#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:52:52 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569152.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_1569152
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             2022-11-05
_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.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.979(3)
_cell_length_b                   17.1586(12)
_cell_length_c                   35.912(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.73
_cell_volume                     24667(3)
_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      330.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            127643
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.7831.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_refine_diff_density_max         2.182
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28000
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0808P)²+402.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16943
_reflns_number_total             28000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01343j3.cif
_cod_data_source_block           U3bcbpy3CB8_330K_B
_cod_depositor_comments
'Adding full bibliography for 1569127--1569159.cif.'
_cod_database_code               1569152
_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(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C96(H96), C95(H95), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102),
 C100(H100), C77(H77), C73(H73), C78(H78), C71(H71), C72(H72), C74(H74),
 C75(H75), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C80(H80A,H80B), C8(H8A,H8B), C86(H86A,H86B), C93(H93A,H93B),
 C82(H82A,H82B), C88(H88A,H88B), C44(H44A,H44B), C91(H91A,H91B), C56(H56A,H56B),
  C60(H60A,H60B), C84(H84A,H84B), C26(H26A,H26B), C62(H62A,H62B), C64(H64A,
 H64B), C70(H70A,H70B), C66(H66A,H66B), C58(H58A,H58B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C12(H12), C21(H21), C49(H49), C25(H25), C46(H46), C13(H13),
 C43(H43), C53(H53), C28(H28), C6(H6), C7(H7), C4(H4), C30(H30), C31(H31),
 C54(H54), C3(H3), C52(H52), C48(H48), C45(H45), C27(H27), C24(H24), C42(H42),
 C33(H33), C9(H9), C51(H51), C17(H17), C10(H10), C39(H39), C35(H35), C15(H15),
 C36(H36), C34(H34), C40(H40), C18(H18), C16(H16)
;
_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 0.32989(2) -0.36186(2) 0.34348(2) 0.03341(10) Uani 1 1 d . . . . .
U2 U 0.34329(2) -0.56643(2) 0.29190(2) 0.03467(10) Uani 1 1 d . . . . .
U3 U 0.40934(2) -0.41982(3) 0.36376(2) 0.05553(15) Uani 1 1 d . . . . .
O32 O 0.3683(2) 0.2074(5) 0.6883(4) 0.071(3) Uani 1 1 d . . . . .
O13 O 0.29290(18) -0.5621(4) 0.2832(3) 0.0467(18) Uani 1 1 d . . . . .
O21 O 0.6100(3) -0.1753(6) 0.6157(4) 0.094(4) Uani 1 1 d . . . . .
O14 O 0.31328(18) -0.6839(4) 0.2420(3) 0.0472(18) Uani 1 1 d . . . . .
O25 O 0.4694(2) -0.3000(7) 0.5261(4) 0.101(4) Uani 1 1 d . . . . .
O12 O 0.28153(17) -0.4374(4) 0.2821(3) 0.0479(18) Uani 1 1 d . . . . .
O7 O 0.35614(16) -0.4570(4) 0.3332(3) 0.0452(19) Uani 1 1 d . . . . .
O10 O 0.34043(18) -0.2480(4) 0.3890(3) 0.0456(18) Uani 1 1 d . . . . .
O8 O 0.38719(16) -0.3358(4) 0.3888(3) 0.049(2) Uani 1 1 d . . . . .
O15 O 0.35964(19) -0.6495(5) 0.2520(3) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.32607(19) -0.3046(4) 0.2992(3) 0.0449(18) Uani 1 1 d . . . . .
O3 O 0.3605(2) -0.6291(4) 0.3406(3) 0.057(2) Uani 1 1 d . . . . .
O16 O 0.27561(19) -0.3019(6) 0.3164(3) 0.066(3) Uani 1 1 d . . . . .
H16A H 0.264891 -0.331230 0.323626 0.099 Uiso 1 1 d R U . . .
H16B H 0.262032 -0.300887 0.285947 0.099 Uiso 1 1 d R U . . .
C19 C 0.27049(19) -0.5066(5) 0.2710(3) 0.0200(16) Uani 1 1 d . U . . .
C22 C 0.1925(3) -0.6204(5) 0.1994(4) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.184694 -0.666874 0.182821 0.049 Uiso 1 1 calc R U . . .
O5 O 0.4273(2) -0.4756(5) 0.4153(3) 0.075(3) Uani 1 1 d . . . . .
O1 O 0.3306(2) -0.4170(4) 0.3861(3) 0.0488(19) Uani 1 1 d . . . . .
O6 O 0.3946(2) -0.3631(5) 0.3140(3) 0.064(2) Uani 1 1 d . . . . .
O9 O 0.39692(19) -0.5336(5) 0.3193(3) 0.067(3) Uani 1 1 d . . . . .
O4 O 0.3238(2) -0.5115(4) 0.2415(3) 0.054(2) Uani 1 1 d . . . . .
O18 O 0.45156(19) -0.3154(5) 0.4073(3) 0.067(3) Uani 1 1 d . . . . .
N1 N 0.3388(2) 0.0889(5) 0.5074(4) 0.047(2) Uani 1 1 d . . . . .
N35 N 0.1133(3) 0.1024(6) 0.3492(4) 0.055(3) Uani 1 1 d . . . . .
N28 N 0.2081(2) 0.2221(5) 0.6264(3) 0.042(2) Uani 1 1 d . . . . .
O26 O 0.2230(2) -0.0459(5) 0.5595(3) 0.057(2) Uani 1 1 d . . . . .
N3 N 0.1125(2) -0.5903(5) 0.1319(3) 0.046(2) Uani 1 1 d . . . . .
N33 N 0.3338(2) 0.2723(5) 0.7007(3) 0.046(2) Uani 1 1 d . . . . .
N32 N 0.2887(2) 0.1911(5) 0.6851(3) 0.043(2) Uani 1 1 d . . . . .
O29 O 0.2006(2) 0.3524(5) 0.6044(3) 0.057(2) Uani 1 1 d . . . . .
N31 N 0.2448(2) 0.1111(5) 0.6497(3) 0.043(2) Uani 1 1 d . . . . .
N29 N 0.1623(2) 0.1488(5) 0.5608(3) 0.042(2) Uani 1 1 d . . . . .
O31 O 0.2916(2) 0.0723(5) 0.6571(3) 0.065(2) Uani 1 1 d . . . . .
O33 O 0.1042(3) 0.2111(6) 0.3791(4) 0.075(3) Uani 1 1 d . . . . .
N26 N 0.2955(2) 0.3805(5) 0.6744(3) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.3174(3) -0.9362(6) 0.0871(4) 0.060(3) Uani 1 1 d . . . . .
N25 N 0.3279(2) 0.4487(5) 0.6633(3) 0.046(2) Uani 1 1 d . . . . .
N4 N -0.0252(3) -0.5091(10) -0.0973(4) 0.084(4) Uani 1 1 d . . . . .
O11 O 0.3837(3) -0.2833(5) 0.4594(3) 0.083(3) Uani 1 1 d . . . . .
N37 N 0.1672(2) -0.0117(5) 0.5133(3) 0.049(2) Uani 1 1 d . . . . .
N10 N 0.4489(3) -0.0829(8) 0.2940(4) 0.066(3) Uani 1 1 d . . . . .
N23 N 0.1487(2) -0.0272(6) 0.4342(3) 0.050(2) Uani 1 1 d . . . . .
N18 N 0.4886(3) 0.0881(8) 0.3224(5) 0.078(4) Uani 1 1 d . . . . .
N17 N 0.4809(3) 0.1948(8) 0.3522(5) 0.085(4) Uani 1 1 d . . . . .
O19 O 0.4187(2) -0.1521(6) 0.3123(3) 0.070(3) Uani 1 1 d . . . . .
N34 N 0.3679(3) 0.3427(6) 0.6939(4) 0.053(2) Uani 1 1 d . . . . .
N12 N 0.4226(3) 0.1535(8) 0.3143(4) 0.078(4) Uani 1 1 d . . . . .
N11 N 0.4297(3) 0.0492(8) 0.2845(4) 0.073(3) Uani 1 1 d . . . . .
O28 O 0.2720(2) 0.4794(5) 0.6197(3) 0.063(2) Uani 1 1 d . . . . .
N24 N 0.1506(2) -0.0087(5) 0.3745(3) 0.050(2) Uani 1 1 d . . . . .
N27 N 0.2513(2) 0.3021(5) 0.6639(3) 0.042(2) Uani 1 1 d . . . . .
O23 O 0.5615(2) -0.0492(7) 0.3882(4) 0.085(3) Uani 1 1 d . . . . .
N38 N 0.2005(2) 0.0381(5) 0.5847(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 0.1134(3) 0.0876(6) 0.4105(3) 0.058(3) Uani 1 1 d . . . . .
N30 N 0.1319(3) 0.1030(6) 0.4889(4) 0.055(3) Uani 1 1 d . . . . .
C37 C 0.3350(3) -0.6952(6) 0.2347(3) 0.038(2) Uani 1 1 d . . . . .
N14 N 0.5726(3) -0.2751(7) 0.5696(5) 0.074(4) Uani 1 1 d . . . . .
O22 O 0.5818(2) -0.1631(6) 0.4863(4) 0.094(4) Uani 1 1 d . . . . .
O20 O 0.3898(2) 0.0497(6) 0.2975(4) 0.081(3) Uani 1 1 d . . . . .
O30 O 0.1328(2) 0.2362(5) 0.5005(3) 0.065(2) Uani 1 1 d . . . . .
O27 O 0.1946(2) -0.0697(5) 0.4398(3) 0.070(3) Uani 1 1 d . . . . .
N6 N 0.2695(3) -0.7573(7) -0.1196(4) 0.070(3) Uani 1 1 d . . . . .
O17 O 0.4661(3) -0.4663(7) 0.3732(4) 0.103(3) Uani 1 1 d . U . . .
H17A H 0.478411 -0.426781 0.379787 0.154 Uiso 1 1 d R U . . .
H17B H 0.460581 -0.481471 0.346957 0.154 Uiso 1 1 d R U . . .
C96 C 0.2646(3) 0.2296(6) 0.6896(4) 0.041(2) Uani 1 1 d . . . . .
H96 H 0.273492 0.236170 0.722279 0.049 Uiso 1 1 calc R U . . .
N7 N 0.5075(2) -0.3406(6) 0.4615(4) 0.066(3) Uani 1 1 d . . . . .
N16 N 0.5218(3) -0.2785(7) 0.5959(5) 0.074(3) Uani 1 1 d . . . . .
N15 N 0.5186(3) -0.3318(7) 0.5376(5) 0.081(4) Uani 1 1 d . . . . .
N22 N 0.5604(3) -0.2769(7) 0.4946(5) 0.074(3) Uani 1 1 d . . . . .
C1 C 0.3625(3) -0.2354(7) 0.4324(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.2368(2) -0.5284(5) 0.2456(3) 0.034(2) Uani 1 1 d . . . . .
C95 C 0.2350(3) 0.1750(6) 0.6644(4) 0.042(2) Uani 1 1 d . . . . .
H95 H 0.229448 0.157385 0.684937 0.051 Uiso 1 1 calc R U . . .
C79 C 0.1993(3) -0.0098(6) 0.5529(4) 0.046(3) Uani 1 1 d . . . . .
C89 C 0.2278(3) 0.0372(6) 0.6330(4) 0.046(3) Uani 1 1 d . . . . .
H89A H 0.243615 -0.002429 0.638533 0.056 Uiso 1 1 calc R U . . .
H89B H 0.219546 0.023127 0.650654 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2848(3) 0.0895(7) 0.4874(4) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.262314 0.076979 0.465679 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2252(2) -0.5980(6) 0.2204(4) 0.041(2) Uani 1 1 d . . . . .
H21 H 0.239280 -0.629069 0.217952 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3619(3) -0.1554(6) 0.4490(4) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.0329(3) -0.5464(7) -0.0089(4) 0.050(3) Uani 1 1 d . . . . .
