# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_U3bcbpy3CB8_170K_B
_database_code_depnum_ccdc_archive 'CCDC 2218693'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.170(3)
_cell_length_b                   17.1438(12)
_cell_length_c                   36.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.806(2)
_cell_angle_gamma                90
_cell_volume                     25006(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.965
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.7391.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            127324
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19967
_reflns_number_total             28315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.931
_refine_diff_density_min         -3.379
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28315
_refine_ls_number_restraints     3798
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      0.988
_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)+(0.0623P)²+880.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_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
C97 \\sim C37 \\sim C20 \\sim C1 \\sim C83 \\sim C21 \\sim C38 \\sim C90 \\sim
C29 \\sim C51 \\sim C12 \\sim C53 \\sim C47 \\sim C93 \\sim C32 \\sim C81 \\sim
C7 \\sim C31 \\sim C8 \\sim C94 \\sim C45 \\sim C95 \\sim C42 \\sim C27 \\sim
C11 \\sim C14 \\sim C52 \\sim C28 \\sim C92 \\sim C41 \\sim C98 \\sim C30 \\sim
C24 \\sim C49 \\sim C25 \\sim C82 \\sim C46 \\sim C80 \\sim C6 \\sim C54 \\sim
C2 \\sim C88 \\sim C84 \\sim C44 \\sim C101 \\sim C79 \\sim C59 \\sim C13 \\sim
C91 \\sim C99 \\sim C36 \\sim C9 \\sim C18 \\sim C96 \\sim C39 \\sim C26 \\sim
C10 \\sim C65 \\sim C15 \\sim C87 \\sim C86 \\sim C85 \\sim C102 \\sim C48
\\sim C100 \\sim C60 \\sim C61 \\sim C33 \\sim C34 \\sim C17 \\sim C40 \\sim
C57 \\sim C63 \\sim C78 \\sim C16 \\sim C69 \\sim C35 \\sim C71 \\sim C77 \\sim
C58 \\sim C72 \\sim C56 \\sim C73 \\sim C70 \\sim C67 \\sim C76 \\sim C74 \\sim
C75 \\sim C89 \\sim C62 \\sim C64 \\sim C66 \\sim C68 \\sim C23 \\sim C22 \\sim
C19 \\sim C43 \\sim C50 \\sim C3 \\sim C4 \\sim C5 \\sim C55: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
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
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O17(H17A,H17B)
4.b Rotating group:
 O16(H16A,H16B)
4.c Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C98(H98), C101(H101), C99(H99), C96(H96), C102(H102),
 C100(H100), C78(H78), C71(H71), C77(H77), C72(H72), C73(H73), C76(H76),
 C74(H74), C75(H75)
4.d Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C8(H8A,H8B), C82(H82A,H82B), C80(H80A,H80B), C88(H88A,H88B),
 C84(H84A,H84B), C44(H44A,H44B), C91(H91A,H91B), C26(H26A,H26B), C86(H86A,H86B),
  C60(H60A,H60B), C58(H58A,H58B), C56(H56A,H56B), C70(H70A,H70B), C89(H89A,
 H89B), C62(H62A,H62B), C64(H64A,H64B), C66(H66A,H66B), C68(H68A,H68B)
4.e Aromatic/amide H refined with riding coordinates:
 C21(H21), C51(H51), C12(H12), C53(H53), C7(H7), C31(H31), C45(H45), C42(H42),
 C27(H27), C52(H52), C28(H28), C30(H30), C24(H24), C49(H49), C25(H25), C46(H46),
  C6(H6), C54(H54), C13(H13), C36(H36), C9(H9), C18(H18), C39(H39), C10(H10),
 C15(H15), C48(H48), C33(H33), C34(H34), C17(H17), C40(H40), C16(H16), C35(H35),
  C22(H22), C43(H43), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33033(2) -0.36079(2) 0.34151(2) 0.02130(9) Uani 1 1 d . . . . .
U2 U 0.34326(2) -0.56711(2) 0.29028(2) 0.02245(9) Uani 1 1 d . . . . .
U3 U 0.40866(2) -0.41801(2) 0.35879(2) 0.04373(14) Uani 1 1 d . . . . .
O18 O 0.45150(19) -0.3145(5) 0.4023(4) 0.061(3) Uani 1 1 d . . . . .
O14 O 0.31252(16) -0.6844(4) 0.2406(2) 0.0266(14) Uani 1 1 d . . . . .
O1 O 0.33327(17) -0.4142(4) 0.3857(2) 0.0312(15) Uani 1 1 d . . . . .
O13 O 0.29372(16) -0.5634(4) 0.2827(2) 0.0282(14) Uani 1 1 d . . . . .
O3 O 0.36071(17) -0.6288(4) 0.3390(2) 0.0331(15) Uani 1 1 d . . . . .
N10 N 0.5496(3) 0.0716(8) 0.7019(5) 0.063(3) Uani 1 1 d . . . . .
N9 N 0.5304(3) 0.1873(7) 0.6684(5) 0.064(3) Uani 1 1 d . . . . .
N11 N 0.5685(3) -0.0603(7) 0.7086(4) 0.061(3) Uani 1 1 d . . . . .
O12 O 0.28265(16) -0.4381(4) 0.2824(2) 0.0282(14) Uani 1 1 d . . . . .
O4 O 0.32322(18) -0.5111(4) 0.2393(3) 0.0341(16) Uani 1 1 d . . . . .
O10 O 0.34123(16) -0.2448(4) 0.3856(2) 0.0268(14) Uani 1 1 d . . . . .
O2 O 0.32497(18) -0.3050(4) 0.2961(2) 0.0293(15) Uani 1 1 d . . . . .
O15 O 0.35946(17) -0.6523(4) 0.2518(3) 0.0338(16) Uani 1 1 d . . . . .
O16 O 0.27790(17) -0.3038(5) 0.3190(3) 0.0379(18) Uani 1 1 d . . . . .
H16A H 0.266427 -0.338274 0.322756 0.057 Uiso 1 1 d R U . . .
H16B H 0.264675 -0.294457 0.288877 0.057 Uiso 1 1 d R U . . .
O9 O 0.39606(19) -0.5332(4) 0.3158(4) 0.054(2) Uani 1 1 d . . . . .
O6 O 0.3936(2) -0.3613(5) 0.3091(3) 0.0486(19) Uani 1 1 d . . . . .
O5 O 0.4280(2) -0.4734(4) 0.4105(3) 0.063(2) Uani 1 1 d . . . . .
O11 O 0.38604(19) -0.2773(4) 0.4553(3) 0.046(2) Uani 1 1 d . . . . .
O28 O 0.23245(18) 0.0205(4) 0.3807(3) 0.0370(17) Uani 1 1 d . . . . .
N26 N 0.2075(2) 0.1191(4) 0.3262(3) 0.0261(16) Uani 1 1 d . . . . .
O29 O 0.30154(17) 0.1516(4) 0.3959(3) 0.0329(16) Uani 1 1 d . . . . .
N33 N 0.1691(2) 0.2270(5) 0.3011(3) 0.0272(17) Uani 1 1 d . . . . .
O26 O 0.27357(19) 0.5455(4) 0.4355(3) 0.0362(17) Uani 1 1 d . . . . .
O31 O 0.20874(19) 0.4291(4) 0.3410(3) 0.0366(17) Uani 1 1 d . . . . .
O27 O 0.29914(19) 0.5652(5) 0.5560(3) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.11337(19) -0.5885(5) 0.1355(3) 0.0306(18) Uani 1 1 d . . . . .
N5 N 0.3177(2) -0.9375(5) 0.0881(3) 0.0345(17) Uani 1 1 d . . . . .
N36 N 0.3832(2) 0.4151(6) 0.5875(3) 0.042(2) Uani 1 1 d . . . . .
O20 O 0.60975(19) -0.0568(5) 0.6992(3) 0.052(2) Uani 1 1 d . . . . .
O30 O 0.3671(2) 0.2679(5) 0.4985(3) 0.046(2) Uani 1 1 d . . . . .
O17 O 0.4579(2) -0.4482(6) 0.3594(4) 0.066(3) Uani 1 1 d . U . . .
H17A H 0.470245 -0.406830 0.367473 0.099 Uiso 1 1 d R U . . .
H17B H 0.470565 -0.482140 0.380833 0.099 Uiso 1 1 d R U . . .
O32 O 0.13509(19) 0.2916(4) 0.3141(3) 0.0389(18) Uani 1 1 d . . . . .
N28 N 0.2934(2) 0.2816(5) 0.3732(3) 0.0270(16) Uani 1 1 d . . . . .
N17 N 0.5182(3) -0.1987(8) 0.6401(5) 0.074(3) Uani 1 1 d . . . . .
N18 N 0.5093(3) -0.0984(8) 0.6690(5) 0.068(3) Uani 1 1 d . . . . .
O33 O 0.3940(2) 0.2915(5) 0.6197(3) 0.050(2) Uani 1 1 d . . . . .
N38 N 0.2995(2) 0.4660(5) 0.4139(3) 0.0298(16) Uani 1 1 d . . . . .
N12 N 0.5761(2) -0.1631(7) 0.6789(4) 0.063(3) Uani 1 1 d . . . . .
N1 N 0.3375(2) 0.0898(5) 0.5053(3) 0.0299(17) Uani 1 1 d . . . . .
N21 N 0.5458(3) -0.2448(7) 0.4198(5) 0.067(3) Uani 1 1 d . . . . .
N34 N 0.1360(2) 0.1568(5) 0.3093(3) 0.0299(18) Uani 1 1 d . . . . .
N8 N 0.4894(2) -0.2876(6) 0.3891(5) 0.065(3) Uani 1 1 d . . . . .
N27 N 0.2506(2) 0.2007(5) 0.3357(3) 0.0264(16) Uani 1 1 d . . . . .
N7 N 0.5066(2) -0.3453(6) 0.4539(5) 0.068(3) Uani 1 1 d . . . . .
N22 N 0.5586(2) -0.2746(6) 0.4880(5) 0.063(2) Uani 1 1 d . . . . .
N32 N 0.2129(2) 0.3099(4) 0.3150(3) 0.0276(17) Uani 1 1 d . . . . .
N15 N 0.5186(3) -0.3363(7) 0.5298(5) 0.076(3) Uani 1 1 d . . . . .
N16 N 0.5207(3) -0.2832(7) 0.5866(5) 0.072(3) Uani 1 1 d . . . . .
N13 N 0.5780(3) -0.2450(6) 0.6272(5) 0.071(3) Uani 1 1 d . . . . .
O19 O 0.5799(2) 0.1458(5) 0.6857(3) 0.056(2) Uani 1 1 d . . . . .
C97 C 0.1743(2) 0.1475(5) 0.2930(3) 0.0252(15) Uani 1 1 d . U . . .
H97 H 0.167553 0.141480 0.261049 0.030 Uiso 1 1 calc R U . . .
O23 O 0.4378(2) 0.0464(6) 0.6094(4) 0.064(3) Uani 1 1 d . . . . .
N29 N 0.3378(2) 0.3553(5) 0.4394(3) 0.0304(16) Uani 1 1 d . . . . .
N24 N 0.3445(2) 0.5088(5) 0.6218(3) 0.0320(18) Uani 1 1 d . . . . .
C37 C 0.3348(2) -0.6980(6) 0.2347(4) 0.0284(16) Uani 1 1 d . U . . .
N37 N 0.3300(2) 0.5123(5) 0.4851(3) 0.0326(17) Uani 1 1 d . . . . .
N23 N 0.3454(2) 0.5241(5) 0.5621(3) 0.0327(18) Uani 1 1 d . . . . .
N25 N 0.1766(2) 0.0504(5) 0.3399(3) 0.0305(18) Uani 1 1 d . . . . .
N30 N 0.3666(2) 0.4001(6) 0.5101(3) 0.0375(19) Uani 1 1 d . . . . .
C20 C 0.2380(2) -0.5278(5) 0.2472(3) 0.0214(15) Uani 1 1 d . U . . .
C1 C 0.3636(2) -0.2307(6) 0.4285(4) 0.0302(18) Uani 1 1 d . U . . .
O21 O 0.6088(2) -0.1789(5) 0.6096(4) 0.085(4) Uani 1 1 d . . . . .
O7 O 0.35627(15) -0.4572(4) 0.3313(3) 0.0316(16) Uani 1 1 d . . . . .
N14 N 0.5721(2) -0.2781(6) 0.5636(5) 0.069(3) Uani 1 1 d . . . . .
N4 N -0.0229(3) -0.5145(7) -0.0941(4) 0.057(3) Uani 1 1 d . . . . .
N31 N 0.2560(2) 0.3929(5) 0.3480(3) 0.0289(17) Uani 1 1 d . . . . .
C83 C 0.2078(3) 0.0589(5) 0.3520(4) 0.0281(17) Uani 1 1 d . U . . .
C21 C 0.2257(2) -0.5975(5) 0.2220(3) 0.0235(16) Uani 1 1 d . U . . .
H21 H 0.239853 -0.630445 0.219671 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3330(3) -0.7698(6) 0.2087(4) 0.0290(16) Uani 1 1 d . U . . .
C90 C 0.2243(2) 0.3825(6) 0.3355(3) 0.0270(16) Uani 1 1 d . U . . .
C29 C 0.0633(2) -0.5639(6) 0.0433(4) 0.0308(16) Uani 1 1 d . U . . .
C51 C 0.3081(3) -0.7632(6) -0.0331(4) 0.0329(17) Uani 1 1 d . U . . .
H51 H 0.326611 -0.743231 -0.004492 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2845(3) 0.0923(6) 0.4872(4) 0.0357(16) Uani 1 1 d . U . . .
H12 H 0.261463 0.080516 0.465940 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2560(3) -0.8189(6) -0.1171(4) 0.0361(18) Uani 1 1 d . U . . .
H53 H 0.237769 -0.837875 -0.146229 0.043 Uiso 1 1 calc R U . . .
O24 O 0.4646(2) -0.1507(7) 0.6029(4) 0.079(3) Uani 1 1 d . . . . .
C47 C 0.2992(3) -0.8669(6) 0.0072(4) 0.0311(15) Uani 1 1 d . U . . .
C93 C 0.3913(3) 0.3610(6) 0.6891(4) 0.0330(18) Uani 1 1 d . U . . .
H93A H 0.403396 0.312113 0.693514 0.040 Uiso 1 1 calc R U . . .
H93B H 0.406922 0.396125 0.715076 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0345(2) -0.5483(6) -0.0051(4) 0.0358(18) Uani 1 1 d . U . . .
C81 C 0.3269(3) 0.5349(6) 0.5773(4) 0.0324(17) Uani 1 1 d . U . . .
C7 C 0.3371(2) -0.1018(6) 0.4161(4) 0.0282(17) Uani 1 1 d . U . . .
H7 H 0.320015 -0.117954 0.385518 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1091(3) -0.5166(6) 0.1175(4) 0.0352(19) Uani 1 1 d . U . . .
H31 H 0.122739 -0.474479 0.136576 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3614(3) 0.0776(6) 0.4933(4) 0.0329(16) Uani 1 1 d . U . . .
H8A H 0.384232 0.088833 0.520865 0.040 Uiso 1 1 calc R U . . .
H8B H 0.355994 0.115698 0.469229 0.040 Uiso 1 1 calc R U . . .
C94 C 0.3872(3) 0.3600(6) 0.6185(4) 0.0342(17) Uani 1 1 d . U . . .
C45 C 0.3414(3) -0.9165(6) 0.0830(4) 0.0354(16) Uani 1 1 d . U . . .
H45 H 0.364144 -0.926506 0.107015 0.043 Uiso 1 1 calc R U . . .
C95 C 0.2668(2) 0.3276(6) 0.3348(4) 0.0284(15) Uani 1 1 d . U . . .
H95 H 0.272754 0.344493 0.314120 0.034 Uiso 1 1 calc R U . . .
C42 C 0.3055(3) -0.8846(6) 0.1656(4) 0.0341(16) Uani 1 1 d . U . . .
H42 H 0.286948 -0.918914 0.151641 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0941(2) -0.6498(6) 0.1092(4) 0.0345(19) Uani 1 1 d . U . . .
H27 H 0.097957 -0.700237 0.122347 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2958(3) 0.1269(7) 0.5282(4) 0.0368(16) Uani 1 1 d . U . . .
C14 C 0.2727(3) 0.1536(7) 0.5384(4) 0.0391(17) Uani 1 1 d . U . . .
C52 C 0.2983(3) -0.7304(6) -0.0739(4) 0.0353(18) Uani 1 1 d . U . . .
H52 H 0.309859 -0.685304 -0.072455 0.042 Uiso 1 1 calc R U . . .
O25 O 0.4690(2) -0.3028(6) 0.5169(4) 0.080(3) Uani 1 1 d . . . . .
O8 O 0.38751(16) -0.3338(4) 0.3848(3) 0.0339(16) Uani 1 1 d . . . . .
C28 C 0.0684(3) -0.6374(7) 0.0624(4) 0.0378(19) Uani 1 1 d . U . . .
H28 H 0.054459 -0.679525 0.043687 0.045 Uiso 1 1 calc R U . . .
C92 C 0.1459(3) 0.2308(6) 0.3092(4) 0.0279(17) Uani 1 1 d . U . . .
C41 C 0.3307(3) -0.9001(6) 0.1618(4) 0.0343(16) Uani 1 1 d . U . . .
C98 C 0.1521(2) 0.0982(6) 0.2997(4) 0.0275(16) Uani 1 1 d . U . . .
H98 H 0.135800 0.065956 0.272067 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0850(2) -0.5050(6) 0.0713(4) 0.0370(19) Uani 1 1 d . U . . .
H30 H 0.083106 -0.455351 0.058301 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1847(2) -0.5043(6) 0.2310(3) 0.0277(16) Uani 1 1 d . U . . .
H24 H 0.170785 -0.473112 0.234651 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2854(3) -0.9243(6) 0.0538(4) 0.0349(16) Uani 1 1 d . U . . .
H49 H 0.269048 -0.938557 0.057987 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2177(2) -0.4803(5) 0.2511(3) 0.0245(16) Uani 1 1 d . U . . .
H25 H 0.225719 -0.432133 0.267084 0.029 Uiso 1 1 calc R U . . .
C82 C 0.3335(3) 0.5203(6) 0.6507(4) 0.0302(17) Uani 1 1 d . U . . .
H82A H 0.351945 0.544024 0.680157 0.036 Uiso 1 1 calc R U . . .
H82B H 0.314669 0.557418 0.635207 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3326(3) -0.8809(6) 0.0432(4) 0.0349(17) Uani 1 1 d . U . . .
H46 H 0.349452 -0.865627 0.040189 0.042 Uiso 1 1 calc R U . . .
C80 C 0.3383(3) 0.5641(6) 0.5220(4) 0.0335(17) Uani 1 1 d . U . . .
H80A H 0.319628 0.600671 0.510451 0.040 Uiso 1 1 calc R U . . .
H80B H 0.358080 0.595244 0.531222 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3356(3) -0.0257(6) 0.4302(4) 0.0295(16) Uani 1 1 d . U . . .
H6 H 0.318313 0.009578 0.409405 0.035 Uiso 1 1 calc R U . . .
O22 O 0.5800(2) -0.1627(6) 0.4805(4) 0.080(3) Uani 1 1 d . . . . .
N35 N 0.3816(2) 0.3974(5) 0.6468(3) 0.0307(18) Uani 1 1 d . . . . .
C54 C 0.2637(3) -0.8540(6) -0.0783(4) 0.0360(18) Uani 1 1 d . U . . .
H54 H 0.250999 -0.897668 -0.080901 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3624(2) -0.1529(6) 0.4452(4) 0.0280(16) Uani 1 1 d . U . . .
C88 C 0.3936(3) 0.3996(7) 0.5587(4) 0.0367(17) Uani 1 1 d . U . . .
H88A H 0.410164 0.439392 0.565123 0.044 Uiso 1 1 calc R U . . .
H88B H 0.404651 0.348098 0.567106 0.044 Uiso 1 1 calc R U . . .
C84 C 0.2333(2) 0.1270(6) 0.3197(4) 0.0295(16) Uani 1 1 d . U . . .
H84A H 0.249658 0.084308 0.336285 0.035 Uiso 1 1 calc R U . . .
H84B H 0.223078 0.121390 0.286554 0.035 Uiso 1 1 calc R U . . .
C44 C 0.3281(3) -0.9682(6) 0.1334(4) 0.0356(16) Uani 1 1 d . U . . .
H44A H 0.349943 -0.994785 0.149437 0.043 Uiso 1 1 calc R U . . .
H44B H 0.311572 -1.006304 0.128851 0.043 Uiso 1 1 calc R U . . .
C101 C 0.3325(3) 0.4391(6) 0.4327(4) 0.0315(16) Uani 1 1 d . U . . .
H101 H 0.340507 0.460532 0.415271 0.038 Uiso 1 1 calc R U . . .
C79 C 0.2983(3) 0.5116(6) 0.4437(4) 0.0325(17) Uani 1 1 d . U . . .
C59 C 0.5865(3) -0.0882(9) 0.6957(6) 0.064(2) Uani 1 1 d . U . . .
C13 C 0.3054(3) 0.0742(6) 0.4760(4) 0.0350(16) Uani 1 1 d . U . . .
H13 H 0.296796 0.050417 0.447282 0.042 Uiso 1 1 calc R U . . .
C91 C 0.1778(2) 0.2934(6) 0.2858(4) 0.0281(16) Uani 1 1 d . U . . .
H91A H 0.170428 0.283663 0.254155 0.034 Uiso 1 1 calc R U . . .
H91B H 0.165616 0.339772 0.284963 0.034 Uiso 1 1 calc R U . . .
C99 C 0.3768(3) 0.4802(6) 0.6392(4) 0.0321(16) Uani 1 1 d . U . . .
H99 H 0.394787 0.510211 0.666802 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0339(3) -0.4856(7) -0.0292(4) 0.044(2) Uani 1 1 d . U . . .
H36 H 0.053016 -0.453565 -0.016245 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3508(3) 0.1210(7) 0.5477(4) 0.0410(18) Uani 1 1 d . U . . .
H9 H 0.374045 0.130006 0.568922 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2411(3) 0.1249(7) 0.5155(4) 0.0438(19) Uani 1 1 d . U . . .
H18 H 0.234102 0.083100 0.494345 0.053 Uiso 1 1 calc R U . . .
C96 C 0.2367(2) 0.2721(5) 0.3097(4) 0.0274(15) Uani 1 1 d . U . . .
H96 H 0.227321 0.264897 0.276668 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3583(3) -0.7832(6) 0.2053(4) 0.0344(17) Uani 1 1 d . U . . .
H39 H 0.376505 -0.748024 0.218816 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1371(2) -0.6001(6) 0.1861(4) 0.0342(19) Uani 1 1 d . U . . .
H26A H 0.137874 -0.656229 0.193114 0.041 Uiso 1 1 calc R U . . .
H26B H 0.128920 -0.571413 0.201199 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3297(3) 0.1392(7) 0.5591(4) 0.0431(18) Uani 1 1 d . U . . .
H10 H 0.338712 0.160442 0.588594 0.052 Uiso 1 1 calc R U . . .
C65 C 0.4939(3) -0.1501(9) 0.6339(6) 0.068(3) Uani 1 1 d . U . . .
C15 C 0.2817(3) 0.2128(7) 0.5701(4) 0.0453(19) Uani 1 1 d . U . . .
H15 H 0.303399 0.234603 0.587509 0.054 Uiso 1 1 calc R U . . .
N6 N 0.2741(2) -0.7566(5) -0.1149(3) 0.0336(18) Uani 1 1 d . . . . .
C87 C 0.3574(3) 0.3330(6) 0.4837(4) 0.0321(17) Uani 1 1 d . U . . .
C86 C 0.3286(2) 0.3044(6) 0.4020(4) 0.0316(16) Uani 1 1 d . U . . .
H86A H 0.342510 0.256764 0.414671 0.038 Uiso 1 1 calc R U . . .
H86B H 0.333553 0.330878 0.382441 0.038 Uiso 1 1 calc R U . . .
C85 C 0.2833(2) 0.2060(6) 0.3707(4) 0.0274(16) Uani 1 1 d . U . . .
C102 C 0.3533(3) 0.4712(6) 0.4827(4) 0.0336(16) Uani 1 1 d . U . . .
H102 H 0.371531 0.506221 0.489027 0.040 Uiso 1 1 calc R U . . .
C48 C 0.2755(3) -0.8911(6) 0.0133(4) 0.0337(16) Uani 1 1 d . U . . .
H48 H 0.252418 -0.884282 -0.010725 0.040 Uiso 1 1 calc R U . . .
C100 C 0.3779(3) 0.4924(6) 0.5971(4) 0.0342(16) Uani 1 1 d . U . . .
H100 H 0.396188 0.528753 0.604723 0.041 Uiso 1 1 calc R U . . .
C60 C 0.5946(3) -0.2184(9) 0.6737(6) 0.072(2) Uani 1 1 d . U . . .
H60A H 0.599385 -0.263916 0.693542 0.086 Uiso 1 1 calc R U . . .
H60B H 0.616196 -0.194800 0.684493 0.086 Uiso 1 1 calc R U . . .
C61 C 0.5886(3) -0.2296(8) 0.6023(6) 0.071(2) Uani 1 1 d . U . . .
C33 C 0.0054(3) -0.5941(7) -0.0266(4) 0.040(2) Uani 1 1 d . U . . .
H33 H 0.004580 -0.637567 -0.011099 0.048 Uiso 1 1 calc R U . . .
C34 C -0.0219(3) -0.5752(8) -0.0706(4) 0.049(2) Uani 1 1 d . U . . .
H34 H -0.041076 -0.607476 -0.084824 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2192(3) 0.1562(7) 0.5228(5) 0.047(2) Uani 1 1 d . U . . .
H17 H 0.197207 0.136152 0.505587 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3572(3) -0.8487(6) 0.1821(4) 0.0360(17) Uani 1 1 d . U . . .
H40 H 0.374898 -0.858398 0.180022 0.043 Uiso 1 1 calc R U . . .
C57 C 0.5564(3) 0.1340(9) 0.6853(6) 0.061(2) Uani 1 1 d . U . . .
C63 C 0.4992(3) -0.3076(8) 0.5418(6) 0.072(3) Uani 1 1 d . U . . .
C78 C 0.5535(3) -0.3363(8) 0.5671(6) 0.073(2) Uani 1 1 d . U . . .
H78 H 0.563579 -0.389281 0.572435 0.087 Uiso 1 1 calc R U . . .
C16 C 0.2581(3) 0.2394(8) 0.5759(5) 0.048(2) Uani 1 1 d . U . . .
H16 H 0.264592 0.279276 0.597909 0.057 Uiso 1 1 calc R U . . .
C69 C 0.5626(3) -0.2204(8) 0.4652(6) 0.065(3) Uani 1 1 d . U . . .
C35 C 0.0046(3) -0.4697(7) -0.0734(4) 0.046(2) Uani 1 1 d . U . . .
H35 H 0.004189 -0.425216 -0.089315 0.055 Uiso 1 1 calc R U . . .
C71 C 0.5365(3) -0.3376(8) 0.4567(6) 0.066(2) Uani 1 1 d . U . . .
H71 H 0.548616 -0.388288 0.464215 0.080 Uiso 1 1 calc R U . . .
C77 C 0.5539(3) -0.3097(8) 0.6078(6) 0.074(2) Uani 1 1 d . U . . .
H77 H 0.560542 -0.352333 0.630568 0.088 Uiso 1 1 calc R U . . .
C58 C 0.5747(3) 0.0152(9) 0.7307(6) 0.069(2) Uani 1 1 d . U . . .
H58A H 0.576243 0.008463 0.758953 0.082 Uiso 1 1 calc R U . . .
H58B H 0.596481 0.035179 0.739935 0.082 Uiso 1 1 calc R U . . .
C72 C 0.5243(3) -0.3095(8) 0.4116(6) 0.070(2) Uani 1 1 d . U . . .
H72 H 0.525703 -0.351466 0.393695 0.084 Uiso 1 1 calc R U . . .
C56 C 0.5336(3) 0.2674(9) 0.6582(6) 0.065(3) Uani 1 1 d . U . . .
H56A H 0.530319 0.303070 0.676599 0.079 Uiso 1 1 calc R U . . .
H56B H 0.556477 0.275480 0.667739 0.079 Uiso 1 1 calc R U . . .
C73 C 0.5086(3) 0.1668(10) 0.6795(6) 0.068(2) Uani 1 1 d . U . . .
H73 H 0.509775 0.205413 0.701074 0.081 Uiso 1 1 calc R U . . .
C70 C 0.5841(3) -0.2870(8) 0.5361(6) 0.073(2) Uani 1 1 d . U . . .
H70A H 0.602400 -0.249444 0.546955 0.087 Uiso 1 1 calc R U . . .
H70B H 0.593270 -0.340243 0.540622 0.087 Uiso 1 1 calc R U . . .
C67 C 0.4651(4) 0.0762(10) 0.6370(6) 0.069(3) Uani 1 1 d . U . . .
C76 C 0.5500(3) -0.1873(9) 0.6833(6) 0.070(2) Uani 1 1 d . U . . .
H76 H 0.557006 -0.234348 0.703407 0.084 Uiso 1 1 calc R U . . .
C74 C 0.5211(3) 0.0850(9) 0.7022(6) 0.067(2) Uani 1 1 d . U . . .
H74 H 0.527330 0.084024 0.734023 0.080 Uiso 1 1 calc R U . . .
C75 C 0.5448(3) -0.1165(9) 0.7043(6) 0.070(2) Uani 1 1 d . U . . .
H75 H 0.549738 -0.129041 0.734698 0.084 Uiso 1 1 calc R U . . .
N2 N 0.2277(3) 0.2127(7) 0.5526(4) 0.055(3) Uani 1 1 d . . . . .
C89 C 0.2737(3) 0.4666(6) 0.3652(4) 0.0304(17) Uani 1 1 d . U . . .
H89A H 0.283556 0.478952 0.349102 0.036 Uiso 1 1 calc R U . . .
H89B H 0.257561 0.508435 0.357913 0.036 Uiso 1 1 calc R U . . .
C62 C 0.5046(3) -0.3816(8) 0.4884(6) 0.073(2) Uani 1 1 d . U . . .
H62A H 0.480939 -0.392297 0.474421 0.088 Uiso 1 1 calc R U . . .
H62B H 0.516310 -0.432451 0.497107 0.088 Uiso 1 1 calc R U . . .
C64 C 0.5075(3) -0.2734(9) 0.6136(6) 0.075(2) Uani 1 1 d . U . . .
H64A H 0.515193 -0.317575 0.635325 0.090 Uiso 1 1 calc R U . . .
H64B H 0.482919 -0.275017 0.592430 0.090 Uiso 1 1 calc R U . . .
C66 C 0.4923(4) -0.0490(10) 0.6794(6) 0.071(2) Uani 1 1 d . U . . .
H66A H 0.502068 -0.055973 0.712251 0.086 Uiso 1 1 calc R U . . .
H66B H 0.468836 -0.066476 0.661243 0.086 Uiso 1 1 calc R U . . .
C68 C 0.4509(4) 0.2094(10) 0.6134(6) 0.071(3) Uani 1 1 d . U . . .
H68A H 0.453205 0.250632 0.634276 0.085 Uiso 1 1 calc R U . . .
H68B H 0.428130 0.187577 0.596831 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1726(2) -0.5719(6) 0.2062(3) 0.0268(16) Uani 1 1 d . U . . .
C22 C 0.1925(2) -0.6180(6) 0.2004(3) 0.0268(16) Uani 1 1 d . U . . .
H22 H 0.183581 -0.663461 0.181740 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2719(2) -0.5078(5) 0.2717(3) 0.0145(13) Uani 1 1 d . U . . .
C43 C 0.3065(3) -0.8202(6) 0.1893(4) 0.0317(16) Uani 1 1 d . U . . .
H43 H 0.289198 -0.810906 0.192194 0.038 Uiso 1 1 calc R U . . .
C50 C 0.2897(3) -0.8275(6) -0.0348(4) 0.0305(15) Uani 1 1 d . U . . .
C3 C 0.3868(3) -0.1290(6) 0.4905(4) 0.0310(17) Uani 1 1 d . U . . .
H3 H 0.404334 -0.164035 0.510962 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3864(3) -0.0558(6) 0.5063(4) 0.0330(18) Uani 1 1 d . U . . .
H4 H 0.403283 -0.041051 0.537231 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3607(3) -0.0042(6) 0.4762(4) 0.0293(16) Uani 1 1 d . U . . .
C55 C 0.4800(3) -0.3168(7) 0.4148(6) 0.061(2) Uani 1 1 d . U . . .
N20 N 0.4737(3) 0.1505(8) 0.6400(5) 0.066(3) Uani 1 1 d . . . . .
N19 N 0.4925(3) 0.0357(9) 0.6708(5) 0.074(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7207(6) . ?
U1 O1 1.776(7) . ?
U1 O12 2.436(6) . ?
U1 O10 2.401(6) . ?
U1 O2 1.783(7) . ?
U1 O16 2.443(7) . ?
U1 O7 2.267(6) . ?
U1 O8 2.348(6) . ?
U2 U3 3.7025(5) . ?
U2 O14 2.519(6) . ?
U2 O13 2.331(6) . ?
U2 O3 1.777(7) . ?
U2 O4 1.769(7) . ?
U2 O15 2.472(7) . ?
U2 O9 2.296(7) . ?
U2 C37 2.875(10) . ?
U2 O7 2.243(6) . ?
U3 O18 2.489(8) . ?
U3 O9 2.356(7) . ?
U3 O6 1.773(10) . ?
U3 O5 1.784(10) . ?
U3 O17 2.510(9) . ?
U3 O7 2.283(6) . ?
U3 O8 2.302(7) . ?
O18 C55 1.215(15) . ?
O14 C37 1.279(11) . ?
O13 C19 1.319(10) . ?
N10 C57 1.37(2) . ?
N10 C58 1.428(19) . ?
N10 C74 1.458(16) . ?
N9 C57 1.398(18) . ?
N9 C56 1.46(2) . ?
N9 C73 1.420(18) . ?
N11 C59 1.33(2) . ?
N11 C58 1.45(2) . ?
N11 C75 1.463(17) . ?
O12 C19 1.273(10) . ?
O10 C1 1.285(12) . ?
O15 C37 1.269(11) . ?
O16 H16A 0.8903 . ?
O16 H16B 0.8908 . ?
O11 C1 1.241(12) . ?
O28 C83 1.226(12) . ?
N26 C97 1.436(12) . ?
N26 C83 1.387(12) . ?
N26 C84 1.457(12) . ?
O29 C85 1.240(11) . ?
N33 C97 1.450(11) . ?
N33 C92 1.361(12) . ?
N33 C91 1.442(12) . ?
O26 C79 1.235(12) . ?
O31 C90 1.216(11) . ?
O27 C81 1.231(12) . ?
N3 C31 1.350(13) . ?
N3 C27 1.358(13) . ?
N3 C26 1.488(13) . ?
N5 C45 1.355(13) . ?
N5 C49 1.347(14) . ?
N5 C44 1.493(14) . ?
N36 C94 1.387(14) . ?
N36 C88 1.445(14) . ?
N36 C100 1.433(14) . ?
O20 C59 1.217(15) . ?
O30 C87 1.207(12) . ?
O17 H17A 0.8699 . ?
O17 H17B 0.8701 . ?
O32 C92 1.237(11) . ?
N28 C95 1.454(12) . ?
N28 C86 1.469(12) . ?
N28 C85 1.374(12) . ?
N17 C65 1.38(2) . ?
N17 C76 1.429(19) . ?
N17 C64 1.49(2) . ?
N18 C65 1.35(2) . ?
N18 C75 1.477(18) . ?
N18 C66 1.40(2) . ?
O33 C94 1.216(13) . ?
N38 C101 1.436(13) . ?
N38 C79 1.365(14) . ?
N38 C89 1.437(13) . ?
N12 C59 1.383(19) . ?
N12 C60 1.416(19) . ?
N12 C76 1.470(18) . ?
N1 C8 1.512(13) . ?
N1 C13 1.322(14) . ?
N1 C9 1.370(14) . ?
N21 C69 1.39(2) . ?
N21 C72 1.450(17) . ?
N21 C68 1.45(2) 5_656 ?
N34 C93 1.438(13) 7_556 ?
N34 C92 1.364(13) . ?
N34 C98 1.456(12) . ?
N8 C72 1.466(16) . ?
N8 C56 1.42(2) 5_656 ?
N8 C55 1.37(2) . ?
N27 C84 1.441(12) . ?
N27 C96 1.444(12) . ?
N27 C85 1.350(13) . ?
N7 C71 1.446(17) . ?
N7 C62 1.46(2) . ?
N7 C55 1.331(19) . ?
N22 C69 1.34(2) . ?
N22 C71 1.474(16) . ?
N22 C70 1.44(2) . ?
N32 C90 1.386(12) . ?
N32 C91 1.440(13) . ?
N32 C96 1.468(12) . ?
N15 C63 1.37(2) . ?
N15 C78 1.438(17) . ?
N15 C62 1.45(2) . ?
N16 C63 1.37(2) . ?
N16 C77 1.426(17) . ?
N16 C64 1.48(2) . ?
N13 C60 1.44(2) . ?
N13 C61 1.32(2) . ?
N13 C77 1.473(17) . ?
O19 C57 1.188(15) . ?
C97 H97 1.0000 . ?
C97 C98 1.528(13) . ?
O23 C67 1.225(17) . ?
N29 C101 1.455(13) . ?
N29 C87 1.343(14) . ?
N29 C86 1.438(14) . ?
N24 C81 1.371(13) . ?
N24 C82 1.458(13) . ?
N24 C99 1.429(13) . ?
C37 C38 1.521(13) . ?
N37 C80 1.443(13) . ?
N37 C79 1.387(13) . ?
N37 C102 1.413(14) . ?
N23 C81 1.350(13) . ?
N23 C80 1.448(13) . ?
N23 C100 1.447(13) . ?
N25 C83 1.358(13) . ?
N25 C98 1.470(13) . ?
N25 C82 1.433(12) 7_556 ?
N30 C88 1.446(14) . ?
N30 C87 1.388(15) . ?
N30 C102 1.457(13) . ?
C20 C21 1.403(13) . ?
C20 C25 1.378(13) . ?
C20 C19 1.409(11) . ?
C1 C2 1.481(13) . ?
O21 C61 1.238(16) . ?
N14 C61 1.40(2) . ?
N14 C78 1.422(18) . ?
N14 C70 1.45(2) . ?
N4 C34 1.328(17) . ?
N4 C35 1.348(16) . ?
N31 C90 1.378(13) . ?
N31 C95 1.448(12) . ?
N31 C89 1.452(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(13) . ?
C38 C39 1.364(14) . ?
C38 C43 1.374(14) . ?
C29 C32 1.485(14) . ?
C29 C28 1.386(15) . ?
C29 C30 1.382(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(15) . ?
C51 C50 1.413(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(15) . ?
C12 C13 1.368(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.357(16) . ?
C53 N6 1.374(14) . ?
O24 C65 1.200(17) . ?
C47 C46 1.395(15) . ?
C47 C48 1.401(14) . ?
C47 C50 1.462(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 N35 1.448(13) . ?
C32 C36 1.377(16) . ?
C32 C33 1.410(14) . ?
C7 H7 0.9500 . ?
C7 C6 1.421(13) . ?
C7 C2 1.373(14) . ?
C31 H31 0.9500 . ?
C31 C30 1.373(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C5 1.526(14) . ?
C94 N35 1.374(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(15) . ?
C95 H95 1.0000 . ?
C95 C96 1.539(14) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(14) . ?
C42 C43 1.380(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(15) . ?
C11 C14 1.484(15) . ?
C11 C10 1.385(16) . ?
C14 C18 1.367(17) . ?
C14 C15 1.391(16) . ?
C52 H52 0.9500 . ?
C52 N6 1.313(14) . ?
O25 C63 1.215(15) . ?
C28 H28 0.9500 . ?
C41 C44 1.511(14) . ?
C41 C40 1.384(15) . ?
C98 H98 1.0000 . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.411(13) . ?
C24 C23 1.366(14) . ?
C49 H49 0.9500 . ?
C49 C48 1.363(15) . ?
C25 H25 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C46 H46 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.411(14) . ?
O22 C69 1.213(16) . ?
N35 C99 1.438(13) . ?
C54 H54 0.9500 . ?
C54 C50 1.392(15) . ?
C2 C3 1.400(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C101 H101 1.0000 . ?
C101 C102 1.554(15) . ?
C13 H13 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C99 H99 1.0000 . ?
C99 C100 1.577(15) . ?
C36 H36 0.9500 . ?
C36 C35 1.409(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(16) . ?
C96 H96 1.0000 . ?
C39 H39 0.9500 . ?
C39 C40 1.384(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C23 1.544(13) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.392(17) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C102 H102 1.0000 . ?
C48 H48 0.9500 . ?
C100 H100 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.382(16) . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C17 N2 1.320(17) . ?
C40 H40 0.9500 . ?
C78 H78 1.0000 . ?
C78 C77 1.53(3) . ?
C16 H16 0.9500 . ?
C16 N2 1.310(17) . ?
C35 H35 0.9500 . ?
C71 H71 1.0000 . ?
C71 C72 1.45(2) . ?
C77 H77 1.0000 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C72 H72 1.0000 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C73 H73 1.0000 . ?
C73 C74 1.55(2) . ?
C73 N20 1.481(18) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C67 N20 1.33(2) . ?
C67 N19 1.36(2) . ?
C76 H76 1.0000 . ?
C76 C75 1.54(2) . ?
C74 H74 1.0000 . ?
C74 N19 1.454(19) . ?
C75 H75 1.0000 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 N19 1.49(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 N20 1.39(2) . ?
C23 C22 1.385(14) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.386(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U3 101.8(2) . . ?
O1 U1 O12 91.3(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O2 176.5(3) . . ?
O1 U1 O16 89.9(3) . . ?
O1 U1 O7 91.5(3) . . ?
O1 U1 O8 95.2(3) . . ?
O12 U1 U3 112.67(16) . . ?
O12 U1 O16 68.3(2) . . ?
O10 U1 U3 108.08(16) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 70.2(2) . . ?
O2 U1 U3 81.7(2) . . ?
O2 U1 O12 87.2(3) . . ?
O2 U1 O10 91.2(3) . . ?
O2 U1 O16 86.6(3) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O8 87.7(3) . . ?
O16 U1 U3 168.2(2) . . ?
O7 U1 U3 35.29(16) . . ?
O7 U1 O12 79.4(2) . . ?
O7 U1 O10 142.1(2) . . ?
O7 U1 O16 147.7(2) . . ?
O7 U1 O8 70.2(2) . . ?
O8 U1 U3 36.42(17) . . ?
O8 U1 O12 149.1(2) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 141.7(2) . . ?
O14 U2 U3 161.49(14) . . ?
O14 U2 C37 26.4(2) . . ?
O13 U2 U3 120.88(17) . . ?
O13 U2 O14 77.6(2) . . ?
O13 U2 O15 129.6(2) . . ?
O13 U2 C37 103.9(3) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O14 87.9(3) . . ?
O3 U2 O13 89.3(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 O9 89.3(4) . . ?
O3 U2 C37 90.7(3) . . ?
O3 U2 O7 93.7(3) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O14 87.9(3) . . ?
O4 U2 O13 87.9(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O15 84.4(3) . . ?
O4 U2 O9 94.6(4) . . ?
O4 U2 C37 86.3(3) . . ?
O4 U2 O7 89.8(3) . . ?
O15 U2 U3 109.18(15) . . ?
O15 U2 O14 52.5(2) . . ?
O15 U2 C37 26.1(2) . . ?
O9 U2 U3 37.84(19) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O15 71.8(3) . . ?
O9 U2 C37 97.5(3) . . ?
C37 U2 U3 135.17(19) . . ?
O7 U2 U3 35.47(16) . . ?
O7 U2 O14 163.0(2) . . ?
O7 U2 O13 85.5(2) . . ?
O7 U2 O15 143.9(2) . . ?
O7 U2 O9 73.3(2) . . ?
O7 U2 C37 169.7(3) . . ?
U2 U3 U1 69.354(11) . . ?
O18 U3 U1 110.00(19) . . ?
O18 U3 U2 177.9(3) . . ?
O18 U3 O17 70.8(3) . . ?
O9 U3 U1 105.79(17) . . ?
O9 U3 U2 36.71(17) . . ?
O9 U3 O18 143.6(3) . . ?
O9 U3 O17 72.8(3) . . ?
O6 U3 U1 85.5(3) . . ?
O6 U3 U2 91.7(3) . . ?
O6 U3 O18 86.2(4) . . ?
O6 U3 O9 90.2(4) . . ?
O6 U3 O5 174.0(4) . . ?
O6 U3 O17 86.4(4) . . ?
O6 U3 O7 92.3(3) . . ?
O6 U3 O8 93.1(3) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.5(3) . . ?
O5 U3 O18 89.6(4) . . ?
O5 U3 O9 90.7(4) . . ?
O5 U3 O17 88.2(4) . . ?
O5 U3 O7 93.5(4) . . ?
O5 U3 O8 89.8(4) . . ?
O17 U3 U1 171.8(3) . . ?
O17 U3 U2 109.5(2) . . ?
O7 U3 U1 35.00(16) . . ?
O7 U3 U2 34.76(16) . . ?
O7 U3 O18 144.8(3) . . ?
O7 U3 O9 71.5(2) . . ?
O7 U3 O17 144.3(3) . . ?
O7 U3 O8 70.8(2) . . ?
O8 U3 U1 37.27(16) . . ?
O8 U3 U2 105.53(16) . . ?
O8 U3 O18 74.2(3) . . ?
O8 U3 O9 142.2(2) . . ?
O8 U3 O17 144.9(3) . . ?
C55 O18 U3 126.1(8) . . ?
C37 O14 U2 92.5(5) . . ?
C19 O13 U2 133.5(5) . . ?
C57 N10 C58 120.5(11) . . ?
C57 N10 C74 112.7(12) . . ?
C58 N10 C74 122.8(14) . . ?
C57 N9 C56 120.9(11) . . ?
C57 N9 C73 112.9(14) . . ?
C73 N9 C56 121.7(11) . . ?
C59 N11 C58 123.0(12) . . ?
C59 N11 C75 113.9(13) . . ?
C58 N11 C75 122.6(13) . . ?
C19 O12 U1 142.4(6) . . ?
C1 O10 U1 130.5(6) . . ?
C37 O15 U2 95.0(6) . . ?
U1 O16 H16A 110.4 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.5 . . ?
U2 O9 U3 105.5(3) . . ?
C97 N26 C84 121.9(8) . . ?
C83 N26 C97 111.0(8) . . ?
C83 N26 C84 121.9(8) . . ?
C92 N33 C97 111.6(8) . . ?
C92 N33 C91 122.6(8) . . ?
C91 N33 C97 122.2(8) . . ?
C31 N3 C27 121.8(9) . . ?
C31 N3 C26 119.9(9) . . ?
C27 N3 C26 118.0(8) . . ?
C45 N5 C44 119.2(10) . . ?
C49 N5 C45 119.8(10) . . ?
C49 N5 C44 120.7(9) . . ?
C94 N36 C88 121.3(9) . . ?
C94 N36 C100 113.1(9) . . ?
C100 N36 C88 122.9(9) . . ?
U3 O17 H17A 109.5 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.5 . . ?
C95 N28 C86 124.0(8) . . ?
C85 N28 C95 111.0(8) . . ?
C85 N28 C86 122.4(8) . . ?
C65 N17 C76 113.2(15) . . ?
C65 N17 C64 118.0(12) . . ?
C76 N17 C64 123.9(13) . . ?
C65 N18 C75 113.0(14) . . ?
C65 N18 C66 123.6(13) . . ?
C66 N18 C75 120.3(15) . . ?
C101 N38 C89 121.4(9) . . ?
C79 N38 C101 113.2(9) . . ?
C79 N38 C89 122.3(9) . . ?
C59 N12 C60 125.1(11) . . ?
C59 N12 C76 109.9(13) . . ?
C60 N12 C76 121.5(12) . . ?
C13 N1 C8 122.4(9) . . ?
C13 N1 C9 121.3(9) . . ?
C9 N1 C8 116.3(9) . . ?
C69 N21 C72 108.6(14) . . ?
C69 N21 C68 124.9(12) . 5_656 ?
C68 N21 C72 126.5(14) 5_656 . ?
C93 N34 C98 122.9(8) 7_556 . ?
C92 N34 C93 123.8(8) . 7_556 ?
C92 N34 C98 112.6(8) . . ?
C56 N8 C72 124.6(14) 5_656 . ?
C55 N8 C72 108.2(13) . . ?
C55 N8 C56 123.2(11) . 5_656 ?
C84 N27 C96 122.8(8) . . ?
C85 N27 C84 122.4(8) . . ?
C85 N27 C96 113.3(8) . . ?
C71 N7 C62 125.6(13) . . ?
C55 N7 C71 112.1(15) . . ?
C55 N7 C62 122.3(12) . . ?
C69 N22 C71 110.8(14) . . ?
C69 N22 C70 120.1(11) . . ?
C70 N22 C71 122.6(12) . . ?
C90 N32 C91 120.0(8) . . ?
C90 N32 C96 111.1(8) . . ?
C91 N32 C96 123.5(8) . . ?
C63 N15 C78 113.3(15) . . ?
C63 N15 C62 122.0(12) . . ?
C78 N15 C62 122.5(13) . . ?
C63 N16 C77 112.1(14) . . ?
C63 N16 C64 118.2(12) . . ?
C77 N16 C64 121.2(15) . . ?
C60 N13 C77 122.2(15) . . ?
C61 N13 C60 123.5(12) . . ?
C61 N13 C77 112.1(15) . . ?
N26 C97 N33 114.0(8) . . ?
N26 C97 H97 110.8 . . ?
N26 C97 C98 105.5(8) . . ?
N33 C97 H97 110.8 . . ?
N33 C97 C98 104.5(7) . . ?
C98 C97 H97 110.8 . . ?
C87 N29 C101 114.3(9) . . ?
C87 N29 C86 123.3(9) . . ?
C86 N29 C101 121.2(9) . . ?
C81 N24 C82 123.2(8) . . ?
C81 N24 C99 113.1(8) . . ?
C99 N24 C82 123.1(9) . . ?
O14 C37 U2 61.1(5) . . ?
O14 C37 C38 121.3(8) . . ?
O15 C37 U2 59.0(5) . . ?
O15 C37 O14 120.0(9) . . ?
O15 C37 C38 118.7(8) . . ?
C38 C37 U2 175.3(8) . . ?
C79 N37 C80 121.3(9) . . ?
C79 N37 C102 112.4(9) . . ?
C102 N37 C80 125.0(9) . . ?
C81 N23 C80 122.4(9) . . ?
C81 N23 C100 112.5(9) . . ?
C100 N23 C80 121.9(9) . . ?
C83 N25 C98 112.1(8) . . ?
C83 N25 C82 121.3(8) . 7_556 ?
C82 N25 C98 120.3(9) 7_556 . ?
C88 N30 C102 123.4(10) . . ?
C87 N30 C88 121.4(9) . . ?
C87 N30 C102 113.3(9) . . ?
C21 C20 C19 120.9(8) . . ?
C25 C20 C21 120.4(8) . . ?
C25 C20 C19 118.6(8) . . ?
O10 C1 C2 116.4(9) . . ?
O11 C1 O10 123.5(9) . . ?
O11 C1 C2 120.0(9) . . ?
U1 O7 U3 109.7(3) . . ?
U2 O7 U1 138.9(3) . . ?
U2 O7 U3 109.8(3) . . ?
C61 N14 C78 110.7(15) . . ?
C61 N14 C70 120.9(12) . . ?
C78 N14 C70 123.5(13) . . ?
C34 N4 C35 117.1(11) . . ?
C90 N31 C95 112.2(8) . . ?
C90 N31 C89 122.7(8) . . ?
C95 N31 C89 124.2(8) . . ?
O28 C83 N26 124.9(9) . . ?
O28 C83 N25 126.7(9) . . ?
N25 C83 N26 108.5(8) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(9) . . ?
C22 C21 H21 120.2 . . ?
C39 C38 C37 118.7(9) . . ?
C39 C38 C43 120.9(9) . . ?
C43 C38 C37 120.4(9) . . ?
O31 C90 N32 125.5(9) . . ?
O31 C90 N31 126.0(9) . . ?
N31 C90 N32 108.5(8) . . ?
C28 C29 C32 120.8(10) . . ?
C30 C29 C32 121.2(10) . . ?
C30 C29 C28 118.0(10) . . ?
C52 C51 H51 121.0 . . ?
C52 C51 C50 118.0(10) . . ?
C50 C51 H51 121.0 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C13 C12 C11 122.0(11) . . ?
C54 C53 H53 119.4 . . ?
C54 C53 N6 121.2(10) . . ?
N6 C53 H53 119.4 . . ?
C46 C47 C48 117.4(10) . . ?
C46 C47 C50 120.9(9) . . ?
C48 C47 C50 121.7(10) . . ?
N34 C93 H93A 108.7 7_556 . ?
N34 C93 H93B 108.7 7_556 . ?
N34 C93 N35 114.4(8) 7_556 . ?
H93A C93 H93B 107.6 . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
C36 C32 C29 121.8(10) . . ?
C36 C32 C33 117.5(10) . . ?
C33 C32 C29 120.5(10) . . ?
O27 C81 N24 124.5(10) . . ?
O27 C81 N23 126.6(10) . . ?
N23 C81 N24 108.8(9) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C2 C7 C6 122.2(10) . . ?
N3 C31 H31 120.3 . . ?
N3 C31 C30 119.5(10) . . ?
C30 C31 H31 120.3 . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
N1 C8 C5 114.6(8) . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
O33 C94 N36 126.1(10) . . ?
O33 C94 N35 127.0(10) . . ?
N35 C94 N36 106.9(9) . . ?
N5 C45 H45 119.7 . . ?
N5 C45 C46 120.5(11) . . ?
C46 C45 H45 119.7 . . ?
N28 C95 H95 111.3 . . ?
N28 C95 C96 104.1(8) . . ?
N31 C95 N28 114.2(8) . . ?
N31 C95 H95 111.3 . . ?
N31 C95 C96 104.0(8) . . ?
C96 C95 H95 111.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5(10) . . ?
C43 C42 H42 119.3 . . ?
N3 C27 H27 120.5 . . ?
N3 C27 C28 119.0(10) . . ?
C28 C27 H27 120.5 . . ?
C12 C11 C14 122.0(11) . . ?
C12 C11 C10 116.9(10) . . ?
C10 C11 C14 121.1(10) . . ?
C18 C14 C11 122.0(11) . . ?
C18 C14 C15 116.8(11) . . ?
C15 C14 C11 121.2(11) . . ?
C51 C52 H52 117.5 . . ?
N6 C52 C51 125.1(10) . . ?
N6 C52 H52 117.5 . . ?
U3 O8 U1 106.3(3) . . ?
C29 C28 C27 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N33 C92 N34 108.5(8) . . ?
O32 C92 N33 125.2(9) . . ?
O32 C92 N34 126.2(9) . . ?
C42 C41 C44 120.7(10) . . ?
C42 C41 C40 118.1(10) . . ?
C40 C41 C44 121.1(10) . . ?
N34 C98 C97 102.6(8) . . ?
N34 C98 N25 113.6(8) . . ?
N34 C98 H98 112.5 . . ?
C97 C98 H98 112.5 . . ?
N25 C98 C97 102.3(8) . . ?
N25 C98 H98 112.5 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(10) . . ?
C31 C30 H30 119.3 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(9) . . ?
N5 C49 H49 119.1 . . ?
N5 C49 C48 121.8(10) . . ?
C48 C49 H49 119.1 . . ?
C20 C25 C24 119.1(9) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 N24 113.5(8) 7_556 . ?
N25 C82 H82A 108.9 7_556 . ?
N25 C82 H82B 108.9 7_556 . ?
H82A C82 H82B 107.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.4(10) . . ?
C45 C46 H46 119.8 . . ?
N37 C80 N23 113.7(8) . . ?
N37 C80 H80A 108.8 . . ?
N37 C80 H80B 108.8 . . ?
N23 C80 H80A 108.8 . . ?
N23 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C7 C6 H6 121.2 . . ?
C5 C6 C7 117.6(9) . . ?
C5 C6 H6 121.2 . . ?
C94 N35 C93 120.2(9) . . ?
C94 N35 C99 113.9(9) . . ?
C99 N35 C93 122.6(9) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C50 121.6(10) . . ?
C50 C54 H54 119.2 . . ?
C7 C2 C1 120.4(9) . . ?
C7 C2 C3 118.2(9) . . ?
C3 C2 C1 121.4(9) . . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
N30 C88 N36 113.8(9) . . ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.2(8) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.8 . . ?
N5 C44 C41 108.1(9) . . ?
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 . . ?
N38 C101 N29 116.1(8) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.5(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 103.1(8) . . ?
C102 C101 H101 111.5 . . ?
O26 C79 N38 126.5(10) . . ?
O26 C79 N37 126.1(10) . . ?
N38 C79 N37 107.4(9) . . ?
N11 C59 N12 109.3(12) . . ?
O20 C59 N11 127.8(15) . . ?
O20 C59 N12 122.8(15) . . ?
N1 C13 C12 119.9(10) . . ?
N1 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 N33 113.0(8) . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N24 C99 N35 116.1(9) . . ?
N24 C99 H99 111.6 . . ?
N24 C99 C100 102.5(8) . . ?
N35 C99 H99 111.6 . . ?
N35 C99 C100 102.5(8) . . ?
C100 C99 H99 111.6 . . ?
C32 C36 H36 120.5 . . ?
C32 C36 C35 119.1(11) . . ?
C35 C36 H36 120.5 . . ?
N1 C9 H9 120.6 . . ?
N1 C9 C10 118.9(11) . . ?
C10 C9 H9 120.6 . . ?
C14 C18 H18 119.8 . . ?
C14 C18 C17 120.4(12) . . ?
C17 C18 H18 119.8 . . ?
N27 C96 N32 113.5(8) . . ?
N27 C96 C95 102.7(8) . . ?
N27 C96 H96 112.0 . . ?
N32 C96 C95 103.8(8) . . ?
N32 C96 H96 112.0 . . ?
C95 C96 H96 112.0 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(10) . . ?
C40 C39 H39 120.3 . . ?
N3 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
N3 C26 C23 112.6(8) . . ?
H26A C26 H26B 107.8 . . ?
C23 C26 H26A 109.1 . . ?
C23 C26 H26B 109.1 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(11) . . ?
C9 C10 H10 119.6 . . ?
N18 C65 N17 106.9(13) . . ?
O24 C65 N17 127.8(18) . . ?
O24 C65 N18 125.2(16) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(12) . . ?
C16 C15 H15 120.7 . . ?
C52 N6 C53 117.4(10) . . ?
O30 C87 N29 127.4(11) . . ?
O30 C87 N30 125.4(11) . . ?
N29 C87 N30 107.0(9) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.7(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
O29 C85 N28 125.5(9) . . ?
O29 C85 N27 126.0(9) . . ?
N27 C85 N28 108.5(8) . . ?
N37 C102 N30 115.7(9) . . ?
N37 C102 C101 104.4(8) . . ?
N37 C102 H102 111.3 . . ?
N30 C102 C101 102.4(8) . . ?
N30 C102 H102 111.3 . . ?
C101 C102 H102 111.3 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(10) . . ?
C49 C48 H48 120.0 . . ?
N36 C100 N23 114.1(9) . . ?
N36 C100 C99 103.3(8) . . ?
N36 C100 H100 111.9 . . ?
N23 C100 C99 103.0(8) . . ?
N23 C100 H100 111.9 . . ?
C99 C100 H100 111.9 . . ?
N12 C60 N13 113.8(12) . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N13 C61 N14 109.2(12) . . ?
O21 C61 N13 127.6(17) . . ?
O21 C61 N14 123.2(19) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(11) . . ?
C34 C33 H33 120.3 . . ?
N4 C34 C33 123.8(11) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C18 C17 H17 118.6 . . ?
N2 C17 C18 122.8(13) . . ?
N2 C17 H17 118.6 . . ?
C41 C40 C39 121.0(10) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
N10 C57 N9 106.9(11) . . ?
O19 C57 N10 129.5(14) . . ?
O19 C57 N9 123.5(15) . . ?
N16 C63 N15 106.5(12) . . ?
O25 C63 N15 126.2(18) . . ?
O25 C63 N16 127.3(17) . . ?
N15 C78 H78 111.8 . . ?
N15 C78 C77 102.2(13) . . ?
N14 C78 N15 114.2(13) . . ?
N14 C78 H78 111.8 . . ?
N14 C78 C77 104.3(13) . . ?
C77 C78 H78 111.8 . . ?
C15 C16 H16 118.1 . . ?
N2 C16 C15 123.8(12) . . ?
N2 C16 H16 118.1 . . ?
N22 C69 N21 108.4(12) . . ?
O22 C69 N21 122.9(17) . . ?
O22 C69 N22 128.3(17) . . ?
N4 C35 C36 123.1(12) . . ?
N4 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
N7 C71 N22 112.9(12) . . ?
N7 C71 H71 112.0 . . ?
N22 C71 H71 112.0 . . ?
C72 C71 N7 103.4(12) . . ?
C72 C71 N22 104.0(12) . . ?
C72 C71 H71 112.0 . . ?
N16 C77 N13 112.2(12) . . ?
N16 C77 C78 103.9(14) . . ?
N16 C77 H77 112.5 . . ?
N13 C77 C78 102.5(14) . . ?
N13 C77 H77 112.5 . . ?
C78 C77 H77 112.5 . . ?
N10 C58 N11 113.2(13) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
N21 C72 N8 114.3(11) . . ?
N21 C72 H72 110.4 . . ?
N8 C72 H72 110.4 . . ?
C71 C72 N21 105.3(13) . . ?
C71 C72 N8 105.7(14) . . ?
C71 C72 H72 110.4 . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N8 C56 N9 113.8(12) 5_656 . ?
N8 C56 H56A 108.8 5_656 . ?
N8 C56 H56B 108.8 5_656 . ?
H56A C56 H56B 107.7 . . ?
N9 C73 H73 111.4 . . ?
N9 C73 C74 103.9(11) . . ?
N9 C73 N20 115.9(14) . . ?
C74 C73 H73 111.4 . . ?
N20 C73 H73 111.4 . . ?
N20 C73 C74 102.1(12) . . ?
N22 C70 N14 112.8(11) . . ?
N22 C70 H70A 109.0 . . ?
N22 C70 H70B 109.0 . . ?
N14 C70 H70A 109.0 . . ?
N14 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
O23 C67 N20 128.0(17) . . ?
O23 C67 N19 123.8(16) . . ?
N20 C67 N19 108.3(14) . . ?
N17 C76 N12 113.7(15) . . ?
N17 C76 H76 111.3 . . ?
N17 C76 C75 104.0(12) . . ?
N12 C76 H76 111.3 . . ?
N12 C76 C75 105.0(12) . . ?
C75 C76 H76 111.3 . . ?
N10 C74 C73 102.9(12) . . ?
N10 C74 H74 112.1 . . ?
C73 C74 H74 112.1 . . ?
N19 C74 N10 114.5(13) . . ?
N19 C74 C73 102.4(13) . . ?
N19 C74 H74 112.1 . . ?
N11 C75 N18 115.8(12) . . ?
N11 C75 C76 101.8(12) . . ?
N11 C75 H75 112.0 . . ?
N18 C75 C76 102.2(13) . . ?
N18 C75 H75 112.0 . . ?
C76 C75 H75 112.0 . . ?
C16 N2 C17 117.5(11) . . ?
N38 C89 N31 113.0(8) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
N15 C62 N7 115.1(12) . . ?
N15 C62 H62A 108.5 . . ?
N15 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
N16 C64 N17 113.1(12) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N18 C66 H66A 108.1 . . ?
N18 C66 H66B 108.1 . . ?
N18 C66 N19 116.9(13) . . ?
H66A C66 H66B 107.3 . . ?
N19 C66 H66A 108.1 . . ?
N19 C66 H66B 108.1 . . ?
N21 C68 H68A 108.5 5_656 . ?
N21 C68 H68B 108.5 5_656 . ?
H68A C68 H68B 107.5 . . ?
N20 C68 N21 115.0(12) . 5_656 ?
N20 C68 H68A 108.5 . . ?
N20 C68 H68B 108.5 . . ?
C24 C23 C26 120.5(9) . . ?
C24 C23 C22 120.6(9) . . ?
C22 C23 C26 118.8(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
O13 C19 C20 118.9(8) . . ?
O12 C19 O13 117.5(7) . . ?
O12 C19 C20 123.5(8) . . ?
C38 C43 C42 119.1(9) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C51 C50 C47 121.2(10) . . ?
C54 C50 C51 116.6(10) . . ?
C54 C50 C47 122.1(10) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(10) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(10) . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C8 120.5(9) . . ?
C4 C5 C8 118.6(9) . . ?
C4 C5 C6 120.8(9) . . ?
O18 C55 N8 123.1(15) . . ?
O18 C55 N7 127.9(17) . . ?
N7 C55 N8 109.0(12) . . ?
C67 N20 C73 113.4(14) . . ?
C67 N20 C68 123.2(13) . . ?
C68 N20 C73 122.6(13) . . ?
C67 N19 C74 113.5(14) . . ?
C67 N19 C66 123.9(13) . . ?
C74 N19 C66 122.0(14) . . ?

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 -35.8(14) . . . . ?
U1 O12 C19 C20 147.3(8) . . . . ?
U1 O10 C1 O11 4.9(16) . . . . ?
U1 O10 C1 C2 -177.4(6) . . . . ?
U2 O14 C37 O15 -2.7(10) . . . . ?
U2 O14 C37 C38 175.3(9) . . . . ?
U2 O13 C19 O12 -30.2(12) . . . . ?
U2 O13 C19 C20 146.9(7) . . . . ?
U2 O15 C37 O14 2.7(10) . . . . ?
U2 O15 C37 C38 -175.3(8) . . . . ?
U3 O18 C55 N8 92.3(14) . . . . ?
U3 O18 C55 N7 -88.8(18) . . . . ?
O14 C37 C38 C39 -176.9(10) . . . . ?
O14 C37 C38 C43 2.6(16) . . . . ?
N10 C74 N19 C67 -116.6(16) . . . . ?
N10 C74 N19 C66 72(2) . . . . ?
N9 C73 C74 N10 1.7(16) . . . . ?
N9 C73 C74 N19 -117.4(13) . . . . ?
N9 C73 N20 C67 112.0(16) . . . . ?
N9 C73 N20 C68 -78.1(18) . . . . ?
O10 C1 C2 C7 4.0(14) . . . . ?
O10 C1 C2 C3 -175.3(9) . . . . ?
O15 C37 C38 C39 1.1(15) . . . . ?
O15 C37 C38 C43 -179.4(10) . . . . ?
O11 C1 C2 C7 -178.2(10) . . . . ?
O11 C1 C2 C3 2.5(16) . . . . ?
N26 C97 C98 N34 122.5(8) . . . . ?
N26 C97 C98 N25 4.6(9) . . . . ?
N33 C97 C98 N34 2.0(10) . . . . ?
N33 C97 C98 N25 -115.9(8) . . . . ?
N3 C31 C30 C29 4.6(17) . . . . ?
N3 C27 C28 C29 1.1(17) . . . . ?
N3 C26 C23 C24 105.7(11) . . . . ?
N3 C26 C23 C22 -77.1(12) . . . . ?
N5 C45 C46 C47 -1.1(16) . . . . ?
N5 C49 C48 C47 -2.4(16) . . . . ?
N36 C94 N35 C93 -165.8(9) . . . . ?
N36 C94 N35 C99 -5.7(13) . . . . ?
N28 C95 C96 N27 -3.0(9) . . . . ?
N28 C95 C96 N32 115.5(8) . . . . ?
N17 C76 C75 N11 -119.0(13) . . . . ?
N17 C76 C75 N18 1.0(15) . . . . ?
N18 C66 N19 C67 110.6(17) . . . . ?
N18 C66 N19 C74 -79(2) . . . . ?
O33 C94 N35 C93 15.1(18) . . . . ?
O33 C94 N35 C99 175.2(11) . . . . ?
N38 C101 C102 N37 -1.2(10) . . . . ?
N38 C101 C102 N30 119.7(8) . . . . ?
N12 C76 C75 N11 0.7(16) . . . . ?
N12 C76 C75 N18 120.7(12) . . . . ?
N1 C8 C5 C6 80.1(12) . . . . ?
N1 C8 C5 C4 -102.9(11) . . . . ?
N1 C9 C10 C11 -0.6(18) . . . . ?
N21 C68 N20 C73 78.0(18) 5_656 . . . ?
N21 C68 N20 C67 -113.1(17) 5_656 . . . ?
N34 C93 N35 C94 -116.3(11) 7_556 . . . ?
N34 C93 N35 C99 85.4(12) 7_556 . . . ?
N7 C71 C72 N21 132.7(11) . . . . ?
N7 C71 C72 N8 11.4(13) . . . . ?
N22 C71 C72 N21 14.6(13) . . . . ?
N22 C71 C72 N8 -106.7(11) . . . . ?
N15 C78 C77 N16 -11.6(14) . . . . ?
N15 C78 C77 N13 -128.5(11) . . . . ?
C97 N26 C83 O28 174.9(9) . . . . ?
C97 N26 C83 N25 -4.9(11) . . . . ?
C97 N26 C84 N27 86.1(11) . . . . ?
C97 N33 C92 O32 -174.8(10) . . . . ?
C97 N33 C92 N34 2.9(12) . . . . ?
C97 N33 C91 N32 -77.8(11) . . . . ?
O23 C67 N20 C73 176.5(15) . . . . ?
O23 C67 N20 C68 7(3) . . . . ?
O23 C67 N19 C74 -173.8(15) . . . . ?
O23 C67 N19 C66 -2(3) . . . . ?
N29 C101 C102 N37 -122.1(8) . . . . ?
N29 C101 C102 N30 -1.2(10) . . . . ?
N24 C99 C100 N36 -120.7(9) . . . . ?
N24 C99 C100 N23 -1.6(10) . . . . ?
C37 C38 C39 C40 179.5(10) . . . . ?
C37 C38 C43 C42 179.5(10) . . . . ?
C20 C21 C22 C23 -3.8(14) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
N14 C78 C77 N16 107.6(12) . . . . ?
N14 C78 C77 N13 -9.3(13) . . . . ?
N31 C95 C96 N27 -123.0(8) . . . . ?
N31 C95 C96 N32 -4.5(10) . . . . ?
C83 N26 C97 N33 114.0(9) . . . . ?
C83 N26 C97 C98 -0.1(10) . . . . ?
C83 N26 C84 N27 -121.7(10) . . . . ?
C83 N25 C98 N34 -117.8(9) . . . . ?
C83 N25 C98 C97 -8.0(10) . . . . ?
C21 C20 C25 C24 2.5(14) . . . . ?
C21 C20 C19 O13 -20.5(13) . . . . ?
C21 C20 C19 O12 156.4(9) . . . . ?
C38 C39 C40 C41 0.7(18) . . . . ?
C90 N32 C91 N33 -122.7(9) . . . . ?
C90 N32 C96 N27 116.8(9) . . . . ?
C90 N32 C96 C95 6.0(10) . . . . ?
C90 N31 C95 N28 -111.1(9) . . . . ?
C90 N31 C95 C96 1.7(11) . . . . ?
C90 N31 C89 N38 105.6(11) . . . . ?
C29 C32 C36 C35 -173.9(11) . . . . ?
C29 C32 C33 C34 175.7(11) . . . . ?
C51 C52 N6 C53 3.8(16) . . . . ?
C12 C11 C14 C18 21.0(18) . . . . ?
C12 C11 C14 C15 -155.1(12) . . . . ?
C12 C11 C10 C9 3.4(18) . . . . ?
C53 C54 C50 C51 -1.0(16) . . . . ?
C53 C54 C50 C47 -177.1(10) . . . . ?
C93 N34 C92 N33 -171.6(9) 7_556 . . . ?
C93 N34 C92 O32 6.0(17) 7_556 . . . ?
C93 N34 C98 C97 169.9(9) 7_556 . . . ?
C93 N34 C98 N25 -80.5(12) 7_556 . . . ?
C93 N35 C99 N24 -86.1(12) . . . . ?
C93 N35 C99 C100 163.0(9) . . . . ?
C32 C29 C28 C27 -174.6(10) . . . . ?
C32 C29 C30 C31 171.7(11) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C81 N24 C82 N25 110.5(11) . . . 7_556 ?
C81 N24 C99 N35 -110.6(10) . . . . ?
C81 N24 C99 C100 0.3(11) . . . . ?
C81 N23 C80 N37 -117.8(11) . . . . ?
C81 N23 C100 N36 113.8(10) . . . . ?
C81 N23 C100 C99 2.6(11) . . . . ?
C7 C6 C5 C8 178.0(9) . . . . ?
C7 C6 C5 C4 1.1(15) . . . . ?
C7 C2 C3 C4 -0.6(15) . . . . ?
C31 N3 C27 C28 -2.1(16) . . . . ?
C31 N3 C26 C23 -56.1(13) . . . . ?
C8 N1 C13 C12 -174.6(10) . . . . ?
C8 N1 C9 C10 174.9(10) . . . . ?
C94 N36 C88 N30 117.5(12) . . . . ?
C94 N36 C100 N23 -114.6(10) . . . . ?
C94 N36 C100 C99 -3.5(12) . . . . ?
C94 N35 C99 N24 114.3(10) . . . . ?
C94 N35 C99 C100 3.5(12) . . . . ?
C45 N5 C49 C48 0.9(15) . . . . ?
C45 N5 C44 C41 91.0(11) . . . . ?
C95 N28 C86 N29 85.8(12) . . . . ?
C95 N28 C85 O29 172.4(9) . . . . ?
C95 N28 C85 N27 -6.6(11) . . . . ?
C95 N31 C90 O31 -177.5(10) . . . . ?
C95 N31 C90 N32 2.1(11) . . . . ?
C95 N31 C89 N38 -85.6(12) . . . . ?
C42 C41 C44 N5 100.4(12) . . . . ?
C42 C41 C40 C39 -0.3(17) . . . . ?
C27 N3 C31 C30 -0.7(16) . . . . ?
C27 N3 C26 C23 130.4(10) . . . . ?
C11 C12 C13 N1 0.3(17) . . . . ?
C11 C14 C18 C17 -173.9(11) . . . . ?
C11 C14 C15 C16 175.3(11) . . . . ?
C14 C11 C10 C9 -173.8(11) . . . . ?
C14 C18 C17 N2 -2(2) . . . . ?
C14 C15 C16 N2 -1(2) . . . . ?
C52 C51 C50 C47 178.2(10) . . . . ?
C52 C51 C50 C54 2.1(15) . . . . ?
C28 C29 C32 C36 -159.9(12) . . . . ?
C28 C29 C32 C33 25.4(17) . . . . ?
C28 C29 C30 C31 -5.4(17) . . . . ?
C92 N33 C97 N26 -117.7(9) . . . . ?
C92 N33 C97 C98 -3.1(11) . . . . ?
C92 N33 C91 N32 125.5(10) . . . . ?
C92 N34 C98 C97 -0.4(11) . . . . ?
C92 N34 C98 N25 109.2(10) . . . . ?
C41 C42 C43 C38 1.4(17) . . . . ?
C98 N34 C92 N33 -1.5(12) . . . . ?
C98 N34 C92 O32 176.2(10) . . . . ?
C98 N25 C83 O28 -171.6(10) . . . . ?
C98 N25 C83 N26 8.3(11) . . . . ?
C30 C29 C32 C36 23.0(17) . . . . ?
C30 C29 C32 C33 -151.6(11) . . . . ?
C30 C29 C28 C27 2.5(17) . . . . ?
C24 C23 C22 C21 3.4(15) . . . . ?
C49 N5 C45 C46 0.8(15) . . . . ?
C49 N5 C44 C41 -83.3(11) . . . . ?
C25 C20 C21 C22 0.8(14) . . . . ?
C25 C20 C19 O13 154.9(8) . . . . ?
C25 C20 C19 O12 -28.3(13) . . . . ?
C25 C24 C23 C26 177.1(9) . . . . ?
C25 C24 C23 C22 -0.1(15) . . . . ?
C82 N24 C81 O27 -5.6(17) . . . . ?
C82 N24 C81 N23 172.4(9) . . . . ?
C82 N24 C99 N35 78.4(13) . . . . ?
C82 N24 C99 C100 -170.8(9) . . . . ?
C82 N25 C83 O28 -19.4(16) 7_556 . . . ?
C82 N25 C83 N26 160.4(9) 7_556 . . . ?
C82 N25 C98 N34 89.7(11) 7_556 . . . ?
C82 N25 C98 C97 -160.4(8) 7_556 . . . ?
C46 C47 C48 C49 2.1(15) . . . . ?
C46 C47 C50 C51 -40.5(15) . . . . ?
C46 C47 C50 C54 135.5(11) . . . . ?
C80 N37 C79 O26 -9.6(16) . . . . ?
C80 N37 C79 N38 171.2(9) . . . . ?
C80 N37 C102 N30 80.1(13) . . . . ?
C80 N37 C102 C101 -168.3(9) . . . . ?
C80 N23 C81 O27 15.4(17) . . . . ?
C80 N23 C81 N24 -162.5(9) . . . . ?
C80 N23 C100 N36 -86.1(12) . . . . ?
C80 N23 C100 C99 162.7(9) . . . . ?
C6 C7 C2 C1 -177.8(9) . . . . ?
C6 C7 C2 C3 1.6(15) . . . . ?
N35 C99 C100 N36 0.1(11) . . . . ?
N35 C99 C100 N23 119.1(9) . . . . ?
C54 C53 N6 C52 -2.5(15) . . . . ?
C2 C7 C6 C5 -1.9(15) . . . . ?
C2 C3 C4 C5 -0.1(16) . . . . ?
C88 N36 C94 O33 -13.3(19) . . . . ?
C88 N36 C94 N35 167.6(10) . . . . ?
C88 N36 C100 N23 83.9(13) . . . . ?
C88 N36 C100 C99 -165.1(10) . . . . ?
C88 N30 C87 O30 10.6(16) . . . . ?
C88 N30 C87 N29 -165.5(9) . . . . ?
C88 N30 C102 N37 -81.7(12) . . . . ?
C88 N30 C102 C101 165.5(9) . . . . ?
C84 N26 C97 N33 -91.1(10) . . . . ?
C84 N26 C97 C98 154.7(8) . . . . ?
C84 N26 C83 O28 20.1(15) . . . . ?
C84 N26 C83 N25 -159.8(9) . . . . ?
C84 N27 C96 N32 81.3(11) . . . . ?
C84 N27 C96 C95 -167.3(8) . . . . ?
C84 N27 C85 O29 -7.9(15) . . . . ?
C84 N27 C85 N28 171.1(8) . . . . ?
C44 N5 C45 C46 -173.5(9) . . . . ?
C44 N5 C49 C48 175.2(10) . . . . ?
C44 C41 C40 C39 175.3(11) . . . . ?
C101 N38 C79 O26 176.0(10) . . . . ?
C101 N38 C79 N37 -4.7(11) . . . . ?
C101 N38 C89 N31 86.6(11) . . . . ?
C101 N29 C87 O30 -175.7(10) . . . . ?
C101 N29 C87 N30 0.3(11) . . . . ?
C101 N29 C86 N28 -83.7(11) . . . . ?
C79 N38 C101 N29 115.2(10) . . . . ?
C79 N38 C101 C102 3.7(11) . . . . ?
C79 N38 C89 N31 -114.7(10) . . . . ?
C79 N37 C80 N23 113.2(11) . . . . ?
C79 N37 C102 N30 -113.1(10) . . . . ?
C79 N37 C102 C101 -1.5(11) . . . . ?
C59 N11 C58 N10 109.5(15) . . . . ?
C59 N11 C75 N18 -112.5(16) . . . . ?
C59 N11 C75 C76 -2.5(17) . . . . ?
C59 N12 C60 N13 -120.5(16) . . . . ?
C59 N12 C76 N17 114.1(15) . . . . ?
C59 N12 C76 C75 1.2(16) . . . . ?
C13 N1 C8 C5 -53.8(13) . . . . ?
C13 N1 C9 C10 -2.6(17) . . . . ?
C13 C12 C11 C14 173.9(11) . . . . ?
C13 C12 C11 C10 -3.3(17) . . . . ?
C91 N33 C97 N26 83.3(11) . . . . ?
C91 N33 C97 C98 -162.1(9) . . . . ?
C91 N33 C92 O32 -15.9(16) . . . . ?
C91 N33 C92 N34 161.8(9) . . . . ?
C91 N32 C90 O31 19.4(15) . . . . ?
C91 N32 C90 N31 -160.1(8) . . . . ?
C91 N32 C96 N27 -89.3(11) . . . . ?
C91 N32 C96 C95 159.9(8) . . . . ?
C99 N24 C81 O27 -176.6(10) . . . . ?
C99 N24 C81 N23 1.3(12) . . . . ?
C99 N24 C82 N25 -79.4(12) . . . 7_556 ?
C36 C32 C33 C34 0.7(18) . . . . ?
C9 N1 C8 C5 128.7(10) . . . . ?
C9 N1 C13 C12 2.7(16) . . . . ?
C18 C14 C15 C16 -1.0(18) . . . . ?
C18 C17 N2 C16 0.1(19) . . . . ?
C96 N27 C84 N26 -78.5(11) . . . . ?
C96 N27 C85 O29 -174.5(9) . . . . ?
C96 N27 C85 N28 4.5(11) . . . . ?
C96 N32 C90 O31 174.3(10) . . . . ?
C96 N32 C90 N31 -5.2(11) . . . . ?
C96 N32 C91 N33 85.6(11) . . . . ?
C39 C38 C43 C42 -1.0(17) . . . . ?
C26 N3 C31 C30 -173.9(10) . . . . ?
C26 N3 C27 C28 171.2(10) . . . . ?
C26 C23 C22 C21 -173.8(9) . . . . ?
C10 C11 C14 C18 -162.0(12) . . . . ?
C10 C11 C14 C15 21.9(18) . . . . ?
C65 N17 C76 N12 -119.3(15) . . . . ?
C65 N17 C76 C75 -5.7(17) . . . . ?
C65 N17 C64 N16 125.9(15) . . . . ?
C65 N18 C75 N11 113.7(16) . . . . ?
C65 N18 C75 C76 4.0(16) . . . . ?
C65 N18 C66 N19 -111.0(17) . . . . ?
C15 C14 C18 C17 2.4(18) . . . . ?
C15 C16 N2 C17 1(2) . . . . ?
N6 C53 C54 C50 1.3(17) . . . . ?
C87 N29 C101 N38 -110.6(10) . . . . ?
C87 N29 C101 C102 0.6(11) . . . . ?
C87 N29 C86 N28 110.0(10) . . . . ?
C87 N30 C88 N36 -114.7(11) . . . . ?
C87 N30 C102 N37 114.3(10) . . . . ?
C87 N30 C102 C101 1.5(11) . . . . ?
C86 N28 C95 N31 -79.3(12) . . . . ?
C86 N28 C95 C96 167.9(8) . . . . ?
C86 N28 C85 O29 10.1(15) . . . . ?
C86 N28 C85 N27 -168.9(8) . . . . ?
C86 N29 C101 N38 82.0(11) . . . . ?
C86 N29 C101 C102 -166.8(8) . . . . ?
C86 N29 C87 O30 -8.5(16) . . . . ?
C86 N29 C87 N30 167.5(8) . . . . ?
C85 N28 C95 N31 118.7(9) . . . . ?
C85 N28 C95 C96 5.9(10) . . . . ?
C85 N28 C86 N29 -114.2(10) . . . . ?
C85 N27 C84 N26 116.2(10) . . . . ?
C85 N27 C96 N32 -112.2(9) . . . . ?
C85 N27 C96 C95 -0.8(10) . . . . ?
C102 N37 C80 N23 -81.1(12) . . . . ?
C102 N37 C79 O26 -176.9(10) . . . . ?
C102 N37 C79 N38 3.8(12) . . . . ?
C102 N30 C88 N36 82.6(13) . . . . ?
C102 N30 C87 O30 174.9(10) . . . . ?
C102 N30 C87 N29 -1.2(11) . . . . ?
C48 C47 C46 C45 -0.4(15) . . . . ?
C48 C47 C50 C51 138.5(11) . . . . ?
C48 C47 C50 C54 -45.6(15) . . . . ?
C100 N36 C94 O33 -175.2(11) . . . . ?
C100 N36 C94 N35 5.7(13) . . . . ?
C100 N36 C88 N30 -82.5(14) . . . . ?
C100 N23 C81 O27 175.4(11) . . . . ?
C100 N23 C81 N24 -2.5(12) . . . . ?
C100 N23 C80 N37 84.1(12) . . . . ?
C60 N12 C59 N11 -162.0(15) . . . . ?
C60 N12 C59 O20 15(2) . . . . ?
C60 N12 C76 N17 -85.8(18) . . . . ?
C60 N12 C76 C75 161.2(14) . . . . ?
C60 N13 C61 O21 -17(2) . . . . ?
C60 N13 C61 N14 166.0(11) . . . . ?
C60 N13 C77 N16 89.9(17) . . . . ?
C60 N13 C77 C78 -159.3(12) . . . . ?
C61 N13 C60 N12 113.1(15) . . . . ?
C61 N13 C77 N16 -106.6(17) . . . . ?
C61 N13 C77 C78 4.3(15) . . . . ?
C61 N14 C78 N15 122.3(15) . . . . ?
C61 N14 C78 C77 11.6(14) . . . . ?
C61 N14 C70 N22 -128.7(13) . . . . ?
C33 C32 C36 C35 1.0(18) . . . . ?
C34 N4 C35 C36 2(2) . . . . ?
C40 C41 C44 N5 -75.1(13) . . . . ?
C57 N10 C58 N11 -110.8(15) . . . . ?
C57 N10 C74 C73 3.6(17) . . . . ?
C57 N10 C74 N19 113.8(16) . . . . ?
C57 N9 C56 N8 116.5(15) . . . 5_656 ?
C57 N9 C73 C74 -6.4(17) . . . . ?
C57 N9 C73 N20 -117.5(15) . . . . ?
C63 N15 C78 N14 -106.8(17) . . . . ?
C63 N15 C78 C77 5.2(16) . . . . ?
C63 N15 C62 N7 114.9(16) . . . . ?
C63 N16 C77 N13 125.0(16) . . . . ?
C63 N16 C77 C78 15.0(16) . . . . ?
C63 N16 C64 N17 -134.0(13) . . . . ?
C78 N15 C63 N16 3.7(17) . . . . ?
C78 N15 C63 O25 -178.5(15) . . . . ?
C78 N15 C62 N7 -83.3(17) . . . . ?
C78 N14 C61 N13 -9.4(15) . . . . ?
C78 N14 C61 O21 173.2(12) . . . . ?
C78 N14 C70 N22 78.3(16) . . . . ?
C69 N21 C72 N8 98.2(16) . . . . ?
C69 N21 C72 C71 -17.4(14) . . . . ?
C69 N22 C71 N7 -118.9(14) . . . . ?
C69 N22 C71 C72 -7.5(14) . . . . ?
C69 N22 C70 N14 123.2(13) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C71 N7 C62 N15 73.9(17) . . . . ?
C71 N7 C55 O18 -179.8(12) . . . . ?
C71 N7 C55 N8 -0.8(15) . . . . ?
C71 N22 C69 N21 -3.3(13) . . . . ?
C71 N22 C69 O22 -176.7(13) . . . . ?
C71 N22 C70 N14 -87.7(15) . . . . ?
C77 N16 C63 N15 -12.1(17) . . . . ?
C77 N16 C63 O25 170.1(15) . . . . ?
C77 N16 C64 N17 80.5(16) . . . . ?
C77 N13 C60 N12 -85.2(16) . . . . ?
C77 N13 C61 O21 180.0(13) . . . . ?
C77 N13 C61 N14 2.7(15) . . . . ?
C58 N10 C57 N9 -165.7(13) . . . . ?
C58 N10 C57 O19 11(3) . . . . ?
C58 N10 C74 C73 161.3(14) . . . . ?
C58 N10 C74 N19 -88.5(19) . . . . ?
C58 N11 C59 O20 -1(3) . . . . ?
C58 N11 C59 N12 175.7(13) . . . . ?
C58 N11 C75 N18 75(2) . . . . ?
C58 N11 C75 C76 -174.9(13) . . . . ?
C72 N21 C69 N22 13.0(13) . . . . ?
C72 N21 C69 O22 -173.2(12) . . . . ?
C72 N8 C55 O18 -172.6(12) . . . . ?
C72 N8 C55 N7 8.3(15) . . . . ?
C56 N9 C57 N10 165.4(13) . . . . ?
C56 N9 C57 O19 -12(2) . . . . ?
C56 N9 C73 C74 -162.8(14) . . . . ?
C56 N9 C73 N20 86.1(17) . . . . ?
C56 N8 C72 N21 74.1(19) 5_656 . . . ?
C56 N8 C72 C71 -170.6(12) 5_656 . . . ?
C56 N8 C55 O18 -14(2) 5_656 . . . ?
C56 N8 C55 N7 166.8(12) 5_656 . . . ?
C73 N9 C57 N10 8.7(17) . . . . ?
C73 N9 C57 O19 -168.6(15) . . . . ?
C73 N9 C56 N8 -88.8(17) . . . 5_656 ?
C73 C74 N19 C67 -6.1(17) . . . . ?
C73 C74 N19 C66 -177.8(14) . . . . ?
C70 N22 C69 N21 149.1(12) . . . . ?
C70 N22 C69 O22 -24(2) . . . . ?
C70 N22 C71 N7 89.6(16) . . . . ?
C70 N22 C71 C72 -159.0(13) . . . . ?
C70 N14 C61 N13 -165.5(12) . . . . ?
C70 N14 C61 O21 17(2) . . . . ?
C70 N14 C78 N15 -82.3(17) . . . . ?
C70 N14 C78 C77 166.9(12) . . . . ?
C76 N17 C65 N18 8.4(18) . . . . ?
C76 N17 C65 O24 -173.9(15) . . . . ?
C76 N17 C64 N16 -80.5(19) . . . . ?
C76 N12 C59 N11 -2.8(17) . . . . ?
C76 N12 C59 O20 174.2(14) . . . . ?
C76 N12 C60 N13 82.6(18) . . . . ?
C74 N10 C57 N9 -7.5(18) . . . . ?
C74 N10 C57 O19 169.7(16) . . . . ?
C74 N10 C58 N11 93.2(17) . . . . ?
C74 C73 N20 C67 -0.1(17) . . . . ?
C74 C73 N20 C68 169.7(14) . . . . ?
C75 N11 C59 O20 -173.4(15) . . . . ?
C75 N11 C59 N12 3.4(18) . . . . ?
C75 N11 C58 N10 -78.9(18) . . . . ?
C75 N18 C65 N17 -7.6(17) . . . . ?
C75 N18 C65 O24 174.6(15) . . . . ?
C75 N18 C66 N19 90.3(18) . . . . ?
C89 N38 C101 N29 -84.3(11) . . . . ?
C89 N38 C101 C102 164.2(8) . . . . ?
C89 N38 C79 O26 15.7(16) . . . . ?
C89 N38 C79 N37 -165.0(9) . . . . ?
C89 N31 C90 O31 -7.5(16) . . . . ?
C89 N31 C90 N32 172.1(9) . . . . ?
C89 N31 C95 N28 79.0(12) . . . . ?
C89 N31 C95 C96 -168.2(9) . . . . ?
C62 N7 C71 N22 -77.0(17) . . . . ?
C62 N7 C71 C72 171.2(13) . . . . ?
C62 N7 C55 O18 2(2) . . . . ?
C62 N7 C55 N8 -179.1(12) . . . . ?
C62 N15 C63 N16 167.0(13) . . . . ?
C62 N15 C63 O25 -15(2) . . . . ?
C62 N15 C78 N14 90.0(18) . . . . ?
C62 N15 C78 C77 -158.1(14) . . . . ?
C64 N17 C65 N18 164.6(13) . . . . ?
C64 N17 C65 O24 -18(2) . . . . ?
C64 N17 C76 N12 86.1(18) . . . . ?
C64 N17 C76 C75 -160.4(15) . . . . ?
C64 N16 C63 N15 -160.6(12) . . . . ?
C64 N16 C63 O25 22(2) . . . . ?
C64 N16 C77 N13 -87.6(18) . . . . ?
C64 N16 C77 C78 162.4(12) . . . . ?
C66 N18 C65 N17 -167.7(14) . . . . ?
C66 N18 C65 O24 14(2) . . . . ?
C66 N18 C75 N11 -85.5(19) . . . . ?
C66 N18 C75 C76 164.8(13) . . . . ?
C68 N21 C69 N22 -168.3(11) 5_656 . . . ?
C68 N21 C69 O22 6(2) 5_656 . . . ?
C68 N21 C72 N8 -80.6(19) 5_656 . . . ?
C68 N21 C72 C71 163.9(12) 5_656 . . . ?
C23 C24 C25 C20 -2.9(14) . . . . ?
C19 C20 C21 C22 176.0(9) . . . . ?
C19 C20 C25 C24 -172.9(8) . . . . ?
C43 C38 C39 C40 0.0(17) . . . . ?
C43 C42 C41 C44 -176.4(10) . . . . ?
C43 C42 C41 C40 -0.7(17) . . . . ?
C50 C51 C52 N6 -3.7(17) . . . . ?
C50 C47 C46 C45 178.6(10) . . . . ?
C50 C47 C48 C49 -176.9(10) . . . . ?
C3 C4 C5 C8 -177.1(9) . . . . ?
C3 C4 C5 C6 -0.2(15) . . . . ?
C55 N8 C72 N21 -127.8(15) . . . . ?
C55 N8 C72 C71 -12.5(14) . . . . ?
C55 N7 C71 N22 104.7(15) . . . . ?
C55 N7 C71 C72 -7.1(15) . . . . ?
C55 N7 C62 N15 -108.0(14) . . . . ?
N20 C73 C74 N10 122.5(12) . . . . ?
N20 C73 C74 N19 3.5(15) . . . . ?
N20 C67 N19 C74 6.3(19) . . . . ?
N20 C67 N19 C66 177.9(14) . . . . ?
N19 C67 N20 C73 -3.6(18) . . . . ?
N19 C67 N20 C68 -173.4(14) . . . . ?

_smtbx_masks_special_details     ?
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 -0.376 0.250 1084.1 328.7 ?
2 0.000 -0.072 0.750 1084.1 329.2 ?
3 0.187 0.333 0.688 53.5 21.7 ?
4 0.187 0.667 0.188 53.5 25.4 ?
5 0.187 0.133 0.417 8.0 0.0 ?
6 0.187 0.867 0.917 8.0 0.0 ?
7 0.500 0.238 0.250 1084.1 328.7 ?
8 0.500 -0.002 0.750 1084.1 329.2 ?
9 0.313 0.167 0.312 53.5 24.0 ?
10 0.313 0.833 0.812 53.5 20.2 ?
11 0.313 0.367 0.583 8.0 0.0 ?
12 0.313 0.633 0.083 8.0 0.0 ?
13 0.687 0.167 0.188 53.5 25.4 ?
14 0.687 0.833 0.688 53.5 21.7 ?
15 0.687 0.367 0.917 8.0 0.0 ?
16 0.687 0.633 0.417 8.0 0.0 ?
17 0.813 0.333 0.812 53.5 20.2 ?
18 0.813 0.667 0.312 53.5 24.0 ?
19 0.813 0.133 0.083 8.0 0.0 ?
20 0.813 0.867 0.583 8.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form

