 C47 C48 C49 2.6(16) . . . . ?
C21 C22 C23 C24 1.5(14) . . . . ?
C21 C22 C23 C26 -174.5(9) . . . . ?
C21 C20 C25 C24 1.6(14) . . . . ?
C94 N35 C93 N34 -111.3(12) . . . . ?
C94 N35 C99 N24 112.1(10) . . . . ?
C94 N35 C99 C100 1.1(12) . . . . ?
C94 N36 C100 N23 -115.5(10) . . . . ?
C94 N36 C100 C99 -4.1(12) . . . . ?
C94 N36 C88 N30 117.1(12) . . . . ?
C28 C29 C30 C31 -5.3(18) . . . . ?
C87 N30 C88 N36 -114.4(11) . . . . ?
C87 N30 C102 N37 113.3(10) . . . . ?
C87 N30 C102 C101 0.8(10) . . . . ?
C87 N29 C101 N38 -108.7(9) . . . . ?
C87 N29 C101 C102 2.7(11) . . . . ?
C85 N28 C86 N29 117.1(10) . . . 7_676 ?
C85 N28 C95 N31 -118.0(9) . . . . ?
C85 N28 C95 C96 -4.0(10) . . . . ?
C85 N27 C96 N32 111.2(9) . . . . ?
C85 N27 C96 C95 0.4(10) . . . . ?
C85 N27 C84 N26 -115.2(10) . . . . ?
C100 N23 C80 N37 82.2(13) . . . . ?
C100 N23 C81 N24 -1.5(12) . . . . ?
C100 N23 C81 O27 175.7(11) . . . . ?
C100 N36 C94 N35 4.8(13) . . . . ?
C100 N36 C94 O33 -174.6(11) . . . . ?
C100 N36 C88 N30 -82.3(14) . . . . ?
C7 C6 C5 C8 178.0(9) . . . . ?
C7 C6 C5 C4 2.4(15) . . . . ?
C101 N38 C79 O26 174.6(9) . . . . ?
C101 N38 C79 N37 -4.0(11) . . . . ?
C101 N29 C87 N30 -2.3(11) . . . . ?
C101 N29 C87 O30 -174.0(10) . . . . ?
C78 N14 C61 N13 -6.3(12) . . . . ?
C78 N14 C61 O21 173.9(11) . . . . ?
C78 N14 C70 N22 76.3(16) . . . . ?
C78 N15 C63 N16 6.4(14) . . . . ?
C78 N15 C63 O25 -177.9(12) . . . . ?
C78 N15 C62 N7 -83.7(15) . . . . ?
C53 N6 C52 C51 3.9(18) . . . . ?
C59 N12 C76 N17 -113.5(12) . . . . ?
C59 N12 C76 C75 -2.4(13) . . . . ?
C59 N11 C75 N18 113.8(13) . . . . ?
C59 N11 C75 C76 2.3(13) . . . . ?
C59 N11 C58 N10 -110.9(13) . . . . ?
C11 C12 C13 N1 0.4(17) . . . . ?
C11 C14 C15 C16 174.8(10) . . . . ?
C11 C14 C18 C17 -173.7(13) . . . . ?
C31 N3 C27 C28 -1.9(17) . . . . ?
C31 N3 C26 C23 -54.5(13) . . . . ?
C12 C11 C14 C15 -160.2(11) . . . . ?
C12 C11 C14 C18 17.6(17) . . . . ?
C12 C11 C10 C9 5.3(18) . . . . ?
C51 C50 C47 C46 -42.9(16) . . . . ?
C51 C50 C47 C48 137.9(12) . . . . ?
C51 C50 C54 C53 -0.2(18) . . . . ?
C47 C50 C51 C52 178.3(10) . . . . ?
C47 C50 C54 C53 -176.2(11) . . . . ?
C29 C32 C36 C35 -174.4(12) . . . . ?
C29 C32 C33 C34 176.7(11) . . . . ?
