#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569132.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_1569132
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             2022-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-10 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.549(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.392(8)
_cell_length_b                   17.139(3)
_cell_length_c                   36.582(8)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    240.00
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.689
_cell_volume                     25382(9)
_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      240.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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            157023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.690
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8243.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         3.497
_refine_diff_density_min         -4.038
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         29262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+187.6814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23750
_reflns_number_total             29262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_240K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        25382(8)
_cod_database_code               1569132
_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:
 C101(H101), C97(H97), C98(H98), C102(H102), C99(H99), C96(H96), C95(H95),
 C76(H76), C77(H77), C74(H74), C73(H73), C78(H78), C75(H75), C72(H72),
 C100(H100), C71(H71)
2.c Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B), C89(H89A,H89B), C8(H8A,H8B), C82(H82A,H82B), C87(H87A,H87B),
 C26(H26A,H26B), C86(H86A,H86B), C91(H91A,H91B), C56(H56A,H56B), C44(H44A,H44B),
  C64(H64A,H64B), C61(H61A,H61B), C62(H62A,H62B), C58(H58A,H58B), C68(H68A,
 H68B), C70(H70A,H70B), C80(H80A,H80B), C93(H93A,H93B), C66(H66A,H66B)
2.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C28(H28), C30(H30), C52(H52), C3(H3), C6(H6), C51(H51),
 C27(H27), C4(H4), C7(H7), C53(H53), C31(H31), C43(H43), C12(H12), C42(H42),
 C54(H54), C46(H46), C39(H39), C36(H36), C45(H45), C10(H10), C35(H35), C13(H13),
  C33(H33), C9(H9), C40(H40), C15(H15), C18(H18), C17(H17), C49(H49), C48(H48),
 C34(H34), C16(H16), C24(H24), C25(H25)
;
_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 0.66984(2) -0.35610(2) 0.65931(2) 0.02756(5) Uani 1 1 d . . . . .
U3 U 0.65733(2) -0.56172(2) 0.71140(2) 0.02905(5) Uani 1 1 d . . . . .
U2 U 0.59205(2) -0.41390(2) 0.64248(2) 0.05279(7) Uani 1 1 d . . . . .
O21 O 0.53028(11) -0.3044(4) 0.4826(2) 0.0939(19) Uani 1 1 d . . . . .
O1 O 0.66671(9) -0.4099(2) 0.61568(12) 0.0419(8) Uani 1 1 d . . . . .
O10 O 0.65907(8) -0.24009(19) 0.61576(11) 0.0375(7) Uani 1 1 d . . . . .
O14 O 0.68800(8) -0.6793(2) 0.76125(12) 0.0374(7) Uani 1 1 d . . . . .
O13 O 0.70705(8) -0.5574(2) 0.71914(13) 0.0408(8) Uani 1 1 d . . . . .
O15 O 0.64097(9) -0.6494(2) 0.74864(13) 0.0445(9) Uani 1 1 d . . . . .
O8 O 0.61312(8) -0.3298(2) 0.61680(13) 0.0434(9) Uani 1 1 d . . . . .
O12 O 0.71765(8) -0.43236(19) 0.71763(12) 0.0366(7) Uani 1 1 d . . . . .
O7 O 0.64424(8) -0.4523(2) 0.67064(13) 0.0413(8) Uani 1 1 d . . . . .
O3 O 0.64018(10) -0.6242(2) 0.66340(13) 0.0475(9) Uani 1 1 d . . . . .
O2 O 0.67530(9) -0.2993(2) 0.70417(12) 0.0410(8) Uani 1 1 d . . . . .
O32 O 0.73302(9) 0.4727(2) 0.37944(13) 0.0460(9) Uani 1 1 d . . . . .
O16 O 0.72212(9) -0.2985(3) 0.68075(13) 0.0530(10) Uani 1 1 d . . . . .
H16A H 0.718970 -0.276415 0.657630 0.080 Uiso 1 1 d R U . . .
H16B H 0.735880 -0.334695 0.687510 0.080 Uiso 1 1 d R U . . .
O4 O 0.67659(10) -0.5051(2) 0.76167(14) 0.0487(9) Uani 1 1 d . . . . .
N37 N 0.80026(10) 0.0299(2) 0.41499(14) 0.0375(9) Uani 1 1 d . . . . .
O28 O 0.70996(10) 0.0643(2) 0.34109(14) 0.0468(9) Uani 1 1 d . . . . .
O29 O 0.77450(10) -0.0477(2) 0.43666(13) 0.0460(9) Uani 1 1 d . . . . .
N27 N 0.70814(10) 0.3737(2) 0.32618(13) 0.0340(8) Uani 1 1 d . . . . .
N25 N 0.79357(10) 0.2131(2) 0.37192(14) 0.0361(9) Uani 1 1 d . . . . .
O27 O 0.63803(11) 0.1991(2) 0.31688(15) 0.0549(10) Uani 1 1 d . . . . .
N34 N 0.67032(10) 0.2650(2) 0.30181(14) 0.0346(9) Uani 1 1 d . . . . .
O9 O 0.60430(10) -0.5266(3) 0.68527(18) 0.0672(14) Uani 1 1 d . . . . .
O31 O 0.80087(9) 0.3425(2) 0.39340(13) 0.0423(8) Uani 1 1 d . . . . .
N24 N 0.83759(11) 0.1404(2) 0.43769(14) 0.0381(9) Uani 1 1 d . . . . .
N3 N 0.88613(9) -0.5843(2) 0.86362(14) 0.0376(9) Uani 1 1 d . . . . .
O11 O 0.61438(11) -0.2705(3) 0.54721(15) 0.0672(13) Uani 1 1 d . . . . .
O18 O 0.54896(9) -0.3106(3) 0.59736(18) 0.0681(14) Uani 1 1 d . . . . .
O30 O 0.86516(11) 0.2324(2) 0.49506(14) 0.0534(10) Uani 1 1 d . . . . .
N33 N 0.63892(11) 0.3334(3) 0.31350(16) 0.0426(10) Uani 1 1 d . . . . .
N2 N 0.7734(2) 0.2073(4) 0.4481(3) 0.0769(19) Uani 1 1 d . . . . .
O33 O 0.70127(10) 0.5613(2) 0.44363(14) 0.0548(10) Uani 1 1 d . . . . .
O5 O 0.57347(11) -0.4703(3) 0.59208(18) 0.0766(15) Uani 1 1 d . . . . .
N28 N 0.67780(11) 0.4413(2) 0.34095(14) 0.0371(9) Uani 1 1 d . . . . .
N20 N 0.49273(15) -0.0275(5) 0.6687(2) 0.083(2) Uani 1 1 d . . . . .
N23 N 0.86542(11) 0.1009(3) 0.50926(15) 0.0421(10) Uani 1 1 d . . . . .
N8 N 0.51078(12) -0.2829(3) 0.6107(2) 0.0711(18) Uani 1 1 d . . . . .
N26 N 0.75060(10) 0.2930(2) 0.33446(14) 0.0351(9) Uani 1 1 d . . . . .
N7 N 0.49412(13) -0.3420(3) 0.5467(3) 0.076(2) Uani 1 1 d . . . . .
N17 N 0.44228(12) -0.2737(3) 0.5128(3) 0.077(2) Uani 1 1 d . . . . .
N18 N 0.45487(13) -0.2397(4) 0.5801(3) 0.081(2) Uani 1 1 d . . . . .
O26 O 0.60888(11) 0.2837(2) 0.38509(15) 0.0567(11) Uani 1 1 d . . . . .
N35 N 0.71395(10) 0.1824(2) 0.31445(14) 0.0361(9) Uani 1 1 d . . . . .
N14 N 0.48188(13) -0.3378(4) 0.4722(3) 0.079(2) Uani 1 1 d . . . . .
N13 N 0.47918(14) -0.2893(4) 0.4137(3) 0.0792(19) Uani 1 1 d . . . . .
C37 C 0.66574(12) -0.6941(3) 0.76638(15) 0.0338(10) Uani 1 1 d . . . . .
N38 N 0.82978(11) -0.0129(3) 0.48578(14) 0.0403(9) Uani 1 1 d . . . . .
N15 N 0.42202(14) -0.2505(4) 0.3744(3) 0.078(2) Uani 1 1 d . . . . .
N1 N 0.66316(11) 0.0930(3) 0.49707(15) 0.0397(9) Uani 1 1 d . . . . .
N16 N 0.42786(13) -0.2803(3) 0.4375(2) 0.0756(19) Uani 1 1 d . . . . .
N6 N 0.72554(13) -0.7650(3) 1.11474(17) 0.0539(12) Uani 1 1 d . . . . .
N30 N 0.65568(10) 0.5189(2) 0.43840(14) 0.0372(9) Uani 1 1 d . . . . .
N29 N 0.65769(11) 0.4990(3) 0.38004(15) 0.0416(10) Uani 1 1 d . . . . .
O20 O 0.60924(10) 0.0622(3) 0.69692(17) 0.0667(13) Uani 1 1 d . . . . .
O19 O 0.58007(11) -0.1398(3) 0.68440(18) 0.0692(13) Uani 1 1 d . . . . .
C101 C 0.83316(13) 0.0574(3) 0.43353(16) 0.0365(10) Uani 1 1 d . . . . .
H101 H 0.841444 0.034341 0.417263 0.044 Uiso 1 1 calc R U . . .
N32 N 0.62146(11) 0.3873(3) 0.35706(15) 0.0425(10) Uani 1 1 d . . . . .
C23 C 0.82743(11) -0.5667(3) 0.79405(16) 0.0356(10) Uani 1 1 d . . . . .
C20 C 0.76229(10) -0.5220(3) 0.75331(14) 0.0282(9) Uani 1 1 d . . . . .
C97 C 0.65359(12) 0.3927(3) 0.30248(17) 0.0352(10) Uani 1 1 d . . . . .
H97 H 0.636665 0.424284 0.275812 0.042 Uiso 1 1 calc R U . . .
C29 C 0.93594(12) -0.5638(3) 0.95483(18) 0.0400(11) Uani 1 1 d . . . . .
N5 N 0.68220(15) -0.9351(3) 0.91162(18) 0.0520(13) Uani 1 1 d . . . . .
O25 O 0.39146(10) -0.1823(3) 0.3914(2) 0.0868(18) Uani 1 1 d . . . . .
O6 O 0.60684(10) -0.3545(3) 0.69185(16) 0.0599(11) Uani 1 1 d . . . . .
O17 O 0.54280(12) -0.4454(3) 0.6405(2) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.532558 -0.403350 0.637200 0.136 Uiso 1 1 d R U . . .
H17B H 0.549288 -0.462460 0.666460 0.136 Uiso 1 1 d R U . . .
N31 N 0.61849(11) 0.4081(3) 0.41433(15) 0.0439(10) Uani 1 1 d . . . . .
N36 N 0.75673(10) 0.1014(2) 0.34826(14) 0.0364(9) Uani 1 1 d . . . . .
N12 N 0.57577(13) 0.1701(4) 0.6780(2) 0.0739(18) Uani 1 1 d . . . . .
N11 N 0.56811(14) 0.0666(4) 0.7060(2) 0.0703(17) Uani 1 1 d . . . . .
C98 C 0.67483(11) 0.3449(3) 0.29302(16) 0.0328(10) Uani 1 1 d . . . . .
H98 H 0.667567 0.351838 0.261426 0.039 Uiso 1 1 calc R U . . .
C38 C 0.66780(12) -0.7643(3) 0.79183(16) 0.0343(10) Uani 1 1 d . . . . .
C22 C 0.81525(12) -0.4979(3) 0.76892(18) 0.0391(11) Uani 1 1 d . . . . .
H22 H 0.828939 -0.466876 0.765349 0.047 Uiso 1 1 calc R U . . .
C90 C 0.70893(13) 0.4333(3) 0.35159(16) 0.0361(10) Uani 1 1 d . . . . .
C102 C 0.85362(13) 0.0289(3) 0.48371(17) 0.0392(11) Uani 1 1 d . . . . .
H102 H 0.872115 -0.005193 0.491282 0.047 Uiso 1 1 calc R U . . .
C21 C 0.78293(11) -0.4752(3) 0.74915(17) 0.0350(10) Uani 1 1 d . . . . .
H21 H 0.774948 -0.428093 0.732886 0.042 Uiso 1 1 calc R U . . .
