#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569134.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_1569134
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, [+ solvents]'
_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             2022-03-31
_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                 126.497(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.010(11)
_cell_length_b                   17.139(4)
_cell_length_c                   35.795(12)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    320.00
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.712
_cell_volume                     24664(12)
_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      320.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            150641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8169.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.229
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28383
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+211.9187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20974
_reflns_number_total             28383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j2.cif
_cod_data_source_block           U3bcbpy3CB8_320K_A
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_original_cell_volume        24664(11)
_cod_database_code               1569134
_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. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O17(H17A,H17B), O16(H16A,H16B)
3.b Ternary CH refined with riding coordinates:
 C103(H103), C102(H102), C96(H96), C95(H95), C98(H98), C97(H97), C101(H101),
 C100(H100), C78(H78), C71(H71), C76(H76), C77(H77), C72(H72), C75(H75),
 C74(H74), C73(H73)
3.c Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C89(H89A,H89B), C85(H85A,H85B), C81(H81A,H81B), C91(H91A,
 H91B), C8(H8A,H8B), C93(H93A,H93B), C79(H79A,H79B), C87(H87A,H87B), C83(H83A,
 H83B), C63(H63A,H63B), C59(H59A,H59B), C56(H56A,H56B), C57(H57A,H57B),
 C69(H69A,H69B), C65(H65A,H65B), C61(H61A,H61B), C67(H67A,H67B), C26(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C25(H25), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C24(H24),
 C49(H49), C52(H52), C51(H51), C54(H54), C53(H53), C7(H7), C6(H6), C3(H3),
 C4(H4), C13(H13), C12(H12), C10(H10), C9(H9), C17(H17), C18(H18), C15(H15),
 C16(H16), C22(H22), C21(H21), C31(H31), C30(H30), C28(H28), C27(H27), C35(H35),
  C36(H36), C33(H33), C34(H34), C39(H39), C40(H40)
;
_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 0.66964(2) 0.36518(2) 0.65615(2) 0.04106(6) Uani 1 1 d . . . . .
U2 U 0.65682(2) 0.56872(2) 0.70978(2) 0.04344(6) Uani 1 1 d . . . . .
U3 U 0.59100(2) 0.42125(2) 0.63776(2) 0.07959(12) Uani 1 1 d . . . . .
O22 O 0.47009(15) -0.3065(5) 0.5240(3) 0.135(3) Uani 1 1 d . . . . .
O18 O 0.54906(11) 0.3159(3) 0.5942(2) 0.0862(19) Uani 1 1 d . . . . .
O19 O 0.58231(13) 0.1503(4) 0.6875(2) 0.0914(19) Uani 1 1 d . . . . .
O20 O 0.61075(14) -0.0490(4) 0.6998(2) 0.101(2) Uani 1 1 d . . . . .
O21 O 0.60924(15) -0.1767(4) 0.6085(3) 0.115(3) Uani 1 1 d . . . . .
O32 O 0.80789(14) -0.0707(3) 1.05910(19) 0.0778(15) Uani 1 1 d . . . . .
O31 O 0.77926(13) -0.0435(3) 0.93982(17) 0.0633(12) Uani 1 1 d . . . . .
O30 O 0.70902(13) 0.0749(3) 0.84225(18) 0.0649(13) Uani 1 1 d . . . . .
O29 O 0.63151(14) 0.2049(3) 0.8107(2) 0.0780(16) Uani 1 1 d . . . . .
O33 O 0.77315(13) 0.0215(3) 1.11890(19) 0.0727(14) Uani 1 1 d . . . . .
O28 O 0.89338(15) 0.2191(4) 1.1186(2) 0.0854(17) Uani 1 1 d . . . . .
O27 O 0.86329(16) 0.2459(3) 0.9956(2) 0.0865(18) Uani 1 1 d . . . . .
O26 O 0.79835(12) 0.3585(3) 0.89307(19) 0.0680(13) Uani 1 1 d . . . . .
O6 O 0.57255(13) 0.4794(3) 0.5860(2) 0.113(3) Uani 1 1 d . . . . .
O17 O 0.5357(2) 0.4718(5) 0.6326(3) 0.132(3) Uani 1 1 d . U . . .
H17A H 0.523028 0.433212 0.626452 0.199 Uiso 1 1 d R U . . .
H17B H 0.524138 0.501842 0.609242 0.199 Uiso 1 1 d R U . . .
O9 O 0.60386(13) 0.5330(4) 0.6831(3) 0.104(2) Uani 1 1 d . . . . .
O7 O 0.64403(10) 0.4598(2) 0.66816(18) 0.0607(13) Uani 1 1 d . . . . .
O8 O 0.61243(10) 0.3402(3) 0.61043(18) 0.0637(13) Uani 1 1 d . . . . .
O2 O 0.66907(11) 0.4223(3) 0.61445(16) 0.0620(12) Uani 1 1 d . . . . .
O1 O 0.67345(11) 0.3057(2) 0.69959(16) 0.0563(11) Uani 1 1 d . . . . .
O10 O 0.65993(10) 0.2543(2) 0.60990(15) 0.0543(11) Uani 1 1 d . . . . .
O11 O 0.61752(16) 0.2913(3) 0.5391(2) 0.106(2) Uani 1 1 d . . . . .
O12 O 0.71897(10) 0.4376(2) 0.71865(15) 0.0499(10) Uani 1 1 d . . . . .
O13 O 0.70715(10) 0.5626(2) 0.71795(16) 0.0552(11) Uani 1 1 d . . . . .
O4 O 0.63913(12) 0.6299(3) 0.66055(16) 0.0677(14) Uani 1 1 d . . . . .
O3 O 0.67643(14) 0.5134(3) 0.76109(19) 0.0702(14) Uani 1 1 d . . . . .
O15 O 0.64032(11) 0.6556(3) 0.74879(17) 0.0606(12) Uani 1 1 d . . . . .
O14 O 0.68652(11) 0.6881(2) 0.75874(15) 0.0533(11) Uani 1 1 d . . . . .
O16 O 0.72426(11) 0.3050(3) 0.68268(17) 0.0677(14) Uani 1 1 d . . . . .
H16A H 0.721014 0.270747 0.662964 0.102 Uiso 1 1 d R U . . .
H16B H 0.732164 0.278947 0.707634 0.102 Uiso 1 1 d R U . . .
O5 O 0.60649(13) 0.3604(4) 0.6875(2) 0.0916(19) Uani 1 1 d . . . . .
O23 O 0.46697(17) -0.1485(6) 0.6095(3) 0.151(4) Uani 1 1 d . . . . .
N5 N 0.68490(18) 0.9408(3) 0.9148(2) 0.0618(15) Uani 1 1 d . . . . .
N24 N 0.83737(13) 0.1566(3) 0.9357(2) 0.0543(13) Uani 1 1 d . . . . .
N33 N 0.80115(13) 0.0441(3) 0.91504(18) 0.0500(12) Uani 1 1 d . . . . .
N34 N 0.75568(13) 0.1158(3) 0.84939(18) 0.0502(12) Uani 1 1 d . . . . .
N23 N 0.79186(13) 0.2291(3) 0.8706(2) 0.0545(13) Uani 1 1 d . . . . .
N22 N 0.74786(13) 0.3064(3) 0.83500(19) 0.0509(12) Uani 1 1 d . . . . .
N35 N 0.71156(13) 0.1932(3) 0.81358(18) 0.0498(12) Uani 1 1 d . . . . .
N36 N 0.66598(13) 0.2723(3) 0.79907(19) 0.0520(13) Uani 1 1 d . . . . .
N37 N 0.63179(14) 0.3387(3) 0.8065(2) 0.0576(14) Uani 1 1 d . . . . .
N21 N 0.44059(19) 0.2812(5) 0.5111(4) 0.115(3) Uani 1 1 d . . . . .
N7 N 0.49360(16) 0.3426(4) 0.5430(4) 0.105(3) Uani 1 1 d . . . . .
N8 N 0.51093(16) 0.2897(4) 0.6094(3) 0.093(3) Uani 1 1 d . . . . .
C103 C 0.73502(15) 0.2343(3) 0.8090(2) 0.0481(14) Uani 1 1 d . . . . .
H103 H 0.725943 0.241971 0.776346 0.058 Uiso 1 1 calc R U . . .
N4 N 1.0259(2) 0.5051(7) 1.0969(3) 0.109(3) Uani 1 1 d . . . . .
N3 N 0.88728(12) 0.5926(3) 0.87012(19) 0.0534(13) Uani 1 1 d . . . . .
N2 N 0.7728(3) -0.2141(6) 0.4500(4) 0.119(4) Uani 1 1 d . . . . .
C102 C 0.76548(16) 0.1809(4) 0.8338(2) 0.0492(14) Uani 1 1 d . . . . .
H102 H 0.770577 0.163391 0.812569 0.059 Uiso 1 1 calc R U . . .
O24 O 0.44020(17) 0.0504(5) 0.6128(3) 0.134(3) Uani 1 1 d . . . . .
O25 O 0.42029(15) 0.1670(4) 0.5194(4) 0.143(4) Uani 1 1 d . . . . .
C90 C 0.80239(16) -0.0060(4) 0.9460(2) 0.0501(15) Uani 1 1 d . . . . .
C88 C 0.83448(18) -0.0365(4) 1.0803(2) 0.0593(17) Uani 1 1 d . . . . .
C96 C 0.85213(16) 0.1008(4) 1.2022(2) 0.0507(15) Uani 1 1 d . . . . .
H96 H 0.868256 0.069705 1.229689 0.061 Uiso 1 1 calc R U . . .
C25 C 0.77423(14) 0.5985(3) 0.7804(2) 0.0458(14) Uani 1 1 d . . . . .
H25 H 0.759780 0.629627 0.782173 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6697(2) 0.9025(4) 0.8390(2) 0.0621(18) Uani 1 1 d . . . . .
C42 C 0.6928(2) 0.8905(4) 0.8305(3) 0.070(2) Uani 1 1 d . . . . .
H42 H 0.709689 0.926819 0.841058 0.083 Uiso 1 1 calc R U . . .
C43 C 0.69128(18) 0.8258(4) 0.8067(3) 0.0597(17) Uani 1 1 d . . . . .
H43 H 0.706980 0.818881 0.800918 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6728(3) 0.9708(4) 0.8679(3) 0.077(2) Uani 1 1 d . . . . .
H44A H 0.688316 1.008767 0.870882 0.092 Uiso 1 1 calc R U . . .
H44B H 0.651316 0.995940 0.853104 0.092 Uiso 1 1 calc R U . . .
N38 N 0.4558(2) 0.2462(5) 0.5802(5) 0.117(4) Uani 1 1 d . . . . .
N20 N 0.47645(19) 0.1545(6) 0.6429(4) 0.115(3) Uani 1 1 d . . . . .
N9 N 0.53254(16) 0.1938(6) 0.6706(3) 0.091(2) Uani 1 1 d . . . . .
N10 N 0.55281(18) 0.0816(6) 0.7067(3) 0.098(3) Uani 1 1 d . . . . .
N19 N 0.4960(2) 0.0413(7) 0.6754(4) 0.122(3) Uani 1 1 d . . . . .
N18 N 0.5134(2) -0.0916(8) 0.6764(4) 0.123(4) Uani 1 1 d . . . . .
N11 N 0.57082(19) -0.0522(7) 0.7130(3) 0.106(3) Uani 1 1 d . . . . .
N12 N 0.57770(18) -0.1565(6) 0.6829(3) 0.105(3) Uani 1 1 d . . . . .
N17 N 0.5207(2) -0.1933(7) 0.6460(4) 0.119(4) Uani 1 1 d . . . . .
N16 N 0.52178(19) -0.2817(6) 0.5926(4) 0.114(3) Uani 1 1 d . . . . .
N13 N 0.57873(18) -0.2383(5) 0.6283(4) 0.108(3) Uani 1 1 d . . . . .
N14 N 0.57204(16) -0.2752(5) 0.5646(3) 0.100(3) Uani 1 1 d . . . . .
N15 N 0.51899(17) -0.3360(5) 0.5337(4) 0.107(3) Uani 1 1 d . . . . .
C19 C 0.72779(14) 0.5066(3) 0.72861(17) 0.0418(13) Uani 1 1 d . . . . .
C20 C 0.76310(13) 0.5288(3) 0.75622(19) 0.0397(12) Uani 1 1 d . . . . .