C29 C28 C27 N3 -0.2(17) . . . . ?
C92 N33 C97 N26 117.7(9) . . . . ?
C92 N33 C97 C98 4.7(10) . . . . ?
C92 N33 C91 N32 -126.9(10) . . . . ?
C92 N34 C98 N25 -111.9(10) . . . . ?
C92 N34 C98 C97 -0.8(11) . . . . ?
C92 N34 C93 N35 113.1(12) . . . . ?
C55 N7 C71 C72 -6.1(13) . . . . ?
C55 N7 C71 N22 106.9(13) . . . . ?
C55 N7 C62 N15 -109.5(13) . . . . ?
C84 N26 C97 N33 93.0(10) . . . . ?
C84 N26 C97 C98 -154.1(8) . . . . ?
C84 N26 C83 N25 158.2(8) . . . . ?
C84 N26 C83 O28 -23.8(14) . . . . ?
C84 N27 C96 N32 -80.4(11) . . . . ?
C84 N27 C96 C95 168.9(8) . . . . ?
C84 N27 C85 O29 5.0(15) . . . . ?
C84 N27 C85 N28 -171.2(8) . . . . ?
C88 N30 C87 O30 8.5(15) . . . . ?
C88 N30 C87 N29 -163.5(9) . . . . ?
C88 N30 C102 N37 -82.8(12) . . . . ?
C88 N30 C102 C101 164.7(9) . . . . ?
C88 N36 C94 N35 167.2(10) . . . . ?
C88 N36 C94 O33 -12.2(18) . . . . ?
C88 N36 C100 N23 82.3(13) . . . . ?
C88 N36 C100 C99 -166.2(9) . . . . ?
C27 N3 C31 C30 0.5(17) . . . . ?
C27 N3 C26 C23 132.1(10) . . . . ?
C27 C28 C29 C32 -173.7(10) . . . . ?
C27 C28 C29 C30 3.7(17) . . . . ?
C9 N1 C8 C5 130.0(11) . . . . ?
C9 N1 C13 C12 3.8(16) . . . . ?
C44 N5 C49 C48 173.9(10) . . . . ?
C44 N5 C45 C46 -172.6(10) . . . . ?
C44 C41 C40 C39 176.6(12) . . . . ?
C56 N9 C57 O19 14.2(18) . . . . ?
C56 N9 C57 N10 -164.5(10) . . . . ?
C56 N9 C73 C74 161.7(11) . . . . ?
C56 N9 C73 N20 -86.3(14) . . . . ?
C14 C11 C12 C13 174.1(10) . . . . ?
C14 C11 C10 C9 -173.6(12) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C14 C18 C17 N2 -3(3) . . . . ?
C102 N37 C80 N23 -78.8(13) . . . . ?
C102 N37 C79 O26 -175.4(10) . . . . ?
C102 N37 C79 N38 3.2(11) . . . . ?
C102 N30 C87 O30 172.8(9) . . . . ?
C102 N30 C87 N29 0.8(11) . . . . ?
C102 N30 C88 N36 83.1(13) . . . . ?
C82 N24 C81 O27 -6.8(17) . . . . ?
C82 N24 C81 N23 170.5(9) . . . . ?
C82 N24 C99 N35 79.3(12) . . . . ?
C82 N24 C99 C100 -170.3(9) . . . . ?
C82 N25 C98 N34 -87.2(11) . . . . ?
C82 N25 C98 C97 161.1(8) . . . . ?
C82 N25 C83 N26 -162.2(9) . . . . ?
C82 N25 C83 O28 19.8(16) . . . . ?
C13 N1 C8 C5 -51.6(14) . . . . ?
C13 N1 C9 C10 -3.2(19) . . . . ?
C57 N9 C56 N8 -115.8(12) . . . . ?
C57 N9 C73 C74 4.3(13) . . . . ?
C57 N9 C73 N20 116.3(12) . . . . ?
