#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569127.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_1569127
loop_
_publ_author_name
'Jin, Qiu-Yan'
'Liang, Yuan-Yuan'
'Zhang, Zhi-Hui'
'Meng, Liao'
'Geng, Jun-Shan'
'Hu, Kong-Qiu'
'Yu, Ji-Pan'
'Chai, Zhi-Fang'
'Mei, Lei'
'Shi, Wei-Qun'
_publ_section_title
;
 Colossal negative thermal expansion in a cucurbit[8]uril-enabled
 uranyl-organic polythreading framework via thermally induced
 relaxation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6330
_journal_page_last               6340
_journal_paper_doi               10.1039/d3sc01343j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H188 N76 O66 U6'
_chemical_formula_weight         6188.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.454(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.442(7)
_cell_length_b                   17.173(2)
_cell_length_c                   36.609(8)
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    260
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      2.691
_cell_volume                     25507(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      260.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            155455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         2.413
_exptl_absorpt_coefficient_mu    3.888
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0745 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8247.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         3.833
_refine_diff_density_min         -4.177
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         29290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0415
_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)+(0.0306P)²+264.2697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23722
_reflns_number_total             29290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_260K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        25506(8)
_cod_database_code               1569127
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
2.b Ternary CH refined with riding coordinates:
 C95(H95), C98(H98), C96(H96), C97(H97), C101(H101), C102(H102), C100(H100),
 C99(H99), C71(H71), C77(H77), C78(H78), C73(H73), C74(H74), C72(H72), C75(H75),
  C76(H76)
2.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C8(H8A,H8B), C86(H86A,H86B), C93(H93A,H93B), C91(H91A,H91B),
 C80(H80A,H80B), C84(H84A,H84B), C26(H26A,H26B), C88(H88A,H88B), C82(H82A,H82B),
  C44(H44A,H44B), C60(H60A,H60B), C56(H56A,H56B), C62(H62A,H62B), C58(H58A,
 H58B), C70(H70A,H70B), C68(H68A,H68B), C66(H66A,H66B), C64(H64A,H64B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C24(H24), C21(H21), C4(H4), C25(H25), C28(H28), C27(H27), C7(H7),
 C52(H52), C43(H43), C51(H51), C30(H30), C6(H6), C53(H53), C46(H46), C13(H13),
 C39(H39), C42(H42), C31(H31), C12(H12), C45(H45), C54(H54), C10(H10), C9(H9),
 C36(H36), C49(H49), C18(H18), C33(H33), C40(H40), C34(H34), C15(H15), C17(H17),
  C35(H35), C48(H48), C16(H16), C22(H22)
;
_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 0.66990(2) 0.14290(2) 0.15872(2) 0.02842(5) Uani 1 1 d . . . . .
U2 U 0.65721(2) -0.06236(2) 0.21077(2) 0.02971(5) Uani 1 1 d . . . . .
U3 U 0.59204(2) 0.08551(2) 0.14176(2) 0.05318(7) Uani 1 1 d . . . . .
O22 O 0.42056(12) 0.3405(3) 0.0186(2) 0.0880(19) Uani 1 1 d . . . . .
O10 O 0.65923(9) 0.2586(2) 0.11484(12) 0.0394(8) Uani 1 1 d . . . . .
O14 O 0.68781(9) -0.1798(2) 0.26062(13) 0.0390(8) Uani 1 1 d . . . . .
O7 O 0.64416(8) 0.0471(2) 0.17003(14) 0.0411(9) Uani 1 1 d . . . . .
O2 O 0.67518(10) 0.1999(2) 0.20340(13) 0.0416(9) Uani 1 1 d . . . . .
O15 O 0.64078(9) -0.1499(2) 0.24810(14) 0.0456(9) Uani 1 1 d . . . . .
O12 O 0.71768(8) 0.0668(2) 0.21735(12) 0.0376(8) Uani 1 1 d . . . . .
O13 O 0.70689(9) -0.0581(2) 0.21849(14) 0.0422(9) Uani 1 1 d . . . . .
O8 O 0.61312(9) 0.1694(2) 0.11599(14) 0.0450(9) Uani 1 1 d . . . . .
O1 O 0.66699(9) 0.0888(2) 0.11507(13) 0.0437(9) Uani 1 1 d . . . . .
O3 O 0.63997(10) -0.1245(2) 0.16271(13) 0.0484(10) Uani 1 1 d . . . . .
O4 O 0.67618(11) -0.0054(2) 0.26077(15) 0.0510(10) Uani 1 1 d . . . . .
O16 O 0.72230(9) 0.2008(3) 0.18058(14) 0.0546(11) Uani 1 1 d . . . . .
H16A H 0.719910 0.219034 0.156915 0.082 Uiso 1 1 d R U . . .
H16B H 0.736890 0.164774 0.190125 0.082 Uiso 1 1 d R U . . .
O9 O 0.60420(10) -0.0270(3) 0.18457(18) 0.0667(14) Uani 1 1 d . . . . .
O31 O 0.79024(10) 0.9343(2) 0.15891(15) 0.0500(10) Uani 1 1 d . . . . .
O6 O 0.60667(11) 0.1448(3) 0.19104(16) 0.0593(12) Uani 1 1 d . . . . .
O28 O 0.76750(10) 0.5263(2) 0.12089(14) 0.0484(10) Uani 1 1 d . . . . .
O27 O 0.79916(11) 0.4386(3) 0.05644(15) 0.0553(11) Uani 1 1 d . . . . .
O26 O 0.77475(10) 0.4530(2) -0.06327(14) 0.0483(10) Uani 1 1 d . . . . .
N26 N 0.79217(10) 0.6253(2) 0.17406(14) 0.0343(9) Uani 1 1 d . . . . .
N38 N 0.80014(11) 0.5320(3) -0.08517(15) 0.0386(10) Uani 1 1 d . . . . .
O29 O 0.69948(9) 0.6561(2) 0.10643(14) 0.0443(9) Uani 1 1 d . . . . .
N23 N 0.84473(11) 0.4807(3) 0.06199(15) 0.0410(10) Uani 1 1 d . . . . .
N3 N 0.88602(10) -0.0862(3) 0.36425(15) 0.0395(10) Uani 1 1 d . . . . .
N29 N 0.66260(11) 0.8579(3) 0.06231(15) 0.0393(10) Uani 1 1 d . . . . .
O30 O 0.63498(11) 0.7666(2) 0.00473(15) 0.0568(11) Uani 1 1 d . . . . .
O18 O 0.54911(10) 0.1889(3) 0.09702(18) 0.0666(14) Uani 1 1 d . . . . .
N28 N 0.70664(11) 0.7854(2) 0.12803(15) 0.0369(9) Uani 1 1 d . . . . .
O32 O 0.86228(11) 0.7997(2) 0.18361(17) 0.0577(11) Uani 1 1 d . . . . .
O33 O 0.89151(12) 0.7162(3) 0.11572(16) 0.0603(12) Uani 1 1 d . . . . .
N33 N 0.82990(11) 0.7337(2) 0.19851(15) 0.0361(9) Uani 1 1 d . . . . .
N2 N 0.7738(2) 0.7081(4) -0.0512(3) 0.086(2) Uani 1 1 d . . . . .
O11 O 0.61472(12) 0.2284(3) 0.04611(16) 0.0723(15) Uani 1 1 d . . . . .
N32 N 0.78640(11) 0.8161(2) 0.18584(15) 0.0375(10) Uani 1 1 d . . . . .
N18 N 0.51088(16) 0.6021(5) 0.1699(3) 0.083(2) Uani 1 1 d . . . . .
N11 N 0.56876(15) 0.5637(4) 0.2071(2) 0.0722(18) Uani 1 1 d . . . . .
N12 N 0.57619(14) 0.6673(4) 0.1785(2) 0.0759(19) Uani 1 1 d . . . . .
O5 O 0.57357(12) 0.0305(3) 0.09200(19) 0.0774(15) Uani 1 1 d . . . . .
N37 N 0.82981(12) 0.4879(3) -0.01408(15) 0.0414(10) Uani 1 1 d . . . . .
N17 N 0.51868(16) 0.7032(4) 0.1397(3) 0.082(2) Uani 1 1 d . . . . .
N34 N 0.86150(12) 0.6656(3) 0.18713(17) 0.0451(11) Uani 1 1 d . . . . .
N16 N 0.52097(14) 0.7864(4) 0.0870(3) 0.079(2) Uani 1 1 d . . . . .
N35 N 0.87922(12) 0.6124(3) 0.14374(17) 0.0451(11) Uani 1 1 d . . . . .
N13 N 0.57829(15) 0.7475(4) 0.1258(3) 0.079(2) Uani 1 1 d . . . . .
N14 N 0.57205(14) 0.7791(4) 0.0624(3) 0.080(2) Uani 1 1 d . . . . .
O19 O 0.58056(12) 0.3588(3) 0.18479(19) 0.0699(14) Uani 1 1 d . . . . .
N4 N 1.02217(15) -0.0167(5) 0.5913(2) 0.079(2) Uani 1 1 d . . . . .
N31 N 0.74347(11) 0.8972(2) 0.15174(15) 0.0375(10) Uani 1 1 d . . . . .
N15 N 0.51823(14) 0.8361(4) 0.0284(3) 0.081(2) Uani 1 1 d . . . . .
N27 N 0.74962(10) 0.7059(2) 0.16556(15) 0.0361(9) Uani 1 1 d . . . . .
N6 N 0.72603(14) -0.2634(3) 0.61457(18) 0.0565(13) Uani 1 1 d . . . . .
N36 N 0.88172(12) 0.5917(3) 0.08589(16) 0.0455(11) Uani 1 1 d . . . . .
N24 N 0.84282(12) 0.5005(3) 0.12023(16) 0.0450(11) Uani 1 1 d . . . . .
N1 N 0.66340(11) 0.5924(3) -0.00298(16) 0.0406(10) Uani 1 1 d . . . . .
N30 N 0.63460(12) 0.8977(3) -0.00920(16) 0.0442(11) Uani 1 1 d . . . . .
C37 C 0.66540(12) -0.1944(3) 0.26569(17) 0.0352(11) Uani 1 1 d . . . . .
O23 O 0.43886(13) 0.4586(4) 0.1093(2) 0.0832(17) Uani 1 1 d . . . . .
C95 C 0.73273(13) 0.8330(3) 0.16546(18) 0.0359(11) Uani 1 1 d . . . . .
H95 H 0.726881 0.850348 0.185328 0.043 Uiso 1 1 calc R U . . .
N25 N 0.82275(11) 0.5575(3) 0.15965(15) 0.0398(10) Uani 1 1 d . . . . .
O17 O 0.54253(12) 0.0545(3) 0.1396(2) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.530579 0.094973 0.131671 0.140 Uiso 1 1 d R U . . .
H17B H 0.548749 0.045153 0.166451 0.140 Uiso 1 1 d R U . . .
C98 C 0.84676(13) 0.6065(3) 0.19805(18) 0.0368(11) Uani 1 1 d . . . . .
H98 H 0.863447 0.575483 0.224496 0.044 Uiso 1 1 calc R U . . .
N5 N 0.68276(15) -0.4348(3) 0.41190(19) 0.0518(13) Uani 1 1 d . . . . .
N22 N 0.44220(13) 0.2265(4) 0.0125(3) 0.080(2) Uani 1 1 d . . . . .
N7 N 0.49430(14) 0.1594(4) 0.0466(3) 0.075(2) Uani 1 1 d . . . . .
N8 N 0.51103(13) 0.2163(3) 0.1108(2) 0.0702(18) Uani 1 1 d . . . . .
C96 C 0.76273(12) 0.7782(3) 0.19056(17) 0.0351(11) Uani 1 1 d . . . . .
H96 H 0.771538 0.771736 0.222509 0.042 Uiso 1 1 calc R U . . .
C20 C 0.76219(11) -0.0228(3) 0.25332(15) 0.0286(9) Uani 1 1 d . . . . .
C1 C 0.63739(14) 0.2732(3) 0.0728(2) 0.0430(13) Uani 1 1 d . . . . .
C97 C 0.82533(12) 0.6541(3) 0.20726(17) 0.0332(10) Uani 1 1 d . . . . .
H97 H 0.832363 0.647191 0.238426 0.040 Uiso 1 1 calc R U . . .