C49 C 0.2853(3) -0.9255(7) 0.0549(5) 0.059(3) Uani 1 1 d . . . . .
H49 H 0.270399 -0.941490 0.060825 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2156(3) -0.4815(6) 0.2488(4) 0.045(3) Uani 1 1 d . . . . .
H25 H 0.223163 -0.434349 0.264725 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3333(3) -0.7672(6) 0.2083(4) 0.042(2) Uani 1 1 d . . . . .
O24 O 0.5345(3) 0.1464(7) 0.3890(4) 0.097(4) Uani 1 1 d . . . . .
N2 N 0.2236(5) 0.2126(11) 0.5467(7) 0.108(6) Uani 1 1 d . . . . .
C50 C 0.2853(3) -0.8261(7) -0.0382(4) 0.054(3) Uani 1 1 d . . . . .
C46 C 0.3285(3) -0.8784(8) 0.0389(5) 0.060(3) Uani 1 1 d . . . . .
H46 H 0.344132 -0.862540 0.034427 0.072 Uiso 1 1 calc R U . . .
C47 C 0.2957(3) -0.8659(7) 0.0046(4) 0.052(3) Uani 1 1 d . . . . .
C97 C 0.3290(3) 0.3507(6) 0.7089(3) 0.040(2) Uani 1 1 d . . . . .
H97 H 0.335076 0.356167 0.740302 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3073(3) 0.0712(7) 0.4786(4) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.299824 0.045383 0.451113 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3098(3) -0.8231(6) 0.1948(4) 0.053(3) Uani 1 1 d . . . . .
H43 H 0.294315 -0.817589 0.201077 0.064 Uiso 1 1 calc R U . . .
C53 C 0.2526(3) -0.8215(9) -0.1210(5) 0.067(4) Uani 1 1 d . . . . .
H53 H 0.235497 -0.842433 -0.149682 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2953(3) 0.1264(7) 0.5286(5) 0.058(3) Uani 1 1 d . . . . .
C80 C 0.1570(3) -0.0635(6) 0.4753(4) 0.056(3) Uani 1 1 d . . . . .
H80A H 0.174891 -0.100442 0.485734 0.067 Uiso 1 1 calc R U . . .
H80B H 0.137737 -0.092903 0.467757 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3632(3) 0.0756(6) 0.4966(5) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.385530 0.086142 0.524316 0.066 Uiso 1 1 calc R U . . .
H8B H 0.358490 0.112544 0.472921 0.066 Uiso 1 1 calc R U . . .
C98 C 0.3518(3) 0.3998(6) 0.7034(4) 0.046(3) Uani 1 1 d . . . . .
H98 H 0.367729 0.430604 0.731206 0.055 Uiso 1 1 calc R U . . .
C81 C 0.1681(3) -0.0373(7) 0.4185(4) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.0677(3) -0.6369(7) 0.0576(4) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.054327 -0.677950 0.038514 0.074 Uiso 1 1 calc R U . . .
C87 C 0.1425(3) 0.1705(7) 0.5160(4) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.3377(3) -0.0276(7) 0.4332(4) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.321281 0.007514 0.412160 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3386(3) -0.1033(6) 0.4196(4) 0.043(3) Uani 1 1 d . . . . .
H7 H 0.322399 -0.118078 0.388955 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3863(3) -0.0591(7) 0.5097(4) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.402755 -0.044849 0.540362 0.060 Uiso 1 1 calc R U . . .
C90 C 0.2768(3) 0.1204(6) 0.6630(4) 0.044(3) Uani 1 1 d . . . . .
C86 C 0.1728(3) 0.2020(8) 0.5985(4) 0.054(3) Uani 1 1 d . . . . .
H86A H 0.168068 0.178702 0.618577 0.065 Uiso 1 1 calc R U . . .
H86B H 0.159763 0.249444 0.585707 0.065 Uiso 1 1 calc R U . . .
C83 C 0.2969(3) 0.4416(6) 0.6500(4) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.0840(3) -0.5052(7) 0.0690(4) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.081760 -0.455363 0.057273 0.069 Uiso 1 1 calc R U . . .
C99 C 0.1179(3) 0.0190(7) 0.3573(4) 0.052(3) Uani 1 1 d . . . . .
H99 H 0.100254 -0.010500 0.330031 0.062 Uiso 1 1 calc R U . . .
C85 C 0.2186(3) 0.2970(6) 0.6294(4) 0.044(3) Uani 1 1 d . . . . .
C31 C 0.1080(3) -0.5178(7) 0.1136(5) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.121821 -0.477109 0.132504 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2603(3) -0.8554(8) -0.0813(4) 0.062(3) Uani 1 1 d . . . . .
H54 H 0.248437 -0.899063 -0.083366 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3863(3) -0.1325(7) 0.4950(4) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.402726 -0.167782 0.515827 0.062 Uiso 1 1 calc R U . . .
C29 C 0.0624(3) -0.5611(7) 0.0396(4) 0.049(3) Uani 1 1 d . . . . .
C101 C 0.1674(3) 0.0663(6) 0.5676(4) 0.043(3) Uani 1 1 d . . . . .
H101 H 0.160666 0.046282 0.586460 0.052 Uiso 1 1 calc R U . . .
C52 C 0.2922(4) -0.7297(9) -0.0785(6) 0.069(4) Uani 1 1 d . . . . .
H52 H 0.302584 -0.683752 -0.077308 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2729(3) -0.8918(7) 0.0129(5) 0.056(3) Uani 1 1 d . . . . .
H48 H 0.250040 -0.886241 -0.009710 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3392(3) -0.9133(8) 0.0796(5) 0.058(3) Uani 1 1 d . . . . .
H45 H 0.361954 -0.921315 0.102319 0.069 Uiso 1 1 calc R U . . .
C93 C 0.3957(3) 0.3605(8) 0.6937(5) 0.062(3) Uani 1 1 d . . . . .
H93A H 0.407730 0.312678 0.698421 0.075 Uiso 1 1 calc R U . . .
H93B H 0.410738 0.394787 0.719656 0.075 Uiso 1 1 calc R U . . .
C27 C 0.0930(3) -0.6496(7) 0.1038(5) 0.058(3) Uani 1 1 d . . . . .
H27 H 0.096762 -0.699630 0.115899 0.070 Uiso 1 1 calc R U . . .
C102 C 0.1450(3) 0.0324(7) 0.5174(4) 0.049(3) Uani 1 1 d . . . . .
H102 H 0.127011 -0.000141 0.512431 0.059 Uiso 1 1 calc R U . . .
C63 C 0.4999(4) -0.3048(9) 0.5514(6) 0.077(4) Uani 1 1 d . . . . .
C82 C 0.1612(3) -0.0201(7) 0.3458(5) 0.056(3) Uani 1 1 d . . . . .
H82A H 0.142881 -0.042325 0.316377 0.067 Uiso 1 1 calc R U . . .
H82B H 0.179445 -0.057301 0.360675 0.067 Uiso 1 1 calc R U . . .
C94 C 0.1095(3) 0.1418(8) 0.3790(5) 0.059(3) Uani 1 1 d . . . . .
C24 C 0.1831(3) -0.5057(8) 0.2283(4) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.169075 -0.475970 0.231602 0.070 Uiso 1 1 calc R U . . .
C88 C 0.1043(3) 0.1048(9) 0.4403(4) 0.058(3) Uani 1 1 d . . . . .
H88A H 0.087665 0.067409 0.434557 0.070 Uiso 1 1 calc R U . . .
H88B H 0.094194 0.156089 0.432664 0.070 Uiso 1 1 calc R U . . .
C92 C 0.3579(3) 0.2683(7) 0.6943(4) 0.050(3) Uani 1 1 d . . . . .
C42 C 0.3092(3) -0.8881(6) 0.1715(5) 0.060(4) Uani 1 1 d . . . . .
H42 H 0.293131 -0.926437 0.161920 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4797(3) -0.3155(7) 0.4197(6) 0.068(4) Uani 1 1 d . . . . .
C61 C 0.5900(3) -0.2230(9) 0.6072(6) 0.073(4) Uani 1 1 d . . . . .
C59 C 0.4124(3) 0.0804(9) 0.2983(5) 0.064(4) Uani 1 1 d . . . . .
C33 C 0.0041(3) -0.5924(8) -0.0310(5) 0.070(4) Uani 1 1 d . . . . .
H33 H 0.003431 -0.635830 -0.016034 0.084 Uiso 1 1 calc R U . . .
C41 C 0.3321(4) -0.8967(7) 0.1625(5) 0.060(3) Uani 1 1 d . . . . .
C100 C 0.1168(3) 0.0073(8) 0.3991(4) 0.059(3) Uani 1 1 d . . . . .
H100 H 0.098159 -0.026040 0.391178 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3301(4) -0.9651(7) 0.1352(5) 0.073(4) Uani 1 1 d . . . . .
H44A H 0.314980 -1.003914 0.132596 0.088 Uiso 1 1 calc R U . . .
H44B H 0.351988 -0.988691 0.150546 0.088 Uiso 1 1 calc R U . . .
C91 C 0.3244(3) 0.2061(6) 0.7148(4) 0.048(3) Uani 1 1 d . . . . .
H91A H 0.331772 0.214292 0.746325 0.058 Uiso 1 1 calc R U . . .
H91B H 0.335876 0.160432 0.714819 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3499(3) 0.1215(8) 0.5477(5) 0.067(4) Uani 1 1 d . . . . .
H9 H 0.372564 0.132540 0.568775 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2712(4) 0.1537(8) 0.5364(5) 0.061(3) Uani 1 1 d . . . . .
C51 C 0.3023(4) -0.7606(8) -0.0377(5) 0.069(4) Uani 1 1 d . . . . .
H51 H 0.320125 -0.739079 -0.009749 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3623(3) -0.0063(6) 0.4798(4) 0.042(2) Uani 1 1 d . . . . .
C57 C 0.4431(3) -0.1418(8) 0.3132(5) 0.064(4) Uani 1 1 d . . . . .
C77 C 0.5557(4) -0.3021(8) 0.6162(6) 0.082(5) Uani 1 1 d . . . . .
H77 H 0.563263 -0.342793 0.639736 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2164(5) 0.1555(12) 0.5168(9) 0.114(8) Uani 1 1 d . . . . .
H17 H 0.194949 0.134898 0.499010 0.137 Uiso 1 1 calc R U . . .
C56 C 0.4666(3) -0.2713(9) 0.3436(6) 0.076(5) Uani 1 1 d . . . . .
H56A H 0.470526 -0.307100 0.326373 0.091 Uiso 1 1 calc R U . . .
H56B H 0.443970 -0.279677 0.333415 0.091 Uiso 1 1 calc R U . . .
C65 C 0.5043(4) 0.1433(10) 0.3571(6) 0.078(5) Uani 1 1 d . . . . .
C60 C 0.4041(4) 0.2115(10) 0.3207(7) 0.093(6) Uani 1 1 d . . . . .
H60A H 0.398903 0.255470 0.300405 0.111 Uiso 1 1 calc R U . . .
H60B H 0.383122 0.188663 0.311190 0.111 Uiso 1 1 calc R U . . .
C84 C 0.2694(3) 0.3743(6) 0.6806(4) 0.047(3) Uani 1 1 d . . . . .
H84A H 0.279427 0.379513 0.713410 0.057 Uiso 1 1 calc R U . . .
H84B H 0.253880 0.417139 0.664394 0.057 Uiso 1 1 calc R U . . .
C67 C 0.5333(4) -0.0815(11) 0.3600(5) 0.072(4) Uani 1 1 d . . . . .
C73 C 0.4922(4) -0.1757(10) 0.3219(6) 0.078(5) Uani 1 1 d . . . . .
H73 H 0.492259 -0.215978 0.302652 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3288(4) 0.1398(9) 0.5594(5) 0.077(4) Uani 1 1 d . . . . .