C95 C 0.67071(15) 0.3516(3) 0.7910(2) 0.0469(14) Uani 1 1 d . . . . .
H95 H 0.664548 0.358353 0.759594 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6631(2) 0.9191(4) 0.9228(3) 0.0634(18) Uani 1 1 d . . . . .
H45 H 0.640638 0.929024 0.900446 0.076 Uiso 1 1 calc R U . . .
C46 C 0.67303(19) 0.8829(4) 0.9627(2) 0.0615(18) Uani 1 1 d . . . . .
H46 H 0.657276 0.868229 0.967292 0.074 Uiso 1 1 calc R U . . .
C47 C 0.70621(18) 0.8674(4) 0.9967(2) 0.0552(16) Uani 1 1 d . . . . .
C48 C 0.72899(19) 0.8938(4) 0.9885(3) 0.067(2) Uani 1 1 d . . . . .
H48 H 0.751724 0.887151 1.010975 0.081 Uiso 1 1 calc R U . . .
C92 C 0.72423(17) 0.1229(4) 0.8364(2) 0.0520(15) Uani 1 1 d . . . . .
C80 C 0.78102(17) 0.3031(4) 0.8690(2) 0.0528(15) Uani 1 1 d . . . . .
C89 C 0.8460(2) -0.0597(4) 1.0230(2) 0.0645(19) Uani 1 1 d . . . . .
H89A H 0.865969 -0.085306 1.030593 0.077 Uiso 1 1 calc R U . . .
H89B H 0.829191 -0.099540 1.012680 0.077 Uiso 1 1 calc R U . . .
C85 C 0.89589(18) 0.1447(5) 1.1924(3) 0.0657(19) Uani 1 1 d . . . . .
H85A H 0.911132 0.110349 1.218165 0.079 Uiso 1 1 calc R U . . .
H85B H 0.907600 0.192996 1.197014 0.079 Uiso 1 1 calc R U . . .
C82 C 0.85618(18) 0.1797(4) 0.9815(3) 0.0594(18) Uani 1 1 d . . . . .
C81 C 0.82682(17) 0.2106(5) 0.8979(3) 0.0642(19) Uani 1 1 d . . . . .
H81A H 0.839528 0.258485 0.910826 0.077 Uiso 1 1 calc R U . . .
H81B H 0.831771 0.188108 0.877832 0.077 Uiso 1 1 calc R U . . .
C91 C 0.77351(18) 0.0429(4) 0.8665(2) 0.0556(16) Uani 1 1 d . . . . .
H91A H 0.758155 0.002318 0.861487 0.067 Uiso 1 1 calc R U . . .
H91B H 0.781655 0.029415 0.848632 0.067 Uiso 1 1 calc R U . . .
C98 C 0.88407(18) 0.0170(5) 1.0986(3) 0.0656(19) Uani 1 1 d . . . . .
H98 H 0.903419 -0.013260 1.106512 0.079 Uiso 1 1 calc R U . . .
C97 C 0.88305(16) 0.0252(4) 1.1410(2) 0.0584(17) Uani 1 1 d . . . . .
H97 H 0.901143 -0.003910 1.167970 0.070 Uiso 1 1 calc R U . . .
C86 C 0.79693(17) 0.0601(4) 1.1486(2) 0.0554(16) Uani 1 1 d . . . . .
C94 C 0.64176(17) 0.2653(4) 0.8058(2) 0.0571(17) Uani 1 1 d . . . . .
C24 C 0.80690(15) 0.6220(3) 0.8021(2) 0.0507(15) Uani 1 1 d . . . . .
H24 H 0.814332 0.668596 0.818628 0.061 Uiso 1 1 calc R U . . .
C49 C 0.7175(2) 0.9293(4) 0.9473(3) 0.070(2) Uani 1 1 d . . . . .
H49 H 0.732545 0.945676 0.941718 0.084 Uiso 1 1 calc R U . . .
C52 C 0.7090(2) 0.7276(4) 1.0789(3) 0.078(2) Uani 1 1 d . . . . .
H52 H 0.698414 0.681830 1.077299 0.094 Uiso 1 1 calc R U . . .
C51 C 0.7005(2) 0.7609(4) 1.0382(3) 0.075(2) Uani 1 1 d . . . . .
H51 H 0.684000 0.738749 1.009700 0.090 Uiso 1 1 calc R U . . .
C50 C 0.71680(18) 0.8279(4) 1.0401(3) 0.0598(17) Uani 1 1 d . . . . .
C54 C 0.74076(19) 0.8578(5) 1.0830(3) 0.070(2) Uani 1 1 d . . . . .
H54 H 0.752855 0.901644 1.085946 0.084 Uiso 1 1 calc R U . . .
C53 C 0.7467(2) 0.8221(6) 1.1217(3) 0.080(2) Uani 1 1 d . . . . .
H53 H 0.762323 0.844464 1.150551 0.096 Uiso 1 1 calc R U . . .
C1 C 0.63821(17) 0.2426(4) 0.5663(3) 0.0635(19) Uani 1 1 d . . . . .
C2 C 0.63816(15) 0.1630(4) 0.5493(2) 0.0512(15) Uani 1 1 d . . . . .
C7 C 0.66062(17) 0.1079(4) 0.5786(2) 0.0544(16) Uani 1 1 d . . . . .
H7 H 0.676827 0.121307 0.609441 0.065 Uiso 1 1 calc R U . . .
C6 C 0.66024(18) 0.0329(4) 0.5641(3) 0.0591(17) Uani 1 1 d . . . . .
H6 H 0.675916 -0.003389 0.585115 0.071 Uiso 1 1 calc R U . . .
C3 C 0.61384(16) 0.1411(4) 0.5027(2) 0.0601(18) Uani 1 1 d . . . . .
H3 H 0.598069 0.177304 0.481842 0.072 Uiso 1 1 calc R U . . .
C4 C 0.61321(16) 0.0672(4) 0.4879(2) 0.0574(17) Uani 1 1 d . . . . .
H4 H 0.596995 0.053746 0.457105 0.069 Uiso 1 1 calc R U . . .
C99 C 0.63642(17) 0.0120(4) 0.5183(3) 0.0545(16) Uani 1 1 d . . . . .
C8 C 0.63461(19) -0.0707(4) 0.5018(3) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.639327 -0.106813 0.525910 0.081 Uiso 1 1 calc R U . . .
H8B H 0.612146 -0.080784 0.474536 0.081 Uiso 1 1 calc R U . . .
C13 C 0.69100(18) -0.0731(4) 0.5211(3) 0.0597(17) Uani 1 1 d . . . . .
H13 H 0.698769 -0.050184 0.549438 0.072 Uiso 1 1 calc R U . . .
C12 C 0.71320(18) -0.0927(4) 0.5125(2) 0.0579(17) Uani 1 1 d . . . . .
H12 H 0.735758 -0.083074 0.534674 0.069 Uiso 1 1 calc R U . . .
C11 C 0.70191(19) -0.1275(4) 0.4702(2) 0.0556(16) Uani 1 1 d . . . . .
C10 C 0.6684(2) -0.1376(5) 0.4388(3) 0.075(2) Uani 1 1 d . . . . .
H10 H 0.659926 -0.158635 0.409804 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6471(2) -0.1175(5) 0.4491(3) 0.074(2) Uani 1 1 d . . . . .
H9 H 0.624383 -0.126101 0.427305 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7805(3) -0.1576(6) 0.4794(5) 0.108(4) Uani 1 1 d . . . . .
H17 H 0.801947 -0.137616 0.496512 0.129 Uiso 1 1 calc R U . . .
C18 C 0.7581(3) -0.1256(5) 0.4866(4) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.764657 -0.085171 0.507772 0.105 Uiso 1 1 calc R U . . .
C14 C 0.7265(2) -0.1547(4) 0.4621(3) 0.0638(19) Uani 1 1 d . . . . .
C15 C 0.7179(3) -0.2132(5) 0.4294(3) 0.085(3) Uani 1 1 d . . . . .
H15 H 0.696486 -0.233452 0.410881 0.102 Uiso 1 1 calc R U . . .
C16 C 0.7421(4) -0.2399(7) 0.4255(4) 0.108(4) Uani 1 1 d . . . . .
H16 H 0.736219 -0.279136 0.403902 0.129 Uiso 1 1 calc R U . . .
C93 C 0.67621(16) 0.2073(4) 0.7842(2) 0.0546(16) Uani 1 1 d . . . . .
H93A H 0.664962 0.160496 0.783429 0.066 Uiso 1 1 calc R U . . .
H93B H 0.669054 0.217237 0.752852 0.066 Uiso 1 1 calc R U . . .
C84 C 0.88903(17) 0.1492(5) 1.1184(3) 0.0628(18) Uani 1 1 d . . . . .
C101 C 0.83388(15) 0.0727(4) 0.9313(2) 0.0504(15) Uani 1 1 d . . . . .
H101 H 0.840550 0.052092 0.912491 0.060 Uiso 1 1 calc R U . . .
C100 C 0.85638(17) 0.0416(4) 0.9813(2) 0.0557(16) Uani 1 1 d . . . . .
H100 H 0.875202 0.011806 0.987053 0.067 Uiso 1 1 calc R U . . .
N6 N 0.73161(17) 0.7578(4) 1.1201(2) 0.0754(18) Uani 1 1 d . . . . .
C79 C 0.72955(17) 0.3786(4) 0.8194(3) 0.0546(16) Uani 1 1 d . . . . .
H79A H 0.719651 0.385550 0.786648 0.066 Uiso 1 1 calc R U . . .
H79B H 0.744891 0.421475 0.836197 0.066 Uiso 1 1 calc R U . . .
C87 C 0.83974(18) -0.0181(4) 1.1525(3) 0.0583(17) Uani 1 1 d . . . . .
H87A H 0.821440 -0.054932 1.137071 0.070 Uiso 1 1 calc R U . . .
H87B H 0.857710 -0.041205 1.181686 0.070 Uiso 1 1 calc R U . . .
C55 C 0.52032(18) 0.3164(5) 0.5839(4) 0.086(3) Uani 1 1 d . . . . .
C23 C 0.82832(14) 0.5766(4) 0.7993(2) 0.0519(16) Uani 1 1 d . . . . .
C83 C 0.8944(2) 0.1163(6) 1.0566(3) 0.085(3) Uani 1 1 d . . . . .
H83A H 0.903605 0.168598 1.064254 0.102 Uiso 1 1 calc R U . . .
H83B H 0.911558 0.081024 1.062219 0.102 Uiso 1 1 calc R U . . .
C70 C 0.5004(2) -0.3080(7) 0.5476(5) 0.116(4) Uani 1 1 d . . . . .
C63 C 0.5352(2) 0.2725(7) 0.6582(4) 0.111(4) Uani 1 1 d . . . . .
H63A H 0.532459 0.309208 0.676282 0.133 Uiso 1 1 calc R U . . .
H63B H 0.557299 0.279784 0.666277 0.133 Uiso 1 1 calc R U . . .
C58 C 0.5891(2) -0.2260(6) 0.6021(5) 0.104(4) Uani 1 1 d . . . . .
C60 C 0.5887(2) -0.0816(8) 0.6987(3) 0.099(3) Uani 1 1 d . . . . .
C78 C 0.4637(2) 0.3408(6) 0.5404(5) 0.111(4) Uani 1 1 d . . . . .
H78 H 0.453151 0.392177 0.533275 0.134 Uiso 1 1 calc R U . . .
C64 C 0.4369(2) 0.2243(7) 0.5344(5) 0.112(4) Uani 1 1 d . . . . .
C62 C 0.5585(2) 0.1420(7) 0.6877(3) 0.088(3) Uani 1 1 d . . . . .
C71 C 0.5544(2) -0.3337(6) 0.5707(5) 0.110(4) Uani 1 1 d . . . . .
H71 H 0.564733 -0.385242 0.576795 0.132 Uiso 1 1 calc R U . . .
C59 C 0.5966(2) -0.2092(7) 0.6761(5) 0.123(5) Uani 1 1 d . . . . .
H59A H 0.603109 -0.253273 0.696883 0.148 Uiso 1 1 calc R U . . .
H59B H 0.616686 -0.183054 0.684699 0.148 Uiso 1 1 calc R U . . .
C76 C 0.5100(2) 0.1724(8) 0.6821(4) 0.114(4) Uani 1 1 d . . . . .