O20 O 0.60957(11) 0.5592(3) 0.19708(18) 0.0715(14) Uani 1 1 d . . . . .
C3 C 0.61466(14) 0.3751(3) 0.01160(19) 0.0442(13) Uani 1 1 d . . . . .
H3 H 0.597622 0.340941 -0.008061 0.053 Uiso 1 1 calc R U . . .
C81 C 0.82612(14) 0.4701(3) 0.0774(2) 0.0436(13) Uani 1 1 d . . . . .
C24 C 0.81528(13) -0.0001(3) 0.26951(18) 0.0407(12) Uani 1 1 d . . . . .
H24 H 0.828993 0.030431 0.266284 0.049 Uiso 1 1 calc R U . . .
C21 C 0.77458(12) -0.0914(3) 0.27869(17) 0.0341(10) Uani 1 1 d . . . . .
H21 H 0.760870 -0.122453 0.281682 0.041 Uiso 1 1 calc R U . . .
O21 O 0.60879(11) 0.6808(3) 0.1088(2) 0.093(2) Uani 1 1 d . . . . .
C89 C 0.72567(14) 0.9699(3) 0.13328(18) 0.0406(12) Uani 1 1 d . . . . .
H89A H 0.716095 0.983492 0.148862 0.049 Uiso 1 1 calc R U . . .
H89B H 0.741202 1.010542 0.139520 0.049 Uiso 1 1 calc R U . . .
C8 C 0.64060(15) 0.5815(3) 0.0099(2) 0.0471(14) Uani 1 1 d . . . . .
H8A H 0.618329 0.593475 -0.016201 0.056 Uiso 1 1 calc R U . . .
H8B H 0.646464 0.618316 0.033709 0.056 Uiso 1 1 calc R U . . .
C86 C 0.67220(13) 0.8075(3) 0.0998(2) 0.0420(12) Uani 1 1 d . . . . .
H86A H 0.658906 0.760640 0.087922 0.050 Uiso 1 1 calc R U . . .
H86B H 0.667293 0.833549 0.118698 0.050 Uiso 1 1 calc R U . . .
C90 C 0.77478(14) 0.8871(3) 0.16445(18) 0.0383(11) Uani 1 1 d . . . . .
C4 C 0.61585(14) 0.4481(3) -0.00343(19) 0.0437(13) Uani 1 1 d . . . . .
H4 H 0.599755 0.462601 -0.033361 0.052 Uiso 1 1 calc R U . . .
C101 C 0.83299(13) 0.5592(3) -0.06655(18) 0.0356(11) Uani 1 1 d . . . . .
H101 H 0.841106 0.536709 -0.082819 0.043 Uiso 1 1 calc R U . . .
C87 C 0.64376(13) 0.8327(3) 0.0183(2) 0.0413(12) Uani 1 1 d . . . . .
C79 C 0.79898(14) 0.4872(3) -0.05516(19) 0.0389(12) Uani 1 1 d . . . . .
C25 C 0.78296(12) 0.0231(3) 0.24925(18) 0.0352(11) Uani 1 1 d . . . . .
H25 H 0.775232 0.069399 0.232931 0.042 Uiso 1 1 calc R U . . .
C83 C 0.79150(13) 0.5651(3) 0.14856(18) 0.0365(11) Uani 1 1 d . . . . .
C29 C 0.93604(12) -0.0640(3) 0.45545(19) 0.0408(12) Uani 1 1 d . . . . .
C28 C 0.93015(14) -0.1362(3) 0.4353(2) 0.0485(14) Uani 1 1 d . . . . .
H28 H 0.943151 -0.178424 0.452588 0.058 Uiso 1 1 calc R U . . .
C27 C 0.90532(13) -0.1462(3) 0.3899(2) 0.0447(13) Uani 1 1 d . . . . .
H27 H 0.901824 -0.195009 0.376725 0.054 Uiso 1 1 calc R U . . .
C102 C 0.64641(13) 0.9695(3) 0.01664(19) 0.0403(12) Uani 1 1 d . . . . .
H102 H 0.628141 1.002948 0.009440 0.048 Uiso 1 1 calc R U . . .
C7 C 0.66408(13) 0.4039(3) 0.08568(19) 0.0406(12) Uani 1 1 d . . . . .
H7 H 0.680413 0.389087 0.115466 0.049 Uiso 1 1 calc R U . . .
C2 C 0.63913(12) 0.3527(3) 0.05638(17) 0.0339(10) Uani 1 1 d . . . . .
C52 C 0.70193(18) -0.2344(4) 0.5740(2) 0.0567(16) Uani 1 1 d . . . . .
H52 H 0.690612 -0.190536 0.572740 0.068 Uiso 1 1 calc R U . . .
C43 C 0.69398(15) -0.3155(3) 0.3110(2) 0.0470(14) Uani 1 1 d . . . . .
H43 H 0.710750 -0.306849 0.307870 0.056 Uiso 1 1 calc R U . . .
C100 C 0.87671(14) 0.5147(3) 0.09657(19) 0.0425(12) Uani 1 1 d . . . . .
H100 H 0.894766 0.479484 0.104754 0.051 Uiso 1 1 calc R U . . .
C51 C 0.69322(17) -0.2672(4) 0.5337(2) 0.0545(16) Uani 1 1 d . . . . .
H51 H 0.676248 -0.245962 0.505920 0.065 Uiso 1 1 calc R U . . .
O24 O 0.46550(13) 0.6545(4) 0.1042(2) 0.0924(19) Uani 1 1 d . . . . .
C92 C 0.85243(14) 0.7391(3) 0.18937(19) 0.0429(13) Uani 1 1 d . . . . .
C99 C 0.87514(14) 0.5282(3) 0.13702(19) 0.0414(12) Uani 1 1 d . . . . .
H99 H 0.892525 0.499729 0.164169 0.050 Uiso 1 1 calc R U . . .
C47 C 0.70079(16) -0.3699(3) 0.4925(2) 0.0471(14) Uani 1 1 d . . . . .
C30 C 0.91474(14) -0.0035(3) 0.4282(2) 0.0467(14) Uani 1 1 d . . . . .
H30 H 0.917220 0.045306 0.440880 0.056 Uiso 1 1 calc R U . . .
C41 C 0.67007(18) -0.3948(3) 0.3383(2) 0.0503(15) Uani 1 1 d . . . . .
C6 C 0.66475(14) 0.4774(3) 0.07067(19) 0.0426(12) Uani 1 1 d . . . . .
H6 H 0.681343 0.512080 0.090806 0.051 Uiso 1 1 calc R U . . .
C32 C 0.96505(14) -0.0495(4) 0.5034(2) 0.0474(14) Uani 1 1 d . . . . .
C11 C 0.70562(16) 0.6282(3) -0.0257(2) 0.0467(13) Uani 1 1 d . . . . .
C50 C 0.71008(15) -0.3320(4) 0.5352(2) 0.0473(13) Uani 1 1 d . . . . .
C93 C 0.88902(15) 0.6487(4) 0.1860(2) 0.0496(15) Uani 1 1 d . . . . .
H93A H 0.904172 0.614427 0.211054 0.060 Uiso 1 1 calc R U . . .
H93B H 0.900623 0.696814 0.190163 0.060 Uiso 1 1 calc R U . . .
C53 C 0.74197(16) -0.3261(4) 0.6157(2) 0.0608(17) Uani 1 1 d . . . . .
H53 H 0.758444 -0.347044 0.643886 0.073 Uiso 1 1 calc R U . . .
C19 C 0.72670(12) -0.0022(3) 0.22791(15) 0.0336(11) Uani 1 1 d . . . . .
C14 C 0.72893(17) 0.6532(3) -0.0355(2) 0.0499(15) Uani 1 1 d . . . . .
C46 C 0.66821(16) -0.3817(4) 0.4567(2) 0.0527(15) Uani 1 1 d . . . . .
H46 H 0.651750 -0.367169 0.459543 0.063 Uiso 1 1 calc R U . . .
C91 C 0.82124(13) 0.7995(3) 0.21432(19) 0.0385(12) Uani 1 1 d . . . . .
H91A H 0.828295 0.788928 0.244920 0.046 Uiso 1 1 calc R U . . .
H91B H 0.833054 0.845141 0.215508 0.046 Uiso 1 1 calc R U . . .
C80 C 0.83829(16) 0.4391(3) 0.02318(19) 0.0456(13) Uani 1 1 d . . . . .
H80A H 0.857706 0.409028 0.032716 0.055 Uiso 1 1 calc R U . . .
H80B H 0.820409 0.402640 0.012729 0.055 Uiso 1 1 calc R U . . .
C94 C 0.88479(14) 0.6480(4) 0.1151(2) 0.0454(13) Uani 1 1 d . . . . .
C13 C 0.69549(14) 0.5772(3) 0.0259(2) 0.0459(13) Uani 1 1 d . . . . .
H13 H 0.703594 0.554554 0.053850 0.055 Uiso 1 1 calc R U . . .
C84 C 0.76716(13) 0.6320(3) 0.18153(19) 0.0365(11) Uani 1 1 d . . . . .
H84A H 0.777429 0.626746 0.213741 0.044 Uiso 1 1 calc R U . . .
H84B H 0.751490 0.589738 0.165926 0.044 Uiso 1 1 calc R U . . .
C85 C 0.71677(13) 0.7104(3) 0.13039(18) 0.0362(11) Uani 1 1 d . . . . .
C26 C 0.86177(12) -0.0969(4) 0.31397(19) 0.0471(14) Uani 1 1 d . . . . .
H26A H 0.860647 -0.151816 0.306984 0.057 Uiso 1 1 calc R U . . .
H26B H 0.869773 -0.069469 0.299131 0.057 Uiso 1 1 calc R U . . .
O25 O 0.46999(12) 0.8020(4) 0.0186(2) 0.094(2) Uani 1 1 d . . . . .
C88 C 0.60805(14) 0.8941(4) -0.05681(19) 0.0499(15) Uani 1 1 d . . . . .
H88A H 0.591506 0.932274 -0.063637 0.060 Uiso 1 1 calc R U . . .
H88B H 0.597890 0.843032 -0.063743 0.060 Uiso 1 1 calc R U . . .
C39 C 0.64176(15) -0.2811(4) 0.2944(2) 0.0554(16) Uani 1 1 d . . . . .
H39 H 0.623604 -0.248078 0.280684 0.067 Uiso 1 1 calc R U . . .
C42 C 0.69541(18) -0.3796(4) 0.3352(2) 0.0560(17) Uani 1 1 d . . . . .
H42 H 0.713619 -0.412449 0.349352 0.067 Uiso 1 1 calc R U . . .
C31 C 0.89019(14) -0.0157(3) 0.3830(2) 0.0466(14) Uani 1 1 d . . . . .
H31 H 0.876319 0.025156 0.365126 0.056 Uiso 1 1 calc R U . . .
C12 C 0.71675(15) 0.5939(4) 0.0156(2) 0.0474(14) Uani 1 1 d . . . . .
H12 H 0.739014 0.582312 0.036447 0.057 Uiso 1 1 calc R U . . .
C82 C 0.83243(15) 0.4876(3) 0.1488(2) 0.0450(13) Uani 1 1 d . . . . .
H82A H 0.814018 0.451586 0.133723 0.054 Uiso 1 1 calc R U . . .
H82B H 0.850346 0.463349 0.176855 0.054 Uiso 1 1 calc R U . . .
C45 C 0.65983(18) -0.4146(4) 0.4172(2) 0.0562(16) Uani 1 1 d . . . . .
H45 H 0.637724 -0.422997 0.393636 0.067 Uiso 1 1 calc R U . . .
C54 C 0.73538(16) -0.3614(4) 0.5775(2) 0.0570(16) Uani 1 1 d . . . . .
H54 H 0.747611 -0.404223 0.579854 0.068 Uiso 1 1 calc R U . . .
C55 C 0.52048(15) 0.1885(4) 0.0855(3) 0.066(2) Uani 1 1 d . . . . .
C44 C 0.6725(2) -0.4645(3) 0.3662(2) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.651284 -0.490539 0.350570 0.077 Uiso 1 1 calc R U . . .
H44B H 0.688548 -0.501563 0.370343 0.077 Uiso 1 1 calc R U . . .
C10 C 0.67197(19) 0.6410(5) -0.0562(3) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.663137 0.661517 -0.084774 0.089 Uiso 1 1 calc R U . . .