C1 C 0.63710(12) -0.2251(3) 0.57374(18) 0.0402(11) Uani 1 1 d . . . . .
C28 C 0.91498(13) -0.5029(3) 0.92795(18) 0.0429(12) Uani 1 1 d . . . . .
H28 H 0.917763 -0.453650 0.941088 0.052 Uiso 1 1 calc R U . . .
C79 C 0.79889(13) -0.0137(3) 0.44481(17) 0.0371(10) Uani 1 1 d . . . . .
C30 C 0.92969(13) -0.6357(3) 0.93409(19) 0.0454(13) Uani 1 1 d . . . . .
H30 H 0.942600 -0.678930 0.951498 0.054 Uiso 1 1 calc R U . . .
O23 O 0.43782(12) -0.0416(4) 0.60759(18) 0.0818(16) Uani 1 1 d . . . . .
N4 N 1.02203(14) -0.5191(5) 1.09101(19) 0.0738(18) Uani 1 1 d . . . . .
C84 C 0.61150(14) 0.3503(4) 0.3149(2) 0.0479(13) Uani 1 1 d . . . . .
H84A H 0.599903 0.301569 0.311017 0.057 Uiso 1 1 calc R U . . .
H84B H 0.595971 0.384634 0.289361 0.057 Uiso 1 1 calc R U . . .
C52 C 0.70107(16) -0.7360(4) 1.0737(2) 0.0521(14) Uani 1 1 d . . . . .
H52 H 0.689532 -0.691795 1.072493 0.062 Uiso 1 1 calc R U . . .
O24 O 0.42052(10) -0.1605(3) 0.5183(2) 0.0749(15) Uani 1 1 d . . . . .
C2 C 0.63885(12) -0.1468(3) 0.55686(16) 0.0331(10) Uani 1 1 d . . . . .
C3 C 0.61446(13) -0.1241(3) 0.51205(17) 0.0416(11) Uani 1 1 d . . . . .
H3 H 0.597125 -0.158503 0.492083 0.050 Uiso 1 1 calc R U . . .
C94 C 0.85646(12) 0.1656(3) 0.48169(18) 0.0399(11) Uani 1 1 d . . . . .
C99 C 0.73732(12) 0.2203(3) 0.30933(16) 0.0342(10) Uani 1 1 d . . . . .
H99 H 0.728257 0.226657 0.276935 0.041 Uiso 1 1 calc R U . . .
C81 C 0.72554(13) 0.1113(3) 0.33563(17) 0.0368(10) Uani 1 1 d . . . . .
C89 C 0.66812(14) 0.5114(3) 0.35167(19) 0.0424(12) Uani 1 1 d . . . . .
H89A H 0.686798 0.547795 0.366997 0.051 Uiso 1 1 calc R U . . .
H89B H 0.650032 0.535953 0.323244 0.051 Uiso 1 1 calc R U . . .
C6 C 0.66460(13) -0.0214(3) 0.57093(18) 0.0406(11) Uani 1 1 d . . . . .
H6 H 0.681389 0.013851 0.591207 0.049 Uiso 1 1 calc R U . . .
C8 C 0.64031(14) 0.0822(3) 0.5098(2) 0.0443(12) Uani 1 1 d . . . . .
H8A H 0.617736 0.093761 0.483248 0.053 Uiso 1 1 calc R U . . .
H8B H 0.646089 0.119683 0.533701 0.053 Uiso 1 1 calc R U . . .
C83 C 0.64783(13) 0.2597(3) 0.31116(18) 0.0415(11) Uani 1 1 d . . . . .
C51 C 0.69233(16) -0.7684(3) 1.0336(2) 0.0511(14) Uani 1 1 d . . . . .
H51 H 0.675210 -0.746635 1.005536 0.061 Uiso 1 1 calc R U . . .
C27 C 0.89040(13) -0.5137(3) 0.88269(18) 0.0453(13) Uani 1 1 d . . . . .
H27 H 0.876483 -0.472018 0.864875 0.054 Uiso 1 1 calc R U . . .
C11 C 0.70544(14) 0.1285(3) 0.47432(19) 0.0428(12) Uani 1 1 d . . . . .
C4 C 0.61574(13) -0.0514(3) 0.49701(18) 0.0413(11) Uani 1 1 d . . . . .
H4 H 0.599412 -0.036775 0.466681 0.050 Uiso 1 1 calc R U . . .
C7 C 0.66387(12) -0.0950(3) 0.58629(17) 0.0387(11) Uani 1 1 d . . . . .
H7 H 0.680322 -0.109565 0.616584 0.046 Uiso 1 1 calc R U . . .
C53 C 0.74125(15) -0.8275(4) 1.1155(2) 0.0562(15) Uani 1 1 d . . . . .
H53 H 0.757947 -0.848895 1.143914 0.067 Uiso 1 1 calc R U . . .
C31 C 0.90510(13) -0.6451(3) 0.88874(19) 0.0448(12) Uani 1 1 d . . . . .
H31 H 0.901452 -0.694295 0.875118 0.054 Uiso 1 1 calc R U . . .
C43 C 0.69468(14) -0.8141(3) 0.8125(2) 0.0444(12) Uani 1 1 d . . . . .
H43 H 0.711925 -0.804429 0.810015 0.053 Uiso 1 1 calc R U . . .
C12 C 0.71674(13) 0.0952(3) 0.51588(18) 0.0446(12) Uani 1 1 d . . . . .
H12 H 0.739325 0.083799 0.537098 0.054 Uiso 1 1 calc R U . . .
C88 C 0.67433(13) 0.5298(3) 0.42258(18) 0.0399(11) Uani 1 1 d . . . . .
C92 C 0.78343(12) 0.2878(3) 0.36942(16) 0.0341(10) Uani 1 1 d . . . . .
C47 C 0.69990(15) -0.8709(3) 0.9922(2) 0.0473(13) Uani 1 1 d . . . . .
C19 C 0.72689(11) -0.5013(2) 0.72808(13) 0.0303(9) Uani 1 1 d . . . . .
C96 C 0.62538(12) 0.4709(3) 0.36332(17) 0.0380(11) Uani 1 1 d . . . . .
H96 H 0.607747 0.499259 0.335624 0.046 Uiso 1 1 calc R U . . .
C42 C 0.69616(17) -0.8779(3) 0.8367(2) 0.0526(15) Uani 1 1 d . . . . .
H42 H 0.714880 -0.910368 0.851819 0.063 Uiso 1 1 calc R U . . .
C54 C 0.73470(15) -0.8629(4) 1.0773(2) 0.0524(14) Uani 1 1 d . . . . .
H54 H 0.747214 -0.905828 1.079575 0.063 Uiso 1 1 calc R U . . .
C50 C 0.70906(15) -0.8335(3) 1.03521(19) 0.0471(13) Uani 1 1 d . . . . .
C82 C 0.67897(12) 0.1993(3) 0.28625(17) 0.0370(10) Uani 1 1 d . . . . .
H82A H 0.671591 0.209545 0.255148 0.044 Uiso 1 1 calc R U . . .
H82B H 0.667108 0.153099 0.285343 0.044 Uiso 1 1 calc R U . . .
C87 C 0.66201(15) 0.5615(3) 0.47694(18) 0.0427(12) Uani 1 1 d . . . . .
H87A H 0.680231 0.598062 0.487599 0.051 Uiso 1 1 calc R U . . .
H87B H 0.642378 0.592292 0.466979 0.051 Uiso 1 1 calc R U . . .
C46 C 0.66727(15) -0.8821(4) 0.9562(2) 0.0502(13) Uani 1 1 d . . . . .
H46 H 0.650533 -0.867671 0.958966 0.060 Uiso 1 1 calc R U . . .
C26 C 0.86196(12) -0.5945(4) 0.81339(18) 0.0462(13) Uani 1 1 d . . . . .
H26A H 0.860986 -0.649968 0.806091 0.055 Uiso 1 1 calc R U . . .
H26B H 0.869954 -0.565981 0.798490 0.055 Uiso 1 1 calc R U . . .
O22 O 0.46474(12) 0.1570(4) 0.6023(2) 0.0911(18) Uani 1 1 d . . . . .
C39 C 0.64140(14) -0.7818(4) 0.7938(2) 0.0524(15) Uani 1 1 d . . . . .
H39 H 0.622783 -0.749062 0.779216 0.063 Uiso 1 1 calc R U . . .
C41 C 0.66997(17) -0.8944(3) 0.8387(2) 0.0493(14) Uani 1 1 d . . . . .
C36 C 0.99271(14) -0.5971(4) 1.0236(2) 0.0571(16) Uani 1 1 d . . . . .
H36 H 0.992920 -0.641198 1.008463 0.069 Uiso 1 1 calc R U . . .
C45 C 0.65908(17) -0.9142(4) 0.9164(2) 0.0548(15) Uani 1 1 d . . . . .
H45 H 0.636714 -0.921617 0.892085 0.066 Uiso 1 1 calc R U . . .
C86 C 0.60782(13) 0.3952(4) 0.44287(18) 0.0465(13) Uani 1 1 d . . . . .
H86A H 0.591225 0.434546 0.435680 0.056 Uiso 1 1 calc R U . . .
H86B H 0.597329 0.343841 0.435952 0.056 Uiso 1 1 calc R U . . .
C10 C 0.67174(18) 0.1400(5) 0.4439(2) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.662751 0.159683 0.414729 0.084 Uiso 1 1 calc R U . . .
C14 C 0.72878(16) 0.1532(3) 0.4645(2) 0.0474(13) Uani 1 1 d . . . . .
C95 C 0.62364(13) 0.4854(3) 0.40349(17) 0.0395(11) Uani 1 1 d . . . . .
H95 H 0.605377 0.521290 0.394970 0.047 Uiso 1 1 calc R U . . .
C35 C 1.02021(16) -0.5784(5) 1.0672(2) 0.070(2) Uani 1 1 d . . . . .
H35 H 1.038835 -0.610867 1.080585 0.084 Uiso 1 1 calc R U . . .
C85 C 0.61560(13) 0.3524(3) 0.38545(19) 0.0424(12) Uani 1 1 d . . . . .
C13 C 0.69551(13) 0.0788(3) 0.52615(19) 0.0443(12) Uani 1 1 d . . . . .
H13 H 0.703854 0.056789 0.554641 0.053 Uiso 1 1 calc R U . . .
C33 C 0.96630(15) -0.4873(4) 1.0272(2) 0.0590(16) Uani 1 1 d . . . . .
H33 H 0.948176 -0.453474 1.015112 0.071 Uiso 1 1 calc R U . . .
C91 C 0.73313(12) 0.3667(3) 0.31869(18) 0.0356(10) Uani 1 1 d . . . . .
H91A H 0.749056 0.409361 0.334506 0.043 Uiso 1 1 calc R U . . .
H91B H 0.722682 0.372102 0.286088 0.043 Uiso 1 1 calc R U . . .
C55 C 0.52018(14) -0.3119(4) 0.5855(3) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.65116(17) 0.1227(5) 0.4560(2) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.628357 0.131883 0.435037 0.084 Uiso 1 1 calc R U . . .
C76 C 0.46425(15) -0.3348(4) 0.5436(3) 0.080(3) Uani 1 1 d . . . . .
H76 H 0.452614 -0.385359 0.536168 0.096 Uiso 1 1 calc R U . . .
C32 C 0.96498(12) -0.5496(3) 1.00264(18) 0.0437(12) Uani 1 1 d . . . . .
C40 C 0.64271(17) -0.8468(4) 0.8170(2) 0.0579(16) Uani 1 1 d . . . . .
H40 H 0.624940 -0.858449 0.818074 0.069 Uiso 1 1 calc R U . . .
C59 C 0.58660(15) 0.0949(5) 0.6936(2) 0.0643(18) Uani 1 1 d . . . . .
C63 C 0.41191(15) -0.2334(4) 0.3997(3) 0.081(3) Uani 1 1 d . . . . .
C56 C 0.53377(16) -0.2614(5) 0.6578(3) 0.081(3) Uani 1 1 d . . . . .
H56A H 0.530574 -0.296104 0.676190 0.097 Uiso 1 1 calc R U . . .
H56B H 0.556305 -0.269338 0.667230 0.097 Uiso 1 1 calc R U . . .
C44 C 0.6720(2) -0.9640(4) 0.8664(2) 0.068(2) Uani 1 1 d . . . . .