H10 H 0.337487 0.161334 0.588370 0.093 Uiso 1 1 calc R U . . .
C78 C 0.5533(3) -0.3322(8) 0.5747(6) 0.082(5) Uani 1 1 d . . . . .
H78 H 0.562804 -0.384612 0.580320 0.098 Uiso 1 1 calc R U . . .
C39 C 0.3564(3) -0.7746(8) 0.1999(5) 0.064(4) Uani 1 1 d . . . . .
H39 H 0.372467 -0.736305 0.209471 0.076 Uiso 1 1 calc R U . . .
C26 C 0.1361(3) -0.6040(8) 0.1825(4) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.137044 -0.659405 0.188593 0.066 Uiso 1 1 calc R U . . .
H26B H 0.127958 -0.577739 0.197857 0.066 Uiso 1 1 calc R U . . .
C71 C 0.5377(3) -0.3348(8) 0.4644(6) 0.072(4) Uani 1 1 d . . . . .
H71 H 0.548755 -0.385566 0.471841 0.086 Uiso 1 1 calc R U . . .
C35 C 0.0008(4) -0.4644(11) -0.0766(6) 0.090(5) Uani 1 1 d . . . . .
H35 H -0.000691 -0.418535 -0.091476 0.108 Uiso 1 1 calc R U . . .
C72 C 0.5249(3) -0.3096(8) 0.4165(6) 0.081(5) Uani 1 1 d . . . . .
H72 H 0.527315 -0.350968 0.399891 0.097 Uiso 1 1 calc R U . . .
C69 C 0.5640(3) -0.2210(10) 0.4706(7) 0.079(5) Uani 1 1 d . . . . .
C74 C 0.4787(4) -0.0971(10) 0.2951(5) 0.079(4) Uani 1 1 d . . . . .
H74 H 0.472909 -0.100634 0.263810 0.095 Uiso 1 1 calc R U . . .
C15 C 0.2798(4) 0.2109(9) 0.5687(5) 0.077(4) Uani 1 1 d . . . . .
H15 H 0.301325 0.231232 0.587758 0.092 Uiso 1 1 calc R U . . .
C62 C 0.5047(3) -0.3758(8) 0.4949(6) 0.092(6) Uani 1 1 d . . . . .
H62A H 0.515708 -0.426110 0.503205 0.110 Uiso 1 1 calc R U . . .
H62B H 0.481250 -0.385082 0.480404 0.110 Uiso 1 1 calc R U . . .
C36 C 0.0318(3) -0.4808(11) -0.0321(5) 0.087(5) Uani 1 1 d . . . . .
H36 H 0.050326 -0.448685 -0.019507 0.105 Uiso 1 1 calc R U . . .
C75 C 0.4532(4) 0.1063(10) 0.2882(5) 0.078(4) Uani 1 1 d . . . . .
H75 H 0.447922 0.117863 0.257700 0.094 Uiso 1 1 calc R U . . .
C34 C -0.0238(3) -0.5726(10) -0.0758(5) 0.079(5) Uani 1 1 d . . . . .
H34 H -0.042119 -0.605892 -0.091012 0.095 Uiso 1 1 calc R U . . .
C64 C 0.4910(4) 0.2696(11) 0.3772(7) 0.098(6) Uani 1 1 d . . . . .
H64A H 0.515180 0.272701 0.397770 0.118 Uiso 1 1 calc R U . . .
H64B H 0.482739 0.311877 0.354906 0.118 Uiso 1 1 calc R U . . .
C70 C 0.5848(3) -0.2865(10) 0.5437(7) 0.101(6) Uani 1 1 d . . . . .
H70A H 0.593994 -0.338647 0.549691 0.121 Uiso 1 1 calc R U . . .
H70B H 0.602868 -0.249965 0.554440 0.121 Uiso 1 1 calc R U . . .
C40 C 0.3554(4) -0.8408(9) 0.1768(5) 0.077(4) Uani 1 1 d . . . . .
H40 H 0.371099 -0.846653 0.171122 0.092 Uiso 1 1 calc R U . . .
C18 C 0.2393(5) 0.1258(9) 0.5112(7) 0.089(5) Uani 1 1 d . . . . .
H18 H 0.233012 0.085948 0.489868 0.107 Uiso 1 1 calc R U . . .
C66 C 0.5056(4) 0.0389(11) 0.3121(7) 0.094(5) Uani 1 1 d . . . . .
H66A H 0.528639 0.056256 0.329178 0.113 Uiso 1 1 calc R U . . .
H66B H 0.495552 0.042867 0.279157 0.113 Uiso 1 1 calc R U . . .
C16 C 0.2541(6) 0.2369(11) 0.5713(6) 0.099(7) Uani 1 1 d . . . . .
H16 H 0.259764 0.275577 0.592978 0.119 Uiso 1 1 calc R U . . .
C58 C 0.4238(4) -0.0287(10) 0.2646(5) 0.085(5) Uani 1 1 d . . . . .
H58A H 0.402745 -0.048013 0.256536 0.102 Uiso 1 1 calc R U . . .
H58B H 0.421851 -0.024941 0.236046 0.102 Uiso 1 1 calc R U . . .
C68 C 0.5489(4) -0.2110(11) 0.3913(7) 0.101(6) Uani 1 1 d . . . . .
H68A H 0.570679 -0.186793 0.407465 0.121 Uiso 1 1 calc R U . . .
H68B H 0.548292 -0.253553 0.373077 0.121 Uiso 1 1 calc R U . . .
C76 C 0.4473(4) 0.1782(10) 0.3086(6) 0.082(5) Uani 1 1 d . . . . .
H76 H 0.439182 0.222596 0.287249 0.098 Uiso 1 1 calc R U . . .
N13 N 0.5788(3) -0.2387(7) 0.6337(5) 0.078(4) Uani 1 1 d . . . . .
N21 N 0.5462(3) -0.2443(7) 0.4260(6) 0.077(4) Uani 1 1 d . . . . .
N8 N 0.4904(2) -0.2909(6) 0.3944(5) 0.067(3) Uani 1 1 d . . . . .
N9 N 0.4692(3) -0.1952(7) 0.3322(4) 0.071(3) Uani 1 1 d . . . . .
N20 N 0.5253(3) -0.1566(8) 0.3607(5) 0.078(4) Uani 1 1 d . . . . .
N19 N 0.5052(3) -0.0436(8) 0.3237(5) 0.074(3) Uani 1 1 d . . . . .
C23 C 0.1714(2) -0.5742(6) 0.2026(4) 0.036(2) 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
O12 U1 U3 113.42(18) . . ?
O12 U1 O16 67.1(3) . . ?
O7 U1 U3 35.12(16) . . ?
O7 U1 O12 80.1(2) . . ?
O7 U1 O10 142.1(2) . . ?
O7 U1 O8 70.3(2) . . ?
O7 U1 O16 147.0(3) . . ?
O10 U1 U3 108.18(18) . . ?
O10 U1 O12 137.8(2) . . ?
O10 U1 O16 70.9(3) . . ?
O8 U1 U3 36.45(17) . . ?
O8 U1 O12 149.9(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 141.8(3) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O12 88.2(3) . . ?
O2 U1 O7 90.9(3) . . ?
O2 U1 O10 91.2(3) . . ?
O2 U1 O8 87.0(3) . . ?
O2 U1 O16 85.1(3) . . ?
O2 U1 O1 175.7(4) . . ?
O16 U1 U3 166.6(2) . . ?
O1 U1 U3 102.7(3) . . ?
O1 U1 O12 89.7(3) . . ?
O1 U1 O7 92.4(3) . . ?
O1 U1 O10 87.9(3) . . ?
O1 U1 O8 96.7(3) . . ?
O1 U1 O16 90.7(4) . . ?
O13 U2 U3 120.65(18) . . ?
O13 U2 O14 78.2(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 104.3(3) . . ?
O14 U2 U3 161.07(16) . . ?
O14 U2 C37 26.4(3) . . ?
O7 U2 U3 35.32(16) . . ?
O7 U2 O13 85.5(2) . . ?
O7 U2 O14 163.6(2) . . ?
O7 U2 O15 143.4(2) . . ?
O7 U2 O9 73.3(2) . . ?
O7 U2 C37 168.9(3) . . ?
O15 U2 U3 109.18(17) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.0(3) . . ?
O3 U2 U3 91.2(3) . . ?
O3 U2 O13 89.9(3) . . ?
O3 U2 O14 87.0(3) . . ?
O3 U2 O7 94.4(3) . . ?
O3 U2 O15 95.1(3) . . ?
O3 U2 O9 88.5(4) . . ?
O3 U2 C37 91.0(3) . . ?
O9 U2 U3 38.01(18) . . ?
O9 U2 O13 158.5(3) . . ?
O9 U2 O14 123.1(2) . . ?
O9 U2 O15 71.7(3) . . ?
O9 U2 C37 97.2(3) . . ?
O4 U2 U3 93.9(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O7 89.7(3) . . ?
O4 U2 O15 83.2(3) . . ?
O4 U2 O3 174.9(4) . . ?
O4 U2 O9 95.5(4) . . ?
O4 U2 C37 85.4(3) . . ?
C37 U2 U3 135.0(2) . . ?
U2 U3 U1 69.072(11) . . ?
O7 U3 U1 34.80(16) . . ?
O7 U3 U2 34.55(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O9 71.5(2) . . ?
O7 U3 O18 144.4(2) . . ?
O7 U3 O17 142.6(3) . . ?
O8 U3 U1 37.10(16) . . ?
O8 U3 U2 105.13(16) . . ?
O8 U3 O9 142.1(2) . . ?
O8 U3 O18 74.3(2) . . ?
O8 U3 O17 146.1(3) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.5(3) . . ?
O5 U3 O7 93.9(4) . . ?
O5 U3 O8 89.5(4) . . ?
O5 U3 O9 91.3(4) . . ?
O5 U3 O18 91.4(4) . . ?
O5 U3 O17 82.8(4) . . ?
O6 U3 U1 84.5(3) . . ?
O6 U3 U2 90.7(3) . . ?
O6 U3 O7 90.4(3) . . ?
O6 U3 O8 92.5(3) . . ?
O6 U3 O5 175.7(4) . . ?
O6 U3 O9 89.5(4) . . ?
O6 U3 O18 85.5(4) . . ?
O6 U3 O17 93.4(4) . . ?
O9 U3 U1 105.75(18) . . ?
O9 U3 U2 37.00(18) . . ?
O9 U3 O18 143.5(3) . . ?
O9 U3 O17 71.3(3) . . ?
O18 U3 U1 109.64(18) . . ?
O18 U3 U2 176.1(2) . . ?
O18 U3 O17 73.0(3) . . ?
O17 U3 U1 176.4(2) . . ?
O17 U3 U2 108.1(2) . . ?
C19 O13 U2 133.9(6) . . ?
C37 O14 U2 92.9(6) . . ?
C19 O12 U1 141.9(6) . . ?
U1 O7 U3 110.1(3) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.1(3) . . ?
C1 O10 U1 130.3(7) . . ?
U3 O8 U1 106.4(3) . . ?
C37 O15 U2 94.7(6) . . ?
U1 O16 H16A 111.2 . . ?
U1 O16 H16B 110.0 . . ?
H16A O16 H16B 103.0 . . ?
O13 C19 C20 118.1(8) . . ?
O12 C19 O13 116.4(7) . . ?
O12 C19 C20 125.4(8) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(9) . . ?
C23 C22 H22 119.7 . . ?
U2 O9 U3 105.0(3) . . ?
C55 O18 U3 127.0(7) . . ?
C13 N1 C8 122.7(10) . . ?
C13 N1 C9 119.0(10) . . ?
C9 N1 C8 118.3(10) . . ?
C99 N35 C93 123.6(10) . 7_556 ?
C94 N35 C99 114.0(10) . . ?
C94 N35 C93 120.4(11) . 7_556 ?