H76 H 0.510519 0.210528 0.702915 0.137 Uiso 1 1 calc R U . . .
C77 C 0.4764(2) 0.3124(6) 0.5889(5) 0.109(4) Uani 1 1 d . . . . .
H77 H 0.475081 0.352904 0.607065 0.131 Uiso 1 1 calc R U . . .
C68 C 0.4969(3) -0.1445(9) 0.6402(5) 0.124(5) Uani 1 1 d . . . . .
C56 C 0.4949(2) 0.3802(6) 0.5082(5) 0.117(4) Uani 1 1 d . . . . .
H56A H 0.483246 0.429543 0.500142 0.140 Uiso 1 1 calc R U . . .
H56B H 0.518005 0.391563 0.521555 0.140 Uiso 1 1 calc R U . . .
C72 C 0.5563(2) -0.3033(7) 0.6119(5) 0.126(5) Uani 1 1 d . . . . .
H72 H 0.564823 -0.343382 0.635967 0.152 Uiso 1 1 calc R U . . .
C66 C 0.4680(3) 0.0794(8) 0.6404(5) 0.111(4) Uani 1 1 d . . . . .
C57 C 0.5844(2) -0.2899(6) 0.5384(5) 0.131(5) Uani 1 1 d . . . . .
H57A H 0.593122 -0.342638 0.544746 0.157 Uiso 1 1 calc R U . . .
H57B H 0.602577 -0.254366 0.548423 0.157 Uiso 1 1 calc R U . . .
C69 C 0.5112(3) -0.2670(10) 0.6222(5) 0.148(6) Uani 1 1 d . . . . .
H69A H 0.487189 -0.271003 0.603143 0.178 Uiso 1 1 calc R U . . .
H69B H 0.520178 -0.308149 0.645266 0.178 Uiso 1 1 calc R U . . .
C65 C 0.4526(2) 0.2133(8) 0.6148(5) 0.135(5) Uani 1 1 d . . . . .
H65A H 0.454813 0.254984 0.634786 0.162 Uiso 1 1 calc R U . . .
H65B H 0.430527 0.191296 0.599123 0.162 Uiso 1 1 calc R U . . .
C61 C 0.5775(3) 0.0231(10) 0.7347(4) 0.118(4) Uani 1 1 d . . . . .
H61A H 0.579556 0.017016 0.763215 0.142 Uiso 1 1 calc R U . . .
H61B H 0.598748 0.041454 0.742979 0.142 Uiso 1 1 calc R U . . .
C75 C 0.5239(3) 0.0929(10) 0.7059(4) 0.121(4) Uani 1 1 d . . . . .
H75 H 0.529855 0.093000 0.737429 0.146 Uiso 1 1 calc R U . . .
C74 C 0.5485(2) -0.1093(9) 0.7096(4) 0.123(5) Uani 1 1 d . . . . .
H74 H 0.554023 -0.121044 0.740280 0.147 Uiso 1 1 calc R U . . .
C73 C 0.5538(3) -0.1809(9) 0.6890(4) 0.129(5) Uani 1 1 d . . . . .
H73 H 0.561485 -0.226190 0.709753 0.155 Uiso 1 1 calc R U . . .
C67 C 0.4955(3) -0.0413(10) 0.6857(5) 0.148(6) Uani 1 1 d . . . . .
H67A H 0.504699 -0.046059 0.718335 0.178 Uiso 1 1 calc R U . . .
H67B H 0.472573 -0.058677 0.667704 0.178 Uiso 1 1 calc R U . . .
C22 C 0.81726(15) 0.5078(4) 0.7742(2) 0.0598(17) Uani 1 1 d . . . . .
H22 H 0.831533 0.478075 0.771429 0.072 Uiso 1 1 calc R U . . .
C21 C 0.78462(15) 0.4832(4) 0.7531(2) 0.0548(16) Uani 1 1 d . . . . .
H21 H 0.777303 0.436179 0.737019 0.066 Uiso 1 1 calc R U . . .
C26 C 0.86306(14) 0.6077(5) 0.8197(2) 0.065(2) Uani 1 1 d . . . . .
H26A H 0.871081 0.583726 0.803578 0.077 Uiso 1 1 calc R U . . .
H26B H 0.861703 0.663483 0.814399 0.077 Uiso 1 1 calc R U . . .
C31 C 0.90684(16) 0.6514(4) 0.8983(3) 0.0639(19) Uani 1 1 d . . . . .
H31 H 0.903209 0.701530 0.886202 0.077 Uiso 1 1 calc R U . . .
C30 C 0.93159(17) 0.6392(4) 0.9437(3) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.944482 0.680821 0.962632 0.079 Uiso 1 1 calc R U . . .
C29 C 0.93778(15) 0.5644(4) 0.9620(2) 0.0539(16) Uani 1 1 d . . . . .
C28 C 0.91607(16) 0.5049(4) 0.9328(2) 0.0571(16) Uani 1 1 d . . . . .
H28 H 0.918467 0.454910 0.944507 0.069 Uiso 1 1 calc R U . . .
C27 C 0.89146(16) 0.5203(4) 0.8873(2) 0.0603(18) Uani 1 1 d . . . . .
H27 H 0.877374 0.480394 0.867976 0.072 Uiso 1 1 calc R U . . .
C35 C 1.0238(2) 0.5674(7) 1.0744(3) 0.097(3) Uani 1 1 d . . . . .
H35 H 1.042624 0.598769 1.088202 0.117 Uiso 1 1 calc R U . . .
C36 C 0.99551(19) 0.5908(5) 1.0311(3) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.995735 0.635877 1.016792 0.093 Uiso 1 1 calc R U . . .
C32 C 0.96742(16) 0.5457(5) 1.0102(2) 0.0602(17) Uani 1 1 d . . . . .
C33 C 0.9688(2) 0.4808(6) 1.0328(3) 0.088(3) Uani 1 1 d . . . . .
H33 H 0.950284 0.448752 1.020113 0.105 Uiso 1 1 calc R U . . .
C34 C 0.9989(3) 0.4630(7) 1.0759(3) 0.106(3) Uani 1 1 d . . . . .
H34 H 0.999584 0.417605 1.090715 0.127 Uiso 1 1 calc R U . . .
C37 C 0.66467(15) 0.7011(3) 0.7651(2) 0.0469(14) Uani 1 1 d . . . . .
C38 C 0.66662(15) 0.7715(4) 0.7913(2) 0.0491(14) Uani 1 1 d . . . . .
C39 C 0.6426(2) 0.7838(5) 0.7987(3) 0.073(2) Uani 1 1 d . . . . .
H39 H 0.625372 0.748163 0.787687 0.088 Uiso 1 1 calc R U . . .
C40 C 0.6445(2) 0.8501(6) 0.8226(3) 0.084(3) Uani 1 1 d . . . . .
H40 H 0.628414 0.858806 0.827440 0.101 Uiso 1 1 calc R U . . .
N1 N 0.65832(14) -0.0858(3) 0.4902(2) 0.0536(13) Uani 1 1 d . . . . .
N28 N 0.79639(13) 0.1179(3) 1.17428(18) 0.0486(12) Uani 1 1 d . . . . .
N29 N 0.82902(14) 0.0520(3) 1.16220(19) 0.0523(13) Uani 1 1 d . . . . .
N30 N 0.85092(14) -0.0066(3) 1.1239(2) 0.0595(14) Uani 1 1 d . . . . .
N27 N 0.88671(14) 0.1086(4) 1.1495(2) 0.0615(15) Uani 1 1 d . . . . .
N26 N 0.88573(16) 0.0959(4) 1.0870(2) 0.0684(17) Uani 1 1 d . . . . .
N31 N 0.85329(15) -0.0235(3) 1.0651(2) 0.0605(14) Uani 1 1 d . . . . .
N32 N 0.83459(14) -0.0063(3) 0.98541(18) 0.0534(13) Uani 1 1 d . . . . .
N25 N 0.86720(16) 0.1138(4) 1.0083(2) 0.0701(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 35.57(10) . . ?
O7 U1 O8 70.68(15) . . ?
O7 U1 O10 143.43(15) . . ?
O7 U1 O12 80.83(14) . . ?
O7 U1 O16 146.33(15) . . ?
O8 U1 U3 36.57(11) . . ?
O8 U1 O10 73.00(15) . . ?
O8 U1 O12 151.03(15) . . ?
O8 U1 O16 142.14(15) . . ?
O2 U1 U3 102.91(16) . . ?
O2 U1 O7 92.1(2) . . ?
O2 U1 O8 96.4(2) . . ?
O2 U1 O1 175.5(2) . . ?
O2 U1 O10 87.76(19) . . ?
O2 U1 O12 89.56(18) . . ?
O2 U1 O16 90.8(2) . . ?
O1 U1 U3 81.60(15) . . ?
O1 U1 O7 91.3(2) . . ?
O1 U1 O8 87.5(2) . . ?
O1 U1 O10 91.25(18) . . ?
O1 U1 O12 88.06(18) . . ?
O1 U1 O16 84.7(2) . . ?
O10 U1 U3 109.17(11) . . ?
O10 U1 O12 135.73(14) . . ?
O10 U1 O16 70.21(15) . . ?
O12 U1 U3 114.48(10) . . ?
O12 U1 O16 65.65(15) . . ?
O16 U1 U3 166.25(13) . . ?
O9 U2 U3 37.23(12) . . ?
O9 U2 O13 156.95(17) . . ?
O9 U2 O15 73.09(16) . . ?
O9 U2 O14 124.13(16) . . ?
O9 U2 C37 98.51(18) . . ?
O7 U2 U3 35.22(10) . . ?
O7 U2 O9 72.42(16) . . ?
O7 U2 O13 84.62(15) . . ?
O7 U2 O15 144.53(15) . . ?
O7 U2 O14 163.44(14) . . ?
O7 U2 C37 170.25(17) . . ?
O13 U2 U3 119.75(11) . . ?
O13 U2 O15 129.92(15) . . ?
O13 U2 O14 78.82(15) . . ?
O13 U2 C37 104.53(17) . . ?
O4 U2 U3 90.02(16) . . ?
O4 U2 O9 88.5(3) . . ?
O4 U2 O7 93.2(2) . . ?
O4 U2 O13 90.8(2) . . ?
O4 U2 O15 93.9(2) . . ?
O4 U2 O14 87.14(19) . . ?
O4 U2 C37 90.03(19) . . ?
O3 U2 U3 94.08(18) . . ?
O3 U2 O9 94.6(3) . . ?
O3 U2 O7 90.3(2) . . ?
O3 U2 O13 87.4(2) . . ?
O3 U2 O4 175.9(3) . . ?
O3 U2 O15 84.4(2) . . ?
O3 U2 O14 88.8(2) . . ?
O3 U2 C37 86.8(2) . . ?
O15 U2 U3 110.08(10) . . ?
O15 U2 O14 51.76(14) . . ?
O15 U2 C37 25.85(16) . . ?
O14 U2 U3 161.28(10) . . ?
O14 U2 C37 25.92(15) . . ?
C37 U2 U3 135.71(13) . . ?
U1 U3 U2 69.159(17) . . ?
O18 U3 U1 109.43(12) . . ?
O18 U3 U2 175.95(16) . . ?
O18 U3 O17 75.6(2) . . ?
O6 U3 U1 99.6(2) . . ?
O6 U3 U2 92.17(18) . . ?
O6 U3 O18 91.8(2) . . ?
O6 U3 O17 83.0(3) . . ?
O6 U3 O9 91.2(3) . . ?
O6 U3 O7 94.0(2) . . ?
O6 U3 O8 88.9(3) . . ?
O17 U3 U1 174.09(17) . . ?
O17 U3 U2 105.57(17) . . ?
O9 U3 U1 105.30(12) . . ?
O9 U3 U2 36.51(12) . . ?
O9 U3 O18 144.09(18) . . ?
O9 U3 O17 69.2(2) . . ?
O7 U3 U1 35.12(10) . . ?
O7 U3 U2 34.28(10) . . ?
O7 U3 O18 144.53(16) . . ?
O7 U3 O17 139.8(2) . . ?
O7 U3 O9 70.76(16) . . ?
O7 U3 O8 71.00(15) . . ?
O8 U3 U1 37.34(10) . . ?
O8 U3 U2 105.18(10) . . ?
O8 U3 O18 74.18(16) . . ?
O8 U3 O17 148.4(2) . . ?