_vrf_PLAT972_U3bcbpy3CB8_170K_B  
;
PROBLEM: Check Calcd Resid. Dens. 1.77Ang From O7 -3.96 eA-3
Check Calcd Resid. Dens. 0.80Ang From U3 -3.15 eA-3 
Check Calcd Resid. Dens. 1.68Ang From O14 -3.08 eA-3 
Check Calcd Resid. Dens. 1.99Ang From C21 -2.98 eA-3 
Check Calcd Resid. Dens. 0.59Ang From U3 -2.92 eA-3 
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT976_U3bcbpy3CB8_170K_B  
;
PROBLEM: Check Calcd Resid. Dens. 1.07Ang From O2 . -2.14 eA-3 
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT420_U3bcbpy3CB8_170K_B  
;
PROBLEM:  D-H Bond Without Acceptor O16 --H16A . Please Check 
D-H Bond Without Acceptor O16 --H16B . Please Check 
D-H Bond Without Acceptor O17 --H17B . Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with water molecules have been removed by the solvent-masking
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_170K_B  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_260K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218696'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.341(3)
_cell_length_b                   17.1620(12)
_cell_length_c                   36.333(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.839(2)
_cell_angle_gamma                90
_cell_volume                     25122(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7627.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            129009
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19185
_reflns_number_total             28453
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.824
_refine_diff_density_min         -2.550
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         28453
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+523.0466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_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
3.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C99(H99), C101(H101), C96(H96), C100(H100), C102(H102),
 C71(H71), C77(H77), C73(H73), C78(H78), C75(H75), C74(H74), C72(H72), C76(H76),
  C95(H95)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C80(H80A,H80B), C86(H86A,H86B), C93(H93A,H93B), C26(H26A,
 H26B), C44(H44A,H44B), C88(H88A,H88B), C82(H82A,H82B), C84(H84A,H84B), C8(H8A,
 H8B), C56(H56A,H56B), C91(H91A,H91B), C60(H60A,H60B), C64(H64A,H64B), C58(H58A,
 H58B), C66(H66A,H66B), C62(H62A,H62B), C70(H70A,H70B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C6(H6), C25(H25), C52(H52), C46(H46), C4(H4), C3(H3),
 C24(H24), C43(H43), C7(H7), C49(H49), C51(H51), C12(H12), C27(H27), C31(H31),
 C42(H42), C45(H45), C28(H28), C53(H53), C9(H9), C30(H30), C13(H13), C54(H54),
 C33(H33), C34(H34), C10(H10), C39(H39), C36(H36), C48(H48), C18(H18), C17(H17),
  C15(H15), C16(H16), C40(H40), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33028(2) 0.13998(2) -0.65754(2) 0.02571(9) Uani 1 1 d . . . . .
U2 U 0.34319(2) -0.06529(2) -0.70938(2) 0.02672(9) Uani 1 1 d . . . . .
U3 U 0.40839(2) 0.08321(2) -0.64025(2) 0.04289(12) Uani 1 1 d . . . . .
O22 O 0.5806(2) 0.3398(5) -0.5188(4) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.35622(14) 0.0448(3) -0.6684(2) 0.0343(15) Uani 1 1 d . . . . .
O8 O 0.38714(15) 0.1673(4) -0.6143(3) 0.0401(17) Uani 1 1 d . . . . .
O14 O 0.31230(16) -0.1824(3) -0.7596(2) 0.0355(15) Uani 1 1 d . . . . .
O13 O 0.29366(16) -0.0607(4) -0.7172(3) 0.0392(16) Uani 1 1 d . . . . .
O12 O 0.28242(16) 0.0633(4) -0.7170(2) 0.0362(15) Uani 1 1 d . . . . .
O4 O 0.32329(18) -0.0087(4) -0.7600(2) 0.0416(16) Uani 1 1 d . . . . .
O3 O 0.36058(17) -0.1275(4) -0.6609(2) 0.0399(16) Uani 1 1 d . . . . .
O10 O 0.34109(16) 0.2559(4) -0.6134(2) 0.0359(15) Uani 1 1 d . . . . .
O2 O 0.32497(17) 0.1970(3) -0.7025(2) 0.0367(15) Uani 1 1 d . . . . .
O1 O 0.33336(17) 0.0858(4) -0.6135(2) 0.0373(15) Uani 1 1 d . . . . .
O15 O 0.35932(17) -0.1506(4) -0.7481(2) 0.0393(16) Uani 1 1 d . . . . .
O16 O 0.27735(17) 0.1969(5) -0.6802(3) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.267319 0.164714 -0.673949 0.077 Uiso 1 1 d R U . . .
H16B H 0.263824 0.201590 -0.709863 0.077 Uiso 1 1 d R U . . .
O18 O 0.45115(17) 0.1871(4) -0.5968(3) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.39341(19) 0.1407(5) -0.6898(3) 0.0513(19) Uani 1 1 d . . . . .
O9 O 0.39601(17) -0.0307(4) -0.6838(3) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.27198(18) -0.0060(4) -0.7280(2) 0.0171(15) Uani 1 1 d . U . . .
C21 C 0.2258(2) -0.0957(5) -0.7791(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.239665 -0.126328 -0.782080 0.039 Uiso 1 1 calc R U . . .
O29 O 0.30085(17) 0.6526(4) -0.6044(3) 0.0413(17) Uani 1 1 d . . . . .
N26 N 0.29304(19) 0.8783(4) -0.3257(3) 0.0310(17) Uani 1 1 d . . . . .
N3 N 0.11370(18) -0.0886(5) -0.8658(3) 0.0349(18) Uani 1 1 d . . . . .
O11 O 0.3856(2) 0.2237(4) -0.5439(3) 0.063(2) Uani 1 1 d . . . . .
O26 O 0.2752(2) 1.0456(4) -0.5627(3) 0.0498(19) Uani 1 1 d . . . . .
O5 O 0.4276(2) 0.0275(4) -0.5889(3) 0.065(3) Uani 1 1 d . . . . .
O31 O 0.20932(19) 0.9302(4) -0.6592(3) 0.0461(18) Uani 1 1 d . . . . .
N38 N 0.3004(2) 0.9650(5) -0.5848(3) 0.0357(18) Uani 1 1 d . . . . .
N33 N 0.33106(19) 0.7701(4) -0.3003(3) 0.0322(17) Uani 1 1 d . . . . .
O28 O 0.26853(18) 0.9773(4) -0.3795(3) 0.0456(18) Uani 1 1 d . . . . .
N29 N 0.33785(19) 0.8549(5) -0.5605(3) 0.0335(17) Uani 1 1 d . . . . .
N24 N 0.3448(2) 1.0038(5) -0.3776(3) 0.042(2) Uani 1 1 d . . . . .
N1 N 0.3370(2) 0.5909(4) -0.4949(3) 0.0353(18) Uani 1 1 d . . . . .
N4 N -0.0231(3) -0.0132(8) -1.0942(3) 0.069(3) Uani 1 1 d . . . . .
O27 O 0.3004(2) 1.0631(5) -0.4429(3) 0.056(2) Uani 1 1 d . . . . .
O19 O 0.41858(19) 0.3538(5) -0.6866(3) 0.060(2) Uani 1 1 d . . . . .
N28 N 0.29311(18) 0.7817(4) -0.6269(3) 0.0307(17) Uani 1 1 d . . . . .
N11 N 0.4297(2) 0.5592(7) -0.7102(4) 0.061(3) Uani 1 1 d . . . . .
N12 N 0.4225(2) 0.6619(6) -0.6802(4) 0.062(3) Uani 1 1 d . . . . .
O33 O 0.3936(2) 0.7873(5) -0.3801(3) 0.059(2) Uani 1 1 d . . . . .
N27 N 0.25025(19) 0.7017(4) -0.6649(3) 0.0324(17) Uani 1 1 d . . . . .
N17 N 0.4803(3) 0.6984(7) -0.6416(4) 0.068(3) Uani 1 1 d . . . . .
N23 N 0.3464(2) 1.0207(5) -0.4368(3) 0.0400(19) Uani 1 1 d . . . . .
N16 N 0.4785(3) 0.7810(6) -0.5884(4) 0.062(3) Uani 1 1 d . . . . .
N15 N 0.4813(2) 0.8324(6) -0.5306(4) 0.069(3) Uani 1 1 d . . . . .
N36 N 0.3833(2) 0.9104(6) -0.4120(3) 0.045(2) Uani 1 1 d . . . . .
N32 N 0.2131(2) 0.8121(4) -0.6855(3) 0.0348(18) Uani 1 1 d . . . . .
N35 N 0.3819(2) 0.8924(5) -0.3523(3) 0.042(2) Uani 1 1 d . . . . .
O30 O 0.3665(2) 0.7656(4) -0.5017(3) 0.053(2) Uani 1 1 d . . . . .
O20 O 0.38944(19) 0.5549(5) -0.6989(3) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.2258(4) 0.7097(8) -0.4497(5) 0.078(4) Uani 1 1 d . . . . .
O23 O 0.5597(2) 0.4567(6) -0.6125(3) 0.070(3) Uani 1 1 d . . . . .
N5 N 0.3168(3) -0.4368(5) -0.9120(3) 0.045(2) Uani 1 1 d . . . . .
O32 O 0.3648(2) 0.7046(4) -0.3136(3) 0.054(2) Uani 1 1 d . . . . .
N37 N 0.3309(2) 1.0110(5) -0.5137(3) 0.0395(19) Uani 1 1 d . . . . .
N34 N 0.3639(2) 0.8397(5) -0.3094(3) 0.040(2) Uani 1 1 d . . . . .
N31 N 0.25636(19) 0.8935(4) -0.6511(3) 0.0331(17) Uani 1 1 d . . . . .
N25 N 0.3242(2) 0.9465(5) -0.3387(3) 0.0355(18) Uani 1 1 d . . . . .
O17 O 0.4580(2) 0.0519(5) -0.6382(4) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.470474 0.091881 -0.629478 0.118 Uiso 1 1 d R U . . .
H17B H 0.451504 0.043757 -0.665581 0.118 Uiso 1 1 d R U . . .
N6 N 0.2732(2) -0.2583(6) -1.1149(3) 0.052(2) Uani 1 1 d . . . . .
C97 C 0.3259(2) 0.8491(5) -0.2923(3) 0.0298(19) Uani 1 1 d . . . . .
H97 H 0.332441 0.855201 -0.261042 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3344(2) -0.1956(5) -0.7654(3) 0.034(2) Uani 1 1 d . . . . .
O25 O 0.5298(2) 0.8008(6) -0.5197(4) 0.080(3) Uani 1 1 d . . . . .
O24 O 0.5331(2) 0.6511(6) -0.6072(3) 0.075(3) Uani 1 1 d . . . . .
N14 N 0.4273(2) 0.7777(6) -0.5643(4) 0.064(3) Uani 1 1 d . . . . .
N30 N 0.3661(2) 0.8975(5) -0.4893(3) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.23781(19) -0.0265(5) -0.7530(3) 0.0257(18) Uani 1 1 d . . . . .
N13 N 0.4212(2) 0.7431(6) -0.6272(4) 0.070(3) Uani 1 1 d . . . . .
O21 O 0.3903(2) 0.6782(5) -0.6098(4) 0.082(3) Uani 1 1 d . . . . .
N22 N 0.5584(2) 0.2265(6) -0.5119(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.5444(2) 0.2586(6) -0.5806(5) 0.068(3) Uani 1 1 d . . . . .
N20 N 0.5239(2) 0.3516(7) -0.6418(4) 0.062(3) Uani 1 1 d . . . . .
C89 C 0.2743(3) 0.9659(6) -0.6338(3) 0.038(2) Uani 1 1 d . . . . .
H89A H 0.258769 1.007264 -0.640717 0.045 Uiso 1 1 calc R U . . .
H89B H 0.283911 0.977542 -0.649576 0.045 Uiso 1 1 calc R U . . .
C1 C 0.3632(3) 0.2700(6) -0.5706(4) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.1931(2) -0.1177(5) -0.8003(3) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.184773 -0.162710 -0.818067 0.042 Uiso 1 1 calc R U . . .
C98 C 0.3482(2) 0.8971(5) -0.2988(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.364410 0.927856 -0.271460 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3328(2) -0.2674(5) -0.7911(3) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.3621(2) 0.3480(6) -0.5540(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.3356(3) 0.4752(6) -0.5690(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.318779 0.509773 -0.589370 0.046 Uiso 1 1 calc R U . . .
C99 C 0.3771(3) 0.9750(6) -0.3603(3) 0.040(2) Uani 1 1 d . . . . .
H99 H 0.394552 1.004237 -0.333079 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2169(2) 0.0191(5) -0.7497(3) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.224447 0.066348 -0.734132 0.040 Uiso 1 1 calc R U . . .
C79 C 0.2990(2) 1.0112(5) -0.5549(3) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.2963(3) -0.2322(7) -1.0745(4) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.307216 -0.187467 -1.073259 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2981(3) -0.3675(6) -0.9931(4) 0.043(2) Uani 1 1 d . . . . .
C81 C 0.3277(3) 1.0333(6) -0.4215(4) 0.038(2) Uani 1 1 d . . . . .
C83 C 0.2931(3) 0.9379(5) -0.3510(3) 0.039(2) Uani 1 1 d . . . . .
C80 C 0.3396(3) 1.0616(6) -0.4762(4) 0.042(2) Uani 1 1 d . . . . .
H80A H 0.359017 1.091768 -0.466836 0.050 Uiso 1 1 calc R U . . .
H80B H 0.321505 1.097757 -0.487034 0.050 Uiso 1 1 calc R U . . .
C86 C 0.3282(2) 0.8033(6) -0.5984(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 0.341510 0.756227 -0.586019 0.044 Uiso 1 1 calc R U . . .
H86B H 0.333092 0.828584 -0.617580 0.044 Uiso 1 1 calc R U . . .
C101 C 0.3332(2) 0.9376(6) -0.5663(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 0.340961 0.958557 -0.583449 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3311(3) -0.3811(6) -0.9575(4) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.347383 -0.365477 -0.960466 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3861(3) 0.4445(6) -0.4937(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.402870 0.458637 -0.463470 0.053 Uiso 1 1 calc R U . . .
C32 C 0.0338(2) -0.0472(7) -1.0057(3) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.3865(2) 0.3720(6) -0.5092(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.403744 0.337949 -0.489227 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1848(2) -0.0048(7) -0.7695(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.171237 0.024801 -0.765548 0.049 Uiso 1 1 calc R U . . .
C90 C 0.2247(2) 0.8838(5) -0.6641(3) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.3072(3) -0.3193(6) -0.8092(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.290619 -0.311066 -0.805598 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3367(2) 0.3994(5) -0.5836(3) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.319996 0.383948 -0.613563 0.043 Uiso 1 1 calc R U . . .
C87 C 0.3565(2) 0.8310(6) -0.5168(4) 0.038(2) Uani 1 1 d . . . . .
C96 C 0.2367(2) 0.7740(5) -0.6904(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.227661 0.767650 -0.722786 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2952(3) 0.6277(6) -0.4725(4) 0.043(2) Uani 1 1 d . . . . .
C49 C 0.2848(3) -0.4248(6) -0.9456(4) 0.048(3) Uani 1 1 d . . . . .
H49 H 0.269061 -0.439954 -0.941495 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3064(3) -0.2632(6) -1.0333(4) 0.047(3) Uani 1 1 d . . . . .
H51 H 0.324134 -0.242279 -1.005519 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1729(2) -0.0721(5) -0.7950(3) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.0633(2) -0.0635(6) -0.9571(3) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.2840(3) 0.5917(6) -0.5132(4) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.261636 0.579297 -0.534038 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2889(3) -0.3280(6) -1.0351(4) 0.040(2) Uani 1 1 d . . . . .
C93 C 0.3910(3) 0.8568(7) -0.3104(4) 0.044(3) Uani 1 1 d . . . . .
H93A H 0.402876 0.808854 -0.305709 0.053 Uiso 1 1 calc R U . . .
H93B H 0.406126 0.891346 -0.284989 0.053 Uiso 1 1 calc R U . . .
C85 C 0.2829(2) 0.7066(5) -0.6295(3) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.1378(2) -0.1010(7) -0.8152(3) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.138799 -0.156231 -0.808714 0.054 Uiso 1 1 calc R U . . .
H26B H 0.129857 -0.074216 -0.800001 0.054 Uiso 1 1 calc R U . . .
C27 C 0.0945(2) -0.1488(6) -0.8915(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.098291 -0.198114 -0.878563 0.050 Uiso 1 1 calc R U . . .
C94 C 0.3870(3) 0.8552(7) -0.3813(4) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.1099(2) -0.0185(6) -0.8838(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.124025 0.021902 -0.865248 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3281(3) -0.4658(6) -0.8656(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.349643 -0.490754 -0.849906 0.058 Uiso 1 1 calc R U . . .
H44B H 0.312452 -0.503685 -0.869056 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3059(3) -0.3832(6) -0.8327(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.288311 -0.418041 -0.845107 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3405(3) -0.4179(7) -0.9170(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.362640 -0.429085 -0.893822 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0688(3) -0.1367(6) -0.9376(4) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.055114 -0.178096 -0.955639 0.058 Uiso 1 1 calc R U . . .
C88 C 0.3934(3) 0.8947(8) -0.4410(4) 0.048(3) Uani 1 1 d . . . . .
H88A H 0.409957 0.932671 -0.434477 0.057 Uiso 1 1 calc R U . . .
H88B H 0.403554 0.843554 -0.433581 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3304(3) -0.3968(6) -0.8381(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.2711(3) 0.6525(7) -0.4638(4) 0.050(3) Uani 1 1 d . . . . .
C53 C 0.2558(3) -0.3213(8) -1.1170(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.238578 -0.340573 -1.145675 0.069 Uiso 1 1 calc R U . . .
C92 C 0.3544(3) 0.7663(6) -0.3081(4) 0.041(2) Uani 1 1 d . . . . .
C100 C 0.3786(3) 0.9886(6) -0.4014(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.396670 1.023713 -0.393299 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3495(3) 0.6224(8) -0.4538(4) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.372178 0.631866 -0.433135 0.071 Uiso 1 1 calc R U . . .
C102 C 0.3540(3) 0.9695(6) -0.5163(3) 0.035(2) Uani 1 1 d . . . . .
H102 H 0.372282 1.002762 -0.509550 0.042 Uiso 1 1 calc R U . . .
C82 C 0.3345(3) 1.0167(5) -0.3487(4) 0.043(3) Uani 1 1 d . . . . .
H82A H 0.316287 1.053557 -0.363702 0.052 Uiso 1 1 calc R U . . .
H82B H 0.352794 1.039853 -0.320002 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0856(3) -0.0054(6) -0.9288(4) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.083708 0.043543 -0.941138 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5360(3) 0.1653(7) -0.5424(6) 0.066(4) Uani 1 1 d . . . . .
H71 H 0.547470 0.115234 -0.535276 0.079 Uiso 1 1 calc R U . . .
C65 C 0.5043(3) 0.6488(8) -0.6374(5) 0.066(4) Uani 1 1 d . . . . .
C13 C 0.3056(3) 0.5736(6) -0.5238(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.297594 0.549159 -0.551428 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2629(3) -0.3573(7) -1.0784(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.250697 -0.400382 -1.080917 0.062 Uiso 1 1 calc R U . . .
C84 C 0.2327(2) 0.6283(5) -0.6811(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.248439 0.586060 -0.665003 0.044 Uiso 1 1 calc R U . . .
H84B H 0.222545 0.622882 -0.713617 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3607(3) 0.5792(5) -0.5073(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.354846 0.615429 -0.531623 0.047 Uiso 1 1 calc R U . . .
H8B H 0.383013 0.591618 -0.480730 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4109(3) 0.7266(7) -0.6011(5) 0.058(3) Uani 1 1 d . . . . .
C56 C 0.4655(3) 0.2332(7) -0.6595(5) 0.060(4) Uani 1 1 d . . . . .
H56A H 0.469288 0.198519 -0.676977 0.072 Uiso 1 1 calc R U . . .
H56B H 0.443041 0.224424 -0.669433 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4791(3) 0.1864(6) -0.5849(5) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.0051(3) -0.0929(7) -1.0272(4) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.004430 -0.136001 -1.012239 0.059 Uiso 1 1 calc R U . . .
C91 C 0.1781(3) 0.7958(6) -0.7145(4) 0.041(2) Uani 1 1 d . . . . .
H91A H 0.166322 0.841480 -0.715421 0.049 Uiso 1 1 calc R U . . .
H91B H 0.170888 0.786261 -0.745575 0.049 Uiso 1 1 calc R U . . .
C59 C 0.4122(3) 0.5871(8) -0.6965(4) 0.058(3) Uani 1 1 d . . . . .
C34 C -0.0223(3) -0.0732(9) -1.0709(4) 0.063(4) Uani 1 1 d . . . . .
H34 H -0.041132 -0.104138 -1.084649 0.075 Uiso 1 1 calc R U . . .
C77 C 0.4447(3) 0.8064(7) -0.6093(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.437612 0.847460 -0.632163 0.079 Uiso 1 1 calc R U . . .
C57 C 0.4424(3) 0.3650(7) -0.6867(4) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.3287(3) 0.6412(8) -0.4417(5) 0.067(4) Uani 1 1 d . . . . .
H10 H 0.337404 0.662616 -0.413067 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3574(3) -0.2805(7) -0.7956(4) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.374877 -0.245287 -0.783423 0.064 Uiso 1 1 calc R U . . .
C63 C 0.5000(3) 0.8054(8) -0.5443(5) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.0333(3) 0.0152(8) -1.0299(4) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.051804 0.046870 -1.017759 0.073 Uiso 1 1 calc R U . . .
C73 C 0.4896(3) 0.3343(8) -0.6811(5) 0.061(4) Uani 1 1 d . . . . .
H73 H 0.488961 0.296087 -0.701640 0.074 Uiso 1 1 calc R U . . .
C69 C 0.5621(3) 0.2806(8) -0.5353(6) 0.063(4) Uani 1 1 d . . . . .
C78 C 0.4464(3) 0.8354(7) -0.5679(6) 0.072(5) Uani 1 1 d . . . . .
H78 H 0.437245 0.887939 -0.572726 0.087 Uiso 1 1 calc R U . . .
C60 C 0.4041(3) 0.7169(8) -0.6731(6) 0.076(4) Uani 1 1 d . . . . .
H60A H 0.398566 0.761707 -0.692728 0.091 Uiso 1 1 calc R U . . .
H60B H 0.383510 0.692659 -0.682582 0.091 Uiso 1 1 calc R U . . .
C48 C 0.2745(3) -0.3903(7) -0.9866(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.252021 -0.382221 -1.009675 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2398(4) 0.6246(8) -0.4880(6) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.233079 0.584884 -0.509357 0.084 Uiso 1 1 calc R U . . .
C64 C 0.4907(4) 0.7727(8) -0.6161(6) 0.084(5) Uani 1 1 d . . . . .
H64A H 0.514716 0.775613 -0.596080 0.100 Uiso 1 1 calc R U . . .
H64B H 0.482344 0.815557 -0.637740 0.100 Uiso 1 1 calc R U . . .
C17 C 0.2174(4) 0.6556(9) -0.4809(7) 0.085(5) Uani 1 1 d . . . . .
H17 H 0.195691 0.637345 -0.498857 0.103 Uiso 1 1 calc R U . . .
C58 C 0.4233(3) 0.4836(9) -0.7326(4) 0.066(4) Uani 1 1 d . . . . .
H58A H 0.402184 0.464072 -0.741389 0.079 Uiso 1 1 calc R U . . .
H58B H 0.421541 0.490831 -0.760480 0.079 Uiso 1 1 calc R U . . .
C66 C 0.5045(4) 0.5483(9) -0.6847(6) 0.075(4) Uani 1 1 d . . . . .
H66A H 0.527335 0.565638 -0.668062 0.090 Uiso 1 1 calc R U . . .
H66B H 0.494105 0.554161 -0.717263 0.090 Uiso 1 1 calc R U . . .
C15 C 0.2806(4) 0.7104(8) -0.4306(5) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.301989 0.730727 -0.412555 0.073 Uiso 1 1 calc R U . . .
C75 C 0.4530(3) 0.6161(9) -0.7064(5) 0.069(4) Uani 1 1 d . . . . .
H75 H 0.447431 0.628868 -0.736624 0.083 Uiso 1 1 calc R U . . .
C74 C 0.4765(3) 0.4143(9) -0.7049(5) 0.067(4) Uani 1 1 d . . . . .
H74 H 0.470258 0.413438 -0.736160 0.080 Uiso 1 1 calc R U . . .
C72 C 0.5233(3) 0.1931(7) -0.5890(6) 0.074(5) Uani 1 1 d . . . . .
H72 H 0.525002 0.152159 -0.606280 0.089 Uiso 1 1 calc R U . . .
C62 C 0.5045(3) 0.1230(8) -0.5114(6) 0.078(5) Uani 1 1 d . . . . .
H62A H 0.515692 0.073016 -0.503161 0.094 Uiso 1 1 calc R U . . .
H62B H 0.481328 0.112828 -0.524946 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2564(5) 0.7356(9) -0.4260(5) 0.078(5) Uani 1 1 d . . . . .
H16 H 0.262443 0.774219 -0.404317 0.093 Uiso 1 1 calc R U . . .
C67 C 0.5323(3) 0.4268(10) -0.6399(5) 0.066(4) Uani 1 1 d . . . . .
C40 C 0.3563(3) -0.3467(7) -0.8184(4) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.373660 -0.356896 -0.820273 0.064 Uiso 1 1 calc R U . . .
C76 C 0.4480(3) 0.6870(8) -0.6848(5) 0.069(4) Uani 1 1 d . . . . .
H76 H 0.440871 0.733123 -0.704520 0.082 Uiso 1 1 calc R U . . .
C70 C 0.5838(3) 0.2151(9) -0.4631(6) 0.090(6) Uani 1 1 d . . . . .
H70A H 0.593294 0.163591 -0.458416 0.108 Uiso 1 1 calc R U . . .
H70B H 0.601356 0.252769 -0.452625 0.108 Uiso 1 1 calc R U . . .
N19 N 0.5046(3) 0.4658(7) -0.6750(4) 0.067(3) Uani 1 1 d . . . . .
N9 N 0.4682(2) 0.3122(6) -0.6698(4) 0.060(3) Uani 1 1 d . . . . .
N8 N 0.4887(2) 0.2134(6) -0.6109(4) 0.059(3) Uani 1 1 d . . . . .
N7 N 0.5062(2) 0.1580(6) -0.5454(4) 0.057(3) Uani 1 1 d . . . . .
N10 N 0.4481(2) 0.4271(7) -0.7049(4) 0.058(3) Uani 1 1 d . . . . .
N18 N 0.4881(3) 0.5979(7) -0.6731(4) 0.064(3) Uani 1 1 d . . . . .
C35 C 0.0036(4) 0.0292(10) -1.0738(5) 0.072(4) Uani 1 1 d . . . . .
H35 H 0.003034 0.072506 -1.089623 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3605(3) 0.4975(5) -0.5230(4) 0.037(2) Uani 1 1 d . . . . .
C68 C 0.5472(4) 0.2940(8) -0.6143(6) 0.078(5) Uani 1 1 d . . . . .
H68A H 0.569189 0.316424 -0.598330 0.093 Uiso 1 1 calc R U . . .
H68B H 0.545331 0.253173 -0.634256 0.093 Uiso 1 1 calc R U . . .
C95 C 0.2670(2) 0.8281(5) -0.6647(3) 0.0303(19) Uani 1 1 d . . . . .
H95 H 0.272878 0.845033 -0.684717 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7209(5) . ?
U1 O7 2.270(6) . ?
U1 O8 2.343(6) . ?
U1 O12 2.442(6) . ?
U1 O10 2.404(6) . ?
U1 O2 1.782(6) . ?
U1 O1 1.777(6) . ?
U1 O16 2.470(7) . ?
U2 U3 3.7003(5) . ?
U2 O7 2.245(6) . ?
U2 O14 2.527(6) . ?
U2 O13 2.336(6) . ?
U2 O4 1.765(7) . ?
U2 O3 1.777(7) . ?
U2 O15 2.481(6) . ?
U2 O9 2.308(7) . ?
U2 C37 2.874(10) . ?
U3 O7 2.271(6) . ?
U3 O8 2.308(6) . ?
U3 O18 2.496(7) . ?
U3 O6 1.777(8) . ?
U3 O9 2.351(7) . ?
U3 O5 1.778(9) . ?
U3 O17 2.513(9) . ?
O22 C69 1.258(15) . ?
O14 C37 1.269(11) . ?
O13 C19 1.307(10) . ?
O12 C19 1.265(10) . ?
O10 C1 1.280(12) . ?
O15 C37 1.274(11) . ?
O16 H16A 0.8660 . ?
O16 H16B 0.8665 . ?
O18 C55 1.202(13) . ?
C19 C20 1.426(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.410(12) . ?
C21 C22 1.388(13) . ?
O29 C85 1.232(11) . ?
N26 C97 1.435(12) . ?
N26 C83 1.377(12) . ?
N26 C84 1.462(11) 7_564 ?
N3 C26 1.492(12) . ?
N3 C27 1.340(12) . ?
N3 C31 1.327(12) . ?
O11 C1 1.238(12) . ?
O26 C79 1.205(12) . ?
O31 C90 1.195(11) . ?
N38 C89 1.446(12) . ?
N38 C79 1.380(12) . ?
N38 C101 1.441(12) . ?
N33 C97 1.443(11) . ?
N33 C92 1.365(12) . ?
N33 C91 1.442(12) 7_564 ?
O28 C83 1.233(11) . ?
N29 C86 1.455(13) . ?
N29 C101 1.432(12) . ?
N29 C87 1.336(13) . ?
N24 C99 1.434(13) . ?
N24 C81 1.377(13) . ?
N24 C82 1.437(13) . ?
N1 C9 1.340(13) . ?
N1 C13 1.306(13) . ?
N1 C8 1.519(12) . ?
N4 C34 1.316(18) . ?
N4 C35 1.302(18) . ?
O27 C81 1.213(12) . ?
O19 C57 1.217(13) . ?
N28 C86 1.462(11) . ?
N28 C85 1.371(11) . ?
N28 C95 1.443(11) . ?
N11 C59 1.331(17) . ?
N11 C58 1.461(18) . ?
N11 C75 1.469(16) . ?
N12 C59 1.379(16) . ?
N12 C60 1.448(17) . ?
N12 C76 1.455(16) . ?
O33 C94 1.207(13) . ?
N27 C96 1.451(12) . ?
N27 C85 1.350(12) . ?
N27 C84 1.446(12) . ?
N17 C65 1.409(18) . ?
N17 C64 1.476(18) . ?
N17 C76 1.446(17) . ?
N23 C81 1.369(13) . ?
N23 C80 1.439(13) . ?
N23 C100 1.442(13) . ?
N16 C77 1.454(16) . ?
N16 C63 1.356(17) . ?
N16 C64 1.46(2) . ?
N15 C63 1.381(18) . ?
N15 C78 1.439(15) . ?
N15 C62 1.454(18) 5_664 ?
N36 C94 1.388(14) . ?
N36 C88 1.441(13) . ?
N36 C100 1.455(13) . ?
N32 C90 1.383(12) . ?
N32 C96 1.455(11) . ?
N32 C91 1.441(13) . ?
N35 C99 1.438(13) . ?
N35 C93 1.436(13) . ?
N35 C94 1.380(13) . ?
O30 C87 1.216(12) . ?
O20 C59 1.229(15) . ?
N2 C17 1.32(2) . ?
N2 C16 1.31(2) . ?
O23 C67 1.227(16) . ?
N5 C49 1.329(15) . ?
N5 C44 1.506(13) . ?
N5 C45 1.346(14) . ?
O32 C92 1.250(12) . ?
N37 C79 1.392(12) . ?
N37 C80 1.444(12) . ?
N37 C102 1.415(13) . ?
N34 C98 1.453(12) . ?
N34 C93 1.419(13) . ?
N34 C92 1.357(13) . ?
N31 C89 1.440(12) . ?
N31 C90 1.376(12) . ?
N31 C95 1.451(11) . ?
N25 C98 1.476(12) . ?
N25 C83 1.356(13) . ?
N25 C82 1.442(12) . ?
O17 H17A 0.8524 . ?
O17 H17B 0.8522 . ?
N6 C52 1.289(15) . ?
N6 C53 1.362(16) . ?
C97 H97 0.9800 . ?
C97 C98 1.517(12) . ?
C37 C38 1.520(13) . ?
O25 C63 1.203(14) . ?
O24 C65 1.185(15) . ?
N14 C61 1.385(17) . ?
N14 C78 1.441(16) . ?
N14 C70 1.41(2) 5_664 ?
N30 C87 1.398(14) . ?
N30 C88 1.442(13) . ?
N30 C102 1.464(12) . ?
C20 C25 1.372(12) . ?
N13 C61 1.352(18) . ?
N13 C77 1.443(16) . ?
N13 C60 1.416(19) . ?
O21 C61 1.213(14) . ?
N22 C71 1.451(16) . ?
N22 C69 1.347(17) . ?
N22 C70 1.449(19) . ?
N21 C69 1.374(18) . ?
N21 C72 1.448(16) . ?
N21 C68 1.447(19) . ?
N20 C73 1.467(16) . ?
N20 C67 1.346(18) . ?
N20 C68 1.394(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C1 C2 1.485(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(14) . ?
C98 H98 0.9800 . ?
C38 C43 1.370(14) . ?
C38 C39 1.361(14) . ?
C2 C3 1.390(14) . ?
C2 C7 1.386(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(13) . ?
C6 C5 1.412(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.556(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.366(16) . ?
C47 C46 1.382(15) . ?
C47 C50 1.465(15) . ?
C47 C48 1.400(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C101 H101 0.9800 . ?
C101 C102 1.553(13) . ?
C46 H46 0.9300 . ?
C46 C45 1.398(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(14) . ?
C4 C5 1.408(15) . ?
C32 C29 1.502(13) . ?
C32 C33 1.401(14) . ?
C32 C36 1.376(16) . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.373(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.366(14) . ?
C7 H7 0.9300 . ?
C96 H96 0.9800 . ?
C96 C95 1.535(13) . ?
C11 C12 1.374(15) . ?
C11 C14 1.491(15) . ?
C11 C10 1.373(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.381(16) . ?
C51 H51 0.9300 . ?
C51 C50 1.398(14) . ?
C23 C26 1.531(13) . ?
C29 C28 1.386(15) . ?
C29 C30 1.388(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(14) . ?
C50 C54 1.406(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.388(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.351(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.511(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.378(15) . ?
C45 H45 0.9300 . ?
C28 H28 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C41 C40 1.356(16) . ?
C14 C18 1.350(18) . ?
C14 C15 1.406(17) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(17) . ?
C100 H100 0.9800 . ?
C9 H9 0.9300 . ?
C9 C10 1.394(16) . ?
C102 H102 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C30 H30 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.48(2) . ?
C71 N7 1.444(14) . ?
C65 N18 1.357(18) . ?
C13 H13 0.9300 . ?
C54 H54 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.511(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.434(16) . ?
C56 N8 1.458(17) . ?
C55 N8 1.368(17) . ?
C55 N7 1.344(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(16) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C34 H34 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.54(2) . ?
C57 N9 1.389(15) . ?
C57 N10 1.371(16) . ?
C10 H10 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.389(15) . ?
C36 H36 0.9300 . ?
C36 C35 1.404(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.54(2) . ?
C73 N9 1.415(15) . ?
C78 H78 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C48 H48 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.404(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C17 H17 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N10 1.414(17) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.460(18) . ?
C66 N18 1.416(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(19) . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C75 N18 1.455(16) . ?
C74 H74 0.9800 . ?
C74 N19 1.454(16) . ?
C74 N10 1.450(15) . ?
C72 H72 0.9800 . ?
C72 N8 1.461(14) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N7 1.423(19) . ?
C16 H16 0.9300 . ?
C67 N19 1.375(18) . ?
C40 H40 0.9300 . ?
C76 H76 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C35 H35 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C95 H95 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.98(15) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O12 79.8(2) . . ?
O7 U1 O10 142.0(2) . . ?
O7 U1 O16 147.7(2) . . ?
O8 U1 U3 36.55(16) . . ?
O8 U1 O12 149.5(2) . . ?
O8 U1 O10 71.9(2) . . ?
O8 U1 O16 141.7(2) . . ?
O12 U1 U3 112.99(15) . . ?
O12 U1 O16 67.9(2) . . ?
O10 U1 U3 108.07(16) . . ?
O10 U1 O12 138.2(2) . . ?
O10 U1 O16 70.3(2) . . ?
O2 U1 U3 82.0(2) . . ?
O2 U1 O7 91.2(3) . . ?
O2 U1 O8 87.5(3) . . ?
O2 U1 O12 87.7(3) . . ?
O2 U1 O10 90.3(3) . . ?
O2 U1 O16 86.4(3) . . ?
O1 U1 U3 101.4(2) . . ?
O1 U1 O7 91.8(3) . . ?
O1 U1 O8 95.1(3) . . ?
O1 U1 O12 91.2(3) . . ?
O1 U1 O10 88.3(3) . . ?
O1 U1 O2 176.5(3) . . ?
O1 U1 O16 90.1(3) . . ?
O16 U1 U3 168.4(2) . . ?
O7 U2 U3 35.21(15) . . ?
O7 U2 O14 163.0(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O15 143.8(2) . . ?
O7 U2 O9 73.0(2) . . ?
O7 U2 C37 169.6(3) . . ?
O14 U2 U3 161.68(14) . . ?
O14 U2 C37 26.2(2) . . ?
O13 U2 U3 120.45(17) . . ?
O13 U2 O14 77.9(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 103.9(3) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O7 89.2(3) . . ?
O4 U2 O14 88.0(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O3 175.5(3) . . ?
O4 U2 O15 84.7(3) . . ?
O4 U2 O9 94.3(3) . . ?
O4 U2 C37 86.5(3) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.3(3) . . ?
O3 U2 O14 87.8(3) . . ?
O3 U2 O13 89.8(3) . . ?
O3 U2 O15 94.2(3) . . ?
O3 U2 O9 89.5(3) . . ?
O3 U2 C37 90.5(3) . . ?
O15 U2 U3 109.43(16) . . ?
O15 U2 O14 52.4(2) . . ?
O15 U2 C37 26.2(2) . . ?
O9 U2 U3 37.83(17) . . ?
O9 U2 O14 123.9(2) . . ?
O9 U2 O13 158.2(2) . . ?
O9 U2 O15 72.0(2) . . ?
O9 U2 C37 97.9(3) . . ?
C37 U2 U3 135.58(19) . . ?
U2 U3 U1 69.400(10) . . ?
O7 U3 U1 34.96(15) . . ?
O7 U3 U2 34.75(15) . . ?
O7 U3 O8 70.8(2) . . ?
O7 U3 O18 144.9(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O17 144.3(2) . . ?
O8 U3 U1 37.19(15) . . ?
O8 U3 U2 105.55(15) . . ?
O8 U3 O18 74.3(2) . . ?
O8 U3 O9 142.6(2) . . ?
O8 U3 O17 144.9(2) . . ?
O18 U3 U1 110.05(16) . . ?
O18 U3 U2 177.4(2) . . ?
O18 U3 O17 70.7(3) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.7(2) . . ?
O6 U3 O7 91.8(3) . . ?
O6 U3 O8 92.7(3) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O5 174.1(4) . . ?
O6 U3 O17 87.7(4) . . ?
O9 U3 U1 106.09(16) . . ?
O9 U3 U2 37.01(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 72.5(3) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.6(2) . . ?
O5 U3 O7 94.1(3) . . ?
O5 U3 O8 90.1(3) . . ?
O5 U3 O18 90.0(3) . . ?
O5 U3 O9 91.0(3) . . ?
O5 U3 O17 87.0(4) . . ?
O17 U3 U1 173.0(3) . . ?
O17 U3 U2 109.53(19) . . ?
U1 O7 U3 110.1(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.0(2) . . ?
U3 O8 U1 106.3(2) . . ?
C37 O14 U2 92.3(5) . . ?
C19 O13 U2 134.3(5) . . ?
C19 O12 U1 142.2(6) . . ?
C1 O10 U1 130.5(6) . . ?
C37 O15 U2 94.4(6) . . ?
U1 O16 H16A 110.0 . . ?
U1 O16 H16B 109.8 . . ?
H16A O16 H16B 103.8 . . ?
C55 O18 U3 126.9(7) . . ?
U2 O9 U3 105.2(3) . . ?
O13 C19 C20 119.1(7) . . ?
O12 C19 O13 117.8(7) . . ?
O12 C19 C20 123.1(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.3(8) . . ?
C97 N26 C84 121.3(8) . 7_564 ?
C83 N26 C97 111.2(8) . . ?
C83 N26 C84 121.9(8) . 7_564 ?
C27 N3 C26 117.5(8) . . ?
C31 N3 C26 120.5(9) . . ?
C31 N3 C27 121.8(9) . . ?
C79 N38 C89 121.8(8) . . ?
C79 N38 C101 114.0(8) . . ?
C101 N38 C89 121.2(8) . . ?
C92 N33 C97 111.5(8) . . ?
C92 N33 C91 123.2(8) . 7_564 ?
C91 N33 C97 121.8(8) 7_564 . ?
C101 N29 C86 122.1(8) . . ?
C87 N29 C86 122.4(8) . . ?
C87 N29 C101 114.6(8) . . ?
C99 N24 C82 122.9(9) . . ?
C81 N24 C99 113.0(8) . . ?
C81 N24 C82 122.7(9) . . ?
C9 N1 C8 117.3(9) . . ?
C13 N1 C9 121.2(9) . . ?
C13 N1 C8 121.5(9) . . ?
C35 N4 C34 116.6(11) . . ?
C85 N28 C86 122.1(8) . . ?
C85 N28 C95 111.2(7) . . ?
C95 N28 C86 124.0(8) . . ?
C59 N11 C58 123.7(11) . . ?
C59 N11 C75 113.3(13) . . ?
C58 N11 C75 122.6(12) . . ?
C59 N12 C60 124.7(11) . . ?
C59 N12 C76 110.7(12) . . ?
C60 N12 C76 122.0(11) . . ?
C85 N27 C96 113.2(7) . . ?
C85 N27 C84 122.6(8) . . ?
C84 N27 C96 123.1(8) . . ?
C65 N17 C64 119.8(11) . . ?
C65 N17 C76 111.7(12) . . ?
C76 N17 C64 122.9(12) . . ?
C81 N23 C80 121.0(9) . . ?
C81 N23 C100 112.1(8) . . ?
C80 N23 C100 123.0(9) . . ?
C77 N16 C64 120.8(12) . . ?
C63 N16 C77 112.2(12) . . ?
C63 N16 C64 118.5(11) . . ?
C63 N15 C78 112.6(13) . . ?
C63 N15 C62 122.7(10) . 5_664 ?
C78 N15 C62 121.6(12) . 5_664 ?
C94 N36 C88 121.6(9) . . ?
C94 N36 C100 112.4(8) . . ?
C88 N36 C100 123.4(9) . . ?
C90 N32 C96 111.8(8) . . ?
C90 N32 C91 120.0(8) . . ?
C91 N32 C96 123.6(8) . . ?
C93 N35 C99 122.7(9) . . ?
C94 N35 C99 112.9(9) . . ?
C94 N35 C93 121.6(9) . . ?
C16 N2 C17 116.6(12) . . ?
C49 N5 C44 121.2(9) . . ?
C49 N5 C45 121.4(10) . . ?
C45 N5 C44 117.2(10) . . ?
C79 N37 C80 120.9(9) . . ?
C79 N37 C102 113.2(8) . . ?
C102 N37 C80 124.8(9) . . ?
C93 N34 C98 123.5(9) . . ?
C92 N34 C98 111.1(8) . . ?
C92 N34 C93 123.9(9) . . ?
C89 N31 C95 123.7(8) . . ?
C90 N31 C89 123.2(8) . . ?
C90 N31 C95 112.2(7) . . ?
C83 N25 C98 111.4(8) . . ?
C83 N25 C82 121.8(8) . . ?
C82 N25 C98 121.5(8) . . ?
U3 O17 H17A 109.6 . . ?
U3 O17 H17B 108.6 . . ?
H17A O17 H17B 104.3 . . ?
C52 N6 C53 116.7(10) . . ?
N26 C97 N33 114.3(8) . . ?
N26 C97 H97 111.0 . . ?
N26 C97 C98 105.3(7) . . ?
N33 C97 H97 111.0 . . ?
N33 C97 C98 103.9(7) . . ?
C98 C97 H97 111.0 . . ?
O14 C37 U2 61.5(5) . . ?
O14 C37 O15 120.8(9) . . ?
O14 C37 C38 121.3(8) . . ?
O15 C37 U2 59.4(5) . . ?
O15 C37 C38 117.8(8) . . ?
C38 C37 U2 174.5(7) . . ?
C61 N14 C78 113.0(13) . . ?
C61 N14 C70 118.6(11) . 5_664 ?
C70 N14 C78 125.0(13) 5_664 . ?
C87 N30 C88 120.8(9) . . ?
C87 N30 C102 112.5(8) . . ?
C88 N30 C102 123.6(9) . . ?
C21 C20 C19 120.2(8) . . ?
C25 C20 C19 119.9(8) . . ?
C25 C20 C21 119.8(8) . . ?
C61 N13 C77 113.5(12) . . ?
C61 N13 C60 122.8(11) . . ?
C60 N13 C77 121.6(14) . . ?
C69 N22 C71 110.9(12) . . ?
C69 N22 C70 120.7(11) . . ?
C70 N22 C71 123.3(12) . . ?
C69 N21 C72 109.5(13) . . ?
C69 N21 C68 125.2(12) . . ?
C68 N21 C72 125.4(14) . . ?
C67 N20 C73 113.2(12) . . ?
C67 N20 C68 122.7(12) . . ?
C68 N20 C73 123.1(12) . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
N31 C89 N38 113.5(8) . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
O10 C1 C2 116.4(9) . . ?
O11 C1 O10 123.5(9) . . ?
O11 C1 C2 120.0(10) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
N34 C98 N25 112.5(8) . . ?
N34 C98 C97 104.1(7) . . ?
N34 C98 H98 112.3 . . ?
N25 C98 C97 102.7(7) . . ?
N25 C98 H98 112.3 . . ?
C97 C98 H98 112.3 . . ?
C43 C38 C37 120.6(9) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 C43 119.9(9) . . ?
C3 C2 C1 121.3(9) . . ?
C7 C2 C1 120.2(9) . . ?
C7 C2 C3 118.5(9) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(9) . . ?
N24 C99 N35 116.1(9) . . ?
N24 C99 H99 111.1 . . ?
N24 C99 C100 102.8(8) . . ?
N35 C99 H99 111.1 . . ?
N35 C99 C100 104.0(8) . . ?
C100 C99 H99 111.1 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.3(9) . . ?
C24 C25 H25 119.9 . . ?
O26 C79 N38 127.4(9) . . ?
O26 C79 N37 126.7(10) . . ?
N38 C79 N37 105.9(8) . . ?
N6 C52 H52 116.5 . . ?
N6 C52 C51 127.0(12) . . ?
C51 C52 H52 116.5 . . ?
C46 C47 C50 120.5(10) . . ?
C46 C47 C48 117.3(11) . . ?
C48 C47 C50 122.2(10) . . ?
O27 C81 N24 125.4(10) . . ?
O27 C81 N23 126.7(10) . . ?
N23 C81 N24 107.9(9) . . ?
O28 C83 N26 124.4(10) . . ?
O28 C83 N25 126.6(10) . . ?
N25 C83 N26 108.9(8) . . ?
N23 C80 N37 113.8(8) . . ?
N23 C80 H80A 108.8 . . ?
N23 C80 H80B 108.8 . . ?
N37 C80 H80A 108.8 . . ?
N37 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
N29 C86 N28 113.6(7) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.1(8) . . ?
N29 C101 N38 115.6(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 103.9(7) . . ?
C102 C101 H101 111.5 . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(10) . . ?
C45 C46 H46 119.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(10) . . ?
C5 C4 H4 119.7 . . ?
C33 C32 C29 120.8(10) . . ?
C36 C32 C29 121.6(10) . . ?
C36 C32 C33 117.5(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(10) . . ?
C4 C3 H3 119.0 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(10) . . ?
C23 C24 H24 119.9 . . ?
O31 C90 N32 125.9(10) . . ?
O31 C90 N31 126.0(9) . . ?
N31 C90 N32 108.1(8) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(10) . . ?
C42 C43 H43 120.0 . . ?
C2 C7 C6 121.2(9) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N29 C87 N30 107.0(8) . . ?
O30 C87 N29 128.6(11) . . ?
O30 C87 N30 124.0(10) . . ?
N27 C96 N32 114.3(8) . . ?
N27 C96 H96 111.9 . . ?
N27 C96 C95 102.2(7) . . ?
N32 C96 H96 111.9 . . ?
N32 C96 C95 103.8(7) . . ?
C95 C96 H96 111.9 . . ?
C12 C11 C14 119.8(10) . . ?
C10 C11 C12 117.6(10) . . ?
C10 C11 C14 122.5(10) . . ?
N5 C49 H49 119.2 . . ?
N5 C49 C48 121.6(10) . . ?
C48 C49 H49 119.2 . . ?
C52 C51 H51 121.6 . . ?
C52 C51 C50 116.7(11) . . ?
C50 C51 H51 121.6 . . ?
C22 C23 C26 118.8(9) . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 C26 120.6(9) . . ?
C28 C29 C32 121.5(9) . . ?
C28 C29 C30 116.7(9) . . ?
C30 C29 C32 121.7(10) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C51 C50 C47 121.6(10) . . ?
C51 C50 C54 118.2(10) . . ?
C54 C50 C47 120.1(10) . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.6(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
O29 C85 N28 125.2(9) . . ?
O29 C85 N27 126.4(9) . . ?
N27 C85 N28 108.4(8) . . ?
N3 C26 C23 113.4(8) . . ?
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 C27 H27 120.4 . . ?
N3 C27 C28 119.2(9) . . ?
C28 C27 H27 120.4 . . ?
O33 C94 N36 126.0(10) . . ?
O33 C94 N35 126.5(11) . . ?
N35 C94 N36 107.5(9) . . ?
N3 C31 H31 119.8 . . ?
N3 C31 C30 120.3(9) . . ?
C30 C31 H31 119.8 . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N5 C44 C41 108.1(8) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(10) . . ?
C41 C42 H42 119.6 . . ?
N5 C45 C46 118.8(11) . . ?
N5 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C29 C28 C27 120.5(9) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
N30 C88 N36 112.9(9) . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C42 C41 C44 120.5(10) . . ?
C40 C41 C44 120.7(10) . . ?
C40 C41 C42 118.7(9) . . ?
C18 C14 C11 122.7(12) . . ?
C18 C14 C15 118.4(12) . . ?
C15 C14 C11 118.8(11) . . ?
N6 C53 H53 118.7 . . ?
N6 C53 C54 122.5(11) . . ?
C54 C53 H53 118.7 . . ?
O32 C92 N33 124.7(10) . . ?
O32 C92 N34 126.2(10) . . ?
N34 C92 N33 109.1(8) . . ?
N23 C100 N36 113.1(9) . . ?
N23 C100 C99 103.9(8) . . ?
N23 C100 H100 112.1 . . ?
N36 C100 C99 103.0(8) . . ?
N36 C100 H100 112.1 . . ?
C99 C100 H100 112.1 . . ?
N1 C9 H9 119.8 . . ?
N1 C9 C10 120.3(11) . . ?
C10 C9 H9 119.8 . . ?
N37 C102 N30 114.0(8) . . ?
N37 C102 C101 104.6(8) . . ?
N37 C102 H102 111.9 . . ?
N30 C102 C101 101.8(8) . . ?
N30 C102 H102 111.9 . . ?
C101 C102 H102 111.9 . . ?
N24 C82 N25 113.4(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(10) . . ?
C31 C30 H30 119.3 . . ?
N22 C71 H71 111.5 . . ?
N22 C71 C72 104.1(11) . . ?
C72 C71 H71 111.5 . . ?
N7 C71 N22 114.7(11) . . ?
N7 C71 H71 111.5 . . ?
N7 C71 C72 103.0(11) . . ?
O24 C65 N17 125.0(15) . . ?
O24 C65 N18 127.6(15) . . ?
N18 C65 N17 107.4(11) . . ?
N1 C13 C12 120.1(10) . . ?
N1 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.8(11) . . ?
C53 C54 H54 120.6 . . ?
N26 C84 H84A 109.0 7_564 . ?
N26 C84 H84B 109.0 7_564 . ?
N27 C84 N26 112.7(7) . 7_564 ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 N1 113.9(7) . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
N13 C61 N14 106.7(11) . . ?
O21 C61 N14 127.3(15) . . ?
O21 C61 N13 126.0(14) . . ?
H56A C56 H56B 107.7 . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N9 C56 N8 113.9(10) . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
O18 C55 N8 124.7(13) . . ?
O18 C55 N7 127.1(14) . . ?
N7 C55 N8 108.1(11) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.2(11) . . ?
C34 C33 H33 120.4 . . ?
N33 C91 N32 113.8(8) 7_564 . ?
N33 C91 H91A 108.8 7_564 . ?
N33 C91 H91B 108.8 7_564 . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
N11 C59 N12 109.6(12) . . ?
O20 C59 N11 127.5(13) . . ?
O20 C59 N12 122.9(13) . . ?
N4 C34 C33 123.8(12) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N16 C77 H77 112.1 . . ?
N16 C77 C78 103.1(11) . . ?
N13 C77 N16 113.5(10) . . ?
N13 C77 H77 112.1 . . ?
N13 C77 C78 103.5(12) . . ?
C78 C77 H77 112.1 . . ?
O19 C57 N9 123.9(11) . . ?
O19 C57 N10 127.9(12) . . ?
N10 C57 N9 108.1(10) . . ?
C11 C10 C9 119.5(11) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(10) . . ?
C40 C39 H39 120.2 . . ?
N16 C63 N15 107.2(11) . . ?
O25 C63 N16 127.8(15) . . ?
O25 C63 N15 124.8(14) . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.2(12) . . ?
C35 C36 H36 121.4 . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 102.9(10) . . ?
C74 C73 H73 111.0 . . ?
N9 C73 N20 115.5(11) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.9(10) . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.8(14) . . ?
N22 C69 N21 109.3(12) . . ?
N15 C78 C77 103.3(11) . . ?
N15 C78 H78 112.3 . . ?
N14 C78 N15 113.2(11) . . ?
N14 C78 C77 102.6(11) . . ?
N14 C78 H78 112.3 . . ?
C77 C78 H78 112.3 . . ?
N12 C60 H60A 108.6 . . ?
N12 C60 H60B 108.6 . . ?
N13 C60 N12 114.7(11) . . ?
N13 C60 H60A 108.6 . . ?
N13 C60 H60B 108.6 . . ?
H60A C60 H60B 107.6 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(11) . . ?
C49 C48 H48 120.2 . . ?
C14 C18 H18 120.2 . . ?
C14 C18 C17 119.7(15) . . ?
C17 C18 H18 120.2 . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.4(11) . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N2 C17 C18 123.0(16) . . ?
N2 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N10 C58 N11 114.0(10) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
H66A C66 H66B 107.5 . . ?
N19 C66 H66A 108.4 . . ?
N19 C66 H66B 108.4 . . ?
N18 C66 H66A 108.4 . . ?
N18 C66 H66B 108.4 . . ?
N18 C66 N19 115.4(11) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(14) . . ?
C16 C15 H15 121.7 . . ?
N11 C75 H75 111.6 . . ?
N11 C75 C76 101.8(11) . . ?
C76 C75 H75 111.6 . . ?
N18 C75 N11 115.9(11) . . ?
N18 C75 H75 111.6 . . ?
N18 C75 C76 103.5(12) . . ?
C73 C74 H74 111.7 . . ?
N19 C74 C73 103.0(11) . . ?
N19 C74 H74 111.7 . . ?
N10 C74 C73 102.9(10) . . ?
N10 C74 H74 111.7 . . ?
N10 C74 N19 115.2(11) . . ?
N21 C72 C71 104.5(12) . . ?
N21 C72 H72 110.9 . . ?
N21 C72 N8 114.6(10) . . ?
C71 C72 H72 110.9 . . ?
N8 C72 C71 104.7(12) . . ?
N8 C72 H72 110.9 . . ?
N15 C62 H62A 108.3 5_664 . ?
N15 C62 H62B 108.3 5_664 . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 116.1(11) . 5_664 ?
N7 C62 H62A 108.3 . . ?
N7 C62 H62B 108.3 . . ?
N2 C16 C15 125.6(14) . . ?
N2 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
O23 C67 N20 127.4(15) . . ?
O23 C67 N19 124.8(15) . . ?
N20 C67 N19 107.8(12) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N12 C76 C75 104.5(10) . . ?
N12 C76 H76 111.3 . . ?
N17 C76 N12 114.3(12) . . ?
N17 C76 C75 103.7(11) . . ?
N17 C76 H76 111.3 . . ?
C75 C76 H76 111.3 . . ?
N14 C70 N22 114.8(11) 5_664 . ?
N14 C70 H70A 108.6 5_664 . ?
N14 C70 H70B 108.6 5_664 . ?
N22 C70 H70A 108.6 . . ?
N22 C70 H70B 108.6 . . ?
H70A C70 H70B 107.5 . . ?
C74 N19 C66 123.3(13) . . ?
C67 N19 C66 123.4(12) . . ?
C67 N19 C74 112.9(13) . . ?
C57 N9 C56 121.4(9) . . ?
C57 N9 C73 111.7(11) . . ?
C73 N9 C56 122.5(10) . . ?
C56 N8 C72 122.8(12) . . ?
C55 N8 C56 123.9(9) . . ?
C55 N8 C72 110.0(12) . . ?
C55 N7 C71 112.9(12) . . ?
C55 N7 C62 122.2(10) . . ?
C62 N7 C71 124.9(11) . . ?
C57 N10 C58 121.8(10) . . ?
C57 N10 C74 111.9(11) . . ?
C58 N10 C74 123.6(12) . . ?
C65 N18 C66 123.1(12) . . ?
C65 N18 C75 113.1(12) . . ?
C66 N18 C75 121.1(13) . . ?
N4 C35 C36 125.7(14) . . ?
N4 C35 H35 117.2 . . ?
C36 C35 H35 117.2 . . ?
C6 C5 C8 119.9(9) . . ?
C4 C5 C6 118.7(9) . . ?
C4 C5 C8 121.2(9) . . ?
N21 C68 H68A 108.3 . . ?
N21 C68 H68B 108.3 . . ?
N20 C68 N21 115.9(11) . . ?
N20 C68 H68A 108.3 . . ?
N20 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
N28 C95 N31 114.5(7) . . ?
N28 C95 C96 104.6(7) . . ?
N28 C95 H95 111.1 . . ?
N31 C95 C96 103.9(7) . . ?
N31 C95 H95 111.1 . . ?
C96 C95 H95 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.9(13) . . . . ?
U1 O12 C19 C20 148.5(7) . . . . ?
U1 O10 C1 O11 5.2(16) . . . . ?
U1 O10 C1 C2 -177.6(6) . . . . ?
U2 O14 C37 O15 -2.3(10) . . . . ?
U2 O14 C37 C38 174.6(8) . . . . ?
U2 O13 C19 O12 -31.1(12) . . . . ?
U2 O13 C19 C20 146.5(7) . . . . ?
U2 O15 C37 O14 2.4(10) . . . . ?
U2 O15 C37 C38 -174.6(7) . . . . ?
U3 O18 C55 N8 89.0(13) . . . . ?
U3 O18 C55 N7 -89.2(14) . . . . ?
O14 C37 C38 C43 0.9(15) . . . . ?
O14 C37 C38 C39 -178.3(10) . . . . ?
O13 C19 C20 C21 -21.8(12) . . . . ?
O13 C19 C20 C25 154.8(8) . . . . ?
O12 C19 C20 C21 155.8(8) . . . . ?
O12 C19 C20 C25 -27.7(13) . . . . ?
O10 C1 C2 C3 -174.3(10) . . . . ?
O10 C1 C2 C7 4.0(15) . . . . ?
O15 C37 C38 C43 177.9(10) . . . . ?
O15 C37 C38 C39 -1.3(14) . . . . ?
O18 C55 N8 C56 -12.0(17) . . . . ?
O18 C55 N8 C72 -171.6(10) . . . . ?
O18 C55 N7 C71 179.0(11) . . . . ?
O18 C55 N7 C62 0.6(18) . . . . ?
C19 C20 C25 C24 -172.6(9) . . . . ?
C21 C20 C25 C24 4.0(14) . . . . ?
C21 C22 C23 C24 1.1(14) . . . . ?
C21 C22 C23 C26 -174.7(9) . . . . ?
N26 C97 C98 N34 -121.1(8) . . . . ?
N26 C97 C98 N25 -3.6(9) . . . . ?
N3 C27 C28 C29 0.8(17) . . . . ?
N3 C31 C30 C29 2.3(17) . . . . ?
O11 C1 C2 C3 2.9(16) . . . . ?
O11 C1 C2 C7 -178.7(11) . . . . ?
N38 C101 C102 N37 -1.3(9) . . . . ?
N38 C101 C102 N30 117.7(8) . . . . ?
N33 C97 C98 N34 -0.6(9) . . . . ?
N33 C97 C98 N25 116.9(8) . . . . ?
N29 C101 C102 N37 -121.9(8) . . . . ?
N29 C101 C102 N30 -2.9(9) . . . . ?
N24 C99 C100 N23 -2.0(10) . . . . ?
N24 C99 C100 N36 -120.1(9) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N1 C8 C5 C6 81.9(12) . . . . ?
N1 C8 C5 C4 -103.0(12) . . . . ?
O19 C57 N9 C56 13.3(19) . . . . ?
O19 C57 N9 C73 170.4(12) . . . . ?
O19 C57 N10 C58 -9(2) . . . . ?
O19 C57 N10 C74 -171.0(12) . . . . ?
N11 C58 N10 C57 108.5(13) . . . . ?
N11 C58 N10 C74 -91.7(15) . . . . ?
N11 C75 C76 N12 -1.2(13) . . . . ?
N11 C75 C76 N17 118.8(11) . . . . ?
N11 C75 N18 C65 -113.9(14) . . . . ?
N11 C75 N18 C66 84.4(16) . . . . ?
N27 C96 C95 N28 -3.0(9) . . . . ?
N27 C96 C95 N31 -123.3(7) . . . . ?
N17 C65 N18 C66 168.6(12) . . . . ?
N17 C65 N18 C75 7.3(15) . . . . ?
N16 C77 C78 N15 7.4(12) . . . . ?
N16 C77 C78 N14 -110.6(10) . . . . ?
N15 C62 N7 C71 73.3(16) 5_664 . . . ?
N15 C62 N7 C55 -108.5(13) 5_664 . . . ?
N32 C96 C95 N28 116.2(8) . . . . ?
N32 C96 C95 N31 -4.1(9) . . . . ?
N35 C99 C100 N23 119.4(9) . . . . ?
N35 C99 C100 N36 1.3(10) . . . . ?
O23 C67 N19 C66 2(2) . . . . ?
O23 C67 N19 C74 174.1(12) . . . . ?
N5 C49 C48 C47 0.2(17) . . . . ?
N5 C44 C41 C42 102.4(12) . . . . ?
N5 C44 C41 C40 -77.3(14) . . . . ?
N6 C52 C51 C50 -3.4(18) . . . . ?
N6 C53 C54 C50 0.3(19) . . . . ?
C97 N26 C83 O28 -174.0(9) . . . . ?
C97 N26 C83 N25 4.7(10) . . . . ?
C97 N33 C92 O32 175.9(10) . . . . ?
C97 N33 C92 N34 -4.6(12) . . . . ?
C37 C38 C43 C42 179.3(10) . . . . ?
C37 C38 C39 C40 179.0(11) . . . . ?
O24 C65 N18 C66 -13(2) . . . . ?
O24 C65 N18 C75 -174.7(13) . . . . ?
C20 C21 C22 C23 -1.1(14) . . . . ?
C20 C25 C24 C23 -4.0(15) . . . . ?
N13 C77 C78 N15 125.8(10) . . . . ?
N13 C77 C78 N14 7.8(12) . . . . ?
N22 C71 C72 N21 11.5(12) . . . . ?
N22 C71 C72 N8 -109.3(10) . . . . ?
N22 C71 N7 C55 105.0(14) . . . . ?
N22 C71 N7 C62 -76.6(16) . . . . ?
N21 C72 N8 C56 74.9(17) . . . . ?
N21 C72 N8 C55 -125.1(14) . . . . ?
N20 C73 C74 N19 -2.3(12) . . . . ?
N20 C73 C74 N10 -122.3(10) . . . . ?
N20 C73 N9 C56 -86.0(15) . . . . ?
N20 C73 N9 C57 117.2(13) . . . . ?
N20 C67 N19 C66 -177.8(12) . . . . ?
N20 C67 N19 C74 -5.2(15) . . . . ?
C89 N38 C79 O26 14.1(15) . . . . ?
C89 N38 C79 N37 -165.1(8) . . . . ?
C89 N38 C101 N29 -83.6(11) . . . . ?
C89 N38 C101 C102 164.3(8) . . . . ?
C89 N31 C90 O31 -6.9(16) . . . . ?
C89 N31 C90 N32 170.9(8) . . . . ?
C89 N31 C95 N28 79.0(11) . . . . ?
C89 N31 C95 C96 -167.5(8) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
C1 C2 C7 C6 -177.8(9) . . . . ?
C22 C21 C20 C19 175.1(8) . . . . ?
C22 C21 C20 C25 -1.4(14) . . . . ?
C22 C23 C26 N3 -78.6(11) . . . . ?
C98 N34 C93 N35 -81.3(13) . . . . ?
C98 N34 C92 N33 4.2(12) . . . . ?
C98 N34 C92 O32 -176.4(11) . . . . ?
C98 N25 C83 N26 -7.2(11) . . . . ?
C98 N25 C83 O28 171.4(9) . . . . ?
C98 N25 C82 N24 88.6(11) . . . . ?
C38 C43 C42 C41 0.6(18) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C99 N24 C81 O27 -177.6(10) . . . . ?
C99 N24 C81 N23 4.2(12) . . . . ?
C99 N24 C82 N25 -80.3(13) . . . . ?
C99 N35 C93 N34 85.2(13) . . . . ?
C99 N35 C94 O33 175.4(11) . . . . ?
C99 N35 C94 N36 -4.4(13) . . . . ?
C25 C24 C23 C22 1.4(15) . . . . ?
C25 C24 C23 C26 177.2(9) . . . . ?
C79 N38 C89 N31 -114.0(10) . . . . ?
C79 N38 C101 N29 115.7(9) . . . . ?
C79 N38 C101 C102 3.6(10) . . . . ?
C79 N37 C80 N23 112.2(10) . . . . ?
C79 N37 C102 N30 -111.7(9) . . . . ?
C79 N37 C102 C101 -1.4(10) . . . . ?
C52 N6 C53 C54 -1.9(18) . . . . ?
C52 C51 C50 C47 178.2(10) . . . . ?
C52 C51 C50 C54 1.5(16) . . . . ?
C47 C46 C45 N5 -3.3(17) . . . . ?
C47 C50 C54 C53 -176.9(11) . . . . ?
C81 N24 C99 N35 -114.0(10) . . . . ?
C81 N24 C99 C100 -1.3(11) . . . . ?
C81 N24 C82 N25 114.1(11) . . . . ?
C81 N23 C80 N37 -118.8(10) . . . . ?
C81 N23 C100 N36 115.6(10) . . . . ?
C81 N23 C100 C99 4.7(11) . . . . ?
C83 N26 C97 N33 -113.8(8) . . . . ?
C83 N26 C97 C98 -0.4(10) . . . . ?
C83 N25 C98 N34 118.0(9) . . . . ?
C83 N25 C98 C97 6.7(10) . . . . ?
C83 N25 C82 N24 -119.4(10) . . . . ?
C80 N23 C81 N24 -164.1(9) . . . . ?
C80 N23 C81 O27 17.8(17) . . . . ?
C80 N23 C100 N36 -86.4(12) . . . . ?
C80 N23 C100 C99 162.6(9) . . . . ?
C80 N37 C79 O26 -7.0(15) . . . . ?
C80 N37 C79 N38 172.2(8) . . . . ?
C80 N37 C102 N30 80.2(12) . . . . ?
C80 N37 C102 C101 -169.5(8) . . . . ?
C86 N29 C101 N38 81.8(11) . . . . ?
C86 N29 C101 C102 -167.2(8) . . . . ?
C86 N29 C87 O30 -4.8(15) . . . . ?
C86 N29 C87 N30 169.1(8) . . . . ?
C86 N28 C85 O29 10.5(15) . . . . ?
C86 N28 C85 N27 -167.7(8) . . . . ?
C86 N28 C95 N31 -79.8(11) . . . . ?
C86 N28 C95 C96 167.1(8) . . . . ?
C101 N38 C89 N31 86.9(11) . . . . ?
C101 N38 C79 O26 174.7(10) . . . . ?
C101 N38 C79 N37 -4.5(11) . . . . ?
C101 N29 C86 N28 -83.5(11) . . . . ?
C101 N29 C87 O30 -173.9(10) . . . . ?
C101 N29 C87 N30 -0.1(10) . . . . ?
C46 C47 C50 C51 -42.1(15) . . . . ?
C46 C47 C50 C54 134.6(11) . . . . ?
C46 C47 C48 C49 0.0(16) . . . . ?
C32 C29 C28 C27 -174.3(10) . . . . ?
C32 C29 C30 C31 172.7(10) . . . . ?
C32 C33 C34 N4 0(2) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C3 C2 C7 C6 0.6(15) . . . . ?
C3 C4 C5 C6 -1.2(15) . . . . ?
C3 C4 C5 C8 -176.3(9) . . . . ?
C24 C23 C26 N3 105.6(11) . . . . ?
C90 N32 C96 N27 116.0(9) . . . . ?
C90 N32 C96 C95 5.4(10) . . . . ?
C90 N32 C91 N33 -120.9(9) . . . 7_564 ?
C90 N31 C89 N38 106.2(10) . . . . ?
C90 N31 C95 N28 -111.7(9) . . . . ?
C90 N31 C95 C96 1.7(10) . . . . ?
C43 C38 C39 C40 -0.2(18) . . . . ?
C43 C42 C41 C44 -177.6(11) . . . . ?
C43 C42 C41 C40 2.1(18) . . . . ?
C7 C2 C3 C4 0.4(16) . . . . ?
C7 C6 C5 C4 2.1(15) . . . . ?
C7 C6 C5 C8 177.3(9) . . . . ?
C87 N29 C86 N28 108.1(10) . . . . ?
C87 N29 C101 N38 -109.0(9) . . . . ?
C87 N29 C101 C102 2.0(10) . . . . ?
C87 N30 C88 N36 -116.5(11) . . . . ?
C87 N30 C102 N37 115.2(9) . . . . ?
C87 N30 C102 C101 3.2(10) . . . . ?
C96 N27 C85 O29 -174.9(9) . . . . ?
C96 N27 C85 N28 3.2(11) . . . . ?
C96 N27 C84 N26 -77.9(11) . . . 7_564 ?
C96 N32 C90 O31 173.2(10) . . . . ?
C96 N32 C90 N31 -4.6(11) . . . . ?
C96 N32 C91 N33 85.2(11) . . . 7_564 ?
C11 C12 C13 N1 -0.2(17) . . . . ?
C11 C14 C18 C17 -174.2(12) . . . . ?
C11 C14 C15 C16 175.5(11) . . . . ?
C49 N5 C44 C41 -82.5(12) . . . . ?
C49 N5 C45 C46 3.4(16) . . . . ?
C51 C50 C54 C53 -0.2(17) . . . . ?
C29 C32 C33 C34 176.0(11) . . . . ?
C29 C32 C36 C35 -175.0(12) . . . . ?
C12 C11 C14 C18 17.6(17) . . . . ?
C12 C11 C14 C15 -159.1(11) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C50 C47 C46 C45 179.2(10) . . . . ?
C50 C47 C48 C49 -177.6(10) . . . . ?
C93 N35 C99 N24 -84.7(12) . . . . ?
C93 N35 C99 C100 163.2(9) . . . . ?
C93 N35 C94 O33 13.7(18) . . . . ?
C93 N35 C94 N36 -166.0(9) . . . . ?
C93 N34 C98 N25 80.7(12) . . . . ?
C93 N34 C98 C97 -168.8(9) . . . . ?
C93 N34 C92 N33 170.7(9) . . . . ?
C93 N34 C92 O32 -9.8(18) . . . . ?
C85 N28 C86 N29 -114.7(10) . . . . ?
C85 N28 C95 N31 118.2(9) . . . . ?
C85 N28 C95 C96 5.2(10) . . . . ?
C85 N27 C96 N32 -111.5(9) . . . . ?
C85 N27 C96 C95 0.0(10) . . . . ?
C85 N27 C84 N26 115.1(10) . . . 7_564 ?
C26 N3 C27 C28 171.4(10) . . . . ?
C26 N3 C31 C30 -172.8(10) . . . . ?
C27 N3 C26 C23 132.0(10) . . . . ?
C27 N3 C31 C30 1.9(16) . . . . ?
C94 N36 C88 N30 118.0(12) . . . . ?
C94 N36 C100 N23 -115.6(10) . . . . ?
C94 N36 C100 C99 -4.1(12) . . . . ?
C94 N35 C99 N24 113.9(10) . . . . ?
C94 N35 C99 C100 1.8(12) . . . . ?
C94 N35 C93 N34 -115.0(11) . . . . ?
C31 N3 C26 C23 -53.2(13) . . . . ?
C31 N3 C27 C28 -3.4(16) . . . . ?
C44 N5 C49 C48 172.8(10) . . . . ?
C44 N5 C45 C46 -171.6(9) . . . . ?
C44 C41 C40 C39 175.9(11) . . . . ?
C42 C41 C40 C39 -3.8(19) . . . . ?
C45 N5 C49 C48 -1.9(16) . . . . ?
C45 N5 C44 C41 92.4(12) . . . . ?
C28 C29 C30 C31 -4.6(17) . . . . ?
C88 N36 C94 O33 -12.2(19) . . . . ?
C88 N36 C94 N35 167.6(10) . . . . ?
C88 N36 C100 N23 82.6(12) . . . . ?
C88 N36 C100 C99 -165.9(9) . . . . ?
C88 N30 C87 N29 -163.0(9) . . . . ?
C88 N30 C87 O30 11.3(14) . . . . ?
C88 N30 C102 N37 -84.6(11) . . . . ?
C88 N30 C102 C101 163.4(9) . . . . ?
C14 C11 C12 C13 174.8(10) . . . . ?
C14 C11 C10 C9 -174.5(12) . . . . ?
C14 C18 C17 N2 -3(2) . . . . ?
C14 C15 C16 N2 1(2) . . . . ?
C53 N6 C52 C51 3.5(19) . . . . ?
C92 N33 C97 N26 117.3(9) . . . . ?
C92 N33 C97 C98 3.1(10) . . . . ?
C92 N34 C98 N25 -112.6(9) . . . . ?
C92 N34 C98 C97 -2.1(11) . . . . ?
C92 N34 C93 N35 113.7(11) . . . . ?
C100 N23 C81 N24 -5.6(12) . . . . ?
C100 N23 C81 O27 176.3(11) . . . . ?
C100 N23 C80 N37 85.1(12) . . . . ?
C100 N36 C94 O33 -174.4(12) . . . . ?
C100 N36 C94 N35 5.3(13) . . . . ?
C100 N36 C88 N30 -81.8(14) . . . . ?
C9 N1 C13 C12 3.6(17) . . . . ?
C9 N1 C8 C5 128.2(11) . . . . ?
C102 N37 C79 O26 -175.6(10) . . . . ?
C102 N37 C79 N38 3.6(11) . . . . ?
C102 N37 C80 N23 -80.5(12) . . . . ?
C102 N30 C87 N29 -2.1(10) . . . . ?
C102 N30 C87 O30 172.1(9) . . . . ?
C102 N30 C88 N36 84.8(13) . . . . ?
C82 N24 C99 N35 79.1(12) . . . . ?
C82 N24 C99 C100 -168.1(9) . . . . ?
C82 N24 C81 O27 -10.8(17) . . . . ?
C82 N24 C81 N23 171.1(9) . . . . ?
C82 N25 C98 N34 -87.4(11) . . . . ?
C82 N25 C98 C97 161.3(8) . . . . ?
C82 N25 C83 N26 -161.7(8) . . . . ?
C82 N25 C83 O28 16.9(15) . . . . ?
C30 C29 C28 C27 3.0(17) . . . . ?
C71 N22 C69 O22 -177.8(11) . . . . ?
C71 N22 C69 N21 -2.5(13) . . . . ?
C71 N22 C70 N14 -83.6(16) . . . 5_664 ?
C71 C72 N8 C56 -171.2(10) . . . . ?
C71 C72 N8 C55 -11.3(13) . . . . ?
C65 N17 C64 N16 -126.7(14) . . . . ?
C65 N17 C76 N12 119.3(13) . . . . ?
C65 N17 C76 C75 6.1(14) . . . . ?
C13 N1 C9 C10 -3.2(19) . . . . ?
C13 N1 C8 C5 -54.2(13) . . . . ?
C84 N26 C97 N33 92.3(10) 7_564 . . . ?
C84 N26 C97 C98 -154.4(8) 7_564 . . . ?
C84 N26 C83 O28 -20.2(14) 7_564 . . . ?
C84 N26 C83 N25 158.5(8) 7_564 . . . ?
C84 N27 C96 N32 80.4(11) . . . . ?
C84 N27 C96 C95 -168.1(8) . . . . ?
C84 N27 C85 O29 -6.8(15) . . . . ?
C84 N27 C85 N28 171.4(8) . . . . ?
C8 N1 C9 C10 174.4(12) . . . . ?
C8 N1 C13 C12 -173.9(9) . . . . ?
C61 N14 C78 N15 -119.6(13) . . . . ?
C61 N14 C78 C77 -8.9(12) . . . . ?
C61 N13 C77 N16 106.1(14) . . . . ?
C61 N13 C77 C78 -4.9(13) . . . . ?
C61 N13 C60 N12 -114.3(14) . . . . ?
C33 C32 C29 C28 24.0(16) . . . . ?
C33 C32 C29 C30 -153.1(11) . . . . ?
C33 C32 C36 C35 1.7(19) . . . . ?
C91 N33 C97 N26 -83.3(11) 7_564 . . . ?
C91 N33 C97 C98 162.5(8) 7_564 . . . ?
C91 N33 C92 O32 16.8(16) 7_564 . . . ?
C91 N33 C92 N34 -163.7(9) 7_564 . . . ?
C91 N32 C90 O31 16.4(15) . . . . ?
C91 N32 C90 N31 -161.4(8) . . . . ?
C91 N32 C96 N27 -88.2(11) . . . . ?
C91 N32 C96 C95 161.3(8) . . . . ?
C59 N11 C58 N10 -109.5(14) . . . . ?
C59 N11 C75 C76 2.7(14) . . . . ?
C59 N11 C75 N18 114.2(14) . . . . ?
C59 N12 C60 N13 119.9(14) . . . . ?
C59 N12 C76 N17 -113.2(13) . . . . ?
C59 N12 C76 C75 -0.6(14) . . . . ?
C34 N4 C35 C36 2(2) . . . . ?
C77 N16 C63 N15 12.7(15) . . . . ?
C77 N16 C63 O25 -171.6(14) . . . . ?
C77 N16 C64 N17 -80.9(15) . . . . ?
C77 N13 C61 N14 -0.4(13) . . . . ?
C77 N13 C61 O21 177.1(11) . . . . ?
C77 N13 C60 N12 83.5(15) . . . . ?
C10 C11 C12 C13 -3.4(17) . . . . ?
C10 C11 C14 C18 -164.3(13) . . . . ?
C10 C11 C14 C15 19.1(17) . . . . ?
C39 C38 C43 C42 -1.5(17) . . . . ?
C63 N16 C77 N13 -123.8(14) . . . . ?
C63 N16 C77 C78 -12.6(14) . . . . ?
C63 N16 C64 N17 133.5(12) . . . . ?
C63 N15 C78 N14 109.8(15) . . . . ?
C63 N15 C78 C77 -0.4(14) . . . . ?
C36 C32 C29 C28 -159.4(12) . . . . ?
C36 C32 C29 C30 23.5(17) . . . . ?
C36 C32 C33 C34 -0.7(18) . . . . ?
C73 N20 C67 O23 -175.8(12) . . . . ?
C73 N20 C67 N19 3.5(15) . . . . ?
C73 N20 C68 N21 -78.1(17) . . . . ?
C73 C74 N19 C66 177.2(11) . . . . ?
C73 C74 N19 C67 4.6(14) . . . . ?
C73 C74 N10 C57 -2.8(14) . . . . ?
C73 C74 N10 C58 -164.4(11) . . . . ?
C69 N22 C71 C72 -6.0(13) . . . . ?
C69 N22 C71 N7 -117.8(13) . . . . ?
C69 N22 C70 N14 123.9(13) . . . 5_664 ?
C69 N21 C72 C71 -13.6(12) . . . . ?
C69 N21 C72 N8 100.3(15) . . . . ?
C69 N21 C68 N20 -95.8(15) . . . . ?
C78 N15 C63 N16 -7.3(15) . . . . ?
C78 N15 C63 O25 176.8(13) . . . . ?
C78 N14 C61 N13 6.2(13) . . . . ?
C78 N14 C61 O21 -171.2(11) . . . . ?
C60 N12 C59 N11 164.1(12) . . . . ?
C60 N12 C59 O20 -13(2) . . . . ?
C60 N12 C76 N17 84.4(15) . . . . ?
C60 N12 C76 C75 -163.0(12) . . . . ?
C60 N13 C61 N14 -164.0(10) . . . . ?
C60 N13 C61 O21 13.5(19) . . . . ?
C60 N13 C77 N16 -90.2(15) . . . . ?
C60 N13 C77 C78 158.9(10) . . . . ?
C48 C47 C46 C45 1.6(16) . . . . ?
C48 C47 C50 C51 135.4(11) . . . . ?
C48 C47 C50 C54 -47.9(15) . . . . ?
C18 C14 C15 C16 -1.3(18) . . . . ?
C64 N17 C65 O24 19(2) . . . . ?
C64 N17 C65 N18 -162.9(12) . . . . ?
C64 N17 C76 N12 -87.2(16) . . . . ?
C64 N17 C76 C75 159.7(12) . . . . ?
C64 N16 C77 N13 88.7(15) . . . . ?
C64 N16 C77 C78 -160.1(11) . . . . ?
C64 N16 C63 N15 161.0(11) . . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C17 N2 C16 C15 -1(2) . . . . ?
C58 N11 C59 N12 -175.1(10) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C75 C76 174.7(11) . . . . ?
C58 N11 C75 N18 -73.9(16) . . . . ?
C15 C14 C18 C17 2.4(19) . . . . ?
C75 N11 C59 N12 -3.2(14) . . . . ?
C75 N11 C59 O20 174.2(12) . . . . ?
C75 N11 C58 N10 79.4(14) . . . . ?
C74 C73 N9 C56 161.5(12) . . . . ?
C74 C73 N9 C57 4.7(14) . . . . ?
C72 N21 C69 O22 -174.2(11) . . . . ?
C72 N21 C69 N22 10.3(13) . . . . ?
C72 N21 C68 N20 86.2(15) . . . . ?
C72 C71 N7 C55 -7.4(13) . . . . ?
C72 C71 N7 C62 171.0(11) . . . . ?
C62 N15 C63 N16 -167.6(12) 5_664 . . . ?
C62 N15 C63 O25 17(2) 5_664 . . . ?
C62 N15 C78 N14 -89.6(15) 5_664 . . . ?
C62 N15 C78 C77 160.1(12) 5_664 . . . ?
C16 N2 C17 C18 2(2) . . . . ?
C67 N20 C73 C74 -0.7(13) . . . . ?
C67 N20 C73 N9 -114.4(13) . . . . ?
C67 N20 C68 N21 114.1(15) . . . . ?
C76 N12 C59 N11 2.3(14) . . . . ?
C76 N12 C59 O20 -175.3(12) . . . . ?
C76 N12 C60 N13 -80.2(17) . . . . ?
C76 N17 C65 O24 173.4(13) . . . . ?
C76 N17 C65 N18 -8.4(15) . . . . ?
C76 N17 C64 N16 81.8(17) . . . . ?
C76 C75 N18 C65 -3.4(14) . . . . ?
C76 C75 N18 C66 -165.1(11) . . . . ?
C70 N14 C61 N13 166.6(11) 5_664 . . . ?
C70 N14 C61 O21 -10.8(19) 5_664 . . . ?
C70 N14 C78 N15 81.5(16) 5_664 . . . ?
C70 N14 C78 C77 -167.8(12) 5_664 . . . ?
C70 N22 C71 C72 -160.8(12) . . . . ?
C70 N22 C71 N7 87.4(15) . . . . ?
C70 N22 C69 O22 -22.2(19) . . . . ?
C70 N22 C69 N21 153.1(11) . . . . ?
N19 C66 N18 C65 109.0(15) . . . . ?
N19 C66 N18 C75 -91.1(16) . . . . ?
N19 C74 N10 C57 -114.1(14) . . . . ?
N19 C74 N10 C58 84.3(16) . . . . ?
N9 C56 N8 C55 122.0(11) . . . . ?
N9 C56 N8 C72 -80.9(13) . . . . ?
N9 C57 N10 C58 167.8(11) . . . . ?
N9 C57 N10 C74 5.8(14) . . . . ?
N9 C73 C74 N19 118.9(11) . . . . ?
N9 C73 C74 N10 -1.1(13) . . . . ?
N8 C56 N9 C57 -115.4(12) . . . . ?
N8 C56 N9 C73 90.1(15) . . . . ?
N8 C55 N7 C71 0.6(13) . . . . ?
N8 C55 N7 C62 -177.8(11) . . . . ?
N7 C71 C72 N21 131.5(10) . . . . ?
N7 C71 C72 N8 10.7(12) . . . . ?
N7 C55 N8 C56 166.6(10) . . . . ?
N7 C55 N8 C72 6.9(13) . . . . ?
N10 C57 N9 C56 -163.7(11) . . . . ?
N10 C57 N9 C73 -6.6(14) . . . . ?
N10 C74 N19 C66 -71.6(17) . . . . ?
N10 C74 N19 C67 115.9(14) . . . . ?
N18 C66 N19 C74 80.3(17) . . . . ?
N18 C66 N19 C67 -107.8(15) . . . . ?
N18 C75 C76 N12 -121.7(10) . . . . ?
N18 C75 C76 N17 -1.7(13) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C5 C6 C7 C2 -1.8(15) . . . . ?
C5 C4 C3 C2 -0.1(16) . . . . ?
C68 N21 C69 O22 7.6(19) . . . . ?
C68 N21 C69 N22 -167.9(11) . . . . ?
C68 N21 C72 C71 164.6(11) . . . . ?
C68 N21 C72 N8 -81.4(17) . . . . ?
C68 N20 C73 C74 -169.6(12) . . . . ?
C68 N20 C73 N9 76.7(16) . . . . ?
C68 N20 C67 O23 -7(2) . . . . ?
C68 N20 C67 N19 172.5(12) . . . . ?
C95 N28 C86 N29 85.2(11) . . . . ?
C95 N28 C85 O29 172.9(9) . . . . ?
C95 N28 C85 N27 -5.3(10) . . . . ?
C95 N31 C89 N38 -85.7(11) . . . . ?
C95 N31 C90 O31 -176.2(10) . . . . ?
C95 N31 C90 N32 1.6(11) . . . . ?

_smtbx_masks_special_details     ?
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 -0.079 0.250 1106.1 245.4 ?
2 0.000 0.824 0.750 1106.1 245.6 ?
3 0.188 0.169 0.188 54.9 30.8 ?
4 0.188 0.831 0.688 54.9 27.1 ?
5 0.500 0.279 0.750 1106.1 245.6 ?
6 0.500 0.129 0.250 1106.1 245.4 ?
7 0.312 0.331 0.812 54.9 25.4 ?
8 0.312 0.669 0.312 54.9 29.1 ?
9 0.688 0.331 0.688 54.9 27.1 ?
10 0.688 0.669 0.188 54.9 30.8 ?
11 0.812 0.169 0.312 54.9 29.1 ?
12 0.812 0.831 0.812 54.9 25.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_260K_B1 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16A . Please Check
D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_260K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_260K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 0.69Ang From U3 -2.76 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT973_U3bcbpy3CB8_260K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.68 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_250K_B
_database_code_depnum_ccdc_archive 'CCDC 2218695'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.335(3)
_cell_length_b                   17.1605(12)
_cell_length_c                   36.326(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.834(2)
_cell_angle_gamma                90
_cell_volume                     25113(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.7605.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128812
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      250.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19330
_reflns_number_total             28434
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.702
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         28434
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.028
_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)+(0.0739P)²+492.6791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_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
3.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C96(H96), C99(H99), C95(H95), C100(H100), C102(H102),
 C101(H101), C78(H78), C77(H77), C71(H71), C72(H72), C76(H76), C75(H75),
 C73(H73), C74(H74)
3.c 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), C26(H26A,H26B), C84(H84A,H84B),
  C56(H56A,H56B), C91(H91A,H91B), C60(H60A,H60B), C58(H58A,H58B), C62(H62A,
 H62B), C66(H66A,H66B), C64(H64A,H64B), C70(H70A,H70B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C45(H45), C6(H6), C46(H46), C4(H4), C24(H24), C3(H3), C53(H53), C7(H7),
 C52(H52), C43(H43), C31(H31), C28(H28), C51(H51), C49(H49), C12(H12), C42(H42),
  C27(H27), C13(H13), C54(H54), C33(H33), C9(H9), C30(H30), C10(H10), C34(H34),
 C40(H40), C15(H15), C36(H36), C39(H39), C48(H48), C17(H17), C18(H18), C35(H35),
  C16(H16), C22(H22), C21(H21), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66970(2) 0.63990(2) 1.65761(2) 0.02495(8) Uani 1 1 d . . . . .
U2 U 0.65680(2) 0.43449(2) 1.70941(2) 0.02612(9) Uani 1 1 d . . . . .
U3 U 0.59160(2) 0.58314(2) 1.64037(2) 0.04233(12) Uani 1 1 d . . . . .
O22 O 0.4198(2) 0.8394(5) 1.5192(4) 0.071(3) Uani 1 1 d . . . . .
O7 O 0.64385(14) 0.5443(3) 1.6686(2) 0.0342(15) Uani 1 1 d . . . . .
O8 O 0.61293(15) 0.6666(4) 1.6143(2) 0.0386(16) Uani 1 1 d . . . . .
O14 O 0.68750(15) 0.3173(3) 1.7595(2) 0.0352(15) Uani 1 1 d . . . . .
O12 O 0.71757(15) 0.5630(4) 1.7172(2) 0.0340(14) Uani 1 1 d . . . . .
O10 O 0.65892(15) 0.7559(4) 1.6135(2) 0.0350(15) Uani 1 1 d . . . . .
O13 O 0.70624(16) 0.4388(4) 1.7170(2) 0.0374(15) Uani 1 1 d . . . . .
O2 O 0.67520(17) 0.6966(3) 1.7028(2) 0.0344(15) Uani 1 1 d . . . . .
O3 O 0.63939(17) 0.3721(4) 1.6609(2) 0.0397(16) Uani 1 1 d . . . . .
O4 O 0.67654(18) 0.4909(4) 1.7600(2) 0.0407(16) Uani 1 1 d . . . . .
O1 O 0.66668(17) 0.5861(4) 1.6134(2) 0.0379(15) Uani 1 1 d . . . . .
O15 O 0.64077(17) 0.3489(4) 1.7482(2) 0.0401(16) Uani 1 1 d . . . . .
O6 O 0.60661(18) 0.6409(5) 1.6899(3) 0.0505(19) Uani 1 1 d . . . . .
O9 O 0.60404(18) 0.4697(4) 1.6839(3) 0.058(2) Uani 1 1 d . . . . .
O29 O 0.80086(17) 1.3473(4) 1.3955(2) 0.0385(16) Uani 1 1 d . . . . .
O18 O 0.54895(17) 0.6866(4) 1.5970(3) 0.058(2) Uani 1 1 d . . . . .
O16 O 0.72262(17) 0.6962(5) 1.6809(3) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.718672 0.732211 1.661647 0.076 Uiso 1 1 d R U . . .
H16B H 0.733722 0.661591 1.678097 0.076 Uiso 1 1 d R U . . .
O5 O 0.57232(19) 0.5274(4) 1.5892(3) 0.064(3) Uani 1 1 d . . . . .
C19 C 0.72817(18) 0.4938(4) 1.7285(2) 0.0163(14) Uani 1 1 d . U . . .
C89 C 0.7740(2) 1.0337(5) 1.3666(3) 0.035(2) Uani 1 1 d . . . . .
H89A H 0.758124 0.992868 1.360049 0.043 Uiso 1 1 calc R U . . .
H89B H 0.783457 1.020130 1.350404 0.043 Uiso 1 1 calc R U . . .
O26 O 0.77529(19) 0.9546(4) 1.4374(2) 0.0451(17) Uani 1 1 d . . . . .
O19 O 0.58162(19) 0.8543(5) 1.6866(3) 0.058(2) Uani 1 1 d . . . . .
N26 N 0.70717(19) 1.3788(4) 1.3261(3) 0.0296(16) Uani 1 1 d . . . . .
N38 N 0.8002(2) 1.0349(4) 1.4151(3) 0.0334(17) Uani 1 1 d . . . . .
N3 N 0.88628(18) 0.4108(5) 1.8654(3) 0.0350(18) Uani 1 1 d . . . . .
O30 O 0.8666(2) 1.2335(4) 1.4985(3) 0.053(2) Uani 1 1 d . . . . .
O32 O 0.6353(2) 1.2050(4) 1.3135(3) 0.052(2) Uani 1 1 d . . . . .
N28 N 0.79337(18) 1.2185(4) 1.3734(3) 0.0291(16) Uani 1 1 d . . . . .
N33 N 0.66896(19) 1.2704(4) 1.3004(3) 0.0315(17) Uani 1 1 d . . . . .
N35 N 0.6181(2) 1.3934(5) 1.3522(3) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.7745(4) 1.2106(7) 1.4499(5) 0.076(4) Uani 1 1 d . . . . .
O23 O 0.4404(2) 0.9559(6) 1.6124(3) 0.067(2) Uani 1 1 d . . . . .
O11 O 0.6143(2) 0.7241(4) 1.5443(3) 0.061(2) Uani 1 1 d . . . . .
O28 O 0.73159(17) 1.4776(4) 1.3798(2) 0.0445(17) Uani 1 1 d . . . . .
O31 O 0.70948(18) 1.0696(4) 1.3411(3) 0.0439(17) Uani 1 1 d . . . . .
O27 O 0.6996(2) 1.5628(5) 1.4430(3) 0.056(2) Uani 1 1 d . . . . .
N37 N 0.8308(2) 0.9889(5) 1.4861(3) 0.0368(18) Uani 1 1 d . . . . .
N17 N 0.5197(3) 1.1985(7) 1.6415(4) 0.067(3) Uani 1 1 d . . . . .
N1 N 0.6629(2) 1.0908(4) 1.4949(3) 0.0353(18) Uani 1 1 d . . . . .
N5 N 0.6831(3) 0.0638(5) 1.9121(3) 0.043(2) Uani 1 1 d . . . . .
N11 N 0.5703(2) 1.0597(7) 1.7098(4) 0.062(3) Uani 1 1 d . . . . .
N31 N 0.75643(19) 1.1068(4) 1.3486(3) 0.0318(17) Uani 1 1 d . . . . .
N36 N 0.6164(2) 1.4108(6) 1.4117(3) 0.046(2) Uani 1 1 d . . . . .
N34 N 0.6362(2) 1.3402(5) 1.3096(3) 0.041(2) Uani 1 1 d . . . . .
N29 N 0.83763(19) 1.1456(4) 1.4394(3) 0.0335(17) Uani 1 1 d . . . . .
N23 N 0.6534(2) 1.5211(5) 1.4367(3) 0.041(2) Uani 1 1 d . . . . .
O20 O 0.61045(19) 1.0551(5) 1.6987(3) 0.061(2) Uani 1 1 d . . . . .
N25 N 0.6760(2) 1.4468(5) 1.3387(3) 0.0362(18) Uani 1 1 d . . . . .
O33 O 0.6066(2) 1.2868(5) 1.3804(3) 0.059(2) Uani 1 1 d . . . . .
N32 N 0.7131(2) 1.1880(4) 1.3146(3) 0.0330(17) Uani 1 1 d . . . . .
N27 N 0.75004(19) 1.2983(4) 1.3349(3) 0.0317(17) Uani 1 1 d . . . . .
C37 C 0.6656(2) 0.3035(5) 1.7654(3) 0.0289(19) Uani 1 1 d . . . . .
O17 O 0.5426(2) 0.5529(5) 1.6398(4) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.529519 0.592720 1.629610 0.113 Uiso 1 1 d R U . . .
H17B H 0.530829 0.516530 1.619980 0.113 Uiso 1 1 d R U . . .
N24 N 0.6551(2) 1.5041(5) 1.3777(3) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.7268(3) 0.2417(6) 2.1148(3) 0.051(2) Uani 1 1 d . . . . .
O24 O 0.4667(2) 1.1515(6) 1.6069(3) 0.074(3) Uani 1 1 d . . . . .
C97 C 0.6738(2) 1.3492(5) 1.2921(3) 0.0283(18) Uani 1 1 d . . . . .
H97 H 0.667170 1.355325 1.260468 0.034 Uiso 1 1 calc R U . . .
C20 C 0.76197(19) 0.4728(5) 1.7531(3) 0.0250(18) Uani 1 1 d . . . . .
O21 O 0.3907(2) 0.8220(5) 1.3907(4) 0.082(3) Uani 1 1 d . . . . .
N30 N 0.8660(2) 1.1026(5) 1.5105(3) 0.043(2) Uani 1 1 d . . . . .
C98 C 0.6518(2) 1.3972(5) 1.2991(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.635318 1.428347 1.271572 0.039 Uiso 1 1 calc R U . . .
N13 N 0.4214(2) 0.7565(6) 1.3730(4) 0.065(3) Uani 1 1 d . . . . .
C80 C 0.8397(3) 0.9385(6) 1.5237(4) 0.043(2) Uani 1 1 d . . . . .
H80A H 0.821493 0.901659 1.512798 0.052 Uiso 1 1 calc R U . . .
H80B H 0.859331 0.908229 1.533011 0.052 Uiso 1 1 calc R U . . .
N16 N 0.4786(3) 0.7192(6) 1.4118(4) 0.063(3) Uani 1 1 d . . . . .
N15 N 0.4816(2) 0.6665(6) 1.4696(4) 0.069(3) Uani 1 1 d . . . . .
C94 C 0.6127(3) 1.3548(6) 1.3810(4) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.5777(2) 1.1622(6) 1.6802(4) 0.064(3) Uani 1 1 d . . . . .
C81 C 0.6720(3) 1.5328(6) 1.4215(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.6366(2) 0.7701(6) 1.5703(4) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.6596(3) 0.0824(6) 1.9169(4) 0.044(3) Uani 1 1 d . . . . .
H45 H 0.637178 0.071490 1.893260 0.053 Uiso 1 1 calc R U . . .
O25 O 0.5299(2) 0.6988(6) 1.4805(4) 0.075(3) Uani 1 1 d . . . . .
N4 N 1.0230(3) 0.4872(8) 2.0941(3) 0.068(3) Uani 1 1 d . . . . .
C38 C 0.6674(2) 0.2329(5) 1.7915(3) 0.032(2) Uani 1 1 d . . . . .
C50 C 0.7113(2) 0.1717(6) 2.0353(4) 0.038(2) Uani 1 1 d . . . . .
C83 C 0.7070(3) 1.4391(5) 1.3513(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.6644(2) 0.9742(6) 1.5690(3) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.681567 1.008707 1.589685 0.045 Uiso 1 1 calc R U . . .
N14 N 0.4276(2) 0.7219(6) 1.4366(4) 0.063(3) Uani 1 1 d . . . . .
C46 C 0.6686(3) 0.1183(7) 1.9574(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.652150 0.133558 1.960480 0.057 Uiso 1 1 calc R U . . .
C90 C 0.7246(2) 1.1167(5) 1.3357(3) 0.0308(19) Uani 1 1 d . . . . .
C4 C 0.6140(3) 0.9451(6) 1.4932(4) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.597308 0.959794 1.462668 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8152(2) 0.4952(6) 1.7695(3) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.829199 0.525536 1.766153 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6390(3) 1.0789(5) 1.5068(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.644339 1.116080 1.530876 0.046 Uiso 1 1 calc R U . . .
H8B H 0.616380 1.090263 1.479578 0.046 Uiso 1 1 calc R U . . .
C87 C 0.8566(2) 1.1691(6) 1.4834(4) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.9658(2) 0.4525(6) 2.0056(3) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6135(2) 0.8721(6) 1.5090(4) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.596220 0.837609 1.488589 0.048 Uiso 1 1 calc R U . . .
C86 C 0.8282(2) 1.1973(6) 1.4018(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.833251 1.171928 1.382426 0.045 Uiso 1 1 calc R U . . .
H86B H 0.841627 1.244853 1.414403 0.045 Uiso 1 1 calc R U . . .
C96 C 0.7365(2) 1.2260(5) 1.3093(3) 0.0301(19) Uani 1 1 d . . . . .
H96 H 0.727305 1.232447 1.276544 0.036 Uiso 1 1 calc R U . . .
C85 C 0.7829(2) 1.2932(5) 1.3705(3) 0.032(2) Uani 1 1 d . . . . .
C53 C 0.7441(3) 0.1786(7) 2.1169(4) 0.050(3) Uani 1 1 d . . . . .
H53 H 0.761482 0.158984 2.145900 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6631(2) 0.8994(5) 1.5834(3) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.679861 0.883935 1.613777 0.042 Uiso 1 1 calc R U . . .
C52 C 0.7037(3) 0.2677(7) 2.0744(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.692761 0.313153 2.073175 0.061 Uiso 1 1 calc R U . . .
C79 C 0.7992(2) 0.9894(6) 1.4454(3) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.6930(3) 0.1809(6) 1.8093(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.709663 0.189194 1.805351 0.052 Uiso 1 1 calc R U . . .
C31 C 0.8902(2) 0.4822(6) 1.8838(4) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.876046 0.523234 1.865267 0.049 Uiso 1 1 calc R U . . .
C99 C 0.6228(3) 1.4756(6) 1.3601(4) 0.039(2) Uani 1 1 d . . . . .
H99 H 0.605241 1.505289 1.332628 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9312(3) 0.3631(6) 1.9378(4) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.944745 0.321110 1.956197 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6378(2) 0.8478(5) 1.5540(3) 0.032(2) Uani 1 1 d . . . . .
C92 C 0.6458(3) 1.2663(6) 1.3082(3) 0.039(2) Uani 1 1 d . . . . .
C95 C 0.7671(2) 1.1718(5) 1.3352(3) 0.031(2) Uani 1 1 d . . . . .
H95 H 0.773066 1.154707 1.315006 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6934(3) 0.2373(6) 2.0337(4) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.675389 0.258440 2.005671 0.057 Uiso 1 1 calc R U . . .
C93 C 0.6090(3) 1.3565(6) 1.3105(4) 0.041(2) Uani 1 1 d . . . . .
H93A H 0.597442 1.307603 1.306386 0.050 Uiso 1 1 calc R U . . .
H93B H 0.593374 1.390400 1.284397 0.050 Uiso 1 1 calc R U . . .
C82 C 0.6657(3) 1.5172(5) 1.3488(4) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.647364 1.540902 1.319859 0.050 Uiso 1 1 calc R U . . .
H82B H 0.684207 1.554172 1.364233 0.050 Uiso 1 1 calc R U . . .
C100 C 0.6215(2) 1.4890(6) 1.4015(3) 0.039(2) Uani 1 1 d . . . . .
H100 H 0.603195 1.524592 1.393449 0.046 Uiso 1 1 calc R U . . .
C49 C 0.7153(3) 0.0750(6) 1.9457(4) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.731226 0.059796 1.941388 0.058 Uiso 1 1 calc R U . . .
C29 C 0.9368(2) 0.4362(6) 1.9570(3) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.7161(3) 1.0917(6) 1.5135(4) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.738798 1.079678 1.534738 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7048(3) 1.1269(6) 1.4725(4) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.6943(3) 0.1165(6) 1.8328(4) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.712084 0.081221 1.845353 0.057 Uiso 1 1 calc R U . . .
C27 C 0.9058(3) 0.3512(6) 1.8919(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.902072 0.301155 1.879157 0.050 Uiso 1 1 calc R U . . .
C102 C 0.8539(3) 1.0301(5) 1.4836(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.872332 0.996416 1.490439 0.044 Uiso 1 1 calc R U . . .
C55 C 0.5208(3) 0.6865(6) 1.5855(5) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.7017(3) 0.1315(6) 1.9929(4) 0.041(2) Uani 1 1 d . . . . .
C88 C 0.8931(3) 1.1050(7) 1.5588(3) 0.045(3) Uani 1 1 d . . . . .
H88A H 0.909865 1.066856 1.565246 0.054 Uiso 1 1 calc R U . . .
H88B H 0.903371 1.156744 1.566319 0.054 Uiso 1 1 calc R U . . .
C65 C 0.4958(3) 1.1487(8) 1.6375(5) 0.063(4) Uani 1 1 d . . . . .
C14 C 0.7287(3) 1.1532(7) 1.4636(4) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.6945(3) 1.0739(6) 1.5238(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.702600 1.049480 1.551909 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6722(3) 0.0339(6) 1.8662(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.650658 0.007954 1.850353 0.057 Uiso 1 1 calc R U . . .
H44B H 0.688403 -0.003803 1.870188 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8625(2) 0.3990(7) 1.8150(3) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.861758 0.343398 1.808256 0.053 Uiso 1 1 calc R U . . .
H26B H 0.870562 0.427013 1.799956 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7372(3) 0.1430(7) 2.0786(4) 0.047(3) Uani 1 1 d . . . . .
H54 H 0.749604 0.099730 2.081122 0.056 Uiso 1 1 calc R U . . .
C84 C 0.7328(2) 1.3721(5) 1.3193(4) 0.034(2) Uani 1 1 d . . . . .
H84A H 0.722614 1.378318 1.286535 0.041 Uiso 1 1 calc R U . . .
H84B H 0.748882 1.414351 1.335965 0.041 Uiso 1 1 calc R U . . .
C101 C 0.8331(3) 1.0623(6) 1.4336(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 0.840920 1.041153 1.416203 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9948(2) 0.4068(7) 2.0270(4) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.995573 0.363760 2.011682 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6697(3) 0.1032(6) 1.8380(4) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.6505(3) 1.1223(8) 1.4534(4) 0.060(4) Uani 1 1 d . . . . .
H9 H 0.627568 1.132040 1.432375 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8268(2) 0.4274(5) 1.7945(3) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.9149(2) 0.4944(6) 1.9294(4) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.916994 0.543683 1.942255 0.051 Uiso 1 1 calc R U . . .
C69 C 0.4378(3) 0.7807(8) 1.5351(6) 0.063(4) Uani 1 1 d . . . . .
C61 C 0.4109(3) 0.7725(7) 1.3983(5) 0.061(4) Uani 1 1 d . . . . .
C56 C 0.5347(3) 0.7337(7) 1.6598(5) 0.060(4) Uani 1 1 d . . . . .
H56A H 0.531026 0.698559 1.677635 0.072 Uiso 1 1 calc R U . . .
H56B H 0.557369 0.725493 1.669783 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6714(3) 1.1402(8) 1.4418(4) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.662604 1.161511 1.412770 0.072 Uiso 1 1 calc R U . . .
C78 C 0.4466(3) 0.6654(7) 1.4322(6) 0.071(4) Uani 1 1 d . . . . .
H78 H 0.437182 0.612428 1.426878 0.085 Uiso 1 1 calc R U . . .
C77 C 0.4454(3) 0.6937(7) 1.3914(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.438358 0.651922 1.368456 0.079 Uiso 1 1 calc R U . . .
C91 C 0.6777(2) 1.2037(5) 1.2850(3) 0.035(2) Uani 1 1 d . . . . .
H91A H 0.665845 1.157651 1.284180 0.042 Uiso 1 1 calc R U . . .
H91B H 0.670485 1.213399 1.253655 0.042 Uiso 1 1 calc R U . . .
C34 C 1.0220(3) 0.4262(8) 2.0707(4) 0.062(3) Uani 1 1 d . . . . .
H34 H 1.040854 0.394232 2.084900 0.074 Uiso 1 1 calc R U . . .
C59 C 0.5875(3) 1.0871(8) 1.6965(4) 0.057(3) Uani 1 1 d . . . . .
C57 C 0.5578(3) 0.8645(7) 1.6868(4) 0.053(3) Uani 1 1 d . . . . .
C60 C 0.4040(3) 0.7828(8) 1.3263(6) 0.079(5) Uani 1 1 d . . . . .
H60A H 0.398562 0.737509 1.306435 0.094 Uiso 1 1 calc R U . . .
H60B H 0.383008 0.806830 1.316488 0.094 Uiso 1 1 calc R U . . .
C40 C 0.6431(3) 0.1539(7) 1.8178(4) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.625485 0.143394 1.819350 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7195(4) 1.2103(8) 1.4303(4) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.697881 1.231018 1.411867 0.075 Uiso 1 1 calc R U . . .
C71 C 0.4638(3) 0.6654(7) 1.5425(5) 0.062(4) Uani 1 1 d . . . . .
H71 H 0.452071 0.614902 1.535110 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9666(3) 0.5153(9) 2.0299(4) 0.062(3) Uani 1 1 d . . . . .
H36 H 0.948021 0.547842 2.017460 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6424(3) 0.2198(7) 1.7956(4) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.624789 0.255547 1.783223 0.061 Uiso 1 1 calc R U . . .
C72 C 0.4768(3) 0.6927(7) 1.5897(6) 0.073(5) Uani 1 1 d . . . . .
H72 H 0.475220 0.651301 1.607322 0.087 Uiso 1 1 calc R U . . .
C67 C 0.4680(3) 0.9272(10) 1.6404(5) 0.066(4) Uani 1 1 d . . . . .
C58 C 0.5767(3) 0.9849(9) 1.7320(4) 0.065(4) Uani 1 1 d . . . . .
H58A H 0.597875 0.964890 1.740080 0.078 Uiso 1 1 calc R U . . .
H58B H 0.579173 0.992161 1.760600 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7253(3) 0.1086(7) 1.9864(4) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.748049 0.116361 2.009968 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7825(4) 1.1557(10) 1.4806(7) 0.084(5) Uani 1 1 d . . . . .
H17 H 0.804357 1.136649 1.498688 0.101 Uiso 1 1 calc R U . . .
C62 C 0.4960(3) 0.6227(8) 1.5120(5) 0.075(5) Uani 1 1 d . . . . .
H62A H 0.485246 0.571602 1.504060 0.089 Uiso 1 1 calc R U . . .
H62B H 0.519558 0.613898 1.526013 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7603(4) 1.1248(8) 1.4876(6) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.767130 1.084282 1.508977 0.085 Uiso 1 1 calc R U . . .
C76 C 0.5517(3) 1.1873(8) 1.6847(5) 0.069(4) Uani 1 1 d . . . . .
H76 H 0.558712 1.233941 1.704558 0.083 Uiso 1 1 calc R U . . .
C75 C 0.5468(3) 1.1157(9) 1.7064(5) 0.068(4) Uani 1 1 d . . . . .
H75 H 0.552489 1.128264 1.737024 0.081 Uiso 1 1 calc R U . . .
C66 C 0.4951(4) 1.0488(9) 1.6843(6) 0.078(4) Uani 1 1 d . . . . .
H66A H 0.471987 1.065965 1.667056 0.094 Uiso 1 1 calc R U . . .
H66B H 0.505279 1.054905 1.717108 0.094 Uiso 1 1 calc R U . . .
C73 C 0.5102(3) 0.8341(9) 1.6812(5) 0.068(4) Uani 1 1 d . . . . .
H73 H 0.510830 0.795386 1.701940 0.081 Uiso 1 1 calc R U . . .
C35 C 0.9962(3) 0.5291(9) 2.0741(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.996610 0.572114 2.090460 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7437(4) 1.2350(9) 1.4259(5) 0.073(5) Uani 1 1 d . . . . .
H16 H 0.737322 1.273092 1.403405 0.088 Uiso 1 1 calc R U . . .
C74 C 0.5231(3) 0.9136(9) 1.7048(5) 0.067(4) Uani 1 1 d . . . . .
H74 H 0.529590 0.912745 1.736425 0.080 Uiso 1 1 calc R U . . .
C64 C 0.5092(4) 1.2726(9) 1.6154(6) 0.088(5) Uani 1 1 d . . . . .
H64A H 0.484892 1.275079 1.594899 0.105 Uiso 1 1 calc R U . . .
H64B H 0.517324 1.316280 1.636956 0.105 Uiso 1 1 calc R U . . .
C70 C 0.4160(3) 0.7146(8) 1.4636(6) 0.086(5) Uani 1 1 d . . . . .
H70A H 0.406423 0.662597 1.458871 0.103 Uiso 1 1 calc R U . . .
H70B H 0.398349 0.752838 1.453025 0.103 Uiso 1 1 calc R U . . .
C22 C 0.8068(2) 0.3824(5) 1.8003(3) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.815392 0.337333 1.818595 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7739(2) 0.4039(5) 1.7789(3) 0.0288(19) Uani 1 1 d . . . . .
H21 H 0.759864 0.372605 1.781680 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7826(2) 0.5191(5) 1.7492(3) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.774759 0.566314 1.732888 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6397(3) 0.9971(5) 1.5233(3) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.4937(2) 0.6577(6) 1.5456(4) 0.060(3) Uani 1 1 d . . . . .
N22 N 0.4416(2) 0.7260(6) 1.5122(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.4556(2) 0.7585(6) 1.5811(5) 0.071(4) Uani 1 1 d . . . . .
N8 N 0.5114(2) 0.7138(6) 1.6110(4) 0.058(3) Uani 1 1 d . . . . .
N20 N 0.4761(2) 0.8516(6) 1.6422(4) 0.060(3) Uani 1 1 d . . . . .
N9 N 0.5315(2) 0.8121(6) 1.6695(4) 0.061(3) Uani 1 1 d . . . . .
N10 N 0.5515(2) 0.9279(7) 1.7046(4) 0.060(3) Uani 1 1 d . . . . .
N19 N 0.4953(3) 0.9666(7) 1.6751(4) 0.068(3) Uani 1 1 d . . . . .
N18 N 0.5118(3) 1.0985(6) 1.6732(4) 0.061(3) Uani 1 1 d . . . . .
C68 C 0.4527(3) 0.7944(9) 1.6140(6) 0.079(5) Uani 1 1 d . . . . .
H68A H 0.430548 0.817904 1.597404 0.095 Uiso 1 1 calc R U . . .
H68B H 0.453954 0.753522 1.633867 0.095 Uiso 1 1 calc R U . . .
C63 C 0.4999(3) 0.6952(8) 1.4560(5) 0.069(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7207(5) . ?
U1 O7 2.272(6) . ?
U1 O8 2.337(6) . ?
U1 O12 2.445(6) . ?
U1 O10 2.406(6) . ?
U1 O2 1.781(6) . ?
U1 O1 1.779(7) . ?
U1 O16 2.458(7) . ?
U2 U3 3.7011(5) . ?
U2 O7 2.240(6) . ?
U2 O14 2.524(6) . ?
U2 O13 2.336(6) . ?
U2 O3 1.781(7) . ?
U2 O4 1.764(7) . ?
U2 O15 2.482(7) . ?
U2 O9 2.308(7) . ?
U2 C37 2.884(9) . ?
U3 O7 2.276(6) . ?
U3 O8 2.308(6) . ?
U3 O6 1.779(8) . ?
U3 O9 2.345(7) . ?
U3 O18 2.488(7) . ?
U3 O5 1.773(9) . ?
U3 O17 2.509(8) . ?
O22 C69 1.244(15) . ?
O14 C37 1.268(11) . ?
O12 C19 1.265(9) . ?
O10 C1 1.291(12) . ?
O13 C19 1.315(10) . ?
O15 C37 1.274(10) . ?
O29 C85 1.233(11) . ?
O18 C55 1.211(13) . ?
O16 H16A 0.8622 . ?
O16 H16B 0.8623 . ?
C19 C20 1.414(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 N38 1.434(12) . ?
C89 N31 1.445(12) . ?
O26 C79 1.215(12) . ?
O19 C57 1.216(13) . ?
N26 C97 1.454(12) . ?
N26 C83 1.386(12) . ?
N26 C84 1.454(11) . ?
N38 C79 1.373(13) . ?
N38 C101 1.445(13) . ?
N3 C31 1.351(12) . ?
N3 C27 1.344(12) . ?
N3 C26 1.482(12) . ?
O30 C87 1.202(12) . ?
O32 C92 1.241(12) . ?
N28 C86 1.450(11) . ?
N28 C85 1.366(11) . ?
N28 C95 1.456(11) . ?
N33 C97 1.438(11) . ?
N33 C92 1.356(12) . ?
N33 C91 1.454(12) . ?
N35 C94 1.395(13) . ?
N35 C99 1.430(12) . ?
N35 C93 1.443(12) . ?
N2 C17 1.33(2) . ?
N2 C16 1.31(2) . ?
O23 C67 1.233(16) . ?
O11 C1 1.225(12) . ?
O28 C83 1.227(12) . ?
O31 C90 1.202(11) . ?
O27 C81 1.227(12) . ?
N37 C80 1.442(12) . ?
N37 C79 1.378(12) . ?
N37 C102 1.410(13) . ?
N17 C65 1.408(18) . ?
N17 C76 1.438(17) . ?
N17 C64 1.482(19) . ?
N1 C8 1.518(12) . ?
N1 C13 1.310(13) . ?
N1 C9 1.353(13) . ?
N5 C45 1.334(13) . ?
N5 C49 1.336(15) . ?
N5 C44 1.500(13) . ?
N11 C59 1.308(17) . ?
N11 C58 1.445(18) . ?
N11 C75 1.471(15) . ?
N31 C90 1.385(12) . ?
N31 C95 1.442(11) . ?
N36 C94 1.396(13) . ?
N36 C100 1.453(14) . ?
N36 C88 1.437(12) 7_678 ?
N34 C98 1.440(12) . ?
N34 C92 1.369(13) . ?
N34 C93 1.416(13) . ?
N29 C87 1.343(12) . ?
N29 C86 1.450(12) . ?
N29 C101 1.443(12) . ?
N23 C80 1.441(13) 7_678 ?
N23 C81 1.355(13) . ?
N23 C100 1.435(13) . ?
O20 C59 1.236(15) . ?
N25 C98 1.474(12) . ?
N25 C83 1.344(13) . ?
N25 C82 1.446(12) . ?
O33 C94 1.204(12) . ?
N32 C90 1.375(12) . ?
N32 C96 1.457(11) . ?
N32 C91 1.453(12) . ?
N27 C96 1.453(11) . ?
N27 C85 1.361(12) . ?
N27 C84 1.445(11) . ?
C37 C38 1.505(12) . ?
O17 H17A 0.8641 . ?
O17 H17B 0.8646 . ?
N24 C81 1.370(13) . ?
N24 C99 1.428(13) . ?
N24 C82 1.451(13) . ?
N6 C53 1.363(15) . ?
N6 C52 1.290(15) . ?
O24 C65 1.197(15) . ?
C97 H97 0.9900 . ?
C97 C98 1.522(12) . ?
C20 C21 1.400(12) . ?
C20 C25 1.381(13) . ?
O21 C61 1.222(15) . ?
N30 C87 1.392(14) . ?
N30 C102 1.470(12) . ?
N30 C88 1.440(13) . ?
C98 H98 0.9900 . ?
N13 C61 1.339(18) . ?
N13 C77 1.447(16) . ?
N13 C60 1.438(19) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
N16 C77 1.431(15) . ?
N16 C64 1.45(2) 5_678 ?
N16 C63 1.355(18) . ?
N15 C78 1.440(15) . ?
N15 C62 1.456(18) . ?
N15 C63 1.373(18) . ?
N12 C59 1.380(17) . ?
N12 C60 1.437(17) 5_678 ?
N12 C76 1.474(16) . ?
C1 C2 1.477(13) . ?
C45 H45 0.9400 . ?
C45 C46 1.395(15) . ?
O25 C63 1.209(14) . ?
N4 C34 1.328(18) . ?
N4 C35 1.301(18) . ?
C38 C43 1.371(13) . ?
C38 C39 1.374(14) . ?
C50 C51 1.419(14) . ?
C50 C47 1.480(15) . ?
C50 C54 1.397(14) . ?
C6 H6 0.9400 . ?
C6 C7 1.401(13) . ?
C6 C5 1.408(13) . ?
N14 C61 1.411(17) . ?
N14 C78 1.436(16) . ?
N14 C70 1.42(2) . ?
C46 H46 0.9400 . ?
C46 C47 1.381(15) . ?
C4 H4 0.9400 . ?
C4 C3 1.385(14) . ?
C4 C5 1.403(15) . ?
C24 H24 0.9400 . ?
C24 C23 1.372(14) . ?
C24 C25 1.398(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C5 1.517(12) . ?
C32 C29 1.494(13) . ?
C32 C33 1.409(14) . ?
C32 C36 1.380(16) . ?
C3 H3 0.9400 . ?
C3 C2 1.395(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C96 H96 0.9900 . ?
C96 C95 1.544(13) . ?
C53 H53 0.9400 . ?
C53 C54 1.361(16) . ?
C7 H7 0.9400 . ?
C7 C2 1.384(13) . ?
C52 H52 0.9400 . ?
C52 C51 1.344(16) . ?
C43 H43 0.9400 . ?
C43 C42 1.374(14) . ?
C31 H31 0.9400 . ?
C31 C30 1.366(14) . ?
C99 H99 0.9900 . ?
C99 C100 1.565(14) . ?
C28 H28 0.9400 . ?
C28 C29 1.380(15) . ?
C28 C27 1.379(15) . ?
C95 H95 0.9900 . ?
C51 H51 0.9400 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C100 H100 0.9900 . ?
C49 H49 0.9400 . ?
C49 C48 1.372(16) . ?
C29 C30 1.376(14) . ?
C12 H12 0.9400 . ?
C12 C11 1.375(15) . ?
C12 C13 1.381(14) . ?
C11 C14 1.490(15) . ?
C11 C10 1.372(16) . ?
C42 H42 0.9400 . ?
C42 C41 1.382(15) . ?
C27 H27 0.9400 . ?
C102 H102 0.9900 . ?
C102 C101 1.556(13) . ?
C55 N7 1.355(16) . ?
C55 N8 1.357(17) . ?
C47 C48 1.403(15) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C65 N18 1.350(17) . ?
C14 C15 1.402(17) . ?
C14 C18 1.366(19) . ?
C13 H13 0.9400 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C41 1.522(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C23 1.555(13) . ?
C54 H54 0.9400 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C101 H101 0.9900 . ?
C33 H33 0.9400 . ?
C33 C34 1.378(16) . ?
C41 C40 1.381(16) . ?
C9 H9 0.9400 . ?
C9 C10 1.382(16) . ?
C23 C22 1.380(14) . ?
C30 H30 0.9400 . ?
C69 N22 1.341(17) . ?
C69 N21 1.395(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 N8 1.463(17) . ?
C56 N9 1.422(16) . ?
C10 H10 0.9400 . ?
C78 H78 0.9900 . ?
C78 C77 1.52(2) . ?
C77 H77 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C34 H34 0.9400 . ?
C57 N9 1.402(15) . ?
C57 N10 1.394(16) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C40 H40 0.9400 . ?
C40 C39 1.377(15) . ?
C15 H15 0.9400 . ?
C15 C16 1.386(18) . ?
C71 H71 0.9900 . ?
C71 C72 1.50(2) . ?
C71 N7 1.450(14) . ?
C71 N22 1.437(15) . ?
C36 H36 0.9400 . ?
C36 C35 1.408(17) . ?
C39 H39 0.9400 . ?
C72 H72 0.9900 . ?
C72 N21 1.451(15) . ?
C72 N8 1.465(14) . ?
C67 N20 1.348(18) . ?
C67 N19 1.363(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 N10 1.429(16) . ?
C48 H48 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.388(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 N7 1.425(19) . ?
C18 H18 0.9400 . ?
C76 H76 0.9900 . ?
C76 C75 1.56(2) . ?
C75 H75 0.9900 . ?
C75 N18 1.449(16) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 N19 1.451(19) . ?
C66 N18 1.413(18) . ?
C73 H73 0.9900 . ?
C73 C74 1.53(2) . ?
C73 N20 1.458(16) . ?
C73 N9 1.421(16) . ?
C35 H35 0.9400 . ?
C16 H16 0.9400 . ?
C74 H74 0.9900 . ?
C74 N10 1.455(15) . ?
C74 N19 1.463(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 N22 1.445(19) . ?
C22 H22 0.9400 . ?
C22 C21 1.394(12) . ?
C21 H21 0.9400 . ?
C25 H25 0.9400 . ?
N21 C68 1.43(2) . ?
N20 C68 1.398(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?

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 35.14(14) . . ?
O7 U1 O8 70.3(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 142.2(2) . . ?
O7 U1 O16 147.1(2) . . ?
O8 U1 U3 36.50(16) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 142.2(2) . . ?
O12 U1 U3 112.87(15) . . ?
O12 U1 O16 67.6(2) . . ?
O10 U1 U3 108.12(15) . . ?
O10 U1 O12 138.2(2) . . ?
O10 U1 O16 70.7(2) . . ?
O2 U1 U3 82.1(2) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O8 88.0(3) . . ?
O2 U1 O12 87.3(3) . . ?
O2 U1 O10 90.6(3) . . ?
O2 U1 O16 86.0(3) . . ?
O1 U1 U3 101.7(2) . . ?
O1 U1 O7 92.0(3) . . ?
O1 U1 O8 94.9(3) . . ?
O1 U1 O12 91.5(3) . . ?
O1 U1 O10 88.0(3) . . ?
O1 U1 O2 176.2(3) . . ?
O1 U1 O16 90.2(3) . . ?
O16 U1 U3 168.1(2) . . ?
O7 U2 U3 35.28(15) . . ?
O7 U2 O14 163.1(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O15 144.0(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 C37 169.8(2) . . ?
O14 U2 U3 161.54(14) . . ?
O14 U2 C37 26.0(2) . . ?
O13 U2 U3 120.47(17) . . ?
O13 U2 O14 78.0(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 103.9(2) . . ?
O3 U2 U3 91.9(2) . . ?
O3 U2 O7 94.3(3) . . ?
O3 U2 O14 87.7(3) . . ?
O3 U2 O13 89.6(3) . . ?
O3 U2 O15 94.2(3) . . ?
O3 U2 O9 89.7(3) . . ?
O3 U2 C37 90.4(3) . . ?
O4 U2 U3 92.5(2) . . ?
O4 U2 O7 89.2(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O13 88.0(3) . . ?
O4 U2 O3 175.6(3) . . ?
O4 U2 O15 84.5(3) . . ?
O4 U2 O9 93.9(3) . . ?
O4 U2 C37 86.6(3) . . ?
O15 U2 U3 109.54(15) . . ?
O15 U2 O14 52.1(2) . . ?
O15 U2 C37 26.1(2) . . ?
O9 U2 U3 37.66(18) . . ?
O9 U2 O14 123.9(2) . . ?
O9 U2 O13 158.1(3) . . ?
O9 U2 O15 72.2(2) . . ?
O9 U2 C37 98.0(2) . . ?
C37 U2 U3 135.57(17) . . ?
U2 U3 U1 69.401(10) . . ?
O7 U3 U1 35.07(14) . . ?
O7 U3 U2 34.65(15) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.6(2) . . ?
O7 U3 O18 145.0(2) . . ?
O7 U3 O17 143.9(2) . . ?
O8 U3 U1 37.04(15) . . ?
O8 U3 U2 105.33(15) . . ?
O8 U3 O9 142.3(2) . . ?
O8 U3 O18 74.6(2) . . ?
O8 U3 O17 145.4(2) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.8(2) . . ?
O6 U3 O7 91.9(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O17 86.7(4) . . ?
O9 U3 U1 106.03(16) . . ?
O9 U3 U2 36.96(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 72.3(3) . . ?
O18 U3 U1 110.07(16) . . ?
O18 U3 U2 177.5(2) . . ?
O18 U3 O17 70.9(3) . . ?
O5 U3 U1 100.2(3) . . ?
O5 U3 U2 92.5(2) . . ?
O5 U3 O7 94.2(3) . . ?
O5 U3 O8 90.1(3) . . ?
O5 U3 O6 173.9(4) . . ?
O5 U3 O9 90.9(4) . . ?
O5 U3 O18 89.9(3) . . ?
O5 U3 O17 87.8(4) . . ?
O17 U3 U1 171.9(3) . . ?
O17 U3 U2 109.30(19) . . ?
U1 O7 U3 109.8(2) . . ?
U2 O7 U1 138.9(3) . . ?
U2 O7 U3 110.1(2) . . ?
U3 O8 U1 106.5(2) . . ?
C37 O14 U2 93.0(5) . . ?
C19 O12 U1 142.5(6) . . ?
C1 O10 U1 130.5(6) . . ?
C19 O13 U2 133.8(5) . . ?
C37 O15 U2 94.8(5) . . ?
U2 O9 U3 105.4(3) . . ?
C55 O18 U3 127.1(6) . . ?
U1 O16 H16A 109.1 . . ?
U1 O16 H16B 109.5 . . ?
H16A O16 H16B 104.4 . . ?
O12 C19 O13 117.4(7) . . ?
O12 C19 C20 123.9(7) . . ?
O13 C19 C20 118.7(7) . . ?
H89A C89 H89B 107.7 . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N38 C89 N31 113.9(8) . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
C97 N26 C84 121.2(7) . . ?
C83 N26 C97 111.1(8) . . ?
C83 N26 C84 121.9(8) . . ?
C89 N38 C101 121.9(8) . . ?
C79 N38 C89 122.0(8) . . ?
C79 N38 C101 113.2(8) . . ?
C31 N3 C26 120.4(9) . . ?
C27 N3 C31 120.5(9) . . ?
C27 N3 C26 118.9(8) . . ?
C86 N28 C95 124.1(8) . . ?
C85 N28 C86 122.4(8) . . ?
C85 N28 C95 110.8(7) . . ?
C97 N33 C91 121.9(7) . . ?
C92 N33 C97 111.7(8) . . ?
C92 N33 C91 122.4(8) . . ?
C94 N35 C99 113.8(8) . . ?
C94 N35 C93 119.9(8) . . ?
C99 N35 C93 123.5(9) . . ?
C16 N2 C17 115.3(12) . . ?
C79 N37 C80 121.6(9) . . ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 124.3(9) . . ?
C65 N17 C76 111.1(12) . . ?
C65 N17 C64 120.0(11) . . ?
C76 N17 C64 123.4(12) . . ?
C13 N1 C8 122.2(8) . . ?
C13 N1 C9 120.6(9) . . ?
C9 N1 C8 117.1(9) . . ?
C45 N5 C49 122.1(9) . . ?
C45 N5 C44 117.9(10) . . ?
C49 N5 C44 119.9(9) . . ?
C59 N11 C58 123.1(11) . . ?
C59 N11 C75 114.4(13) . . ?
C58 N11 C75 121.9(12) . . ?
C90 N31 C89 122.0(8) . . ?
C90 N31 C95 112.4(7) . . ?
C95 N31 C89 124.9(8) . . ?
C94 N36 C100 113.2(8) . . ?
C94 N36 C88 121.2(9) . 7_678 ?
C88 N36 C100 123.4(9) 7_678 . ?
C92 N34 C98 111.1(8) . . ?
C92 N34 C93 123.4(9) . . ?
C93 N34 C98 124.0(9) . . ?
C87 N29 C86 122.4(9) . . ?
C87 N29 C101 114.2(8) . . ?
C101 N29 C86 122.3(8) . . ?
C81 N23 C80 121.5(9) . 7_678 ?
C81 N23 C100 112.0(8) . . ?
C100 N23 C80 122.9(9) . 7_678 ?
C83 N25 C98 112.8(8) . . ?
C83 N25 C82 121.0(8) . . ?
C82 N25 C98 121.2(8) . . ?
C90 N32 C96 111.8(7) . . ?
C90 N32 C91 119.8(8) . . ?
C91 N32 C96 123.3(8) . . ?
C85 N27 C96 112.9(7) . . ?
C85 N27 C84 122.1(8) . . ?
C84 N27 C96 123.8(8) . . ?
O14 C37 U2 60.9(5) . . ?
O14 C37 O15 120.0(8) . . ?
O14 C37 C38 121.7(8) . . ?
O15 C37 U2 59.1(5) . . ?
O15 C37 C38 118.3(8) . . ?
C38 C37 U2 175.4(7) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.6 . . ?
H17A O17 H17B 104.3 . . ?
C81 N24 C99 113.1(8) . . ?
C81 N24 C82 122.9(9) . . ?
C99 N24 C82 122.7(9) . . ?
C52 N6 C53 116.6(10) . . ?
N26 C97 H97 111.3 . . ?
N26 C97 C98 104.7(7) . . ?
N33 C97 N26 113.9(7) . . ?
N33 C97 H97 111.3 . . ?
N33 C97 C98 103.8(7) . . ?
C98 C97 H97 111.3 . . ?
C21 C20 C19 120.6(8) . . ?
C25 C20 C19 118.8(8) . . ?
C25 C20 C21 120.5(8) . . ?
C87 N30 C102 113.2(8) . . ?
C87 N30 C88 120.7(9) . . ?
C88 N30 C102 123.3(9) . . ?
N34 C98 N25 113.4(8) . . ?
N34 C98 C97 104.2(7) . . ?
N34 C98 H98 112.0 . . ?
N25 C98 C97 102.5(7) . . ?
N25 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C61 N13 C77 113.6(13) . . ?
C61 N13 C60 122.3(11) . . ?
C60 N13 C77 121.9(13) . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
N23 C80 N37 114.2(8) 7_678 . ?
N23 C80 H80A 108.7 7_678 . ?
N23 C80 H80B 108.7 7_678 . ?
H80A C80 H80B 107.6 . . ?
C77 N16 C64 121.2(13) . 5_678 ?
C63 N16 C77 111.8(12) . . ?
C63 N16 C64 118.6(11) . 5_678 ?
C78 N15 C62 123.1(12) . . ?
C63 N15 C78 111.6(13) . . ?
C63 N15 C62 123.1(11) . . ?
N35 C94 N36 106.1(8) . . ?
O33 C94 N35 127.5(10) . . ?
O33 C94 N36 126.4(10) . . ?
C59 N12 C60 125.6(11) . 5_678 ?
C59 N12 C76 109.9(12) . . ?
C60 N12 C76 121.7(11) 5_678 . ?
O27 C81 N23 126.8(10) . . ?
O27 C81 N24 124.5(10) . . ?
N23 C81 N24 108.6(9) . . ?
O10 C1 C2 116.2(9) . . ?
O11 C1 O10 123.0(9) . . ?
O11 C1 C2 120.7(9) . . ?
N5 C45 H45 120.4 . . ?
N5 C45 C46 119.3(11) . . ?
C46 C45 H45 120.4 . . ?
C35 N4 C34 116.6(11) . . ?
C43 C38 C37 120.4(8) . . ?
C43 C38 C39 120.5(9) . . ?
C39 C38 C37 119.0(9) . . ?
C51 C50 C47 121.5(9) . . ?
C54 C50 C51 117.9(10) . . ?
C54 C50 C47 120.5(9) . . ?
O28 C83 N26 123.8(10) . . ?
O28 C83 N25 127.8(10) . . ?
N25 C83 N26 108.3(8) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(9) . . ?
C5 C6 H6 120.3 . . ?
C61 N14 C78 110.6(13) . . ?
C61 N14 C70 119.0(11) . . ?
C70 N14 C78 126.6(12) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(10) . . ?
C47 C46 H46 119.7 . . ?
O31 C90 N31 125.4(9) . . ?
O31 C90 N32 126.5(9) . . ?
N32 C90 N31 108.1(7) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(9) . . ?
C25 C24 H24 120.1 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 N1 113.6(7) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
O30 C87 N29 128.7(11) . . ?
O30 C87 N30 124.0(10) . . ?
N29 C87 N30 107.0(8) . . ?
C33 C32 C29 120.2(10) . . ?
C36 C32 C29 122.4(10) . . ?
C36 C32 C33 117.2(10) . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.3(10) . . ?
C2 C3 H3 118.8 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.3(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
N32 C96 H96 112.2 . . ?
N32 C96 C95 103.8(7) . . ?
N27 C96 N32 113.7(7) . . ?
N27 C96 H96 112.2 . . ?
N27 C96 C95 102.2(7) . . ?
C95 C96 H96 112.2 . . ?
O29 C85 N28 124.9(9) . . ?
O29 C85 N27 126.0(9) . . ?
N27 C85 N28 109.1(8) . . ?
N6 C53 H53 118.8 . . ?
C54 C53 N6 122.5(11) . . ?
C54 C53 H53 118.8 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.6(9) . . ?
C2 C7 H7 119.2 . . ?
N6 C52 H52 116.2 . . ?
N6 C52 C51 127.5(12) . . ?
C51 C52 H52 116.2 . . ?
O26 C79 N38 126.6(9) . . ?
O26 C79 N37 126.4(10) . . ?
N38 C79 N37 107.0(9) . . ?
C38 C43 H43 120.1 . . ?
C38 C43 C42 119.8(9) . . ?
C42 C43 H43 120.1 . . ?
N3 C31 H31 120.1 . . ?
N3 C31 C30 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
N35 C99 H99 111.4 . . ?
N35 C99 C100 103.8(8) . . ?
N24 C99 N35 115.9(9) . . ?
N24 C99 H99 111.4 . . ?
N24 C99 C100 102.3(8) . . ?
C100 C99 H99 111.4 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(9) . . ?
C3 C2 C1 121.5(9) . . ?
C7 C2 C1 120.6(9) . . ?
C7 C2 C3 117.9(9) . . ?
O32 C92 N33 125.0(9) . . ?
O32 C92 N34 126.0(10) . . ?
N33 C92 N34 109.0(8) . . ?
N28 C95 C96 104.7(7) . . ?
N28 C95 H95 111.2 . . ?
N31 C95 N28 114.4(8) . . ?
N31 C95 C96 103.7(7) . . ?
N31 C95 H95 111.2 . . ?
C96 C95 H95 111.2 . . ?
C50 C51 H51 121.8 . . ?
C52 C51 C50 116.4(11) . . ?
C52 C51 H51 121.8 . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N34 C93 N35 114.1(8) . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
N25 C82 N24 113.5(8) . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N36 C100 C99 102.9(8) . . ?
N36 C100 H100 111.9 . . ?
N23 C100 N36 113.6(9) . . ?
N23 C100 C99 103.9(8) . . ?
N23 C100 H100 111.9 . . ?
C99 C100 H100 111.9 . . ?
N5 C49 H49 119.8 . . ?
N5 C49 C48 120.4(10) . . ?
C48 C49 H49 119.8 . . ?
C28 C29 C32 121.7(9) . . ?
C30 C29 C32 120.9(10) . . ?
C30 C29 C28 117.4(9) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(10) . . ?
C13 C12 H12 119.7 . . ?
C12 C11 C14 120.3(11) . . ?
C10 C11 C12 117.5(10) . . ?
C10 C11 C14 122.1(10) . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(10) . . ?
C41 C42 H42 119.8 . . ?
N3 C27 C28 120.2(9) . . ?
N3 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
N37 C102 N30 114.2(8) . . ?
N37 C102 H102 112.0 . . ?
N37 C102 C101 104.5(8) . . ?
N30 C102 H102 112.0 . . ?
N30 C102 C101 101.4(8) . . ?
C101 C102 H102 112.0 . . ?
O18 C55 N7 126.1(14) . . ?
O18 C55 N8 125.4(13) . . ?
N7 C55 N8 108.5(11) . . ?
C46 C47 C50 120.6(9) . . ?
C46 C47 C48 117.6(10) . . ?
C48 C47 C50 121.7(10) . . ?
N36 C88 N30 114.0(9) 7_678 . ?
N36 C88 H88A 108.7 7_678 . ?
N36 C88 H88B 108.7 7_678 . ?
N30 C88 H88A 108.7 . . ?
N30 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
O24 C65 N17 124.4(14) . . ?
O24 C65 N18 127.5(15) . . ?
N18 C65 N17 108.1(11) . . ?
C15 C14 C11 120.4(12) . . ?
C18 C14 C11 122.4(11) . . ?
C18 C14 C15 117.2(12) . . ?
N1 C13 C12 120.7(10) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N5 C44 C41 108.0(8) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.2(8) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C50 C54 H54 120.5 . . ?
C53 C54 C50 119.1(10) . . ?
C53 C54 H54 120.5 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 112.8(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N38 C101 C102 102.0(8) . . ?
N38 C101 H101 111.6 . . ?
N29 C101 N38 115.3(8) . . ?
N29 C101 C102 104.1(8) . . ?
N29 C101 H101 111.6 . . ?
C102 C101 H101 111.6 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.1(11) . . ?
C34 C33 H33 120.5 . . ?
C42 C41 C44 120.0(10) . . ?
C40 C41 C42 119.1(10) . . ?
C40 C41 C44 120.9(10) . . ?
N1 C9 H9 120.0 . . ?
N1 C9 C10 120.1(11) . . ?
C10 C9 H9 120.0 . . ?
C24 C23 C26 119.5(9) . . ?
C24 C23 C22 121.0(9) . . ?
C22 C23 C26 119.4(9) . . ?
C31 C30 C29 121.4(10) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O22 C69 N22 127.8(15) . . ?
O22 C69 N21 123.0(14) . . ?
N22 C69 N21 108.9(12) . . ?
O21 C61 N13 127.2(14) . . ?
O21 C61 N14 125.3(15) . . ?
N13 C61 N14 107.5(11) . . ?
H56A C56 H56B 107.8 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N9 C56 N8 113.2(10) . . ?
C11 C10 C9 120.3(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N15 C78 H78 111.6 . . ?
N15 C78 C77 103.3(11) . . ?
N14 C78 N15 113.8(11) . . ?
N14 C78 H78 111.6 . . ?
N14 C78 C77 104.5(11) . . ?
C77 C78 H78 111.6 . . ?
N13 C77 C78 102.9(12) . . ?
N13 C77 H77 111.9 . . ?
N16 C77 N13 113.8(10) . . ?
N16 C77 C78 103.8(11) . . ?
N16 C77 H77 111.9 . . ?
C78 C77 H77 111.9 . . ?
N33 C91 H91A 109.1 . . ?
N33 C91 H91B 109.1 . . ?
N32 C91 N33 112.4(8) . . ?
N32 C91 H91A 109.1 . . ?
N32 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
N4 C34 C33 124.0(12) . . ?
N4 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N11 C59 N12 110.2(12) . . ?
O20 C59 N11 128.1(13) . . ?
O20 C59 N12 121.6(13) . . ?
O19 C57 N9 125.1(12) . . ?
O19 C57 N10 127.9(12) . . ?
N10 C57 N9 107.0(10) . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
N12 C60 N13 113.7(11) 5_678 . ?
N12 C60 H60A 108.8 5_678 . ?
N12 C60 H60B 108.8 5_678 . ?
H60A C60 H60B 107.7 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.5(10) . . ?
C39 C40 H40 119.8 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(14) . . ?
C16 C15 H15 121.5 . . ?
C72 C71 H71 111.3 . . ?
N7 C71 H71 111.3 . . ?
N7 C71 C72 102.7(10) . . ?
N22 C71 H71 111.3 . . ?
N22 C71 C72 104.7(11) . . ?
N22 C71 N7 114.9(11) . . ?
C32 C36 H36 121.1 . . ?
C32 C36 C35 117.8(12) . . ?
C35 C36 H36 121.1 . . ?
C38 C39 C40 119.5(10) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C71 C72 H72 111.4 . . ?
N21 C72 C71 103.7(12) . . ?
N21 C72 H72 111.4 . . ?
N21 C72 N8 114.2(10) . . ?
N8 C72 C71 104.3(11) . . ?
N8 C72 H72 111.4 . . ?
O23 C67 N20 125.6(15) . . ?
O23 C67 N19 125.4(15) . . ?
N20 C67 N19 109.0(12) . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
N10 C58 N11 114.3(10) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
C49 C48 C47 119.9(11) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
N2 C17 H17 118.2 . . ?
N2 C17 C18 123.6(16) . . ?
C18 C17 H17 118.2 . . ?
N15 C62 H62A 108.2 . . ?
N15 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 116.2(11) . . ?
N7 C62 H62A 108.2 . . ?
N7 C62 H62B 108.2 . . ?
C14 C18 C17 120.1(14) . . ?
C14 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N17 C76 N12 113.9(13) . . ?
N17 C76 H76 111.4 . . ?
N17 C76 C75 104.1(10) . . ?
N12 C76 H76 111.4 . . ?
N12 C76 C75 104.3(10) . . ?
C75 C76 H76 111.4 . . ?
N11 C75 C76 101.1(11) . . ?
N11 C75 H75 111.7 . . ?
C76 C75 H75 111.7 . . ?
N18 C75 N11 116.9(11) . . ?
N18 C75 C76 102.9(11) . . ?
N18 C75 H75 111.7 . . ?
H66A C66 H66B 107.4 . . ?
N19 C66 H66A 108.4 . . ?
N19 C66 H66B 108.4 . . ?
N18 C66 H66A 108.4 . . ?
N18 C66 H66B 108.4 . . ?
N18 C66 N19 115.6(11) . . ?
C74 C73 H73 111.2 . . ?
N20 C73 H73 111.2 . . ?
N20 C73 C74 102.6(11) . . ?
N9 C73 H73 111.2 . . ?
N9 C73 C74 105.0(11) . . ?
N9 C73 N20 115.0(12) . . ?
N4 C35 C36 125.3(13) . . ?
N4 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
N2 C16 C15 126.6(14) . . ?
N2 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
C73 C74 H74 111.7 . . ?
N10 C74 C73 103.7(11) . . ?
N10 C74 H74 111.7 . . ?
N10 C74 N19 113.5(11) . . ?
N19 C74 C73 104.0(12) . . ?
N19 C74 H74 111.7 . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.7(11) 5_678 . ?
N16 C64 H64A 109.1 5_678 . ?
N16 C64 H64B 109.1 5_678 . ?
H64A C64 H64B 107.8 . . ?
N14 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
N14 C70 N22 113.6(10) . . ?
H70A C70 H70B 107.7 . . ?
N22 C70 H70A 108.8 . . ?
N22 C70 H70B 108.8 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 119.9(8) . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(8) . . ?
C22 C21 H21 120.5 . . ?
C20 C25 C24 119.7(9) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C6 C5 C8 121.3(9) . . ?
C4 C5 C6 119.4(8) . . ?
C4 C5 C8 119.2(9) . . ?
C55 N7 C71 112.5(12) . . ?
C55 N7 C62 121.5(10) . . ?
C62 N7 C71 126.0(11) . . ?
C69 N22 C71 111.5(13) . . ?
C69 N22 C70 119.9(11) . . ?
C71 N22 C70 123.4(12) . . ?
C69 N21 C72 109.4(13) . . ?
C69 N21 C68 124.7(12) . . ?
C68 N21 C72 125.9(14) . . ?
C55 N8 C56 123.7(9) . . ?
C55 N8 C72 110.3(12) . . ?
C56 N8 C72 122.2(12) . . ?
C67 N20 C73 113.0(12) . . ?
C67 N20 C68 122.9(12) . . ?
C68 N20 C73 123.4(12) . . ?
C57 N9 C56 120.0(9) . . ?
C57 N9 C73 112.1(11) . . ?
C73 N9 C56 122.9(10) . . ?
C57 N10 C58 120.2(10) . . ?
C57 N10 C74 111.5(11) . . ?
C58 N10 C74 125.2(12) . . ?
C67 N19 C66 123.6(12) . . ?
C67 N19 C74 111.2(13) . . ?
C66 N19 C74 124.8(13) . . ?
C65 N18 C75 113.2(12) . . ?
C65 N18 C66 123.2(12) . . ?
C66 N18 C75 121.2(13) . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.8(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
N16 C63 N15 108.0(11) . . ?
O25 C63 N16 127.6(15) . . ?
O25 C63 N15 124.4(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.0(13) . . . . ?
U1 O12 C19 C20 147.9(7) . . . . ?
U1 O10 C1 O11 5.9(15) . . . . ?
U1 O10 C1 C2 -177.8(6) . . . . ?
U2 O14 C37 O15 -2.7(9) . . . . ?
U2 O14 C37 C38 175.7(8) . . . . ?
U2 O13 C19 O12 -32.8(11) . . . . ?
U2 O13 C19 C20 146.4(6) . . . . ?
U2 O15 C37 O14 2.7(9) . . . . ?
U2 O15 C37 C38 -175.7(7) . . . . ?
U3 O18 C55 N7 -89.6(14) . . . . ?
U3 O18 C55 N8 88.9(13) . . . . ?
O22 C69 N22 C71 -177.9(11) . . . . ?
O22 C69 N22 C70 -22.5(19) . . . . ?
O22 C69 N21 C72 -173.9(10) . . . . ?
O22 C69 N21 C68 7.2(18) . . . . ?
O14 C37 C38 C43 -0.7(14) . . . . ?
O14 C37 C38 C39 -178.0(10) . . . . ?
O12 C19 C20 C21 156.2(8) . . . . ?
O12 C19 C20 C25 -27.5(12) . . . . ?
O10 C1 C2 C3 -175.1(9) . . . . ?
O10 C1 C2 C7 4.1(14) . . . . ?
O13 C19 C20 C21 -22.9(12) . . . . ?
O13 C19 C20 C25 153.4(8) . . . . ?
O15 C37 C38 C43 177.7(10) . . . . ?
O15 C37 C38 C39 0.4(14) . . . . ?
O18 C55 N7 C71 179.2(10) . . . . ?
O18 C55 N7 C62 0.5(18) . . . . ?
O18 C55 N8 C56 -12.3(17) . . . . ?
O18 C55 N8 C72 -170.7(10) . . . . ?
C19 C20 C21 C22 175.9(8) . . . . ?
C19 C20 C25 C24 -173.7(8) . . . . ?
C89 N38 C79 O26 -13.4(15) . . . . ?
C89 N38 C79 N37 164.9(8) . . . . ?
C89 N38 C101 N29 83.7(11) . . . . ?
C89 N38 C101 C102 -164.2(8) . . . . ?
C89 N31 C90 O31 5.9(15) . . . . ?
C89 N31 C90 N32 -172.2(8) . . . . ?
C89 N31 C95 N28 -78.4(11) . . . . ?
C89 N31 C95 C96 168.2(8) . . . . ?
O19 C57 N9 C56 15(2) . . . . ?
O19 C57 N9 C73 170.6(12) . . . . ?
O19 C57 N10 C58 -10(2) . . . . ?
O19 C57 N10 C74 -171.2(12) . . . . ?
N26 C97 C98 N34 -121.2(8) . . . . ?
N26 C97 C98 N25 -2.7(9) . . . . ?
N38 C89 N31 C90 -106.7(10) . . . . ?
N38 C89 N31 C95 83.8(11) . . . . ?
N3 C31 C30 C29 2.4(17) . . . . ?
N3 C26 C23 C24 105.5(11) . . . . ?
N3 C26 C23 C22 -76.9(12) . . . . ?
N33 C97 C98 N34 -1.4(10) . . . . ?
N33 C97 C98 N25 117.0(8) . . . . ?
N35 C99 C100 N36 0.7(10) . . . . ?
N35 C99 C100 N23 119.4(9) . . . . ?
N2 C17 C18 C14 -3(2) . . . . ?
O23 C67 N20 C73 -176.0(12) . . . . ?
O23 C67 N20 C68 -6(2) . . . . ?
O23 C67 N19 C66 2(2) . . . . ?
O23 C67 N19 C74 174.3(12) . . . . ?
O11 C1 C2 C3 1.3(16) . . . . ?
O11 C1 C2 C7 -179.5(10) . . . . ?
N37 C102 C101 N38 1.3(9) . . . . ?
N37 C102 C101 N29 121.5(8) . . . . ?
N17 C65 N18 C75 6.3(14) . . . . ?
N17 C65 N18 C66 169.3(12) . . . . ?
N17 C76 C75 N11 118.2(11) . . . . ?
N17 C76 C75 N18 -2.9(13) . . . . ?
N1 C8 C5 C6 80.9(12) . . . . ?
N1 C8 C5 C4 -103.6(11) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N5 C45 C46 C47 -2.7(17) . . . . ?
N5 C49 C48 C47 -0.1(17) . . . . ?
N5 C44 C41 C42 102.9(12) . . . . ?
N5 C44 C41 C40 -76.3(14) . . . . ?
N11 C58 N10 C57 109.9(13) . . . . ?
N11 C58 N10 C74 -91.6(15) . . . . ?
N11 C75 N18 C65 -111.8(14) . . . . ?
N11 C75 N18 C66 84.9(16) . . . . ?
N31 C89 N38 C79 115.5(10) . . . . ?
N31 C89 N38 C101 -85.2(11) . . . . ?
N32 C96 C95 N28 -115.5(8) . . . . ?
N32 C96 C95 N31 4.7(9) . . . . ?
N27 C96 C95 N28 2.9(9) . . . . ?
N27 C96 C95 N31 123.2(7) . . . . ?
C37 C38 C43 C42 -179.6(10) . . . . ?
C37 C38 C39 C40 177.6(11) . . . . ?
N24 C99 C100 N36 -120.2(9) . . . . ?
N24 C99 C100 N23 -1.5(10) . . . . ?
N6 C53 C54 C50 -0.3(18) . . . . ?
N6 C52 C51 C50 -3.9(18) . . . . ?
O24 C65 N18 C75 -174.8(13) . . . . ?
O24 C65 N18 C66 -12(2) . . . . ?
C97 N26 C83 O28 -174.6(9) . . . . ?
C97 N26 C83 N25 5.1(10) . . . . ?
C97 N26 C84 N27 -85.8(10) . . . . ?
C97 N33 C92 O32 175.2(10) . . . . ?
C97 N33 C92 N34 -5.2(11) . . . . ?
C97 N33 C91 N32 78.3(11) . . . . ?
N30 C102 C101 N38 -117.7(8) . . . . ?
N30 C102 C101 N29 2.5(10) . . . . ?
C98 N34 C92 O32 -176.2(10) . . . . ?
C98 N34 C92 N33 4.1(12) . . . . ?
C98 N34 C93 N35 -80.2(12) . . . . ?
C98 N25 C83 N26 -7.1(11) . . . . ?
C98 N25 C83 O28 172.5(9) . . . . ?
C98 N25 C82 N24 87.2(11) . . . . ?
C80 N37 C79 O26 6.4(16) . . . . ?
C80 N37 C79 N38 -171.9(8) . . . . ?
C80 N37 C102 N30 -80.5(12) . . . . ?
C80 N37 C102 C101 169.6(8) . . . . ?
C80 N23 C81 O27 16.9(17) 7_678 . . . ?
C80 N23 C81 N24 -164.1(9) 7_678 . . . ?
C80 N23 C100 N36 -86.1(12) 7_678 . . . ?
C80 N23 C100 C99 162.9(9) 7_678 . . . ?
N15 C78 C77 N13 -127.9(10) . . . . ?
N15 C78 C77 N16 -9.1(12) . . . . ?
N15 C62 N7 C55 -109.7(12) . . . . ?
N15 C62 N7 C71 71.8(16) . . . . ?
C94 N35 C99 N24 113.7(10) . . . . ?
C94 N35 C99 C100 2.4(11) . . . . ?
C94 N35 C93 N34 -115.8(11) . . . . ?
C94 N36 C100 N23 -115.2(10) . . . . ?
C94 N36 C100 C99 -3.6(11) . . . . ?
N12 C76 C75 N11 -1.5(13) . . . . ?
N12 C76 C75 N18 -122.6(11) . . . . ?
C81 N23 C100 N36 114.9(9) . . . . ?
C81 N23 C100 C99 3.8(11) . . . . ?
C81 N24 C99 N35 -113.3(10) . . . . ?
C81 N24 C99 C100 -1.2(11) . . . . ?
C81 N24 C82 N25 113.9(11) . . . . ?
C45 N5 C49 C48 -1.8(16) . . . . ?
C45 N5 C44 C41 92.2(12) . . . . ?
C45 C46 C47 C50 178.1(10) . . . . ?
C45 C46 C47 C48 0.9(16) . . . . ?
C38 C43 C42 C41 1.0(18) . . . . ?
C50 C47 C48 C49 -176.7(10) . . . . ?
C83 N26 C97 N33 -114.0(8) . . . . ?
C83 N26 C97 C98 -1.2(9) . . . . ?
C83 N26 C84 N27 123.4(9) . . . . ?
C83 N25 C98 N34 117.8(9) . . . . ?
C83 N25 C98 C97 6.1(10) . . . . ?
C83 N25 C82 N24 -119.5(10) . . . . ?
C6 C7 C2 C1 -178.5(9) . . . . ?
C6 C7 C2 C3 0.8(15) . . . . ?
N14 C78 C77 N13 -8.6(12) . . . . ?
N14 C78 C77 N16 110.3(10) . . . . ?
N14 C70 N22 C69 123.7(13) . . . . ?
N14 C70 N22 C71 -84.0(15) . . . . ?
C46 C47 C48 C49 0.5(16) . . . . ?
C90 N31 C95 N28 111.2(9) . . . . ?
C90 N31 C95 C96 -2.2(10) . . . . ?
C90 N32 C96 N27 -116.2(8) . . . . ?
C90 N32 C96 C95 -6.0(10) . . . . ?
C90 N32 C91 N33 121.6(9) . . . . ?
C4 C3 C2 C1 179.1(9) . . . . ?
C4 C3 C2 C7 -0.1(15) . . . . ?
C24 C23 C22 C21 2.9(14) . . . . ?
C8 N1 C13 C12 -174.3(9) . . . . ?
C8 N1 C9 C10 175.1(12) . . . . ?
C87 N29 C86 N28 -109.0(10) . . . . ?
C87 N29 C101 N38 109.4(9) . . . . ?
C87 N29 C101 C102 -1.4(11) . . . . ?
C87 N30 C102 N37 -114.9(9) . . . . ?
C87 N30 C102 C101 -3.1(10) . . . . ?
C87 N30 C88 N36 116.5(11) . . . 7_678 ?
C32 C29 C30 C31 173.7(10) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C32 C36 C35 N4 0(2) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
C3 C4 C5 C8 -176.1(9) . . . . ?
C86 N28 C85 O29 -10.5(14) . . . . ?
C86 N28 C85 N27 167.9(8) . . . . ?
C86 N28 C95 N31 80.1(11) . . . . ?
C86 N28 C95 C96 -167.2(8) . . . . ?
C86 N29 C87 O30 5.2(15) . . . . ?
C86 N29 C87 N30 -168.7(8) . . . . ?
C86 N29 C101 N38 -82.3(11) . . . . ?
C86 N29 C101 C102 166.9(8) . . . . ?
C96 N32 C90 O31 -173.2(9) . . . . ?
C96 N32 C90 N31 4.9(10) . . . . ?
C96 N32 C91 N33 -86.0(10) . . . . ?
C96 N27 C85 O29 174.6(9) . . . . ?
C96 N27 C85 N28 -3.7(10) . . . . ?
C96 N27 C84 N26 77.8(11) . . . . ?
C85 N28 C86 N29 115.1(10) . . . . ?
C85 N28 C95 N31 -118.1(8) . . . . ?
C85 N28 C95 C96 -5.4(10) . . . . ?
C85 N27 C96 N32 111.5(9) . . . . ?
C85 N27 C96 C95 0.3(10) . . . . ?
C85 N27 C84 N26 -115.5(9) . . . . ?
C53 N6 C52 C51 3.9(18) . . . . ?
C7 C6 C5 C4 1.0(15) . . . . ?
C7 C6 C5 C8 176.6(9) . . . . ?
C52 N6 C53 C54 -1.6(17) . . . . ?
C79 N38 C101 N29 -115.3(9) . . . . ?
C79 N38 C101 C102 -3.2(10) . . . . ?
C79 N37 C80 N23 -111.7(11) . . . 7_678 ?
C79 N37 C102 N30 111.0(10) . . . . ?
C79 N37 C102 C101 1.0(10) . . . . ?
C43 C38 C39 C40 0.3(18) . . . . ?
C43 C42 C41 C44 -176.9(11) . . . . ?
C43 C42 C41 C40 2.4(18) . . . . ?
C31 N3 C27 C28 -3.4(16) . . . . ?
C31 N3 C26 C23 -54.5(13) . . . . ?
C99 N35 C94 N36 -4.6(12) . . . . ?
C99 N35 C94 O33 176.5(11) . . . . ?
C99 N35 C93 N34 84.3(13) . . . . ?
C99 N24 C81 O27 -177.3(10) . . . . ?
C99 N24 C81 N23 3.7(12) . . . . ?
C99 N24 C82 N25 -80.2(13) . . . . ?
C28 C29 C30 C31 -5.5(16) . . . . ?
C92 N33 C97 N26 117.3(9) . . . . ?
C92 N33 C97 C98 4.0(10) . . . . ?
C92 N33 C91 N32 -126.0(9) . . . . ?
C92 N34 C98 N25 -112.2(9) . . . . ?
C92 N34 C98 C97 -1.5(11) . . . . ?
C92 N34 C93 N35 115.1(11) . . . . ?
C95 N28 C86 N29 -85.1(11) . . . . ?
C95 N28 C85 O29 -172.6(9) . . . . ?
C95 N28 C85 N27 5.7(10) . . . . ?
C95 N31 C90 O31 176.7(9) . . . . ?
C95 N31 C90 N32 -1.5(10) . . . . ?
C51 C50 C47 C46 -41.3(15) . . . . ?
C51 C50 C47 C48 135.8(11) . . . . ?
C51 C50 C54 C53 0.2(16) . . . . ?
C93 N35 C94 N36 -166.4(9) . . . . ?
C93 N35 C94 O33 14.7(18) . . . . ?
C93 N35 C99 N24 -85.4(12) . . . . ?
C93 N35 C99 C100 163.4(9) . . . . ?
C93 N34 C98 N25 81.4(12) . . . . ?
C93 N34 C98 C97 -167.9(9) . . . . ?
C93 N34 C92 O32 -9.8(17) . . . . ?
C93 N34 C92 N33 170.6(9) . . . . ?
C82 N25 C98 N34 -86.9(11) . . . . ?
C82 N25 C98 C97 161.4(8) . . . . ?
C82 N25 C83 N26 -162.4(8) . . . . ?
C82 N25 C83 O28 17.2(15) . . . . ?
C82 N24 C81 O27 -10.1(16) . . . . ?
C82 N24 C81 N23 170.9(9) . . . . ?
C82 N24 C99 N35 79.4(12) . . . . ?
C82 N24 C99 C100 -168.4(9) . . . . ?
C100 N36 C94 N35 5.1(12) . . . . ?
C100 N36 C94 O33 -175.9(11) . . . . ?
C100 N23 C81 O27 176.3(10) . . . . ?
C100 N23 C81 N24 -4.7(12) . . . . ?
C49 N5 C45 C46 3.2(16) . . . . ?
C49 N5 C44 C41 -84.0(12) . . . . ?
C29 C32 C33 C34 175.7(11) . . . . ?
C29 C32 C36 C35 -174.7(12) . . . . ?
C29 C28 C27 N3 0.1(17) . . . . ?
C12 C11 C14 C15 -158.7(11) . . . . ?
C12 C11 C14 C18 19.7(17) . . . . ?
C12 C11 C10 C9 3.4(19) . . . . ?
C11 C12 C13 N1 -0.6(17) . . . . ?
C11 C14 C15 C16 176.3(11) . . . . ?
C11 C14 C18 C17 -174.7(12) . . . . ?
C42 C41 C40 C39 -4.5(19) . . . . ?
C27 N3 C31 C30 2.1(15) . . . . ?
C27 N3 C26 C23 131.1(10) . . . . ?
C27 C28 C29 C32 -174.9(10) . . . . ?
C27 C28 C29 C30 4.2(16) . . . . ?
C102 N37 C80 N23 80.7(12) . . . 7_678 ?
C102 N37 C79 O26 175.3(10) . . . . ?
C102 N37 C79 N38 -3.0(11) . . . . ?
C102 N30 C87 O30 -172.0(9) . . . . ?
C102 N30 C87 N29 2.3(11) . . . . ?
C102 N30 C88 N36 -84.2(13) . . . 7_678 ?
C47 C50 C51 C52 178.0(10) . . . . ?
C47 C50 C54 C53 -176.2(10) . . . . ?
C88 N36 C94 N35 168.8(9) 7_678 . . . ?
C88 N36 C94 O33 -12.2(18) 7_678 . . . ?
C88 N36 C100 N23 81.5(12) 7_678 . . . ?
C88 N36 C100 C99 -166.9(9) 7_678 . . . ?
C88 N30 C87 O30 -10.7(14) . . . . ?
C88 N30 C87 N29 163.7(8) . . . . ?
C88 N30 C102 N37 84.4(11) . . . . ?
C88 N30 C102 C101 -163.8(8) . . . . ?
C65 N17 C76 N12 119.7(12) . . . . ?
C65 N17 C76 C75 6.8(14) . . . . ?
C65 N17 C64 N16 -127.0(14) . . . 5_678 ?
C14 C11 C10 C9 -173.2(12) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C13 N1 C8 C5 -53.2(13) . . . . ?
C13 N1 C9 C10 -2.8(19) . . . . ?
C13 C12 C11 C14 173.8(10) . . . . ?
C13 C12 C11 C10 -2.8(17) . . . . ?
C44 N5 C45 C46 -173.0(9) . . . . ?
C44 N5 C49 C48 174.3(10) . . . . ?
C44 C41 C40 C39 174.7(11) . . . . ?
C26 N3 C31 C30 -172.2(10) . . . . ?
C26 N3 C27 C28 171.0(10) . . . . ?
C26 C23 C22 C21 -174.7(8) . . . . ?
C54 C50 C51 C52 1.7(15) . . . . ?
C54 C50 C47 C46 134.9(11) . . . . ?
C54 C50 C47 C48 -48.0(15) . . . . ?
C84 N26 C97 N33 92.4(9) . . . . ?
C84 N26 C97 C98 -154.8(8) . . . . ?
C84 N26 C83 O28 -21.2(14) . . . . ?
C84 N26 C83 N25 158.5(8) . . . . ?
C84 N27 C96 N32 -80.8(11) . . . . ?
C84 N27 C96 C95 168.1(8) . . . . ?
C84 N27 C85 O29 6.7(14) . . . . ?
C84 N27 C85 N28 -171.7(8) . . . . ?
C101 N38 C79 O26 -174.3(10) . . . . ?
C101 N38 C79 N37 4.0(11) . . . . ?
C101 N29 C87 O30 173.5(10) . . . . ?
C101 N29 C87 N30 -0.4(10) . . . . ?
C101 N29 C86 N28 83.7(11) . . . . ?
C33 C32 C29 C28 26.3(16) . . . . ?
C33 C32 C29 C30 -152.8(11) . . . . ?
C33 C32 C36 C35 0.1(19) . . . . ?
C41 C40 C39 C38 3.2(19) . . . . ?
C9 N1 C8 C5 129.0(11) . . . . ?
C9 N1 C13 C12 3.4(17) . . . . ?
C23 C24 C25 C20 -2.1(14) . . . . ?
C23 C22 C21 C20 -2.4(13) . . . . ?
C69 N21 C68 N20 -96.4(15) . . . . ?
C61 N13 C77 N16 -106.7(14) . . . . ?
C61 N13 C77 C78 4.9(13) . . . . ?
C61 N13 C60 N12 114.6(13) . . . 5_678 ?
C61 N14 C78 N15 121.8(13) . . . . ?
C61 N14 C78 C77 9.8(12) . . . . ?
C61 N14 C70 N22 -128.1(12) . . . . ?
C10 C11 C14 C15 17.9(17) . . . . ?
C10 C11 C14 C18 -163.8(13) . . . . ?
C78 N15 C62 N7 -81.8(16) . . . . ?
C78 N15 C63 N16 4.6(15) . . . . ?
C78 N15 C63 O25 -176.5(13) . . . . ?
C78 N14 C61 O21 173.5(11) . . . . ?
C78 N14 C61 N13 -7.1(13) . . . . ?
C78 N14 C70 N22 76.2(16) . . . . ?
C77 N13 C61 O21 -179.6(11) . . . . ?
C77 N13 C61 N14 1.0(13) . . . . ?
C77 N13 C60 N12 -83.5(15) . . . 5_678 ?
C77 N16 C63 N15 -11.2(15) . . . . ?
C77 N16 C63 O25 170.0(14) . . . . ?
C91 N33 C97 N26 -84.6(10) . . . . ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 O32 17.2(16) . . . . ?
C91 N33 C92 N34 -163.2(9) . . . . ?
C91 N32 C90 O31 -17.8(14) . . . . ?
C91 N32 C90 N31 160.3(8) . . . . ?
C91 N32 C96 N27 89.4(10) . . . . ?
C91 N32 C96 C95 -160.4(8) . . . . ?
C34 N4 C35 C36 -1(2) . . . . ?
C59 N11 C58 N10 -110.9(14) . . . . ?
C59 N11 C75 C76 2.8(14) . . . . ?
C59 N11 C75 N18 113.5(14) . . . . ?
C59 N12 C76 N17 -112.9(13) . . . . ?
C59 N12 C76 C75 -0.1(14) . . . . ?
C60 N13 C61 O21 -16.3(19) . . . . ?
C60 N13 C61 N14 164.3(10) . . . . ?
C60 N13 C77 N16 90.0(15) . . . . ?
C60 N13 C77 C78 -158.4(10) . . . . ?
C60 N12 C59 N11 163.3(13) 5_678 . . . ?
C60 N12 C59 O20 -14(2) 5_678 . . . ?
C60 N12 C76 N17 84.8(15) 5_678 . . . ?
C60 N12 C76 C75 -162.4(12) 5_678 . . . ?
C15 C14 C18 C17 3.7(19) . . . . ?
C71 C72 N21 C69 -13.7(12) . . . . ?
C71 C72 N21 C68 165.2(11) . . . . ?
C71 C72 N8 C55 -12.8(12) . . . . ?
C71 C72 N8 C56 -171.6(10) . . . . ?
C36 C32 C29 C28 -159.0(12) . . . . ?
C36 C32 C29 C30 21.8(16) . . . . ?
C36 C32 C33 C34 0.8(18) . . . . ?
C39 C38 C43 C42 -2.4(17) . . . . ?
C72 C71 N7 C55 -8.2(13) . . . . ?
C72 C71 N7 C62 170.5(11) . . . . ?
C72 C71 N22 C69 -5.7(12) . . . . ?
C72 C71 N22 C70 -160.1(12) . . . . ?
C72 N21 C68 N20 84.9(16) . . . . ?
C67 N20 C68 N21 114.5(15) . . . . ?
C58 N11 C59 O20 3(2) . . . . ?
C58 N11 C59 N12 -174.8(10) . . . . ?
C58 N11 C75 C76 174.7(11) . . . . ?
C58 N11 C75 N18 -74.6(16) . . . . ?
C17 N2 C16 C15 1(2) . . . . ?
C62 N15 C78 N14 86.6(16) . . . . ?
C62 N15 C78 C77 -160.7(12) . . . . ?
C62 N15 C63 N16 168.4(12) . . . . ?
C62 N15 C63 O25 -13(2) . . . . ?
C18 C14 C15 C16 -2.2(18) . . . . ?
C76 N17 C65 O24 172.8(12) . . . . ?
C76 N17 C65 N18 -8.3(14) . . . . ?
C76 N17 C64 N16 81.7(17) . . . 5_678 ?
C76 N12 C59 N11 1.8(14) . . . . ?
C76 N12 C59 O20 -175.8(11) . . . . ?
C76 C75 N18 C65 -2.0(14) . . . . ?
C76 C75 N18 C66 -165.4(11) . . . . ?
C75 N11 C59 O20 174.4(12) . . . . ?
C75 N11 C59 N12 -3.0(15) . . . . ?
C75 N11 C58 N10 77.9(14) . . . . ?
C73 C74 N10 C57 -4.2(14) . . . . ?
C73 C74 N10 C58 -164.2(12) . . . . ?
C73 C74 N19 C67 4.7(13) . . . . ?
C73 C74 N19 C66 177.0(12) . . . . ?
C73 N20 C68 N21 -76.4(18) . . . . ?
C35 N4 C34 C33 2(2) . . . . ?
C16 N2 C17 C18 0(2) . . . . ?
C74 C73 N20 C67 -0.4(13) . . . . ?
C74 C73 N20 C68 -170.5(12) . . . . ?
C74 C73 N9 C56 160.5(12) . . . . ?
C74 C73 N9 C57 5.7(14) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C65 N18 -162.9(12) . . . . ?
C64 N17 C76 N12 -86.7(16) . . . . ?
C64 N17 C76 C75 160.4(13) . . . . ?
C64 N16 C77 N13 -88.6(16) 5_678 . . . ?
C64 N16 C77 C78 160.3(11) 5_678 . . . ?
C64 N16 C63 N15 -159.7(12) 5_678 . . . ?
C64 N16 C63 O25 21(2) 5_678 . . . ?
C70 N14 C61 O21 14.1(18) . . . . ?
C70 N14 C61 N13 -166.4(11) . . . . ?
C70 N14 C78 N15 -80.8(16) . . . . ?
C70 N14 C78 C77 167.2(12) . . . . ?
C21 C20 C25 C24 2.6(14) . . . . ?
C25 C20 C21 C22 -0.4(13) . . . . ?
C25 C24 C23 C26 177.0(9) . . . . ?
C25 C24 C23 C22 -0.6(14) . . . . ?
C5 C6 C7 C2 -1.2(15) . . . . ?
C5 C4 C3 C2 0.0(16) . . . . ?
N7 C55 N8 C56 166.4(10) . . . . ?
N7 C55 N8 C72 8.0(13) . . . . ?
N7 C71 C72 N21 131.8(10) . . . . ?
N7 C71 C72 N8 12.0(12) . . . . ?
N7 C71 N22 C69 -117.6(13) . . . . ?
N7 C71 N22 C70 88.0(15) . . . . ?
N22 C69 N21 C72 10.8(13) . . . . ?
N22 C69 N21 C68 -168.1(11) . . . . ?
N22 C71 C72 N21 11.4(12) . . . . ?
N22 C71 C72 N8 -108.3(10) . . . . ?
N22 C71 N7 C55 104.9(13) . . . . ?
N22 C71 N7 C62 -76.5(16) . . . . ?
N21 C69 N22 C71 -2.9(13) . . . . ?
N21 C69 N22 C70 152.5(11) . . . . ?
N21 C72 N8 C55 -125.2(14) . . . . ?
N21 C72 N8 C56 75.9(16) . . . . ?
N8 C55 N7 C71 0.5(13) . . . . ?
N8 C55 N7 C62 -178.2(10) . . . . ?
N8 C56 N9 C57 -116.3(12) . . . . ?
N8 C56 N9 C73 90.7(15) . . . . ?
N8 C72 N21 C69 99.1(14) . . . . ?
N8 C72 N21 C68 -82.0(17) . . . . ?
N20 C67 N19 C66 -177.5(12) . . . . ?
N20 C67 N19 C74 -5.2(14) . . . . ?
N20 C73 C74 N10 -121.5(10) . . . . ?
N20 C73 C74 N19 -2.5(12) . . . . ?
N20 C73 N9 C56 -87.5(15) . . . . ?
N20 C73 N9 C57 117.7(13) . . . . ?
N9 C56 N8 C55 123.0(11) . . . . ?
N9 C56 N8 C72 -81.0(13) . . . . ?
N9 C57 N10 C58 168.9(11) . . . . ?
N9 C57 N10 C74 7.7(14) . . . . ?
N9 C73 C74 N10 -0.9(13) . . . . ?
N9 C73 C74 N19 118.1(11) . . . . ?
N9 C73 N20 C67 -113.8(13) . . . . ?
N9 C73 N20 C68 76.2(16) . . . . ?
N10 C57 N9 C56 -164.0(11) . . . . ?
N10 C57 N9 C73 -8.4(14) . . . . ?
N10 C74 N19 C67 116.8(14) . . . . ?
N10 C74 N19 C66 -71.0(17) . . . . ?
N19 C67 N20 C73 3.4(15) . . . . ?
N19 C67 N20 C68 173.5(12) . . . . ?
N19 C66 N18 C65 108.8(15) . . . . ?
N19 C66 N18 C75 -89.5(17) . . . . ?
N19 C74 N10 C57 -116.4(13) . . . . ?
N19 C74 N10 C58 83.5(16) . . . . ?
N18 C66 N19 C67 -108.6(15) . . . . ?
N18 C66 N19 C74 80.0(18) . . . . ?
C63 N16 C77 N13 123.8(14) . . . . ?
C63 N16 C77 C78 12.7(14) . . . . ?
C63 N15 C78 N14 -109.5(15) . . . . ?
C63 N15 C78 C77 3.1(14) . . . . ?
C63 N15 C62 N7 116.2(14) . . . . ?