C86 N28 C95 124.9(9) . . ?
C85 N28 C95 110.5(9) . . ?
C85 N28 C86 121.9(9) . . ?
C31 N3 C26 121.2(10) . . ?
C27 N3 C31 119.4(10) . . ?
C27 N3 C26 119.1(10) . . ?
C97 N33 C91 122.7(9) . . ?
C92 N33 C97 111.2(9) . . ?
C92 N33 C91 122.1(9) . . ?
C90 N32 C96 111.1(9) . . ?
C90 N32 C91 119.8(9) . . ?
C91 N32 C96 124.7(9) . . ?
C95 N31 C89 125.5(9) . . ?
C90 N31 C95 111.6(9) . . ?
C90 N31 C89 121.4(9) . . ?
C87 N29 C86 122.8(10) . . ?
C87 N29 C101 114.0(9) . . ?
C101 N29 C86 122.4(9) . . ?
C83 N26 C97 109.7(9) . . ?
C83 N26 C84 122.5(9) . . ?
C84 N26 C97 121.6(9) . . ?
C49 N5 C45 120.0(11) . . ?
C49 N5 C44 120.2(11) . . ?
C45 N5 C44 119.3(12) . . ?
C83 N25 C98 112.9(9) . . ?
C83 N25 C82 120.7(10) . 7_556 ?
C82 N25 C98 120.6(10) 7_556 . ?
C35 N4 C34 118.1(14) . . ?
C79 N37 C80 122.0(10) . . ?
C79 N37 C102 112.5(10) . . ?
C102 N37 C80 124.8(10) . . ?
C57 N10 C74 112.6(12) . . ?
C57 N10 C58 120.7(12) . . ?
C58 N10 C74 123.9(13) . . ?
C80 N23 C100 125.0(10) . . ?
C81 N23 C80 121.9(10) . . ?
C81 N23 C100 111.6(10) . . ?
C65 N18 C75 111.3(14) . . ?
C65 N18 C66 123.1(14) . . ?
C66 N18 C75 121.9(15) . . ?
C65 N17 C64 121.4(14) . . ?
C65 N17 C76 110.2(14) . . ?
C64 N17 C76 124.7(14) . . ?
C93 N34 C98 122.8(10) . . ?
C92 N34 C98 111.9(9) . . ?
C92 N34 C93 124.0(10) . . ?
C59 N12 C60 125.8(13) . . ?
C59 N12 C76 110.8(14) . . ?
C76 N12 C60 120.0(14) . . ?
C59 N11 C75 111.0(14) . . ?
C59 N11 C58 124.3(13) . . ?
C58 N11 C75 124.5(14) . . ?
C81 N24 C99 113.2(10) . . ?
C81 N24 C82 122.1(10) . . ?
C82 N24 C99 123.6(10) . . ?
C85 N27 C96 112.0(9) . . ?
C85 N27 C84 124.0(9) . . ?
C84 N27 C96 122.6(9) . . ?
C79 N38 C89 122.4(9) . . ?
C79 N38 C101 111.9(9) . . ?
C89 N38 C101 122.3(9) . . ?
C94 N36 C88 121.7(11) . . ?
C94 N36 C100 112.4(10) . . ?
C88 N36 C100 123.1(11) . . ?
C87 N30 C102 112.1(9) . . ?
C87 N30 C88 121.1(10) . . ?
C88 N30 C102 124.6(11) . . ?
O14 C37 U2 60.7(5) . . ?
O14 C37 C38 120.8(9) . . ?
O15 C37 U2 59.3(5) . . ?
O15 C37 O14 120.0(9) . . ?
O15 C37 C38 119.0(9) . . ?
C38 C37 U2 174.8(7) . . ?
C61 N14 C78 112.3(14) . . ?
C70 N14 C61 117.6(13) . . ?
C70 N14 C78 125.0(14) . . ?
C52 N6 C53 116.0(12) . . ?
U3 O17 H17A 108.9 . . ?
U3 O17 H17B 109.0 . . ?
H17A O17 H17B 104.5 . . ?
N32 C96 H96 111.7 . . ?
N32 C96 C95 103.2(9) . . ?
N27 C96 N32 114.1(8) . . ?
N27 C96 H96 111.7 . . ?
N27 C96 C95 103.8(8) . . ?
C95 C96 H96 111.7 . . ?
C55 N7 C71 112.8(13) . . ?
C55 N7 C62 120.7(12) . . ?
C62 N7 C71 126.2(12) . . ?
C63 N16 C77 112.0(13) . . ?
C63 N16 C64 116.8(13) . 5_656 ?
C77 N16 C64 122.9(15) . 5_656 ?
C63 N15 C78 112.1(14) . . ?
C63 N15 C62 123.7(13) . . ?
C78 N15 C62 122.0(13) . . ?
C71 N22 C70 124.7(14) . . ?
C69 N22 C71 110.9(14) . . ?
C69 N22 C70 121.3(13) . . ?
O10 C1 C2 115.4(10) . . ?
O11 C1 O10 123.9(11) . . ?
O11 C1 C2 120.7(11) . . ?
C21 C20 C19 121.5(9) . . ?
C25 C20 C19 118.0(8) . . ?
C25 C20 C21 120.3(9) . . ?
N28 C95 C96 104.0(8) . . ?
N28 C95 H95 110.9 . . ?
N31 C95 N28 114.2(9) . . ?
N31 C95 C96 105.6(9) . . ?
N31 C95 H95 110.9 . . ?
C96 C95 H95 110.9 . . ?
O26 C79 N37 125.9(11) . . ?
O26 C79 N38 125.6(11) . . ?
N37 C79 N38 108.6(10) . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
N38 C89 N31 113.1(9) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.5(12) . . ?
C11 C12 H12 119.7 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C7 C2 C1 120.7(10) . . ?
C7 C2 C3 118.3(10) . . ?
C3 C2 C1 120.9(10) . . ?
C33 C32 C29 122.3(11) . . ?
C36 C32 C29 119.9(11) . . ?
C36 C32 C33 117.5(12) . . ?
N5 C49 H49 118.8 . . ?
N5 C49 C48 122.4(11) . . ?
C48 C49 H49 118.8 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.5(10) . . ?
C24 C25 H25 120.3 . . ?
C43 C38 C37 120.4(10) . . ?
C39 C38 C37 118.1(10) . . ?
C39 C38 C43 121.4(10) . . ?
C16 N2 C17 115.3(16) . . ?
C54 C50 C47 121.5(11) . . ?
C54 C50 C51 116.2(12) . . ?
C51 C50 C47 122.0(12) . . ?
C47 C46 H46 118.9 . . ?
C47 C46 C45 122.2(12) . . ?
C45 C46 H46 118.9 . . ?
C46 C47 C50 120.1(11) . . ?
C46 C47 C48 116.7(12) . . ?
C48 C47 C50 123.1(12) . . ?
N33 C97 N26 113.9(9) . . ?
N33 C97 H97 110.8 . . ?
N33 C97 C98 105.1(9) . . ?
N26 C97 H97 110.8 . . ?
N26 C97 C98 105.2(8) . . ?
C98 C97 H97 110.8 . . ?
N1 C13 C12 122.0(11) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C38 C43 H43 120.5 . . ?
C38 C43 C42 118.9(10) . . ?
C42 C43 H43 120.5 . . ?
N6 C53 H53 119.3 . . ?
C54 C53 N6 121.4(13) . . ?
C54 C53 H53 119.3 . . ?
C12 C11 C14 121.3(13) . . ?
C10 C11 C12 116.0(11) . . ?
C10 C11 C14 122.6(13) . . ?
N37 C80 H80A 108.4 . . ?
N37 C80 H80B 108.4 . . ?
N23 C80 N37 115.5(9) . . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C5 114.2(9) . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
N25 C98 C97 102.3(9) . . ?
N25 C98 H98 112.4 . . ?
N34 C98 N25 113.6(9) . . ?
N34 C98 C97 102.9(9) . . ?
N34 C98 H98 112.4 . . ?
C97 C98 H98 112.4 . . ?
N24 C81 N23 107.8(10) . . ?
O27 C81 N23 124.6(12) . . ?
O27 C81 N24 127.5(12) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(11) . . ?
N29 C87 N30 107.7(10) . . ?
O30 C87 N29 127.5(12) . . ?
O30 C87 N30 124.5(12) . . ?
C7 C6 H6 121.0 . . ?
C7 C6 C5 117.9(11) . . ?
C5 C6 H6 121.0 . . ?
C2 C7 C6 122.6(11) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(10) . . ?
C5 C4 H4 119.7 . . ?
N31 C90 N32 108.3(9) . . ?
O31 C90 N32 127.2(11) . . ?
O31 C90 N31 124.5(11) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 114.0(9) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.6 . . ?
N25 C83 N26 109.2(10) . . ?
O28 C83 N26 123.1(11) . . ?
O28 C83 N25 127.6(11) . . ?
C31 C30 H30 118.3 . . ?
C31 C30 C29 123.3(12) . . ?
C29 C30 H30 118.3 . . ?
N35 C99 H99 111.7 . . ?
N35 C99 C100 103.4(10) . . ?
N24 C99 N35 114.4(10) . . ?
N24 C99 H99 111.7 . . ?
N24 C99 C100 103.4(9) . . ?
C100 C99 H99 111.7 . . ?
O29 C85 N28 125.4(11) . . ?
O29 C85 N27 125.1(10) . . ?
N27 C85 N28 109.5(9) . . ?
N3 C31 H31 119.9 . . ?
C30 C31 N3 120.1(11) . . ?
C30 C31 H31 119.9 . . ?
C50 C54 H54 119.4 . . ?
C53 C54 C50 121.2(12) . . ?
C53 C54 H54 119.4 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(11) . . ?
C4 C3 H3 119.6 . . ?
C28 C29 C32 118.7(10) . . ?
C30 C29 C32 124.3(11) . . ?
C30 C29 C28 117.0(11) . . ?
N29 C101 N38 116.1(9) . . ?
N29 C101 H101 111.3 . . ?
N29 C101 C102 103.9(8) . . ?
N38 C101 H101 111.3 . . ?
N38 C101 C102 102.2(9) . . ?
C102 C101 H101 111.3 . . ?
N6 C52 H52 116.6 . . ?
N6 C52 C51 126.8(14) . . ?
C51 C52 H52 116.6 . . ?
C49 C48 C47 118.5(12) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N5 C45 C46 120.2(13) . . ?
N5 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
N35 C93 H93A 108.7 7_556 . ?
N35 C93 H93B 108.7 7_556 . ?
N34 C93 N35 114.1(10) . 7_556 ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
N3 C27 C28 120.9(11) . . ?
N3 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
N37 C102 N30 114.8(9) . . ?
N37 C102 C101 104.8(9) . . ?
N37 C102 H102 111.5 . . ?
N30 C102 C101 102.2(9) . . ?
N30 C102 H102 111.5 . . ?
C101 C102 H102 111.5 . . ?
O25 C63 N16 128.0(16) . . ?
O25 C63 N15 124.7(17) . . ?
N16 C63 N15 107.0(12) . . ?
N25 C82 H82A 108.9 7_556 . ?
N25 C82 H82B 108.9 7_556 . ?
N24 C82 N25 113.3(9) . 7_556 ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N35 C94 N36 106.9(11) . . ?
O33 C94 N35 128.0(12) . . ?
O33 C94 N36 125.2(12) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(11) . . ?
C23 C24 H24 120.0 . . ?
N36 C88 N30 113.8(10) . . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
O32 C92 N33 125.3(11) . . ?
O32 C92 N34 126.0(11) . . ?
N33 C92 N34 108.6(10) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(11) . . ?
C41 C42 H42 119.6 . . ?
O18 C55 N7 127.4(16) . . ?
O18 C55 N8 126.2(15) . . ?
N7 C55 N8 106.3(11) . . ?
O21 C61 N14 129.0(18) . . ?