C61 C 0.58848(16) 0.7312(4) 0.1004(3) 0.080(3) Uani 1 1 d . . . . .
C71 C 0.46451(16) 0.1665(4) 0.0436(4) 0.082(3) Uani 1 1 d . . . . .
H71 H 0.453236 0.116240 0.036667 0.099 Uiso 1 1 calc R U . . .
C9 C 0.65175(18) 0.6231(5) -0.0437(3) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.629259 0.632483 -0.064240 0.085 Uiso 1 1 calc R U . . .
C38 C 0.66772(13) -0.2645(3) 0.29150(17) 0.0349(11) Uani 1 1 d . . . . .
C36 C 0.96636(16) 0.0126(5) 0.5279(2) 0.0635(19) Uani 1 1 d . . . . .
H36 H 0.948298 0.045416 0.515879 0.076 Uiso 1 1 calc R U . . .
C59 C 0.58722(17) 0.5928(5) 0.1944(2) 0.067(2) Uani 1 1 d . . . . .
C60 C 0.59506(18) 0.7218(5) 0.1725(3) 0.091(3) Uani 1 1 d . . . . .
H60A H 0.615801 0.697727 0.182668 0.109 Uiso 1 1 calc R U . . .
H60B H 0.600046 0.766952 0.191487 0.109 Uiso 1 1 calc R U . . .
C49 C 0.7147(2) -0.4251(4) 0.4458(3) 0.063(2) Uani 1 1 d . . . . .
H49 H 0.730492 -0.439782 0.441594 0.076 Uiso 1 1 calc R U . . .
C69 C 0.43766(16) 0.2820(5) 0.0351(3) 0.076(2) Uani 1 1 d . . . . .
C56 C 0.53413(17) 0.2366(5) 0.1577(3) 0.082(3) Uani 1 1 d . . . . .
H56A H 0.556292 0.229069 0.166611 0.099 Uiso 1 1 calc R U . . .
H56B H 0.531140 0.201588 0.175813 0.099 Uiso 1 1 calc R U . . .
C57 C 0.55653(17) 0.3684(5) 0.1846(3) 0.0652(19) Uani 1 1 d . . . . .
C18 C 0.7607(2) 0.6260(5) -0.0111(3) 0.077(2) Uani 1 1 d . . . . .
H18 H 0.767959 0.588329 0.011270 0.093 Uiso 1 1 calc R U . . .
C63 C 0.50014(18) 0.8078(4) 0.0425(3) 0.078(2) Uani 1 1 d . . . . .
C33 C 0.99288(15) -0.0956(4) 0.5240(2) 0.0602(17) Uani 1 1 d . . . . .
H33 H 0.993371 -0.138484 0.508855 0.072 Uiso 1 1 calc R U . . .
C40 C 0.64312(18) -0.3459(4) 0.3176(2) 0.0604(17) Uani 1 1 d . . . . .
H40 H 0.625785 -0.356853 0.319194 0.072 Uiso 1 1 calc R U . . .
C34 C 1.02033(17) -0.0769(5) 0.5678(3) 0.075(2) Uani 1 1 d . . . . .
H34 H 1.038582 -0.109508 0.581355 0.090 Uiso 1 1 calc R U . . .
C77 C 0.55469(18) 0.8120(5) 0.1071(3) 0.085(3) Uani 1 1 d . . . . .
H77 H 0.561684 0.854228 0.129101 0.102 Uiso 1 1 calc R U . . .
C15 C 0.7195(2) 0.7078(5) -0.0697(2) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.698070 0.726851 -0.088086 0.082 Uiso 1 1 calc R U . . .
C67 C 0.4665(2) 0.4317(5) 0.1366(3) 0.073(2) Uani 1 1 d . . . . .
C17 C 0.7821(2) 0.6555(5) -0.0201(4) 0.088(3) Uani 1 1 d . . . . .
H17 H 0.803569 0.636594 -0.002972 0.106 Uiso 1 1 calc R U . . .
C65 C 0.4953(2) 0.6524(6) 0.1352(3) 0.081(2) Uani 1 1 d . . . . .
C62 C 0.50393(17) 0.8776(5) -0.0138(3) 0.085(3) Uani 1 1 d . . . . .
H62A H 0.480916 0.887404 -0.027119 0.103 Uiso 1 1 calc R U . . .
H62B H 0.514793 0.927723 -0.006820 0.103 Uiso 1 1 calc R U . . .
C58 C 0.57520(18) 0.4904(6) 0.2289(3) 0.078(2) Uani 1 1 d . . . . .
H58A H 0.576982 0.497627 0.256578 0.094 Uiso 1 1 calc R U . . .
H58B H 0.596304 0.471399 0.237487 0.094 Uiso 1 1 calc R U . . .
C35 C 0.9951(2) 0.0256(6) 0.5711(3) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.995329 0.067825 0.587205 0.098 Uiso 1 1 calc R U . . .
C48 C 0.72474(18) -0.3935(4) 0.4869(2) 0.0639(19) Uani 1 1 d . . . . .
H48 H 0.747033 -0.388023 0.510469 0.077 Uiso 1 1 calc R U . . .
C78 C 0.55316(16) 0.8377(4) 0.0657(3) 0.078(3) Uani 1 1 d . . . . .
H78 H 0.562566 0.889721 0.069967 0.094 Uiso 1 1 calc R U . . .
C73 C 0.50866(19) 0.3407(6) 0.1789(3) 0.084(3) Uani 1 1 d . . . . .
H73 H 0.509093 0.304001 0.199737 0.101 Uiso 1 1 calc R U . . .
C74 C 0.5216(2) 0.4209(6) 0.2008(3) 0.084(3) Uani 1 1 d . . . . .
H74 H 0.527420 0.421895 0.231560 0.101 Uiso 1 1 calc R U . . .
C72 C 0.47659(16) 0.1952(4) 0.0904(3) 0.078(3) Uani 1 1 d . . . . .
H72 H 0.474876 0.155167 0.107939 0.094 Uiso 1 1 calc R U . . .
C16 C 0.7431(3) 0.7326(5) -0.0753(3) 0.081(3) Uani 1 1 d . . . . .
H16 H 0.736664 0.769253 -0.097845 0.097 Uiso 1 1 calc R U . . .
C70 C 0.41684(16) 0.2131(5) -0.0346(3) 0.085(3) Uani 1 1 d . . . . .
H70A H 0.408109 0.161018 -0.038344 0.102 Uiso 1 1 calc R U . . .
H70B H 0.399026 0.249691 -0.044997 0.102 Uiso 1 1 calc R U . . .
C68 C 0.45148(19) 0.2969(5) 0.1130(4) 0.090(3) Uani 1 1 d . . . . .
H68A H 0.429567 0.319157 0.096817 0.108 Uiso 1 1 calc R U . . .
H68B H 0.453405 0.256948 0.133155 0.108 Uiso 1 1 calc R U . . .
C66 C 0.4931(2) 0.5509(6) 0.1798(3) 0.090(3) Uani 1 1 d . . . . .
H66A H 0.502305 0.556329 0.211709 0.109 Uiso 1 1 calc R U . . .
H66B H 0.470307 0.567924 0.162289 0.109 Uiso 1 1 calc R U . . .
C64 C 0.5094(2) 0.7755(6) 0.1150(4) 0.102(3) Uani 1 1 d . . . . .
H64A H 0.517802 0.817996 0.136575 0.122 Uiso 1 1 calc R U . . .
H64B H 0.485573 0.779120 0.095494 0.122 Uiso 1 1 calc R U . . .
C75 C 0.5456(2) 0.6224(6) 0.2028(3) 0.086(3) Uani 1 1 d . . . . .
H75 H 0.550674 0.635468 0.232431 0.103 Uiso 1 1 calc R U . . .
C76 C 0.5509(2) 0.6927(5) 0.1818(3) 0.085(3) Uani 1 1 d . . . . .
H76 H 0.557697 0.738830 0.201157 0.101 Uiso 1 1 calc R U . . .
C5 C 0.64113(13) 0.5002(3) 0.02618(19) 0.0383(12) Uani 1 1 d . . . . .
N21 N 0.45532(15) 0.2608(4) 0.0801(3) 0.083(2) Uani 1 1 d . . . . .
N20 N 0.47496(15) 0.3556(4) 0.1391(3) 0.080(2) Uani 1 1 d . . . . .
N9 N 0.53091(14) 0.3160(4) 0.1679(2) 0.0737(19) Uani 1 1 d . . . . .
N10 N 0.55045(15) 0.4317(4) 0.2015(2) 0.0704(17) Uani 1 1 d . . . . .
N19 N 0.49364(17) 0.4706(5) 0.1705(3) 0.083(2) Uani 1 1 d . . . . .
C23 C 0.82722(12) -0.0682(3) 0.29441(17) 0.0376(12) Uani 1 1 d . . . . .
C22 C 0.80681(12) -0.1138(3) 0.29937(17) 0.0376(11) Uani 1 1 d . . . . .
H22 H 0.814842 -0.159163 0.316559 0.045 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
O10 U1 U3 108.15(9) . . ?
O10 U1 O12 137.75(12) . . ?
O10 U1 O16 69.88(13) . . ?
O7 U1 U3 35.13(8) . . ?
O7 U1 O10 142.28(12) . . ?
O7 U1 O12 79.96(12) . . ?
O7 U1 O8 70.17(12) . . ?
O7 U1 O16 147.82(13) . . ?
O2 U1 U3 82.31(13) . . ?
O2 U1 O10 90.67(15) . . ?
O2 U1 O7 91.15(16) . . ?
O2 U1 O12 87.46(15) . . ?
O2 U1 O8 87.88(16) . . ?
O2 U1 O16 86.24(17) . . ?
O12 U1 U3 113.37(8) . . ?
O12 U1 O16 67.88(13) . . ?
O8 U1 U3 36.29(9) . . ?
O8 U1 O10 72.26(12) . . ?
O8 U1 O12 149.65(12) . . ?
O8 U1 O16 141.57(13) . . ?
O1 U1 U3 101.31(13) . . ?
O1 U1 O10 87.98(15) . . ?
O1 U1 O7 91.97(17) . . ?
O1 U1 O2 176.37(18) . . ?
O1 U1 O12 91.27(15) . . ?
O1 U1 O8 94.91(16) . . ?
O1 U1 O16 90.13(17) . . ?
O16 U1 U3 168.38(11) . . ?
O14 U2 U3 161.48(8) . . ?
O14 U2 C37 26.10(12) . . ?
O7 U2 U3 35.11(9) . . ?
O7 U2 O14 163.38(12) . . ?
O7 U2 O15 144.30(12) . . ?
O7 U2 O13 85.68(13) . . ?
O7 U2 O9 72.24(13) . . ?
O7 U2 C37 169.75(14) . . ?
O15 U2 U3 109.80(8) . . ?
O15 U2 O14 51.81(11) . . ?
O15 U2 C37 25.73(13) . . ?
O13 U2 U3 120.71(9) . . ?
O13 U2 O14 77.80(12) . . ?
O13 U2 O15 129.32(12) . . ?
O13 U2 C37 103.82(14) . . ?
O3 U2 U3 91.28(13) . . ?
O3 U2 O14 88.02(16) . . ?
O3 U2 O7 93.84(16) . . ?
O3 U2 O15 93.12(16) . . ?
O3 U2 O13 89.84(17) . . ?
O3 U2 O9 89.0(2) . . ?
O3 U2 C37 90.07(16) . . ?
O4 U2 U3 92.39(14) . . ?
O4 U2 O14 88.37(16) . . ?
O4 U2 O7 89.39(17) . . ?
O4 U2 O15 85.27(17) . . ?
O4 U2 O13 88.63(17) . . ?
O4 U2 O3 176.3(2) . . ?
O4 U2 O9 93.7(2) . . ?
O4 U2 C37 87.04(17) . . ?
O9 U2 U3 37.14(10) . . ?
O9 U2 O14 124.34(13) . . ?
O9 U2 O15 72.92(13) . . ?
O9 U2 O13 157.76(14) . . ?
O9 U2 C37 98.39(14) . . ?
C37 U2 U3 135.45(10) . . ?
U2 U3 U1 69.382(12) . . ?
O7 U3 U1 35.21(8) . . ?