_smtbx_masks_special_details     ?
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 -0.455 0.250 1101.2 230.9 ?
2 0.000 0.162 0.750 1101.2 230.5 ?
3 0.192 0.329 0.192 59.3 26.4 ?
4 0.192 0.671 0.692 59.3 30.0 ?
5 0.308 0.171 0.808 59.3 28.2 ?
6 0.308 0.829 0.308 59.3 24.6 ?
7 0.500 -0.403 0.750 1101.2 230.5 ?
8 0.500 0.285 0.250 1101.2 230.9 ?
9 0.692 0.171 0.692 59.3 30.0 ?
10 0.692 0.829 0.192 59.3 26.4 ?
11 0.808 0.329 0.308 59.3 24.6 ?
12 0.808 0.671 0.808 59.3 28.2 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT420_U3bcbpy3CB8_250K_B  
;
PROBLEM: D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_250K_B  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT973_U3bcbpy3CB8_250K_B  
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.66 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_260K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218697'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.330(3)
_cell_length_b                   17.1651(12)
_cell_length_c                   36.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.842(2)
_cell_angle_gamma                90
_cell_volume                     25105(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7666.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128913
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19187
_reflns_number_total             28432
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.766
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28432
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+545.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          ?
_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
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C98(H98), C102(H102), C101(H101), C96(H96), C99(H99),
 C78(H78), C100(H100), C77(H77), C73(H73), C74(H74), C71(H71), C75(H75),
 C76(H76), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C84(H84A,H84B),
 C82(H82A,H82B), C26(H26A,H26B), C88(H88A,H88B), C44(H44A,H44B), C56(H56A,H56B),
  C60(H60A,H60B), C91(H91A,H91B), C62(H62A,H62B), C66(H66A,H66B), C70(H70A,
 H70B), C64(H64A,H64B), C68(H68A,H68B), C58(H58A,H58B), C80(H80A,H80B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C25(H25), C28(H28), C24(H24), C45(H45), C52(H52), C6(H6), C46(H46),
 C4(H4), C7(H7), C49(H49), C51(H51), C21(H21), C31(H31), C43(H43), C42(H42),
 C13(H13), C12(H12), C10(H10), C27(H27), C22(H22), C9(H9), C48(H48), C53(H53),
 C39(H39), C40(H40), C30(H30), C33(H33), C54(H54), C18(H18), C36(H36), C15(H15),
  C34(H34), C35(H35), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.16973(2) 0.13985(2) 0.15747(2) 0.02549(8) Uani 1 1 d . . . . .
U2 U 0.15680(2) -0.06543(2) 0.20929(2) 0.02651(9) Uani 1 1 d . . . . .
U3 U 0.09158(2) 0.08309(2) 0.14013(2) 0.04263(12) Uani 1 1 d . . . . .
O7 O 0.14374(14) 0.0445(3) 0.1683(2) 0.0334(15) Uani 1 1 d . . . . .
O14 O 0.18748(16) -0.1823(4) 0.2594(2) 0.0360(15) Uani 1 1 d . . . . .
O8 O 0.11278(16) 0.1670(4) 0.1141(3) 0.0400(17) Uani 1 1 d . . . . .
O13 O 0.20633(16) -0.0609(4) 0.2169(2) 0.0365(15) Uani 1 1 d . . . . .
O1 O 0.16676(17) 0.0859(4) 0.1135(2) 0.0376(15) Uani 1 1 d . . . . .
O3 O 0.13935(17) -0.1274(4) 0.1609(2) 0.0401(16) Uani 1 1 d . . . . .
O10 O 0.15884(16) 0.2553(4) 0.1129(2) 0.0359(15) Uani 1 1 d . . . . .
O9 O 0.10410(18) -0.0303(4) 0.1836(3) 0.056(2) Uani 1 1 d . . . . .
O12 O 0.21759(16) 0.0629(4) 0.2170(2) 0.0363(15) Uani 1 1 d . . . . .
O15 O 0.14067(17) -0.1505(4) 0.2479(2) 0.0403(16) Uani 1 1 d . . . . .
O2 O 0.17517(17) 0.1969(4) 0.2025(2) 0.0355(15) Uani 1 1 d . . . . .
O18 O 0.04894(17) 0.1868(4) 0.0969(3) 0.056(2) Uani 1 1 d . . . . .
O6 O 0.10665(18) 0.1407(5) 0.1900(3) 0.0497(19) Uani 1 1 d . . . . .
O4 O 0.17636(18) -0.0091(4) 0.2596(2) 0.0413(16) Uani 1 1 d . . . . .
O16 O 0.22261(16) 0.1965(5) 0.1805(2) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.223060 0.197262 0.157445 0.076 Uiso 1 1 d R U . . .
H16B H 0.238500 0.166202 0.199745 0.076 Uiso 1 1 d R U . . .
O29 O 0.19929(17) 0.6524(4) 0.1046(3) 0.0406(16) Uani 1 1 d . . . . .
C19 C 0.22816(18) -0.0066(4) 0.2282(3) 0.0175(15) Uani 1 1 d . U . . .
C95 C 0.2331(2) 0.8280(5) 0.1648(3) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.227174 0.845070 0.184758 0.039 Uiso 1 1 calc R U . . .
O28 O 0.26858(18) 0.5226(4) 0.1206(2) 0.0440(17) Uani 1 1 d . . . . .
N38 N 0.3002(2) 0.5356(5) -0.0849(3) 0.0334(17) Uani 1 1 d . . . . .
N26 N 0.2930(2) 0.6208(4) 0.1739(3) 0.0333(17) Uani 1 1 d . . . . .
N5 N 0.1830(2) -0.4365(5) 0.4119(3) 0.042(2) Uani 1 1 d . . . . .
O30 O 0.3667(2) 0.7341(4) -0.0012(3) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.38618(18) -0.0894(4) 0.3655(3) 0.0334(18) Uani 1 1 d . . . . .
O5 O 0.0723(2) 0.0274(4) 0.0886(3) 0.063(2) Uani 1 1 d . . . . .
O33 O 0.3938(2) 0.7126(5) 0.1198(3) 0.057(2) Uani 1 1 d . . . . .
O31 O 0.29047(19) 0.9298(4) 0.1587(3) 0.0450(17) Uani 1 1 d . . . . .
O11 O 0.1143(2) 0.2238(4) 0.0438(3) 0.061(2) Uani 1 1 d . . . . .
N34 N 0.3640(2) 0.6600(5) 0.1907(3) 0.042(2) Uani 1 1 d . . . . .
N35 N 0.3822(2) 0.6070(5) 0.1480(3) 0.040(2) Uani 1 1 d . . . . .
O26 O 0.27540(19) 0.4548(4) -0.0625(3) 0.0472(18) Uani 1 1 d . . . . .
N1 N 0.1629(2) 0.5908(4) -0.0049(3) 0.0355(18) Uani 1 1 d . . . . .
N2 N 0.2743(4) 0.7106(8) -0.0501(5) 0.078(4) Uani 1 1 d . . . . .
N33 N 0.3311(2) 0.7298(4) 0.1998(3) 0.0329(18) Uani 1 1 d . . . . .
N20 N -0.0239(3) 0.3504(7) 0.1419(4) 0.063(3) Uani 1 1 d . . . . .
N28 N 0.20703(19) 0.7821(4) 0.1270(3) 0.0334(17) Uani 1 1 d . . . . .
N19 N -0.0044(3) 0.4657(7) 0.1751(4) 0.063(3) Uani 1 1 d . . . . .
N10 N 0.0519(2) 0.4272(7) 0.2048(4) 0.058(3) Uani 1 1 d . . . . .
N27 N 0.24969(19) 0.7016(4) 0.1649(3) 0.0324(17) Uani 1 1 d . . . . .
N11 N -0.0701(2) 0.4413(7) -0.2098(4) 0.058(3) Uani 1 1 d . . . . .
N12 N -0.0774(2) 0.3389(6) -0.1803(4) 0.061(3) Uani 1 1 d . . . . .
N17 N -0.0197(3) 0.3019(7) -0.1419(4) 0.067(3) Uani 1 1 d . . . . .
N18 N -0.0120(3) 0.4020(6) -0.1734(4) 0.059(3) Uani 1 1 d . . . . .
N31 N 0.24368(19) 0.8931(4) 0.1511(3) 0.0322(17) Uani 1 1 d . . . . .
O27 O 0.3007(2) 0.4375(5) 0.0573(3) 0.055(2) Uani 1 1 d . . . . .
O23 O -0.0597(2) 0.4565(6) 0.1127(3) 0.069(3) Uani 1 1 d . . . . .
O32 O 0.3647(2) 0.7951(4) 0.1866(3) 0.055(2) Uani 1 1 d . . . . .
O19 O 0.0813(2) 0.3535(5) 0.1866(3) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.26202(19) -0.0266(5) 0.2534(3) 0.0273(18) Uani 1 1 d . . . . .
O17 O 0.0421(2) 0.0520(5) 0.1388(4) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.027265 0.092350 0.127434 0.119 Uiso 1 1 d R U . . .
H17B H 0.029345 0.013100 0.118474 0.119 Uiso 1 1 d R U . . .
N37 N 0.3308(2) 0.4888(5) -0.0137(3) 0.0400(19) Uani 1 1 d . . . . .
N24 N 0.3450(2) 0.4956(5) 0.1227(3) 0.040(2) Uani 1 1 d . . . . .
N29 N 0.33770(19) 0.6462(5) -0.0605(3) 0.0355(18) Uani 1 1 d . . . . .
N25 N 0.3242(2) 0.5532(5) 0.1613(3) 0.0372(19) Uani 1 1 d . . . . .
N32 N 0.2870(2) 0.8124(4) 0.1856(3) 0.0344(18) Uani 1 1 d . . . . .
O20 O -0.1105(2) 0.4455(5) -0.1989(3) 0.061(2) Uani 1 1 d . . . . .
N30 N 0.3662(2) 0.6028(5) 0.0109(3) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.2267(2) -0.2583(6) 0.6148(3) 0.051(2) Uani 1 1 d . . . . .
N23 N 0.3465(2) 0.4781(5) 0.0632(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 0.3836(2) 0.5891(5) 0.0883(3) 0.045(2) Uani 1 1 d . . . . .
O22 O -0.0803(2) 0.3391(5) 0.0192(4) 0.074(3) Uani 1 1 d . . . . .
N14 N -0.0730(2) 0.2228(6) -0.0646(4) 0.065(3) Uani 1 1 d . . . . .
C97 C 0.3262(2) 0.6506(5) 0.2080(3) 0.0302(19) Uani 1 1 d . . . . .
H97 H 0.332731 0.644158 0.239239 0.036 Uiso 1 1 calc R U . . .
O24 O 0.0331(2) 0.3496(6) -0.1071(4) 0.076(3) Uani 1 1 d . . . . .
C23 C 0.3273(2) -0.0727(5) 0.2953(3) 0.032(2) Uani 1 1 d . . . . .
O21 O -0.1093(2) 0.3227(6) -0.1092(4) 0.083(3) Uani 1 1 d . . . . .
C89 C 0.2262(3) 0.9658(5) 0.1337(3) 0.037(2) Uani 1 1 d . . . . .
H89A H 0.241829 1.006469 0.140166 0.044 Uiso 1 1 calc R U . . .
H89B H 0.216869 0.978765 0.149819 0.044 Uiso 1 1 calc R U . . .
N16 N -0.0218(2) 0.2192(6) -0.0888(4) 0.061(3) Uani 1 1 d . . . . .
N15 N -0.0189(2) 0.1667(6) -0.0305(4) 0.068(3) Uani 1 1 d . . . . .
N13 N -0.0785(2) 0.2576(6) -0.1275(5) 0.071(3) Uani 1 1 d . . . . .
C3 C 0.1133(3) 0.3718(6) 0.0088(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.096087 0.337606 -0.011014 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2829(2) 0.0189(5) 0.2497(3) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.275268 0.065673 0.233545 0.038 Uiso 1 1 calc R U . . .
C86 C 0.1718(2) 0.8025(6) 0.0981(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 0.158787 0.755155 0.085743 0.044 Uiso 1 1 calc R U . . .
H86B H 0.166626 0.827524 0.117072 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4316(3) -0.1369(6) 0.4382(4) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.445484 -0.178093 0.455973 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2113(3) -0.3285(6) 0.5353(4) 0.041(2) Uani 1 1 d . . . . .
O25 O 0.0300(2) 0.1998(6) -0.0195(4) 0.077(3) Uani 1 1 d . . . . .
N4 N 0.5229(3) -0.0111(9) 0.5944(3) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.3154(2) -0.0048(6) 0.2699(3) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.329094 0.025209 0.266295 0.047 Uiso 1 1 calc R U . . .
C45 C 0.1595(3) -0.4175(7) 0.4172(4) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.137231 -0.428313 0.394033 0.058 Uiso 1 1 calc R U . . .
C81 C 0.3279(2) 0.4665(6) 0.0788(4) 0.038(2) Uani 1 1 d . . . . .
C52 C 0.2035(3) -0.2315(7) 0.5745(4) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.192632 -0.186751 0.573351 0.064 Uiso 1 1 calc R U . . .
C98 C 0.3482(2) 0.6028(5) 0.2007(3) 0.034(2) Uani 1 1 d . . . . .
H98 H 0.364485 0.571879 0.227964 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1364(3) 0.2694(6) 0.0698(4) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.1655(2) -0.1957(5) 0.2652(3) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.1641(2) 0.4746(6) 0.0687(3) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.180954 0.509009 0.089285 0.044 Uiso 1 1 calc R U . . .
C83 C 0.2933(3) 0.5613(6) 0.1492(3) 0.036(2) Uani 1 1 d . . . . .
C93 C 0.3913(3) 0.6430(6) 0.1898(4) 0.042(2) Uani 1 1 d . . . . .
H93A H 0.406497 0.608818 0.215398 0.051 Uiso 1 1 calc R U . . .
H93B H 0.403005 0.691114 0.194320 0.051 Uiso 1 1 calc R U . . .
C90 C 0.2755(2) 0.8834(5) 0.1644(3) 0.034(2) Uani 1 1 d . . . . .
C79 C 0.2994(3) 0.4892(5) -0.0543(3) 0.035(2) Uani 1 1 d . . . . .
C94 C 0.3873(3) 0.6442(6) 0.1190(4) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.1687(3) -0.3818(7) 0.4573(4) 0.049(3) Uani 1 1 d . . . . .
H46 H 0.152503 -0.366696 0.460555 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1137(3) 0.4449(6) -0.0071(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.097137 0.459291 -0.037364 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1380(2) 0.3482(6) 0.0539(3) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.1628(2) 0.3993(5) 0.0827(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.179404 0.383800 0.112727 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2150(3) -0.4245(6) 0.4453(4) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.230707 -0.438756 0.440822 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3569(2) 0.6690(6) -0.0163(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.1672(2) -0.2681(6) 0.2912(3) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.1934(3) -0.2626(6) 0.5333(4) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.175775 -0.241620 0.505416 0.058 Uiso 1 1 calc R U . . .
C102 C 0.3540(3) 0.5305(6) -0.0163(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.372246 0.497090 -0.009505 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1390(3) 0.5787(5) 0.0066(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.116723 0.590374 -0.020418 0.048 Uiso 1 1 calc R U . . .
H8B H 0.144329 0.615362 0.030505 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2048(3) 0.6270(6) -0.0277(4) 0.041(2) Uani 1 1 d . . . . .
C101 C 0.3332(3) 0.5618(6) -0.0662(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.340912 0.540729 -0.083455 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2741(2) -0.0954(5) 0.2788(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.260251 -0.126610 0.281484 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3900(2) -0.0180(6) 0.3839(4) 0.041(2) Uani 1 1 d . . . . .
H31 H 0.375910 0.022471 0.365491 0.049 Uiso 1 1 calc R U . . .
C84 C 0.2675(2) 0.6288(5) 0.1811(4) 0.036(2) Uani 1 1 d . . . . .
H84A H 0.251800 0.586308 0.165542 0.043 Uiso 1 1 calc R U . . .
H84B H 0.277960 0.623944 0.213773 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4366(2) -0.0638(6) 0.4575(3) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.4660(2) -0.0472(7) 0.5057(3) 0.042(2) Uani 1 1 d . . . . .
C96 C 0.2634(2) 0.7733(5) 0.1907(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.272344 0.766814 0.223016 0.038 Uiso 1 1 calc R U . . .
C99 C 0.3775(3) 0.5247(6) 0.1403(4) 0.039(2) Uani 1 1 d . . . . .
H99 H 0.394971 0.495520 0.167554 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1928(3) -0.3197(6) 0.3088(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.209083 -0.311641 0.304600 0.053 Uiso 1 1 calc R U . . .
C82 C 0.3347(3) 0.4830(6) 0.1516(4) 0.043(3) Uani 1 1 d . . . . .
H82A H 0.353035 0.460310 0.180448 0.052 Uiso 1 1 calc R U . . .
H82B H 0.316575 0.445874 0.136764 0.052 Uiso 1 1 calc R U . . .
C85 C 0.2174(2) 0.7066(5) 0.1294(3) 0.031(2) Uani 1 1 d . . . . .
C59 C -0.0878(3) 0.4130(7) -0.1971(4) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.2019(3) -0.3681(6) 0.4928(4) 0.045(3) Uani 1 1 d . . . . .
C41 C 0.1694(3) -0.3969(6) 0.3375(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.2291(3) 0.6525(6) -0.0363(4) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.3624(2) -0.1014(6) 0.3156(3) 0.043(3) Uani 1 1 d . . . . .
H26A H 0.361508 -0.156481 0.309061 0.052 Uiso 1 1 calc R U . . .
H26B H 0.370416 -0.074267 0.300559 0.052 Uiso 1 1 calc R U . . .
C42 C 0.1942(3) -0.3835(6) 0.3326(4) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.211987 -0.417937 0.345478 0.061 Uiso 1 1 calc R U . . .
C88 C 0.3935(3) 0.6052(8) 0.0594(4) 0.047(3) Uani 1 1 d . . . . .
H88A H 0.410099 0.567338 0.065728 0.057 Uiso 1 1 calc R U . . .
H88B H 0.403687 0.656335 0.066902 0.057 Uiso 1 1 calc R U . . .
C78 C -0.0536(3) 0.1655(7) -0.0677(5) 0.066(4) Uani 1 1 d . . . . .
H78 H -0.062986 0.113174 -0.072723 0.079 Uiso 1 1 calc R U . . .
C92 C 0.3544(3) 0.7341(6) 0.1920(4) 0.040(2) Uani 1 1 d . . . . .
C44 C 0.1720(3) -0.4665(6) 0.3660(4) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.150560 -0.491931 0.350530 0.058 Uiso 1 1 calc R U . . .
H44B H 0.187849 -0.504048 0.369916 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1946(3) 0.5733(6) 0.0242(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.202591 0.549344 0.052085 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2162(3) 0.5907(6) 0.0133(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.238534 0.577807 0.033839 0.055 Uiso 1 1 calc R U . . .
C55 C 0.0209(3) 0.1862(6) 0.0853(4) 0.051(3) Uani 1 1 d . . . . .
C10 C 0.1713(3) 0.6410(8) -0.0583(4) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.162613 0.663022 -0.086798 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4059(3) -0.1483(6) 0.3924(4) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.402093 -0.197888 0.379828 0.054 Uiso 1 1 calc R U . . .
C56 C 0.0344(3) 0.2324(7) 0.1592(5) 0.061(4) Uani 1 1 d . . . . .
H56A H 0.056831 0.223487 0.169126 0.073 Uiso 1 1 calc R U . . .
H56B H 0.030520 0.197380 0.176530 0.073 Uiso 1 1 calc R U . . .
C69 C -0.0623(3) 0.2816(8) 0.0354(6) 0.062(4) Uani 1 1 d . . . . .
C100 C 0.3786(3) 0.5104(7) 0.0981(4) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.396681 0.475260 0.106043 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3068(2) -0.1173(5) 0.3002(3) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.315014 -0.162310 0.318026 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1505(3) 0.6221(8) -0.0464(5) 0.061(4) Uani 1 1 d . . . . .
H9 H 0.127799 0.631103 -0.067299 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2253(3) -0.3918(7) 0.4860(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.247868 -0.385144 0.509342 0.060 Uiso 1 1 calc R U . . .
C77 C -0.0553(3) 0.1939(7) -0.1095(5) 0.068(4) Uani 1 1 d . . . . .
H77 H -0.062411 0.152621 -0.132329 0.082 Uiso 1 1 calc R U . . .
C53 C 0.2441(3) -0.3209(8) 0.6167(4) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.261377 -0.339922 0.645422 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1426(3) -0.2806(7) 0.2959(4) 0.050(3) Uani 1 1 d . . . . .
H39 H 0.125354 -0.244956 0.284161 0.060 Uiso 1 1 calc R U . . .
C57 C 0.0579(3) 0.3641(7) 0.1868(4) 0.054(3) Uani 1 1 d . . . . .
C61 C -0.0892(3) 0.2734(7) -0.1018(5) 0.057(3) Uani 1 1 d . . . . .
C63 C 0.0000(3) 0.1947(8) -0.0441(5) 0.065(4) Uani 1 1 d . . . . .
C73 C 0.0100(3) 0.3339(8) 0.1811(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 0.010696 0.295876 0.201706 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1435(3) -0.3463(7) 0.3182(4) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.126221 -0.356367 0.320104 0.063 Uiso 1 1 calc R U . . .
C65 C 0.0042(3) 0.3513(9) -0.1377(5) 0.066(4) Uani 1 1 d . . . . .
C74 C 0.0235(3) 0.4129(9) 0.2048(5) 0.064(4) Uani 1 1 d . . . . .
H74 H 0.029848 0.412047 0.236133 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4147(3) -0.0056(6) 0.4295(4) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.416813 0.043313 0.441981 0.057 Uiso 1 1 calc R U . . .
C60 C -0.0963(3) 0.2834(7) -0.1737(6) 0.077(5) Uani 1 1 d . . . . .
H60A H -0.116798 0.307718 -0.182810 0.093 Uiso 1 1 calc R U . . .
H60B H -0.101977 0.238656 -0.193462 0.093 Uiso 1 1 calc R U . . .
C33 C 0.4948(3) -0.0933(6) 0.5269(4) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.495559 -0.136224 0.511979 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2373(3) -0.3569(7) 0.5787(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.249718 -0.399569 0.581351 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2605(4) 0.6249(8) -0.0115(6) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.267396 0.586056 0.010379 0.086 Uiso 1 1 calc R U . . .
C71 C -0.0360(3) 0.1659(7) 0.0431(5) 0.061(4) Uani 1 1 d . . . . .
H71 H -0.047474 0.115898 0.036042 0.073 Uiso 1 1 calc R U . . .
C91 C 0.3222(2) 0.7956(6) 0.2150(4) 0.039(2) Uani 1 1 d . . . . .
H91A H 0.334114 0.841209 0.216357 0.047 Uiso 1 1 calc R U . . .
H91B H 0.329105 0.785499 0.245922 0.047 Uiso 1 1 calc R U . . .
C36 C 0.4667(3) 0.0158(9) 0.5296(4) 0.063(4) Uani 1 1 d . . . . .
H36 H 0.448404 0.048463 0.516821 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2193(4) 0.7103(8) -0.0701(4) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.197718 0.729521 -0.088712 0.078 Uiso 1 1 calc R U . . .
C75 C -0.0471(3) 0.3846(9) -0.2069(5) 0.068(4) Uani 1 1 d . . . . .
H75 H -0.052775 0.372495 -0.237201 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5222(3) -0.0726(9) 0.5713(5) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.541145 -0.103458 0.585449 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4960(3) 0.0290(9) 0.5742(5) 0.071(4) Uani 1 1 d . . . . .
H35 H 0.495913 0.070724 0.590455 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2436(4) 0.7369(9) -0.0740(5) 0.071(4) Uani 1 1 d . . . . .
H16 H 0.237664 0.776343 -0.095217 0.086 Uiso 1 1 calc R U . . .
C62 C -0.0043(3) 0.1228(8) 0.0122(6) 0.079(5) Uani 1 1 d . . . . .
H62A H -0.015387 0.072646 0.004402 0.095 Uiso 1 1 calc R U . . .
H62B H 0.018830 0.112936 0.025749 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2828(4) 0.6562(9) -0.0193(7) 0.087(5) Uani 1 1 d . . . . .
H17 H 0.304405 0.637313 -0.001869 0.105 Uiso 1 1 calc R U . . .
C67 C -0.0320(3) 0.4257(10) 0.1404(5) 0.064(4) Uani 1 1 d . . . . .
C76 C -0.0520(3) 0.3131(8) -0.1852(5) 0.069(4) Uani 1 1 d . . . . .
H76 H -0.059204 0.267015 -0.204980 0.083 Uiso 1 1 calc R U . . .
C72 C -0.0231(3) 0.1928(7) 0.0896(6) 0.066(4) Uani 1 1 d . . . . .
H72 H -0.024631 0.151798 0.107031 0.079 Uiso 1 1 calc R U . . .
C66 C -0.0045(4) 0.5483(10) 0.1851(6) 0.080(5) Uani 1 1 d . . . . .
H66A H -0.027339 0.565446 0.168456 0.096 Uiso 1 1 calc R U . . .
H66B H 0.005948 0.553853 0.217678 0.096 Uiso 1 1 calc R U . . .
C70 C -0.0836(3) 0.2157(9) -0.0360(6) 0.082(5) Uani 1 1 d . . . . .
H70A H -0.101018 0.253603 -0.046021 0.099 Uiso 1 1 calc R U . . .
H70B H -0.093222 0.164361 -0.040631 0.099 Uiso 1 1 calc R U . . .
C64 C -0.0094(3) 0.2274(9) -0.1160(6) 0.084(5) Uani 1 1 d . . . . .
H64A H -0.017511 0.184346 -0.137472 0.101 Uiso 1 1 calc R U . . .
H64B H 0.014646 0.224695 -0.095648 0.101 Uiso 1 1 calc R U . . .
C5 C 0.1394(3) 0.4967(5) 0.0228(4) 0.037(2) Uani 1 1 d . . . . .
N22 N -0.0584(2) 0.2263(6) 0.0118(4) 0.063(3) Uani 1 1 d . . . . .
N21 N -0.0444(3) 0.2577(7) 0.0808(5) 0.073(4) Uani 1 1 d . . . . .
N8 N 0.0114(2) 0.2136(6) 0.1109(4) 0.058(3) Uani 1 1 d . . . . .
N7 N -0.0060(2) 0.1580(6) 0.0453(4) 0.055(3) Uani 1 1 d . . . . .
N9 N 0.0318(2) 0.3118(6) 0.1699(4) 0.059(3) Uani 1 1 d . . . . .
C68 C -0.0470(3) 0.2937(9) 0.1140(6) 0.078(5) Uani 1 1 d . . . . .
H68A H -0.068880 0.316848 0.097732 0.093 Uiso 1 1 calc R U . . .
H68B H -0.045581 0.253168 0.133695 0.093 Uiso 1 1 calc R U . . .
C58 C 0.0767(3) 0.4838(9) 0.2321(4) 0.064(4) Uani 1 1 d . . . . .
H58A H 0.097735 0.464339 0.240285 0.076 Uiso 1 1 calc R U . . .
H58B H 0.079014 0.490908 0.260373 0.076 Uiso 1 1 calc R U . . .
C80 C 0.3395(3) 0.4386(5) 0.0238(4) 0.043(2) Uani 1 1 d . . . . .
H80A H 0.321342 0.402507 0.012955 0.051 Uiso 1 1 calc R U . . .
H80B H 0.358810 0.408158 0.032988 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7210(5) . ?
U1 O7 2.271(6) . ?
U1 O8 2.345(6) . ?
U1 O1 1.774(7) . ?
U1 O10 2.406(6) . ?
U1 O12 2.445(6) . ?
U1 O2 1.782(6) . ?
U1 O16 2.461(6) . ?
U2 U3 3.7008(5) . ?
U2 O7 2.244(6) . ?
U2 O14 2.520(6) . ?
U2 O13 2.339(6) . ?
U2 O3 1.771(7) . ?
U2 O9 2.303(7) . ?
U2 O15 2.474(6) . ?
U2 O4 1.755(7) . ?
U2 C37 2.872(9) . ?
U3 O7 2.272(6) . ?
U3 O8 2.305(6) . ?
U3 O9 2.342(7) . ?
U3 O18 2.490(7) . ?
U3 O6 1.785(8) . ?
U3 O5 1.783(9) . ?
U3 O17 2.520(9) . ?
O14 C37 1.265(11) . ?
O13 C19 1.305(10) . ?
O10 C1 1.289(12) . ?
O12 C19 1.269(10) . ?
O15 C37 1.272(11) . ?
O18 C55 1.207(13) . ?
O16 H16A 0.8527 . ?
O16 H16B 0.8524 . ?
O29 C85 1.235(11) . ?
C19 C20 1.410(10) . ?
C95 H95 0.9800 . ?
C95 N28 1.437(11) . ?
C95 N31 1.448(11) . ?
C95 C96 1.538(13) . ?
O28 C83 1.231(12) . ?
N38 C89 1.443(12) 7_565 ?
N38 C79 1.385(12) . ?
N38 C101 1.442(13) . ?
N26 C97 1.449(12) . ?
N26 C83 1.361(12) . ?
N26 C84 1.464(12) . ?
N5 C45 1.350(13) . ?
N5 C49 1.330(15) . ?
N5 C44 1.494(13) . ?
O30 C87 1.211(12) . ?
N3 C31 1.353(12) . ?
N3 C26 1.468(12) . ?
N3 C27 1.339(13) . ?
O33 C94 1.215(12) . ?
O31 C90 1.196(11) . ?
O11 C1 1.217(13) . ?
N34 C98 1.438(11) . ?
N34 C93 1.423(12) . ?
N34 C92 1.372(13) . ?
N35 C93 1.436(13) . ?
N35 C94 1.380(13) . ?
N35 C99 1.432(13) . ?
O26 C79 1.210(12) . ?
N1 C8 1.508(12) . ?
N1 C13 1.315(13) . ?
N1 C9 1.350(14) . ?
N2 C16 1.32(2) . ?
N2 C17 1.32(2) . ?
N33 C97 1.444(11) . ?
N33 C92 1.362(13) . ?
N33 C91 1.445(12) . ?
N20 C73 1.451(16) . ?
N20 C67 1.347(18) . ?
N20 C68 1.382(18) . ?
N28 C86 1.461(11) . ?
N28 C85 1.381(12) . ?
N19 C74 1.463(16) . ?
N19 C67 1.373(17) . ?
N19 C66 1.464(18) . ?
N10 C57 1.391(16) . ?
N10 C74 1.449(14) . ?
N10 C58 1.415(17) . ?
N27 C84 1.443(12) . ?
N27 C96 1.447(12) . ?
N27 C85 1.340(12) . ?
N11 C59 1.318(16) . ?
N11 C75 1.466(15) . ?
N11 C58 1.446(17) 5_565 ?
N12 C59 1.371(16) . ?
N12 C60 1.464(17) . ?
N12 C76 1.461(16) . ?
N17 C65 1.406(18) . ?
N17 C76 1.445(17) . ?
N17 C64 1.485(18) . ?
N18 C65 1.355(17) . ?
N18 C75 1.453(16) . ?
N18 C66 1.423(19) 5_565 ?
N31 C89 1.438(12) . ?
N31 C90 1.378(12) . ?
O27 C81 1.204(12) . ?
O23 C67 1.246(15) . ?
O32 C92 1.234(12) . ?
O19 C57 1.195(14) . ?
C20 C25 1.381(12) . ?
C20 C21 1.394(12) . ?
O17 H17A 0.9140 . ?
O17 H17B 0.9133 . ?
N37 C79 1.371(13) . ?
N37 C102 1.419(13) . ?
N37 C80 1.442(12) . ?
N24 C81 1.372(13) . ?
N24 C99 1.442(13) . ?
N24 C82 1.438(13) . ?
N29 C86 1.445(13) 7_565 ?
N29 C87 1.342(13) . ?
N29 C101 1.461(12) . ?
N25 C98 1.470(12) . ?
N25 C83 1.348(13) . ?
N25 C82 1.441(12) . ?
N32 C90 1.371(12) . ?
N32 C96 1.471(12) . ?
N32 C91 1.445(13) . ?
O20 C59 1.237(14) . ?
N30 C87 1.391(14) . ?
N30 C102 1.472(12) . ?
N30 C88 1.444(13) . ?
N6 C52 1.292(15) . ?
N6 C53 1.358(15) . ?
N23 C81 1.370(13) . ?
N23 C100 1.438(14) . ?
N23 C80 1.423(13) . ?
N36 C94 1.388(13) . ?
N36 C88 1.435(13) . ?
N36 C100 1.457(14) . ?
O22 C69 1.225(15) . ?
N14 C78 1.437(15) . ?
N14 C61 1.387(17) . ?
N14 C70 1.43(2) . ?
C97 H97 0.9800 . ?
C97 C98 1.525(13) . ?
O24 C65 1.187(15) . ?
C23 C24 1.382(14) . ?
C23 C26 1.531(13) . ?
C23 C22 1.379(14) . ?
O21 C61 1.219(14) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N16 C77 1.440(16) . ?
N16 C63 1.370(17) . ?
N16 C64 1.457(19) . ?
N15 C78 1.431(15) . ?
N15 C63 1.395(18) . ?
N15 C62 1.464(18) . ?
N13 C77 1.441(16) . ?
N13 C61 1.353(18) . ?
N13 C60 1.416(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(14) . ?
C3 C2 1.395(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(13) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.386(15) . ?
C28 C27 1.377(15) . ?
C50 C51 1.419(15) . ?
C50 C47 1.481(15) . ?
C50 C54 1.399(15) . ?
O25 C63 1.211(14) . ?
N4 C34 1.337(19) . ?
N4 C35 1.287(18) . ?
C24 H24 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.378(16) . ?
C52 H52 0.9300 . ?
C52 C51 1.366(16) . ?
C98 H98 0.9800 . ?
C1 C2 1.492(14) . ?
C37 C38 1.532(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(13) . ?
C6 C5 1.408(14) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.387(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(15) . ?
C2 C7 1.362(13) . ?
C7 H7 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.360(16) . ?
C38 C43 1.367(14) . ?
C38 C39 1.364(14) . ?
C51 H51 0.9300 . ?
C102 H102 0.9800 . ?
C102 C101 1.547(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.521(12) . ?
C11 C14 1.499(15) . ?
C11 C12 1.380(15) . ?
C11 C10 1.373(16) . ?
C101 H101 0.9800 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(13) . ?
C31 H31 0.9300 . ?
C31 C30 1.366(14) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C29 C32 1.491(14) . ?
C29 C30 1.379(14) . ?
C32 C33 1.406(14) . ?
C32 C36 1.375(17) . ?
C96 H96 0.9800 . ?
C99 H99 0.9800 . ?
C99 C100 1.586(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.369(14) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C47 C48 1.402(15) . ?
C41 C42 1.385(16) . ?
C41 C44 1.534(13) . ?
C41 C40 1.359(16) . ?
C14 C18 1.353(18) . ?
C14 C15 1.418(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C42 H42 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C78 H78 0.9800 . ?
C78 C77 1.55(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.395(15) . ?
C12 H12 0.9300 . ?
C55 N8 1.361(17) . ?
C55 N7 1.348(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(16) . ?
C27 H27 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.443(17) . ?
C56 N9 1.445(16) . ?
C69 N22 1.368(17) . ?
C69 N21 1.384(19) . ?
C100 H100 0.9800 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C48 H48 0.9300 . ?
C77 H77 0.9800 . ?
C53 H53 0.9300 . ?
C53 C54 1.356(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(15) . ?
C57 N9 1.396(16) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C73 N9 1.425(15) . ?
C40 H40 0.9300 . ?
C74 H74 0.9800 . ?
C30 H30 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.399(17) . ?
C54 H54 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.416(18) . ?
C71 H71 0.9800 . ?
C71 C72 1.47(2) . ?
C71 N22 1.451(15) . ?
C71 N7 1.465(14) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.409(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(18) . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N7 1.396(19) . ?
C17 H17 0.9300 . ?
C76 H76 0.9800 . ?
C72 H72 0.9800 . ?
C72 N21 1.442(16) . ?
C72 N8 1.459(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 N22 1.419(19) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
N21 C68 1.43(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?

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 35.01(14) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O10 142.0(2) . . ?
O7 U1 O12 79.7(2) . . ?
O7 U1 O16 147.4(2) . . ?
O8 U1 U3 36.49(16) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 141.9(2) . . ?
O1 U1 U3 101.6(2) . . ?
O1 U1 O7 91.8(3) . . ?
O1 U1 O8 95.2(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O12 91.2(3) . . ?
O1 U1 O2 176.2(3) . . ?
O1 U1 O16 90.2(3) . . ?
O10 U1 U3 108.12(16) . . ?
O10 U1 O12 138.3(2) . . ?
O10 U1 O16 70.6(2) . . ?
O12 U1 U3 112.89(15) . . ?
O12 U1 O16 67.7(2) . . ?
O2 U1 U3 82.2(2) . . ?
O2 U1 O7 91.4(3) . . ?
O2 U1 O8 87.7(3) . . ?
O2 U1 O10 90.8(3) . . ?
O2 U1 O12 87.5(3) . . ?
O2 U1 O16 86.1(3) . . ?
O16 U1 U3 168.2(2) . . ?
O7 U2 U3 35.20(15) . . ?
O7 U2 O14 163.2(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O9 72.7(2) . . ?
O7 U2 O15 143.8(2) . . ?
O7 U2 C37 169.6(2) . . ?
O14 U2 U3 161.53(14) . . ?
O14 U2 C37 26.1(2) . . ?
O13 U2 U3 120.40(16) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.1(2) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.2(3) . . ?
O3 U2 O14 87.9(3) . . ?
O3 U2 O13 89.9(3) . . ?
O3 U2 O9 89.4(3) . . ?
O3 U2 O15 94.1(3) . . ?
O3 U2 C37 90.5(3) . . ?
O9 U2 U3 37.54(17) . . ?
O9 U2 O14 124.0(2) . . ?
O9 U2 O13 157.9(2) . . ?
O9 U2 O15 72.2(2) . . ?
O9 U2 C37 98.1(3) . . ?
O15 U2 U3 109.39(16) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.2(2) . . ?
O4 U2 U3 92.4(2) . . ?
O4 U2 O7 89.2(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O13 88.0(3) . . ?
O4 U2 O3 175.9(3) . . ?
O4 U2 O9 93.9(3) . . ?
O4 U2 O15 84.6(3) . . ?
O4 U2 C37 86.6(3) . . ?
C37 U2 U3 135.49(18) . . ?
U2 U3 U1 69.392(10) . . ?
O7 U3 U1 35.00(14) . . ?
O7 U3 U2 34.72(15) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O9 71.5(2) . . ?
O7 U3 O18 145.0(2) . . ?
O7 U3 O17 144.1(2) . . ?
O8 U3 U1 37.23(15) . . ?
O8 U3 U2 105.57(15) . . ?
O8 U3 O9 142.4(2) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O17 145.0(2) . . ?
O9 U3 U1 105.88(16) . . ?
O9 U3 U2 36.81(16) . . ?
O9 U3 O18 143.2(2) . . ?
O9 U3 O17 72.6(2) . . ?
O18 U3 U1 110.09(16) . . ?
O18 U3 U2 177.3(2) . . ?
O18 U3 O17 70.8(2) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.6(2) . . ?
O6 U3 O7 91.8(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O17 87.2(4) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.6(2) . . ?
O5 U3 O7 94.0(3) . . ?
O5 U3 O8 90.0(3) . . ?
O5 U3 O9 91.1(3) . . ?
O5 U3 O18 90.1(3) . . ?
O5 U3 O6 174.1(4) . . ?
O5 U3 O17 87.5(4) . . ?
O17 U3 U1 172.4(3) . . ?
O17 U3 U2 109.39(18) . . ?
U1 O7 U3 110.0(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.1(2) . . ?
C37 O14 U2 92.7(5) . . ?
U3 O8 U1 106.3(2) . . ?
C19 O13 U2 134.3(5) . . ?
C1 O10 U1 130.6(6) . . ?
U2 O9 U3 105.7(3) . . ?
C19 O12 U1 142.4(6) . . ?
C37 O15 U2 94.7(5) . . ?
C55 O18 U3 126.9(7) . . ?
U1 O16 H16A 109.4 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.4 . . ?
O13 C19 C20 119.5(7) . . ?
O12 C19 O13 117.2(7) . . ?
O12 C19 C20 123.3(7) . . ?
N28 C95 H95 111.1 . . ?
N28 C95 N31 114.1(8) . . ?
N28 C95 C96 104.6(7) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 104.3(8) . . ?
C96 C95 H95 111.1 . . ?
C89 N38 C101 122.3(8) 7_565 . ?
C79 N38 C89 121.8(8) . 7_565 ?
C79 N38 C101 112.5(8) . . ?
C97 N26 C84 119.8(8) . . ?
C83 N26 C97 111.6(8) . . ?
C83 N26 C84 122.8(8) . . ?
C45 N5 C44 118.1(10) . . ?
C49 N5 C45 121.2(10) . . ?
C49 N5 C44 120.6(9) . . ?
C31 N3 C26 120.3(8) . . ?
C27 N3 C31 120.0(9) . . ?
C27 N3 C26 119.5(8) . . ?
C93 N34 C98 123.5(9) . . ?
C92 N34 C98 111.4(8) . . ?
C92 N34 C93 123.7(8) . . ?
C94 N35 C93 121.4(9) . . ?
C94 N35 C99 113.1(8) . . ?
C99 N35 C93 122.7(9) . . ?
C13 N1 C8 121.9(8) . . ?
C13 N1 C9 121.1(9) . . ?
C9 N1 C8 116.9(9) . . ?
C17 N2 C16 117.2(12) . . ?
C97 N33 C91 121.7(8) . . ?
C92 N33 C97 111.7(8) . . ?
C92 N33 C91 122.7(8) . . ?
C67 N20 C73 112.1(12) . . ?
C67 N20 C68 123.0(12) . . ?
C68 N20 C73 124.0(12) . . ?
C95 N28 C86 125.1(8) . . ?
C85 N28 C95 111.1(8) . . ?
C85 N28 C86 121.4(8) . . ?
C74 N19 C66 124.1(12) . . ?
C67 N19 C74 111.2(12) . . ?
C67 N19 C66 124.0(12) . . ?
C57 N10 C74 111.2(11) . . ?
C57 N10 C58 120.9(10) . . ?
C58 N10 C74 125.0(12) . . ?
C84 N27 C96 122.3(8) . . ?
C85 N27 C84 123.2(8) . . ?
C85 N27 C96 113.5(7) . . ?
C59 N11 C75 113.4(12) . . ?
C59 N11 C58 123.1(11) . 5_565 ?
C58 N11 C75 122.6(12) 5_565 . ?
C59 N12 C60 124.4(11) . . ?
C59 N12 C76 110.7(12) . . ?
C76 N12 C60 121.7(11) . . ?
C65 N17 C76 111.7(12) . . ?
C65 N17 C64 119.9(11) . . ?
C76 N17 C64 122.9(12) . . ?
C65 N18 C75 113.8(12) . . ?
C65 N18 C66 123.0(12) . 5_565 ?
C66 N18 C75 120.5(12) 5_565 . ?
C89 N31 C95 124.5(8) . . ?
C90 N31 C95 112.1(8) . . ?
C90 N31 C89 122.4(8) . . ?
C25 C20 C19 119.6(8) . . ?
C25 C20 C21 119.2(8) . . ?
C21 C20 C19 121.0(8) . . ?
U3 O17 H17A 112.2 . . ?
U3 O17 H17B 112.1 . . ?
H17A O17 H17B 101.7 . . ?
C79 N37 C102 113.0(8) . . ?
C79 N37 C80 121.3(9) . . ?
C102 N37 C80 124.7(9) . . ?
C81 N24 C99 113.4(8) . . ?
C81 N24 C82 122.9(9) . . ?
C82 N24 C99 122.4(9) . . ?
C86 N29 C101 122.2(8) 7_565 . ?
C87 N29 C86 123.0(9) . 7_565 ?
C87 N29 C101 113.5(8) . . ?
C83 N25 C98 111.8(8) . . ?
C83 N25 C82 122.0(8) . . ?
C82 N25 C98 120.9(9) . . ?
C90 N32 C96 112.0(8) . . ?
C90 N32 C91 120.7(8) . . ?
C91 N32 C96 122.7(8) . . ?
C87 N30 C102 112.6(8) . . ?
C87 N30 C88 120.8(9) . . ?
C88 N30 C102 123.5(9) . . ?
C52 N6 C53 117.2(10) . . ?
C81 N23 C100 112.2(8) . . ?
C81 N23 C80 121.9(9) . . ?
C80 N23 C100 122.7(9) . . ?
C94 N36 C88 121.2(9) . . ?
C94 N36 C100 113.3(8) . . ?
C88 N36 C100 123.0(9) . . ?
C61 N14 C78 112.4(13) . . ?
C61 N14 C70 120.3(11) . . ?
C70 N14 C78 124.4(12) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 104.2(7) . . ?
N33 C97 N26 114.0(8) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.8(7) . . ?
C98 C97 H97 111.4 . . ?
C24 C23 C26 120.4(9) . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 C26 119.7(9) . . ?
N38 C89 H89A 108.9 7_565 . ?
N38 C89 H89B 108.9 7_565 . ?
N31 C89 N38 113.3(8) . 7_565 ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C77 N16 C64 121.2(12) . . ?
C63 N16 C77 112.5(12) . . ?
C63 N16 C64 117.8(11) . . ?
C78 N15 C62 123.0(12) . . ?
C63 N15 C78 112.1(12) . . ?
C63 N15 C62 122.6(10) . . ?
C61 N13 C77 112.9(13) . . ?
C61 N13 C60 121.6(11) . . ?
C60 N13 C77 122.6(14) . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.7(10) . . ?
C2 C3 H3 119.2 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.4(8) 7_565 . ?
N29 C86 H86A 108.9 7_565 . ?
N29 C86 H86B 108.9 7_565 . ?
H86A C86 H86B 107.7 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(10) . . ?
C51 C50 C47 121.0(10) . . ?
C54 C50 C51 118.2(10) . . ?
C54 C50 C47 120.7(10) . . ?
C35 N4 C34 116.2(11) . . ?
C23 C24 C25 120.1(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N5 C45 H45 120.4 . . ?
N5 C45 C46 119.3(11) . . ?
C46 C45 H45 120.4 . . ?
O27 C81 N24 125.6(10) . . ?
O27 C81 N23 125.8(10) . . ?
N23 C81 N24 108.5(8) . . ?
N6 C52 H52 116.9 . . ?
N6 C52 C51 126.2(12) . . ?
C51 C52 H52 116.9 . . ?
N34 C98 N25 114.0(8) . . ?
N34 C98 C97 104.2(8) . . ?
N34 C98 H98 111.7 . . ?
N25 C98 C97 102.8(7) . . ?
N25 C98 H98 111.7 . . ?
C97 C98 H98 111.7 . . ?
O10 C1 C2 115.3(9) . . ?
O11 C1 O10 123.3(10) . . ?
O11 C1 C2 121.3(10) . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.3(8) . . ?
O14 C37 C38 121.3(8) . . ?
O15 C37 U2 59.1(5) . . ?
O15 C37 C38 118.3(8) . . ?
C38 C37 U2 174.8(7) . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.4(9) . . ?
C5 C6 H6 120.8 . . ?
O28 C83 N26 124.0(10) . . ?
O28 C83 N25 126.9(10) . . ?
N25 C83 N26 109.1(8) . . ?
N34 C93 N35 114.4(9) . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
O31 C90 N31 125.5(9) . . ?
O31 C90 N32 126.2(9) . . ?
N32 C90 N31 108.3(8) . . ?
O26 C79 N38 126.1(9) . . ?
O26 C79 N37 126.8(9) . . ?
N37 C79 N38 107.2(8) . . ?
O33 C94 N35 126.8(10) . . ?
O33 C94 N36 125.7(10) . . ?
N35 C94 N36 107.5(9) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(10) . . ?
C47 C46 H46 119.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C2 C1 119.9(9) . . ?
C7 C2 C3 118.5(9) . . ?
C7 C2 C1 121.6(9) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 C6 122.3(9) . . ?
C2 C7 H7 118.8 . . ?
N5 C49 H49 119.3 . . ?
N5 C49 C48 121.4(10) . . ?
C48 C49 H49 119.3 . . ?
O30 C87 N29 128.1(11) . . ?
O30 C87 N30 124.0(11) . . ?
N29 C87 N30 107.8(9) . . ?
C43 C38 C37 120.1(9) . . ?
C43 C38 C39 120.8(9) . . ?
C39 C38 C37 119.1(9) . . ?
C50 C51 H51 121.8 . . ?
C52 C51 C50 116.5(11) . . ?
C52 C51 H51 121.8 . . ?
N37 C102 N30 114.1(8) . . ?
N37 C102 H102 111.8 . . ?
N37 C102 C101 104.4(8) . . ?
N30 C102 H102 111.8 . . ?
N30 C102 C101 102.2(8) . . ?
C101 C102 H102 111.8 . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 114.0(7) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
C12 C11 C14 119.5(10) . . ?
C10 C11 C14 122.6(10) . . ?
C10 C11 C12 117.8(10) . . ?
N38 C101 N29 114.3(8) . . ?
N38 C101 C102 102.7(8) . . ?
N38 C101 H101 111.8 . . ?
N29 C101 C102 103.8(8) . . ?
N29 C101 H101 111.8 . . ?
C102 C101 H101 111.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 119.9 . . ?
N3 C31 H31 120.1 . . ?
N3 C31 C30 119.8(9) . . ?
C30 C31 H31 120.1 . . ?
N26 C84 H84A 108.8 . . ?
N26 C84 H84B 108.8 . . ?
N27 C84 N26 113.9(7) . . ?
N27 C84 H84A 108.8 . . ?
N27 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C28 C29 C32 121.3(9) . . ?
C30 C29 C28 117.3(9) . . ?
C30 C29 C32 121.3(10) . . ?
C33 C32 C29 120.5(10) . . ?
C36 C32 C29 121.5(10) . . ?
C36 C32 C33 117.9(10) . . ?
C95 C96 H96 112.2 . . ?
N27 C96 C95 102.2(7) . . ?
N27 C96 N32 114.4(7) . . ?
N27 C96 H96 112.2 . . ?
N32 C96 C95 103.0(7) . . ?
N32 C96 H96 112.2 . . ?
N35 C99 N24 116.1(9) . . ?
N35 C99 H99 111.4 . . ?
N35 C99 C100 104.1(8) . . ?
N24 C99 H99 111.4 . . ?
N24 C99 C100 101.8(8) . . ?
C100 C99 H99 111.4 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.5(10) . . ?
C42 C43 H43 120.3 . . ?
N24 C82 N25 113.5(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
O29 C85 N28 125.1(9) . . ?
O29 C85 N27 126.4(9) . . ?
N27 C85 N28 108.4(8) . . ?
N11 C59 N12 110.0(11) . . ?
O20 C59 N11 127.6(12) . . ?
O20 C59 N12 122.4(12) . . ?
C46 C47 C50 120.1(10) . . ?
C46 C47 C48 117.2(11) . . ?
C48 C47 C50 122.7(10) . . ?
C42 C41 C44 120.0(10) . . ?
C40 C41 C42 119.1(9) . . ?
C40 C41 C44 120.8(10) . . ?
C18 C14 C11 122.3(11) . . ?
C18 C14 C15 118.8(11) . . ?
C15 C14 C11 118.9(11) . . ?
N3 C26 C23 113.6(8) . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C43 C42 C41 120.3(10) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
N36 C88 N30 113.0(9) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
N14 C78 H78 111.6 . . ?
N14 C78 C77 102.8(11) . . ?
N15 C78 N14 114.8(11) . . ?
N15 C78 H78 111.6 . . ?
N15 C78 C77 103.8(11) . . ?
C77 C78 H78 111.6 . . ?
N33 C92 N34 108.7(8) . . ?
O32 C92 N34 126.3(10) . . ?
O32 C92 N33 125.0(9) . . ?
N5 C44 C41 108.0(8) . . ?
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 . . ?
N1 C13 H13 120.1 . . ?
N1 C13 C12 119.8(10) . . ?
C12 C13 H13 120.1 . . ?
C11 C12 C13 120.8(11) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
O18 C55 N8 125.1(12) . . ?
O18 C55 N7 126.2(13) . . ?
N7 C55 N8 108.7(10) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.7(11) . . ?
C9 C10 H10 120.1 . . ?
N3 C27 C28 121.4(10) . . ?
N3 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
H56A C56 H56B 107.7 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
N8 C56 N9 113.6(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
O22 C69 N22 126.9(15) . . ?
O22 C69 N21 125.2(14) . . ?
N22 C69 N21 107.7(12) . . ?
N23 C100 N36 114.1(9) . . ?
N23 C100 C99 103.8(8) . . ?
N23 C100 H100 112.1 . . ?
N36 C100 C99 101.8(8) . . ?
N36 C100 H100 112.1 . . ?
C99 C100 H100 112.1 . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N1 C9 C10 120.6(11) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C49 C48 C47 119.9(11) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
N16 C77 N13 112.7(10) . . ?
N16 C77 C78 102.9(11) . . ?
N16 C77 H77 112.3 . . ?
N13 C77 C78 103.7(12) . . ?
N13 C77 H77 112.3 . . ?
C78 C77 H77 112.3 . . ?
N6 C53 H53 118.4 . . ?
C54 C53 N6 123.1(11) . . ?
C54 C53 H53 118.4 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(10) . . ?
C40 C39 H39 120.3 . . ?
N10 C57 N9 107.0(10) . . ?
O19 C57 N10 128.0(12) . . ?
O19 C57 N9 124.9(12) . . ?
O21 C61 N14 125.0(14) . . ?
O21 C61 N13 127.3(14) . . ?
N13 C61 N14 107.6(11) . . ?
N16 C63 N15 107.0(10) . . ?
O25 C63 N16 127.7(14) . . ?
O25 C63 N15 125.2(14) . . ?
N20 C73 H73 111.1 . . ?
N20 C73 C74 104.1(10) . . ?
C74 C73 H73 111.1 . . ?
N9 C73 N20 115.2(12) . . ?
N9 C73 H73 111.1 . . ?
N9 C73 C74 103.9(10) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N18 C65 N17 107.2(11) . . ?
O24 C65 N17 125.2(15) . . ?
O24 C65 N18 127.5(15) . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 111.5 . . ?
N10 C74 N19 113.9(11) . . ?
N10 C74 C73 104.7(10) . . ?
N10 C74 H74 111.5 . . ?
C73 C74 H74 111.5 . . ?
C31 C30 C29 121.7(10) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N12 C60 H60A 109.0 . . ?
N12 C60 H60B 109.0 . . ?
N13 C60 N12 112.7(11) . . ?
N13 C60 H60A 109.0 . . ?
N13 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.0(12) . . ?
C34 C33 H33 121.0 . . ?
C50 C54 H54 120.6 . . ?
C53 C54 C50 118.7(11) . . ?
C53 C54 H54 120.6 . . ?
C14 C18 H18 120.5 . . ?
C14 C18 C17 118.9(14) . . ?
C17 C18 H18 120.5 . . ?
C72 C71 H71 111.1 . . ?
N22 C71 H71 111.1 . . ?
N22 C71 C72 105.9(11) . . ?
N22 C71 N7 113.7(11) . . ?
N7 C71 H71 111.1 . . ?
N7 C71 C72 103.6(10) . . ?
N33 C91 N32 113.3(8) . . ?
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 . . ?
C32 C36 H36 121.1 . . ?
C32 C36 C35 117.7(12) . . ?
C35 C36 H36 121.1 . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.7(14) . . ?
C16 C15 H15 121.7 . . ?
N11 C75 H75 111.9 . . ?
N11 C75 C76 101.7(11) . . ?
N18 C75 N11 115.7(11) . . ?
N18 C75 H75 111.9 . . ?
N18 C75 C76 102.8(11) . . ?
C76 C75 H75 111.9 . . ?
N4 C34 C33 124.0(12) . . ?
N4 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N4 C35 C36 126.1(14) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N2 C16 C15 125.2(14) . . ?
N2 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
N15 C62 H62A 108.3 . . ?
N15 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 116.0(11) . . ?
N7 C62 H62A 108.3 . . ?
N7 C62 H62B 108.3 . . ?
N2 C17 C18 123.2(16) . . ?
N2 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
N20 C67 N19 109.1(12) . . ?
O23 C67 N20 127.2(14) . . ?
O23 C67 N19 123.7(15) . . ?
N12 C76 C75 103.9(10) . . ?
N12 C76 H76 111.6 . . ?
N17 C76 N12 113.7(12) . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.6 . . ?
C75 C76 H76 111.6 . . ?
C71 C72 H72 111.3 . . ?
N21 C72 C71 103.3(12) . . ?
N21 C72 H72 111.3 . . ?
N21 C72 N8 114.7(10) . . ?
N8 C72 C71 104.5(11) . . ?
N8 C72 H72 111.3 . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
N18 C66 N19 114.6(11) 5_565 . ?
N18 C66 H66A 108.6 5_565 . ?
N18 C66 H66B 108.6 5_565 . ?
H66A C66 H66B 107.6 . . ?
N14 C70 H70A 108.4 . . ?
N14 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
N22 C70 N14 115.4(10) . . ?
N22 C70 H70A 108.4 . . ?
N22 C70 H70B 108.4 . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.6(11) . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C6 C5 C8 120.3(9) . . ?
C4 C5 C6 119.8(8) . . ?
C4 C5 C8 119.7(9) . . ?
C69 N22 C71 110.0(12) . . ?
C69 N22 C70 119.8(11) . . ?
C70 N22 C71 124.8(12) . . ?
C69 N21 C72 111.1(13) . . ?
C69 N21 C68 123.5(12) . . ?
C68 N21 C72 125.3(14) . . ?
C55 N8 C56 123.6(9) . . ?
C55 N8 C72 110.3(11) . . ?
C56 N8 C72 122.1(11) . . ?
C55 N7 C71 111.3(11) . . ?
C55 N7 C62 122.8(10) . . ?
C62 N7 C71 125.9(11) . . ?
C57 N9 C56 120.7(9) . . ?
C57 N9 C73 112.7(11) . . ?
C73 N9 C56 122.5(10) . . ?
N20 C68 N21 117.4(11) . . ?
N20 C68 H68A 107.9 . . ?
N20 C68 H68B 107.9 . . ?
N21 C68 H68A 107.9 . . ?
N21 C68 H68B 107.9 . . ?
H68A C68 H68B 107.2 . . ?
N10 C58 N11 114.1(10) . 5_565 ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
N11 C58 H58A 108.7 5_565 . ?
N11 C58 H58B 108.7 5_565 . ?
H58A C58 H58B 107.6 . . ?
N37 C80 H80A 108.6 . . ?
N37 C80 H80B 108.6 . . ?
N23 C80 N37 114.7(8) . . ?
N23 C80 H80A 108.6 . . ?
N23 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O10 C1 O11 5.0(16) . . . . ?
U1 O10 C1 C2 -178.3(6) . . . . ?
U1 O12 C19 O13 -33.8(13) . . . . ?
U1 O12 C19 C20 149.0(7) . . . . ?
U2 O14 C37 O15 -2.5(9) . . . . ?
U2 O14 C37 C38 174.7(8) . . . . ?
U2 O13 C19 O12 -32.0(11) . . . . ?
U2 O13 C19 C20 145.3(7) . . . . ?
U2 O15 C37 O14 2.6(10) . . . . ?
U2 O15 C37 C38 -174.8(7) . . . . ?
U3 O18 C55 N8 89.5(13) . . . . ?
U3 O18 C55 N7 -89.8(14) . . . . ?
O14 C37 C38 C43 0.1(15) . . . . ?
O14 C37 C38 C39 -178.9(10) . . . . ?
O13 C19 C20 C25 153.6(8) . . . . ?
O13 C19 C20 C21 -20.7(13) . . . . ?
O10 C1 C2 C3 -174.7(9) . . . . ?
O10 C1 C2 C7 3.8(14) . . . . ?
O12 C19 C20 C25 -29.2(13) . . . . ?
O12 C19 C20 C21 156.5(9) . . . . ?
O15 C37 C38 C43 177.4(10) . . . . ?
O15 C37 C38 C39 -1.6(14) . . . . ?
O18 C55 N8 C56 -13.3(18) . . . . ?
O18 C55 N8 C72 -171.2(10) . . . . ?
O18 C55 N7 C71 179.2(10) . . . . ?
O18 C55 N7 C62 2.0(18) . . . . ?
C19 C20 C25 C24 -172.4(9) . . . . ?
C19 C20 C21 C22 174.6(9) . . . . ?
C95 N28 C86 N29 85.1(11) . . . 7_565 ?
C95 N28 C85 O29 171.8(9) . . . . ?
C95 N28 C85 N27 -4.5(11) . . . . ?
C95 N31 C89 N38 -84.6(11) . . . 7_565 ?
C95 N31 C90 O31 -177.3(9) . . . . ?
C95 N31 C90 N32 2.0(11) . . . . ?
N26 C97 C98 N34 121.5(8) . . . . ?
N26 C97 C98 N25 2.3(9) . . . . ?
N5 C45 C46 C47 -2.6(17) . . . . ?
N5 C49 C48 C47 -1.7(17) . . . . ?
N3 C31 C30 C29 1.6(18) . . . . ?
O11 C1 C2 C3 2.1(16) . . . . ?
O11 C1 C2 C7 -179.4(11) . . . . ?
N35 C99 C100 N23 -119.3(9) . . . . ?
N35 C99 C100 N36 -0.6(10) . . . . ?
N1 C8 C5 C6 80.9(12) . . . . ?
N1 C8 C5 C4 -103.8(11) . . . . ?
N1 C13 C12 C11 0.7(17) . . . . ?
N33 C97 C98 N34 1.9(10) . . . . ?
N33 C97 C98 N25 -117.3(8) . . . . ?
N20 C73 C74 N19 -1.8(12) . . . . ?
N20 C73 C74 N10 -121.2(10) . . . . ?
N20 C73 N9 C56 -85.1(15) . . . . ?
N20 C73 N9 C57 117.6(13) . . . . ?
N28 C95 N31 C89 79.0(11) . . . . ?
N28 C95 N31 C90 -112.2(9) . . . . ?
N28 C95 C96 N27 -2.6(9) . . . . ?
N28 C95 C96 N32 116.3(8) . . . . ?
N10 C57 N9 C56 -164.7(11) . . . . ?
N10 C57 N9 C73 -6.9(14) . . . . ?
N11 C75 C76 N12 1.4(13) . . . . ?
N11 C75 C76 N17 -117.8(11) . . . . ?
N18 C75 C76 N12 121.5(10) . . . . ?
N18 C75 C76 N17 2.3(13) . . . . ?
N31 C95 N28 C86 -80.0(11) . . . . ?
N31 C95 N28 C85 117.7(9) . . . . ?
N31 C95 C96 N27 -122.8(7) . . . . ?
N31 C95 C96 N32 -3.8(9) . . . . ?
O19 C57 N9 C56 13(2) . . . . ?
O19 C57 N9 C73 170.7(12) . . . . ?
C20 C25 C24 C23 -2.4(15) . . . . ?
C20 C21 C22 C23 -2.1(14) . . . . ?
N37 C102 C101 N38 2.2(9) . . . . ?
N37 C102 C101 N29 121.6(8) . . . . ?
N24 C99 C100 N23 1.8(10) . . . . ?
N24 C99 C100 N36 120.5(9) . . . . ?
N30 C102 C101 N38 -116.9(8) . . . . ?
N30 C102 C101 N29 2.5(10) . . . . ?
N6 C52 C51 C50 -3.1(18) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
O22 C69 N22 C71 -177.5(12) . . . . ?
O22 C69 N22 C70 -22.1(19) . . . . ?
O22 C69 N21 C72 -174.0(11) . . . . ?
O22 C69 N21 C68 5.7(19) . . . . ?
N14 C78 C77 N16 111.0(10) . . . . ?
N14 C78 C77 N13 -6.6(12) . . . . ?
N14 C70 N22 C69 123.9(13) . . . . ?
N14 C70 N22 C71 -84.6(16) . . . . ?
C97 N26 C83 O28 174.6(9) . . . . ?
C97 N26 C83 N25 -5.9(10) . . . . ?
C97 N26 C84 N27 86.9(10) . . . . ?
C97 N33 C92 N34 4.9(12) . . . . ?
C97 N33 C92 O32 -175.7(10) . . . . ?
C97 N33 C91 N32 -78.6(11) . . . . ?
C89 N38 C79 O26 -14.3(15) 7_565 . . . ?
C89 N38 C79 N37 164.8(8) 7_565 . . . ?
C89 N38 C101 N29 84.2(11) 7_565 . . . ?
C89 N38 C101 C102 -164.1(8) 7_565 . . . ?
C89 N31 C90 O31 -8.2(15) . . . . ?
C89 N31 C90 N32 171.1(8) . . . . ?
N15 C78 C77 N16 -8.9(12) . . . . ?
N15 C78 C77 N13 -126.5(10) . . . . ?
N15 C62 N7 C55 -109.9(13) . . . . ?
N15 C62 N7 C71 73.4(16) . . . . ?
C3 C4 C5 C6 -0.9(15) . . . . ?
C3 C4 C5 C8 -176.2(9) . . . . ?
C3 C2 C7 C6 0.4(15) . . . . ?
C25 C20 C21 C22 0.2(14) . . . . ?
C86 N28 C85 O29 8.8(15) . . . . ?
C86 N28 C85 N27 -167.5(8) . . . . ?
C86 N29 C87 O30 6.8(15) 7_565 . . . ?
C86 N29 C87 N30 -169.0(8) 7_565 . . . ?
C86 N29 C101 N38 -81.9(11) 7_565 . . . ?
C86 N29 C101 C102 167.0(8) 7_565 . . . ?
C28 C29 C32 C33 22.8(16) . . . . ?
C28 C29 C32 C36 -161.0(12) . . . . ?
C28 C29 C30 C31 -3.3(17) . . . . ?
C50 C47 C48 C49 -176.8(10) . . . . ?
C24 C23 C26 N3 105.4(11) . . . . ?
C24 C23 C22 C21 1.7(14) . . . . ?
C45 N5 C49 C48 -0.7(16) . . . . ?
C45 N5 C44 C41 92.5(11) . . . . ?
C45 C46 C47 C50 179.0(10) . . . . ?
C45 C46 C47 C48 0.2(17) . . . . ?
C81 N24 C99 N35 113.3(10) . . . . ?
C81 N24 C99 C100 0.9(11) . . . . ?
C81 N24 C82 N25 -113.2(11) . . . . ?
C81 N23 C100 N36 -113.9(10) . . . . ?
C81 N23 C100 C99 -4.0(11) . . . . ?
C81 N23 C80 N37 118.1(11) . . . . ?
C52 N6 C53 C54 -2.2(19) . . . . ?
C98 N34 C93 N35 80.2(13) . . . . ?
C98 N34 C92 N33 -3.6(12) . . . . ?
C98 N34 C92 O32 177.1(11) . . . . ?
C98 N25 C83 O28 -172.9(9) . . . . ?
C98 N25 C83 N26 7.6(11) . . . . ?
C98 N25 C82 N24 -88.0(12) . . . . ?
C1 C2 C7 C6 -178.1(9) . . . . ?
C37 C38 C43 C42 178.9(10) . . . . ?
C37 C38 C39 C40 178.4(10) . . . . ?
C83 N26 C97 N33 114.4(9) . . . . ?
C83 N26 C97 C98 1.9(10) . . . . ?
C83 N26 C84 N27 -122.2(9) . . . . ?
C83 N25 C98 N34 -118.2(9) . . . . ?
C83 N25 C98 C97 -6.1(10) . . . . ?
C83 N25 C82 N24 119.8(10) . . . . ?
C93 N34 C98 N25 -80.6(12) . . . . ?
C93 N34 C98 C97 168.1(9) . . . . ?
C93 N34 C92 N33 -170.7(9) . . . . ?
C93 N34 C92 O32 9.9(18) . . . . ?
C93 N35 C94 O33 -14.0(18) . . . . ?
C93 N35 C94 N36 166.2(9) . . . . ?
C93 N35 C99 N24 85.3(12) . . . . ?
C93 N35 C99 C100 -163.7(9) . . . . ?
C90 N31 C89 N38 107.7(10) . . . 7_565 ?
C90 N32 C96 C95 5.4(10) . . . . ?
C90 N32 C96 N27 115.4(9) . . . . ?
C90 N32 C91 N33 -120.7(9) . . . . ?
C79 N38 C101 N29 -116.3(9) . . . . ?
C79 N38 C101 C102 -4.5(10) . . . . ?
C79 N37 C102 N30 111.4(9) . . . . ?
C79 N37 C102 C101 0.7(10) . . . . ?
C79 N37 C80 N23 -112.1(11) . . . . ?
C94 N35 C93 N34 115.3(11) . . . . ?
C94 N35 C99 N24 -113.5(10) . . . . ?
C94 N35 C99 C100 -2.5(12) . . . . ?
C94 N36 C88 N30 -117.9(11) . . . . ?
C94 N36 C100 N23 114.6(10) . . . . ?
C94 N36 C100 C99 3.5(12) . . . . ?
C46 C47 C48 C49 1.9(17) . . . . ?
C4 C3 C2 C1 179.4(10) . . . . ?
C4 C3 C2 C7 0.9(16) . . . . ?
C2 C3 C4 C5 -0.6(16) . . . . ?
C7 C6 C5 C4 2.1(15) . . . . ?
C7 C6 C5 C8 177.4(9) . . . . ?
C49 N5 C45 C46 2.9(16) . . . . ?
C49 N5 C44 C41 -83.3(12) . . . . ?
C87 N29 C101 N38 110.3(9) . . . . ?
C87 N29 C101 C102 -0.8(11) . . . . ?
C87 N30 C102 N37 -115.5(9) . . . . ?
C87 N30 C102 C101 -3.5(10) . . . . ?
C87 N30 C88 N36 117.2(11) . . . . ?
C38 C43 C42 C41 2.1(18) . . . . ?
C38 C39 C40 C41 3.2(19) . . . . ?
C51 C50 C47 C46 -42.9(15) . . . . ?
C51 C50 C47 C48 135.8(11) . . . . ?
C51 C50 C54 C53 0.8(17) . . . . ?
C102 N37 C79 N38 -3.5(11) . . . . ?
C102 N37 C79 O26 175.5(10) . . . . ?
C102 N37 C80 N23 80.1(13) . . . . ?
C102 N30 C87 O30 -172.9(9) . . . . ?
C102 N30 C87 N29 3.2(11) . . . . ?
C102 N30 C88 N36 -84.4(13) . . . . ?
C8 N1 C13 C12 -175.3(9) . . . . ?
C8 N1 C9 C10 174.7(12) . . . . ?
C11 C14 C18 C17 -175.2(12) . . . . ?
C11 C14 C15 C16 174.5(11) . . . . ?
C11 C10 C9 N1 1(2) . . . . ?
C101 N38 C79 O26 -173.9(9) . . . . ?
C101 N38 C79 N37 5.1(10) . . . . ?
C101 N29 C87 O30 174.5(10) . . . . ?
C101 N29 C87 N30 -1.3(11) . . . . ?
C21 C20 C25 C24 2.0(14) . . . . ?
C31 N3 C26 C23 -53.3(13) . . . . ?
C31 N3 C27 C28 -4.1(16) . . . . ?
C84 N26 C97 N33 -91.8(10) . . . . ?
C84 N26 C97 C98 155.8(8) . . . . ?
C84 N26 C83 O28 21.6(14) . . . . ?
C84 N26 C83 N25 -158.8(8) . . . . ?
C84 N27 C96 C95 -168.9(8) . . . . ?
C84 N27 C96 N32 80.5(11) . . . . ?
C84 N27 C85 O29 -4.7(15) . . . . ?
C84 N27 C85 N28 171.6(8) . . . . ?
C29 C28 C27 N3 2.3(17) . . . . ?
C29 C32 C33 C34 176.7(11) . . . . ?
C29 C32 C36 C35 -177.2(12) . . . . ?
C32 C29 C30 C31 172.2(11) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C32 C36 C35 N4 2(2) . . . . ?
C96 C95 N28 C86 166.7(8) . . . . ?
C96 C95 N28 C85 4.4(10) . . . . ?
C96 C95 N31 C89 -167.5(8) . . . . ?
C96 C95 N31 C90 1.3(10) . . . . ?
C96 N27 C84 N26 -78.9(11) . . . . ?
C96 N27 C85 O29 -173.6(9) . . . . ?
C96 N27 C85 N28 2.6(11) . . . . ?
C96 N32 C90 O31 174.5(9) . . . . ?
C96 N32 C90 N31 -4.8(11) . . . . ?
C96 N32 C91 N33 85.5(11) . . . . ?
C99 N35 C93 N34 -85.0(13) . . . . ?
C99 N35 C94 O33 -175.5(11) . . . . ?
C99 N35 C94 N36 4.7(12) . . . . ?
C99 N24 C81 O27 178.3(10) . . . . ?
C99 N24 C81 N23 -3.5(12) . . . . ?
C99 N24 C82 N25 80.6(13) . . . . ?
C43 C38 C39 C40 -0.6(18) . . . . ?
C82 N24 C81 O27 10.9(16) . . . . ?
C82 N24 C81 N23 -170.8(9) . . . . ?
C82 N24 C99 N35 -79.3(12) . . . . ?
C82 N24 C99 C100 168.4(9) . . . . ?
C82 N25 C98 N34 87.1(11) . . . . ?
C82 N25 C98 C97 -160.8(8) . . . . ?
C82 N25 C83 O28 -18.5(16) . . . . ?
C82 N25 C83 N26 162.0(9) . . . . ?
C85 N28 C86 N29 -114.4(10) . . . 7_565 ?
C85 N27 C84 N26 113.1(10) . . . . ?
C85 N27 C96 C95 0.1(10) . . . . ?
C85 N27 C96 N32 -110.4(9) . . . . ?
C59 N11 C75 N18 -114.8(14) . . . . ?
C59 N11 C75 C76 -4.2(14) . . . . ?
C59 N12 C60 N13 -121.6(13) . . . . ?
C59 N12 C76 N17 113.8(13) . . . . ?
C59 N12 C76 C75 1.6(13) . . . . ?
C47 C50 C51 C52 178.4(10) . . . . ?
C47 C50 C54 C53 -177.0(11) . . . . ?
C14 C11 C12 C13 173.7(10) . . . . ?
C14 C11 C10 C9 -174.3(12) . . . . ?
C14 C18 C17 N2 -1(2) . . . . ?
C14 C15 C16 N2 3(2) . . . . ?
C26 N3 C31 C30 -172.7(10) . . . . ?
C26 N3 C27 C28 170.7(10) . . . . ?
C26 C23 C24 C25 176.9(9) . . . . ?
C26 C23 C22 C21 -174.7(9) . . . . ?
C42 C41 C44 N5 102.0(12) . . . . ?
C42 C41 C40 C39 -3.1(18) . . . . ?
C88 N30 C87 O30 -12.3(15) . . . . ?
C88 N30 C87 N29 163.8(9) . . . . ?
C88 N30 C102 N37 84.5(11) . . . . ?
C88 N30 C102 C101 -163.5(9) . . . . ?
C88 N36 C94 O33 12.4(18) . . . . ?
C88 N36 C94 N35 -167.8(10) . . . . ?
C88 N36 C100 N23 -83.1(12) . . . . ?
C88 N36 C100 C99 165.8(9) . . . . ?
C78 N14 C61 O21 173.4(11) . . . . ?
C78 N14 C61 N13 -6.5(13) . . . . ?
C78 N14 C70 N22 73.7(16) . . . . ?
C78 N15 C63 N16 5.6(14) . . . . ?
C78 N15 C63 O25 -178.2(13) . . . . ?
C78 N15 C62 N7 -83.1(16) . . . . ?
C92 N34 C98 N25 112.2(10) . . . . ?
C92 N34 C98 C97 0.9(11) . . . . ?
C92 N34 C93 N35 -114.2(11) . . . . ?
C92 N33 C97 N26 -116.9(9) . . . . ?
C92 N33 C97 C98 -4.2(10) . . . . ?
C92 N33 C91 N32 125.2(10) . . . . ?
C44 N5 C45 C46 -172.9(10) . . . . ?
C44 N5 C49 C48 175.0(10) . . . . ?
C44 C41 C42 C43 -177.2(11) . . . . ?
C44 C41 C40 C39 174.5(11) . . . . ?
C13 N1 C8 C5 -53.0(13) . . . . ?
C13 N1 C9 C10 -3.9(19) . . . . ?
C12 C11 C14 C18 17.1(17) . . . . ?
C12 C11 C14 C15 -159.8(11) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
C10 C11 C14 C18 -165.6(13) . . . . ?
C10 C11 C14 C15 17.5(17) . . . . ?
C10 C11 C12 C13 -3.8(17) . . . . ?
C27 N3 C31 C30 2.1(16) . . . . ?
C27 N3 C26 C23 131.8(10) . . . . ?
C27 C28 C29 C32 -174.2(10) . . . . ?
C27 C28 C29 C30 1.4(17) . . . . ?
C69 N21 C68 N20 -95.4(16) . . . . ?
C100 N23 C81 O27 -177.0(10) . . . . ?
C100 N23 C81 N24 4.8(12) . . . . ?
C100 N23 C80 N37 -84.1(13) . . . . ?
C100 N36 C94 O33 175.0(11) . . . . ?
C100 N36 C94 N35 -5.1(12) . . . . ?
C100 N36 C88 N30 81.2(14) . . . . ?
C22 C23 C24 C25 0.5(14) . . . . ?
C22 C23 C26 N3 -78.2(11) . . . . ?
C9 N1 C8 C5 128.4(11) . . . . ?
C9 N1 C13 C12 3.2(16) . . . . ?
C77 N16 C63 N15 -12.1(14) . . . . ?
C77 N16 C63 O25 171.8(13) . . . . ?
C77 N16 C64 N17 80.8(16) . . . . ?
C77 N13 C61 N14 1.7(13) . . . . ?
C77 N13 C61 O21 -178.3(11) . . . . ?
C77 N13 C60 N12 -84.9(15) . . . . ?
C53 N6 C52 C51 3.9(19) . . . . ?
C39 C38 C43 C42 -2.0(17) . . . . ?
C57 N10 C74 N19 -115.9(13) . . . . ?
C57 N10 C74 C73 -3.9(14) . . . . ?
C57 N10 C58 N11 109.5(13) . . . 5_565 ?
C61 N14 C78 N15 120.2(13) . . . . ?
C61 N14 C78 C77 8.2(12) . . . . ?
C61 N14 C70 N22 -126.8(12) . . . . ?
C61 N13 C77 N16 -107.3(14) . . . . ?
C61 N13 C77 C78 3.3(13) . . . . ?
C61 N13 C60 N12 116.0(13) . . . . ?
C63 N16 C77 N13 124.2(14) . . . . ?
C63 N16 C77 C78 13.2(13) . . . . ?
C63 N16 C64 N17 -133.6(12) . . . . ?
C63 N15 C78 N14 -109.0(14) . . . . ?
C63 N15 C78 C77 2.4(13) . . . . ?
C63 N15 C62 N7 115.7(14) . . . . ?
C73 N20 C67 N19 4.7(14) . . . . ?
C73 N20 C67 O23 -175.6(12) . . . . ?
C73 N20 C68 N21 -77.1(18) . . . . ?
C40 C41 C42 C43 0.4(18) . . . . ?
C40 C41 C44 N5 -75.7(14) . . . . ?
C65 N17 C76 N12 -118.9(13) . . . . ?
C65 N17 C76 C75 -6.7(14) . . . . ?
C65 N17 C64 N16 126.9(13) . . . . ?
C65 N18 C75 N11 112.9(14) . . . . ?
C65 N18 C75 C76 2.9(14) . . . . ?
C74 N19 C67 N20 -5.9(14) . . . . ?
C74 N19 C67 O23 174.4(11) . . . . ?
C74 N19 C66 N18 81.1(17) . . . 5_565 ?
C74 N10 C57 O19 -170.9(13) . . . . ?
C74 N10 C57 N9 6.6(14) . . . . ?
C74 N10 C58 N11 -91.5(15) . . . 5_565 ?
C74 C73 N9 C56 161.7(11) . . . . ?
C74 C73 N9 C57 4.4(14) . . . . ?
C30 C29 C32 C33 -152.5(11) . . . . ?
C30 C29 C32 C36 23.6(17) . . . . ?
C60 N12 C59 N11 -164.3(12) . . . . ?
C60 N12 C59 O20 16(2) . . . . ?
C60 N12 C76 N17 -85.6(15) . . . . ?
C60 N12 C76 C75 162.2(12) . . . . ?
C60 N13 C77 N16 91.9(15) . . . . ?
C60 N13 C77 C78 -157.5(11) . . . . ?
C60 N13 C61 N14 162.6(10) . . . . ?
C60 N13 C61 O21 -17.3(19) . . . . ?
C33 C32 C36 C35 -1.0(19) . . . . ?
C54 C50 C51 C52 0.6(16) . . . . ?
C54 C50 C47 C46 134.8(12) . . . . ?
C54 C50 C47 C48 -46.5(16) . . . . ?
C18 C14 C15 C16 -2.4(18) . . . . ?
C71 C72 N21 C69 -14.5(13) . . . . ?
C71 C72 N21 C68 165.8(11) . . . . ?
C71 C72 N8 C55 -12.6(13) . . . . ?
C71 C72 N8 C56 -170.9(10) . . . . ?
C91 N33 C97 N26 84.6(11) . . . . ?
C91 N33 C97 C98 -162.7(8) . . . . ?
C91 N33 C92 N34 163.2(9) . . . . ?
C91 N33 C92 O32 -17.4(17) . . . . ?
C91 N32 C90 O31 18.1(15) . . . . ?
C91 N32 C90 N31 -161.2(8) . . . . ?
C91 N32 C96 C95 161.2(8) . . . . ?
C91 N32 C96 N27 -88.8(10) . . . . ?
C36 C32 C33 C34 0.5(18) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C75 N11 C59 N12 5.5(14) . . . . ?
C75 N11 C59 O20 -174.7(12) . . . . ?
C75 N18 C65 N17 -7.1(14) . . . . ?
C75 N18 C65 O24 175.6(13) . . . . ?
C34 N4 C35 C36 -2(2) . . . . ?
C35 N4 C34 C33 2(2) . . . . ?
C16 N2 C17 C18 1(2) . . . . ?
C62 N15 C78 N14 88.1(15) . . . . ?
C62 N15 C78 C77 -160.6(12) . . . . ?
C62 N15 C63 N16 168.6(12) . . . . ?
C62 N15 C63 O25 -15(2) . . . . ?
C17 N2 C16 C15 -2(2) . . . . ?
C67 N20 C73 C74 -1.6(13) . . . . ?
C67 N20 C73 N9 -114.7(13) . . . . ?
C67 N20 C68 N21 114.6(15) . . . . ?
C67 N19 C74 N10 117.5(13) . . . . ?
C67 N19 C74 C73 4.7(13) . . . . ?
C67 N19 C66 N18 -109.0(14) . . . 5_565 ?
C76 N12 C59 N11 -4.4(14) . . . . ?
C76 N12 C59 O20 175.8(11) . . . . ?
C76 N12 C60 N13 80.5(17) . . . . ?
C76 N17 C65 N18 8.7(15) . . . . ?
C76 N17 C65 O24 -173.9(13) . . . . ?
C76 N17 C64 N16 -81.2(17) . . . . ?
C72 C71 N22 C69 -6.1(12) . . . . ?
C72 C71 N22 C70 -160.0(12) . . . . ?
C72 C71 N7 C55 -7.5(13) . . . . ?
C72 C71 N7 C62 169.5(12) . . . . ?
C72 N21 C68 N20 84.2(17) . . . . ?
C66 N19 C74 N10 -71.4(17) . . . . ?
C66 N19 C74 C73 175.7(12) . . . . ?
C66 N19 C67 N20 -177.0(12) . . . . ?
C66 N19 C67 O23 3(2) . . . . ?
C66 N18 C65 N17 -168.5(12) 5_565 . . . ?
C66 N18 C65 O24 14(2) 5_565 . . . ?
C66 N18 C75 N11 -85.3(16) 5_565 . . . ?
C66 N18 C75 C76 164.8(11) 5_565 . . . ?
C70 N14 C78 N15 -78.9(15) . . . . ?
C70 N14 C78 C77 169.1(11) . . . . ?
C70 N14 C61 O21 11.6(18) . . . . ?
C70 N14 C61 N13 -168.3(11) . . . . ?
C64 N17 C65 N18 163.5(12) . . . . ?
C64 N17 C65 O24 -19(2) . . . . ?
C64 N17 C76 N12 87.2(15) . . . . ?
C64 N17 C76 C75 -160.6(12) . . . . ?
C64 N16 C77 N13 -88.5(16) . . . . ?
C64 N16 C77 C78 160.4(11) . . . . ?
C64 N16 C63 N15 -160.6(11) . . . . ?
C64 N16 C63 O25 23(2) . . . . ?
C5 C6 C7 C2 -1.9(15) . . . . ?
N22 C69 N21 C72 11.2(13) . . . . ?
N22 C69 N21 C68 -169.1(11) . . . . ?
N22 C71 C72 N21 12.0(12) . . . . ?
N22 C71 C72 N8 -108.3(10) . . . . ?
N22 C71 N7 C55 106.9(13) . . . . ?
N22 C71 N7 C62 -76.0(16) . . . . ?
N21 C69 N22 C71 -2.9(13) . . . . ?
N21 C69 N22 C70 152.5(11) . . . . ?
N21 C72 N8 C55 -125.0(13) . . . . ?
N21 C72 N8 C56 76.8(16) . . . . ?
N8 C55 N7 C71 -0.2(13) . . . . ?
N8 C55 N7 C62 -177.4(11) . . . . ?
N8 C56 N9 C57 -114.7(12) . . . . ?
N8 C56 N9 C73 89.7(14) . . . . ?
N8 C72 N21 C69 98.6(14) . . . . ?
N8 C72 N21 C68 -81.1(16) . . . . ?
N7 C55 N8 C56 166.1(10) . . . . ?
N7 C55 N8 C72 8.2(13) . . . . ?
N7 C71 C72 N21 131.9(10) . . . . ?
N7 C71 C72 N8 11.6(12) . . . . ?
N7 C71 N22 C69 -119.2(12) . . . . ?
N7 C71 N22 C70 87.0(15) . . . . ?
N9 C56 N8 C55 122.9(11) . . . . ?
N9 C56 N8 C72 -81.7(13) . . . . ?
N9 C73 C74 N19 119.2(10) . . . . ?
N9 C73 C74 N10 -0.3(13) . . . . ?
C68 N20 C73 C74 -171.0(12) . . . . ?
C68 N20 C73 N9 75.9(16) . . . . ?
C68 N20 C67 N19 174.2(12) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C58 N10 C57 O19 -9(2) . . . . ?
C58 N10 C57 N9 168.3(11) . . . . ?
C58 N10 C74 N19 83.4(16) . . . . ?
C58 N10 C74 C73 -164.7(11) . . . . ?
C58 N11 C59 N12 175.3(10) 5_565 . . . ?
C58 N11 C59 O20 -5(2) 5_565 . . . ?
C58 N11 C75 N18 75.4(16) 5_565 . . . ?
C58 N11 C75 C76 -174.1(11) 5_565 . . . ?
C80 N37 C79 N38 -172.7(8) . . . . ?
C80 N37 C79 O26 6.3(16) . . . . ?
C80 N37 C102 N30 -79.9(12) . . . . ?
C80 N37 C102 C101 169.4(8) . . . . ?
C80 N23 C81 O27 -17.0(17) . . . . ?
C80 N23 C81 N24 164.7(9) . . . . ?
C80 N23 C100 N36 86.3(12) . . . . ?
C80 N23 C100 C99 -163.8(9) . . . . ?

_smtbx_masks_special_details     ?
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 -0.178 0.250 1102.1 243.5 ?
2 0.000 -0.756 0.750 1102.1 243.7 ?
3 0.191 0.328 0.690 57.5 27.5 ?
4 0.191 0.672 0.190 57.5 31.0 ?
5 0.500 -0.605 0.250 1102.1 243.5 ?
6 0.309 0.172 0.310 57.5 29.2 ?
7 0.500 0.691 0.750 1102.1 243.7 ?
8 0.309 0.828 0.810 57.5 25.6 ?
9 0.691 0.172 0.190 57.5 31.0 ?
10 0.691 0.828 0.690 57.5 27.5 ?
11 0.809 0.328 0.810 57.5 25.6 ?
12 0.809 0.672 0.310 57.5 29.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_U3bcbpy3CB8_260K_B2 
;
PROBLEM: D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to 
form hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_260K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_260K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 0.57Ang From U3 -2.53 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT973_U3bcbpy3CB8_260K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.62 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_280K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218700'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.273(3)
_cell_length_b                   17.1706(12)
_cell_length_c                   36.207(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.895(2)
_cell_angle_gamma                90
_cell_volume                     24996(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9363
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.967
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7631.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128664
_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         27.568
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      280.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18980
_reflns_number_total             28358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.623
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         28358
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+492.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          ?
_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
3.a Rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C98(H98), C96(H96), C99(H99), C100(H100), C101(H101),
 C102(H102), C71(H71), C73(H73), C77(H77), C78(H78), C74(H74), C75(H75),
 C76(H76), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C89(H89A,H89B), C80(H80A,H80B), C93(H93A,H93B), C8(H8A,H8B),
 C44(H44A,H44B), C88(H88A,H88B), C56(H56A,H56B), C84(H84A,H84B), C91(H91A,H91B),
  C26(H26A,H26B), C60(H60A,H60B), C82(H82A,H82B), C64(H64A,H64B), C58(H58A,
 H58B), C70(H70A,H70B), C66(H66A,H66B), C62(H62A,H62B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C6(H6), C45(H45), C52(H52), C46(H46), C12(H12),
 C49(H49), C42(H42), C3(H3), C24(H24), C31(H31), C51(H51), C28(H28), C4(H4),
 C7(H7), C30(H30), C43(H43), C53(H53), C27(H27), C13(H13), C10(H10), C54(H54),
 C9(H9), C36(H36), C33(H33), C34(H34), C39(H39), C15(H15), C48(H48), C40(H40),
 C18(H18), C35(H35), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66975(2) 0.63907(2) 1.65699(2) 0.02605(8) Uani 1 1 d . . . . .
U2 U 0.65677(2) 0.43392(2) 1.70870(2) 0.02696(9) Uani 1 1 d . . . . .
U3 U 0.59138(2) 0.58229(2) 1.63927(2) 0.04168(11) Uani 1 1 d . . . . .
O7 O 0.64363(14) 0.5439(3) 1.6677(2) 0.0347(15) Uani 1 1 d . . . . .
O8 O 0.61274(15) 0.6658(3) 1.6134(2) 0.0384(16) Uani 1 1 d . . . . .
O10 O 0.65858(15) 0.7547(4) 1.6122(2) 0.0366(15) Uani 1 1 d . . . . .
O12 O 0.71780(15) 0.5624(4) 1.7170(2) 0.0373(15) Uani 1 1 d . . . . .
O13 O 0.70648(16) 0.4382(4) 1.7166(2) 0.0401(16) Uani 1 1 d . . . . .
O1 O 0.66711(17) 0.5848(4) 1.6130(2) 0.0382(15) Uani 1 1 d . . . . .
O4 O 0.67682(18) 0.4901(4) 1.7592(2) 0.0438(17) Uani 1 1 d . . . . .
O14 O 0.68756(16) 0.3172(4) 1.7591(2) 0.0387(16) Uani 1 1 d . . . . .
O2 O 0.67502(17) 0.6958(4) 1.7019(2) 0.0380(15) Uani 1 1 d . . . . .
O3 O 0.63916(17) 0.3716(4) 1.6601(2) 0.0428(17) Uani 1 1 d . . . . .
O16 O 0.72291(17) 0.6960(5) 1.6804(3) 0.052(2) Uani 1 1 d . . . . .
H16A H 0.732444 0.665247 1.672895 0.078 Uiso 1 1 d R U . . .
H16B H 0.736548 0.697941 1.710042 0.078 Uiso 1 1 d R U . . .
O6 O 0.60642(18) 0.6395(5) 1.6890(3) 0.0510(19) Uani 1 1 d . . . . .
O15 O 0.64076(17) 0.3499(4) 1.7480(2) 0.0434(17) Uani 1 1 d . . . . .
O9 O 0.60360(17) 0.4684(4) 1.6827(3) 0.054(2) Uani 1 1 d . . . . .
O18 O 0.54884(17) 0.6865(4) 1.5963(3) 0.056(2) Uani 1 1 d . . . . .
O29 O 0.80059(17) 1.3489(4) 1.3958(3) 0.0422(17) Uani 1 1 d . . . . .
C19 C 0.72809(18) 0.4925(4) 1.7278(2) 0.0175(15) Uani 1 1 d . U . . .
O11 O 0.6144(2) 0.7218(4) 1.5426(3) 0.065(3) Uani 1 1 d . . . . .
O5 O 0.5723(2) 0.5268(4) 1.5879(3) 0.063(2) Uani 1 1 d . . . . .
N3 N 0.88675(18) 0.4098(5) 1.8669(3) 0.0360(18) Uani 1 1 d . . . . .
N26 N 0.7065(2) 1.3801(4) 1.3259(3) 0.0332(17) Uani 1 1 d . . . . .
N29 N 0.83778(19) 1.1461(4) 1.4398(3) 0.0341(17) Uani 1 1 d . . . . .
N28 N 0.79313(19) 1.2198(4) 1.3737(3) 0.0332(17) Uani 1 1 d . . . . .
O19 O 0.58143(19) 0.8521(5) 1.6872(3) 0.060(2) Uani 1 1 d . . . . .
N38 N 0.8003(2) 1.0360(5) 1.4157(3) 0.0345(18) Uani 1 1 d . . . . .
O26 O 0.77554(19) 0.9545(4) 1.4381(3) 0.0493(19) Uani 1 1 d . . . . .
O28 O 0.73072(18) 1.4788(4) 1.3797(3) 0.0491(18) Uani 1 1 d . . . . .
O32 O 0.6341(2) 1.2067(4) 1.3123(3) 0.055(2) Uani 1 1 d . . . . .
N33 N 0.6682(2) 1.2715(4) 1.3000(3) 0.0338(18) Uani 1 1 d . . . . .
N34 N 0.6351(2) 1.3423(5) 1.3084(3) 0.043(2) Uani 1 1 d . . . . .
O31 O 0.70898(19) 1.0715(4) 1.3414(3) 0.0479(18) Uani 1 1 d . . . . .
N1 N 0.6624(2) 1.0897(4) 1.4938(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.6826(2) 0.0629(5) 1.9114(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.6390(3) 0.9959(5) 1.5218(3) 0.034(2) Uani 1 1 d . . . . .
O27 O 0.6987(2) 1.5636(5) 1.4422(3) 0.058(2) Uani 1 1 d . . . . .
N32 N 0.7126(2) 1.1890(4) 1.3146(3) 0.0347(18) Uani 1 1 d . . . . .
N24 N 0.6540(2) 1.5058(5) 1.3766(3) 0.042(2) Uani 1 1 d . . . . .
O17 O 0.5409(3) 0.5484(6) 1.6367(4) 0.092(4) Uani 1 1 d . . . . .
H17A H 0.526222 0.584118 1.622203 0.138 Uiso 1 1 d R U . . .
H17B H 0.546373 0.550087 1.664023 0.138 Uiso 1 1 d R U . . .
O23 O 0.4403(2) 0.9554(6) 1.6132(3) 0.068(2) Uani 1 1 d . . . . .
C23 C 0.8275(2) 0.4260(5) 1.7954(3) 0.032(2) Uani 1 1 d . . . . .
C95 C 0.7664(3) 1.1729(5) 1.3354(3) 0.035(2) Uani 1 1 d . . . . .
H95 H 0.772241 1.155890 1.315264 0.043 Uiso 1 1 calc R U . . .
N35 N 0.6165(2) 1.3950(5) 1.3508(3) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.8069(2) 0.3816(5) 1.8005(3) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.815222 0.336935 1.818725 0.044 Uiso 1 1 calc R U . . .
N37 N 0.8312(2) 0.9886(5) 1.4866(3) 0.0372(18) Uani 1 1 d . . . . .
N25 N 0.6753(2) 1.4484(4) 1.3381(3) 0.0363(18) Uani 1 1 d . . . . .
O33 O 0.6052(2) 1.2892(5) 1.3786(3) 0.058(2) Uani 1 1 d . . . . .
O30 O 0.8671(2) 1.2339(4) 1.4995(3) 0.056(2) Uani 1 1 d . . . . .
N14 N 0.4272(2) 0.7241(6) 1.4345(4) 0.061(3) Uani 1 1 d . . . . .
O20 O 0.61053(19) 1.0524(5) 1.6998(3) 0.062(2) Uani 1 1 d . . . . .
N30 N 0.8668(2) 1.1024(5) 1.5112(3) 0.044(2) Uani 1 1 d . . . . .
O24 O 0.5331(2) 0.8505(6) 1.3915(3) 0.070(3) Uani 1 1 d . . . . .
N23 N 0.6522(2) 1.5231(5) 1.4356(3) 0.041(2) Uani 1 1 d . . . . .
N27 N 0.74992(18) 1.2997(4) 1.3354(3) 0.0324(17) Uani 1 1 d . . . . .
C37 C 0.6654(2) 0.3038(5) 1.7648(3) 0.0309(19) Uani 1 1 d . . . . .
O25 O 0.5298(2) 0.7004(6) 1.4790(4) 0.080(3) Uani 1 1 d . . . . .
N6 N 0.7277(3) 0.2428(6) 2.1154(3) 0.055(3) Uani 1 1 d . . . . .
N31 N 0.75633(19) 1.1078(4) 1.3493(3) 0.0345(18) Uani 1 1 d . . . . .
C21 C 0.7742(2) 0.4025(5) 1.7791(3) 0.0305(19) Uani 1 1 d . . . . .
H21 H 0.760285 0.371115 1.781553 0.037 Uiso 1 1 calc R U . . .
C97 C 0.6732(2) 1.3504(5) 1.2916(3) 0.0310(19) Uani 1 1 d . . . . .
H97 H 0.666845 1.356269 1.260343 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7623(2) 0.4713(5) 1.7537(3) 0.0276(18) Uani 1 1 d . . . . .
C86 C 0.8279(2) 1.1992(6) 1.4018(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.841125 1.246380 1.414527 0.046 Uiso 1 1 calc R U . . .
H86B H 0.832853 1.174945 1.382325 0.046 Uiso 1 1 calc R U . . .
N18 N 0.4875(3) 0.9048(7) 1.3253(4) 0.063(3) Uani 1 1 d . . . . .
O21 O 0.3907(2) 0.8241(5) 1.3896(4) 0.078(3) Uani 1 1 d . . . . .
N36 N 0.6154(2) 1.4122(6) 1.4106(3) 0.047(2) Uani 1 1 d . . . . .
N11 N 0.5706(2) 1.0561(6) 1.7117(4) 0.057(3) Uani 1 1 d . . . . .
N7 N 0.4936(2) 0.6583(6) 1.5442(4) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.5318(2) 0.8101(6) 1.6705(4) 0.060(3) Uani 1 1 d . . . . .
C25 C 0.7830(2) 0.5174(6) 1.7496(3) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.775278 0.564071 1.733379 0.041 Uiso 1 1 calc R U . . .
C50 C 0.7121(3) 0.1725(6) 2.0356(4) 0.043(2) Uani 1 1 d . . . . .
C89 C 0.7734(3) 1.0346(6) 1.3667(3) 0.039(2) Uani 1 1 d . . . . .
H89A H 0.782316 1.020462 1.350129 0.047 Uiso 1 1 calc R U . . .
H89B H 0.757569 0.994751 1.360630 0.047 Uiso 1 1 calc R U . . .
N10 N 0.5520(2) 0.9240(6) 1.7056(4) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.6639(3) 0.9733(6) 1.5678(4) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.680806 1.007765 1.588198 0.047 Uiso 1 1 calc R U . . .
C98 C 0.6511(2) 1.3993(5) 1.2982(3) 0.035(2) Uani 1 1 d . . . . .
H98 H 0.635009 1.430324 1.270760 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6595(3) 0.0832(7) 1.9172(4) 0.046(3) Uani 1 1 d . . . . .
H45 H 0.637169 0.073052 1.894007 0.055 Uiso 1 1 calc R U . . .
N22 N 0.4411(2) 0.7265(6) 1.5106(4) 0.061(3) Uani 1 1 d . . . . .
C79 C 0.7995(2) 0.9897(5) 1.4463(3) 0.035(2) Uani 1 1 d . . . . .
C83 C 0.7059(3) 1.4403(5) 1.3508(3) 0.038(2) Uani 1 1 d . . . . .
O22 O 0.4193(2) 0.8388(5) 1.5185(4) 0.074(3) Uani 1 1 d . . . . .
C52 C 0.7043(3) 0.2693(7) 2.0753(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.693371 0.313823 2.074315 0.061 Uiso 1 1 calc R U . . .
C81 C 0.6713(3) 1.5341(6) 1.4211(4) 0.042(2) Uani 1 1 d . . . . .
C80 C 0.6601(3) 1.5616(6) 1.4762(3) 0.045(3) Uani 1 1 d . . . . .
H80A H 0.678532 1.596930 1.487167 0.054 Uiso 1 1 calc R U . . .
H80B H 0.641148 1.592709 1.467800 0.054 Uiso 1 1 calc R U . . .
C1 C 0.6362(2) 0.7684(6) 1.5688(4) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.6377(2) 0.8479(6) 1.5531(3) 0.036(2) Uani 1 1 d . . . . .
N13 N 0.4212(2) 0.7582(6) 1.3710(4) 0.069(3) Uani 1 1 d . . . . .
C93 C 0.6070(2) 1.3592(7) 1.3084(4) 0.043(2) Uani 1 1 d . . . . .
H93A H 0.591901 1.393690 1.282784 0.052 Uiso 1 1 calc R U . . .
H93B H 0.595155 1.311157 1.303652 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6688(3) 0.1187(7) 1.9572(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.652585 0.133575 1.960515 0.057 Uiso 1 1 calc R U . . .
C96 C 0.7365(2) 1.2282(5) 1.3097(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.727527 1.234750 1.277262 0.038 Uiso 1 1 calc R U . . .
N15 N 0.4816(3) 0.6679(6) 1.4679(4) 0.066(3) Uani 1 1 d . . . . .
C12 C 0.7161(3) 1.0907(6) 1.5133(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.738588 1.078926 1.534497 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7046(3) 1.1258(6) 1.4720(4) 0.042(2) Uani 1 1 d . . . . .
C49 C 0.7144(3) 0.0756(6) 1.9447(4) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.729900 0.061397 1.939803 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6933(3) 0.1141(6) 1.8315(4) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.710678 0.078747 1.843738 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6132(3) 0.8709(6) 1.5076(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.596271 0.836246 1.487415 0.051 Uiso 1 1 calc R U . . .
N17 N 0.4800(3) 0.8031(7) 1.3564(4) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.8155(2) 0.4935(6) 1.7699(3) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.829191 0.523333 1.766287 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6388(3) 1.0776(5) 1.5058(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.616436 1.089714 1.478859 0.050 Uiso 1 1 calc R U . . .
H8B H 0.644389 1.114048 1.529954 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8903(3) 0.4822(6) 1.8843(4) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.876274 0.522687 1.865542 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6669(2) 0.2321(6) 1.7907(3) 0.034(2) Uani 1 1 d . . . . .
C61 C 0.4108(3) 0.7730(7) 1.3977(5) 0.055(3) Uani 1 1 d . . . . .
C99 C 0.6212(3) 1.4779(6) 1.3588(3) 0.041(2) Uani 1 1 d . . . . .
H99 H 0.603746 1.507560 1.331629 0.049 Uiso 1 1 calc R U . . .
C47 C 0.7021(3) 0.1329(6) 1.9929(4) 0.047(3) Uani 1 1 d . . . . .
C51 C 0.6941(3) 0.2380(6) 2.0338(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.676182 0.258563 2.005870 0.061 Uiso 1 1 calc R U . . .
C28 C 0.9321(3) 0.3625(6) 1.9392(4) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.945993 0.321623 1.957552 0.059 Uiso 1 1 calc R U . . .
N19 N 0.4959(3) 0.9640(7) 1.6765(4) 0.063(3) Uani 1 1 d . . . . .
C87 C 0.8571(3) 1.1687(6) 1.4843(4) 0.042(2) Uani 1 1 d . . . . .
N4 N 1.0237(3) 0.4890(8) 2.0953(3) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.5112(2) 0.7122(6) 1.6101(4) 0.055(3) Uani 1 1 d . . . . .
C44 C 0.6709(3) 0.0333(6) 1.8650(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 0.649278 0.008970 1.849451 0.057 Uiso 1 1 calc R U . . .
H44B H 0.686422 -0.005075 1.868349 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6136(3) 0.9438(6) 1.4920(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.596941 0.958153 1.461688 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6630(2) 0.8980(5) 1.5825(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.679778 0.882269 1.612476 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9149(2) 0.4937(6) 1.9299(4) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.916882 0.542497 1.942536 0.051 Uiso 1 1 calc R U . . .
C85 C 0.7826(2) 1.2944(5) 1.3712(3) 0.032(2) Uani 1 1 d . . . . .
C88 C 0.6058(3) 1.3969(8) 1.4405(4) 0.050(3) Uani 1 1 d . . . . .
H88A H 0.589738 1.435761 1.434747 0.060 Uiso 1 1 calc R U . . .
H88B H 0.595058 1.346435 1.432709 0.060 Uiso 1 1 calc R U . . .
C32 C 0.9663(2) 0.4538(6) 2.0065(3) 0.039(2) Uani 1 1 d . . . . .
C43 C 0.6918(3) 0.1787(6) 1.8075(4) 0.045(3) Uani 1 1 d . . . . .
H43 H 0.707913 0.185787 1.802734 0.054 Uiso 1 1 calc R U . . .
N21 N 0.4552(3) 0.7576(7) 1.5793(5) 0.070(3) Uani 1 1 d . . . . .
N12 N 0.5777(2) 1.1588(6) 1.6821(4) 0.063(3) Uani 1 1 d . . . . .
C29 C 0.9369(2) 0.4366(6) 1.9581(3) 0.038(2) Uani 1 1 d . . . . .
C100 C 0.6204(3) 1.4912(6) 1.4009(3) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.602310 1.526196 1.393145 0.049 Uiso 1 1 calc R U . . .
C94 C 0.6114(3) 1.3577(7) 1.3796(4) 0.046(3) Uani 1 1 d . . . . .
C59 C 0.5877(3) 1.0844(8) 1.6982(4) 0.057(3) Uani 1 1 d . . . . .
N16 N 0.4783(2) 0.7203(6) 1.4097(4) 0.058(3) Uani 1 1 d . . . . .
C53 C 0.7454(3) 0.1794(8) 2.1181(4) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.762666 0.159892 2.146818 0.069 Uiso 1 1 calc R U . . .
C101 C 0.8331(3) 1.0629(6) 1.4338(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 0.840579 1.042024 1.416227 0.044 Uiso 1 1 calc R U . . .
C90 C 0.7241(2) 1.1177(5) 1.3361(3) 0.035(2) Uani 1 1 d . . . . .
C56 C 0.5344(3) 0.7306(7) 1.6596(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.530271 0.695436 1.676576 0.065 Uiso 1 1 calc R U . . .
H56B H 0.556962 0.721539 1.669832 0.065 Uiso 1 1 calc R U . . .
C84 C 0.7325(2) 1.3731(5) 1.3194(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.722499 1.378839 1.286813 0.044 Uiso 1 1 calc R U . . .
H84B H 0.748399 1.415051 1.335818 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9063(3) 0.3502(6) 1.8931(4) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.902680 0.300871 1.880280 0.052 Uiso 1 1 calc R U . . .
C91 C 0.6771(2) 1.2058(6) 1.2846(3) 0.038(2) Uani 1 1 d . . . . .
H91A H 0.670305 1.216126 1.253696 0.045 Uiso 1 1 calc R U . . .
H91B H 0.665123 1.160230 1.283103 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6940(3) 1.0729(6) 1.5232(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.701708 1.048736 1.550993 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8626(2) 0.3969(6) 1.8161(4) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.861593 0.341570 1.809920 0.054 Uiso 1 1 calc R U . . .
H26B H 0.870643 0.423108 1.800874 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6689(3) 0.1025(6) 1.8374(4) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.6711(3) 1.1402(8) 1.4412(5) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.662543 1.162155 1.412548 0.077 Uiso 1 1 calc R U . . .
C54 C 0.7378(3) 0.1446(7) 2.0788(4) 0.054(3) Uani 1 1 d . . . . .
H54 H 0.750092 0.101743 2.081195 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5208(3) 0.6859(6) 1.5848(4) 0.051(3) Uani 1 1 d . . . . .
C14 C 0.7290(3) 1.1523(7) 1.4633(4) 0.052(3) Uani 1 1 d . . . . .
C57 C 0.5579(3) 0.8631(7) 1.6875(4) 0.054(3) Uani 1 1 d . . . . .
N20 N 0.4762(2) 0.8494(6) 1.6427(4) 0.060(3) Uani 1 1 d . . . . .
C102 C 0.8543(3) 1.0309(6) 1.4838(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.872449 0.997580 1.490131 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6502(3) 1.1221(8) 1.4528(4) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.627573 1.132433 1.432037 0.074 Uiso 1 1 calc R U . . .
C92 C 0.6448(3) 1.2678(6) 1.3072(4) 0.043(2) Uani 1 1 d . . . . .
C71 C 0.4637(3) 0.6655(7) 1.5408(5) 0.065(4) Uani 1 1 d . . . . .
H71 H 0.452140 0.615453 1.533428 0.078 Uiso 1 1 calc R U . . .
C60 C 0.4035(3) 0.7852(8) 1.3251(5) 0.073(4) Uani 1 1 d . . . . .
H60A H 0.383081 0.809696 1.316304 0.088 Uiso 1 1 calc R U . . .
H60B H 0.397453 0.740833 1.304827 0.088 Uiso 1 1 calc R U . . .
C36 C 0.9669(3) 0.5161(9) 2.0304(4) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.948391 0.547863 2.018070 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5094(3) 0.8317(8) 1.6806(5) 0.064(4) Uani 1 1 d . . . . .
H73 H 0.509868 0.793243 1.700920 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9952(3) 0.4083(7) 2.0282(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.995889 0.365307 2.013155 0.062 Uiso 1 1 calc R U . . .
C77 C 0.4443(3) 0.6959(7) 1.3895(5) 0.064(4) Uani 1 1 d . . . . .
H77 H 0.437038 0.654598 1.366555 0.077 Uiso 1 1 calc R U . . .
C63 C 0.5000(3) 0.6958(8) 1.4539(5) 0.064(4) Uani 1 1 d . . . . .
C65 C 0.5039(3) 0.8523(8) 1.3607(5) 0.063(3) Uani 1 1 d . . . . .
C82 C 0.6642(3) 1.5187(6) 1.3472(4) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.682004 1.556719 1.361718 0.049 Uiso 1 1 calc R U . . .
H82B H 0.645570 1.540393 1.318076 0.049 Uiso 1 1 calc R U . . .
C78 C 0.4463(3) 0.6666(7) 1.4306(5) 0.063(4) Uani 1 1 d . . . . .
H78 H 0.436830 0.614284 1.425280 0.076 Uiso 1 1 calc R U . . .
C34 C 1.0229(3) 0.4281(9) 2.0725(5) 0.067(4) Uani 1 1 d . . . . .
H34 H 1.041687 0.396667 2.086616 0.080 Uiso 1 1 calc R U . . .
N2 N 0.7751(4) 1.2111(8) 1.4509(6) 0.084(4) Uani 1 1 d . . . . .
C39 C 0.6426(3) 0.2207(7) 1.7965(4) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.625527 0.256749 1.785109 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7198(4) 1.2098(8) 1.4304(4) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.698201 1.229432 1.411655 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7256(3) 0.1085(7) 1.9857(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.748231 0.114917 2.008755 0.060 Uiso 1 1 calc R U . . .
C69 C 0.4370(3) 0.7809(8) 1.5340(6) 0.063(4) Uani 1 1 d . . . . .
C40 C 0.6438(3) 0.1557(7) 1.8192(4) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.627036 0.147527 1.822462 0.070 Uiso 1 1 calc R U . . .
C64 C 0.4904(3) 0.7289(9) 1.3824(6) 0.082(5) Uani 1 1 d . . . . .
H64A H 0.482256 0.685850 1.360805 0.098 Uiso 1 1 calc R U . . .
H64B H 0.514515 0.726224 1.402663 0.098 Uiso 1 1 calc R U . . .
C58 C 0.5769(3) 0.9807(8) 1.7335(4) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.598011 0.961182 1.741922 0.076 Uiso 1 1 calc R U . . .
H58B H 0.579000 0.987225 1.761723 0.076 Uiso 1 1 calc R U . . .
C74 C 0.5237(3) 0.9111(9) 1.7059(5) 0.063(4) Uani 1 1 d . . . . .
H74 H 0.530124 0.909360 1.737352 0.076 Uiso 1 1 calc R U . . .
C70 C 0.4159(3) 0.7145(9) 1.4624(6) 0.081(5) Uani 1 1 d . . . . .
H70A H 0.397906 0.750792 1.451877 0.097 Uiso 1 1 calc R U . . .
H70B H 0.407111 0.662260 1.457822 0.097 Uiso 1 1 calc R U . . .
C66 C 0.4958(4) 1.0472(9) 1.6867(5) 0.074(4) Uani 1 1 d . . . . .
H66A H 0.472994 1.064704 1.670047 0.089 Uiso 1 1 calc R U . . .
H66B H 0.506407 1.052983 1.719472 0.089 Uiso 1 1 calc R U . . .
C75 C 0.4528(3) 0.8871(8) 1.2915(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.447369 0.875176 1.261218 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 1.1247(8) 1.4883(6) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.766757 1.085009 1.509586 0.085 Uiso 1 1 calc R U . . .
C67 C 0.4679(4) 0.9245(9) 1.6410(5) 0.061(3) Uani 1 1 d . . . . .
C35 C 0.9972(3) 0.5306(9) 2.0749(5) 0.068(4) Uani 1 1 d . . . . .
H35 H 0.997765 0.574092 2.090701 0.081 Uiso 1 1 calc R U . . .
C62 C 0.4955(3) 0.6236(7) 1.5097(5) 0.072(4) Uani 1 1 d . . . . .
H62A H 0.484194 0.573669 1.501259 0.086 Uiso 1 1 calc R U . . .
H62B H 0.518669 0.613440 1.523576 0.086 Uiso 1 1 calc R U . . .
C76 C 0.4475(3) 0.8156(8) 1.3129(5) 0.063(4) Uani 1 1 d . . . . .
H76 H 0.440149 0.769883 1.292833 0.076 Uiso 1 1 calc R U . . .
C72 C 0.4764(3) 0.6932(7) 1.5883(5) 0.066(4) Uani 1 1 d . . . . .
H72 H 0.474473 0.652115 1.605388 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7832(4) 1.1567(10) 1.4819(7) 0.092(6) Uani 1 1 d . . . . .
H17 H 0.805017 1.138559 1.500278 0.110 Uiso 1 1 calc R U . . .
C68 C 0.4525(3) 0.7917(9) 1.6133(6) 0.076(4) Uani 1 1 d . . . . .
H68A H 0.430488 0.814612 1.597190 0.091 Uiso 1 1 calc R U . . .
H68B H 0.453879 0.750082 1.632509 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7443(5) 1.2364(9) 1.4268(5) 0.080(5) Uani 1 1 d . . . . .
H16 H 0.738384 1.275640 1.405382 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7211(5) . ?
U1 O7 2.271(6) . ?
U1 O8 2.342(6) . ?
U1 O10 2.406(6) . ?
U1 O12 2.447(6) . ?
U1 O1 1.779(6) . ?
U1 O2 1.774(6) . ?
U1 O16 2.469(7) . ?
U2 U3 3.7005(5) . ?
U2 O7 2.242(6) . ?
U2 O13 2.340(6) . ?
U2 O4 1.755(7) . ?
U2 O14 2.520(6) . ?
U2 O3 1.776(7) . ?
U2 O15 2.474(7) . ?
U2 O9 2.316(7) . ?
U2 C37 2.872(9) . ?
U3 O7 2.269(6) . ?
U3 O8 2.301(6) . ?
U3 O6 1.772(8) . ?
U3 O9 2.350(7) . ?
U3 O18 2.490(7) . ?
U3 O5 1.773(9) . ?
U3 O17 2.551(10) . ?
O10 C1 1.292(12) . ?
O12 C19 1.273(9) . ?
O13 C19 1.298(10) . ?
O14 C37 1.270(11) . ?
O16 H16A 0.8600 . ?
O16 H16B 0.8591 . ?
O15 C37 1.276(11) . ?
O18 C55 1.206(13) . ?
O29 C85 1.233(11) . ?
C19 C20 1.426(11) . ?
O11 C1 1.221(12) . ?
N3 C31 1.356(12) . ?
N3 C27 1.340(12) . ?
N3 C26 1.491(12) . ?
N26 C97 1.452(12) . ?
N26 C83 1.385(12) . ?
N26 C84 1.466(12) . ?
N29 C86 1.467(12) . ?
N29 C87 1.348(13) . ?
N29 C101 1.443(12) . ?
N28 C95 1.463(12) . ?
N28 C86 1.444(11) . ?
N28 C85 1.367(11) . ?
O19 C57 1.203(14) . ?
N38 C89 1.449(12) . ?
N38 C79 1.380(12) . ?
N38 C101 1.438(13) . ?
O26 C79 1.217(11) . ?
O28 C83 1.234(12) . ?
O32 C92 1.244(12) . ?
N33 C97 1.443(11) . ?
N33 C91 1.443(12) . ?
N33 C92 1.350(12) . ?
N34 C98 1.447(12) . ?
N34 C93 1.445(12) . ?
N34 C92 1.378(13) . ?
O31 C90 1.190(11) . ?
N1 C8 1.504(12) . ?
N1 C13 1.305(13) . ?
N1 C9 1.341(14) . ?
N5 C45 1.345(14) . ?
N5 C49 1.318(15) . ?
N5 C44 1.498(13) . ?
C5 C6 1.409(14) . ?
C5 C8 1.517(12) . ?
C5 C4 1.392(15) . ?
O27 C81 1.212(12) . ?
N32 C96 1.476(12) . ?
N32 C90 1.377(12) . ?
N32 C91 1.456(13) . ?
N24 C81 1.380(13) . ?
N24 C99 1.446(13) . ?
N24 C82 1.446(12) . ?
O17 H17A 0.8543 . ?
O17 H17B 0.8540 . ?
O23 C67 1.243(15) . ?
C23 C22 1.385(14) . ?
C23 C24 1.375(13) . ?
C23 C26 1.529(12) . ?
C95 H95 0.9800 . ?
C95 N31 1.437(11) . ?
C95 C96 1.534(13) . ?
N35 C93 1.443(13) . ?
N35 C99 1.445(13) . ?
N35 C94 1.373(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.378(12) . ?
N37 C79 1.369(12) . ?
N37 C80 1.427(12) 7_678 ?
N37 C102 1.425(13) . ?
N25 C98 1.472(12) . ?
N25 C83 1.319(13) . ?
N25 C82 1.451(12) . ?
O33 C94 1.212(13) . ?
O30 C87 1.216(12) . ?
N14 C61 1.354(16) . ?
N14 C78 1.442(15) . ?
N14 C70 1.433(19) . ?
O20 C59 1.244(15) . ?
N30 C87 1.383(14) . ?
N30 C88 1.436(14) 7_678 ?
N30 C102 1.462(13) . ?
O24 C65 1.201(15) . ?
N23 C81 1.358(13) . ?
N23 C80 1.433(12) . ?
N23 C100 1.424(13) . ?
N27 C96 1.441(11) . ?
N27 C85 1.352(12) . ?
N27 C84 1.442(12) . ?
C37 C38 1.520(13) . ?
O25 C63 1.202(14) . ?
N6 C52 1.283(15) . ?
N6 C53 1.373(16) . ?
N31 C89 1.437(12) . ?
N31 C90 1.399(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.393(12) . ?
C97 H97 0.9800 . ?
C97 C98 1.521(13) . ?
C20 C25 1.384(13) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N18 C65 1.365(17) . ?
N18 C66 1.417(18) 5_678 ?
N18 C75 1.440(16) . ?
O21 C61 1.233(13) . ?
N36 C88 1.449(13) . ?
N36 C100 1.460(14) . ?
N36 C94 1.381(13) . ?
N11 C59 1.307(16) . ?
N11 C58 1.449(17) . ?
N11 C75 1.479(15) 5_678 ?
N7 C55 1.358(15) . ?
N7 C71 1.440(14) . ?
N7 C62 1.437(18) . ?
N9 C56 1.449(16) . ?
N9 C57 1.402(15) . ?
N9 C73 1.424(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(13) . ?
C50 C47 1.476(16) . ?
C50 C51 1.420(15) . ?
C50 C54 1.387(15) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N10 C57 1.360(16) . ?
N10 C58 1.419(16) . ?
N10 C74 1.447(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(13) . ?
C98 H98 0.9800 . ?
C45 H45 0.9300 . ?
C45 C46 1.367(16) . ?
N22 C71 1.445(15) . ?
N22 C69 1.359(17) . ?
N22 C70 1.428(18) . ?
O22 C69 1.223(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.373(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C1 C2 1.499(13) . ?
C2 C3 1.396(14) . ?
C2 C7 1.365(13) . ?
N13 C61 1.372(17) . ?
N13 C60 1.414(18) . ?
N13 C77 1.418(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.391(16) . ?
C96 H96 0.9800 . ?
N15 C63 1.381(17) . ?
N15 C78 1.448(15) . ?
N15 C62 1.445(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(15) . ?
C12 C13 1.394(14) . ?
C11 C10 1.373(16) . ?
C11 C14 1.509(15) . ?
C49 H49 0.9300 . ?
C49 C48 1.356(16) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(14) . ?
C42 C41 1.378(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(14) . ?
N17 C65 1.397(17) . ?
N17 C64 1.481(18) . ?
N17 C76 1.450(16) . ?
C24 H24 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.359(14) . ?
C38 C43 1.364(14) . ?
C38 C39 1.375(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.565(14) . ?
C47 C48 1.413(15) . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.395(15) . ?
C28 C27 1.384(15) . ?
N19 C74 1.457(16) . ?
N19 C66 1.476(17) . ?
N19 C67 1.386(18) . ?
N4 C34 1.317(18) . ?
N4 C35 1.287(17) . ?
N8 C56 1.470(16) . ?
N8 C55 1.344(16) . ?
N8 C72 1.460(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.518(13) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.368(13) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C32 C29 1.494(13) . ?
C32 C36 1.363(16) . ?
C32 C33 1.404(14) . ?
C43 H43 0.9300 . ?
N21 C69 1.372(18) . ?
N21 C72 1.431(15) . ?
N21 C68 1.443(19) . ?
N12 C59 1.369(16) . ?
N12 C60 1.475(16) 5_678 ?
N12 C76 1.454(16) 5_678 ?
C100 H100 0.9800 . ?
N16 C77 1.459(15) . ?
N16 C63 1.352(17) . ?
N16 C64 1.447(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.368(16) . ?
C101 H101 0.9800 . ?
C101 C102 1.547(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C27 H27 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C13 H13 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C41 C40 1.364(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(16) . ?
C54 H54 0.9300 . ?
C14 C15 1.395(17) . ?
C14 C18 1.343(18) . ?
N20 C73 1.419(15) . ?
N20 C67 1.345(17) . ?
N20 C68 1.418(17) . ?
C102 H102 0.9800 . ?
C9 H9 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.51(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.425(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.56(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(16) . ?
C77 H77 0.9800 . ?
C77 C78 1.52(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C78 H78 0.9800 . ?
C34 H34 0.9300 . ?
N2 C17 1.32(2) . ?
N2 C16 1.31(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.365(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(18) . ?
C48 H48 0.9300 . ?
C40 H40 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C74 H74 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C75 H75 0.9800 . ?
C75 C76 1.557(19) . ?
C18 H18 0.9300 . ?
C18 C17 1.418(19) . ?
C35 H35 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C76 H76 0.9800 . ?
C72 H72 0.9800 . ?
C17 H17 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.93(14) . . ?
O7 U1 O8 69.9(2) . . ?
O7 U1 O10 141.6(2) . . ?
O7 U1 O12 79.9(2) . . ?
O7 U1 O16 147.5(2) . . ?
O8 U1 U3 36.35(16) . . ?
O8 U1 O10 71.8(2) . . ?
O8 U1 O12 149.3(2) . . ?
O8 U1 O16 142.0(2) . . ?
O10 U1 U3 107.77(15) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 70.8(2) . . ?
O12 U1 U3 113.00(15) . . ?
O12 U1 O16 67.6(2) . . ?
O1 U1 U3 101.9(2) . . ?
O1 U1 O7 92.0(3) . . ?
O1 U1 O8 95.5(3) . . ?
O1 U1 O10 88.1(3) . . ?
O1 U1 O12 91.0(3) . . ?
O1 U1 O16 89.9(3) . . ?
O2 U1 U3 82.1(2) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O8 87.7(3) . . ?
O2 U1 O10 90.6(3) . . ?
O2 U1 O12 87.5(3) . . ?
O2 U1 O1 176.1(3) . . ?
O2 U1 O16 86.1(3) . . ?
O16 U1 U3 168.1(2) . . ?
O7 U2 U3 35.12(15) . . ?
O7 U2 O13 85.6(2) . . ?
O7 U2 O14 163.3(2) . . ?
O7 U2 O15 143.4(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 C37 169.4(2) . . ?
O13 U2 U3 120.64(18) . . ?
O13 U2 O14 77.8(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 103.9(3) . . ?
O4 U2 U3 92.9(2) . . ?
O4 U2 O7 89.1(3) . . ?
O4 U2 O13 87.3(3) . . ?
O4 U2 O14 87.9(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O15 84.4(3) . . ?
O4 U2 O9 94.8(3) . . ?
O4 U2 C37 86.6(3) . . ?
O14 U2 U3 161.53(14) . . ?
O14 U2 C37 26.2(2) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O13 90.0(3) . . ?
O3 U2 O14 87.8(3) . . ?
O3 U2 O15 94.4(3) . . ?
O3 U2 O9 89.1(3) . . ?
O3 U2 C37 90.3(3) . . ?
O15 U2 U3 109.21(16) . . ?
O15 U2 O14 52.5(2) . . ?
O15 U2 C37 26.3(2) . . ?
O9 U2 U3 37.83(17) . . ?
O9 U2 O13 158.4(3) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O15 71.8(2) . . ?
O9 U2 C37 97.7(3) . . ?
C37 U2 U3 135.38(19) . . ?
U2 U3 U1 69.299(10) . . ?
O7 U3 U1 34.96(14) . . ?
O7 U3 U2 34.65(15) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.8(2) . . ?
O7 U3 O18 145.0(2) . . ?
O7 U3 O17 143.7(2) . . ?
O8 U3 U1 37.10(15) . . ?
O8 U3 U2 105.31(15) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.6(2) . . ?
O8 U3 O17 145.5(2) . . ?
O6 U3 U1 85.3(2) . . ?
O6 U3 U2 91.6(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O18 85.3(3) . . ?
O6 U3 O5 174.3(4) . . ?
O6 U3 O17 88.4(4) . . ?
O9 U3 U1 106.18(16) . . ?
O9 U3 U2 37.19(16) . . ?
O9 U3 O18 142.9(2) . . ?
O9 U3 O17 71.9(3) . . ?
O18 U3 U1 110.07(16) . . ?
O18 U3 U2 176.9(2) . . ?
O18 U3 O17 71.2(3) . . ?
O5 U3 U1 99.9(3) . . ?
O5 U3 U2 92.5(3) . . ?
O5 U3 O7 94.0(3) . . ?
O5 U3 O8 89.9(3) . . ?
O5 U3 O9 90.8(3) . . ?
O5 U3 O18 90.6(3) . . ?
O5 U3 O17 86.5(4) . . ?
O17 U3 U1 173.4(3) . . ?
O17 U3 U2 109.06(19) . . ?
U2 O7 U1 138.4(3) . . ?
U2 O7 U3 110.2(2) . . ?
U3 O7 U1 110.1(2) . . ?
U3 O8 U1 106.6(2) . . ?
C1 O10 U1 130.6(6) . . ?
C19 O12 U1 141.5(6) . . ?
C19 O13 U2 133.8(5) . . ?
C37 O14 U2 92.5(5) . . ?
U1 O16 H16A 110.1 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 103.9 . . ?
C37 O15 U2 94.5(6) . . ?
U2 O9 U3 105.0(3) . . ?
C55 O18 U3 126.7(7) . . ?
O12 C19 O13 118.2(7) . . ?
O12 C19 C20 123.3(7) . . ?
O13 C19 C20 118.4(7) . . ?
C31 N3 C26 119.5(8) . . ?
C27 N3 C31 122.4(9) . . ?
C27 N3 C26 117.8(8) . . ?
C97 N26 C84 121.0(8) . . ?
C83 N26 C97 110.6(8) . . ?
C83 N26 C84 122.5(8) . . ?
C87 N29 C86 122.5(9) . . ?
C87 N29 C101 113.6(8) . . ?
C101 N29 C86 122.9(8) . . ?
C86 N28 C95 124.5(8) . . ?
C85 N28 C95 110.7(8) . . ?
C85 N28 C86 122.3(8) . . ?
C79 N38 C89 121.2(8) . . ?
C79 N38 C101 113.4(8) . . ?
C101 N38 C89 122.3(8) . . ?
C97 N33 C91 121.3(7) . . ?
C92 N33 C97 111.5(8) . . ?
C92 N33 C91 123.1(8) . . ?
C93 N34 C98 123.9(9) . . ?
C92 N34 C98 111.0(8) . . ?
C92 N34 C93 123.4(9) . . ?
C13 N1 C8 121.1(9) . . ?
C13 N1 C9 121.3(9) . . ?
C9 N1 C8 117.5(9) . . ?
C45 N5 C44 117.9(10) . . ?
C49 N5 C45 120.1(10) . . ?
C49 N5 C44 121.7(9) . . ?
C6 C5 C8 120.2(9) . . ?
C4 C5 C6 119.3(9) . . ?
C4 C5 C8 120.4(9) . . ?
C90 N32 C96 112.3(8) . . ?
C90 N32 C91 120.5(8) . . ?
C91 N32 C96 122.6(8) . . ?
C81 N24 C99 112.8(8) . . ?
C81 N24 C82 123.5(9) . . ?
C82 N24 C99 122.3(9) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.1 . . ?
H17A O17 H17B 104.3 . . ?
C22 C23 C26 119.3(9) . . ?
C24 C23 C22 119.5(8) . . ?
C24 C23 C26 121.1(9) . . ?
N28 C95 H95 110.8 . . ?
N28 C95 C96 104.0(7) . . ?
N31 C95 N28 114.4(8) . . ?
N31 C95 H95 110.8 . . ?
N31 C95 C96 105.7(8) . . ?
C96 C95 H95 110.8 . . ?
C93 N35 C99 122.9(9) . . ?
C94 N35 C93 121.0(9) . . ?
C94 N35 C99 113.0(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(8) . . ?
C21 C22 H22 119.5 . . ?
C79 N37 C80 121.1(9) . 7_678 ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 125.0(9) . 7_678 ?
C83 N25 C98 112.6(8) . . ?
C83 N25 C82 122.5(8) . . ?
C82 N25 C98 119.6(8) . . ?
C61 N14 C78 112.1(12) . . ?
C61 N14 C70 120.0(10) . . ?
C70 N14 C78 123.9(11) . . ?
C87 N30 C88 121.6(9) . 7_678 ?
C87 N30 C102 112.8(8) . . ?
C88 N30 C102 122.7(10) 7_678 . ?
C81 N23 C80 120.6(9) . . ?
C81 N23 C100 113.1(8) . . ?
C100 N23 C80 123.8(9) . . ?
C96 N27 C84 123.3(8) . . ?
C85 N27 C96 113.0(7) . . ?
C85 N27 C84 122.6(8) . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.3(8) . . ?
O14 C37 C38 121.5(8) . . ?
O15 C37 U2 59.2(5) . . ?
O15 C37 C38 118.1(8) . . ?
C38 C37 U2 174.7(7) . . ?
C52 N6 C53 118.4(10) . . ?
C95 N31 C89 126.2(8) . . ?
C90 N31 C95 111.5(8) . . ?
C90 N31 C89 121.4(8) . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(8) . . ?
C20 C21 H21 120.4 . . ?
N26 C97 H97 111.2 . . ?
N26 C97 C98 104.4(7) . . ?
N33 C97 N26 114.0(7) . . ?
N33 C97 H97 111.2 . . ?
N33 C97 C98 104.5(7) . . ?
C98 C97 H97 111.2 . . ?
C21 C20 C19 121.3(8) . . ?
C25 C20 C19 118.3(8) . . ?
C25 C20 C21 120.2(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
N28 C86 N29 113.4(7) . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C65 N18 C66 122.6(12) . 5_678 ?
C65 N18 C75 113.4(12) . . ?
C66 N18 C75 120.0(12) 5_678 . ?
C88 N36 C100 122.1(9) . . ?
C94 N36 C88 122.2(9) . . ?
C94 N36 C100 113.3(8) . . ?
C59 N11 C58 123.9(11) . . ?
C59 N11 C75 113.2(12) . 5_678 ?
C58 N11 C75 122.4(11) . 5_678 ?
C55 N7 C71 112.7(11) . . ?
C55 N7 C62 122.5(10) . . ?
C62 N7 C71 124.8(11) . . ?
C57 N9 C56 121.1(9) . . ?
C57 N9 C73 113.2(12) . . ?
C73 N9 C56 122.1(10) . . ?
C20 C25 H25 120.2 . . ?
C20 C25 C24 119.6(9) . . ?
C24 C25 H25 120.2 . . ?
C51 C50 C47 120.8(10) . . ?
C54 C50 C47 121.6(10) . . ?
C54 C50 C51 117.6(10) . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
N31 C89 N38 113.3(8) . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C57 N10 C58 121.0(10) . . ?
C57 N10 C74 112.8(11) . . ?
C58 N10 C74 123.5(11) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(9) . . ?
C7 C6 H6 120.3 . . ?
N34 C98 N25 113.3(8) . . ?
N34 C98 C97 103.6(8) . . ?
N34 C98 H98 112.2 . . ?
N25 C98 C97 102.6(8) . . ?
N25 C98 H98 112.2 . . ?
C97 C98 H98 112.2 . . ?
N5 C45 H45 120.0 . . ?
N5 C45 C46 120.1(11) . . ?
C46 C45 H45 120.0 . . ?
C69 N22 C71 111.6(12) . . ?
C69 N22 C70 120.4(11) . . ?
C70 N22 C71 122.6(12) . . ?
O26 C79 N38 126.4(9) . . ?
O26 C79 N37 126.8(10) . . ?
N37 C79 N38 106.8(8) . . ?
O28 C83 N26 122.9(10) . . ?
O28 C83 N25 127.8(10) . . ?
N25 C83 N26 109.3(9) . . ?
N6 C52 H52 117.0 . . ?
N6 C52 C51 125.9(12) . . ?
C51 C52 H52 117.0 . . ?
O27 C81 N24 124.4(10) . . ?
O27 C81 N23 127.7(10) . . ?
N23 C81 N24 107.9(9) . . ?
N37 C80 N23 115.4(8) 7_678 . ?
N37 C80 H80A 108.4 7_678 . ?
N37 C80 H80B 108.4 7_678 . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
O10 C1 C2 115.0(9) . . ?
O11 C1 O10 123.0(9) . . ?
O11 C1 C2 121.9(10) . . ?
C3 C2 C1 119.7(9) . . ?
C7 C2 C1 120.9(9) . . ?
C7 C2 C3 119.4(9) . . ?
C61 N13 C60 122.1(11) . . ?
C61 N13 C77 111.0(12) . . ?
C60 N13 C77 124.2(13) . . ?
N34 C93 H93A 109.1 . . ?
N34 C93 H93B 109.1 . . ?
N35 C93 N34 112.7(8) . . ?
N35 C93 H93A 109.1 . . ?
N35 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(10) . . ?
C47 C46 H46 119.4 . . ?
N32 C96 C95 102.5(7) . . ?
N32 C96 H96 112.1 . . ?
C95 C96 H96 112.1 . . ?
N27 C96 N32 114.3(7) . . ?
N27 C96 C95 103.1(7) . . ?
N27 C96 H96 112.1 . . ?
C63 N15 C78 112.2(12) . . ?
C63 N15 C62 124.0(11) . . ?
C62 N15 C78 121.4(11) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(10) . . ?
C13 C12 H12 120.1 . . ?
C12 C11 C14 119.7(10) . . ?
C10 C11 C12 118.3(10) . . ?
C10 C11 C14 121.9(10) . . ?
N5 C49 H49 118.4 . . ?
N5 C49 C48 123.2(10) . . ?
C48 C49 H49 118.4 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(10) . . ?
C4 C3 H3 119.3 . . ?
C65 N17 C64 119.9(11) . . ?
C65 N17 C76 111.3(12) . . ?
C76 N17 C64 123.8(12) . . ?
C23 C24 C25 120.5(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N1 C8 C5 114.5(7) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C5 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N3 C31 H31 121.1 . . ?
N3 C31 C30 117.9(9) . . ?
C30 C31 H31 121.1 . . ?
C43 C38 C37 120.8(9) . . ?
C43 C38 C39 119.9(9) . . ?
C39 C38 C37 119.3(9) . . ?
N14 C61 N13 108.3(10) . . ?
O21 C61 N14 127.1(14) . . ?
O21 C61 N13 124.6(13) . . ?
N24 C99 H99 111.7 . . ?
N24 C99 C100 102.0(8) . . ?
N35 C99 N24 114.9(9) . . ?
N35 C99 H99 111.7 . . ?
N35 C99 C100 104.0(8) . . ?
C100 C99 H99 111.7 . . ?
C46 C47 C50 121.2(10) . . ?
C46 C47 C48 116.7(11) . . ?
C48 C47 C50 122.1(11) . . ?
C50 C51 H51 121.6 . . ?
C52 C51 C50 116.8(11) . . ?
C52 C51 H51 121.6 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(9) . . ?
C74 N19 C66 124.4(12) . . ?
C67 N19 C74 111.5(12) . . ?
C67 N19 C66 123.5(11) . . ?
N29 C87 N30 107.5(9) . . ?
O30 C87 N29 127.8(11) . . ?
O30 C87 N30 124.4(11) . . ?
C35 N4 C34 116.7(11) . . ?
C55 N8 C56 123.6(9) . . ?
C55 N8 C72 111.2(11) . . ?
C72 N8 C56 121.6(10) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
N5 C44 C41 107.4(8) . . ?
H44A C44 H44B 108.5 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 120.0 . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.6(9) . . ?
C2 C7 H7 119.7 . . ?
C31 C30 H30 118.6 . . ?
C31 C30 C29 122.8(10) . . ?
C29 C30 H30 118.6 . . ?
O29 C85 N28 125.1(9) . . ?
O29 C85 N27 125.7(9) . . ?
N27 C85 N28 109.0(8) . . ?
N30 C88 N36 113.8(9) 7_678 . ?
N30 C88 H88A 108.8 7_678 . ?
N30 C88 H88B 108.8 7_678 . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C36 C32 C29 121.9(10) . . ?
C36 C32 C33 117.4(10) . . ?
C33 C32 C29 120.6(10) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 C42 120.5(10) . . ?
C38 C43 H43 119.8 . . ?
C69 N21 C72 111.6(13) . . ?
C69 N21 C68 124.4(12) . . ?
C72 N21 C68 124.0(13) . . ?
C59 N12 C60 125.2(11) . 5_678 ?
C59 N12 C76 110.5(12) . 5_678 ?
C76 N12 C60 121.6(11) 5_678 5_678 ?
C28 C29 C32 120.9(9) . . ?
C30 C29 C28 117.6(9) . . ?
C30 C29 C32 121.4(10) . . ?
N23 C100 N36 114.2(9) . . ?
N23 C100 C99 104.1(8) . . ?
N23 C100 H100 111.9 . . ?
N36 C100 C99 102.0(8) . . ?
N36 C100 H100 111.9 . . ?
C99 C100 H100 111.9 . . ?
N35 C94 N36 107.4(9) . . ?
O33 C94 N35 126.4(10) . . ?
O33 C94 N36 126.2(10) . . ?
O20 C59 N11 127.8(13) . . ?
O20 C59 N12 121.5(13) . . ?
N11 C59 N12 110.7(12) . . ?
C63 N16 C77 111.9(11) . . ?
C63 N16 C64 118.0(10) . . ?
C64 N16 C77 122.2(12) . . ?
N6 C53 H53 119.7 . . ?
C54 C53 N6 120.7(11) . . ?
C54 C53 H53 119.7 . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 104.0(8) . . ?
N38 C101 N29 115.1(8) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 102.4(8) . . ?
C102 C101 H101 111.6 . . ?
O31 C90 N32 126.3(10) . . ?
O31 C90 N31 125.8(9) . . ?
N32 C90 N31 107.9(7) . . ?
N9 C56 N8 113.5(9) . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 113.0(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N3 C27 C28 119.7(9) . . ?
N3 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N33 C91 N32 113.1(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N1 C13 C12 120.5(10) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N3 C26 C23 113.7(8) . . ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
C23 C26 H26A 108.8 . . ?
C23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C42 C41 C44 120.0(10) . . ?
C40 C41 C42 118.6(10) . . ?
C40 C41 C44 121.3(10) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
C50 C54 H54 119.7 . . ?
C53 C54 C50 120.7(11) . . ?
C53 C54 H54 119.7 . . ?
O18 C55 N7 125.9(13) . . ?
O18 C55 N8 125.9(12) . . ?
N8 C55 N7 108.2(10) . . ?
C15 C14 C11 119.8(12) . . ?
C18 C14 C11 121.4(11) . . ?
C18 C14 C15 118.7(12) . . ?
O19 C57 N9 124.1(12) . . ?
O19 C57 N10 128.8(12) . . ?
N10 C57 N9 107.0(11) . . ?
C67 N20 C73 113.7(12) . . ?
C67 N20 C68 122.5(11) . . ?
C68 N20 C73 123.2(12) . . ?
N37 C102 N30 114.5(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 111.8 . . ?
N30 C102 C101 102.1(8) . . ?
N30 C102 H102 111.8 . . ?
C101 C102 H102 111.8 . . ?
N1 C9 C10 120.3(11) . . ?
N1 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O32 C92 N33 125.0(10) . . ?
O32 C92 N34 125.9(10) . . ?
N33 C92 N34 109.1(9) . . ?
N7 C71 N22 115.5(11) . . ?
N7 C71 H71 111.3 . . ?
N7 C71 C72 102.9(10) . . ?
N22 C71 H71 111.3 . . ?
N22 C71 C72 103.9(11) . . ?
C72 C71 H71 111.3 . . ?
N13 C60 N12 113.7(10) . 5_678 ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
N12 C60 H60A 108.8 5_678 . ?
N12 C60 H60B 108.8 5_678 . ?
H60A C60 H60B 107.7 . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.2(12) . . ?
C35 C36 H36 121.4 . . ?
N9 C73 H73 110.6 . . ?
N9 C73 C74 103.0(10) . . ?
N20 C73 N9 117.4(11) . . ?
N20 C73 H73 110.6 . . ?
N20 C73 C74 103.9(10) . . ?
C74 C73 H73 110.6 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(11) . . ?
C34 C33 H33 120.3 . . ?
N13 C77 N16 113.6(10) . . ?
N13 C77 H77 111.3 . . ?
N13 C77 C78 105.4(12) . . ?
N16 C77 H77 111.3 . . ?
N16 C77 C78 103.7(10) . . ?
C78 C77 H77 111.3 . . ?
O25 C63 N15 123.5(14) . . ?
O25 C63 N16 128.8(14) . . ?
N16 C63 N15 107.5(10) . . ?
O24 C65 N18 126.9(14) . . ?
O24 C65 N17 125.4(14) . . ?
N18 C65 N17 107.6(12) . . ?
N24 C82 N25 113.3(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N14 C78 N15 114.4(11) . . ?
N14 C78 C77 102.4(10) . . ?
N14 C78 H78 112.0 . . ?
N15 C78 C77 103.4(10) . . ?
N15 C78 H78 112.0 . . ?
C77 C78 H78 112.0 . . ?
N4 C34 C33 123.3(12) . . ?
N4 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C16 N2 C17 116.2(12) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.1(10) . . ?
C40 C39 H39 120.4 . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.9(14) . . ?
C16 C15 H15 121.6 . . ?
C49 C48 C47 118.7(11) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
N22 C69 N21 107.7(12) . . ?
O22 C69 N22 127.9(15) . . ?
O22 C69 N21 124.3(14) . . ?
C41 C40 C39 122.1(11) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
N16 C64 N17 113.0(10) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
N10 C58 N11 114.5(10) . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
N10 C74 N19 114.5(11) . . ?
N10 C74 C73 103.7(10) . . ?
N10 C74 H74 111.8 . . ?
N19 C74 C73 102.5(11) . . ?
N19 C74 H74 111.8 . . ?
C73 C74 H74 111.8 . . ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
N22 C70 N14 114.1(10) . . ?
N22 C70 H70A 108.7 . . ?
N22 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N18 C66 N19 113.3(11) 5_678 . ?
N18 C66 H66A 108.9 5_678 . ?
N18 C66 H66B 108.9 5_678 . ?
N19 C66 H66A 108.9 . . ?
N19 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N18 C75 N11 115.5(10) . 5_678 ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 103.0(10) . . ?
N11 C75 H75 112.1 5_678 . ?
N11 C75 C76 101.2(11) 5_678 . ?
C76 C75 H75 112.1 . . ?
C14 C18 H18 120.3 . . ?
C14 C18 C17 119.4(15) . . ?
C17 C18 H18 120.3 . . ?
O23 C67 N19 124.1(14) . . ?
O23 C67 N20 127.7(14) . . ?
N20 C67 N19 108.2(12) . . ?
N4 C35 C36 125.9(13) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N7 C62 N15 116.7(10) . . ?
N7 C62 H62A 108.1 . . ?
N7 C62 H62B 108.1 . . ?
N15 C62 H62A 108.1 . . ?
N15 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
N17 C76 N12 114.2(11) . 5_678 ?
N17 C76 C75 103.9(10) . . ?
N17 C76 H76 111.3 . . ?
N12 C76 C75 104.2(10) 5_678 . ?
N12 C76 H76 111.3 5_678 . ?
C75 C76 H76 111.3 . . ?
N8 C72 C71 103.7(11) . . ?
N8 C72 H72 111.0 . . ?
N21 C72 N8 115.9(10) . . ?
N21 C72 C71 103.6(11) . . ?
N21 C72 H72 111.0 . . ?
C71 C72 H72 111.0 . . ?
N2 C17 C18 122.9(17) . . ?
N2 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
N21 C68 H68A 108.0 . . ?
N21 C68 H68B 108.0 . . ?
N20 C68 N21 117.1(10) . . ?
N20 C68 H68A 108.0 . . ?
N20 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
N2 C16 C15 125.8(15) . . ?
N2 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?