O21 C61 N13 125.6(17) . . ?
N13 C61 N14 105.4(13) . . ?
N11 C59 N12 111.5(14) . . ?
O20 C59 N12 121.1(15) . . ?
O20 C59 N11 127.4(15) . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(14) . . ?
C34 C33 H33 120.2 . . ?
C42 C41 C44 120.1(12) . . ?
C40 C41 C42 118.8(11) . . ?
C40 C41 C44 121.0(12) . . ?
N23 C100 N36 113.0(10) . . ?
N23 C100 C99 103.9(10) . . ?
N23 C100 H100 112.1 . . ?
N36 C100 C99 103.1(10) . . ?
N36 C100 H100 112.1 . . ?
C99 C100 H100 112.1 . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 N5 107.9(10) . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
N33 C91 N32 113.6(9) . . ?
N33 C91 H91A 108.9 . . ?
N33 C91 H91B 108.9 . . ?
N32 C91 H91A 108.9 . . ?
N32 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.1(13) . . ?
C10 C9 H9 119.0 . . ?
C15 C14 C11 120.8(14) . . ?
C18 C14 C11 121.7(14) . . ?
C18 C14 C15 117.5(14) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.3(14) . . ?
C52 C51 H51 120.9 . . ?
C6 C5 C8 120.6(11) . . ?
C4 C5 C8 119.8(10) . . ?
C4 C5 C6 119.5(10) . . ?
N10 C57 N9 108.5(12) . . ?
O19 C57 N10 128.2(14) . . ?
O19 C57 N9 123.2(14) . . ?
N16 C77 H77 111.6 . . ?
N16 C77 C78 102.8(13) . . ?
C78 C77 H77 111.6 . . ?
N13 C77 N16 113.7(12) . . ?
N13 C77 H77 111.6 . . ?
N13 C77 C78 104.9(14) . . ?
N2 C17 H17 118.6 . . ?
N2 C17 C18 123(2) . . ?
C18 C17 H17 118.6 . . ?
H56A C56 H56B 107.5 . . ?
N8 C56 H56A 108.5 . . ?
N8 C56 H56B 108.5 . . ?
N9 C56 H56A 108.5 . . ?
N9 C56 H56B 108.5 . . ?
N9 C56 N8 114.9(11) . . ?
N18 C65 N17 110.0(14) . . ?
O24 C65 N18 126.1(17) . . ?
O24 C65 N17 123.9(18) . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N13 C60 N12 114.1(12) 5_656 . ?
N13 C60 H60A 108.7 5_656 . ?
N13 C60 H60B 108.7 5_656 . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.5(8) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
O23 C67 N20 126.9(16) . . ?
O23 C67 N19 124.3(16) . . ?
N20 C67 N19 108.7(14) . . ?
C74 C73 H73 111.0 . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.1(12) . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 103.0(13) . . ?
N20 C73 N9 116.2(13) . . ?
C11 C10 C9 120.1(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N14 C78 C77 103.1(12) . . ?
N14 C78 H78 111.5 . . ?
N15 C78 N14 114.0(13) . . ?
N15 C78 C77 104.7(13) . . ?
N15 C78 H78 111.5 . . ?
C77 C78 H78 111.5 . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.3(11) . . ?
C40 C39 H39 120.8 . . ?
N3 C26 H26A 109.3 . . ?
N3 C26 H26B 109.3 . . ?
N3 C26 C23 111.7(9) . . ?
H26A C26 H26B 107.9 . . ?
C23 C26 H26A 109.3 . . ?
C23 C26 H26B 109.3 . . ?
N7 C71 H71 110.7 . . ?
N7 C71 C72 103.2(11) . . ?
N22 C71 N7 115.3(12) . . ?
N22 C71 H71 110.7 . . ?
N22 C71 C72 105.9(13) . . ?
C72 C71 H71 110.7 . . ?
N4 C35 H35 117.7 . . ?
N4 C35 C36 124.6(16) . . ?
C36 C35 H35 117.7 . . ?
C71 C72 H72 111.6 . . ?
N21 C72 C71 102.0(13) . . ?
N21 C72 H72 111.6 . . ?
N21 C72 N8 115.4(12) . . ?
N8 C72 C71 104.0(13) . . ?
N8 C72 H72 111.6 . . ?
O22 C69 N22 127.6(18) . . ?
O22 C69 N21 124.8(18) . . ?
N21 C69 N22 107.4(14) . . ?
N10 C74 C73 102.4(12) . . ?
N10 C74 H74 112.1 . . ?
C73 C74 H74 112.1 . . ?
N19 C74 N10 113.5(12) . . ?
N19 C74 C73 103.9(13) . . ?
N19 C74 H74 112.1 . . ?
C14 C15 H15 121.9 . . ?
C14 C15 C16 116.2(17) . . ?
C16 C15 H15 121.9 . . ?
N7 C62 N15 116.3(11) . . ?
N7 C62 H62A 108.2 . . ?
N7 C62 H62B 108.2 . . ?
N15 C62 H62A 108.2 . . ?
N15 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
C32 C36 C35 117.1(15) . . ?
C32 C36 H36 121.4 . . ?
C35 C36 H36 121.4 . . ?
N18 C75 N11 115.6(12) . . ?
N18 C75 H75 111.5 . . ?
N18 C75 C76 104.5(13) . . ?
N11 C75 H75 111.5 . . ?
N11 C75 C76 101.7(13) . . ?
C76 C75 H75 111.5 . . ?
N4 C34 C33 123.0(14) . . ?
N4 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N17 C64 H64A 109.3 . . ?
N17 C64 H64B 109.3 . . ?
N16 C64 N17 111.7(13) 5_656 . ?
N16 C64 H64A 109.3 5_656 . ?
N16 C64 H64B 109.3 5_656 . ?
H64A C64 H64B 107.9 . . ?
N14 C70 N22 114.4(12) . . ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
N22 C70 H70A 108.7 . . ?
N22 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C41 C40 C39 121.8(13) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C14 C18 C17 121.1(18) . . ?
C14 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N18 C66 H66A 109.0 . . ?
N18 C66 H66B 109.0 . . ?
N18 C66 N19 112.8(13) . . ?
H66A C66 H66B 107.8 . . ?
N19 C66 H66A 109.0 . . ?
N19 C66 H66B 109.0 . . ?
N2 C16 C15 126.9(18) . . ?
N2 C16 H16 116.6 . . ?
C15 C16 H16 116.6 . . ?
N10 C58 N11 114.2(12) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
H68A C68 H68B 107.1 . . ?
N21 C68 H68A 107.7 . . ?
N21 C68 H68B 107.7 . . ?
N20 C68 H68A 107.7 . . ?
N20 C68 H68B 107.7 . . ?
N20 C68 N21 118.5(13) . . ?
N17 C76 C75 103.7(12) . . ?
N17 C76 H76 110.7 . . ?
N12 C76 N17 115.6(14) . . ?
N12 C76 C75 104.9(13) . . ?
N12 C76 H76 110.7 . . ?
C75 C76 H76 110.7 . . ?
C61 N13 C77 113.4(15) . . ?
C61 N13 C60 121.6(13) . 5_656 ?
C60 N13 C77 122.4(16) 5_656 . ?
C72 N21 C68 122.6(16) . . ?
C69 N21 C72 112.5(15) . . ?
C69 N21 C68 124.9(14) . . ?
C55 N8 C56 122.6(10) . . ?
C55 N8 C72 112.4(13) . . ?
C72 N8 C56 122.2(13) . . ?
C57 N9 C56 122.4(11) . . ?
C57 N9 C73 112.2(13) . . ?
C56 N9 C73 121.2(12) . . ?
C67 N20 C73 112.6(14) . . ?
C67 N20 C68 122.4(14) . . ?
C68 N20 C73 124.1(15) . . ?
C67 N19 C74 111.1(14) . . ?
C67 N19 C66 122.6(14) . . ?
C74 N19 C66 125.3(14) . . ?
C22 C23 C24 120.2(9) . . ?
C22 C23 C26 119.4(9) . . ?
C24 C23 C26 120.1(10) . . ?
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 3.7184(6) . ?
U1 O12 2.449(7) . ?
U1 O7 2.259(6) . ?
U1 O10 2.395(7) . ?
U1 O8 2.339(7) . ?
U1 O2 1.778(7) . ?
U1 O16 2.491(7) . ?
U1 O1 1.780(7) . ?
U2 U3 3.6994(6) . ?
U2 O13 2.346(7) . ?
U2 O14 2.510(7) . ?
U2 O7 2.235(6) . ?
U2 O15 2.481(8) . ?
U2 O3 1.777(8) . ?
U2 O9 2.305(7) . ?
U2 O4 1.732(7) . ?
U2 C37 2.875(10) . ?
U3 O7 2.278(6) . ?
U3 O8 2.304(7) . ?
U3 O5 1.776(10) . ?
U3 O6 1.761(9) . ?
U3 O9 2.358(7) . ?
U3 O18 2.481(8) . ?
U3 O17 2.763(12) . ?
O32 C92 1.243(13) . ?
O13 C19 1.328(10) . ?
O21 C61 1.181(17) . ?
O14 C37 1.278(12) . ?
O25 C63 1.225(16) . ?
O12 C19 1.270(10) . ?
O10 C1 1.278(14) . ?
O15 C37 1.264(12) . ?
O16 H16A 0.8790 . ?
O16 H16B 0.8778 . ?
C19 C20 1.402(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(14) . ?
C22 C23 1.379(14) . ?
O18 C55 1.192(14) . ?
N1 C13 1.300(15) . ?
N1 C8 1.500(14) . ?
N1 C9 1.324(15) . ?
N35 C99 1.451(15) . ?
N35 C93 1.465(15) 7_556 ?
N35 C94 1.373(16) . ?
N28 C95 1.458(13) . ?
N28 C86 1.454(13) . ?
N28 C85 1.369(13) . ?
O26 C79 1.228(13) . ?
N3 C31 1.360(14) . ?
N3 C27 1.350(14) . ?
N3 C26 1.477(14) . ?
N33 C97 1.428(13) . ?
N33 C92 1.355(14) . ?
N33 C91 1.433(14) . ?
N32 C96 1.468(13) . ?
N32 C90 1.376(13) . ?
N32 C91 1.452(14) . ?
O29 C85 1.247(13) . ?
N31 C95 1.426(13) . ?
N31 C89 1.442(14) . ?
N31 C90 1.376(14) . ?
N29 C87 1.341(14) . ?
N29 C86 1.446(15) . ?
N29 C101 1.434(13) . ?
O31 C90 1.207(12) . ?
O33 C94 1.219(15) . ?
N26 C97 1.453(13) . ?
N26 C83 1.393(14) . ?
N26 C84 1.451(14) . ?
N5 C49 1.313(17) . ?
N5 C45 1.328(15) . ?
N5 C44 1.524(16) . ?
N25 C98 1.464(14) . ?
N25 C83 1.329(15) . ?
N25 C82 1.454(14) 7_556 ?
N4 C35 1.29(2) . ?
N4 C34 1.31(2) . ?
O11 C1 1.227(14) . ?
N37 C79 1.366(14) . ?
N37 C80 1.440(14) . ?
N37 C102 1.422(15) . ?
N10 C57 1.351(18) . ?
N10 C74 1.484(18) . ?
N10 C58 1.402(19) . ?
N23 C80 1.416(14) . ?
N23 C81 1.396(15) . ?
N23 C100 1.441(15) . ?
N18 C65 1.38(2) . ?
N18 C75 1.459(18) . ?
N18 C66 1.40(2) . ?
N17 C65 1.39(2) . ?
N17 C64 1.47(2) . ?
N17 C76 1.484(19) . ?
O19 C57 1.214(15) . ?
N34 C98 1.433(14) . ?
N34 C93 1.428(15) . ?
N34 C92 1.373(15) . ?
N12 C59 1.347(18) . ?
N12 C60 1.47(2) . ?