H44A H 0.650516 -0.989941 0.850265 0.082 Uiso 1 1 calc R U . . .
H44B H 0.688240 -1.001806 0.870546 0.082 Uiso 1 1 calc R U . . .
C65 C 0.43753(15) -0.2185(4) 0.5350(3) 0.076(2) Uani 1 1 d . . . . .
C64 C 0.41697(15) -0.2882(5) 0.4656(3) 0.081(3) Uani 1 1 d . . . . .
H64A H 0.398714 -0.251717 0.454904 0.097 Uiso 1 1 calc R U . . .
H64B H 0.408456 -0.341125 0.462237 0.097 Uiso 1 1 calc R U . . .
C15 C 0.71960(19) 0.2070(4) 0.4305(2) 0.0652(18) Uani 1 1 d . . . . .
H15 H 0.697908 0.226460 0.411880 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7604(2) 0.1247(4) 0.4885(3) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.767702 0.085992 0.510743 0.086 Uiso 1 1 calc R U . . .
C77 C 0.44701(16) -0.3393(4) 0.4354(3) 0.079(3) Uani 1 1 d . . . . .
H77 H 0.437459 -0.391851 0.431318 0.095 Uiso 1 1 calc R U . . .
C57 C 0.55611(16) -0.1295(5) 0.6840(2) 0.0662(19) Uani 1 1 d . . . . .
C17 C 0.7815(2) 0.1543(5) 0.4791(4) 0.085(3) Uani 1 1 d . . . . .
H17 H 0.803238 0.134915 0.496213 0.102 Uiso 1 1 calc R U . . .
C60 C 0.50019(17) -0.3099(4) 0.4582(3) 0.079(2) Uani 1 1 d . . . . .
C74 C 0.50821(17) -0.1570(6) 0.6782(3) 0.082(3) Uani 1 1 d . . . . .
H74 H 0.508989 -0.193654 0.699741 0.098 Uiso 1 1 calc R U . . .
C61 C 0.49601(17) -0.3805(5) 0.5140(3) 0.087(3) Uani 1 1 d . . . . .
H61A H 0.484696 -0.430827 0.506790 0.104 Uiso 1 1 calc R U . . .
H61B H 0.519285 -0.391075 0.527683 0.104 Uiso 1 1 calc R U . . .
C73 C 0.52084(18) -0.0765(6) 0.6994(3) 0.078(2) Uani 1 1 d . . . . .
H73 H 0.526786 -0.074744 0.730543 0.094 Uiso 1 1 calc R U . . .
C62 C 0.40532(17) -0.2246(5) 0.3280(3) 0.085(3) Uani 1 1 d . . . . .
H62A H 0.400107 -0.270187 0.308641 0.102 Uiso 1 1 calc R U . . .
H62B H 0.384389 -0.199947 0.317785 0.102 Uiso 1 1 calc R U . . .
C49 C 0.7143(2) -0.9266(4) 0.9462(3) 0.065(2) Uani 1 1 d . . . . .
H49 H 0.730454 -0.942455 0.942508 0.078 Uiso 1 1 calc R U . . .
C58 C 0.57440(17) -0.0082(6) 0.7273(2) 0.077(2) Uani 1 1 d . . . . .
H58A H 0.595599 -0.027671 0.735552 0.092 Uiso 1 1 calc R U . . .
H58B H 0.576550 -0.001437 0.755596 0.092 Uiso 1 1 calc R U . . .
C78 C 0.44562(16) -0.3145(4) 0.3940(3) 0.083(3) Uani 1 1 d . . . . .
H78 H 0.438598 -0.357809 0.372139 0.100 Uiso 1 1 calc R U . . .
C48 C 0.72399(18) -0.8949(4) 0.9870(2) 0.0655(19) Uani 1 1 d . . . . .
H48 H 0.746538 -0.889533 1.011122 0.079 Uiso 1 1 calc R U . . .
C34 C 0.99525(19) -0.4757(5) 1.0706(2) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.995768 -0.432773 1.086994 0.090 Uiso 1 1 calc R U . . .
C69 C 0.49460(19) 0.1547(5) 0.6332(3) 0.079(2) Uani 1 1 d . . . . .
C16 C 0.7430(2) 0.2315(5) 0.4244(3) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.736279 0.268360 0.401344 0.090 Uiso 1 1 calc R U . . .
C75 C 0.47618(16) -0.3061(5) 0.5904(3) 0.080(3) Uani 1 1 d . . . . .
H75 H 0.474701 -0.346600 0.608358 0.096 Uiso 1 1 calc R U . . .
C67 C 0.46564(18) -0.0689(5) 0.6350(3) 0.069(2) Uani 1 1 d . . . . .
C68 C 0.4916(2) 0.0537(6) 0.6778(3) 0.089(3) Uani 1 1 d . . . . .
H68A H 0.500580 0.059620 0.709906 0.107 Uiso 1 1 calc R U . . .
H68B H 0.468499 0.070766 0.659402 0.107 Uiso 1 1 calc R U . . .
C72 C 0.54488(18) 0.1234(6) 0.7017(3) 0.083(3) Uani 1 1 d . . . . .
H72 H 0.549875 0.135790 0.731641 0.100 Uiso 1 1 calc R U . . .
C70 C 0.5089(2) 0.2784(6) 0.6137(4) 0.101(3) Uani 1 1 d . . . . .
H70A H 0.484739 0.282288 0.593627 0.121 Uiso 1 1 calc R U . . .
H70B H 0.517295 0.321230 0.635648 0.121 Uiso 1 1 calc R U . . .
C5 C 0.64111(12) 0.0007(3) 0.52647(17) 0.0365(10) Uani 1 1 d . . . . .
C100 C 0.76759(12) 0.1656(3) 0.33466(16) 0.0348(10) Uani 1 1 d . . . . .
H100 H 0.773502 0.148021 0.314580 0.042 Uiso 1 1 calc R U . . .
C80 C 0.77432(13) 0.0283(3) 0.36661(17) 0.0392(11) Uani 1 1 d . . . . .
H80A H 0.758472 -0.012556 0.360176 0.047 Uiso 1 1 calc R U . . .
H80B H 0.783983 0.014321 0.350866 0.047 Uiso 1 1 calc R U . . .
C93 C 0.82801(12) 0.1909(3) 0.40002(18) 0.0392(11) Uani 1 1 d . . . . .
H93A H 0.832883 0.164362 0.380894 0.047 Uiso 1 1 calc R U . . .
H93B H 0.841525 0.238258 0.412047 0.047 Uiso 1 1 calc R U . . .
N21 N 0.51000(15) 0.1039(5) 0.6681(2) 0.080(2) Uani 1 1 d . . . . .
N22 N 0.51805(15) 0.2044(4) 0.6386(2) 0.082(2) Uani 1 1 d . . . . .
N10 N 0.54958(14) -0.0661(4) 0.7001(2) 0.0693(17) Uani 1 1 d . . . . .
N9 N 0.53034(13) -0.1819(4) 0.6669(2) 0.0724(18) Uani 1 1 d . . . . .
N19 N 0.47443(14) -0.1435(4) 0.6386(2) 0.0757(19) Uani 1 1 d . . . . .
C71 C 0.55011(19) 0.1950(5) 0.6812(3) 0.081(2) Uani 1 1 d . . . . .
H71 H 0.556694 0.241589 0.700796 0.097 Uiso 1 1 calc R U . . .
C66 C 0.45094(18) -0.2025(5) 0.6127(3) 0.087(3) Uani 1 1 d . . . . .
H66A H 0.428748 -0.179936 0.596069 0.104 Uiso 1 1 calc R U . . .
H66B H 0.452861 -0.242400 0.633305 0.104 Uiso 1 1 calc R U . . .
C24 C 0.80701(11) -0.6124(3) 0.79881(16) 0.0348(10) Uani 1 1 d . . . . .
H24 H 0.815231 -0.658582 0.816046 0.042 Uiso 1 1 calc R U . . .
C25 C 0.77479(11) -0.5908(3) 0.77847(16) 0.0316(9) Uani 1 1 d . . . . .
H25 H 0.761050 -0.622657 0.781542 0.038 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
O1 U1 U2 101.11(12) . . ?
O1 U1 O10 88.27(15) . . ?
O1 U1 O8 94.79(15) . . ?
O1 U1 O12 91.19(14) . . ?
O1 U1 O7 91.77(16) . . ?
O1 U1 O2 176.49(17) . . ?
O1 U1 O16 90.02(16) . . ?
O10 U1 U2 108.13(8) . . ?
O10 U1 O12 137.76(11) . . ?
O10 U1 O16 69.84(12) . . ?
O8 U1 U2 36.27(9) . . ?
O8 U1 O10 72.28(12) . . ?
O8 U1 O12 149.63(12) . . ?
O8 U1 O16 141.62(13) . . ?
O12 U1 U2 113.37(8) . . ?
O12 U1 O16 67.93(12) . . ?
O7 U1 U2 35.19(8) . . ?
O7 U1 O10 142.35(11) . . ?
O7 U1 O8 70.20(12) . . ?
O7 U1 O12 79.89(11) . . ?
O7 U1 O16 147.80(12) . . ?
O2 U1 U2 82.39(12) . . ?
O2 U1 O10 90.49(14) . . ?
O2 U1 O8 87.95(16) . . ?
O2 U1 O12 87.53(14) . . ?
O2 U1 O7 91.22(16) . . ?
O2 U1 O16 86.47(16) . . ?
O16 U1 U2 168.68(11) . . ?
O14 U3 U2 161.41(7) . . ?
O14 U3 C37 25.98(12) . . ?
O13 U3 U2 120.79(9) . . ?
O13 U3 O14 77.79(12) . . ?
O13 U3 O15 129.30(12) . . ?
O13 U3 C37 103.70(13) . . ?
O15 U3 U2 109.74(8) . . ?
O15 U3 O14 51.79(11) . . ?
O15 U3 C37 25.83(12) . . ?
O7 U3 U2 35.21(8) . . ?
O7 U3 O14 163.34(11) . . ?
O7 U3 O13 85.65(12) . . ?
O7 U3 O15 144.36(12) . . ?
O7 U3 O9 72.38(13) . . ?
O7 U3 C37 169.91(13) . . ?
O3 U3 U2 91.55(13) . . ?
O3 U3 O14 87.81(15) . . ?
O3 U3 O13 89.67(16) . . ?
O3 U3 O15 93.02(16) . . ?
O3 U3 O7 93.98(16) . . ?
O3 U3 O9 89.2(2) . . ?
O3 U3 C37 89.90(15) . . ?
O4 U3 U2 92.72(13) . . ?
O4 U3 O14 88.04(15) . . ?
O4 U3 O13 88.41(16) . . ?
O4 U3 O15 85.24(16) . . ?
O4 U3 O7 89.70(17) . . ?
O4 U3 O3 175.71(19) . . ?
O4 U3 O9 94.0(2) . . ?
O4 U3 C37 86.83(16) . . ?
O9 U3 U2 37.17(10) . . ?
O9 U3 O14 124.24(12) . . ?
O9 U3 O13 157.86(14) . . ?
O9 U3 O15 72.83(13) . . ?
O9 U3 C37 98.41(14) . . ?
C37 U3 U2 135.49(10) . . ?
U3 U2 U1 69.419(12) . . ?
O8 U2 U1 37.14(8) . . ?
O8 U2 U3 105.57(8) . . ?
O8 U2 O9 142.60(12) . . ?
O8 U2 O18 73.61(13) . . ?
O8 U2 O17 144.76(13) . . ?
O7 U2 U1 35.22(8) . . ?
O7 U2 U3 34.51(8) . . ?
O7 U2 O8 71.08(12) . . ?
O7 U2 O9 71.55(12) . . ?
O7 U2 O18 144.57(12) . . ?
O7 U2 O17 144.15(13) . . ?
O9 U2 U1 106.16(9) . . ?
O9 U2 U3 37.04(9) . . ?
O9 U2 O18 143.79(13) . . ?
O9 U2 O17 72.61(14) . . ?
O18 U2 U1 109.54(9) . . ?
O18 U2 U3 178.30(13) . . ?
O5 U2 U1 99.72(18) . . ?
O5 U2 U3 92.28(15) . . ?
O5 U2 O8 90.2(2) . . ?
O5 U2 O7 93.74(19) . . ?
O5 U2 O9 90.6(2) . . ?