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 4.9(16) . . . . ?
U1 O10 C1 C2 -178.3(6) . . . . ?
U1 O12 C19 O13 -33.8(13) . . . . ?
U1 O12 C19 C20 149.6(7) . . . . ?
U2 O13 C19 O12 -31.4(12) . . . . ?
U2 O13 C19 C20 145.3(7) . . . . ?
U2 O14 C37 O15 -3.6(9) . . . . ?
U2 O14 C37 C38 174.7(7) . . . . ?
U2 O15 C37 O14 3.7(9) . . . . ?
U2 O15 C37 C38 -174.7(7) . . . . ?
U3 O18 C55 N7 -90.4(13) . . . . ?
U3 O18 C55 N8 89.2(13) . . . . ?
O10 C1 C2 C3 -175.2(9) . . . . ?
O10 C1 C2 C7 5.6(14) . . . . ?
O12 C19 C20 C21 155.9(9) . . . . ?
O12 C19 C20 C25 -29.8(12) . . . . ?
O13 C19 C20 C21 -20.6(12) . . . . ?
O13 C19 C20 C25 153.6(8) . . . . ?
O14 C37 C38 C43 -1.6(14) . . . . ?
O14 C37 C38 C39 179.3(10) . . . . ?
O15 C37 C38 C43 176.7(10) . . . . ?
O15 C37 C38 C39 -2.4(14) . . . . ?
C19 C20 C25 C24 -172.5(9) . . . . ?
O11 C1 C2 C3 1.6(16) . . . . ?
O11 C1 C2 C7 -177.5(11) . . . . ?
N3 C31 C30 C29 3.0(17) . . . . ?
N26 C97 C98 N34 -121.6(8) . . . . ?
N26 C97 C98 N25 -3.5(9) . . . . ?
N29 C101 C102 N37 122.1(8) . . . . ?
N29 C101 C102 N30 2.6(9) . . . . ?
N28 C95 N31 C89 -78.7(12) . . . . ?
N28 C95 N31 C90 112.3(9) . . . . ?
N28 C95 C96 N32 -117.3(7) . . . . ?
N28 C95 C96 N27 1.6(9) . . . . ?
N38 C101 C102 N37 1.9(9) . . . . ?
N38 C101 C102 N30 -117.5(8) . . . . ?
N33 C97 C98 N34 -1.5(10) . . . . ?
N33 C97 C98 N25 116.6(8) . . . . ?
N5 C45 C46 C47 -1.5(17) . . . . ?
N5 C49 C48 C47 -2.2(17) . . . . ?
N5 C44 C41 C42 103.1(12) . . . . ?
N5 C44 C41 C40 -74.6(14) . . . . ?
C5 C6 C7 C2 -2.0(15) . . . . ?
N24 C99 C100 N23 -0.6(10) . . . . ?
N24 C99 C100 N36 -119.6(9) . . . . ?
C23 C22 C21 C20 -3.0(14) . . . . ?
C95 N28 C86 N29 -84.0(11) . . . . ?
C95 N28 C85 O29 -171.9(9) . . . . ?
C95 N28 C85 N27 3.7(10) . . . . ?
C95 N31 C89 N38 83.6(12) . . . . ?
C95 N31 C90 O31 176.6(10) . . . . ?
C95 N31 C90 N32 -1.4(11) . . . . ?
N35 C99 C100 N23 119.2(9) . . . . ?
N35 C99 C100 N36 0.2(10) . . . . ?
C22 C23 C24 C25 0.3(15) . . . . ?
C22 C23 C26 N3 -78.5(12) . . . . ?
C22 C21 C20 C19 174.9(8) . . . . ?
C22 C21 C20 C25 0.8(14) . . . . ?
C37 C38 C43 C42 179.1(10) . . . . ?
C37 C38 C39 C40 179.2(11) . . . . ?
N6 C52 C51 C50 -3.4(18) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N31 C95 C96 N32 3.5(9) . . . . ?
N31 C95 C96 N27 122.4(8) . . . . ?
C21 C20 C25 C24 1.8(14) . . . . ?
C97 N26 C83 O28 -174.7(9) . . . . ?
C97 N26 C83 N25 5.0(10) . . . . ?
C97 N26 C84 N27 -86.1(10) . . . . ?
C97 N33 C91 N32 78.9(11) . . . . ?
C97 N33 C92 O32 175.3(10) . . . . ?
C97 N33 C92 N34 -5.3(12) . . . . ?
C20 C25 C24 C23 -2.4(15) . . . . ?
C86 N29 C87 O30 5.4(15) . . . . ?
C86 N29 C87 N30 -168.8(8) . . . . ?
C86 N29 C101 N38 -81.9(10) . . . . ?
C86 N29 C101 C102 167.0(8) . . . . ?
C86 N28 C95 N31 79.4(11) . . . . ?
C86 N28 C95 C96 -165.9(8) . . . . ?
C86 N28 C85 O29 -8.9(15) . . . . ?
C86 N28 C85 N27 166.8(8) . . . . ?
N18 C75 C76 N17 0.7(12) . . . . ?
N18 C75 C76 N12 120.6(10) . . . 5_678 ?
N11 C75 C76 N17 -119.1(10) 5_678 . . . ?
N11 C75 C76 N12 0.8(12) 5_678 . . 5_678 ?
N7 C71 C72 N8 10.3(12) . . . . ?
N7 C71 C72 N21 131.7(10) . . . . ?
N9 C73 C74 N10 1.2(12) . . . . ?
N9 C73 C74 N19 120.6(10) . . . . ?
C50 C47 C48 C49 -177.0(10) . . . . ?
C89 N38 C79 O26 -13.1(15) . . . . ?
C89 N38 C79 N37 164.6(8) . . . . ?
C89 N38 C101 N29 84.0(11) . . . . ?
C89 N38 C101 C102 -164.0(8) . . . . ?
C89 N31 C90 O31 7.0(16) . . . . ?
C89 N31 C90 N32 -171.0(8) . . . . ?
C6 C5 C8 N1 80.7(12) . . . . ?
C6 C5 C4 C3 -0.3(15) . . . . ?
C98 N34 C93 N35 -81.5(12) . . . . ?
C98 N34 C92 O32 -176.4(11) . . . . ?
C98 N34 C92 N33 4.2(12) . . . . ?
C98 N25 C83 N26 -7.6(11) . . . . ?
C98 N25 C83 O28 172.1(9) . . . . ?
C98 N25 C82 N24 89.4(11) . . . . ?
C45 N5 C49 C48 0.4(16) . . . . ?
C45 N5 C44 C41 92.5(11) . . . . ?
C45 C46 C47 C50 178.8(10) . . . . ?
C45 C46 C47 C48 -0.3(16) . . . . ?
N22 C71 C72 N8 -110.5(10) . . . . ?
N22 C71 C72 N21 10.9(12) . . . . ?
C79 N38 C89 N31 116.7(9) . . . . ?
C79 N38 C101 N29 -115.8(9) . . . . ?
C79 N38 C101 C102 -3.8(10) . . . . ?
C79 N37 C102 N30 111.1(10) . . . . ?
C79 N37 C102 C101 0.4(10) . . . . ?
C83 N26 C97 N33 -113.9(8) . . . . ?
C83 N26 C97 C98 -0.6(9) . . . . ?
C83 N26 C84 N27 123.4(9) . . . . ?
C83 N25 C98 N34 117.9(9) . . . . ?
C83 N25 C98 C97 6.9(10) . . . . ?
C83 N25 C82 N24 -118.2(10) . . . . ?
C52 N6 C53 C54 -1.2(18) . . . . ?
C81 N24 C99 N35 -113.3(10) . . . . ?
C81 N24 C99 C100 -1.4(11) . . . . ?
C81 N24 C82 N25 111.5(11) . . . . ?
C81 N23 C80 N37 -116.2(11) . . . 7_678 ?
C81 N23 C100 N36 112.9(10) . . . . ?
C81 N23 C100 C99 2.5(12) . . . . ?
C80 N37 C79 N38 -172.5(8) 7_678 . . . ?
C80 N37 C79 O26 5.1(15) 7_678 . . . ?
C80 N37 C102 N30 -79.6(12) 7_678 . . . ?
C80 N37 C102 C101 169.8(9) 7_678 . . . ?
C80 N23 C81 O27 13.4(17) . . . . ?
C80 N23 C81 N24 -166.2(9) . . . . ?
C80 N23 C100 N36 -85.0(12) . . . . ?
C80 N23 C100 C99 164.6(9) . . . . ?
C1 C2 C3 C4 179.3(10) . . . . ?
C1 C2 C7 C6 -178.6(9) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
N13 C77 C78 N14 -7.9(11) . . . . ?
N13 C77 C78 N15 -127.1(10) . . . . ?
C93 N34 C98 N25 82.3(12) . . . . ?
C93 N34 C98 C97 -167.3(9) . . . . ?
C93 N34 C92 O32 -10.5(18) . . . . ?
C93 N34 C92 N33 170.1(9) . . . . ?
C93 N35 C99 N24 -86.1(12) . . . . ?
C93 N35 C99 C100 163.3(9) . . . . ?
C93 N35 C94 O33 15.5(18) . . . . ?
C93 N35 C94 N36 -165.9(9) . . . . ?
C46 C47 C48 C49 2.1(16) . . . . ?
C96 N32 C90 O31 -174.0(10) . . . . ?
C96 N32 C90 N31 4.0(11) . . . . ?
C96 N32 C91 N33 -85.7(10) . . . . ?
C96 C95 N31 C89 167.5(8) . . . . ?
C96 C95 N31 C90 -1.5(10) . . . . ?
C96 N27 C85 O29 173.0(9) . . . . ?
C96 N27 C85 N28 -2.6(11) . . . . ?
C96 N27 C84 N26 78.1(11) . . . . ?
C12 C11 C10 C9 2(2) . . . . ?
C12 C11 C14 C15 -158.1(11) . . . . ?
C12 C11 C14 C18 18.4(17) . . . . ?
C11 C12 C13 N1 -0.5(17) . . . . ?
C11 C10 C9 N1 -1(2) . . . . ?
C11 C14 C15 C16 174.6(11) . . . . ?
C11 C14 C18 C17 -174.0(12) . . . . ?
C49 N5 C45 C46 1.5(16) . . . . ?
C49 N5 C44 C41 -81.5(12) . . . . ?
C42 C41 C40 C39 -1(2) . . . . ?
C3 C2 C7 C6 2.2(15) . . . . ?
C24 C23 C22 C21 2.4(14) . . . . ?
C24 C23 C26 N3 104.6(11) . . . . ?
C8 N1 C13 C12 -174.3(9) . . . . ?
C8 N1 C9 C10 175.0(12) . . . . ?
C8 C5 C6 C7 177.8(9) . . . . ?
C8 C5 C4 C3 -177.1(9) . . . . ?
C31 N3 C27 C28 -2.5(16) . . . . ?
C31 N3 C26 C23 -53.0(13) . . . . ?
C31 C30 C29 C28 -4.4(17) . . . . ?
C31 C30 C29 C32 172.0(10) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C61 N14 C78 N15 120.9(12) . . . . ?
C61 N14 C78 C77 9.8(12) . . . . ?
C61 N14 C70 N22 -127.1(12) . . . . ?
C61 N13 C60 N12 116.4(13) . . . 5_678 ?
C61 N13 C77 N16 -108.9(13) . . . . ?
C61 N13 C77 C78 3.9(13) . . . . ?
C99 N24 C81 O27 -176.6(10) . . . . ?
C99 N24 C81 N23 3.0(12) . . . . ?
C99 N24 C82 N25 -83.1(12) . . . . ?
C99 N35 C93 N34 86.0(12) . . . . ?
C99 N35 C94 O33 176.1(11) . . . . ?
C99 N35 C94 N36 -5.3(13) . . . . ?
C47 C50 C51 C52 177.5(10) . . . . ?
C47 C50 C54 C53 -175.9(11) . . . . ?
C51 C50 C47 C46 -41.9(15) . . . . ?
C51 C50 C47 C48 137.1(11) . . . . ?
C51 C50 C54 C53 -0.1(18) . . . . ?
C87 N29 C86 N28 -109.4(10) . . . . ?
C87 N29 C101 N38 109.3(9) . . . . ?
C87 N29 C101 C102 -1.8(10) . . . . ?
C87 N30 C102 N37 -114.9(9) . . . . ?
C87 N30 C102 C101 -2.9(10) . . . . ?
C44 N5 C45 C46 -172.6(10) . . . . ?
C44 N5 C49 C48 174.3(10) . . . . ?
C44 C41 C40 C39 176.3(12) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C4 C5 C8 N1 -102.5(12) . . . . ?
C7 C2 C3 C4 -1.5(16) . . . . ?
C85 N28 C95 N31 -118.0(9) . . . . ?
C85 N28 C95 C96 -3.3(10) . . . . ?
C85 N28 C86 N29 115.3(10) . . . . ?
C85 N27 C96 N32 110.9(9) . . . . ?
C85 N27 C96 C95 0.5(10) . . . . ?
C85 N27 C84 N26 -114.9(9) . . . . ?
C88 N30 C87 N29 163.3(9) 7_678 . . . ?
C88 N30 C87 O30 -11.1(15) 7_678 . . . ?
C88 N30 C102 N37 84.0(11) 7_678 . . . ?
C88 N30 C102 C101 -164.0(9) 7_678 . . . ?
C88 N36 C100 N23 82.0(12) . . . . ?
C88 N36 C100 C99 -166.4(9) . . . . ?
C88 N36 C94 N35 168.4(10) . . . . ?
C88 N36 C94 O33 -13.0(19) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C43 C42 C41 C44 -178.0(11) . . . . ?
C43 C42 C41 C40 -0.3(18) . . . . ?
C43 C38 C39 C40 0.1(18) . . . . ?
C29 C28 C27 N3 1.0(17) . . . . ?
C29 C32 C36 C35 -175.1(11) . . . . ?
C29 C32 C33 C34 176.6(11) . . . . ?
C100 N23 C81 O27 176.2(11) . . . . ?
C100 N23 C81 N24 -3.4(12) . . . . ?
C100 N23 C80 N37 83.0(13) . . . 7_678 ?
C100 N36 C88 N30 -82.0(14) . . . 7_678 ?
C100 N36 C94 N35 5.4(13) . . . . ?
C100 N36 C94 O33 -175.9(11) . . . . ?
C94 N35 C93 N34 -115.3(11) . . . . ?
C94 N35 C99 N24 113.7(10) . . . . ?
C94 N35 C99 C100 3.1(12) . . . . ?
C94 N36 C88 N30 116.5(12) . . . 7_678 ?
C94 N36 C100 N23 -115.1(10) . . . . ?
C94 N36 C100 C99 -3.4(12) . . . . ?
C59 N11 C58 N10 -109.7(14) . . . . ?
N16 C77 C78 N14 111.7(10) . . . . ?
N16 C77 C78 N15 -7.5(12) . . . . ?
C53 N6 C52 C51 3.1(19) . . . . ?
C101 N29 C86 N28 82.8(11) . . . . ?
C101 N29 C87 O30 174.2(10) . . . . ?
C101 N29 C87 N30 0.1(11) . . . . ?
C101 N38 C89 N31 -84.6(11) . . . . ?
C101 N38 C79 O26 -173.5(9) . . . . ?
C101 N38 C79 N37 4.1(11) . . . . ?
C90 N32 C96 C95 -4.7(10) . . . . ?
C90 N32 C96 N27 -115.4(9) . . . . ?
C90 N32 C91 N33 120.2(9) . . . . ?
C90 N31 C89 N38 -108.5(10) . . . . ?
C56 N9 C57 O19 12.7(19) . . . . ?
C56 N9 C57 N10 -164.1(11) . . . . ?
C56 N9 C73 N20 -85.5(15) . . . . ?
C56 N9 C73 C74 161.1(11) . . . . ?
C56 N8 C55 O18 -13.4(17) . . . . ?
C56 N8 C55 N7 166.3(10) . . . . ?
C56 N8 C72 N21 76.5(16) . . . . ?
C56 N8 C72 C71 -170.7(10) . . . . ?
C84 N26 C97 N33 92.3(10) . . . . ?
C84 N26 C97 C98 -154.3(8) . . . . ?
C84 N26 C83 O28 -21.4(14) . . . . ?
C84 N26 C83 N25 158.2(8) . . . . ?
C84 N27 C96 N32 -81.0(11) . . . . ?
C84 N27 C96 C95 168.6(8) . . . . ?
C84 N27 C85 O29 4.8(15) . . . . ?
C84 N27 C85 N28 -170.8(8) . . . . ?
C27 N3 C31 C30 0.6(16) . . . . ?
C27 N3 C26 C23 132.8(10) . . . . ?
C27 C28 C29 C30 2.3(17) . . . . ?
C27 C28 C29 C32 -174.1(10) . . . . ?
C91 N33 C97 N26 -84.5(10) . . . . ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 O32 17.8(17) . . . . ?
C91 N33 C92 N34 -162.8(9) . . . . ?
C91 N32 C96 C95 -160.6(8) . . . . ?
C91 N32 C96 N27 88.6(10) . . . . ?
C91 N32 C90 O31 -17.4(15) . . . . ?
C91 N32 C90 N31 160.5(8) . . . . ?
C13 N1 C8 C5 -54.1(14) . . . . ?
C13 N1 C9 C10 -2(2) . . . . ?
C13 C12 C11 C10 -1.8(17) . . . . ?
C13 C12 C11 C14 174.0(10) . . . . ?
C26 N3 C31 C30 -173.3(10) . . . . ?
C26 N3 C27 C28 171.4(10) . . . . ?
C26 C23 C22 C21 -174.5(9) . . . . ?
C26 C23 C24 C25 177.1(9) . . . . ?
C41 C42 C43 C38 1.9(18) . . . . ?
C10 C11 C14 C15 17.5(17) . . . . ?
C10 C11 C14 C18 -166.0(13) . . . . ?
C54 C50 C47 C46 133.8(12) . . . . ?
C54 C50 C47 C48 -47.2(16) . . . . ?
C54 C50 C51 C52 1.7(16) . . . . ?
C55 N7 C71 N22 105.6(13) . . . . ?
C55 N7 C71 C72 -6.8(13) . . . . ?
C55 N7 C62 N15 -109.3(13) . . . . ?
C55 N8 C56 N9 122.5(11) . . . . ?
C55 N8 C72 N21 -124.0(13) . . . . ?
C55 N8 C72 C71 -11.2(13) . . . . ?
C14 C11 C10 C9 -173.3(12) . . . . ?
C14 C15 C16 N2 2(2) . . . . ?
C14 C18 C17 N2 -3(2) . . . . ?
C57 N9 C56 N8 -114.0(12) . . . . ?
C57 N9 C73 N20 115.7(13) . . . . ?
C57 N9 C73 C74 2.3(13) . . . . ?
C57 N10 C58 N11 108.8(13) . . . . ?
C57 N10 C74 N19 -115.2(13) . . . . ?
C57 N10 C74 C73 -4.4(13) . . . . ?
N20 C73 C74 N10 -121.8(10) . . . . ?
N20 C73 C74 N19 -2.4(12) . . . . ?
C102 N37 C79 N38 -2.7(11) . . . . ?
C102 N37 C79 O26 175.0(10) . . . . ?
C102 N30 C87 N29 1.9(11) . . . . ?
C102 N30 C87 O30 -172.5(9) . . . . ?
C9 N1 C8 C5 129.2(11) . . . . ?
C9 N1 C13 C12 2.2(17) . . . . ?
C92 N33 C97 N26 117.6(9) . . . . ?
C92 N33 C97 C98 4.2(10) . . . . ?
C92 N33 C91 N32 -125.8(10) . . . . ?
C92 N34 C98 N25 -111.9(10) . . . . ?
C92 N34 C98 C97 -1.5(11) . . . . ?
C92 N34 C93 N35 114.4(11) . . . . ?
C71 N7 C55 O18 179.8(10) . . . . ?
C71 N7 C55 N8 0.0(13) . . . . ?
C71 N7 C62 N15 73.0(16) . . . . ?
C71 N22 C69 O22 -178.7(12) . . . . ?
C71 N22 C69 N21 -2.0(13) . . . . ?
C71 N22 C70 N14 -85.3(15) . . . . ?
C60 N13 C61 N14 164.2(10) . . . . ?
C60 N13 C61 O21 -18.0(18) . . . . ?
C60 N13 C77 N16 89.5(14) . . . . ?
C60 N13 C77 C78 -157.7(11) . . . . ?
C60 N12 C59 O20 -14(2) 5_678 . . . ?
C60 N12 C59 N11 164.1(12) 5_678 . . . ?
C36 C32 C29 C28 -160.3(12) . . . . ?
C36 C32 C29 C30 23.5(16) . . . . ?
C36 C32 C33 C34 0.2(18) . . . . ?
C73 N9 C56 N8 88.9(14) . . . . ?
C73 N9 C57 O19 171.7(12) . . . . ?
C73 N9 C57 N10 -5.1(14) . . . . ?
C73 N20 C67 O23 -176.2(11) . . . . ?
C73 N20 C67 N19 3.5(14) . . . . ?
C73 N20 C68 N21 -76.6(17) . . . . ?
C33 C32 C29 C28 23.5(16) . . . . ?
C33 C32 C29 C30 -152.8(11) . . . . ?
C33 C32 C36 C35 1.3(19) . . . . ?
C77 N13 C61 N14 2.2(13) . . . . ?
C77 N13 C61 O21 -180.0(11) . . . . ?
C77 N13 C60 N12 -84.0(15) . . . 5_678 ?
C77 N16 C63 O25 173.3(14) . . . . ?
C77 N16 C63 N15 -11.0(15) . . . . ?
C77 N16 C64 N17 79.7(16) . . . . ?
C63 N15 C78 N14 -109.0(14) . . . . ?
C63 N15 C78 C77 1.6(13) . . . . ?
C63 N15 C62 N7 116.6(14) . . . . ?
C63 N16 C77 N13 125.4(13) . . . . ?
C63 N16 C77 C78 11.6(14) . . . . ?
C63 N16 C64 N17 -133.8(12) . . . . ?
C65 N18 C75 N11 114.3(13) . . . 5_678 ?
C65 N18 C75 C76 5.0(14) . . . . ?
C65 N17 C64 N16 126.6(13) . . . . ?
C65 N17 C76 N12 -118.8(12) . . . 5_678 ?
C65 N17 C76 C75 -5.9(13) . . . . ?
C82 N24 C81 O27 -9.9(16) . . . . ?
C82 N24 C81 N23 169.7(9) . . . . ?
C82 N24 C99 N35 79.9(12) . . . . ?
C82 N24 C99 C100 -168.3(9) . . . . ?
C82 N25 C98 N34 -87.2(10) . . . . ?
C82 N25 C98 C97 161.8(8) . . . . ?
C82 N25 C83 N26 -161.7(8) . . . . ?
C82 N25 C83 O28 18.0(16) . . . . ?
C78 N14 C61 O21 174.3(11) . . . . ?
C78 N14 C61 N13 -7.9(13) . . . . ?
C78 N14 C70 N22 77.5(16) . . . . ?
C78 N15 C63 O25 -178.4(13) . . . . ?
C78 N15 C63 N16 5.6(15) . . . . ?
C78 N15 C62 N7 -82.5(15) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C39 C38 C43 C42 -1.8(17) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C69 N22 C71 N7 -117.7(13) . . . . ?
C69 N22 C71 C72 -5.9(13) . . . . ?
C69 N22 C70 N14 122.8(13) . . . . ?
C69 N21 C72 N8 99.8(14) . . . . ?
C69 N21 C72 C71 -13.1(13) . . . . ?
C69 N21 C68 N20 -97.3(15) . . . . ?
C64 N17 C65 O24 -19(2) . . . . ?
C64 N17 C65 N18 164.9(12) . . . . ?
C64 N17 C76 N12 86.5(15) . . . 5_678 ?
C64 N17 C76 C75 -160.6(12) . . . . ?
C64 N16 C77 N13 -86.2(16) . . . . ?
C64 N16 C77 C78 160.0(11) . . . . ?
C64 N16 C63 O25 24(2) . . . . ?
C64 N16 C63 N15 -160.7(11) . . . . ?
C58 N11 C59 O20 3(2) . . . . ?
C58 N11 C59 N12 -175.5(10) . . . . ?
C58 N10 C57 O19 -9(2) . . . . ?
C58 N10 C57 N9 167.9(11) . . . . ?
C58 N10 C74 N19 83.4(16) . . . . ?
C58 N10 C74 C73 -165.8(11) . . . . ?
C74 N10 C57 O19 -170.7(12) . . . . ?
C74 N10 C57 N9 5.9(14) . . . . ?
C74 N10 C58 N11 -91.3(14) . . . . ?
C74 N19 C66 N18 80.9(16) . . . 5_678 ?
C74 N19 C67 O23 174.6(11) . . . . ?
C74 N19 C67 N20 -5.1(14) . . . . ?
C70 N14 C61 O21 16.2(19) . . . . ?
C70 N14 C61 N13 -166.0(11) . . . . ?
C70 N14 C78 N15 -81.9(15) . . . . ?
C70 N14 C78 C77 166.9(11) . . . . ?
C70 N22 C71 N7 88.2(15) . . . . ?
C70 N22 C71 C72 -159.9(11) . . . . ?
C70 N22 C69 O22 -24(2) . . . . ?
C70 N22 C69 N21 152.7(11) . . . . ?
C66 N18 C65 O24 17(2) 5_678 . . . ?
C66 N18 C65 N17 -166.4(11) 5_678 . . . ?
C66 N18 C75 N11 -87.5(15) 5_678 . . 5_678 ?
C66 N18 C75 C76 163.2(11) 5_678 . . . ?
C66 N19 C74 N10 -72.1(16) . . . . ?
C66 N19 C74 C73 176.3(11) . . . . ?
C66 N19 C67 O23 2.7(19) . . . . ?
C66 N19 C67 N20 -177.0(11) . . . . ?
C75 N18 C65 O24 174.7(13) . . . . ?
C75 N18 C65 N17 -8.8(15) . . . . ?
C75 N11 C59 O20 175.0(11) 5_678 . . . ?
C75 N11 C59 N12 -3.4(14) 5_678 . . . ?
C75 N11 C58 N10 78.9(14) 5_678 . . . ?
C18 C14 C15 C16 -2.0(18) . . . . ?
C67 N19 C74 N10 116.1(13) . . . . ?
C67 N19 C74 C73 4.6(13) . . . . ?
C67 N19 C66 N18 -108.3(14) . . . 5_678 ?
C67 N20 C73 N9 -113.5(13) . . . . ?
C67 N20 C73 C74 -0.6(13) . . . . ?
C67 N20 C68 N21 112.8(14) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C62 N7 C55 O18 1.7(17) . . . . ?
C62 N7 C55 N8 -178.0(10) . . . . ?
C62 N7 C71 N22 -76.5(15) . . . . ?
C62 N7 C71 C72 171.1(11) . . . . ?
C62 N15 C63 O25 -16(2) . . . . ?
C62 N15 C63 N16 168.1(12) . . . . ?
C62 N15 C78 N14 88.1(14) . . . . ?
C62 N15 C78 C77 -161.4(11) . . . . ?
C76 N17 C65 O24 -174.4(12) . . . . ?
C76 N17 C65 N18 9.2(14) . . . . ?
C76 N17 C64 N16 -80.8(17) . . . . ?
C76 N12 C59 O20 -175.8(11) 5_678 . . . ?
C76 N12 C59 N11 2.7(14) 5_678 . . . ?
C72 N8 C56 N9 -80.6(13) . . . . ?
C72 N8 C55 O18 -172.4(10) . . . . ?
C72 N8 C55 N7 7.3(12) . . . . ?
C72 N21 C69 N22 9.8(13) . . . . ?
C72 N21 C69 O22 -173.3(11) . . . . ?
C72 N21 C68 N20 85.3(16) . . . . ?
C17 N2 C16 C15 -2(2) . . . . ?
C68 N21 C69 N22 -167.9(11) . . . . ?
C68 N21 C69 O22 9.0(19) . . . . ?
C68 N21 C72 N8 -82.5(16) . . . . ?
C68 N21 C72 C71 164.7(11) . . . . ?
C68 N20 C73 N9 75.2(16) . . . . ?
C68 N20 C73 C74 -171.8(11) . . . . ?
C68 N20 C67 O23 -5(2) . . . . ?
C68 N20 C67 N19 174.8(11) . . . . ?
C16 N2 C17 C18 2(2) . . . . ?

_smtbx_masks_special_details     ?
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 -0.839 0.250 1072.5 260.6 ?
2 0.000 -0.713 0.750 1072.5 260.2 ?
3 0.188 0.333 0.187 54.4 25.1 ?
4 0.188 0.667 0.687 54.4 28.7 ?
5 0.500 -0.206 0.750 1072.5 260.2 ?
6 0.500 0.119 0.250 1072.5 260.6 ?
7 0.312 0.167 0.813 54.4 27.0 ?
8 0.312 0.833 0.313 54.4 23.4 ?
9 0.688 0.167 0.687 54.4 28.7 ?
10 0.688 0.833 0.187 54.4 25.1 ?
11 0.812 0.333 0.313 54.4 23.4 ?
12 0.812 0.667 0.813 54.4 27.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_280K_B1 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16A . Please Check
D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_280K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 21 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_280K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 0.63Ang From U3 -2.52 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT973_U3bcbpy3CB8_280K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.69 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_210K_B
_database_code_depnum_ccdc_archive 'CCDC 2218694'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.275(3)
_cell_length_b                   17.1463(12)
_cell_length_c                   36.288(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.859(2)
_cell_angle_gamma                90
_cell_volume                     25028(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0853 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7483.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            127566
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      210.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19583
_reflns_number_total             28357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.786
_refine_diff_density_min         -2.522
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28357
_refine_ls_number_restraints     2016
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.017
_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)+(0.0694P)²+576.3621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1752
_refine_special_details          ?
_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
C37 \\sim C97 \\sim C95 \\sim C20 \\sim C5 \\sim C98 \\sim C90 \\sim C38 \\sim
C86 \\sim C81 \\sim C51 \\sim C80 \\sim C6 \\sim C83 \\sim C31 \\sim C27 \\sim
C3 \\sim C50 \\sim C49 \\sim C94 \\sim C12 \\sim C4 \\sim C96 \\sim C44 \\sim
C79 \\sim C32 \\sim C93 \\sim C28 \\sim C43 \\sim C82 \\sim C29 \\sim C46 \\sim
C99 \\sim C24 \\sim C21 \\sim C8 \\sim C7 \\sim C14 \\sim C11 \\sim C52 \\sim
C2 \\sim C26 \\sim C42 \\sim C100 \\sim C41 \\sim C87 \\sim C53 \\sim C13 \\sim
C91 \\sim C92 \\sim C101 \\sim C47 \\sim C85 \\sim C9 \\sim C84 \\sim C30 \\sim
C102 \\sim C88 \\sim C54 \\sim C65 \\sim C25 \\sim C15 \\sim C61 \\sim C39
\\sim C10 \\sim C17 \\sim C78 \\sim C33 \\sim C48 \\sim C57 \\sim C56 \\sim C18
\\sim C59 \\sim C77 \\sim C40 \\sim C55 \\sim C63 \\sim C69 \\sim C60 \\sim C36
\\sim C73 \\sim C67 \\sim C71 \\sim C34 \\sim C75 \\sim C74 \\sim C66 \\sim C35
\\sim C62 \\sim C70 \\sim C16 \\sim C68 \\sim C72 \\sim C76 \\sim C58 \\sim C19
\\sim C22 \\sim C23 \\sim C1 \\sim C64 \\sim C89 \\sim C45: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C98(H98), C96(H96), C99(H99), C100(H100), C101(H101),
 C102(H102), C78(H78), C77(H77), C73(H73), C71(H71), C75(H75), C74(H74),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C80(H80A,H80B), C44(H44A,H44B), C93(H93A,H93B), C82(H82A,
 H82B), C8(H8A,H8B), C26(H26A,H26B), C91(H91A,H91B), C84(H84A,H84B), C88(H88A,
 H88B), C56(H56A,H56B), C60(H60A,H60B), C66(H66A,H66B), C62(H62A,H62B),
 C70(H70A,H70B), C68(H68A,H68B), C58(H58A,H58B), C64(H64A,H64B), C89(H89A,H89B)
3.e Aromatic/amide H refined with riding coordinates:
 C51(H51), C6(H6), C31(H31), C27(H27), C3(H3), C49(H49), C12(H12), C4(H4),
 C28(H28), C43(H43), C46(H46), C24(H24), C21(H21), C7(H7), C52(H52), C42(H42),
 C53(H53), C13(H13), C9(H9), C30(H30), C54(H54), C25(H25), C15(H15), C39(H39),
 C10(H10), C17(H17), C33(H33), C48(H48), C18(H18), C40(H40), C36(H36), C34(H34),
  C35(H35), C16(H16), C22(H22), C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66965(2) 0.63947(2) 0.65786(2) 0.02296(8) Uani 1 1 d . . . . .
U2 U 0.65673(2) 0.43352(2) 0.70948(2) 0.02413(8) Uani 1 1 d . . . . .
U3 U 0.59149(2) 0.58252(2) 0.64064(2) 0.04187(12) Uani 1 1 d . . . . .
O7 O 0.64372(14) 0.5437(3) 0.6684(2) 0.0331(16) Uani 1 1 d . . . . .
O8 O 0.61261(15) 0.6668(3) 0.6145(3) 0.0364(16) Uani 1 1 d . . . . .
O3 O 0.63921(16) 0.3714(4) 0.6608(2) 0.0359(16) Uani 1 1 d . . . . .
O14 O 0.68752(15) 0.3166(3) 0.7595(2) 0.0307(14) Uani 1 1 d . . . . .
O13 O 0.70618(15) 0.4377(4) 0.7170(2) 0.0328(15) Uani 1 1 d . . . . .
O12 O 0.71740(15) 0.5620(4) 0.7175(2) 0.0295(14) Uani 1 1 d . . . . .
O1 O 0.66641(16) 0.5855(4) 0.6134(2) 0.0331(15) Uani 1 1 d . . . . .
O2 O 0.67505(17) 0.6959(3) 0.7032(2) 0.0327(15) Uani 1 1 d . . . . .
O10 O 0.65856(15) 0.7553(3) 0.6133(2) 0.0322(15) Uani 1 1 d . . . . .
O15 O 0.64056(16) 0.3487(4) 0.7481(2) 0.0361(16) Uani 1 1 d . . . . .
O4 O 0.67664(18) 0.4897(4) 0.7603(2) 0.0381(16) Uani 1 1 d . . . . .
O16 O 0.72248(16) 0.6948(5) 0.6806(2) 0.0438(19) Uani 1 1 d . . . . .
H16A H 0.718720 0.734165 0.663000 0.066 Uiso 1 1 d R U . . .
H16B H 0.732992 0.714962 0.707902 0.066 Uiso 1 1 d R U . . .
O6 O 0.60662(18) 0.6394(4) 0.6905(3) 0.0472(19) Uani 1 1 d . . . . .
O9 O 0.60387(18) 0.4683(4) 0.6840(3) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.5723(2) 0.5273(4) 0.5891(3) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.88655(18) 0.4110(5) 0.8655(3) 0.0314(18) Uani 1 1 d . . . . .
O11 O 0.6141(2) 0.7231(4) 0.5436(3) 0.055(2) Uani 1 1 d . . . . .
O18 O 0.54899(17) 0.6868(4) 0.5977(3) 0.057(2) Uani 1 1 d . . . . .
N26 N 0.7074(2) 1.3801(4) 0.3262(3) 0.0306(17) Uani 1 1 d . . . . .
O29 O 0.80123(17) 1.3483(4) 0.3958(2) 0.0356(15) Uani 1 1 d . . . . .
N38 N 0.69978(19) 1.4650(4) 0.5854(3) 0.0299(17) Uani 1 1 d . . . . .
O26 O 0.72518(18) 1.5456(4) 0.5634(2) 0.0403(17) Uani 1 1 d . . . . .
O32 O 0.63500(19) 1.2061(4) 0.3133(3) 0.0433(18) Uani 1 1 d . . . . .
O23 O 0.4397(2) 0.9554(6) 0.6123(3) 0.062(2) Uani 1 1 d . . . . .
O31 O 0.70941(18) 1.0703(4) 0.3413(3) 0.0420(17) Uani 1 1 d . . . . .
N28 N 0.79327(18) 1.2189(4) 0.3732(3) 0.0288(16) Uani 1 1 d . . . . .
N33 N 0.66910(18) 1.2712(4) 0.3004(3) 0.0284(16) Uani 1 1 d . . . . .
N27 N 0.75031(18) 1.2990(4) 0.3353(3) 0.0274(16) Uani 1 1 d . . . . .
N5 N 0.6826(2) 0.0622(5) 0.9120(3) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.7736(3) 1.2110(7) 0.4488(4) 0.065(3) Uani 1 1 d . . . . .
O28 O 0.73184(17) 1.4787(4) 0.3806(2) 0.0405(17) Uani 1 1 d . . . . .
N11 N 0.5701(2) 1.0596(7) 0.7105(4) 0.057(3) Uani 1 1 d . . . . .
N12 N 0.5773(2) 1.1610(7) 0.6797(4) 0.063(3) Uani 1 1 d . . . . .
N17 N 0.5193(3) 1.1974(7) 0.6415(4) 0.066(3) Uani 1 1 d . . . . .
N16 N 0.5214(3) 1.2820(6) 0.5878(4) 0.063(3) Uani 1 1 d . . . . .
N13 N 0.5786(2) 1.2435(6) 0.6270(4) 0.068(4) Uani 1 1 d . . . . .
O27 O 0.69984(19) 1.5638(5) 0.4433(3) 0.050(2) Uani 1 1 d . . . . .
O19 O 0.5811(2) 0.8539(5) 0.6871(3) 0.057(2) Uani 1 1 d . . . . .
O33 O 0.6061(2) 1.2891(5) 0.3801(3) 0.055(2) Uani 1 1 d . . . . .
N34 N 0.6360(2) 1.3414(5) 0.3093(3) 0.0353(19) Uani 1 1 d . . . . .
N15 N 0.5183(2) 1.3343(6) 0.5297(4) 0.069(3) Uani 1 1 d . . . . .
N6 N 0.7267(2) 0.2427(6) 1.1149(3) 0.044(2) Uani 1 1 d . . . . .
N36 N 0.6165(2) 1.4127(5) 0.4115(3) 0.042(2) Uani 1 1 d . . . . .
N35 N 0.6181(2) 1.3946(5) 0.3525(3) 0.038(2) Uani 1 1 d . . . . .
N31 N 0.75638(19) 1.1073(4) 0.3484(3) 0.0284(16) Uani 1 1 d . . . . .
O30 O 0.6331(2) 1.2660(4) 0.5013(3) 0.0478(19) Uani 1 1 d . . . . .
N4 N 1.0234(2) 0.4868(7) 1.0945(3) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.6623(2) 1.0905(4) 0.4945(3) 0.0306(17) Uani 1 1 d . . . . .
N24 N 0.6550(2) 1.5064(5) 0.3776(3) 0.0358(19) Uani 1 1 d . . . . .
O20 O 0.61019(18) 1.0551(5) 0.6993(3) 0.054(2) Uani 1 1 d . . . . .
O24 O 0.4659(2) 1.1510(6) 0.6060(3) 0.070(3) Uani 1 1 d . . . . .
N25 N 0.6762(2) 1.4480(4) 0.3393(3) 0.0333(18) Uani 1 1 d . . . . .
N37 N 0.6694(2) 1.5120(4) 0.5144(3) 0.0339(18) Uani 1 1 d . . . . .
N32 N 0.7132(2) 1.1889(4) 0.3146(3) 0.0313(17) Uani 1 1 d . . . . .
N29 N 0.66221(19) 1.3546(4) 0.5608(3) 0.0315(17) Uani 1 1 d . . . . .
O21 O 0.6092(2) 1.1774(5) 0.6091(4) 0.080(3) Uani 1 1 d . . . . .
C37 C 0.6655(2) 0.3033(5) 0.7657(3) 0.0315(17) Uani 1 1 d . U . . .
N23 N 0.6535(2) 1.5226(5) 0.4367(3) 0.0381(19) Uani 1 1 d . . . . .
C97 C 0.6739(2) 1.3512(5) 0.2923(3) 0.0287(15) Uani 1 1 d . U . . .
H97 H 0.667232 1.357749 0.260705 0.034 Uiso 1 1 calc R U . . .
O22 O 0.4202(2) 0.8395(5) 0.5198(4) 0.072(3) Uani 1 1 d . . . . .
N14 N 0.5722(2) 1.2783(6) 0.5633(4) 0.062(3) Uani 1 1 d . . . . .
O17 O 0.5424(2) 0.5519(5) 0.6402(4) 0.075(3) Uani 1 1 d . U . . .
H17A H 0.530286 0.592943 0.632586 0.112 Uiso 1 1 d R U . . .
H17B H 0.529696 0.518883 0.618695 0.112 Uiso 1 1 d R U . . .
N30 N 0.6332(2) 1.3981(5) 0.4892(3) 0.0367(19) Uani 1 1 d . . . . .
C95 C 0.7668(2) 1.1731(5) 0.3349(3) 0.0289(16) Uani 1 1 d . U . . .
H95 H 0.772790 1.156303 0.314621 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7620(2) 0.4724(5) 0.7531(3) 0.0244(15) Uani 1 1 d . U . . .
C5 C 0.6393(2) 0.9961(6) 0.5229(3) 0.0317(15) Uani 1 1 d . U . . .
N7 N 0.4936(2) 0.6564(6) 0.5459(4) 0.059(3) Uani 1 1 d . . . . .
N22 N 0.4417(2) 0.7257(5) 0.5119(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.4551(2) 0.7578(6) 0.5812(5) 0.066(3) Uani 1 1 d . . . . .
N8 N 0.5113(2) 0.7124(6) 0.6120(4) 0.059(3) Uani 1 1 d . . . . .
N20 N 0.4754(2) 0.8506(6) 0.6420(4) 0.059(3) Uani 1 1 d . . . . .
N19 N 0.4951(3) 0.9670(8) 0.6748(4) 0.071(3) Uani 1 1 d . . . . .
N10 N 0.5511(2) 0.9274(7) 0.7045(4) 0.059(3) Uani 1 1 d . . . . .
N18 N 0.5111(3) 1.0977(7) 0.6721(4) 0.065(3) Uani 1 1 d . . . . .
O25 O 0.46963(19) 1.3007(6) 0.5187(4) 0.073(3) Uani 1 1 d . . . . .
N9 N 0.5315(2) 0.8121(6) 0.6702(4) 0.061(3) Uani 1 1 d . . . . .
C98 C 0.6519(2) 1.3992(5) 0.2993(3) 0.0307(16) Uani 1 1 d . U . . .
H98 H 0.635615 1.430929 0.271853 0.037 Uiso 1 1 calc R U . . .
C90 C 0.7244(2) 1.1171(5) 0.3359(3) 0.0302(16) Uani 1 1 d . U . . .
C38 C 0.6672(3) 0.2313(6) 0.7914(3) 0.0341(17) Uani 1 1 d . U . . .
C86 C 0.6716(2) 1.3032(6) 0.5982(4) 0.0356(18) Uani 1 1 d . U . . .
H86A H 0.658014 1.255792 0.585541 0.043 Uiso 1 1 calc R U . . .
H86B H 0.666714 1.328718 0.617711 0.043 Uiso 1 1 calc R U . . .
C81 C 0.6723(3) 1.5341(6) 0.4217(4) 0.0352(18) Uani 1 1 d . U . . .
C51 C 0.6932(3) 0.2368(6) 1.0337(4) 0.0379(18) Uani 1 1 d . U . . .
H51 H 0.675050 0.256956 1.005333 0.046 Uiso 1 1 calc R U . . .
C80 C 0.6606(3) 1.5624(6) 0.4767(3) 0.0364(18) Uani 1 1 d . U . . .
H80A H 0.641108 1.593142 0.467474 0.044 Uiso 1 1 calc R U . . .
H80B H 0.679000 1.598851 0.487710 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6643(2) 0.9745(6) 0.5687(4) 0.0345(17) Uani 1 1 d . U . . .
H6 H 0.681494 1.009309 0.589165 0.041 Uiso 1 1 calc R U . . .
C83 C 0.7071(3) 1.4404(5) 0.3514(3) 0.0334(18) Uani 1 1 d . U . . .
C31 C 0.8904(2) 0.4823(6) 0.8835(3) 0.0368(18) Uani 1 1 d . U . . .
H31 H 0.876447 0.523486 0.864605 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9062(2) 0.3508(6) 0.8920(4) 0.0370(18) Uani 1 1 d . U . . .
H27 H 0.902508 0.300790 0.879077 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6131(2) 0.8720(6) 0.5088(4) 0.0351(17) Uani 1 1 d . U . . .
H3 H 0.595641 0.837633 0.488603 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7112(3) 0.1721(6) 1.0354(4) 0.0357(16) Uani 1 1 d . U . . .
C49 C 0.7151(3) 0.0752(6) 0.9458(4) 0.0389(17) Uani 1 1 d . U . . .
H49 H 0.730997 0.060958 0.941298 0.047 Uiso 1 1 calc R U . . .
C94 C 0.6125(3) 1.3576(6) 0.3810(4) 0.0379(19) Uani 1 1 d . U . . .
C12 C 0.7160(3) 1.0922(6) 0.5130(4) 0.0417(18) Uani 1 1 d . U . . .
H12 H 0.738723 1.080754 0.534385 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6136(3) 0.9452(6) 0.4930(4) 0.0366(18) Uani 1 1 d . U . . .
H4 H 0.596700 0.960189 0.462506 0.044 Uiso 1 1 calc R U . . .
C96 C 0.7368(2) 1.2277(5) 0.3094(3) 0.0286(15) Uani 1 1 d . U . . .
H96 H 0.727649 1.234563 0.276688 0.034 Uiso 1 1 calc R U . . .
C44 C 0.6716(3) 0.0321(6) 0.8658(4) 0.0391(17) Uani 1 1 d . U . . .
H44A H 0.649890 0.006720 0.849834 0.047 Uiso 1 1 calc R U . . .
H44B H 0.687659 -0.006182 0.869779 0.047 Uiso 1 1 calc R U . . .
C79 C 0.7009(2) 1.5115(6) 0.5552(3) 0.0344(19) Uani 1 1 d . U . . .
C32 C 0.9658(2) 0.4520(6) 1.0056(4) 0.0390(18) Uani 1 1 d . U . . .
C93 C 0.6087(2) 1.3596(6) 0.3101(3) 0.0356(17) Uani 1 1 d . U . . .
H93A H 0.596279 1.311654 0.304739 0.043 Uiso 1 1 calc R U . . .
H93B H 0.593843 1.395412 0.284647 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9317(2) 0.3630(6) 0.9379(4) 0.0392(19) Uani 1 1 d . U . . .
H28 H 0.945684 0.321355 0.956140 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6933(3) 0.1800(6) 0.8098(3) 0.0345(16) Uani 1 1 d . U . . .
H43 H 0.710130 0.188887 0.806364 0.041 Uiso 1 1 calc R U . . .
C82 C 0.6658(3) 1.5187(5) 0.3493(4) 0.0344(17) Uani 1 1 d . U . . .
H82A H 0.684325 1.555745 0.364749 0.041 Uiso 1 1 calc R U . . .
H82B H 0.647524 1.542384 0.320109 0.041 Uiso 1 1 calc R U . . .
C29 C 0.9368(2) 0.4358(6) 0.9572(3) 0.0354(17) Uani 1 1 d . U . . .
C46 C 0.6684(3) 0.1180(6) 0.9573(4) 0.0378(17) Uani 1 1 d . U . . .
H46 H 0.651885 0.132615 0.960654 0.045 Uiso 1 1 calc R U . . .
C99 C 0.6226(2) 1.4780(6) 0.3598(3) 0.0342(16) Uani 1 1 d . U . . .
H99 H 0.604930 1.507442 0.332228 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8152(2) 0.4954(6) 0.7694(3) 0.0324(17) Uani 1 1 d . U . . .
H24 H 0.828861 0.525789 0.765380 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7742(2) 0.4034(5) 0.7786(3) 0.0272(16) Uani 1 1 d . U . . .
H21 H 0.760183 0.371483 0.781139 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6390(3) 1.0787(6) 0.5066(4) 0.0373(17) Uani 1 1 d . U . . .
H8A H 0.616398 1.090812 0.479500 0.045 Uiso 1 1 calc R U . . .
H8B H 0.644724 1.115715 0.530886 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6629(2) 0.8989(5) 0.5833(3) 0.0313(17) Uani 1 1 d . U . . .
H7 H 0.679547 0.883310 0.613796 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7286(3) 1.1538(7) 0.4629(4) 0.0437(17) Uani 1 1 d . U . . .
C11 C 0.7048(3) 1.1267(6) 0.4720(4) 0.0417(17) Uani 1 1 d . U . . .
C52 C 0.7027(3) 0.2691(6) 1.0740(4) 0.0404(19) Uani 1 1 d . U . . .
H52 H 0.691178 0.313682 1.072448 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6377(2) 0.8479(6) 0.5537(3) 0.0312(16) Uani 1 1 d . U . . .
C26 C 0.8625(2) 0.3990(6) 0.8146(3) 0.0363(19) Uani 1 1 d . U . . .
H26A H 0.861568 0.343402 0.807750 0.044 Uiso 1 1 calc R U . . .
H26B H 0.870408 0.427072 0.799406 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6944(3) 0.1156(6) 0.8333(4) 0.0391(18) Uani 1 1 d . U . . .
H42 H 0.712420 0.080860 0.846217 0.047 Uiso 1 1 calc R U . . .
C100 C 0.6209(3) 1.4902(6) 0.4013(3) 0.0363(17) Uani 1 1 d . U . . .
H100 H 0.602602 1.525524 0.393501 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6695(3) 0.1008(6) 0.8382(4) 0.0373(17) Uani 1 1 d . U . . .
C87 C 0.6428(2) 1.3320(6) 0.5158(4) 0.0357(17) Uani 1 1 d . U . . .
C53 C 0.7442(3) 0.1810(6) 1.1170(4) 0.045(2) Uani 1 1 d . U . . .
H53 H 0.762093 0.162372 1.146100 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6947(3) 1.0737(6) 0.5237(4) 0.0391(17) Uani 1 1 d . U . . .
H13 H 0.703003 1.049116 0.551830 0.047 Uiso 1 1 calc R U . . .
C91 C 0.6780(2) 1.2060(5) 0.2851(3) 0.0309(16) Uani 1 1 d . U . . .
H91A H 0.671022 1.216553 0.253948 0.037 Uiso 1 1 calc R U . . .
H91B H 0.665821 1.159845 0.283556 0.037 Uiso 1 1 calc R U . . .
C92 C 0.6458(2) 1.2675(6) 0.3083(3) 0.0333(18) Uani 1 1 d . U . . .
C101 C 0.6670(2) 1.4382(6) 0.5667(3) 0.0351(17) Uani 1 1 d . U . . .
H101 H 0.659114 1.459489 0.583989 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7015(3) 0.1326(6) 0.9930(4) 0.0362(16) Uani 1 1 d . U . . .
C85 C 0.7834(2) 1.2937(5) 0.3710(3) 0.0287(16) Uani 1 1 d . U . . .
C9 C 0.6502(3) 1.1226(7) 0.4533(4) 0.046(2) Uani 1 1 d . U . . .
H9 H 0.627350 1.133064 0.432292 0.055 Uiso 1 1 calc R U . . .
C84 C 0.7330(2) 1.3730(5) 0.3194(4) 0.0331(16) Uani 1 1 d . U . . .
H84A H 0.722751 1.378835 0.286496 0.040 Uiso 1 1 calc R U . . .
H84B H 0.749128 1.415359 0.335846 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9146(2) 0.4946(6) 0.9293(4) 0.0383(18) Uani 1 1 d . U . . .
H30 H 0.916272 0.543538 0.942240 0.046 Uiso 1 1 calc R U . . .
C102 C 0.6459(3) 1.4692(6) 0.5166(3) 0.0356(17) Uani 1 1 d . U . . .
H102 H 0.627558 1.503081 0.510118 0.043 Uiso 1 1 calc R U . . .
C88 C 0.6062(3) 1.3960(6) 0.4406(3) 0.0376(17) Uani 1 1 d . U . . .
H88A H 0.589319 1.434237 0.433964 0.045 Uiso 1 1 calc R U . . .
H88B H 0.595827 1.344300 0.432687 0.045 Uiso 1 1 calc R U . . .
C54 C 0.7371(3) 0.1449(6) 1.0788(4) 0.0408(18) Uani 1 1 d . U . . .
H54 H 0.749549 0.101366 1.081697 0.049 Uiso 1 1 calc R U . . .
C65 C 0.4949(3) 1.1489(8) 0.6366(5) 0.064(3) Uani 1 1 d . U . . .
C25 C 0.7829(2) 0.5186(5) 0.7498(3) 0.0287(16) Uani 1 1 d . U . . .
H25 H 0.775104 0.566463 0.734104 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7195(3) 1.2121(7) 0.4304(4) 0.050(2) Uani 1 1 d . U . . .
H15 H 0.697920 1.233179 0.412483 0.060 Uiso 1 1 calc R U . . .
C61 C 0.5890(3) 1.2278(7) 0.6009(5) 0.062(3) Uani 1 1 d . U . . .
C39 C 0.6421(3) 0.2175(6) 0.7955(4) 0.0400(18) Uani 1 1 d . U . . .
H39 H 0.624405 0.252882 0.782913 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6713(3) 1.1406(7) 0.4416(4) 0.0473(19) Uani 1 1 d . U . . .
H10 H 0.662556 1.162270 0.412551 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7822(3) 1.1557(7) 0.4794(5) 0.053(2) Uani 1 1 d . U . . .
H17 H 0.804028 1.136461 0.497155 0.063 Uiso 1 1 calc R U . . .
C78 C 0.5532(3) 1.3361(7) 0.5667(5) 0.065(3) Uani 1 1 d . U . . .
H78 H 0.562724 1.388983 0.571669 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9948(2) 0.4068(6) 1.0269(4) 0.043(2) Uani 1 1 d . U . . .
H33 H 0.995648 0.363740 1.011624 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7253(3) 0.1088(6) 0.9865(4) 0.0399(18) Uani 1 1 d . U . . .
H48 H 0.748096 0.115988 1.010087 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5576(3) 0.8649(8) 0.6876(5) 0.056(2) Uani 1 1 d . U . . .
C56 C 0.5346(3) 0.7328(7) 0.6601(5) 0.058(2) Uani 1 1 d . U . . .
H56A H 0.531357 0.697517 0.678279 0.070 Uiso 1 1 calc R U . . .
H56B H 0.557236 0.724904 0.669602 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7597(3) 1.1251(7) 0.4862(4) 0.052(2) Uani 1 1 d . U . . .
H18 H 0.766324 1.084022 0.507155 0.063 Uiso 1 1 calc R U . . .
C59 C 0.5876(3) 1.0868(8) 0.6968(5) 0.061(3) Uani 1 1 d . U . . .
C77 C 0.5548(3) 1.3075(7) 0.6084(5) 0.067(3) Uani 1 1 d . U . . .
H77 H 0.561890 1.349285 0.631406 0.081 Uiso 1 1 calc R U . . .
C40 C 0.6431(3) 0.1524(6) 0.8178(4) 0.0421(18) Uani 1 1 d . U . . .
H40 H 0.625397 0.142290 0.819406 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5206(3) 0.6856(7) 0.5858(5) 0.062(3) Uani 1 1 d . U . . .
C63 C 0.4997(3) 1.3056(7) 0.5434(5) 0.064(3) Uani 1 1 d . U . . .
C69 C 0.4378(3) 0.7804(8) 0.5358(6) 0.062(3) Uani 1 1 d . U . . .
C60 C 0.5957(3) 1.2168(8) 0.6735(5) 0.069(3) Uani 1 1 d . U . . .
H60A H 0.600891 1.261860 0.693393 0.083 Uiso 1 1 calc R U . . .
H60B H 0.616850 1.193094 0.683591 0.083 Uiso 1 1 calc R U . . .
C36 C 0.9665(3) 0.5149(7) 1.0303(4) 0.049(2) Uani 1 1 d . U . . .
H36 H 0.947636 0.546440 1.017938 0.058 Uiso 1 1 calc R U . . .
C73 C 0.5101(3) 0.8348(8) 0.6818(5) 0.061(2) Uani 1 1 d . U . . .
H73 H 0.511048 0.796669 0.703082 0.073 Uiso 1 1 calc R U . . .
C67 C 0.4672(3) 0.9256(9) 0.6403(5) 0.061(2) Uani 1 1 d . U . . .
C71 C 0.4639(3) 0.6641(7) 0.5433(5) 0.061(2) Uani 1 1 d . U . . .
H71 H 0.452076 0.613700 0.536210 0.074 Uiso 1 1 calc R U . . .
C34 C 1.0222(3) 0.4268(7) 1.0709(4) 0.052(2) Uani 1 1 d . U . . .
H34 H 1.041195 0.395274 1.084797 0.063 Uiso 1 1 calc R U . . .
C75 C 0.5468(3) 1.1166(8) 0.7067(5) 0.062(2) Uani 1 1 d . U . . .
H75 H 0.552204 1.129760 0.737024 0.075 Uiso 1 1 calc R U . . .
C74 C 0.5227(3) 0.9147(8) 0.7047(5) 0.062(2) Uani 1 1 d . U . . .
H74 H 0.529141 0.914614 0.736374 0.074 Uiso 1 1 calc R U . . .
C66 C 0.4942(3) 1.0489(8) 0.6829(5) 0.065(2) Uani 1 1 d . U . . .
H66A H 0.470867 1.065511 0.664601 0.078 Uiso 1 1 calc R U . . .
H66B H 0.503706 1.056232 0.715401 0.078 Uiso 1 1 calc R U . . .
C35 C 0.9959(3) 0.5299(7) 1.0740(4) 0.051(2) Uani 1 1 d . U . . .
H35 H 0.996366 0.573588 1.089988 0.061 Uiso 1 1 calc R U . . .
C62 C 0.5042(3) 1.3789(8) 0.4882(5) 0.070(3) Uani 1 1 d . U . . .
H62A H 0.480767 1.388773 0.474262 0.084 Uiso 1 1 calc R U . . .
H62B H 0.515505 1.429559 0.496689 0.084 Uiso 1 1 calc R U . . .
C70 C 0.5839(3) 1.2858(8) 0.5359(5) 0.065(3) Uani 1 1 d . U . . .
H70A H 0.593439 1.337990 0.540483 0.078 Uiso 1 1 calc R U . . .
H70B H 0.601649 1.247666 0.546376 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7434(3) 1.2378(7) 0.4256(4) 0.051(2) Uani 1 1 d . U . . .
H16 H 0.737378 1.277358 0.403950 0.061 Uiso 1 1 calc R U . . .
C68 C 0.4527(3) 0.7917(8) 0.6148(5) 0.067(2) Uani 1 1 d . U . . .
H68A H 0.430230 0.813051 0.598948 0.080 Uiso 1 1 calc R U . . .
H68B H 0.455237 0.750097 0.635196 0.080 Uiso 1 1 calc R U . . .
C72 C 0.4767(3) 0.6928(8) 0.5898(5) 0.066(3) Uani 1 1 d . U . . .
H72 H 0.475005 0.651420 0.607274 0.079 Uiso 1 1 calc R U . . .
C76 C 0.5516(3) 1.1864(8) 0.6847(5) 0.065(2) Uani 1 1 d . U . . .
H76 H 0.558784 1.233429 0.704403 0.077 Uiso 1 1 calc R U . . .
C58 C 0.5764(3) 0.9847(8) 0.7326(5) 0.063(2) Uani 1 1 d . U . . .
H58A H 0.597723 0.964864 0.741165 0.075 Uiso 1 1 calc R U . . .
H58B H 0.578466 0.991855 0.760974 0.075 Uiso 1 1 calc R U . . .
C19 C 0.72803(18) 0.4925(4) 0.7283(3) 0.0164(13) Uani 1 1 d . U . . .
C22 C 0.8072(2) 0.3821(5) 0.8003(3) 0.0319(17) Uani 1 1 d . U . . .
H22 H 0.815744 0.336917 0.818576 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8275(2) 0.4273(5) 0.7950(3) 0.0280(16) Uani 1 1 d . U . . .
C1 C 0.6364(2) 0.7692(6) 0.5707(4) 0.0341(19) Uani 1 1 d . U . . .
C64 C 0.5086(3) 1.2715(8) 0.6148(5) 0.071(3) Uani 1 1 d . U . . .
H64A H 0.484273 1.272992 0.593898 0.086 Uiso 1 1 calc R U . . .
H64B H 0.516138 1.315318 0.636286 0.086 Uiso 1 1 calc R U . . .
C89 C 0.7740(2) 1.0333(5) 0.3659(3) 0.0321(18) Uani 1 1 d . U . . .
H89A H 0.758197 0.992160 0.359211 0.039 Uiso 1 1 calc R U . . .
H89B H 0.783553 1.020345 0.349667 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6590(3) 0.0824(6) 0.9168(4) 0.0382(17) Uani 1 1 d . U . . .
H45 H 0.636500 0.072580 0.893033 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7202(5) . ?
U1 O7 2.268(6) . ?
U1 O8 2.347(6) . ?
U1 O12 2.445(6) . ?
U1 O1 1.782(6) . ?
U1 O2 1.784(6) . ?
U1 O10 2.407(6) . ?
U1 O16 2.451(6) . ?
U2 U3 3.7007(5) . ?
U2 O7 2.247(6) . ?
U2 O3 1.778(7) . ?
U2 O14 2.518(6) . ?
U2 O13 2.333(6) . ?
U2 O15 2.471(6) . ?
U2 O4 1.765(7) . ?
U2 O9 2.308(7) . ?
U2 C37 2.874(9) . ?
U3 O7 2.276(6) . ?
U3 O8 2.306(6) . ?
U3 O6 1.776(8) . ?
U3 O9 2.351(7) . ?
U3 O5 1.777(9) . ?
U3 O18 2.489(7) . ?
U3 O17 2.515(9) . ?
O14 C37 1.274(11) . ?
O13 C19 1.311(10) . ?
O12 C19 1.268(9) . ?
O10 C1 1.273(11) . ?
O15 C37 1.275(11) . ?
O16 H16A 0.8684 . ?
O16 H16B 0.8685 . ?
N3 C31 1.344(12) . ?
N3 C27 1.350(12) . ?
N3 C26 1.497(12) . ?
O11 C1 1.234(12) . ?
O18 C55 1.216(14) . ?
N26 C97 1.452(12) . ?
N26 C83 1.384(12) . ?
N26 C84 1.457(12) . ?
O29 C85 1.234(11) . ?
N38 C79 1.381(13) . ?
N38 C101 1.432(12) . ?
N38 C89 1.438(12) 7_676 ?
O26 C79 1.220(12) . ?
O32 C92 1.246(11) . ?
O23 C67 1.231(15) . ?
O31 C90 1.195(11) . ?
N28 C95 1.450(11) . ?
N28 C86 1.463(12) 7_676 ?
N28 C85 1.360(11) . ?
N33 C97 1.454(11) . ?
N33 C91 1.434(12) . ?
N33 C92 1.366(12) . ?
N27 C96 1.440(11) . ?
N27 C85 1.365(12) . ?
N27 C84 1.449(11) . ?
N5 C49 1.347(14) . ?
N5 C44 1.506(13) . ?
N5 C45 1.345(13) . ?
N2 C17 1.321(16) . ?
N2 C16 1.297(16) . ?
O28 C83 1.232(11) . ?
N11 C59 1.332(18) . ?
N11 C75 1.465(15) . ?
N11 C58 1.444(17) . ?
N12 C59 1.374(17) . ?
N12 C60 1.440(17) . ?
N12 C76 1.475(16) . ?
N17 C65 1.400(18) . ?
N17 C76 1.442(16) . ?
N17 C64 1.489(18) . ?
N16 C77 1.437(16) . ?
N16 C63 1.355(18) . ?
N16 C64 1.471(19) . ?
N13 C61 1.351(19) . ?
N13 C77 1.457(15) . ?
N13 C60 1.435(19) . ?
O27 C81 1.220(12) . ?
O19 C57 1.206(13) . ?
O33 C94 1.214(12) . ?
N34 C98 1.453(11) . ?
N34 C93 1.421(12) . ?
N34 C92 1.368(12) . ?
N15 C78 1.436(15) . ?
N15 C63 1.385(18) . ?
N15 C62 1.440(18) . ?
N6 C52 1.310(14) . ?
N6 C53 1.351(14) . ?
N36 C94 1.376(13) . ?
N36 C100 1.432(13) . ?
N36 C88 1.455(12) . ?
N35 C94 1.376(13) . ?
N35 C93 1.442(12) . ?
N35 C99 1.448(12) . ?
N31 C95 1.448(11) . ?
N31 C90 1.393(12) . ?
N31 C89 1.457(11) . ?
O30 C87 1.219(12) . ?
N4 C34 1.316(16) . ?
N4 C35 1.332(15) . ?
N1 C8 1.490(12) . ?
N1 C13 1.337(13) . ?
N1 C9 1.348(13) . ?
N24 C81 1.368(13) . ?
N24 C82 1.436(12) . ?
N24 C99 1.430(12) . ?
O20 C59 1.211(14) . ?
O24 C65 1.190(15) . ?
N25 C98 1.473(12) . ?
N25 C83 1.345(13) . ?
N25 C82 1.451(12) . ?
N37 C80 1.446(12) . ?
N37 C79 1.375(13) . ?
N37 C102 1.435(13) . ?
N32 C90 1.381(12) . ?
N32 C96 1.469(11) . ?
N32 C91 1.446(12) . ?
N29 C86 1.440(13) . ?
N29 C87 1.365(13) . ?
N29 C101 1.447(12) . ?
O21 C61 1.228(15) . ?
C37 C38 1.518(13) . ?
N23 C81 1.360(13) . ?
N23 C80 1.441(12) . ?
N23 C100 1.455(13) . ?
C97 H97 0.9900 . ?
C97 C98 1.515(12) . ?
O22 C69 1.239(14) . ?
N14 C61 1.395(18) . ?
N14 C78 1.433(16) . ?
N14 C70 1.431(18) . ?
O17 H17A 0.8600 . ?
O17 H17B 0.8602 . ?
N30 C87 1.374(13) . ?
N30 C102 1.456(12) . ?
N30 C88 1.443(13) . ?
C95 H95 0.9900 . ?
C95 C96 1.528(13) . ?
C20 C21 1.397(12) . ?
C20 C25 1.374(12) . ?
C20 C19 1.415(11) . ?
C5 C6 1.404(14) . ?
C5 C4 1.389(14) . ?
C5 C8 1.532(13) . ?
N7 C55 1.353(17) . ?
N7 C71 1.449(14) . ?
N7 C62 1.439(19) 5_676 ?
N22 C69 1.368(18) . ?
N22 C71 1.462(15) . ?
N22 C70 1.423(17) 5_676 ?
N21 C69 1.379(18) . ?
N21 C68 1.419(19) . ?
N21 C72 1.454(16) . ?
N8 C56 1.445(18) . ?
N8 C55 1.369(18) . ?
N8 C72 1.451(14) . ?
N20 C73 1.477(16) . ?
N20 C67 1.341(17) . ?
N20 C68 1.395(17) . ?
N19 C67 1.390(19) . ?
N19 C74 1.449(16) . ?
N19 C66 1.441(18) . ?
N10 C57 1.369(17) . ?
N10 C74 1.450(15) . ?
N10 C58 1.437(17) . ?
N18 C65 1.355(18) . ?
N18 C75 1.481(16) . ?
N18 C66 1.407(18) . ?
O25 C63 1.213(14) . ?
N9 C57 1.397(16) . ?
N9 C56 1.442(17) . ?
N9 C73 1.423(15) . ?
C98 H98 0.9900 . ?
C38 C43 1.371(13) . ?
C38 C39 1.377(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C51 H51 0.9400 . ?
C51 C50 1.411(14) . ?
C51 C52 1.355(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C6 H6 0.9400 . ?
C6 C7 1.419(13) . ?
C31 H31 0.9400 . ?
C31 C30 1.365(14) . ?
C27 H27 0.9400 . ?
C27 C28 1.379(14) . ?
C3 H3 0.9400 . ?
C3 C4 1.385(13) . ?
C3 C2 1.393(14) . ?
C50 C47 1.468(14) . ?
C50 C54 1.391(14) . ?
C49 H49 0.9400 . ?
C49 C48 1.366(15) . ?
C12 H12 0.9400 . ?
C12 C11 1.370(15) . ?
C12 C13 1.375(14) . ?
C4 H4 0.9400 . ?
C96 H96 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C41 1.508(13) . ?
C32 C29 1.489(14) . ?
C32 C33 1.403(14) . ?
C32 C36 1.388(15) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C28 H28 0.9400 . ?
C28 C29 1.379(14) . ?
C43 H43 0.9400 . ?
C43 C42 1.375(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C29 C30 1.390(14) . ?
C46 H46 0.9400 . ?
C46 C47 1.387(15) . ?
C46 C45 1.389(15) . ?
C99 H99 0.9900 . ?
C99 C100 1.573(14) . ?
C24 H24 0.9400 . ?
C24 C25 1.388(12) . ?
C24 C23 1.384(13) . ?
C21 H21 0.9400 . ?
C21 C22 1.393(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C7 H7 0.9400 . ?
C7 C2 1.375(13) . ?
C14 C11 1.493(14) . ?
C14 C15 1.396(15) . ?
C14 C18 1.349(16) . ?
C11 C10 1.371(16) . ?
C52 H52 0.9400 . ?
C2 C1 1.501(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C23 1.526(12) . ?
C42 H42 0.9400 . ?
C42 C41 1.391(14) . ?
C100 H100 0.9900 . ?
C41 C40 1.385(14) . ?
C53 H53 0.9400 . ?
C53 C54 1.355(15) . ?
C13 H13 0.9400 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C101 H101 0.9900 . ?
C101 C102 1.548(14) . ?
C47 C48 1.414(14) . ?
C9 H9 0.9400 . ?
C9 C10 1.395(15) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C30 H30 0.9400 . ?
C102 H102 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C54 H54 0.9400 . ?
C25 H25 0.9400 . ?
C15 H15 0.9400 . ?
C15 C16 1.388(16) . ?
C39 H39 0.9400 . ?
C39 C40 1.364(14) . ?
C10 H10 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.393(16) . ?
C78 H78 0.9900 . ?
C78 C77 1.55(2) . ?
C33 H33 0.9400 . ?
C33 C34 1.386(15) . ?
C48 H48 0.9400 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C18 H18 0.9400 . ?
C77 H77 0.9900 . ?
C40 H40 0.9400 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C36 H36 0.9400 . ?
C36 C35 1.398(15) . ?
C73 H73 0.9900 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9900 . ?
C71 C72 1.48(2) . ?
C34 H34 0.9400 . ?
C75 H75 0.9900 . ?
C75 C76 1.54(2) . ?
C74 H74 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C35 H35 0.9400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C16 H16 0.9400 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C72 H72 0.9900 . ?
C76 H76 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C22 H22 0.9400 . ?
C22 C23 1.382(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C45 H45 0.9400 . ?

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 35.10(14) . . ?
O7 U1 O8 70.3(2) . . ?
O7 U1 O12 79.4(2) . . ?
O7 U1 O10 141.9(2) . . ?
O7 U1 O16 147.2(2) . . ?
O8 U1 U3 36.54(16) . . ?
O8 U1 O12 149.1(2) . . ?
O8 U1 O10 71.8(2) . . ?
O8 U1 O16 142.2(2) . . ?
O12 U1 U3 112.56(15) . . ?
O12 U1 O16 67.8(2) . . ?
O1 U1 U3 101.4(2) . . ?
O1 U1 O7 91.6(3) . . ?
O1 U1 O8 94.9(3) . . ?
O1 U1 O12 91.5(3) . . ?
O1 U1 O2 176.7(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O16 89.9(3) . . ?
O2 U1 U3 81.8(2) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O8 87.6(3) . . ?
O2 U1 O12 87.3(3) . . ?
O2 U1 O10 91.0(3) . . ?
O2 U1 O16 86.9(3) . . ?
O10 U1 U3 107.96(15) . . ?
O10 U1 O12 138.8(2) . . ?
O10 U1 O16 71.0(2) . . ?
O16 U1 U3 168.66(19) . . ?
O7 U2 U3 35.34(15) . . ?
O7 U2 O14 163.0(2) . . ?
O7 U2 O13 85.3(2) . . ?
O7 U2 O15 143.8(2) . . ?
O7 U2 O9 73.2(2) . . ?
O7 U2 C37 169.6(2) . . ?
O3 U2 U3 91.9(2) . . ?
O3 U2 O7 94.1(3) . . ?
O3 U2 O14 87.9(3) . . ?
O3 U2 O13 89.6(3) . . ?
O3 U2 O15 94.3(3) . . ?
O3 U2 O9 89.5(3) . . ?
O3 U2 C37 90.7(3) . . ?
O14 U2 U3 161.60(13) . . ?
O14 U2 C37 26.3(2) . . ?
O13 U2 U3 120.59(17) . . ?
O13 U2 O14 77.8(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.0(2) . . ?
O15 U2 U3 109.21(15) . . ?
O15 U2 O14 52.5(2) . . ?
O15 U2 C37 26.2(2) . . ?
O4 U2 U3 92.6(2) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O3 175.5(3) . . ?
O4 U2 O14 87.9(3) . . ?
O4 U2 O13 87.9(3) . . ?
O4 U2 O15 84.4(3) . . ?
O4 U2 O9 94.2(3) . . ?
O4 U2 C37 86.2(3) . . ?
O9 U2 U3 37.83(18) . . ?
O9 U2 O14 123.8(2) . . ?
O9 U2 O13 158.3(2) . . ?
O9 U2 O15 71.8(2) . . ?
O9 U2 C37 97.7(3) . . ?
C37 U2 U3 135.38(18) . . ?
U2 U3 U1 69.427(10) . . ?
O7 U3 U1 34.96(14) . . ?
O7 U3 U2 34.83(15) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O9 71.8(2) . . ?
O7 U3 O18 144.7(2) . . ?
O7 U3 O17 144.0(2) . . ?
O8 U3 U1 37.29(15) . . ?
O8 U3 U2 105.65(15) . . ?
O8 U3 O9 142.6(2) . . ?
O8 U3 O18 74.1(2) . . ?
O8 U3 O17 145.1(2) . . ?
O6 U3 U1 85.5(2) . . ?
O6 U3 U2 91.5(2) . . ?
O6 U3 O7 92.0(3) . . ?
O6 U3 O8 93.0(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O5 174.2(4) . . ?
O6 U3 O18 85.7(3) . . ?
O6 U3 O17 86.5(4) . . ?
O9 U3 U1 106.12(16) . . ?
O9 U3 U2 37.01(16) . . ?
O9 U3 O18 143.2(2) . . ?
O9 U3 O17 72.2(2) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.6(2) . . ?
O5 U3 O7 93.7(3) . . ?
O5 U3 O8 89.8(3) . . ?
O5 U3 O9 91.1(3) . . ?
O5 U3 O18 90.2(3) . . ?
O5 U3 O17 88.3(4) . . ?
O18 U3 U1 109.89(16) . . ?
O18 U3 U2 177.3(2) . . ?
O18 U3 O17 71.0(2) . . ?
O17 U3 U1 171.9(3) . . ?
O17 U3 U2 109.24(18) . . ?
U1 O7 U3 109.9(2) . . ?
U2 O7 U1 138.8(3) . . ?
U2 O7 U3 109.8(2) . . ?
U3 O8 U1 106.2(3) . . ?
C37 O14 U2 92.6(5) . . ?
C19 O13 U2 133.9(5) . . ?
C19 O12 U1 142.5(5) . . ?
C1 O10 U1 130.6(6) . . ?
C37 O15 U2 94.8(5) . . ?
U1 O16 H16A 109.8 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 104.1 . . ?
U2 O9 U3 105.2(3) . . ?
C31 N3 C27 121.4(8) . . ?
C31 N3 C26 119.9(8) . . ?
C27 N3 C26 118.5(8) . . ?
C55 O18 U3 126.5(7) . . ?
C97 N26 C84 121.4(8) . . ?
C83 N26 C97 110.5(8) . . ?
C83 N26 C84 122.2(8) . . ?
C79 N38 C101 113.1(8) . . ?
C79 N38 C89 121.4(8) . 7_676 ?
C101 N38 C89 122.3(8) . 7_676 ?
C95 N28 C86 124.2(8) . 7_676 ?
C85 N28 C95 111.2(8) . . ?
C85 N28 C86 122.0(8) . 7_676 ?
C91 N33 C97 122.0(7) . . ?
C92 N33 C97 110.7(7) . . ?
C92 N33 C91 123.4(7) . . ?
C96 N27 C84 123.2(8) . . ?
C85 N27 C96 113.1(7) . . ?
C85 N27 C84 122.3(7) . . ?
C49 N5 C44 120.4(9) . . ?
C45 N5 C49 121.3(9) . . ?
C45 N5 C44 118.0(9) . . ?
C16 N2 C17 117.7(10) . . ?
C59 N11 C75 113.7(12) . . ?
C59 N11 C58 122.9(11) . . ?
C58 N11 C75 123.0(11) . . ?
C59 N12 C60 125.5(11) . . ?
C59 N12 C76 109.9(12) . . ?
C60 N12 C76 121.0(11) . . ?
C65 N17 C76 112.9(13) . . ?
C65 N17 C64 118.6(11) . . ?
C76 N17 C64 123.3(12) . . ?
C77 N16 C64 122.1(12) . . ?
C63 N16 C77 112.7(12) . . ?
C63 N16 C64 117.9(11) . . ?
C61 N13 C77 112.4(13) . . ?
C61 N13 C60 123.3(11) . . ?
C60 N13 C77 122.0(13) . . ?
C93 N34 C98 122.6(8) . . ?
C92 N34 C98 111.3(8) . . ?
C92 N34 C93 124.8(8) . . ?
C78 N15 C62 121.5(12) . . ?
C63 N15 C78 112.5(13) . . ?
C63 N15 C62 123.5(11) . . ?
C52 N6 C53 117.5(10) . . ?
C94 N36 C100 113.5(8) . . ?
C94 N36 C88 120.4(9) . . ?
C100 N36 C88 123.1(9) . . ?
C94 N35 C93 121.9(8) . . ?
C94 N35 C99 113.3(8) . . ?
C93 N35 C99 121.5(8) . . ?
C95 N31 C89 125.1(8) . . ?
C90 N31 C95 112.1(7) . . ?
C90 N31 C89 122.0(7) . . ?
C34 N4 C35 116.3(10) . . ?
C13 N1 C8 122.4(8) . . ?
C13 N1 C9 119.5(9) . . ?
C9 N1 C8 118.1(8) . . ?
C81 N24 C82 122.5(8) . . ?
C81 N24 C99 113.5(8) . . ?
C99 N24 C82 123.0(8) . . ?
C83 N25 C98 112.2(8) . . ?
C83 N25 C82 121.3(8) . . ?
C82 N25 C98 120.7(8) . . ?
C79 N37 C80 121.6(8) . . ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 124.5(8) . . ?
C90 N32 C96 112.6(7) . . ?
C90 N32 C91 120.2(7) . . ?
C91 N32 C96 122.5(8) . . ?
C86 N29 C101 122.5(8) . . ?
C87 N29 C86 123.3(8) . . ?
C87 N29 C101 113.2(8) . . ?
O14 C37 U2 61.1(5) . . ?
O14 C37 O15 120.0(8) . . ?
O14 C37 C38 121.1(8) . . ?
O15 C37 U2 58.9(5) . . ?
O15 C37 C38 118.8(8) . . ?
C38 C37 U2 174.7(7) . . ?
C81 N23 C80 121.4(9) . . ?
C81 N23 C100 112.8(8) . . ?
C80 N23 C100 122.5(8) . . ?
N26 C97 N33 113.5(8) . . ?
N26 C97 H97 111.0 . . ?
N26 C97 C98 105.3(7) . . ?
N33 C97 H97 111.0 . . ?
N33 C97 C98 104.7(7) . . ?
C98 C97 H97 111.0 . . ?
C61 N14 C78 112.7(13) . . ?
C61 N14 C70 118.6(11) . . ?
C78 N14 C70 124.8(12) . . ?
U3 O17 H17A 109.5 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.5 . . ?
C87 N30 C102 112.6(8) . . ?
C87 N30 C88 121.0(8) . . ?
C88 N30 C102 124.1(9) . . ?
N28 C95 H95 111.0 . . ?
N28 C95 C96 104.7(7) . . ?
N31 C95 N28 114.1(7) . . ?
N31 C95 H95 111.0 . . ?
N31 C95 C96 104.8(7) . . ?
C96 C95 H95 111.0 . . ?
C21 C20 C19 120.6(8) . . ?
C25 C20 C21 119.4(8) . . ?
C25 C20 C19 119.8(8) . . ?
C6 C5 C8 119.7(9) . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 C8 119.3(9) . . ?
C55 N7 C71 111.7(12) . . ?
C55 N7 C62 122.1(11) . 5_676 ?
C62 N7 C71 126.1(11) 5_676 . ?
C69 N22 C71 109.4(12) . . ?
C69 N22 C70 120.0(10) . 5_676 ?
C70 N22 C71 124.0(11) 5_676 . ?
C69 N21 C68 126.5(11) . . ?
C69 N21 C72 108.9(13) . . ?
C68 N21 C72 124.6(13) . . ?
C56 N8 C72 124.1(11) . . ?
C55 N8 C56 123.5(9) . . ?
C55 N8 C72 109.5(12) . . ?
C67 N20 C73 111.8(12) . . ?
C67 N20 C68 124.2(11) . . ?
C68 N20 C73 123.1(11) . . ?
C67 N19 C74 110.8(12) . . ?
C67 N19 C66 122.9(11) . . ?
C66 N19 C74 125.7(13) . . ?
C57 N10 C74 112.8(11) . . ?
C57 N10 C58 120.3(10) . . ?
C58 N10 C74 123.7(12) . . ?
C65 N18 C75 113.3(12) . . ?
C65 N18 C66 122.0(12) . . ?
C66 N18 C75 121.6(12) . . ?
C57 N9 C56 120.6(9) . . ?
C57 N9 C73 111.3(11) . . ?
C73 N9 C56 123.4(10) . . ?
N34 C98 N25 113.3(8) . . ?
N34 C98 C97 103.8(7) . . ?
N34 C98 H98 112.2 . . ?
N25 C98 C97 102.6(7) . . ?
N25 C98 H98 112.2 . . ?
C97 C98 H98 112.2 . . ?
O31 C90 N31 125.7(9) . . ?
O31 C90 N32 127.1(9) . . ?
N32 C90 N31 107.2(7) . . ?
C43 C38 C37 120.4(9) . . ?
C43 C38 C39 120.4(9) . . ?
C39 C38 C37 119.1(9) . . ?
N28 C86 H86A 108.9 7_676 . ?
N28 C86 H86B 108.9 7_676 . ?
N29 C86 N28 113.5(8) . 7_676 ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
O27 C81 N24 125.2(9) . . ?
O27 C81 N23 126.7(10) . . ?
N23 C81 N24 108.1(8) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C52 C51 C50 118.3(10) . . ?
N37 C80 H80A 108.6 . . ?
N37 C80 H80B 108.6 . . ?
N23 C80 N37 114.9(8) . . ?
N23 C80 H80A 108.6 . . ?
N23 C80 H80B 108.6 . . ?
H80A C80 H80B 107.5 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(9) . . ?
C7 C6 H6 120.9 . . ?
O28 C83 N26 124.2(9) . . ?
O28 C83 N25 126.9(9) . . ?
N25 C83 N26 108.9(8) . . ?
N3 C31 H31 120.2 . . ?
N3 C31 C30 119.7(9) . . ?
C30 C31 H31 120.2 . . ?
N3 C27 H27 120.1 . . ?
N3 C27 C28 119.7(9) . . ?
C28 C27 H27 120.1 . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.0(9) . . ?
C2 C3 H3 119.0 . . ?
C51 C50 C47 121.0(9) . . ?
C54 C50 C51 116.8(10) . . ?
C54 C50 C47 122.0(9) . . ?
N5 C49 H49 119.3 . . ?
N5 C49 C48 121.3(9) . . ?
C48 C49 H49 119.3 . . ?
O33 C94 N36 126.5(10) . . ?
O33 C94 N35 126.5(10) . . ?
N36 C94 N35 107.1(9) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(11) . . ?
C13 C12 H12 119.2 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(9) . . ?
C3 C4 H4 120.5 . . ?
N27 C96 N32 113.7(7) . . ?
N27 C96 C95 102.5(7) . . ?
N27 C96 H96 112.3 . . ?
N32 C96 C95 103.0(7) . . ?
N32 C96 H96 112.3 . . ?
C95 C96 H96 112.3 . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
N5 C44 C41 107.7(8) . . ?
H44A C44 H44B 108.5 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
O26 C79 N38 126.5(9) . . ?
O26 C79 N37 126.7(10) . . ?
N37 C79 N38 106.9(8) . . ?
C33 C32 C29 120.4(10) . . ?
C36 C32 C29 122.2(9) . . ?
C36 C32 C33 117.3(10) . . ?
N34 C93 N35 114.3(8) . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(9) . . ?
C29 C28 H28 119.8 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.3(9) . . ?
C42 C43 H43 120.3 . . ?
N24 C82 N25 113.8(8) . . ?
N24 C82 H82A 108.8 . . ?
N24 C82 H82B 108.8 . . ?
N25 C82 H82A 108.8 . . ?
N25 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C28 C29 C32 121.4(9) . . ?
C28 C29 C30 117.6(9) . . ?
C30 C29 C32 120.9(9) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(10) . . ?
N35 C99 H99 111.7 . . ?
N35 C99 C100 102.4(8) . . ?
N24 C99 N35 115.5(8) . . ?
N24 C99 H99 111.7 . . ?
N24 C99 C100 103.0(8) . . ?
C100 C99 H99 111.7 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
N1 C8 C5 114.4(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C6 C7 H7 119.4 . . ?
C2 C7 C6 121.2(9) . . ?
C2 C7 H7 119.4 . . ?
C15 C14 C11 120.6(10) . . ?
C18 C14 C11 122.0(10) . . ?
C18 C14 C15 117.3(11) . . ?
C12 C11 C14 121.0(10) . . ?
C10 C11 C12 117.1(10) . . ?
C10 C11 C14 121.7(10) . . ?
N6 C52 C51 124.8(10) . . ?
N6 C52 H52 117.6 . . ?
C51 C52 H52 117.6 . . ?
C3 C2 C1 121.3(9) . . ?
C7 C2 C3 118.8(9) . . ?
C7 C2 C1 119.9(9) . . ?
N3 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
N3 C26 C23 112.6(8) . . ?
H26A C26 H26B 107.8 . . ?
C23 C26 H26A 109.1 . . ?
C23 C26 H26B 109.1 . . ?
C43 C42 H42 119.3 . . ?
C43 C42 C41 121.3(9) . . ?
C41 C42 H42 119.3 . . ?
N36 C100 N23 113.1(9) . . ?
N36 C100 C99 103.3(8) . . ?
N36 C100 H100 112.4 . . ?
N23 C100 C99 102.5(8) . . ?
N23 C100 H100 112.4 . . ?
C99 C100 H100 112.4 . . ?
C42 C41 C44 121.2(9) . . ?
C40 C41 C44 121.0(9) . . ?
C40 C41 C42 117.7(9) . . ?
O30 C87 N29 126.5(10) . . ?
O30 C87 N30 125.5(10) . . ?
N29 C87 N30 107.7(8) . . ?
N6 C53 H53 118.8 . . ?
N6 C53 C54 122.4(11) . . ?
C54 C53 H53 118.8 . . ?
N1 C13 C12 120.7(10) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N33 C91 N32 113.5(8) . . ?
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 . . ?
O32 C92 N33 125.0(9) . . ?
O32 C92 N34 125.7(9) . . ?
N33 C92 N34 109.3(8) . . ?
N38 C101 N29 115.4(8) . . ?
N38 C101 H101 111.4 . . ?
N38 C101 C102 103.3(8) . . ?
N29 C101 H101 111.4 . . ?
N29 C101 C102 103.3(8) . . ?
C102 C101 H101 111.4 . . ?
C46 C47 C50 121.4(9) . . ?
C46 C47 C48 117.0(10) . . ?
C48 C47 C50 121.6(10) . . ?
O29 C85 N28 126.2(9) . . ?
O29 C85 N27 125.5(8) . . ?
N28 C85 N27 108.2(8) . . ?
N1 C9 H9 119.7 . . ?
N1 C9 C10 120.6(11) . . ?
C10 C9 H9 119.7 . . ?
N26 C84 H84A 109.1 . . ?
N26 C84 H84B 109.1 . . ?
N27 C84 N26 112.7(7) . . ?
N27 C84 H84A 109.1 . . ?
N27 C84 H84B 109.1 . . ?
H84A C84 H84B 107.8 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N37 C102 N30 115.3(8) . . ?
N37 C102 C101 103.5(8) . . ?
N37 C102 H102 111.4 . . ?
N30 C102 C101 103.1(8) . . ?
N30 C102 H102 111.4 . . ?
C101 C102 H102 111.4 . . ?
N36 C88 H88A 108.9 . . ?
N36 C88 H88B 108.9 . . ?
N30 C88 N36 113.4(8) . . ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C50 C54 H54 119.9 . . ?
C53 C54 C50 120.1(10) . . ?
C53 C54 H54 119.9 . . ?
O24 C65 N17 126.1(15) . . ?
O24 C65 N18 127.4(15) . . ?
N18 C65 N17 106.4(12) . . ?
C20 C25 C24 120.7(9) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.6(12) . . ?
C16 C15 H15 121.2 . . ?
N13 C61 N14 107.6(11) . . ?
O21 C61 N13 125.5(15) . . ?
O21 C61 N14 126.8(16) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(10) . . ?
C40 C39 H39 120.1 . . ?
C11 C10 C9 120.4(11) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N2 C17 H17 119.1 . . ?
N2 C17 C18 121.8(12) . . ?
C18 C17 H17 119.1 . . ?
N15 C78 H78 112.1 . . ?
N15 C78 C77 102.9(11) . . ?
N14 C78 N15 114.3(11) . . ?
N14 C78 H78 112.1 . . ?
N14 C78 C77 102.7(11) . . ?
C77 C78 H78 112.1 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(11) . . ?
C34 C33 H33 120.6 . . ?
C49 C48 C47 119.7(10) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
O19 C57 N10 129.0(12) . . ?
O19 C57 N9 123.9(13) . . ?
N10 C57 N9 107.2(10) . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
N9 C56 N8 113.8(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C14 C18 C17 120.7(12) . . ?
C14 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N11 C59 N12 109.7(11) . . ?
O20 C59 N11 128.1(13) . . ?
O20 C59 N12 122.2(14) . . ?
N16 C77 N13 113.1(10) . . ?
N16 C77 C78 103.2(11) . . ?
N16 C77 H77 112.1 . . ?
N13 C77 C78 103.7(12) . . ?
N13 C77 H77 112.1 . . ?
C78 C77 H77 112.1 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.3(10) . . ?
C39 C40 H40 119.4 . . ?
O18 C55 N7 126.6(15) . . ?
O18 C55 N8 124.4(14) . . ?
N7 C55 N8 108.9(11) . . ?
N16 C63 N15 107.3(11) . . ?
O25 C63 N16 128.0(15) . . ?
O25 C63 N15 124.7(15) . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.3(15) . . ?
N22 C69 N21 109.8(11) . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
N13 C60 N12 114.1(11) . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C32 C36 H36 120.8 . . ?
C32 C36 C35 118.3(11) . . ?
C35 C36 H36 120.8 . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 103.2(10) . . ?
N9 C73 N20 114.8(12) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 105.4(10) . . ?
C74 C73 H73 111.0 . . ?
O23 C67 N20 126.8(14) . . ?
O23 C67 N19 123.8(14) . . ?
N20 C67 N19 109.3(12) . . ?
N7 C71 N22 113.0(11) . . ?
N7 C71 H71 111.8 . . ?
N7 C71 C72 103.2(11) . . ?
N22 C71 H71 111.8 . . ?
N22 C71 C72 104.8(11) . . ?
C72 C71 H71 111.8 . . ?
N4 C34 C33 124.7(11) . . ?
N4 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
N11 C75 N18 115.3(11) . . ?
N11 C75 H75 112.1 . . ?
N11 C75 C76 101.8(11) . . ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 102.7(11) . . ?
C76 C75 H75 112.1 . . ?
N19 C74 N10 114.2(11) . . ?
N19 C74 C73 104.5(12) . . ?
N19 C74 H74 111.6 . . ?
N10 C74 C73 102.7(11) . . ?
N10 C74 H74 111.6 . . ?
C73 C74 H74 111.6 . . ?
N19 C66 H66A 108.5 . . ?
N19 C66 H66B 108.5 . . ?
N18 C66 N19 115.3(11) . . ?
N18 C66 H66A 108.5 . . ?
N18 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
N4 C35 C36 124.6(12) . . ?
N4 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
N15 C62 H62A 108.4 . . ?
N15 C62 H62B 108.4 . . ?
N7 C62 N15 115.7(11) 5_676 . ?
N7 C62 H62A 108.4 5_676 . ?
N7 C62 H62B 108.4 5_676 . ?
H62A C62 H62B 107.4 . . ?
N14 C70 H70A 109.1 . . ?
N14 C70 H70B 109.1 . . ?
N22 C70 N14 112.6(10) 5_676 . ?
N22 C70 H70A 109.1 5_676 . ?
N22 C70 H70B 109.1 5_676 . ?
H70A C70 H70B 107.8 . . ?
N2 C16 C15 124.7(12) . . ?
N2 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.8(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
N21 C72 C71 104.6(11) . . ?
N21 C72 H72 110.2 . . ?
N8 C72 N21 115.8(11) . . ?
N8 C72 C71 105.6(11) . . ?
N8 C72 H72 110.2 . . ?
C71 C72 H72 110.2 . . ?
N12 C76 C75 104.8(10) . . ?
N12 C76 H76 111.3 . . ?
N17 C76 N12 113.8(12) . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.3 . . ?
C75 C76 H76 111.3 . . ?
N11 C58 H58A 108.7 . . ?
N11 C58 H58B 108.7 . . ?
N10 C58 N11 114.0(11) . . ?
N10 C58 H58A 108.7 . . ?
N10 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
O13 C19 C20 119.3(7) . . ?
O12 C19 O13 117.3(7) . . ?
O12 C19 C20 123.3(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(9) . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C26 120.3(9) . . ?
C22 C23 C24 119.8(8) . . ?
C22 C23 C26 119.8(8) . . ?
O10 C1 C2 116.3(9) . . ?
O11 C1 O10 124.2(9) . . ?
O11 C1 C2 119.5(9) . . ?
N17 C64 H64A 108.7 . . ?
N17 C64 H64B 108.7 . . ?
N16 C64 N17 114.1(11) . . ?
N16 C64 H64A 108.7 . . ?
N16 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
N38 C89 N31 112.8(7) 7_676 . ?
N38 C89 H89A 109.0 7_676 . ?
N38 C89 H89B 109.0 7_676 . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
N5 C45 C46 119.2(10) . . ?
N5 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?

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 -34.9(13) . . . . ?
U1 O12 C19 C20 147.4(7) . . . . ?
U1 O10 C1 O11 4.0(15) . . . . ?
U1 O10 C1 C2 -177.2(6) . . . . ?
U2 O14 C37 O15 -1.9(10) . . . . ?
U2 O14 C37 C38 174.4(8) . . . . ?
U2 O13 C19 O12 -31.4(11) . . . . ?
U2 O13 C19 C20 146.3(6) . . . . ?
U2 O15 C37 O14 2.0(10) . . . . ?
U2 O15 C37 C38 -174.4(8) . . . . ?
U3 O18 C55 N7 -88.5(16) . . . . ?
U3 O18 C55 N8 89.4(14) . . . . ?
O14 C37 C38 C43 2.0(15) . . . . ?
O14 C37 C38 C39 -177.2(10) . . . . ?
O15 C37 C38 C43 178.4(10) . . . . ?
O15 C37 C38 C39 -0.8(15) . . . . ?
N3 C31 C30 C29 4.3(16) . . . . ?
N3 C27 C28 C29 1.3(16) . . . . ?
N3 C26 C23 C24 106.3(10) . . . . ?
N3 C26 C23 C22 -78.0(11) . . . . ?
N26 C97 C98 N34 -121.6(8) . . . . ?
N26 C97 C98 N25 -3.5(9) . . . . ?
N38 C101 C102 N37 -2.2(9) . . . . ?
N38 C101 C102 N30 118.3(8) . . . . ?
N28 C95 C96 N27 2.4(9) . . . . ?
N28 C95 C96 N32 -115.9(7) . . . . ?
N33 C97 C98 N34 -1.7(10) . . . . ?
N33 C97 C98 N25 116.5(8) . . . . ?
N5 C49 C48 C47 -1.9(15) . . . . ?
N5 C44 C41 C42 101.7(11) . . . . ?
N5 C44 C41 C40 -76.7(13) . . . . ?
N2 C17 C18 C14 -3(2) . . . . ?
N11 C75 C76 N12 -1.0(13) . . . . ?
N11 C75 C76 N17 118.7(11) . . . . ?
N15 C78 C77 N16 8.8(12) . . . . ?
N15 C78 C77 N13 126.9(10) . . . . ?
N6 C53 C54 C50 1.4(17) . . . . ?
N35 C99 C100 N36 1.3(10) . . . . ?
N35 C99 C100 N23 119.0(8) . . . . ?
N31 C95 C96 N27 122.7(7) . . . . ?
N31 C95 C96 N32 4.5(9) . . . . ?
N1 C9 C10 C11 -0.9(18) . . . . ?
N24 C99 C100 N36 -119.0(9) . . . . ?
N24 C99 C100 N23 -1.2(10) . . . . ?
N29 C101 C102 N37 -122.9(8) . . . . ?
N29 C101 C102 N30 -2.4(9) . . . . ?
C37 C38 C43 C42 179.4(9) . . . . ?
C37 C38 C39 C40 178.9(10) . . . . ?
C97 N26 C83 O28 -175.5(9) . . . . ?
C97 N26 C83 N25 6.0(10) . . . . ?
C97 N26 C84 N27 -86.5(10) . . . . ?
C97 N33 C91 N32 79.0(11) . . . . ?
C97 N33 C92 O32 175.1(10) . . . . ?
C97 N33 C92 N34 -4.4(11) . . . . ?
N14 C78 C77 N16 -110.2(10) . . . . ?
N14 C78 C77 N13 8.0(12) . . . . ?
C95 N28 C85 O29 -172.1(9) . . . . ?
C95 N28 C85 N27 5.9(10) . . . . ?
C95 N31 C90 O31 176.9(9) . . . . ?
C95 N31 C90 N32 -0.8(10) . . . . ?
C95 N31 C89 N38 84.5(11) . . . 7_676 ?
C20 C21 C22 C23 -2.7(14) . . . . ?
C5 C6 C7 C2 -0.5(14) . . . . ?
N7 C71 C72 N21 132.5(10) . . . . ?
N7 C71 C72 N8 9.9(12) . . . . ?
N22 C71 C72 N21 14.1(12) . . . . ?
N22 C71 C72 N8 -108.5(10) . . . . ?
N20 C73 C74 N19 -2.8(13) . . . . ?
N20 C73 C74 N10 -122.3(11) . . . . ?
N18 C75 C76 N12 -120.6(10) . . . . ?
N18 C75 C76 N17 -0.9(13) . . . . ?
N9 C73 C74 N19 117.9(11) . . . . ?
N9 C73 C74 N10 -1.6(14) . . . . ?
C98 N34 C93 N35 -81.6(12) . . . . ?
C98 N34 C92 O32 -176.3(10) . . . . ?
C98 N34 C92 N33 3.2(11) . . . . ?
C98 N25 C83 N26 -8.6(11) . . . . ?
C98 N25 C83 O28 172.9(9) . . . . ?
C98 N25 C82 N24 88.0(11) . . . . ?
C90 N31 C95 N28 111.5(9) . . . . ?
C90 N31 C95 C96 -2.5(10) . . . . ?
C90 N31 C89 N38 -106.3(10) . . . 7_676 ?
C90 N32 C96 N27 -115.5(9) . . . . ?
C90 N32 C96 C95 -5.3(10) . . . . ?
C90 N32 C91 N33 120.1(9) . . . . ?
C38 C43 C42 C41 0.9(16) . . . . ?
C38 C39 C40 C41 2.5(17) . . . . ?
C86 N28 C95 N31 79.1(11) 7_676 . . . ?
C86 N28 C95 C96 -166.9(8) 7_676 . . . ?
C86 N28 C85 O29 -9.9(14) 7_676 . . . ?
C86 N28 C85 N27 168.1(8) 7_676 . . . ?
C86 N29 C87 O30 -6.3(15) . . . . ?
C86 N29 C87 N30 167.7(8) . . . . ?
C86 N29 C101 N38 81.4(11) . . . . ?
C86 N29 C101 C102 -166.6(8) . . . . ?
C81 N24 C82 N25 112.3(10) . . . . ?
C81 N24 C99 N35 -111.7(10) . . . . ?
C81 N24 C99 C100 -1.0(11) . . . . ?
C81 N23 C80 N37 -117.5(10) . . . . ?
C81 N23 C100 N36 113.6(9) . . . . ?
C81 N23 C100 C99 3.1(11) . . . . ?
C51 C50 C47 C46 -41.6(14) . . . . ?
C51 C50 C47 C48 137.4(10) . . . . ?
C51 C50 C54 C53 -1.1(16) . . . . ?
C80 N37 C79 N38 172.7(8) . . . . ?
C80 N37 C79 O26 -7.2(15) . . . . ?
C80 N37 C102 N30 78.5(12) . . . . ?
C80 N37 C102 C101 -169.7(8) . . . . ?
C80 N23 C81 O27 16.2(16) . . . . ?
C80 N23 C81 N24 -164.0(9) . . . . ?
C80 N23 C100 N36 -86.5(11) . . . . ?
C80 N23 C100 C99 163.0(8) . . . . ?
C6 C5 C4 C3 -0.9(15) . . . . ?
C6 C5 C8 N1 81.0(11) . . . . ?
C6 C7 C2 C3 -0.5(14) . . . . ?
C6 C7 C2 C1 -178.0(9) . . . . ?
C83 N26 C97 N33 -115.1(8) . . . . ?
C83 N26 C97 C98 -1.2(10) . . . . ?
C83 N26 C84 N27 123.1(9) . . . . ?
C83 N25 C98 N34 118.6(9) . . . . ?
C83 N25 C98 C97 7.4(10) . . . . ?
C83 N25 C82 N24 -121.0(10) . . . . ?
C31 N3 C27 C28 -2.9(15) . . . . ?
C31 N3 C26 C23 -54.5(12) . . . . ?
C27 N3 C31 C30 0.1(15) . . . . ?
C27 N3 C26 C23 131.5(9) . . . . ?
C27 C28 C29 C32 -174.8(10) . . . . ?
C27 C28 C29 C30 2.8(16) . . . . ?
C3 C2 C1 O10 -174.5(9) . . . . ?
C3 C2 C1 O11 4.3(15) . . . . ?
C50 C51 C52 N6 -3.0(16) . . . . ?
C50 C47 C48 C49 -177.2(9) . . . . ?
C49 N5 C44 C41 -82.1(11) . . . . ?
C49 N5 C45 C46 0.6(14) . . . . ?
C94 N36 C100 N23 -115.1(10) . . . . ?
C94 N36 C100 C99 -5.1(12) . . . . ?
C94 N36 C88 N30 118.3(11) . . . . ?
C94 N35 C93 N34 -115.0(11) . . . . ?
C94 N35 C99 N24 113.9(10) . . . . ?
C94 N35 C99 C100 2.8(11) . . . . ?
C12 C11 C10 C9 2.5(17) . . . . ?
C4 C5 C6 C7 1.3(14) . . . . ?
C4 C5 C8 N1 -103.2(11) . . . . ?
C4 C3 C2 C7 0.9(15) . . . . ?
C4 C3 C2 C1 178.4(9) . . . . ?
C96 N27 C85 O29 173.7(8) . . . . ?
C96 N27 C85 N28 -4.3(10) . . . . ?
C96 N27 C84 N26 78.9(11) . . . . ?
C96 N32 C90 O31 -173.6(10) . . . . ?
C96 N32 C90 N31 4.0(10) . . . . ?
C96 N32 C91 N33 -86.0(10) . . . . ?
C44 N5 C49 C48 174.3(9) . . . . ?
C44 N5 C45 C46 -173.2(9) . . . . ?
C44 C41 C40 C39 175.5(10) . . . . ?
C79 N38 C101 N29 116.3(9) . . . . ?
C79 N38 C101 C102 4.3(10) . . . . ?
C79 N37 C80 N23 112.3(10) . . . . ?
C79 N37 C102 N30 -112.1(10) . . . . ?
C79 N37 C102 C101 -0.4(10) . . . . ?
C32 C29 C30 C31 172.0(10) . . . . ?
C32 C33 C34 N4 -1.2(19) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C93 N34 C98 N25 81.2(11) . . . . ?
C93 N34 C98 C97 -168.4(8) . . . . ?
C93 N34 C92 O32 -9.1(17) . . . . ?
C93 N34 C92 N33 170.4(9) . . . . ?
C93 N35 C94 O33 15.8(17) . . . . ?
C93 N35 C94 N36 -165.6(9) . . . . ?
C93 N35 C99 N24 -86.3(12) . . . . ?
C93 N35 C99 C100 162.6(8) . . . . ?
C28 C29 C30 C31 -5.6(16) . . . . ?
C43 C38 C39 C40 -0.2(17) . . . . ?
C43 C42 C41 C44 -177.2(10) . . . . ?
C43 C42 C41 C40 1.3(16) . . . . ?
C82 N24 C81 O27 -8.5(16) . . . . ?
C82 N24 C81 N23 171.6(9) . . . . ?
C82 N24 C99 N35 79.6(12) . . . . ?
C82 N24 C99 C100 -169.6(8) . . . . ?
C82 N25 C98 N34 -87.9(10) . . . . ?
C82 N25 C98 C97 160.9(8) . . . . ?
C82 N25 C83 N26 -161.8(8) . . . . ?
C82 N25 C83 O28 19.7(15) . . . . ?
C29 C32 C33 C34 175.7(10) . . . . ?
C29 C32 C36 C35 -174.1(11) . . . . ?
C46 C47 C48 C49 1.9(15) . . . . ?
C99 N35 C94 O33 175.4(11) . . . . ?
C99 N35 C94 N36 -6.0(12) . . . . ?
C99 N35 C93 N34 87.0(11) . . . . ?
C99 N24 C81 O27 -177.2(10) . . . . ?
C99 N24 C81 N23 2.9(12) . . . . ?
C99 N24 C82 N25 -80.1(12) . . . . ?
C21 C20 C25 C24 3.5(14) . . . . ?
C21 C20 C19 O13 -21.5(12) . . . . ?
C21 C20 C19 O12 156.1(8) . . . . ?
C21 C22 C23 C24 2.3(14) . . . . ?
C21 C22 C23 C26 -173.5(8) . . . . ?
C8 N1 C13 C12 -173.8(9) . . . . ?
C8 N1 C9 C10 175.0(10) . . . . ?
C8 C5 C6 C7 177.0(8) . . . . ?
C8 C5 C4 C3 -176.7(9) . . . . ?
C7 C2 C1 O10 2.9(13) . . . . ?
C7 C2 C1 O11 -178.3(10) . . . . ?
C14 C11 C10 C9 -172.6(11) . . . . ?
C14 C15 C16 N2 0.6(19) . . . . ?
C11 C12 C13 N1 -1.2(17) . . . . ?
C11 C14 C15 C16 176.2(11) . . . . ?
C11 C14 C18 C17 -175.0(11) . . . . ?
C52 N6 C53 C54 -2.3(16) . . . . ?
C52 C51 C50 C47 177.7(10) . . . . ?
C52 C51 C50 C54 1.8(15) . . . . ?
C2 C3 C4 C5 -0.2(15) . . . . ?
C26 N3 C31 C30 -173.7(9) . . . . ?
C26 N3 C27 C28 171.0(9) . . . . ?
C42 C41 C40 C39 -3.0(17) . . . . ?
C100 N36 C94 O33 -174.4(11) . . . . ?
C100 N36 C94 N35 7.0(12) . . . . ?
C100 N36 C88 N30 -82.4(13) . . . . ?
C100 N23 C81 O27 176.3(10) . . . . ?
C100 N23 C81 N24 -3.8(11) . . . . ?
C100 N23 C80 N37 84.2(12) . . . . ?
C87 N29 C86 N28 108.9(10) . . . 7_676 ?
C87 N29 C101 N38 -110.0(9) . . . . ?
C87 N29 C101 C102 2.0(10) . . . . ?
C87 N30 C102 N37 114.2(9) . . . . ?
C87 N30 C102 C101 2.2(10) . . . . ?
C87 N30 C88 N36 -115.4(10) . . . . ?
C53 N6 C52 C51 3.2(16) . . . . ?
C13 N1 C8 C5 -54.1(13) . . . . ?
C13 N1 C9 C10 -1.8(16) . . . . ?
C13 C12 C11 C14 173.7(10) . . . . ?
C13 C12 C11 C10 -1.5(17) . . . . ?
C91 N33 C97 N26 -83.4(10) . . . . ?
C91 N33 C97 C98 162.3(8) . . . . ?
C91 N33 C92 O32 16.8(15) . . . . ?
C91 N33 C92 N34 -162.7(9) . . . . ?
C91 N32 C90 O31 -17.3(15) . . . . ?
C91 N32 C90 N31 160.3(8) . . . . ?
C91 N32 C96 N27 88.8(10) . . . . ?
C91 N32 C96 C95 -161.0(8) . . . . ?
C92 N33 C97 N26 118.0(8) . . . . ?
C92 N33 C97 C98 3.7(10) . . . . ?
C92 N33 C91 N32 -125.1(9) . . . . ?
C92 N34 C98 N25 -111.3(9) . . . . ?
C92 N34 C98 C97 -0.8(11) . . . . ?
C92 N34 C93 N35 112.6(11) . . . . ?
C101 N38 C79 O26 175.2(9) . . . . ?
C101 N38 C79 N37 -4.6(11) . . . . ?
C101 N29 C86 N28 -83.7(11) . . . 7_676 ?
C101 N29 C87 O30 -174.8(9) . . . . ?
C101 N29 C87 N30 -0.7(10) . . . . ?
C47 C50 C54 C53 -176.9(10) . . . . ?
C47 C46 C45 N5 -0.5(15) . . . . ?
C85 N28 C95 N31 -119.1(8) . . . . ?
C85 N28 C95 C96 -5.1(10) . . . . ?
C85 N27 C96 N32 111.5(9) . . . . ?
C85 N27 C96 C95 1.0(9) . . . . ?
C85 N27 C84 N26 -115.5(9) . . . . ?
C9 N1 C8 C5 129.1(10) . . . . ?
C9 N1 C13 C12 2.9(15) . . . . ?
C84 N26 C97 N33 91.4(10) . . . . ?
C84 N26 C97 C98 -154.7(8) . . . . ?
C84 N26 C83 O28 -22.3(14) . . . . ?
C84 N26 C83 N25 159.2(8) . . . . ?
C84 N27 C96 N32 -81.8(10) . . . . ?
C84 N27 C96 C95 167.8(8) . . . . ?
C84 N27 C85 O29 6.8(14) . . . . ?
C84 N27 C85 N28 -171.2(8) . . . . ?
C102 N37 C80 N23 -79.2(12) . . . . ?
C102 N37 C79 N38 2.9(11) . . . . ?
C102 N37 C79 O26 -176.9(10) . . . . ?
C102 N30 C87 O30 173.1(9) . . . . ?
C102 N30 C87 N29 -1.0(11) . . . . ?
C102 N30 C88 N36 83.0(12) . . . . ?
C88 N36 C94 O33 -13.3(18) . . . . ?
C88 N36 C94 N35 168.1(9) . . . . ?
C88 N36 C100 N23 84.3(12) . . . . ?
C88 N36 C100 C99 -165.7(9) . . . . ?
C88 N30 C87 O30 9.5(15) . . . . ?
C88 N30 C87 N29 -164.6(8) . . . . ?
C88 N30 C102 N37 -82.8(12) . . . . ?
C88 N30 C102 C101 165.2(8) . . . . ?
C54 C50 C47 C46 134.1(11) . . . . ?
C54 C50 C47 C48 -46.9(15) . . . . ?
C65 N17 C76 N12 119.5(13) . . . . ?
C65 N17 C76 C75 6.2(14) . . . . ?
C65 N17 C64 N16 -127.8(13) . . . . ?
C65 N18 C75 N11 -114.5(14) . . . . ?
C65 N18 C75 C76 -4.7(14) . . . . ?
C65 N18 C66 N19 112.0(15) . . . . ?
C25 C20 C21 C22 -0.2(13) . . . . ?
C25 C20 C19 O13 154.4(8) . . . . ?
C25 C20 C19 O12 -28.0(13) . . . . ?
C25 C24 C23 C26 176.8(9) . . . . ?
C25 C24 C23 C22 1.0(14) . . . . ?
C15 C14 C11 C12 -156.6(11) . . . . ?
C15 C14 C11 C10 18.4(17) . . . . ?
C15 C14 C18 C17 3.1(18) . . . . ?
C61 N13 C77 N16 106.8(14) . . . . ?
C61 N13 C77 C78 -4.3(13) . . . . ?
C61 N13 C60 N12 -113.6(13) . . . . ?
C61 N14 C78 N15 -120.3(13) . . . . ?
C61 N14 C78 C77 -9.6(13) . . . . ?
C61 N14 C70 N22 127.7(12) . . . 5_676 ?
C39 C38 C43 C42 -1.4(16) . . . . ?
C17 N2 C16 C15 -0.4(19) . . . . ?
C78 N15 C63 N16 -4.8(15) . . . . ?
C78 N15 C63 O25 177.7(12) . . . . ?
C78 N15 C62 N7 82.9(15) . . . 5_676 ?
C78 N14 C61 N13 7.4(13) . . . . ?
C78 N14 C61 O21 -173.2(12) . . . . ?
C78 N14 C70 N22 -76.2(15) . . . 5_676 ?
C33 C32 C29 C28 24.8(16) . . . . ?
C33 C32 C29 C30 -152.6(11) . . . . ?
C33 C32 C36 C35 1.3(17) . . . . ?
C57 N10 C74 N19 -116.1(14) . . . . ?
C57 N10 C74 C73 -3.7(15) . . . . ?
C57 N10 C58 N11 110.4(13) . . . . ?
C57 N9 C56 N8 -117.1(13) . . . . ?
C57 N9 C73 N20 119.0(12) . . . . ?
C57 N9 C73 C74 6.2(15) . . . . ?
C56 N8 C55 O18 -11.1(18) . . . . ?
C56 N8 C55 N7 167.1(10) . . . . ?
C56 N8 C72 N21 73.6(16) . . . . ?
C56 N8 C72 C71 -171.3(11) . . . . ?
C56 N9 C57 O19 14(2) . . . . ?
C56 N9 C57 N10 -165.1(12) . . . . ?
C56 N9 C73 N20 -85.3(15) . . . . ?
C56 N9 C73 C74 161.9(12) . . . . ?
C18 C14 C11 C12 21.5(17) . . . . ?
C18 C14 C11 C10 -163.5(12) . . . . ?
C18 C14 C15 C16 -1.9(17) . . . . ?
C59 N11 C75 N18 113.2(14) . . . . ?
C59 N11 C75 C76 2.9(15) . . . . ?
C59 N11 C58 N10 -109.5(14) . . . . ?
C59 N12 C60 N13 121.4(14) . . . . ?
C59 N12 C76 N17 -113.9(13) . . . . ?
C59 N12 C76 C75 -1.1(14) . . . . ?
C77 N16 C63 N15 11.3(15) . . . . ?
C77 N16 C63 O25 -171.3(13) . . . . ?
C77 N16 C64 N17 -78.9(15) . . . . ?
C77 N13 C61 O21 179.1(11) . . . . ?
C77 N13 C61 N14 -1.5(13) . . . . ?
C77 N13 C60 N12 84.7(14) . . . . ?
C55 N7 C71 N22 105.5(13) . . . . ?
C55 N7 C71 C72 -7.1(13) . . . . ?
C55 N8 C56 N9 122.2(12) . . . . ?
C55 N8 C72 N21 -125.1(13) . . . . ?
C55 N8 C72 C71 -9.9(13) . . . . ?
C63 N16 C77 N13 -124.0(14) . . . . ?
C63 N16 C77 C78 -12.6(14) . . . . ?
C63 N16 C64 N17 133.4(12) . . . . ?
C63 N15 C78 N14 107.7(14) . . . . ?
C63 N15 C78 C77 -2.8(14) . . . . ?
C63 N15 C62 N7 -116.4(14) . . . 5_676 ?
C69 N22 C71 N7 -119.4(12) . . . . ?
C69 N22 C71 C72 -7.8(12) . . . . ?
C69 N21 C68 N20 -92.9(15) . . . . ?
C69 N21 C72 N8 99.6(14) . . . . ?
C69 N21 C72 C71 -16.1(13) . . . . ?
C60 N12 C59 N11 161.8(13) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C76 N17 86.2(15) . . . . ?
C60 N12 C76 C75 -161.0(12) . . . . ?
C60 N13 C61 O21 15.9(19) . . . . ?
C60 N13 C61 N14 -164.7(10) . . . . ?
C60 N13 C77 N16 -89.8(15) . . . . ?
C60 N13 C77 C78 159.2(11) . . . . ?
C36 C32 C29 C28 -159.9(11) . . . . ?
C36 C32 C29 C30 22.7(16) . . . . ?
C36 C32 C33 C34 0.1(17) . . . . ?
C73 N20 C67 O23 -176.9(12) . . . . ?
C73 N20 C67 N19 4.9(15) . . . . ?
C73 N20 C68 N21 -79.3(16) . . . . ?
C73 N9 C57 O19 170.8(13) . . . . ?
C73 N9 C57 N10 -8.6(15) . . . . ?
C73 N9 C56 N8 89.4(15) . . . . ?
C67 N20 C73 N9 -115.2(13) . . . . ?
C67 N20 C73 C74 -1.2(14) . . . . ?
C67 N20 C68 N21 112.6(15) . . . . ?
C67 N19 C74 N10 117.3(13) . . . . ?
C67 N19 C74 C73 5.9(14) . . . . ?
C67 N19 C66 N18 -111.2(14) . . . . ?
C71 N7 C55 O18 179.3(11) . . . . ?
C71 N7 C55 N8 1.1(14) . . . . ?
C71 N22 C69 O22 -178.2(11) . . . . ?
C71 N22 C69 N21 -2.2(13) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C75 N11 C59 N12 -3.8(16) . . . . ?
C75 N11 C59 O20 174.0(13) . . . . ?
C75 N11 C58 N10 78.8(15) . . . . ?
C75 N18 C65 N17 8.5(15) . . . . ?
C75 N18 C65 O24 -174.4(13) . . . . ?
C75 N18 C66 N19 -89.4(16) . . . . ?
C74 N19 C67 O23 174.8(12) . . . . ?
C74 N19 C67 N20 -6.9(15) . . . . ?
C74 N19 C66 N18 78.8(18) . . . . ?
C74 N10 C57 O19 -171.8(14) . . . . ?
C74 N10 C57 N9 7.6(15) . . . . ?
C74 N10 C58 N11 -91.5(15) . . . . ?
C66 N19 C67 O23 3(2) . . . . ?
C66 N19 C67 N20 -178.3(12) . . . . ?
C66 N19 C74 N10 -71.6(18) . . . . ?
C66 N19 C74 C73 177.0(12) . . . . ?
C66 N18 C65 N17 168.8(12) . . . . ?
C66 N18 C65 O24 -14(2) . . . . ?
C66 N18 C75 N11 85.2(16) . . . . ?
C66 N18 C75 C76 -165.1(11) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C62 N15 C78 N14 -89.7(15) . . . . ?
C62 N15 C78 C77 159.8(12) . . . . ?
C62 N15 C63 N16 -167.0(12) . . . . ?
C62 N15 C63 O25 15(2) . . . . ?
C62 N7 C55 O18 0.6(19) 5_676 . . . ?
C62 N7 C55 N8 -177.6(11) 5_676 . . . ?
C62 N7 C71 N22 -75.8(16) 5_676 . . . ?
C62 N7 C71 C72 171.6(12) 5_676 . . . ?
C70 N14 C61 N13 166.3(10) . . . . ?
C70 N14 C61 O21 -14.3(19) . . . . ?
C70 N14 C78 N15 82.4(16) . . . . ?
C70 N14 C78 C77 -166.9(11) . . . . ?
C70 N22 C69 O22 -25.7(19) 5_676 . . . ?
C70 N22 C69 N21 150.3(11) 5_676 . . . ?
C70 N22 C71 N7 89.4(15) 5_676 . . . ?
C70 N22 C71 C72 -158.9(12) 5_676 . . . ?
C16 N2 C17 C18 1.6(19) . . . . ?
C68 N21 C69 O22 7.5(19) . . . . ?
C68 N21 C69 N22 -168.6(11) . . . . ?
C68 N21 C72 N8 -80.0(16) . . . . ?
C68 N21 C72 C71 164.3(11) . . . . ?
C68 N20 C73 N9 75.3(16) . . . . ?
C68 N20 C73 C74 -170.6(12) . . . . ?
C68 N20 C67 O23 -8(2) . . . . ?
C68 N20 C67 N19 174.3(12) . . . . ?
C72 N21 C69 O22 -172.1(11) . . . . ?
C72 N21 C69 N22 11.7(13) . . . . ?
C72 N21 C68 N20 86.7(15) . . . . ?
C72 N8 C56 N9 -79.0(14) . . . . ?
C72 N8 C55 O18 -172.6(11) . . . . ?
C72 N8 C55 N7 5.7(13) . . . . ?
C76 N12 C59 N11 3.0(15) . . . . ?
C76 N12 C59 O20 -175.0(12) . . . . ?
C76 N12 C60 N13 -82.0(16) . . . . ?
C76 N17 C65 O24 173.6(13) . . . . ?
C76 N17 C65 N18 -9.2(15) . . . . ?
C76 N17 C64 N16 79.4(16) . . . . ?
C58 N11 C59 N12 -176.3(11) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C75 N18 -74.4(17) . . . . ?
C58 N11 C75 C76 175.4(11) . . . . ?
C58 N10 C57 O19 -11(2) . . . . ?
C58 N10 C57 N9 167.9(11) . . . . ?
C58 N10 C74 N19 84.3(17) . . . . ?
C58 N10 C74 C73 -163.3(12) . . . . ?
C19 C20 C21 C22 175.8(8) . . . . ?
C19 C20 C25 C24 -172.5(8) . . . . ?
C23 C24 C25 C20 -3.9(14) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C65 N18 -164.7(12) . . . . ?
C64 N17 C76 N12 -86.3(16) . . . . ?
C64 N17 C76 C75 160.3(12) . . . . ?
C64 N16 C77 N13 86.8(16) . . . . ?
C64 N16 C77 C78 -161.8(11) . . . . ?
C64 N16 C63 N15 161.9(11) . . . . ?
C64 N16 C63 O25 -21(2) . . . . ?
C89 N38 C79 O26 15.3(15) 7_676 . . . ?
C89 N38 C79 N37 -164.6(8) 7_676 . . . ?
C89 N38 C101 N29 -83.9(11) 7_676 . . . ?
C89 N38 C101 C102 164.1(8) 7_676 . . . ?
C89 N31 C95 N28 -78.5(11) . . . . ?
C89 N31 C95 C96 167.6(8) . . . . ?
C89 N31 C90 O31 6.4(15) . . . . ?
C89 N31 C90 N32 -171.2(8) . . . . ?
C45 N5 C49 C48 0.7(15) . . . . ?
C45 N5 C44 C41 91.8(10) . . . . ?
C45 C46 C47 C50 178.4(9) . . . . ?
C45 C46 C47 C48 -0.7(15) . . . . ?