O8 U3 O9 141.67(16) . . ?
O5 U3 U1 83.48(18) . . ?
O5 U3 U2 91.47(17) . . ?
O5 U3 O18 84.6(2) . . ?
O5 U3 O6 175.9(3) . . ?
O5 U3 O17 94.2(3) . . ?
O5 U3 O9 90.6(3) . . ?
O5 U3 O7 90.1(2) . . ?
O5 U3 O8 92.0(2) . . ?
C55 O18 U3 124.7(5) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 108.7 . . ?
H17A O17 H17B 104.5 . . ?
U2 O9 U3 106.3(2) . . ?
U1 O7 U3 109.31(16) . . ?
U2 O7 U1 139.22(18) . . ?
U2 O7 U3 110.50(17) . . ?
U3 O8 U1 106.09(17) . . ?
C1 O10 U1 130.5(4) . . ?
C19 O12 U1 137.4(4) . . ?
C19 O13 U2 132.7(4) . . ?
C37 O15 U2 94.5(4) . . ?
C37 O14 U2 93.1(4) . . ?
U1 O16 H16A 109.8 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.2 . . ?
C45 N5 C44 119.9(7) . . ?
C45 N5 C49 120.0(7) . . ?
C49 N5 C44 119.7(7) . . ?
C82 N24 C81 122.5(6) . . ?
C82 N24 C101 111.5(6) . . ?
C101 N24 C81 125.5(6) . . ?
C90 N33 C91 121.0(5) . . ?
C90 N33 C101 112.7(5) . . ?
C91 N33 C101 122.2(5) . . ?
C92 N34 C102 112.7(5) . . ?
C92 N34 C91 121.4(5) . . ?
C91 N34 C102 124.2(5) . . ?
C80 N23 C102 111.6(5) . . ?
C80 N23 C81 121.5(6) . . ?
C81 N23 C102 125.1(6) . . ?
C80 N22 C103 112.4(5) . . ?
C80 N22 C79 122.7(5) . . ?
C79 N22 C103 123.2(5) . . ?
C92 N35 C103 111.7(5) . . ?
C92 N35 C93 120.7(5) . . ?
C93 N35 C103 123.8(5) . . ?
C95 N36 C93 121.1(5) . . ?
C94 N36 C95 112.6(5) . . ?
C94 N36 C93 122.5(5) . . ?
C85 N37 C96 121.9(6) 7_657 7_657 ?
C94 N37 C96 113.6(5) . 7_657 ?
C94 N37 C85 123.7(6) . 7_657 ?
C78 N21 C57 123.9(10) . 5_656 ?
C64 N21 C78 114.0(11) . . ?
C64 N21 C57 119.4(9) . 5_656 ?
C55 N7 C78 112.5(10) . . ?
C55 N7 C56 124.4(8) . . ?
C56 N7 C78 122.3(9) . . ?
C55 N8 C63 120.9(7) . . ?
C55 N8 C77 110.8(9) . . ?
C63 N8 C77 123.3(10) . . ?
N22 C103 N35 114.8(5) . . ?
N22 C103 H103 111.5 . . ?
N22 C103 C102 103.3(5) . . ?
N35 C103 H103 111.5 . . ?
N35 C103 C102 103.7(5) . . ?
C102 C103 H103 111.5 . . ?
C35 N4 C34 114.9(9) . . ?
C31 N3 C26 119.0(6) . . ?
C27 N3 C26 120.8(6) . . ?
C27 N3 C31 120.0(6) . . ?
C17 N2 C16 116.8(10) . . ?
N34 C102 C103 103.5(5) . . ?
N34 C102 H102 111.3 . . ?
N23 C102 N34 114.9(5) . . ?
N23 C102 C103 103.9(5) . . ?
N23 C102 H102 111.3 . . ?
C103 C102 H102 111.3 . . ?
O31 C90 N33 126.7(6) . . ?
O31 C90 N32 126.2(6) . . ?
N32 C90 N33 107.1(6) . . ?
O32 C88 N30 125.8(7) . . ?
O32 C88 N31 126.2(7) . . ?
N31 C88 N30 108.0(6) . . ?
N37 C96 H96 111.9 7_657 . ?
N37 C96 C95 102.3(5) 7_657 7_657 ?
C95 C96 H96 111.9 7_657 . ?
N29 C96 N37 114.6(5) . 7_657 ?
N29 C96 H96 111.9 . . ?
N29 C96 C95 103.3(5) . 7_657 ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C42 C41 C44 120.9(7) . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 C44 119.7(7) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 C42 120.0(7) . . ?
C38 C43 H43 120.0 . . ?
N5 C44 C41 108.1(6) . . ?
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 . . ?
C64 N38 C77 111.7(12) . . ?
C64 N38 C65 124.6(10) . . ?
C77 N38 C65 123.3(12) . . ?
C66 N20 C76 114.0(11) . . ?
C66 N20 C65 122.4(9) . . ?
C65 N20 C76 122.6(11) . . ?
C63 N9 C76 123.2(9) . . ?
C62 N9 C63 120.0(8) . . ?
C62 N9 C76 113.2(10) . . ?
C62 N10 C61 122.1(8) . . ?
C62 N10 C75 113.2(10) . . ?
C61 N10 C75 122.9(10) . . ?
C66 N19 C75 113.6(12) . . ?
C66 N19 C67 122.1(11) . . ?
C75 N19 C67 123.3(11) . . ?
C68 N18 C74 112.7(13) . . ?
C68 N18 C67 120.8(11) . . ?
C67 N18 C74 124.1(14) . . ?
C60 N11 C61 122.7(10) . . ?
C60 N11 C74 111.6(12) . . ?
C74 N11 C61 125.2(11) . . ?
C60 N12 C59 121.3(9) . . ?
C60 N12 C73 112.4(11) . . ?
C73 N12 C59 123.2(11) . . ?
C68 N17 C69 120.0(11) . . ?
C68 N17 C73 114.4(14) . . ?
C69 N17 C73 121.3(11) . . ?
C70 N16 C72 109.9(12) . . ?
C70 N16 C69 123.0(9) . . ?
C69 N16 C72 122.2(11) . . ?
C58 N13 C59 123.1(9) . . ?
C58 N13 C72 111.8(12) . . ?
C72 N13 C59 121.8(11) . . ?
C58 N14 C71 111.1(11) . . ?
C58 N14 C57 119.7(9) . . ?
C57 N14 C71 121.6(10) . . ?
C70 N15 C71 112.4(11) . . ?
C70 N15 C56 123.3(9) . 5_656 ?
C56 N15 C71 122.6(10) 5_656 . ?
O12 C19 O13 122.7(5) . . ?
O12 C19 C20 121.3(5) . . ?
O13 C19 C20 115.9(5) . . ?
C25 C20 C19 121.3(5) . . ?
C25 C20 C21 119.6(5) . . ?
C21 C20 C19 118.7(5) . . ?
N36 C95 C96 104.1(5) . 7_657 ?
N36 C95 H95 111.4 . . ?
N36 C95 N28 114.0(5) . 7_657 ?
C96 C95 H95 111.4 7_657 . ?
N28 C95 C96 104.2(5) 7_657 7_657 ?
N28 C95 H95 111.4 7_657 . ?
N5 C45 H45 119.3 . . ?
N5 C45 C46 121.5(8) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 116.9(7) . . ?
C46 C47 C50 120.4(6) . . ?
C48 C47 C50 122.6(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(8) . . ?
C49 C48 H48 120.2 . . ?
O30 C92 N34 126.6(6) . . ?
O30 C92 N35 125.1(6) . . ?
N34 C92 N35 108.2(5) . . ?
O26 C80 N23 126.3(7) . . ?
O26 C80 N22 125.1(6) . . ?
N22 C80 N23 108.6(6) . . ?
H89A C89 H89B 107.6 . . ?
N31 C89 H89A 108.7 . . ?
N31 C89 H89B 108.7 . . ?
N32 C89 H89A 108.7 . . ?
N32 C89 H89B 108.7 . . ?
N32 C89 N31 114.4(6) . . ?
N37 C85 H85A 108.7 7_657 . ?
N37 C85 H85B 108.7 7_657 . ?
N37 C85 N27 114.1(6) 7_657 . ?
H85A C85 H85B 107.6 . . ?
N27 C85 H85A 108.7 . . ?
N27 C85 H85B 108.7 . . ?
O27 C82 N24 126.1(8) . . ?
O27 C82 N25 126.1(7) . . ?
N25 C82 N24 107.6(6) . . ?
N24 C81 H81A 108.9 . . ?
N24 C81 H81B 108.9 . . ?
N23 C81 N24 113.3(5) . . ?
N23 C81 H81A 108.9 . . ?
N23 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
N33 C91 N34 114.1(5) . . ?
N33 C91 H91A 108.7 . . ?
N33 C91 H91B 108.7 . . ?
N34 C91 H91A 108.7 . . ?
N34 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C97 C98 H98 111.5 . . ?
N26 C98 H98 111.5 . . ?
N26 C98 C97 103.9(6) . . ?
N26 C98 N31 115.4(6) . . ?
N31 C98 H98 111.5 . . ?
N31 C98 C97 102.4(6) . . ?
C98 C97 H97 111.6 . . ?
N30 C97 C98 103.1(5) . . ?
N30 C97 H97 111.6 . . ?
N30 C97 N27 115.6(6) . . ?
N27 C97 C98 102.7(6) . . ?
N27 C97 H97 111.6 . . ?
O33 C86 N28 125.7(7) . . ?
O33 C86 N29 125.6(7) . . ?
N28 C86 N29 108.7(6) . . ?
O29 C94 N36 126.4(7) . . ?
O29 C94 N37 126.5(7) . . ?
N37 C94 N36 107.1(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
N5 C49 C48 121.1(7) . . ?
N5 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C51 C52 H52 118.6 . . ?
N6 C52 H52 118.6 . . ?
N6 C52 C51 122.8(8) . . ?
C52 C51 H51 120.4 . . ?
C52 C51 C50 119.2(8) . . ?
C50 C51 H51 120.4 . . ?
C51 C50 C47 119.7(7) . . ?
C54 C50 C47 122.5(7) . . ?
C54 C50 C51 117.6(7) . . ?
C50 C54 H54 120.5 . . ?
C50 C54 C53 119.0(7) . . ?
C53 C54 H54 120.5 . . ?
C54 C53 H53 118.2 . . ?
N6 C53 C54 123.7(8) . . ?
N6 C53 H53 118.2 . . ?
O10 C1 C2 115.8(6) . . ?
O11 C1 O10 124.1(7) . . ?
O11 C1 C2 120.0(7) . . ?
C7 C2 C1 121.2(6) . . ?
C7 C2 C3 117.6(6) . . ?
C3 C2 C1 121.1(6) . . ?
C2 C7 H7 118.8 . . ?
C2 C7 C6 122.4(6) . . ?
C6 C7 H7 118.8 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C99 119.7(7) . . ?
C99 C6 H6 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C99 120.9(6) . . ?
C99 C4 H4 119.5 . . ?
C6 C99 C4 118.7(6) . . ?
C6 C99 C8 120.9(7) . . ?
C4 C99 C8 120.3(7) . . ?
C99 C8 H8A 108.9 . . ?
C99 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 C99 113.4(5) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C12 C13 H13 118.9 . . ?
N1 C13 H13 118.9 . . ?
N1 C13 C12 122.2(7) . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.6(7) . . ?
C11 C12 H12 120.2 . . ?
C12 C11 C14 119.6(7) . . ?
C10 C11 C12 116.9(7) . . ?
C10 C11 C14 123.5(7) . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.5(7) . . ?
C9 C10 H10 119.3 . . ?
C10 C9 H9 119.5 . . ?
N1 C9 C10 120.9(7) . . ?
N1 C9 H9 119.5 . . ?
N2 C17 H17 118.1 . . ?
N2 C17 C18 123.8(12) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 H18 120.5 . . ?
C14 C18 C17 119.0(10) . . ?
C14 C18 H18 120.5 . . ?
C18 C14 C11 122.2(7) . . ?
C18 C14 C15 117.3(8) . . ?
C15 C14 C11 120.5(8) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(11) . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C15 124.8(11) . . ?
N2 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N35 C93 N36 114.1(5) . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N36 C93 H93A 108.7 . . ?
N36 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
O28 C84 N27 126.3(7) . . ?
O28 C84 N26 126.3(7) . . ?