O7 U3 U2 34.47(9) . . ?
O7 U3 O8 71.20(12) . . ?
O7 U3 O9 71.47(13) . . ?
O7 U3 O18 144.74(13) . . ?
O7 U3 O17 144.26(14) . . ?
O8 U3 U1 37.27(9) . . ?
O8 U3 U2 105.64(9) . . ?
O8 U3 O9 142.64(13) . . ?
O8 U3 O18 73.70(13) . . ?
O8 U3 O17 144.54(14) . . ?
O9 U3 U1 106.09(9) . . ?
O9 U3 U2 37.01(9) . . ?
O9 U3 O18 143.66(14) . . ?
O9 U3 O17 72.79(15) . . ?
O6 U3 U1 85.40(14) . . ?
O6 U3 U2 92.02(13) . . ?
O6 U3 O7 91.93(17) . . ?
O6 U3 O8 92.43(18) . . ?
O6 U3 O9 90.5(2) . . ?
O6 U3 O18 86.25(19) . . ?
O6 U3 O17 87.6(2) . . ?
O18 U3 U1 109.68(9) . . ?
O18 U3 U2 178.11(13) . . ?
O5 U3 U1 99.96(18) . . ?
O5 U3 U2 92.72(15) . . ?
O5 U3 O7 94.2(2) . . ?
O5 U3 O8 90.1(2) . . ?
O5 U3 O9 91.0(2) . . ?
O5 U3 O6 173.8(2) . . ?
O5 U3 O18 89.1(2) . . ?
O5 U3 O17 87.0(2) . . ?
O17 U3 U1 172.96(17) . . ?
O17 U3 U2 109.80(11) . . ?
O17 U3 O18 70.91(15) . . ?
C1 O10 U1 131.1(3) . . ?
C37 O14 U2 92.8(3) . . ?
U2 O7 U1 138.74(16) . . ?
U2 O7 U3 110.42(14) . . ?
U3 O7 U1 109.66(14) . . ?
C37 O15 U2 95.7(3) . . ?
C19 O12 U1 140.2(3) . . ?
C19 O13 U2 131.5(3) . . ?
U3 O8 U1 106.44(14) . . ?
U1 O16 H16A 109.8 . . ?
U1 O16 H16B 109.6 . . ?
H16A O16 H16B 104.2 . . ?
U2 O9 U3 105.85(16) . . ?
C83 N26 C97 112.0(4) . . ?
C83 N26 C84 120.9(4) . . ?
C84 N26 C97 121.1(4) . . ?
C89 N38 C101 122.3(4) 7_665 . ?
C79 N38 C89 122.0(5) . 7_665 ?
C79 N38 C101 112.7(4) . . ?
C81 N23 C100 111.9(4) . . ?
C81 N23 C80 122.2(5) . . ?
C80 N23 C100 122.6(5) . . ?
C27 N3 C26 119.2(4) . . ?
C27 N3 C31 120.4(5) . . ?
C31 N3 C26 120.2(5) . . ?
C101 N29 C86 123.3(4) 7_665 . ?
C87 N29 C86 122.5(5) . . ?
C87 N29 C101 113.4(4) . 7_665 ?
C55 O18 U3 126.6(4) . . ?
C86 N28 C95 123.6(4) . . ?
C85 N28 C95 111.9(4) . . ?
C85 N28 C86 122.4(4) . . ?
C92 N33 C97 112.4(4) . . ?
C92 N33 C91 122.5(4) . . ?
C91 N33 C97 121.3(4) . . ?
C17 N2 C16 116.4(7) . . ?
C90 N32 C96 111.1(4) . . ?
C90 N32 C91 120.7(4) . . ?
C91 N32 C96 124.0(4) . . ?
C65 N18 C66 121.9(7) . . ?
C65 N18 C75 111.7(8) . . ?
C66 N18 C75 123.8(8) . . ?
C59 N11 C58 122.9(7) . . ?
C59 N11 C75 111.8(8) . . ?
C58 N11 C75 124.5(7) . . ?
C59 N12 C60 122.0(6) . . ?
C59 N12 C76 114.0(8) . . ?
C76 N12 C60 121.4(7) . . ?
C79 N37 C102 111.9(4) . 7_665 ?
C79 N37 C80 122.6(5) . . ?
C80 N37 C102 124.4(5) . 7_665 ?
C65 N17 C64 121.9(7) . . ?
C65 N17 C76 112.6(8) . . ?
C76 N17 C64 121.3(8) . . ?
C92 N34 C98 112.8(4) . . ?
C92 N34 C93 123.5(5) . . ?
C93 N34 C98 121.8(5) . . ?
C63 N16 C77 111.2(8) . . ?
C63 N16 C64 121.8(7) . . ?
C64 N16 C77 120.9(8) . . ?
C93 N35 C99 121.9(5) . . ?
C94 N35 C99 112.5(5) . . ?
C94 N35 C93 121.6(5) . . ?
C61 N13 C60 124.1(7) . . ?
C61 N13 C77 112.2(8) . . ?
C60 N13 C77 121.4(8) . . ?
C61 N14 C78 111.0(8) . . ?
C61 N14 C70 121.1(7) . 5_665 ?
C70 N14 C78 123.6(7) 5_665 . ?
C34 N4 C35 114.9(6) . . ?
C95 N31 C89 124.3(4) . . ?
C90 N31 C95 112.4(4) . . ?
C90 N31 C89 122.6(4) . . ?
C63 N15 C62 123.6(6) . . ?
C63 N15 C78 111.1(8) . . ?
C62 N15 C78 123.4(7) . . ?
C96 N27 C84 123.6(4) . . ?
C85 N27 C96 112.9(4) . . ?
C85 N27 C84 122.3(4) . . ?
C53 N6 C52 118.1(6) . . ?
C100 N36 C88 123.3(5) . 7_665 ?
C94 N36 C100 112.9(5) . . ?
C94 N36 C88 121.6(5) . 7_665 ?
C81 N24 C99 112.7(4) . . ?
C81 N24 C82 122.2(5) . . ?
C99 N24 C82 123.4(5) . . ?
C13 N1 C8 121.7(5) . . ?
C13 N1 C9 118.8(5) . . ?
C9 N1 C8 119.3(5) . . ?
C87 N30 C102 112.4(4) . . ?
C87 N30 C88 121.1(5) . . ?
C88 N30 C102 123.6(5) . . ?
O14 C37 U2 61.1(3) . . ?
O14 C37 C38 120.6(4) . . ?
O15 C37 U2 58.6(3) . . ?
O15 C37 O14 119.7(5) . . ?
O15 C37 C38 119.7(5) . . ?
C38 C37 U2 176.5(4) . . ?
N28 C95 H95 111.5 . . ?
N28 C95 C96 103.7(4) . . ?
N31 C95 N28 114.6(4) . . ?
N31 C95 H95 111.5 . . ?
N31 C95 C96 103.6(4) . . ?
C96 C95 H95 111.5 . . ?
C83 N25 C98 112.2(4) . . ?
C83 N25 C82 120.9(4) . . ?
C82 N25 C98 121.6(5) . . ?
U3 O17 H17A 109.1 . . ?
U3 O17 H17B 109.1 . . ?
H17A O17 H17B 104.5 . . ?
N34 C98 N25 114.0(4) . . ?
N34 C98 H98 111.9 . . ?
N34 C98 C97 103.3(4) . . ?
N25 C98 H98 111.9 . . ?
N25 C98 C97 103.2(4) . . ?
C97 C98 H98 111.9 . . ?
C45 N5 C44 119.5(6) . . ?
C45 N5 C49 120.4(6) . . ?
C49 N5 C44 120.0(6) . . ?
C69 N22 C71 110.5(8) . . ?
C69 N22 C70 119.4(6) . . ?
C70 N22 C71 123.6(7) . . ?
C55 N7 C71 111.9(8) . . ?
C55 N7 C62 123.7(6) . 5_665 ?
C62 N7 C71 124.3(7) 5_665 . ?
C55 N8 C56 122.7(6) . . ?
C55 N8 C72 110.8(7) . . ?
C56 N8 C72 122.8(7) . . ?
N32 C96 C95 104.0(4) . . ?
N32 C96 H96 111.7 . . ?
N27 C96 N32 114.0(4) . . ?
N27 C96 C95 103.2(4) . . ?
N27 C96 H96 111.7 . . ?
C95 C96 H96 111.7 . . ?
C21 C20 C19 120.9(4) . . ?
C25 C20 C21 118.8(4) . . ?
C25 C20 C19 120.1(4) . . ?
O10 C1 C2 116.3(5) . . ?
O11 C1 O10 124.1(5) . . ?
O11 C1 C2 119.5(5) . . ?
N26 C97 N33 113.0(4) . . ?
N26 C97 C98 104.2(4) . . ?
N26 C97 H97 112.0 . . ?
N33 C97 C98 103.1(4) . . ?
N33 C97 H97 112.0 . . ?
C98 C97 H97 112.0 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
O27 C81 N23 125.5(5) . . ?
O27 C81 N24 126.0(6) . . ?
N23 C81 N24 108.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
N38 C89 N31 114.3(4) 7_665 . ?
N38 C89 H89A 108.7 7_665 . ?
N38 C89 H89B 108.7 7_665 . ?
N31 C89 H89A 108.7 . . ?
N31 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 113.8(4) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
N29 C86 N28 114.7(4) . . ?
N29 C86 H86A 108.6 . . ?
N29 C86 H86B 108.6 . . ?
N28 C86 H86A 108.6 . . ?
N28 C86 H86B 108.6 . . ?
H86A C86 H86B 107.6 . . ?
O31 C90 N32 125.6(5) . . ?
O31 C90 N31 125.6(5) . . ?
N31 C90 N32 108.7(4) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
N38 C101 H101 111.2 . . ?
N38 C101 C102 103.4(4) . 7_665 ?
N29 C101 N38 115.6(4) 7_665 . ?
N29 C101 H101 111.2 7_665 . ?
N29 C101 C102 103.6(4) 7_665 7_665 ?
C102 C101 H101 111.2 7_665 . ?
N29 C87 N30 107.4(5) . . ?
O30 C87 N29 127.6(6) . . ?
O30 C87 N30 124.9(6) . . ?
O26 C79 N38 126.0(5) . . ?
O26 C79 N37 125.9(5) . . ?
N38 C79 N37 108.2(5) . . ?
C20 C25 C24 120.1(5) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
O28 C83 N26 125.9(5) . . ?
O28 C83 N25 126.2(5) . . ?
N26 C83 N25 107.9(4) . . ?
C28 C29 C30 117.1(5) . . ?
C28 C29 C32 121.8(5) . . ?
C30 C29 C32 121.0(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
N3 C27 C28 120.7(5) . . ?
N3 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N37 C102 C101 103.6(4) 7_665 7_665 ?
N37 C102 H102 111.5 7_665 . ?
N30 C102 N37 114.9(4) . 7_665 ?
N30 C102 C101 103.1(4) . 7_665 ?
N30 C102 H102 111.5 . . ?
C101 C102 H102 111.5 7_665 . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.9(5) . . ?
C6 C7 H7 120.1 . . ?
C3 C2 C1 119.6(5) . . ?
C7 C2 C1 120.5(5) . . ?
C7 C2 C3 119.9(5) . . ?
N6 C52 H52 118.8 . . ?
N6 C52 C51 122.4(6) . . ?
C51 C52 H52 118.8 . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
C38 C43 C42 120.2(5) . . ?
N23 C100 H100 111.5 . . ?
N23 C100 C99 103.4(4) . . ?
N36 C100 N23 114.4(5) . . ?
N36 C100 H100 111.5 . . ?
N36 C100 C99 103.8(4) . . ?
C99 C100 H100 111.5 . . ?
C52 C51 H51 120.4 . . ?
C50 C51 C52 119.1(6) . . ?
C50 C51 H51 120.4 . . ?
O32 C92 N33 125.6(5) . . ?
O32 C92 N34 126.3(5) . . ?
N34 C92 N33 108.1(5) . . ?
N35 C99 C100 103.2(4) . . ?
N35 C99 H99 111.8 . . ?
N24 C99 N35 114.2(5) . . ?
N24 C99 C100 103.3(4) . . ?
N24 C99 H99 111.8 . . ?
C100 C99 H99 111.8 . . ?
C46 C47 C50 121.0(5) . . ?