N12 C76 1.431(19) . ?
N11 C59 1.339(18) . ?
N11 C75 1.476(18) . ?
N11 C58 1.46(2) . ?
O28 C83 1.237(13) . ?
N24 C81 1.358(15) . ?
N24 C99 1.440(15) . ?
N24 C82 1.427(15) . ?
N27 C96 1.452(13) . ?
N27 C85 1.335(14) . ?
N27 C84 1.438(13) . ?
O23 C67 1.266(17) . ?
N38 C79 1.382(14) . ?
N38 C89 1.427(13) . ?
N38 C101 1.459(14) . ?
N36 C94 1.387(16) . ?
N36 C88 1.421(14) . ?
N36 C100 1.477(16) . ?
N30 C87 1.397(15) . ?
N30 C102 1.463(14) . ?
N30 C88 1.436(15) . ?
C37 C38 1.526(13) . ?
N14 C61 1.406(19) . ?
N14 C78 1.460(18) . ?
N14 C70 1.40(2) . ?
O22 C69 1.224(17) . ?
O20 C59 1.230(17) . ?
O30 C87 1.222(13) . ?
O27 C81 1.197(14) . ?
N6 C53 1.370(17) . ?
N6 C52 1.296(18) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8499 . ?
C96 H96 0.9800 . ?
C96 C95 1.510(15) . ?
N7 C55 1.367(17) . ?
N7 C71 1.451(16) . ?
N7 C62 1.42(2) . ?
N16 C63 1.36(2) . ?
N16 C77 1.443(17) . ?
N16 C64 1.45(2) 5_656 ?
N15 C63 1.374(19) . ?
N15 C78 1.419(17) . ?
N15 C62 1.46(2) . ?
N22 C71 1.407(17) . ?
N22 C69 1.37(2) . ?
N22 C70 1.43(2) . ?
C1 C2 1.505(14) . ?
C20 C21 1.398(13) . ?
C20 C25 1.391(14) . ?
C95 H95 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.380(16) . ?
C12 C11 1.389(17) . ?
C21 H21 0.9300 . ?
C2 C7 1.341(14) . ?
C2 C3 1.398(15) . ?
C32 C29 1.481(16) . ?
C32 C33 1.399(16) . ?
C32 C36 1.382(19) . ?
C49 H49 0.9300 . ?
C49 C48 1.370(18) . ?
C25 H25 0.9300 . ?
C25 C24 1.386(15) . ?
C38 C43 1.362(15) . ?
C38 C39 1.361(16) . ?
O24 C65 1.232(17) . ?
N2 C17 1.33(3) . ?
N2 C16 1.29(2) . ?
C50 C47 1.464(17) . ?
C50 C54 1.376(16) . ?
C50 C51 1.403(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.354(17) . ?
C46 C45 1.357(18) . ?
C47 C48 1.405(16) . ?
C97 H97 0.9800 . ?
C97 C98 1.523(15) . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.385(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.366(18) . ?
C11 C14 1.467(17) . ?
C11 C10 1.366(19) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.520(14) . ?
C98 H98 0.9800 . ?
C28 H28 0.9300 . ?
C28 C29 1.405(17) . ?
C28 C27 1.373(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(15) . ?
C6 C5 1.407(16) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.367(15) . ?
C4 C5 1.367(16) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C31 1.324(16) . ?
C30 C29 1.355(15) . ?
C99 H99 0.9800 . ?
C99 C100 1.545(17) . ?
C31 H31 0.9300 . ?
C54 H54 0.9300 . ?
C3 H3 0.9300 . ?
C101 H101 0.9800 . ?
C101 C102 1.558(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.343(19) . ?
C48 H48 0.9300 . ?
C45 H45 0.9300 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C27 H27 0.9300 . ?
C102 H102 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.389(15) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C41 1.373(17) . ?
C55 N8 1.367(19) . ?
C61 N13 1.39(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.401(19) . ?
C41 C44 1.493(16) . ?
C41 C40 1.348(18) . ?
C100 H100 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.386(18) . ?
C14 C15 1.376(19) . ?
C14 C18 1.36(2) . ?
C51 H51 0.9300 . ?
C57 N9 1.393(17) . ?
C77 H77 0.9800 . ?
C77 C78 1.51(2) . ?
C77 N13 1.431(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.504(19) . ?
C56 N9 1.397(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 N13 1.40(2) 5_656 ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C67 N20 1.36(2) . ?
C67 N19 1.380(19) . ?
C73 H73 0.9800 . ?
C73 C74 1.56(2) . ?
C73 N9 1.443(16) . ?
C73 N20 1.423(18) . ?
C10 H10 0.9300 . ?
C78 H78 0.9800 . ?
C39 H39 0.9300 . ?
C39 C40 1.389(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.541(14) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.44(2) . ?
C72 H72 0.9800 . ?
C72 N21 1.437(18) . ?
C72 N8 1.441(16) . ?
C69 N21 1.34(2) . ?
C74 H74 0.9800 . ?
C74 N19 1.423(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C36 H36 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C34 H34 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C40 H40 0.9300 . ?
C18 H18 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.48(2) . ?
C16 H16 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 N21 1.45(2) . ?
C68 N20 1.38(2) . ?
C76 H76 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -35.4(14) . . . . ?
U1 O12 C19 C20 147.4(8) . . . . ?
U1 O10 C1 O11 0.9(19) . . . . ?
U1 O10 C1 C2 179.3(7) . . . . ?
U2 O13 C19 O12 -31.5(12) . . . . ?
U2 O13 C19 C20 145.8(7) . . . . ?
U2 O14 C37 O15 -0.9(10) . . . . ?
U2 O14 C37 C38 174.2(8) . . . . ?
U2 O15 C37 O14 0.9(10) . . . . ?
U2 O15 C37 C38 -174.3(8) . . . . ?
U3 O18 C55 N7 -91.8(15) . . . . ?
U3 O18 C55 N8 87.4(15) . . . . ?
O13 C19 C20 C21 -21.0(14) . . . . ?
O13 C19 C20 C25 154.1(9) . . . . ?
O21 C61 N13 C77 -177.2(13) . . . . ?
O21 C61 N13 C60 -15(2) . . . 5_656 ?
O14 C37 C38 C43 -4.3(16) . . . . ?
O14 C37 C38 C39 177.4(11) . . . . ?
O12 C19 C20 C21 156.1(10) . . . . ?
O12 C19 C20 C25 -28.8(14) . . . . ?
O10 C1 C2 C7 2.2(17) . . . . ?
O10 C1 C2 C3 -175.3(11) . . . . ?
O15 C37 C38 C43 170.9(11) . . . . ?
O15 C37 C38 C39 -7.3(16) . . . . ?
C19 C20 C21 C22 174.2(9) . . . . ?
C19 C20 C25 C24 -173.1(10) . . . . ?
O18 C55 N8 C56 -9.7(19) . . . . ?
O18 C55 N8 C72 -171.1(12) . . . . ?
N1 C8 C5 C6 80.4(14) . . . . ?
N1 C8 C5 C4 -101.5(13) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
N35 C99 C100 N23 -120.8(10) . . . . ?
N35 C99 C100 N36 -2.7(12) . . . . ?
N3 C26 C23 C22 -82.3(13) . . . . ?
N3 C26 C23 C24 104.7(13) . . . . ?
N33 C97 C98 N25 116.4(9) . . . . ?
N33 C97 C98 N34 -1.7(11) . . . . ?
N32 C96 C95 N28 -118.4(8) . . . . ?
N32 C96 C95 N31 2.1(10) . . . . ?
N29 C101 C102 N37 123.4(9) . . . . ?
N29 C101 C102 N30 3.4(11) . . . . ?
N26 C97 C98 N25 -4.2(10) . . . . ?
N26 C97 C98 N34 -122.3(9) . . . . ?
N5 C49 C48 C47 -1.8(18) . . . . ?
N4 C35 C36 C32 -4(3) . . . . ?
O11 C1 C2 C7 -179.4(12) . . . . ?
O11 C1 C2 C3 3.2(19) . . . . ?
N10 C57 N9 C56 -162.7(13) . . . . ?
N10 C57 N9 C73 -5.5(16) . . . . ?
N10 C74 N19 C67 117.7(14) . . . . ?
N10 C74 N19 C66 -73.7(18) . . . . ?
N18 C75 C76 N17 1.9(15) . . . . ?
N18 C75 C76 N12 -119.8(12) . . . . ?
N18 C66 N19 C67 -109.9(16) . . . . ?
N18 C66 N19 C74 82.7(19) . . . . ?
O19 C57 N9 C56 13(2) . . . . ?
O19 C57 N9 C73 170.1(13) . . . . ?
N11 C75 C76 N17 122.5(12) . . . . ?
N11 C75 C76 N12 0.8(14) . . . . ?
N24 C99 C100 N23 -1.3(12) . . . . ?
N24 C99 C100 N36 116.8(10) . . . . ?
N27 C96 C95 N28 0.9(10) . . . . ?
N27 C96 C95 N31 121.4(9) . . . . ?
O23 C67 N20 C73 -175.7(13) . . . . ?
O23 C67 N20 C68 -6(2) . . . . ?
O23 C67 N19 C74 173.3(13) . . . . ?
O23 C67 N19 C66 4(2) . . . . ?
N38 C101 C102 N37 2.3(10) . . . . ?
N38 C101 C102 N30 -117.7(9) . . . . ?
C37 C38 C43 C42 -179.1(11) . . . . ?
C37 C38 C39 C40 178.7(12) . . . . ?
N14 C61 N13 C77 2.8(15) . . . . ?
N14 C61 N13 C60 164.8(12) . . . 5_656 ?
O22 C69 N21 C72 -174.0(13) . . . . ?
O22 C69 N21 C68 9(2) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N6 C52 C51 C50 -5(2) . . . . ?
C96 N32 C90 N31 3.6(12) . . . . ?
C96 N32 C90 O31 -173.9(11) . . . . ?
C96 N32 C91 N33 -84.0(12) . . . . ?
C96 N27 C85 N28 -4.9(12) . . . . ?
C96 N27 C85 O29 174.0(10) . . . . ?
C96 N27 C84 N26 77.6(13) . . . . ?
N7 C55 N8 C56 169.7(11) . . . . ?
N7 C55 N8 C72 8.2(14) . . . . ?
N7 C71 C72 N21 129.9(11) . . . . ?
N7 C71 C72 N8 9.6(14) . . . . ?
N16 C77 C78 N14 112.2(11) . . . . ?
N16 C77 C78 N15 -7.3(14) . . . . ?
N16 C77 N13 C61 -108.7(16) . . . . ?
N16 C77 N13 C60 89.4(18) . . . 5_656 ?
N22 C71 C72 N21 8.3(13) . . . . ?
N22 C71 C72 N8 -112.1(11) . . . . ?
N22 C69 N21 C72 10.8(15) . . . . ?
N22 C69 N21 C68 -166.2(12) . . . . ?
C1 C2 C7 C6 -178.0(11) . . . . ?
C1 C2 C3 C4 177.9(11) . . . . ?
C20 C25 C24 C23 -3.2(18) . . . . ?
C95 N28 C86 N29 -83.0(13) . . . . ?
C95 N28 C85 O29 -173.4(10) . . . . ?
C95 N28 C85 N27 5.5(12) . . . . ?
C95 N31 C89 N38 84.0(13) . . . . ?
C95 N31 C90 N32 -2.1(12) . . . . ?
C95 N31 C90 O31 175.4(11) . . . . ?
C79 N37 C80 N23 -111.0(12) . . . . ?
C79 N37 C102 N30 111.2(11) . . . . ?
C79 N37 C102 C101 -0.1(12) . . . . ?
C79 N38 C89 N31 119.2(11) . . . . ?
C79 N38 C101 N29 -116.2(10) . . . . ?
C79 N38 C101 C102 -3.9(11) . . . . ?
C89 N31 C95 N28 -80.3(12) . . . . ?