_smtbx_masks_special_details     ?
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 -0.307 0.250 1082.7 290.5 ?
2 0.000 -0.284 0.750 1082.7 290.2 ?
3 0.189 0.332 0.189 54.9 24.3 ?
4 0.189 0.668 0.689 54.9 28.0 ?
5 0.311 0.168 0.811 54.9 26.1 ?
6 0.500 0.713 0.750 1082.7 290.2 ?
7 0.500 0.045 0.250 1082.7 290.5 ?
8 0.311 0.832 0.311 54.9 22.5 ?
9 0.689 0.168 0.689 54.9 28.0 ?
10 0.689 0.832 0.189 54.9 24.3 ?
11 0.811 0.332 0.311 54.9 22.5 ?
12 0.811 0.668 0.811 54.9 26.1 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_210K_B  
;
PROBLEM:  D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with water molecules have been removed by the solvent-masking
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_210K_B  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_210K_B  
;
PROBLEM: Check Calcd Resid. Dens. 1.61Ang From O7 -2.84 eA-3
Check Calcd Resid. Dens. 0.66Ang From U3 -2.58 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT973_U3bcbpy3CB8_210K_B  
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.74 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_280K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218701'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.254(3)
_cell_length_b                   17.1723(12)
_cell_length_c                   36.173(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.907(2)
_cell_angle_gamma                90
_cell_volume                     24961(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7681.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            127803
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      280.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19027
_reflns_number_total             28285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.609
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28285
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.013
_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)+(0.0726P)²+494.6112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1742
_refine_special_details          ?
_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
3.a Riding coordinates:
 O16(H16A,H16B)
3.b Rotating group:
 O17(H17A,H17B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C96(H96), C98(H98), C101(H101), C99(H99), C100(H100),
 C78(H78), C77(H77), C71(H71), C102(H102), C74(H74), C72(H72), C73(H73),
 C75(H75), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C93(H93A,H93B), C89(H89A,H89B), C56(H56A,H56B), C84(H84A,
 H84B), C26(H26A,H26B), C44(H44A,H44B), C82(H82A,H82B), C8(H8A,H8B), C64(H64A,
 H64B), C66(H66A,H66B), C60(H60A,H60B), C91(H91A,H91B), C88(H88A,H88B),
 C70(H70A,H70B), C62(H62A,H62B), C58(H58A,H58B), C68(H68A,H68B), C80(H80A,H80B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C46(H46), C28(H28), C7(H7), C12(H12), C6(H6),
 C27(H27), C13(H13), C42(H42), C30(H30), C4(H4), C31(H31), C24(H24), C49(H49),
 C10(H10), C43(H43), C45(H45), C52(H52), C51(H51), C53(H53), C54(H54), C39(H39),
  C48(H48), C3(H3), C18(H18), C9(H9), C35(H35), C36(H36), C15(H15), C17(H17),
 C40(H40), C33(H33), C34(H34), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33024(2) -0.36120(2) 0.34309(2) 0.02609(8) Uani 1 1 d . . . . .
U2 U 0.34323(2) -0.56636(2) 0.29144(2) 0.02693(9) Uani 1 1 d . . . . .
U3 U 0.40867(2) -0.41802(2) 0.36094(2) 0.04127(11) Uani 1 1 d . . . . .
O22 O 0.5808(2) -0.1612(5) 0.4821(4) 0.071(3) Uani 1 1 d . . . . .
O7 O 0.35625(15) -0.4560(3) 0.3324(2) 0.0351(15) Uani 1 1 d . . . . .
O8 O 0.38749(15) -0.3344(4) 0.3867(2) 0.0388(16) Uani 1 1 d . . . . .
O13 O 0.29362(16) -0.5621(4) 0.2838(2) 0.0396(16) Uani 1 1 d . . . . .
O12 O 0.28226(15) -0.4384(4) 0.2829(2) 0.0358(15) Uani 1 1 d . . . . .
O3 O 0.36078(17) -0.6286(4) 0.3400(2) 0.0429(17) Uani 1 1 d . . . . .
O14 O 0.31259(16) -0.6836(4) 0.2412(2) 0.0385(16) Uani 1 1 d . . . . .
O10 O 0.34123(16) -0.2461(4) 0.3880(2) 0.0360(15) Uani 1 1 d . . . . .
O2 O 0.32498(17) -0.3043(3) 0.2979(2) 0.0364(15) Uani 1 1 d . . . . .
O9 O 0.39618(17) -0.5315(4) 0.3172(3) 0.051(2) Uani 1 1 d . . . . .
O4 O 0.32328(17) -0.5102(4) 0.2411(2) 0.0420(16) Uani 1 1 d . . . . .
O1 O 0.33266(17) -0.4151(4) 0.3869(2) 0.0374(15) Uani 1 1 d . . . . .
O15 O 0.35905(17) -0.6504(4) 0.2521(2) 0.0421(17) Uani 1 1 d . . . . .
O6 O 0.39365(18) -0.3608(5) 0.3111(3) 0.0512(19) Uani 1 1 d . . . . .
O16 O 0.27682(17) -0.3038(5) 0.3186(2) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.277763 -0.293630 0.342367 0.077 Uiso 1 1 d R U . . .
H16B H 0.261543 -0.337900 0.304017 0.077 Uiso 1 1 d R U . . .
O18 O 0.45123(17) -0.3142(4) 0.4039(3) 0.054(2) Uani 1 1 d . . . . .
O11 O 0.3855(2) -0.2787(4) 0.4575(3) 0.063(2) Uani 1 1 d . . . . .
O5 O 0.42760(19) -0.4734(4) 0.4122(3) 0.060(2) Uani 1 1 d . . . . .
O26 O 0.22442(19) -0.0453(4) 0.5618(3) 0.0484(18) Uani 1 1 d . . . . .
N35 N 0.1165(2) 0.1037(5) 0.3505(3) 0.040(2) Uani 1 1 d . . . . .
N29 N 0.16220(19) 0.1467(4) 0.5602(3) 0.0346(18) Uani 1 1 d . . . . .
O29 O 0.19916(17) 0.3489(4) 0.6034(3) 0.0427(17) Uani 1 1 d . . . . .
N34 N 0.3654(2) 0.3424(5) 0.6921(3) 0.042(2) Uani 1 1 d . . . . .
N33 N 0.3319(2) 0.2720(4) 0.7001(3) 0.0340(18) Uani 1 1 d . . . . .
C19 C 0.27177(19) -0.5075(4) 0.2719(3) 0.0190(15) Uani 1 1 d . U . . .
C95 C 0.2336(2) 0.1738(5) 0.6645(3) 0.032(2) Uani 1 1 d . . . . .
H95 H 0.227722 0.156755 0.684696 0.039 Uiso 1 1 calc R U . . .
N26 N 0.2935(2) 0.3795(4) 0.6738(3) 0.0346(17) Uani 1 1 d . . . . .
N27 N 0.25004(18) 0.3002(4) 0.6643(3) 0.0319(17) Uani 1 1 d . . . . .
N3 N 0.11329(19) -0.5902(5) 0.1334(3) 0.0370(19) Uani 1 1 d . . . . .
O19 O 0.41888(19) -0.1483(5) 0.3128(3) 0.058(2) Uani 1 1 d . . . . .
N38 N 0.1998(2) 0.0358(4) 0.5843(3) 0.0342(17) Uani 1 1 d . . . . .
O30 O 0.1326(2) 0.2336(4) 0.5002(3) 0.055(2) Uani 1 1 d . . . . .
O31 O 0.29086(19) 0.0716(4) 0.6581(3) 0.0461(17) Uani 1 1 d . . . . .
O17 O 0.4604(3) -0.4539(6) 0.3648(4) 0.105(4) Uani 1 1 d . . . . .
H17A H 0.473641 -0.415217 0.375387 0.157 Uiso 1 1 d R U . . .
H17B H 0.454405 -0.459849 0.337436 0.157 Uiso 1 1 d R U . . .
N5 N 0.3174(2) -0.9368(5) 0.0881(3) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.2722(2) -0.7574(6) -0.1154(3) 0.053(2) Uani 1 1 d . . . . .
O23 O 0.5599(2) -0.0457(6) 0.3872(3) 0.066(2) Uani 1 1 d . . . . .
N37 N 0.1686(2) -0.0114(5) 0.5133(3) 0.0379(19) Uani 1 1 d . . . . .
N10 N 0.4481(2) -0.0765(6) 0.2943(4) 0.053(2) Uani 1 1 d . . . . .
N28 N 0.20709(19) 0.2197(4) 0.6262(3) 0.0334(17) Uani 1 1 d . . . . .
N11 N 0.4296(2) 0.0550(6) 0.2881(4) 0.058(3) Uani 1 1 d . . . . .
N12 N 0.4222(2) 0.1577(6) 0.3179(4) 0.064(3) Uani 1 1 d . . . . .
O28 O 0.26945(18) 0.4788(4) 0.6202(3) 0.0484(18) Uani 1 1 d . . . . .
N32 N 0.2875(2) 0.1896(4) 0.6853(3) 0.0339(17) Uani 1 1 d . . . . .
N17 N 0.4803(3) 0.1959(7) 0.3564(4) 0.065(3) Uani 1 1 d . . . . .
N13 N 0.4215(2) 0.2409(6) 0.3706(4) 0.068(3) Uani 1 1 d . . . . .
N15 N 0.4815(3) 0.3322(6) 0.4676(4) 0.067(3) Uani 1 1 d . . . . .
O32 O 0.3662(2) 0.2074(4) 0.6881(3) 0.055(2) Uani 1 1 d . . . . .
N23 N 0.1518(2) -0.0238(5) 0.4355(3) 0.042(2) Uani 1 1 d . . . . .
O20 O 0.38952(19) 0.0519(5) 0.2999(3) 0.060(2) Uani 1 1 d . . . . .
N2 N 0.2249(4) 0.2117(8) 0.5488(6) 0.085(4) Uani 1 1 d . . . . .
O33 O 0.1050(2) 0.2099(5) 0.3784(3) 0.060(2) Uani 1 1 d . . . . .
N14 N 0.4274(2) 0.2757(6) 0.4344(4) 0.061(3) Uani 1 1 d . . . . .
N25 N 0.3252(2) 0.4487(5) 0.6622(3) 0.0401(19) Uani 1 1 d . . . . .
N1 N 0.3376(2) 0.0894(4) 0.5064(3) 0.0372(19) Uani 1 1 d . . . . .
O27 O 0.1983(2) -0.0641(5) 0.4417(3) 0.058(2) Uani 1 1 d . . . . .
C97 C 0.3269(2) 0.3513(5) 0.7082(3) 0.0304(19) Uani 1 1 d . . . . .
H97 H 0.333246 0.357539 0.739497 0.036 Uiso 1 1 calc R U . . .
N24 N 0.1538(2) -0.0066(5) 0.3762(3) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.3347(2) -0.6964(5) 0.2351(3) 0.032(2) Uani 1 1 d . . . . .
O24 O 0.5332(2) 0.1483(6) 0.3912(3) 0.069(2) Uani 1 1 d . . . . .
C96 C 0.2638(2) 0.2287(5) 0.6903(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 0.272786 0.235480 0.722771 0.038 Uiso 1 1 calc R U . . .
C86 C 0.1717(2) 0.1994(6) 0.5973(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.166468 0.175653 0.616563 0.046 Uiso 1 1 calc R U . . .
H86B H 0.158653 0.246655 0.584264 0.046 Uiso 1 1 calc R U . . .
O21 O 0.3907(2) 0.1755(5) 0.3891(4) 0.080(3) Uani 1 1 d . . . . .
N9 N 0.4683(2) -0.1903(6) 0.3298(4) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.1932(2) -0.6192(5) 0.1996(3) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.185031 -0.664315 0.181845 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1725(2) -0.5749(5) 0.2045(3) 0.031(2) Uani 1 1 d . . . . .
N16 N 0.4787(2) 0.2796(6) 0.4098(4) 0.055(3) Uani 1 1 d . . . . .
N36 N 0.1152(2) 0.0871(5) 0.4106(3) 0.044(2) Uani 1 1 d . . . . .
N18 N 0.4877(3) 0.0949(6) 0.3250(4) 0.058(3) Uani 1 1 d . . . . .
N4 N -0.0238(3) -0.5109(8) -0.0956(3) 0.071(3) Uani 1 1 d . . . . .
N30 N 0.1333(2) 0.1025(5) 0.4888(3) 0.044(2) Uani 1 1 d . . . . .
N31 N 0.2440(2) 0.1087(4) 0.6507(3) 0.0348(18) Uani 1 1 d . . . . .
C2 C 0.3623(2) -0.1531(6) 0.4473(3) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.2379(2) -0.5290(5) 0.2467(3) 0.0275(18) Uani 1 1 d . . . . .
C79 C 0.2006(3) -0.0109(5) 0.5539(3) 0.037(2) Uani 1 1 d . . . . .
C21 C 0.2260(2) -0.5971(5) 0.2210(3) 0.0312(19) Uani 1 1 d . . . . .
H21 H 0.239915 -0.627824 0.218062 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2170(2) -0.4828(6) 0.2506(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.224556 -0.435798 0.266575 0.043 Uiso 1 1 calc R U . . .
C98 C 0.3491(2) 0.3994(5) 0.7017(3) 0.034(2) Uani 1 1 d . . . . .
H98 H 0.365109 0.430381 0.729191 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2940(3) 0.4403(5) 0.6492(3) 0.037(2) Uani 1 1 d . . . . .
C93 C 0.3929(2) 0.3600(7) 0.6919(3) 0.042(2) Uani 1 1 d . . . . .
H93A H 0.404908 0.312215 0.696615 0.050 Uiso 1 1 calc R U . . .
H93B H 0.407923 0.394443 0.717594 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2977(3) -0.8667(6) 0.0071(4) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.2951(3) 0.1261(6) 0.5278(4) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.3310(3) -0.8812(7) 0.0421(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.346953 -0.866677 0.038148 0.056 Uiso 1 1 calc R U . . .
O25 O 0.5300(2) 0.2996(6) 0.4787(4) 0.081(3) Uani 1 1 d . . . . .
C38 C 0.3332(2) -0.7678(6) 0.2090(3) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.0682(3) -0.6378(6) 0.0608(4) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.054531 -0.678947 0.042346 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2708(3) 0.1527(7) 0.5361(4) 0.054(3) Uani 1 1 d . . . . .
C101 C 0.1671(3) 0.0632(6) 0.5664(3) 0.039(2) Uani 1 1 d . . . . .
H101 H 0.159758 0.042561 0.584232 0.047 Uiso 1 1 calc R U . . .
C89 C 0.2267(3) 0.0356(6) 0.6335(3) 0.038(2) Uani 1 1 d . . . . .
H89A H 0.217771 0.022284 0.650087 0.046 Uiso 1 1 calc R U . . .
H89B H 0.242529 -0.004616 0.639839 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2879(3) -0.8276(6) -0.0358(4) 0.039(2) Uani 1 1 d . . . . .
C81 C 0.1711(3) -0.0347(6) 0.4206(4) 0.041(2) Uani 1 1 d . . . . .
C99 C 0.1206(3) 0.0215(6) 0.3585(4) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.102983 -0.008029 0.331389 0.053 Uiso 1 1 calc R U . . .
C90 C 0.2758(3) 0.1190(5) 0.6637(3) 0.036(2) Uani 1 1 d . . . . .
C87 C 0.1428(2) 0.1693(6) 0.5155(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.3375(2) -0.1020(5) 0.4184(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.320635 -0.117780 0.388348 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2844(3) 0.0899(6) 0.4872(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.261949 0.077350 0.466024 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3364(2) -0.0265(6) 0.4321(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.319704 0.008166 0.411352 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0936(3) -0.6498(6) 0.1068(4) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.097257 -0.699273 0.119493 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3060(3) 0.0719(6) 0.4774(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.298185 0.046967 0.449781 0.053 Uiso 1 1 calc R U . . .
C94 C 0.1109(3) 0.1424(7) 0.3791(4) 0.045(3) Uani 1 1 d . . . . .
C42 C 0.3067(3) -0.8857(6) 0.1689(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.289307 -0.921212 0.156749 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0850(3) -0.5065(6) 0.0696(4) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.083180 -0.457900 0.056945 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3867(3) -0.0568(6) 0.5086(4) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.403300 -0.042652 0.539044 0.052 Uiso 1 1 calc R U . . .
C56 C 0.4655(3) -0.2691(7) 0.3401(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.469518 -0.303929 0.322785 0.064 Uiso 1 1 calc R U . . .
H56B H 0.442955 -0.278031 0.329846 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1095(3) -0.5187(6) 0.1155(4) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.123494 -0.478152 0.134148 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1844(2) -0.5076(7) 0.2304(3) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.170711 -0.478577 0.234509 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2853(3) -0.9244(6) 0.0549(5) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.269813 -0.939030 0.059725 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4794(3) -0.3134(6) 0.4154(5) 0.054(3) Uani 1 1 d . . . . .
C10 C 0.3289(3) 0.1406(8) 0.5589(4) 0.063(4) Uani 1 1 d . . . . .
H10 H 0.337417 0.162633 0.587543 0.075 Uiso 1 1 calc R U . . .
C100 C 0.1203(3) 0.0089(6) 0.4005(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.102146 -0.025942 0.392777 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0336(2) -0.5471(6) -0.0071(3) 0.039(2) Uani 1 1 d . . . . .
C43 C 0.3081(3) -0.8211(6) 0.1929(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.292257 -0.813820 0.198078 0.053 Uiso 1 1 calc R U . . .
C45 C 0.3409(3) -0.9168(7) 0.0829(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.363253 -0.926703 0.106128 0.057 Uiso 1 1 calc R U . . .
C52 C 0.2955(3) -0.7305(7) -0.0751(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.306205 -0.685490 -0.074163 0.061 Uiso 1 1 calc R U . . .
C69 C 0.5628(3) -0.2207(8) 0.4658(5) 0.063(4) Uani 1 1 d . . . . .
C84 C 0.2679(2) 0.3729(5) 0.6804(4) 0.037(2) Uani 1 1 d . . . . .
H84A H 0.278002 0.378508 0.713093 0.045 Uiso 1 1 calc R U . . .
H84B H 0.252140 0.415312 0.664219 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1375(2) -0.6035(7) 0.1842(4) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.138315 -0.658733 0.190442 0.054 Uiso 1 1 calc R U . . .
H26B H 0.129563 -0.576844 0.199607 0.054 Uiso 1 1 calc R U . . .
C51 C 0.3061(3) -0.7619(6) -0.0338(4) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.324080 -0.741600 -0.005792 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3292(3) -0.9665(6) 0.1351(4) 0.050(3) Uani 1 1 d . . . . .
H44A H 0.350718 -0.991379 0.150601 0.060 Uiso 1 1 calc R U . . .
H44B H 0.313528 -1.004396 0.131779 0.060 Uiso 1 1 calc R U . . .
C53 C 0.2542(3) -0.8187(8) -0.1184(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.236547 -0.837062 -0.147307 0.069 Uiso 1 1 calc R U . . .
C54 C 0.2619(3) -0.8545(7) -0.0791(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.249464 -0.897056 -0.081584 0.062 Uiso 1 1 calc R U . . .
C82 C 0.3362(3) 0.5196(6) 0.6528(4) 0.045(3) Uani 1 1 d . . . . .
H82A H 0.318167 0.557192 0.638103 0.053 Uiso 1 1 calc R U . . .
H82B H 0.354684 0.541693 0.681889 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3618(3) 0.0771(5) 0.4948(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.356612 0.113902 0.470945 0.049 Uiso 1 1 calc R U . . .
H8B H 0.384162 0.088309 0.522032 0.049 Uiso 1 1 calc R U . . .
C85 C 0.2173(2) 0.2945(5) 0.6285(3) 0.032(2) Uani 1 1 d . . . . .
C78 C 0.4466(3) 0.3331(6) 0.4300(5) 0.063(4) Uani 1 1 d . . . . .
H78 H 0.437141 0.385451 0.424721 0.076 Uiso 1 1 calc R U . . .
C61 C 0.4106(3) 0.2257(7) 0.3967(5) 0.059(3) Uani 1 1 d . . . . .
C39 C 0.3569(3) -0.7784(7) 0.2029(4) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.373701 -0.741720 0.213926 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2745(3) -0.8913(7) 0.0143(4) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.251865 -0.884761 -0.008776 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3869(3) -0.1292(6) 0.4926(3) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.404016 -0.163571 0.512639 0.047 Uiso 1 1 calc R U . . .
C63 C 0.5001(3) 0.3046(7) 0.4540(5) 0.062(3) Uani 1 1 d . . . . .
C64 C 0.4908(3) 0.2705(9) 0.3821(5) 0.083(5) Uani 1 1 d . . . . .
H64A H 0.514907 0.273294 0.402281 0.099 Uiso 1 1 calc R U . . .
H64B H 0.482540 0.313286 0.360276 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2395(4) 0.1249(8) 0.5120(6) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.232726 0.084885 0.490750 0.089 Uiso 1 1 calc R U . . .
C65 C 0.5042(3) 0.1464(8) 0.3605(5) 0.063(4) Uani 1 1 d . . . . .
C77 C 0.4445(3) 0.3041(7) 0.3887(5) 0.060(3) Uani 1 1 d . . . . .
H77 H 0.437168 0.345148 0.365688 0.073 Uiso 1 1 calc R U . . .
C66 C 0.5047(3) 0.0460(8) 0.3138(5) 0.069(4) Uani 1 1 d . . . . .
H66A H 0.527620 0.063303 0.331033 0.083 Uiso 1 1 calc R U . . .
H66B H 0.494599 0.052025 0.281139 0.083 Uiso 1 1 calc R U . . .
C71 C 0.5364(3) -0.3352(7) 0.4589(5) 0.057(3) Uani 1 1 d . . . . .
H71 H 0.547897 -0.385322 0.466386 0.068 Uiso 1 1 calc R U . . .
C41 C 0.3316(3) -0.8972(6) 0.1630(4) 0.044(3) Uani 1 1 d . . . . .
C9 C 0.3499(3) 0.1223(8) 0.5475(4) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.372557 0.132710 0.568186 0.069 Uiso 1 1 calc R U . . .
C92 C 0.3554(3) 0.2677(6) 0.6927(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.4037(3) 0.2133(8) 0.3252(5) 0.072(4) Uani 1 1 d . . . . .
H60A H 0.397269 0.257194 0.304561 0.087 Uiso 1 1 calc R U . . .
H60B H 0.383434 0.188491 0.316990 0.087 Uiso 1 1 calc R U . . .
C102 C 0.1457(3) 0.0303(5) 0.5163(3) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.127518 -0.002919 0.510026 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3231(2) 0.2061(6) 0.7152(3) 0.038(2) Uani 1 1 d . . . . .
H91A H 0.330106 0.215773 0.746293 0.046 Uiso 1 1 calc R U . . .
H91B H 0.334958 0.160699 0.716218 0.046 Uiso 1 1 calc R U . . .
C74 C 0.4767(3) -0.0898(8) 0.2942(4) 0.056(3) Uani 1 1 d . . . . .
H74 H 0.470225 -0.091382 0.262633 0.067 Uiso 1 1 calc R U . . .
C72 C 0.5238(3) -0.3071(8) 0.4114(6) 0.068(4) Uani 1 1 d . . . . .
H72 H 0.525662 -0.348020 0.394243 0.082 Uiso 1 1 calc R U . . .
C59 C 0.4121(3) 0.0837(8) 0.3014(4) 0.055(3) Uani 1 1 d . . . . .
C88 C 0.1057(3) 0.1036(8) 0.4404(3) 0.048(3) Uani 1 1 d . . . . .
H88A H 0.095238 0.154447 0.432626 0.058 Uiso 1 1 calc R U . . .
H88B H 0.089400 0.065447 0.434724 0.058 Uiso 1 1 calc R U . . .
C73 C 0.4901(3) -0.1687(8) 0.3185(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 0.489618 -0.207281 0.298207 0.074 Uiso 1 1 calc R U . . .
C57 C 0.4424(3) -0.1388(7) 0.3125(4) 0.052(3) Uani 1 1 d . . . . .
C35 C 0.0033(3) -0.4693(9) -0.0744(5) 0.070(4) Uani 1 1 d . . . . .
H35 H 0.002853 -0.425743 -0.090066 0.084 Uiso 1 1 calc R U . . .
C70 C 0.4160(3) 0.2849(8) 0.4618(6) 0.082(5) Uani 1 1 d . . . . .
H70A H 0.398217 0.247930 0.451384 0.099 Uiso 1 1 calc R U . . .
H70B H 0.406827 0.336792 0.456889 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0329(3) -0.4832(8) -0.0309(4) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.051290 -0.450967 -0.018435 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2801(4) 0.2102(9) 0.5691(5) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.301553 0.230416 0.587604 0.085 Uiso 1 1 calc R U . . .
C67 C 0.5321(3) -0.0752(9) 0.3588(4) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.2174(5) 0.1558(10) 0.5190(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.195871 0.135883 0.501531 0.114 Uiso 1 1 calc R U . . .
C40 C 0.3561(3) -0.8439(7) 0.1800(4) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.372670 -0.851418 0.176263 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4955(3) 0.3770(8) 0.5096(5) 0.077(5) Uani 1 1 d . . . . .
H62A H 0.518735 0.387044 0.523614 0.092 Uiso 1 1 calc R U . . .
H62B H 0.484212 0.426895 0.501128 0.092 Uiso 1 1 calc R U . . .
C75 C 0.4528(3) 0.1119(8) 0.2911(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.447375 0.123598 0.260719 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0046(3) -0.5919(7) -0.0285(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.003802 -0.634485 -0.013364 0.061 Uiso 1 1 calc R U . . .
C76 C 0.4478(3) 0.1835(8) 0.3125(5) 0.063(4) Uani 1 1 d . . . . .
H76 H 0.440426 0.229256 0.292367 0.076 Uiso 1 1 calc R U . . .
C58 C 0.4228(3) -0.0199(8) 0.2660(4) 0.063(4) Uani 1 1 d . . . . .
H58A H 0.401747 -0.039094 0.258089 0.075 Uiso 1 1 calc R U . . .
H58B H 0.420368 -0.013597 0.237543 0.075 Uiso 1 1 calc R U . . .
C68 C 0.5478(3) -0.2083(9) 0.3865(6) 0.074(4) Uani 1 1 d . . . . .
H68A H 0.569730 -0.185310 0.402623 0.089 Uiso 1 1 calc R U . . .
H68B H 0.546253 -0.249706 0.367093 0.089 Uiso 1 1 calc R U . . .
C34 C -0.0228(3) -0.5722(9) -0.0725(4) 0.067(4) Uani 1 1 d . . . . .
H34 H -0.041524 -0.603760 -0.086603 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3612(3) -0.0045(5) 0.4783(3) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.3635(2) -0.2318(6) 0.4310(4) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.0630(2) -0.5636(6) 0.0418(3) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.4890(2) -0.2886(6) 0.3898(4) 0.051(2) Uani 1 1 d . . . . .
N7 N 0.5067(2) -0.3415(6) 0.4563(4) 0.053(3) Uani 1 1 d . . . . .
N19 N 0.5044(3) -0.0367(7) 0.3234(4) 0.061(3) Uani 1 1 d . . . . .
N21 N 0.5449(2) -0.2424(7) 0.4204(5) 0.072(3) Uani 1 1 d . . . . .
N22 N 0.5587(2) -0.2738(6) 0.4897(4) 0.060(3) Uani 1 1 d . . . . .
N20 N 0.5239(3) -0.1510(7) 0.3578(4) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.2554(5) 0.2359(9) 0.5730(6) 0.080(5) Uani 1 1 d . . . . .
H16 H 0.261457 0.273970 0.595019 0.096 Uiso 1 1 calc R U . . .
C80 C 0.1596(3) -0.0620(6) 0.4759(4) 0.044(2) Uani 1 1 d . . . . .
H80A H 0.177866 -0.097733 0.486710 0.053 Uiso 1 1 calc R U . . .
H80B H 0.140499 -0.092627 0.467427 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7213(5) . ?
U1 O7 2.261(6) . ?
U1 O8 2.351(6) . ?
U1 O12 2.451(6) . ?
U1 O10 2.401(6) . ?
U1 O2 1.782(6) . ?
U1 O1 1.777(6) . ?
U1 O16 2.471(7) . ?
U2 U3 3.7007(5) . ?
U2 O7 2.248(6) . ?
U2 O13 2.338(6) . ?
U2 O3 1.773(7) . ?
U2 O14 2.524(6) . ?
U2 O9 2.309(6) . ?
U2 O4 1.749(7) . ?
U2 O15 2.471(6) . ?
U2 C37 2.877(9) . ?
U3 O7 2.273(6) . ?
U3 O8 2.293(6) . ?
U3 O9 2.346(7) . ?
U3 O6 1.774(8) . ?
U3 O18 2.485(7) . ?
U3 O5 1.770(8) . ?
U3 O17 2.591(10) . ?
O22 C69 1.255(15) . ?
O13 C19 1.304(10) . ?
O12 C19 1.262(9) . ?
O14 C37 1.272(11) . ?
O10 C1 1.282(12) . ?
O15 C37 1.265(11) . ?
O16 H16A 0.8506 . ?
O16 H16B 0.8505 . ?
O18 C55 1.214(13) . ?
O11 C1 1.231(12) . ?
O26 C79 1.205(12) . ?
N35 C93 1.447(13) 7_556 ?
N35 C99 1.431(13) . ?
N35 C94 1.394(13) . ?
N29 C86 1.441(13) . ?
N29 C101 1.448(12) . ?
N29 C87 1.352(13) . ?
O29 C85 1.239(11) . ?
N34 C98 1.447(12) . ?
N34 C93 1.420(12) . ?
N34 C92 1.382(13) . ?
N33 C97 1.445(11) . ?
N33 C92 1.363(12) . ?
N33 C91 1.436(12) . ?
C19 C20 1.415(11) . ?
C95 H95 0.9800 . ?
C95 N28 1.449(12) . ?
C95 C96 1.537(13) . ?
C95 N31 1.447(11) . ?
N26 C97 1.445(12) . ?
N26 C83 1.381(12) . ?
N26 C84 1.452(12) . ?
N27 C96 1.444(11) . ?
N27 C84 1.440(12) . ?
N27 C85 1.354(12) . ?
N3 C27 1.345(13) . ?
N3 C31 1.348(12) . ?
N3 C26 1.493(12) . ?
O19 C57 1.202(13) . ?
N38 C79 1.380(12) . ?
N38 C101 1.436(13) . ?
N38 C89 1.451(12) . ?
O30 C87 1.203(12) . ?
O31 C90 1.207(11) . ?
O17 H17A 0.8513 . ?
O17 H17B 0.8515 . ?
N5 C49 1.327(15) . ?
N5 C45 1.349(13) . ?
N5 C44 1.514(14) . ?
N6 C52 1.289(15) . ?
N6 C53 1.348(15) . ?
O23 C67 1.240(14) . ?
N37 C79 1.381(13) . ?
N37 C102 1.414(13) . ?
N37 C80 1.435(12) . ?
N10 C74 1.460(14) . ?
N10 C57 1.373(15) . ?
N10 C58 1.431(16) . ?
N28 C86 1.464(11) . ?
N28 C85 1.367(11) . ?
N11 C59 1.327(16) . ?
N11 C75 1.475(15) . ?
N11 C58 1.441(17) . ?
N12 C60 1.462(17) . ?
N12 C59 1.365(16) . ?
N12 C76 1.481(16) . ?
O28 C83 1.229(12) . ?
N32 C96 1.472(11) . ?
N32 C90 1.370(12) . ?
N32 C91 1.456(13) . ?
N17 C64 1.483(18) . ?
N17 C65 1.403(18) . ?
N17 C76 1.458(16) . ?
N13 C61 1.371(18) . ?
N13 C77 1.425(15) . ?
N13 C60 1.400(18) . ?
N15 C78 1.437(15) . ?
N15 C63 1.375(17) . ?
N15 C62 1.453(17) . ?
O32 C92 1.227(12) . ?
N23 C81 1.376(13) . ?
N23 C100 1.421(13) . ?
N23 C80 1.426(13) . ?
O20 C59 1.231(14) . ?
N2 C17 1.32(2) . ?
N2 C16 1.29(2) . ?
O33 C94 1.194(13) . ?
N14 C78 1.451(15) . ?
N14 C61 1.388(16) . ?
N14 C70 1.421(19) . ?
N25 C98 1.461(12) . ?
N25 C83 1.346(13) . ?
N25 C82 1.458(12) . ?
N1 C13 1.309(13) . ?
N1 C8 1.519(12) . ?
N1 C9 1.344(13) . ?
O27 C81 1.203(12) . ?
C97 H97 0.9800 . ?
C97 C98 1.515(13) . ?
N24 C81 1.375(13) . ?
N24 C99 1.462(13) . ?
N24 C82 1.431(13) 7_556 ?
C37 C38 1.521(13) . ?
O24 C65 1.190(15) . ?
C96 H96 0.9800 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
O21 C61 1.220(14) . ?
N9 C56 1.432(15) . ?
N9 C73 1.428(14) . ?
N9 C57 1.375(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(14) . ?
C22 C21 1.390(12) . ?
C23 C24 1.379(14) . ?
C23 C26 1.529(13) . ?
N16 C63 1.354(16) . ?
N16 C64 1.460(19) . ?
N16 C77 1.462(15) . ?
N36 C94 1.397(13) . ?
N36 C100 1.454(13) . ?
N36 C88 1.443(12) . ?
N18 C65 1.357(17) . ?
N18 C66 1.421(17) . ?
N18 C75 1.441(16) . ?
N4 C35 1.305(17) . ?
N4 C34 1.327(18) . ?
N30 C87 1.386(14) . ?
N30 C102 1.474(12) . ?
N30 C88 1.438(13) . ?
N31 C89 1.440(12) . ?
N31 C90 1.380(12) . ?
C2 C7 1.361(13) . ?
C2 C3 1.394(13) . ?
C2 C1 1.492(14) . ?
C20 C21 1.387(12) . ?
C20 C25 1.392(13) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.399(14) . ?
C98 H98 0.9800 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C47 C46 1.385(15) . ?
C47 C50 1.477(15) . ?
C47 C48 1.402(14) . ?
C11 C14 1.495(15) . ?
C11 C12 1.370(15) . ?
C11 C10 1.382(16) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(16) . ?
O25 C63 1.203(14) . ?
C38 C43 1.372(14) . ?
C38 C39 1.349(14) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(15) . ?
C28 C29 1.395(14) . ?
C14 C18 1.350(19) . ?
C14 C15 1.397(18) . ?
C101 H101 0.9800 . ?
C101 C102 1.557(13) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C50 C51 1.424(14) . ?
C50 C54 1.384(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.545(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.402(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.408(13) . ?
C27 H27 0.9300 . ?
C13 H13 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.383(14) . ?
C42 C41 1.406(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(15) . ?
C30 C29 1.363(14) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(13) . ?
C4 C5 1.402(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.480(16) . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.348(16) . ?
C55 N8 1.342(16) . ?
C55 N7 1.365(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(16) . ?
C100 H100 0.9800 . ?
C32 C36 1.383(16) . ?
C32 C33 1.400(14) . ?
C32 C29 1.500(13) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.363(16) . ?
C69 N21 1.367(18) . ?
C69 N22 1.354(17) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C51 H51 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.517(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(16) . ?
C54 H54 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.515(12) . ?
C78 H78 0.9800 . ?
C78 C77 1.516(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(15) . ?
C48 H48 0.9300 . ?
C3 H3 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.384(19) . ?
C77 H77 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.464(17) . ?
C71 H71 0.9800 . ?
C71 C72 1.509(19) . ?
C71 N7 1.443(13) . ?
C71 N22 1.454(15) . ?
C41 C40 1.349(16) . ?
C9 H9 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C102 H102 0.9800 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C74 H74 0.9800 . ?
C74 C73 1.534(19) . ?
C74 N19 1.456(15) . ?
C72 H72 0.9800 . ?
C72 N8 1.460(14) . ?
C72 N21 1.433(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C73 H73 0.9800 . ?
C73 N20 1.450(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 N22 1.431(19) 5_656 ?
C36 H36 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.402(19) . ?
C67 N19 1.369(17) . ?
C67 N20 1.358(17) . ?
C17 H17 0.9300 . ?
C40 H40 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N7 1.436(19) 5_656 ?
C75 H75 0.9800 . ?
C75 C76 1.552(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(16) . ?
C76 H76 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 N21 1.441(19) . ?
C68 N20 1.411(17) . ?
C34 H34 0.9300 . ?
C16 H16 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.94(15) . . ?
O7 U1 O8 69.8(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O16 147.2(2) . . ?
O8 U1 U3 36.20(16) . . ?
O8 U1 O12 148.9(2) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 142.3(2) . . ?
O12 U1 U3 112.74(15) . . ?
O12 U1 O16 67.7(2) . . ?
O10 U1 U3 107.98(16) . . ?
O10 U1 O12 138.6(2) . . ?
O10 U1 O16 71.0(2) . . ?
O2 U1 U3 82.0(2) . . ?
O2 U1 O7 91.2(3) . . ?
O2 U1 O8 87.5(3) . . ?
O2 U1 O12 87.5(3) . . ?
O2 U1 O10 90.9(3) . . ?
O2 U1 O16 85.5(3) . . ?
O1 U1 U3 102.2(2) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O8 95.9(3) . . ?
O1 U1 O12 90.8(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O2 175.8(3) . . ?
O1 U1 O16 90.3(3) . . ?
O16 U1 U3 167.5(2) . . ?
O7 U2 U3 35.28(15) . . ?
O7 U2 O13 85.4(2) . . ?
O7 U2 O14 163.3(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 O15 143.7(2) . . ?
O7 U2 C37 169.3(2) . . ?
O13 U2 U3 120.55(17) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 104.2(2) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.6(3) . . ?
O3 U2 O13 89.9(3) . . ?
O3 U2 O14 87.6(3) . . ?
O3 U2 O9 89.4(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 C37 90.4(3) . . ?
O14 U2 U3 161.34(14) . . ?
O14 U2 C37 26.2(2) . . ?
O9 U2 U3 37.68(17) . . ?
O9 U2 O13 158.2(2) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O15 72.1(2) . . ?
O9 U2 C37 97.7(2) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O7 88.9(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O9 94.5(3) . . ?
O4 U2 O15 84.4(3) . . ?
O4 U2 C37 86.7(3) . . ?
O15 U2 U3 109.35(16) . . ?
O15 U2 O14 52.2(2) . . ?
O15 U2 C37 26.0(2) . . ?
C37 U2 U3 135.21(18) . . ?
U2 U3 U1 69.271(10) . . ?
O7 U3 U1 34.73(14) . . ?
O7 U3 U2 34.84(15) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.8(2) . . ?
O7 U3 O18 144.8(2) . . ?
O7 U3 O17 143.9(2) . . ?
O8 U3 U1 37.27(15) . . ?
O8 U3 U2 105.49(15) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O17 145.3(2) . . ?
O9 U3 U1 105.92(16) . . ?
O9 U3 U2 36.99(16) . . ?
O9 U3 O18 143.0(2) . . ?
O9 U3 O17 72.1(2) . . ?
O6 U3 U1 85.3(2) . . ?
O6 U3 U2 91.7(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.7(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O18 85.4(3) . . ?
O6 U3 O17 89.3(4) . . ?
O18 U3 U1 110.15(16) . . ?
O18 U3 U2 177.0(2) . . ?
O18 U3 O17 71.2(2) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.3(2) . . ?
O5 U3 O7 93.9(3) . . ?
O5 U3 O8 90.0(3) . . ?
O5 U3 O9 91.0(3) . . ?
O5 U3 O6 174.4(4) . . ?
O5 U3 O18 90.6(3) . . ?
O5 U3 O17 85.7(4) . . ?
O17 U3 U1 174.3(3) . . ?
O17 U3 U2 109.06(19) . . ?
U1 O7 U3 110.3(2) . . ?
U2 O7 U1 138.6(3) . . ?
U2 O7 U3 109.9(2) . . ?
U3 O8 U1 106.5(2) . . ?
C19 O13 U2 133.5(5) . . ?
C19 O12 U1 142.3(6) . . ?
C37 O14 U2 92.6(5) . . ?
C1 O10 U1 131.0(6) . . ?
U2 O9 U3 105.3(3) . . ?
C37 O15 U2 95.2(5) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.3 . . ?
H16A O16 H16B 104.5 . . ?
C55 O18 U3 127.8(6) . . ?
C99 N35 C93 123.7(9) . 7_556 ?
C94 N35 C93 119.9(9) . 7_556 ?
C94 N35 C99 112.8(8) . . ?
C86 N29 C101 123.1(8) . . ?
C87 N29 C86 122.1(8) . . ?
C87 N29 C101 113.8(8) . . ?
C93 N34 C98 123.5(9) . . ?
C92 N34 C98 111.2(8) . . ?
C92 N34 C93 124.2(9) . . ?
C92 N33 C97 111.5(8) . . ?
C92 N33 C91 122.3(8) . . ?
C91 N33 C97 122.4(7) . . ?
O13 C19 C20 118.3(7) . . ?
O12 C19 O13 117.5(7) . . ?
O12 C19 C20 124.1(7) . . ?
N28 C95 H95 111.2 . . ?
N28 C95 C96 104.5(7) . . ?
C96 C95 H95 111.2 . . ?
N31 C95 H95 111.2 . . ?
N31 C95 N28 113.9(8) . . ?
N31 C95 C96 104.6(8) . . ?
C97 N26 C84 121.3(8) . . ?
C83 N26 C97 110.3(8) . . ?
C83 N26 C84 121.7(8) . . ?
C84 N27 C96 122.4(8) . . ?
C85 N27 C96 113.1(7) . . ?
C85 N27 C84 123.5(8) . . ?
C27 N3 C31 121.3(9) . . ?
C27 N3 C26 118.0(8) . . ?
C31 N3 C26 120.5(9) . . ?
C79 N38 C101 114.0(8) . . ?
C79 N38 C89 121.4(8) . . ?
C101 N38 C89 121.7(8) . . ?
U3 O17 H17A 109.2 . . ?
U3 O17 H17B 108.9 . . ?
H17A O17 H17B 104.5 . . ?
C49 N5 C45 121.4(10) . . ?
C49 N5 C44 121.0(10) . . ?
C45 N5 C44 117.3(10) . . ?
C52 N6 C53 118.8(10) . . ?
C79 N37 C102 113.5(8) . . ?
C79 N37 C80 120.9(8) . . ?
C102 N37 C80 124.7(9) . . ?
C57 N10 C74 111.6(10) . . ?
C57 N10 C58 121.3(10) . . ?
C58 N10 C74 124.0(11) . . ?
C95 N28 C86 125.2(8) . . ?
C85 N28 C95 111.0(8) . . ?
C85 N28 C86 121.2(8) . . ?
C59 N11 C75 113.3(12) . . ?
C59 N11 C58 122.8(11) . . ?
C58 N11 C75 123.2(11) . . ?
C60 N12 C76 121.7(11) . . ?
C59 N12 C60 125.3(11) . . ?
C59 N12 C76 110.1(11) . . ?
C90 N32 C96 111.9(8) . . ?
C90 N32 C91 120.7(8) . . ?
C91 N32 C96 122.9(8) . . ?
C65 N17 C64 119.8(11) . . ?
C65 N17 C76 110.8(11) . . ?
C76 N17 C64 123.6(12) . . ?
C61 N13 C77 112.0(12) . . ?
C61 N13 C60 120.3(11) . . ?
C60 N13 C77 124.7(13) . . ?
C78 N15 C62 122.0(11) . . ?
C63 N15 C78 111.9(12) . . ?
C63 N15 C62 123.5(11) . . ?
C81 N23 C100 112.3(8) . . ?
C81 N23 C80 120.9(9) . . ?
C100 N23 C80 124.5(9) . . ?
C16 N2 C17 115.3(13) . . ?
C61 N14 C78 111.5(12) . . ?
C61 N14 C70 119.4(11) . . ?
C70 N14 C78 124.9(11) . . ?
C83 N25 C98 112.2(8) . . ?
C83 N25 C82 122.2(8) . . ?
C82 N25 C98 120.5(9) . . ?
C13 N1 C8 122.3(9) . . ?
C13 N1 C9 120.8(9) . . ?
C9 N1 C8 116.9(9) . . ?
N33 C97 N26 113.2(8) . . ?
N33 C97 H97 111.2 . . ?
N33 C97 C98 104.5(7) . . ?
N26 C97 H97 111.2 . . ?
N26 C97 C98 105.3(7) . . ?
C98 C97 H97 111.2 . . ?
C81 N24 C99 112.7(8) . . ?
C81 N24 C82 123.1(9) . 7_556 ?
C82 N24 C99 122.8(9) 7_556 . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 C38 121.6(8) . . ?
O15 C37 U2 58.8(5) . . ?
O15 C37 O14 119.9(8) . . ?
O15 C37 C38 118.4(8) . . ?
C38 C37 U2 174.8(7) . . ?
C95 C96 H96 112.1 . . ?
N27 C96 C95 102.4(7) . . ?
N27 C96 N32 114.4(7) . . ?
N27 C96 H96 112.1 . . ?
N32 C96 C95 102.9(7) . . ?
N32 C96 H96 112.1 . . ?
N29 C86 N28 113.4(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C73 N9 C56 122.1(10) . . ?
C57 N9 C56 120.9(9) . . ?
C57 N9 C73 112.3(11) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.7(8) . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C26 120.1(9) . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 C26 119.9(9) . . ?
C63 N16 C64 118.6(10) . . ?
C63 N16 C77 112.2(11) . . ?
C64 N16 C77 121.2(11) . . ?
C94 N36 C100 112.7(8) . . ?
C94 N36 C88 121.2(9) . . ?
C88 N36 C100 123.8(9) . . ?
C65 N18 C66 121.7(12) . . ?
C65 N18 C75 114.4(12) . . ?
C66 N18 C75 120.5(11) . . ?
C35 N4 C34 115.5(11) . . ?
C87 N30 C102 113.4(8) . . ?
C87 N30 C88 121.0(9) . . ?
C88 N30 C102 122.7(9) . . ?
C89 N31 C95 124.9(8) . . ?
C90 N31 C95 111.8(8) . . ?
C90 N31 C89 122.3(8) . . ?
C7 C2 C3 118.1(9) . . ?
C7 C2 C1 121.1(9) . . ?
C3 C2 C1 120.8(9) . . ?
C21 C20 C19 121.2(8) . . ?
C21 C20 C25 120.2(8) . . ?
C25 C20 C19 118.5(8) . . ?
O26 C79 N38 126.6(10) . . ?
O26 C79 N37 127.3(9) . . ?
N38 C79 N37 106.0(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C20 C25 H25 120.3 . . ?
C20 C25 C24 119.5(9) . . ?
C24 C25 H25 120.3 . . ?
N34 C98 N25 114.2(8) . . ?
N34 C98 C97 104.1(8) . . ?
N34 C98 H98 111.8 . . ?
N25 C98 C97 102.7(7) . . ?
N25 C98 H98 111.8 . . ?
C97 C98 H98 111.8 . . ?
O28 C83 N26 124.1(10) . . ?
O28 C83 N25 127.0(10) . . ?
N25 C83 N26 108.9(9) . . ?
N35 C93 H93A 108.9 7_556 . ?
N35 C93 H93B 108.9 7_556 . ?
N34 C93 N35 113.4(8) . 7_556 ?
N34 C93 H93A 108.9 . . ?
N34 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C46 C47 C50 120.0(9) . . ?
C46 C47 C48 117.2(10) . . ?
C48 C47 C50 122.8(10) . . ?
C12 C11 C14 120.6(11) . . ?
C12 C11 C10 117.3(10) . . ?
C10 C11 C14 122.1(11) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.2(10) . . ?
C45 C46 H46 119.4 . . ?
C43 C38 C37 119.4(9) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 C43 121.1(9) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(9) . . ?
C29 C28 H28 120.2 . . ?
C18 C14 C11 122.7(12) . . ?
C18 C14 C15 117.5(12) . . ?
C15 C14 C11 119.7(12) . . ?
N29 C101 H101 111.4 . . ?
N29 C101 C102 104.2(7) . . ?
N38 C101 N29 115.8(8) . . ?
N38 C101 H101 111.4 . . ?
N38 C101 C102 102.0(8) . . ?
C102 C101 H101 111.4 . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N31 C89 N38 113.9(8) . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C51 C50 C47 120.4(10) . . ?
C54 C50 C47 121.9(9) . . ?
C54 C50 C51 117.6(10) . . ?
O27 C81 N23 127.4(10) . . ?
O27 C81 N24 124.8(10) . . ?
N24 C81 N23 107.8(9) . . ?
N35 C99 N24 113.7(9) . . ?
N35 C99 H99 112.0 . . ?
N35 C99 C100 104.6(8) . . ?
N24 C99 H99 112.0 . . ?
N24 C99 C100 101.8(8) . . ?
C100 C99 H99 112.0 . . ?
O31 C90 N32 126.6(10) . . ?
O31 C90 N31 124.8(9) . . ?
N32 C90 N31 108.6(8) . . ?
N29 C87 N30 107.2(8) . . ?
O30 C87 N29 128.0(11) . . ?
O30 C87 N30 124.5(10) . . ?
C2 C7 H7 118.8 . . ?
C2 C7 C6 122.4(9) . . ?
C6 C7 H7 118.8 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C7 C6 H6 120.9 . . ?
C7 C6 C5 118.3(9) . . ?
C5 C6 H6 120.9 . . ?
N3 C27 C28 120.1(9) . . ?
N3 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N1 C13 C12 120.9(10) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N35 C94 N36 106.4(9) . . ?
O33 C94 N35 127.2(10) . . ?
O33 C94 N36 126.3(10) . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(10) . . ?
C41 C42 H42 120.3 . . ?
C31 C30 H30 119.1 . . ?
C31 C30 C29 121.8(10) . . ?
C29 C30 H30 119.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N9 C56 N8 113.4(9) . . ?
H56A C56 H56B 107.7 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
N3 C31 C30 119.2(10) . . ?
N3 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C23 C24 C25 120.2(10) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N5 C49 H49 119.0 . . ?
N5 C49 C48 122.0(10) . . ?
C48 C49 H49 119.0 . . ?
O18 C55 N8 126.4(12) . . ?
O18 C55 N7 124.9(13) . . ?
N8 C55 N7 108.6(10) . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(10) . . ?
C9 C10 H10 120.1 . . ?
N23 C100 N36 114.4(9) . . ?
N23 C100 C99 105.4(8) . . ?
N23 C100 H100 111.2 . . ?
N36 C100 C99 103.1(8) . . ?
N36 C100 H100 111.2 . . ?
C99 C100 H100 111.2 . . ?
C36 C32 C33 117.4(10) . . ?
C36 C32 C29 121.6(10) . . ?
C33 C32 C29 120.7(10) . . ?
C38 C43 C42 119.4(10) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N5 C45 C46 118.6(11) . . ?
N5 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
N6 C52 H52 116.9 . . ?
N6 C52 C51 126.1(11) . . ?
C51 C52 H52 116.9 . . ?
O22 C69 N21 123.7(14) . . ?
O22 C69 N22 126.3(14) . . ?
N22 C69 N21 110.0(12) . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.5(7) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N3 C26 C23 113.1(8) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C50 C51 H51 121.9 . . ?
C52 C51 C50 116.2(11) . . ?
C52 C51 H51 121.9 . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
N5 C44 C41 107.6(8) . . ?
H44A C44 H44B 108.5 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
N6 C53 H53 119.8 . . ?
N6 C53 C54 120.5(11) . . ?
C54 C53 H53 119.8 . . ?
C50 C54 H54 119.7 . . ?
C53 C54 C50 120.6(11) . . ?
C53 C54 H54 119.7 . . ?
N25 C82 H82A 109.0 . . ?
N25 C82 H82B 109.0 . . ?
N24 C82 N25 113.0(8) 7_556 . ?
N24 C82 H82A 109.0 7_556 . ?
N24 C82 H82B 109.0 7_556 . ?
H82A C82 H82B 107.8 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.0(7) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
O29 C85 N27 125.7(9) . . ?
O29 C85 N28 125.4(9) . . ?
N27 C85 N28 108.8(8) . . ?
N15 C78 N14 113.9(11) . . ?
N15 C78 H78 111.7 . . ?
N15 C78 C77 104.5(10) . . ?
N14 C78 H78 111.7 . . ?
N14 C78 C77 103.0(10) . . ?
C77 C78 H78 111.7 . . ?
N13 C61 N14 107.4(11) . . ?
O21 C61 N13 126.2(13) . . ?
O21 C61 N14 126.4(15) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(10) . . ?
C40 C39 H39 120.1 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(11) . . ?
C49 C48 H48 120.2 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.8 . . ?
N16 C63 N15 107.5(10) . . ?
O25 C63 N15 124.7(14) . . ?
O25 C63 N16 127.6(14) . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 N17 112.6(10) . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C14 C18 H18 120.0 . . ?
C14 C18 C17 120.0(15) . . ?
C17 C18 H18 120.0 . . ?
O24 C65 N17 125.1(14) . . ?
O24 C65 N18 127.6(15) . . ?
N18 C65 N17 107.2(11) . . ?
N13 C77 N16 113.2(10) . . ?
N13 C77 C78 105.3(12) . . ?
N13 C77 H77 111.8 . . ?
N16 C77 C78 102.5(10) . . ?
N16 C77 H77 111.8 . . ?
C78 C77 H77 111.8 . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N18 C66 N19 114.2(10) . . ?
H66A C66 H66B 107.6 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
C72 C71 H71 111.7 . . ?
N7 C71 H71 111.7 . . ?
N7 C71 C72 103.8(10) . . ?
N7 C71 N22 113.4(10) . . ?
N22 C71 H71 111.7 . . ?
N22 C71 C72 104.1(10) . . ?
C42 C41 C44 119.2(10) . . ?
C40 C41 C42 119.2(9) . . ?
C40 C41 C44 121.5(10) . . ?
N1 C9 C10 120.1(11) . . ?
N1 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N33 C92 N34 108.6(9) . . ?
O32 C92 N34 125.9(10) . . ?
O32 C92 N33 125.5(10) . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
N13 C60 N12 113.9(10) . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N37 C102 N30 114.1(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 112.1 . . ?
N30 C102 C101 101.4(7) . . ?
N30 C102 H102 112.1 . . ?
C101 C102 H102 112.1 . . ?
N33 C91 N32 113.1(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N10 C74 H74 111.6 . . ?
N10 C74 C73 103.2(10) . . ?
C73 C74 H74 111.6 . . ?
N19 C74 N10 114.4(10) . . ?
N19 C74 H74 111.6 . . ?
N19 C74 C73 103.8(10) . . ?
C71 C72 H72 111.0 . . ?
N8 C72 C71 103.2(11) . . ?
N8 C72 H72 111.0 . . ?
N21 C72 C71 104.1(12) . . ?
N21 C72 H72 111.0 . . ?
N21 C72 N8 116.0(10) . . ?
N11 C59 N12 110.6(12) . . ?
O20 C59 N11 127.9(13) . . ?
O20 C59 N12 121.5(13) . . ?
N36 C88 H88A 108.9 . . ?
N36 C88 H88B 108.9 . . ?
N30 C88 N36 113.5(8) . . ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
N9 C73 C74 104.4(10) . . ?
N9 C73 H73 111.2 . . ?
N9 C73 N20 115.1(11) . . ?
C74 C73 H73 111.2 . . ?
N20 C73 C74 103.2(10) . . ?
N20 C73 H73 111.2 . . ?
O19 C57 N10 126.8(12) . . ?
O19 C57 N9 125.2(12) . . ?
N10 C57 N9 108.0(10) . . ?
N4 C35 H35 116.5 . . ?
N4 C35 C36 127.0(13) . . ?
C36 C35 H35 116.5 . . ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
N14 C70 N22 114.1(10) . 5_656 ?
H70A C70 H70B 107.6 . . ?
N22 C70 H70A 108.7 5_656 . ?
N22 C70 H70B 108.7 5_656 . ?
C32 C36 C35 116.9(11) . . ?
C32 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C14 C15 H15 121.7 . . ?
C14 C15 C16 116.6(15) . . ?
C16 C15 H15 121.7 . . ?
O23 C67 N19 125.6(14) . . ?
O23 C67 N20 125.9(13) . . ?
N20 C67 N19 108.5(11) . . ?
N2 C17 C18 124.2(17) . . ?
N2 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(11) . . ?
C41 C40 H40 119.5 . . ?
N15 C62 H62A 108.3 . . ?
N15 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N7 C62 N15 115.8(11) 5_656 . ?
N7 C62 H62A 108.3 5_656 . ?
N7 C62 H62B 108.3 5_656 . ?
N11 C75 H75 112.1 . . ?
N11 C75 C76 101.6(11) . . ?
N18 C75 N11 115.6(10) . . ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 102.4(10) . . ?
C76 C75 H75 112.1 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(11) . . ?
C34 C33 H33 120.3 . . ?
N12 C76 C75 104.2(10) . . ?
N12 C76 H76 111.6 . . ?
N17 C76 N12 113.2(11) . . ?
N17 C76 C75 104.2(10) . . ?
N17 C76 H76 111.6 . . ?
C75 C76 H76 111.6 . . ?
N10 C58 N11 113.3(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
H68A C68 H68B 107.4 . . ?
N21 C68 H68A 108.3 . . ?
N21 C68 H68B 108.3 . . ?
N20 C68 H68A 108.3 . . ?
N20 C68 H68B 108.3 . . ?
N20 C68 N21 115.7(10) . . ?
N4 C34 C33 123.8(12) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C6 C5 C8 120.6(9) . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 C8 119.4(9) . . ?
O10 C1 C2 116.1(8) . . ?
O11 C1 O10 122.9(10) . . ?
O11 C1 C2 121.0(10) . . ?
C28 C29 C32 120.8(9) . . ?
C30 C29 C28 117.7(9) . . ?
C30 C29 C32 121.4(10) . . ?
C55 N8 C56 123.9(9) . . ?
C55 N8 C72 111.8(11) . . ?
C72 N8 C56 121.5(10) . . ?
C55 N7 C71 111.6(11) . . ?
C55 N7 C62 122.5(10) . 5_656 ?
C62 N7 C71 125.8(11) 5_656 . ?
C74 N19 C66 125.1(12) . . ?
C67 N19 C66 122.9(11) . . ?
C67 N19 C74 111.6(11) . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.5(12) . . ?
C72 N21 C68 124.2(14) . . ?
C69 N22 C71 110.0(12) . . ?
C69 N22 C70 120.7(11) . 5_656 ?
C70 N22 C71 123.4(11) 5_656 . ?
C67 N20 C73 112.7(12) . . ?
C67 N20 C68 122.6(11) . . ?
C68 N20 C73 123.6(12) . . ?
N2 C16 C15 126.3(15) . . ?
N2 C16 H16 116.9 . . ?
C15 C16 H16 116.9 . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 N37 115.2(8) . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.2(13) . . . . ?
U1 O12 C19 C20 148.2(7) . . . . ?
U1 O10 C1 O11 3.5(16) . . . . ?
U1 O10 C1 C2 -178.5(6) . . . . ?
U2 O13 C19 O12 -33.0(11) . . . . ?
U2 O13 C19 C20 145.6(7) . . . . ?
U2 O14 C37 O15 -3.0(9) . . . . ?
U2 O14 C37 C38 174.9(8) . . . . ?
U2 O15 C37 O14 3.1(10) . . . . ?
U2 O15 C37 C38 -174.9(7) . . . . ?
U3 O18 C55 N8 86.5(13) . . . . ?
U3 O18 C55 N7 -90.0(13) . . . . ?
O22 C69 N21 C72 -173.0(11) . . . . ?
O22 C69 N21 C68 10.0(19) . . . . ?
O22 C69 N22 C71 -178.8(11) . . . . ?
O22 C69 N22 C70 -25.0(19) . . . 5_656 ?
O13 C19 C20 C21 -23.0(12) . . . . ?
O13 C19 C20 C25 152.8(8) . . . . ?
O12 C19 C20 C21 155.5(9) . . . . ?
O12 C19 C20 C25 -28.7(13) . . . . ?
O14 C37 C38 C43 -2.1(14) . . . . ?
O14 C37 C38 C39 179.0(10) . . . . ?
O15 C37 C38 C43 175.9(10) . . . . ?
O15 C37 C38 C39 -3.0(14) . . . . ?
O18 C55 N8 C56 -9.8(17) . . . . ?
O18 C55 N8 C72 -170.9(10) . . . . ?
O18 C55 N7 C71 177.4(10) . . . . ?
O18 C55 N7 C62 1.0(17) . . . 5_656 ?
N35 C99 C100 N23 -118.9(9) . . . . ?
N35 C99 C100 N36 1.3(11) . . . . ?
N29 C101 C102 N37 122.0(8) . . . . ?
N29 C101 C102 N30 3.2(10) . . . . ?
N33 C97 C98 N34 -2.1(9) . . . . ?
N33 C97 C98 N25 117.2(8) . . . . ?
C19 C20 C21 C22 175.1(8) . . . . ?
C19 C20 C25 C24 -172.6(8) . . . . ?
C95 N28 C86 N29 -83.9(11) . . . . ?
C95 N28 C85 O29 -172.0(9) . . . . ?
C95 N28 C85 N27 4.6(10) . . . . ?
C95 N31 C89 N38 84.3(11) . . . . ?
C95 N31 C90 O31 176.5(9) . . . . ?
C95 N31 C90 N32 -1.3(11) . . . . ?
N26 C97 C98 N34 -121.5(8) . . . . ?
N26 C97 C98 N25 -2.2(9) . . . . ?
N38 C101 C102 N37 1.1(9) . . . . ?
N38 C101 C102 N30 -117.7(8) . . . . ?
N5 C49 C48 C47 -2.0(17) . . . . ?
N5 C44 C41 C42 103.3(12) . . . . ?
N5 C44 C41 C40 -72.8(15) . . . . ?
N6 C52 C51 C50 -4.4(18) . . . . ?
N6 C53 C54 C50 0.6(19) . . . . ?
O23 C67 N19 C66 2.2(19) . . . . ?
O23 C67 N19 C74 175.0(11) . . . . ?
O23 C67 N20 C73 -176.1(11) . . . . ?
O23 C67 N20 C68 -8(2) . . . . ?
N10 C74 C73 N9 -0.5(12) . . . . ?
N10 C74 C73 N20 -121.1(9) . . . . ?
N10 C74 N19 C66 -71.4(16) . . . . ?
N10 C74 N19 C67 115.9(12) . . . . ?
N28 C95 C96 N27 2.5(9) . . . . ?
N28 C95 C96 N32 -116.5(7) . . . . ?
N28 C95 N31 C89 -79.2(11) . . . . ?
N28 C95 N31 C90 112.0(9) . . . . ?
N11 C75 C76 N12 -0.8(12) . . . . ?
N11 C75 C76 N17 118.1(10) . . . . ?
N15 C78 C77 N13 126.3(10) . . . . ?
N15 C78 C77 N16 7.7(11) . . . . ?
N14 C78 C77 N13 7.1(12) . . . . ?
N14 C78 C77 N16 -111.5(10) . . . . ?
N1 C8 C5 C6 80.6(12) . . . . ?
N1 C8 C5 C4 -103.1(11) . . . . ?
C97 N33 C92 N34 -4.1(12) . . . . ?
C97 N33 C92 O32 174.6(11) . . . . ?
C97 N33 C91 N32 78.1(11) . . . . ?
C97 N26 C83 O28 -174.5(9) . . . . ?
C97 N26 C83 N25 6.1(10) . . . . ?
C97 N26 C84 N27 -87.7(11) . . . . ?
N24 C99 C100 N23 -0.3(11) . . . . ?
N24 C99 C100 N36 119.9(9) . . . . ?
C37 C38 C43 C42 179.5(10) . . . . ?
C37 C38 C39 C40 178.7(11) . . . . ?
C96 C95 N28 C86 -166.3(8) . . . . ?
C96 C95 N28 C85 -4.4(10) . . . . ?
C96 C95 N31 C89 167.3(8) . . . . ?
C96 C95 N31 C90 -1.5(10) . . . . ?
C96 N27 C84 N26 77.7(11) . . . . ?
C96 N27 C85 O29 173.7(9) . . . . ?
C96 N27 C85 N28 -2.9(11) . . . . ?
C96 N32 C90 O31 -173.9(9) . . . . ?
C96 N32 C90 N31 3.8(11) . . . . ?
C96 N32 C91 N33 -84.9(11) . . . . ?
C86 N29 C101 N38 -82.3(11) . . . . ?
C86 N29 C101 C102 166.6(8) . . . . ?
C86 N29 C87 O30 4.6(15) . . . . ?
C86 N29 C87 N30 -168.7(8) . . . . ?
C86 N28 C85 O29 -9.2(15) . . . . ?
C86 N28 C85 N27 167.4(8) . . . . ?
N9 C56 N8 C55 120.6(11) . . . . ?
N9 C56 N8 C72 -80.0(13) . . . . ?
N9 C73 N20 C67 -114.8(13) . . . . ?
N9 C73 N20 C68 77.0(15) . . . . ?
C22 C23 C24 C25 2.0(14) . . . . ?
C22 C23 C26 N3 -79.0(12) . . . . ?
C23 C22 C21 C20 -1.3(14) . . . . ?
N18 C66 N19 C74 79.6(16) . . . . ?
N18 C66 N19 C67 -108.5(14) . . . . ?
N18 C75 C76 N12 -120.6(10) . . . . ?
N18 C75 C76 N17 -1.7(12) . . . . ?
N4 C35 C36 C32 -1(2) . . . . ?
N31 C95 N28 C86 80.2(11) . . . . ?
N31 C95 N28 C85 -117.9(9) . . . . ?
N31 C95 C96 N27 122.5(7) . . . . ?
N31 C95 C96 N32 3.4(9) . . . . ?
C2 C7 C6 C5 -2.8(15) . . . . ?
C20 C25 C24 C23 -3.9(15) . . . . ?
C79 N38 C101 N29 -115.7(9) . . . . ?
C79 N38 C101 C102 -3.3(10) . . . . ?
C79 N38 C89 N31 115.8(10) . . . . ?
C79 N37 C102 N30 111.0(9) . . . . ?
C79 N37 C102 C101 1.3(10) . . . . ?
C79 N37 C80 N23 -112.4(10) . . . . ?
C21 C22 C23 C24 0.6(14) . . . . ?
C21 C22 C23 C26 -174.8(9) . . . . ?
C21 C20 C25 C24 3.2(14) . . . . ?
C25 C20 C21 C22 -0.6(14) . . . . ?
C98 N34 C93 N35 -80.2(12) . . . 7_556 ?
C98 N34 C92 N33 2.6(12) . . . . ?
C98 N34 C92 O32 -176.1(11) . . . . ?
C98 N25 C83 N26 -7.7(11) . . . . ?
C98 N25 C83 O28 172.9(9) . . . . ?
C98 N25 C82 N24 88.9(12) . . . 7_556 ?
C83 N26 C97 N33 -115.6(8) . . . . ?
C83 N26 C97 C98 -2.1(10) . . . . ?
C83 N26 C84 N27 123.6(9) . . . . ?
C83 N25 C98 N34 118.1(9) . . . . ?
C83 N25 C98 C97 6.1(10) . . . . ?
C83 N25 C82 N24 -118.4(11) . . . 7_556 ?
C93 N35 C99 N24 85.9(12) 7_556 . . . ?
C93 N35 C99 C100 -163.9(9) 7_556 . . . ?
C93 N35 C94 O33 -16.3(18) 7_556 . . . ?
C93 N35 C94 N36 166.6(9) 7_556 . . . ?
C93 N34 C98 N25 80.6(12) . . . . ?
C93 N34 C98 C97 -168.2(8) . . . . ?
C93 N34 C92 N33 170.5(9) . . . . ?
C93 N34 C92 O32 -8.2(18) . . . . ?
C47 C46 C45 N5 -0.6(17) . . . . ?
C47 C50 C51 C52 178.9(10) . . . . ?
C47 C50 C54 C53 -177.2(11) . . . . ?
C11 C14 C18 C17 -175.3(13) . . . . ?
C11 C14 C15 C16 175.9(11) . . . . ?
C11 C12 C13 N1 -0.5(17) . . . . ?
C11 C10 C9 N1 -1(2) . . . . ?
C46 C47 C50 C51 -43.4(15) . . . . ?
C46 C47 C50 C54 134.1(12) . . . . ?
C46 C47 C48 C49 2.7(16) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C14 C11 C12 C13 173.8(10) . . . . ?
C14 C11 C10 C9 -173.1(12) . . . . ?
C14 C18 C17 N2 -1(2) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C101 N29 C86 N28 81.7(11) . . . . ?
C101 N29 C87 O30 173.7(10) . . . . ?
C101 N29 C87 N30 0.4(11) . . . . ?
C101 N38 C79 O26 -174.4(10) . . . . ?
C101 N38 C79 N37 4.2(11) . . . . ?
C101 N38 C89 N31 -84.5(11) . . . . ?
C89 N38 C79 O26 -13.2(15) . . . . ?
C89 N38 C79 N37 165.3(8) . . . . ?
C89 N38 C101 N29 83.2(11) . . . . ?
C89 N38 C101 C102 -164.4(8) . . . . ?
C89 N31 C90 O31 7.3(15) . . . . ?
C89 N31 C90 N32 -170.4(8) . . . . ?
C50 C47 C46 C45 179.1(10) . . . . ?
C50 C47 C48 C49 -177.9(10) . . . . ?
C81 N23 C100 N36 -113.9(10) . . . . ?
C81 N23 C100 C99 -1.4(12) . . . . ?
C81 N23 C80 N37 115.7(11) . . . . ?
C81 N24 C99 N35 113.9(10) . . . . ?
C81 N24 C99 C100 1.9(11) . . . . ?
C99 N35 C94 O33 -175.9(12) . . . . ?
C99 N35 C94 N36 7.0(12) . . . . ?
C99 N24 C81 N23 -2.9(12) . . . . ?
C99 N24 C81 O27 176.5(10) . . . . ?
C90 N32 C96 C95 -4.5(10) . . . . ?
C90 N32 C96 N27 -114.8(9) . . . . ?
C90 N32 C91 N33 120.9(9) . . . . ?
C90 N31 C89 N38 -108.1(10) . . . . ?
C87 N29 C86 N28 -110.2(10) . . . . ?
C87 N29 C101 N38 108.7(9) . . . . ?
C87 N29 C101 C102 -2.4(11) . . . . ?
C87 N30 C102 N37 -114.8(9) . . . . ?
C87 N30 C102 C101 -3.3(10) . . . . ?
C87 N30 C88 N36 116.1(11) . . . . ?
C7 C2 C3 C4 0.3(16) . . . . ?
C7 C2 C1 O10 3.9(14) . . . . ?
C7 C2 C1 O11 -178.1(11) . . . . ?
C7 C6 C5 C4 2.1(15) . . . . ?
C7 C6 C5 C8 178.4(9) . . . . ?
C12 C11 C14 C18 19.0(17) . . . . ?
C12 C11 C14 C15 -159.1(11) . . . . ?
C12 C11 C10 C9 3.3(19) . . . . ?
C27 N3 C31 C30 0.9(16) . . . . ?
C27 N3 C26 C23 132.0(10) . . . . ?
C27 C28 C29 C30 3.9(17) . . . . ?
C27 C28 C29 C32 -174.4(11) . . . . ?
C13 N1 C8 C5 -52.3(14) . . . . ?
C13 N1 C9 C10 -2.3(19) . . . . ?
C94 N35 C99 N24 -115.4(10) . . . . ?
C94 N35 C99 C100 -5.1(12) . . . . ?
C94 N36 C100 N23 116.7(10) . . . . ?
C94 N36 C100 C99 2.9(12) . . . . ?
C94 N36 C88 N30 -117.2(11) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C56 N9 C73 C74 160.7(11) . . . . ?
C56 N9 C73 N20 -86.9(14) . . . . ?
C56 N9 C57 O19 15.1(19) . . . . ?
C56 N9 C57 N10 -163.6(11) . . . . ?
C31 N3 C27 C28 -2.8(17) . . . . ?
C31 N3 C26 C23 -53.4(13) . . . . ?
C31 C30 C29 C28 -5.8(17) . . . . ?
C31 C30 C29 C32 172.5(10) . . . . ?
C24 C23 C26 N3 105.6(11) . . . . ?
C49 N5 C45 C46 1.4(16) . . . . ?
C49 N5 C44 C41 -82.3(12) . . . . ?
C10 C11 C14 C18 -164.7(13) . . . . ?
C10 C11 C14 C15 17.2(17) . . . . ?
C10 C11 C12 C13 -2.6(17) . . . . ?
C100 N23 C81 O27 -176.7(11) . . . . ?
C100 N23 C81 N24 2.7(12) . . . . ?
C100 N23 C80 N37 -83.0(13) . . . . ?
C100 N36 C94 N35 -6.0(12) . . . . ?
C100 N36 C94 O33 176.8(11) . . . . ?
C100 N36 C88 N30 81.4(14) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C43 C38 C39 C40 -0.2(19) . . . . ?
C43 C42 C41 C44 -177.7(11) . . . . ?
C43 C42 C41 C40 -1.6(18) . . . . ?
C45 N5 C49 C48 -0.1(16) . . . . ?
C45 N5 C44 C41 91.9(11) . . . . ?
C52 N6 C53 C54 -3.3(18) . . . . ?
C84 N26 C97 N33 92.5(10) . . . . ?
C84 N26 C97 C98 -153.9(8) . . . . ?
C84 N26 C83 O28 -22.9(14) . . . . ?
C84 N26 C83 N25 157.7(8) . . . . ?
C84 N27 C96 C95 169.0(8) . . . . ?
C84 N27 C96 N32 -80.4(11) . . . . ?
C84 N27 C85 O29 5.0(15) . . . . ?
C84 N27 C85 N28 -171.6(8) . . . . ?
C26 N3 C27 C28 171.7(10) . . . . ?
C26 N3 C31 C30 -173.4(10) . . . . ?
C26 C23 C24 C25 177.4(9) . . . . ?
C51 C50 C54 C53 0.3(17) . . . . ?
C44 N5 C49 C48 173.8(10) . . . . ?
C44 N5 C45 C46 -172.7(9) . . . . ?
C44 C41 C40 C39 175.9(12) . . . . ?
C53 N6 C52 C51 5.4(19) . . . . ?
C54 C50 C51 C52 1.3(16) . . . . ?
C82 N25 C98 N34 -86.6(11) . . . . ?
C82 N25 C98 C97 161.4(8) . . . . ?
C82 N25 C83 N26 -162.5(8) . . . . ?
C82 N25 C83 O28 18.1(16) . . . . ?
C82 N24 C81 N23 -169.6(9) 7_556 . . . ?
C82 N24 C81 O27 9.9(17) 7_556 . . . ?
C82 N24 C99 N35 -79.4(12) 7_556 . . . ?
C82 N24 C99 C100 168.7(9) 7_556 . . . ?
C8 N1 C13 C12 -174.3(9) . . . . ?
C8 N1 C9 C10 175.2(11) . . . . ?
C85 N27 C96 C95 0.1(10) . . . . ?
C85 N27 C96 N32 110.7(9) . . . . ?
C85 N27 C84 N26 -114.6(10) . . . . ?
C85 N28 C86 N29 115.9(10) . . . . ?
C78 N15 C63 N16 -6.0(14) . . . . ?
C78 N15 C63 O25 178.4(12) . . . . ?
C78 N15 C62 N7 82.9(15) . . . 5_656 ?
C78 N14 C61 N13 8.2(13) . . . . ?
C78 N14 C61 O21 -174.3(11) . . . . ?
C78 N14 C70 N22 -77.0(16) . . . 5_656 ?
C61 N13 C77 N16 108.5(13) . . . . ?
C61 N13 C77 C78 -2.7(13) . . . . ?
C61 N13 C60 N12 -116.8(13) . . . . ?
C61 N14 C78 N15 -122.0(12) . . . . ?
C61 N14 C78 C77 -9.5(12) . . . . ?
C61 N14 C70 N22 128.0(12) . . . 5_656 ?
C39 C38 C43 C42 -1.6(17) . . . . ?
C48 C47 C46 C45 -1.5(16) . . . . ?
C48 C47 C50 C51 137.2(11) . . . . ?
C48 C47 C50 C54 -45.3(16) . . . . ?
C3 C2 C7 C6 1.6(15) . . . . ?
C3 C2 C1 O10 -174.9(9) . . . . ?
C3 C2 C1 O11 3.1(16) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
C3 C4 C5 C8 -176.7(9) . . . . ?
C63 N15 C78 N14 110.1(13) . . . . ?
C63 N15 C78 C77 -1.5(13) . . . . ?
C63 N15 C62 N7 -116.8(14) . . . 5_656 ?
C63 N16 C64 N17 133.9(12) . . . . ?
C63 N16 C77 N13 -124.9(13) . . . . ?
C63 N16 C77 C78 -12.1(13) . . . . ?
C64 N17 C65 O24 20(2) . . . . ?
C64 N17 C65 N18 -163.7(11) . . . . ?
C64 N17 C76 N12 -87.5(15) . . . . ?
C64 N17 C76 C75 159.9(12) . . . . ?
C64 N16 C63 N15 160.9(11) . . . . ?
C64 N16 C63 O25 -24(2) . . . . ?
C64 N16 C77 N13 86.7(15) . . . . ?
C64 N16 C77 C78 -160.5(10) . . . . ?
C18 C14 C15 C16 -2.3(19) . . . . ?
C65 N17 C64 N16 -127.1(13) . . . . ?
C65 N17 C76 N12 119.4(12) . . . . ?
C65 N17 C76 C75 6.8(13) . . . . ?
C65 N18 C66 N19 111.1(13) . . . . ?
C65 N18 C75 N11 -113.7(13) . . . . ?
C65 N18 C75 C76 -4.2(13) . . . . ?
C77 N13 C61 N14 -3.2(13) . . . . ?
C77 N13 C61 O21 179.3(11) . . . . ?
C77 N13 C60 N12 84.2(15) . . . . ?
C77 N16 C63 N15 11.6(14) . . . . ?
C77 N16 C63 O25 -173.0(13) . . . . ?
C77 N16 C64 N17 -79.7(15) . . . . ?
C66 N18 C65 N17 167.9(11) . . . . ?
C66 N18 C65 O24 -16(2) . . . . ?
C66 N18 C75 N11 86.6(15) . . . . ?
C66 N18 C75 C76 -163.8(10) . . . . ?
C71 C72 N8 C56 -171.2(9) . . . . ?
C71 C72 N8 C55 -9.5(12) . . . . ?
C71 C72 N21 C69 -12.7(13) . . . . ?
C71 C72 N21 C68 164.3(11) . . . . ?
C41 C42 C43 C38 2.5(18) . . . . ?
C9 N1 C13 C12 3.0(17) . . . . ?
C9 N1 C8 C5 130.3(11) . . . . ?
C92 N34 C98 N25 -111.4(10) . . . . ?
C92 N34 C98 C97 -0.2(11) . . . . ?
C92 N34 C93 N35 113.4(11) . . . 7_556 ?
C92 N33 C97 N26 117.8(9) . . . . ?
C92 N33 C97 C98 3.8(10) . . . . ?
C92 N33 C91 N32 -125.9(10) . . . . ?
C60 N12 C59 N11 164.7(12) . . . . ?
C60 N12 C59 O20 -14.9(19) . . . . ?
C60 N12 C76 N17 84.0(14) . . . . ?
C60 N12 C76 C75 -163.3(11) . . . . ?
C60 N13 C61 N14 -164.7(10) . . . . ?
C60 N13 C61 O21 17.8(18) . . . . ?
C60 N13 C77 N16 -91.0(14) . . . . ?
C60 N13 C77 C78 157.8(11) . . . . ?
C102 N37 C79 O26 175.2(10) . . . . ?
C102 N37 C79 N38 -3.3(11) . . . . ?
C102 N37 C80 N23 79.7(13) . . . . ?
C102 N30 C87 N29 2.0(11) . . . . ?
C102 N30 C87 O30 -171.6(9) . . . . ?
C102 N30 C88 N36 -84.7(13) . . . . ?
C91 N33 C97 N26 -83.9(11) . . . . ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 N34 -162.4(9) . . . . ?
C91 N33 C92 O32 16.3(17) . . . . ?
C91 N32 C96 C95 -160.7(8) . . . . ?
C91 N32 C96 N27 89.0(10) . . . . ?
C91 N32 C90 O31 -17.1(15) . . . . ?
C91 N32 C90 N31 160.6(8) . . . . ?
C74 N10 C57 O19 -171.7(12) . . . . ?
C74 N10 C57 N9 7.0(13) . . . . ?
C74 N10 C58 N11 -90.8(14) . . . . ?
C74 C73 N20 C67 -1.7(12) . . . . ?
C74 C73 N20 C68 -169.9(11) . . . . ?
C72 C71 N7 C55 -6.2(12) . . . . ?
C72 C71 N7 C62 170.1(11) . . . 5_656 ?
C72 C71 N22 C69 -6.9(12) . . . . ?
C72 C71 N22 C70 -160.0(11) . . . 5_656 ?
C59 N11 C75 N18 113.2(13) . . . . ?
C59 N11 C75 C76 3.2(13) . . . . ?
C59 N11 C58 N10 -111.1(13) . . . . ?
C59 N12 C60 N13 122.6(14) . . . . ?
C59 N12 C76 N17 -114.3(12) . . . . ?
C59 N12 C76 C75 -1.7(13) . . . . ?
C88 N36 C94 N35 -169.3(9) . . . . ?
C88 N36 C94 O33 13.5(18) . . . . ?
C88 N36 C100 N23 -80.5(12) . . . . ?
C88 N36 C100 C99 165.7(9) . . . . ?
C88 N30 C87 N29 163.0(9) . . . . ?
C88 N30 C87 O30 -10.5(15) . . . . ?
C88 N30 C102 N37 84.5(11) . . . . ?
C88 N30 C102 C101 -164.0(9) . . . . ?
C73 N9 C56 N8 90.6(13) . . . . ?
C73 N9 C57 O19 171.4(11) . . . . ?
C73 N9 C57 N10 -7.4(13) . . . . ?
C73 C74 N19 C66 177.0(11) . . . . ?
C73 C74 N19 C67 4.3(12) . . . . ?
C57 N10 C74 C73 -3.9(12) . . . . ?
C57 N10 C74 N19 -115.9(12) . . . . ?
C57 N10 C58 N11 110.5(13) . . . . ?
C57 N9 C56 N8 -115.5(12) . . . . ?
C57 N9 C73 C74 4.8(13) . . . . ?
C57 N9 C73 N20 117.2(12) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C70 N14 C78 N15 81.3(15) . . . . ?
C70 N14 C78 C77 -166.2(11) . . . . ?
C70 N14 C61 N13 166.4(11) . . . . ?
C70 N14 C61 O21 -16.1(18) . . . . ?
C36 C32 C33 C34 1.9(18) . . . . ?
C36 C32 C29 C28 -160.6(12) . . . . ?
C36 C32 C29 C30 21.2(17) . . . . ?
C15 C14 C18 C17 3(2) . . . . ?
C17 N2 C16 C15 2(2) . . . . ?
C62 N15 C78 N14 -87.5(15) . . . . ?
C62 N15 C78 C77 160.9(12) . . . . ?
C62 N15 C63 N16 -168.1(12) . . . . ?
C62 N15 C63 O25 16(2) . . . . ?
C75 N11 C59 N12 -4.5(14) . . . . ?
C75 N11 C59 O20 175.0(12) . . . . ?
C75 N11 C58 N10 79.1(14) . . . . ?
C75 N18 C65 N17 8.5(14) . . . . ?
C75 N18 C65 O24 -174.9(12) . . . . ?
C75 N18 C66 N19 -90.8(15) . . . . ?
C33 C32 C36 C35 -0.4(18) . . . . ?
C33 C32 C29 C28 25.7(16) . . . . ?
C33 C32 C29 C30 -152.5(11) . . . . ?
C76 N12 C60 N13 -78.6(16) . . . . ?
C76 N12 C59 N11 3.8(14) . . . . ?
C76 N12 C59 O20 -175.7(11) . . . . ?
C76 N17 C64 N16 82.0(16) . . . . ?
C76 N17 C65 O24 173.9(12) . . . . ?
C76 N17 C65 N18 -9.5(14) . . . . ?
C58 N10 C74 C73 -164.4(11) . . . . ?
C58 N10 C74 N19 83.6(15) . . . . ?
C58 N10 C57 O19 -10.7(19) . . . . ?
C58 N10 C57 N9 168.1(10) . . . . ?
C58 N11 C59 N12 -175.3(10) . . . . ?
C58 N11 C59 O20 4.2(19) . . . . ?
C58 N11 C75 N18 -76.1(15) . . . . ?
C58 N11 C75 C76 173.9(10) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C5 C4 C3 C2 -0.9(16) . . . . ?
C1 C2 C7 C6 -177.2(9) . . . . ?
C1 C2 C3 C4 179.1(10) . . . . ?
C29 C28 C27 N3 0.3(18) . . . . ?
C29 C30 C31 N3 3.5(18) . . . . ?
C29 C32 C36 C35 -174.2(12) . . . . ?
C29 C32 C33 C34 175.8(11) . . . . ?
N8 C55 N7 C71 0.4(12) . . . . ?
N8 C55 N7 C62 -176.1(10) . . . 5_656 ?
N8 C72 N21 C69 99.8(14) . . . . ?
N8 C72 N21 C68 -83.1(16) . . . . ?
N7 C55 N8 C56 167.2(9) . . . . ?
N7 C55 N8 C72 6.0(12) . . . . ?
N7 C71 C72 N8 8.9(12) . . . . ?
N7 C71 C72 N21 130.5(10) . . . . ?
N7 C71 N22 C69 -119.1(12) . . . . ?
N7 C71 N22 C70 87.9(14) . . . 5_656 ?
N19 C74 C73 N9 119.1(10) . . . . ?
N19 C74 C73 N20 -1.5(11) . . . . ?
N19 C67 N20 C73 4.4(14) . . . . ?
N19 C67 N20 C68 172.8(11) . . . . ?
N21 C69 N22 C71 -0.8(13) . . . . ?
N21 C69 N22 C70 153.0(11) . . . 5_656 ?
N21 C72 N8 C56 75.7(16) . . . . ?
N21 C72 N8 C55 -122.6(13) . . . . ?
N21 C68 N20 C73 -78.4(17) . . . . ?
N21 C68 N20 C67 114.5(14) . . . . ?
N22 C69 N21 C72 8.9(13) . . . . ?
N22 C69 N21 C68 -168.1(11) . . . . ?
N22 C71 C72 N8 -110.0(10) . . . . ?
N22 C71 C72 N21 11.5(12) . . . . ?
N22 C71 N7 C55 106.2(12) . . . . ?
N22 C71 N7 C62 -77.5(15) . . . 5_656 ?
N20 C67 N19 C66 -178.4(11) . . . . ?
N20 C67 N19 C74 -5.5(13) . . . . ?
N20 C68 N21 C69 -97.7(15) . . . . ?
N20 C68 N21 C72 85.8(16) . . . . ?
C16 N2 C17 C18 -2(2) . . . . ?
C80 N37 C79 O26 6.1(16) . . . . ?
C80 N37 C79 N38 -172.5(8) . . . . ?
C80 N37 C102 N30 -80.4(12) . . . . ?
C80 N37 C102 C101 170.0(8) . . . . ?
C80 N23 C81 O27 -13.4(17) . . . . ?
C80 N23 C81 N24 166.0(9) . . . . ?
C80 N23 C100 N36 83.5(12) . . . . ?
C80 N23 C100 C99 -164.1(9) . . . . ?