O5 U2 O18 89.2(2) . . ?
O5 U2 O6 174.3(2) . . ?
O5 U2 O17 87.3(2) . . ?
O6 U2 U1 85.28(14) . . ?
O6 U2 U3 91.99(13) . . ?
O6 U2 O8 92.25(18) . . ?
O6 U2 O7 91.88(17) . . ?
O6 U2 O9 90.5(2) . . ?
O6 U2 O18 86.57(19) . . ?
O6 U2 O17 87.8(2) . . ?
O17 U2 U1 172.95(17) . . ?
O17 U2 U3 109.65(11) . . ?
O17 U2 O18 71.21(14) . . ?
C1 O10 U1 131.1(3) . . ?
C37 O14 U3 93.0(3) . . ?
C19 O13 U3 131.9(3) . . ?
C37 O15 U3 95.7(3) . . ?
U2 O8 U1 106.59(13) . . ?
C19 O12 U1 140.6(3) . . ?
U3 O7 U1 138.91(15) . . ?
U3 O7 U2 110.28(14) . . ?
U2 O7 U1 109.59(13) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 104.5 . . ?
C79 N37 C101 113.3(4) . . ?
C79 N37 C80 122.2(4) . . ?
C80 N37 C101 121.9(4) . . ?
C90 N27 C98 112.0(4) . . ?
C90 N27 C91 121.1(4) . . ?
C91 N27 C98 121.2(4) . . ?
C92 N25 C100 111.8(4) . . ?
C92 N25 C93 122.7(4) . . ?
C93 N25 C100 123.3(4) . . ?
C83 N34 C98 112.3(4) . . ?
C83 N34 C82 122.5(4) . . ?
C82 N34 C98 121.6(4) . . ?
U3 O9 U2 105.79(15) . . ?
C101 N24 C93 123.4(4) . . ?
C94 N24 C101 113.3(4) . . ?
C94 N24 C93 122.5(4) . . ?
C27 N3 C26 120.3(4) . . ?
C31 N3 C27 120.9(4) . . ?
C31 N3 C26 118.6(4) . . ?
C55 O18 U2 126.1(4) . . ?
C84 N33 C97 121.8(5) . . ?
C83 N33 C97 113.1(4) . . ?
C83 N33 C84 123.2(4) . . ?
C16 N2 C17 115.8(7) . . ?
C90 N28 C97 111.9(4) . . ?
C90 N28 C89 121.3(4) . . ?
C89 N28 C97 121.1(4) . . ?
C67 N20 C73 112.8(8) . . ?
C67 N20 C68 123.5(7) . . ?
C68 N20 C73 122.6(8) . . ?
C94 N23 C102 112.6(4) . . ?
C94 N23 C86 120.8(5) . 7_656 ?
C86 N23 C102 123.5(5) 7_656 . ?
C55 N8 C56 123.4(6) . . ?
C55 N8 C75 110.0(7) . . ?
C56 N8 C75 122.3(7) . . ?
C92 N26 C99 112.4(4) . . ?
C92 N26 C91 122.7(4) . . ?
C91 N26 C99 123.6(4) . . ?
C55 N7 C76 111.6(8) . . ?
C55 N7 C61 124.0(6) . . ?
C61 N7 C76 124.3(7) . . ?
C65 N17 C76 111.2(8) . . ?
C65 N17 C64 119.7(6) . . ?
C64 N17 C76 122.1(7) . . ?
C65 N18 C75 111.2(8) . . ?
C65 N18 C66 124.2(7) . . ?
C75 N18 C66 124.5(7) . . ?
C81 N35 C99 111.4(4) . . ?
C81 N35 C82 120.6(4) . . ?
C82 N35 C99 123.8(4) . . ?
C77 N14 C61 122.4(7) . . ?
C60 N14 C77 112.0(7) . . ?
C60 N14 C61 123.5(6) . . ?
C60 N13 C78 111.3(8) . . ?
C60 N13 C70 120.8(6) . 5_656 ?
C78 N13 C70 122.2(8) . 5_656 ?
O14 C37 U3 61.1(2) . . ?
O14 C37 C38 121.1(4) . . ?
O15 C37 U3 58.5(2) . . ?
O15 C37 O14 119.5(4) . . ?
O15 C37 C38 119.4(4) . . ?
C38 C37 U3 176.0(4) . . ?
C79 N38 C102 112.7(4) . . ?
C79 N38 C87 121.9(4) . 7_656 ?
C87 N38 C102 124.2(5) 7_656 . ?
C63 N15 C62 123.7(7) . . ?
C63 N15 C78 111.3(8) . . ?
C62 N15 C78 123.0(8) . . ?
C13 N1 C8 122.2(4) . . ?
C13 N1 C9 118.9(5) . . ?
C9 N1 C8 118.8(5) . . ?
C63 N16 C64 122.3(6) . . ?
C63 N16 C77 111.8(8) . . ?
C77 N16 C64 122.0(7) . . ?
C53 N6 C52 117.4(5) . . ?
C88 N30 C87 122.1(4) . . ?
C88 N30 C95 111.3(4) . . ?
C87 N30 C95 122.8(4) . . ?
C89 N29 C96 123.6(4) . . ?
C88 N29 C89 122.0(4) . . ?
C88 N29 C96 112.7(4) . . ?
N37 C101 H101 111.4 . . ?
N37 C101 C102 102.8(4) . . ?
N24 C101 N37 115.8(4) . . ?
N24 C101 H101 111.4 . . ?
N24 C101 C102 103.5(4) . . ?
C102 C101 H101 111.4 . . ?
C96 N32 C84 121.9(5) . . ?
C85 N32 C84 121.2(5) . . ?
C85 N32 C96 112.5(4) . . ?
C22 C23 C26 120.5(5) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 C26 119.7(5) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 C25 119.1(4) . . ?
C25 C20 C19 121.1(4) . . ?
N33 C97 N28 113.9(4) . . ?
N33 C97 H97 112.0 . . ?
N33 C97 C98 103.1(4) . . ?
N28 C97 H97 112.0 . . ?
N28 C97 C98 103.1(4) . . ?
C98 C97 H97 112.0 . . ?
C28 C29 C32 120.7(5) . . ?
C30 C29 C28 116.9(5) . . ?
C30 C29 C32 122.3(5) . . ?
C45 N5 C44 119.1(6) . . ?
C45 N5 C49 120.5(5) . . ?
C49 N5 C44 120.3(6) . . ?
U2 O17 H17A 109.2 . . ?
U2 O17 H17B 109.1 . . ?
H17A O17 H17B 104.4 . . ?
C86 N31 C95 122.7(5) . . ?
C85 N31 C86 122.5(5) . . ?
C85 N31 C95 112.4(4) . . ?
C81 N36 C100 112.7(4) . . ?
C81 N36 C80 122.1(4) . . ?
C100 N36 C80 124.5(4) . . ?
C59 N12 C62 122.1(6) . 5_656 ?
C59 N12 C71 113.5(7) . . ?
C71 N12 C62 122.1(7) . 5_656 ?
C59 N11 C58 122.2(6) . . ?
C59 N11 C72 113.2(7) . . ?
C58 N11 C72 124.0(7) . . ?
N27 C98 N34 113.0(4) . . ?
N27 C98 C97 104.0(4) . . ?
N27 C98 H98 112.0 . . ?
N34 C98 C97 103.3(4) . . ?
N34 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C43 C38 C37 121.4(5) . . ?
C43 C38 C39 119.2(5) . . ?
C39 C38 C37 119.3(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
O32 C90 N27 126.3(5) . . ?
O32 C90 N28 125.3(5) . . ?
N27 C90 N28 108.4(4) . . ?
N23 C102 C101 103.0(4) . . ?
N23 C102 H102 111.6 . . ?
N38 C102 N23 115.2(4) . . ?
N38 C102 C101 103.3(4) . . ?
N38 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
O10 C1 C2 117.0(4) . . ?
O11 C1 O10 123.5(5) . . ?
O11 C1 C2 119.5(5) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.5 . . ?
N37 C79 N38 107.7(4) . . ?
O29 C79 N37 126.2(5) . . ?
O29 C79 N38 126.2(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.4 . . ?
C35 N4 C34 114.9(6) . . ?
N33 C84 N32 113.1(4) . . ?
N33 C84 H84A 109.0 . . ?
N33 C84 H84B 109.0 . . ?
N32 C84 H84A 109.0 . . ?
N32 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N6 C52 H52 118.7 . . ?
N6 C52 C51 122.6(6) . . ?
C51 C52 H52 118.7 . . ?
C3 C2 C1 120.4(4) . . ?
C7 C2 C1 120.2(4) . . ?
C7 C2 C3 119.4(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
N24 C94 N23 107.6(4) . . ?
O30 C94 N24 127.1(5) . . ?
O30 C94 N23 125.3(5) . . ?
N26 C99 H99 111.9 . . ?
N26 C99 C100 102.8(4) . . ?
N35 C99 N26 113.9(4) . . ?
N35 C99 H99 111.9 . . ?
N35 C99 C100 103.8(4) . . ?
C100 C99 H99 111.9 . . ?
O28 C81 N35 125.3(5) . . ?
O28 C81 N36 126.0(5) . . ?
N36 C81 N35 108.7(4) . . ?
N28 C89 H89A 108.8 . . ?
N28 C89 H89B 108.8 . . ?
N29 C89 N28 113.9(4) . . ?
N29 C89 H89A 108.8 . . ?
N29 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(5) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 113.7(4) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
O27 C83 N34 125.4(5) . . ?
O27 C83 N33 126.7(5) . . ?
N33 C83 N34 107.9(4) . . ?
C52 C51 H51 120.5 . . ?
C52 C51 C50 118.9(5) . . ?
C50 C51 H51 120.5 . . ?
N3 C27 C28 119.9(5) . . ?
N3 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C12 C11 C14 121.0(5) . . ?
C10 C11 C12 116.4(5) . . ?
C10 C11 C14 122.5(5) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C2 C7 C6 119.9(5) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N6 C53 H53 118.0 . . ?
N6 C53 C54 124.1(6) . . ?
C54 C53 H53 118.0 . . ?
N3 C31 C30 120.1(5) . . ?
N3 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
O33 C88 N30 125.2(5) . . ?
O33 C88 N29 126.3(5) . . ?
N29 C88 N30 108.5(4) . . ?
N25 C92 N26 108.8(4) . . ?
O31 C92 N25 126.2(5) . . ?
O31 C92 N26 125.0(5) . . ?
C46 C47 C50 120.7(5) . . ?
C46 C47 C48 117.9(6) . . ?
C48 C47 C50 121.4(6) . . ?
O13 C19 C20 116.4(4) . . ?
O12 C19 O13 122.9(4) . . ?
O12 C19 C20 120.7(4) . . ?
N29 C96 N32 114.3(4) . . ?
N29 C96 H96 111.7 . . ?
N29 C96 C95 103.5(4) . . ?
N32 C96 H96 111.7 . . ?
N32 C96 C95 103.3(4) . . ?
C95 C96 H96 111.7 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(5) . . ?
C41 C42 H42 119.9 . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C50 118.0(6) . . ?
C50 C54 H54 121.0 . . ?
C51 C50 C47 120.3(5) . . ?
C51 C50 C54 118.9(5) . . ?
C54 C50 C47 120.8(5) . . ?
N34 C82 N35 113.7(4) . . ?
N34 C82 H82A 108.8 . . ?
N34 C82 H82B 108.8 . . ?
N35 C82 H82A 108.8 . . ?
N35 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
N38 C87 N30 113.9(4) 7_656 . ?
N38 C87 H87A 108.8 7_656 . ?
N38 C87 H87B 108.8 7_656 . ?
N30 C87 H87A 108.8 . . ?
N30 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.3(6) . . ?
C45 C46 H46 119.8 . . ?
N3 C26 C23 114.0(4) . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C42 C41 C44 120.0(6) . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 C44 119.8(6) . . ?
C35 C36 H36 120.5 . . ?
C32 C36 H36 120.5 . . ?
C32 C36 C35 119.0(7) . . ?
N5 C45 C46 121.1(6) . . ?
N5 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
N23 C86 N31 112.9(4) 7_656 . ?
N23 C86 H86A 109.0 7_656 . ?
N23 C86 H86B 109.0 7_656 . ?
N31 C86 H86A 109.0 . . ?
N31 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(6) . . ?