C46 C47 C48 117.7(6) . . ?
C48 C47 C50 121.3(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C42 C41 C44 119.7(6) . . ?
C42 C41 C40 119.9(5) . . ?
C40 C41 C44 120.3(6) . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C36 C32 C29 122.1(5) . . ?
C36 C32 C33 116.8(6) . . ?
C33 C32 C29 120.9(6) . . ?
C12 C11 C14 121.3(6) . . ?
C10 C11 C14 121.9(6) . . ?
C10 C11 C12 116.8(6) . . ?
C51 C50 C47 120.5(6) . . ?
C51 C50 C54 118.3(6) . . ?
C54 C50 C47 121.2(6) . . ?
N34 C93 N35 113.1(5) . . ?
N34 C93 H93A 109.0 . . ?
N34 C93 H93B 109.0 . . ?
N35 C93 H93A 109.0 . . ?
N35 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
N6 C53 H53 118.3 . . ?
N6 C53 C54 123.4(6) . . ?
C54 C53 H53 118.3 . . ?
O12 C19 O13 123.3(5) . . ?
O12 C19 C20 120.2(4) . . ?
O13 C19 C20 116.6(4) . . ?
C18 C14 C11 122.1(6) . . ?
C18 C14 C15 117.0(6) . . ?
C15 C14 C11 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(6) . . ?
C45 C46 H46 119.6 . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 N33 113.1(4) . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N23 C80 H80A 108.7 . . ?
N23 C80 H80B 108.7 . . ?
N37 C80 N23 114.3(5) . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
O33 C94 N35 126.4(6) . . ?
O33 C94 N36 126.2(6) . . ?
N35 C94 N36 107.4(5) . . ?
N1 C13 H13 119.2 . . ?
N1 C13 C12 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
N26 C84 N27 112.5(4) . . ?
N26 C84 H84A 109.1 . . ?
N26 C84 H84B 109.1 . . ?
N27 C84 H84A 109.1 . . ?
N27 C84 H84B 109.1 . . ?
H84A C84 H84B 107.8 . . ?
O29 C85 N28 126.3(5) . . ?
O29 C85 N27 125.6(5) . . ?
N27 C85 N28 108.1(4) . . ?
N3 C26 H26A 108.7 . . ?
N3 C26 H26B 108.7 . . ?
N3 C26 C23 114.2(4) . . ?
H26A C26 H26B 107.6 . . ?
C23 C26 H26A 108.7 . . ?
C23 C26 H26B 108.7 . . ?
N36 C88 H88A 108.8 7_665 . ?
N36 C88 H88B 108.8 7_665 . ?
N30 C88 N36 113.6(5) . 7_665 ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
N3 C31 C30 120.5(5) . . ?
N3 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
N24 C82 H82A 108.8 . . ?
N24 C82 H82B 108.8 . . ?
N25 C82 N24 113.7(5) . . ?
N25 C82 H82A 108.8 . . ?
N25 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
N5 C45 C46 121.0(7) . . ?
N5 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.7(6) . . ?
C53 C54 H54 120.6 . . ?
O18 C55 N7 125.2(8) . . ?
O18 C55 N8 125.3(8) . . ?
N7 C55 N8 109.5(6) . . ?
N5 C44 C41 108.2(5) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10 120.3 . . ?
N13 C61 N14 109.1(7) . . ?
O21 C61 N13 125.7(9) . . ?
O21 C61 N14 125.1(10) . . ?
N22 C71 H71 111.2 . . ?
N22 C71 C72 105.0(7) . . ?
N7 C71 N22 113.9(7) . . ?
N7 C71 H71 111.2 . . ?
N7 C71 C72 103.8(6) . . ?
C72 C71 H71 111.2 . . ?
N1 C9 C10 122.3(6) . . ?
N1 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C43 C38 C37 121.9(5) . . ?
C43 C38 C39 118.9(5) . . ?
C39 C38 C37 119.1(5) . . ?
C32 C36 H36 120.6 . . ?
C32 C36 C35 118.9(7) . . ?
C35 C36 H36 120.6 . . ?
N11 C59 N12 107.4(7) . . ?
O20 C59 N11 126.0(8) . . ?
O20 C59 N12 126.6(8) . . ?
N12 C60 N13 113.6(6) . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N5 C49 H49 119.4 . . ?
N5 C49 C48 121.2(6) . . ?
C48 C49 H49 119.4 . . ?
O22 C69 N22 126.6(9) . . ?
O22 C69 N21 124.9(9) . . ?
N22 C69 N21 108.5(7) . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
N8 C56 N9 113.7(6) . . ?
H56A C56 H56B 107.7 . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
O19 C57 N9 125.5(8) . . ?
O19 C57 N10 126.3(8) . . ?
N10 C57 N9 108.2(6) . . ?
C14 C18 H18 120.4 . . ?
C14 C18 C17 119.3(8) . . ?
C17 C18 H18 120.4 . . ?
N16 C63 N15 109.3(6) . . ?
O25 C63 N16 125.3(9) . . ?
O25 C63 N15 125.4(9) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(7) . . ?
C34 C33 H33 120.5 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.3(6) . . ?
C39 C40 H40 119.9 . . ?
N4 C34 C33 124.7(7) . . ?
N4 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
N16 C77 N13 112.8(6) . . ?
N16 C77 H77 112.4 . . ?
N16 C77 C78 103.1(7) . . ?
N13 C77 H77 112.4 . . ?
N13 C77 C78 103.1(8) . . ?
C78 C77 H77 112.4 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.1(8) . . ?
C16 C15 H15 120.9 . . ?
O23 C67 N20 125.1(9) . . ?
O23 C67 N19 127.0(9) . . ?
N19 C67 N20 107.9(7) . . ?
N2 C17 C18 124.1(9) . . ?
N2 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
N18 C65 N17 108.2(7) . . ?
O24 C65 N18 126.8(10) . . ?
O24 C65 N17 125.0(9) . . ?
N15 C62 H62A 108.2 . . ?
N15 C62 H62B 108.2 . . ?
N7 C62 N15 116.5(7) 5_665 . ?
N7 C62 H62A 108.2 5_665 . ?
N7 C62 H62B 108.2 5_665 . ?
H62A C62 H62B 107.3 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
N11 C58 N10 114.4(6) . . ?
H58A C58 H58B 107.6 . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
N4 C35 C36 125.6(8) . . ?
N4 C35 H35 117.2 . . ?
C36 C35 H35 117.2 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(7) . . ?
C49 C48 H48 120.5 . . ?
N14 C78 N15 113.7(7) . . ?
N14 C78 C77 103.6(7) . . ?
N14 C78 H78 111.6 . . ?
N15 C78 C77 104.1(7) . . ?
N15 C78 H78 111.6 . . ?
C77 C78 H78 111.6 . . ?
C74 C73 H73 111.3 . . ?
N20 C73 H73 111.3 . . ?
N20 C73 C74 104.1(7) . . ?
N20 C73 N9 114.0(7) . . ?
N9 C73 H73 111.3 . . ?
N9 C73 C74 104.4(6) . . ?
C73 C74 H74 111.2 . . ?
N10 C74 C73 103.5(7) . . ?
N10 C74 H74 111.2 . . ?
N19 C74 C73 102.3(7) . . ?
N19 C74 H74 111.2 . . ?
N19 C74 N10 116.7(7) . . ?
N8 C72 C71 102.4(7) . . ?
N8 C72 H72 112.2 . . ?
C71 C72 H72 112.2 . . ?
N21 C72 N8 114.3(6) . . ?
N21 C72 C71 102.7(7) . . ?
N21 C72 H72 112.2 . . ?
N2 C16 C15 124.9(8) . . ?
N2 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
N14 C70 N22 113.2(6) 5_665 . ?
N14 C70 H70A 108.9 5_665 . ?
N14 C70 H70B 108.9 5_665 . ?
N22 C70 H70A 108.9 . . ?
N22 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
H68A C68 H68B 107.8 . . ?
N21 C68 H68A 109.0 . . ?
N21 C68 H68B 109.0 . . ?
N20 C68 H68A 109.0 . . ?
N20 C68 H68B 109.0 . . ?
N20 C68 N21 113.1(6) . . ?
N18 C66 H66A 108.5 . . ?
N18 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
N19 C66 N18 115.1(7) . . ?
N19 C66 H66A 108.5 . . ?
N19 C66 H66B 108.5 . . ?
N17 C64 N16 115.9(7) . . ?
N17 C64 H64A 108.3 . . ?
N17 C64 H64B 108.3 . . ?
N16 C64 H64A 108.3 . . ?
N16 C64 H64B 108.3 . . ?
H64A C64 H64B 107.4 . . ?
N18 C75 N11 114.2(7) . . ?
N18 C75 H75 111.4 . . ?
N18 C75 C76 104.7(7) . . ?
N11 C75 H75 111.4 . . ?
N11 C75 C76 103.1(7) . . ?
C76 C75 H75 111.4 . . ?
N12 C76 N17 116.5(8) . . ?
N12 C76 C75 103.6(7) . . ?
N12 C76 H76 111.2 . . ?
N17 C76 C75 102.3(7) . . ?
N17 C76 H76 111.2 . . ?
C75 C76 H76 111.2 . . ?
C4 C5 C8 119.4(5) . . ?
C6 C5 C8 121.7(5) . . ?
C6 C5 C4 118.8(5) . . ?
C69 N21 C72 111.8(8) . . ?
C69 N21 C68 124.3(7) . . ?
C72 N21 C68 123.7(8) . . ?
C67 N20 C73 111.6(8) . . ?
C67 N20 C68 122.6(7) . . ?
C68 N20 C73 124.1(8) . . ?
C56 N9 C73 124.4(7) . . ?
C57 N9 C56 120.5(6) . . ?
C57 N9 C73 111.1(7) . . ?
C57 N10 C58 122.2(6) . . ?
C57 N10 C74 112.4(7) . . ?
C58 N10 C74 123.0(7) . . ?
C67 N19 C74 113.8(8) . . ?
C67 N19 C66 122.9(7) . . ?
C66 N19 C74 122.5(8) . . ?
C24 C23 C26 120.9(5) . . ?
C24 C23 C22 119.8(5) . . ?
C22 C23 C26 119.1(5) . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
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 3.7260(6) . ?
U1 O10 2.406(3) . ?
U1 O7 2.281(3) . ?
U1 O2 1.785(4) . ?
U1 O12 2.444(3) . ?
U1 O8 2.352(3) . ?
U1 O1 1.777(4) . ?
U1 O16 2.470(4) . ?
U2 U3 3.7103(5) . ?
U2 O14 2.537(3) . ?
U2 O7 2.241(3) . ?
U2 O15 2.482(4) . ?
U2 O13 2.350(3) . ?
U2 O3 1.781(4) . ?
U2 O4 1.773(4) . ?
U2 O9 2.322(4) . ?
U2 C37 2.893(5) . ?
U3 O7 2.277(3) . ?
U3 O8 2.299(4) . ?
U3 O9 2.329(4) . ?
U3 O6 1.804(5) . ?
U3 O18 2.512(4) . ?
U3 O5 1.750(6) . ?
U3 O17 2.509(5) . ?
O22 C69 1.225(9) . ?
O10 C1 1.277(6) . ?
O14 C37 1.274(6) . ?
O15 C37 1.262(6) . ?
O12 C19 1.246(6) . ?
O13 C19 1.277(6) . ?
O16 H16A 0.8601 . ?
O16 H16B 0.8602 . ?
O31 C90 1.221(6) . ?
O28 C83 1.216(6) . ?
O27 C81 1.221(7) . ?
O26 C79 1.223(6) . ?
N26 C97 1.450(6) . ?
N26 C83 1.380(7) . ?
N26 C84 1.445(6) . ?
N38 C89 1.440(7) 7_665 ?
N38 C101 1.445(7) . ?
N38 C79 1.370(7) . ?
O29 C85 1.220(6) . ?
N23 C81 1.365(7) . ?
N23 C100 1.455(7) . ?
N23 C80 1.445(7) . ?
N3 C27 1.343(7) . ?
N3 C26 1.497(7) . ?
N3 C31 1.345(7) . ?
N29 C86 1.442(7) . ?
N29 C101 1.435(6) 7_665 ?
N29 C87 1.366(7) . ?
O30 C87 1.213(7) . ?