_smtbx_masks_special_details     ?
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 -0.931 0.250 1064.9 231.9 ?
2 0.000 -0.416 0.750 1064.9 232.1 ?
3 0.192 0.331 0.691 58.4 26.7 ?
4 0.192 0.669 0.191 58.4 30.2 ?
5 0.308 0.169 0.309 58.4 28.7 ?
6 0.308 0.831 0.809 58.4 25.1 ?
7 0.500 -0.621 0.250 1064.9 231.9 ?
8 0.500 0.411 0.750 1064.9 232.1 ?
9 0.692 0.169 0.191 58.4 30.2 ?
10 0.692 0.831 0.691 58.4 26.7 ?
11 0.808 0.331 0.809 58.4 25.1 ?
12 0.808 0.669 0.309 58.4 28.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_280K_B2 
;
PROBLEM: D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_280K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_280K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 1.80Ang From O7 -2.70 eA-3
RESPONSE: The residual electron density 1.80 angstrom from O7 is low and is 
not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_280K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.74 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_270K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218699'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.296(3)
_cell_length_b                   17.1689(12)
_cell_length_c                   36.239(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.873(2)
_cell_angle_gamma                90
_cell_volume                     25034(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.7644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128403
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      270.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19148
_reflns_number_total             28395
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.441
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28395
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+529.5557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_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(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C96(H96), C101(H101), C99(H99), C102(H102), C100(H100),
 C73(H73), C78(H78), C75(H75), C71(H71), C76(H76), C77(H77), C74(H74), C72(H72),
  C95(H95)
3.d Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C26(H26A,H26B),
 C82(H82A,H82B), C84(H84A,H84B), C56(H56A,H56B), C91(H91A,H91B), C44(H44A,H44B),
  C88(H88A,H88B), C60(H60A,H60B), C62(H62A,H62B), C66(H66A,H66B), C70(H70A,
 H70B), C58(H58A,H58B), C64(H64A,H64B), C89(H89A,H89B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C3(H3), C52(H52), C51(H51), C6(H6), C45(H45), C24(H24),
 C4(H4), C22(H22), C46(H46), C49(H49), C27(H27), C31(H31), C12(H12), C7(H7),
 C43(H43), C30(H30), C28(H28), C42(H42), C53(H53), C54(H54), C9(H9), C13(H13),
 C48(H48), C39(H39), C15(H15), C36(H36), C33(H33), C10(H10), C35(H35), C34(H34),
  C40(H40), C17(H17), C18(H18), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.33025(2) 1.63933(2) -0.15715(2) 0.02558(8) Uani 1 1 d . . . . .
U2 U 1.34323(2) 1.43411(2) -0.20890(2) 0.02642(9) Uani 1 1 d . . . . .
U3 U 1.40853(2) 1.58258(2) -0.13960(2) 0.04165(11) Uani 1 1 d . . . . .
O22 O 1.5806(2) 1.8393(5) -0.0189(4) 0.072(3) Uani 1 1 d . . . . .
O7 O 1.35636(14) 1.5441(3) -0.1680(2) 0.0332(15) Uani 1 1 d . . . . .
O14 O 1.31261(16) 1.3171(4) -0.2591(2) 0.0362(15) Uani 1 1 d . . . . .
O8 O 1.38704(15) 1.6661(3) -0.1141(2) 0.0368(16) Uani 1 1 d . . . . .
O12 O 1.28235(16) 1.5623(4) -0.2170(2) 0.0364(15) Uani 1 1 d . . . . .
O1 O 1.33314(17) 1.5856(4) -0.1131(2) 0.0374(15) Uani 1 1 d . . . . .
O2 O 1.32505(17) 1.6962(3) -0.2023(2) 0.0364(15) Uani 1 1 d . . . . .
O3 O 1.36097(17) 1.3719(4) -0.1603(2) 0.0405(16) Uani 1 1 d . . . . .
O10 O 1.34134(16) 1.7545(4) -0.1125(2) 0.0365(15) Uani 1 1 d . . . . .
O13 O 1.29361(16) 1.4387(4) -0.2167(2) 0.0376(15) Uani 1 1 d . . . . .
O9 O 1.39593(17) 1.4690(4) -0.1833(3) 0.054(2) Uani 1 1 d . . . . .
O15 O 1.35937(17) 1.3494(4) -0.2478(2) 0.0402(16) Uani 1 1 d . . . . .
O4 O 1.32350(18) 1.4907(4) -0.2593(2) 0.0426(16) Uani 1 1 d . . . . .
O16 O 1.27709(17) 1.6954(5) -0.1810(2) 0.051(2) Uani 1 1 d . . . . .
H16A H 1.280868 1.735468 -0.164531 0.077 Uiso 1 1 d R U . . .
H16B H 1.267332 1.663699 -0.174580 0.077 Uiso 1 1 d R U . . .
O18 O 1.45108(17) 1.6867(4) -0.0964(3) 0.054(2) Uani 1 1 d . . . . .
O6 O 1.39344(18) 1.6400(5) -0.1894(3) 0.0515(19) Uani 1 1 d . . . . .
O29 O 1.19908(17) 2.3479(4) 0.1040(3) 0.0407(16) Uani 1 1 d . . . . .
O5 O 1.42793(19) 1.5269(4) -0.0881(3) 0.062(2) Uani 1 1 d . . . . .
O11 O 1.3856(2) 1.7229(4) -0.0431(3) 0.064(2) Uani 1 1 d . . . . .
N33 N 1.3315(2) 2.2717(4) 0.1999(3) 0.0339(18) Uani 1 1 d . . . . .
C19 C 1.27192(18) 1.4932(4) -0.2279(2) 0.0156(14) Uani 1 1 d . U . . .
C25 C 1.2171(2) 1.5178(5) -0.2494(3) 0.032(2) Uani 1 1 d . . . . .
H25 H 1.224860 1.564548 -0.233200 0.039 Uiso 1 1 calc R U . . .
N26 N 1.2068(2) 2.1205(4) -0.1740(3) 0.0342(17) Uani 1 1 d . . . . .
N3 N 1.11350(18) 1.4102(5) -0.3661(3) 0.0352(18) Uani 1 1 d . . . . .
N38 N 1.2000(2) 2.0363(4) 0.0847(3) 0.0334(17) Uani 1 1 d . . . . .
O26 O 1.22453(19) 1.9548(4) 0.0621(3) 0.0483(18) Uani 1 1 d . . . . .
O31 O 1.29090(19) 2.0710(4) 0.1587(3) 0.0469(18) Uani 1 1 d . . . . .
N28 N 1.20710(19) 2.2190(4) 0.1267(3) 0.0331(17) Uani 1 1 d . . . . .
N32 N 1.2872(2) 2.1883(4) 0.1855(3) 0.0345(18) Uani 1 1 d . . . . .
O33 O 1.1056(2) 2.2113(5) -0.1208(3) 0.059(2) Uani 1 1 d . . . . .
O17 O 1.4586(2) 1.5501(5) -0.1374(4) 0.081(3) Uani 1 1 d . U . . .
H17A H 1.470438 1.590752 -0.130393 0.122 Uiso 1 1 d R U . . .
H17B H 1.452088 1.538702 -0.164473 0.122 Uiso 1 1 d R U . . .
N1 N 1.3373(2) 2.0899(4) 0.0057(3) 0.0360(18) Uani 1 1 d . . . . .
N5 N 1.3172(3) 1.0634(5) -0.4116(3) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.9765(3) 1.4888(8) -0.5953(3) 0.069(3) Uani 1 1 d . . . . .
O23 O 1.5595(2) 1.9554(6) -0.1132(3) 0.067(2) Uani 1 1 d . . . . .
N34 N 1.3645(2) 2.3413(5) 0.1914(3) 0.040(2) Uani 1 1 d . . . . .
N20 N 1.5239(2) 1.8507(6) -0.1425(4) 0.059(3) Uani 1 1 d . . . . .
N19 N 1.5042(3) 1.9640(7) -0.1760(4) 0.063(3) Uani 1 1 d . . . . .
N10 N 1.4481(2) 1.9256(6) -0.2052(4) 0.054(3) Uani 1 1 d . . . . .
N27 N 1.24995(19) 2.2993(4) 0.1648(3) 0.0342(18) Uani 1 1 d . . . . .
N11 N 1.4294(2) 2.0568(7) -0.2111(3) 0.059(3) Uani 1 1 d . . . . .
N18 N 1.4875(3) 2.0966(7) -0.1743(4) 0.061(3) Uani 1 1 d . . . . .
O32 O 1.3654(2) 2.2061(4) 0.1874(3) 0.055(2) Uani 1 1 d . . . . .
N23 N 1.1527(2) 1.9779(5) -0.0640(3) 0.041(2) Uani 1 1 d . . . . .
N17 N 1.4800(3) 2.1968(7) -0.1430(4) 0.063(3) Uani 1 1 d . . . . .
N30 N 1.1336(2) 2.1025(5) -0.0109(3) 0.044(2) Uani 1 1 d . . . . .
N12 N 1.4223(2) 2.1597(6) -0.1812(4) 0.064(3) Uani 1 1 d . . . . .
N31 N 1.24360(19) 2.1078(4) 0.1507(3) 0.0331(17) Uani 1 1 d . . . . .
O28 O 1.23112(18) 2.0215(4) -0.1201(3) 0.0460(18) Uani 1 1 d . . . . .
N24 N 1.1542(2) 1.9944(5) -0.1233(3) 0.041(2) Uani 1 1 d . . . . .
O19 O 1.41865(19) 1.8529(5) -0.1869(3) 0.057(2) Uani 1 1 d . . . . .
O27 O 1.1989(2) 1.9369(5) -0.0575(3) 0.058(2) Uani 1 1 d . . . . .
N25 N 1.1757(2) 2.0522(5) -0.1615(3) 0.0369(19) Uani 1 1 d . . . . .
O30 O 1.1330(2) 2.2339(4) 0.0006(3) 0.055(2) Uani 1 1 d . . . . .
O21 O 1.3907(2) 2.1769(5) -0.1098(4) 0.079(3) Uani 1 1 d . . . . .
O24 O 1.5331(2) 2.1493(6) -0.1081(3) 0.071(3) Uani 1 1 d . . . . .
O20 O 1.38965(19) 2.0535(5) -0.1994(3) 0.062(2) Uani 1 1 d . . . . .
N29 N 1.16232(19) 2.1467(4) 0.0603(3) 0.0351(18) Uani 1 1 d . . . . .
C37 C 1.3347(2) 1.3036(5) -0.2650(3) 0.0299(19) Uani 1 1 d . . . . .
N37 N 1.1687(2) 1.9890(5) 0.0135(3) 0.0380(19) Uani 1 1 d . . . . .
N6 N 1.2728(2) 1.2426(6) -0.6153(3) 0.052(2) Uani 1 1 d . . . . .
C97 C 1.3265(2) 2.3501(5) 0.2083(3) 0.0294(19) Uani 1 1 d . . . . .
H97 H 1.332931 2.356058 0.239547 0.035 Uiso 1 1 calc R U . . .
C20 C 1.2376(2) 1.4721(5) -0.2534(3) 0.0274(18) Uani 1 1 d . . . . .
N14 N 1.4272(2) 2.2761(6) -0.0652(4) 0.062(3) Uani 1 1 d . . . . .
N9 N 1.4682(2) 1.8101(6) -0.1702(4) 0.057(3) Uani 1 1 d . . . . .
N35 N 1.1169(2) 2.1056(5) -0.1488(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 1.1156(2) 2.0886(5) -0.0888(3) 0.045(2) Uani 1 1 d . . . . .
N13 N 1.4210(2) 2.2420(6) -0.1284(4) 0.069(3) Uani 1 1 d . . . . .
C1 C 1.3635(3) 1.7694(6) -0.0695(4) 0.040(2) Uani 1 1 d . . . . .
C21 C 1.2260(2) 1.4033(5) -0.2787(3) 0.0296(19) Uani 1 1 d . . . . .
H21 H 1.240069 1.372394 -0.281193 0.035 Uiso 1 1 calc R U . . .
C80 C 1.1600(3) 1.9383(6) -0.0239(4) 0.044(2) Uani 1 1 d . . . . .
H80A H 1.178181 1.902274 -0.012974 0.052 Uiso 1 1 calc R U . . .
H80B H 1.140699 1.907817 -0.032900 0.052 Uiso 1 1 calc R U . . .
C94 C 1.1122(3) 2.1437(7) -0.1191(4) 0.046(3) Uani 1 1 d . . . . .
O25 O 1.5297(2) 2.2999(6) -0.0203(4) 0.080(3) Uani 1 1 d . . . . .
N2 N 1.2258(4) 2.2113(8) 0.0501(5) 0.079(4) Uani 1 1 d . . . . .
C3 C 1.3869(3) 1.8719(6) -0.0080(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 1.404242 1.838074 0.012070 0.050 Uiso 1 1 calc R U . . .
C98 C 1.3490(2) 2.3983(5) 0.2016(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 1.365192 2.429193 0.228962 0.039 Uiso 1 1 calc R U . . .
C86 C 1.1718(2) 2.1990(6) 0.0977(4) 0.037(2) Uani 1 1 d . . . . .
H86A H 1.166463 2.174916 0.116752 0.044 Uiso 1 1 calc R U . . .
H86B H 1.158847 2.246493 0.084947 0.044 Uiso 1 1 calc R U . . .
C52 C 1.2963(3) 1.2692(7) -0.5743(5) 0.052(3) Uani 1 1 d . . . . .
H52 H 1.307245 1.313898 -0.573134 0.063 Uiso 1 1 calc R U . . .
C83 C 1.2065(3) 2.0600(5) -0.1494(3) 0.036(2) Uani 1 1 d . . . . .
C50 C 1.2884(3) 1.1721(6) -0.5353(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 1.3329(3) 1.2324(6) -0.2910(3) 0.036(2) Uani 1 1 d . . . . .
C2 C 1.3623(2) 1.8474(5) -0.0531(3) 0.034(2) Uani 1 1 d . . . . .
C81 C 1.1714(2) 1.9665(6) -0.0792(4) 0.039(2) Uani 1 1 d . . . . .
C51 C 1.3064(3) 1.2382(6) -0.5334(4) 0.048(3) Uani 1 1 d . . . . .
H51 H 1.324189 1.258973 -0.505463 0.057 Uiso 1 1 calc R U . . .
C6 C 1.3361(2) 1.9739(6) -0.0680(4) 0.040(2) Uani 1 1 d . . . . .
H6 H 1.319164 2.008333 -0.088393 0.047 Uiso 1 1 calc R U . . .
C96 C 1.2635(2) 2.2275(5) 0.1902(3) 0.032(2) Uani 1 1 d . . . . .
H96 H 1.272442 2.233963 0.222614 0.038 Uiso 1 1 calc R U . . .
C93 C 1.3918(3) 2.3580(6) 0.1910(3) 0.041(2) Uani 1 1 d . . . . .
H93A H 1.403542 2.309855 0.195723 0.049 Uiso 1 1 calc R U . . .
H93B H 1.406912 2.392127 0.216754 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0337(2) 1.4529(6) -0.5064(3) 0.038(2) Uani 1 1 d . . . . .
C101 C 1.1670(3) 2.0624(6) 0.0661(3) 0.037(2) Uani 1 1 d . . . . .
H101 H 1.159441 2.041398 0.083558 0.045 Uiso 1 1 calc R U . . .
C45 C 1.3406(3) 1.0829(7) -0.4169(4) 0.048(3) Uani 1 1 d . . . . .
H45 H 1.362914 1.072723 -0.393738 0.057 Uiso 1 1 calc R U . . .
C87 C 1.1430(2) 2.1698(6) 0.0158(4) 0.039(2) Uani 1 1 d . . . . .
C8 C 1.3612(3) 2.0779(5) -0.0064(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 1.355604 2.114285 -0.030555 0.050 Uiso 1 1 calc R U . . .
H8B H 1.383556 2.090032 0.020501 0.050 Uiso 1 1 calc R U . . .
C90 C 1.2755(2) 2.1180(5) 0.1641(3) 0.033(2) Uani 1 1 d . . . . .
C92 C 1.3549(3) 2.2668(6) 0.1924(4) 0.043(2) Uani 1 1 d . . . . .
C24 C 1.1845(2) 1.4940(6) -0.2697(3) 0.041(2) Uani 1 1 d . . . . .
H24 H 1.170763 1.523601 -0.266050 0.049 Uiso 1 1 calc R U . . .
C4 C 1.3863(3) 1.9442(6) 0.0078(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 1.402738 1.958310 0.038269 0.050 Uiso 1 1 calc R U . . .
C99 C 1.1220(3) 2.0228(6) -0.1407(4) 0.041(2) Uani 1 1 d . . . . .
H99 H 1.104457 1.993111 -0.167728 0.049 Uiso 1 1 calc R U . . .
C22 C 1.1932(2) 1.3814(5) -0.3002(3) 0.035(2) Uani 1 1 d . . . . .
H22 H 1.184947 1.336244 -0.317874 0.042 Uiso 1 1 calc R U . . .
C46 C 1.3307(3) 1.1187(7) -0.4577(4) 0.046(3) Uani 1 1 d . . . . .
H46 H 1.346788 1.133606 -0.461285 0.055 Uiso 1 1 calc R U . . .
C29 C 1.0631(2) 1.4366(6) -0.4579(3) 0.037(2) Uani 1 1 d . . . . .
C79 C 1.2006(2) 1.9897(5) 0.0543(3) 0.036(2) Uani 1 1 d . . . . .
C11 C 1.2952(3) 2.1273(6) 0.0275(4) 0.042(2) Uani 1 1 d . . . . .
C49 C 1.2850(3) 1.0748(6) -0.4450(5) 0.052(3) Uani 1 1 d . . . . .
H49 H 1.269464 1.059832 -0.440380 0.062 Uiso 1 1 calc R U . . .
C27 C 1.0940(3) 1.3513(6) -0.3928(4) 0.044(3) Uani 1 1 d . . . . .
H27 H 1.097798 1.301592 -0.380396 0.053 Uiso 1 1 calc R U . . .
C31 C 1.1096(2) 1.4812(6) -0.3845(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 1.123885 1.521535 -0.366008 0.052 Uiso 1 1 calc R U . . .
C12 C 1.2840(3) 2.0905(6) -0.0133(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 1.261651 2.077301 -0.034127 0.051 Uiso 1 1 calc R U . . .
C7 C 1.3370(2) 1.8982(5) -0.0828(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 1.320364 1.882698 -0.112881 0.041 Uiso 1 1 calc R U . . .
C43 C 1.3078(3) 1.1798(6) -0.3080(4) 0.047(3) Uani 1 1 d . . . . .
H43 H 1.291569 1.187221 -0.303452 0.057 Uiso 1 1 calc R U . . .
C30 C 1.0852(3) 1.4942(6) -0.4297(4) 0.045(3) Uani 1 1 d . . . . .
H30 H 1.083199 1.543257 -0.441987 0.054 Uiso 1 1 calc R U . . .
C14 C 1.2713(3) 2.1538(7) 0.0366(4) 0.051(3) Uani 1 1 d . . . . .
C26 C 1.1374(2) 1.3978(7) -0.3157(3) 0.045(3) Uani 1 1 d . . . . .
H26A H 1.138275 1.342612 -0.309262 0.054 Uiso 1 1 calc R U . . .
H26B H 1.129487 1.424816 -0.300547 0.054 Uiso 1 1 calc R U . . .
C28 C 1.0683(3) 1.3636(6) -0.4389(4) 0.046(3) Uani 1 1 d . . . . .
H28 H 1.054451 1.322524 -0.457030 0.055 Uiso 1 1 calc R U . . .
C82 C 1.1644(3) 1.9820(6) -0.1521(4) 0.042(2) Uani 1 1 d . . . . .
H82A H 1.145869 1.960240 -0.181247 0.050 Uiso 1 1 calc R U . . .
H82B H 1.182203 1.943985 -0.137564 0.050 Uiso 1 1 calc R U . . .
C102 C 1.1459(3) 2.0309(6) 0.0163(3) 0.036(2) Uani 1 1 d . . . . .
H102 H 1.127716 1.997812 0.009853 0.043 Uiso 1 1 calc R U . . .
C85 C 1.2173(2) 2.2943(5) 0.1290(3) 0.035(2) Uani 1 1 d . . . . .
C42 C 1.3065(3) 1.1155(6) -0.3318(4) 0.049(3) Uani 1 1 d . . . . .
H42 H 1.288993 1.080452 -0.344191 0.059 Uiso 1 1 calc R U . . .
C53 C 1.2551(3) 1.1798(8) -0.6177(4) 0.057(3) Uani 1 1 d . . . . .
H53 H 1.237678 1.160848 -0.646475 0.068 Uiso 1 1 calc R U . . .
C47 C 1.2979(3) 1.1326(6) -0.4929(4) 0.040(2) Uani 1 1 d . . . . .
C84 C 1.2675(2) 2.3728(5) 0.1806(4) 0.034(2) Uani 1 1 d . . . . .
H84A H 1.277605 2.378775 0.213175 0.041 Uiso 1 1 calc R U . . .
H84B H 1.251668 2.414820 0.164215 0.041 Uiso 1 1 calc R U . . .
C55 C 1.4792(3) 1.6864(6) -0.0849(5) 0.054(3) Uani 1 1 d . . . . .
C59 C 1.4120(3) 2.0857(7) -0.1979(4) 0.055(3) Uani 1 1 d . . . . .
C63 C 1.5001(3) 2.3041(7) -0.0452(5) 0.063(4) Uani 1 1 d . . . . .
C41 C 1.3311(3) 1.1025(6) -0.3374(4) 0.045(3) Uani 1 1 d . . . . .
C54 C 1.2623(3) 1.1438(7) -0.5788(4) 0.050(3) Uani 1 1 d . . . . .
H54 H 1.250036 1.100967 -0.581370 0.060 Uiso 1 1 calc R U . . .
C65 C 1.5043(3) 2.1474(8) -0.1382(5) 0.061(3) Uani 1 1 d . . . . .
C9 C 1.3495(3) 2.1220(8) 0.0467(4) 0.058(3) Uani 1 1 d . . . . .
H9 H 1.372177 2.131905 0.067410 0.070 Uiso 1 1 calc R U . . .
C13 C 1.3060(3) 2.0731(6) -0.0232(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 1.298238 2.049114 -0.051045 0.054 Uiso 1 1 calc R U . . .
C56 C 1.4652(3) 1.7317(7) -0.1599(5) 0.056(3) Uani 1 1 d . . . . .
H56A H 1.468921 1.696484 -0.177306 0.067 Uiso 1 1 calc R U . . .
H56B H 1.442736 1.723329 -0.169738 0.067 Uiso 1 1 calc R U . . .
C91 C 1.3226(2) 2.2062(5) 0.2151(3) 0.034(2) Uani 1 1 d . . . . .
H91A H 1.329541 2.216527 0.246026 0.041 Uiso 1 1 calc R U . . .
H91B H 1.334755 2.160808 0.216650 0.041 Uiso 1 1 calc R U . . .
C5 C 1.3610(3) 1.9964(5) -0.0223(3) 0.035(2) Uani 1 1 d . . . . .
C100 C 1.1208(3) 2.0106(6) -0.0989(3) 0.041(2) Uani 1 1 d . . . . .
H100 H 1.102706 1.975437 -0.106814 0.049 Uiso 1 1 calc R U . . .
C44 C 1.3287(3) 1.0341(6) -0.3652(4) 0.048(3) Uani 1 1 d . . . . .
H44A H 1.350223 1.009193 -0.349685 0.058 Uiso 1 1 calc R U . . .
H44B H 1.313032 0.996194 -0.368726 0.058 Uiso 1 1 calc R U . . .
C48 C 1.2744(3) 1.1081(7) -0.4860(4) 0.050(3) Uani 1 1 d . . . . .
H48 H 1.251772 1.114535 -0.509298 0.060 Uiso 1 1 calc R U . . .
C73 C 1.4900(3) 1.8331(8) -0.1813(5) 0.063(4) Uani 1 1 d . . . . .
H73 H 1.489574 1.794830 -0.201683 0.075 Uiso 1 1 calc R U . . .
C39 C 1.3573(3) 1.2211(7) -0.2965(4) 0.053(3) Uani 1 1 d . . . . .
H39 H 1.374163 1.257538 -0.285216 0.064 Uiso 1 1 calc R U . . .
C61 C 1.4109(3) 2.2262(7) -0.1020(5) 0.057(3) Uani 1 1 d . . . . .
C67 C 1.5320(3) 1.9259(9) -0.1411(5) 0.059(3) Uani 1 1 d . . . . .
C78 C 1.4465(3) 2.3339(7) -0.0692(5) 0.065(4) Uani 1 1 d . . . . .
H78 H 1.437151 2.386318 -0.074377 0.078 Uiso 1 1 calc R U . . .
C15 C 1.2805(4) 2.2110(8) 0.0699(4) 0.064(4) Uani 1 1 d . . . . .
H15 H 1.302072 2.230608 0.088598 0.077 Uiso 1 1 calc R U . . .
C69 C 1.5623(3) 1.7804(8) -0.0351(5) 0.061(3) Uani 1 1 d . . . . .
C36 C 1.0332(3) 1.5157(8) -0.5303(4) 0.062(4) Uani 1 1 d . . . . .
H36 H 1.051682 1.547581 -0.517974 0.074 Uiso 1 1 calc R U . . .
C57 C 1.4424(3) 1.8634(7) -0.1877(4) 0.052(3) Uani 1 1 d . . . . .
C33 C 1.0047(3) 1.4075(6) -0.5279(4) 0.052(3) Uani 1 1 d . . . . .
H33 H 1.003998 1.364696 -0.512789 0.063 Uiso 1 1 calc R U . . .
C88 C 1.1059(3) 2.1035(8) -0.0594(4) 0.049(3) Uani 1 1 d . . . . .
H88A H 1.089859 2.064429 -0.065162 0.059 Uiso 1 1 calc R U . . .
H88B H 1.095085 2.153923 -0.067093 0.059 Uiso 1 1 calc R U . . .
C10 C 1.3287(3) 2.1407(8) 0.0584(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 1.337425 2.162164 0.087154 0.079 Uiso 1 1 calc R U . . .
C75 C 1.4527(3) 2.1130(8) -0.2080(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 1.447170 2.124955 -0.238370 0.073 Uiso 1 1 calc R U . . .
C35 C 1.0034(3) 1.5294(9) -0.5744(5) 0.067(4) Uani 1 1 d . . . . .
H35 H 1.003070 1.572453 -0.590261 0.081 Uiso 1 1 calc R U . . .
C71 C 1.5363(3) 1.6648(7) -0.0417(5) 0.059(3) Uani 1 1 d . . . . .
H71 H 1.547858 1.614678 -0.034210 0.071 Uiso 1 1 calc R U . . .
C34 C 0.9773(3) 1.4274(9) -0.5718(5) 0.065(4) Uani 1 1 d . . . . .
H34 H 0.958451 1.396373 -0.585828 0.078 Uiso 1 1 calc R U . . .
C60 C 1.4037(3) 2.2149(8) -0.1742(6) 0.077(5) Uani 1 1 d . . . . .
H60A H 1.397631 2.259279 -0.194369 0.093 Uiso 1 1 calc R U . . .
H60B H 1.383225 2.190257 -0.183094 0.093 Uiso 1 1 calc R U . . .
C76 C 1.4477(3) 2.1855(8) -0.1860(5) 0.067(4) Uani 1 1 d . . . . .
H76 H 1.440413 2.231558 -0.205869 0.080 Uiso 1 1 calc R U . . .
C62 C 1.5045(3) 1.6225(8) -0.0107(6) 0.077(5) Uani 1 1 d . . . . .
H62A H 1.515934 1.572801 -0.002485 0.092 Uiso 1 1 calc R U . . .
H62B H 1.481363 1.611871 -0.024339 0.092 Uiso 1 1 calc R U . . .
C77 C 1.4446(3) 2.3047(7) -0.1109(5) 0.063(4) Uani 1 1 d . . . . .
H77 H 1.437486 2.345583 -0.133899 0.076 Uiso 1 1 calc R U . . .
C74 C 1.4767(3) 1.9118(8) -0.2056(5) 0.059(3) Uani 1 1 d . . . . .
H74 H 1.470330 1.910595 -0.237000 0.071 Uiso 1 1 calc R U . . .
C40 C 1.3567(3) 1.1549(7) -0.3188(4) 0.056(3) Uani 1 1 d . . . . .
H40 H 1.373801 1.145974 -0.321202 0.067 Uiso 1 1 calc R U . . .
C66 C 1.5050(4) 2.0472(8) -0.1853(6) 0.072(4) Uani 1 1 d . . . . .
H66A H 1.527986 2.064093 -0.167582 0.086 Uiso 1 1 calc R U . . .
H66B H 1.495291 2.053560 -0.217734 0.086 Uiso 1 1 calc R U . . .
C72 C 1.5235(3) 1.6929(7) -0.0890(6) 0.066(4) Uani 1 1 d . . . . .
H72 H 1.525368 1.652274 -0.106347 0.079 Uiso 1 1 calc R U . . .
C70 C 1.4159(3) 2.2853(8) -0.0372(6) 0.087(6) Uani 1 1 d . . . . .
H70A H 1.406890 2.337271 -0.041772 0.104 Uiso 1 1 calc R U . . .
H70B H 1.398105 2.248456 -0.047498 0.104 Uiso 1 1 calc R U . . .
C17 C 1.2173(4) 2.1570(10) 0.0194(6) 0.083(4) Uani 1 1 d . U . . .
H17 H 1.195471 2.138874 0.001435 0.099 Uiso 1 1 calc R U . . .
C18 C 1.2396(4) 2.1250(8) 0.0124(6) 0.072(4) Uani 1 1 d . . . . .
H18 H 1.232964 2.084523 -0.008514 0.086 Uiso 1 1 calc R U . . .
C58 C 1.4231(3) 1.9815(9) -0.2335(4) 0.065(4) Uani 1 1 d . . . . .
H58A H 1.401908 1.961810 -0.242461 0.078 Uiso 1 1 calc R U . . .
H58B H 1.421448 1.988607 -0.261368 0.078 Uiso 1 1 calc R U . . .
C16 C 1.2565(4) 2.2372(9) 0.0739(5) 0.070(4) Uani 1 1 d . U . . .
H16 H 1.262451 2.276481 0.095274 0.085 Uiso 1 1 calc R U . . .
C64 C 1.4904(4) 2.2709(9) -0.1173(6) 0.084(5) Uani 1 1 d . . . . .
H64A H 1.514511 2.273670 -0.097149 0.100 Uiso 1 1 calc R U . . .
H64B H 1.482199 2.313849 -0.138955 0.100 Uiso 1 1 calc R U . . .
C95 C 1.2332(2) 2.1730(5) 0.1646(3) 0.034(2) Uani 1 1 d . . . . .
H95 H 1.227301 2.156070 0.184687 0.041 Uiso 1 1 calc R U . . .
C89 C 1.2260(2) 2.0348(5) 0.1333(3) 0.037(2) Uani 1 1 d . . . . .
H89A H 1.241584 1.993850 0.140030 0.044 Uiso 1 1 calc R U . . .
H89B H 1.216443 2.022261 0.149266 0.044 Uiso 1 1 calc R U . . .
N16 N 1.4782(2) 2.2797(6) -0.0895(4) 0.059(3) Uani 1 1 d . . . . .
N15 N 1.4813(3) 2.3324(6) -0.0315(4) 0.067(3) Uani 1 1 d . . . . .
N7 N 1.5062(2) 1.6587(6) -0.0446(4) 0.056(3) Uani 1 1 d . . . . .
N22 N 1.5585(2) 1.7265(6) -0.0111(4) 0.061(3) Uani 1 1 d . . . . .
N8 N 1.4886(2) 1.7127(6) -0.1107(4) 0.056(3) Uani 1 1 d . . . . .
N21 N 1.5444(3) 1.7589(6) -0.0802(5) 0.069(3) Uani 1 1 d . . . . .
C68 C 1.5471(4) 1.7927(9) -0.1141(6) 0.076(4) Uani 1 1 d . . . . .
H68A H 1.569182 1.814735 -0.098195 0.092 Uiso 1 1 calc R U . . .
H68B H 1.545176 1.751139 -0.133717 0.092 Uiso 1 1 calc R U . . .
C23 C 1.1728(2) 1.4264(5) -0.2952(3) 0.032(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7214(6) . ?
U1 O7 2.273(6) . ?
U1 O8 2.336(6) . ?
U1 O12 2.447(6) . ?
U1 O1 1.774(6) . ?
U1 O2 1.783(6) . ?
U1 O10 2.401(6) . ?
U1 O16 2.460(7) . ?
U2 U3 3.7003(5) . ?
U2 O7 2.242(6) . ?
U2 O14 2.521(6) . ?
U2 O3 1.775(7) . ?
U2 O13 2.338(6) . ?
U2 O9 2.301(7) . ?
U2 O15 2.476(7) . ?
U2 O4 1.757(7) . ?
U2 C37 2.879(9) . ?
U3 O7 2.267(6) . ?
U3 O8 2.298(6) . ?
U3 O9 2.345(7) . ?
U3 O18 2.491(7) . ?
U3 O6 1.778(8) . ?
U3 O5 1.780(9) . ?
U3 O17 2.536(9) . ?
O22 C69 1.251(15) . ?
O14 C37 1.272(10) . ?
O12 C19 1.261(9) . ?
O10 C1 1.283(12) . ?
O13 C19 1.303(9) . ?
O15 C37 1.273(11) . ?
O16 H16A 0.8539 . ?
O16 H16B 0.8542 . ?
O18 C55 1.209(13) . ?
O29 C85 1.228(11) . ?
O11 C1 1.231(12) . ?
N33 C97 1.435(11) . ?
N33 C92 1.356(13) . ?
N33 C91 1.437(12) . ?
C19 C20 1.430(10) . ?
C25 H25 0.9300 . ?
C25 C20 1.373(12) . ?
C25 C24 1.395(13) . ?
N26 C97 1.451(12) 7_795 ?
N26 C83 1.374(12) . ?
N26 C84 1.454(12) 7_795 ?
N3 C27 1.334(13) . ?
N3 C31 1.347(12) . ?
N3 C26 1.480(12) . ?
N38 C101 1.440(12) . ?
N38 C79 1.379(12) . ?
N38 C89 1.431(12) . ?
O26 C79 1.214(12) . ?
O31 C90 1.210(11) . ?
N28 C86 1.461(11) . ?
N28 C85 1.375(12) . ?
N28 C95 1.438(12) . ?
N32 C96 1.467(12) . ?
N32 C90 1.363(12) . ?
N32 C91 1.459(12) . ?
O33 C94 1.200(13) . ?
O17 H17A 0.8505 . ?
O17 H17B 0.8497 . ?
N1 C8 1.519(12) . ?
N1 C9 1.338(13) . ?
N1 C13 1.296(13) . ?
N5 C45 1.341(14) . ?
N5 C49 1.334(15) . ?
N5 C44 1.498(14) . ?
N4 C35 1.289(17) . ?
N4 C34 1.338(18) . ?
O23 C67 1.232(14) . ?
N34 C98 1.431(12) . ?
N34 C93 1.413(13) . ?
N34 C92 1.375(13) . ?
N20 C73 1.447(15) . ?
N20 C67 1.346(16) . ?
N20 C68 1.405(17) . ?
N19 C67 1.363(17) . ?
N19 C74 1.445(16) . ?
N19 C66 1.473(17) . ?
N10 C57 1.356(15) . ?
N10 C74 1.469(15) . ?
N10 C58 1.416(16) . ?
N27 C96 1.441(11) . ?
N27 C85 1.354(12) . ?
N27 C84 1.447(12) . ?
N11 C59 1.317(16) . ?
N11 C75 1.470(15) . ?
N11 C58 1.457(17) . ?
N18 C65 1.364(17) . ?
N18 C75 1.440(15) . ?
N18 C66 1.440(17) . ?
O32 C92 1.232(12) . ?
N23 C80 1.438(13) . ?
N23 C81 1.357(13) . ?
N23 C100 1.436(13) . ?
N17 C65 1.407(17) . ?
N17 C76 1.439(16) . ?
N17 C64 1.477(17) . ?
N30 C87 1.395(14) . ?
N30 C102 1.461(12) . ?
N30 C88 1.446(13) . ?
N12 C59 1.367(16) . ?
N12 C60 1.460(17) . ?
N12 C76 1.456(16) . ?
N31 C90 1.382(12) . ?
N31 C95 1.448(11) . ?
N31 C89 1.444(12) . ?
O28 C83 1.233(11) . ?
N24 C81 1.370(13) . ?
N24 C99 1.427(13) . ?
N24 C82 1.429(13) . ?
O19 C57 1.226(13) . ?
O27 C81 1.219(12) . ?
N25 C98 1.487(12) 7_795 ?
N25 C83 1.338(13) . ?
N25 C82 1.457(12) . ?
O30 C87 1.198(12) . ?
O21 C61 1.218(14) . ?
O24 C65 1.181(14) . ?
O20 C59 1.227(14) . ?
N29 C86 1.449(12) . ?
N29 C101 1.461(12) . ?
N29 C87 1.350(13) . ?
C37 C38 1.514(13) . ?
N37 C80 1.440(12) . ?
N37 C79 1.384(12) . ?
N37 C102 1.409(13) . ?
N6 C52 1.306(15) . ?
N6 C53 1.367(16) . ?
C97 H97 0.9800 . ?
C97 C98 1.531(13) . ?
C20 C21 1.391(12) . ?
N14 C61 1.368(16) . ?
N14 C78 1.455(16) . ?
N14 C70 1.44(2) . ?
N9 C56 1.430(16) . ?
N9 C73 1.431(14) . ?
N9 C57 1.391(15) . ?
N35 C94 1.395(14) . ?
N35 C93 1.455(12) 7_795 ?
N35 C99 1.443(13) . ?
N36 C94 1.381(13) . ?
N36 C100 1.453(13) . ?
N36 C88 1.437(12) . ?
N13 C61 1.353(18) . ?
N13 C60 1.411(19) . ?
N13 C77 1.435(15) . ?
C1 C2 1.483(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O25 C63 1.194(14) . ?
N2 C17 1.31(2) . ?
N2 C16 1.313(19) . ?
C3 H3 0.9300 . ?
C3 C2 1.397(14) . ?
C3 C4 1.374(13) . ?
C98 H98 0.9800 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.356(16) . ?
C50 C51 1.426(14) . ?
C50 C47 1.473(15) . ?
C50 C54 1.401(15) . ?
C38 C43 1.366(14) . ?
C38 C39 1.365(14) . ?
C2 C7 1.376(13) . ?
C51 H51 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.417(13) . ?
C6 C5 1.406(14) . ?
C96 H96 0.9800 . ?
C96 C95 1.537(13) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C32 C29 1.496(13) . ?
C32 C36 1.374(16) . ?
C32 C33 1.404(14) . ?
C101 H101 0.9800 . ?
C101 C102 1.541(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.511(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.563(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(15) . ?
C29 C30 1.376(13) . ?
C29 C28 1.378(14) . ?
C11 C12 1.380(14) . ?
C11 C14 1.495(15) . ?
C11 C10 1.372(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.366(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.352(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(14) . ?
C7 H7 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.380(13) . ?
C30 H30 0.9300 . ?
C14 C15 1.401(17) . ?
C14 C18 1.371(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.542(13) . ?
C28 H28 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C102 H102 0.9800 . ?
C42 H42 0.9300 . ?
C42 C41 1.386(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(16) . ?
C47 C48 1.413(14) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C55 N7 1.351(15) . ?
C55 N8 1.356(17) . ?
C63 N16 1.359(17) . ?
C63 N15 1.395(17) . ?
C41 C44 1.504(13) . ?
C41 C40 1.371(16) . ?
C54 H54 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.383(16) . ?
C13 H13 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.466(16) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C100 H100 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C48 H48 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.531(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(15) . ?
C78 H78 0.9800 . ?
C78 C77 1.54(2) . ?
C78 N15 1.434(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(18) . ?
C69 N22 1.357(17) . ?
C69 N21 1.362(18) . ?
C36 H36 0.9300 . ?
C36 C35 1.408(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C10 H10 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.58(2) . ?
C35 H35 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C71 N7 1.459(14) . ?
C71 N22 1.452(15) . ?
C34 H34 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C76 H76 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N15 1.462(18) 5_895 ?
C62 N7 1.424(19) . ?
C77 H77 0.9800 . ?
C77 N16 1.442(15) . ?
C74 H74 0.9800 . ?
C40 H40 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C72 H72 0.9800 . ?
C72 N8 1.469(13) . ?
C72 N21 1.445(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 N22 1.435(19) 5_895 ?
C17 H17 0.9300 . ?
C17 C18 1.404(19) . ?
C18 H18 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C16 H16 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 N16 1.466(19) . ?
C95 H95 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N21 C68 1.437(19) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.90(14) . . ?
O7 U1 O8 69.9(2) . . ?
O7 U1 O12 79.7(2) . . ?
O7 U1 O10 141.7(2) . . ?
O7 U1 O16 147.1(2) . . ?
O8 U1 U3 36.24(15) . . ?
O8 U1 O12 149.1(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 142.5(2) . . ?
O12 U1 U3 112.83(15) . . ?
O12 U1 O16 67.4(2) . . ?
O1 U1 U3 101.8(2) . . ?
O1 U1 O7 92.2(3) . . ?
O1 U1 O8 95.4(3) . . ?
O1 U1 O12 91.3(3) . . ?
O1 U1 O2 176.4(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O16 90.3(3) . . ?
O2 U1 U3 81.8(2) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O12 87.7(3) . . ?
O2 U1 O10 90.8(3) . . ?
O2 U1 O16 86.1(3) . . ?
O10 U1 U3 107.87(16) . . ?
O10 U1 O12 138.6(2) . . ?
O10 U1 O16 71.2(2) . . ?
O16 U1 U3 168.0(2) . . ?
O7 U2 U3 35.08(14) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O13 85.5(2) . . ?
O7 U2 O9 72.7(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 C37 169.3(2) . . ?
O14 U2 U3 161.42(14) . . ?
O14 U2 C37 26.2(2) . . ?
O3 U2 U3 91.6(2) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O14 87.8(3) . . ?
O3 U2 O13 90.3(3) . . ?
O3 U2 O9 89.1(3) . . ?
O3 U2 O15 94.0(3) . . ?
O3 U2 C37 90.3(3) . . ?
O13 U2 U3 120.46(17) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.2(2) . . ?
O9 U2 U3 37.63(17) . . ?
O9 U2 O14 123.8(2) . . ?
O9 U2 O13 158.0(2) . . ?
O9 U2 O15 72.0(2) . . ?
O9 U2 C37 97.8(2) . . ?
O15 U2 U3 109.28(15) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.1(2) . . ?
O4 U2 U3 92.4(2) . . ?
O4 U2 O7 88.8(3) . . ?
O4 U2 O14 88.4(3) . . ?
O4 U2 O3 176.0(3) . . ?
O4 U2 O13 87.7(3) . . ?
O4 U2 O9 94.1(3) . . ?
O4 U2 O15 84.7(3) . . ?
O4 U2 C37 86.8(3) . . ?
C37 U2 U3 135.33(17) . . ?
U2 U3 U1 69.344(11) . . ?
O7 U3 U1 35.00(14) . . ?
O7 U3 U2 34.64(14) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O9 71.4(2) . . ?
O7 U3 O18 144.9(2) . . ?
O7 U3 O17 143.9(2) . . ?
O8 U3 U1 36.93(15) . . ?
O8 U3 U2 105.25(14) . . ?
O8 U3 O9 142.0(2) . . ?
O8 U3 O18 74.5(2) . . ?
O8 U3 O17 145.4(2) . . ?
O9 U3 U1 105.81(16) . . ?
O9 U3 U2 36.79(16) . . ?
O9 U3 O18 143.4(2) . . ?
O9 U3 O17 72.5(2) . . ?
O18 U3 U1 109.98(16) . . ?
O18 U3 U2 177.1(2) . . ?
O18 U3 O17 71.0(2) . . ?
O6 U3 U1 85.3(2) . . ?
O6 U3 U2 91.6(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.6(3) . . ?
O6 U3 O9 89.9(3) . . ?
O6 U3 O18 85.5(3) . . ?
O6 U3 O5 173.9(4) . . ?
O6 U3 O17 88.0(4) . . ?
O5 U3 U1 100.2(3) . . ?
O5 U3 U2 92.7(2) . . ?
O5 U3 O7 94.4(3) . . ?
O5 U3 O8 90.4(3) . . ?
O5 U3 O9 91.0(3) . . ?
O5 U3 O18 90.2(3) . . ?
O5 U3 O17 86.6(4) . . ?
O17 U3 U1 173.1(3) . . ?
O17 U3 U2 109.30(19) . . ?
U2 O7 U1 138.5(3) . . ?
U2 O7 U3 110.3(2) . . ?
U3 O7 U1 110.1(2) . . ?
C37 O14 U2 92.8(5) . . ?
U3 O8 U1 106.8(2) . . ?
C19 O12 U1 142.2(6) . . ?
C1 O10 U1 131.5(6) . . ?
C19 O13 U2 134.0(5) . . ?
U2 O9 U3 105.6(3) . . ?
C37 O15 U2 94.9(5) . . ?
U1 O16 H16A 109.3 . . ?
U1 O16 H16B 109.6 . . ?
H16A O16 H16B 104.2 . . ?
C55 O18 U3 126.8(7) . . ?
C97 N33 C91 121.2(7) . . ?
C92 N33 C97 112.6(8) . . ?
C92 N33 C91 122.3(8) . . ?
O12 C19 O13 117.7(7) . . ?
O12 C19 C20 123.6(7) . . ?
O13 C19 C20 118.7(7) . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
C97 N26 C84 121.0(8) 7_795 7_795 ?
C83 N26 C97 111.2(8) . 7_795 ?
C83 N26 C84 121.6(8) . 7_795 ?
C27 N3 C31 120.1(8) . . ?
C27 N3 C26 119.1(8) . . ?
C31 N3 C26 120.7(9) . . ?
C79 N38 C101 112.3(8) . . ?
C79 N38 C89 122.2(8) . . ?
C89 N38 C101 121.8(8) . . ?
C85 N28 C86 120.8(8) . . ?
C85 N28 C95 111.5(8) . . ?
C95 N28 C86 125.2(8) . . ?
C90 N32 C96 111.7(8) . . ?
C90 N32 C91 121.6(8) . . ?
C91 N32 C96 122.5(8) . . ?
U3 O17 H17A 109.3 . . ?
U3 O17 H17B 108.9 . . ?
H17A O17 H17B 104.5 . . ?
C9 N1 C8 117.4(9) . . ?
C13 N1 C8 121.5(9) . . ?
C13 N1 C9 121.0(9) . . ?
C45 N5 C44 117.6(10) . . ?
C49 N5 C45 121.6(10) . . ?
C49 N5 C44 120.6(9) . . ?
C35 N4 C34 115.5(11) . . ?
C93 N34 C98 123.2(9) . . ?
C92 N34 C98 112.0(8) . . ?
C92 N34 C93 123.3(9) . . ?
C67 N20 C73 113.0(12) . . ?
C67 N20 C68 123.5(11) . . ?
C68 N20 C73 122.7(11) . . ?
C67 N19 C74 112.5(12) . . ?
C67 N19 C66 121.7(11) . . ?
C74 N19 C66 125.2(12) . . ?
C57 N10 C74 111.1(10) . . ?
C57 N10 C58 122.0(10) . . ?
C58 N10 C74 123.4(11) . . ?
C96 N27 C84 123.4(8) . . ?
C85 N27 C96 113.2(8) . . ?
C85 N27 C84 122.4(8) . . ?
C59 N11 C75 113.5(12) . . ?
C59 N11 C58 124.5(11) . . ?
C58 N11 C75 121.3(11) . . ?
C65 N18 C75 115.3(12) . . ?
C65 N18 C66 121.0(12) . . ?
C75 N18 C66 120.8(12) . . ?
C81 N23 C80 121.5(9) . . ?
C81 N23 C100 112.3(8) . . ?
C100 N23 C80 123.2(9) . . ?
C65 N17 C76 112.9(12) . . ?
C65 N17 C64 119.2(11) . . ?
C76 N17 C64 122.8(12) . . ?
C87 N30 C102 113.5(8) . . ?
C87 N30 C88 120.8(9) . . ?
C88 N30 C102 122.6(10) . . ?
C59 N12 C60 124.7(11) . . ?
C59 N12 C76 110.8(12) . . ?
C76 N12 C60 121.5(11) . . ?
C90 N31 C95 111.5(8) . . ?
C90 N31 C89 122.9(8) . . ?
C89 N31 C95 124.5(8) . . ?
C81 N24 C99 112.9(8) . . ?
C81 N24 C82 123.4(9) . . ?
C99 N24 C82 122.6(9) . . ?
C83 N25 C98 112.7(8) . 7_795 ?
C83 N25 C82 122.9(8) . . ?
C82 N25 C98 119.1(8) . 7_795 ?
C86 N29 C101 123.1(8) . . ?
C87 N29 C86 122.2(8) . . ?
C87 N29 C101 113.7(8) . . ?
O14 C37 U2 61.0(5) . . ?
O14 C37 O15 119.9(8) . . ?
O14 C37 C38 121.5(8) . . ?
O15 C37 U2 59.0(5) . . ?
O15 C37 C38 118.6(8) . . ?
C38 C37 U2 175.2(7) . . ?
C79 N37 C80 120.9(8) . . ?
C79 N37 C102 113.0(8) . . ?
C102 N37 C80 125.2(8) . . ?
C52 N6 C53 117.3(10) . . ?
N33 C97 N26 113.9(7) . 7_795 ?
N33 C97 H97 111.3 . . ?
N33 C97 C98 103.5(7) . . ?
N26 C97 H97 111.3 7_795 . ?
N26 C97 C98 105.0(7) 7_795 . ?
C98 C97 H97 111.3 . . ?
C25 C20 C19 118.7(8) . . ?
C25 C20 C21 120.7(8) . . ?
C21 C20 C19 120.4(8) . . ?
C61 N14 C78 112.0(12) . . ?
C61 N14 C70 119.8(11) . . ?
C70 N14 C78 124.4(12) . . ?
C56 N9 C73 123.5(10) . . ?
C57 N9 C56 121.6(9) . . ?
C57 N9 C73 110.7(11) . . ?
C94 N35 C93 121.7(9) . 7_795 ?
C94 N35 C99 113.3(8) . . ?
C99 N35 C93 122.9(9) . 7_795 ?
C94 N36 C100 112.6(8) . . ?
C94 N36 C88 122.3(9) . . ?
C88 N36 C100 122.9(9) . . ?
C61 N13 C60 122.4(11) . . ?
C61 N13 C77 113.3(12) . . ?
C60 N13 C77 122.2(13) . . ?
O10 C1 C2 116.9(9) . . ?
O11 C1 O10 122.5(9) . . ?
O11 C1 C2 120.6(9) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(8) . . ?
C22 C21 H21 120.4 . . ?
N23 C80 N37 114.4(8) . . ?
N23 C80 H80A 108.7 . . ?
N23 C80 H80B 108.7 . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
O33 C94 N35 125.8(10) . . ?
O33 C94 N36 126.9(10) . . ?
N36 C94 N35 107.2(9) . . ?
C17 N2 C16 117.0(12) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.2(10) . . ?
N34 C98 N25 113.8(8) . 7_795 ?
N34 C98 C97 103.9(7) . . ?
N34 C98 H98 112.3 . . ?
N25 C98 C97 101.6(7) 7_795 . ?
N25 C98 H98 112.3 7_795 . ?
C97 C98 H98 112.3 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.2(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.8 . . ?
N6 C52 H52 116.7 . . ?
N6 C52 C51 126.6(11) . . ?
C51 C52 H52 116.7 . . ?
O28 C83 N26 124.6(10) . . ?
O28 C83 N25 126.5(10) . . ?
N25 C83 N26 108.9(8) . . ?
C51 C50 C47 121.1(10) . . ?
C54 C50 C51 118.0(10) . . ?
C54 C50 C47 120.9(9) . . ?
C43 C38 C37 120.3(9) . . ?
C43 C38 C39 120.7(9) . . ?
C39 C38 C37 118.9(9) . . ?
C3 C2 C1 121.4(9) . . ?
C7 C2 C1 119.9(9) . . ?
C7 C2 C3 118.7(9) . . ?
N23 C81 N24 108.5(9) . . ?
O27 C81 N23 126.5(10) . . ?
O27 C81 N24 125.0(10) . . ?
C52 C51 C50 116.6(11) . . ?
C52 C51 H51 121.7 . . ?
C50 C51 H51 121.7 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(9) . . ?
N32 C96 H96 111.7 . . ?
N32 C96 C95 103.4(7) . . ?
N27 C96 N32 115.0(7) . . ?
N27 C96 H96 111.7 . . ?
N27 C96 C95 102.6(7) . . ?
C95 C96 H96 111.7 . . ?
N34 C93 N35 114.6(8) . 7_795 ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
N35 C93 H93A 108.6 7_795 . ?
N35 C93 H93B 108.6 7_795 . ?
H93A C93 H93B 107.6 . . ?
C36 C32 C29 121.3(9) . . ?
C36 C32 C33 117.8(10) . . ?
C33 C32 C29 120.8(10) . . ?
N38 C101 N29 114.6(8) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 103.2(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 103.9(7) . . ?
C102 C101 H101 111.5 . . ?
N5 C45 H45 120.7 . . ?
N5 C45 C46 118.5(11) . . ?
C46 C45 H45 120.7 . . ?
O30 C87 N30 124.6(10) . . ?
O30 C87 N29 128.5(11) . . ?
N29 C87 N30 106.6(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.2(8) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
O31 C90 N32 125.6(9) . . ?
O31 C90 N31 125.4(9) . . ?
N32 C90 N31 108.9(8) . . ?
N33 C92 N34 107.9(9) . . ?
O32 C92 N33 125.7(10) . . ?
O32 C92 N34 126.4(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(9) . . ?
C23 C24 H24 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(9) . . ?
C5 C4 H4 120.2 . . ?
N24 C99 N35 116.1(9) . . ?
N24 C99 H99 111.4 . . ?
N24 C99 C100 102.8(8) . . ?
N35 C99 H99 111.4 . . ?
N35 C99 C100 103.0(8) . . ?
C100 C99 H99 111.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 120.0 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 122.1(10) . . ?
C47 C46 H46 119.0 . . ?
C30 C29 C32 121.8(9) . . ?
C30 C29 C28 117.1(9) . . ?
C28 C29 C32 121.0(9) . . ?
N38 C79 N37 106.9(8) . . ?
O26 C79 N38 126.4(9) . . ?
O26 C79 N37 126.7(10) . . ?
C12 C11 C14 120.7(10) . . ?
C10 C11 C12 117.6(10) . . ?
C10 C11 C14 121.7(10) . . ?
N5 C49 H49 119.3 . . ?
N5 C49 C48 121.3(10) . . ?
C48 C49 H49 119.3 . . ?
N3 C27 H27 119.7 . . ?
N3 C27 C28 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
N3 C31 H31 119.8 . . ?
N3 C31 C30 120.3(9) . . ?
C30 C31 H31 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(10) . . ?
C13 C12 H12 120.0 . . ?
C2 C7 C6 120.6(9) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.5(10) . . ?
C42 C43 H43 120.3 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(10) . . ?
C31 C30 H30 119.2 . . ?
C15 C14 C11 120.6(12) . . ?
C18 C14 C11 121.9(11) . . ?
C18 C14 C15 117.5(12) . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.4(8) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C29 C28 C27 120.1(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N24 C82 N25 114.1(8) . . ?
N24 C82 H82A 108.7 . . ?
N24 C82 H82B 108.7 . . ?
N25 C82 H82A 108.7 . . ?
N25 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
N30 C102 C101 102.2(8) . . ?
N30 C102 H102 111.7 . . ?
N37 C102 N30 114.5(8) . . ?
N37 C102 C101 104.4(8) . . ?
N37 C102 H102 111.7 . . ?
C101 C102 H102 111.7 . . ?
O29 C85 N28 125.0(9) . . ?
O29 C85 N27 126.8(9) . . ?
N27 C85 N28 108.1(8) . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(10) . . ?
C41 C42 H42 119.6 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.9(11) . . ?
C54 C53 H53 119.1 . . ?
C46 C47 C50 120.5(9) . . ?
C46 C47 C48 116.8(10) . . ?
C48 C47 C50 122.6(10) . . ?
N26 C84 H84A 108.9 7_795 . ?
N26 C84 H84B 108.9 7_795 . ?
N27 C84 N26 113.3(7) . 7_795 ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
O18 C55 N7 125.7(13) . . ?
O18 C55 N8 125.5(12) . . ?
N7 C55 N8 108.8(10) . . ?
N11 C59 N12 110.7(12) . . ?
O20 C59 N11 127.3(13) . . ?
O20 C59 N12 122.0(13) . . ?
O25 C63 N16 129.2(14) . . ?
O25 C63 N15 123.9(14) . . ?
N16 C63 N15 106.8(10) . . ?
C42 C41 C44 120.3(10) . . ?
C40 C41 C42 118.6(9) . . ?
C40 C41 C44 121.1(10) . . ?
C50 C54 H54 120.3 . . ?
C53 C54 C50 119.5(11) . . ?
C53 C54 H54 120.3 . . ?
N18 C65 N17 105.9(11) . . ?
O24 C65 N18 127.8(14) . . ?
O24 C65 N17 126.3(14) . . ?
N1 C9 H9 119.7 . . ?
N1 C9 C10 120.6(11) . . ?
C10 C9 H9 119.7 . . ?
N1 C13 C12 120.9(10) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N9 C56 N8 113.2(10) . . ?
H56A C56 H56B 107.8 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
N33 C91 N32 114.0(8) . . ?
N33 C91 H91A 108.7 . . ?
N33 C91 H91B 108.7 . . ?
N32 C91 H91A 108.7 . . ?
N32 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C6 C5 C8 120.1(9) . . ?
C4 C5 C6 119.7(8) . . ?
C4 C5 C8 120.2(9) . . ?
N23 C100 N36 114.3(9) . . ?
N23 C100 C99 103.5(8) . . ?
N23 C100 H100 111.6 . . ?
N36 C100 C99 103.8(8) . . ?
N36 C100 H100 111.6 . . ?
C99 C100 H100 111.6 . . ?
N5 C44 C41 108.2(8) . . ?
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 . . ?
C49 C48 C47 119.6(11) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N20 C73 H73 110.7 . . ?
N20 C73 C74 103.2(10) . . ?
N9 C73 N20 116.0(11) . . ?
N9 C73 H73 110.7 . . ?
N9 C73 C74 105.2(10) . . ?
C74 C73 H73 110.7 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(10) . . ?
C40 C39 H39 120.2 . . ?
O21 C61 N14 126.2(14) . . ?
O21 C61 N13 126.0(14) . . ?
N13 C61 N14 107.8(11) . . ?
O23 C67 N20 126.3(14) . . ?
O23 C67 N19 125.8(14) . . ?
N20 C67 N19 107.9(11) . . ?
N14 C78 H78 111.8 . . ?
N14 C78 C77 102.8(10) . . ?
C77 C78 H78 111.8 . . ?
N15 C78 N14 113.4(11) . . ?
N15 C78 H78 111.8 . . ?
N15 C78 C77 104.7(11) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.5(14) . . ?
C16 C15 H15 121.3 . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.4(14) . . ?
N22 C69 N21 109.7(12) . . ?
C32 C36 H36 121.6 . . ?
C32 C36 C35 116.8(12) . . ?
C35 C36 H36 121.6 . . ?
N10 C57 N9 109.3(10) . . ?
O19 C57 N10 127.4(12) . . ?
O19 C57 N9 123.3(12) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(11) . . ?
C34 C33 H33 120.5 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
N36 C88 N30 112.8(9) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C11 C10 C9 119.7(11) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N11 C75 H75 112.1 . . ?
N11 C75 C76 101.0(10) . . ?
N18 C75 N11 116.4(10) . . ?
N18 C75 H75 112.1 . . ?
N18 C75 C76 102.0(11) . . ?
C76 C75 H75 112.1 . . ?
N4 C35 C36 127.1(13) . . ?
N4 C35 H35 116.4 . . ?
C36 C35 H35 116.4 . . ?
C72 C71 H71 111.9 . . ?
N7 C71 H71 111.9 . . ?
N7 C71 C72 103.0(10) . . ?
N22 C71 H71 111.9 . . ?
N22 C71 C72 104.0(10) . . ?
N22 C71 N7 113.4(10) . . ?
N4 C34 C33 123.7(12) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
N13 C60 N12 114.2(11) . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N17 C76 N12 114.5(12) . . ?
N17 C76 C75 103.4(11) . . ?
N17 C76 H76 111.5 . . ?
N12 C76 C75 103.8(10) . . ?
N12 C76 H76 111.5 . . ?
C75 C76 H76 111.5 . . ?
H62A C62 H62B 107.5 . . ?
N15 C62 H62A 108.5 5_895 . ?
N15 C62 H62B 108.5 5_895 . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
N7 C62 N15 115.1(10) . 5_895 ?
N13 C77 C78 103.4(12) . . ?
N13 C77 H77 112.3 . . ?
N13 C77 N16 113.9(10) . . ?
C78 C77 H77 112.3 . . ?
N16 C77 C78 102.0(10) . . ?
N16 C77 H77 112.3 . . ?
N19 C74 N10 113.7(10) . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 112.0 . . ?
N10 C74 C73 103.2(10) . . ?
N10 C74 H74 112.0 . . ?
C73 C74 H74 112.0 . . ?
C41 C40 C39 120.8(11) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
N19 C66 H66A 108.8 . . ?
N19 C66 H66B 108.8 . . ?
N18 C66 N19 113.7(10) . . ?
N18 C66 H66A 108.8 . . ?
N18 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C71 C72 H72 111.3 . . ?
N8 C72 C71 104.0(10) . . ?
N8 C72 H72 111.3 . . ?
N21 C72 C71 104.0(11) . . ?
N21 C72 H72 111.3 . . ?
N21 C72 N8 114.4(10) . . ?
N14 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
N22 C70 N14 113.7(10) 5_895 . ?
N22 C70 H70A 108.8 5_895 . ?
N22 C70 H70B 108.8 5_895 . ?
N2 C17 H17 118.6 . . ?
N2 C17 C18 122.8(15) . . ?
C18 C17 H17 118.6 . . ?
C14 C18 C17 119.5(14) . . ?
C14 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N10 C58 N11 113.3(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
N2 C16 C15 125.5(14) . . ?
N2 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N16 C64 N17 112.7(11) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
N28 C95 N31 114.0(8) . . ?
N28 C95 C96 104.3(7) . . ?
N28 C95 H95 111.3 . . ?
N31 C95 C96 104.3(8) . . ?
N31 C95 H95 111.3 . . ?
C96 C95 H95 111.3 . . ?
N38 C89 N31 112.9(8) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C63 N16 C77 113.5(11) . . ?
C63 N16 C64 117.9(11) . . ?
C77 N16 C64 120.2(12) . . ?
C63 N15 C78 111.5(12) . . ?
C63 N15 C62 123.2(11) . 5_895 ?
C78 N15 C62 122.6(11) . 5_895 ?
C55 N7 C71 112.3(11) . . ?
C55 N7 C62 123.0(10) . . ?
C62 N7 C71 124.5(11) . . ?
C69 N22 C71 110.4(12) . . ?
C69 N22 C70 120.6(11) . 5_895 ?
C70 N22 C71 122.9(11) 5_895 . ?
C55 N8 C56 123.6(9) . . ?
C55 N8 C72 110.7(11) . . ?
C56 N8 C72 122.3(10) . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.8(12) . . ?
C68 N21 C72 123.8(13) . . ?
N20 C68 N21 116.7(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 C26 119.8(9) . . ?
C22 C23 C26 119.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.9(13) . . . . ?
U1 O12 C19 C20 148.6(7) . . . . ?
U1 O10 C1 O11 4.7(16) . . . . ?
U1 O10 C1 C2 -178.0(6) . . . . ?
U2 O14 C37 O15 -2.8(9) . . . . ?
U2 O14 C37 C38 175.2(7) . . . . ?
U2 O13 C19 O12 -31.8(11) . . . . ?
U2 O13 C19 C20 145.8(7) . . . . ?
U2 O15 C37 O14 2.8(9) . . . . ?
U2 O15 C37 C38 -175.2(7) . . . . ?
U3 O18 C55 N7 -90.3(14) . . . . ?
U3 O18 C55 N8 88.5(13) . . . . ?
O22 C69 N22 C71 -177.3(11) . . . . ?
O22 C69 N22 C70 -23.9(19) . . . 5_895 ?
O22 C69 N21 C72 -174.7(10) . . . . ?
O22 C69 N21 C68 9.1(19) . . . . ?
O14 C37 C38 C43 -1.4(14) . . . . ?
O14 C37 C38 C39 179.9(10) . . . . ?
O12 C19 C20 C25 -29.0(12) . . . . ?
O12 C19 C20 C21 156.2(8) . . . . ?
O10 C1 C2 C3 -174.4(9) . . . . ?
O10 C1 C2 C7 4.0(14) . . . . ?
O13 C19 C20 C25 153.6(8) . . . . ?
O13 C19 C20 C21 -21.2(12) . . . . ?
O15 C37 C38 C43 176.6(10) . . . . ?
O15 C37 C38 C39 -2.2(14) . . . . ?
O18 C55 N7 C71 178.4(10) . . . . ?
O18 C55 N7 C62 2.8(18) . . . . ?
O18 C55 N8 C56 -12.1(17) . . . . ?
O18 C55 N8 C72 -171.6(10) . . . . ?
O11 C1 C2 C3 2.9(16) . . . . ?
O11 C1 C2 C7 -178.7(10) . . . . ?
N33 C97 C98 N34 -1.3(9) . . . . ?
N33 C97 C98 N25 117.0(7) . . . 7_795 ?
C19 C20 C21 C22 175.0(8) . . . . ?
C25 C20 C21 C22 0.3(14) . . . . ?
C25 C24 C23 C22 1.2(15) . . . . ?
C25 C24 C23 C26 177.0(9) . . . . ?
N26 C97 C98 N34 -121.0(8) 7_795 . . . ?
N26 C97 C98 N25 -2.7(9) 7_795 . . 7_795 ?
N3 C27 C28 C29 1.8(17) . . . . ?
N3 C31 C30 C29 1.6(18) . . . . ?
N3 C26 C23 C24 105.5(11) . . . . ?
N3 C26 C23 C22 -78.6(12) . . . . ?
N38 C101 C102 N30 -117.0(8) . . . . ?
N38 C101 C102 N37 2.5(9) . . . . ?
N32 C96 C95 N28 -116.7(8) . . . . ?
N32 C96 C95 N31 3.1(9) . . . . ?
N1 C8 C5 C6 80.7(12) . . . . ?
N1 C8 C5 C4 -102.1(12) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N5 C45 C46 C47 -1.7(17) . . . . ?
N5 C49 C48 C47 -1.5(17) . . . . ?
N20 C73 C74 N19 -2.8(11) . . . . ?
N20 C73 C74 N10 -121.4(10) . . . . ?
N27 C96 C95 N28 3.2(9) . . . . ?
N27 C96 C95 N31 123.0(8) . . . . ?
N11 C75 C76 N17 118.7(10) . . . . ?
N11 C75 C76 N12 -1.2(12) . . . . ?
N18 C75 C76 N17 -1.6(12) . . . . ?
N18 C75 C76 N12 -121.5(10) . . . . ?
N17 C64 N16 C63 133.5(12) . . . . ?
N17 C64 N16 C77 -80.4(15) . . . . ?
N24 C99 C100 N23 0.6(10) . . . . ?
N24 C99 C100 N36 120.3(9) . . . . ?
N29 C101 C102 N30 2.8(10) . . . . ?
N29 C101 C102 N37 122.4(8) . . . . ?
C37 C38 C43 C42 179.7(10) . . . . ?
C37 C38 C39 C40 177.8(11) . . . . ?
N6 C52 C51 C50 -3.3(18) . . . . ?
N6 C53 C54 C50 0.4(19) . . . . ?
C97 N33 C92 N34 -5.0(12) . . . . ?
C97 N33 C92 O32 175.0(11) . . . . ?
C97 N33 C91 N32 78.9(11) . . . . ?
C97 N26 C83 O28 175.6(9) 7_795 . . . ?
C97 N26 C83 N25 -6.5(10) 7_795 . . . ?
C20 C25 C24 C23 -2.7(15) . . . . ?
C20 C21 C22 C23 -1.8(14) . . . . ?
N14 C78 C77 N13 7.7(11) . . . . ?
N14 C78 C77 N16 -110.7(10) . . . . ?
N14 C78 N15 C63 109.8(13) . . . . ?
N14 C78 N15 C62 -88.6(15) . . . 5_895 ?
N9 C56 N8 C55 122.5(11) . . . . ?
N9 C56 N8 C72 -80.3(13) . . . . ?
N9 C73 C74 N19 119.2(10) . . . . ?
N9 C73 C74 N10 0.6(12) . . . . ?
N35 C99 C100 N23 -120.4(9) . . . . ?
N35 C99 C100 N36 -0.8(10) . . . . ?
N13 C77 N16 C63 -123.4(13) . . . . ?
N13 C77 N16 C64 89.2(15) . . . . ?
C1 C2 C7 C6 -178.0(9) . . . . ?
C21 C22 C23 C24 1.1(14) . . . . ?
C21 C22 C23 C26 -174.8(8) . . . . ?
C80 N23 C81 N24 164.3(9) . . . . ?
C80 N23 C81 O27 -16.1(16) . . . . ?
C80 N23 C100 N36 84.8(12) . . . . ?
C80 N23 C100 C99 -163.0(9) . . . . ?
C80 N37 C79 N38 -172.8(8) . . . . ?
C80 N37 C79 O26 5.9(15) . . . . ?
C80 N37 C102 N30 -79.7(12) . . . . ?
C80 N37 C102 C101 169.4(9) . . . . ?
C94 N35 C99 N24 -112.8(10) . . . . ?
C94 N35 C99 C100 -1.4(12) . . . . ?
C94 N36 C100 N23 114.6(10) . . . . ?
C94 N36 C100 C99 2.7(12) . . . . ?
C94 N36 C88 N30 -115.6(12) . . . . ?
O25 C63 N16 C77 -171.4(14) . . . . ?
O25 C63 N16 C64 -23(2) . . . . ?
O25 C63 N15 C78 177.3(13) . . . . ?
O25 C63 N15 C62 16(2) . . . 5_895 ?
N2 C17 C18 C14 -4(2) . . . . ?
C3 C2 C7 C6 0.4(15) . . . . ?
C3 C4 C5 C6 1.1(15) . . . . ?
C3 C4 C5 C8 -176.1(9) . . . . ?
C98 N34 C93 N35 -81.0(12) . . . 7_795 ?
C98 N34 C92 N33 4.1(12) . . . . ?
C98 N34 C92 O32 -175.9(11) . . . . ?
C98 N25 C83 N26 8.5(11) 7_795 . . . ?
C98 N25 C83 O28 -173.6(9) 7_795 . . . ?
C98 N25 C82 N24 -88.2(11) 7_795 . . . ?
C86 N28 C85 O29 -9.3(15) . . . . ?
C86 N28 C85 N27 167.5(8) . . . . ?
C86 N28 C95 N31 80.2(11) . . . . ?
C86 N28 C95 C96 -166.8(8) . . . . ?
C86 N29 C101 N38 -81.6(11) . . . . ?
C86 N29 C101 C102 166.6(8) . . . . ?
C86 N29 C87 N30 -168.6(8) . . . . ?
C86 N29 C87 O30 5.2(15) . . . . ?
C52 N6 C53 C54 -2.3(18) . . . . ?
C83 N25 C82 N24 119.3(10) . . . . ?
C50 C47 C48 C49 -177.2(10) . . . . ?
C38 C43 C42 C41 2.1(19) . . . . ?
C38 C39 C40 C41 3(2) . . . . ?
C2 C3 C4 C5 -1.9(16) . . . . ?
C81 N23 C80 N37 117.5(11) . . . . ?
C81 N23 C100 N36 -114.6(9) . . . . ?
C81 N23 C100 C99 -2.5(11) . . . . ?
C81 N24 C99 N35 113.0(10) . . . . ?
C81 N24 C99 C100 1.4(11) . . . . ?
C81 N24 C82 N25 -111.1(11) . . . . ?
C51 C50 C47 C46 -42.7(15) . . . . ?
C51 C50 C47 C48 136.6(11) . . . . ?
C51 C50 C54 C53 0.3(17) . . . . ?
C96 N32 C90 O31 -174.3(9) . . . . ?
C96 N32 C90 N31 3.8(11) . . . . ?
C96 N32 C91 N33 -84.7(10) . . . . ?
C96 N27 C85 O29 174.2(9) . . . . ?
C96 N27 C85 N28 -2.6(11) . . . . ?
C96 N27 C84 N26 77.2(11) . . . 7_795 ?
C93 N34 C98 N25 82.4(11) . . . 7_795 ?
C93 N34 C98 C97 -168.0(8) . . . . ?
C93 N34 C92 N33 170.5(9) . . . . ?
C93 N34 C92 O32 -9.5(18) . . . . ?
C93 N35 C94 O33 -11.5(18) 7_795 . . . ?
C93 N35 C94 N36 166.8(9) 7_795 . . . ?
C93 N35 C99 N24 83.7(12) 7_795 . . . ?
C93 N35 C99 C100 -164.9(9) 7_795 . . . ?
C32 C29 C30 C31 172.9(10) . . . . ?
C32 C29 C28 C27 -174.6(10) . . . . ?
C32 C36 C35 N4 -1(2) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C101 N38 C79 O26 -173.8(9) . . . . ?
C101 N38 C79 N37 4.9(10) . . . . ?
C101 N38 C89 N31 -87.4(11) . . . . ?
C101 N29 C86 N28 82.1(11) . . . . ?
C101 N29 C87 N30 -0.1(11) . . . . ?
C101 N29 C87 O30 173.8(10) . . . . ?
C45 N5 C49 C48 -1.0(16) . . . . ?
C45 N5 C44 C41 92.1(12) . . . . ?
C45 C46 C47 C50 178.7(10) . . . . ?
C45 C46 C47 C48 -0.7(16) . . . . ?
C87 N30 C102 N37 -115.4(9) . . . . ?
C87 N30 C102 C101 -3.2(11) . . . . ?
C87 N30 C88 N36 115.3(11) . . . . ?
C87 N29 C86 N28 -110.4(10) . . . . ?
C87 N29 C101 N38 110.0(9) . . . . ?
C87 N29 C101 C102 -1.9(11) . . . . ?
C8 N1 C9 C10 174.6(12) . . . . ?
C8 N1 C13 C12 -174.5(9) . . . . ?
C90 N32 C96 N27 -115.4(9) . . . . ?
C90 N32 C96 C95 -4.3(10) . . . . ?
C90 N32 C91 N33 120.0(9) . . . . ?
C90 N31 C95 N28 112.0(9) . . . . ?
C90 N31 C95 C96 -1.1(10) . . . . ?
C90 N31 C89 N38 -107.1(10) . . . . ?
C92 N33 C97 N26 117.3(9) . . . 7_795 ?
C92 N33 C97 C98 3.9(10) . . . . ?
C92 N33 C91 N32 -125.1(10) . . . . ?
C92 N34 C98 N25 -111.2(10) . . . 7_795 ?
C92 N34 C98 C97 -1.6(11) . . . . ?
C92 N34 C93 N35 114.1(11) . . . 7_795 ?
C24 C25 C20 C19 -172.9(8) . . . . ?
C24 C25 C20 C21 1.9(14) . . . . ?
C4 C3 C2 C1 179.5(10) . . . . ?
C4 C3 C2 C7 1.1(16) . . . . ?
C99 N24 C81 N23 -3.0(12) . . . . ?
C99 N24 C81 O27 177.4(10) . . . . ?
C99 N24 C82 N25 82.1(13) . . . . ?
C99 N35 C94 O33 -175.2(11) . . . . ?
C99 N35 C94 N36 3.0(12) . . . . ?
C46 C47 C48 C49 2.3(16) . . . . ?
C29 C32 C36 C35 -175.1(11) . . . . ?
C29 C32 C33 C34 176.1(11) . . . . ?
C79 N38 C101 N29 -116.9(9) . . . . ?
C79 N38 C101 C102 -4.6(10) . . . . ?
C79 N38 C89 N31 116.0(10) . . . . ?
C79 N37 C80 N23 -111.8(10) . . . . ?
C79 N37 C102 N30 111.1(9) . . . . ?
C79 N37 C102 C101 0.3(10) . . . . ?
C11 C12 C13 N1 1.1(17) . . . . ?
C11 C14 C15 C16 174.9(11) . . . . ?
C11 C14 C18 C17 -174.2(12) . . . . ?
C49 N5 C45 C46 2.5(16) . . . . ?
C49 N5 C44 C41 -83.0(12) . . . . ?
C27 N3 C31 C30 2.8(16) . . . . ?
C27 N3 C26 C23 131.4(10) . . . . ?
C31 N3 C27 C28 -4.5(16) . . . . ?
C31 N3 C26 C23 -53.4(13) . . . . ?
C12 C11 C14 C15 -160.0(11) . . . . ?
C12 C11 C14 C18 18.5(17) . . . . ?
C12 C11 C10 C9 4.3(19) . . . . ?
C7 C6 C5 C8 177.6(9) . . . . ?
C7 C6 C5 C4 0.4(15) . . . . ?
C43 C38 C39 C40 -0.9(18) . . . . ?
C43 C42 C41 C44 -177.3(11) . . . . ?
C43 C42 C41 C40 0.1(18) . . . . ?
C30 C29 C28 C27 2.5(16) . . . . ?
C14 C11 C12 C13 173.7(10) . . . . ?
C14 C11 C10 C9 -173.7(12) . . . . ?
C14 C15 C16 N2 2(2) . . . . ?
C26 N3 C27 C28 170.8(10) . . . . ?
C26 N3 C31 C30 -172.4(10) . . . . ?
C28 C29 C30 C31 -4.2(17) . . . . ?
C82 N24 C81 N23 -170.9(9) . . . . ?
C82 N24 C81 O27 9.5(16) . . . . ?
C82 N24 C99 N35 -79.0(12) . . . . ?
C82 N24 C99 C100 169.4(9) . . . . ?
C82 N25 C83 N26 162.5(8) . . . . ?
C82 N25 C83 O28 -19.6(15) . . . . ?
C102 N30 C87 O30 -172.0(9) . . . . ?
C102 N30 C87 N29 2.2(11) . . . . ?
C102 N30 C88 N36 -86.1(13) . . . . ?
C102 N37 C80 N23 79.9(13) . . . . ?
C102 N37 C79 N38 -3.1(11) . . . . ?
C102 N37 C79 O26 175.6(10) . . . . ?
C85 N28 C86 N29 115.5(10) . . . . ?
C85 N28 C95 N31 -118.1(9) . . . . ?
C85 N28 C95 C96 -5.0(10) . . . . ?
C85 N27 C96 N32 111.0(9) . . . . ?
C85 N27 C96 C95 -0.5(10) . . . . ?
C85 N27 C84 N26 -114.6(10) . . . 7_795 ?
C42 C41 C44 N5 102.5(12) . . . . ?
C42 C41 C40 C39 -2.6(19) . . . . ?
C53 N6 C52 C51 3.9(18) . . . . ?
C47 C50 C51 C52 178.3(10) . . . . ?
C47 C50 C54 C53 -177.0(11) . . . . ?
C84 N26 C83 O28 23.1(14) 7_795 . . . ?
C84 N26 C83 N25 -159.0(8) 7_795 . . . ?
C84 N27 C96 N32 -79.9(11) . . . . ?
C84 N27 C96 C95 168.6(8) . . . . ?
C84 N27 C85 O29 5.0(15) . . . . ?
C84 N27 C85 N28 -171.9(8) . . . . ?
C59 N11 C75 N18 113.0(13) . . . . ?
C59 N11 C75 C76 3.6(13) . . . . ?
C59 N11 C58 N10 -110.2(13) . . . . ?
C59 N12 C60 N13 121.9(14) . . . . ?
C59 N12 C76 N17 -113.4(13) . . . . ?
C59 N12 C76 C75 -1.4(13) . . . . ?
C54 C50 C51 C52 1.0(16) . . . . ?
C54 C50 C47 C46 134.4(12) . . . . ?
C54 C50 C47 C48 -46.2(15) . . . . ?
C65 N18 C75 N11 -112.3(14) . . . . ?
C65 N18 C75 C76 -3.4(13) . . . . ?
C65 N18 C66 N19 110.9(14) . . . . ?
C65 N17 C76 N12 118.3(13) . . . . ?
C65 N17 C76 C75 6.1(13) . . . . ?
C65 N17 C64 N16 -126.2(13) . . . . ?
C9 N1 C8 C5 129.0(11) . . . . ?
C9 N1 C13 C12 2.3(17) . . . . ?
C13 N1 C8 C5 -54.1(13) . . . . ?
C13 N1 C9 C10 -2.3(19) . . . . ?
C56 N9 C73 N20 -86.0(15) . . . . ?
C56 N9 C73 C74 160.8(11) . . . . ?
C56 N9 C57 N10 -164.6(11) . . . . ?
C56 N9 C57 O19 15.0(18) . . . . ?
C91 N33 C97 N26 -84.5(10) . . . 7_795 ?
C91 N33 C97 C98 162.1(8) . . . . ?
C91 N33 C92 N34 -163.0(9) . . . . ?
C91 N33 C92 O32 17.1(17) . . . . ?
C91 N32 C96 N27 87.2(10) . . . . ?
C91 N32 C96 C95 -161.8(8) . . . . ?
C91 N32 C90 O31 -16.6(15) . . . . ?
C91 N32 C90 N31 161.5(8) . . . . ?
C5 C6 C7 C2 -1.1(15) . . . . ?
C100 N23 C80 N37 -83.7(13) . . . . ?
C100 N23 C81 N24 3.4(12) . . . . ?
C100 N23 C81 O27 -177.0(10) . . . . ?
C100 N36 C94 O33 174.7(12) . . . . ?
C100 N36 C94 N35 -3.6(12) . . . . ?
C100 N36 C88 N30 82.4(14) . . . . ?
C44 N5 C45 C46 -172.5(9) . . . . ?
C44 N5 C49 C48 173.9(10) . . . . ?
C44 C41 C40 C39 174.8(11) . . . . ?
C73 N20 C67 O23 -176.1(11) . . . . ?
C73 N20 C67 N19 4.0(14) . . . . ?
C73 N20 C68 N21 -78.1(17) . . . . ?
C73 N9 C56 N8 89.4(14) . . . . ?
C73 N9 C57 N10 -7.2(14) . . . . ?
C73 N9 C57 O19 172.5(11) . . . . ?
C39 C38 C43 C42 -1.6(18) . . . . ?
C61 N14 C78 C77 -8.9(12) . . . . ?
C61 N14 C78 N15 -121.4(12) . . . . ?
C61 N14 C70 N22 126.8(12) . . . 5_895 ?
C61 N13 C60 N12 -115.1(13) . . . . ?
C61 N13 C77 C78 -4.7(13) . . . . ?
C61 N13 C77 N16 105.1(14) . . . . ?
C67 N20 C73 N9 -115.0(13) . . . . ?
C67 N20 C73 C74 -0.6(13) . . . . ?
C67 N20 C68 N21 112.9(15) . . . . ?
C67 N19 C74 N10 116.5(12) . . . . ?
C67 N19 C74 C73 5.5(13) . . . . ?
C67 N19 C66 N18 -110.1(14) . . . . ?
C78 N14 C61 O21 -172.9(11) . . . . ?
C78 N14 C61 N13 6.4(13) . . . . ?
C78 N14 C70 N22 -76.8(15) . . . 5_895 ?
C78 C77 N16 C63 -12.7(13) . . . . ?
C78 C77 N16 C64 -160.2(10) . . . . ?
C15 C14 C18 C17 4.3(19) . . . . ?
C69 N21 C68 N20 -96.7(16) . . . . ?
C36 C32 C29 C30 23.2(16) . . . . ?
C36 C32 C29 C28 -159.8(12) . . . . ?
C36 C32 C33 C34 0.3(18) . . . . ?
C57 N10 C74 N19 -115.9(12) . . . . ?
C57 N10 C74 C73 -4.9(13) . . . . ?
C57 N10 C58 N11 109.9(13) . . . . ?
C57 N9 C56 N8 -116.1(12) . . . . ?
C57 N9 C73 N20 117.1(12) . . . . ?
C57 N9 C73 C74 3.8(13) . . . . ?
C33 C32 C29 C30 -152.4(11) . . . . ?
C33 C32 C29 C28 24.6(16) . . . . ?
C33 C32 C36 C35 0.6(18) . . . . ?
C88 N30 C87 O30 -11.5(15) . . . . ?
C88 N30 C87 N29 162.6(9) . . . . ?
C88 N30 C102 N37 84.6(11) . . . . ?
C88 N30 C102 C101 -163.2(9) . . . . ?
C88 N36 C94 O33 11.0(19) . . . . ?
C88 N36 C94 N35 -167.2(10) . . . . ?
C88 N36 C100 N23 -81.8(12) . . . . ?
C88 N36 C100 C99 166.2(9) . . . . ?
C10 C11 C12 C13 -4.4(17) . . . . ?
C10 C11 C14 C15 18.0(17) . . . . ?
C10 C11 C14 C18 -163.6(13) . . . . ?
C75 N11 C59 N12 -4.8(14) . . . . ?
C75 N11 C59 O20 175.5(11) . . . . ?
C75 N11 C58 N10 80.0(14) . . . . ?
C75 N18 C65 N17 7.2(14) . . . . ?
C75 N18 C65 O24 -174.5(13) . . . . ?
C75 N18 C66 N19 -89.4(15) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C71 C72 N8 C55 -10.9(12) . . . . ?
C71 C72 N8 C56 -170.6(10) . . . . ?
C71 C72 N21 C69 -12.5(12) . . . . ?
C71 C72 N21 C68 163.8(11) . . . . ?
C34 N4 C35 C36 0(2) . . . . ?
C60 N12 C59 N11 164.6(12) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C76 N17 85.2(15) . . . . ?
C60 N12 C76 C75 -162.9(12) . . . . ?
C60 N13 C61 O21 15.0(19) . . . . ?
C60 N13 C61 N14 -164.4(11) . . . . ?
C60 N13 C77 C78 159.0(10) . . . . ?
C60 N13 C77 N16 -91.2(15) . . . . ?
C76 N17 C65 N18 -8.2(14) . . . . ?
C76 N17 C65 O24 173.4(12) . . . . ?
C76 N17 C64 N16 81.1(17) . . . . ?
C76 N12 C59 N11 3.9(14) . . . . ?
C76 N12 C59 O20 -176.5(11) . . . . ?
C76 N12 C60 N13 -79.3(17) . . . . ?
C77 N13 C61 O21 178.6(11) . . . . ?
C77 N13 C61 N14 -0.7(13) . . . . ?
C77 N13 C60 N12 82.7(15) . . . . ?
C77 C78 N15 C63 -1.5(13) . . . . ?
C77 C78 N15 C62 160.2(12) . . . 5_895 ?
C74 N19 C67 O23 174.1(11) . . . . ?
C74 N19 C67 N20 -6.1(14) . . . . ?
C74 N19 C66 N18 79.7(17) . . . . ?
C74 N10 C57 O19 -172.0(12) . . . . ?
C74 N10 C57 N9 7.6(14) . . . . ?
C74 N10 C58 N11 -93.3(14) . . . . ?
C40 C41 C44 N5 -74.8(14) . . . . ?
C66 N19 C67 O23 2.7(19) . . . . ?
C66 N19 C67 N20 -177.4(11) . . . . ?
C66 N19 C74 N10 -72.5(16) . . . . ?
C66 N19 C74 C73 176.5(11) . . . . ?
C66 N18 C65 N17 168.0(11) . . . . ?
C66 N18 C65 O24 -14(2) . . . . ?
C66 N18 C75 N11 86.9(15) . . . . ?
C66 N18 C75 C76 -164.3(11) . . . . ?
C72 C71 N7 C55 -6.0(13) . . . . ?
C72 C71 N7 C62 169.4(11) . . . . ?
C72 C71 N22 C69 -6.7(12) . . . . ?
C72 C71 N22 C70 -159.4(11) . . . 5_895 ?
C72 N21 C68 N20 87.6(15) . . . . ?
C70 N14 C61 O21 -13.8(18) . . . . ?
C70 N14 C61 N13 165.6(11) . . . . ?
C70 N14 C78 C77 -166.9(11) . . . . ?
C70 N14 C78 N15 80.6(15) . . . . ?
C17 N2 C16 C15 -1(2) . . . . ?
C18 C14 C15 C16 -3.6(18) . . . . ?
C58 N10 C57 O19 -12.6(19) . . . . ?
C58 N10 C57 N9 167.0(11) . . . . ?
C58 N10 C74 N19 85.0(15) . . . . ?
C58 N10 C74 C73 -164.0(11) . . . . ?
C58 N11 C59 N12 -175.3(10) . . . . ?
C58 N11 C59 O20 5(2) . . . . ?
C58 N11 C75 N18 -76.1(15) . . . . ?
C58 N11 C75 C76 174.5(10) . . . . ?
C16 N2 C17 C18 2(2) . . . . ?
C64 N17 C65 N18 -163.5(11) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C76 N12 -87.5(15) . . . . ?
C64 N17 C76 C75 160.3(12) . . . . ?
C95 N28 C86 N29 -84.3(11) . . . . ?
C95 N28 C85 O29 -172.0(9) . . . . ?
C95 N28 C85 N27 4.9(11) . . . . ?
C95 N31 C90 O31 176.5(9) . . . . ?
C95 N31 C90 N32 -1.6(11) . . . . ?
C95 N31 C89 N38 85.4(11) . . . . ?
C89 N38 C101 N29 84.5(10) . . . . ?
C89 N38 C101 C102 -163.3(8) . . . . ?
C89 N38 C79 O26 -15.2(15) . . . . ?
C89 N38 C79 N37 163.5(8) . . . . ?
C89 N31 C90 O31 7.6(15) . . . . ?
C89 N31 C90 N32 -170.5(8) . . . . ?
C89 N31 C95 N28 -79.3(11) . . . . ?
C89 N31 C95 C96 167.6(8) . . . . ?
N16 C63 N15 C78 -6.2(14) . . . . ?
N16 C63 N15 C62 -167.8(11) . . . 5_895 ?
N15 C63 N16 C77 12.3(15) . . . . ?
N15 C63 N16 C64 160.6(11) . . . . ?
N15 C78 C77 N13 126.5(10) . . . . ?
N15 C78 C77 N16 8.0(12) . . . . ?
N15 C62 N7 C55 -109.8(13) 5_895 . . . ?
N15 C62 N7 C71 75.3(16) 5_895 . . . ?
N7 C55 N8 C56 166.8(10) . . . . ?
N7 C55 N8 C72 7.4(13) . . . . ?
N7 C71 C72 N8 9.6(12) . . . . ?
N7 C71 C72 N21 129.7(9) . . . . ?
N7 C71 N22 C69 -117.8(12) . . . . ?
N7 C71 N22 C70 89.5(14) . . . 5_895 ?
N22 C69 N21 C72 8.8(13) . . . . ?
N22 C69 N21 C68 -167.4(11) . . . . ?
N22 C71 C72 N8 -108.9(9) . . . . ?
N22 C71 C72 N21 11.2(11) . . . . ?
N22 C71 N7 C55 105.8(13) . . . . ?
N22 C71 N7 C62 -78.8(15) . . . . ?
N8 C55 N7 C71 -0.6(13) . . . . ?
N8 C55 N7 C62 -176.1(10) . . . . ?
N8 C72 N21 C69 100.3(14) . . . . ?
N8 C72 N21 C68 -83.4(16) . . . . ?
N21 C69 N22 C71 -1.0(13) . . . . ?
N21 C69 N22 C70 152.5(11) . . . 5_895 ?
N21 C72 N8 C55 -123.7(13) . . . . ?
N21 C72 N8 C56 76.6(16) . . . . ?
C68 N20 C73 N9 74.9(16) . . . . ?
C68 N20 C73 C74 -170.7(12) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 174.0(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.552 0.250 1085.7 211.8 ?
2 0.000 -0.424 0.750 1085.7 211.2 ?
3 0.192 0.330 0.191 58.4 27.6 ?
4 0.192 0.670 0.691 58.4 31.2 ?
5 0.308 0.170 0.809 58.4 29.4 ?
6 0.308 0.830 0.309 58.4 25.8 ?
7 0.500 0.219 0.750 1085.7 211.2 ?
8 0.500 0.170 0.250 1085.7 211.8 ?
9 0.692 0.170 0.691 58.4 31.2 ?
10 0.692 0.830 0.191 58.4 27.6 ?
11 0.808 0.330 0.309 58.4 25.8 ?
12 0.808 0.670 0.809 58.4 29.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_270K_B2 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_270K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_270K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 1.86Ang From O7 -2.63 eA-3
RESPONSE: The residual electron density 1.86 angstrom from O7 is low and is 
not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_270K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.70 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_270K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218698'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.321(3)
_cell_length_b                   17.1678(12)
_cell_length_c                   36.282(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.859(2)
_cell_angle_gamma                90
_cell_volume                     25079(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7635.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            128983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      270.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19065
_reflns_number_total             28415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.588
_refine_diff_density_min         -2.449
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28415
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+519.6908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1734
_refine_special_details          ?
_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
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C96(H96), C98(H98), C99(H99), C101(H101), C100(H100),
 C102(H102), C71(H71), C77(H77), C78(H78), C73(H73), C72(H72), C75(H75),
 C74(H74), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C80(H80A,H80B), C8(H8A,H8B), C93(H93A,H93B),
 C91(H91A,H91B), C84(H84A,H84B), C82(H82A,H82B), C88(H88A,H88B), C44(H44A,H44B),
  C56(H56A,H56B), C26(H26A,H26B), C60(H60A,H60B), C62(H62A,H62B), C58(H58A,
 H58B), C66(H66A,H66B), C70(H70A,H70B), C64(H64A,H64B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C51(H51), C25(H25), C27(H27), C6(H6), C45(H45), C3(H3),
 C28(H28), C52(H52), C4(H4), C46(H46), C43(H43), C49(H49), C24(H24), C31(H31),
 C7(H7), C12(H12), C42(H42), C53(H53), C30(H30), C54(H54), C13(H13), C10(H10),
 C9(H9), C33(H33), C48(H48), C36(H36), C39(H39), C40(H40), C34(H34), C15(H15),
 C17(H17), C18(H18), C35(H35), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66973(2) -0.36039(2) 0.65726(2) 0.02604(8) Uani 1 1 d . . . . .
U2 U 0.65679(2) -0.56556(2) 0.70907(2) 0.02702(9) Uani 1 1 d . . . . .
U3 U 0.59152(2) -0.41711(2) 0.63980(2) 0.04260(11) Uani 1 1 d . . . . .
O8 O 0.61279(15) -0.3332(4) 0.6139(2) 0.0389(16) Uani 1 1 d . . . . .
O13 O 0.70637(16) -0.5609(4) 0.7169(2) 0.0386(15) Uani 1 1 d . . . . .
O14 O 0.68732(16) -0.6827(3) 0.7591(2) 0.0366(15) Uani 1 1 d . . . . .
O7 O 0.64375(14) -0.4553(3) 0.6683(2) 0.0351(15) Uani 1 1 d . . . . .
O12 O 0.71769(15) -0.4377(4) 0.7172(2) 0.0363(15) Uani 1 1 d . . . . .
O1 O 0.66687(17) -0.4142(4) 0.6132(2) 0.0387(15) Uani 1 1 d . . . . .
O15 O 0.64056(17) -0.6506(4) 0.7479(2) 0.0434(17) Uani 1 1 d . . . . .
O9 O 0.60387(17) -0.5308(4) 0.6833(3) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.63925(17) -0.6277(4) 0.6606(2) 0.0415(16) Uani 1 1 d . . . . .
O2 O 0.67529(17) -0.3036(4) 0.7023(2) 0.0356(15) Uani 1 1 d . . . . .
O10 O 0.65887(16) -0.2447(4) 0.6127(2) 0.0378(15) Uani 1 1 d . . . . .
O4 O 0.67675(18) -0.5091(4) 0.7597(2) 0.0419(16) Uani 1 1 d . . . . .
O18 O 0.54887(17) -0.3128(4) 0.5966(3) 0.056(2) Uani 1 1 d . . . . .
O16 O 0.72246(17) -0.3033(5) 0.6802(3) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.731738 -0.333417 0.672014 0.080 Uiso 1 1 d R U . . .
H16B H 0.736323 -0.302398 0.709829 0.080 Uiso 1 1 d R U . . .
O29 O 0.80084(16) 0.3478(4) 0.3960(2) 0.0409(16) Uani 1 1 d . . . . .
O5 O 0.5723(2) -0.4725(4) 0.5882(3) 0.067(3) Uani 1 1 d . . . . .
C19 C 0.72803(18) -0.5068(4) 0.7280(2) 0.0161(14) Uani 1 1 d . U . . .
O6 O 0.60648(19) -0.3598(5) 0.6895(3) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.6144(2) -0.2767(4) 0.5434(3) 0.064(2) Uani 1 1 d . . . . .
N26 N 0.70683(19) 0.3791(4) 0.3261(3) 0.0339(17) Uani 1 1 d . . . . .
N3 N 0.88632(19) -0.5893(5) 0.8660(3) 0.0362(18) Uani 1 1 d . . . . .
N38 N 0.80015(19) 0.0359(5) 0.4152(3) 0.0345(17) Uani 1 1 d . . . . .
O26 O 0.77555(19) -0.0458(4) 0.4378(3) 0.0485(18) Uani 1 1 d . . . . .
O31 O 0.70940(19) 0.0705(4) 0.3413(3) 0.0466(18) Uani 1 1 d . . . . .
N28 N 0.79293(19) 0.2188(4) 0.3733(3) 0.0338(17) Uani 1 1 d . . . . .
O27 O 0.8010(2) -0.0633(5) 0.5578(3) 0.057(2) Uani 1 1 d . . . . .
N35 N 0.8826(2) 0.1064(5) 0.6485(3) 0.041(2) Uani 1 1 d . . . . .
O19 O 0.5814(2) -0.1476(5) 0.6868(3) 0.060(2) Uani 1 1 d . . . . .
O17 O 0.5421(2) -0.4480(5) 0.6391(4) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.529692 -0.407951 0.630324 0.124 Uiso 1 1 d R U . . .
H17B H 0.530042 -0.482111 0.618444 0.124 Uiso 1 1 d R U . . .
O23 O 0.4404(2) -0.0444(6) 0.6130(3) 0.068(2) Uani 1 1 d . . . . .
O32 O 0.6348(2) 0.2054(4) 0.3130(3) 0.056(2) Uani 1 1 d . . . . .
N29 N 0.8378(2) 0.1460(4) 0.4395(3) 0.0359(18) Uani 1 1 d . . . . .
N31 N 0.75639(19) 0.1069(4) 0.3491(3) 0.0335(17) Uani 1 1 d . . . . .
O28 O 0.73117(18) 0.4779(4) 0.3798(3) 0.0472(18) Uani 1 1 d . . . . .
N33 N 0.66871(19) 0.2708(4) 0.3001(3) 0.0337(17) Uani 1 1 d . . . . .
C23 C 0.8274(2) -0.5733(5) 0.7953(3) 0.033(2) Uani 1 1 d . . . . .
N32 N 0.7129(2) 0.1885(4) 0.3141(3) 0.0343(17) Uani 1 1 d . . . . .
N23 N 0.8471(2) -0.0219(5) 0.5637(3) 0.041(2) Uani 1 1 d . . . . .
N37 N 0.8309(2) -0.0109(5) 0.4861(3) 0.0385(19) Uani 1 1 d . . . . .
N24 N 0.8456(2) -0.0048(5) 0.6232(3) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.6628(2) 0.0909(4) 0.4947(3) 0.0378(19) Uani 1 1 d . . . . .
C5 C 0.6394(3) -0.0032(5) 0.5226(4) 0.037(2) Uani 1 1 d . . . . .
N27 N 0.74989(19) 0.2986(4) 0.3350(3) 0.0330(17) Uani 1 1 d . . . . .
O33 O 0.8941(2) 0.2121(5) 0.6204(3) 0.060(2) Uani 1 1 d . . . . .
N34 N 0.6358(2) 0.3405(5) 0.3089(3) 0.043(2) Uani 1 1 d . . . . .
O30 O 0.8666(2) 0.2342(4) 0.4986(3) 0.055(2) Uani 1 1 d . . . . .
O20 O 0.61042(19) 0.0537(5) 0.6990(3) 0.063(2) Uani 1 1 d . . . . .
C95 C 0.7667(2) 0.1722(5) 0.3352(3) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.772701 0.155191 0.315232 0.039 Uiso 1 1 calc R U . . .
N5 N 0.6830(3) -0.9369(5) 0.9118(3) 0.046(2) Uani 1 1 d . . . . .
N36 N 0.8839(2) 0.0889(5) 0.5886(3) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.8069(2) -0.6177(5) 0.8004(3) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.815214 -0.662552 0.818406 0.041 Uiso 1 1 calc R U . . .
N30 N 0.8663(2) 0.1023(5) 0.5110(3) 0.043(2) Uani 1 1 d . . . . .
N25 N 0.6756(2) 0.4474(4) 0.3384(3) 0.0372(18) Uani 1 1 d . . . . .
N6 N 0.7271(2) -0.7583(6) 1.1148(3) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7740(2) -0.5963(5) 0.7792(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.760284 -0.627149 0.782318 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6657(2) -0.6956(5) 0.7653(3) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.76183(19) -0.5283(5) 0.7531(3) 0.0281(18) Uani 1 1 d . . . . .
C89 C 0.7741(2) 0.0343(5) 0.3664(3) 0.036(2) Uani 1 1 d . . . . .
H89A H 0.783564 0.021859 0.350499 0.043 Uiso 1 1 calc R U . . .
H89B H 0.758481 -0.006724 0.359767 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6363(3) -0.2313(6) 0.5695(4) 0.041(2) Uani 1 1 d . . . . .
O24 O 0.4669(2) 0.1498(6) 0.6079(3) 0.074(3) Uani 1 1 d . . . . .
C97 C 0.6739(2) 0.3497(5) 0.2919(3) 0.0292(19) Uani 1 1 d . . . . .
H97 H 0.667443 0.356023 0.260728 0.035 Uiso 1 1 calc R U . . .
N9 N 0.5318(2) -0.1890(6) 0.6701(4) 0.059(3) Uani 1 1 d . . . . .
N14 N 0.5726(2) 0.2772(6) 0.5648(4) 0.066(3) Uani 1 1 d . . . . .
O21 O 0.60948(19) 0.1771(5) 0.6094(4) 0.081(3) Uani 1 1 d . . . . .
O25 O 0.4702(2) 0.3003(6) 0.5204(4) 0.080(3) Uani 1 1 d . . . . .
C79 C 0.7994(2) -0.0102(5) 0.4459(3) 0.036(2) Uani 1 1 d . . . . .
C86 C 0.8283(2) 0.1978(6) 0.4022(4) 0.038(2) Uani 1 1 d . . . . .
H86A H 0.833425 0.173116 0.383035 0.045 Uiso 1 1 calc R U . . .
H86B H 0.841503 0.244969 0.414819 0.045 Uiso 1 1 calc R U . . .
O22 O 0.4197(2) -0.1608(5) 0.5189(4) 0.073(3) Uani 1 1 d . . . . .
C50 C 0.7118(3) -0.8283(6) 1.0354(4) 0.040(2) Uani 1 1 d . . . . .
N7 N 0.4936(2) -0.3420(6) 0.5444(4) 0.056(3) Uani 1 1 d . . . . .
C51 C 0.6936(3) -0.7625(6) 1.0335(4) 0.047(3) Uani 1 1 d . . . . .
H51 H 0.675600 -0.742327 1.005668 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7829(2) -0.4817(6) 0.7494(3) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.775149 -0.434979 0.733249 0.042 Uiso 1 1 calc R U . . .
C81 C 0.8283(3) -0.0323(6) 0.5791(4) 0.042(2) Uani 1 1 d . . . . .
N11 N 0.5702(2) 0.0577(6) 0.7105(3) 0.057(3) Uani 1 1 d . . . . .
N13 N 0.5786(2) 0.2429(6) 0.6279(4) 0.068(3) Uani 1 1 d . . . . .
C27 C 0.9060(3) -0.6494(5) 0.8925(4) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.902286 -0.698863 0.879860 0.049 Uiso 1 1 calc R U . . .
C96 C 0.7366(2) 0.2274(5) 0.3093(3) 0.034(2) Uani 1 1 d . . . . .
H96 H 0.727671 0.234173 0.276966 0.040 Uiso 1 1 calc R U . . .
C90 C 0.7242(2) 0.1171(5) 0.3358(3) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.6671(2) -0.7673(5) 0.7910(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6644(3) -0.0251(6) 0.5685(3) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.681343 0.009263 0.588934 0.046 Uiso 1 1 calc R U . . .
N18 N 0.5120(3) 0.0971(7) 0.6736(4) 0.064(3) Uani 1 1 d . . . . .
C45 C 0.6595(3) -0.9172(7) 0.9171(4) 0.046(3) Uani 1 1 d . . . . .
H45 H 0.637270 -0.927524 0.893789 0.055 Uiso 1 1 calc R U . . .
N16 N 0.5217(2) 0.2803(6) 0.5895(4) 0.058(3) Uani 1 1 d . . . . .
C2 C 0.6379(2) -0.1521(6) 0.5533(3) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.6134(3) -0.1284(6) 0.5086(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.596051 -0.162299 0.488649 0.053 Uiso 1 1 calc R U . . .
C98 C 0.6514(2) 0.3977(5) 0.2989(3) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.635111 0.428548 0.271560 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9318(3) -0.6372(6) 0.9384(4) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.945664 -0.678150 0.956498 0.057 Uiso 1 1 calc R U . . .
C94 C 0.8879(3) 0.1443(6) 0.6197(4) 0.045(3) Uani 1 1 d . . . . .
C83 C 0.7066(3) 0.4389(5) 0.3508(3) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.5518(2) -0.0739(6) 0.7047(4) 0.059(3) Uani 1 1 d . . . . .
C52 C 0.7041(3) -0.7310(7) 1.0747(4) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.693715 -0.685452 1.073671 0.063 Uiso 1 1 calc R U . . .
N15 N 0.5186(2) 0.3322(6) 0.5312(4) 0.069(3) Uani 1 1 d . . . . .
C4 C 0.6139(3) -0.0560(6) 0.4928(4) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.597351 -0.041990 0.462467 0.051 Uiso 1 1 calc R U . . .
N17 N 0.5198(3) 0.1973(7) 0.6423(4) 0.064(3) Uani 1 1 d . . . . .
C80 C 0.8398(3) -0.0614(6) 0.5237(4) 0.044(2) Uani 1 1 d . . . . .
H80A H 0.821587 -0.097337 0.512876 0.053 Uiso 1 1 calc R U . . .
H80B H 0.858995 -0.091925 0.532560 0.053 Uiso 1 1 calc R U . . .
C29 C 0.9368(2) -0.5637(6) 0.9573(3) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.6391(3) 0.0787(5) 0.5066(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.616773 0.090596 0.479693 0.051 Uiso 1 1 calc R U . . .
H8B H 0.644598 0.115109 0.530671 0.051 Uiso 1 1 calc R U . . .
N19 N 0.4959(3) -0.0348(7) 0.6756(4) 0.064(3) Uani 1 1 d . . . . .
C93 C 0.8916(3) 0.1427(7) 0.6905(4) 0.043(2) Uani 1 1 d . . . . .
H93A H 0.906769 0.108531 0.716220 0.052 Uiso 1 1 calc R U . . .
H93B H 0.903317 0.190764 0.695078 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6687(3) -0.8820(7) 0.9572(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.652548 -0.867365 0.960624 0.057 Uiso 1 1 calc R U . . .
C99 C 0.8776(3) 0.0235(6) 0.6401(4) 0.040(2) Uani 1 1 d . . . . .
H99 H 0.895180 -0.006087 0.667051 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6927(3) -0.8199(6) 0.8086(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.709027 -0.812350 0.804430 0.051 Uiso 1 1 calc R U . . .
N21 N 0.4555(3) -0.2415(6) 0.5804(5) 0.073(4) Uani 1 1 d . . . . .
C101 C 0.8331(3) 0.0625(6) 0.4338(3) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.840773 0.041279 0.416556 0.048 Uiso 1 1 calc R U . . .
C47 C 0.7022(3) -0.8677(6) 0.9928(4) 0.045(3) Uani 1 1 d . . . . .
C55 C 0.5207(3) -0.3137(6) 0.5844(5) 0.054(3) Uani 1 1 d . . . . .
C59 C 0.5880(3) 0.0859(7) 0.6973(4) 0.056(3) Uani 1 1 d . . . . .
C85 C 0.7828(2) 0.2939(5) 0.3706(3) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.7149(3) -0.9245(6) 0.9454(4) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.730600 -0.938707 0.940880 0.062 Uiso 1 1 calc R U . . .
C92 C 0.6452(3) 0.2667(6) 0.3078(4) 0.041(2) Uani 1 1 d . . . . .
N22 N 0.4415(2) -0.2735(6) 0.5112(4) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.8156(2) -0.5051(6) 0.7700(3) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.829392 -0.474846 0.766757 0.050 Uiso 1 1 calc R U . . .
C91 C 0.6778(2) 0.2046(5) 0.2852(3) 0.035(2) Uani 1 1 d . . . . .
H91A H 0.670439 0.213907 0.253988 0.042 Uiso 1 1 calc R U . . .
H91B H 0.666106 0.158989 0.284520 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8901(2) -0.5183(6) 0.8842(4) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.875775 -0.478045 0.865731 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7049(3) 0.1271(6) 0.4724(4) 0.042(2) Uani 1 1 d . . . . .
C87 C 0.8568(2) 0.1685(6) 0.4837(4) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.9664(2) -0.5474(6) 1.0061(3) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6630(3) -0.1010(5) 0.5828(4) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.679569 -0.116634 0.612874 0.046 Uiso 1 1 calc R U . . .
N4 N 1.0234(3) -0.5125(8) 1.0948(3) 0.070(3) Uani 1 1 d . . . . .
C12 C 0.7161(3) 0.0909(6) 0.5134(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.738482 0.078563 0.534326 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6938(3) -0.8837(6) 0.8322(4) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.711403 -0.918446 0.844999 0.058 Uiso 1 1 calc R U . . .
C84 C 0.7325(2) 0.3721(5) 0.3191(4) 0.035(2) Uani 1 1 d . . . . .
H84A H 0.722322 0.377723 0.286502 0.042 Uiso 1 1 calc R U . . .
H84B H 0.748409 0.414134 0.335259 0.042 Uiso 1 1 calc R U . . .
N8 N 0.5113(2) -0.2874(6) 0.6107(4) 0.058(3) Uani 1 1 d . . . . .
C82 C 0.8349(3) -0.0170(5) 0.6517(4) 0.041(2) Uani 1 1 d . . . . .
H82A H 0.816708 -0.053921 0.636539 0.050 Uiso 1 1 calc R U . . .
H82B H 0.853077 -0.040115 0.680600 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7447(3) -0.8211(8) 1.1173(4) 0.060(3) Uani 1 1 d . . . . .
H53 H 0.761913 -0.840317 1.146025 0.071 Uiso 1 1 calc R U . . .
C100 C 0.8788(3) 0.0111(6) 0.5987(4) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.896930 -0.023916 0.606717 0.051 Uiso 1 1 calc R U . . .
C30 C 0.9148(3) -0.5054(6) 0.9297(4) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.916943 -0.456574 0.942243 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7376(3) -0.8569(7) 1.0785(4) 0.051(3) Uani 1 1 d . . . . .
H54 H 0.749838 -0.899776 1.080981 0.061 Uiso 1 1 calc R U . . .
N20 N 0.4764(3) -0.1492(7) 0.6426(4) 0.063(3) Uani 1 1 d . . . . .
C88 C 0.8936(3) 0.1051(8) 0.5591(4) 0.049(3) Uani 1 1 d . . . . .
H88A H 0.903620 0.156382 0.566413 0.059 Uiso 1 1 calc R U . . .
H88B H 0.910211 0.067480 0.565378 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6719(3) -0.9661(6) 0.8657(4) 0.053(3) Uani 1 1 d . . . . .
H44A H 0.650621 -0.991962 0.850242 0.064 Uiso 1 1 calc R U . . .
H44B H 0.687911 -1.003289 0.869473 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5347(3) -0.2672(7) 0.6601(5) 0.059(3) Uani 1 1 d . . . . .
H56A H 0.530915 -0.301904 0.677595 0.071 Uiso 1 1 calc R U . . .
H56B H 0.557214 -0.275765 0.670165 0.071 Uiso 1 1 calc R U . . .
N2 N 0.7743(4) 0.2099(8) 0.4497(5) 0.080(4) Uani 1 1 d . . . . .
C102 C 0.8538(3) 0.0311(6) 0.4833(3) 0.039(2) Uani 1 1 d . . . . .
H102 H 0.872009 -0.002251 0.489838 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8622(2) -0.6017(7) 0.8154(3) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.861334 -0.656818 0.808953 0.053 Uiso 1 1 calc R U . . .
H26B H 0.870189 -0.574688 0.800278 0.053 Uiso 1 1 calc R U . . .
N12 N 0.5780(2) 0.1610(6) 0.6810(4) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.6946(3) 0.0729(6) 0.5237(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.702519 0.047972 0.551308 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6691(3) -0.8969(6) 0.8373(4) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.6710(3) 0.1400(8) 0.4416(4) 0.061(4) Uani 1 1 d . . . . .
H10 H 0.662094 0.160718 0.412666 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7286(3) 0.1527(6) 0.4637(4) 0.051(3) Uani 1 1 d . . . . .
C63 C 0.5002(3) 0.3050(8) 0.5449(5) 0.064(4) Uani 1 1 d . . . . .
C9 C 0.6505(3) 0.1225(7) 0.4534(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.627904 0.132492 0.432643 0.071 Uiso 1 1 calc R U . . .
C61 C 0.5892(3) 0.2265(7) 0.6019(5) 0.060(3) Uani 1 1 d . . . . .
C57 C 0.5578(3) -0.1364(7) 0.6873(4) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.9950(3) -0.5930(7) 1.0270(4) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.995942 -0.635711 1.012029 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4962(3) 0.1489(8) 0.6388(5) 0.064(4) Uani 1 1 d . . . . .
C48 C 0.7256(3) -0.8915(7) 0.9864(4) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.748132 -0.885024 1.009709 0.062 Uiso 1 1 calc R U . . .
C69 C 0.4374(3) -0.2192(8) 0.5348(5) 0.063(4) Uani 1 1 d . . . . .
C36 C 0.9665(3) -0.4848(9) 1.0298(4) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.947801 -0.453545 1.017526 0.077 Uiso 1 1 calc R U . . .
C71 C 0.4640(3) -0.3346(7) 0.5420(5) 0.061(4) Uani 1 1 d . . . . .
H71 H 0.452436 -0.384614 0.534705 0.074 Uiso 1 1 calc R U . . .
C60 C 0.5965(3) 0.2159(8) 0.6738(5) 0.074(4) Uani 1 1 d . . . . .
H60A H 0.602667 0.260208 0.694014 0.089 Uiso 1 1 calc R U . . .
H60B H 0.616775 0.191070 0.682333 0.089 Uiso 1 1 calc R U . . .
C77 C 0.5555(3) 0.3052(7) 0.6100(5) 0.065(4) Uani 1 1 d . . . . .
H77 H 0.562693 0.346578 0.632809 0.078 Uiso 1 1 calc R U . . .
C78 C 0.5535(3) 0.3337(7) 0.5681(5) 0.066(4) Uani 1 1 d . . . . .
H78 H 0.562787 0.386177 0.573058 0.079 Uiso 1 1 calc R U . . .
C73 C 0.5103(3) -0.1668(8) 0.6816(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 0.510891 -0.205171 0.702093 0.074 Uiso 1 1 calc R U . . .
C72 C 0.4765(3) -0.3068(7) 0.5890(6) 0.071(4) Uani 1 1 d . . . . .
H72 H 0.474613 -0.347742 0.606193 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6427(3) -0.7793(7) 0.7962(4) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.625509 -0.743475 0.784492 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4679(3) -0.0737(9) 0.6408(5) 0.066(4) Uani 1 1 d . . . . .
C62 C 0.4953(3) -0.3772(7) 0.5106(6) 0.079(5) Uani 1 1 d . . . . .
H62A H 0.483906 -0.426896 0.502185 0.095 Uiso 1 1 calc R U . . .
H62B H 0.518471 -0.387825 0.524250 0.095 Uiso 1 1 calc R U . . .
C58 C 0.5768(3) -0.0174(9) 0.7326(4) 0.064(4) Uani 1 1 d . . . . .
H58A H 0.597858 -0.036782 0.740841 0.077 Uiso 1 1 calc R U . . .
H58B H 0.578988 -0.010749 0.760830 0.077 Uiso 1 1 calc R U . . .
C66 C 0.4957(4) 0.0479(9) 0.6858(6) 0.075(4) Uani 1 1 d . . . . .
H66A H 0.472837 0.065057 0.669431 0.091 Uiso 1 1 calc R U . . .
H66B H 0.506368 0.053614 0.718545 0.091 Uiso 1 1 calc R U . . .
C70 C 0.5842(3) 0.2841(9) 0.5370(6) 0.086(5) Uani 1 1 d . . . . .
H70A H 0.593946 0.335272 0.541773 0.103 Uiso 1 1 calc R U . . .
H70B H 0.601438 0.245737 0.547144 0.103 Uiso 1 1 calc R U . . .
C40 C 0.6437(3) -0.8450(7) 0.8189(4) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.626736 -0.853845 0.821721 0.068 Uiso 1 1 calc R U . . .
C34 C 1.0223(3) -0.5720(9) 1.0714(4) 0.066(4) Uani 1 1 d . . . . .
H34 H 1.041228 -0.602910 1.085513 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7199(4) 0.2103(8) 0.4304(4) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.698489 0.230294 0.411470 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7827(5) 0.1561(10) 0.4812(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.804476 0.138411 0.499754 0.114 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 0.1249(8) 0.4878(6) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.766902 0.084703 0.508856 0.090 Uiso 1 1 calc R U . . .
C35 C 0.9965(4) -0.4703(10) 1.0741(5) 0.074(4) Uani 1 1 d . . . . .
H35 H 0.997022 -0.426846 1.089779 0.088 Uiso 1 1 calc R U . . .
C75 C 0.5473(3) 0.1148(9) 0.7075(5) 0.069(4) Uani 1 1 d . . . . .
H75 H 0.552867 0.127043 0.737836 0.082 Uiso 1 1 calc R U . . .
C74 C 0.5236(3) -0.0872(8) 0.7056(5) 0.062(3) Uani 1 1 d . . . . .
H74 H 0.530153 -0.087795 0.737092 0.074 Uiso 1 1 calc R U . . .
C64 C 0.5097(4) 0.2718(9) 0.6168(5) 0.079(4) Uani 1 1 d . . . . .
H64A H 0.485621 0.275002 0.596678 0.095 Uiso 1 1 calc R U . . .
H64B H 0.518040 0.314508 0.638572 0.095 Uiso 1 1 calc R U . . .
C16 C 0.7442(5) 0.2358(9) 0.4268(5) 0.077(5) Uani 1 1 d . . . . .
H16 H 0.738362 0.275611 0.405891 0.093 Uiso 1 1 calc R U . . .
C76 C 0.5523(3) 0.1859(8) 0.6858(5) 0.068(4) Uani 1 1 d . . . . .
H76 H 0.559384 0.232026 0.705507 0.082 Uiso 1 1 calc R U . . .
C68 C 0.4525(4) -0.2064(9) 0.6141(6) 0.080(5) Uani 1 1 d . . . . .
H68A H 0.430625 -0.183106 0.597980 0.096 Uiso 1 1 calc R U . . .
H68B H 0.453891 -0.247429 0.633624 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7215(5) . ?
U1 O8 2.344(6) . ?
U1 O7 2.270(6) . ?
U1 O12 2.453(6) . ?
U1 O1 1.775(7) . ?
U1 O2 1.775(6) . ?
U1 O10 2.408(6) . ?
U1 O16 2.458(7) . ?
U2 U3 3.7009(5) . ?
U2 O13 2.338(6) . ?
U2 O14 2.522(6) . ?
U2 O7 2.244(6) . ?
U2 O15 2.484(7) . ?
U2 O9 2.309(7) . ?
U2 O3 1.774(7) . ?
U2 O4 1.763(7) . ?
U2 C37 2.873(9) . ?
U3 O8 2.305(6) . ?
U3 O7 2.269(6) . ?
U3 O9 2.346(7) . ?
U3 O18 2.496(7) . ?
U3 O5 1.781(9) . ?
U3 O6 1.777(8) . ?
U3 O17 2.526(9) . ?
O13 C19 1.299(9) . ?
O14 C37 1.256(11) . ?
O12 C19 1.259(9) . ?
O15 C37 1.280(11) . ?
O10 C1 1.290(12) . ?
O18 C55 1.206(13) . ?
O16 H16A 0.8612 . ?
O16 H16B 0.8608 . ?
O29 C85 1.236(11) . ?
C19 C20 1.414(10) . ?
O11 C1 1.212(12) . ?
N26 C97 1.441(12) . ?
N26 C83 1.367(12) . ?
N26 C84 1.465(11) . ?
N3 C27 1.352(12) . ?
N3 C31 1.345(13) . ?
N3 C26 1.486(12) . ?
N38 C89 1.439(12) . ?
N38 C79 1.383(12) . ?
N38 C101 1.441(13) . ?
O26 C79 1.217(11) . ?
O31 C90 1.189(11) . ?
N28 C95 1.451(11) . ?
N28 C86 1.471(11) . ?
N28 C85 1.368(11) . ?
O27 C81 1.224(12) . ?
N35 C94 1.389(13) . ?
N35 C93 1.444(12) . ?
N35 C99 1.444(13) . ?
O19 C57 1.213(13) . ?
O17 H17A 0.8527 . ?
O17 H17B 0.8527 . ?
O23 C67 1.231(15) . ?
O32 C92 1.239(12) . ?
N29 C86 1.441(12) . ?
N29 C101 1.449(12) . ?
N29 C87 1.339(13) . ?
N31 C95 1.447(11) . ?
N31 C89 1.439(11) . ?
N31 C90 1.397(12) . ?
O28 C83 1.234(11) . ?
N33 C97 1.442(11) . ?
N33 C92 1.371(12) . ?
N33 C91 1.445(12) . ?
C23 C22 1.383(13) . ?
C23 C24 1.382(14) . ?
C23 C26 1.520(13) . ?
N32 C96 1.463(12) . ?
N32 C90 1.379(12) . ?
N32 C91 1.444(12) . ?
N23 C81 1.367(13) . ?
N23 C80 1.436(13) . ?
N23 C100 1.428(13) . ?
N37 C79 1.366(12) . ?
N37 C80 1.443(12) . ?
N37 C102 1.414(13) . ?
N24 C81 1.369(13) . ?
N24 C99 1.422(13) . ?
N24 C82 1.440(12) . ?
N1 C8 1.506(12) . ?
N1 C13 1.321(13) . ?
N1 C9 1.348(13) . ?
C5 C6 1.409(14) . ?
C5 C4 1.405(15) . ?
C5 C8 1.518(12) . ?
N27 C96 1.437(12) . ?
N27 C85 1.360(12) . ?
N27 C84 1.444(11) . ?
O33 C94 1.202(13) . ?
N34 C98 1.433(12) . ?
N34 C93 1.421(13) 7_656 ?
N34 C92 1.362(13) . ?
O30 C87 1.220(12) . ?
O20 C59 1.225(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.541(13) . ?
N5 C45 1.349(13) . ?
N5 C49 1.327(15) . ?
N5 C44 1.496(14) . ?
N36 C94 1.397(13) . ?
N36 C100 1.448(13) . ?
N36 C88 1.442(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(12) . ?
N30 C87 1.390(14) . ?
N30 C88 1.434(13) . ?
N30 C102 1.464(13) . ?
N25 C98 1.473(12) . ?
N25 C83 1.348(13) . ?
N25 C82 1.437(12) 7_656 ?
N6 C52 1.288(15) . ?
N6 C53 1.362(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.391(12) . ?
C37 C38 1.519(13) . ?
C20 C25 1.398(12) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C1 C2 1.502(13) . ?
O24 C65 1.204(15) . ?
C97 H97 0.9800 . ?
C97 C98 1.537(12) . ?
N9 C56 1.421(15) . ?
N9 C57 1.390(15) . ?
N9 C73 1.425(14) . ?
N14 C61 1.385(17) . ?
N14 C78 1.422(15) . ?
N14 C70 1.44(2) . ?
O21 C61 1.226(14) . ?
O25 C63 1.210(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
O22 C69 1.231(15) . ?
C50 C51 1.428(14) . ?
C50 C47 1.480(15) . ?
C50 C54 1.390(14) . ?
N7 C55 1.351(15) . ?
N7 C71 1.448(14) . ?
N7 C62 1.415(19) . ?
C51 H51 0.9300 . ?
C51 C52 1.362(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.397(13) . ?
N11 C59 1.335(16) . ?
N11 C58 1.448(17) . ?
N11 C75 1.468(16) . ?
N13 C61 1.360(18) . ?
N13 C60 1.415(18) . ?
N13 C77 1.421(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(15) . ?
C96 H96 0.9800 . ?
C38 C43 1.376(13) . ?
C38 C39 1.367(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.420(13) . ?
N18 C65 1.347(17) . ?
N18 C66 1.423(18) . ?
N18 C75 1.462(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(15) . ?
N16 C63 1.367(17) . ?
N16 C77 1.451(15) . ?
N16 C64 1.444(18) . ?
C2 C3 1.386(14) . ?
C2 C7 1.375(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(14) . ?
C98 H98 0.9800 . ?
C28 H28 0.9300 . ?
C28 C29 1.386(14) . ?
N10 C57 1.368(16) . ?
N10 C58 1.422(16) . ?
N10 C74 1.456(15) . ?
C52 H52 0.9300 . ?
N15 C63 1.372(17) . ?
N15 C78 1.433(15) . ?
N15 C62 1.453(18) 5_656 ?
C4 H4 0.9300 . ?
N17 C65 1.390(18) . ?
N17 C64 1.479(18) . ?
N17 C76 1.453(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C29 C32 1.505(14) . ?
C29 C30 1.377(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N19 C67 1.375(17) . ?
N19 C66 1.469(18) . ?
N19 C74 1.457(16) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.396(16) . ?
C99 H99 0.9800 . ?
C99 C100 1.552(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.371(13) . ?
N21 C69 1.381(18) . ?
N21 C72 1.440(16) . ?
N21 C68 1.451(19) . ?
C101 H101 0.9800 . ?
C101 C102 1.535(13) . ?
C47 C48 1.391(15) . ?
C55 N8 1.370(16) . ?
C59 N12 1.380(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.364(16) . ?
N22 C69 1.361(17) . ?
N22 C71 1.454(15) . ?
N22 C70 1.431(18) 5_656 ?
C24 H24 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.364(14) . ?
C11 C12 1.383(15) . ?
C11 C10 1.387(16) . ?
C11 C14 1.469(15) . ?
C32 C33 1.400(14) . ?
C32 C36 1.376(16) . ?
C7 H7 0.9300 . ?
N4 C34 1.306(18) . ?
N4 C35 1.306(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(14) . ?
C42 H42 0.9300 . ?
C42 C41 1.381(15) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
N8 C56 1.479(17) . ?
N8 C72 1.466(14) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C54 1.371(16) . ?
C100 H100 0.9800 . ?
C30 H30 0.9300 . ?
C54 H54 0.9300 . ?
N20 C73 1.454(15) . ?
N20 C67 1.354(18) . ?
N20 C68 1.409(18) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.522(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N2 C17 1.33(2) . ?
N2 C16 1.29(2) . ?
C102 H102 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N12 C60 1.453(16) . ?
N12 C76 1.468(16) . ?
C13 H13 0.9300 . ?
C41 C40 1.360(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.362(16) . ?
C14 C15 1.413(17) . ?
C14 C18 1.363(19) . ?
C9 H9 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.399(16) . ?
C48 H48 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.418(17) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C77 H77 0.9800 . ?
C77 C78 1.54(2) . ?
C78 H78 0.9800 . ?
C73 H73 0.9800 . ?
C73 C74 1.54(2) . ?
C72 H72 0.9800 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(15) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C40 H40 0.9300 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(18) . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C74 H74 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C16 H16 0.9300 . ?
C76 H76 0.9800 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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
O8 U1 U3 36.47(15) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 141.7(2) . . ?
O7 U1 U3 34.92(14) . . ?
O7 U1 O8 70.1(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 142.0(2) . . ?
O7 U1 O16 147.7(2) . . ?
O12 U1 U3 112.79(15) . . ?
O12 U1 O16 68.1(2) . . ?
O1 U1 U3 101.8(2) . . ?
O1 U1 O8 95.3(3) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O12 91.2(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O16 90.1(3) . . ?
O2 U1 U3 82.4(2) . . ?
O2 U1 O8 87.9(3) . . ?
O2 U1 O7 91.3(3) . . ?
O2 U1 O12 87.4(3) . . ?
O2 U1 O1 175.9(3) . . ?
O2 U1 O10 90.7(3) . . ?
O2 U1 O16 85.8(3) . . ?
O10 U1 U3 108.09(16) . . ?
O10 U1 O12 138.4(2) . . ?
O10 U1 O16 70.3(2) . . ?
O16 U1 U3 168.0(2) . . ?
O13 U2 U3 120.44(17) . . ?
O13 U2 O14 78.2(2) . . ?
O13 U2 O15 130.0(2) . . ?
O13 U2 C37 103.9(3) . . ?
O14 U2 U3 161.37(14) . . ?
O14 U2 C37 25.9(2) . . ?
O7 U2 U3 35.14(15) . . ?
O7 U2 O13 85.4(2) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 O9 72.8(2) . . ?
O7 U2 C37 169.4(2) . . ?
O15 U2 U3 109.27(16) . . ?
O15 U2 O14 52.3(2) . . ?
O15 U2 C37 26.4(2) . . ?
O9 U2 U3 37.69(17) . . ?
O9 U2 O13 158.1(2) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O15 72.0(2) . . ?
O9 U2 C37 98.0(3) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O13 90.0(3) . . ?
O3 U2 O14 87.7(3) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O15 94.2(3) . . ?
O3 U2 O9 89.2(3) . . ?
O3 U2 C37 90.6(3) . . ?
O4 U2 U3 92.7(2) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O7 89.0(3) . . ?
O4 U2 O15 84.7(3) . . ?
O4 U2 O9 94.5(3) . . ?
O4 U2 O3 175.5(3) . . ?
O4 U2 C37 86.5(3) . . ?
C37 U2 U3 135.58(19) . . ?
U2 U3 U1 69.356(10) . . ?
O8 U3 U1 37.19(15) . . ?
O8 U3 U2 105.50(14) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O17 145.3(2) . . ?
O7 U3 U1 34.94(15) . . ?
O7 U3 U2 34.70(15) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O18 144.9(2) . . ?
O7 U3 O17 143.9(2) . . ?
O9 U3 U1 106.04(16) . . ?
O9 U3 U2 37.00(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 72.2(2) . . ?
O18 U3 U1 110.03(16) . . ?
O18 U3 U2 177.1(2) . . ?
O18 U3 O17 71.0(2) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.7(3) . . ?
O5 U3 O8 89.8(3) . . ?
O5 U3 O7 94.3(3) . . ?
O5 U3 O9 91.2(3) . . ?
O5 U3 O18 90.2(3) . . ?
O5 U3 O17 88.1(4) . . ?
O6 U3 U1 85.5(2) . . ?
O6 U3 U2 91.7(2) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O9 89.9(3) . . ?
O6 U3 O18 85.5(3) . . ?
O6 U3 O5 174.1(4) . . ?
O6 U3 O17 86.7(4) . . ?
O17 U3 U1 172.0(3) . . ?
O17 U3 U2 109.22(18) . . ?
U3 O8 U1 106.3(2) . . ?
C19 O13 U2 134.3(5) . . ?
C37 O14 U2 92.9(5) . . ?
U2 O7 U1 138.6(3) . . ?
U2 O7 U3 110.2(2) . . ?
U3 O7 U1 110.1(2) . . ?
C19 O12 U1 142.0(6) . . ?
C37 O15 U2 94.0(6) . . ?
U2 O9 U3 105.3(3) . . ?
C1 O10 U1 130.0(6) . . ?
C55 O18 U3 126.9(6) . . ?
U1 O16 H16A 110.0 . . ?
U1 O16 H16B 109.4 . . ?
H16A O16 H16B 103.9 . . ?
O13 C19 C20 118.3(7) . . ?
O12 C19 O13 117.7(7) . . ?
O12 C19 C20 124.0(7) . . ?
C97 N26 C84 120.2(8) . . ?
C83 N26 C97 111.7(8) . . ?
C83 N26 C84 122.0(8) . . ?
C27 N3 C26 118.5(8) . . ?
C31 N3 C27 121.0(9) . . ?
C31 N3 C26 120.3(8) . . ?
C89 N38 C101 121.8(8) . . ?
C79 N38 C89 122.3(8) . . ?
C79 N38 C101 112.5(8) . . ?
C95 N28 C86 124.3(8) . . ?
C85 N28 C95 111.4(8) . . ?
C85 N28 C86 121.5(8) . . ?
C94 N35 C93 120.8(9) . . ?
C94 N35 C99 112.8(8) . . ?
C99 N35 C93 123.7(9) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.4 . . ?
H17A O17 H17B 104.4 . . ?
C86 N29 C101 122.8(8) . . ?
C87 N29 C86 123.0(8) . . ?
C87 N29 C101 113.2(8) . . ?
C89 N31 C95 124.6(8) . . ?
C90 N31 C95 111.5(7) . . ?
C90 N31 C89 123.0(8) . . ?
C92 N33 C97 111.9(8) . . ?
C92 N33 C91 122.7(8) . . ?
C91 N33 C97 121.8(7) . . ?
C22 C23 C26 119.8(9) . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 C26 120.2(9) . . ?
C90 N32 C96 112.9(8) . . ?
C90 N32 C91 119.3(8) . . ?
C91 N32 C96 123.7(8) . . ?
C81 N23 C80 121.9(9) . . ?
C81 N23 C100 111.5(8) . . ?
C100 N23 C80 124.0(9) . . ?
C79 N37 C80 121.1(9) . . ?
C79 N37 C102 113.0(8) . . ?
C102 N37 C80 124.9(8) . . ?
C81 N24 C99 112.5(8) . . ?
C81 N24 C82 122.8(8) . . ?
C99 N24 C82 123.8(9) . . ?
C13 N1 C8 121.9(9) . . ?
C13 N1 C9 120.5(9) . . ?
C9 N1 C8 117.6(9) . . ?
C6 C5 C8 119.8(9) . . ?
C4 C5 C6 119.6(8) . . ?
C4 C5 C8 120.5(9) . . ?
C96 N27 C84 123.2(8) . . ?
C85 N27 C96 113.2(7) . . ?
C85 N27 C84 122.1(8) . . ?
C93 N34 C98 123.2(9) 7_656 . ?
C92 N34 C98 112.2(8) . . ?
C92 N34 C93 123.2(9) . 7_656 ?
N28 C95 H95 111.1 . . ?
N28 C95 C96 103.9(7) . . ?
N31 C95 N28 114.0(8) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 105.1(7) . . ?
C96 C95 H95 111.1 . . ?
C45 N5 C44 118.1(10) . . ?
C49 N5 C45 120.6(10) . . ?
C49 N5 C44 121.0(10) . . ?
C94 N36 C100 112.6(8) . . ?
C94 N36 C88 121.3(9) . . ?
C88 N36 C100 123.8(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.5 . . ?
C87 N30 C88 120.6(9) . . ?
C87 N30 C102 111.7(8) . . ?
C88 N30 C102 124.5(9) . . ?
C83 N25 C98 112.3(8) . . ?
C83 N25 C82 122.2(8) . 7_656 ?
C82 N25 C98 120.6(8) 7_656 . ?
C52 N6 C53 117.9(10) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.8(8) . . ?
O14 C37 C38 121.6(8) . . ?
O15 C37 U2 59.6(5) . . ?
O15 C37 C38 117.5(8) . . ?
C38 C37 U2 174.4(7) . . ?
C21 C20 C19 121.8(8) . . ?
C21 C20 C25 119.7(8) . . ?
C25 C20 C19 118.4(8) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 N38 113.0(8) . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
O10 C1 C2 115.0(9) . . ?
O11 C1 O10 124.0(10) . . ?
O11 C1 C2 120.9(10) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 104.6(7) . . ?
N33 C97 N26 114.1(7) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.3(7) . . ?
C98 C97 H97 111.4 . . ?
C57 N9 C56 121.0(9) . . ?
C57 N9 C73 111.7(11) . . ?
C73 N9 C56 122.6(10) . . ?
C61 N14 C78 113.0(13) . . ?
C61 N14 C70 118.1(11) . . ?
C78 N14 C70 125.5(12) . . ?
O26 C79 N38 126.3(9) . . ?
O26 C79 N37 126.7(10) . . ?
N37 C79 N38 106.9(8) . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.5(7) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C51 C50 C47 120.8(9) . . ?
C54 C50 C51 118.2(10) . . ?
C54 C50 C47 120.9(10) . . ?
C55 N7 C71 111.7(11) . . ?
C55 N7 C62 122.7(10) . . ?
C62 N7 C71 125.6(11) . . ?
C50 C51 H51 121.8 . . ?
C52 C51 C50 116.4(11) . . ?
C52 C51 H51 121.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(9) . . ?
C24 C25 H25 119.9 . . ?
O27 C81 N23 126.2(10) . . ?
O27 C81 N24 125.0(10) . . ?
N23 C81 N24 108.8(9) . . ?
C59 N11 C58 122.7(11) . . ?
C59 N11 C75 113.4(12) . . ?
C58 N11 C75 123.1(11) . . ?
C61 N13 C60 120.9(11) . . ?
C61 N13 C77 113.2(12) . . ?
C60 N13 C77 123.4(13) . . ?
N3 C27 H27 120.0 . . ?
N3 C27 C28 120.0(9) . . ?
C28 C27 H27 120.0 . . ?
N32 C96 C95 102.7(7) . . ?
N32 C96 H96 112.2 . . ?
N27 C96 N32 114.0(8) . . ?
N27 C96 C95 102.9(7) . . ?
N27 C96 H96 112.2 . . ?
C95 C96 H96 112.2 . . ?
O31 C90 N31 124.8(9) . . ?
O31 C90 N32 127.5(10) . . ?
N32 C90 N31 107.6(8) . . ?
C43 C38 C37 120.2(8) . . ?
C43 C38 C39 120.4(9) . . ?
C39 C38 C37 119.4(9) . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.1(9) . . ?
C7 C6 H6 120.9 . . ?
C65 N18 C66 123.9(12) . . ?
C65 N18 C75 112.9(12) . . ?
C66 N18 C75 119.8(12) . . ?
N5 C45 H45 120.2 . . ?
N5 C45 C46 119.5(11) . . ?
C46 C45 H45 120.2 . . ?
C63 N16 C77 111.5(11) . . ?
C63 N16 C64 118.9(11) . . ?
C64 N16 C77 121.5(12) . . ?
C3 C2 C1 120.4(9) . . ?
C7 C2 C1 120.8(9) . . ?
C7 C2 C3 118.8(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(10) . . ?
C4 C3 H3 119.1 . . ?
N34 C98 N25 114.2(8) . . ?
N34 C98 C97 104.0(7) . . ?
N34 C98 H98 112.0 . . ?
N25 C98 C97 102.1(7) . . ?
N25 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(9) . . ?
C29 C28 H28 120.1 . . ?
N35 C94 N36 106.9(9) . . ?
O33 C94 N35 127.3(10) . . ?
O33 C94 N36 125.8(10) . . ?
O28 C83 N26 124.7(10) . . ?
O28 C83 N25 126.3(9) . . ?
N25 C83 N26 109.0(8) . . ?
C57 N10 C58 121.2(10) . . ?
C57 N10 C74 112.1(11) . . ?
C58 N10 C74 123.3(11) . . ?
N6 C52 C51 126.2(11) . . ?
N6 C52 H52 116.9 . . ?
C51 C52 H52 116.9 . . ?
C63 N15 C78 112.4(12) . . ?
C63 N15 C62 123.4(11) . 5_656 ?
C78 N15 C62 121.4(12) . 5_656 ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C65 N17 C64 120.3(11) . . ?
C65 N17 C76 111.4(12) . . ?
C76 N17 C64 122.5(12) . . ?
N23 C80 N37 114.7(8) . . ?
N23 C80 H80A 108.6 . . ?
N23 C80 H80B 108.6 . . ?
N37 C80 H80A 108.6 . . ?
N37 C80 H80B 108.6 . . ?
H80A C80 H80B 107.6 . . ?
C28 C29 C32 120.7(9) . . ?
C30 C29 C28 118.2(10) . . ?
C30 C29 C32 121.1(9) . . ?
N1 C8 C5 114.2(7) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C67 N19 C66 122.9(12) . . ?
C67 N19 C74 112.3(12) . . ?
C74 N19 C66 123.9(12) . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N34 C93 N35 114.2(8) 7_656 . ?
N34 C93 H93A 108.7 7_656 . ?
N34 C93 H93B 108.7 7_656 . ?
H93A C93 H93B 107.6 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(10) . . ?
C47 C46 H46 119.6 . . ?
N35 C99 H99 111.2 . . ?
N35 C99 C100 103.9(8) . . ?
N24 C99 N35 115.7(8) . . ?
N24 C99 H99 111.2 . . ?
N24 C99 C100 103.1(8) . . ?
C100 C99 H99 111.2 . . ?
C38 C43 H43 120.3 . . ?
C42 C43 C38 119.3(9) . . ?
C42 C43 H43 120.3 . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 124.7(12) . . ?
C72 N21 C68 124.9(14) . . ?
N38 C101 N29 115.1(9) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.6(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 104.0(8) . . ?
C102 C101 H101 111.5 . . ?
C46 C47 C50 120.4(9) . . ?
C48 C47 C50 121.9(11) . . ?
C48 C47 C46 117.7(11) . . ?
O18 C55 N7 127.1(13) . . ?
O18 C55 N8 124.1(12) . . ?
N7 C55 N8 108.8(10) . . ?
O20 C59 N11 127.9(13) . . ?
O20 C59 N12 122.0(13) . . ?
N11 C59 N12 110.1(12) . . ?
O29 C85 N28 125.3(9) . . ?
O29 C85 N27 126.5(9) . . ?
N27 C85 N28 108.2(8) . . ?
N5 C49 H49 118.8 . . ?
N5 C49 C48 122.4(10) . . ?
C48 C49 H49 118.8 . . ?
O32 C92 N33 124.8(10) . . ?
O32 C92 N34 126.8(10) . . ?
N34 C92 N33 108.4(8) . . ?
C69 N22 C71 110.7(12) . . ?
C69 N22 C70 119.3(11) . 5_656 ?
C70 N22 C71 124.2(12) 5_656 . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N33 C91 N32 113.7(8) . . ?
N33 C91 H91A 108.8 . . ?
N33 C91 H91B 108.8 . . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
N3 C31 H31 120.1 . . ?
N3 C31 C30 119.9(9) . . ?
C30 C31 H31 120.1 . . ?
C12 C11 C10 116.6(10) . . ?
C12 C11 C14 120.4(11) . . ?
C10 C11 C14 122.9(10) . . ?
N29 C87 N30 108.2(9) . . ?
O30 C87 N29 127.2(11) . . ?
O30 C87 N30 124.4(10) . . ?
C33 C32 C29 120.3(10) . . ?
C36 C32 C29 120.7(9) . . ?
C36 C32 C33 118.8(10) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.7(9) . . ?
C2 C7 H7 119.2 . . ?
C35 N4 C34 115.8(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(11) . . ?
C13 C12 H12 119.5 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.9(10) . . ?
C41 C42 H42 119.6 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 112.7(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C55 N8 C56 124.3(9) . . ?
C55 N8 C72 110.6(11) . . ?
C72 N8 C56 122.0(11) . . ?
N24 C82 H82A 108.7 . . ?
N24 C82 H82B 108.7 . . ?
N25 C82 N24 114.3(8) 7_656 . ?
N25 C82 H82A 108.7 7_656 . ?
N25 C82 H82B 108.7 7_656 . ?
H82A C82 H82B 107.6 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.9(11) . . ?
C54 C53 H53 119.1 . . ?
N23 C100 N36 114.4(9) . . ?
N23 C100 C99 104.2(8) . . ?
N23 C100 H100 111.4 . . ?
N36 C100 C99 103.5(8) . . ?
N36 C100 H100 111.4 . . ?
C99 C100 H100 111.4 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
C50 C54 H54 120.4 . . ?
C53 C54 C50 119.2(11) . . ?
C53 C54 H54 120.4 . . ?
C67 N20 C73 113.4(12) . . ?
C67 N20 C68 121.8(12) . . ?
C68 N20 C73 123.8(12) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
N30 C88 N36 113.1(9) . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
N5 C44 H44A 110.0 . . ?
N5 C44 H44B 110.0 . . ?
N5 C44 C41 108.4(9) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
N9 C56 N8 113.7(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C16 N2 C17 115.7(12) . . ?
N37 C102 N30 114.1(8) . . ?
N37 C102 C101 104.7(8) . . ?
N37 C102 H102 111.6 . . ?
N30 C102 C101 102.8(8) . . ?
N30 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
N3 C26 C23 113.6(8) . . ?
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 . . ?
C59 N12 C60 125.1(11) . . ?
C59 N12 C76 109.9(11) . . ?
C60 N12 C76 122.5(11) . . ?
N1 C13 C12 120.4(10) . . ?
N1 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C42 C41 C44 119.5(10) . . ?
C40 C41 C42 118.9(9) . . ?
C40 C41 C44 121.5(10) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10 119.7 . . ?
C15 C14 C11 121.3(12) . . ?
C18 C14 C11 122.9(11) . . ?
C18 C14 C15 115.8(11) . . ?
O25 C63 N16 127.1(14) . . ?
O25 C63 N15 124.8(14) . . ?
N15 C63 N16 108.0(10) . . ?
N1 C9 C10 120.7(11) . . ?
N1 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O21 C61 N14 125.8(15) . . ?
O21 C61 N13 127.5(14) . . ?
N13 C61 N14 106.6(11) . . ?
O19 C57 N9 123.8(12) . . ?
O19 C57 N10 128.3(12) . . ?
N10 C57 N9 107.9(10) . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.4(11) . . ?
C34 C33 H33 121.3 . . ?
O24 C65 N18 125.9(15) . . ?
O24 C65 N17 125.5(14) . . ?
N18 C65 N17 108.4(11) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(11) . . ?
C49 C48 H48 120.5 . . ?
O22 C69 N21 123.9(14) . . ?
O22 C69 N22 127.1(15) . . ?
N22 C69 N21 108.9(12) . . ?
C32 C36 H36 121.7 . . ?
C32 C36 C35 116.5(12) . . ?
C35 C36 H36 121.7 . . ?
N7 C71 N22 114.1(10) . . ?
N7 C71 H71 111.2 . . ?
N7 C71 C72 104.3(10) . . ?
N22 C71 H71 111.2 . . ?
N22 C71 C72 104.2(11) . . ?
C72 C71 H71 111.2 . . ?
N13 C60 N12 113.7(10) . . ?
N13 C60 H60A 108.8 . . ?
N13 C60 H60B 108.8 . . ?
N12 C60 H60A 108.8 . . ?
N12 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N13 C77 N16 113.6(10) . . ?
N13 C77 H77 111.9 . . ?
N13 C77 C78 103.8(12) . . ?
N16 C77 H77 111.9 . . ?
N16 C77 C78 103.1(10) . . ?
C78 C77 H77 111.9 . . ?
N14 C78 N15 114.7(11) . . ?
N14 C78 C77 102.7(11) . . ?
N14 C78 H78 111.7 . . ?
N15 C78 C77 103.6(11) . . ?
N15 C78 H78 111.7 . . ?
C77 C78 H78 111.7 . . ?
N9 C73 N20 115.1(11) . . ?
N9 C73 H73 111.2 . . ?
N9 C73 C74 104.7(10) . . ?
N20 C73 H73 111.2 . . ?
N20 C73 C74 103.0(10) . . ?
C74 C73 H73 111.2 . . ?
N21 C72 N8 115.1(10) . . ?
N21 C72 C71 104.4(12) . . ?
N21 C72 H72 111.1 . . ?
N8 C72 C71 103.4(11) . . ?
N8 C72 H72 111.1 . . ?
C71 C72 H72 111.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(10) . . ?
C40 C39 H39 120.3 . . ?
O23 C67 N19 125.6(15) . . ?
O23 C67 N20 126.7(14) . . ?
N20 C67 N19 107.6(12) . . ?
N7 C62 N15 115.7(10) . 5_656 ?
N7 C62 H62A 108.4 . . ?
N7 C62 H62B 108.4 . . ?
N15 C62 H62A 108.4 5_656 . ?
N15 C62 H62B 108.4 5_656 . ?
H62A C62 H62B 107.4 . . ?
N11 C58 H58A 108.8 . . ?
N11 C58 H58B 108.8 . . ?
N10 C58 N11 113.7(10) . . ?
N10 C58 H58A 108.8 . . ?
N10 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
N18 C66 N19 113.6(10) . . ?
N18 C66 H66A 108.8 . . ?
N18 C66 H66B 108.8 . . ?
N19 C66 H66A 108.8 . . ?
N19 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
N14 C70 H70A 108.9 . . ?
N14 C70 H70B 108.9 . . ?
N22 C70 N14 113.4(10) 5_656 . ?
N22 C70 H70A 108.9 5_656 . ?
N22 C70 H70B 108.9 5_656 . ?
H70A C70 H70B 107.7 . . ?
C41 C40 C39 121.0(10) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
N4 C34 C33 125.4(12) . . ?
N4 C34 H34 117.3 . . ?
C33 C34 H34 117.3 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(14) . . ?
C16 C15 H15 121.0 . . ?
N2 C17 H17 118.5 . . ?
N2 C17 C18 123.1(17) . . ?
C18 C17 H17 118.5 . . ?
C14 C18 C17 120.7(15) . . ?
C14 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N4 C35 C36 126.0(14) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N11 C75 N18 115.1(11) . . ?
N11 C75 H75 112.2 . . ?
N11 C75 C76 101.6(11) . . ?
N18 C75 H75 112.2 . . ?
N18 C75 C76 102.8(11) . . ?
C76 C75 H75 112.2 . . ?
N10 C74 N19 113.3(10) . . ?
N10 C74 C73 103.0(10) . . ?
N10 C74 H74 112.2 . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 112.2 . . ?
C73 C74 H74 112.2 . . ?
N16 C64 N17 112.9(10) . . ?
N16 C64 H64A 109.0 . . ?
N16 C64 H64B 109.0 . . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N2 C16 C15 126.6(14) . . ?
N2 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
N17 C76 N12 114.2(12) . . ?
N17 C76 C75 103.6(11) . . ?
N17 C76 H76 111.2 . . ?
N12 C76 C75 104.8(10) . . ?
N12 C76 H76 111.2 . . ?
C75 C76 H76 111.2 . . ?
N21 C68 H68A 108.4 . . ?
N21 C68 H68B 108.4 . . ?
N20 C68 N21 115.6(11) . . ?
N20 C68 H68A 108.4 . . ?
N20 C68 H68B 108.4 . . ?
H68A C68 H68B 107.5 . . ?