C57 N10 C58 N11 110.8(13) . . . . ?
C5 C6 C7 C2 -1.7(15) . . . . ?
C77 N16 C63 N15 -11.5(14) . . . . ?
C77 N16 C63 O25 172.9(14) . . . . ?
C77 N13 C61 N14 0.5(13) . . . . ?
C77 N13 C61 O21 -179.7(11) . . . . ?
C77 N13 C60 N12 -83.7(15) . . . 5_676 ?
C61 N14 C78 N15 120.5(12) . . . . ?
C61 N14 C78 C77 9.0(12) . . . . ?
C61 N14 C70 N22 -127.4(12) . . . . ?
C61 N13 C77 N16 -107.5(13) . . . . ?
C61 N13 C77 C78 4.9(13) . . . . ?
C61 N13 C60 N12 113.9(13) . . . 5_676 ?
C67 N20 C68 N21 114.0(14) . . . . ?
C54 C50 C51 C52 2.2(16) . . . . ?
C54 C50 C47 C46 133.0(12) . . . . ?
C54 C50 C47 C48 -46.2(17) . . . . ?
C26 N3 C31 C30 -172.7(10) . . . . ?
C26 N3 C27 C28 171.4(10) . . . . ?
C10 C11 C12 C13 -4.8(16) . . . . ?
C10 C11 C14 C15 18.7(17) . . . . ?
C10 C11 C14 C18 -163.5(13) . . . . ?
C69 N22 C70 N14 122.6(13) . . . . ?
C69 N21 C68 N20 -99.3(16) . . . . ?
C60 N12 C59 N11 163.4(13) 5_676 . . . ?
C60 N12 C59 O20 -16(2) 5_676 . . . ?
C60 N12 C76 N17 85.6(15) 5_676 . . . ?
C60 N12 C76 C75 -163.3(11) 5_676 . . . ?
C60 N13 C77 N16 88.8(15) . . . . ?
C60 N13 C77 C78 -158.8(11) . . . . ?
C60 N13 C61 N14 164.6(10) . . . . ?
C60 N13 C61 O21 -15.6(19) . . . . ?
C71 N7 C55 O18 178.4(10) . . . . ?
C71 N7 C55 N8 0.3(13) . . . . ?
C71 N7 C62 N15 74.9(16) . . . . ?
C71 C72 N21 C69 -12.3(13) . . . . ?
C71 C72 N21 C68 163.4(11) . . . . ?
C71 C72 N8 C55 -9.9(13) . . . . ?
C71 C72 N8 C56 -171.9(10) . . . . ?
C71 N22 C70 N14 -84.1(15) . . . . ?
C91 N32 C96 N27 89.2(10) . . . . ?
C91 N32 C96 C95 -160.0(8) . . . . ?
C91 N32 C90 O31 -18.9(15) . . . . ?
C91 N32 C90 N31 160.4(8) . . . . ?
C91 N33 C97 N26 -85.0(10) . . . . ?
C91 N33 C97 C98 162.0(8) . . . . ?
C91 N33 C92 O32 19.1(16) . . . . ?
C91 N33 C92 N34 -162.1(9) . . . . ?
C63 N16 C77 N13 124.5(13) . . . . ?
C63 N16 C77 C78 11.7(13) . . . . ?
C63 N15 C78 N14 -110.7(13) . . . . ?
C63 N15 C78 C77 0.7(13) . . . . ?
C63 N15 C62 N7 117.1(14) . . . . ?
C36 C32 C29 C28 -159.3(12) . . . . ?
C36 C32 C29 C30 23.4(17) . . . . ?
C36 C32 C33 C34 0.8(18) . . . . ?
C65 N18 C75 N11 -114.1(13) . . . . ?
C65 N18 C75 C76 -4.0(14) . . . . ?
C65 N18 C66 N19 110.0(14) . . . . ?
C65 N17 C64 N16 -126.2(13) . . . 5_676 ?