C89 N31 C95 C96 166.1(9) . . . . ?
C89 N31 C90 N32 -169.0(9) . . . . ?
C89 N31 C90 O31 8.6(17) . . . . ?
C89 N38 C79 O26 -15.2(17) . . . . ?
C89 N38 C79 N37 163.4(9) . . . . ?
C89 N38 C101 N29 84.5(12) . . . . ?
C89 N38 C101 C102 -163.3(9) . . . . ?
C12 C11 C14 C15 -158.6(13) . . . . ?
C12 C11 C14 C18 19(2) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C21 C22 C23 C24 -1.7(16) . . . . ?
C21 C22 C23 C26 -174.6(10) . . . . ?
C21 C20 C25 C24 2.1(16) . . . . ?
C32 C33 C34 N4 -5(2) . . . . ?
C49 N5 C45 C46 0.6(18) . . . . ?
C49 N5 C44 C41 -81.7(15) . . . . ?
C25 C20 C21 C22 -0.8(16) . . . . ?
C25 C24 C23 C22 3.0(18) . . . . ?
C25 C24 C23 C26 175.9(11) . . . . ?
C38 C43 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
N2 C17 C18 C14 0(3) . . . . ?
C50 C47 C48 C49 -177.4(11) . . . . ?
C46 C47 C48 C49 1.8(17) . . . . ?
C47 C50 C54 C53 -174.7(13) . . . . ?
C47 C50 C51 C52 177.0(12) . . . . ?
C47 C46 C45 N5 0(2) . . . . ?
C97 N33 C92 O32 177.1(12) . . . . ?
C97 N33 C92 N34 -5.3(13) . . . . ?
C97 N33 C91 N32 76.2(13) . . . . ?
C97 N26 C83 N25 5.6(12) . . . . ?
C97 N26 C83 O28 -177.4(10) . . . . ?
C97 N26 C84 N27 -87.1(12) . . . . ?
C13 N1 C8 C5 -50.6(16) . . . . ?
C13 N1 C9 C10 -2(2) . . . . ?
C13 C12 C11 C14 173.4(11) . . . . ?
C13 C12 C11 C10 -2.5(19) . . . . ?
C43 C38 C39 C40 0(2) . . . . ?
C43 C42 C41 C44 -176.8(13) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C53 N6 C52 C51 5(2) . . . . ?
C11 C12 C13 N1 -1.5(19) . . . . ?
C11 C14 C15 C16 175.7(13) . . . . ?
C11 C14 C18 C17 -175.7(15) . . . . ?
C80 N37 C79 O26 5.7(17) . . . . ?
C80 N37 C79 N38 -172.9(9) . . . . ?
C80 N37 C102 N30 -78.7(14) . . . . ?
C80 N37 C102 C101 170.1(9) . . . . ?
C80 N23 C81 N24 168.2(10) . . . . ?
C80 N23 C81 O27 -8.1(19) . . . . ?
C80 N23 C100 N36 82.9(14) . . . . ?
C80 N23 C100 C99 -166.1(10) . . . . ?
C8 N1 C13 C12 -174.7(11) . . . . ?
C8 N1 C9 C10 176.4(13) . . . . ?
C98 N25 C83 N26 -8.8(12) . . . . ?
C98 N25 C83 O28 174.3(11) . . . . ?
C98 N34 C93 N35 -80.0(15) . . . 7_556 ?
C98 N34 C92 O32 -178.3(12) . . . . ?
C98 N34 C92 N33 4.1(14) . . . . ?
C81 N23 C80 N37 112.6(13) . . . . ?
C81 N23 C100 N36 -111.2(11) . . . . ?
C81 N23 C100 C99 -0.3(13) . . . . ?
C81 N24 C99 N35 114.2(11) . . . . ?
C81 N24 C99 C100 2.5(13) . . . . ?
C81 N24 C82 N25 -111.7(12) . . . 7_556 ?
C87 N29 C86 N28 -109.7(12) . . . . ?
C87 N29 C101 N38 108.0(10) . . . . ?
C87 N29 C101 C102 -3.2(12) . . . . ?
C87 N30 C102 N37 -115.5(11) . . . . ?
C87 N30 C102 C101 -2.7(12) . . . . ?
C87 N30 C88 N36 114.8(13) . . . . ?
C7 C2 C3 C4 0.4(18) . . . . ?
C7 C6 C5 C8 178.8(10) . . . . ?
C7 C6 C5 C4 0.7(17) . . . . ?
C90 N32 C96 N27 -115.5(10) . . . . ?
C90 N32 C96 C95 -3.6(11) . . . . ?
C90 N32 C91 N33 121.6(10) . . . . ?
C90 N31 C95 N28 113.5(10) . . . . ?
C90 N31 C95 C96 -0.1(12) . . . . ?
C90 N31 C89 N38 -111.0(11) . . . . ?
C86 N28 C95 N31 80.1(13) . . . . ?
C86 N28 C95 C96 -165.2(10) . . . . ?
C86 N28 C85 O29 -11.3(17) . . . . ?
C86 N28 C85 N27 167.6(9) . . . . ?
C86 N29 C87 N30 -168.4(9) . . . . ?
C86 N29 C87 O30 6.0(17) . . . . ?
C86 N29 C101 N38 -81.9(12) . . . . ?
C86 N29 C101 C102 166.8(9) . . . . ?
C83 N26 C97 N33 -115.0(10) . . . . ?
C83 N26 C97 C98 -0.4(11) . . . . ?
C83 N26 C84 N27 123.7(11) . . . . ?
C83 N25 C98 N34 118.2(11) . . . . ?
C83 N25 C98 C97 8.1(12) . . . . ?
C99 N35 C94 O33 -177.1(13) . . . . ?
C99 N35 C94 N36 3.6(15) . . . . ?
C99 N24 C81 N23 -2.7(13) . . . . ?
C99 N24 C81 O27 173.4(12) . . . . ?
C99 N24 C82 N25 81.6(15) . . . 7_556 ?
C85 N28 C95 N31 -118.4(10) . . . . ?
C85 N28 C95 C96 -3.8(11) . . . . ?
C85 N28 C86 N29 117.6(11) . . . . ?
C85 N27 C96 N32 113.9(10) . . . . ?
C85 N27 C96 C95 2.4(11) . . . . ?
C85 N27 C84 N26 -117.4(11) . . . . ?
C31 N3 C27 C28 -3.1(19) . . . . ?
C31 N3 C26 C23 -54.9(15) . . . . ?
C31 C30 C29 C32 172.1(13) . . . . ?
C31 C30 C29 C28 -4(2) . . . . ?
C54 C50 C47 C46 131.9(14) . . . . ?
C54 C50 C47 C48 -48.9(18) . . . . ?
C54 C50 C51 C52 3(2) . . . . ?
C3 C2 C7 C6 -0.5(18) . . . . ?
C3 C4 C5 C8 -178.9(11) . . . . ?
C3 C4 C5 C6 -0.8(18) . . . . ?
C29 C32 C33 C34 176.1(13) . . . . ?
C29 C32 C36 C35 -172.0(14) . . . . ?
C29 C28 C27 N3 0(2) . . . . ?
C29 C30 C31 N3 1(2) . . . . ?
C101 N29 C87 N30 1.6(12) . . . . ?
C101 N29 C87 O30 176.0(11) . . . . ?
C101 N29 C86 N28 81.1(13) . . . . ?
C101 N38 C79 O26 -174.5(10) . . . . ?
C101 N38 C79 N37 4.1(12) . . . . ?
C101 N38 C89 N31 -83.6(13) . . . . ?
C52 N6 C53 C54 -2(2) . . . . ?
C45 N5 C49 C48 0.6(18) . . . . ?
C45 N5 C44 C41 90.7(15) . . . . ?
C45 C46 C47 C50 178.4(12) . . . . ?
C45 C46 C47 C48 -0.8(19) . . . . ?
C93 N35 C99 N24 84.1(14) 7_556 . . . ?
C93 N35 C99 C100 -164.2(11) 7_556 . . . ?
C93 N35 C94 O33 -13(2) 7_556 . . . ?
C93 N35 C94 N36 167.9(11) 7_556 . . . ?
C93 N34 C98 N25 80.8(14) . . . . ?
C93 N34 C98 C97 -169.3(10) . . . . ?
C93 N34 C92 O32 -10(2) . . . . ?
C93 N34 C92 N33 171.9(11) . . . . ?
C27 N3 C31 C30 2.2(19) . . . . ?
C27 N3 C26 C23 131.0(11) . . . . ?
C27 C28 C29 C32 -173.3(12) . . . . ?
C27 C28 C29 C30 3.0(19) . . . . ?
C102 N37 C79 O26 176.2(11) . . . . ?
C102 N37 C79 N38 -2.4(12) . . . . ?
C102 N37 C80 N23 79.8(15) . . . . ?
C102 N30 C87 N29 0.9(12) . . . . ?
C102 N30 C87 O30 -173.7(11) . . . . ?
C102 N30 C88 N36 -83.4(15) . . . . ?
C63 N16 C77 C78 12.1(16) . . . . ?
C63 N16 C77 N13 125.0(16) . . . . ?
C63 N15 C78 N14 -111.3(16) . . . . ?
C63 N15 C78 C77 0.6(16) . . . . ?
C63 N15 C62 N7 117.6(15) . . . . ?
C82 N25 C98 N34 -88.6(12) 7_556 . . . ?
C82 N25 C98 C97 161.2(9) 7_556 . . . ?
C82 N25 C83 N26 -161.9(9) 7_556 . . . ?
C82 N25 C83 O28 21.2(18) 7_556 . . . ?
C82 N24 C81 N23 -170.7(10) . . . . ?
C82 N24 C81 O27 5(2) . . . . ?
C82 N24 C99 N35 -78.1(14) . . . . ?
C82 N24 C99 C100 170.2(10) . . . . ?
C94 N35 C99 N24 -112.1(12) . . . . ?
C94 N35 C99 C100 -0.4(14) . . . . ?
C94 N36 C88 N30 -117.3(13) . . . . ?
C94 N36 C100 N23 116.7(12) . . . . ?
C94 N36 C100 C99 5.2(14) . . . . ?
C88 N36 C94 N35 -166.9(11) . . . . ?
C88 N36 C94 O33 14(2) . . . . ?
C88 N36 C100 N23 -82.3(14) . . . . ?
C88 N36 C100 C99 166.2(11) . . . . ?
C88 N30 C87 N29 164.8(10) . . . . ?
C88 N30 C87 O30 -9.8(17) . . . . ?
C88 N30 C102 N37 81.3(14) . . . . ?
C88 N30 C102 C101 -165.9(10) . . . . ?
C92 N33 C97 N26 118.9(10) . . . . ?
C92 N33 C97 C98 4.3(12) . . . . ?
C92 N33 C91 N32 -128.2(11) . . . . ?
C92 N34 C98 N25 -111.2(11) . . . . ?
C92 N34 C98 C97 -1.3(13) . . . . ?
C92 N34 C93 N35 113.5(13) . . . 7_556 ?
C42 C41 C44 N5 106.9(14) . . . . ?
C42 C41 C40 C39 -1(2) . . . . ?
C55 N7 C71 N22 109.6(15) . . . . ?
C55 N7 C71 C72 -5.4(14) . . . . ?
C55 N7 C62 N15 -112.6(14) . . . . ?
C61 N14 C78 N15 122.2(14) . . . . ?
C61 N14 C78 C77 9.3(14) . . . . ?
C61 N14 C70 N22 -128.4(13) . . . . ?
C59 N12 C60 N13 121.0(16) . . . 5_656 ?
C59 N12 C76 N17 -116.5(15) . . . . ?
C59 N12 C76 C75 -3.0(16) . . . . ?
C59 N11 C75 N18 114.1(15) . . . . ?
C59 N11 C75 C76 1.6(15) . . . . ?
C59 N11 C58 N10 -108.4(17) . . . . ?