C9 C10 H10 119.7 . . ?
C15 C14 C11 121.2(6) . . ?
C18 C14 C11 122.1(5) . . ?
C18 C14 C15 116.7(6) . . ?
N30 C95 C96 103.7(4) . . ?
N30 C95 H95 111.7 . . ?
N31 C95 N30 114.0(4) . . ?
N31 C95 C96 103.5(4) . . ?
N31 C95 H95 111.7 . . ?
C96 C95 H95 111.7 . . ?
N4 C35 C36 124.8(7) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
O26 C85 N32 126.5(5) . . ?
O26 C85 N31 125.6(5) . . ?
N31 C85 N32 107.9(5) . . ?
N1 C13 C12 122.1(5) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 117.9(6) . . ?
C34 C33 H33 121.1 . . ?
N27 C91 N26 112.9(4) . . ?
N27 C91 H91A 109.0 . . ?
N27 C91 H91B 109.0 . . ?
N26 C91 H91A 109.0 . . ?
N26 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
O18 C55 N8 124.3(8) . . ?
O18 C55 N7 125.6(8) . . ?
N7 C55 N8 110.1(6) . . ?
N1 C9 C10 121.1(6) . . ?
N1 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N7 C76 N17 113.5(6) . . ?
N7 C76 H76 111.4 . . ?
N7 C76 C75 104.2(6) . . ?
N17 C76 H76 111.4 . . ?
N17 C76 C75 104.4(7) . . ?
C75 C76 H76 111.4 . . ?
C36 C32 C29 121.0(5) . . ?
C33 C32 C29 121.8(5) . . ?
C33 C32 C36 117.1(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
O20 C59 N12 126.1(7) . . ?
O20 C59 N11 126.9(8) . . ?
N11 C59 N12 107.0(6) . . ?
N15 C63 N16 109.6(7) . . ?
O25 C63 N15 126.2(9) . . ?
O25 C63 N16 124.2(10) . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N9 C56 N8 113.4(6) . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N5 C44 C41 108.5(5) . . ?
N5 C44 H44A 110.0 . . ?
N5 C44 H44B 110.0 . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
N17 C65 N18 108.7(6) . . ?
O24 C65 N17 126.3(9) . . ?
O24 C65 N18 125.0(9) . . ?
N17 C64 N16 113.7(6) . . ?
N17 C64 H64A 108.8 . . ?
N17 C64 H64B 108.8 . . ?
N16 C64 H64A 108.8 . . ?
N16 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C18 H18 120.7 . . ?
C14 C18 C17 118.7(7) . . ?
C17 C18 H18 120.7 . . ?
N14 C77 H77 111.7 . . ?
N14 C77 C78 103.2(7) . . ?
N16 C77 N14 115.1(7) . . ?
N16 C77 H77 111.7 . . ?
N16 C77 C78 102.7(6) . . ?
C78 C77 H77 111.7 . . ?
O19 C57 N10 127.2(7) . . ?
O19 C57 N9 124.8(8) . . ?
N10 C57 N9 108.0(6) . . ?
N2 C17 C18 124.9(8) . . ?
N2 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
O21 C60 N14 124.7(9) . . ?
O21 C60 N13 126.7(9) . . ?
N13 C60 N14 108.6(6) . . ?
C73 C74 H74 111.3 . . ?
N9 C74 H74 111.3 . . ?
N9 C74 C73 104.5(6) . . ?
N19 C74 H74 111.3 . . ?
N19 C74 C73 104.5(7) . . ?
N19 C74 N9 113.6(7) . . ?
N7 C61 N14 114.8(6) . . ?
N7 C61 H61A 108.6 . . ?
N7 C61 H61B 108.6 . . ?
N14 C61 H61A 108.6 . . ?
N14 C61 H61B 108.6 . . ?
H61A C61 H61B 107.5 . . ?
N20 C73 C74 102.3(7) . . ?
N20 C73 H73 111.3 . . ?
N20 C73 N10 116.7(7) . . ?
C74 C73 H73 111.3 . . ?
N10 C73 C74 103.4(7) . . ?
N10 C73 H73 111.3 . . ?
N15 C62 H62A 108.8 . . ?
N15 C62 H62B 108.8 . . ?
N12 C62 N15 113.8(6) 5_656 . ?
N12 C62 H62A 108.8 5_656 . ?
N12 C62 H62B 108.8 5_656 . ?
H62A C62 H62B 107.7 . . ?
N5 C49 H49 119.5 . . ?
N5 C49 C48 120.9(6) . . ?
C48 C49 H49 119.5 . . ?
N11 C58 H58A 108.5 . . ?
N11 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
N10 C58 N11 114.9(6) . . ?
N10 C58 H58A 108.5 . . ?
N10 C58 H58B 108.5 . . ?
N13 C78 N15 112.9(6) . . ?
N13 C78 C77 103.7(6) . . ?
N13 C78 H78 112.0 . . ?
N15 C78 C77 103.8(7) . . ?
N15 C78 H78 112.0 . . ?
C77 C78 H78 112.0 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(7) . . ?
C49 C48 H48 120.4 . . ?
N4 C34 C33 126.4(7) . . ?
N4 C34 H34 116.8 . . ?
C33 C34 H34 116.8 . . ?
O22 C69 N21 126.2(9) . . ?
O22 C69 N22 126.1(9) . . ?
N21 C69 N22 107.7(7) . . ?
N2 C16 C15 124.9(7) . . ?
N2 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N8 C75 C76 102.1(7) . . ?
N8 C75 H75 112.7 . . ?
N18 C75 N8 112.7(6) . . ?
N18 C75 C76 103.1(6) . . ?
N18 C75 H75 112.7 . . ?
C76 C75 H75 112.7 . . ?
O23 C67 N20 125.2(8) . . ?
O23 C67 N19 126.4(8) . . ?
N19 C67 N20 108.3(6) . . ?
N20 C68 H68A 108.9 . . ?
N20 C68 H68B 108.9 . . ?
N20 C68 N21 113.3(6) . . ?
H68A C68 H68B 107.7 . . ?
N21 C68 H68A 108.9 . . ?
N21 C68 H68B 108.9 . . ?
N11 C72 H72 111.4 . . ?
N11 C72 N21 115.0(7) . . ?
N11 C72 C71 103.0(7) . . ?
N21 C72 H72 111.4 . . ?
N21 C72 C71 104.0(7) . . ?
C71 C72 H72 111.4 . . ?
N13 C70 H70A 108.4 5_656 . ?
N13 C70 H70B 108.4 5_656 . ?
N13 C70 N22 115.7(7) 5_656 . ?
H70A C70 H70B 107.4 . . ?
N22 C70 H70A 108.4 . . ?
N22 C70 H70B 108.4 . . ?
C6 C5 C8 121.8(5) . . ?
C6 C5 C4 118.9(5) . . ?
C4 C5 C8 119.1(5) . . ?
N25 C100 C99 103.9(4) . . ?
N25 C100 H100 111.5 . . ?
N36 C100 N25 114.8(4) . . ?
N36 C100 C99 103.2(4) . . ?
N36 C100 H100 111.5 . . ?
C99 C100 H100 111.5 . . ?
N37 C80 N36 114.2(4) . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
N36 C80 H80A 108.7 . . ?
N36 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
N25 C93 H93A 108.7 . . ?
N25 C93 H93B 108.7 . . ?
N24 C93 N25 114.4(4) . . ?
N24 C93 H93A 108.7 . . ?
N24 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C69 N21 C68 121.6(7) . . ?
C69 N21 C72 112.0(8) . . ?
C68 N21 C72 123.5(8) . . ?
C69 N22 C70 121.4(7) . . ?
C69 N22 C71 113.8(8) . . ?
C71 N22 C70 120.4(7) . . ?
C57 N10 C73 113.0(7) . . ?
C57 N10 C58 121.0(6) . . ?
C58 N10 C73 123.2(7) . . ?
C56 N9 C74 124.0(6) . . ?
C57 N9 C56 120.7(6) . . ?
C57 N9 C74 110.5(7) . . ?
C67 N19 C74 111.9(8) . . ?
C67 N19 C66 121.7(6) . . ?
C66 N19 C74 124.9(7) . . ?
N12 C71 C72 103.2(6) . . ?
N12 C71 N22 115.7(7) . . ?
N12 C71 H71 111.7 . . ?
C72 C71 H71 111.7 . . ?
N22 C71 C72 102.1(7) . . ?
N22 C71 H71 111.7 . . ?
N18 C66 H66A 109.0 . . ?
N18 C66 H66B 109.0 . . ?
N19 C66 N18 113.1(6) . . ?
N19 C66 H66A 109.0 . . ?
N19 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.7219(6) . ?
U1 O1 1.767(4) . ?
U1 O10 2.399(3) . ?
U1 O8 2.345(3) . ?
U1 O12 2.438(3) . ?
U1 O7 2.278(3) . ?
U1 O2 1.783(4) . ?
U1 O16 2.464(4) . ?
U3 U2 3.7037(5) . ?
U3 O14 2.533(3) . ?
U3 O13 2.349(3) . ?
U3 O15 2.476(4) . ?
U3 O7 2.237(3) . ?
U3 O3 1.780(4) . ?
U3 O4 1.772(4) . ?
U3 O9 2.318(4) . ?
U3 C37 2.891(5) . ?
U2 O8 2.297(4) . ?
U2 O7 2.277(3) . ?
U2 O9 2.326(4) . ?
U2 O18 2.511(4) . ?
U2 O5 1.776(6) . ?
U2 O6 1.803(5) . ?
U2 O17 2.499(5) . ?
O21 C60 1.222(8) . ?
O10 C1 1.276(6) . ?
O14 C37 1.268(6) . ?
O13 C19 1.282(6) . ?
O15 C37 1.266(6) . ?
O12 C19 1.243(5) . ?
O32 C90 1.222(6) . ?
O16 H16A 0.8506 . ?
O16 H16B 0.8505 . ?
N37 C101 1.446(6) . ?
N37 C79 1.357(6) . ?
N37 C80 1.445(6) . ?
O28 C81 1.222(6) . ?
O29 C79 1.226(6) . ?
N27 C98 1.452(6) . ?
N27 C90 1.366(6) . ?
N27 C91 1.444(6) . ?
N25 C92 1.361(6) . ?
N25 C100 1.452(6) . ?
N25 C93 1.445(6) . ?
O27 C83 1.220(6) . ?
N34 C98 1.454(6) . ?
N34 C83 1.368(6) . ?
N34 C82 1.442(6) . ?
O31 C92 1.226(6) . ?
N24 C101 1.434(6) . ?
N24 C94 1.364(7) . ?
N24 C93 1.445(7) . ?
N3 C27 1.347(6) . ?
N3 C31 1.342(7) . ?
N3 C26 1.492(6) . ?
O11 C1 1.239(6) . ?
O18 C55 1.242(7) . ?
O30 C94 1.219(6) . ?
N33 C97 1.449(6) . ?
N33 C84 1.442(7) . ?
N33 C83 1.360(7) . ?
N2 C17 1.312(11) . ?
N2 C16 1.301(11) . ?
O33 C88 1.217(6) . ?
N28 C97 1.455(6) . ?
N28 C90 1.380(7) . ?
N28 C89 1.436(6) . ?
N20 C73 1.443(10) . ?
N20 C67 1.372(11) . ?
N20 C68 1.439(12) . ?
N23 C102 1.444(7) . ?
N23 C94 1.382(7) . ?
N23 C86 1.441(7) 7_656 ?
N8 C55 1.356(10) . ?
N8 C56 1.439(11) . ?
N8 C75 1.486(8) . ?
N26 C99 1.454(6) . ?
N26 C92 1.364(6) . ?
N26 C91 1.449(6) . ?
N7 C55 1.336(10) . ?
N7 C76 1.446(9) . ?
N7 C61 1.416(12) . ?
N17 C76 1.452(8) . ?
N17 C65 1.359(11) . ?
N17 C64 1.429(11) . ?
N18 C65 1.376(11) . ?
N18 C75 1.452(9) . ?
N18 C66 1.466(12) . ?
O26 C85 1.223(7) . ?
N35 C99 1.451(6) . ?
N35 C81 1.373(6) . ?
N35 C82 1.446(6) . ?
N14 C77 1.443(8) . ?
N14 C60 1.378(11) . ?
N14 C61 1.446(11) . ?