C65 N17 C76 N12 117.0(13) . . . . ?
C65 N17 C76 C75 4.8(14) . . . . ?
C75 N18 C65 N17 7.1(14) . . . . ?
C75 N18 C65 O24 -173.7(12) . . . . ?
C75 N18 C66 N19 -91.1(15) . . . . ?
C75 N11 C59 N12 -4.1(14) . . . . ?
C75 N11 C59 O20 175.0(11) . . . . ?
C75 N11 C58 N10 78.7(15) . . . . ?
C33 C32 C29 C28 24.8(16) . . . . ?
C33 C32 C29 C30 -152.4(11) . . . . ?
C33 C32 C36 C35 1.5(19) . . . . ?
C34 N4 C35 C36 3(2) . . . . ?
C72 C71 N22 C69 -6.1(13) . . . . ?
C72 C71 N22 C70 -161.7(11) . . . . ?
C72 N21 C68 N20 85.6(16) . . . . ?
C39 C38 C43 C42 -0.6(17) . . . . ?
C40 C41 C44 N5 -71.7(15) . . . . ?
C73 N9 C56 N8 88.4(13) . . . . ?
C73 N9 C57 O19 171.8(11) . . . . ?
C73 N9 C57 N10 -6.8(13) . . . . ?
C73 C74 N19 C67 4.9(13) . . . . ?
C73 C74 N19 C66 176.6(11) . . . . ?
C73 C74 N10 C57 -3.9(13) . . . . ?
C73 C74 N10 C58 -164.8(11) . . . . ?
C73 N20 C68 N21 -76.7(17) . . . . ?
C15 C14 C18 C17 4(2) . . . . ?
C66 N18 C65 N17 167.3(12) . . . . ?
C66 N18 C65 O24 -14(2) . . . . ?
C66 N18 C75 N11 85.1(15) . . . . ?
C66 N18 C75 C76 -164.8(11) . . . . ?
C74 C73 N20 C67 -1.0(12) . . . . ?
C74 C73 N20 C68 -171.3(12) . . . . ?
C74 N10 C58 N11 -89.8(14) . . . . ?
N22 C69 N21 C72 9.1(14) . . . . ?
N22 C69 N21 C68 -166.6(11) . . . . ?
N22 C71 C72 N21 10.7(12) . . . . ?
N22 C71 C72 N8 -110.6(10) . . . . ?
N21 C69 N22 C71 -1.6(13) . . . . ?
N21 C69 N22 C70 154.7(11) . . . . ?
N21 C72 N8 C55 -123.1(13) . . . . ?
N21 C72 N8 C56 74.8(16) . . . . ?
N8 C72 N21 C69 102.1(14) . . . . ?
N8 C72 N21 C68 -82.2(16) . . . . ?
N20 C67 N19 C66 -177.6(11) . . . . ?
N20 C67 N19 C74 -5.7(13) . . . . ?
N20 C73 C74 N19 -2.3(12) . . . . ?
N20 C73 C74 N10 -121.7(9) . . . . ?
N19 C67 N20 C73 4.1(13) . . . . ?
N19 C67 N20 C68 174.5(12) . . . . ?
N19 C74 N10 C57 -116.3(13) . . . . ?
N19 C74 N10 C58 82.8(15) . . . . ?
N10 C74 N19 C67 116.5(13) . . . . ?
N10 C74 N19 C66 -71.8(16) . . . . ?
C64 N17 C65 N18 -163.0(11) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C76 N12 -87.9(15) . . . . ?
C64 N17 C76 C75 159.8(12) . . . . ?
C64 N16 C77 N13 -87.3(15) 5_676 . . . ?
C64 N16 C77 C78 159.9(11) 5_676 . . . ?
C64 N16 C63 N15 -161.2(11) 5_676 . . . ?
C64 N16 C63 O25 23(2) 5_676 . . . ?
C62 N7 C55 O18 2.3(18) . . . . ?