N27 C84 N26 107.4(7) . . ?
N24 C101 N33 114.5(5) . . ?
N24 C101 H101 111.3 . . ?
N24 C101 C100 105.2(5) . . ?
N33 C101 H101 111.3 . . ?
N33 C101 C100 102.7(5) . . ?
C100 C101 H101 111.3 . . ?
C101 C100 H100 111.8 . . ?
N32 C100 C101 104.0(5) . . ?
N32 C100 H100 111.8 . . ?
N32 C100 N25 115.0(5) . . ?
N25 C100 C101 101.7(6) . . ?
N25 C100 H100 111.8 . . ?
C52 N6 C53 117.6(7) . . ?
N22 C79 H79A 108.9 . . ?
N22 C79 H79B 108.9 . . ?
N22 C79 N28 113.3(5) . 7_657 ?
H79A C79 H79B 107.7 . . ?
N28 C79 H79A 108.9 7_657 . ?
N28 C79 H79B 108.9 7_657 . ?
H87A C87 H87B 107.6 . . ?
N29 C87 H87A 108.6 . . ?
N29 C87 H87B 108.6 . . ?
N29 C87 N30 114.6(6) . . ?
N30 C87 H87A 108.6 . . ?
N30 C87 H87B 108.6 . . ?
O18 C55 N7 123.0(11) . . ?
O18 C55 N8 127.3(10) . . ?
N8 C55 N7 109.6(7) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 C26 118.9(6) . . ?
C22 C23 C26 120.7(7) . . ?
H83A C83 H83B 107.6 . . ?
N26 C83 H83A 108.7 . . ?
N26 C83 H83B 108.7 . . ?
N25 C83 H83A 108.7 . . ?
N25 C83 H83B 108.7 . . ?
N25 C83 N26 114.4(6) . . ?
O22 C70 N16 125.4(13) . . ?
O22 C70 N15 126.0(14) . . ?
N15 C70 N16 108.6(9) . . ?
N8 C63 N9 113.3(8) . . ?
N8 C63 H63A 108.9 . . ?
N8 C63 H63B 108.9 . . ?
N9 C63 H63A 108.9 . . ?
N9 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
O21 C58 N13 126.7(13) . . ?
O21 C58 N14 124.8(13) . . ?
N13 C58 N14 108.5(9) . . ?
O20 C60 N11 127.1(13) . . ?
O20 C60 N12 124.8(12) . . ?
N11 C60 N12 108.1(10) . . ?
N21 C78 N7 114.7(9) . . ?
N21 C78 H78 112.1 . . ?
N21 C78 C77 102.4(9) . . ?
N7 C78 H78 112.1 . . ?
N7 C78 C77 102.7(8) . . ?
C77 C78 H78 112.1 . . ?
N21 C64 N38 106.8(10) . . ?
O25 C64 N21 128.9(14) . . ?
O25 C64 N38 124.3(14) . . ?
O19 C62 N9 126.5(12) . . ?
O19 C62 N10 126.6(10) . . ?
N10 C62 N9 106.8(9) . . ?
N14 C71 N15 114.0(9) . . ?
N14 C71 H71 112.0 . . ?
N14 C71 C72 102.7(9) . . ?
N15 C71 H71 112.0 . . ?
N15 C71 C72 103.6(10) . . ?
C72 C71 H71 112.0 . . ?
N12 C59 N13 114.1(8) . . ?
N12 C59 H59A 108.7 . . ?
N12 C59 H59B 108.7 . . ?
N13 C59 H59A 108.7 . . ?
N13 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
N20 C76 N9 115.2(10) . . ?
N20 C76 H76 111.8 . . ?
N20 C76 C75 103.5(10) . . ?
N9 C76 H76 111.8 . . ?
N9 C76 C75 102.0(9) . . ?
C75 C76 H76 111.8 . . ?
N8 C77 C78 102.8(9) . . ?
N8 C77 H77 112.3 . . ?
N38 C77 N8 112.2(8) . . ?
N38 C77 C78 104.1(10) . . ?
N38 C77 H77 112.3 . . ?
C78 C77 H77 112.3 . . ?
O23 C68 N18 127.4(15) . . ?
O23 C68 N17 126.3(17) . . ?
N17 C68 N18 106.3(11) . . ?
N7 C56 H56A 108.5 . . ?
N7 C56 H56B 108.5 . . ?
N15 C56 N7 115.1(8) 5_656 . ?
N15 C56 H56A 108.5 5_656 . ?
N15 C56 H56B 108.5 5_656 . ?
H56A C56 H56B 107.5 . . ?
N16 C72 C71 104.7(10) . . ?
N16 C72 H72 111.1 . . ?
N13 C72 N16 114.1(9) . . ?
N13 C72 C71 104.4(11) . . ?
N13 C72 H72 111.1 . . ?
C71 C72 H72 111.1 . . ?
O24 C66 N20 126.9(11) . . ?
O24 C66 N19 126.4(12) . . ?
N20 C66 N19 106.7(11) . . ?
N21 C57 H57A 108.9 5_656 . ?
N21 C57 H57B 108.9 5_656 . ?
N14 C57 N21 113.1(7) . 5_656 ?
N14 C57 H57A 108.9 . . ?
N14 C57 H57B 108.9 . . ?
H57A C57 H57B 107.8 . . ?
N17 C69 N16 116.7(10) . . ?
N17 C69 H69A 108.1 . . ?
N17 C69 H69B 108.1 . . ?
N16 C69 H69A 108.1 . . ?
N16 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
N38 C65 H65A 108.7 . . ?
N38 C65 H65B 108.7 . . ?
N20 C65 N38 114.1(9) . . ?
N20 C65 H65A 108.7 . . ?
N20 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
N10 C61 N11 115.0(9) . . ?
N10 C61 H61A 108.5 . . ?
N10 C61 H61B 108.5 . . ?
N11 C61 H61A 108.5 . . ?
N11 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
N10 C75 N19 115.8(11) . . ?
N10 C75 C76 104.4(10) . . ?
N10 C75 H75 111.4 . . ?
N19 C75 C76 101.9(9) . . ?
N19 C75 H75 111.4 . . ?
C76 C75 H75 111.4 . . ?
N18 C74 H74 111.0 . . ?
N18 C74 C73 104.3(12) . . ?
N11 C74 N18 115.4(9) . . ?
N11 C74 H74 111.0 . . ?
N11 C74 C73 103.6(10) . . ?
C73 C74 H74 111.0 . . ?
N12 C73 N17 114.7(11) . . ?
N12 C73 C74 104.1(11) . . ?
N12 C73 H73 111.8 . . ?
N17 C73 C74 102.0(10) . . ?
N17 C73 H73 111.8 . . ?
C74 C73 H73 111.8 . . ?
N19 C67 H67A 108.5 . . ?
N19 C67 H67B 108.5 . . ?
N18 C67 N19 114.9(10) . . ?
N18 C67 H67A 108.5 . . ?
N18 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N3 C26 C23 113.4(5) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N3 C31 H31 119.3 . . ?
N3 C31 C30 121.5(6) . . ?
C30 C31 H31 119.3 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C29 C30 H30 120.0 . . ?
C30 C29 C28 117.6(6) . . ?
C30 C29 C32 122.2(6) . . ?
C28 C29 C32 120.1(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
N3 C27 C28 120.8(6) . . ?
N3 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
N4 C35 H35 117.4 . . ?
N4 C35 C36 125.2(9) . . ?
C36 C35 H35 117.4 . . ?
C35 C36 H36 120.8 . . ?
C32 C36 C35 118.4(9) . . ?
C32 C36 H36 120.8 . . ?
C36 C32 C29 120.0(7) . . ?
C33 C32 C29 122.0(7) . . ?
C33 C32 C36 117.8(7) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(9) . . ?
C34 C33 H33 120.8 . . ?
N4 C34 C33 125.3(10) . . ?
N4 C34 H34 117.4 . . ?
C33 C34 H34 117.4 . . ?
O15 C37 U2 59.7(3) . . ?
O15 C37 O14 120.6(6) . . ?
O15 C37 C38 118.3(6) . . ?
O14 C37 U2 61.0(3) . . ?
O14 C37 C38 121.1(5) . . ?
C38 C37 U2 176.4(5) . . ?
C43 C38 C37 120.4(6) . . ?
C43 C38 C39 119.5(6) . . ?
C39 C38 C37 120.0(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(7) . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 120.7(7) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C13 N1 C8 121.4(6) . . ?
C9 N1 C8 119.5(6) . . ?
C9 N1 C13 119.0(6) . . ?
C86 N28 C95 111.9(5) . 7_657 ?
C86 N28 C79 121.0(5) . 7_657 ?
C79 N28 C95 121.3(5) 7_657 7_657 ?
C86 N29 C96 111.5(5) . . ?
C86 N29 C87 121.4(6) . . ?
C87 N29 C96 121.7(6) . . ?
C88 N30 C97 112.9(6) . . ?
C88 N30 C87 122.6(6) . . ?
C87 N30 C97 123.7(6) . . ?
C97 N27 C85 124.2(6) . . ?
C84 N27 C85 121.0(6) . . ?
C84 N27 C97 112.9(6) . . ?
C98 N26 C83 123.3(7) . . ?
C84 N26 C98 112.8(6) . . ?
C84 N26 C83 120.8(7) . . ?
C88 N31 C89 122.4(6) . . ?
C88 N31 C98 113.4(6) . . ?
C98 N31 C89 123.2(6) . . ?
C90 N32 C89 122.4(6) . . ?
C90 N32 C100 113.0(5) . . ?
C89 N32 C100 123.8(6) . . ?
C82 N25 C100 113.6(6) . . ?
C82 N25 C83 121.3(7) . . ?
C83 N25 C100 122.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7075(9) . ?
U1 O7 2.260(4) . ?
U1 O8 2.341(4) . ?
U1 O2 1.771(5) . ?
U1 O1 1.773(4) . ?
U1 O10 2.373(4) . ?
U1 O12 2.463(4) . ?
U1 O16 2.518(4) . ?
U2 U3 3.7116(7) . ?
U2 O9 2.300(5) . ?
U2 O7 2.232(4) . ?
U2 O13 2.357(4) . ?
U2 O4 1.770(5) . ?
U2 O3 1.759(5) . ?
U2 O15 2.494(5) . ?
U2 O14 2.523(4) . ?
U2 C37 2.881(6) . ?
U3 O18 2.490(5) . ?
U3 O6 1.800(7) . ?
U3 O17 2.797(8) . ?
U3 O9 2.339(5) . ?
U3 O7 2.285(4) . ?
U3 O8 2.299(5) . ?
U3 O5 1.793(7) . ?
O22 C70 1.222(11) . ?
O18 C55 1.254(9) . ?
O19 C62 1.202(10) . ?
O20 C60 1.218(12) . ?
O21 C58 1.227(11) . ?
O32 C88 1.219(8) . ?
O31 C90 1.222(8) . ?
O30 C92 1.221(7) . ?
O29 C94 1.214(8) . ?
O33 C86 1.215(8) . ?
O28 C84 1.218(9) . ?
O27 C82 1.206(8) . ?
O26 C80 1.227(8) . ?
O17 H17A 0.8502 . ?
O17 H17B 0.8499 . ?
O10 C1 1.281(8) . ?
O11 C1 1.232(8) . ?
O12 C19 1.238(6) . ?
O13 C19 1.290(7) . ?
O15 C37 1.260(7) . ?
O14 C37 1.261(7) . ?
O16 H16A 0.8565 . ?
O16 H16B 0.8567 . ?
O23 C68 1.223(13) . ?
N5 C44 1.498(9) . ?
N5 C45 1.332(9) . ?
N5 C49 1.339(10) . ?
N24 C82 1.379(9) . ?
N24 C81 1.452(9) . ?
N24 C101 1.445(8) . ?
N33 C90 1.374(8) . ?
N33 C91 1.439(8) . ?
N33 C101 1.458(8) . ?
N34 C102 1.458(8) . ?
N34 C92 1.354(8) . ?
N34 C91 1.443(8) . ?
N23 C102 1.446(8) . ?
N23 C80 1.368(8) . ?
N23 C81 1.442(8) . ?
N22 C103 1.447(8) . ?
N22 C80 1.354(8) . ?
N22 C79 1.441(8) . ?
N35 C103 1.459(8) . ?
N35 C92 1.380(8) . ?