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 -34.3(13) . . . . ?
U1 O12 C19 C20 148.7(7) . . . . ?
U1 O10 C1 O11 4.8(16) . . . . ?
U1 O10 C1 C2 -178.0(6) . . . . ?
U2 O13 C19 O12 -31.5(11) . . . . ?
U2 O13 C19 C20 145.7(7) . . . . ?
U2 O14 C37 O15 -1.8(9) . . . . ?
U2 O14 C37 C38 174.4(8) . . . . ?
U2 O15 C37 O14 1.9(10) . . . . ?
U2 O15 C37 C38 -174.5(7) . . . . ?
U3 O18 C55 N7 -88.7(14) . . . . ?
U3 O18 C55 N8 89.0(12) . . . . ?
O13 C19 C20 C21 -22.1(12) . . . . ?
O13 C19 C20 C25 154.3(8) . . . . ?
O14 C37 C38 C43 0.6(15) . . . . ?
O14 C37 C38 C39 -179.0(10) . . . . ?
O12 C19 C20 C21 154.9(9) . . . . ?
O12 C19 C20 C25 -28.7(13) . . . . ?
O15 C37 C38 C43 177.0(9) . . . . ?
O15 C37 C38 C39 -2.7(14) . . . . ?
O10 C1 C2 C3 -174.5(9) . . . . ?
O10 C1 C2 C7 3.4(14) . . . . ?
O18 C55 N8 C56 -11.0(17) . . . . ?
O18 C55 N8 C72 -171.7(10) . . . . ?
C19 C20 C25 C24 -173.6(9) . . . . ?
O11 C1 C2 C3 2.9(16) . . . . ?
O11 C1 C2 C7 -179.2(11) . . . . ?
N26 C97 C98 N34 -121.1(8) . . . . ?
N26 C97 C98 N25 -2.1(9) . . . . ?
N3 C27 C28 C29 1.5(17) . . . . ?
N3 C31 C30 C29 1.6(17) . . . . ?
N38 C101 C102 N37 2.1(10) . . . . ?
N38 C101 C102 N30 -117.3(8) . . . . ?
N28 C95 C96 N32 -116.7(7) . . . . ?
N28 C95 C96 N27 2.0(9) . . . . ?
N35 C99 C100 N23 -120.5(9) . . . . ?
N35 C99 C100 N36 -0.6(10) . . . . ?
N29 C101 C102 N37 122.4(8) . . . . ?
N29 C101 C102 N30 2.9(10) . . . . ?
N31 C95 C96 N32 3.4(9) . . . . ?
N31 C95 C96 N27 122.1(8) . . . . ?
N33 C97 C98 N34 -1.4(9) . . . . ?
N33 C97 C98 N25 117.6(8) . . . . ?
C23 C22 C21 C20 -1.4(14) . . . . ?
N24 C99 C100 N23 0.6(10) . . . . ?
N24 C99 C100 N36 120.5(8) . . . . ?
C5 C6 C7 C2 -1.1(15) . . . . ?
O20 C59 N12 C60 -14(2) . . . . ?
O20 C59 N12 C76 -176.3(11) . . . . ?
C95 N28 C86 N29 -84.7(11) . . . . ?
C95 N28 C85 O29 -173.1(9) . . . . ?
C95 N28 C85 N27 5.9(10) . . . . ?
C95 N31 C89 N38 85.4(11) . . . . ?
C95 N31 C90 O31 176.6(9) . . . . ?
C95 N31 C90 N32 -1.2(11) . . . . ?
N5 C45 C46 C47 -1.4(17) . . . . ?
N5 C49 C48 C47 -2.1(17) . . . . ?
N5 C44 C41 C42 102.4(12) . . . . ?
N5 C44 C41 C40 -73.7(15) . . . . ?
C22 C23 C24 C25 -0.7(14) . . . . ?
C22 C23 C26 N3 -78.0(12) . . . . ?
C22 C21 C20 C19 175.1(8) . . . . ?
C22 C21 C20 C25 -1.2(14) . . . . ?
N6 C53 C54 C50 0.1(19) . . . . ?
C21 C20 C25 C24 2.9(14) . . . . ?
C37 C38 C43 C42 179.0(10) . . . . ?
C37 C38 C39 C40 179.1(11) . . . . ?
C20 C25 C24 C23 -2.0(15) . . . . ?
C89 N38 C79 O26 -13.6(15) . . . . ?
C89 N38 C79 N37 163.7(8) . . . . ?
C89 N38 C101 N29 84.1(10) . . . . ?
C89 N38 C101 C102 -163.6(8) . . . . ?
C89 N31 C95 N28 -79.3(11) . . . . ?
C89 N31 C95 C96 167.5(8) . . . . ?
C89 N31 C90 O31 7.3(15) . . . . ?
C89 N31 C90 N32 -170.5(8) . . . . ?
C1 C2 C3 C4 179.2(10) . . . . ?
C1 C2 C7 C6 -178.0(9) . . . . ?
C97 N26 C83 O28 -174.7(9) . . . . ?
C97 N26 C83 N25 5.7(10) . . . . ?
C97 N26 C84 N27 -86.5(10) . . . . ?
C97 N33 C92 O32 175.5(10) . . . . ?
C97 N33 C92 N34 -4.6(12) . . . . ?
C97 N33 C91 N32 77.0(11) . . . . ?
N9 C73 C74 N10 -0.1(12) . . . . ?
N9 C73 C74 N19 118.1(10) . . . . ?
C79 N38 C89 N31 115.3(10) . . . . ?
C79 N38 C101 N29 -116.2(9) . . . . ?
C79 N38 C101 C102 -3.9(10) . . . . ?
C79 N37 C80 N23 -112.0(11) . . . . ?
C79 N37 C102 N30 111.8(9) . . . . ?
C79 N37 C102 C101 0.3(11) . . . . ?
C86 N28 C95 N31 79.8(11) . . . . ?
C86 N28 C95 C96 -166.4(8) . . . . ?
C86 N28 C85 O29 -11.0(15) . . . . ?
C86 N28 C85 N27 168.0(8) . . . . ?
C86 N29 C101 N38 -81.4(11) . . . . ?
C86 N29 C101 C102 167.1(8) . . . . ?
C86 N29 C87 O30 5.8(15) . . . . ?
C86 N29 C87 N30 -169.0(8) . . . . ?
C50 C51 C52 N6 -5.5(18) . . . . ?
C50 C47 C48 C49 -177.1(10) . . . . ?
N7 C55 N8 C56 167.1(10) . . . . ?
N7 C55 N8 C72 6.3(12) . . . . ?
N7 C71 C72 N21 130.9(10) . . . . ?
N7 C71 C72 N8 10.1(12) . . . . ?
C51 C50 C47 C46 -42.5(15) . . . . ?
C51 C50 C47 C48 137.1(11) . . . . ?
C51 C50 C54 C53 -0.3(17) . . . . ?
C81 N23 C80 N37 116.6(11) . . . . ?
C81 N23 C100 N36 -113.9(10) . . . . ?
C81 N23 C100 C99 -1.7(11) . . . . ?
C81 N24 C99 N35 113.4(10) . . . . ?
C81 N24 C99 C100 0.7(11) . . . . ?
C81 N24 C82 N25 -111.8(11) . . . 7_656 ?
N11 C59 N12 C60 165.0(12) . . . . ?
N11 C59 N12 C76 2.8(14) . . . . ?
N11 C75 C76 N17 117.9(10) . . . . ?
N11 C75 C76 N12 -2.1(12) . . . . ?
N13 C77 C78 N14 7.1(12) . . . . ?
N13 C77 C78 N15 126.8(10) . . . . ?
C27 N3 C31 C30 2.4(16) . . . . ?
C27 N3 C26 C23 132.0(10) . . . . ?
C27 C28 C29 C32 -174.7(10) . . . . ?
C27 C28 C29 C30 2.4(17) . . . . ?
C96 N32 C90 O31 -174.0(10) . . . . ?
C96 N32 C90 N31 3.7(11) . . . . ?
C96 N32 C91 N33 -84.2(11) . . . . ?
C96 N27 C85 O29 174.4(9) . . . . ?
C96 N27 C85 N28 -4.6(11) . . . . ?
C96 N27 C84 N26 79.1(11) . . . . ?
C90 N31 C95 N28 111.7(9) . . . . ?
C90 N31 C95 C96 -1.5(10) . . . . ?
C90 N31 C89 N38 -106.8(10) . . . . ?
C90 N32 C96 N27 -114.9(9) . . . . ?
C90 N32 C96 C95 -4.4(10) . . . . ?
C90 N32 C91 N33 120.2(9) . . . . ?
C38 C43 C42 C41 2.1(18) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C6 C5 C4 C3 0.1(15) . . . . ?
C6 C5 C8 N1 80.8(12) . . . . ?
N18 C75 C76 N17 -1.5(13) . . . . ?
N18 C75 C76 N12 -121.5(10) . . . . ?
C45 N5 C49 C48 -0.2(16) . . . . ?
C45 N5 C44 C41 91.2(12) . . . . ?
C45 C46 C47 C50 178.8(10) . . . . ?
C45 C46 C47 C48 -0.9(17) . . . . ?
N16 C77 C78 N14 -111.5(10) . . . . ?
N16 C77 C78 N15 8.2(12) . . . . ?
C2 C3 C4 C5 -1.3(16) . . . . ?
C3 C2 C7 C6 -0.1(15) . . . . ?
C98 N34 C92 O32 -176.5(11) . . . . ?
C98 N34 C92 N33 3.6(12) . . . . ?
C98 N25 C83 N26 -7.3(11) . . . . ?
C98 N25 C83 O28 173.1(9) . . . . ?
C28 C29 C32 C33 24.4(16) . . . . ?
C28 C29 C32 C36 -159.5(12) . . . . ?
C28 C29 C30 C31 -4.0(17) . . . . ?
C94 N35 C93 N34 115.2(11) . . . 7_656 ?
C94 N35 C99 N24 -114.9(10) . . . . ?
C94 N35 C99 C100 -2.7(12) . . . . ?
C94 N36 C100 N23 116.3(10) . . . . ?
C94 N36 C100 C99 3.6(11) . . . . ?
C94 N36 C88 N30 -118.2(11) . . . . ?
C83 N26 C97 N33 -114.2(8) . . . . ?
C83 N26 C97 C98 -2.0(10) . . . . ?
C83 N26 C84 N27 123.3(9) . . . . ?
C83 N25 C98 N34 117.2(9) . . . . ?
C83 N25 C98 C97 5.7(10) . . . . ?
C52 N6 C53 C54 -2.4(18) . . . . ?
C4 C5 C6 C7 1.0(14) . . . . ?
C4 C5 C8 N1 -103.0(12) . . . . ?
C80 N23 C81 O27 -13.4(17) . . . . ?
C80 N23 C81 N24 164.3(9) . . . . ?
C80 N23 C100 N36 84.3(12) . . . . ?
C80 N23 C100 C99 -163.4(9) . . . . ?
C80 N37 C79 N38 -172.3(8) . . . . ?
C80 N37 C79 O26 5.0(16) . . . . ?
C80 N37 C102 N30 -79.0(12) . . . . ?
C80 N37 C102 C101 169.4(9) . . . . ?
C29 C32 C33 C34 176.3(11) . . . . ?
C29 C32 C36 C35 -174.7(12) . . . . ?
C8 N1 C13 C12 -174.4(9) . . . . ?
C8 N1 C9 C10 175.6(12) . . . . ?
C8 C5 C6 C7 177.2(9) . . . . ?
C8 C5 C4 C3 -176.0(9) . . . . ?
C93 N35 C94 O33 -14.6(18) . . . . ?
C93 N35 C94 N36 166.8(9) . . . . ?
C93 N35 C99 N24 83.8(12) . . . . ?
C93 N35 C99 C100 -163.9(9) . . . . ?
C93 N34 C98 N25 81.5(12) 7_656 . . . ?
C93 N34 C98 C97 -168.1(9) 7_656 . . . ?
C93 N34 C92 O32 -9.6(18) 7_656 . . . ?
C93 N34 C92 N33 170.4(9) 7_656 . . . ?
C46 C47 C48 C49 2.5(16) . . . . ?
C99 N35 C94 O33 -176.5(12) . . . . ?
C99 N35 C94 N36 4.9(12) . . . . ?
C99 N35 C93 N34 -84.9(13) . . . 7_656 ?
C99 N24 C81 O27 176.0(10) . . . . ?
C99 N24 C81 N23 -1.7(12) . . . . ?
C99 N24 C82 N25 80.3(13) . . . 7_656 ?
C43 C38 C39 C40 -0.5(18) . . . . ?
C43 C42 C41 C44 -177.1(11) . . . . ?
C43 C42 C41 C40 -0.9(18) . . . . ?
C101 N38 C89 N31 -87.1(11) . . . . ?
C101 N38 C79 O26 -173.1(9) . . . . ?
C101 N38 C79 N37 4.2(11) . . . . ?
C101 N29 C86 N28 82.7(11) . . . . ?
C101 N29 C87 O30 174.8(10) . . . . ?
C101 N29 C87 N30 0.0(11) . . . . ?
C47 C50 C51 C52 179.0(10) . . . . ?
C47 C50 C54 C53 -176.6(11) . . . . ?
C55 N7 C71 N22 105.9(13) . . . . ?
C55 N7 C71 C72 -7.2(13) . . . . ?
C55 N7 C62 N15 -108.5(13) . . . 5_656 ?
C55 N8 C56 N9 121.3(11) . . . . ?
C55 N8 C72 N21 -123.6(14) . . . . ?
C55 N8 C72 C71 -10.4(12) . . . . ?
C59 N11 C58 N10 -110.9(13) . . . . ?
C59 N11 C75 N18 114.2(13) . . . . ?
C59 N11 C75 C76 4.0(13) . . . . ?
C59 N12 C60 N13 121.3(14) . . . . ?
C59 N12 C76 N17 -112.9(12) . . . . ?
C59 N12 C76 C75 -0.2(13) . . . . ?
C85 N28 C95 N31 -118.7(9) . . . . ?
C85 N28 C95 C96 -4.8(10) . . . . ?
C85 N28 C86 N29 115.6(10) . . . . ?
C85 N27 C96 N32 111.8(9) . . . . ?
C85 N27 C96 C95 1.5(10) . . . . ?
C85 N27 C84 N26 -115.2(9) . . . . ?
C49 N5 C45 C46 1.9(16) . . . . ?
C49 N5 C44 C41 -83.3(12) . . . . ?
C92 N33 C97 N26 116.6(9) . . . . ?
C92 N33 C97 C98 3.7(10) . . . . ?
C92 N33 C91 N32 -126.2(10) . . . . ?
C92 N34 C98 N25 -111.7(10) . . . . ?
C92 N34 C98 C97 -1.2(11) . . . . ?
N22 C71 C72 N21 10.9(12) . . . . ?
N22 C71 C72 N8 -109.9(10) . . . . ?
C24 C23 C22 C21 2.4(14) . . . . ?
C24 C23 C26 N3 104.9(11) . . . . ?
C91 N33 C97 N26 -84.4(10) . . . . ?
C91 N33 C97 C98 162.7(8) . . . . ?
C91 N33 C92 O32 16.6(16) . . . . ?
C91 N33 C92 N34 -163.5(9) . . . . ?
C91 N32 C96 N27 88.1(10) . . . . ?
C91 N32 C96 C95 -161.4(8) . . . . ?
C91 N32 C90 O31 -15.9(15) . . . . ?
C91 N32 C90 N31 161.8(8) . . . . ?
C31 N3 C27 C28 -4.0(15) . . . . ?
C31 N3 C26 C23 -53.1(13) . . . . ?
C11 C12 C13 N1 -0.8(17) . . . . ?
C11 C10 C9 N1 -1(2) . . . . ?
C11 C14 C15 C16 174.8(11) . . . . ?
C11 C14 C18 C17 -174.1(13) . . . . ?
C87 N29 C86 N28 -109.3(10) . . . . ?
C87 N29 C101 N38 109.5(9) . . . . ?
C87 N29 C101 C102 -2.0(11) . . . . ?
C87 N30 C88 N36 117.1(11) . . . . ?
C87 N30 C102 N37 -115.9(9) . . . . ?
C87 N30 C102 C101 -3.2(11) . . . . ?
C32 C29 C30 C31 173.1(10) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C32 C36 C35 N4 -3(2) . . . . ?
C7 C2 C3 C4 1.3(16) . . . . ?
C12 C11 C10 C9 4.6(19) . . . . ?
C12 C11 C14 C15 -159.4(11) . . . . ?
C12 C11 C14 C18 18.5(17) . . . . ?
C42 C41 C40 C39 -1.1(19) . . . . ?
C84 N26 C97 N33 92.8(9) . . . . ?
C84 N26 C97 C98 -155.0(8) . . . . ?
C84 N26 C83 O28 -22.2(14) . . . . ?
C84 N26 C83 N25 158.2(8) . . . . ?
C84 N27 C96 N32 -81.3(11) . . . . ?
C84 N27 C96 C95 168.3(8) . . . . ?
C84 N27 C85 O29 7.4(15) . . . . ?
C84 N27 C85 N28 -171.6(8) . . . . ?
C82 N24 C81 O27 6.9(16) . . . . ?
C82 N24 C81 N23 -170.9(9) . . . . ?
C82 N24 C99 N35 -77.6(12) . . . . ?
C82 N24 C99 C100 169.7(9) . . . . ?
C82 N25 C98 N34 -87.0(11) 7_656 . . . ?
C82 N25 C98 C97 161.5(8) 7_656 . . . ?
C82 N25 C83 N26 -162.6(8) 7_656 . . . ?
C82 N25 C83 O28 17.8(15) 7_656 . . . ?
C53 N6 C52 C51 5.4(18) . . . . ?
C100 N23 C81 O27 -175.6(11) . . . . ?
C100 N23 C81 N24 2.1(12) . . . . ?
C100 N23 C80 N37 -83.4(13) . . . . ?
C100 N36 C94 N35 -5.3(12) . . . . ?
C100 N36 C94 O33 176.1(11) . . . . ?
C100 N36 C88 N30 80.4(14) . . . . ?
C30 C29 C32 C33 -152.6(11) . . . . ?
C30 C29 C32 C36 23.4(16) . . . . ?
C54 C50 C51 C52 2.7(16) . . . . ?
C54 C50 C47 C46 133.7(12) . . . . ?
C54 C50 C47 C48 -46.6(16) . . . . ?
N20 C73 C74 N10 -120.7(10) . . . . ?
N20 C73 C74 N19 -2.6(12) . . . . ?
C88 N36 C94 N35 -168.6(9) . . . . ?
C88 N36 C94 O33 12.8(18) . . . . ?
C88 N36 C100 N23 -80.9(12) . . . . ?
C88 N36 C100 C99 166.4(9) . . . . ?
C88 N30 C87 N29 162.9(9) . . . . ?
C88 N30 C87 O30 -12.1(15) . . . . ?
C88 N30 C102 N37 84.2(12) . . . . ?
C88 N30 C102 C101 -163.1(9) . . . . ?
C44 N5 C45 C46 -172.6(10) . . . . ?
C44 N5 C49 C48 174.1(10) . . . . ?
C44 C41 C40 C39 175.0(12) . . . . ?
C56 N9 C57 O19 14.2(19) . . . . ?
C56 N9 C57 N10 -164.4(11) . . . . ?
C56 N9 C73 N20 -87.0(15) . . . . ?
C56 N9 C73 C74 160.8(11) . . . . ?
C56 N8 C72 N21 75.1(16) . . . . ?
C56 N8 C72 C71 -171.7(10) . . . . ?
N2 C17 C18 C14 -5(2) . . . . ?
C102 N37 C79 N38 -2.7(11) . . . . ?
C102 N37 C79 O26 174.7(10) . . . . ?
C102 N37 C80 N23 79.6(13) . . . . ?
C102 N30 C87 N29 2.1(11) . . . . ?
C102 N30 C87 O30 -172.9(9) . . . . ?
C102 N30 C88 N36 -84.6(13) . . . . ?
C26 N3 C27 C28 170.9(10) . . . . ?
C26 N3 C31 C30 -172.4(10) . . . . ?
C26 C23 C22 C21 -174.8(9) . . . . ?
C26 C23 C24 C25 176.5(9) . . . . ?
C13 N1 C8 C5 -52.8(14) . . . . ?
C13 N1 C9 C10 -3.2(19) . . . . ?
C10 C11 C12 C13 -3.6(16) . . . . ?
C10 C11 C14 C15 18.2(17) . . . . ?
C10 C11 C14 C18 -163.9(13) . . . . ?
C14 C11 C12 C13 174.2(10) . . . . ?
C14 C11 C10 C9 -173.0(12) . . . . ?
C14 C15 C16 N2 3(2) . . . . ?
C63 N16 C77 N13 -124.0(13) . . . . ?
C63 N16 C77 C78 -12.4(13) . . . . ?
C63 N16 C64 N17 133.2(12) . . . . ?
C63 N15 C78 N14 109.3(14) . . . . ?
C63 N15 C78 C77 -1.8(13) . . . . ?
C9 N1 C8 C5 128.4(11) . . . . ?
C9 N1 C13 C12 4.3(16) . . . . ?
C61 N14 C78 N15 -120.2(13) . . . . ?
C61 N14 C78 C77 -8.5(12) . . . . ?
C61 N14 C70 N22 127.8(12) . . . 5_656 ?
C61 N13 C60 N12 -115.8(13) . . . . ?
C61 N13 C77 N16 107.3(13) . . . . ?
C61 N13 C77 C78 -3.9(13) . . . . ?
C57 N9 C56 N8 -115.6(12) . . . . ?
C57 N9 C73 N20 117.1(13) . . . . ?
C57 N9 C73 C74 4.8(13) . . . . ?
C57 N10 C58 N11 110.6(13) . . . . ?
C57 N10 C74 N19 -115.6(13) . . . . ?
C57 N10 C74 C73 -4.8(13) . . . . ?
C33 C32 C36 C35 1.4(19) . . . . ?
C65 N18 C66 N19 110.7(14) . . . . ?
C65 N18 C75 N11 -114.2(13) . . . . ?
C65 N18 C75 C76 -4.7(14) . . . . ?
C65 N17 C64 N16 -127.7(13) . . . . ?
C65 N17 C76 N12 120.4(12) . . . . ?
C65 N17 C76 C75 7.0(14) . . . . ?
C69 N21 C72 N8 100.0(14) . . . . ?
C69 N21 C72 C71 -12.6(13) . . . . ?
C69 N21 C68 N20 -97.5(16) . . . . ?
C69 N22 C71 N7 -119.2(12) . . . . ?
C69 N22 C71 C72 -6.0(12) . . . . ?
C36 C32 C33 C34 0.2(18) . . . . ?
C71 N7 C55 O18 178.8(10) . . . . ?
C71 N7 C55 N8 0.8(12) . . . . ?
C71 N7 C62 N15 74.3(16) . . . 5_656 ?
C71 N22 C69 O22 -178.7(11) . . . . ?
C71 N22 C69 N21 -1.7(13) . . . . ?
C60 N13 C61 N14 -163.9(10) . . . . ?
C60 N13 C61 O21 15.7(19) . . . . ?
C60 N13 C77 N16 -90.5(14) . . . . ?
C60 N13 C77 C78 158.4(10) . . . . ?
C60 N12 C76 N17 84.3(15) . . . . ?
C60 N12 C76 C75 -163.0(12) . . . . ?
C77 N13 C61 N14 -1.2(13) . . . . ?
C77 N13 C61 O21 178.4(11) . . . . ?
C77 N13 C60 N12 83.3(15) . . . . ?
C77 N16 C63 O25 -172.0(13) . . . . ?
C77 N16 C63 N15 11.8(14) . . . . ?
C77 N16 C64 N17 -80.8(15) . . . . ?
C78 N14 C61 O21 -173.1(11) . . . . ?
C78 N14 C61 N13 6.5(13) . . . . ?
C78 N14 C70 N22 -74.5(16) . . . 5_656 ?
C78 N15 C63 O25 177.8(13) . . . . ?
C78 N15 C63 N16 -5.9(15) . . . . ?
C73 N9 C56 N8 90.6(14) . . . . ?
C73 N9 C57 O19 170.6(11) . . . . ?
C73 N9 C57 N10 -8.0(14) . . . . ?
C73 N20 C67 O23 -175.7(12) . . . . ?
C73 N20 C67 N19 5.0(14) . . . . ?
C73 N20 C68 N21 -77.7(17) . . . . ?
C72 N21 C69 O22 -173.6(11) . . . . ?
C72 N21 C69 N22 9.3(13) . . . . ?
C72 N21 C68 N20 85.6(16) . . . . ?
C72 N8 C56 N9 -80.0(13) . . . . ?
C39 C38 C43 C42 -1.4(17) . . . . ?
C67 N19 C66 N18 -108.8(14) . . . . ?
C67 N19 C74 N10 116.5(13) . . . . ?
C67 N19 C74 C73 5.8(13) . . . . ?
C67 N20 C73 N9 -114.6(13) . . . . ?
C67 N20 C73 C74 -1.3(13) . . . . ?
C67 N20 C68 N21 114.6(15) . . . . ?
C62 N7 C55 O18 1.2(18) . . . . ?
C62 N7 C55 N8 -176.8(10) . . . . ?
C62 N7 C71 N22 -76.6(15) . . . . ?
C62 N7 C71 C72 170.3(11) . . . . ?
C62 N15 C63 O25 17(2) 5_656 . . . ?
C62 N15 C63 N16 -167.2(12) 5_656 . . . ?
C62 N15 C78 N14 -89.0(15) 5_656 . . . ?
C62 N15 C78 C77 159.9(12) 5_656 . . . ?
C58 N11 C59 O20 4.3(19) . . . . ?
C58 N11 C59 N12 -174.7(10) . . . . ?
C58 N11 C75 N18 -75.5(16) . . . . ?
C58 N11 C75 C76 174.3(10) . . . . ?
C58 N10 C57 O19 -11(2) . . . . ?
C58 N10 C57 N9 167.7(11) . . . . ?
C58 N10 C74 N19 85.2(15) . . . . ?
C58 N10 C74 C73 -164.0(11) . . . . ?
C66 N18 C65 O24 -17(2) . . . . ?
C66 N18 C65 N17 168.0(12) . . . . ?
C66 N18 C75 N11 86.1(15) . . . . ?
C66 N18 C75 C76 -164.4(11) . . . . ?
C66 N19 C67 O23 4(2) . . . . ?
C66 N19 C67 N20 -176.6(12) . . . . ?
C66 N19 C74 N10 -73.9(16) . . . . ?
C66 N19 C74 C73 175.5(11) . . . . ?
C70 N14 C61 O21 -12.7(18) . . . . ?
C70 N14 C61 N13 166.9(11) . . . . ?
C70 N14 C78 N15 81.1(16) . . . . ?
C70 N14 C78 C77 -167.2(11) . . . . ?
C70 N22 C69 O22 -24.4(19) 5_656 . . . ?
C70 N22 C69 N21 152.6(11) 5_656 . . . ?
C70 N22 C71 N7 88.0(15) 5_656 . . . ?
C70 N22 C71 C72 -158.8(12) 5_656 . . . ?
C34 N4 C35 C36 2(2) . . . . ?
C15 C14 C18 C17 4(2) . . . . ?
C17 N2 C16 C15 -4(2) . . . . ?
C18 C14 C15 C16 -3.3(18) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C75 N11 C59 O20 174.5(12) . . . . ?
C75 N11 C59 N12 -4.4(14) . . . . ?
C75 N11 C58 N10 79.8(14) . . . . ?
C75 N18 C65 O24 -175.8(12) . . . . ?
C75 N18 C65 N17 9.2(15) . . . . ?
C75 N18 C66 N19 -91.9(15) . . . . ?
C74 N10 C57 O19 -170.5(12) . . . . ?
C74 N10 C57 N9 8.0(14) . . . . ?
C74 N10 C58 N11 -92.1(14) . . . . ?
C74 N19 C67 O23 173.8(12) . . . . ?
C74 N19 C67 N20 -6.8(14) . . . . ?
C74 N19 C66 N18 82.6(16) . . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C64 N16 C63 N15 161.0(11) . . . . ?
C64 N16 C77 N13 87.7(16) . . . . ?
C64 N16 C77 C78 -160.6(11) . . . . ?
C64 N17 C65 O24 21(2) . . . . ?
C64 N17 C65 N18 -163.9(11) . . . . ?
C64 N17 C76 N12 -86.5(15) . . . . ?
C64 N17 C76 C75 160.0(12) . . . . ?
C16 N2 C17 C18 4(2) . . . . ?
C76 N17 C65 O24 174.8(12) . . . . ?
C76 N17 C65 N18 -10.2(14) . . . . ?
C76 N17 C64 N16 81.5(16) . . . . ?
C76 N12 C60 N13 -78.6(17) . . . . ?
C68 N21 C69 O22 9.1(19) . . . . ?
C68 N21 C69 N22 -168.0(11) . . . . ?
C68 N21 C72 N8 -82.7(16) . . . . ?
C68 N21 C72 C71 164.6(11) . . . . ?
C68 N20 C73 N9 76.8(16) . . . . ?
C68 N20 C73 C74 -169.9(12) . . . . ?
C68 N20 C67 O23 -7(2) . . . . ?
C68 N20 C67 N19 173.8(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.990 0.250 1093.1 247.5 ?
2 0.000 -0.010 0.750 1093.1 247.0 ?
3 0.188 0.331 0.188 54.7 26.4 ?
4 0.188 0.669 0.688 54.7 30.1 ?
5 0.500 -0.353 0.750 1093.1 247.0 ?
6 0.500 0.161 0.250 1093.1 247.5 ?
7 0.312 0.169 0.812 54.7 28.3 ?
8 0.312 0.831 0.312 54.7 24.7 ?
9 0.688 0.169 0.688 54.7 30.1 ?
10 0.688 0.831 0.188 54.7 26.4 ?
11 0.812 0.331 0.312 54.7 24.7 ?
12 0.812 0.669 0.812 54.7 28.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_270K_B1 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16A . Please Check
D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_270K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_270K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.98Ang From O7 -2.59 eA-3
RESPONSE: The residual electron density 1.98 angstrom from O7 is low and is not 
in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_270K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.71 eA-3 
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_290K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218703'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.184(3)
_cell_length_b                   17.1664(12)
_cell_length_c                   36.104(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.911(2)
_cell_angle_gamma                90
_cell_volume                     24869(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7610.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128306
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18817
_reflns_number_total             28210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.620
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28210
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+420.1731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Riding coordinates:
 O17(H17A,H17B), O16(H16A,H16B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C98(H98), C96(H96), C99(H99), C100(H100), C101(H101), C78(H78),
 C102(H102), C77(H77), C71(H71), C75(H75), C72(H72), C73(H73), C74(H74),
 C76(H76), C95(H95)
3.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C84(H84A,H84B),
 C88(H88A,H88B), C44(H44A,H44B), C56(H56A,H56B), C82(H82A,H82B), C26(H26A,H26B),
  C60(H60A,H60B), C91(H91A,H91B), C66(H66A,H66B), C64(H64A,H64B), C62(H62A,
 H62B), C70(H70A,H70B), C58(H58A,H58B), C68(H68A,H68B), C89(H89A,H89B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C49(H49), C3(H3), C45(H45), C6(H6), C43(H43), C42(H42),
 C52(H52), C46(H46), C21(H21), C28(H28), C7(H7), C53(H53), C31(H31), C12(H12),
 C51(H51), C30(H30), C24(H24), C27(H27), C9(H9), C13(H13), C54(H54), C10(H10),
 C48(H48), C36(H36), C33(H33), C34(H34), C39(H39), C40(H40), C15(H15), C35(H35),
  C18(H18), C17(H17), C16(H16), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.66982(2) 0.63847(2) 0.65677(2) 0.02687(9) Uani 1 1 d . . . . .
U2 U 0.65677(2) 0.43332(2) 0.70830(2) 0.02774(9) Uani 1 1 d . . . . .
U3 U 0.59117(2) 0.58140(2) 0.63849(2) 0.04202(11) Uani 1 1 d . . . . .
O17 O 0.5394(2) 0.5457(6) 0.6349(4) 0.082(3) Uani 1 1 d . U . . .
H17A H 0.527350 0.585790 0.628129 0.123 Uiso 1 1 d R U . . .
H17B H 0.545470 0.532420 0.661599 0.123 Uiso 1 1 d R U . . .
O7 O 0.64347(14) 0.5434(3) 0.6672(2) 0.0358(15) Uani 1 1 d . . . . .
O8 O 0.61257(15) 0.6649(4) 0.6127(2) 0.0391(16) Uani 1 1 d . . . . .
O12 O 0.71790(15) 0.5616(4) 0.7170(2) 0.0375(15) Uani 1 1 d . . . . .
O13 O 0.70672(16) 0.4374(4) 0.7164(2) 0.0385(15) Uani 1 1 d . . . . .
O14 O 0.68727(17) 0.3159(4) 0.7586(2) 0.0397(16) Uani 1 1 d . . . . .
O6 O 0.60620(17) 0.6385(4) 0.6884(3) 0.0483(18) Uani 1 1 d . . . . .
O3 O 0.63925(17) 0.3708(4) 0.6598(2) 0.0429(17) Uani 1 1 d . . . . .
O10 O 0.65875(16) 0.7533(4) 0.6115(2) 0.0384(16) Uani 1 1 d . . . . .
O1 O 0.66754(18) 0.5841(4) 0.6130(2) 0.0407(16) Uani 1 1 d . . . . .
O4 O 0.67691(18) 0.4895(4) 0.7592(2) 0.0428(17) Uani 1 1 d . . . . .
O15 O 0.64062(17) 0.3504(4) 0.7480(2) 0.0416(17) Uani 1 1 d . . . . .
O9 O 0.60337(17) 0.4681(4) 0.6820(3) 0.054(2) Uani 1 1 d . . . . .
O16 O 0.72335(17) 0.6958(5) 0.6816(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 0.730234 0.673137 0.667608 0.082 Uiso 1 1 d R U . . .
H16B H 0.738404 0.685437 0.710268 0.082 Uiso 1 1 d R U . . .
O2 O 0.67460(18) 0.6953(4) 0.7015(2) 0.0382(15) Uani 1 1 d . . . . .
O18 O 0.54885(17) 0.6856(4) 0.5957(3) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.5722(2) 0.5263(4) 0.5865(3) 0.060(2) Uani 1 1 d . . . . .
O29 O 0.80053(17) 1.3497(4) 0.3964(2) 0.0425(17) Uani 1 1 d . . . . .
C19 C 0.72860(18) 0.4924(4) 0.7281(2) 0.0167(14) Uani 1 1 d . U . . .
C22 C 0.8069(2) 0.3809(5) 0.8003(3) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.815037 0.335940 0.818251 0.045 Uiso 1 1 calc R U . . .
O23 O 0.4399(2) 0.9535(6) 0.6130(3) 0.066(2) Uani 1 1 d . . . . .
N28 N 0.79275(19) 1.2200(4) 0.3741(3) 0.0329(17) Uani 1 1 d . . . . .
N26 N 0.7058(2) 1.3808(4) 0.3260(3) 0.0346(18) Uani 1 1 d . . . . .
N32 N 0.7121(2) 1.1907(4) 0.3148(3) 0.0332(17) Uani 1 1 d . . . . .
O26 O 0.72432(19) 1.5454(4) 0.5614(3) 0.0498(19) Uani 1 1 d . . . . .
O11 O 0.6147(2) 0.7200(5) 0.5418(3) 0.065(2) Uani 1 1 d . . . . .
N35 N 0.6151(2) 1.3977(5) 0.3497(3) 0.045(2) Uani 1 1 d . . . . .
N33 N 0.66777(19) 1.2723(5) 0.2998(3) 0.0355(18) Uani 1 1 d . . . . .
N1 N 0.6621(2) 1.0890(4) 0.4935(3) 0.0375(19) Uani 1 1 d . . . . .
O32 O 0.6331(2) 1.2079(4) 0.3117(3) 0.057(2) Uani 1 1 d . . . . .
O22 O 0.4191(2) 0.8381(5) 0.5172(4) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.6820(3) 0.0637(5) 0.9115(3) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.88695(19) 0.4090(5) 0.8671(3) 0.0380(19) Uani 1 1 d . . . . .
N34 N 0.6341(2) 1.3432(5) 0.3071(3) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.7759(4) 1.2119(9) 0.4523(6) 0.087(5) Uani 1 1 d . . . . .
O31 O 0.70885(19) 1.0723(4) 0.3421(3) 0.0499(19) Uani 1 1 d . . . . .
N24 N 0.6529(2) 1.5080(5) 0.3754(3) 0.041(2) Uani 1 1 d . . . . .
N18 N 0.5120(3) 1.0934(6) 0.6757(4) 0.061(3) Uani 1 1 d . . . . .
N17 N 0.5195(3) 1.1955(7) 0.6445(4) 0.068(3) Uani 1 1 d . . . . .
N12 N 0.5778(2) 1.1566(6) 0.6830(4) 0.064(3) Uani 1 1 d . . . . .
O27 O 0.6976(2) 1.5654(5) 0.4414(3) 0.061(2) Uani 1 1 d . . . . .
N37 N 0.6683(2) 1.5114(5) 0.5129(3) 0.0371(18) Uani 1 1 d . . . . .
N11 N 0.5700(2) 1.0534(6) 0.7129(4) 0.057(3) Uani 1 1 d . . . . .
N31 N 0.7556(2) 1.1097(4) 0.3494(3) 0.0352(18) Uani 1 1 d . . . . .
N30 N 0.6323(2) 1.3980(5) 0.4881(3) 0.046(2) Uani 1 1 d . . . . .
O30 O 0.6326(2) 1.2655(4) 0.4998(3) 0.056(2) Uani 1 1 d . . . . .
O19 O 0.58109(19) 0.8505(5) 0.6873(3) 0.060(2) Uani 1 1 d . . . . .
N38 N 0.7001(2) 1.4630(5) 0.5846(3) 0.0356(18) Uani 1 1 d . . . . .
N23 N 0.6512(2) 1.5247(5) 0.4351(3) 0.043(2) Uani 1 1 d . . . . .
N25 N 0.6742(2) 1.4494(5) 0.3375(3) 0.0400(19) Uani 1 1 d . . . . .
N29 N 0.6621(2) 1.3532(5) 0.5600(3) 0.0367(18) Uani 1 1 d . . . . .
O20 O 0.61040(19) 1.0511(5) 0.7010(3) 0.064(2) Uani 1 1 d . . . . .
O28 O 0.73006(19) 1.4799(4) 0.3800(3) 0.0509(19) Uani 1 1 d . . . . .
N6 N 0.7285(3) 0.2435(6) 1.1165(3) 0.054(2) Uani 1 1 d . . . . .
O24 O 0.4662(2) 1.1484(5) 0.6093(3) 0.067(2) Uani 1 1 d . . . . .
N27 N 0.74990(19) 1.3011(4) 0.3360(3) 0.0352(18) Uani 1 1 d . . . . .
N36 N 0.6145(2) 1.4133(5) 0.4099(3) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.6656(2) 0.3040(5) 0.7651(3) 0.033(2) Uani 1 1 d . . . . .
O33 O 0.6043(2) 1.2906(5) 0.3782(3) 0.061(2) Uani 1 1 d . . . . .
C97 C 0.6728(2) 1.3516(5) 0.2915(3) 0.0303(19) Uani 1 1 d . . . . .
H97 H 0.666672 1.357639 0.260221 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7622(2) 0.4711(5) 0.7533(3) 0.0304(19) Uani 1 1 d . . . . .
N14 N 0.4272(2) 0.7240(6) 0.4333(4) 0.061(3) Uani 1 1 d . . . . .
N7 N 0.4933(2) 0.6584(6) 0.5426(4) 0.054(3) Uani 1 1 d . . . . .
N9 N 0.5315(2) 0.8084(6) 0.6702(4) 0.058(3) Uani 1 1 d . . . . .
N16 N 0.4783(2) 0.7206(6) 0.4083(4) 0.057(3) Uani 1 1 d . . . . .
N13 N 0.4211(2) 0.7590(6) 0.3695(4) 0.068(3) Uani 1 1 d . . . . .
N15 N 0.4815(3) 0.6691(6) 0.4665(4) 0.063(3) Uani 1 1 d . . . . .
C25 C 0.7837(2) 0.5165(6) 0.7497(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.776218 0.563262 0.733440 0.043 Uiso 1 1 calc R U . . .
O25 O 0.5303(2) 0.7006(6) 0.4780(4) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.6367(3) 0.7676(6) 0.5687(4) 0.042(2) Uani 1 1 d . . . . .
C80 C 0.6593(3) 1.5622(5) 0.4756(3) 0.043(2) Uani 1 1 d . . . . .
H80A H 0.640386 1.593411 0.467531 0.051 Uiso 1 1 calc R U . . .
H80B H 0.677745 1.597576 0.486492 0.051 Uiso 1 1 calc R U . . .
C98 C 0.6505(2) 1.4002(6) 0.2978(3) 0.035(2) Uani 1 1 d . . . . .
H98 H 0.634439 1.431141 0.270184 0.042 Uiso 1 1 calc R U . . .
O21 O 0.3905(2) 0.8246(5) 0.3882(4) 0.077(3) Uani 1 1 d . . . . .
N4 N 1.0240(3) 0.4899(8) 1.0963(4) 0.072(3) Uani 1 1 d . . . . .
C81 C 0.6705(3) 1.5352(6) 0.4204(4) 0.043(2) Uani 1 1 d . . . . .
C49 C 0.7143(3) 0.0757(6) 0.9446(4) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.729691 0.060607 0.939519 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6128(3) 0.8695(6) 0.5064(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.595677 0.835126 0.486167 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6596(3) 0.0842(7) 0.9178(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.637145 0.074448 0.894857 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9667(2) 0.4538(6) 1.0073(3) 0.040(2) Uani 1 1 d . . . . .
C96 C 0.7361(2) 1.2291(5) 0.3099(3) 0.033(2) Uani 1 1 d . . . . .
H96 H 0.727139 1.235733 0.277346 0.040 Uiso 1 1 calc R U . . .
C83 C 0.7052(3) 1.4414(5) 0.3502(3) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.6667(2) 0.2317(5) 0.7910(3) 0.034(2) Uani 1 1 d . . . . .
C86 C 0.8283(2) 1.2006(6) 0.4024(4) 0.040(2) Uani 1 1 d . . . . .
H86A H 0.833382 1.177281 0.382929 0.048 Uiso 1 1 calc R U . . .
H86B H 0.841221 1.248070 0.415517 0.048 Uiso 1 1 calc R U . . .
C93 C 0.6064(3) 1.3615(7) 0.3069(4) 0.045(3) Uani 1 1 d . . . . .
H93A H 0.594064 1.313993 0.301481 0.054 Uiso 1 1 calc R U . . .
H93B H 0.591761 1.396457 0.281235 0.054 Uiso 1 1 calc R U . . .
C90 C 0.7239(2) 1.1184(5) 0.3365(3) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.6633(3) 0.9739(6) 0.5673(4) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.679868 1.008965 0.588010 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6913(3) 0.1783(6) 0.8067(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.707308 0.185386 0.801756 0.055 Uiso 1 1 calc R U . . .
C99 C 0.6201(3) 1.4805(6) 0.3577(4) 0.042(2) Uani 1 1 d . . . . .
H99 H 0.602603 1.510401 0.330570 0.050 Uiso 1 1 calc R U . . .
C50 C 0.7127(3) 0.1738(6) 1.0365(4) 0.043(2) Uani 1 1 d . . . . .
C79 C 0.7002(2) 1.5099(6) 0.5536(3) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.6381(3) 1.0767(6) 0.5046(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.615772 1.087960 0.477148 0.049 Uiso 1 1 calc R U . . .
H8B H 0.643183 1.113561 0.528402 0.049 Uiso 1 1 calc R U . . .
C42 C 0.6922(3) 0.1133(6) 0.8299(4) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.708980 0.076441 0.840814 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6377(2) 0.8459(5) 0.5522(3) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.7051(3) 0.2704(7) 1.0760(5) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.694205 0.315281 1.074866 0.067 Uiso 1 1 calc R U . . .
C46 C 0.6694(3) 0.1198(7) 0.9581(4) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.653315 0.134424 0.961816 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7740(2) 0.4025(5) 0.7787(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.759996 0.371196 0.781111 0.039 Uiso 1 1 calc R U . . .
C94 C 0.6107(3) 1.3590(7) 0.3790(4) 0.047(3) Uani 1 1 d . . . . .
C28 C 0.9322(3) 0.3614(6) 0.9402(4) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.945889 0.320362 0.958796 0.058 Uiso 1 1 calc R U . . .
C87 C 0.6428(3) 1.3316(6) 0.5152(4) 0.042(2) Uani 1 1 d . . . . .
C85 C 0.7825(2) 1.2948(5) 0.3717(3) 0.033(2) Uani 1 1 d . . . . .
C100 C 0.6190(3) 1.4915(7) 0.3998(4) 0.047(3) Uani 1 1 d . . . . .
H100 H 0.600704 1.525840 0.392137 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6623(2) 0.8976(5) 0.5817(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.678804 0.882430 0.612049 0.041 Uiso 1 1 calc R U . . .
C101 C 0.6670(3) 1.4351(6) 0.5663(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.659665 1.455540 0.584174 0.046 Uiso 1 1 calc R U . . .
C78 C 0.4465(3) 0.6674(6) 0.4292(5) 0.061(4) Uani 1 1 d . . . . .
H78 H 0.437296 0.614795 0.423942 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7458(3) 0.1805(8) 1.1184(4) 0.059(3) Uani 1 1 d . . . . .
H53 H 0.763194 0.160802 1.147209 0.071 Uiso 1 1 calc R U . . .
C59 C 0.5874(3) 1.0827(7) 0.6994(4) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.7048(3) 1.1273(6) 0.4718(4) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.8908(3) 0.4808(6) 0.8847(4) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.876821 0.521241 0.865841 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7152(3) 1.0894(6) 0.5122(4) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.737532 1.075866 0.533234 0.053 Uiso 1 1 calc R U . . .
C51 C 0.6949(3) 0.2382(6) 1.0348(5) 0.053(3) Uani 1 1 d . . . . .
H51 H 0.676829 0.258293 1.006700 0.063 Uiso 1 1 calc R U . . .
C47 C 0.7025(3) 0.1345(6) 0.9932(4) 0.044(2) Uani 1 1 d . . . . .
C41 C 0.6681(3) 0.1028(6) 0.8372(4) 0.046(3) Uani 1 1 d . . . . .
C29 C 0.9372(2) 0.4362(6) 0.9586(4) 0.042(2) Uani 1 1 d . . . . .
C92 C 0.6435(3) 1.2694(6) 0.3065(4) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.9151(3) 0.4933(6) 0.9301(4) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.916980 0.542283 0.942502 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5206(3) 0.6854(6) 0.5837(5) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.8157(3) 0.4922(6) 0.7701(4) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.829564 0.521738 0.766430 0.052 Uiso 1 1 calc R U . . .
C84 C 0.7321(2) 1.3743(5) 0.3196(4) 0.039(2) Uani 1 1 d . . . . .
H84A H 0.722052 1.379699 0.286872 0.047 Uiso 1 1 calc R U . . .
H84B H 0.747800 1.416642 0.335874 0.047 Uiso 1 1 calc R U . . .
C88 C 0.6049(3) 1.3967(8) 0.4397(4) 0.051(3) Uani 1 1 d . . . . .
H88A H 0.588500 1.434660 0.433803 0.061 Uiso 1 1 calc R U . . .
H88B H 0.594551 1.345692 0.431908 0.061 Uiso 1 1 calc R U . . .
C27 C 0.9068(3) 0.3496(6) 0.8941(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.903321 0.300151 0.881399 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6504(3) 1.1215(7) 0.4524(4) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.627675 1.131533 0.431466 0.068 Uiso 1 1 calc R U . . .
C44 C 0.6703(3) 0.0339(6) 0.8651(4) 0.054(3) Uani 1 1 d . . . . .
H44A H 0.648616 0.009494 0.849606 0.065 Uiso 1 1 calc R U . . .
H44B H 0.685828 -0.004433 0.868537 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5340(3) 0.7294(7) 0.6590(4) 0.054(3) Uani 1 1 d . . . . .
H56A H 0.530317 0.694155 0.676531 0.065 Uiso 1 1 calc R U . . .
H56B H 0.556528 0.720692 0.668866 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7292(3) 1.1534(7) 0.4634(4) 0.055(3) Uani 1 1 d . . . . .
C102 C 0.6455(3) 1.4695(6) 0.5159(3) 0.039(2) Uani 1 1 d . . . . .
H102 H 0.627606 1.503020 0.510250 0.047 Uiso 1 1 calc R U . . .
C82 C 0.6632(3) 1.5197(6) 0.3464(4) 0.046(3) Uani 1 1 d . . . . .
H82A H 0.681182 1.557461 0.361019 0.055 Uiso 1 1 calc R U . . .
H82B H 0.644703 1.541540 0.317090 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6935(3) 1.0710(6) 0.5225(4) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.701367 1.045730 0.550052 0.055 Uiso 1 1 calc R U . . .
C57 C 0.5578(3) 0.8603(7) 0.6878(4) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.6386(2) 0.9950(5) 0.5211(3) 0.034(2) Uani 1 1 d . . . . .
C77 C 0.4448(3) 0.6967(7) 0.3879(5) 0.062(3) Uani 1 1 d . . . . .
H77 H 0.437515 0.655466 0.364943 0.074 Uiso 1 1 calc R U . . .
C61 C 0.4105(3) 0.7751(7) 0.3959(5) 0.058(3) Uani 1 1 d . . . . .
C67 C 0.4676(3) 0.9232(8) 0.6408(4) 0.053(3) Uani 1 1 d . . . . .
C54 C 0.7384(3) 0.1458(7) 1.0795(4) 0.055(3) Uani 1 1 d . . . . .
H54 H 0.750678 0.102973 1.081839 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8630(2) 0.3964(6) 0.8163(4) 0.047(3) Uani 1 1 d . . . . .
H26A H 0.862187 0.341202 0.809859 0.056 Uiso 1 1 calc R U . . .
H26B H 0.871042 0.423408 0.801153 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6705(3) 1.1400(8) 0.4405(4) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.661579 1.161316 0.411553 0.073 Uiso 1 1 calc R U . . .
C69 C 0.4371(3) 0.7787(8) 0.5332(6) 0.064(4) Uani 1 1 d . . . . .
C60 C 0.4037(3) 0.7865(8) 0.3237(6) 0.077(5) Uani 1 1 d . . . . .
H60A H 0.382988 0.810185 0.314558 0.093 Uiso 1 1 calc R U . . .
H60B H 0.398039 0.742478 0.303364 0.093 Uiso 1 1 calc R U . . .
C48 C 0.7255(3) 0.1096(7) 0.9859(4) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.748255 0.116024 1.008870 0.061 Uiso 1 1 calc R U . . .
C71 C 0.4632(3) 0.6649(7) 0.5397(5) 0.063(4) Uani 1 1 d . . . . .
H71 H 0.451703 0.614715 0.532289 0.075 Uiso 1 1 calc R U . . .
C91 C 0.6767(2) 1.2072(6) 0.2847(4) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.669895 1.217352 0.253707 0.048 Uiso 1 1 calc R U . . .
H91B H 0.664718 1.161545 0.283253 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5002(3) 0.6960(8) 0.4529(5) 0.062(3) Uani 1 1 d . . . . .
C36 C 0.9670(3) 0.5172(9) 1.0310(4) 0.066(4) Uani 1 1 d . . . . .
H36 H 0.948251 0.548504 1.018487 0.080 Uiso 1 1 calc R U . . .
C65 C 0.4957(3) 1.1458(8) 0.6398(4) 0.059(3) Uani 1 1 d . . . . .
C75 C 0.5469(3) 1.1104(8) 0.7095(4) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.552396 1.122256 0.739872 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9956(3) 0.4081(7) 1.0288(4) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.996323 0.365282 1.013606 0.065 Uiso 1 1 calc R U . . .
C34 C 1.0235(3) 0.4283(9) 1.0736(5) 0.070(4) Uani 1 1 d . . . . .
H34 H 1.042407 0.397070 1.088072 0.084 Uiso 1 1 calc R U . . .
C72 C 0.4762(3) 0.6916(7) 0.5871(5) 0.067(4) Uani 1 1 d . . . . .
H72 H 0.473911 0.650546 0.603910 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6427(3) 0.2223(7) 0.7974(4) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.625831 0.259069 0.786130 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6439(3) 0.1572(7) 0.8208(4) 0.057(3) Uani 1 1 d . . . . .
H40 H 0.627713 0.150522 0.825485 0.068 Uiso 1 1 calc R U . . .
C73 C 0.5094(3) 0.8291(8) 0.6808(5) 0.059(3) Uani 1 1 d . . . . .
H73 H 0.509764 0.790194 0.700870 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7197(4) 1.2111(8) 0.4303(4) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.698171 1.231222 0.411434 0.075 Uiso 1 1 calc R U . . .
C66 C 0.4954(4) 1.0441(9) 0.6871(5) 0.074(4) Uani 1 1 d . . . . .
H66A H 0.472426 1.061405 0.670239 0.088 Uiso 1 1 calc R U . . .
H66B H 0.505754 1.049424 0.719892 0.088 Uiso 1 1 calc R U . . .
C74 C 0.5228(3) 0.9085(8) 0.7057(5) 0.064(4) Uani 1 1 d . . . . .
H74 H 0.529139 0.906337 0.737225 0.077 Uiso 1 1 calc R U . . .
N22 N 0.4409(2) 0.7251(6) 0.5096(4) 0.061(3) Uani 1 1 d . . . . .
N21 N 0.4550(2) 0.7573(6) 0.5783(5) 0.068(3) Uani 1 1 d . . . . .
N8 N 0.5104(2) 0.7100(6) 0.6095(4) 0.054(3) Uani 1 1 d . . . . .
N20 N 0.4757(2) 0.8476(6) 0.6417(4) 0.058(3) Uani 1 1 d . . . . .
N19 N 0.4955(3) 0.9621(7) 0.6768(4) 0.064(3) Uani 1 1 d . . . . .
N10 N 0.5518(2) 0.9220(6) 0.7060(3) 0.054(2) Uani 1 1 d . . . . .
C64 C 0.5093(4) 1.2710(9) 0.6193(5) 0.080(4) Uani 1 1 d . . . . .
H64A H 0.485167 1.274505 0.599046 0.096 Uiso 1 1 calc R U . . .
H64B H 0.517814 1.313419 0.641440 0.096 Uiso 1 1 calc R U . . .
C62 C 0.4953(3) 0.6236(8) 0.5084(6) 0.081(5) Uani 1 1 d . . . . .
H62A H 0.483719 0.574014 0.499640 0.097 Uiso 1 1 calc R U . . .
H62B H 0.518497 0.612926 0.522433 0.097 Uiso 1 1 calc R U . . .
C70 C 0.4158(3) 0.7146(8) 0.4606(6) 0.085(5) Uani 1 1 d . . . . .
H70A H 0.406519 0.662698 0.455308 0.102 Uiso 1 1 calc R U . . .
H70B H 0.397999 0.751565 0.450072 0.102 Uiso 1 1 calc R U . . .
C35 C 0.9972(4) 0.5324(10) 1.0753(5) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.997923 0.576698 1.090644 0.092 Uiso 1 1 calc R U . . .
C58 C 0.5770(3) 0.9784(9) 0.7344(4) 0.068(4) Uani 1 1 d . . . . .
H58A H 0.598026 0.959564 0.742186 0.081 Uiso 1 1 calc R U . . .
H58B H 0.579477 0.983942 0.763086 0.081 Uiso 1 1 calc R U . . .
C76 C 0.5529(3) 1.1828(8) 0.6884(5) 0.065(4) Uani 1 1 d . . . . .
H76 H 0.560482 1.228385 0.708760 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7602(4) 1.1252(8) 0.4875(6) 0.075(4) Uani 1 1 d . . . . .
H18 H 0.766761 1.084486 0.508369 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7826(5) 1.1579(11) 0.4809(8) 0.100(6) Uani 1 1 d . . . . .
H17 H 0.804210 1.138606 0.499065 0.120 Uiso 1 1 calc R U . . .
C68 C 0.4518(3) 0.7908(9) 0.6118(6) 0.081(5) Uani 1 1 d . . . . .
H68A H 0.429874 0.814094 0.595423 0.098 Uiso 1 1 calc R U . . .
H68B H 0.452871 0.748915 0.630731 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7453(5) 1.2364(9) 0.4278(5) 0.083(5) Uani 1 1 d . . . . .
H16 H 0.739657 1.275064 0.406090 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6132(3) 0.9426(6) 0.4910(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.596615 0.956993 0.460510 0.050 Uiso 1 1 calc R U . . .
C95 C 0.7659(2) 1.1738(5) 0.3354(3) 0.031(2) Uani 1 1 d . . . . .
H95 H 0.771704 1.156435 0.315255 0.037 Uiso 1 1 calc R U . . .
C89 C 0.7731(3) 1.0361(6) 0.3666(3) 0.040(2) Uani 1 1 d . . . . .
H89A H 0.757312 0.995859 0.360457 0.048 Uiso 1 1 calc R U . . .
H89B H 0.781926 1.022840 0.349857 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8277(2) 0.4248(5) 0.7957(3) 0.0297(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.7210(5) . ?
U1 O7 2.269(6) . ?
U1 O8 2.346(6) . ?
U1 O12 2.448(6) . ?
U1 O10 2.403(6) . ?
U1 O1 1.780(7) . ?
U1 O16 2.469(7) . ?
U1 O2 1.774(6) . ?
U2 U3 3.6994(5) . ?
U2 O7 2.243(6) . ?
U2 O13 2.344(6) . ?
U2 O14 2.523(6) . ?
U2 O3 1.774(7) . ?
U2 O4 1.760(7) . ?
U2 O15 2.476(6) . ?
U2 O9 2.320(7) . ?
U2 C37 2.869(9) . ?
U3 O17 2.594(10) . ?
U3 O7 2.263(6) . ?
U3 O8 2.297(6) . ?
U3 O6 1.773(8) . ?
U3 O9 2.339(7) . ?
U3 O18 2.481(7) . ?
U3 O5 1.782(9) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8503 . ?
O12 C19 1.266(9) . ?
O13 C19 1.310(10) . ?
O14 C37 1.259(11) . ?
O10 C1 1.273(12) . ?
O15 C37 1.287(11) . ?
O16 H16A 0.8574 . ?
O16 H16B 0.8566 . ?
O18 C55 1.206(13) . ?
O29 C85 1.239(11) . ?
C19 C20 1.400(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(13) . ?
C22 C23 1.377(14) . ?
O23 C67 1.237(14) . ?
N28 C86 1.464(11) . ?
N28 C85 1.367(11) . ?
N28 C95 1.461(11) . ?
N26 C97 1.437(12) . ?
N26 C83 1.371(12) . ?
N26 C84 1.474(12) . ?
N32 C96 1.475(12) . ?
N32 C90 1.396(12) . ?
N32 C91 1.446(12) . ?
O26 C79 1.230(11) . ?
O11 C1 1.243(13) . ?
N35 C93 1.468(13) . ?
N35 C99 1.442(13) . ?
N35 C94 1.375(14) . ?
N33 C97 1.450(11) . ?
N33 C92 1.377(12) . ?
N33 C91 1.429(13) . ?
N1 C8 1.497(12) . ?
N1 C9 1.345(13) . ?
N1 C13 1.302(13) . ?
O32 C92 1.243(12) . ?
O22 C69 1.250(15) . ?
N5 C49 1.333(15) . ?
N5 C45 1.322(13) . ?
N5 C44 1.491(14) . ?
N3 C31 1.347(13) . ?
N3 C27 1.348(12) . ?
N3 C26 1.486(13) . ?
N34 C98 1.440(12) . ?
N34 C93 1.421(13) . ?
N34 C92 1.356(13) . ?
N2 C17 1.28(2) . ?
N2 C16 1.30(2) . ?
O31 C90 1.194(11) . ?
N24 C81 1.384(13) . ?
N24 C99 1.440(13) . ?
N24 C82 1.432(13) . ?
N18 C65 1.371(16) . ?
N18 C75 1.441(16) . ?
N18 C66 1.415(18) . ?
N17 C65 1.391(17) . ?
N17 C64 1.488(18) . ?
N17 C76 1.474(16) . ?
N12 C59 1.360(15) . ?
N12 C60 1.464(17) 5_676 ?
N12 C76 1.449(16) . ?
O27 C81 1.206(13) . ?
N37 C80 1.432(12) . ?
N37 C79 1.377(13) . ?
N37 C102 1.407(13) . ?
N11 C59 1.327(16) . ?
N11 C75 1.465(16) . ?
N11 C58 1.435(17) . ?
N31 C90 1.369(12) . ?
N31 C95 1.431(11) . ?
N31 C89 1.447(13) . ?
N30 C87 1.385(14) . ?
N30 C88 1.433(13) . ?
N30 C102 1.468(13) . ?
O30 C87 1.232(12) . ?
O19 C57 1.190(14) . ?
N38 C79 1.378(13) . ?
N38 C101 1.452(13) . ?
N38 C89 1.438(12) 7_676 ?
N23 C80 1.415(13) . ?
N23 C81 1.372(13) . ?
N23 C100 1.445(13) . ?
N25 C98 1.461(12) . ?
N25 C83 1.336(13) . ?
N25 C82 1.443(13) . ?
N29 C86 1.461(13) 7_676 ?
N29 C87 1.348(13) . ?
N29 C101 1.422(12) . ?
O20 C59 1.244(14) . ?
O28 C83 1.241(12) . ?
N6 C52 1.290(16) . ?
N6 C53 1.362(16) . ?
O24 C65 1.205(14) . ?
N27 C96 1.454(12) . ?
N27 C85 1.347(12) . ?
N27 C84 1.446(12) . ?
N36 C94 1.376(14) . ?
N36 C100 1.442(14) . ?
N36 C88 1.446(12) . ?
C37 C38 1.536(12) . ?
O33 C94 1.213(13) . ?
C97 H97 0.9800 . ?
C97 C98 1.522(13) . ?
C20 C25 1.399(13) . ?
C20 C21 1.388(12) . ?
N14 C78 1.441(15) . ?
N14 C61 1.393(16) . ?
N14 C70 1.413(19) . ?
N7 C55 1.360(15) . ?
N7 C71 1.459(14) . ?
N7 C62 1.424(19) . ?
N9 C56 1.442(16) . ?
N9 C57 1.391(15) . ?
N9 C73 1.416(14) . ?
N16 C77 1.434(15) . ?
N16 C63 1.363(16) . ?
N16 C64 1.463(18) 5_676 ?
N13 C77 1.432(16) . ?
N13 C61 1.367(18) . ?
N13 C60 1.410(18) . ?
N15 C78 1.434(15) . ?
N15 C63 1.373(16) . ?
N15 C62 1.456(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.372(14) . ?
O25 C63 1.212(14) . ?
C1 C2 1.482(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C98 H98 0.9800 . ?
O21 C61 1.213(14) . ?
N4 C34 1.329(18) . ?
N4 C35 1.300(18) . ?
C49 H49 0.9300 . ?
C49 C48 1.367(17) . ?
C3 H3 0.9300 . ?
C3 C2 1.407(14) . ?
C3 C4 1.379(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(16) . ?
C32 C29 1.500(14) . ?
C32 C36 1.378(17) . ?
C32 C33 1.404(14) . ?
C96 H96 0.9800 . ?
C96 C95 1.526(13) . ?
C38 C43 1.359(14) . ?
C38 C39 1.365(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.422(13) . ?
C6 C5 1.403(14) . ?
C43 H43 0.9300 . ?
C43 C42 1.380(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.568(14) . ?
C50 C51 1.398(14) . ?
C50 C47 1.482(15) . ?
C50 C54 1.380(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.518(12) . ?
C42 H42 0.9300 . ?
C42 C41 1.395(15) . ?
C2 C7 1.365(13) . ?
C52 H52 0.9300 . ?
C52 C51 1.368(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(15) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.398(15) . ?
C28 C27 1.373(15) . ?
C100 H100 0.9800 . ?
C7 H7 0.9300 . ?
C101 H101 0.9800 . ?
C101 C102 1.568(14) . ?
C78 H78 0.9800 . ?
C78 C77 1.524(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.357(17) . ?
C11 C12 1.382(15) . ?
C11 C14 1.494(15) . ?
C11 C10 1.397(16) . ?
C31 H31 0.9300 . ?
C31 C30 1.349(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(14) . ?
C51 H51 0.9300 . ?
C47 C48 1.398(14) . ?
C41 C44 1.515(14) . ?
C41 C40 1.355(15) . ?
C29 C30 1.370(14) . ?
C30 H30 0.9300 . ?
C55 N8 1.373(16) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.352(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N8 1.472(16) . ?
C14 C15 1.398(17) . ?
C14 C18 1.336(19) . ?
C102 H102 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C13 H13 0.9300 . ?
C57 N10 1.373(16) . ?
C5 C4 1.397(14) . ?
C77 H77 0.9800 . ?
C67 N20 1.353(15) . ?
C67 N19 1.382(17) . ?
C54 H54 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.532(13) . ?
C10 H10 0.9300 . ?
C69 N22 1.346(17) . ?
C69 N21 1.355(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C48 H48 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.49(2) . ?
C71 N22 1.428(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.419(18) . ?
C75 H75 0.9800 . ?
C75 C76 1.576(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(17) . ?
C34 H34 0.9300 . ?
C72 H72 0.9800 . ?
C72 N21 1.447(15) . ?
C72 N8 1.428(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(15) . ?
C40 H40 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.55(2) . ?
C73 N20 1.446(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N19 1.458(18) . ?
C74 H74 0.9800 . ?
C74 N19 1.449(16) . ?
C74 N10 1.466(15) . ?
N22 C70 1.440(19) . ?
N21 C68 1.433(19) . ?
N20 C68 1.413(17) . ?
N10 C58 1.426(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C35 H35 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C76 H76 0.9800 . ?
C18 H18 0.9300 . ?
C18 C17 1.40(2) . ?
C17 H17 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C95 H95 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 U3 34.76(15) . . ?
O7 U1 O8 69.7(2) . . ?
O7 U1 O12 80.0(2) . . ?
O7 U1 O10 141.5(2) . . ?
O7 U1 O16 147.3(2) . . ?
O8 U1 U3 36.29(16) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O16 142.3(2) . . ?
O12 U1 U3 112.96(16) . . ?
O12 U1 O16 67.4(2) . . ?
O10 U1 U3 107.93(16) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 71.2(2) . . ?
O1 U1 U3 102.1(2) . . ?
O1 U1 O7 92.1(3) . . ?
O1 U1 O8 95.7(3) . . ?
O1 U1 O12 90.6(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O16 90.4(3) . . ?
O16 U1 U3 167.5(2) . . ?
O2 U1 U3 81.7(2) . . ?
O2 U1 O7 91.1(3) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O12 88.0(3) . . ?
O2 U1 O10 91.0(3) . . ?
O2 U1 O1 176.2(3) . . ?
O2 U1 O16 85.8(3) . . ?
O7 U2 U3 35.00(15) . . ?
O7 U2 O13 85.9(2) . . ?
O7 U2 O14 163.8(2) . . ?
O7 U2 O15 142.8(2) . . ?
O7 U2 O9 72.6(2) . . ?
O7 U2 C37 169.0(2) . . ?
O13 U2 U3 120.79(17) . . ?
O13 U2 O14 78.0(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 103.8(3) . . ?
O14 U2 U3 161.16(14) . . ?
O14 U2 C37 26.0(2) . . ?
O3 U2 U3 91.9(2) . . ?
O3 U2 O7 94.7(3) . . ?
O3 U2 O13 90.0(3) . . ?
O3 U2 O14 87.4(3) . . ?
O3 U2 O15 94.8(3) . . ?
O3 U2 O9 89.2(3) . . ?
O3 U2 C37 90.5(3) . . ?
O4 U2 U3 93.0(2) . . ?
O4 U2 O7 89.1(3) . . ?
O4 U2 O13 87.3(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O3 175.1(3) . . ?
O4 U2 O15 83.9(3) . . ?
O4 U2 O9 94.8(3) . . ?
O4 U2 C37 86.2(3) . . ?
O15 U2 U3 108.84(15) . . ?
O15 U2 O14 52.6(2) . . ?
O15 U2 C37 26.6(2) . . ?
O9 U2 U3 37.62(17) . . ?
O9 U2 O13 158.3(2) . . ?
O9 U2 O14 123.5(2) . . ?
O9 U2 O15 71.7(2) . . ?
O9 U2 C37 97.8(3) . . ?
C37 U2 U3 135.30(19) . . ?
U2 U3 U1 69.204(10) . . ?
O17 U3 U1 173.9(2) . . ?
O17 U3 U2 109.0(2) . . ?
O7 U3 U1 34.86(15) . . ?
O7 U3 U2 34.65(15) . . ?
O7 U3 O17 143.7(3) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O9 71.9(2) . . ?
O7 U3 O18 144.7(2) . . ?
O8 U3 U1 37.18(15) . . ?
O8 U3 U2 105.29(15) . . ?
O8 U3 O17 145.6(3) . . ?
O8 U3 O9 142.5(2) . . ?
O8 U3 O18 74.4(2) . . ?
O6 U3 U1 85.1(2) . . ?
O6 U3 U2 91.5(2) . . ?
O6 U3 O17 89.1(3) . . ?
O6 U3 O7 91.4(3) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O9 89.9(3) . . ?
O6 U3 O18 85.2(3) . . ?
O6 U3 O5 174.7(4) . . ?
O9 U3 U1 106.13(16) . . ?
O9 U3 U2 37.25(16) . . ?
O9 U3 O17 71.8(3) . . ?
O9 U3 O18 143.0(2) . . ?
O18 U3 U1 109.94(16) . . ?
O18 U3 U2 176.7(2) . . ?
O18 U3 O17 71.5(3) . . ?
O5 U3 U1 99.5(3) . . ?
O5 U3 U2 92.7(2) . . ?
O5 U3 O17 86.4(4) . . ?
O5 U3 O7 93.9(3) . . ?
O5 U3 O8 89.3(3) . . ?
O5 U3 O9 91.4(3) . . ?
O5 U3 O18 90.7(3) . . ?
U3 O17 H17A 110.0 . . ?
U3 O17 H17B 110.0 . . ?
H17A O17 H17B 104.5 . . ?
U2 O7 U1 138.1(3) . . ?
U2 O7 U3 110.4(2) . . ?
U3 O7 U1 110.4(2) . . ?
U3 O8 U1 106.5(2) . . ?
C19 O12 U1 142.3(6) . . ?
C19 O13 U2 133.4(5) . . ?
C37 O14 U2 92.6(5) . . ?
C1 O10 U1 131.4(6) . . ?
C37 O15 U2 94.0(5) . . ?
U2 O9 U3 105.1(3) . . ?
U1 O16 H16A 109.9 . . ?
U1 O16 H16B 109.5 . . ?
H16A O16 H16B 104.1 . . ?
C55 O18 U3 127.1(7) . . ?
O12 C19 O13 117.4(7) . . ?
O12 C19 C20 124.5(7) . . ?
O13 C19 C20 118.1(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(9) . . ?
C85 N28 C86 120.8(8) . . ?
C85 N28 C95 110.7(8) . . ?
C95 N28 C86 125.6(8) . . ?
C97 N26 C84 120.6(8) . . ?
C83 N26 C97 111.2(8) . . ?
C83 N26 C84 121.6(8) . . ?
C90 N32 C96 111.1(7) . . ?
C90 N32 C91 120.8(8) . . ?
C91 N32 C96 123.1(8) . . ?
C99 N35 C93 122.3(9) . . ?
C94 N35 C93 121.4(9) . . ?
C94 N35 C99 114.3(9) . . ?
C92 N33 C97 110.7(8) . . ?
C92 N33 C91 123.5(8) . . ?
C91 N33 C97 121.4(8) . . ?
C9 N1 C8 117.6(9) . . ?
C13 N1 C8 122.2(9) . . ?
C13 N1 C9 120.2(9) . . ?
C49 N5 C44 120.4(10) . . ?
C45 N5 C49 120.4(10) . . ?
C45 N5 C44 118.9(10) . . ?
C31 N3 C27 121.1(9) . . ?
C31 N3 C26 119.8(9) . . ?
C27 N3 C26 118.8(8) . . ?
C93 N34 C98 122.8(9) . . ?
C92 N34 C98 112.2(8) . . ?
C92 N34 C93 123.7(9) . . ?
C17 N2 C16 114.6(13) . . ?
C81 N24 C99 112.7(8) . . ?
C81 N24 C82 123.6(9) . . ?
C82 N24 C99 122.6(9) . . ?
C65 N18 C75 113.5(12) . . ?
C65 N18 C66 123.0(12) . . ?
C66 N18 C75 120.4(12) . . ?
C65 N17 C64 120.3(11) . . ?
C65 N17 C76 112.2(11) . . ?
C76 N17 C64 122.5(12) . . ?
C59 N12 C60 126.8(11) . 5_676 ?
C59 N12 C76 109.9(11) . . ?
C76 N12 C60 120.0(11) . 5_676 ?
C79 N37 C80 121.5(8) . . ?
C79 N37 C102 112.7(8) . . ?
C102 N37 C80 125.0(9) . . ?
C59 N11 C75 112.2(11) . . ?
C59 N11 C58 122.6(11) . . ?
C58 N11 C75 124.6(11) . . ?
C90 N31 C95 112.7(8) . . ?
C90 N31 C89 121.4(8) . . ?
C95 N31 C89 124.7(8) . . ?
C87 N30 C88 121.8(9) . . ?
C87 N30 C102 112.4(8) . . ?
C88 N30 C102 123.8(10) . . ?
C79 N38 C101 112.5(8) . . ?
C79 N38 C89 122.0(8) . 7_676 ?
C89 N38 C101 122.4(8) 7_676 . ?
C80 N23 C100 124.6(9) . . ?
C81 N23 C80 120.6(9) . . ?
C81 N23 C100 112.7(9) . . ?
C83 N25 C98 112.0(8) . . ?
C83 N25 C82 122.1(8) . . ?
C82 N25 C98 120.4(9) . . ?
C87 N29 C86 122.6(8) . 7_676 ?
C87 N29 C101 113.2(8) . . ?
C101 N29 C86 123.3(8) . 7_676 ?
C52 N6 C53 117.6(10) . . ?
C85 N27 C96 112.5(8) . . ?
C85 N27 C84 124.0(8) . . ?
C84 N27 C96 122.4(8) . . ?
C94 N36 C100 113.1(9) . . ?
C94 N36 C88 121.5(9) . . ?
C100 N36 C88 122.9(9) . . ?
O14 C37 U2 61.4(5) . . ?
O14 C37 O15 120.8(8) . . ?
O14 C37 C38 121.8(8) . . ?
O15 C37 U2 59.4(5) . . ?
O15 C37 C38 117.4(8) . . ?
C38 C37 U2 173.9(7) . . ?
N26 C97 N33 113.7(7) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 104.3(7) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 104.3(8) . . ?
C98 C97 H97 111.4 . . ?
C25 C20 C19 119.3(8) . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 C25 119.1(8) . . ?
C61 N14 C78 112.1(12) . . ?
C61 N14 C70 119.2(10) . . ?
C70 N14 C78 124.9(11) . . ?
C55 N7 C71 111.9(11) . . ?
C55 N7 C62 122.6(10) . . ?
C62 N7 C71 125.3(11) . . ?
C57 N9 C56 120.8(9) . . ?
C57 N9 C73 113.4(11) . . ?
C73 N9 C56 121.8(10) . . ?
C77 N16 C64 121.9(12) . 5_676 ?
C63 N16 C77 112.4(11) . . ?
C63 N16 C64 117.8(10) . 5_676 ?
C61 N13 C77 112.9(12) . . ?
C61 N13 C60 121.6(11) . . ?
C60 N13 C77 123.5(13) . . ?
C78 N15 C62 120.9(11) . . ?
C63 N15 C78 112.6(11) . . ?
C63 N15 C62 123.6(11) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(9) . . ?
C24 C25 H25 119.9 . . ?
O10 C1 C2 116.6(9) . . ?
O11 C1 O10 122.6(9) . . ?
O11 C1 C2 120.8(10) . . ?
N37 C80 H80A 108.4 . . ?
N37 C80 H80B 108.4 . . ?
N23 C80 N37 115.3(8) . . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
N34 C98 N25 114.1(8) . . ?
N34 C98 C97 103.8(8) . . ?
N34 C98 H98 111.8 . . ?
N25 C98 C97 102.8(8) . . ?
N25 C98 H98 111.8 . . ?
C97 C98 H98 111.8 . . ?
C35 N4 C34 117.1(12) . . ?
O27 C81 N24 124.6(10) . . ?
O27 C81 N23 127.4(11) . . ?
N23 C81 N24 108.0(9) . . ?
N5 C49 H49 119.1 . . ?
N5 C49 C48 121.8(10) . . ?
C48 C49 H49 119.1 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(10) . . ?
N5 C45 H45 119.9 . . ?
N5 C45 C46 120.3(11) . . ?
C46 C45 H45 119.9 . . ?
C36 C32 C29 121.4(10) . . ?
C36 C32 C33 118.5(10) . . ?
C33 C32 C29 119.9(10) . . ?
N32 C96 H96 112.1 . . ?
N32 C96 C95 103.0(7) . . ?
N27 C96 N32 114.0(7) . . ?
N27 C96 H96 112.1 . . ?
N27 C96 C95 103.0(7) . . ?
C95 C96 H96 112.1 . . ?
N25 C83 N26 109.0(9) . . ?
O28 C83 N26 124.1(10) . . ?
O28 C83 N25 126.9(10) . . ?
C43 C38 C37 119.4(9) . . ?
C43 C38 C39 121.6(9) . . ?
C39 C38 C37 119.1(9) . . ?
N28 C86 H86A 109.2 . . ?
N28 C86 H86B 109.2 . . ?
N29 C86 N28 112.1(7) 7_676 . ?
N29 C86 H86A 109.2 7_676 . ?
N29 C86 H86B 109.2 7_676 . ?
H86A C86 H86B 107.9 . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.6(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
O31 C90 N32 125.7(9) . . ?
O31 C90 N31 126.5(9) . . ?
N31 C90 N32 107.8(8) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(9) . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.3(9) . . ?
C42 C43 H43 120.3 . . ?
N35 C99 H99 111.9 . . ?
N35 C99 C100 102.0(8) . . ?
N24 C99 N35 115.3(9) . . ?
N24 C99 H99 111.9 . . ?
N24 C99 C100 103.2(8) . . ?
C100 C99 H99 111.9 . . ?
C51 C50 C47 120.5(10) . . ?
C54 C50 C51 117.7(11) . . ?
C54 C50 C47 121.6(10) . . ?
O26 C79 N37 126.1(10) . . ?
O26 C79 N38 125.9(10) . . ?
N37 C79 N38 108.0(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 C5 114.1(7) . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(9) . . ?
C41 C42 H42 119.9 . . ?
C3 C2 C1 120.8(9) . . ?
C7 C2 C1 120.6(9) . . ?
C7 C2 C3 118.6(9) . . ?
N6 C52 H52 117.4 . . ?
N6 C52 C51 125.3(12) . . ?
C51 C52 H52 117.4 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.7(10) . . ?
C47 C46 H46 119.1 . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N35 C94 N36 106.7(9) . . ?
O33 C94 N35 127.8(11) . . ?
O33 C94 N36 125.5(10) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(10) . . ?
O30 C87 N30 124.2(10) . . ?
O30 C87 N29 126.8(11) . . ?
N29 C87 N30 108.5(9) . . ?
O29 C85 N28 125.8(9) . . ?
O29 C85 N27 124.7(9) . . ?
N27 C85 N28 109.3(8) . . ?
N23 C100 C99 103.3(8) . . ?
N23 C100 H100 111.8 . . ?
N36 C100 N23 113.9(9) . . ?
N36 C100 C99 103.6(8) . . ?
N36 C100 H100 111.8 . . ?
C99 C100 H100 111.8 . . ?
C6 C7 H7 119.0 . . ?
C2 C7 C6 121.9(9) . . ?
C2 C7 H7 119.0 . . ?
N38 C101 H101 111.2 . . ?
N38 C101 C102 101.8(8) . . ?
N29 C101 N38 115.9(8) . . ?
N29 C101 H101 111.2 . . ?
N29 C101 C102 104.8(8) . . ?
C102 C101 H101 111.2 . . ?
N14 C78 H78 111.8 . . ?
N14 C78 C77 103.2(10) . . ?
N15 C78 N14 114.2(10) . . ?
N15 C78 H78 111.8 . . ?
N15 C78 C77 103.4(10) . . ?
C77 C78 H78 111.8 . . ?
N6 C53 H53 119.2 . . ?
C54 C53 N6 121.6(12) . . ?
C54 C53 H53 119.2 . . ?
N11 C59 N12 111.9(11) . . ?
O20 C59 N12 120.2(12) . . ?
O20 C59 N11 127.9(12) . . ?
C12 C11 C14 121.4(11) . . ?
C12 C11 C10 115.3(10) . . ?
C10 C11 C14 123.3(10) . . ?
N3 C31 H31 120.4 . . ?
N3 C31 C30 119.2(10) . . ?
C30 C31 H31 120.4 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(10) . . ?
C13 C12 H12 118.9 . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.5(12) . . ?
C52 C51 H51 121.3 . . ?
C46 C47 C50 121.0(10) . . ?
C46 C47 C48 116.4(11) . . ?
C48 C47 C50 122.6(10) . . ?
C42 C41 C44 120.1(10) . . ?
C40 C41 C42 118.7(10) . . ?
C40 C41 C44 121.0(10) . . ?
C28 C29 C32 120.7(9) . . ?
C30 C29 C32 121.3(10) . . ?
C30 C29 C28 117.9(10) . . ?
O32 C92 N33 123.7(9) . . ?
O32 C92 N34 127.5(10) . . ?
N34 C92 N33 108.8(9) . . ?
C31 C30 C29 122.1(10) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O18 C55 N7 126.2(13) . . ?
O18 C55 N8 126.1(12) . . ?
N7 C55 N8 107.7(10) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.0(10) . . ?
C23 C24 H24 119.5 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 113.1(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
N30 C88 N36 113.5(9) . . ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
N36 C88 H88A 108.9 . . ?
N36 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
N3 C27 C28 120.7(9) . . ?
N3 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.1(11) . . ?
C10 C9 H9 119.0 . . ?
N5 C44 C41 107.5(9) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
N9 C56 H56A 108.7 . . ?
N9 C56 H56B 108.7 . . ?
N9 C56 N8 114.2(9) . . ?
H56A C56 H56B 107.6 . . ?
N8 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
C15 C14 C11 119.1(12) . . ?
C18 C14 C11 122.2(12) . . ?
C18 C14 C15 118.7(12) . . ?
N37 C102 N30 115.3(8) . . ?
N37 C102 C101 104.9(8) . . ?
N37 C102 H102 111.6 . . ?
N30 C102 C101 101.1(8) . . ?
N30 C102 H102 111.6 . . ?
C101 C102 H102 111.6 . . ?
N24 C82 N25 113.6(8) . . ?
N24 C82 H82A 108.8 . . ?
N24 C82 H82B 108.8 . . ?
N25 C82 H82A 108.8 . . ?
N25 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
N1 C13 C12 119.9(10) . . ?
N1 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O19 C57 N9 124.9(12) . . ?
O19 C57 N10 128.1(12) . . ?
N10 C57 N9 106.9(10) . . ?
C6 C5 C8 120.0(9) . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 C8 119.9(9) . . ?
N16 C77 C78 103.5(10) . . ?
N16 C77 H77 111.3 . . ?
N13 C77 N16 114.6(10) . . ?
N13 C77 C78 104.2(11) . . ?
N13 C77 H77 111.3 . . ?
C78 C77 H77 111.3 . . ?
N13 C61 N14 106.7(11) . . ?
O21 C61 N14 126.6(14) . . ?
O21 C61 N13 126.7(14) . . ?
O23 C67 N20 126.7(13) . . ?
O23 C67 N19 124.6(13) . . ?
N20 C67 N19 108.7(11) . . ?
C50 C54 H54 119.9 . . ?
C53 C54 C50 120.2(11) . . ?
C53 C54 H54 119.9 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.2(8) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(11) . . ?
C9 C10 H10 120.0 . . ?
O22 C69 N22 127.1(15) . . ?
O22 C69 N21 123.5(14) . . ?
N22 C69 N21 109.3(12) . . ?
N12 C60 H60A 108.7 5_676 . ?
N12 C60 H60B 108.7 5_676 . ?
N13 C60 N12 114.2(11) . 5_676 ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C49 C48 C47 119.4(11) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N7 C71 H71 111.4 . . ?
N7 C71 C72 102.9(10) . . ?
C72 C71 H71 111.4 . . ?
N22 C71 N7 114.3(11) . . ?
N22 C71 H71 111.4 . . ?
N22 C71 C72 104.8(10) . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
N33 C91 N32 113.1(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N16 C63 N15 106.8(10) . . ?
O25 C63 N16 128.4(13) . . ?
O25 C63 N15 124.6(14) . . ?
C32 C36 H36 121.7 . . ?
C32 C36 C35 116.7(12) . . ?
C35 C36 H36 121.7 . . ?
N18 C65 N17 107.8(11) . . ?
O24 C65 N18 126.6(14) . . ?
O24 C65 N17 125.6(13) . . ?
N18 C75 N11 115.7(10) . . ?
N18 C75 H75 111.7 . . ?
N18 C75 C76 103.7(11) . . ?
N11 C75 H75 111.7 . . ?
N11 C75 C76 101.5(10) . . ?
C76 C75 H75 111.7 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(12) . . ?
C34 C33 H33 120.6 . . ?
N4 C34 C33 122.9(12) . . ?
N4 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C71 C72 H72 110.8 . . ?
N21 C72 C71 103.3(11) . . ?
N21 C72 H72 110.8 . . ?
N8 C72 C71 105.4(11) . . ?
N8 C72 H72 110.8 . . ?
N8 C72 N21 115.3(10) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.7(10) . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 121.5(11) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
N9 C73 H73 111.1 . . ?
N9 C73 C74 104.1(10) . . ?
N9 C73 N20 116.2(11) . . ?
C74 C73 H73 111.1 . . ?
N20 C73 H73 111.1 . . ?
N20 C73 C74 102.7(10) . . ?
C14 C15 H15 122.7 . . ?
C14 C15 C16 114.7(14) . . ?
C16 C15 H15 122.7 . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N18 C66 N19 114.1(11) . . ?
H66A C66 H66B 107.6 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
C73 C74 H74 111.6 . . ?
N19 C74 C73 104.3(11) . . ?
N19 C74 H74 111.6 . . ?
N19 C74 N10 114.1(11) . . ?
N10 C74 C73 103.0(10) . . ?
N10 C74 H74 111.6 . . ?
C69 N22 C71 110.8(12) . . ?
C69 N22 C70 120.8(11) . . ?
C71 N22 C70 123.6(11) . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.1(12) . . ?
C68 N21 C72 124.4(13) . . ?
C55 N8 C56 122.6(9) . . ?
C55 N8 C72 111.1(11) . . ?
C72 N8 C56 123.7(11) . . ?
C67 N20 C73 113.1(11) . . ?
C67 N20 C68 122.6(11) . . ?
C68 N20 C73 123.5(11) . . ?
C67 N19 C66 123.3(11) . . ?
C67 N19 C74 110.9(12) . . ?
C74 N19 C66 125.2(12) . . ?
C57 N10 C74 112.2(11) . . ?
C57 N10 C58 120.8(10) . . ?
C58 N10 C74 124.1(11) . . ?
N17 C64 H64A 109.3 . . ?
N17 C64 H64B 109.3 . . ?
N16 C64 N17 111.8(11) 5_676 . ?
N16 C64 H64A 109.3 5_676 . ?
N16 C64 H64B 109.3 5_676 . ?
H64A C64 H64B 107.9 . . ?
N7 C62 N15 116.0(10) . . ?
N7 C62 H62A 108.3 . . ?
N7 C62 H62B 108.3 . . ?
N15 C62 H62A 108.3 . . ?
N15 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N14 C70 N22 114.9(10) . . ?
N14 C70 H70A 108.5 . . ?
N14 C70 H70B 108.5 . . ?
N22 C70 H70A 108.5 . . ?
N22 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?
N4 C35 C36 125.9(14) . . ?
N4 C35 H35 117.0 . . ?
C36 C35 H35 117.0 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 N11 113.4(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
N17 C76 C75 102.3(10) . . ?
N17 C76 H76 111.6 . . ?
N12 C76 N17 114.7(11) . . ?
N12 C76 C75 104.3(10) . . ?
N12 C76 H76 111.6 . . ?
C75 C76 H76 111.6 . . ?
C14 C18 H18 120.5 . . ?
C14 C18 C17 118.9(16) . . ?
C17 C18 H18 120.5 . . ?
N2 C17 C18 125.8(18) . . ?
N2 C17 H17 117.1 . . ?
C18 C17 H17 117.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.7(11) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
N2 C16 C15 127.3(15) . . ?
N2 C16 H16 116.4 . . ?
C15 C16 H16 116.4 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N28 C95 C96 104.3(7) . . ?
N28 C95 H95 111.1 . . ?
N31 C95 N28 113.7(7) . . ?
N31 C95 C96 105.2(8) . . ?
N31 C95 H95 111.1 . . ?
C96 C95 H95 111.1 . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
N38 C89 N31 113.4(8) 7_676 . ?
N38 C89 H89A 108.9 7_676 . ?
N38 C89 H89B 108.9 7_676 . ?
H89A C89 H89B 107.7 . . ?
C22 C23 C26 120.5(9) . . ?
C24 C23 C22 119.0(8) . . ?
C24 C23 C26 120.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O12 C19 O13 -33.9(13) . . . . ?
U1 O12 C19 C20 148.4(7) . . . . ?
U1 O10 C1 O11 3.1(16) . . . . ?
U1 O10 C1 C2 -178.9(6) . . . . ?
U2 O13 C19 O12 -32.0(11) . . . . ?
U2 O13 C19 C20 145.8(7) . . . . ?
U2 O14 C37 O15 -2.5(9) . . . . ?
U2 O14 C37 C38 174.0(8) . . . . ?
U2 O15 C37 O14 2.5(10) . . . . ?
U2 O15 C37 C38 -174.1(7) . . . . ?
U3 O18 C55 N7 -90.2(14) . . . . ?
U3 O18 C55 N8 87.7(13) . . . . ?
O12 C19 C20 C25 -29.6(13) . . . . ?
O12 C19 C20 C21 156.0(9) . . . . ?
O13 C19 C20 C25 152.8(8) . . . . ?
O13 C19 C20 C21 -21.6(12) . . . . ?
O14 C37 C38 C43 -1.4(14) . . . . ?
O14 C37 C38 C39 179.3(10) . . . . ?
O10 C1 C2 C3 -174.7(10) . . . . ?
O10 C1 C2 C7 3.0(15) . . . . ?
O15 C37 C38 C43 175.2(10) . . . . ?
O15 C37 C38 C39 -4.1(14) . . . . ?
O18 C55 N8 C56 -9.7(17) . . . . ?
O18 C55 N8 C72 -172.0(11) . . . . ?
C19 C20 C25 C24 -173.0(9) . . . . ?
C19 C20 C21 C22 175.3(9) . . . . ?
O23 C67 N20 C73 -175.6(11) . . . . ?
O23 C67 N20 C68 -5(2) . . . . ?
O23 C67 N19 C66 2.1(19) . . . . ?
O23 C67 N19 C74 174.0(11) . . . . ?
N26 C97 C98 N34 -121.8(8) . . . . ?
N26 C97 C98 N25 -2.7(9) . . . . ?
N32 C96 C95 N28 -116.7(7) . . . . ?
N32 C96 C95 N31 3.2(9) . . . . ?
O11 C1 C2 C3 3.3(16) . . . . ?
O11 C1 C2 C7 -178.9(10) . . . . ?
N35 C99 C100 N23 120.7(9) . . . . ?
N35 C99 C100 N36 1.7(11) . . . . ?
N33 C97 C98 N34 -2.3(9) . . . . ?
N33 C97 C98 N25 116.8(8) . . . . ?
N1 C8 C5 C6 80.9(12) . . . . ?
N1 C8 C5 C4 -103.5(11) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
O22 C69 N22 C71 -179.1(11) . . . . ?
O22 C69 N22 C70 -22.8(19) . . . . ?
O22 C69 N21 C72 -173.3(11) . . . . ?
O22 C69 N21 C68 11.0(19) . . . . ?
N5 C49 C48 C47 -1.9(17) . . . . ?
N5 C45 C46 C47 -0.8(18) . . . . ?
N3 C31 C30 C29 3.2(19) . . . . ?
N3 C26 C23 C22 -78.4(12) . . . . ?
N3 C26 C23 C24 105.6(11) . . . . ?
N24 C99 C100 N23 0.8(11) . . . . ?
N24 C99 C100 N36 -118.2(9) . . . . ?
N18 C75 C76 N17 -0.5(12) . . . . ?
N18 C75 C76 N12 -120.2(10) . . . . ?
N18 C66 N19 C67 -108.0(14) . . . . ?
N18 C66 N19 C74 81.2(17) . . . . ?
N11 C75 C76 N17 119.8(10) . . . . ?
N11 C75 C76 N12 0.1(12) . . . . ?
O19 C57 N10 C74 -172.0(12) . . . . ?
O19 C57 N10 C58 -10.4(19) . . . . ?
N38 C101 C102 N37 -1.0(9) . . . . ?
N38 C101 C102 N30 119.2(8) . . . . ?
N29 C101 C102 N37 -122.2(8) . . . . ?
N29 C101 C102 N30 -1.9(10) . . . . ?
N6 C52 C51 C50 -4.3(18) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N27 C96 C95 N28 2.1(9) . . . . ?
N27 C96 C95 N31 122.0(7) . . . . ?
C37 C38 C43 C42 -179.9(10) . . . . ?
C37 C38 C39 C40 -179.9(11) . . . . ?
C97 N26 C83 N25 6.5(10) . . . . ?
C97 N26 C83 O28 -175.5(9) . . . . ?
C97 N26 C84 N27 -87.1(11) . . . . ?
C97 N33 C92 O32 175.8(10) . . . . ?
C97 N33 C92 N34 -5.3(11) . . . . ?
C97 N33 C91 N32 78.7(11) . . . . ?
C20 C25 C24 C23 -2.5(15) . . . . ?
N14 C78 C77 N16 112.2(10) . . . . ?
N14 C78 C77 N13 -8.0(11) . . . . ?
N7 C55 N8 C56 168.5(10) . . . . ?
N7 C55 N8 C72 6.2(13) . . . . ?
N7 C71 C72 N21 130.6(10) . . . . ?
N7 C71 C72 N8 9.2(12) . . . . ?
N7 C71 N22 C69 -118.0(12) . . . . ?
N7 C71 N22 C70 86.4(14) . . . . ?
N9 C56 N8 C55 120.5(11) . . . . ?
N9 C56 N8 C72 -79.4(13) . . . . ?
N9 C57 N10 C74 6.6(13) . . . . ?
N9 C57 N10 C58 168.2(10) . . . . ?
N9 C73 C74 N19 119.2(10) . . . . ?
N9 C73 C74 N10 -0.2(12) . . . . ?
N9 C73 N20 C67 -113.9(13) . . . . ?
N9 C73 N20 C68 75.9(15) . . . . ?
N15 C78 C77 N16 -7.1(12) . . . . ?
N15 C78 C77 N13 -127.2(10) . . . . ?
C25 C20 C21 C22 0.9(14) . . . . ?
C25 C24 C23 C22 1.0(15) . . . . ?
C25 C24 C23 C26 177.0(9) . . . . ?
C1 C2 C7 C6 -177.9(9) . . . . ?
C80 N37 C79 O26 -5.8(15) . . . . ?
C80 N37 C79 N38 172.8(8) . . . . ?
C80 N37 C102 N30 79.2(12) . . . . ?
C80 N37 C102 C101 -170.5(8) . . . . ?
C80 N23 C81 N24 -165.9(9) . . . . ?
C80 N23 C81 O27 11.3(17) . . . . ?
C80 N23 C100 N36 -84.3(13) . . . . ?
C80 N23 C100 C99 164.1(9) . . . . ?
C98 N34 C93 N35 -81.1(13) . . . . ?
C98 N34 C92 N33 3.8(12) . . . . ?
C98 N34 C92 O32 -177.5(11) . . . . ?
C98 N25 C83 N26 -8.5(11) . . . . ?
C98 N25 C83 O28 173.6(9) . . . . ?
C98 N25 C82 N24 89.4(12) . . . . ?
C81 N24 C99 N35 -112.2(10) . . . . ?
C81 N24 C99 C100 -1.8(11) . . . . ?
C81 N24 C82 N25 110.1(11) . . . . ?
C81 N23 C80 N37 -115.3(11) . . . . ?
C81 N23 C100 N36 112.1(10) . . . . ?
C81 N23 C100 C99 0.4(12) . . . . ?
C49 N5 C45 C46 1.6(16) . . . . ?
C49 N5 C44 C41 -82.0(12) . . . . ?
C3 C2 C7 C6 -0.2(15) . . . . ?
C45 N5 C49 C48 -0.3(16) . . . . ?
C45 N5 C44 C41 92.2(12) . . . . ?
C45 C46 C47 C50 179.4(11) . . . . ?
C45 C46 C47 C48 -1.3(17) . . . . ?
C32 C29 C30 C31 172.1(11) . . . . ?
C32 C36 C35 N4 -3(2) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C96 N32 C90 O31 -174.6(10) . . . . ?
C96 N32 C90 N31 4.7(10) . . . . ?
C96 N32 C91 N33 -86.2(11) . . . . ?
C96 N27 C85 O29 173.3(9) . . . . ?
C96 N27 C85 N28 -3.0(11) . . . . ?
C96 N27 C84 N26 77.8(11) . . . . ?
C83 N26 C97 N33 -115.0(8) . . . . ?
C83 N26 C97 C98 -2.1(10) . . . . ?
C83 N26 C84 N27 123.8(9) . . . . ?
C83 N25 C98 N34 118.5(9) . . . . ?
C83 N25 C98 C97 6.9(10) . . . . ?
C83 N25 C82 N24 -119.0(10) . . . . ?
C38 C43 C42 C41 0.1(18) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C86 N28 C85 O29 -10.3(15) . . . . ?
C86 N28 C85 N27 166.0(8) . . . . ?
C86 N28 C95 N31 81.5(11) . . . . ?
C86 N28 C95 C96 -164.5(8) . . . . ?
C86 N29 C87 N30 167.0(8) 7_676 . . . ?
C86 N29 C87 O30 -4.7(15) 7_676 . . . ?
C86 N29 C101 N38 82.0(11) 7_676 . . . ?
C86 N29 C101 C102 -166.6(8) 7_676 . . . ?
C93 N35 C99 N24 -83.8(12) . . . . ?
C93 N35 C99 C100 165.2(9) . . . . ?
C93 N35 C94 N36 -167.9(9) . . . . ?
C93 N35 C94 O33 11.5(19) . . . . ?
C93 N34 C98 N25 80.8(12) . . . . ?
C93 N34 C98 C97 -168.1(9) . . . . ?
C93 N34 C92 N33 170.9(9) . . . . ?
C93 N34 C92 O32 -10.3(18) . . . . ?
C90 N32 C96 N27 -115.7(9) . . . . ?
C90 N32 C96 C95 -4.9(10) . . . . ?
C90 N32 C91 N33 121.0(9) . . . . ?
C90 N31 C95 N28 112.8(9) . . . . ?
C90 N31 C95 C96 -0.6(10) . . . . ?
C90 N31 C89 N38 -108.8(10) . . . 7_676 ?
C6 C5 C4 C3 -1.4(15) . . . . ?
C43 C38 C39 C40 0.8(18) . . . . ?
C43 C42 C41 C44 -176.5(11) . . . . ?
C43 C42 C41 C40 0.3(18) . . . . ?
C99 N35 C93 N34 85.7(13) . . . . ?
C99 N35 C94 N36 -3.6(13) . . . . ?
C99 N35 C94 O33 175.8(12) . . . . ?
C99 N24 C81 O27 -175.2(10) . . . . ?
C99 N24 C81 N23 2.2(12) . . . . ?
C99 N24 C82 N25 -82.6(13) . . . . ?
C50 C47 C48 C49 -178.1(10) . . . . ?
C79 N37 C80 N23 112.9(10) . . . . ?
C79 N37 C102 N30 -111.6(10) . . . . ?
C79 N37 C102 C101 -1.3(10) . . . . ?
C79 N38 C101 N29 116.1(9) . . . . ?
C79 N38 C101 C102 3.0(10) . . . . ?
C8 N1 C9 C10 175.2(12) . . . . ?
C8 N1 C13 C12 -174.6(9) . . . . ?
C8 C5 C4 C3 -177.0(9) . . . . ?
C42 C41 C44 N5 105.0(12) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C2 C3 C4 C5 -0.4(16) . . . . ?
C52 N6 C53 C54 -1.5(18) . . . . ?
C46 C47 C48 C49 2.6(16) . . . . ?
C21 C22 C23 C24 1.5(14) . . . . ?
C21 C22 C23 C26 -174.5(9) . . . . ?
C21 C20 C25 C24 1.6(14) . . . . ?
C94 N35 C93 N34 -111.3(12) . . . . ?
C94 N35 C99 N24 112.1(10) . . . . ?
C94 N35 C99 C100 1.1(12) . . . . ?
C94 N36 C100 N23 -115.5(10) . . . . ?
C94 N36 C100 C99 -4.1(12) . . . . ?
C94 N36 C88 N30 117.1(12) . . . . ?
C28 C29 C30 C31 -5.3(18) . . . . ?
C87 N30 C88 N36 -114.4(11) . . . . ?
C87 N30 C102 N37 113.3(10) . . . . ?
C87 N30 C102 C101 0.8(10) . . . . ?
C87 N29 C101 N38 -108.7(9) . . . . ?
C87 N29 C101 C102 2.7(11) . . . . ?
C85 N28 C86 N29 117.1(10) . . . 7_676 ?
C85 N28 C95 N31 -118.0(9) . . . . ?
C85 N28 C95 C96 -4.0(10) . . . . ?
C85 N27 C96 N32 111.2(9) . . . . ?
C85 N27 C96 C95 0.4(10) . . . . ?
C85 N27 C84 N26 -115.2(10) . . . . ?
C100 N23 C80 N37 82.2(13) . . . . ?
C100 N23 C81 N24 -1.5(12) . . . . ?
C100 N23 C81 O27 175.7(11) . . . . ?
C100 N36 C94 N35 4.8(13) . . . . ?
C100 N36 C94 O33 -174.6(11) . . . . ?
C100 N36 C88 N30 -82.3(14) . . . . ?
C7 C6 C5 C8 178.0(9) . . . . ?
C7 C6 C5 C4 2.4(15) . . . . ?
C101 N38 C79 O26 174.6(9) . . . . ?
C101 N38 C79 N37 -4.0(11) . . . . ?
C101 N29 C87 N30 -2.3(11) . . . . ?
C101 N29 C87 O30 -174.0(10) . . . . ?
C78 N14 C61 N13 -6.3(12) . . . . ?
C78 N14 C61 O21 173.9(11) . . . . ?
C78 N14 C70 N22 76.3(16) . . . . ?
C78 N15 C63 N16 6.4(14) . . . . ?
C78 N15 C63 O25 -177.9(12) . . . . ?
C78 N15 C62 N7 -83.7(15) . . . . ?
C53 N6 C52 C51 3.9(18) . . . . ?
C59 N12 C76 N17 -113.5(12) . . . . ?
C59 N12 C76 C75 -2.4(13) . . . . ?
C59 N11 C75 N18 113.8(13) . . . . ?
C59 N11 C75 C76 2.3(13) . . . . ?
C59 N11 C58 N10 -110.9(13) . . . . ?
C11 C12 C13 N1 0.4(17) . . . . ?
C11 C14 C15 C16 174.8(10) . . . . ?
C11 C14 C18 C17 -173.7(13) . . . . ?
C31 N3 C27 C28 -1.9(17) . . . . ?
C31 N3 C26 C23 -54.5(13) . . . . ?
C12 C11 C14 C15 -160.2(11) . . . . ?
C12 C11 C14 C18 17.6(17) . . . . ?
C12 C11 C10 C9 5.3(18) . . . . ?
C51 C50 C47 C46 -42.9(16) . . . . ?
C51 C50 C47 C48 137.9(12) . . . . ?
C51 C50 C54 C53 -0.2(18) . . . . ?
C47 C50 C51 C52 178.3(10) . . . . ?
C47 C50 C54 C53 -176.2(11) . . . . ?
C29 C32 C36 C35 -174.4(12) . . . . ?
C29 C32 C33 C34 176.7(11) . . . . ?
C29 C28 C27 N3 -0.2(17) . . . . ?
C92 N33 C97 N26 117.7(9) . . . . ?
C92 N33 C97 C98 4.7(10) . . . . ?
C92 N33 C91 N32 -126.9(10) . . . . ?
C92 N34 C98 N25 -111.9(10) . . . . ?
C92 N34 C98 C97 -0.8(11) . . . . ?
C92 N34 C93 N35 113.1(12) . . . . ?
C55 N7 C71 C72 -6.1(13) . . . . ?
C55 N7 C71 N22 106.9(13) . . . . ?
C55 N7 C62 N15 -109.5(13) . . . . ?
C84 N26 C97 N33 93.0(10) . . . . ?
C84 N26 C97 C98 -154.1(8) . . . . ?
C84 N26 C83 N25 158.2(8) . . . . ?
C84 N26 C83 O28 -23.8(14) . . . . ?
C84 N27 C96 N32 -80.4(11) . . . . ?
C84 N27 C96 C95 168.9(8) . . . . ?
C84 N27 C85 O29 5.0(15) . . . . ?
C84 N27 C85 N28 -171.2(8) . . . . ?
C88 N30 C87 O30 8.5(15) . . . . ?
C88 N30 C87 N29 -163.5(9) . . . . ?
C88 N30 C102 N37 -82.8(12) . . . . ?
C88 N30 C102 C101 164.7(9) . . . . ?
C88 N36 C94 N35 167.2(10) . . . . ?
C88 N36 C94 O33 -12.2(18) . . . . ?
C88 N36 C100 N23 82.3(13) . . . . ?
C88 N36 C100 C99 -166.2(9) . . . . ?
C27 N3 C31 C30 0.5(17) . . . . ?
C27 N3 C26 C23 132.1(10) . . . . ?
C27 C28 C29 C32 -173.7(10) . . . . ?
C27 C28 C29 C30 3.7(17) . . . . ?
C9 N1 C8 C5 130.0(11) . . . . ?
C9 N1 C13 C12 3.8(16) . . . . ?
C44 N5 C49 C48 173.9(10) . . . . ?
C44 N5 C45 C46 -172.6(10) . . . . ?
C44 C41 C40 C39 176.6(12) . . . . ?
C56 N9 C57 O19 14.2(18) . . . . ?
C56 N9 C57 N10 -164.5(10) . . . . ?
C56 N9 C73 C74 161.7(11) . . . . ?
C56 N9 C73 N20 -86.3(14) . . . . ?
C14 C11 C12 C13 174.1(10) . . . . ?
C14 C11 C10 C9 -173.6(12) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C14 C18 C17 N2 -3(3) . . . . ?
C102 N37 C80 N23 -78.8(13) . . . . ?
C102 N37 C79 O26 -175.4(10) . . . . ?
C102 N37 C79 N38 3.2(11) . . . . ?
C102 N30 C87 O30 172.8(9) . . . . ?
C102 N30 C87 N29 0.8(11) . . . . ?
C102 N30 C88 N36 83.1(13) . . . . ?
C82 N24 C81 O27 -6.8(17) . . . . ?
C82 N24 C81 N23 170.5(9) . . . . ?
C82 N24 C99 N35 79.3(12) . . . . ?
C82 N24 C99 C100 -170.3(9) . . . . ?
C82 N25 C98 N34 -87.2(11) . . . . ?
C82 N25 C98 C97 161.1(8) . . . . ?
C82 N25 C83 N26 -162.2(9) . . . . ?
C82 N25 C83 O28 19.8(16) . . . . ?
C13 N1 C8 C5 -51.6(14) . . . . ?
C13 N1 C9 C10 -3.2(19) . . . . ?
C57 N9 C56 N8 -115.8(12) . . . . ?
C57 N9 C73 C74 4.3(13) . . . . ?
C57 N9 C73 N20 116.3(12) . . . . ?
C57 N10 C58 N11 110.8(13) . . . . ?
C5 C6 C7 C2 -1.7(15) . . . . ?
C77 N16 C63 N15 -11.5(14) . . . . ?
C77 N16 C63 O25 172.9(14) . . . . ?
C77 N13 C61 N14 0.5(13) . . . . ?
C77 N13 C61 O21 -179.7(11) . . . . ?
C77 N13 C60 N12 -83.7(15) . . . 5_676 ?
C61 N14 C78 N15 120.5(12) . . . . ?
C61 N14 C78 C77 9.0(12) . . . . ?
C61 N14 C70 N22 -127.4(12) . . . . ?
C61 N13 C77 N16 -107.5(13) . . . . ?
C61 N13 C77 C78 4.9(13) . . . . ?
C61 N13 C60 N12 113.9(13) . . . 5_676 ?
C67 N20 C68 N21 114.0(14) . . . . ?
C54 C50 C51 C52 2.2(16) . . . . ?
C54 C50 C47 C46 133.0(12) . . . . ?
C54 C50 C47 C48 -46.2(17) . . . . ?
C26 N3 C31 C30 -172.7(10) . . . . ?
C26 N3 C27 C28 171.4(10) . . . . ?
C10 C11 C12 C13 -4.8(16) . . . . ?
C10 C11 C14 C15 18.7(17) . . . . ?
C10 C11 C14 C18 -163.5(13) . . . . ?
C69 N22 C70 N14 122.6(13) . . . . ?
C69 N21 C68 N20 -99.3(16) . . . . ?
C60 N12 C59 N11 163.4(13) 5_676 . . . ?
C60 N12 C59 O20 -16(2) 5_676 . . . ?
C60 N12 C76 N17 85.6(15) 5_676 . . . ?
C60 N12 C76 C75 -163.3(11) 5_676 . . . ?
C60 N13 C77 N16 88.8(15) . . . . ?
C60 N13 C77 C78 -158.8(11) . . . . ?
C60 N13 C61 N14 164.6(10) . . . . ?
C60 N13 C61 O21 -15.6(19) . . . . ?
C71 N7 C55 O18 178.4(10) . . . . ?
C71 N7 C55 N8 0.3(13) . . . . ?
C71 N7 C62 N15 74.9(16) . . . . ?
C71 C72 N21 C69 -12.3(13) . . . . ?
C71 C72 N21 C68 163.4(11) . . . . ?
C71 C72 N8 C55 -9.9(13) . . . . ?
C71 C72 N8 C56 -171.9(10) . . . . ?
C71 N22 C70 N14 -84.1(15) . . . . ?
C91 N32 C96 N27 89.2(10) . . . . ?
C91 N32 C96 C95 -160.0(8) . . . . ?
C91 N32 C90 O31 -18.9(15) . . . . ?
C91 N32 C90 N31 160.4(8) . . . . ?
C91 N33 C97 N26 -85.0(10) . . . . ?
C91 N33 C97 C98 162.0(8) . . . . ?
C91 N33 C92 O32 19.1(16) . . . . ?
C91 N33 C92 N34 -162.1(9) . . . . ?
C63 N16 C77 N13 124.5(13) . . . . ?
C63 N16 C77 C78 11.7(13) . . . . ?
C63 N15 C78 N14 -110.7(13) . . . . ?
C63 N15 C78 C77 0.7(13) . . . . ?
C63 N15 C62 N7 117.1(14) . . . . ?
C36 C32 C29 C28 -159.3(12) . . . . ?
C36 C32 C29 C30 23.4(17) . . . . ?
C36 C32 C33 C34 0.8(18) . . . . ?
C65 N18 C75 N11 -114.1(13) . . . . ?
C65 N18 C75 C76 -4.0(14) . . . . ?
C65 N18 C66 N19 110.0(14) . . . . ?
C65 N17 C64 N16 -126.2(13) . . . 5_676 ?
C65 N17 C76 N12 117.0(13) . . . . ?
C65 N17 C76 C75 4.8(14) . . . . ?
C75 N18 C65 N17 7.1(14) . . . . ?
C75 N18 C65 O24 -173.7(12) . . . . ?
C75 N18 C66 N19 -91.1(15) . . . . ?
C75 N11 C59 N12 -4.1(14) . . . . ?
C75 N11 C59 O20 175.0(11) . . . . ?
C75 N11 C58 N10 78.7(15) . . . . ?
C33 C32 C29 C28 24.8(16) . . . . ?
C33 C32 C29 C30 -152.4(11) . . . . ?
C33 C32 C36 C35 1.5(19) . . . . ?
C34 N4 C35 C36 3(2) . . . . ?
C72 C71 N22 C69 -6.1(13) . . . . ?
C72 C71 N22 C70 -161.7(11) . . . . ?
C72 N21 C68 N20 85.6(16) . . . . ?
C39 C38 C43 C42 -0.6(17) . . . . ?
C40 C41 C44 N5 -71.7(15) . . . . ?
C73 N9 C56 N8 88.4(13) . . . . ?
C73 N9 C57 O19 171.8(11) . . . . ?
C73 N9 C57 N10 -6.8(13) . . . . ?
C73 C74 N19 C67 4.9(13) . . . . ?
C73 C74 N19 C66 176.6(11) . . . . ?
C73 C74 N10 C57 -3.9(13) . . . . ?
C73 C74 N10 C58 -164.8(11) . . . . ?
C73 N20 C68 N21 -76.7(17) . . . . ?
C15 C14 C18 C17 4(2) . . . . ?
C66 N18 C65 N17 167.3(12) . . . . ?
C66 N18 C65 O24 -14(2) . . . . ?
C66 N18 C75 N11 85.1(15) . . . . ?
C66 N18 C75 C76 -164.8(11) . . . . ?
C74 C73 N20 C67 -1.0(12) . . . . ?
C74 C73 N20 C68 -171.3(12) . . . . ?
C74 N10 C58 N11 -89.8(14) . . . . ?
N22 C69 N21 C72 9.1(14) . . . . ?
N22 C69 N21 C68 -166.6(11) . . . . ?
N22 C71 C72 N21 10.7(12) . . . . ?
N22 C71 C72 N8 -110.6(10) . . . . ?
N21 C69 N22 C71 -1.6(13) . . . . ?
N21 C69 N22 C70 154.7(11) . . . . ?
N21 C72 N8 C55 -123.1(13) . . . . ?
N21 C72 N8 C56 74.8(16) . . . . ?
N8 C72 N21 C69 102.1(14) . . . . ?
N8 C72 N21 C68 -82.2(16) . . . . ?
N20 C67 N19 C66 -177.6(11) . . . . ?
N20 C67 N19 C74 -5.7(13) . . . . ?
N20 C73 C74 N19 -2.3(12) . . . . ?
N20 C73 C74 N10 -121.7(9) . . . . ?
N19 C67 N20 C73 4.1(13) . . . . ?
N19 C67 N20 C68 174.5(12) . . . . ?
N19 C74 N10 C57 -116.3(13) . . . . ?
N19 C74 N10 C58 82.8(15) . . . . ?
N10 C74 N19 C67 116.5(13) . . . . ?
N10 C74 N19 C66 -71.8(16) . . . . ?
C64 N17 C65 N18 -163.0(11) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C76 N12 -87.9(15) . . . . ?
C64 N17 C76 C75 159.8(12) . . . . ?
C64 N16 C77 N13 -87.3(15) 5_676 . . . ?
C64 N16 C77 C78 159.9(11) 5_676 . . . ?
C64 N16 C63 N15 -161.2(11) 5_676 . . . ?
C64 N16 C63 O25 23(2) 5_676 . . . ?
C62 N7 C55 O18 2.3(18) . . . . ?
C62 N7 C55 N8 -175.9(10) . . . . ?
C62 N7 C71 C72 169.9(11) . . . . ?
C62 N7 C71 N22 -77.0(15) . . . . ?
C62 N15 C78 N14 88.0(14) . . . . ?
C62 N15 C78 C77 -160.6(11) . . . . ?
C62 N15 C63 N16 167.1(12) . . . . ?
C62 N15 C63 O25 -17(2) . . . . ?
C70 N14 C78 N15 -81.8(15) . . . . ?
C70 N14 C78 C77 166.7(11) . . . . ?
C70 N14 C61 N13 -165.5(11) . . . . ?
C70 N14 C61 O21 14.7(18) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C58 N11 C59 N12 -175.6(10) . . . . ?
C58 N11 C59 O20 3.6(19) . . . . ?
C58 N11 C75 N18 -75.0(15) . . . . ?
C58 N11 C75 C76 173.6(10) . . . . ?
C76 N17 C65 N18 -7.4(14) . . . . ?
C76 N17 C65 O24 173.4(12) . . . . ?
C76 N17 C64 N16 80.7(16) . . . 5_676 ?
C76 N12 C59 N11 4.1(14) . . . . ?
C76 N12 C59 O20 -175.1(11) . . . . ?
C18 C14 C15 C16 -3.1(18) . . . . ?
C17 N2 C16 C15 1(2) . . . . ?
C16 N2 C17 C18 0(3) . . . . ?
C4 C3 C2 C1 179.0(10) . . . . ?
C4 C3 C2 C7 1.2(16) . . . . ?
C95 N28 C86 N29 -84.3(11) . . . 7_676 ?
C95 N28 C85 O29 -171.8(9) . . . . ?
C95 N28 C85 N27 4.5(10) . . . . ?
C95 N31 C90 N32 -2.4(11) . . . . ?
C95 N31 C90 O31 176.9(10) . . . . ?
C95 N31 C89 N38 84.4(11) . . . 7_676 ?
C89 N31 C90 N32 -170.7(8) . . . . ?
C89 N31 C90 O31 8.6(16) . . . . ?
C89 N31 C95 N28 -79.4(11) . . . . ?
C89 N31 C95 C96 167.1(8) . . . . ?
C89 N38 C79 O26 14.2(15) 7_676 . . . ?
C89 N38 C79 N37 -164.3(8) 7_676 . . . ?
C89 N38 C101 N29 -83.6(11) 7_676 . . . ?
C89 N38 C101 C102 163.3(8) 7_676 . . . ?
C23 C22 C21 C20 -2.4(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.389 0.250 1046.2 170.6 ?
2 0.000 -0.166 0.750 1046.2 170.5 ?
3 0.188 0.333 0.186 53.7 24.9 ?
4 0.188 0.667 0.686 53.7 28.6 ?
5 0.183 0.140 0.913 9.1 0.0 ?
6 0.183 0.860 0.413 9.1 0.0 ?
7 0.500 -0.162 0.750 1046.2 170.5 ?
8 0.500 0.123 0.250 1046.2 170.6 ?
9 0.312 0.167 0.814 53.7 27.0 ?
10 0.312 0.833 0.314 53.7 23.4 ?
11 0.317 0.360 0.087 9.1 0.8 ?
12 0.317 0.640 0.587 9.1 0.8 ?
13 0.688 0.167 0.686 53.7 28.6 ?
14 0.688 0.833 0.186 53.7 24.9 ?
15 0.683 0.360 0.413 9.1 0.0 ?
16 0.683 0.640 0.913 9.1 0.0 ?
17 0.812 0.333 0.314 53.7 23.4 ?
18 0.812 0.667 0.814 53.7 27.0 ?
19 0.817 0.140 0.587 9.1 0.8 ?
20 0.817 0.860 0.087 9.1 0.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_290K_B2 
;
PROBLEM: D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_290K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT975_U3bcbpy3CB8_290K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 1.09Ang From O17 . 2.03 eA-3
RESPONSE: The residual electron density 1.09 angstrom from O17 is low and is 
not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_290K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.74 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_330K_B
_database_code_depnum_ccdc_archive 'CCDC 2218710'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   49.979(3)
_cell_length_b                   17.1586(12)
_cell_length_c                   35.912(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.778(2)
_cell_angle_gamma                90
_cell_volume                     24667(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      330.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16943
_reflns_number_total             28000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.182
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.012
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT342_U3bcbpy3CB8_330K_B  
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.021 Ang.
RESPONSE: The crystal selected for measurement has been measured before within
the range of 170-310 K. Measurement at 320 K has been performed using the 
same crystal in order to investigate temperature response. During measurement
a slight decay of intensities of reference frames could be already recognized, 
which causes the low bond precision on C-C bonds. This measurement has been 
chosen finally, as it directly refers to the measurement performed before from 
170-310 K.
;

_vrf_PLAT420_U3bcbpy3CB8_330K_B  
;
PROBLEM??D-H Bond Without Acceptor O16 --H16A . Please Check 
D-H Bond Without Acceptor O16 --H16B . Please Check 
D-H Bond Without Acceptor O17 --H17B . Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_330K_B  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT973_U3bcbpy3CB8_330K_B  
;
PROBLEM: B Check Calcd Positive Resid. Density on U1 1.78 eA-3 
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_330K_B  
;
PROBLEM: Check Calcd Resid. Dens. 0.71Ang From O17 . 1.85 eA-3 
Check Calcd Resid. Dens. 1.08Ang From O17 . 1.53 eA-3 
Check Calcd Resid. Dens. 0.82Ang From O17 . 1.52 eA-3 
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements. Moreover, The residual electron density from O17 is 
low and is not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_300K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218705'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H140 N44 O50 U6, C48 H48 N32 O16'
_chemical_formula_sum            'C204 H182 N76 O66 U6'
_chemical_formula_weight         6182.42
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.132(3)
_cell_length_b                   17.1643(12)
_cell_length_c                   36.047(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.895(2)
_cell_angle_gamma                90
_cell_volume                     24806(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7674.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12072
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            127890
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18419
_reflns_number_total             28125
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.532
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28125
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+451.8502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_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:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C96(H96), C101(H101), C98(H98), C99(H99), C102(H102),
 C100(H100), C78(H78), C73(H73), C71(H71), C75(H75), C74(H74), C72(H72),
 C77(H77), C76(H76)
3.c Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C8(H8A,H8B), C44(H44A,H44B),
 C80(H80A,H80B), C91(H91A,H91B), C56(H56A,H56B), C82(H82A,H82B), C88(H88A,H88B),
  C84(H84A,H84B), C62(H62A,H62B), C26(H26A,H26B), C70(H70A,H70B), C60(H60A,
 H60B), C66(H66A,H66B), C64(H64A,H64B), C58(H58A,H58B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C28(H28), C3(H3), C21(H21), C25(H25), C7(H7), C43(H43), C27(H27),
 C42(H42), C52(H52), C46(H46), C13(H13), C49(H49), C33(H33), C4(H4), C54(H54),
 C12(H12), C53(H53), C45(H45), C31(H31), C51(H51), C36(H36), C30(H30), C48(H48),
  C9(H9), C35(H35), C24(H24), C39(H39), C10(H10), C17(H17), C34(H34), C40(H40),
 C15(H15), C18(H18), C16(H16), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.16987(2) 0.13818(2) 0.65666(2) 0.02807(9) Uani 1 1 d . . . . .
U2 U 1.15675(2) -0.06689(2) 0.70813(2) 0.02904(9) Uani 1 1 d . . . . .
U3 U 1.09099(2) 0.08085(2) 0.63789(2) 0.04413(12) Uani 1 1 d . . . . .
O21 O 1.1094(2) 0.6760(6) 0.6127(4) 0.077(3) Uani 1 1 d . . . . .
O8 O 1.11268(16) 0.1646(4) 0.6121(3) 0.0396(17) Uani 1 1 d . . . . .
O7 O 1.14362(15) 0.0425(4) 0.6668(3) 0.0383(16) Uani 1 1 d . . . . .
O13 O 1.20676(17) -0.0630(4) 0.7163(3) 0.0418(17) Uani 1 1 d . . . . .
O12 O 1.21800(16) 0.0610(4) 0.7175(2) 0.0381(16) Uani 1 1 d . . . . .
O10 O 1.15877(17) 0.2529(4) 0.6114(2) 0.0405(17) Uani 1 1 d . . . . .
O14 O 1.18700(17) -0.1842(4) 0.7584(3) 0.0397(16) Uani 1 1 d . . . . .
O1 O 1.16796(18) 0.0843(4) 0.6129(2) 0.0407(16) Uani 1 1 d . . . . .
O15 O 1.14070(18) -0.1500(4) 0.7479(3) 0.0436(17) Uani 1 1 d . . . . .
O3 O 1.13931(18) -0.1294(4) 0.6593(2) 0.0461(18) Uani 1 1 d . . . . .
O16 O 1.22342(17) 0.1964(5) 0.6819(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 1.231643 0.170535 0.670579 0.083 Uiso 1 1 d R U . . .
H16B H 1.237883 0.190935 0.711399 0.083 Uiso 1 1 d R U . . .
O4 O 1.1766(2) -0.0113(4) 0.7586(3) 0.0470(18) Uani 1 1 d . . . . .
O2 O 1.17438(19) 0.1948(4) 0.7015(2) 0.0413(17) Uani 1 1 d . . . . .
O18 O 1.04881(18) 0.1852(4) 0.5950(3) 0.058(2) Uani 1 1 d . . . . .
O9 O 1.10341(18) -0.0330(4) 0.6816(3) 0.056(2) Uani 1 1 d . . . . .
O29 O 1.19980(18) 0.6492(4) 0.6037(3) 0.0457(18) Uani 1 1 d . . . . .
O6 O 1.10599(19) 0.1382(5) 0.6880(3) 0.054(2) Uani 1 1 d . . . . .
O5 O 1.0724(2) 0.0261(4) 0.5862(3) 0.066(3) Uani 1 1 d . . . . .
N33 N 1.1673(2) 0.7731(5) 0.2999(3) 0.0356(18) Uani 1 1 d . . . . .
O11 O 1.1148(2) 0.2193(5) 0.5414(3) 0.068(3) Uani 1 1 d . . . . .
N38 N 1.2001(2) 0.9630(5) 0.5842(3) 0.0366(19) Uani 1 1 d . . . . .
N28 N 1.2077(2) 0.7789(4) 0.6259(3) 0.0347(18) Uani 1 1 d . . . . .
N35 N 1.1146(2) 0.8981(5) 0.3492(3) 0.044(2) Uani 1 1 d . . . . .
O26 O 1.2240(2) 1.0454(5) 0.5609(3) 0.052(2) Uani 1 1 d . . . . .
N34 N 1.1334(2) 0.8435(5) 0.3064(3) 0.043(2) Uani 1 1 d . . . . .
N25 N 1.1738(2) 0.9493(5) 0.3373(3) 0.041(2) Uani 1 1 d . . . . .
O28 O 1.22933(19) 0.9801(5) 0.3797(3) 0.053(2) Uani 1 1 d . . . . .
N26 N 1.2057(2) 0.8811(5) 0.3263(3) 0.0369(19) Uani 1 1 d . . . . .
O32 O 1.1326(2) 0.7084(5) 0.3115(3) 0.061(2) Uani 1 1 d . . . . .
O22 O 0.9184(2) 0.3378(6) 0.5160(4) 0.079(3) Uani 1 1 d . . . . .
C19 C 1.22866(19) -0.0074(5) 0.7281(3) 0.0200(16) Uani 1 1 d . U . . .
C1 C 1.1369(3) 0.2671(6) 0.5686(4) 0.043(2) Uani 1 1 d . . . . .
N31 N 1.2446(2) 0.8898(5) 0.6501(3) 0.0361(19) Uani 1 1 d . . . . .
N3 N 1.38726(19) -0.0907(5) 0.8674(3) 0.0383(19) Uani 1 1 d . . . . .
N37 N 1.1682(2) 1.0111(5) 0.5134(3) 0.0398(19) Uani 1 1 d . . . . .
N2 N 1.2762(4) 0.7140(9) 0.4528(6) 0.091(5) Uani 1 1 d . . . . .
N29 N 1.1622(2) 0.8527(5) 0.5600(3) 0.039(2) Uani 1 1 d . . . . .
N19 N 0.9952(3) 0.4601(7) 0.6768(4) 0.062(3) Uani 1 1 d . . . . .
N1 N 1.1619(2) 0.5891(5) 0.4930(3) 0.041(2) Uani 1 1 d . . . . .
N10 N 1.0514(2) 0.4209(7) 0.7059(4) 0.056(3) Uani 1 1 d . . . . .
N20 N 0.9751(3) 0.3465(7) 0.6408(4) 0.062(3) Uani 1 1 d . . . . .
N21 N 0.9547(2) 0.2567(7) 0.5773(5) 0.067(3) Uani 1 1 d . . . . .
O23 O 0.9395(2) 0.4529(6) 0.6123(3) 0.070(3) Uani 1 1 d . . . . .
O30 O 1.1326(2) 0.7659(5) 0.4997(3) 0.059(2) Uani 1 1 d . . . . .
N32 N 1.2884(2) 0.8090(4) 0.6852(3) 0.0355(18) Uani 1 1 d . . . . .
N22 N 0.9403(2) 0.2254(6) 0.5079(4) 0.065(3) Uani 1 1 d . . . . .
N27 N 1.2505(2) 0.6983(4) 0.6639(3) 0.0354(18) Uani 1 1 d . . . . .
N7 N 0.9931(2) 0.1592(6) 0.5412(4) 0.057(3) Uani 1 1 d . . . . .
N14 N 1.0727(2) 0.7754(6) 0.5675(4) 0.063(3) Uani 1 1 d . . . . .
N8 N 1.0104(2) 0.2103(6) 0.6085(4) 0.056(3) Uani 1 1 d . . . . .
O31 O 1.2916(2) 0.9268(4) 0.6577(3) 0.054(2) Uani 1 1 d . . . . .
N6 N 1.2290(3) -0.2568(7) 1.1169(4) 0.058(3) Uani 1 1 d . . . . .
N5 N 1.1823(3) -0.4369(5) 0.9122(3) 0.047(2) Uani 1 1 d . . . . .
N24 N 1.1518(2) 1.0086(5) 0.3746(3) 0.043(2) Uani 1 1 d . . . . .
O33 O 1.1040(2) 0.7905(5) 0.3777(3) 0.063(2) Uani 1 1 d . . . . .
N23 N 1.1505(2) 1.0254(5) 0.4348(3) 0.044(2) Uani 1 1 d . . . . .
N30 N 1.1322(2) 0.8976(6) 0.4884(3) 0.048(2) Uani 1 1 d . . . . .
O19 O 1.0811(2) 0.3496(5) 0.6875(3) 0.062(2) Uani 1 1 d . . . . .
O25 O 0.9696(2) 0.7992(6) 0.5228(4) 0.087(3) Uani 1 1 d . . . . .
C97 C 1.1724(2) 0.8524(5) 0.2910(3) 0.032(2) Uani 1 1 d . . . . .
H97 H 1.166291 0.858088 0.259784 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1387(3) 0.4945(5) 0.5215(4) 0.038(2) Uani 1 1 d . . . . .
C95 C 1.2343(3) 0.8251(5) 0.6644(3) 0.035(2) Uani 1 1 d . . . . .
H95 H 1.228528 0.842414 0.684658 0.042 Uiso 1 1 calc R U . . .
C96 C 1.2643(2) 0.7705(6) 0.6899(3) 0.035(2) Uani 1 1 d . . . . .
H96 H 1.273297 0.763810 0.722528 0.042 Uiso 1 1 calc R U . . .
O20 O 1.1103(2) 0.5509(6) 0.7013(3) 0.067(2) Uani 1 1 d . . . . .
O27 O 1.1968(2) 1.0670(5) 0.4410(3) 0.063(2) Uani 1 1 d . . . . .
C37 C 1.1652(2) -0.1961(5) 0.7649(3) 0.033(2) Uani 1 1 d . . . . .
C29 C 1.4376(2) -0.0630(6) 0.9593(4) 0.042(2) Uani 1 1 d . . . . .
N9 N 1.0313(2) 0.3075(6) 0.6698(4) 0.061(3) Uani 1 1 d . . . . .
N4 N 1.5243(3) -0.0089(9) 1.0964(4) 0.074(4) Uani 1 1 d . . . . .
N36 N 1.1143(2) 0.9139(6) 0.4101(3) 0.049(2) Uani 1 1 d . . . . .
N13 N 1.0789(2) 0.7406(6) 0.6312(4) 0.067(3) Uani 1 1 d . . . . .
C79 C 1.1998(3) 1.0101(6) 0.5530(4) 0.038(2) Uani 1 1 d . . . . .
C2 C 1.1376(3) 0.3451(5) 0.5519(3) 0.036(2) Uani 1 1 d . . . . .
C22 C 1.3071(2) -0.1201(6) 0.8006(3) 0.038(2) Uani 1 1 d . . . . .
H22 H 1.315128 -0.165432 0.818229 0.045 Uiso 1 1 calc R U . . .
O24 O 0.9658(2) 0.6476(6) 0.6093(4) 0.076(3) Uani 1 1 d . . . . .
O17 O 1.0377(3) 0.0421(6) 0.6326(4) 0.085(3) Uani 1 1 d . U . . .
H17A H 1.025581 0.082208 0.625814 0.127 Uiso 1 1 d R U . . .
H17B H 1.043561 0.028548 0.659204 0.127 Uiso 1 1 d R U . . .
C89 C 1.2272(3) 0.9639(6) 0.6329(4) 0.045(3) Uani 1 1 d . . . . .
H89A H 1.218517 0.977366 0.649997 0.054 Uiso 1 1 calc R U . . .
H89B H 1.242916 1.003994 0.638873 0.054 Uiso 1 1 calc R U . . .
C86 C 1.1721(2) 0.7992(7) 0.5977(4) 0.044(3) Uani 1 1 d . . . . .
H86A H 1.158982 0.751964 0.584723 0.052 Uiso 1 1 calc R U . . .
H86B H 1.167281 0.822819 0.617481 0.052 Uiso 1 1 calc R U . . .
C32 C 1.4665(3) -0.0467(7) 1.0074(4) 0.043(2) Uani 1 1 d . . . . .
C28 C 1.4323(3) -0.1384(7) 0.9410(4) 0.051(3) Uani 1 1 d . . . . .
H28 H 1.445841 -0.179469 0.959877 0.062 Uiso 1 1 calc R U . . .
C90 C 1.2764(3) 0.8804(6) 0.6634(4) 0.039(2) Uani 1 1 d . . . . .
C93 C 1.1058(3) 0.8620(7) 0.3066(4) 0.049(3) Uani 1 1 d . . . . .
H93A H 1.093473 0.814468 0.301371 0.058 Uiso 1 1 calc R U . . .
H93B H 1.091024 0.896832 0.280909 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1131(3) 0.3697(6) 0.5062(4) 0.046(3) Uani 1 1 d . . . . .
H3 H 1.096175 0.335129 0.485775 0.055 Uiso 1 1 calc R U . . .
C85 C 1.2180(2) 0.7044(5) 0.6286(3) 0.033(2) Uani 1 1 d . . . . .
C101 C 1.1673(3) 0.9354(6) 0.5668(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 1.160195 0.955852 0.585030 0.046 Uiso 1 1 calc R U . . .
C98 C 1.1499(3) 0.9005(6) 0.2973(4) 0.038(2) Uani 1 1 d . . . . .
H98 H 1.134007 0.931797 0.269769 0.045 Uiso 1 1 calc R U . . .
C81 C 1.1698(3) 1.0366(6) 0.4198(4) 0.046(3) Uani 1 1 d . . . . .
C21 C 1.2747(2) -0.0982(5) 0.7794(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 1.260732 -0.129307 0.782027 0.040 Uiso 1 1 calc R U . . .
C25 C 1.2836(2) 0.0164(6) 0.7504(4) 0.040(2) Uani 1 1 d . . . . .
H25 H 1.276149 0.063850 0.734848 0.047 Uiso 1 1 calc R U . . .
C38 C 1.1666(3) -0.2670(6) 0.7913(3) 0.038(2) Uani 1 1 d . . . . .
C7 C 1.1619(3) 0.3965(6) 0.5808(3) 0.036(2) Uani 1 1 d . . . . .
H7 H 1.178535 0.381109 0.611157 0.043 Uiso 1 1 calc R U . . .
C50 C 1.2138(3) -0.3263(6) 1.0374(4) 0.045(3) Uani 1 1 d . . . . .
C99 C 1.1193(3) 0.9808(6) 0.3574(4) 0.041(2) Uani 1 1 d . . . . .
H99 H 1.101716 1.010419 0.330212 0.049 Uiso 1 1 calc R U . . .
C87 C 1.1430(3) 0.8310(6) 0.5153(4) 0.038(2) Uani 1 1 d . . . . .
C20 C 1.2625(2) -0.0290(5) 0.7537(3) 0.031(2) Uani 1 1 d . . . . .
C83 C 1.2046(3) 0.9417(6) 0.3504(4) 0.040(2) Uani 1 1 d . . . . .
C43 C 1.1907(3) -0.3221(6) 0.8059(4) 0.045(3) Uani 1 1 d . . . . .
H43 H 1.206429 -0.315917 0.800336 0.054 Uiso 1 1 calc R U . . .
C27 C 1.4069(3) -0.1508(6) 0.8949(4) 0.047(3) Uani 1 1 d . . . . .
H27 H 1.403104 -0.200580 0.882463 0.057 Uiso 1 1 calc R U . . .
C42 C 1.1913(3) -0.3874(6) 0.8290(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 1.207672 -0.425051 0.838951 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1378(3) 0.5766(5) 0.5044(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 1.115431 0.587267 0.476902 0.050 Uiso 1 1 calc R U . . .
H8B H 1.142829 0.613715 0.528057 0.050 Uiso 1 1 calc R U . . .
C52 C 1.2054(4) -0.2299(8) 1.0756(5) 0.062(3) Uani 1 1 d . . . . .
H52 H 1.194516 -0.185048 1.074448 0.074 Uiso 1 1 calc R U . . .
C46 C 1.1695(3) -0.3804(7) 0.9583(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 1.153509 -0.365769 0.962294 0.058 Uiso 1 1 calc R U . . .
C23 C 1.3280(2) -0.0753(6) 0.7960(3) 0.033(2) Uani 1 1 d . . . . .
C47 C 1.2027(3) -0.3652(6) 0.9934(4) 0.043(2) Uani 1 1 d . . . . .
C13 C 1.1933(3) 0.5712(6) 0.5223(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 1.200841 0.545673 0.549793 0.055 Uiso 1 1 calc R U . . .
C11 C 1.2050(3) 0.6260(6) 0.4715(4) 0.046(3) Uani 1 1 d . . . . .
C63 C 0.9997(3) 0.8038(8) 0.5476(5) 0.062(4) Uani 1 1 d . . . . .
C49 C 1.2144(3) -0.4247(6) 0.9449(5) 0.050(3) Uani 1 1 d . . . . .
H49 H 1.229642 -0.439895 0.939559 0.060 Uiso 1 1 calc R U . . .
C102 C 1.1455(3) 0.9687(6) 0.5164(4) 0.041(2) Uani 1 1 d . . . . .
H102 H 1.127596 1.002049 0.510885 0.049 Uiso 1 1 calc R U . . .
C33 C 1.4957(3) -0.0921(7) 1.0295(4) 0.055(3) Uani 1 1 d . . . . .
H33 H 1.496626 -0.135143 1.014615 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1130(3) 0.4416(6) 0.4903(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 1.096416 0.455833 0.459748 0.051 Uiso 1 1 calc R U . . .
C54 C 1.2390(3) -0.3542(8) 1.0799(4) 0.056(3) Uani 1 1 d . . . . .
H54 H 1.251165 -0.397285 1.082190 0.067 Uiso 1 1 calc R U . . .
C12 C 1.2155(3) 0.5898(6) 0.5128(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 1.238013 0.577948 0.534571 0.051 Uiso 1 1 calc R U . . .
C100 C 1.1184(3) 0.9928(7) 0.3992(4) 0.048(3) Uani 1 1 d . . . . .
H100 H 1.100118 1.027043 0.391499 0.058 Uiso 1 1 calc R U . . .
C94 C 1.1104(3) 0.8593(7) 0.3787(4) 0.051(3) Uani 1 1 d . . . . .
C53 C 1.2465(3) -0.3192(8) 1.1189(5) 0.062(3) Uani 1 1 d . . . . .
H53 H 1.264073 -0.338497 1.147708 0.074 Uiso 1 1 calc R U . . .
C92 C 1.1434(3) 0.7687(6) 0.3062(4) 0.042(2) Uani 1 1 d . . . . .
C44 C 1.1702(3) -0.4660(6) 0.8652(4) 0.051(3) Uani 1 1 d . . . . .
H44A H 1.148372 -0.489679 0.849547 0.061 Uiso 1 1 calc R U . . .
H44B H 1.185472 -0.504811 0.868204 0.061 Uiso 1 1 calc R U . . .
C80 C 1.1587(3) 1.0629(6) 0.4758(4) 0.047(3) Uani 1 1 d . . . . .
H80A H 1.139628 1.093289 0.467866 0.056 Uiso 1 1 calc R U . . .
H80B H 1.176929 1.098841 0.486533 0.056 Uiso 1 1 calc R U . . .
C45 C 1.1595(3) -0.4161(7) 0.9182(4) 0.050(3) Uani 1 1 d . . . . .
H45 H 1.137046 -0.425947 0.895135 0.060 Uiso 1 1 calc R U . . .
C31 C 1.3911(3) -0.0191(6) 0.8850(4) 0.051(3) Uani 1 1 d . . . . .
H31 H 1.377032 0.021231 0.866059 0.061 Uiso 1 1 calc R U . . .
C91 C 1.1764(2) 0.7063(6) 0.2847(4) 0.039(2) Uani 1 1 d . . . . .
H91A H 1.164585 0.660603 0.283641 0.047 Uiso 1 1 calc R U . . .
H91B H 1.169531 0.715801 0.253546 0.047 Uiso 1 1 calc R U . . .
C41 C 1.1684(3) -0.3974(6) 0.8376(4) 0.050(3) Uani 1 1 d . . . . .
C55 C 1.0203(3) 0.1846(6) 0.5828(5) 0.054(3) Uani 1 1 d . . . . .
C51 C 1.1954(3) -0.2604(7) 1.0350(5) 0.057(3) Uani 1 1 d . . . . .
H51 H 1.177459 -0.240048 1.006883 0.068 Uiso 1 1 calc R U . . .
C36 C 1.4672(3) 0.0172(9) 1.0307(4) 0.069(4) Uani 1 1 d . . . . .
H36 H 1.448565 0.048922 1.017695 0.083 Uiso 1 1 calc R U . . .
C56 C 1.0338(3) 0.2286(7) 0.6586(5) 0.062(4) Uani 1 1 d . . . . .
H56A H 1.029511 0.193321 0.675521 0.074 Uiso 1 1 calc R U . . .
H56B H 1.056384 0.219430 0.668977 0.074 Uiso 1 1 calc R U . . .
C82 C 1.1622(3) 1.0212(6) 0.3458(4) 0.048(3) Uani 1 1 d . . . . .
H82A H 1.180134 1.059155 0.360448 0.058 Uiso 1 1 calc R U . . .
H82B H 1.143721 1.042550 0.316301 0.058 Uiso 1 1 calc R U . . .
C61 C 1.0893(3) 0.7248(7) 0.6040(5) 0.059(3) Uani 1 1 d . . . . .
C65 C 0.9954(4) 0.6452(9) 0.6407(5) 0.064(4) Uani 1 1 d . . . . .
C88 C 1.1047(3) 0.8967(8) 0.4400(4) 0.048(3) Uani 1 1 d . . . . .
H88A H 1.088315 0.934688 0.434323 0.058 Uiso 1 1 calc R U . . .
H88B H 1.094257 0.845767 0.432007 0.058 Uiso 1 1 calc R U . . .
C78 C 1.0537(3) 0.8326(7) 0.5721(5) 0.068(4) Uani 1 1 d . . . . .
H78 H 1.063172 0.884996 0.577713 0.081 Uiso 1 1 calc R U . . .
C30 C 1.4156(3) -0.0062(7) 0.9309(4) 0.051(3) Uani 1 1 d . . . . .
H30 H 1.417507 0.042903 0.943204 0.061 Uiso 1 1 calc R U . . .
C84 C 1.2685(3) 0.6253(6) 0.6805(4) 0.040(2) Uani 1 1 d . . . . .
H84A H 1.252763 0.582710 0.664446 0.048 Uiso 1 1 calc R U . . .
H84B H 1.278664 0.620183 0.713322 0.048 Uiso 1 1 calc R U . . .
C48 C 1.2259(3) -0.3910(7) 0.9859(4) 0.051(3) Uani 1 1 d . . . . .
H48 H 1.248655 -0.384867 1.008831 0.061 Uiso 1 1 calc R U . . .
C59 C 1.0878(3) 0.5828(8) 0.7003(4) 0.054(3) Uani 1 1 d . . . . .
C62 C 0.9957(3) 0.1234(8) 0.5072(6) 0.082(5) Uani 1 1 d . . . . .
H62A H 1.019016 0.113828 0.521386 0.098 Uiso 1 1 calc R U . . .
H62B H 0.984471 0.073260 0.498587 0.098 Uiso 1 1 calc R U . . .
C9 C 1.1501(3) 0.6212(8) 0.4523(5) 0.061(4) Uani 1 1 d . . . . .
H9 H 1.127330 0.630820 0.431133 0.073 Uiso 1 1 calc R U . . .
C14 C 1.2288(4) 0.6531(7) 0.4629(5) 0.057(3) Uani 1 1 d . . . . .
C26 C 1.3632(3) -0.1045(7) 0.8165(4) 0.046(3) Uani 1 1 d . . . . .
H26A H 1.362284 -0.159919 0.810548 0.055 Uiso 1 1 calc R U . . .
H26B H 1.371243 -0.078462 0.801083 0.055 Uiso 1 1 calc R U . . .
C35 C 1.4969(3) 0.0339(9) 1.0749(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 1.497297 0.078339 1.089976 0.083 Uiso 1 1 calc R U . . .
C24 C 1.3159(3) -0.0075(7) 0.7700(4) 0.049(3) Uani 1 1 d . . . . .
H24 H 1.329483 0.021852 0.765785 0.059 Uiso 1 1 calc R U . . .
C39 C 1.1432(3) -0.2773(8) 0.7986(4) 0.059(4) Uani 1 1 d . . . . .
H39 H 1.126534 -0.240239 0.787996 0.071 Uiso 1 1 calc R U . . .
C67 C 0.9671(4) 0.4206(9) 0.6406(5) 0.060(3) Uani 1 1 d . . . . .
C73 C 1.0087(3) 0.3281(8) 0.6799(5) 0.062(4) Uani 1 1 d . . . . .
H73 H 1.008767 0.288739 0.699614 0.074 Uiso 1 1 calc R U . . .
C71 C 0.9632(3) 0.1650(8) 0.5387(5) 0.066(4) Uani 1 1 d . . . . .
H71 H 0.951911 0.114514 0.531125 0.079 Uiso 1 1 calc R U . . .
C10 C 1.1711(3) 0.6406(8) 0.4408(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 1.162391 0.663669 0.412237 0.079 Uiso 1 1 calc R U . . .
C57 C 1.0574(3) 0.3591(7) 0.6873(4) 0.052(3) Uani 1 1 d . . . . .
C75 C 1.0469(3) 0.6087(8) 0.7108(5) 0.062(3) Uani 1 1 d . . . . .
H75 H 1.052387 0.620429 0.741337 0.075 Uiso 1 1 calc R U . . .
C74 C 1.0222(3) 0.4057(9) 0.7055(5) 0.060(3) Uani 1 1 d . . . . .
H74 H 1.028484 0.402720 0.736959 0.072 Uiso 1 1 calc R U . . .
C70 C 1.0845(3) 0.7857(9) 0.5409(6) 0.080(5) Uani 1 1 d . . . . .
H70A H 1.102614 0.749302 0.551771 0.096 Uiso 1 1 calc R U . . .
H70B H 1.093532 0.837918 0.546187 0.096 Uiso 1 1 calc R U . . .
N15 N 1.0184(3) 0.8311(6) 0.5344(4) 0.070(3) Uani 1 1 d . . . . .
N16 N 1.0216(3) 0.7793(6) 0.5932(4) 0.061(3) Uani 1 1 d . . . . .
N17 N 1.0193(3) 0.6944(7) 0.6454(4) 0.074(3) Uani 1 1 d . . . . .
N18 N 1.0117(3) 0.5927(7) 0.6765(4) 0.066(3) Uani 1 1 d . . . . .
N11 N 1.0706(2) 0.5526(7) 0.7139(4) 0.060(3) Uani 1 1 d . . . . .
N12 N 1.0773(2) 0.6566(7) 0.6836(4) 0.066(3) Uani 1 1 d . . . . .
C69 C 0.9366(3) 0.2794(9) 0.5325(6) 0.068(4) Uani 1 1 d . . . . .
C17 C 1.2821(5) 0.6566(9) 0.4800(7) 0.095(6) Uani 1 1 d . . . . .
H17 H 1.303163 0.634153 0.496208 0.114 Uiso 1 1 calc R U . . .
C34 C 1.5230(3) -0.0714(10) 1.0737(5) 0.074(4) Uani 1 1 d . . . . .
H34 H 1.541732 -0.103422 1.088421 0.088 Uiso 1 1 calc R U . . .
C40 C 1.1440(4) -0.3418(9) 0.8213(5) 0.069(4) Uani 1 1 d . . . . .
H40 H 1.127780 -0.348300 0.825887 0.082 Uiso 1 1 calc R U . . .
C15 C 1.2199(4) 0.7115(8) 0.4305(5) 0.065(4) Uani 1 1 d . . . . .
H15 H 1.198533 0.732755 0.411884 0.078 Uiso 1 1 calc R U . . .
C60 C 1.0960(3) 0.7124(9) 0.6774(6) 0.084(5) Uani 1 1 d . . . . .
H60A H 1.101715 0.756367 0.697852 0.100 Uiso 1 1 calc R U . . .
H60B H 1.116708 0.688271 0.686780 0.100 Uiso 1 1 calc R U . . .
C72 C 0.9753(3) 0.1913(8) 0.5855(6) 0.071(4) Uani 1 1 d . . . . .
H72 H 0.972963 0.149917 0.602119 0.086 Uiso 1 1 calc R U . . .
C77 C 1.0550(3) 0.8026(7) 0.6129(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 1.062447 0.843592 0.636082 0.079 Uiso 1 1 calc R U . . .
C66 C 0.9948(4) 0.5421(9) 0.6874(6) 0.078(4) Uani 1 1 d . . . . .
H66A H 0.971762 0.559084 0.670369 0.093 Uiso 1 1 calc R U . . .
H66B H 1.004947 0.546947 0.720236 0.093 Uiso 1 1 calc R U . . .
C76 C 1.0523(3) 0.6807(9) 0.6894(5) 0.067(4) Uani 1 1 d . . . . .
H76 H 1.059853 0.726230 0.709805 0.080 Uiso 1 1 calc R U . . .
C64 C 1.0088(4) 0.7697(9) 0.6203(6) 0.082(5) Uani 1 1 d . . . . .
H64A H 0.984586 0.772368 0.599726 0.098 Uiso 1 1 calc R U . . .
H64B H 1.016853 0.812048 0.642485 0.098 Uiso 1 1 calc R U . . .
C58 C 1.0767(3) 0.4756(9) 0.7347(4) 0.068(4) Uani 1 1 d . . . . .
H58A H 1.097668 0.456001 0.742739 0.081 Uiso 1 1 calc R U . . .
H58B H 1.078876 0.480676 0.763279 0.081 Uiso 1 1 calc R U . . .
C18 C 1.2600(5) 0.6251(10) 0.4873(7) 0.086(5) Uani 1 1 d . . . . .
H18 H 1.266718 0.585289 0.508794 0.103 Uiso 1 1 calc R U . . .
C16 C 1.2458(5) 0.7358(10) 0.4281(6) 0.090(6) Uani 1 1 d . . . . .
H16 H 1.239808 0.772781 0.405467 0.108 Uiso 1 1 calc R U . . .
C68 C 0.9515(4) 0.2910(9) 0.6112(6) 0.081(5) Uani 1 1 d . . . . .
H68A H 0.929632 0.314929 0.594679 0.097 Uiso 1 1 calc R U . . .
H68B H 0.952292 0.249403 0.630035 0.097 Uiso 1 1 calc R U . . .
C6 C 1.1632(3) 0.4721(6) 0.5671(4) 0.044(3) Uani 1 1 d . . . . .
H6 H 1.179981 0.506428 0.588089 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7217(6) . ?
U1 O8 2.340(6) . ?
U1 O7 2.267(6) . ?
U1 O12 2.456(6) . ?
U1 O10 2.400(6) . ?
U1 O1 1.780(7) . ?
U1 O16 2.470(7) . ?
U1 O2 1.782(7) . ?
U2 U3 3.6995(5) . ?
U2 O7 2.237(6) . ?
U2 O13 2.344(7) . ?
U2 O14 2.518(6) . ?
U2 O15 2.473(7) . ?
U2 O3 1.780(7) . ?
U2 O4 1.744(7) . ?
U2 O9 2.309(7) . ?
U2 C37 2.871(10) . ?
U3 O8 2.308(6) . ?
U3 O7 2.275(6) . ?
U3 O18 2.479(7) . ?
U3 O9 2.346(7) . ?
U3 O6 1.780(9) . ?
U3 O5 1.770(9) . ?
U3 O17 2.648(10) . ?
O21 C61 1.196(14) . ?
O13 C19 1.318(10) . ?
O12 C19 1.251(10) . ?
O10 C1 1.268(12) . ?
O14 C37 1.265(11) . ?
O15 C37 1.267(11) . ?
O16 H16A 0.8588 . ?
O16 H16B 0.8586 . ?
O18 C55 1.215(13) . ?
O29 C85 1.246(11) . ?
N33 C97 1.454(12) . ?
N33 C92 1.351(13) . ?
N33 C91 1.458(13) . ?
O11 C1 1.247(13) . ?
N38 C79 1.380(13) . ?
N38 C89 1.437(13) . ?
N38 C101 1.444(13) . ?
N28 C95 1.455(12) . ?
N28 C86 1.469(12) . ?
N28 C85 1.361(11) . ?
N35 C93 1.457(13) . ?
N35 C99 1.439(13) . ?
N35 C94 1.373(14) . ?
O26 C79 1.227(12) . ?
N34 C93 1.425(14) . ?
N34 C98 1.442(13) . ?
N34 C92 1.379(13) . ?
N25 C98 1.462(13) . ?
N25 C83 1.326(13) . ?
N25 C82 1.470(13) . ?
O28 C83 1.231(12) . ?
N26 C97 1.451(12) . ?
N26 C83 1.377(13) . ?
N26 C84 1.458(13) 7_766 ?
O32 C92 1.236(13) . ?
O22 C69 1.241(16) . ?
C19 C20 1.409(11) . ?
C1 C2 1.479(13) . ?
N31 C95 1.445(11) . ?
N31 C89 1.454(13) . ?
N31 C90 1.367(13) . ?
N3 C27 1.358(13) . ?
N3 C31 1.342(13) . ?
N3 C26 1.489(13) . ?
N37 C79 1.355(13) . ?
N37 C102 1.407(13) . ?
N37 C80 1.442(13) . ?
N2 C17 1.29(2) . ?
N2 C16 1.28(2) . ?
N29 C86 1.456(14) . ?
N29 C101 1.437(12) . ?
N29 C87 1.344(13) . ?
N19 C67 1.392(18) . ?
N19 C74 1.448(16) . ?
N19 C66 1.462(18) . ?
N1 C8 1.503(13) . ?
N1 C13 1.301(14) . ?
N1 C9 1.330(14) . ?
N10 C57 1.382(16) . ?
N10 C74 1.477(15) . ?
N10 C58 1.410(17) . ?
N20 C67 1.333(17) . ?
N20 C73 1.438(16) . ?
N20 C68 1.389(18) . ?
N21 C69 1.351(18) . ?
N21 C72 1.430(16) . ?
N21 C68 1.45(2) . ?
O23 C67 1.251(15) . ?
O30 C87 1.218(12) . ?
N32 C96 1.472(12) . ?
N32 C90 1.382(13) . ?
N32 C91 1.436(13) 7_766 ?
N22 C71 1.447(16) . ?
N22 C70 1.434(19) 5_766 ?
N22 C69 1.369(18) . ?
N27 C96 1.455(12) . ?
N27 C85 1.340(12) . ?
N27 C84 1.445(12) . ?
N7 C55 1.358(16) . ?
N7 C62 1.45(2) . ?
N7 C71 1.447(15) . ?
N14 C61 1.365(17) . ?
N14 C78 1.442(16) . ?
N14 C70 1.408(19) . ?
N8 C55 1.363(17) . ?
N8 C56 1.482(17) . ?
N8 C72 1.462(15) . ?
O31 C90 1.204(12) . ?
N6 C52 1.310(17) . ?
N6 C53 1.359(16) . ?
N5 C49 1.321(16) . ?
N5 C44 1.504(14) . ?
N5 C45 1.330(14) . ?
N24 C81 1.392(14) . ?
N24 C99 1.433(13) . ?
N24 C82 1.429(14) . ?
O33 C94 1.218(14) . ?
N23 C81 1.374(14) . ?
N23 C100 1.438(14) . ?
N23 C80 1.427(13) . ?
N30 C87 1.382(14) . ?
N30 C102 1.465(13) . ?
N30 C88 1.433(14) . ?
O19 C57 1.197(14) . ?
O25 C63 1.209(14) . ?
C97 H97 0.9800 . ?
C97 C98 1.518(13) . ?
C5 C8 1.527(12) . ?
C5 C4 1.417(15) . ?
C5 C6 1.392(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.524(14) . ?
C96 H96 0.9800 . ?
O20 C59 1.234(15) . ?
O27 C81 1.205(13) . ?
C37 C38 1.521(13) . ?
C29 C32 1.473(15) . ?
C29 C28 1.404(15) . ?
C29 C30 1.362(14) . ?
N9 C56 1.439(17) . ?
N9 C73 1.427(15) . ?
N9 C57 1.379(16) . ?
N4 C35 1.321(18) . ?
N4 C34 1.329(19) . ?
N36 C100 1.458(15) . ?
N36 C94 1.390(15) . ?
N36 C88 1.451(13) . ?
N13 C61 1.387(18) . ?
N13 C60 1.43(2) . ?
N13 C77 1.432(16) . ?
C2 C3 1.403(14) . ?
C2 C7 1.352(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.367(13) . ?
C22 C23 1.390(14) . ?
O24 C65 1.214(16) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8503 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C32 C33 1.410(15) . ?
C32 C36 1.368(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.359(14) . ?
C101 H101 0.9800 . ?
C101 C102 1.561(14) . ?
C98 H98 0.9800 . ?
C21 H21 0.9300 . ?
C21 C20 1.401(12) . ?
C25 H25 0.9300 . ?
C25 C20 1.378(13) . ?
C25 C24 1.383(14) . ?
C38 C43 1.367(14) . ?
C38 C39 1.358(15) . ?
C7 H7 0.9300 . ?
C7 C6 1.403(14) . ?
C50 C47 1.490(15) . ?
C50 C54 1.358(15) . ?
C50 C51 1.428(15) . ?
C99 H99 0.9800 . ?
C99 C100 1.549(15) . ?
C43 H43 0.9300 . ?
C43 C42 1.385(14) . ?
C27 H27 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.372(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.336(17) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(16) . ?
C46 C45 1.362(16) . ?
C23 C26 1.532(13) . ?
C23 C24 1.383(14) . ?
C47 C48 1.413(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(15) . ?
C11 C12 1.392(15) . ?
C11 C14 1.481(15) . ?
C11 C10 1.384(17) . ?
C63 N15 1.364(17) . ?
C63 N16 1.383(17) . ?
C49 H49 0.9300 . ?
C49 C48 1.353(17) . ?
C102 H102 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.386(17) . ?
C4 H4 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.359(17) . ?
C12 H12 0.9300 . ?
C100 H100 0.9800 . ?
C53 H53 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.507(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C45 H45 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.363(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C41 C40 1.371(17) . ?
C51 H51 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.410(17) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C65 N17 1.389(18) . ?
C65 N18 1.370(18) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C78 H78 0.9800 . ?
C78 N15 1.448(15) . ?
C78 C77 1.52(2) . ?
C30 H30 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C48 H48 0.9300 . ?
C59 N11 1.329(16) . ?
C59 N12 1.365(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 N15 1.445(18) 5_766 ?
C9 H9 0.9300 . ?
C9 C10 1.384(17) . ?
C14 C15 1.392(18) . ?
C14 C18 1.34(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C35 H35 0.9300 . ?
C24 H24 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.363(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.48(2) . ?
C10 H10 0.9300 . ?
C75 H75 0.9800 . ?
C75 N18 1.448(17) . ?
C75 N11 1.481(16) . ?
C75 C76 1.57(2) . ?
C74 H74 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
N16 C77 1.428(16) . ?
N16 C64 1.470(19) . ?
N17 C76 1.469(16) . ?
N17 C64 1.483(19) . ?
N18 C66 1.428(19) . ?
N11 C58 1.459(18) . ?
N12 C60 1.448(18) . ?
N12 C76 1.448(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(19) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C72 H72 0.9800 . ?
C77 H77 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C76 H76 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C6 H6 0.9300 . ?

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
O8 U1 U3 36.52(16) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O10 71.7(2) . . ?
O8 U1 O16 141.9(2) . . ?
O7 U1 U3 35.06(16) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O10 141.6(2) . . ?
O7 U1 O16 147.3(2) . . ?
O12 U1 U3 112.74(16) . . ?
O12 U1 O16 67.7(2) . . ?
O10 U1 U3 107.82(17) . . ?
O10 U1 O12 138.8(2) . . ?
O10 U1 O16 71.1(2) . . ?
O1 U1 U3 102.4(2) . . ?
O1 U1 O8 95.8(3) . . ?
O1 U1 O7 92.2(3) . . ?
O1 U1 O12 90.7(3) . . ?
O1 U1 O10 87.5(3) . . ?
O1 U1 O16 90.3(3) . . ?
O1 U1 O2 176.1(3) . . ?
O16 U1 U3 167.2(2) . . ?
O2 U1 U3 81.4(2) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O12 87.8(3) . . ?
O2 U1 O10 91.2(3) . . ?
O2 U1 O16 85.8(3) . . ?
O7 U2 U3 35.27(16) . . ?
O7 U2 O13 85.7(2) . . ?
O7 U2 O14 163.8(2) . . ?
O7 U2 O15 143.3(2) . . ?
O7 U2 O9 73.0(2) . . ?
O7 U2 C37 169.0(3) . . ?
O13 U2 U3 120.87(18) . . ?
O13 U2 O14 78.2(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 104.1(3) . . ?
O14 U2 U3 160.93(15) . . ?
O14 U2 C37 26.1(2) . . ?
O15 U2 U3 109.00(16) . . ?
O15 U2 O14 52.2(2) . . ?
O15 U2 C37 26.1(2) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.3(3) . . ?
O3 U2 O13 89.7(3) . . ?
O3 U2 O14 87.4(3) . . ?
O3 U2 O15 95.0(3) . . ?
O3 U2 O9 89.0(3) . . ?
O3 U2 C37 90.8(3) . . ?
O4 U2 U3 93.1(2) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O13 87.6(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O15 83.7(3) . . ?
O4 U2 O3 175.2(3) . . ?
O4 U2 O9 95.0(4) . . ?
O4 U2 C37 86.0(3) . . ?
O9 U2 U3 37.72(18) . . ?
O9 U2 O13 158.5(3) . . ?
O9 U2 O14 123.2(2) . . ?
O9 U2 O15 71.8(2) . . ?
O9 U2 C37 97.4(3) . . ?
C37 U2 U3 134.96(18) . . ?
U2 U3 U1 69.134(10) . . ?
O8 U3 U1 37.10(15) . . ?
O8 U3 U2 105.12(15) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O9 142.1(2) . . ?
O8 U3 O17 145.7(3) . . ?
O7 U3 U1 34.91(15) . . ?
O7 U3 U2 34.58(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O18 144.6(2) . . ?
O7 U3 O9 71.6(2) . . ?
O7 U3 O17 143.4(3) . . ?
O18 U3 U1 109.75(17) . . ?
O18 U3 U2 176.5(2) . . ?
O18 U3 O17 71.9(3) . . ?
O9 U3 U1 105.85(17) . . ?
O9 U3 U2 37.02(17) . . ?
O9 U3 O18 143.5(2) . . ?
O9 U3 O17 71.9(3) . . ?
O6 U3 U1 85.0(3) . . ?
O6 U3 U2 91.4(2) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O18 85.1(3) . . ?
O6 U3 O9 90.0(3) . . ?
O6 U3 O17 90.3(4) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.7(3) . . ?
O5 U3 O8 89.1(3) . . ?
O5 U3 O7 93.6(4) . . ?
O5 U3 O18 90.8(3) . . ?
O5 U3 O9 91.4(3) . . ?
O5 U3 O6 174.8(4) . . ?
O5 U3 O17 85.3(4) . . ?
O17 U3 U1 174.9(2) . . ?
O17 U3 U2 108.9(2) . . ?
U3 O8 U1 106.4(3) . . ?
U1 O7 U3 110.0(3) . . ?
U2 O7 U1 138.4(3) . . ?
U2 O7 U3 110.2(3) . . ?
C19 O13 U2 132.9(5) . . ?
C19 O12 U1 142.1(6) . . ?
C1 O10 U1 131.4(6) . . ?
C37 O14 U2 92.7(5) . . ?
C37 O15 U2 94.8(6) . . ?
U1 O16 H16A 110.0 . . ?
U1 O16 H16B 109.6 . . ?
H16A O16 H16B 104.1 . . ?
C55 O18 U3 126.6(7) . . ?
U2 O9 U3 105.3(3) . . ?
C97 N33 C91 121.3(8) . . ?
C92 N33 C97 112.2(8) . . ?
C92 N33 C91 122.0(8) . . ?
C79 N38 C89 122.0(9) . . ?
C79 N38 C101 112.8(8) . . ?
C89 N38 C101 121.9(8) . . ?
C95 N28 C86 124.7(8) . . ?
C85 N28 C95 110.5(8) . . ?
C85 N28 C86 121.7(8) . . ?
C99 N35 C93 122.9(9) . . ?
C94 N35 C93 121.2(9) . . ?
C94 N35 C99 113.8(9) . . ?
C93 N34 C98 122.9(9) . . ?
C92 N34 C93 124.3(9) . . ?
C92 N34 C98 111.8(8) . . ?
C98 N25 C82 119.6(9) . . ?
C83 N25 C98 112.5(9) . . ?
C83 N25 C82 122.0(9) . . ?
C97 N26 C84 120.1(8) . 7_766 ?
C83 N26 C97 110.3(8) . . ?
C83 N26 C84 122.6(8) . 7_766 ?
O13 C19 C20 117.5(7) . . ?
O12 C19 O13 117.5(7) . . ?
O12 C19 C20 125.0(8) . . ?
O10 C1 C2 117.0(10) . . ?
O11 C1 O10 122.9(9) . . ?
O11 C1 C2 120.0(10) . . ?
C95 N31 C89 124.8(8) . . ?
C90 N31 C95 111.9(8) . . ?
C90 N31 C89 122.0(8) . . ?
C27 N3 C26 118.3(9) . . ?
C31 N3 C27 121.0(9) . . ?
C31 N3 C26 120.6(9) . . ?
C79 N37 C102 113.7(9) . . ?
C79 N37 C80 120.9(9) . . ?
C102 N37 C80 124.5(9) . . ?
C16 N2 C17 112.8(13) . . ?
C101 N29 C86 122.6(9) . . ?
C87 N29 C86 122.8(9) . . ?
C87 N29 C101 113.9(9) . . ?
C67 N19 C74 110.0(12) . . ?
C67 N19 C66 123.3(11) . . ?
C74 N19 C66 126.0(13) . . ?
C13 N1 C8 121.5(9) . . ?
C13 N1 C9 120.9(10) . . ?
C9 N1 C8 117.6(9) . . ?
C57 N10 C74 111.2(11) . . ?
C57 N10 C58 120.7(11) . . ?
C58 N10 C74 124.8(11) . . ?
C67 N20 C73 112.7(12) . . ?
C67 N20 C68 122.3(12) . . ?
C68 N20 C73 124.0(12) . . ?
C69 N21 C72 110.8(13) . . ?
C69 N21 C68 123.8(12) . . ?
C72 N21 C68 125.3(14) . . ?
C90 N32 C96 110.9(8) . . ?
C90 N32 C91 120.6(8) . 7_766 ?
C91 N32 C96 123.4(8) 7_766 . ?
C70 N22 C71 123.4(12) 5_766 . ?
C69 N22 C71 110.0(13) . . ?
C69 N22 C70 122.1(11) . 5_766 ?
C85 N27 C96 112.4(8) . . ?
C85 N27 C84 124.1(8) . . ?
C84 N27 C96 122.3(8) . . ?
C55 N7 C62 121.9(11) . . ?
C55 N7 C71 111.5(12) . . ?
C62 N7 C71 126.3(11) . . ?
C61 N14 C78 112.7(12) . . ?
C61 N14 C70 118.1(11) . . ?
C70 N14 C78 124.7(12) . . ?
C55 N8 C56 123.5(9) . . ?
C55 N8 C72 110.5(12) . . ?
C72 N8 C56 122.7(11) . . ?
C52 N6 C53 116.9(11) . . ?
C49 N5 C44 120.6(10) . . ?
C49 N5 C45 121.2(10) . . ?
C45 N5 C44 117.8(11) . . ?
C81 N24 C99 112.8(9) . . ?
C81 N24 C82 122.6(9) . . ?
C82 N24 C99 123.5(9) . . ?
C81 N23 C100 112.2(9) . . ?
C81 N23 C80 120.7(9) . . ?
C80 N23 C100 124.9(9) . . ?
C87 N30 C102 112.4(9) . . ?
C87 N30 C88 122.0(9) . . ?
C88 N30 C102 123.7(10) . . ?
N33 C97 H97 111.8 . . ?
N33 C97 C98 103.6(8) . . ?
N26 C97 N33 112.8(8) . . ?
N26 C97 H97 111.8 . . ?
N26 C97 C98 104.6(8) . . ?
C98 C97 H97 111.8 . . ?
C4 C5 C8 118.6(9) . . ?
C6 C5 C8 121.6(10) . . ?
C6 C5 C4 119.7(9) . . ?
N28 C95 H95 111.3 . . ?
N28 C95 C96 104.4(8) . . ?
N31 C95 N28 113.4(8) . . ?
N31 C95 H95 111.3 . . ?
N31 C95 C96 104.7(8) . . ?
C96 C95 H95 111.3 . . ?
N32 C96 C95 103.5(8) . . ?
N32 C96 H96 111.9 . . ?
N27 C96 N32 114.3(8) . . ?
N27 C96 C95 102.7(8) . . ?
N27 C96 H96 111.9 . . ?
C95 C96 H96 111.9 . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.3(9) . . ?
O14 C37 C38 121.7(8) . . ?
O15 C37 U2 59.2(5) . . ?
O15 C37 C38 118.0(8) . . ?
C38 C37 U2 174.8(7) . . ?
C28 C29 C32 120.2(9) . . ?
C30 C29 C32 121.9(10) . . ?
C30 C29 C28 117.9(10) . . ?
C73 N9 C56 121.4(10) . . ?
C57 N9 C56 121.0(9) . . ?
C57 N9 C73 113.9(12) . . ?
C35 N4 C34 116.0(12) . . ?
C94 N36 C100 112.4(9) . . ?
C94 N36 C88 121.4(9) . . ?
C88 N36 C100 123.5(10) . . ?
C61 N13 C60 122.8(11) . . ?
C61 N13 C77 112.6(12) . . ?
C60 N13 C77 122.8(14) . . ?
O26 C79 N38 125.1(10) . . ?
O26 C79 N37 127.5(10) . . ?
N37 C79 N38 107.4(9) . . ?
C3 C2 C1 122.2(9) . . ?
C7 C2 C1 120.5(9) . . ?
C7 C2 C3 117.3(9) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.6 . . ?
H17A O17 H17B 104.5 . . ?
N38 C89 N31 113.4(8) . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
N28 C86 H86A 109.0 . . ?
N28 C86 H86B 109.0 . . ?
N29 C86 N28 112.9(8) . . ?
N29 C86 H86A 109.0 . . ?
N29 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
C33 C32 C29 120.9(10) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 117.5(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(10) . . ?
C27 C28 H28 120.4 . . ?
N31 C90 N32 108.9(8) . . ?
O31 C90 N31 125.8(10) . . ?
O31 C90 N32 125.3(10) . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.8(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(11) . . ?
C4 C3 H3 118.4 . . ?
O29 C85 N28 125.4(9) . . ?
O29 C85 N27 124.9(9) . . ?
N27 C85 N28 109.7(8) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 101.8(8) . . ?
N29 C101 N38 116.0(9) . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 103.6(8) . . ?
C102 C101 H101 111.6 . . ?
N34 C98 N25 113.9(8) . . ?
N34 C98 C97 104.0(8) . . ?
N34 C98 H98 111.9 . . ?
N25 C98 C97 102.6(8) . . ?
N25 C98 H98 111.9 . . ?
C97 C98 H98 111.9 . . ?
N23 C81 N24 107.5(9) . . ?
O27 C81 N24 125.5(11) . . ?
O27 C81 N23 127.0(11) . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(9) . . ?
C20 C21 H21 119.9 . . ?
C20 C25 H25 119.6 . . ?
C20 C25 C24 120.8(9) . . ?
C24 C25 H25 119.6 . . ?
C43 C38 C37 119.5(9) . . ?
C39 C38 C37 120.3(9) . . ?
C39 C38 C43 120.1(10) . . ?
C2 C7 H7 118.6 . . ?
C2 C7 C6 122.8(10) . . ?
C6 C7 H7 118.6 . . ?
C54 C50 C47 122.8(10) . . ?
C54 C50 C51 118.5(11) . . ?
C51 C50 C47 118.4(10) . . ?
N35 C99 H99 111.6 . . ?
N35 C99 C100 103.4(9) . . ?
N24 C99 N35 115.0(9) . . ?
N24 C99 H99 111.6 . . ?
N24 C99 C100 103.0(8) . . ?
C100 C99 H99 111.6 . . ?
N29 C87 N30 108.0(8) . . ?
O30 C87 N29 127.4(11) . . ?
O30 C87 N30 123.9(11) . . ?
C21 C20 C19 122.2(8) . . ?
C25 C20 C19 118.8(8) . . ?
C25 C20 C21 118.9(8) . . ?
N25 C83 N26 109.3(9) . . ?
O28 C83 N25 127.6(10) . . ?
O28 C83 N26 123.0(10) . . ?
C38 C43 H43 120.4 . . ?
C38 C43 C42 119.2(10) . . ?
C42 C43 H43 120.4 . . ?
N3 C27 C28 120.3(10) . . ?
N3 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.2(10) . . ?
C41 C42 H42 119.4 . . ?
N1 C8 C5 114.1(8) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N6 C52 H52 116.7 . . ?
N6 C52 C51 126.5(13) . . ?
C51 C52 H52 116.7 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.0(11) . . ?
C22 C23 C26 119.7(9) . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 C26 120.8(10) . . ?
C46 C47 C50 122.4(10) . . ?
C46 C47 C48 116.3(10) . . ?
C48 C47 C50 121.3(11) . . ?
N1 C13 H13 119.8 . . ?
N1 C13 C12 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C12 C11 C14 121.9(11) . . ?
C12 C11 C10 115.8(10) . . ?
C10 C11 C14 122.1(11) . . ?
O25 C63 N15 125.2(15) . . ?
O25 C63 N16 127.5(14) . . ?
N15 C63 N16 107.3(10) . . ?
N5 C49 H49 118.9 . . ?
N5 C49 C48 122.2(10) . . ?
C48 C49 H49 118.9 . . ?
N37 C102 N30 115.6(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 111.4 . . ?
N30 C102 C101 102.1(8) . . ?
N30 C102 H102 111.4 . . ?
C101 C102 H102 111.4 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(12) . . ?
C34 C33 H33 120.6 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(10) . . ?
C3 C4 H4 120.8 . . ?
C50 C54 H54 119.9 . . ?
C53 C54 C50 120.2(12) . . ?
C53 C54 H54 119.9 . . ?
C13 C12 C11 121.4(10) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N23 C100 N36 112.7(9) . . ?
N23 C100 C99 104.4(9) . . ?
N23 C100 H100 112.0 . . ?
N36 C100 C99 103.3(9) . . ?
N36 C100 H100 112.0 . . ?
C99 C100 H100 112.0 . . ?
N35 C94 N36 106.9(10) . . ?
O33 C94 N35 127.6(11) . . ?
O33 C94 N36 125.6(11) . . ?
N6 C53 H53 119.2 . . ?
C54 C53 N6 121.7(12) . . ?
C54 C53 H53 119.2 . . ?
N33 C92 N34 108.2(9) . . ?
O32 C92 N33 126.1(10) . . ?
O32 C92 N34 125.8(10) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
N5 C44 C41 107.9(9) . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 N37 115.1(9) . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
N5 C45 C46 119.3(11) . . ?
N5 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
N3 C31 H31 120.3 . . ?
N3 C31 C30 119.5(10) . . ?
C30 C31 H31 120.3 . . ?
N33 C91 H91A 109.1 . . ?
N33 C91 H91B 109.1 . . ?
N32 C91 N33 112.3(8) 7_766 . ?
N32 C91 H91A 109.1 7_766 . ?
N32 C91 H91B 109.1 7_766 . ?
H91A C91 H91B 107.9 . . ?
C42 C41 C44 121.2(10) . . ?
C40 C41 C42 117.9(11) . . ?
C40 C41 C44 120.9(11) . . ?
O18 C55 N7 126.1(13) . . ?
O18 C55 N8 125.5(12) . . ?
N7 C55 N8 108.4(10) . . ?
C50 C51 H51 122.0 . . ?
C52 C51 C50 116.1(12) . . ?
C52 C51 H51 122.0 . . ?
C32 C36 H36 120.7 . . ?
C32 C36 C35 118.5(13) . . ?
C35 C36 H36 120.7 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
N9 C56 N8 113.8(10) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N25 C82 H82A 109.1 . . ?
N25 C82 H82B 109.1 . . ?
N24 C82 N25 112.6(9) . . ?
N24 C82 H82A 109.1 . . ?
N24 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
O21 C61 N14 129.1(15) . . ?
O21 C61 N13 124.4(14) . . ?
N14 C61 N13 106.5(11) . . ?
O24 C65 N17 125.2(15) . . ?
O24 C65 N18 127.2(14) . . ?
N18 C65 N17 107.5(12) . . ?
N30 C88 N36 113.3(9) . . ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
N36 C88 H88A 108.9 . . ?
N36 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
N14 C78 H78 112.2 . . ?
N14 C78 N15 113.5(11) . . ?
N14 C78 C77 103.4(11) . . ?
N15 C78 H78 112.2 . . ?
N15 C78 C77 102.8(11) . . ?
C77 C78 H78 112.2 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(11) . . ?
C31 C30 H30 119.0 . . ?
N26 C84 H84A 109.0 7_766 . ?
N26 C84 H84B 109.0 7_766 . ?
N27 C84 N26 112.8(7) . 7_766 ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(11) . . ?
C49 C48 H48 120.6 . . ?
O20 C59 N11 126.9(13) . . ?
O20 C59 N12 122.0(13) . . ?
N11 C59 N12 111.0(12) . . ?
N7 C62 H62A 108.6 . . ?
N7 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
N15 C62 N7 114.4(11) 5_766 . ?
N15 C62 H62A 108.6 5_766 . ?
N15 C62 H62B 108.6 5_766 . ?
N1 C9 H9 119.4 . . ?
N1 C9 C10 121.2(11) . . ?
C10 C9 H9 119.4 . . ?
C15 C14 C11 120.5(13) . . ?
C18 C14 C11 121.2(13) . . ?
C18 C14 C15 118.2(13) . . ?
N3 C26 C23 112.9(8) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N4 C35 C36 124.8(14) . . ?
N4 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C25 C24 C23 119.9(10) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(11) . . ?
C40 C39 H39 119.9 . . ?
N20 C67 N19 109.1(12) . . ?
O23 C67 N19 123.3(13) . . ?
O23 C67 N20 127.6(14) . . ?
N20 C73 H73 110.8 . . ?
N20 C73 C74 103.6(10) . . ?
N9 C73 N20 116.5(11) . . ?
N9 C73 H73 110.8 . . ?
N9 C73 C74 103.7(10) . . ?
C74 C73 H73 110.8 . . ?
N22 C71 H71 111.1 . . ?
N22 C71 C72 104.4(11) . . ?
N7 C71 N22 114.4(12) . . ?
N7 C71 H71 111.1 . . ?
N7 C71 C72 104.5(10) . . ?
C72 C71 H71 111.1 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(11) . . ?
C9 C10 H10 119.9 . . ?
O19 C57 N10 127.3(13) . . ?
O19 C57 N9 125.6(12) . . ?
N9 C57 N10 107.0(10) . . ?
N18 C75 H75 112.2 . . ?
N18 C75 N11 116.7(11) . . ?
N18 C75 C76 102.2(11) . . ?
N11 C75 H75 112.2 . . ?
N11 C75 C76 100.3(11) . . ?
C76 C75 H75 112.2 . . ?
N19 C74 N10 113.0(10) . . ?
N19 C74 C73 104.2(11) . . ?
N19 C74 H74 111.8 . . ?
N10 C74 C73 103.8(10) . . ?
N10 C74 H74 111.8 . . ?
C73 C74 H74 111.8 . . ?
N22 C70 H70A 108.7 5_766 . ?
N22 C70 H70B 108.7 5_766 . ?
N14 C70 N22 114.2(10) . 5_766 ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C63 N15 C78 112.7(12) . . ?
C63 N15 C62 122.7(11) . 5_766 ?
C62 N15 C78 121.6(12) 5_766 . ?
C63 N16 C77 111.3(11) . . ?
C63 N16 C64 118.1(11) . . ?
C77 N16 C64 123.5(13) . . ?
C65 N17 C76 111.5(13) . . ?
C65 N17 C64 119.4(12) . . ?
C76 N17 C64 123.7(13) . . ?
C65 N18 C75 114.4(13) . . ?
C65 N18 C66 122.8(13) . . ?
C66 N18 C75 120.0(12) . . ?
C59 N11 C75 113.0(12) . . ?
C59 N11 C58 124.2(11) . . ?
C58 N11 C75 122.5(12) . . ?
C59 N12 C60 124.5(11) . . ?
C59 N12 C76 110.0(12) . . ?
C76 N12 C60 121.9(12) . . ?
O22 C69 N21 125.3(15) . . ?
O22 C69 N22 125.7(16) . . ?
N21 C69 N22 108.9(13) . . ?
N2 C17 H17 116.8 . . ?
N2 C17 C18 126.4(18) . . ?
C18 C17 H17 116.8 . . ?
N4 C34 C33 124.4(14) . . ?
N4 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.4(12) . . ?
C39 C40 H40 119.3 . . ?
C14 C15 H15 122.7 . . ?
C14 C15 C16 114.7(15) . . ?
C16 C15 H15 122.7 . . ?
N13 C60 N12 114.4(11) . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N21 C72 N8 114.6(11) . . ?
N21 C72 C71 104.7(12) . . ?
N21 C72 H72 111.0 . . ?
N8 C72 C71 104.1(11) . . ?
N8 C72 H72 111.0 . . ?
C71 C72 H72 111.0 . . ?
N13 C77 C78 103.7(12) . . ?
N13 C77 H77 110.9 . . ?
C78 C77 H77 110.9 . . ?
N16 C77 N13 115.2(10) . . ?
N16 C77 C78 104.9(11) . . ?
N16 C77 H77 110.9 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
N18 C66 N19 114.2(11) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C75 C76 H76 111.1 . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.1 . . ?
N12 C76 C75 105.5(11) . . ?
N12 C76 N17 113.8(12) . . ?
N12 C76 H76 111.1 . . ?
N16 C64 N17 111.4(11) . . ?
N16 C64 H64A 109.3 . . ?
N16 C64 H64B 109.3 . . ?
N17 C64 H64A 109.3 . . ?
N17 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
N10 C58 N11 113.9(10) . . ?
N10 C58 H58A 108.8 . . ?
N10 C58 H58B 108.8 . . ?
N11 C58 H58A 108.8 . . ?
N11 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C14 C18 C17 118.7(17) . . ?
C14 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N2 C16 C15 128.8(16) . . ?
N2 C16 H16 115.6 . . ?
C15 C16 H16 115.6 . . ?
N20 C68 N21 116.8(12) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C5 C6 C7 118.6(10) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?