O18 C55 1.241(7) . ?
N28 C95 1.460(6) . ?
N28 C86 1.448(7) . ?
N28 C85 1.370(7) . ?
O32 C92 1.224(7) . ?
O33 C94 1.216(7) . ?
N33 C97 1.455(6) . ?
N33 C92 1.365(7) . ?
N33 C91 1.449(6) . ?
N2 C17 1.313(11) . ?
N2 C16 1.314(12) . ?
O11 C1 1.236(7) . ?
N32 C96 1.457(6) . ?
N32 C90 1.379(7) . ?
N32 C91 1.442(7) . ?
N18 C65 1.339(11) . ?
N18 C66 1.449(12) . ?
N18 C75 1.459(10) . ?
N11 C59 1.361(10) . ?
N11 C58 1.421(11) . ?
N11 C75 1.480(10) . ?
N12 C59 1.378(10) . ?
N12 C60 1.442(11) . ?
N12 C76 1.422(10) . ?
N37 C79 1.379(7) . ?
N37 C102 1.455(7) 7_665 ?
N37 C80 1.433(7) . ?
N17 C65 1.396(11) . ?
N17 C64 1.441(12) . ?
N17 C76 1.438(10) . ?
N34 C98 1.449(6) . ?
N34 C92 1.361(7) . ?
N34 C93 1.443(7) . ?
N16 C63 1.362(11) . ?
N16 C77 1.462(9) . ?
N16 C64 1.461(12) . ?
N35 C99 1.461(7) . ?
N35 C93 1.454(7) . ?
N35 C94 1.378(7) . ?
N13 C61 1.330(12) . ?
N13 C60 1.454(12) . ?
N13 C77 1.464(9) . ?
N14 C61 1.390(11) . ?
N14 C78 1.440(9) . ?
N14 C70 1.428(11) 5_665 ?
O19 C57 1.218(8) . ?
N4 C34 1.310(11) . ?
N4 C35 1.319(11) . ?
N31 C95 1.444(6) . ?
N31 C89 1.449(7) . ?
N31 C90 1.366(7) . ?
N15 C63 1.375(11) . ?
N15 C62 1.446(11) . ?
N15 C78 1.453(9) . ?
N27 C96 1.449(6) . ?
N27 C84 1.456(7) . ?
N27 C85 1.369(7) . ?
N6 C52 1.337(9) . ?
N6 C53 1.329(9) . ?
N36 C100 1.443(7) . ?
N36 C94 1.381(7) . ?
N36 C88 1.454(7) 7_665 ?
N24 C81 1.367(7) . ?
N24 C99 1.439(7) . ?
N24 C82 1.439(7) . ?
N1 C8 1.491(7) . ?
N1 C13 1.332(7) . ?
N1 C9 1.344(8) . ?
N30 C87 1.386(7) . ?
N30 C102 1.450(7) . ?
N30 C88 1.436(7) . ?
C37 C38 1.491(7) . ?
O23 C67 1.226(9) . ?
C95 H95 0.9800 . ?
C95 C96 1.538(7) . ?
N25 C98 1.458(7) . ?
N25 C83 1.381(7) . ?
N25 C82 1.437(7) . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8502 . ?
C98 H98 0.9800 . ?
C98 C97 1.544(7) . ?
N5 C45 1.328(8) . ?
N5 C44 1.514(8) . ?
N5 C49 1.338(9) . ?
N22 C71 1.451(9) . ?
N22 C69 1.366(11) . ?
N22 C70 1.429(11) . ?
N7 C55 1.337(10) . ?
N7 C71 1.446(9) . ?
N7 C62 1.409(12) 5_665 ?
N8 C55 1.353(10) . ?
N8 C56 1.434(11) . ?
N8 C72 1.471(8) . ?
C96 H96 0.9800 . ?
C20 C21 1.397(7) . ?
C20 C25 1.388(7) . ?
C20 C19 1.489(6) . ?
C1 C2 1.515(7) . ?
C97 H97 0.9800 . ?
O20 C59 1.216(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(8) . ?
C3 C2 1.397(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(7) . ?
C24 C23 1.380(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(7) . ?
O21 C61 1.234(9) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.513(7) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.399(8) . ?
C101 H101 0.9800 . ?
C101 C102 1.551(7) 7_665 ?
C25 H25 0.9300 . ?
C29 C28 1.382(8) . ?
C29 C30 1.397(8) . ?
C29 C32 1.494(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.373(8) . ?
C27 H27 0.9300 . ?
C102 H102 0.9800 . ?
C7 H7 0.9300 . ?
C7 C2 1.379(7) . ?
C7 C6 1.385(7) . ?
C52 H52 0.9300 . ?
C52 C51 1.385(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.388(8) . ?
C43 C38 1.381(7) . ?
C100 H100 0.9800 . ?
C100 C99 1.547(7) . ?
C51 H51 0.9300 . ?
C51 C50 1.380(8) . ?
O24 C65 1.233(9) . ?
C99 H99 0.9800 . ?
C47 C50 1.490(8) . ?
C47 C46 1.378(9) . ?
C47 C48 1.399(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(8) . ?
C41 C42 1.376(9) . ?
C41 C44 1.531(8) . ?
C41 C40 1.379(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(8) . ?
C32 C36 1.370(9) . ?
C32 C33 1.382(8) . ?
C11 C14 1.482(8) . ?
C11 C12 1.393(8) . ?
C11 C10 1.387(9) . ?
C50 C54 1.390(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C54 1.373(9) . ?
C14 C18 1.373(10) . ?
C14 C15 1.401(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.365(9) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.363(8) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.520(7) . ?
O25 C63 1.228(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C38 1.405(8) . ?
C39 C40 1.377(8) . ?
C42 H42 0.9300 . ?
C31 H31 0.9300 . ?
C12 H12 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C45 H45 0.9300 . ?
C54 H54 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.376(9) . ?
C71 H71 0.9800 . ?
C71 C72 1.518(13) . ?
C9 H9 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.389(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C49 H49 0.9300 . ?
C49 C48 1.383(10) . ?
C69 N21 1.377(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.448(11) . ?
C57 N9 1.383(9) . ?
C57 N10 1.374(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.396(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.399(10) . ?
C40 H40 0.9300 . ?
C34 H34 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.536(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(10) . ?
C67 N20 1.360(10) . ?
C67 N19 1.356(11) . ?
C17 H17 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N10 1.446(11) . ?
C35 H35 0.9300 . ?
C48 H48 0.9300 . ?
C78 H78 0.9800 . ?
C73 H73 0.9800 . ?
C73 C74 1.532(13) . ?
C73 N20 1.461(10) . ?
C73 N9 1.462(9) . ?
C74 H74 0.9800 . ?
C74 N10 1.453(9) . ?
C74 N19 1.444(10) . ?
C72 H72 0.9800 . ?
C72 N21 1.442(9) . ?
C16 H16 0.9300 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 N21 1.467(12) . ?
C68 N20 1.411(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.424(12) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C75 H75 0.9800 . ?
C75 C76 1.538(13) . ?
C76 H76 0.9800 . ?
C23 C22 1.389(8) . ?
C22 H22 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 O10 C1 O11 6.0(9) . . . . ?
U1 O10 C1 C2 -177.3(3) . . . . ?
U1 O12 C19 O13 -30.3(9) . . . . ?
U1 O12 C19 C20 150.6(4) . . . . ?
U2 O14 C37 O15 -2.4(5) . . . . ?
U2 O14 C37 C38 176.5(4) . . . . ?
U2 O15 C37 O14 2.4(5) . . . . ?
U2 O15 C37 C38 -176.4(4) . . . . ?
U2 O13 C19 O12 -30.6(7) . . . . ?
U2 O13 C19 C20 148.6(4) . . . . ?
U3 O18 C55 N7 -90.9(8) . . . . ?
U3 O18 C55 N8 88.1(8) . . . . ?
O22 C69 N21 C72 -171.8(6) . . . . ?
O22 C69 N21 C68 12.0(11) . . . . ?
O10 C1 C2 C3 -175.4(5) . . . . ?
O10 C1 C2 C7 2.7(8) . . . . ?
O14 C37 C38 C43 0.4(8) . . . . ?
O14 C37 C38 C39 -176.7(5) . . . . ?
O15 C37 C38 C43 179.3(5) . . . . ?
O15 C37 C38 C39 2.2(8) . . . . ?
N23 C100 C99 N35 -119.3(5) . . . . ?
N23 C100 C99 N24 -0.1(6) . . . . ?
N3 C26 C23 C24 105.9(6) . . . . ?
N3 C26 C23 C22 -78.2(6) . . . . ?
N28 C95 C96 N32 116.9(4) . . . . ?
N28 C95 C96 N27 -2.4(5) . . . . ?
O11 C1 C2 C3 1.5(9) . . . . ?
O11 C1 C2 C7 179.5(6) . . . . ?
N18 C66 N19 C67 -111.4(9) . . . . ?
N18 C66 N19 C74 79.1(11) . . . . ?
N18 C75 C76 N12 -121.7(7) . . . . ?
N18 C75 C76 N17 -0.2(8) . . . . ?
N11 C58 N10 C57 110.2(8) . . . . ?
N11 C58 N10 C74 -88.9(9) . . . . ?
N11 C75 C76 N12 -2.0(8) . . . . ?
N11 C75 C76 N17 119.5(7) . . . . ?
N34 C98 C97 N26 120.3(4) . . . . ?
N34 C98 C97 N33 2.1(5) . . . . ?
N16 C77 C78 N14 -110.0(6) . . . . ?
N16 C77 C78 N15 9.2(7) . . . . ?
N13 C77 C78 N14 7.6(7) . . . . ?
N13 C77 C78 N15 126.7(6) . . . . ?
O19 C57 N9 C56 13.4(12) . . . . ?
O19 C57 N9 C73 171.7(7) . . . . ?
O19 C57 N10 C58 -10.4(12) . . . . ?
O19 C57 N10 C74 -173.2(7) . . . . ?
N31 C95 C96 N32 -3.1(5) . . . . ?
N31 C95 C96 N27 -122.3(4) . . . . ?
N6 C52 C51 C50 -0.5(10) . . . . ?
N6 C53 C54 C50 -2.1(11) . . . . ?
N36 C100 C99 N35 0.5(6) . . . . ?
N36 C100 C99 N24 119.7(5) . . . . ?
N1 C8 C5 C4 -101.3(6) . . . . ?
N1 C8 C5 C6 83.3(7) . . . . ?
N1 C13 C12 C11 0.4(10) . . . . ?
O23 C67 N20 C73 -172.7(7) . . . . ?
O23 C67 N20 C68 -6.9(13) . . . . ?
O23 C67 N19 C74 172.3(7) . . . . ?
O23 C67 N19 C66 1.9(13) . . . . ?
C95 N28 C86 N29 84.9(6) . . . . ?
C95 N28 C85 O29 172.6(5) . . . . ?
C95 N28 C85 N27 -5.3(6) . . . . ?
C95 N31 C89 N38 -84.2(6) . . . 7_665 ?
C95 N31 C90 O31 -176.4(5) . . . . ?
C95 N31 C90 N32 1.7(6) . . . . ?
N25 C98 C97 N26 1.3(5) . . . . ?
N25 C98 C97 N33 -116.8(4) . . . . ?
C98 N34 C92 O32 176.8(6) . . . . ?
C98 N34 C92 N33 -4.1(7) . . . . ?
C98 N34 C93 N35 81.2(7) . . . . ?
C98 N25 C83 O28 -172.9(5) . . . . ?
C98 N25 C83 N26 7.9(6) . . . . ?
C98 N25 C82 N24 -86.3(6) . . . . ?
N5 C49 C48 C47 -1.4(10) . . . . ?
N22 C71 C72 N8 -108.4(6) . . . . ?
N22 C71 C72 N21 10.3(7) . . . . ?
N22 C69 N21 C72 9.0(8) . . . . ?
N22 C69 N21 C68 -167.2(7) . . . . ?
N7 C71 C72 N8 11.4(7) . . . . ?
N7 C71 C72 N21 130.1(6) . . . . ?
N8 C56 N9 C57 -117.5(7) . . . . ?
N8 C56 N9 C73 87.3(9) . . . . ?
N8 C72 N21 C69 98.1(9) . . . . ?
N8 C72 N21 C68 -85.7(10) . . . . ?