N13 C60 1.358(11) . ?
N13 C78 1.454(9) . ?
N13 C70 1.455(13) 5_656 ?
C37 C38 1.486(6) . ?
N38 C102 1.439(7) . ?
N38 C79 1.375(7) . ?
N38 C87 1.434(7) 7_656 ?
N15 C63 1.329(12) . ?
N15 C62 1.444(11) . ?
N15 C78 1.454(9) . ?
N1 C8 1.488(6) . ?
N1 C13 1.336(7) . ?
N1 C9 1.343(7) . ?
N16 C63 1.370(11) . ?
N16 C64 1.433(11) . ?
N16 C77 1.430(9) . ?
N6 C52 1.348(8) . ?
N6 C53 1.322(8) . ?
N30 C88 1.379(7) . ?
N30 C87 1.445(6) . ?
N30 C95 1.453(6) . ?
N29 C89 1.431(6) . ?
N29 C88 1.360(7) . ?
N29 C96 1.439(6) . ?
O20 C59 1.211(8) . ?
O19 C57 1.212(8) . ?
C101 H101 0.9900 . ?
C101 C102 1.554(7) . ?
N32 C84 1.453(7) . ?
N32 C96 1.446(7) . ?
N32 C85 1.374(7) . ?
C23 C22 1.392(7) . ?
C23 C26 1.513(6) . ?
C23 C24 1.385(7) . ?
C20 C21 1.391(6) . ?
C20 C19 1.483(6) . ?
C20 C25 1.394(6) . ?
C97 H97 0.9900 . ?
C97 C98 1.543(7) . ?
C29 C28 1.390(7) . ?
C29 C30 1.383(7) . ?
C29 C32 1.487(7) . ?
N5 C45 1.326(8) . ?
N5 C44 1.497(8) . ?
N5 C49 1.343(10) . ?
O25 C63 1.244(8) . ?
O17 H17A 0.8512 . ?
O17 H17B 0.8501 . ?
N31 C86 1.448(6) . ?
N31 C95 1.450(7) . ?
N31 C85 1.367(7) . ?
N36 C81 1.359(7) . ?
N36 C100 1.444(6) . ?
N36 C80 1.448(6) . ?
N12 C59 1.384(10) . ?
N12 C62 1.442(11) 5_656 ?
N12 C71 1.429(10) . ?
N11 C59 1.346(10) . ?
N11 C58 1.434(11) . ?
N11 C72 1.458(9) . ?
C98 H98 0.9900 . ?
C38 C43 1.383(7) . ?
C38 C39 1.407(7) . ?
C22 H22 0.9400 . ?
C22 C21 1.387(6) . ?
C102 H102 0.9900 . ?
C21 H21 0.9400 . ?
C1 C2 1.501(7) . ?
C28 H28 0.9400 . ?
C28 C27 1.367(7) . ?
C30 H30 0.9400 . ?
C30 C31 1.366(8) . ?
O23 C67 1.231(8) . ?
N4 C35 1.305(10) . ?
N4 C34 1.315(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C52 H52 0.9400 . ?
C52 C51 1.373(8) . ?
O24 C65 1.212(8) . ?
C2 C3 1.396(7) . ?
C2 C7 1.386(7) . ?
C3 H3 0.9400 . ?
C3 C4 1.380(7) . ?
C99 H99 0.9900 . ?
C99 C100 1.542(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C6 H6 0.9400 . ?
C6 C7 1.390(7) . ?
C6 C5 1.377(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C5 1.515(7) . ?
C51 H51 0.9400 . ?
C51 C50 1.379(8) . ?
C27 H27 0.9400 . ?
C11 C12 1.390(7) . ?
C11 C10 1.382(9) . ?
C11 C14 1.482(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.397(7) . ?
C7 H7 0.9400 . ?
C53 H53 0.9400 . ?
C53 C54 1.370(9) . ?
C31 H31 0.9400 . ?
C43 H43 0.9400 . ?
C43 C42 1.382(7) . ?
C12 H12 0.9400 . ?
C12 C13 1.357(7) . ?
C47 C50 1.494(8) . ?
C47 C46 1.377(9) . ?
C47 C48 1.398(8) . ?
C96 H96 0.9900 . ?
C96 C95 1.544(7) . ?
C42 H42 0.9400 . ?
C42 C41 1.393(9) . ?
C54 H54 0.9400 . ?
C54 C50 1.387(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C46 H46 0.9400 . ?
C46 C45 1.371(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
O22 C69 1.232(9) . ?
C39 H39 0.9400 . ?
C39 C40 1.378(8) . ?
C41 C40 1.373(9) . ?
C41 C44 1.528(8) . ?
C36 H36 0.9400 . ?
C36 C35 1.393(9) . ?
C36 C32 1.388(8) . ?
C45 H45 0.9400 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C10 H10 0.9400 . ?
C10 C9 1.378(9) . ?
C14 C15 1.387(9) . ?
C14 C18 1.373(9) . ?
C95 H95 0.9900 . ?
C35 H35 0.9400 . ?
C13 H13 0.9400 . ?
C33 H33 0.9400 . ?
C33 C32 1.373(8) . ?
C33 C34 1.389(9) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C9 H9 0.9400 . ?
C76 H76 0.9900 . ?
C76 C75 1.518(13) . ?
C40 H40 0.9400 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 N9 1.438(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C15 H15 0.9400 . ?
C15 C16 1.388(10) . ?
C18 H18 0.9400 . ?
C18 C17 1.394(10) . ?
C77 H77 0.9900 . ?
C77 C78 1.535(13) . ?
C57 N10 1.365(10) . ?
C57 N9 1.385(9) . ?
C17 H17 0.9400 . ?
C74 H74 0.9900 . ?
C74 C73 1.523(13) . ?
C74 N9 1.464(9) . ?
C74 N19 1.454(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C73 H73 0.9900 . ?
C73 N10 1.445(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C49 H49 0.9400 . ?
C49 C48 1.376(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 N10 1.434(10) . ?
C78 H78 0.9900 . ?
C48 H48 0.9400 . ?
C34 H34 0.9400 . ?
C69 N21 1.346(11) . ?
C69 N22 1.371(11) . ?
C16 H16 0.9400 . ?
C75 H75 0.9900 . ?
C67 N19 1.334(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 N21 1.456(12) . ?
C72 H72 0.9900 . ?
C72 N21 1.463(10) . ?
C72 C71 1.540(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 N22 1.468(12) . ?
C100 H100 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
N22 C71 1.437(10) . ?
N19 C66 1.409(11) . ?
C71 H71 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C24 H24 0.9400 . ?
C24 C25 1.374(6) . ?
C25 H25 0.9400 . ?
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 5.9(8) . . . . ?
U1 O10 C1 C2 -176.1(3) . . . . ?
U1 O12 C19 O13 -31.7(8) . . . . ?
U1 O12 C19 C20 150.3(3) . . . . ?
U3 O14 C37 O15 -2.3(5) . . . . ?
U3 O14 C37 C38 176.1(4) . . . . ?
U3 O13 C19 O12 -29.0(7) . . . . ?
U3 O13 C19 C20 149.0(3) . . . . ?
U3 O15 C37 O14 2.4(5) . . . . ?
U3 O15 C37 C38 -176.0(4) . . . . ?
U2 O18 C55 N8 89.6(7) . . . . ?
U2 O18 C55 N7 -90.1(8) . . . . ?
O10 C1 C2 C3 -175.8(5) . . . . ?
O10 C1 C2 C7 1.1(7) . . . . ?
O14 C37 C38 C43 2.8(7) . . . . ?
O14 C37 C38 C39 -175.2(5) . . . . ?
O15 C37 C38 C43 -178.8(5) . . . . ?
O15 C37 C38 C39 3.1(7) . . . . ?
N37 C101 C102 N23 -118.1(4) . . . . ?
N37 C101 C102 N38 2.2(5) . . . . ?
N24 C101 C102 N23 2.8(5) . . . . ?
N24 C101 C102 N38 123.1(4) . . . . ?
O11 C1 C2 C3 2.2(8) . . . . ?
O11 C1 C2 C7 179.1(6) . . . . ?
N33 C97 C98 N27 -120.5(4) . . . . ?
N33 C97 C98 N34 -2.2(5) . . . . ?
N28 C97 C98 N27 -1.7(5) . . . . ?
N28 C97 C98 N34 116.6(4) . . . . ?
N20 C73 N10 C57 -113.6(9) . . . . ?
N20 C73 N10 C58 85.2(10) . . . . ?
N20 C67 N19 C74 4.6(8) . . . . ?
N20 C67 N19 C66 171.2(7) . . . . ?
N20 C68 N21 C69 110.8(9) . . . . ?
N20 C68 N21 C72 -90.3(9) . . . . ?
N8 C56 N9 C57 -118.2(7) . . . . ?
N8 C56 N9 C74 88.9(9) . . . . ?
N26 C99 C100 N25 2.5(5) . . . . ?
N26 C99 C100 N36 122.6(4) . . . . ?
N7 C76 C75 N8 12.9(7) . . . . ?
N7 C76 C75 N18 129.9(5) . . . . ?
N17 C76 C75 N8 -106.5(5) . . . . ?
N17 C76 C75 N18 10.6(7) . . . . ?
N35 C99 C100 N25 -116.4(4) . . . . ?
N35 C99 C100 N36 3.6(5) . . . . ?
N14 C77 C78 N13 -9.4(7) . . . . ?
N14 C77 C78 N15 -127.5(6) . . . . ?
N13 C70 N22 C69 -123.8(9) 5_656 . . . ?
N13 C70 N22 C71 81.3(10) 5_656 . . . ?
C37 C38 C43 C42 178.7(5) . . . . ?
C37 C38 C39 C40 179.7(6) . . . . ?
N1 C8 C5 C6 83.4(6) . . . . ?
N1 C8 C5 C4 -102.0(6) . . . . ?
N16 C77 C78 N13 110.6(6) . . . . ?
N16 C77 C78 N15 -7.5(7) . . . . ?
N6 C52 C51 C50 0.3(10) . . . . ?
N6 C53 C54 C50 -2.9(10) . . . . ?
N29 C96 C95 N30 -1.0(5) . . . . ?
N29 C96 C95 N31 -120.2(4) . . . . ?
O19 C57 N10 C73 -172.9(7) . . . . ?
O19 C57 N10 C58 -11.2(11) . . . . ?
O19 C57 N9 C56 14.8(11) . . . . ?
O19 C57 N9 C74 171.1(7) . . . . ?
C101 N37 C79 O29 -175.1(5) . . . . ?
C101 N37 C79 N38 4.8(6) . . . . ?
C101 N37 C80 N36 -85.1(6) . . . . ?
C101 N24 C94 O30 177.0(5) . . . . ?
C101 N24 C94 N23 -0.5(6) . . . . ?
C101 N24 C93 N25 83.5(6) . . . . ?
N32 C96 C95 N30 118.5(4) . . . . ?
N32 C96 C95 N31 -0.8(5) . . . . ?
C23 C22 C21 C20 -1.7(8) . . . . ?
C23 C24 C25 C20 -0.9(7) . . . . ?
C97 N33 C84 N32 -80.5(7) . . . . ?
C97 N33 C83 O27 -176.7(5) . . . . ?
C97 N33 C83 N34 4.1(6) . . . . ?
C97 N28 C90 O32 172.6(5) . . . . ?
C97 N28 C90 N27 -8.1(5) . . . . ?
C97 N28 C89 N29 86.2(6) . . . . ?
C29 C28 C27 N3 0.3(9) . . . . ?
C29 C30 C31 N3 -1.1(9) . . . . ?
N5 C49 C48 C47 -0.4(10) . . . . ?
N11 C58 N10 C57 112.0(7) . . . . ?
N11 C58 N10 C73 -88.2(8) . . . . ?
N11 C72 N21 C69 -114.5(9) . . . . ?
N11 C72 N21 C68 84.8(10) . . . . ?
N11 C72 C71 N12 -1.7(7) . . . . ?
N11 C72 C71 N22 118.7(6) . . . . ?
C98 N27 C90 O32 -173.9(5) . . . . ?
C98 N27 C90 N28 6.8(5) . . . . ?
C98 N27 C91 N26 -87.1(5) . . . . ?
C98 N34 C83 O27 175.1(5) . . . . ?
C98 N34 C83 N33 -5.7(6) . . . . ?