N35 C93 1.442(8) . ?
N36 C95 1.439(8) . ?
N36 C94 1.373(8) . ?
N36 C93 1.452(8) . ?
N37 C96 1.455(8) 7_657 ?
N37 C85 1.436(8) 7_657 ?
N37 C94 1.358(9) . ?
N21 C78 1.428(12) . ?
N21 C64 1.365(15) . ?
N21 C57 1.445(16) 5_656 ?
N7 C55 1.344(12) . ?
N7 C78 1.441(11) . ?
N7 C56 1.439(15) . ?
N8 C55 1.331(13) . ?
N8 C63 1.444(14) . ?
N8 C77 1.470(10) . ?
C103 H103 0.9800 . ?
C103 C102 1.529(9) . ?
N4 C35 1.303(13) . ?
N4 C34 1.306(13) . ?
N3 C26 1.479(8) . ?
N3 C31 1.348(9) . ?
N3 C27 1.343(8) . ?
N2 C17 1.310(15) . ?
N2 C16 1.314(15) . ?
C102 H102 0.9800 . ?
O24 C66 1.234(13) . ?
O25 C64 1.188(12) . ?
C90 N32 1.371(8) . ?
C88 N30 1.361(9) . ?
C88 N31 1.355(9) . ?
C96 H96 0.9800 . ?
C96 C95 1.536(9) 7_657 ?
C96 N29 1.454(8) . ?
C25 H25 0.9300 . ?
C25 C20 1.383(8) . ?
C25 C24 1.388(8) . ?
C41 C42 1.371(10) . ?
C41 C44 1.509(9) . ?
C41 C40 1.365(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(9) . ?
C43 H43 0.9300 . ?
C43 C38 1.373(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
N38 C64 1.371(16) . ?
N38 C77 1.438(12) . ?
N38 C65 1.453(16) . ?
N20 C76 1.441(13) . ?
N20 C66 1.341(14) . ?
N20 C65 1.422(14) . ?
N9 C63 1.450(14) . ?
N9 C62 1.380(11) . ?
N9 C76 1.459(12) . ?
N10 C62 1.359(13) . ?
N10 C61 1.436(14) . ?
N10 C75 1.442(12) . ?
N19 C66 1.367(13) . ?
N19 C75 1.454(15) . ?
N19 C67 1.467(17) . ?
N18 C68 1.383(18) . ?
N18 C74 1.451(13) . ?
N18 C67 1.415(17) . ?
N11 C60 1.360(14) . ?
N11 C61 1.438(15) . ?
N11 C74 1.435(14) . ?
N12 C60 1.378(14) . ?
N12 C59 1.426(15) . ?
N12 C73 1.401(14) . ?
N17 C68 1.365(16) . ?
N17 C69 1.438(18) . ?
N17 C73 1.459(14) . ?
N16 C70 1.378(16) . ?
N16 C72 1.478(12) . ?
N16 C69 1.457(17) . ?
N13 C58 1.332(15) . ?
N13 C59 1.470(15) . ?
N13 C72 1.434(13) . ?
N14 C58 1.371(14) . ?
N14 C71 1.436(12) . ?
N14 C57 1.417(15) . ?
N15 C70 1.373(15) . ?
N15 C71 1.450(11) . ?
N15 C56 1.436(15) 5_656 ?
C19 C20 1.471(8) . ?
C20 C21 1.386(8) . ?
C95 H95 0.9800 . ?
C95 N28 1.446(8) 7_657 ?
C45 H45 0.9300 . ?
C45 C46 1.352(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(10) . ?
C47 C48 1.409(10) . ?
C47 C50 1.476(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(11) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 N31 1.461(9) . ?
C89 N32 1.435(9) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 N27 1.454(9) . ?
C82 N25 1.366(10) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C98 H98 0.9800 . ?
C98 C97 1.555(10) . ?
C98 N26 1.431(10) . ?
C98 N31 1.447(9) . ?
C97 H97 0.9800 . ?
C97 N30 1.444(8) . ?
C97 N27 1.450(9) . ?
C86 N28 1.364(8) . ?
C86 N29 1.379(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.375(9) . ?
C49 H49 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.376(11) . ?
C52 N6 1.318(10) . ?
C51 H51 0.9300 . ?
C51 C50 1.385(10) . ?
C50 C54 1.366(10) . ?
C54 H54 0.9300 . ?
C54 C53 1.375(11) . ?
C53 H53 0.9300 . ?
C53 N6 1.318(11) . ?
C1 C2 1.494(9) . ?
C2 C7 1.360(9) . ?
C2 C3 1.409(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(9) . ?
C6 H6 0.9300 . ?
C6 C99 1.383(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(9) . ?
C4 H4 0.9300 . ?
C4 C99 1.387(10) . ?
C99 C8 1.516(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N1 1.495(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.359(9) . ?
C13 N1 1.338(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.398(9) . ?
C11 C10 1.363(11) . ?
C11 C14 1.493(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.364(11) . ?
C9 H9 0.9300 . ?
C9 N1 1.337(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(12) . ?
C18 H18 0.9300 . ?
C18 C14 1.367(12) . ?
C14 C15 1.401(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(14) . ?
C16 H16 0.9300 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C84 N27 1.376(9) . ?
C84 N26 1.380(9) . ?
C101 H101 0.9800 . ?
C101 C100 1.535(9) . ?
C100 H100 0.9800 . ?
C100 N32 1.440(9) . ?
C100 N25 1.461(9) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 N28 1.445(8) 7_657 ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 N29 1.440(8) . ?
C87 N30 1.440(9) . ?
C23 C22 1.382(9) . ?
C23 C26 1.524(8) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 N26 1.431(9) . ?
C83 N25 1.429(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C78 H78 0.9800 . ?
C78 C77 1.532(16) . ?
C71 H71 0.9800 . ?
C71 C72 1.511(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C76 H76 0.9800 . ?
C76 C75 1.536(17) . ?
C77 H77 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C72 H72 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C75 H75 0.9800 . ?
C74 H74 0.9800 . ?
C74 C73 1.536(19) . ?
C73 H73 0.9800 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.395(9) . ?
C21 H21 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.350(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(9) . ?
C29 C28 1.400(9) . ?
C29 C32 1.494(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.360(9) . ?
C27 H27 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.399(12) . ?
C36 H36 0.9300 . ?
C36 C32 1.371(10) . ?
C32 C33 1.353(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(12) . ?
C34 H34 0.9300 . ?
C37 C38 1.495(9) . ?
C38 C39 1.393(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(11) . ?
C40 H40 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 1.1(12) . . . . ?
U1 O10 C1 C2 -176.6(4) . . . . ?
U1 O12 C19 O13 31.9(10) . . . . ?
U1 O12 C19 C20 -152.2(4) . . . . ?
U2 O13 C19 O12 31.0(8) . . . . ?
U2 O13 C19 C20 -145.1(4) . . . . ?
U2 O15 C37 O14 -2.3(6) . . . . ?
U2 O15 C37 C38 176.6(5) . . . . ?
U2 O14 C37 O15 2.3(6) . . . . ?
U2 O14 C37 C38 -176.6(5) . . . . ?
U3 O18 C55 N7 94.3(9) . . . . ?
U3 O18 C55 N8 -88.6(10) . . . . ?
O32 C88 N30 C97 175.5(7) . . . . ?
O32 C88 N30 C87 5.5(11) . . . . ?
O32 C88 N31 C89 -9.3(12) . . . . ?
O32 C88 N31 C98 -178.5(7) . . . . ?
O31 C90 N32 C89 7.8(10) . . . . ?
O31 C90 N32 C100 177.5(6) . . . . ?
O33 C86 N28 C95 175.7(7) . . . 7_657 ?
O33 C86 N28 C79 22.2(10) . . . 7_657 ?
O33 C86 N29 C96 -173.3(7) . . . . ?
O33 C86 N29 C87 -18.9(11) . . . . ?
O28 C84 N27 C85 -12.3(12) . . . . ?
O28 C84 N27 C97 -177.3(7) . . . . ?
O28 C84 N26 C98 174.4(8) . . . . ?
O28 C84 N26 C83 13.7(13) . . . . ?
O27 C82 N25 C100 -175.5(7) . . . . ?
O27 C82 N25 C83 -13.4(11) . . . . ?
O10 C1 C2 C7 -1.9(10) . . . . ?
O10 C1 C2 C3 175.1(6) . . . . ?
O11 C1 C2 C7 -179.7(8) . . . . ?
O11 C1 C2 C3 -2.7(12) . . . . ?
O12 C19 C20 C25 -158.0(6) . . . . ?
O12 C19 C20 C21 29.9(9) . . . . ?
O13 C19 C20 C25 18.2(8) . . . . ?
O13 C19 C20 C21 -153.9(6) . . . . ?
O15 C37 C38 C43 -175.0(6) . . . . ?
O15 C37 C38 C39 2.4(9) . . . . ?
O14 C37 C38 C43 3.9(9) . . . . ?
O14 C37 C38 C39 -178.8(7) . . . . ?
N5 C45 C46 C47 0.2(11) . . . . ?
N24 C82 N25 C100 0.4(8) . . . . ?
N24 C82 N25 C83 162.5(6) . . . . ?
N24 C101 C100 N32 125.6(5) . . . . ?
N24 C101 C100 N25 5.8(6) . . . . ?
N33 C90 N32 C89 -171.9(5) . . . . ?
N33 C90 N32 C100 -2.2(7) . . . . ?
N33 C101 C100 N32 5.5(6) . . . . ?
N33 C101 C100 N25 -114.3(5) . . . . ?
N22 C103 C102 N34 120.2(5) . . . . ?
N22 C103 C102 N23 -0.2(6) . . . . ?
N35 C103 C102 N34 0.0(6) . . . . ?
N35 C103 C102 N23 -120.3(5) . . . . ?
N37 C96 N29 C86 -116.3(6) 7_657 . . . ?
N37 C96 N29 C87 89.4(7) 7_657 . . . ?
N37 C85 N27 C97 -87.6(9) 7_657 . . . ?
N37 C85 N27 C84 109.2(8) 7_657 . . . ?
N21 C78 C77 N8 110.1(7) . . . . ?
N21 C78 C77 N38 -7.1(9) . . . . ?
N7 C78 C77 N8 -9.1(9) . . . . ?
N7 C78 C77 N38 -126.3(7) . . . . ?
C103 N22 C80 O26 173.1(6) . . . . ?
C103 N22 C80 N23 -4.7(7) . . . . ?
C103 N22 C79 N28 76.6(8) . . . 7_657 ?
C103 N35 C92 O30 -175.3(6) . . . . ?
C103 N35 C92 N34 2.8(7) . . . . ?
C103 N35 C93 N36 -84.3(7) . . . . ?
N4 C35 C36 C32 0.4(16) . . . . ?
N3 C31 C30 C29 1.4(12) . . . . ?
N2 C17 C18 C14 0.6(15) . . . . ?
C102 N34 C92 O30 175.3(6) . . . . ?
C102 N34 C92 N35 -2.8(7) . . . . ?
C102 N34 C91 N33 84.0(8) . . . . ?
C102 N23 C80 O26 -173.2(6) . . . . ?
C102 N23 C80 N22 4.5(7) . . . . ?
C102 N23 C81 N24 -81.3(8) . . . . ?
C90 N33 C91 N34 120.2(6) . . . . ?
C90 N33 C101 N24 -120.8(6) . . . . ?
C90 N33 C101 C100 -7.3(6) . . . . ?
C96 N37 C94 O29 -177.9(7) 7_657 . . . ?
C96 N37 C94 N36 3.0(8) 7_657 . . . ?
C25 C20 C21 C22 -0.3(10) . . . . ?
C25 C24 C23 C22 1.0(10) . . . . ?
C25 C24 C23 C26 174.5(6) . . . . ?
C41 C42 C43 C38 -0.6(12) . . . . ?
C42 C41 C44 N5 -104.6(8) . . . . ?
C42 C41 C40 C39 2.0(14) . . . . ?
C42 C43 C38 C37 179.7(7) . . . . ?
C42 C43 C38 C39 2.3(11) . . . . ?
C43 C38 C39 C40 -1.8(12) . . . . ?
C44 N5 C45 C46 171.7(7) . . . . ?
C44 N5 C49 C48 -172.6(6) . . . . ?
C44 C41 C42 C43 176.0(7) . . . . ?