C96 N32 C90 O31 174.2(5) . . . . ?
C96 N32 C90 N31 -3.9(6) . . . . ?
C96 N32 C91 N33 85.7(6) . . . . ?
C96 N27 C84 N26 -79.0(6) . . . . ?
C96 N27 C85 O29 -174.3(5) . . . . ?
C96 N27 C85 N28 3.6(6) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C97 N26 C83 O28 173.9(5) . . . . ?
C97 N26 C83 N25 -6.9(6) . . . . ?
C97 N26 C84 N27 87.5(6) . . . . ?
C97 N33 C92 O32 -175.3(6) . . . . ?
C97 N33 C92 N34 5.7(6) . . . . ?
C97 N33 C91 N32 -79.5(6) . . . . ?
C3 C4 C5 C8 -175.9(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C81 N23 C100 N36 -114.8(5) . . . . ?
C81 N23 C100 C99 -2.6(6) . . . . ?
C81 N23 C80 N37 118.0(6) . . . . ?
C81 N24 C99 N35 114.0(5) . . . . ?
C81 N24 C99 C100 2.7(6) . . . . ?
C81 N24 C82 N25 -116.2(6) . . . . ?
C24 C23 C22 C21 1.2(8) . . . . ?
C21 C20 C25 C24 1.1(7) . . . . ?
C21 C20 C19 O12 157.9(5) . . . . ?
C21 C20 C19 O13 -21.3(7) . . . . ?
C89 N38 C101 N29 81.9(6) 7_665 . . 7_665 ?
C89 N38 C101 C102 -165.7(4) 7_665 . . 7_665 ?
C89 N38 C79 O26 -14.1(8) 7_665 . . . ?
C89 N38 C79 N37 166.4(5) 7_665 . . . ?
C89 N31 C95 N28 78.2(6) . . . . ?
C89 N31 C95 C96 -169.5(4) . . . . ?
C89 N31 C90 O31 -5.7(8) . . . . ?
C89 N31 C90 N32 172.4(4) . . . . ?
C8 N1 C13 C12 -173.8(6) . . . . ?
C8 N1 C9 C10 174.2(7) . . . . ?
C86 N29 C87 O30 -6.7(9) . . . . ?
C86 N29 C87 N30 170.2(5) . . . . ?
C86 N28 C95 N31 -79.4(6) . . . . ?
C86 N28 C95 C96 168.3(4) . . . . ?
C86 N28 C85 O29 8.8(8) . . . . ?
C86 N28 C85 N27 -169.1(4) . . . . ?
C90 N32 C96 N27 116.0(5) . . . . ?
C90 N32 C96 C95 4.4(5) . . . . ?
C90 N32 C91 N33 -119.6(5) . . . . ?
C90 N31 C95 N28 -111.3(5) . . . . ?
C90 N31 C95 C96 1.0(6) . . . . ?
C90 N31 C89 N38 106.2(6) . . . 7_665 ?
C4 C3 C2 C1 179.1(5) . . . . ?
C4 C3 C2 C7 1.1(9) . . . . ?
C101 N38 C79 O26 -175.0(5) . . . . ?
C101 N38 C79 N37 5.5(6) . . . . ?
C101 N29 C86 N28 -83.2(6) 7_665 . . . ?
C101 N29 C87 O30 -176.8(5) 7_665 . . . ?
C101 N29 C87 N30 0.1(6) 7_665 . . . ?
C87 N29 C86 N28 107.7(6) . . . . ?
C87 N30 C102 N37 115.4(5) . . . 7_665 ?
C87 N30 C102 C101 3.5(6) . . . 7_665 ?
C87 N30 C88 N36 -116.6(6) . . . 7_665 ?
C79 N38 C101 N29 -117.2(5) . . . 7_665 ?
C79 N38 C101 C102 -4.8(5) . . . 7_665 ?
C79 N37 C80 N23 -113.3(6) . . . . ?
C25 C20 C21 C22 -0.1(7) . . . . ?
C25 C20 C19 O12 -27.2(7) . . . . ?
C25 C20 C19 O13 153.6(5) . . . . ?
C25 C24 C23 C26 175.8(5) . . . . ?
C25 C24 C23 C22 -0.2(8) . . . . ?
C83 N26 C97 N33 114.4(5) . . . . ?
C83 N26 C97 C98 3.3(5) . . . . ?
C83 N26 C84 N27 -122.0(5) . . . . ?
C83 N25 C98 N34 -116.9(5) . . . . ?
C83 N25 C98 C97 -5.6(6) . . . . ?
C83 N25 C82 N24 121.5(5) . . . . ?
C29 C28 C27 N3 -0.7(9) . . . . ?
C29 C30 C31 N3 0.7(10) . . . . ?
C29 C32 C36 C35 -175.2(7) . . . . ?
C29 C32 C33 C34 175.8(6) . . . . ?
C28 C29 C30 C31 -3.0(9) . . . . ?
C28 C29 C32 C36 -160.7(7) . . . . ?
C28 C29 C32 C33 23.7(9) . . . . ?
C27 N3 C26 C23 131.8(6) . . . . ?
C27 N3 C31 C30 1.7(9) . . . . ?
C102 N37 C79 O26 176.7(5) 7_665 . . . ?
C102 N37 C79 N38 -3.8(6) 7_665 . . . ?
C102 N37 C80 N23 80.0(7) 7_665 . . . ?
C102 N30 C87 N29 -2.4(6) . . . . ?
C102 N30 C87 O30 174.6(5) . . . . ?
C102 N30 C88 N36 84.4(7) . . . 7_665 ?
C7 C6 C5 C8 177.0(5) . . . . ?
C7 C6 C5 C4 1.6(8) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C2 C7 C6 C5 -1.5(9) . . . . ?
C52 N6 C53 C54 1.3(11) . . . . ?
C52 C51 C50 C47 178.5(6) . . . . ?
C52 C51 C50 C54 -0.4(10) . . . . ?
C100 N23 C81 O27 -175.5(6) . . . . ?
C100 N23 C81 N24 4.3(7) . . . . ?
C100 N23 C80 N37 -84.1(7) . . . . ?
C100 N36 C94 O33 174.3(6) . . . . ?
C100 N36 C94 N35 -5.0(7) . . . . ?
C51 C50 C54 C53 1.5(10) . . . . ?
C92 N33 C97 N26 -116.7(5) . . . . ?
C92 N33 C97 C98 -4.8(6) . . . . ?
C92 N33 C91 N32 123.9(5) . . . . ?
C92 N34 C98 N25 112.2(5) . . . . ?
C92 N34 C98 C97 1.0(6) . . . . ?
C92 N34 C93 N35 -115.5(6) . . . . ?
C99 N35 C93 N34 -86.7(7) . . . . ?
C99 N35 C94 O33 -174.0(6) . . . . ?
C99 N35 C94 N36 5.3(7) . . . . ?
C99 N24 C81 O27 175.4(6) . . . . ?
C99 N24 C81 N23 -4.4(7) . . . . ?
C99 N24 C82 N25 80.2(7) . . . . ?
C47 C50 C54 C53 -177.3(6) . . . . ?
C47 C46 C45 N5 -1.2(10) . . . . ?
C30 C29 C28 C27 3.0(9) . . . . ?
C30 C29 C32 C36 23.1(9) . . . . ?
C30 C29 C32 C33 -152.4(6) . . . . ?
C6 C7 C2 C1 -177.8(5) . . . . ?
C6 C7 C2 C3 0.2(8) . . . . ?
C32 C29 C28 C27 -173.3(6) . . . . ?
C32 C29 C30 C31 173.3(6) . . . . ?
C32 C36 C35 N4 0.6(14) . . . . ?
C32 C33 C34 N4 -1.7(13) . . . . ?
C11 C14 C18 C17 -176.0(7) . . . . ?
C11 C14 C15 C16 176.0(6) . . . . ?
C11 C10 C9 N1 -0.8(13) . . . . ?
C50 C47 C46 C45 178.2(6) . . . . ?
C50 C47 C48 C49 -177.0(6) . . . . ?
C93 N34 C98 N25 -82.8(6) . . . . ?
C93 N34 C98 C97 166.0(5) . . . . ?
C93 N34 C92 O32 12.2(10) . . . . ?
C93 N34 C92 N33 -168.7(5) . . . . ?
C93 N35 C99 N24 87.2(6) . . . . ?
C93 N35 C99 C100 -161.4(5) . . . . ?
C93 N35 C94 O33 -16.1(10) . . . . ?
C93 N35 C94 N36 163.2(5) . . . . ?
C53 N6 C52 C51 0.0(10) . . . . ?
C19 C20 C21 C22 174.9(5) . . . . ?
C19 C20 C25 C24 -173.9(5) . . . . ?
C14 C11 C12 C13 174.3(6) . . . . ?
C14 C11 C10 C9 -174.1(7) . . . . ?
C14 C18 C17 N2 -0.5(14) . . . . ?
C14 C15 C16 N2 0.7(13) . . . . ?
C46 C47 C50 C51 -43.1(9) . . . . ?
C46 C47 C50 C54 135.7(7) . . . . ?
C46 C47 C48 C49 1.9(10) . . . . ?
C91 N33 C97 N26 84.6(6) . . . . ?
C91 N33 C97 C98 -163.6(4) . . . . ?
C91 N33 C92 O32 -16.8(9) . . . . ?
C91 N33 C92 N34 164.1(5) . . . . ?
C91 N32 C96 N27 -87.2(6) . . . . ?
C91 N32 C96 C95 161.2(4) . . . . ?
C91 N32 C90 O31 16.5(8) . . . . ?
C91 N32 C90 N31 -161.6(4) . . . . ?
C80 N23 C81 O27 -15.5(9) . . . . ?
C80 N23 C81 N24 164.4(5) . . . . ?
C80 N23 C100 N36 85.3(6) . . . . ?
C80 N23 C100 C99 -162.5(5) . . . . ?
C80 N37 C79 O26 8.5(8) . . . . ?
C80 N37 C79 N38 -172.0(5) . . . . ?
C94 N35 C99 N24 -115.0(5) . . . . ?
C94 N35 C99 C100 -3.6(6) . . . . ?
C94 N35 C93 N34 117.5(6) . . . . ?
C94 N36 C100 N23 114.7(5) . . . . ?
C94 N36 C100 C99 2.7(6) . . . . ?
C13 N1 C8 C5 -56.0(8) . . . . ?
C13 N1 C9 C10 -1.6(12) . . . . ?
C84 N26 C97 N33 -92.6(5) . . . . ?
C84 N26 C97 C98 156.2(4) . . . . ?
C84 N26 C83 O28 20.9(8) . . . . ?
C84 N26 C83 N25 -159.8(4) . . . . ?
C84 N27 C96 N32 79.9(6) . . . . ?
C84 N27 C96 C95 -168.0(4) . . . . ?
C84 N27 C85 O29 -6.7(8) . . . . ?
C84 N27 C85 N28 171.2(4) . . . . ?
C85 N28 C95 N31 117.0(5) . . . . ?
C85 N28 C95 C96 4.8(5) . . . . ?
C85 N28 C86 N29 -113.2(5) . . . . ?
C85 N27 C96 N32 -112.7(5) . . . . ?
C85 N27 C96 C95 -0.6(5) . . . . ?
C85 N27 C84 N26 114.7(5) . . . . ?
C26 N3 C27 C28 173.1(5) . . . . ?
C26 N3 C31 C30 -173.1(6) . . . . ?
C26 C23 C22 C21 -174.9(5) . . . . ?
C88 N36 C100 N23 -82.1(7) 7_665 . . . ?
C88 N36 C100 C99 165.9(5) 7_665 . . . ?
C88 N36 C94 O33 10.8(10) 7_665 . . . ?
C88 N36 C94 N35 -168.5(5) 7_665 . . . ?
C88 N30 C87 N29 -163.6(5) . . . . ?
C88 N30 C87 O30 13.4(9) . . . . ?
C88 N30 C102 N37 -83.9(6) . . . 7_665 ?
C88 N30 C102 C101 164.1(5) . . . 7_665 ?
C42 C43 C38 C37 179.3(6) . . . . ?
C42 C43 C38 C39 -3.6(9) . . . . ?
C42 C41 C44 N5 100.3(7) . . . . ?
C42 C41 C40 C39 -1.3(11) . . . . ?