C98 N34 C82 N35 79.0(6) . . . . ?
C38 C43 C42 C41 2.9(9) . . . . ?
C38 C39 C40 C41 0.5(10) . . . . ?
C22 C23 C26 N3 106.4(6) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C90 N27 C98 N34 -114.3(4) . . . . ?
C90 N27 C98 C97 -3.0(5) . . . . ?
C90 N27 C91 N26 121.8(5) . . . . ?
C90 N28 C97 N33 116.8(5) . . . . ?
C90 N28 C97 C98 5.9(5) . . . . ?
C90 N28 C89 N29 -122.3(5) . . . . ?
C102 N23 C94 N24 2.6(6) . . . . ?
C102 N23 C94 O30 -174.9(5) . . . . ?
C102 N38 C79 N37 -3.1(6) . . . . ?
C102 N38 C79 O29 176.8(5) . . . . ?
C21 C20 C19 O13 154.9(4) . . . . ?
C21 C20 C19 O12 -27.1(7) . . . . ?
C21 C20 C25 C24 -0.2(7) . . . . ?
C1 C2 C3 C4 178.4(5) . . . . ?
C1 C2 C7 C6 -177.4(5) . . . . ?
C28 C29 C30 C31 3.2(9) . . . . ?
C28 C29 C32 C36 -153.2(6) . . . . ?
C28 C29 C32 C33 23.6(9) . . . . ?
C79 N37 C101 N24 -116.4(5) . . . . ?
C79 N37 C101 C102 -4.4(5) . . . . ?
C79 N37 C80 N36 114.5(5) . . . . ?
C79 N38 C102 N23 112.0(5) . . . . ?
C79 N38 C102 C101 0.4(5) . . . . ?
C30 C29 C28 C27 -2.9(9) . . . . ?
C30 C29 C32 C36 22.3(9) . . . . ?
C30 C29 C32 C33 -160.9(6) . . . . ?
O23 C67 N19 C74 -172.6(7) . . . . ?
O23 C67 N19 C66 -6.0(12) . . . . ?
C84 N33 C97 N28 83.1(6) . . . . ?
C84 N33 C97 C98 -166.0(4) . . . . ?
C84 N33 C83 O27 -12.0(9) . . . . ?
C84 N33 C83 N34 168.8(5) . . . . ?
C84 N32 C96 N29 -87.6(6) . . . . ?
C84 N32 C96 C95 160.7(4) . . . . ?
C84 N32 C85 O26 17.1(9) . . . . ?
C84 N32 C85 N31 -162.7(5) . . . . ?
C52 N6 C53 C54 1.7(10) . . . . ?
C52 C51 C50 C47 179.2(6) . . . . ?
C52 C51 C50 C54 -1.6(9) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C2 C7 C6 -0.5(8) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C3 C4 C5 C8 -175.5(5) . . . . ?
C94 N24 C101 N37 110.1(5) . . . . ?
C94 N24 C101 C102 -1.6(5) . . . . ?
C94 N24 C93 N25 -107.5(5) . . . . ?
C94 N23 C102 N38 -115.1(5) . . . . ?
C94 N23 C102 C101 -3.4(5) . . . . ?
C99 N26 C92 N25 -3.7(5) . . . . ?
C99 N26 C92 O31 174.1(4) . . . . ?
C99 N26 C91 N27 78.8(6) . . . . ?
C99 N35 C81 O28 -173.9(5) . . . . ?
C99 N35 C81 N36 4.5(5) . . . . ?
C99 N35 C82 N34 -85.2(6) . . . . ?
C81 N35 C99 N26 -116.1(4) . . . . ?
C81 N35 C99 C100 -5.0(5) . . . . ?
C81 N35 C82 N34 119.9(5) . . . . ?
C81 N36 C100 N25 111.0(5) . . . . ?
C81 N36 C100 C99 -1.3(5) . . . . ?
C81 N36 C80 N37 -106.2(5) . . . . ?
C89 N28 C97 N33 -89.2(6) . . . . ?
C89 N28 C97 C98 159.9(4) . . . . ?
C89 N28 C90 O32 18.8(8) . . . . ?
C89 N28 C90 N27 -161.9(4) . . . . ?
C89 N29 C88 O33 -10.2(9) . . . . ?
C89 N29 C88 N30 170.3(5) . . . . ?
C89 N29 C96 N32 80.9(6) . . . . ?
C89 N29 C96 C95 -167.5(5) . . . . ?
C8 N1 C13 C12 -174.2(5) . . . . ?
C8 N1 C9 C10 174.6(7) . . . . ?
C83 N34 C98 N27 116.7(5) . . . . ?
C83 N34 C98 C97 4.9(5) . . . . ?
C83 N34 C82 N35 -124.0(5) . . . . ?
C83 N33 C97 N28 -112.0(5) . . . . ?
C83 N33 C97 C98 -1.0(6) . . . . ?
C83 N33 C84 N32 116.1(6) . . . . ?
C27 N3 C31 C30 -1.6(9) . . . . ?
C27 N3 C26 C23 -54.2(7) . . . . ?
C11 C12 C13 N1 0.7(9) . . . . ?
C11 C10 C9 N1 -1.3(13) . . . . ?
C11 C14 C15 C16 176.3(6) . . . . ?
C11 C14 C18 C17 -176.1(7) . . . . ?
C7 C2 C3 C4 1.5(8) . . . . ?
C7 C6 C5 C8 176.4(5) . . . . ?
C7 C6 C5 C4 1.8(8) . . . . ?
C53 N6 C52 C51 -0.3(9) . . . . ?
C53 C54 C50 C51 2.7(10) . . . . ?
C53 C54 C50 C47 -178.0(6) . . . . ?
C31 N3 C27 C28 2.0(9) . . . . ?
C31 N3 C26 C23 130.7(5) . . . . ?
C43 C38 C39 C40 1.7(9) . . . . ?
C43 C42 C41 C40 -0.7(9) . . . . ?
C43 C42 C41 C44 -178.6(6) . . . . ?
C12 C11 C10 C9 3.5(11) . . . . ?
C12 C11 C14 C15 -159.8(6) . . . . ?
C12 C11 C14 C18 19.9(9) . . . . ?
C88 N30 C87 N38 -119.4(5) . . . 7_656 ?
C88 N30 C95 N31 115.7(5) . . . . ?
C88 N30 C95 C96 3.8(5) . . . . ?
C88 N29 C89 N28 116.4(5) . . . . ?
C88 N29 C96 N32 -113.8(5) . . . . ?
C88 N29 C96 C95 -2.2(6) . . . . ?
C92 N25 C100 N36 -116.9(5) . . . . ?
C92 N25 C100 C99 -5.0(5) . . . . ?
C92 N25 C93 N24 113.3(5) . . . . ?
C92 N26 C99 N35 112.2(5) . . . . ?
C92 N26 C99 C100 0.6(5) . . . . ?
C92 N26 C91 N27 -114.8(5) . . . . ?
C47 C46 C45 N5 -0.1(10) . . . . ?
C19 C20 C21 C22 -173.7(4) . . . . ?
C19 C20 C25 C24 174.9(4) . . . . ?
C96 N29 C89 N28 -79.6(7) . . . . ?
C96 N29 C88 O33 -175.8(5) . . . . ?
C96 N29 C88 N30 4.7(6) . . . . ?
C96 N32 C84 N33 86.6(6) . . . . ?
C96 N32 C85 O26 174.0(5) . . . . ?
C96 N32 C85 N31 -5.7(6) . . . . ?
C42 C41 C40 C39 -1.0(10) . . . . ?
C42 C41 C44 N5 98.5(7) . . . . ?
C50 C47 C46 C45 177.9(6) . . . . ?
C50 C47 C48 C49 -177.7(6) . . . . ?
C82 N34 C98 N27 -84.2(5) . . . . ?
C82 N34 C98 C97 164.0(4) . . . . ?
C82 N34 C83 O27 16.2(8) . . . . ?
C82 N34 C83 N33 -164.6(4) . . . . ?
C82 N35 C99 N26 87.0(5) . . . . ?
C82 N35 C99 C100 -161.9(4) . . . . ?
C82 N35 C81 O28 -16.1(7) . . . . ?
C82 N35 C81 N36 162.2(4) . . . . ?
C87 N38 C102 N23 -79.8(6) 7_656 . . . ?
C87 N38 C102 C101 168.7(4) 7_656 . . . ?
C87 N38 C79 N37 -171.7(4) 7_656 . . . ?
C87 N38 C79 O29 8.2(8) 7_656 . . . ?
C87 N30 C88 O33 16.7(8) . . . . ?
C87 N30 C88 N29 -163.8(5) . . . . ?
C87 N30 C95 N31 -86.0(6) . . . . ?
C87 N30 C95 C96 162.1(4) . . . . ?
C46 C47 C50 C51 -43.5(9) . . . . ?
C46 C47 C50 C54 137.2(6) . . . . ?
C46 C47 C48 C49 1.7(10) . . . . ?
C26 N3 C27 C28 -173.1(5) . . . . ?
C26 N3 C31 C30 173.5(5) . . . . ?
C26 C23 C22 C21 176.3(5) . . . . ?
C26 C23 C24 C25 -175.0(4) . . . . ?
O22 C69 N21 C68 -11.8(13) . . . . ?
O22 C69 N21 C72 -172.9(7) . . . . ?
O22 C69 N22 C70 15.0(13) . . . . ?
O22 C69 N22 C71 171.5(8) . . . . ?
C39 C38 C43 C42 -3.3(9) . . . . ?
C45 N5 C44 C41 90.3(7) . . . . ?
C45 N5 C49 C48 -1.1(10) . . . . ?
C86 N23 C102 N38 84.7(6) 7_656 . . . ?
C86 N23 C102 C101 -163.6(4) 7_656 . . . ?
C86 N23 C94 N24 163.4(4) 7_656 . . . ?
C86 N23 C94 O30 -14.1(8) 7_656 . . . ?
C86 N31 C95 N30 82.7(6) . . . . ?
C86 N31 C95 C96 -165.4(5) . . . . ?
C86 N31 C85 O26 -11.8(9) . . . . ?
C86 N31 C85 N32 167.9(5) . . . . ?
C10 C11 C12 C13 -3.2(9) . . . . ?
C10 C11 C14 C15 17.6(9) . . . . ?
C10 C11 C14 C18 -162.7(7) . . . . ?
C14 C11 C12 C13 174.3(5) . . . . ?
C14 C11 C10 C9 -174.0(7) . . . . ?
C14 C15 C16 N2 0.6(12) . . . . ?
C14 C18 C17 N2 -1.2(14) . . . . ?
C95 N30 C88 O33 175.1(5) . . . . ?
C95 N30 C88 N29 -5.3(6) . . . . ?
C95 N30 C87 N38 84.6(6) . . . 7_656 ?
C95 N31 C86 N23 -81.8(7) . . . 7_656 ?
C95 N31 C85 O26 -174.6(5) . . . . ?
C95 N31 C85 N32 5.2(6) . . . . ?
C35 N4 C34 C33 -0.4(13) . . . . ?
C35 C36 C32 C29 175.5(6) . . . . ?
C35 C36 C32 C33 -1.4(10) . . . . ?
C85 N32 C84 N33 -118.7(6) . . . . ?
C85 N32 C96 N29 115.7(5) . . . . ?
C85 N32 C96 C95 4.0(6) . . . . ?
C85 N31 C86 N23 117.2(6) . . . 7_656 ?
C85 N31 C95 N30 -114.6(5) . . . . ?
C85 N31 C95 C96 -2.6(6) . . . . ?
C13 N1 C8 C5 -56.3(7) . . . . ?
C13 N1 C9 C10 -1.3(11) . . . . ?
C91 N27 C98 N34 92.2(5) . . . . ?
C91 N27 C98 C97 -156.5(4) . . . . ?
C91 N27 C90 O32 -20.4(8) . . . . ?
C91 N27 C90 N28 160.3(4) . . . . ?
C91 N26 C99 N35 -80.2(5) . . . . ?
C91 N26 C99 C100 168.2(4) . . . . ?
C91 N26 C92 N25 -171.5(4) . . . . ?
C91 N26 C92 O31 6.3(7) . . . . ?
C55 N8 C56 N9 123.7(7) . . . . ?
C55 N8 C75 N18 -123.8(8) . . . . ?
C55 N8 C75 C76 -13.9(7) . . . . ?