C33 C32 C29 C28 25.4(18) . . . . ?
C33 C32 C29 C30 -150.6(14) . . . . ?
C33 C32 C36 C35 2(2) . . . . ?
C100 N23 C80 N37 -82.9(15) . . . . ?
C100 N23 C81 N24 1.8(14) . . . . ?
C100 N23 C81 O27 -174.5(12) . . . . ?
C100 N36 C94 N35 -5.5(14) . . . . ?
C100 N36 C94 O33 175.2(13) . . . . ?
C100 N36 C88 N30 83.4(16) . . . . ?
C44 N5 C49 C48 172.8(11) . . . . ?
C44 N5 C45 C46 -171.8(11) . . . . ?
C44 C41 C40 C39 176.3(14) . . . . ?
C91 N33 C97 N26 -83.1(12) . . . . ?
C91 N33 C97 C98 162.2(10) . . . . ?
C91 N33 C92 O32 19.0(19) . . . . ?
C91 N33 C92 N34 -163.4(10) . . . . ?
C91 N32 C96 N27 88.2(12) . . . . ?
C91 N32 C96 C95 -159.9(9) . . . . ?
C91 N32 C90 N31 161.3(9) . . . . ?
C91 N32 C90 O31 -16.2(17) . . . . ?
C9 N1 C13 C12 3.9(18) . . . . ?
C9 N1 C8 C5 130.8(12) . . . . ?
C14 C11 C10 C9 -171.8(13) . . . . ?
C14 C15 C16 N2 0(3) . . . . ?
C51 C50 C47 C46 -42.0(18) . . . . ?
C51 C50 C47 C48 137.1(13) . . . . ?
C51 C50 C54 C53 0(2) . . . . ?
C5 C6 C7 C2 -0.1(18) . . . . ?
C5 C4 C3 C2 0.2(19) . . . . ?
C57 N10 C74 C73 -3.3(15) . . . . ?
C57 N10 C74 N19 -114.7(15) . . . . ?
C57 N10 C58 N11 109.8(15) . . . . ?
C77 N16 C63 O25 173.8(15) . . . . ?
C77 N16 C63 N15 -12.2(17) . . . . ?
C17 N2 C16 C15 2(3) . . . . ?
C65 N18 C75 N11 -116.4(15) . . . . ?
C65 N18 C75 C76 -5.6(16) . . . . ?
C65 N18 C66 N19 111.8(17) . . . . ?
C65 N17 C64 N16 -125.7(16) . . . 5_656 ?
C65 N17 C76 N12 116.4(15) . . . . ?
C65 N17 C76 C75 2.2(16) . . . . ?
C60 N12 C59 N11 163.0(14) . . . . ?
C60 N12 C59 O20 -17(2) . . . . ?
C60 N12 C76 N17 83.4(17) . . . . ?
C60 N12 C76 C75 -163.1(13) . . . . ?
C84 N26 C97 N33 92.3(11) . . . . ?
C84 N26 C97 C98 -153.2(9) . . . . ?
C84 N26 C83 N25 158.0(9) . . . . ?
C84 N26 C83 O28 -25.0(16) . . . . ?
C84 N27 C96 N32 -79.4(12) . . . . ?
C84 N27 C96 C95 169.0(9) . . . . ?
C84 N27 C85 N28 -171.4(10) . . . . ?
C84 N27 C85 O29 7.5(17) . . . . ?
C73 C74 N19 C67 7.3(15) . . . . ?
C73 C74 N19 C66 175.9(13) . . . . ?
C10 C11 C14 C15 17(2) . . . . ?
C10 C11 C14 C18 -165.2(15) . . . . ?
C78 N14 C61 O21 172.2(14) . . . . ?
C78 N14 C61 N13 -7.8(14) . . . . ?
C78 N14 C70 N22 78.8(19) . . . . ?
C78 N15 C63 O25 -178.8(14) . . . . ?
C78 N15 C63 N16 6.9(17) . . . . ?
C78 N15 C62 N7 -80.8(18) . . . . ?
C78 C77 N13 C61 2.8(15) . . . . ?
C78 C77 N13 C60 -159.0(12) . . . 5_656 ?
C39 C38 C43 C42 -1(2) . . . . ?
C26 N3 C31 C30 -171.9(12) . . . . ?
C26 N3 C27 C28 171.1(12) . . . . ?
C71 N7 C55 O18 178.0(12) . . . . ?
C71 N7 C55 N8 -1.4(14) . . . . ?
C71 N7 C62 N15 74.6(18) . . . . ?
C71 N22 C69 O22 -179.8(13) . . . . ?
C71 N22 C69 N21 -4.8(15) . . . . ?
C71 N22 C70 N14 -82.6(18) . . . . ?
C71 C72 N21 C69 -11.9(14) . . . . ?
C71 C72 N21 C68 165.2(12) . . . . ?
C71 C72 N8 C55 -11.4(15) . . . . ?
C71 C72 N8 C56 -172.9(11) . . . . ?
C35 N4 C34 C33 2(3) . . . . ?
C69 N22 C71 N7 -116.1(14) . . . . ?
C69 N22 C71 C72 -2.6(14) . . . . ?
C69 N22 C70 N14 119.2(15) . . . . ?
C74 N10 C57 O19 -169.9(13) . . . . ?
C74 N10 C57 N9 5.5(15) . . . . ?
C74 N10 C58 N11 -90.4(17) . . . . ?
C74 C73 N9 C57 3.3(15) . . . . ?
C74 C73 N9 C56 160.8(13) . . . . ?
C74 C73 N20 C67 -1.6(15) . . . . ?
C74 C73 N20 C68 -170.8(15) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C62 N7 C55 O18 4(2) . . . . ?
C62 N7 C55 N8 -175.2(12) . . . . ?
C62 N7 C71 N22 -77.0(18) . . . . ?
C62 N7 C71 C72 167.9(13) . . . . ?
C62 N15 C63 O25 -16(2) . . . . ?
C62 N15 C63 N16 170.1(13) . . . . ?
C62 N15 C78 N14 85.1(17) . . . . ?
C62 N15 C78 C77 -163.0(13) . . . . ?
C36 C32 C29 C28 -161.3(13) . . . . ?
C36 C32 C29 C30 22.7(19) . . . . ?
C36 C32 C33 C34 3(2) . . . . ?
C75 N18 C65 N17 7.3(17) . . . . ?
C75 N18 C65 O24 -174.9(14) . . . . ?
C75 N18 C66 N19 -91.7(18) . . . . ?
C75 N11 C59 N12 -3.7(16) . . . . ?
C75 N11 C59 O20 176.3(13) . . . . ?
C75 N11 C58 N10 77.3(17) . . . . ?
C34 N4 C35 C36 2(3) . . . . ?
C64 N17 C65 N18 -165.2(14) . . . . ?
C64 N17 C65 O24 17(2) . . . . ?
C64 N17 C76 N12 -85.1(19) . . . . ?
C64 N17 C76 C75 160.7(14) . . . . ?
C64 N16 C63 O25 24(2) 5_656 . . . ?
C64 N16 C63 N15 -161.5(13) 5_656 . . . ?
C64 N16 C77 C78 159.3(13) 5_656 . . . ?
C64 N16 C77 N13 -87.8(19) 5_656 . . . ?
C70 N14 C61 O21 16(2) . . . . ?
C70 N14 C61 N13 -163.9(13) . . . . ?
C70 N14 C78 N15 -83.8(17) . . . . ?
C70 N14 C78 C77 163.4(13) . . . . ?
C70 N22 C71 N7 83.8(17) . . . . ?
C70 N22 C71 C72 -162.7(13) . . . . ?
C70 N22 C69 O22 -19(2) . . . . ?
C70 N22 C69 N21 156.1(13) . . . . ?
C40 C41 C44 N5 -70.1(19) . . . . ?
C18 C14 C15 C16 -2(2) . . . . ?
C66 N18 C65 N17 166.0(14) . . . . ?
C66 N18 C65 O24 -16(2) . . . . ?
C66 N18 C75 N11 84.6(18) . . . . ?
C66 N18 C75 C76 -164.6(14) . . . . ?
C16 N2 C17 C18 -2(3) . . . . ?
C58 N10 C57 O19 -8(2) . . . . ?
C58 N10 C57 N9 167.5(12) . . . . ?
C58 N10 C74 C73 -164.7(13) . . . . ?
C58 N10 C74 N19 84.0(17) . . . . ?
C58 N11 C59 N12 -178.6(12) . . . . ?
C58 N11 C59 O20 1(2) . . . . ?
C58 N11 C75 N18 -71.0(18) . . . . ?
C58 N11 C75 C76 176.5(12) . . . . ?
C76 N17 C65 N18 -5.9(17) . . . . ?
C76 N17 C65 O24 176.3(14) . . . . ?
C76 N17 C64 N16 78(2) . . . 5_656 ?
C76 N12 C59 N11 4.3(16) . . . . ?
C76 N12 C59 O20 -175.7(13) . . . . ?
C76 N12 C60 N13 -82.0(19) . . . 5_656 ?
N13 C77 C78 N14 -7.0(13) . . . . ?
N13 C77 C78 N15 -126.5(12) . . . . ?
N21 C72 N8 C55 -122.2(15) . . . . ?
N21 C72 N8 C56 76.2(18) . . . . ?
N21 C68 N20 C67 115.3(18) . . . . ?
N21 C68 N20 C73 -77(2) . . . . ?
N8 C56 N9 C57 -116.7(14) . . . . ?
N8 C56 N9 C73 88.2(16) . . . . ?
N8 C72 N21 C69 100.1(17) . . . . ?
N8 C72 N21 C68 -82.8(18) . . . . ?
N9 C56 N8 C55 121.2(12) . . . . ?
N9 C56 N8 C72 -79.2(15) . . . . ?
N9 C73 C74 N10 0.0(14) . . . . ?
N9 C73 C74 N19 118.3(12) . . . . ?
N9 C73 N20 C67 -114.7(16) . . . . ?
N9 C73 N20 C68 76.1(19) . . . . ?
N20 C67 N19 C74 -8.7(16) . . . . ?
N20 C67 N19 C66 -177.6(13) . . . . ?
N20 C73 C74 N10 -121.7(11) . . . . ?
N20 C73 C74 N19 -3.4(14) . . . . ?
N20 C73 N9 C57 115.8(15) . . . . ?
N20 C73 N9 C56 -86.7(17) . . . . ?
N20 C68 N21 C72 84.1(19) . . . . ?
N20 C68 N21 C69 -99.2(19) . . . . ?
N19 C67 N20 C73 6.3(16) . . . . ?
N19 C67 N20 C68 175.7(14) . . . . ?
C23 C22 C21 C20 0.5(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.943 0.250 988.0 116.2 ?
2 0.000 -0.421 0.750 988.0 115.9 ?
3 0.187 0.335 0.684 51.8 19.8 ?
4 0.187 0.665 0.184 51.8 23.1 ?
5 0.181 0.139 0.411 8.0 0.8 ?
6 0.181 0.861 0.911 8.0 0.8 ?
7 0.500 0.764 0.250 988.0 116.2 ?
8 0.500 -0.061 0.750 988.0 115.9 ?
9 0.313 0.165 0.316 51.8 21.7 ?
10 0.313 0.835 0.816 51.8 18.4 ?
11 0.319 0.361 0.589 8.0 1.2 ?
12 0.319 0.639 0.089 8.0 1.2 ?
13 0.687 0.165 0.184 51.8 23.1 ?
14 0.687 0.835 0.684 51.8 19.8 ?
15 0.681 0.361 0.911 8.0 0.8 ?
16 0.681 0.639 0.411 8.0 0.8 ?
17 0.813 0.335 0.816 51.8 18.4 ?
18 0.813 0.665 0.316 51.8 21.7 ?
19 0.819 0.139 0.089 8.0 1.2 ?
20 0.819 0.861 0.589 8.0 1.2 ?