C62 N7 C55 N8 -175.9(10) . . . . ?
C62 N7 C71 C72 169.9(11) . . . . ?
C62 N7 C71 N22 -77.0(15) . . . . ?
C62 N15 C78 N14 88.0(14) . . . . ?
C62 N15 C78 C77 -160.6(11) . . . . ?
C62 N15 C63 N16 167.1(12) . . . . ?
C62 N15 C63 O25 -17(2) . . . . ?
C70 N14 C78 N15 -81.8(15) . . . . ?
C70 N14 C78 C77 166.7(11) . . . . ?
C70 N14 C61 N13 -165.5(11) . . . . ?
C70 N14 C61 O21 14.7(18) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C58 N11 C59 N12 -175.6(10) . . . . ?
C58 N11 C59 O20 3.6(19) . . . . ?
C58 N11 C75 N18 -75.0(15) . . . . ?
C58 N11 C75 C76 173.6(10) . . . . ?
C76 N17 C65 N18 -7.4(14) . . . . ?
C76 N17 C65 O24 173.4(12) . . . . ?
C76 N17 C64 N16 80.7(16) . . . 5_676 ?
C76 N12 C59 N11 4.1(14) . . . . ?
C76 N12 C59 O20 -175.1(11) . . . . ?
C18 C14 C15 C16 -3.1(18) . . . . ?
C17 N2 C16 C15 1(2) . . . . ?
C16 N2 C17 C18 0(3) . . . . ?
C4 C3 C2 C1 179.0(10) . . . . ?
C4 C3 C2 C7 1.2(16) . . . . ?
C95 N28 C86 N29 -84.3(11) . . . 7_676 ?
C95 N28 C85 O29 -171.8(9) . . . . ?
C95 N28 C85 N27 4.5(10) . . . . ?
C95 N31 C90 N32 -2.4(11) . . . . ?
C95 N31 C90 O31 176.9(10) . . . . ?
C95 N31 C89 N38 84.4(11) . . . 7_676 ?
C89 N31 C90 N32 -170.7(8) . . . . ?
C89 N31 C90 O31 8.6(16) . . . . ?
C89 N31 C95 N28 -79.4(11) . . . . ?
C89 N31 C95 C96 167.1(8) . . . . ?
C89 N38 C79 O26 14.2(15) 7_676 . . . ?
C89 N38 C79 N37 -164.3(8) 7_676 . . . ?
C89 N38 C101 N29 -83.6(11) 7_676 . . . ?
C89 N38 C101 C102 163.3(8) 7_676 . . . ?
C23 C22 C21 C20 -2.4(14) . . . . ?
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 -0.389 0.250 1046.2 170.6 ?
2 0.000 -0.166 0.750 1046.2 170.5 ?
3 0.188 0.333 0.186 53.7 24.9 ?
4 0.188 0.667 0.686 53.7 28.6 ?
5 0.183 0.140 0.913 9.1 0.0 ?
6 0.183 0.860 0.413 9.1 0.0 ?
7 0.500 -0.162 0.750 1046.2 170.5 ?
8 0.500 0.123 0.250 1046.2 170.6 ?
9 0.312 0.167 0.814 53.7 27.0 ?
10 0.312 0.833 0.314 53.7 23.4 ?
11 0.317 0.360 0.087 9.1 0.8 ?
12 0.317 0.640 0.587 9.1 0.8 ?
13 0.688 0.167 0.686 53.7 28.6 ?
14 0.688 0.833 0.186 53.7 24.9 ?
15 0.683 0.360 0.413 9.1 0.0 ?
16 0.683 0.640 0.913 9.1 0.0 ?
17 0.812 0.333 0.314 53.7 23.4 ?
18 0.812 0.667 0.814 53.7 27.0 ?
19 0.817 0.140 0.587 9.1 0.8 ?
20 0.817 0.860 0.087 9.1 0.8 ?