C55 N7 C76 N17 104.5(8) . . . . ?
C55 N7 C76 C75 -8.5(7) . . . . ?
C55 N7 C61 N14 -109.3(7) . . . . ?
C9 N1 C8 C5 127.9(6) . . . . ?
C9 N1 C13 C12 1.6(9) . . . . ?
C76 N7 C55 O18 179.4(6) . . . . ?
C76 N7 C55 N8 -0.3(7) . . . . ?
C76 N7 C61 N14 74.9(9) . . . . ?
C76 N17 C65 N18 -1.2(7) . . . . ?
C76 N17 C65 O24 179.9(6) . . . . ?
C76 N17 C64 N16 -87.8(9) . . . . ?
C32 C29 C28 C27 172.9(5) . . . . ?
C32 C29 C30 C31 -172.5(5) . . . . ?
C32 C36 C35 N4 0.9(12) . . . . ?
C32 C33 C34 N4 -0.1(13) . . . . ?
C40 C41 C44 N5 -79.4(8) . . . . ?
C59 N12 C71 C72 -0.1(8) . . . . ?
C59 N12 C71 N22 -110.6(8) . . . . ?
C59 N11 C58 N10 -111.7(7) . . . . ?
C59 N11 C72 N21 115.6(8) . . . . ?
C59 N11 C72 C71 3.1(8) . . . . ?
C63 N15 C62 N12 113.5(8) . . . 5_656 ?
C63 N15 C78 N13 -107.9(8) . . . . ?
C63 N15 C78 C77 3.7(7) . . . . ?
C63 N16 C64 N17 -127.0(7) . . . . ?
C63 N16 C77 N14 120.7(8) . . . . ?
C63 N16 C77 C78 9.3(7) . . . . ?
C56 N8 C55 O18 -13.1(10) . . . . ?
C56 N8 C55 N7 166.7(6) . . . . ?
C56 N8 C75 N18 78.7(9) . . . . ?
C56 N8 C75 C76 -171.4(6) . . . . ?
C44 N5 C45 C46 -175.2(6) . . . . ?
C44 N5 C49 C48 175.4(6) . . . . ?
C44 C41 C40 C39 177.0(6) . . . . ?
C65 N17 C76 N7 -119.0(8) . . . . ?
C65 N17 C76 C75 -6.2(7) . . . . ?
C65 N17 C64 N16 124.0(7) . . . . ?
C65 N18 C75 N8 97.2(8) . . . . ?
C65 N18 C75 C76 -12.1(7) . . . . ?
C65 N18 C66 N19 -95.6(8) . . . . ?
C64 N17 C76 N7 90.5(9) . . . . ?
C64 N17 C76 C75 -156.7(6) . . . . ?
C64 N17 C65 N18 150.1(6) . . . . ?
C64 N17 C65 O24 -28.8(10) . . . . ?
C64 N16 C63 N15 -165.5(6) . . . . ?
C64 N16 C63 O25 15.3(10) . . . . ?
C64 N16 C77 N14 -81.2(9) . . . . ?
C64 N16 C77 C78 167.4(6) . . . . ?
C15 C14 C18 C17 3.6(11) . . . . ?
C18 C14 C15 C16 -3.4(10) . . . . ?
C77 N14 C60 O21 -178.4(8) . . . . ?
C77 N14 C60 N13 2.2(9) . . . . ?
C77 N14 C61 N7 -83.4(9) . . . . ?
C77 N16 C63 N15 -7.5(8) . . . . ?
C77 N16 C63 O25 173.3(6) . . . . ?
C77 N16 C64 N17 77.2(9) . . . . ?
C17 N2 C16 C15 1.8(12) . . . . ?
C60 N14 C77 N16 -106.3(9) . . . . ?
C60 N14 C77 C78 4.8(8) . . . . ?
C60 N14 C61 N7 114.5(8) . . . . ?
C60 N13 C78 N15 123.2(8) . . . . ?
C60 N13 C78 C77 11.5(8) . . . . ?
C74 C73 N10 C57 -2.3(8) . . . . ?
C74 C73 N10 C58 -163.5(7) . . . . ?
C74 N19 C66 N18 -80.3(10) . . . . ?
C61 N7 C55 O18 3.1(11) . . . . ?
C61 N7 C55 N8 -176.6(6) . . . . ?
C61 N7 C76 N17 -79.3(9) . . . . ?
C61 N7 C76 C75 167.8(7) . . . . ?
C61 N14 C77 N16 89.7(10) . . . . ?
C61 N14 C77 C78 -159.2(7) . . . . ?
C61 N14 C60 O21 -14.7(13) . . . . ?
C61 N14 C60 N13 166.0(7) . . . . ?
C73 N20 C67 O23 172.0(7) . . . . ?
C73 N20 C67 N19 -5.2(8) . . . . ?
C73 N20 C68 N21 78.8(10) . . . . ?
C73 C74 N9 C56 162.3(7) . . . . ?
C73 C74 N9 C57 7.0(7) . . . . ?
C73 C74 N19 C67 -2.3(8) . . . . ?
C73 C74 N19 C66 -168.4(7) . . . . ?
C62 N15 C63 N16 166.0(6) . . . . ?
C62 N15 C63 O25 -14.8(11) . . . . ?
C62 N15 C78 N13 87.9(9) . . . . ?
C62 N15 C78 C77 -160.5(6) . . . . ?
C62 N12 C59 O20 -12.4(11) 5_656 . . . ?
C62 N12 C59 N11 165.2(7) 5_656 . . . ?
C62 N12 C71 C72 -163.2(7) 5_656 . . . ?
C62 N12 C71 N22 86.2(9) 5_656 . . . ?
C49 N5 C45 C46 1.4(9) . . . . ?
C49 N5 C44 C41 -86.4(7) . . . . ?
C58 N11 C59 O20 2.8(11) . . . . ?
C58 N11 C59 N12 -174.8(6) . . . . ?
C58 N11 C72 N21 -73.1(10) . . . . ?
C58 N11 C72 C71 174.5(6) . . . . ?
C78 N13 C60 O21 171.7(8) . . . . ?
C78 N13 C60 N14 -9.0(9) . . . . ?
C78 N15 C63 N16 1.9(8) . . . . ?
C78 N15 C63 O25 -178.9(6) . . . . ?
C78 N15 C62 N12 -84.2(9) . . . 5_656 ?
C48 C47 C50 C51 135.8(7) . . . . ?
C48 C47 C50 C54 -43.4(9) . . . . ?
C48 C47 C46 C45 -1.4(9) . . . . ?
C34 N4 C35 C36 0.0(12) . . . . ?
C34 C33 C32 C29 -175.9(6) . . . . ?
C34 C33 C32 C36 1.0(10) . . . . ?
C69 N22 C71 N12 116.8(9) . . . . ?
C69 N22 C71 C72 5.6(8) . . . . ?
C16 N2 C17 C18 -1.5(13) . . . . ?
C75 N8 C55 O18 -170.3(6) . . . . ?
C75 N8 C55 N7 9.5(7) . . . . ?
C75 N8 C56 N9 -81.8(8) . . . . ?
C75 N18 C65 N17 8.8(7) . . . . ?
C75 N18 C65 O24 -172.3(6) . . . . ?
C75 N18 C66 N19 87.8(9) . . . . ?
C67 N20 C73 C74 3.6(8) . . . . ?
C67 N20 C73 N10 115.6(8) . . . . ?
C67 N20 C68 N21 -113.5(8) . . . . ?
C67 N19 C66 N18 114.8(8) . . . . ?
C68 N20 C73 C74 172.5(7) . . . . ?
C68 N20 C73 N10 -75.5(10) . . . . ?
C68 N20 C67 O23 3.3(12) . . . . ?
C68 N20 C67 N19 -174.0(7) . . . . ?
C72 N11 C59 O20 174.3(7) . . . . ?
C72 N11 C59 N12 -3.3(8) . . . . ?
C72 N11 C58 N10 77.7(9) . . . . ?
C70 N13 C60 O21 17.8(13) 5_656 . . . ?
C70 N13 C60 N14 -162.9(7) 5_656 . . . ?
C70 N13 C78 N15 -83.3(10) 5_656 . . . ?
C70 N13 C78 C77 165.0(7) 5_656 . . . ?
C70 N22 C71 N12 -86.5(10) . . . . ?
C70 N22 C71 C72 162.3(7) . . . . ?
C5 C6 C7 C2 -1.2(8) . . . . ?
C100 N25 C92 O31 -172.2(5) . . . . ?
C100 N25 C92 N26 5.5(5) . . . . ?
C100 N25 C93 N24 -85.1(6) . . . . ?
C100 N36 C81 O28 176.5(5) . . . . ?
C100 N36 C81 N35 -1.8(5) . . . . ?
C100 N36 C80 N37 84.2(6) . . . . ?
C80 N37 C101 N24 81.6(6) . . . . ?
C80 N37 C101 C102 -166.3(4) . . . . ?
C80 N37 C79 O29 -13.2(8) . . . . ?
C80 N37 C79 N38 166.7(4) . . . . ?
C80 N36 C81 O28 5.8(8) . . . . ?
C80 N36 C81 N35 -172.5(4) . . . . ?
C80 N36 C100 N25 -78.5(6) . . . . ?
C80 N36 C100 C99 169.2(4) . . . . ?
C93 N25 C92 O31 -8.7(8) . . . . ?
C93 N25 C92 N26 169.1(4) . . . . ?
C93 N25 C100 N36 79.8(6) . . . . ?
C93 N25 C100 C99 -168.4(4) . . . . ?
C93 N24 C101 N37 -80.0(6) . . . . ?
C93 N24 C101 C102 168.4(4) . . . . ?
C93 N24 C94 O30 6.9(8) . . . . ?
C93 N24 C94 N23 -170.5(4) . . . . ?
N21 C69 N22 C70 -164.0(7) . . . . ?
N21 C69 N22 C71 -7.5(9) . . . . ?
N21 C72 C71 N12 -122.1(6) . . . . ?
N21 C72 C71 N22 -1.7(7) . . . . ?
N22 C69 N21 C68 167.2(7) . . . . ?
N22 C69 N21 C72 6.1(9) . . . . ?
N10 C57 N9 C56 -164.8(6) . . . . ?
N10 C57 N9 C74 -8.6(8) . . . . ?
N9 C57 N10 C73 6.8(8) . . . . ?
N9 C57 N10 C58 168.4(6) . . . . ?
N9 C74 C73 N20 118.8(6) . . . . ?
N9 C74 C73 N10 -2.8(7) . . . . ?
N9 C74 N19 C67 -115.6(8) . . . . ?
N9 C74 N19 C66 78.3(9) . . . . ?
N19 C74 C73 N20 -0.8(7) . . . . ?
N19 C74 C73 N10 -122.4(6) . . . . ?
N19 C74 N9 C56 -84.4(9) . . . . ?
N19 C74 N9 C57 120.3(8) . . . . ?
C71 N12 C59 O20 -175.6(7) . . . . ?
C71 N12 C59 N11 2.0(8) . . . . ?
C71 C72 N21 C69 -2.6(8) . . . . ?
C71 C72 N21 C68 -163.3(7) . . . . ?
C66 N18 C65 N17 -168.3(6) . . . . ?
C66 N18 C65 O24 10.7(11) . . . . ?
C66 N18 C75 N8 -85.8(9) . . . . ?
C66 N18 C75 C76 164.9(6) . . . . ?
C24 C23 C22 C21 0.6(7) . . . . ?
C24 C23 C26 N3 -77.9(6) . . . . ?
C25 C20 C21 C22 1.5(7) . . . . ?
C25 C20 C19 O13 -20.2(6) . . . . ?
C25 C20 C19 O12 157.9(4) . . . . ?
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 -0.262 -0.975 -0.012 2345.4 1085.2 ?
2 0.238 -0.591 0.988 2345.4 1085.2 ?
3 0.192 0.325 0.193 59.9 9.8 ?
4 0.192 0.675 0.693 59.9 13.6 ?
5 0.308 0.175 0.807 59.9 12.0 ?
6 0.308 0.825 0.307 59.9 8.2 ?
7 0.692 0.175 0.693 59.9 13.6 ?
8 0.692 0.825 0.193 59.9 9.8 ?
9 0.808 0.325 0.307 59.9 8.2 ?
10 0.808 0.675 0.807 59.9 12.0 ?