C44 C41 C40 C39 -175.5(8) . . . . ?
N20 C76 C75 N10 122.4(9) . . . . ?
N20 C76 C75 N19 1.5(11) . . . . ?
N9 C76 C75 N10 2.5(11) . . . . ?
N9 C76 C75 N19 -118.4(9) . . . . ?
N18 C74 C73 N12 120.6(9) . . . . ?
N18 C74 C73 N17 1.0(11) . . . . ?
N11 C74 C73 N12 -0.6(10) . . . . ?
N11 C74 C73 N17 -120.2(9) . . . . ?
N14 C71 C72 N16 111.9(8) . . . . ?
N14 C71 C72 N13 -8.3(9) . . . . ?
N15 C71 C72 N16 -7.0(10) . . . . ?
N15 C71 C72 N13 -127.2(7) . . . . ?
C19 C20 C21 C22 172.0(6) . . . . ?
C20 C25 C24 C23 0.7(9) . . . . ?
C95 N36 C94 O29 175.7(7) . . . . ?
C95 N36 C94 N37 -5.1(8) . . . . ?
C95 N36 C93 N35 76.5(8) . . . . ?
C95 C96 N29 C86 -5.8(7) 7_657 . . . ?
C95 C96 N29 C87 -160.2(5) 7_657 . . . ?
C45 N5 C44 C41 -90.9(8) . . . . ?
C45 N5 C49 C48 1.5(10) . . . . ?
C45 C46 C47 C48 2.5(10) . . . . ?
C45 C46 C47 C50 180.0(7) . . . . ?
C46 C47 C48 C49 -3.2(10) . . . . ?
C46 C47 C50 C51 48.2(10) . . . . ?
C46 C47 C50 C54 -127.0(8) . . . . ?
C47 C48 C49 N5 1.3(11) . . . . ?
C47 C50 C54 C53 173.1(8) . . . . ?
C48 C47 C50 C51 -134.5(8) . . . . ?
C48 C47 C50 C54 50.3(10) . . . . ?
C92 N34 C102 N23 114.3(6) . . . . ?
C92 N34 C102 C103 1.7(7) . . . . ?
C92 N34 C91 N33 -111.6(7) . . . . ?
C92 N35 C103 N22 -113.7(6) . . . . ?
C92 N35 C103 C102 -1.7(7) . . . . ?
C92 N35 C93 N36 119.3(6) . . . . ?
C80 N23 C102 N34 -115.0(6) . . . . ?
C80 N23 C102 C103 -2.6(7) . . . . ?
C80 N23 C81 N24 115.6(7) . . . . ?
C80 N22 C103 N35 115.2(6) . . . . ?
C80 N22 C103 C102 2.9(7) . . . . ?
C80 N22 C79 N28 -119.5(6) . . . 7_657 ?
C85 N37 C94 O29 -8.2(12) 7_657 . . . ?
C85 N37 C94 N36 172.7(6) 7_657 . . . ?
C82 N24 C81 N23 -107.0(7) . . . . ?
C82 N24 C101 N33 105.8(6) . . . . ?
C82 N24 C101 C100 -6.2(7) . . . . ?
C81 N24 C82 O27 7.5(11) . . . . ?
C81 N24 C82 N25 -168.3(6) . . . . ?
C81 N24 C101 N33 -82.3(7) . . . . ?
C81 N24 C101 C100 165.7(6) . . . . ?
C81 N23 C102 N34 80.5(8) . . . . ?
C81 N23 C102 C103 -167.1(6) . . . . ?
C81 N23 C80 O26 -8.1(11) . . . . ?
C81 N23 C80 N22 169.7(6) . . . . ?
C91 N33 C90 O31 -15.9(10) . . . . ?
C91 N33 C90 N32 163.8(5) . . . . ?
C91 N33 C101 N24 81.8(7) . . . . ?
C91 N33 C101 C100 -164.7(5) . . . . ?
C91 N34 C102 N23 -80.2(7) . . . . ?
C91 N34 C102 C103 167.2(5) . . . . ?
C91 N34 C92 O30 9.3(10) . . . . ?
C91 N34 C92 N35 -168.8(5) . . . . ?
C98 C97 N30 C88 4.4(8) . . . . ?
C98 C97 N30 C87 174.2(6) . . . . ?
C98 C97 N27 C85 -163.3(6) . . . . ?
C98 C97 N27 C84 1.1(7) . . . . ?
C97 C98 N26 C84 5.8(8) . . . . ?
C97 C98 N26 C83 165.9(6) . . . . ?
C97 C98 N31 C88 2.7(8) . . . . ?
C97 C98 N31 C89 -166.4(6) . . . . ?
C94 N36 C95 C96 5.1(7) . . . 7_657 ?
C94 N36 C95 N28 118.0(6) . . . 7_657 ?
C94 N36 C93 N35 -127.2(7) . . . . ?
C24 C25 C20 C19 -173.1(6) . . . . ?
C24 C25 C20 C21 -1.0(9) . . . . ?
C24 C23 C22 C21 -2.2(10) . . . . ?
C24 C23 C26 N3 84.8(8) . . . . ?
C49 N5 C44 C41 83.1(9) . . . . ?
C49 N5 C45 C46 -2.3(11) . . . . ?
C52 C51 C50 C47 -175.5(7) . . . . ?
C52 C51 C50 C54 -0.1(12) . . . . ?
C51 C52 N6 C53 -1.1(13) . . . . ?
C51 C50 C54 C53 -2.2(12) . . . . ?
C50 C47 C48 C49 179.4(6) . . . . ?
C50 C54 C53 N6 3.2(14) . . . . ?
C54 C53 N6 C52 -1.5(14) . . . . ?
C1 C2 C7 C6 177.2(7) . . . . ?
C1 C2 C3 C4 -177.4(7) . . . . ?
C2 C7 C6 C99 0.3(11) . . . . ?
C2 C3 C4 C99 0.0(11) . . . . ?
C7 C2 C3 C4 -0.3(11) . . . . ?
C7 C6 C99 C4 -0.5(10) . . . . ?
C7 C6 C99 C8 -177.8(6) . . . . ?
C6 C99 C8 N1 -83.1(9) . . . . ?
C3 C2 C7 C6 0.1(11) . . . . ?
C3 C4 C99 C6 0.4(10) . . . . ?
C3 C4 C99 C8 177.7(6) . . . . ?
C4 C99 C8 N1 99.6(8) . . . . ?
C99 C8 N1 C13 55.8(10) . . . . ?
C99 C8 N1 C9 -128.9(8) . . . . ?
C13 C12 C11 C10 2.0(10) . . . . ?
C13 C12 C11 C14 -175.3(6) . . . . ?
C12 C13 N1 C8 174.3(7) . . . . ?
C12 C13 N1 C9 -1.1(11) . . . . ?
C12 C11 C10 C9 -2.6(12) . . . . ?
C12 C11 C14 C18 -22.1(10) . . . . ?
C12 C11 C14 C15 156.3(7) . . . . ?
C11 C10 C9 N1 1.3(13) . . . . ?
C11 C14 C15 C16 -175.7(7) . . . . ?
C10 C11 C14 C18 160.8(8) . . . . ?
C10 C11 C14 C15 -20.8(11) . . . . ?
C10 C9 N1 C8 -174.9(8) . . . . ?
C10 C9 N1 C13 0.6(12) . . . . ?
C17 N2 C16 C15 -1.5(17) . . . . ?
C17 C18 C14 C11 175.7(7) . . . . ?
C17 C18 C14 C15 -2.7(12) . . . . ?
C18 C14 C15 C16 2.8(12) . . . . ?
C14 C11 C10 C9 174.6(7) . . . . ?
C14 C15 C16 N2 -0.7(15) . . . . ?
C16 N2 C17 C18 1.6(16) . . . . ?
C93 N35 C103 N22 88.1(7) . . . . ?
C93 N35 C103 C102 -160.0(5) . . . . ?
C93 N35 C92 O30 -16.2(10) . . . . ?
C93 N35 C92 N34 161.8(5) . . . . ?
C93 N36 C95 C96 163.5(5) . . . 7_657 ?
C93 N36 C95 N28 -83.6(7) . . . 7_657 ?
C93 N36 C94 O29 17.6(11) . . . . ?
C93 N36 C94 N37 -163.3(6) . . . . ?
C101 N24 C82 O27 179.7(7) . . . . ?
C101 N24 C82 N25 3.8(7) . . . . ?
C101 N24 C81 N23 82.0(8) . . . . ?
C101 N33 C90 O31 -173.5(6) . . . . ?
C101 N33 C90 N32 6.2(7) . . . . ?
C101 N33 C91 N34 -84.3(7) . . . . ?
C101 C100 N32 C90 -2.3(7) . . . . ?
C101 C100 N32 C89 167.3(5) . . . . ?
C101 C100 N25 C82 -4.0(7) . . . . ?
C101 C100 N25 C83 -165.9(6) . . . . ?
N6 C52 C51 C50 1.9(14) . . . . ?
C79 N22 C103 N35 -79.4(7) . . . . ?
C79 N22 C103 C102 168.3(5) . . . . ?
C79 N22 C80 O26 7.6(10) . . . . ?
C79 N22 C80 N23 -170.2(6) . . . . ?
C55 N7 C78 N21 -107.2(12) . . . . ?
C55 N7 C78 C77 3.0(10) . . . . ?
C55 N7 C56 N15 111.5(10) . . . 5_656 ?
C55 N8 C63 N9 -125.7(9) . . . . ?
C55 N8 C77 N38 124.4(11) . . . . ?
C55 N8 C77 C78 13.1(10) . . . . ?
C23 C22 C21 C20 1.9(11) . . . . ?
C70 N16 C72 N13 123.1(13) . . . . ?
C70 N16 C72 C71 9.5(11) . . . . ?
C70 N16 C69 N17 -130.9(11) . . . . ?
C70 N15 C71 N14 -108.3(12) . . . . ?
C70 N15 C71 C72 2.5(11) . . . . ?
C63 N8 C55 O18 14.8(13) . . . . ?
C63 N8 C55 N7 -167.7(8) . . . . ?
C63 N8 C77 N38 -80.5(13) . . . . ?
C63 N8 C77 C78 168.2(9) . . . . ?
C63 N9 C62 O19 -12.2(14) . . . . ?
C63 N9 C62 N10 165.3(9) . . . . ?
C63 N9 C76 N20 84.8(13) . . . . ?
C63 N9 C76 C75 -163.8(9) . . . . ?
C58 N13 C59 N12 118.9(10) . . . . ?
C58 N13 C72 N16 -112.1(13) . . . . ?
C58 N13 C72 C71 1.6(10) . . . . ?
C58 N14 C71 N15 124.0(11) . . . . ?
C58 N14 C71 C72 12.6(10) . . . . ?
C58 N14 C57 N21 -130.9(9) . . . 5_656 ?
C60 N11 C61 N10 109.3(11) . . . . ?
C60 N11 C74 N18 -115.1(13) . . . . ?
C60 N11 C74 C73 -1.8(10) . . . . ?
C60 N12 C59 N13 -121.0(10) . . . . ?
C60 N12 C73 N17 113.4(13) . . . . ?
C60 N12 C73 C74 2.8(11) . . . . ?
C78 N21 C64 O25 -177.8(9) . . . . ?
C78 N21 C64 N38 4.1(11) . . . . ?
C78 N7 C55 O18 -177.1(7) . . . . ?
C78 N7 C55 N8 5.3(10) . . . . ?
C78 N7 C56 N15 -79.0(12) . . . 5_656 ?
C64 N21 C78 N7 112.5(12) . . . . ?
C64 N21 C78 C77 2.1(10) . . . . ?
C64 N38 C77 N8 -100.2(11) . . . . ?
C64 N38 C77 C78 10.3(10) . . . . ?
C64 N38 C65 N20 98.5(12) . . . . ?
C62 N9 C63 N8 117.2(9) . . . . ?
C62 N9 C76 N20 -116.6(11) . . . . ?
C62 N9 C76 C75 -5.2(11) . . . . ?
C62 N10 C61 N11 -108.3(12) . . . . ?
C62 N10 C75 N19 112.0(12) . . . . ?
C62 N10 C75 C76 0.9(12) . . . . ?
C71 N14 C58 O21 171.1(8) . . . . ?
C71 N14 C58 N13 -12.3(10) . . . . ?
C71 N14 C57 N21 82.1(12) . . . 5_656 ?