C31 N3 C27 C28 -1.8(9) . . . . ?
C31 N3 C26 C23 -53.4(7) . . . . ?
C12 C11 C14 C18 18.1(10) . . . . ?
C12 C11 C14 C15 -160.1(6) . . . . ?
C12 C11 C10 C9 2.9(11) . . . . ?
C82 N24 C81 O27 10.2(9) . . . . ?
C82 N24 C81 N23 -169.7(5) . . . . ?
C82 N24 C99 N35 -81.0(7) . . . . ?
C82 N24 C99 C100 167.7(5) . . . . ?
C82 N25 C98 N34 88.7(6) . . . . ?
C82 N25 C98 C97 -160.0(4) . . . . ?
C82 N25 C83 O28 -18.3(8) . . . . ?
C82 N25 C83 N26 162.5(5) . . . . ?
C45 N5 C44 C41 90.7(7) . . . . ?
C45 N5 C49 C48 -0.4(10) . . . . ?
C55 N7 C71 N22 106.1(9) . . . . ?
C55 N7 C71 C72 -7.5(8) . . . . ?
C55 N8 C56 N9 123.9(7) . . . . ?
C55 N8 C72 C71 -12.4(7) . . . . ?
C55 N8 C72 N21 -122.7(8) . . . . ?
C44 N5 C45 C46 -174.7(6) . . . . ?
C44 N5 C49 C48 176.0(6) . . . . ?
C44 C41 C42 C43 -178.4(6) . . . . ?
C44 C41 C40 C39 176.7(6) . . . . ?
C10 C11 C14 C18 -165.0(8) . . . . ?
C10 C11 C14 C15 16.8(10) . . . . ?
C10 C11 C12 C13 -2.7(10) . . . . ?
C61 N13 C60 N12 -114.0(8) . . . . ?
C61 N13 C77 N16 107.3(9) . . . . ?
C61 N13 C77 C78 -3.3(8) . . . . ?
C61 N14 C78 N15 -122.1(8) . . . . ?
C61 N14 C78 C77 -9.8(7) . . . . ?
C71 N22 C69 O22 179.3(6) . . . . ?
C71 N22 C69 N21 -1.6(8) . . . . ?
C71 N22 C70 N14 -86.9(9) . . . 5_665 ?
C71 N7 C55 O18 179.0(6) . . . . ?
C71 N7 C55 N8 -0.2(8) . . . . ?
C71 C72 N21 C69 -12.0(7) . . . . ?
C71 C72 N21 C68 164.2(7) . . . . ?
C9 N1 C8 C5 128.4(7) . . . . ?
C9 N1 C13 C12 1.8(9) . . . . ?
C38 C43 C42 C41 2.8(10) . . . . ?
C38 C39 C40 C41 0.5(11) . . . . ?
C36 C32 C33 C34 0.0(10) . . . . ?
C59 N11 C58 N10 -111.3(8) . . . . ?
C59 N11 C75 N18 116.8(9) . . . . ?
C59 N11 C75 C76 3.8(8) . . . . ?
C59 N12 C60 N13 118.7(8) . . . . ?
C59 N12 C76 N17 -111.7(9) . . . . ?
C59 N12 C76 C75 -0.3(9) . . . . ?
C60 N12 C59 N11 164.6(7) . . . . ?
C60 N12 C59 O20 -14.6(12) . . . . ?
C60 N12 C76 N17 86.2(10) . . . . ?
C60 N12 C76 C75 -162.3(7) . . . . ?
C60 N13 C61 N14 -165.8(6) . . . . ?
C60 N13 C61 O21 15.5(11) . . . . ?
C60 N13 C77 N16 -89.2(9) . . . . ?
C60 N13 C77 C78 160.2(6) . . . . ?
C49 N5 C45 C46 1.7(10) . . . . ?
C49 N5 C44 C41 -85.7(7) . . . . ?
C69 N22 C71 N7 -118.7(8) . . . . ?
C69 N22 C71 C72 -5.8(7) . . . . ?
C69 N22 C70 N14 124.1(8) . . . 5_665 ?
C56 N8 C55 O18 -12.1(10) . . . . ?
C56 N8 C55 N7 167.0(6) . . . . ?
C56 N8 C72 C71 -171.0(6) . . . . ?
C56 N8 C72 N21 78.7(10) . . . . ?
C18 C14 C15 C16 -2.4(11) . . . . ?
C63 N16 C77 N13 -122.1(9) . . . . ?
C63 N16 C77 C78 -11.6(8) . . . . ?
C63 N16 C64 N17 129.4(8) . . . . ?
C63 N15 C62 N7 -114.2(9) . . . 5_665 ?
C63 N15 C78 N14 107.7(9) . . . . ?
C63 N15 C78 C77 -4.3(8) . . . . ?
C33 C32 C36 C35 0.5(11) . . . . ?
C40 C41 C42 C43 -0.3(10) . . . . ?
C40 C41 C44 N5 -77.7(8) . . . . ?
C40 C39 C38 C37 179.2(6) . . . . ?
C40 C39 C38 C43 1.9(10) . . . . ?
C34 N4 C35 C36 -2.0(14) . . . . ?
C77 N16 C63 N15 9.5(9) . . . . ?
C77 N16 C63 O25 -171.3(8) . . . . ?
C77 N16 C64 N17 -80.5(10) . . . . ?
C77 N13 C61 N14 -2.8(8) . . . . ?
C77 N13 C61 O21 178.5(6) . . . . ?
C77 N13 C60 N12 84.5(9) . . . . ?
C15 C14 C18 C17 2.3(12) . . . . ?
C17 N2 C16 C15 1.0(13) . . . . ?
C65 N18 C66 N19 109.5(9) . . . . ?
C65 N18 C75 N11 -115.9(9) . . . . ?
C65 N18 C75 C76 -3.9(9) . . . . ?
C65 N17 C64 N16 -124.0(9) . . . . ?
C65 N17 C76 N12 116.2(9) . . . . ?
C65 N17 C76 C75 4.1(9) . . . . ?
C62 N15 C63 N16 -167.6(8) . . . . ?
C62 N15 C63 O25 13.2(13) . . . . ?
C62 N15 C78 N14 -87.6(10) . . . . ?
C62 N15 C78 C77 160.4(8) . . . . ?
C62 N7 C55 O18 2.4(11) 5_665 . . . ?
C62 N7 C55 N8 -176.7(7) 5_665 . . . ?
C62 N7 C71 N22 -77.4(10) 5_665 . . . ?
C62 N7 C71 C72 169.0(7) 5_665 . . . ?
C58 N11 C59 N12 -174.4(7) . . . . ?
C58 N11 C59 O20 4.8(12) . . . . ?
C58 N11 C75 N18 -73.1(10) . . . . ?
C58 N11 C75 C76 174.0(7) . . . . ?
C35 N4 C34 C33 2.6(13) . . . . ?
C48 C47 C50 C51 135.7(7) . . . . ?
C48 C47 C50 C54 -45.4(9) . . . . ?
C48 C47 C46 C45 -0.7(10) . . . . ?
C78 N14 C61 N13 8.3(8) . . . . ?
C78 N14 C61 O21 -173.0(6) . . . . ?
C78 N15 C63 N16 -2.9(9) . . . . ?
C78 N15 C63 O25 177.9(8) . . . . ?
C78 N15 C62 N7 82.9(10) . . . 5_665 ?
C73 C74 N10 C57 -1.9(8) . . . . ?
C73 C74 N10 C58 -164.5(7) . . . . ?
C73 C74 N19 C67 3.4(9) . . . . ?
C73 C74 N19 C66 173.8(7) . . . . ?
C74 C73 N20 C67 -2.8(8) . . . . ?
C74 C73 N20 C68 -168.3(7) . . . . ?
C74 C73 N9 C56 163.0(7) . . . . ?
C74 C73 N9 C57 5.7(8) . . . . ?
C72 N8 C55 O18 -170.8(6) . . . . ?
C72 N8 C55 N7 8.4(8) . . . . ?
C72 N8 C56 N9 -80.0(8) . . . . ?
C16 N2 C17 C18 -1.1(14) . . . . ?
C70 N14 C61 N13 165.8(7) 5_665 . . . ?
C70 N14 C61 O21 -15.5(11) 5_665 . . . ?
C70 N14 C78 N15 81.1(9) 5_665 . . . ?
C70 N14 C78 C77 -166.7(7) 5_665 . . . ?
C70 N22 C71 N7 89.9(9) . . . . ?
C70 N22 C71 C72 -157.2(7) . . . . ?
C70 N22 C69 O22 -27.9(11) . . . . ?
C70 N22 C69 N21 151.2(7) . . . . ?
C66 N18 C65 N17 168.6(7) . . . . ?
C66 N18 C65 O24 -11.3(14) . . . . ?
C66 N18 C75 N11 82.4(10) . . . . ?
C66 N18 C75 C76 -165.6(7) . . . . ?
C64 N17 C65 N18 -164.0(8) . . . . ?
C64 N17 C65 O24 15.9(13) . . . . ?
C64 N17 C76 N12 -86.3(10) . . . . ?
C64 N17 C76 C75 161.5(8) . . . . ?
C64 N16 C63 N15 162.2(7) . . . . ?
C64 N16 C63 O25 -18.6(13) . . . . ?
C64 N16 C77 N13 84.9(10) . . . . ?
C64 N16 C77 C78 -164.6(7) . . . . ?
C75 N18 C65 N17 6.5(9) . . . . ?
C75 N18 C65 O24 -173.4(8) . . . . ?
C75 N18 C66 N19 -90.6(10) . . . . ?
C75 N11 C59 N12 -4.1(8) . . . . ?
C75 N11 C59 O20 175.2(7) . . . . ?
C75 N11 C58 N10 79.6(9) . . . . ?
C76 N12 C59 N11 2.7(9) . . . . ?
C76 N12 C59 O20 -176.6(7) . . . . ?
C76 N12 C60 N13 -80.7(10) . . . . ?
C76 N17 C65 N18 -6.8(10) . . . . ?
C76 N17 C65 O24 173.1(8) . . . . ?
C76 N17 C64 N16 80.6(11) . . . . ?
N21 C68 N20 C67 115.1(8) . . . . ?
N21 C68 N20 C73 -80.9(10) . . . . ?
N20 C67 N19 C74 -5.4(9) . . . . ?
N20 C67 N19 C66 -175.7(7) . . . . ?
N20 C73 C74 N10 -122.0(6) . . . . ?
N20 C73 C74 N19 -0.3(8) . . . . ?
N20 C73 N9 C56 -84.1(10) . . . . ?
N20 C73 N9 C57 118.6(8) . . . . ?
N20 C68 N21 C69 -96.6(9) . . . . ?
N20 C68 N21 C72 87.7(9) . . . . ?
N9 C57 N10 C58 168.3(7) . . . . ?
N9 C57 N10 C74 5.6(8) . . . . ?
N9 C73 C74 N10 -2.2(8) . . . . ?
N9 C73 C74 N19 119.5(6) . . . . ?
N9 C73 N20 C67 -115.9(8) . . . . ?
N9 C73 N20 C68 78.6(10) . . . . ?
N10 C57 N9 C56 -165.3(7) . . . . ?
N10 C57 N9 C73 -7.1(8) . . . . ?
N10 C74 N19 C67 115.6(9) . . . . ?
N10 C74 N19 C66 -74.0(11) . . . . ?
N19 C67 N20 C73 5.0(9) . . . . ?
N19 C67 N20 C68 170.8(7) . . . . ?
N19 C74 N10 C57 -113.4(9) . . . . ?
N19 C74 N10 C58 84.0(11) . . . . ?
C23 C24 C25 C20 -1.0(8) . . . . ?
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 -0.510 0.019 -0.260 2357.6 652.1 ?
2 -0.559 -0.160 0.191 2357.6 652.1 ?
3 0.193 0.175 0.194 60.6 17.0 ?
4 0.193 0.825 0.694 60.6 13.0 ?
5 0.307 0.325 0.806 60.6 11.8 ?
6 0.307 0.675 0.306 60.6 15.8 ?
7 0.693 0.325 0.694 60.6 13.0 ?
8 0.693 0.675 0.194 60.6 17.0 ?
9 0.807 0.175 0.306 60.6 15.8 ?
10 0.807 0.825 0.806 60.6 11.8 ?