C71 N15 C70 O22 -176.7(9) . . . . ?
C71 N15 C70 N16 3.4(11) . . . . ?
C59 N12 C60 O20 14.7(15) . . . . ?
C59 N12 C60 N11 -164.6(9) . . . . ?
C59 N12 C73 N17 -86.4(14) . . . . ?
C59 N12 C73 C74 163.0(10) . . . . ?
C59 N13 C58 O21 -17.6(14) . . . . ?
C59 N13 C58 N14 165.9(8) . . . . ?
C59 N13 C72 N16 88.1(13) . . . . ?
C59 N13 C72 C71 -158.3(8) . . . . ?
C76 N20 C66 O24 173.4(12) . . . . ?
C76 N20 C66 N19 -4.5(14) . . . . ?
C76 N20 C65 N38 80.6(15) . . . . ?
C76 N9 C63 N8 -85.6(11) . . . . ?
C76 N9 C62 O19 -171.5(9) . . . . ?
C76 N9 C62 N10 6.0(11) . . . . ?
C77 N8 C55 O18 170.7(8) . . . . ?
C77 N8 C55 N7 -11.8(10) . . . . ?
C77 N8 C63 N9 81.5(10) . . . . ?
C77 N38 C64 N21 -9.2(10) . . . . ?
C77 N38 C64 O25 172.6(9) . . . . ?
C77 N38 C65 N20 -89.2(13) . . . . ?
C68 N18 C74 N11 115.6(14) . . . . ?
C68 N18 C74 C73 2.7(12) . . . . ?
C68 N18 C67 N19 -110.3(14) . . . . ?
C68 N17 C69 N16 123.7(11) . . . . ?
C68 N17 C73 N12 -116.4(13) . . . . ?
C68 N17 C73 C74 -4.5(12) . . . . ?
C56 N7 C55 O18 -6.7(14) . . . . ?
C56 N7 C55 N8 175.7(9) . . . . ?
C56 N7 C78 N21 82.2(13) . . . . ?
C56 N7 C78 C77 -167.6(9) . . . . ?
C56 N15 C70 O22 -11.3(16) 5_656 . . . ?
C56 N15 C70 N16 168.8(9) 5_656 . . . ?
C56 N15 C71 N14 86.3(13) 5_656 . . . ?
C56 N15 C71 C72 -162.9(9) 5_656 . . . ?
C72 N16 C70 O22 171.9(10) . . . . ?
C72 N16 C70 N15 -8.2(11) . . . . ?
C72 N16 C69 N17 76.6(14) . . . . ?
C72 N13 C58 O21 -177.1(8) . . . . ?
C72 N13 C58 N14 6.3(10) . . . . ?
C72 N13 C59 N12 -83.5(12) . . . . ?
C66 N20 C76 N9 112.3(13) . . . . ?
C66 N20 C76 C75 1.8(13) . . . . ?
C66 N20 C65 N38 -111.7(13) . . . . ?
C66 N19 C75 N10 -117.0(13) . . . . ?
C66 N19 C75 C76 -4.4(12) . . . . ?
C66 N19 C67 N18 112.7(14) . . . . ?
C57 N21 C78 N7 -86.2(12) 5_656 . . . ?
C57 N21 C78 C77 163.4(9) 5_656 . . . ?
C57 N21 C64 O25 20.0(16) 5_656 . . . ?
C57 N21 C64 N38 -158.1(9) 5_656 . . . ?
C57 N14 C58 O21 20.9(14) . . . . ?
C57 N14 C58 N13 -162.4(9) . . . . ?
C57 N14 C71 N15 -86.6(13) . . . . ?
C57 N14 C71 C72 162.1(9) . . . . ?
C69 N17 C68 O23 -15.8(18) . . . . ?
C69 N17 C68 N18 163.0(10) . . . . ?
C69 N17 C73 N12 87.2(15) . . . . ?
C69 N17 C73 C74 -160.9(11) . . . . ?
C69 N16 C70 O22 16.4(17) . . . . ?
C69 N16 C70 N15 -163.7(10) . . . . ?
C69 N16 C72 N13 -81.2(15) . . . . ?
C69 N16 C72 C71 165.2(11) . . . . ?
C65 N38 C64 N21 163.9(9) . . . . ?
C65 N38 C64 O25 -14.4(15) . . . . ?
C65 N38 C77 N8 86.7(13) . . . . ?
C65 N38 C77 C78 -162.9(8) . . . . ?
C65 N20 C76 N9 -79.0(14) . . . . ?
C65 N20 C76 C75 170.5(11) . . . . ?
C65 N20 C66 O24 5(2) . . . . ?
C65 N20 C66 N19 -173.2(11) . . . . ?
C61 N10 C62 O19 8.1(16) . . . . ?
C61 N10 C62 N9 -169.4(9) . . . . ?
C61 N10 C75 N19 -82.8(14) . . . . ?
C61 N10 C75 C76 166.0(10) . . . . ?
C61 N11 C60 O20 -3.8(15) . . . . ?
C61 N11 C60 N12 175.5(9) . . . . ?
C61 N11 C74 N18 73.2(16) . . . . ?
C61 N11 C74 C73 -173.5(9) . . . . ?
C75 N10 C62 O19 173.3(9) . . . . ?
C75 N10 C62 N9 -4.2(11) . . . . ?
C75 N10 C61 N11 87.9(13) . . . . ?
C75 N19 C66 O24 -172.3(12) . . . . ?
C75 N19 C66 N20 5.7(14) . . . . ?
C75 N19 C67 N18 -79.2(16) . . . . ?
C74 N18 C68 O23 173.3(10) . . . . ?
C74 N18 C68 N17 -5.4(13) . . . . ?
C74 N18 C67 N19 88.4(14) . . . . ?
C74 N11 C60 O20 -175.8(9) . . . . ?
C74 N11 C60 N12 3.6(10) . . . . ?
C74 N11 C61 N10 -79.9(13) . . . . ?
C73 N12 C60 O20 175.3(9) . . . . ?
C73 N12 C60 N11 -4.0(11) . . . . ?
C73 N12 C59 N13 80.5(13) . . . . ?
C73 N17 C68 O23 -172.5(11) . . . . ?
C73 N17 C68 N18 6.2(13) . . . . ?
C73 N17 C69 N16 -81.1(14) . . . . ?
C67 N19 C66 O24 -3(2) . . . . ?
C67 N19 C66 N20 174.9(11) . . . . ?
C67 N19 C75 N10 74.0(15) . . . . ?
C67 N19 C75 C76 -173.5(11) . . . . ?
C67 N18 C68 O23 10.1(19) . . . . ?
C67 N18 C68 N17 -168.6(10) . . . . ?
C67 N18 C74 N11 -81.8(15) . . . . ?
C67 N18 C74 C73 165.2(11) . . . . ?
C22 C23 C26 N3 -101.7(8) . . . . ?
C26 N3 C31 C30 -173.3(7) . . . . ?
C26 N3 C27 C28 173.2(7) . . . . ?
C26 C23 C22 C21 -175.6(6) . . . . ?
C31 N3 C26 C23 -132.3(7) . . . . ?
C31 N3 C27 C28 -2.3(11) . . . . ?
C31 C30 C29 C28 -4.7(11) . . . . ?
C31 C30 C29 C32 171.9(7) . . . . ?
C30 C29 C28 C27 4.6(11) . . . . ?
C30 C29 C32 C36 -25.5(11) . . . . ?
C30 C29 C32 C33 160.6(8) . . . . ?
C29 C28 C27 N3 -1.2(11) . . . . ?
C29 C32 C33 C34 173.3(8) . . . . ?
C28 C29 C32 C36 151.0(8) . . . . ?
C28 C29 C32 C33 -22.9(11) . . . . ?
C27 N3 C26 C23 52.2(9) . . . . ?
C27 N3 C31 C30 2.2(11) . . . . ?
C35 N4 C34 C33 -1.1(18) . . . . ?
C35 C36 C32 C29 -174.2(8) . . . . ?
C35 C36 C32 C33 -0.1(13) . . . . ?
C36 C32 C33 C34 -0.7(14) . . . . ?
C32 C29 C28 C27 -172.0(7) . . . . ?
C32 C33 C34 N4 1.4(18) . . . . ?
C34 N4 C35 C36 0.2(17) . . . . ?
C37 C38 C39 C40 -179.2(7) . . . . ?
C38 C39 C40 C41 -0.4(14) . . . . ?
C40 C41 C42 C43 -1.5(13) . . . . ?
C40 C41 C44 N5 72.9(10) . . . . ?
N1 C13 C12 C11 -0.2(11) . . . . ?
N28 C86 N29 C96 6.1(7) . . . . ?
N28 C86 N29 C87 160.5(6) . . . . ?
N29 C86 N28 C95 -3.7(7) . . . 7_657 ?
N29 C86 N28 C79 -157.2(6) . . . 7_657 ?
N29 C87 N30 C88 -113.9(7) . . . . ?
N29 C87 N30 C97 77.2(9) . . . . ?
N30 C88 N31 C89 169.1(6) . . . . ?
N30 C88 N31 C98 -0.2(8) . . . . ?
N30 C97 N27 C85 85.3(8) . . . . ?
N30 C97 N27 C84 -110.3(7) . . . . ?
N30 C87 N29 C96 -88.9(8) . . . . ?
N30 C87 N29 C86 119.3(7) . . . . ?
N27 C97 N30 C88 115.6(7) . . . . ?
N27 C97 N30 C87 -74.5(9) . . . . ?
N27 C84 N26 C98 -5.2(8) . . . . ?
N27 C84 N26 C83 -165.9(7) . . . . ?
N26 C98 C97 N30 116.5(6) . . . . ?
N26 C98 C97 N27 -3.9(7) . . . . ?
N26 C98 N31 C88 -109.5(7) . . . . ?
N26 C98 N31 C89 81.4(8) . . . . ?
N26 C84 N27 C85 167.3(6) . . . . ?
N26 C84 N27 C97 2.3(8) . . . . ?
N26 C83 N25 C82 116.1(9) . . . . ?
N26 C83 N25 C100 -83.4(10) . . . . ?
N31 C88 N30 C97 -2.9(8) . . . . ?
N31 C88 N30 C87 -172.8(6) . . . . ?
N31 C89 N32 C90 -109.5(7) . . . . ?
N31 C89 N32 C100 81.9(8) . . . . ?
N31 C98 C97 N30 -4.0(7) . . . . ?
N31 C98 C97 N27 -124.5(6) . . . . ?
N31 C98 N26 C84 117.1(7) . . . . ?
N31 C98 N26 C83 -82.8(9) . . . . ?
N32 C89 N31 C88 111.0(8) . . . . ?
N32 C89 N31 C98 -80.8(9) . . . . ?
N32 C100 N25 C82 -115.6(7) . . . . ?
N32 C100 N25 C83 82.5(8) . . . . ?
N25 C100 N32 C90 108.0(7) . . . . ?
N25 C100 N32 C89 -82.5(8) . . . . ?
N25 C83 N26 C98 83.9(11) . . . . ?
N25 C83 N26 C84 -117.5(9) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.389 0.250 999.8 88.8 ?
2 0.000 -0.088 0.750 999.8 88.7 ?
3 0.189 0.337 0.689 49.8 6.9 '1 ?'
4 0.189 0.663 0.189 49.8 10.0 '1 ?'
5 0.181 0.133 0.417 7.2 0.0 ?
6 0.181 0.867 0.917 7.2 0.0 ?
7 0.311 0.163 0.311 49.8 8.5 '1 ?'
8 0.311 0.837 0.811 49.8 5.4 '1 ?'
9 0.500 -0.476 0.250 999.8 88.8 ?
10 0.500 0.533 0.750 999.8 88.7 ?
11 0.319 0.367 0.583 7.2 0.5 ?
12 0.319 0.633 0.083 7.2 0.5 ?
13 0.689 0.163 0.189 49.8 10.0 '1 ?'
14 0.689 0.837 0.689 49.8 6.9 '1 ?'
15 0.681 0.367 0.917 7.2 0.0 ?
16 0.681 0.633 0.417 7.2 0.0 ?
17 0.811 0.337 0.811 49.8 5.4 '1 ?'
18 0.811 0.663 0.311 49.8 8.5 '1 ?'
19 0.819 0.133 0.083 7.2 0.5 ?
20 0.819 0.867 0.583 7.2 0.5 ?