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 -35.6(13) . . . . ?
U1 O12 C19 C20 147.6(8) . . . . ?
U1 O10 C1 O11 3.1(17) . . . . ?
U1 O10 C1 C2 -179.0(6) . . . . ?
U2 O13 C19 O12 -31.3(12) . . . . ?
U2 O13 C19 C20 145.7(7) . . . . ?
U2 O14 C37 O15 -2.4(10) . . . . ?
U2 O14 C37 C38 175.0(8) . . . . ?
U2 O15 C37 O14 2.4(10) . . . . ?
U2 O15 C37 C38 -175.0(7) . . . . ?
U3 O18 C55 N7 -91.9(14) . . . . ?
U3 O18 C55 N8 88.9(13) . . . . ?
O13 C19 C20 C21 -21.7(13) . . . . ?
O13 C19 C20 C25 153.4(9) . . . . ?
O12 C19 C20 C21 155.1(9) . . . . ?
O12 C19 C20 C25 -29.8(14) . . . . ?
O10 C1 C2 C3 -174.9(10) . . . . ?
O10 C1 C2 C7 3.8(15) . . . . ?
O14 C37 C38 C43 -4.2(15) . . . . ?
O14 C37 C38 C39 178.6(11) . . . . ?
O15 C37 C38 C43 173.2(10) . . . . ?
O15 C37 C38 C39 -4.0(15) . . . . ?
N33 C97 C98 N34 -3.1(10) . . . . ?
N33 C97 C98 N25 115.9(8) . . . . ?
O11 C1 C2 C3 3.1(17) . . . . ?
O11 C1 C2 C7 -178.2(11) . . . . ?
N38 C101 C102 N37 -2.1(10) . . . . ?
N38 C101 C102 N30 118.6(8) . . . . ?
N28 C95 C96 N32 116.7(8) . . . . ?
N28 C95 C96 N27 -2.6(9) . . . . ?
N35 C99 C100 N23 119.9(9) . . . . ?
N35 C99 C100 N36 1.8(11) . . . . ?
N26 C97 C98 N34 -121.4(8) . . . . ?
N26 C97 C98 N25 -2.4(10) . . . . ?
C1 C2 C3 C4 178.8(10) . . . . ?
C1 C2 C7 C6 -178.0(10) . . . . ?
N31 C95 C96 N32 -2.8(10) . . . . ?
N31 C95 C96 N27 -122.0(8) . . . . ?
N3 C31 C30 C29 2.9(19) . . . . ?
N2 C17 C18 C14 3(3) . . . . ?
N29 C101 C102 N37 -122.8(8) . . . . ?
N29 C101 C102 N30 -2.1(10) . . . . ?
N1 C13 C12 C11 -1.8(17) . . . . ?
N1 C9 C10 C11 1(2) . . . . ?
N20 C73 C74 N19 -2.3(12) . . . . ?
N20 C73 C74 N10 -120.8(10) . . . . ?
N22 C71 C72 N21 9.0(12) . . . . ?
N22 C71 C72 N8 -111.6(10) . . . . ?
N7 C71 C72 N21 129.4(10) . . . . ?
N7 C71 C72 N8 8.8(13) . . . . ?
N14 C78 N15 C63 110.1(14) . . . . ?
N14 C78 N15 C62 -88.8(15) . . . 5_766 ?
N14 C78 C77 N13 9.4(12) . . . . ?
N14 C78 C77 N16 -111.8(10) . . . . ?
N6 C52 C51 C50 -4(2) . . . . ?
N5 C49 C48 C47 -2.4(17) . . . . ?
N5 C44 C41 C42 106.4(13) . . . . ?
N5 C44 C41 C40 -72.0(16) . . . . ?
N24 C99 C100 N23 -0.3(11) . . . . ?
N24 C99 C100 N36 -118.3(9) . . . . ?
O25 C63 N15 C78 177.6(13) . . . . ?
O25 C63 N15 C62 17(2) . . . 5_766 ?
O25 C63 N16 C77 -173.2(14) . . . . ?
O25 C63 N16 C64 -21(2) . . . . ?
C97 N33 C92 N34 -5.6(12) . . . . ?
C97 N33 C92 O32 175.5(11) . . . . ?
C97 N33 C91 N32 78.5(11) . . . 7_766 ?
C97 N26 C83 N25 6.7(11) . . . . ?
C97 N26 C83 O28 -174.3(9) . . . . ?
C95 N28 C86 N29 84.6(12) . . . . ?
C95 N28 C85 O29 171.5(9) . . . . ?
C95 N28 C85 N27 -5.3(11) . . . . ?
C95 N31 C89 N38 -84.3(12) . . . . ?
C95 N31 C90 N32 2.5(11) . . . . ?
C95 N31 C90 O31 -176.7(10) . . . . ?
C96 N32 C90 N31 -4.5(11) . . . . ?
C96 N32 C90 O31 174.8(10) . . . . ?
C96 N27 C85 O29 -173.3(9) . . . . ?
C96 N27 C85 N28 3.5(11) . . . . ?
C96 N27 C84 N26 -78.2(12) . . . 7_766 ?
O20 C59 N11 C75 176.2(12) . . . . ?
O20 C59 N11 C58 3(2) . . . . ?
O20 C59 N12 C60 -17(2) . . . . ?
O20 C59 N12 C76 -176.4(11) . . . . ?
C37 C38 C43 C42 -178.7(10) . . . . ?
C37 C38 C39 C40 178.5(12) . . . . ?
C29 C32 C33 C34 175.9(12) . . . . ?
C29 C32 C36 C35 -173.7(12) . . . . ?
C29 C28 C27 N3 0.3(18) . . . . ?
N9 C73 C74 N19 119.8(10) . . . . ?
N9 C73 C74 N10 1.3(12) . . . . ?
C79 N38 C89 N31 -117.3(10) . . . . ?
C79 N38 C101 N29 115.6(10) . . . . ?
C79 N38 C101 C102 4.0(10) . . . . ?
C79 N37 C102 N30 -111.5(10) . . . . ?
C79 N37 C102 C101 -0.3(11) . . . . ?
C79 N37 C80 N23 112.3(11) . . . . ?
C2 C3 C4 C5 -0.3(17) . . . . ?
C2 C7 C6 C5 -1.4(16) . . . . ?
C22 C21 C20 C19 174.7(9) . . . . ?
C22 C21 C20 C25 -0.4(15) . . . . ?
C22 C23 C26 N3 -80.0(12) . . . . ?
C22 C23 C24 C25 2.4(16) . . . . ?
O24 C65 N17 C76 174.8(13) . . . . ?
O24 C65 N17 C64 20(2) . . . . ?
O24 C65 N18 C75 -175.1(13) . . . . ?
O24 C65 N18 C66 -14(2) . . . . ?
C89 N38 C79 O26 14.3(16) . . . . ?
C89 N38 C79 N37 -164.2(9) . . . . ?
C89 N38 C101 N29 -84.6(11) . . . . ?
C89 N38 C101 C102 163.8(8) . . . . ?
C89 N31 C95 N28 80.0(11) . . . . ?
C89 N31 C95 C96 -166.7(9) . . . . ?
C89 N31 C90 N32 170.0(9) . . . . ?
C89 N31 C90 O31 -9.3(17) . . . . ?
C86 N28 C95 N31 -81.6(11) . . . . ?
C86 N28 C95 C96 165.0(9) . . . . ?
C86 N28 C85 O29 10.6(15) . . . . ?
C86 N28 C85 N27 -166.2(8) . . . . ?
C86 N29 C101 N38 82.6(11) . . . . ?
C86 N29 C101 C102 -166.9(8) . . . . ?
C86 N29 C87 O30 -3.6(16) . . . . ?
C86 N29 C87 N30 167.0(8) . . . . ?
C32 C29 C28 C27 -174.3(11) . . . . ?
C32 C29 C30 C31 172.6(11) . . . . ?
C32 C33 C34 N4 -3(2) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C28 C29 C32 C33 26.2(17) . . . . ?
C28 C29 C32 C36 -160.1(12) . . . . ?
C28 C29 C30 C31 -5.9(19) . . . . ?
C90 N31 C95 N28 -112.9(9) . . . . ?
C90 N31 C95 C96 0.4(11) . . . . ?
C90 N31 C89 N38 109.9(11) . . . . ?
C90 N32 C96 N27 115.4(9) . . . . ?
C90 N32 C96 C95 4.5(10) . . . . ?
C93 N35 C99 N24 -83.5(13) . . . . ?
C93 N35 C99 C100 165.0(9) . . . . ?
C93 N35 C94 O33 11.2(19) . . . . ?
C93 N35 C94 N36 -168.0(10) . . . . ?
C93 N34 C98 N25 80.1(12) . . . . ?
C93 N34 C98 C97 -168.9(9) . . . . ?
C93 N34 C92 N33 172.1(9) . . . . ?
C93 N34 C92 O32 -8.9(18) . . . . ?
C3 C2 C7 C6 0.8(16) . . . . ?
C85 N28 C95 N31 118.2(9) . . . . ?
C85 N28 C95 C96 4.8(10) . . . . ?
C85 N28 C86 N29 -117.3(10) . . . . ?
C85 N27 C96 N32 -111.8(9) . . . . ?
C85 N27 C96 C95 -0.4(10) . . . . ?
C85 N27 C84 N26 115.3(10) . . . 7_766 ?
C101 N38 C79 O26 174.1(10) . . . . ?
C101 N38 C79 N37 -4.4(11) . . . . ?
C101 N38 C89 N31 84.7(12) . . . . ?
C101 N29 C86 N28 -81.8(12) . . . . ?
C101 N29 C87 O30 -173.7(10) . . . . ?
C101 N29 C87 N30 -3.1(11) . . . . ?
C98 N34 C93 N35 -80.2(13) . . . . ?
C98 N34 C92 N33 3.4(12) . . . . ?
C98 N34 C92 O32 -177.7(11) . . . . ?
C98 N25 C83 O28 172.4(10) . . . . ?
C98 N25 C83 N26 -8.6(11) . . . . ?
C98 N25 C82 N24 90.1(12) . . . . ?
C81 N24 C99 N35 -113.1(10) . . . . ?
C81 N24 C99 C100 -1.3(12) . . . . ?
C81 N24 C82 N25 110.2(11) . . . . ?
C81 N23 C100 N36 113.2(10) . . . . ?
C81 N23 C100 C99 1.8(12) . . . . ?
C81 N23 C80 N37 -114.8(12) . . . . ?
C21 C22 C23 C26 -174.7(9) . . . . ?
C21 C22 C23 C24 0.6(15) . . . . ?
C38 C43 C42 C41 -0.2(19) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C7 C2 C3 C4 0.1(17) . . . . ?
C50 C47 C48 C49 -178.8(10) . . . . ?
C50 C54 C53 N6 1(2) . . . . ?
C99 N35 C93 N34 86.2(13) . . . . ?
C99 N35 C94 O33 175.4(12) . . . . ?
C99 N35 C94 N36 -3.8(13) . . . . ?
C99 N24 C81 N23 2.4(12) . . . . ?
C99 N24 C81 O27 -175.6(11) . . . . ?
C99 N24 C82 N25 -82.9(13) . . . . ?
C87 N29 C86 N28 108.9(11) . . . . ?
C87 N29 C101 N38 -107.2(10) . . . . ?
C87 N29 C101 C102 3.3(11) . . . . ?
C87 N30 C102 N37 113.0(10) . . . . ?
C87 N30 C102 C101 0.5(11) . . . . ?
C87 N30 C88 N36 -114.0(11) . . . . ?
C20 C25 C24 C23 -4.5(17) . . . . ?
C83 N25 C98 N34 118.6(10) . . . . ?
C83 N25 C98 C97 6.8(11) . . . . ?
C83 N25 C82 N24 -119.0(11) . . . . ?
C83 N26 C97 N33 -114.2(8) . . . . ?
C83 N26 C97 C98 -2.3(10) . . . . ?
C43 C38 C39 C40 1(2) . . . . ?
C43 C42 C41 C44 -176.5(11) . . . . ?
C43 C42 C41 C40 2(2) . . . . ?
C27 N3 C31 C30 2.0(17) . . . . ?
C27 N3 C26 C23 131.5(10) . . . . ?
C42 C41 C40 C39 -2(2) . . . . ?
C8 N1 C13 C12 -174.0(10) . . . . ?
C8 N1 C9 C10 174.5(12) . . . . ?
C8 C5 C4 C3 -177.4(10) . . . . ?
C8 C5 C6 C7 178.2(9) . . . . ?
C52 N6 C53 C54 -2.6(19) . . . . ?
C46 C47 C48 C49 3.2(16) . . . . ?
C23 C22 C21 C20 -1.6(15) . . . . ?
C47 C50 C54 C53 -175.4(12) . . . . ?
C47 C50 C51 C52 176.9(11) . . . . ?
C47 C46 C45 N5 -0.3(18) . . . . ?
C13 N1 C8 C5 -51.4(14) . . . . ?
C13 N1 C9 C10 -4(2) . . . . ?
C11 C14 C15 C16 175.6(11) . . . . ?
C11 C14 C18 C17 -175.6(13) . . . . ?
C63 N16 C77 N13 -123.6(14) . . . . ?
C63 N16 C77 C78 -10.3(14) . . . . ?
C63 N16 C64 N17 132.6(12) . . . . ?
C49 N5 C44 C41 -80.7(13) . . . . ?
C49 N5 C45 C46 1.3(17) . . . . ?
C102 N37 C79 N38 2.8(11) . . . . ?
C102 N37 C79 O26 -175.6(10) . . . . ?
C102 N37 C80 N23 -79.3(13) . . . . ?
C102 N30 C87 N29 1.5(11) . . . . ?
C102 N30 C87 O30 172.6(10) . . . . ?
C102 N30 C88 N36 83.0(13) . . . . ?
C33 C32 C36 C35 0(2) . . . . ?
C4 C5 C8 N1 -102.7(12) . . . . ?
C4 C5 C6 C7 1.1(16) . . . . ?
C54 C50 C47 C46 131.4(13) . . . . ?
C54 C50 C47 C48 -46.6(17) . . . . ?
C54 C50 C51 C52 2.0(18) . . . . ?
C12 C11 C14 C15 -157.1(12) . . . . ?
C12 C11 C14 C18 19.8(18) . . . . ?
C12 C11 C10 C9 1.4(19) . . . . ?
C100 N23 C81 N24 -2.6(13) . . . . ?
C100 N23 C81 O27 175.4(12) . . . . ?
C100 N23 C80 N37 83.5(14) . . . . ?
C100 N36 C94 N35 5.0(13) . . . . ?
C100 N36 C94 O33 -174.1(12) . . . . ?
C100 N36 C88 N30 -83.3(14) . . . . ?
C94 N35 C93 N34 -111.1(12) . . . . ?
C94 N35 C99 N24 112.6(11) . . . . ?
C94 N35 C99 C100 1.1(12) . . . . ?
C94 N36 C100 N23 -116.4(10) . . . . ?
C94 N36 C100 C99 -4.3(12) . . . . ?
C94 N36 C88 N30 116.9(12) . . . . ?
C53 N6 C52 C51 4(2) . . . . ?
C92 N33 C97 N26 117.9(9) . . . . ?
C92 N33 C97 C98 5.4(11) . . . . ?
C92 N33 C91 N32 -127.2(10) . . . 7_766 ?
C92 N34 C93 N35 112.3(12) . . . . ?
C92 N34 C98 N25 -111.0(10) . . . . ?
C92 N34 C98 C97 0.0(11) . . . . ?
C44 N5 C49 C48 172.9(10) . . . . ?
C44 N5 C45 C46 -171.7(10) . . . . ?
C44 C41 C40 C39 176.4(13) . . . . ?
C80 N37 C79 N38 172.4(9) . . . . ?
C80 N37 C79 O26 -6.1(16) . . . . ?
C80 N37 C102 N30 79.4(13) . . . . ?
C80 N37 C102 C101 -169.5(9) . . . . ?
C80 N23 C81 N24 -166.4(9) . . . . ?
C80 N23 C81 O27 11.5(18) . . . . ?
C80 N23 C100 N36 -83.8(13) . . . . ?
C80 N23 C100 C99 164.8(10) . . . . ?
C45 N5 C49 C48 0.1(17) . . . . ?
C45 N5 C44 C41 92.3(12) . . . . ?
C45 C46 C47 C50 -179.9(11) . . . . ?
C45 C46 C47 C48 -1.9(17) . . . . ?
C31 N3 C27 C28 -3.5(17) . . . . ?
C31 N3 C26 C23 -53.4(14) . . . . ?
C91 N33 C97 N26 -85.5(11) . . . . ?
C91 N33 C97 C98 161.9(9) . . . . ?
C91 N33 C92 N34 -161.9(9) . . . . ?
C91 N33 C92 O32 19.1(17) . . . . ?
C91 N32 C96 N27 -89.8(11) 7_766 . . . ?
C91 N32 C96 C95 159.3(8) 7_766 . . . ?
C91 N32 C90 N31 -160.1(9) 7_766 . . . ?
C91 N32 C90 O31 19.2(16) 7_766 . . . ?
C55 N7 C62 N15 -112.2(13) . . . 5_766 ?
C55 N7 C71 N22 108.9(13) . . . . ?
C55 N7 C71 C72 -4.6(14) . . . . ?
C55 N8 C56 N9 121.7(11) . . . . ?
C55 N8 C72 N21 -124.4(13) . . . . ?
C55 N8 C72 C71 -10.7(13) . . . . ?
C51 C50 C47 C46 -43.3(16) . . . . ?
C51 C50 C47 C48 138.7(11) . . . . ?
C51 C50 C54 C53 -0.7(19) . . . . ?
C36 C32 C33 C34 2.0(19) . . . . ?
C56 N8 C55 O18 -12.3(18) . . . . ?
C56 N8 C55 N7 168.3(10) . . . . ?
C56 N8 C72 N21 75.2(16) . . . . ?
C56 N8 C72 C71 -171.1(11) . . . . ?
C56 N9 C73 N20 -86.0(15) . . . . ?
C56 N9 C73 C74 161.0(11) . . . . ?
C56 N9 C57 N10 -164.2(11) . . . . ?
C56 N9 C57 O19 13(2) . . . . ?
C82 N25 C98 N34 -87.9(11) . . . . ?
C82 N25 C98 C97 160.3(8) . . . . ?
C82 N25 C83 O28 19.6(17) . . . . ?
C82 N25 C83 N26 -161.4(9) . . . . ?
C82 N24 C81 N23 170.6(10) . . . . ?
C82 N24 C81 O27 -7.4(18) . . . . ?
C82 N24 C99 N35 78.9(13) . . . . ?
C82 N24 C99 C100 -169.3(10) . . . . ?
C61 N14 C78 N15 -121.0(13) . . . . ?
C61 N14 C78 C77 -10.5(13) . . . . ?
C61 N14 C70 N22 127.0(12) . . . 5_766 ?
C61 N13 C60 N12 -113.9(14) . . . . ?
C61 N13 C77 C78 -6.1(13) . . . . ?
C61 N13 C77 N16 108.0(14) . . . . ?
C65 N17 C76 C75 5.1(15) . . . . ?
C65 N17 C76 N12 119.3(13) . . . . ?
C65 N17 C64 N16 -127.8(14) . . . . ?
C65 N18 C66 N19 109.8(15) . . . . ?
C88 N30 C87 N29 -163.3(9) . . . . ?
C88 N30 C87 O30 7.8(16) . . . . ?
C88 N30 C102 N37 -82.6(13) . . . . ?
C88 N30 C102 C101 164.9(9) . . . . ?
C88 N36 C100 N23 82.2(13) . . . . ?
C88 N36 C100 C99 -165.7(10) . . . . ?
C88 N36 C94 N35 166.9(10) . . . . ?
C88 N36 C94 O33 -12.2(19) . . . . ?
C78 N14 C61 O21 -172.4(12) . . . . ?
C78 N14 C61 N13 7.0(13) . . . . ?
C78 N14 C70 N22 -78.7(16) . . . 5_766 ?
C30 C29 C32 C33 -152.2(12) . . . . ?
C30 C29 C32 C36 21.5(18) . . . . ?
C30 C29 C28 C27 4.2(18) . . . . ?
C84 N26 C97 N33 94.4(10) 7_766 . . . ?
C84 N26 C97 C98 -153.7(8) 7_766 . . . ?
C84 N26 C83 N25 157.3(9) 7_766 . . . ?
C84 N26 C83 O28 -23.7(15) 7_766 . . . ?
C84 N27 C96 N32 80.3(11) . . . . ?
C84 N27 C96 C95 -168.4(8) . . . . ?
C84 N27 C85 O29 -5.6(16) . . . . ?
C84 N27 C85 N28 171.2(9) . . . . ?
C59 N11 C58 N10 -109.8(14) . . . . ?
C59 N12 C60 N13 122.0(14) . . . . ?
C59 N12 C76 C75 -2.3(14) . . . . ?
C59 N12 C76 N17 -115.6(13) . . . . ?
C62 N7 C55 O18 4.8(18) . . . . ?
C62 N7 C55 N8 -175.8(10) . . . . ?
C62 N7 C71 N22 -77.7(16) . . . . ?
C62 N7 C71 C72 168.8(12) . . . . ?
C9 N1 C8 C5 130.5(11) . . . . ?
C9 N1 C13 C12 4.1(17) . . . . ?
C14 C11 C12 C13 173.9(11) . . . . ?
C14 C11 C10 C9 -173.4(13) . . . . ?
C14 C15 C16 N2 -3(2) . . . . ?
C26 N3 C27 C28 171.6(11) . . . . ?
C26 N3 C31 C30 -173.1(11) . . . . ?
C26 C23 C24 C25 177.7(10) . . . . ?
C35 N4 C34 C33 2(2) . . . . ?
C24 C25 C20 C19 -171.8(10) . . . . ?
C24 C25 C20 C21 3.5(16) . . . . ?
C24 C23 C26 N3 104.8(12) . . . . ?
C39 C38 C43 C42 -1.5(18) . . . . ?
C67 N19 C74 N10 117.4(12) . . . . ?
C67 N19 C74 C73 5.4(12) . . . . ?
C67 N19 C66 N18 -108.8(15) . . . . ?
C67 N20 C73 N9 -114.9(13) . . . . ?
C67 N20 C73 C74 -1.7(13) . . . . ?
C67 N20 C68 N21 115.9(15) . . . . ?
C73 N20 C67 N19 5.3(14) . . . . ?
C73 N20 C67 O23 -176.9(12) . . . . ?
C73 N20 C68 N21 -76.7(18) . . . . ?
C73 N9 C56 N8 88.8(14) . . . . ?
C73 N9 C57 N10 -5.9(14) . . . . ?
C73 N9 C57 O19 171.6(12) . . . . ?
C71 N22 C69 O22 -179.1(11) . . . . ?
C71 N22 C69 N21 -2.5(13) . . . . ?
C71 N7 C55 O18 178.6(11) . . . . ?
C71 N7 C55 N8 -2.0(13) . . . . ?
C71 N7 C62 N15 75.1(17) . . . 5_766 ?
C10 C11 C12 C13 -0.9(17) . . . . ?
C10 C11 C14 C15 17.4(18) . . . . ?
C10 C11 C14 C18 -165.7(14) . . . . ?
C57 N10 C74 N19 -117.1(13) . . . . ?
C57 N10 C74 C73 -4.9(13) . . . . ?
C57 N10 C58 N11 110.7(13) . . . . ?
C57 N9 C56 N8 -114.5(12) . . . . ?
C57 N9 C73 N20 115.8(13) . . . . ?
C57 N9 C73 C74 2.7(14) . . . . ?
C75 N18 C66 N19 -90.1(16) . . . . ?
C75 N11 C58 N10 77.7(15) . . . . ?
C74 N19 C67 N20 -6.8(14) . . . . ?
C74 N19 C67 O23 175.3(11) . . . . ?
C74 N19 C66 N18 81.4(17) . . . . ?
C74 N10 C57 O19 -170.8(12) . . . . ?
C74 N10 C57 N9 6.6(13) . . . . ?
C74 N10 C58 N11 -91.8(15) . . . . ?
C70 N22 C71 N7 85.6(15) 5_766 . . . ?
C70 N22 C71 C72 -160.9(11) 5_766 . . . ?
C70 N22 C69 O22 -22(2) 5_766 . . . ?
C70 N22 C69 N21 154.4(11) 5_766 . . . ?
C70 N14 C61 O21 -15(2) . . . . ?
C70 N14 C61 N13 164.3(11) . . . . ?
C70 N14 C78 N15 83.4(16) . . . . ?
C70 N14 C78 C77 -166.0(12) . . . . ?
N15 C63 N16 C77 10.0(15) . . . . ?
N15 C63 N16 C64 161.7(12) . . . . ?
N15 C78 C77 N13 127.7(10) . . . . ?
N15 C78 C77 N16 6.5(12) . . . . ?
N16 C63 N15 C78 -5.4(15) . . . . ?
N16 C63 N15 C62 -166.2(12) . . . 5_766 ?
N17 C65 N18 C75 7.5(15) . . . . ?
N17 C65 N18 C66 168.6(12) . . . . ?
N18 C65 N17 C76 -7.7(15) . . . . ?
N18 C65 N17 C64 -162.7(12) . . . . ?
N18 C75 N11 C59 112.2(13) . . . . ?
N18 C75 N11 C58 -74.5(16) . . . . ?
N18 C75 C76 N17 -0.6(13) . . . . ?
N18 C75 C76 N12 -120.7(11) . . . . ?
N11 C59 N12 C60 163.3(13) . . . . ?
N11 C59 N12 C76 4.3(14) . . . . ?
N11 C75 N18 C65 -112.4(14) . . . . ?
N11 C75 N18 C66 85.9(15) . . . . ?
N11 C75 C76 N17 119.8(11) . . . . ?
N11 C75 C76 N12 -0.2(12) . . . . ?
N12 C59 N11 C75 -4.6(14) . . . . ?
N12 C59 N11 C58 -177.8(11) . . . . ?
C69 N21 C72 N8 102.2(15) . . . . ?
C69 N21 C72 C71 -11.1(13) . . . . ?
C69 N21 C68 N20 -99.3(16) . . . . ?
C69 N22 C71 N7 -117.8(13) . . . . ?
C69 N22 C71 C72 -4.3(13) . . . . ?
C17 N2 C16 C15 7(2) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C15 C14 C18 C17 1(2) . . . . ?
C60 N13 C61 O21 14.1(19) . . . . ?
C60 N13 C61 N14 -165.3(11) . . . . ?
C60 N13 C77 C78 159.0(11) . . . . ?
C60 N13 C77 N16 -87.0(16) . . . . ?
C60 N12 C76 C75 -161.9(12) . . . . ?
C60 N12 C76 N17 84.8(16) . . . . ?
C72 N21 C69 O22 -174.6(12) . . . . ?
C72 N21 C69 N22 8.7(14) . . . . ?
C72 N21 C68 N20 85.5(17) . . . . ?
C72 N8 C55 O18 -172.5(11) . . . . ?
C72 N8 C55 N7 8.1(13) . . . . ?
C72 N8 C56 N9 -80.5(13) . . . . ?
C77 N13 C61 O21 179.2(11) . . . . ?
C77 N13 C61 N14 -0.2(13) . . . . ?
C77 N13 C60 N12 82.5(16) . . . . ?
C77 C78 N15 C63 -0.8(14) . . . . ?
C77 C78 N15 C62 160.2(12) . . . 5_766 ?
C77 N16 C64 N17 -79.4(16) . . . . ?
C66 N19 C67 N20 -178.0(12) . . . . ?
C66 N19 C67 O23 4.0(19) . . . . ?
C66 N19 C74 N10 -71.7(16) . . . . ?
C66 N19 C74 C73 176.4(12) . . . . ?
C76 C75 N18 C65 -4.1(14) . . . . ?
C76 C75 N18 C66 -165.9(11) . . . . ?
C76 C75 N11 C59 2.8(13) . . . . ?
C76 C75 N11 C58 176.1(10) . . . . ?
C76 N17 C64 N16 80.4(18) . . . . ?
C76 N12 C60 N13 -81.5(17) . . . . ?
C64 N16 C77 N13 86.5(17) . . . . ?
C64 N16 C77 C78 -160.2(11) . . . . ?
C64 N17 C76 C75 158.8(13) . . . . ?
C64 N17 C76 N12 -87.0(17) . . . . ?
C58 N10 C57 O19 -10.5(19) . . . . ?
C58 N10 C57 N9 166.9(11) . . . . ?
C58 N10 C74 N19 83.6(15) . . . . ?
C58 N10 C74 C73 -164.2(11) . . . . ?
C18 C14 C15 C16 -1.4(19) . . . . ?
C16 N2 C17 C18 -7(2) . . . . ?
C68 N20 C67 N19 174.0(12) . . . . ?
C68 N20 C67 O23 -8(2) . . . . ?
C68 N20 C73 N9 76.6(16) . . . . ?
C68 N20 C73 C74 -170.2(12) . . . . ?
C68 N21 C69 O22 10(2) . . . . ?
C68 N21 C69 N22 -167.1(11) . . . . ?
C68 N21 C72 N8 -82.0(17) . . . . ?
C68 N21 C72 C71 164.7(11) . . . . ?
C6 C5 C8 N1 80.1(13) . . . . ?
C6 C5 C4 C3 -0.3(16) . . . . ?

_smtbx_masks_special_details     ?
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 -0.204 0.250 1024.6 244.1 ?
2 0.000 0.442 0.750 1024.6 244.3 ?
3 0.188 0.334 0.186 53.4 17.1 ?
4 0.188 0.666 0.686 53.4 20.7 ?
5 0.183 0.137 0.915 9.3 0.0 ?
6 0.183 0.863 0.415 9.3 0.0 ?
7 0.500 -0.536 0.750 1024.6 244.3 ?
8 0.500 0.270 0.250 1024.6 244.1 ?
9 0.312 0.166 0.814 53.4 19.3 ?
10 0.312 0.834 0.314 53.4 15.6 ?
11 0.317 0.363 0.085 9.3 0.0 ?
12 0.317 0.637 0.585 9.3 0.0 ?
13 0.688 0.166 0.686 53.4 20.7 ?
14 0.688 0.834 0.186 53.4 17.1 ?
15 0.683 0.363 0.415 9.3 0.0 ?
16 0.683 0.637 0.915 9.3 0.0 ?
17 0.812 0.334 0.314 53.4 15.6 ?
18 0.812 0.666 0.814 53.4 19.3 ?
19 0.817 0.137 0.585 9.3 0.0 ?
20 0.817 0.863 0.085 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_300K_B2 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16B . Please Check 
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_300K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT973_U3bcbpy3CB8_300K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.88 eA-3 
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_300K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 1.03Ang From O17 . 1.86 eA-3
RESPONSE: The residual electron density 1.03 angstrom from O17 is low and is 
not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_290K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218702'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.227(3)
_cell_length_b                   17.1700(12)
_cell_length_c                   36.146(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.913(2)
_cell_angle_gamma                90
_cell_volume                     24923(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128501
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18853
_reflns_number_total             28252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.600
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28252
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+499.0006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1795
_refine_special_details          ?
_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
3.a Riding coordinates:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C95(H95), C97(H97), C98(H98), C96(H96), C100(H100), C99(H99), C101(H101),
 C102(H102), C77(H77), C78(H78), C73(H73), C71(H71), C74(H74), C76(H76),
 C75(H75), C72(H72)
3.c Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C89(H89A,H89B), C80(H80A,H80B), C93(H93A,H93B), C8(H8A,H8B),
 C44(H44A,H44B), C84(H84A,H84B), C26(H26A,H26B), C82(H82A,H82B), C56(H56A,H56B),
  C88(H88A,H88B), C91(H91A,H91B), C70(H70A,H70B), C62(H62A,H62B), C60(H60A,
 H60B), C66(H66A,H66B), C64(H64A,H64B), C58(H58A,H58B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C25(H25), C21(H21), C49(H49), C6(H6), C3(H3), C45(H45), C24(H24),
 C46(H46), C12(H12), C4(H4), C43(H43), C28(H28), C7(H7), C31(H31), C51(H51),
 C27(H27), C13(H13), C42(H42), C52(H52), C54(H54), C30(H30), C53(H53), C9(H9),
 C10(H10), C48(H48), C33(H33), C17(H17), C40(H40), C39(H39), C34(H34), C15(H15),
  C36(H36), C18(H18), C35(H35), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.16980(2) 1.13865(2) 1.65682(2) 0.02688(9) Uani 1 1 d . . . . .
U2 U 0.15678(2) 0.93352(2) 1.70843(2) 0.02781(9) Uani 1 1 d . . . . .
U3 U 0.09124(2) 1.08169(2) 1.63870(2) 0.04212(11) Uani 1 1 d . . . . .
O7 O 0.14378(15) 1.0435(4) 1.6674(2) 0.0366(16) Uani 1 1 d . . . . .
O14 O 0.18743(17) 0.8160(4) 1.7588(3) 0.0394(16) Uani 1 1 d . . . . .
O10 O 0.15871(17) 1.2537(4) 1.6117(2) 0.0380(16) Uani 1 1 d . . . . .
O12 O 0.21795(16) 1.0618(4) 1.7170(2) 0.0374(15) Uani 1 1 d . . . . .
O13 O 0.20647(17) 0.9375(4) 1.7162(3) 0.0416(16) Uani 1 1 d . . . . .
O8 O 0.11266(16) 1.1657(4) 1.6131(2) 0.0396(16) Uani 1 1 d . . . . .
O3 O 0.13920(17) 0.8709(4) 1.6598(2) 0.0439(17) Uani 1 1 d . . . . .
O2 O 0.17461(18) 1.1953(4) 1.7016(2) 0.0371(15) Uani 1 1 d . . . . .
O1 O 0.16740(18) 1.0846(4) 1.6130(2) 0.0402(16) Uani 1 1 d . . . . .
O6 O 0.10613(18) 1.1395(5) 1.6887(3) 0.0497(19) Uani 1 1 d . . . . .
O4 O 0.17676(19) 0.9899(4) 1.7590(2) 0.0437(17) Uani 1 1 d . . . . .
O18 O 0.04884(18) 1.1860(4) 1.5960(3) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.10361(18) 0.9682(4) 1.6823(3) 0.057(2) Uani 1 1 d . . . . .
O16 O 0.22322(17) 1.1962(5) 1.6812(3) 0.055(2) Uani 1 1 d . . . . .
H16A H 0.229919 1.174735 1.666378 0.082 Uiso 1 1 d R U . . .
H16B H 0.238769 1.184475 1.709898 0.082 Uiso 1 1 d R U . . .
O15 O 0.14070(17) 0.8497(4) 1.7479(3) 0.0436(17) Uani 1 1 d . . . . .
O29 O 0.30051(18) 1.8495(4) 1.3961(3) 0.0449(18) Uani 1 1 d . . . . .
O26 O 0.2757(2) 1.4546(4) 1.4385(3) 0.0492(19) Uani 1 1 d . . . . .
C19 C 0.22842(19) 0.9927(4) 1.7281(3) 0.0183(15) Uani 1 1 d . U . . .
N26 N 0.2062(2) 1.8801(5) 1.3262(3) 0.0356(18) Uani 1 1 d . . . . .
N35 N 0.1156(2) 1.8965(5) 1.3496(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.1826(3) 0.5629(5) 1.9119(3) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.0722(2) 1.0265(4) 1.5870(3) 0.063(2) Uani 1 1 d . . . . .
O19 O 0.0812(2) 1.3507(5) 1.6871(3) 0.057(2) Uani 1 1 d . . . . .
O30 O 0.3673(2) 1.7343(4) 1.4998(3) 0.055(2) Uani 1 1 d . . . . .
N33 N 0.1677(2) 1.7723(4) 1.2998(3) 0.0351(18) Uani 1 1 d . . . . .
N3 N 0.38671(19) 0.9089(5) 1.8668(3) 0.0361(18) Uani 1 1 d . . . . .
O23 O -0.0600(2) 1.4538(6) 1.6129(3) 0.069(3) Uani 1 1 d . . . . .
N28 N 0.29280(19) 1.7202(4) 1.3739(3) 0.0342(18) Uani 1 1 d . . . . .
C22 C 0.3068(2) 0.8801(5) 1.8005(3) 0.036(2) Uani 1 1 d . . . . .
H22 H 0.314967 0.835044 1.818306 0.043 Uiso 1 1 calc R U . . .
O17 O 0.0388(3) 1.0442(7) 1.6344(5) 0.116(5) Uani 1 1 d . . . . .
H17A H 0.026811 1.084484 1.627238 0.174 Uiso 1 1 d R U . . .
H17B H 0.045161 1.032394 1.661398 0.174 Uiso 1 1 d R U . . .
O11 O 0.1146(2) 1.2204(5) 1.5418(3) 0.066(3) Uani 1 1 d . . . . .
N32 N 0.2123(2) 1.6900(4) 1.3150(3) 0.0341(18) Uani 1 1 d . . . . .
N14 N -0.0730(2) 1.2250(6) 1.4334(4) 0.059(3) Uani 1 1 d . . . . .
N1 N 0.1622(2) 1.5894(4) 1.4933(3) 0.0368(19) Uani 1 1 d . . . . .
N24 N 0.1531(2) 2.0074(5) 1.3757(3) 0.041(2) Uani 1 1 d . . . . .
N38 N 0.2999(2) 1.5363(5) 1.4157(3) 0.0362(18) Uani 1 1 d . . . . .
N25 N 0.1745(2) 1.9486(5) 1.3375(3) 0.040(2) Uani 1 1 d . . . . .
N34 N 0.1344(2) 1.8431(5) 1.3075(3) 0.043(2) Uani 1 1 d . . . . .
O32 O 0.1336(2) 1.7072(4) 1.3121(3) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.3275(2) 0.9252(5) 1.7954(3) 0.031(2) Uani 1 1 d . . . . .
O31 O 0.2090(2) 1.5724(4) 1.3420(3) 0.053(2) Uani 1 1 d . . . . .
O28 O 0.23006(19) 1.9794(4) 1.3798(3) 0.0511(19) Uani 1 1 d . . . . .
N37 N 0.3315(2) 1.4892(5) 1.4867(3) 0.0401(19) Uani 1 1 d . . . . .
O33 O 0.1045(2) 1.7905(5) 1.3780(3) 0.059(2) Uani 1 1 d . . . . .
N23 N 0.1516(2) 2.0245(5) 1.4356(3) 0.043(2) Uani 1 1 d . . . . .
N29 N 0.3377(2) 1.6464(5) 1.4397(3) 0.0363(18) Uani 1 1 d . . . . .
O27 O 0.1978(2) 2.0651(5) 1.4416(3) 0.061(2) Uani 1 1 d . . . . .
N27 N 0.2500(2) 1.8006(5) 1.3358(3) 0.0365(18) Uani 1 1 d . . . . .
O21 O -0.1094(2) 1.3238(5) 1.3883(4) 0.079(3) Uani 1 1 d . . . . .
O20 O 0.1104(2) 1.5521(5) 1.7001(3) 0.064(2) Uani 1 1 d . . . . .
N31 N 0.2558(2) 1.6092(4) 1.3495(3) 0.0356(18) Uani 1 1 d . . . . .
N30 N 0.3670(2) 1.6021(5) 1.5115(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.1389(3) 1.4948(5) 1.5217(3) 0.034(2) Uani 1 1 d . . . . .
O24 O -0.0337(2) 1.6480(6) 1.6086(3) 0.072(3) Uani 1 1 d . . . . .
C95 C 0.2665(2) 1.6738(5) 1.3360(3) 0.033(2) Uani 1 1 d . . . . .
H95 H 0.272249 1.656747 1.315776 0.040 Uiso 1 1 calc R U . . .
C97 C 0.1728(2) 1.8514(5) 1.2914(3) 0.0289(19) Uani 1 1 d . . . . .
H97 H 0.166704 1.857244 1.260213 0.035 Uiso 1 1 calc R U . . .
O25 O 0.0303(2) 1.2012(6) 1.4781(4) 0.084(3) Uani 1 1 d . . . . .
C25 C 0.2834(2) 1.0167(6) 1.7500(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.275728 1.063992 1.734377 0.043 Uiso 1 1 calc R U . . .
N36 N 0.1149(2) 1.9134(6) 1.4104(3) 0.048(2) Uani 1 1 d . . . . .
N9 N 0.0316(2) 1.3082(6) 1.6699(4) 0.058(3) Uani 1 1 d . . . . .
N15 N -0.0188(3) 1.1684(6) 1.4669(4) 0.066(3) Uani 1 1 d . . . . .
O22 O -0.0810(2) 1.3385(5) 1.5175(4) 0.071(3) Uani 1 1 d . . . . .
C21 C 0.2741(2) 0.9024(5) 1.7790(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.260109 0.871647 1.781588 0.039 Uiso 1 1 calc R U . . .
C86 C 0.3280(2) 1.6993(6) 1.4023(4) 0.040(2) Uani 1 1 d . . . . .
H86A H 0.332886 1.675269 1.382703 0.049 Uiso 1 1 calc R U . . .
H86B H 0.341213 1.746359 1.415198 0.049 Uiso 1 1 calc R U . . .
N6 N 0.2283(3) 0.7434(6) 2.1162(4) 0.058(3) Uani 1 1 d . . . . .
C37 C 0.1653(2) 0.8043(6) 1.7650(3) 0.034(2) Uani 1 1 d . . . . .
N18 N 0.0120(3) 1.5942(7) 1.6750(4) 0.061(3) Uani 1 1 d . . . . .
C20 C 0.2624(2) 0.9709(5) 1.7535(3) 0.0284(19) Uani 1 1 d . . . . .
C81 C 0.1706(3) 2.0346(6) 1.4200(4) 0.042(2) Uani 1 1 d . . . . .
N19 N -0.0046(3) 1.4617(7) 1.6764(4) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.1366(3) 1.2675(6) 1.5687(4) 0.044(2) Uani 1 1 d . . . . .
C89 C 0.2729(3) 1.5356(6) 1.3664(3) 0.040(2) Uani 1 1 d . . . . .
H89A H 0.281834 1.522266 1.349709 0.048 Uiso 1 1 calc R U . . .
H89B H 0.257034 1.495597 1.359999 0.048 Uiso 1 1 calc R U . . .
N7 N -0.0064(2) 1.1593(6) 1.5430(4) 0.055(3) Uani 1 1 d . . . . .
N17 N 0.0199(3) 1.6951(7) 1.6443(4) 0.067(3) Uani 1 1 d . . . . .
C49 C 0.2148(3) 0.5757(7) 1.9451(5) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.230311 0.561619 1.940066 0.064 Uiso 1 1 calc R U . . .
N10 N 0.0517(2) 1.4228(6) 1.7057(4) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.1633(3) 1.4726(6) 1.5673(4) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.180042 1.507295 1.587935 0.048 Uiso 1 1 calc R U . . .
N11 N 0.0705(2) 1.5540(7) 1.7126(4) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.1132(3) 1.3703(6) 1.5068(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.096302 1.335595 1.486543 0.051 Uiso 1 1 calc R U . . .
N16 N -0.0216(3) 1.2195(6) 1.4090(4) 0.058(3) Uani 1 1 d . . . . .
N13 N -0.0788(2) 1.2594(6) 1.3696(4) 0.067(3) Uani 1 1 d . . . . .
C38 C 0.1668(3) 0.7326(6) 1.7908(3) 0.037(2) Uani 1 1 d . . . . .
C80 C 0.1597(3) 2.0622(6) 1.4757(4) 0.044(3) Uani 1 1 d . . . . .
H80A H 0.140848 2.093719 1.467504 0.053 Uiso 1 1 calc R U . . .
H80B H 0.178236 2.097120 1.486630 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1378(2) 1.3469(6) 1.5528(3) 0.037(2) Uani 1 1 d . . . . .
C93 C 0.1066(3) 1.8610(7) 1.3078(4) 0.045(3) Uani 1 1 d . . . . .
H93A H 0.091704 1.895728 1.282183 0.055 Uiso 1 1 calc R U . . .
H93B H 0.094528 1.813352 1.302851 0.055 Uiso 1 1 calc R U . . .
N8 N 0.0110(2) 1.2111(6) 1.6097(4) 0.057(3) Uani 1 1 d . . . . .
C32 C 0.4664(2) 0.9533(6) 2.0075(3) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.4373(2) 0.9372(6) 1.9584(3) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.1594(3) 0.5839(7) 1.9176(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.136999 0.574360 1.894351 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3159(2) 0.9929(7) 1.7698(4) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.329498 1.022310 1.765721 0.051 Uiso 1 1 calc R U . . .
C79 C 0.2996(2) 1.4902(6) 1.4462(3) 0.037(2) Uani 1 1 d . . . . .
C98 C 0.1504(2) 1.8990(6) 1.2974(3) 0.037(2) Uani 1 1 d . . . . .
H98 H 0.134378 1.929906 1.269837 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1381(3) 1.5769(5) 1.5050(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.115658 1.588001 1.477766 0.049 Uiso 1 1 calc R U . . .
H8B H 0.143266 1.613716 1.528870 0.049 Uiso 1 1 calc R U . . .
C90 C 0.2240(3) 1.6189(5) 1.3362(3) 0.036(2) Uani 1 1 d . . . . .
C83 C 0.2056(3) 1.9409(5) 1.3505(3) 0.039(2) Uani 1 1 d . . . . .
C50 C 0.2125(3) 0.6731(6) 2.0358(4) 0.044(2) Uani 1 1 d . . . . .
C46 C 0.1693(3) 0.6196(7) 1.9580(4) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.153252 0.634989 1.961658 0.060 Uiso 1 1 calc R U . . .
C96 C 0.2361(2) 1.7285(6) 1.3102(3) 0.035(2) Uani 1 1 d . . . . .
H96 H 0.227089 1.734815 1.277643 0.043 Uiso 1 1 calc R U . . .
C94 C 0.1108(3) 1.8582(7) 1.3791(4) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.2287(3) 1.6537(7) 1.4632(4) 0.051(3) Uani 1 1 d . . . . .
C100 C 0.1196(3) 1.9912(6) 1.4002(4) 0.040(2) Uani 1 1 d . . . . .
H100 H 0.101366 2.025790 1.392407 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2157(3) 1.5900(7) 1.5126(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.238134 1.577382 1.533678 0.055 Uiso 1 1 calc R U . . .
N22 N -0.0592(2) 1.2258(6) 1.5094(4) 0.061(3) Uani 1 1 d . . . . .
C4 C 0.1133(3) 1.4425(6) 1.4913(4) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.096661 1.456911 1.460909 0.052 Uiso 1 1 calc R U . . .
C99 C 0.1204(3) 1.9791(6) 1.3582(4) 0.042(2) Uani 1 1 d . . . . .
H99 H 0.102895 2.008965 1.331172 0.051 Uiso 1 1 calc R U . . .
C43 C 0.1915(3) 0.6781(6) 1.8066(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.207459 0.684835 1.801634 0.056 Uiso 1 1 calc R U . . .
N4 N 0.5239(3) 0.9896(8) 2.0958(4) 0.069(3) Uani 1 1 d . . . . .
C65 C -0.0045(3) 1.6458(8) 1.6394(5) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.4321(3) 0.8626(6) 1.9402(4) 0.050(3) Uani 1 1 d . . . . .
H28 H 0.445499 0.821429 1.958946 0.060 Uiso 1 1 calc R U . . .
N21 N -0.0449(3) 1.2581(7) 1.5795(5) 0.072(3) Uani 1 1 d . . . . .
C11 C 0.2046(3) 1.6266(6) 1.4717(4) 0.047(3) Uani 1 1 d . . . . .
C101 C 0.3330(3) 1.5636(6) 1.4337(4) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.340298 1.542841 1.415838 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1625(2) 1.3982(5) 1.5818(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.179218 1.383183 1.612070 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3905(3) 0.9807(6) 1.8843(4) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.376449 1.020837 1.865155 0.058 Uiso 1 1 calc R U . . .
N12 N 0.0779(2) 1.6575(6) 1.6826(4) 0.063(3) Uani 1 1 d . . . . .
C41 C 0.1685(3) 0.6022(6) 1.8371(4) 0.046(3) Uani 1 1 d . . . . .
C44 C 0.1707(3) 0.5336(6) 1.8650(4) 0.051(3) Uani 1 1 d . . . . .
H44A H 0.148961 0.509441 1.849549 0.061 Uiso 1 1 calc R U . . .
H44B H 0.186047 0.495123 1.868201 0.061 Uiso 1 1 calc R U . . .
C51 C 0.1949(3) 0.7386(6) 2.0348(4) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.176819 0.759170 2.006860 0.062 Uiso 1 1 calc R U . . .
C84 C 0.2323(2) 1.8739(5) 1.3198(4) 0.038(2) Uani 1 1 d . . . . .
H84A H 0.222257 1.880062 1.287200 0.046 Uiso 1 1 calc R U . . .
H84B H 0.248039 1.916090 1.336393 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3628(2) 0.8967(7) 1.8160(4) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.361901 0.841589 1.809411 0.055 Uiso 1 1 calc R U . . .
H26B H 0.370825 0.923867 1.800952 0.055 Uiso 1 1 calc R U . . .
C57 C 0.0576(3) 1.3612(7) 1.6873(4) 0.051(3) Uani 1 1 d . . . . .
C27 C 0.4067(3) 0.8504(6) 1.8936(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.403651 0.801132 1.880843 0.055 Uiso 1 1 calc R U . . .
C85 C 0.2826(2) 1.7943(5) 1.3716(3) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.1937(3) 1.5718(6) 1.5226(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.201430 1.547074 1.550271 0.055 Uiso 1 1 calc R U . . .
N20 N -0.0244(2) 1.3481(7) 1.6415(4) 0.060(3) Uani 1 1 d . . . . .
C47 C 0.2024(3) 0.6331(6) 1.9932(4) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.1923(3) 0.6133(6) 1.8299(4) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.209105 0.576657 1.840814 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3571(3) 1.6695(6) 1.4846(4) 0.043(3) Uani 1 1 d . . . . .
C82 C 0.1638(3) 2.0195(6) 1.3468(4) 0.046(3) Uani 1 1 d . . . . .
H82A H 0.181977 2.056570 1.361880 0.055 Uiso 1 1 calc R U . . .
H82B H 0.145517 2.042031 1.317671 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0342(3) 1.2301(7) 1.6589(5) 0.058(3) Uani 1 1 d . . . . .
H56A H 0.030438 1.194715 1.676197 0.069 Uiso 1 1 calc R U . . .
H56B H 0.056753 1.221616 1.668857 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2050(3) 0.7701(7) 2.0754(5) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.194184 0.815226 2.074096 0.067 Uiso 1 1 calc R U . . .
C88 C 0.3946(3) 1.6034(8) 1.5600(4) 0.050(3) Uani 1 1 d . . . . .
H88A H 0.411049 1.565459 1.565761 0.060 Uiso 1 1 calc R U . . .
H88B H 0.405000 1.654388 1.567782 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2386(3) 0.6453(7) 2.0794(4) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.251104 0.602751 2.081911 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4151(3) 0.9946(6) 1.9300(4) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.416876 1.043734 1.942202 0.055 Uiso 1 1 calc R U . . .
C53 C 0.2459(3) 0.6807(8) 2.1183(4) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.263308 0.661432 2.147124 0.070 Uiso 1 1 calc R U . . .
C55 C 0.0203(3) 1.1857(6) 1.5834(4) 0.051(3) Uani 1 1 d . . . . .
C61 C -0.0896(3) 1.2742(7) 1.3963(5) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.1499(3) 1.6206(8) 1.4522(5) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.127161 1.629229 1.431051 0.073 Uiso 1 1 calc R U . . .
C102 C 0.3544(3) 1.5312(6) 1.4837(4) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.372486 1.497972 1.489829 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1710(3) 1.6403(8) 1.4409(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.162314 1.662902 1.412354 0.079 Uiso 1 1 calc R U . . .
C59 C 0.0877(3) 1.5833(7) 1.6987(4) 0.055(3) Uani 1 1 d . . . . .
C92 C 0.1440(3) 1.7678(6) 1.3070(4) 0.044(2) Uani 1 1 d . . . . .
C77 C -0.0552(3) 1.1958(7) 1.3885(5) 0.066(4) Uani 1 1 d . . . . .
H77 H -0.062418 1.154471 1.365563 0.080 Uiso 1 1 calc R U . . .
N2 N 0.2756(4) 1.7122(9) 1.4521(6) 0.086(4) Uani 1 1 d . . . . .
C69 C -0.0631(3) 1.2806(8) 1.5335(5) 0.062(4) Uani 1 1 d . . . . .
C91 C 0.1767(2) 1.7063(6) 1.2848(4) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.169834 1.716063 1.253731 0.048 Uiso 1 1 calc R U . . .
H91B H 0.164838 1.660682 1.283578 0.048 Uiso 1 1 calc R U . . .
C78 C -0.0535(3) 1.1674(7) 1.4294(5) 0.061(4) Uani 1 1 d . . . . .
H78 H -0.062956 1.114969 1.424060 0.074 Uiso 1 1 calc R U . . .
C63 C -0.0001(3) 1.1957(7) 1.4528(5) 0.060(3) Uani 1 1 d . . . . .
C48 C 0.2257(3) 0.6088(7) 1.9859(4) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.248349 0.615407 2.009017 0.058 Uiso 1 1 calc R U . . .
C73 C 0.0097(3) 1.3307(8) 1.6812(5) 0.061(4) Uani 1 1 d . . . . .
H73 H 0.010174 1.292325 1.701642 0.073 Uiso 1 1 calc R U . . .
C67 C -0.0326(3) 1.4237(9) 1.6406(4) 0.058(3) Uani 1 1 d . . . . .
C71 C -0.0365(3) 1.1647(7) 1.5409(5) 0.061(4) Uani 1 1 d . . . . .
H71 H -0.047788 1.114252 1.533566 0.073 Uiso 1 1 calc R U . . .
C74 C 0.0231(3) 1.4094(8) 1.7054(5) 0.058(3) Uani 1 1 d . . . . .
H74 H 0.029512 1.407656 1.736936 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4952(3) 0.9081(7) 2.0286(4) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.495943 0.865772 2.013227 0.062 Uiso 1 1 calc R U . . .
C70 C -0.0844(3) 1.2139(9) 1.4603(6) 0.081(5) Uani 1 1 d . . . . .
H70A H -0.092938 1.161346 1.455354 0.098 Uiso 1 1 calc R U . . .
H70B H -0.102666 1.249499 1.449543 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2835(5) 1.6558(11) 1.4818(8) 0.103(7) Uani 1 1 d . . . . .
H17 H 0.305049 1.636009 1.499664 0.124 Uiso 1 1 calc R U . . .
C62 C -0.0045(3) 1.1234(7) 1.5085(6) 0.074(4) Uani 1 1 d . . . . .
H62A H 0.018769 1.113763 1.522099 0.089 Uiso 1 1 calc R U . . .
H62B H -0.015627 1.073370 1.500142 0.089 Uiso 1 1 calc R U . . .
C60 C -0.0966(3) 1.2865(9) 1.3233(6) 0.081(5) Uani 1 1 d . . . . .
H60A H -0.117232 1.310299 1.314124 0.097 Uiso 1 1 calc R U . . .
H60B H -0.102166 1.242440 1.303001 0.097 Uiso 1 1 calc R U . . .
C40 C 0.1444(3) 0.6573(8) 1.8208(5) 0.065(4) Uani 1 1 d . . . . .
H40 H 0.128334 0.650696 1.825508 0.078 Uiso 1 1 calc R U . . .
C76 C 0.0523(3) 1.6827(8) 1.6881(5) 0.066(4) Uani 1 1 d . . . . .
H76 H 0.059605 1.728577 1.708175 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1429(3) 0.7223(7) 1.7976(4) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.126023 0.758677 1.786618 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5227(3) 0.9273(9) 2.0730(5) 0.072(4) Uani 1 1 d . . . . .
H34 H 0.541272 0.894962 2.087508 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2198(4) 1.7112(9) 1.4305(5) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.198403 1.731975 1.411975 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4669(3) 1.0159(9) 2.0306(4) 0.067(4) Uani 1 1 d . . . . .
H36 H 0.448268 1.047580 2.017878 0.080 Uiso 1 1 calc R U . . .
C75 C 0.0474(3) 1.6116(8) 1.7096(4) 0.057(3) Uani 1 1 d . . . . .
H75 H 0.052819 1.623392 1.740005 0.068 Uiso 1 1 calc R U . . .
C72 C -0.0237(3) 1.1924(8) 1.5883(6) 0.067(4) Uani 1 1 d . . . . .
H72 H -0.025548 1.151475 1.605549 0.080 Uiso 1 1 calc R U . . .
C66 C -0.0049(4) 1.5447(9) 1.6864(5) 0.071(4) Uani 1 1 d . . . . .
H66A H -0.027811 1.561875 1.669297 0.085 Uiso 1 1 calc R U . . .
H66B H 0.005363 1.550391 1.719068 0.085 Uiso 1 1 calc R U . . .
C64 C 0.0089(4) 1.7698(9) 1.6188(6) 0.085(5) Uani 1 1 d . . . . .
H64A H 0.016760 1.812394 1.640651 0.102 Uiso 1 1 calc R U . . .
H64B H -0.015228 1.771559 1.598367 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2598(4) 1.6247(8) 1.4872(6) 0.073(4) Uani 1 1 d . . . . .
H18 H 0.265865 1.583658 1.507595 0.088 Uiso 1 1 calc R U . . .
C35 C 0.4965(4) 1.0310(9) 2.0745(5) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.496829 1.074636 2.090014 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2447(5) 1.7362(8) 1.4271(5) 0.074(5) Uani 1 1 d . . . . .
H16 H 0.238717 1.773622 1.404759 0.089 Uiso 1 1 calc R U . . .
C58 C 0.0767(3) 1.4787(9) 1.7340(4) 0.070(4) Uani 1 1 d . . . . .
H58A H 0.097808 1.459281 1.742211 0.083 Uiso 1 1 calc R U . . .
H58B H 0.078904 1.484730 1.762344 0.083 Uiso 1 1 calc R U . . .
C68 C -0.0477(4) 1.2915(9) 1.6125(6) 0.080(5) Uani 1 1 d . . . . .
H68A H -0.069720 1.314577 1.596141 0.095 Uiso 1 1 calc R U . . .
H68B H -0.046474 1.250017 1.631667 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7217(5) . ?
U1 O7 2.265(6) . ?
U1 O10 2.403(6) . ?
U1 O12 2.451(6) . ?
U1 O8 2.345(6) . ?
U1 O2 1.776(6) . ?
U1 O1 1.778(7) . ?
U1 O16 2.472(7) . ?
U2 U3 3.7007(5) . ?
U2 O7 2.241(6) . ?
U2 O14 2.527(6) . ?
U2 O13 2.340(6) . ?
U2 O3 1.778(7) . ?
U2 O4 1.755(7) . ?
U2 O9 2.313(7) . ?
U2 O15 2.478(7) . ?
U2 C37 2.869(10) . ?
U3 O7 2.276(6) . ?
U3 O8 2.301(7) . ?
U3 O6 1.785(8) . ?
U3 O18 2.485(7) . ?
U3 O9 2.342(7) . ?
U3 O5 1.777(9) . ?
U3 O17 2.622(11) . ?
O14 C37 1.272(11) . ?
O10 C1 1.279(13) . ?
O12 C19 1.261(10) . ?
O13 C19 1.314(10) . ?
O18 C55 1.218(13) . ?
O16 H16A 0.8680 . ?
O16 H16B 0.8675 . ?
O15 C37 1.266(11) . ?
O29 C85 1.239(11) . ?
O26 C79 1.222(12) . ?
C19 C20 1.418(11) . ?
N26 C97 1.448(12) . ?
N26 C83 1.375(13) . ?
N26 C84 1.465(12) . ?
N35 C93 1.428(13) . ?
N35 C94 1.390(14) . ?
N35 C99 1.440(13) . ?
N5 C49 1.332(16) . ?
N5 C45 1.348(13) . ?
N5 C44 1.504(14) . ?
O19 C57 1.203(13) . ?
O30 C87 1.210(12) . ?
N33 C97 1.449(11) . ?
N33 C92 1.361(13) . ?
N33 C91 1.445(13) . ?
N3 C31 1.345(13) . ?
N3 C26 1.487(12) . ?
N3 C27 1.337(13) . ?
O23 C67 1.226(15) . ?
N28 C95 1.444(12) . ?
N28 C86 1.458(11) . ?
N28 C85 1.355(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(14) . ?
C22 C21 1.382(13) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8503 . ?
O11 C1 1.237(13) . ?
N32 C90 1.373(12) . ?
N32 C96 1.463(12) . ?
N32 C91 1.457(13) . ?
N14 C61 1.366(16) . ?
N14 C78 1.460(15) . ?
N14 C70 1.401(19) . ?
N1 C8 1.521(12) . ?
N1 C13 1.306(14) . ?
N1 C9 1.330(14) . ?
N24 C81 1.366(13) . ?
N24 C99 1.440(13) . ?
N24 C82 1.448(13) . ?
N38 C89 1.453(13) . ?
N38 C79 1.365(13) . ?
N38 C101 1.453(13) . ?
N25 C98 1.477(13) . ?
N25 C83 1.338(13) . ?
N25 C82 1.450(13) . ?
N34 C93 1.434(13) . ?
N34 C98 1.435(13) . ?
N34 C92 1.385(13) . ?
O32 C92 1.227(13) . ?
C23 C24 1.379(14) . ?
C23 C26 1.531(13) . ?
O31 C90 1.201(11) . ?
O28 C83 1.227(12) . ?
N37 C80 1.449(13) 7_588 ?
N37 C79 1.376(13) . ?
N37 C102 1.415(13) . ?
O33 C94 1.199(13) . ?
N23 C81 1.377(14) . ?
N23 C80 1.406(13) . ?
N23 C100 1.440(13) . ?
N29 C86 1.449(13) . ?
N29 C101 1.436(12) . ?
N29 C87 1.358(14) . ?
O27 C81 1.212(13) . ?
N27 C96 1.448(12) . ?
N27 C84 1.448(12) . ?
N27 C85 1.352(12) . ?
O21 C61 1.205(14) . ?
O20 C59 1.233(15) . ?
N31 C95 1.439(11) . ?
N31 C89 1.440(13) . ?
N31 C90 1.374(13) . ?
N30 C87 1.397(14) . ?
N30 C88 1.442(14) . ?
N30 C102 1.457(13) . ?
C5 C6 1.393(14) . ?
C5 C8 1.524(12) . ?
C5 C4 1.403(15) . ?
O24 C65 1.194(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.539(13) . ?
C97 H97 0.9800 . ?
C97 C98 1.508(13) . ?
O25 C63 1.223(14) . ?
C25 H25 0.9300 . ?
C25 C20 1.379(13) . ?
C25 C24 1.394(13) . ?
N36 C94 1.392(14) . ?
N36 C100 1.441(14) . ?
N36 C88 1.443(13) 7_588 ?
N9 C57 1.395(15) . ?
N9 C56 1.427(16) . ?
N9 C73 1.435(15) . ?
N15 C78 1.428(15) . ?
N15 C63 1.393(17) . ?
N15 C62 1.439(18) . ?
O22 C69 1.228(15) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(12) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N6 C52 1.297(16) . ?
N6 C53 1.365(16) . ?
C37 C38 1.520(13) . ?
N18 C65 1.358(17) . ?
N18 C75 1.464(16) . ?
N18 C66 1.424(18) . ?
N19 C67 1.374(17) . ?
N19 C74 1.446(15) . ?
N19 C66 1.473(18) . ?
C1 C2 1.494(14) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N7 C55 1.334(15) . ?
N7 C71 1.469(14) . ?
N7 C62 1.448(19) . ?
N17 C65 1.412(17) . ?
N17 C76 1.452(16) . ?
N17 C64 1.479(18) . ?
C49 H49 0.9300 . ?
C49 C48 1.354(17) . ?
N10 C57 1.375(16) . ?
N10 C74 1.449(15) . ?
N10 C58 1.415(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(13) . ?
N11 C59 1.332(17) . ?
N11 C75 1.478(15) . ?
N11 C58 1.440(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.408(14) . ?
C3 C4 1.362(14) . ?
N16 C77 1.436(16) . ?
N16 C63 1.335(17) . ?
N16 C64 1.49(2) 5_588 ?
N13 C61 1.388(18) . ?
N13 C77 1.445(16) . ?
N13 C60 1.423(19) . ?
C38 C43 1.374(14) . ?
C38 C39 1.371(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C2 C7 1.361(13) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N8 C56 1.461(17) . ?
N8 C55 1.359(16) . ?
N8 C72 1.454(14) . ?
C32 C29 1.498(13) . ?
C32 C33 1.396(14) . ?
C32 C36 1.353(17) . ?
C29 C28 1.392(15) . ?
C29 C30 1.377(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(16) . ?
C24 H24 0.9300 . ?
C98 H98 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C50 C51 1.420(15) . ?
C50 C47 1.469(15) . ?
C50 C54 1.396(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.376(16) . ?
C96 H96 0.9800 . ?
C14 C11 1.492(15) . ?
C14 C15 1.391(18) . ?
C14 C18 1.345(19) . ?
C100 H100 0.9800 . ?
C100 C99 1.559(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(16) . ?
C12 C13 1.390(14) . ?
N22 C69 1.371(17) . ?
N22 C71 1.463(15) . ?
N22 C70 1.449(18) . ?
C4 H4 0.9300 . ?
C99 H99 0.9800 . ?
C43 H43 0.9300 . ?
C43 C42 1.380(14) . ?
N4 C34 1.330(19) . ?
N4 C35 1.308(18) . ?
C28 H28 0.9300 . ?
C28 C27 1.388(15) . ?
N21 C69 1.387(18) . ?
N21 C72 1.449(16) . ?
N21 C68 1.404(19) . ?
C11 C10 1.375(17) . ?
C101 H101 0.9800 . ?
C101 C102 1.549(14) . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.366(15) . ?
N12 C59 1.364(16) . ?
N12 C60 1.445(18) 5_588 ?
N12 C76 1.478(17) . ?
C41 C44 1.510(14) . ?
C41 C42 1.383(15) . ?
C41 C40 1.359(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C51 H51 0.9300 . ?
C51 C52 1.345(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C13 H13 0.9300 . ?
N20 C73 1.461(16) . ?
N20 C67 1.357(17) . ?
N20 C68 1.394(18) . ?
C47 C48 1.408(15) . ?
C42 H42 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C52 H52 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.366(16) . ?
C30 H30 0.9300 . ?
C53 H53 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.385(16) . ?
C102 H102 0.9800 . ?
C10 H10 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.51(2) . ?
N2 C17 1.32(2) . ?
N2 C16 1.31(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C78 H78 0.9800 . ?
C48 H48 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C74 H74 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.388(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.42(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C39 1.369(16) . ?
C76 H76 0.9800 . ?
C76 C75 1.545(19) . ?
C39 H39 0.9300 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.396(19) . ?
C36 H36 0.9300 . ?
C36 C35 1.402(18) . ?
C75 H75 0.9800 . ?
C72 H72 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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 35.06(15) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 79.8(2) . . ?
O7 U1 O8 70.1(2) . . ?
O7 U1 O16 147.3(2) . . ?
O10 U1 U3 107.89(16) . . ?
O10 U1 O12 138.4(2) . . ?
O10 U1 O16 70.9(2) . . ?
O12 U1 U3 113.03(16) . . ?
O12 U1 O16 67.5(2) . . ?
O8 U1 U3 36.37(16) . . ?
O8 U1 O10 71.9(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 142.0(3) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O10 91.0(3) . . ?
O2 U1 O12 87.9(3) . . ?
O2 U1 O8 87.0(3) . . ?
O2 U1 O1 176.3(3) . . ?
O2 U1 O16 86.1(3) . . ?
O1 U1 U3 102.1(2) . . ?
O1 U1 O7 92.1(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O12 90.7(3) . . ?
O1 U1 O8 95.9(3) . . ?
O1 U1 O16 90.3(3) . . ?
O16 U1 U3 167.6(2) . . ?
O7 U2 U3 35.31(15) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O13 85.4(2) . . ?
O7 U2 O9 72.9(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 C37 169.1(2) . . ?
O14 U2 U3 161.29(15) . . ?
O14 U2 C37 26.3(2) . . ?
O13 U2 U3 120.65(18) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.2(3) . . ?
O3 U2 U3 91.8(2) . . ?
O3 U2 O7 94.6(3) . . ?
O3 U2 O14 87.5(3) . . ?
O3 U2 O13 89.8(3) . . ?
O3 U2 O9 89.2(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 C37 90.6(3) . . ?
O4 U2 U3 92.8(2) . . ?
O4 U2 O7 88.9(3) . . ?
O4 U2 O14 88.3(3) . . ?
O4 U2 O13 87.6(3) . . ?
O4 U2 O3 175.4(3) . . ?
O4 U2 O9 94.7(3) . . ?
O4 U2 O15 84.3(3) . . ?
O4 U2 C37 86.4(3) . . ?
O9 U2 U3 37.62(18) . . ?
O9 U2 O14 123.7(2) . . ?
O9 U2 O13 158.2(3) . . ?
O9 U2 O15 71.9(2) . . ?
O9 U2 C37 97.6(3) . . ?
O15 U2 U3 109.10(16) . . ?
O15 U2 O14 52.4(2) . . ?
O15 U2 C37 26.1(2) . . ?
C37 U2 U3 135.11(18) . . ?
U2 U3 U1 69.231(10) . . ?
O7 U3 U1 34.85(15) . . ?
O7 U3 U2 34.69(16) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O18 144.8(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O17 143.5(2) . . ?
O8 U3 U1 37.19(15) . . ?
O8 U3 U2 105.39(15) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O9 142.4(2) . . ?
O8 U3 O17 145.6(2) . . ?
O6 U3 U1 85.4(2) . . ?
O6 U3 U2 91.9(2) . . ?
O6 U3 O7 91.9(3) . . ?
O6 U3 O8 92.6(3) . . ?
O6 U3 O18 84.8(3) . . ?
O6 U3 O9 90.1(3) . . ?
O6 U3 O17 89.6(4) . . ?
O18 U3 U1 110.03(17) . . ?
O18 U3 U2 176.7(2) . . ?
O18 U3 O17 71.6(3) . . ?
O9 U3 U1 105.97(16) . . ?
O9 U3 U2 37.06(16) . . ?
O9 U3 O18 143.1(2) . . ?
O9 U3 O17 71.8(3) . . ?
O5 U3 U1 99.8(3) . . ?
O5 U3 U2 92.7(2) . . ?
O5 U3 O7 94.1(3) . . ?
O5 U3 O8 89.9(3) . . ?
O5 U3 O6 174.0(4) . . ?
O5 U3 O18 90.7(3) . . ?
O5 U3 O9 91.2(4) . . ?
O5 U3 O17 85.3(5) . . ?
O17 U3 U1 174.5(3) . . ?
O17 U3 U2 108.80(19) . . ?
U1 O7 U3 110.1(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.0(2) . . ?
C37 O14 U2 92.0(5) . . ?
C1 O10 U1 131.0(6) . . ?
C19 O12 U1 142.1(6) . . ?
C19 O13 U2 133.1(5) . . ?
U3 O8 U1 106.4(2) . . ?
C55 O18 U3 127.5(7) . . ?
U2 O9 U3 105.3(3) . . ?
U1 O16 H16A 110.5 . . ?
U1 O16 H16B 109.8 . . ?
H16A O16 H16B 103.6 . . ?
C37 O15 U2 94.4(6) . . ?
O12 C19 O13 117.8(7) . . ?
O12 C19 C20 124.3(7) . . ?
O13 C19 C20 117.9(7) . . ?
C97 N26 C84 121.0(8) . . ?
C83 N26 C97 110.9(8) . . ?
C83 N26 C84 121.3(8) . . ?
C93 N35 C99 123.6(9) . . ?
C94 N35 C93 121.3(9) . . ?
C94 N35 C99 112.7(8) . . ?
C49 N5 C45 120.8(10) . . ?
C49 N5 C44 121.2(10) . . ?
C45 N5 C44 117.6(10) . . ?
C92 N33 C97 112.3(8) . . ?
C92 N33 C91 122.4(8) . . ?
C91 N33 C97 121.4(8) . . ?
C31 N3 C26 119.4(9) . . ?
C27 N3 C31 121.1(9) . . ?
C27 N3 C26 119.1(9) . . ?
C95 N28 C86 124.3(8) . . ?
C85 N28 C95 111.3(8) . . ?
C85 N28 C86 121.9(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(9) . . ?
U3 O17 H17A 108.8 . . ?
U3 O17 H17B 108.7 . . ?
H17A O17 H17B 104.5 . . ?
C90 N32 C96 111.3(8) . . ?
C90 N32 C91 120.6(8) . . ?
C91 N32 C96 123.1(8) . . ?
C61 N14 C78 111.8(12) . . ?
C61 N14 C70 120.1(10) . . ?
C70 N14 C78 123.6(11) . . ?
C13 N1 C8 121.4(9) . . ?
C13 N1 C9 121.5(9) . . ?
C9 N1 C8 117.1(9) . . ?
C81 N24 C99 113.1(8) . . ?
C81 N24 C82 122.7(9) . . ?
C82 N24 C99 123.2(9) . . ?
C89 N38 C101 121.7(8) . . ?
C79 N38 C89 122.1(8) . . ?
C79 N38 C101 112.9(8) . . ?
C83 N25 C98 112.5(8) . . ?
C83 N25 C82 121.3(9) . . ?
C82 N25 C98 120.7(9) . . ?
C93 N34 C98 123.7(9) . . ?
C92 N34 C93 123.4(9) . . ?
C92 N34 C98 111.5(8) . . ?
C22 C23 C26 119.7(9) . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 C26 119.7(9) . . ?
C79 N37 C80 120.6(9) . 7_588 ?
C79 N37 C102 113.1(8) . . ?
C102 N37 C80 125.4(9) . 7_588 ?
C81 N23 C80 121.3(9) . . ?
C81 N23 C100 111.4(8) . . ?
C80 N23 C100 125.1(9) . . ?
C101 N29 C86 123.1(8) . . ?
C87 N29 C86 122.0(9) . . ?
C87 N29 C101 113.9(9) . . ?
C96 N27 C84 123.0(8) . . ?
C85 N27 C96 112.7(8) . . ?
C85 N27 C84 123.5(8) . . ?
C95 N31 C89 124.9(8) . . ?
C90 N31 C95 112.2(8) . . ?
C90 N31 C89 121.8(8) . . ?
C87 N30 C88 120.8(9) . . ?
C87 N30 C102 112.8(9) . . ?
C88 N30 C102 123.6(10) . . ?
C6 C5 C8 121.2(10) . . ?
C6 C5 C4 119.4(9) . . ?
C4 C5 C8 119.3(9) . . ?
N28 C95 H95 111.1 . . ?
N28 C95 C96 104.3(7) . . ?
N31 C95 N28 114.8(8) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 104.0(8) . . ?
C96 C95 H95 111.1 . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 105.3(7) . . ?
N33 C97 N26 113.3(8) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.6(7) . . ?
C98 C97 H97 111.4 . . ?
C20 C25 H25 119.7 . . ?
C20 C25 C24 120.7(9) . . ?
C24 C25 H25 119.7 . . ?
C94 N36 C100 113.1(9) . . ?
C94 N36 C88 120.9(10) . 7_588 ?
C88 N36 C100 123.5(9) 7_588 . ?
C57 N9 C56 121.3(9) . . ?
C57 N9 C73 111.4(11) . . ?
C73 N9 C56 123.2(10) . . ?
C78 N15 C62 123.0(11) . . ?
C63 N15 C78 111.4(12) . . ?
C63 N15 C62 122.5(11) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(9) . . ?
C20 C21 H21 120.1 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.5(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
C52 N6 C53 117.1(11) . . ?
O14 C37 U2 61.7(5) . . ?
O14 C37 C38 120.7(8) . . ?
O15 C37 U2 59.5(5) . . ?
O15 C37 O14 121.1(9) . . ?
O15 C37 C38 118.0(9) . . ?
C38 C37 U2 174.5(7) . . ?
C65 N18 C75 114.5(12) . . ?
C65 N18 C66 122.1(12) . . ?
C66 N18 C75 120.1(12) . . ?
C25 C20 C19 118.6(8) . . ?
C25 C20 C21 120.0(8) . . ?
C21 C20 C19 121.3(8) . . ?
N24 C81 N23 108.6(9) . . ?
O27 C81 N24 125.8(11) . . ?
O27 C81 N23 125.5(10) . . ?
C67 N19 C74 112.6(12) . . ?
C67 N19 C66 122.3(11) . . ?
C74 N19 C66 124.7(12) . . ?
O10 C1 C2 115.6(9) . . ?
O11 C1 O10 123.2(10) . . ?
O11 C1 C2 121.2(10) . . ?
N38 C89 H89A 109.0 . . ?
N38 C89 H89B 109.0 . . ?
N31 C89 N38 113.1(8) . . ?
N31 C89 H89A 109.0 . . ?
N31 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C55 N7 C71 111.2(11) . . ?
C55 N7 C62 123.0(10) . . ?
C62 N7 C71 125.6(11) . . ?
C65 N17 C76 111.7(12) . . ?
C65 N17 C64 118.2(11) . . ?
C76 N17 C64 124.1(12) . . ?
N5 C49 H49 119.1 . . ?
N5 C49 C48 121.8(10) . . ?
C48 C49 H49 119.1 . . ?
C57 N10 C74 112.0(11) . . ?
C57 N10 C58 121.0(10) . . ?
C58 N10 C74 124.1(11) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(10) . . ?
C7 C6 H6 120.2 . . ?
C59 N11 C75 112.2(12) . . ?
C59 N11 C58 124.0(11) . . ?
C58 N11 C75 123.3(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.8(10) . . ?
C77 N16 C64 122.1(12) . 5_588 ?
C63 N16 C77 112.9(11) . . ?
C63 N16 C64 118.0(11) . 5_588 ?
C61 N13 C77 111.3(12) . . ?
C61 N13 C60 121.8(12) . . ?
C60 N13 C77 124.0(13) . . ?
C43 C38 C37 120.3(9) . . ?
C43 C38 C39 120.3(9) . . ?
C39 C38 C37 119.4(9) . . ?
N37 C80 H80A 108.5 7_588 . ?
N37 C80 H80B 108.5 7_588 . ?
N23 C80 N37 115.0(9) . 7_588 ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C3 C2 C1 120.3(9) . . ?
C7 C2 C1 121.5(9) . . ?
C7 C2 C3 118.2(9) . . ?
N35 C93 N34 114.2(9) . . ?
N35 C93 H93A 108.7 . . ?
N35 C93 H93B 108.7 . . ?
N34 C93 H93A 108.7 . . ?
N34 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C55 N8 C56 124.3(9) . . ?
C55 N8 C72 111.2(12) . . ?
C72 N8 C56 121.6(11) . . ?
C33 C32 C29 120.0(10) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 118.4(10) . . ?
C28 C29 C32 120.2(9) . . ?
C30 C29 C32 121.9(10) . . ?
C30 C29 C28 117.9(10) . . ?
N5 C45 H45 120.4 . . ?
N5 C45 C46 119.3(11) . . ?
C46 C45 H45 120.4 . . ?
C23 C24 C25 119.0(10) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O26 C79 N38 126.3(10) . . ?
O26 C79 N37 126.5(10) . . ?
N38 C79 N37 107.2(9) . . ?
N25 C98 C97 102.2(8) . . ?
N25 C98 H98 112.0 . . ?
N34 C98 N25 113.1(8) . . ?
N34 C98 C97 104.8(8) . . ?
N34 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
N1 C8 C5 113.8(7) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N32 C90 N31 108.7(8) . . ?
O31 C90 N32 125.9(10) . . ?
O31 C90 N31 125.4(10) . . ?
N25 C83 N26 108.5(9) . . ?
O28 C83 N26 124.5(10) . . ?
O28 C83 N25 127.0(10) . . ?
C51 C50 C47 121.7(10) . . ?
C54 C50 C51 116.7(11) . . ?
C54 C50 C47 121.5(10) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(10) . . ?
C47 C46 H46 119.2 . . ?
N32 C96 C95 103.5(7) . . ?
N32 C96 H96 111.7 . . ?
N27 C96 N32 115.1(8) . . ?
N27 C96 C95 102.3(8) . . ?
N27 C96 H96 111.7 . . ?
C95 C96 H96 111.7 . . ?
N35 C94 N36 106.9(9) . . ?
O33 C94 N35 126.6(10) . . ?
O33 C94 N36 126.5(11) . . ?
C15 C14 C11 120.6(12) . . ?
C18 C14 C11 121.5(12) . . ?
C18 C14 C15 117.9(12) . . ?
N23 C100 N36 114.0(9) . . ?
N23 C100 H100 111.6 . . ?
N23 C100 C99 104.4(8) . . ?
N36 C100 H100 111.6 . . ?
N36 C100 C99 103.1(8) . . ?
C99 C100 H100 111.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(11) . . ?
C13 C12 H12 119.7 . . ?
C69 N22 C71 109.9(12) . . ?
C69 N22 C70 121.7(11) . . ?
C70 N22 C71 123.4(11) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(10) . . ?
C3 C4 H4 120.3 . . ?
N35 C99 N24 115.3(9) . . ?
N35 C99 C100 104.0(8) . . ?
N35 C99 H99 111.5 . . ?
N24 C99 C100 102.4(8) . . ?
N24 C99 H99 111.5 . . ?
C100 C99 H99 111.5 . . ?
C38 C43 H43 120.3 . . ?
C38 C43 C42 119.5(10) . . ?
C42 C43 H43 120.3 . . ?
C35 N4 C34 115.7(12) . . ?
O24 C65 N18 127.9(14) . . ?
O24 C65 N17 125.6(13) . . ?
N18 C65 N17 106.4(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.3(9) . . ?
C27 C28 H28 120.4 . . ?
C69 N21 C72 110.3(13) . . ?
C69 N21 C68 125.0(12) . . ?
C68 N21 C72 124.6(14) . . ?
C12 C11 C14 120.6(11) . . ?
C10 C11 C14 122.3(11) . . ?
C10 C11 C12 117.0(10) . . ?
N38 C101 H101 111.5 . . ?
N38 C101 C102 102.2(8) . . ?
N29 C101 N38 115.3(8) . . ?
N29 C101 H101 111.5 . . ?
N29 C101 C102 104.0(8) . . ?
C102 C101 H101 111.5 . . ?
C6 C7 H7 119.2 . . ?
C2 C7 C6 121.6(10) . . ?
C2 C7 H7 119.2 . . ?
N3 C31 H31 120.0 . . ?
N3 C31 C30 119.9(10) . . ?
C30 C31 H31 120.0 . . ?
C59 N12 C60 125.8(11) . 5_588 ?
C59 N12 C76 109.6(12) . . ?
C60 N12 C76 121.3(11) 5_588 . ?
C42 C41 C44 120.7(10) . . ?
C40 C41 C44 121.5(10) . . ?
C40 C41 C42 117.6(10) . . ?
N5 C44 C41 108.2(9) . . ?
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 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(12) . . ?
C52 C51 H51 121.0 . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.2(7) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N3 C26 C23 113.4(8) . . ?
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 . . ?
O19 C57 N9 124.0(12) . . ?
O19 C57 N10 128.2(12) . . ?
N10 C57 N9 107.7(10) . . ?
N3 C27 C28 120.5(9) . . ?
N3 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O29 C85 N28 126.2(9) . . ?
O29 C85 N27 124.5(9) . . ?
N27 C85 N28 109.2(8) . . ?
N1 C13 C12 120.1(10) . . ?
N1 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C67 N20 C73 112.4(12) . . ?
C67 N20 C68 122.8(12) . . ?
C68 N20 C73 123.9(12) . . ?
C46 C47 C50 121.0(10) . . ?
C46 C47 C48 117.0(10) . . ?
C48 C47 C50 122.0(11) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 120.9(10) . . ?
C41 C42 H42 119.5 . . ?
O30 C87 N29 128.1(11) . . ?
O30 C87 N30 124.8(11) . . ?
N29 C87 N30 106.7(9) . . ?
N24 C82 N25 113.5(8) . . ?
N24 C82 H82A 108.9 . . ?
N24 C82 H82B 108.9 . . ?
N25 C82 H82A 108.9 . . ?
N25 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
N9 C56 N8 114.1(10) . . ?
N9 C56 H56A 108.7 . . ?
N9 C56 H56B 108.7 . . ?
N8 C56 H56A 108.7 . . ?
N8 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
N6 C52 C51 126.1(12) . . ?
N6 C52 H52 117.0 . . ?
C51 C52 H52 117.0 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
N36 C88 N30 113.1(9) 7_588 . ?
N36 C88 H88A 109.0 7_588 . ?
N36 C88 H88B 109.0 7_588 . ?
H88A C88 H88B 107.8 . . ?
C50 C54 H54 120.0 . . ?
C53 C54 C50 119.9(11) . . ?
C53 C54 H54 120.0 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(10) . . ?
C31 C30 H30 119.5 . . ?
N6 C53 H53 119.0 . . ?
C54 C53 N6 122.0(11) . . ?
C54 C53 H53 119.0 . . ?
O18 C55 N7 126.4(13) . . ?
O18 C55 N8 124.1(12) . . ?
N7 C55 N8 109.4(10) . . ?
N14 C61 N13 107.9(11) . . ?
O21 C61 N14 127.0(15) . . ?
O21 C61 N13 125.1(13) . . ?
N1 C9 H9 119.9 . . ?
N1 C9 C10 120.3(12) . . ?
C10 C9 H9 119.9 . . ?
N37 C102 N30 114.2(8) . . ?
N37 C102 C101 104.3(8) . . ?
N37 C102 H102 111.8 . . ?
N30 C102 C101 102.4(8) . . ?
N30 C102 H102 111.8 . . ?
C101 C102 H102 111.8 . . ?
C11 C10 C9 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
O20 C59 N11 127.9(13) . . ?
O20 C59 N12 120.7(13) . . ?
N11 C59 N12 111.4(12) . . ?
N33 C92 N34 107.6(9) . . ?
O32 C92 N33 125.1(10) . . ?
O32 C92 N34 127.3(10) . . ?
N16 C77 N13 114.0(10) . . ?
N16 C77 H77 111.5 . . ?
N16 C77 C78 103.2(10) . . ?
N13 C77 H77 111.5 . . ?
N13 C77 C78 104.6(12) . . ?
C78 C77 H77 111.5 . . ?
C16 N2 C17 116.6(13) . . ?
O22 C69 N22 126.8(15) . . ?
O22 C69 N21 123.9(13) . . ?
N22 C69 N21 109.2(12) . . ?
N33 C91 N32 113.0(8) . . ?
N33 C91 H91A 109.0 . . ?
N33 C91 H91B 109.0 . . ?
N32 C91 H91A 109.0 . . ?
N32 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
N14 C78 C77 103.5(11) . . ?
N14 C78 H78 111.6 . . ?
N15 C78 N14 114.0(11) . . ?
N15 C78 C77 104.0(11) . . ?
N15 C78 H78 111.6 . . ?
C77 C78 H78 111.6 . . ?
O25 C63 N15 124.4(14) . . ?
O25 C63 N16 128.3(14) . . ?
N16 C63 N15 107.1(10) . . ?
C49 C48 C47 119.6(11) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
N9 C73 N20 114.9(11) . . ?
N9 C73 H73 111.1 . . ?
N9 C73 C74 104.7(10) . . ?
N20 C73 H73 111.1 . . ?
N20 C73 C74 103.5(10) . . ?
C74 C73 H73 111.1 . . ?
O23 C67 N19 125.5(14) . . ?
O23 C67 N20 126.7(14) . . ?
N20 C67 N19 107.8(11) . . ?
N7 C71 N22 112.6(10) . . ?
N7 C71 H71 111.7 . . ?
N7 C71 C72 103.8(10) . . ?
N22 C71 H71 111.7 . . ?
N22 C71 C72 104.9(11) . . ?
C72 C71 H71 111.7 . . ?
N19 C74 C73 103.5(11) . . ?
N19 C74 H74 111.3 . . ?
N10 C74 N19 115.1(10) . . ?
N10 C74 C73 103.7(10) . . ?
N10 C74 H74 111.3 . . ?
C73 C74 H74 111.3 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(12) . . ?
C34 C33 H33 120.5 . . ?
N14 C70 N22 114.5(10) . . ?
N14 C70 H70A 108.6 . . ?
N14 C70 H70B 108.6 . . ?
N22 C70 H70A 108.6 . . ?
N22 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
N2 C17 H17 119.3 . . ?
N2 C17 C18 121.3(18) . . ?
C18 C17 H17 119.3 . . ?
N15 C62 N7 115.0(10) . . ?
N15 C62 H62A 108.5 . . ?
N15 C62 H62B 108.5 . . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
N13 C60 N12 112.7(11) . 5_588 ?
N13 C60 H60A 109.0 . . ?
N13 C60 H60B 109.0 . . ?
N12 C60 H60A 109.0 5_588 . ?
N12 C60 H60B 109.0 5_588 . ?
H60A C60 H60B 107.8 . . ?
C41 C40 H40 118.6 . . ?
C41 C40 C39 122.9(11) . . ?
C39 C40 H40 118.6 . . ?
N17 C76 N12 113.1(12) . . ?
N17 C76 H76 111.4 . . ?
N17 C76 C75 104.6(11) . . ?
N12 C76 H76 111.4 . . ?
N12 C76 C75 104.6(10) . . ?
C75 C76 H76 111.4 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(10) . . ?
C40 C39 H39 120.6 . . ?
N4 C34 C33 123.3(13) . . ?
N4 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C14 C15 H15 121.9 . . ?
C14 C15 C16 116.3(15) . . ?
C16 C15 H15 121.9 . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.3(12) . . ?
C35 C36 H36 121.4 . . ?
N18 C75 N11 114.9(10) . . ?
N18 C75 C76 102.1(10) . . ?
N18 C75 H75 112.3 . . ?
N11 C75 C76 102.1(10) . . ?
N11 C75 H75 112.3 . . ?
C76 C75 H75 112.3 . . ?
N8 C72 C71 103.4(11) . . ?
N8 C72 H72 111.1 . . ?
N21 C72 N8 115.6(11) . . ?
N21 C72 C71 104.1(12) . . ?
N21 C72 H72 111.1 . . ?
C71 C72 H72 111.1 . . ?
N18 C66 N19 114.4(10) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N17 C64 N16 112.3(11) . 5_588 ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.1 . . ?
N16 C64 H64A 109.2 5_588 . ?
N16 C64 H64B 109.1 5_588 . ?
H64A C64 H64B 107.9 . . ?
C14 C18 C17 121.1(16) . . ?
C14 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N4 C35 C36 126.2(14) . . ?
N4 C35 H35 116.9 . . ?
C36 C35 H35 116.9 . . ?
N2 C16 C15 126.7(15) . . ?
N2 C16 H16 116.7 . . ?
C15 C16 H16 116.7 . . ?
N10 C58 N11 114.1(10) . . ?
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 . . ?
N21 C68 H68A 108.0 . . ?
N21 C68 H68B 108.0 . . ?
N20 C68 N21 117.1(11) . . ?
N20 C68 H68A 108.0 . . ?
N20 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?

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 3.6(16) . . . . ?
U1 O10 C1 C2 -179.0(6) . . . . ?
U1 O12 C19 O13 -32.6(13) . . . . ?
U1 O12 C19 C20 148.7(7) . . . . ?
U2 O14 C37 O15 -2.2(10) . . . . ?
U2 O14 C37 C38 174.3(8) . . . . ?
U2 O13 C19 O12 -33.2(12) . . . . ?
U2 O13 C19 C20 145.6(7) . . . . ?
U2 O15 C37 O14 2.3(10) . . . . ?
U2 O15 C37 C38 -174.4(7) . . . . ?
U3 O18 C55 N7 -89.6(14) . . . . ?
U3 O18 C55 N8 88.3(13) . . . . ?
O14 C37 C38 C43 -2.2(15) . . . . ?
O14 C37 C38 C39 178.9(11) . . . . ?
O10 C1 C2 C3 -175.4(10) . . . . ?
O10 C1 C2 C7 4.6(15) . . . . ?
O12 C19 C20 C25 -28.1(13) . . . . ?
O12 C19 C20 C21 156.0(9) . . . . ?
O13 C19 C20 C25 153.2(8) . . . . ?
O13 C19 C20 C21 -22.7(12) . . . . ?
O15 C37 C38 C43 174.4(10) . . . . ?
O15 C37 C38 C39 -4.4(15) . . . . ?
N26 C97 C98 N25 -2.4(9) . . . . ?
N26 C97 C98 N34 -120.5(8) . . . . ?
N5 C49 C48 C47 -2.4(17) . . . . ?
N5 C45 C46 C47 -1.2(18) . . . . ?
N33 C97 C98 N25 116.9(8) . . . . ?
N33 C97 C98 N34 -1.3(10) . . . . ?
N3 C31 C30 C29 3.3(18) . . . . ?
N28 C95 C96 N32 -116.9(8) . . . . ?
N28 C95 C96 N27 3.0(9) . . . . ?
C22 C23 C24 C25 1.6(15) . . . . ?
C22 C23 C26 N3 -77.9(12) . . . . ?
C22 C21 C20 C19 175.2(9) . . . . ?
C22 C21 C20 C25 -0.6(14) . . . . ?
O11 C1 C2 C3 2.0(16) . . . . ?
O11 C1 C2 C7 -177.9(11) . . . . ?
N1 C9 C10 C11 1(2) . . . . ?
N38 C101 C102 N37 1.9(10) . . . . ?
N38 C101 C102 N30 -117.4(8) . . . . ?
C23 C22 C21 C20 -1.9(14) . . . . ?
N23 C100 C99 N35 120.4(9) . . . . ?
N23 C100 C99 N24 0.0(11) . . . . ?
N29 C101 C102 N37 122.2(8) . . . . ?
N29 C101 C102 N30 2.9(10) . . . . ?
N31 C95 C96 N32 3.7(9) . . . . ?
N31 C95 C96 N27 123.6(8) . . . . ?
C5 C6 C7 C2 -1.9(15) . . . . ?
C95 N28 C86 N29 -83.8(11) . . . . ?
C95 N28 C85 O29 -171.8(9) . . . . ?
C95 N28 C85 N27 3.9(11) . . . . ?
C95 N31 C89 N38 84.2(11) . . . . ?
C95 N31 C90 N32 -2.0(11) . . . . ?
C95 N31 C90 O31 177.5(10) . . . . ?
C97 N26 C83 N25 6.6(10) . . . . ?
C97 N26 C83 O28 -174.9(9) . . . . ?
C97 N26 C84 N27 -87.1(11) . . . . ?
C97 N33 C92 N34 -4.8(12) . . . . ?
C97 N33 C92 O32 175.4(11) . . . . ?
C97 N33 C91 N32 78.2(11) . . . . ?
N36 C100 C99 N35 0.9(11) . . . . ?
N36 C100 C99 N24 -119.5(9) . . . . ?
N9 C73 C74 N19 119.8(10) . . . . ?
N9 C73 C74 N10 -0.6(12) . . . . ?
C21 C22 C23 C24 1.4(14) . . . . ?
C21 C22 C23 C26 -175.1(9) . . . . ?
C86 N28 C95 N31 80.4(11) . . . . ?
C86 N28 C95 C96 -166.5(9) . . . . ?
C86 N28 C85 O29 -9.1(16) . . . . ?
C86 N28 C85 N27 166.6(8) . . . . ?
C86 N29 C101 N38 -82.1(11) . . . . ?
C86 N29 C101 C102 166.8(8) . . . . ?
C86 N29 C87 O30 4.2(15) . . . . ?
C86 N29 C87 N30 -168.6(8) . . . . ?
C37 C38 C43 C42 -179.8(10) . . . . ?
C37 C38 C39 C40 179.7(12) . . . . ?
C20 C25 C24 C23 -4.1(15) . . . . ?
C81 N24 C99 N35 -113.2(10) . . . . ?
C81 N24 C99 C100 -1.0(11) . . . . ?
C81 N24 C82 N25 111.0(11) . . . . ?
C81 N23 C80 N37 -116.4(11) . . . 7_588 ?
C81 N23 C100 N36 112.9(10) . . . . ?
C81 N23 C100 C99 1.1(12) . . . . ?
C1 C2 C7 C6 -178.7(9) . . . . ?
C89 N38 C79 O26 -13.5(16) . . . . ?
C89 N38 C79 N37 164.5(8) . . . . ?
C89 N38 C101 N29 83.8(11) . . . . ?
C89 N38 C101 C102 -164.1(8) . . . . ?
C89 N31 C95 N28 -79.9(11) . . . . ?
C89 N31 C95 C96 166.7(8) . . . . ?
C89 N31 C90 N32 -170.4(8) . . . . ?
C89 N31 C90 O31 9.2(16) . . . . ?
N7 C71 C72 N8 8.4(12) . . . . ?
N7 C71 C72 N21 129.6(9) . . . . ?
N17 C76 C75 N18 -1.3(13) . . . . ?
N17 C76 C75 N11 117.8(11) . . . . ?
C49 N5 C45 C46 0.6(16) . . . . ?
C49 N5 C44 C41 -81.0(13) . . . . ?
C6 C5 C8 N1 81.1(12) . . . . ?
C6 C5 C4 C3 -1.1(15) . . . . ?
C3 C2 C7 C6 1.4(15) . . . . ?
N16 C77 C78 N14 112.0(10) . . . . ?
N16 C77 C78 N15 -7.4(12) . . . . ?
N13 C77 C78 N14 -7.6(12) . . . . ?
N13 C77 C78 N15 -127.0(10) . . . . ?
C38 C43 C42 C41 0.6(19) . . . . ?
C80 N37 C79 O26 5.3(16) 7_588 . . . ?
C80 N37 C79 N38 -172.7(8) 7_588 . . . ?
C80 N37 C102 N30 -79.4(12) 7_588 . . . ?
C80 N37 C102 C101 169.7(9) 7_588 . . . ?
C80 N23 C81 N24 -165.6(9) . . . . ?
C80 N23 C81 O27 12.0(17) . . . . ?
C80 N23 C100 N36 -84.0(12) . . . . ?
C80 N23 C100 C99 164.2(10) . . . . ?
C2 C3 C4 C5 0.7(17) . . . . ?
C93 N35 C94 O33 13.3(18) . . . . ?
C93 N35 C94 N36 -167.1(10) . . . . ?
C93 N35 C99 N24 -84.4(12) . . . . ?
C93 N35 C99 C100 164.3(9) . . . . ?
C93 N34 C98 N25 80.8(12) . . . . ?
C93 N34 C98 C97 -168.7(9) . . . . ?
C93 N34 C92 N33 171.1(9) . . . . ?
C93 N34 C92 O32 -9.0(18) . . . . ?
C32 C29 C28 C27 -174.4(10) . . . . ?
C32 C29 C30 C31 173.8(11) . . . . ?
C32 C33 C34 N4 -4(2) . . . . ?
C32 C36 C35 N4 -1(2) . . . . ?
C29 C32 C33 C34 175.7(11) . . . . ?
C29 C32 C36 C35 -173.3(12) . . . . ?
C29 C28 C27 N3 -2.4(18) . . . . ?
C45 N5 C49 C48 1.2(17) . . . . ?
C45 N5 C44 C41 91.8(12) . . . . ?
C45 C46 C47 C50 178.4(11) . . . . ?
C45 C46 C47 C48 0.1(17) . . . . ?
C24 C23 C26 N3 105.7(11) . . . . ?
C24 C25 C20 C19 -172.3(9) . . . . ?
C24 C25 C20 C21 3.6(15) . . . . ?
C79 N38 C89 N31 116.6(10) . . . . ?
C79 N38 C101 N29 -116.1(10) . . . . ?
C79 N38 C101 C102 -3.9(10) . . . . ?
C79 N37 C102 N30 111.5(10) . . . . ?
C79 N37 C102 C101 0.6(11) . . . . ?
C98 N25 C83 N26 -8.4(11) . . . . ?
C98 N25 C83 O28 173.1(9) . . . . ?
C98 N25 C82 N24 88.6(12) . . . . ?
C98 N34 C93 N35 -81.4(13) . . . . ?
C98 N34 C92 N33 3.8(12) . . . . ?
C98 N34 C92 O32 -176.3(11) . . . . ?
C8 N1 C13 C12 -174.5(9) . . . . ?
C8 N1 C9 C10 174.0(12) . . . . ?
C8 C5 C6 C7 177.3(9) . . . . ?
C8 C5 C4 C3 -176.8(9) . . . . ?
C90 N32 C96 N27 -115.9(9) . . . . ?
C90 N32 C96 C95 -5.2(10) . . . . ?
C90 N32 C91 N33 121.6(9) . . . . ?
C90 N31 C95 N28 112.1(9) . . . . ?
C90 N31 C95 C96 -1.2(10) . . . . ?
C90 N31 C89 N38 -109.0(10) . . . . ?
C83 N26 C97 N33 -114.8(8) . . . . ?
C83 N26 C97 C98 -2.3(10) . . . . ?
C83 N26 C84 N27 124.4(9) . . . . ?
C83 N25 C98 N34 118.7(9) . . . . ?
C83 N25 C98 C97 6.7(10) . . . . ?
C83 N25 C82 N24 -119.3(10) . . . . ?
C50 C51 C52 N6 -4.6(19) . . . . ?
C50 C47 C48 C49 -176.6(10) . . . . ?
C50 C54 C53 N6 0(2) . . . . ?
C46 C47 C48 C49 1.7(16) . . . . ?
C96 N32 C90 O31 -174.9(10) . . . . ?
C96 N32 C90 N31 4.7(11) . . . . ?
C96 N32 C91 N33 -85.6(11) . . . . ?
C96 N27 C84 N26 76.2(12) . . . . ?
C96 N27 C85 O29 174.0(9) . . . . ?
C96 N27 C85 N28 -1.8(11) . . . . ?
C94 N35 C93 N34 -113.3(11) . . . . ?
C94 N35 C99 N24 113.5(10) . . . . ?
C94 N35 C99 C100 2.2(12) . . . . ?
C94 N36 C100 N23 -116.4(10) . . . . ?
C94 N36 C100 C99 -3.8(12) . . . . ?
C14 C11 C10 C9 -173.9(12) . . . . ?
C14 C15 C16 N2 -2(2) . . . . ?
C100 N23 C81 N24 -1.7(12) . . . . ?
C100 N23 C81 O27 175.9(11) . . . . ?
C100 N23 C80 N37 82.0(13) . . . 7_588 ?
C100 N36 C94 N35 5.2(13) . . . . ?
C100 N36 C94 O33 -175.2(12) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
N22 C71 C72 N8 -110.0(10) . . . . ?
N22 C71 C72 N21 11.1(12) . . . . ?
C4 C5 C6 C7 1.7(15) . . . . ?
C4 C5 C8 N1 -103.3(11) . . . . ?
C4 C3 C2 C1 179.3(10) . . . . ?
C4 C3 C2 C7 -0.8(16) . . . . ?
C99 N35 C93 N34 86.0(13) . . . . ?
C99 N35 C94 O33 175.9(12) . . . . ?
C99 N35 C94 N36 -4.5(13) . . . . ?
C99 N24 C81 N23 1.7(12) . . . . ?
C99 N24 C81 O27 -175.9(11) . . . . ?
C99 N24 C82 N25 -81.0(13) . . . . ?
C43 C38 C39 C40 0.8(19) . . . . ?
C65 N18 C75 N11 -114.1(13) . . . . ?
C65 N18 C75 C76 -4.5(13) . . . . ?
C65 N18 C66 N19 110.5(14) . . . . ?
C65 N17 C76 N12 119.6(12) . . . . ?
C65 N17 C76 C75 6.5(14) . . . . ?
C65 N17 C64 N16 -127.9(13) . . . 5_588 ?
C28 C29 C30 C31 -5.7(17) . . . . ?
C11 C14 C15 C16 176.1(11) . . . . ?
C11 C14 C18 C17 -174.2(13) . . . . ?
C11 C12 C13 N1 -0.1(17) . . . . ?
C101 N38 C89 N31 -85.0(11) . . . . ?
C101 N38 C79 O26 -173.6(10) . . . . ?
C101 N38 C79 N37 4.4(11) . . . . ?
C101 N29 C86 N28 82.5(11) . . . . ?
C101 N29 C87 O30 173.6(10) . . . . ?
C101 N29 C87 N30 0.8(11) . . . . ?
C31 N3 C26 C23 -54.8(13) . . . . ?
C31 N3 C27 C28 -0.1(17) . . . . ?
N12 C76 C75 N18 -120.4(10) . . . . ?
N12 C76 C75 N11 -1.3(12) . . . . ?
C41 C40 C39 C38 -1(2) . . . . ?
C44 N5 C49 C48 173.8(10) . . . . ?
C44 N5 C45 C46 -172.2(10) . . . . ?
C44 C41 C42 C43 -176.4(11) . . . . ?
C44 C41 C40 C39 176.3(13) . . . . ?
C51 C50 C47 C46 -41.2(16) . . . . ?
C51 C50 C47 C48 137.1(12) . . . . ?
C51 C50 C54 C53 0.5(18) . . . . ?
C84 N26 C97 N33 93.7(10) . . . . ?
C84 N26 C97 C98 -153.8(8) . . . . ?
C84 N26 C83 N25 158.0(8) . . . . ?
C84 N26 C83 O28 -23.5(14) . . . . ?
C84 N27 C96 N32 -79.4(11) . . . . ?
C84 N27 C96 C95 169.1(8) . . . . ?
C84 N27 C85 O29 4.0(16) . . . . ?
C84 N27 C85 N28 -171.7(9) . . . . ?
C26 N3 C31 C30 -172.4(10) . . . . ?
C26 N3 C27 C28 172.0(11) . . . . ?
C26 C23 C24 C25 178.0(9) . . . . ?
C57 N9 C56 N8 -115.1(12) . . . . ?
C57 N9 C73 N20 117.2(12) . . . . ?
C57 N9 C73 C74 4.3(13) . . . . ?
C57 N10 C74 N19 -115.5(13) . . . . ?
C57 N10 C74 C73 -3.2(13) . . . . ?
C57 N10 C58 N11 109.7(13) . . . . ?
C27 N3 C31 C30 -0.3(17) . . . . ?
C27 N3 C26 C23 133.0(10) . . . . ?
C85 N28 C95 N31 -117.5(9) . . . . ?
C85 N28 C95 C96 -4.3(10) . . . . ?
C85 N28 C86 N29 115.8(10) . . . . ?
C85 N27 C96 N32 110.6(9) . . . . ?
C85 N27 C96 C95 -0.9(10) . . . . ?
C85 N27 C84 N26 -114.9(10) . . . . ?
C13 N1 C8 C5 -52.3(14) . . . . ?
C13 N1 C9 C10 -5(2) . . . . ?
C13 C12 C11 C14 173.5(10) . . . . ?
C13 C12 C11 C10 -3.2(17) . . . . ?
N20 C73 C74 N19 -0.9(12) . . . . ?
N20 C73 C74 N10 -121.4(10) . . . . ?
C47 C50 C51 C52 177.5(11) . . . . ?
C47 C50 C54 C53 -175.3(11) . . . . ?
C42 C41 C44 N5 104.3(12) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C87 N29 C86 N28 -109.1(10) . . . . ?
C87 N29 C101 N38 108.6(10) . . . . ?
C87 N29 C101 C102 -2.5(11) . . . . ?
C87 N30 C88 N36 115.8(11) . . . 7_588 ?
C87 N30 C102 N37 -114.8(10) . . . . ?
C87 N30 C102 C101 -2.7(11) . . . . ?
C82 N24 C81 N23 170.8(9) . . . . ?
C82 N24 C81 O27 -6.9(17) . . . . ?
C82 N24 C99 N35 77.8(12) . . . . ?
C82 N24 C99 C100 -170.0(9) . . . . ?
C82 N25 C98 N34 -86.9(11) . . . . ?
C82 N25 C98 C97 161.0(8) . . . . ?
C82 N25 C83 N26 -162.6(9) . . . . ?
C82 N25 C83 O28 18.9(16) . . . . ?
C56 N9 C57 O19 13.1(19) . . . . ?
C56 N9 C57 N10 -164.4(11) . . . . ?
C56 N9 C73 N20 -85.4(15) . . . . ?
C56 N9 C73 C74 161.7(11) . . . . ?
C56 N8 C55 O18 -10.2(17) . . . . ?
C56 N8 C55 N7 168.0(10) . . . . ?
C56 N8 C72 N21 75.8(16) . . . . ?
C56 N8 C72 C71 -171.2(10) . . . . ?
C52 N6 C53 C54 -2.2(19) . . . . ?
C88 N30 C87 O30 -10.0(15) . . . . ?
C88 N30 C87 N29 163.0(9) . . . . ?
C88 N30 C102 N37 84.1(12) . . . . ?
C88 N30 C102 C101 -163.8(9) . . . . ?
C88 N36 C94 N35 167.9(10) 7_588 . . . ?
C88 N36 C94 O33 -12.5(19) 7_588 . . . ?
C88 N36 C100 N23 81.5(13) 7_588 . . . ?
C88 N36 C100 C99 -165.9(10) 7_588 . . . ?
C54 C50 C51 C52 1.7(17) . . . . ?
C54 C50 C47 C46 134.4(12) . . . . ?
C54 C50 C47 C48 -47.3(16) . . . . ?
C30 C29 C28 C27 5.2(17) . . . . ?
C53 N6 C52 C51 4.8(19) . . . . ?
C55 N7 C71 N22 108.1(13) . . . . ?
C55 N7 C71 C72 -4.8(13) . . . . ?
C55 N7 C62 N15 -111.0(13) . . . . ?
C55 N8 C56 N9 121.5(11) . . . . ?
C55 N8 C72 N21 -122.8(13) . . . . ?
C55 N8 C72 C71 -9.8(13) . . . . ?
C61 N14 C78 N15 122.1(12) . . . . ?
C61 N14 C78 C77 9.7(12) . . . . ?
C61 N14 C70 N22 -127.4(12) . . . . ?
C61 N13 C77 N16 -108.6(13) . . . . ?
C61 N13 C77 C78 3.4(13) . . . . ?
C61 N13 C60 N12 115.5(13) . . . 5_588 ?
C9 N1 C8 C5 129.1(11) . . . . ?
C9 N1 C13 C12 4.1(17) . . . . ?
C102 N37 C79 O26 175.0(10) . . . . ?
C102 N37 C79 N38 -3.0(11) . . . . ?
C102 N30 C87 O30 -171.7(10) . . . . ?
C102 N30 C87 N29 1.4(11) . . . . ?
C102 N30 C88 N36 -84.5(13) . . . 7_588 ?
C59 N11 C75 N18 112.8(13) . . . . ?
C59 N11 C75 C76 3.2(13) . . . . ?
C59 N11 C58 N10 -109.6(14) . . . . ?
C59 N12 C76 N17 -114.0(12) . . . . ?
C59 N12 C76 C75 -0.8(13) . . . . ?
C92 N33 C97 N26 117.3(9) . . . . ?
C92 N33 C97 C98 3.8(11) . . . . ?
C92 N33 C91 N32 -125.9(10) . . . . ?
C92 N34 C93 N35 112.9(11) . . . . ?
C92 N34 C98 N25 -111.9(10) . . . . ?
C92 N34 C98 C97 -1.5(11) . . . . ?
C77 N16 C63 O25 173.7(13) . . . . ?
C77 N16 C63 N15 -11.5(14) . . . . ?
C77 N13 C61 N14 2.5(13) . . . . ?
C77 N13 C61 O21 -179.6(12) . . . . ?
C77 N13 C60 N12 -85.0(16) . . . 5_588 ?
N2 C17 C18 C14 -2(2) . . . . ?
C69 N22 C71 N7 -118.2(12) . . . . ?
C69 N22 C71 C72 -6.0(12) . . . . ?
C69 N22 C70 N14 121.1(13) . . . . ?
C69 N21 C72 N8 99.7(14) . . . . ?
C69 N21 C72 C71 -13.0(13) . . . . ?
C69 N21 C68 N20 -97.7(16) . . . . ?
C91 N33 C97 N26 -84.6(11) . . . . ?
C91 N33 C97 C98 161.8(8) . . . . ?
C91 N33 C92 N34 -162.6(9) . . . . ?
C91 N33 C92 O32 17.6(17) . . . . ?
C91 N32 C90 O31 -19.1(15) . . . . ?
C91 N32 C90 N31 160.4(8) . . . . ?
C91 N32 C96 N27 89.0(11) . . . . ?
C91 N32 C96 C95 -160.3(8) . . . . ?
C78 N14 C61 O21 174.3(12) . . . . ?
C78 N14 C61 N13 -7.9(13) . . . . ?
C78 N14 C70 N22 78.4(16) . . . . ?
C78 N15 C63 O25 -178.9(12) . . . . ?
C78 N15 C63 N16 6.0(14) . . . . ?
C78 N15 C62 N7 -83.8(15) . . . . ?
C63 N15 C78 N14 -110.7(13) . . . . ?
C63 N15 C78 C77 1.3(13) . . . . ?
C63 N15 C62 N7 117.7(13) . . . . ?
C63 N16 C77 N13 124.8(13) . . . . ?
C63 N16 C77 C78 11.9(14) . . . . ?
C73 N9 C57 O19 171.1(11) . . . . ?
C73 N9 C57 N10 -6.4(13) . . . . ?
C73 N9 C56 N8 89.5(14) . . . . ?
C73 N20 C67 O23 -175.9(12) . . . . ?
C73 N20 C67 N19 4.5(14) . . . . ?
C73 N20 C68 N21 -77.3(18) . . . . ?
C67 N19 C74 N10 116.2(13) . . . . ?
C67 N19 C74 C73 3.8(13) . . . . ?
C67 N19 C66 N18 -108.2(14) . . . . ?
C67 N20 C73 N9 -115.8(13) . . . . ?
C67 N20 C73 C74 -2.2(13) . . . . ?
C67 N20 C68 N21 114.4(15) . . . . ?
C71 N7 C55 O18 177.0(10) . . . . ?
C71 N7 C55 N8 -1.2(13) . . . . ?
C71 N7 C62 N15 75.2(15) . . . . ?
C71 N22 C69 O22 -178.2(11) . . . . ?
C71 N22 C69 N21 -2.0(13) . . . . ?
C71 N22 C70 N14 -86.6(15) . . . . ?
C74 N19 C67 O23 175.1(12) . . . . ?
C74 N19 C67 N20 -5.3(14) . . . . ?
C74 N19 C66 N18 79.6(16) . . . . ?
C74 N10 C57 O19 -171.3(12) . . . . ?
C74 N10 C57 N9 5.9(14) . . . . ?
C74 N10 C58 N11 -91.0(15) . . . . ?
C33 C32 C29 C28 27.3(16) . . . . ?
C33 C32 C29 C30 -152.2(11) . . . . ?
C33 C32 C36 C35 0(2) . . . . ?
C70 N14 C61 O21 17(2) . . . . ?
C70 N14 C61 N13 -165.0(11) . . . . ?
C70 N14 C78 N15 -81.8(15) . . . . ?
C70 N14 C78 C77 165.9(11) . . . . ?
C70 N22 C69 O22 -23(2) . . . . ?
C70 N22 C69 N21 153.6(11) . . . . ?
C70 N22 C71 N7 86.6(14) . . . . ?
C70 N22 C71 C72 -161.1(11) . . . . ?
C17 N2 C16 C15 4(2) . . . . ?
C62 N15 C78 N14 88.7(15) . . . . ?
C62 N15 C78 C77 -159.3(12) . . . . ?
C62 N15 C63 O25 -18(2) . . . . ?
C62 N15 C63 N16 166.7(12) . . . . ?
C62 N7 C55 O18 2.4(18) . . . . ?
C62 N7 C55 N8 -175.8(10) . . . . ?
C62 N7 C71 N22 -77.4(15) . . . . ?
C62 N7 C71 C72 169.6(11) . . . . ?
C60 N13 C61 N14 164.3(11) . . . . ?
C60 N13 C61 O21 -17.8(19) . . . . ?
C60 N13 C77 N16 90.1(15) . . . . ?
C60 N13 C77 C78 -157.9(11) . . . . ?
C60 N12 C59 O20 -16(2) 5_588 . . . ?
C60 N12 C59 N11 162.2(13) 5_588 . . . ?
C60 N12 C76 N17 85.6(15) 5_588 . . . ?
C60 N12 C76 C75 -161.2(12) 5_588 . . . ?
C40 C41 C44 N5 -71.6(16) . . . . ?
C40 C41 C42 C43 -0.3(19) . . . . ?
C76 N17 C65 O24 173.7(12) . . . . ?
C76 N17 C65 N18 -9.3(14) . . . . ?
C76 N17 C64 N16 81.6(17) . . . 5_588 ?
C76 N12 C59 O20 -175.6(11) . . . . ?
C76 N12 C59 N11 2.9(14) . . . . ?
C39 C38 C43 C42 -0.9(18) . . . . ?
C34 N4 C35 C36 0(2) . . . . ?
C15 C14 C11 C12 -158.9(12) . . . . ?
C15 C14 C11 C10 17.6(18) . . . . ?
C15 C14 C18 C17 5(2) . . . . ?
C36 C32 C29 C28 -159.5(12) . . . . ?
C36 C32 C29 C30 21.0(17) . . . . ?
C36 C32 C33 C34 2.2(19) . . . . ?
C75 N18 C65 O24 -174.6(12) . . . . ?
C75 N18 C65 N17 8.5(14) . . . . ?
C75 N18 C66 N19 -91.2(15) . . . . ?
C75 N11 C59 O20 174.5(12) . . . . ?
C75 N11 C59 N12 -3.9(14) . . . . ?
C75 N11 C58 N10 79.3(15) . . . . ?
C72 N8 C56 N9 -79.5(13) . . . . ?
C72 N8 C55 O18 -171.1(10) . . . . ?
C72 N8 C55 N7 7.2(13) . . . . ?
C72 N21 C69 O22 -173.9(11) . . . . ?
C72 N21 C69 N22 9.7(13) . . . . ?
C72 N21 C68 N20 85.6(17) . . . . ?
C66 N18 C65 O24 -15(2) . . . . ?
C66 N18 C65 N17 168.0(11) . . . . ?
C66 N18 C75 N11 86.0(14) . . . . ?
C66 N18 C75 C76 -164.3(11) . . . . ?
C66 N19 C67 O23 2(2) . . . . ?
C66 N19 C67 N20 -178.3(11) . . . . ?
C66 N19 C74 N10 -70.9(16) . . . . ?
C66 N19 C74 C73 176.6(11) . . . . ?
C64 N17 C65 O24 20(2) . . . . ?
C64 N17 C65 N18 -163.2(12) . . . . ?
C64 N17 C76 N12 -88.2(16) . . . . ?
C64 N17 C76 C75 158.6(13) . . . . ?
C64 N16 C77 N13 -85.1(16) 5_588 . . . ?
C64 N16 C77 C78 162.0(11) 5_588 . . . ?
C64 N16 C63 O25 22(2) 5_588 . . . ?
C64 N16 C63 N15 -162.9(11) 5_588 . . . ?
C18 C14 C11 C12 19.8(17) . . . . ?
C18 C14 C11 C10 -163.7(13) . . . . ?
C18 C14 C15 C16 -2.7(18) . . . . ?
C35 N4 C34 C33 3(2) . . . . ?
C16 N2 C17 C18 -2(2) . . . . ?
C58 N10 C57 O19 -10(2) . . . . ?
C58 N10 C57 N9 167.5(11) . . . . ?
C58 N10 C74 N19 83.6(16) . . . . ?
C58 N10 C74 C73 -164.1(11) . . . . ?
C58 N11 C59 O20 3(2) . . . . ?
C58 N11 C59 N12 -175.9(11) . . . . ?
C58 N11 C75 N18 -75.2(15) . . . . ?
C58 N11 C75 C76 175.1(11) . . . . ?
C68 N21 C69 O22 9.0(19) . . . . ?
C68 N21 C69 N22 -167.4(11) . . . . ?
C68 N21 C72 N8 -83.2(17) . . . . ?
C68 N21 C72 C71 164.2(11) . . . . ?
C68 N20 C73 N9 74.8(16) . . . . ?
C68 N20 C73 C74 -171.6(12) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 174.1(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.393 0.250 1055.6 172.8 ?
2 0.000 -0.020 0.750 1055.6 172.7 ?
3 0.188 0.334 0.186 53.4 24.8 ?
4 0.188 0.666 0.686 53.4 28.3 ?
5 0.183 0.139 0.914 9.0 0.0 ?
6 0.183 0.861 0.414 9.0 0.0 ?
7 0.500 -0.163 0.750 1055.6 172.7 ?
8 0.500 -0.293 0.250 1055.6 172.8 ?
9 0.312 0.166 0.814 53.4 26.8 ?
10 0.312 0.834 0.314 53.4 23.3 ?
11 0.317 0.361 0.086 9.0 0.5 ?
12 0.317 0.639 0.586 9.0 0.5 ?
13 0.688 0.166 0.686 53.4 28.3 ?
14 0.688 0.834 0.186 53.4 24.8 ?
15 0.683 0.361 0.414 9.0 0.0 ?
16 0.683 0.639 0.914 9.0 0.0 ?
17 0.812 0.334 0.314 53.4 23.3 ?
18 0.812 0.666 0.814 53.4 26.8 ?
19 0.817 0.139 0.586 9.0 0.5 ?
20 0.817 0.861 0.086 9.0 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_290K_B1 
;
PROBLEM: D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to 
form hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_290K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_290K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.60Ang From O7 -2.66 eA-3
RESPONSE: The residual electron density 1.60 angstrom from O7 is low and is
 not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_290K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.81 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_290K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.08Ang From O17 . 1.74 eA-3
RESPONSE: The residual electron density 1.08 angstrom from O17 is low and is
 not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_320K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218709'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.010(3)
_cell_length_b                   17.1627(12)
_cell_length_c                   35.932(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.811(2)
_cell_angle_gamma                90
_cell_volume                     24692(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.7725.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            123622
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      320.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17052
_reflns_number_total             26806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.375
_refine_diff_density_min         -2.395
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         26806
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+459.2117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1874
_refine_special_details          ?
_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:
 C97(H97), C95(H95), C98(H98), C96(H96), C101(H101), C102(H102), C99(H99),
 C100(H100), C78(H78), C73(H73), C77(H77), C71(H71), C75(H75), C74(H74),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C89(H89A,H89B), C8(H8A,H8B), C80(H80A,H80B), C91(H91A,H91B),
 C84(H84A,H84B), C82(H82A,H82B), C93(H93A,H93B), C56(H56A,H56B), C26(H26A,H26B),
  C44(H44A,H44B), C88(H88A,H88B), C62(H62A,H62B), C64(H64A,H64B), C60(H60A,
 H60B), C70(H70A,H70B), C58(H58A,H58B), C66(H66A,H66B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C28(H28), C36(H36), C35(H35), C34(H34), C33(H33), C22(H22), C25(H25),
 C49(H49), C7(H7), C6(H6), C45(H45), C46(H46), C9(H9), C24(H24), C42(H42),
 C21(H21), C4(H4), C31(H31), C52(H52), C12(H12), C43(H43), C10(H10), C3(H3),
 C53(H53), C13(H13), C27(H27), C51(H51), C30(H30), C54(H54), C48(H48), C39(H39),
  C18(H18), C15(H15), C40(H40), C17(H17), C16(H16)
3.f Fitted hexagon refined as free rotating group:
 C32(C36,C35,N4,C34,C33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67003(2) 0.63797(2) 1.65652(2) 0.03115(10) Uani 1 1 d . . . . .
U2 U 0.65667(2) 0.43326(2) 1.70800(2) 0.03244(10) Uani 1 1 d . . . . .
U3 U 0.59071(2) 0.58016(2) 1.63662(2) 0.05153(14) Uani 1 1 d . . . . .
O21 O 0.6099(2) 1.1757(6) 1.6142(4) 0.088(3) Uani 1 1 d . . . . .
O7 O 0.64387(16) 0.5426(4) 1.6668(3) 0.0419(18) Uani 1 1 d . . . . .
O12 O 0.71848(18) 0.5619(4) 1.7179(3) 0.0445(18) Uani 1 1 d . . . . .
O8 O 0.61258(16) 0.6638(4) 1.6112(3) 0.0456(19) Uani 1 1 d . . . . .
O10 O 0.65939(18) 0.7520(4) 1.6112(3) 0.0434(18) Uani 1 1 d . . . . .
O13 O 0.70701(19) 0.4376(4) 1.7168(3) 0.0473(19) Uani 1 1 d . . . . .
O14 O 0.68693(18) 0.3161(4) 1.7581(3) 0.0447(18) Uani 1 1 d . . . . .
O16 O 0.72438(18) 0.6977(5) 1.6836(3) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.732820 0.673711 1.671228 0.088 Uiso 1 1 d R U . . .
H16B H 0.739316 0.689649 1.713415 0.088 Uiso 1 1 d R U . . .
O15 O 0.64041(19) 0.3500(4) 1.7482(3) 0.0467(19) Uani 1 1 d . . . . .
O1 O 0.66891(19) 0.5834(4) 1.6135(3) 0.0454(18) Uani 1 1 d . . . . .
O3 O 0.63941(19) 0.3706(4) 1.6596(3) 0.050(2) Uani 1 1 d . . . . .
O18 O 0.54883(19) 0.6848(5) 1.5938(3) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.6740(2) 0.6947(4) 1.7009(3) 0.0450(18) Uani 1 1 d . . . . .
O9 O 0.6033(2) 0.4667(5) 1.6812(4) 0.067(3) Uani 1 1 d . . . . .
O4 O 0.6766(2) 0.4888(4) 1.7587(3) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.7295(2) 0.4927(5) 1.7292(3) 0.0207(17) Uani 1 1 d . U . . .
C23 C 0.8285(2) 0.4252(6) 1.7970(4) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.5725(2) 0.5245(5) 1.5850(3) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.6054(2) 0.6368(5) 1.6860(3) 0.062(2) Uani 1 1 d . . . . .
O26 O 0.7767(2) 0.9541(5) 1.4402(3) 0.053(2) Uani 1 1 d . . . . .
O29 O 0.79988(19) 1.3519(4) 1.3959(3) 0.052(2) Uani 1 1 d . . . . .
N28 N 0.7920(2) 1.2221(5) 1.3739(3) 0.0371(19) Uani 1 1 d . . . . .
N35 N 0.8865(3) 1.1021(6) 1.6511(4) 0.050(2) Uani 1 1 d . . . . .
N31 N 0.7551(2) 1.1112(5) 1.3500(3) 0.041(2) Uani 1 1 d . . . . .
N37 N 0.8327(2) 0.9885(5) 1.4869(3) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.8877(2) 0.4096(5) 1.8681(3) 0.042(2) Uani 1 1 d . . . . .
N29 N 0.8377(2) 1.1487(5) 1.4397(3) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.6826(3) 0.0634(6) 1.9127(4) 0.053(3) Uani 1 1 d . . . . .
N38 N 0.7999(2) 1.0384(5) 1.4158(3) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.6618(3) 1.0887(5) 1.4931(4) 0.045(2) Uani 1 1 d . . . . .
N24 N 0.8490(2) 0.9910(5) 1.6254(3) 0.046(2) Uani 1 1 d . . . . .
O30 O 0.8675(2) 1.2353(5) 1.4998(3) 0.063(2) Uani 1 1 d . . . . .
O28 O 0.7283(2) 1.4801(5) 1.3802(3) 0.059(2) Uani 1 1 d . . . . .
O19 O 0.5811(2) 0.8486(6) 1.6876(3) 0.067(3) Uani 1 1 d . . . . .
N25 N 0.6722(2) 1.4492(5) 1.3368(3) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.7300(3) 0.2430(7) 2.1189(4) 0.067(3) Uani 1 1 d . . . . .
N20 N 0.4749(3) 0.8439(7) 1.6395(4) 0.067(3) Uani 1 1 d . . . . .
N19 N 0.4944(3) 0.9574(8) 1.6756(4) 0.068(3) Uani 1 1 d . . . . .
O31 O 0.7084(2) 1.0729(4) 1.3430(3) 0.058(2) Uani 1 1 d . . . . .
N33 N 0.6663(2) 1.2730(5) 1.2994(3) 0.040(2) Uani 1 1 d . . . . .
N21 N 0.4543(3) 0.7564(7) 1.5751(6) 0.079(4) Uani 1 1 d . . . . .
N8 N 0.5099(2) 0.7089(7) 1.6067(4) 0.064(3) Uani 1 1 d . . . . .
N22 N 0.4398(3) 0.7238(7) 1.5057(5) 0.069(3) Uani 1 1 d . . . . .
O11 O 0.6159(3) 0.7170(5) 1.5407(3) 0.082(3) Uani 1 1 d . . . . .
O27 O 0.8047(2) 0.9311(6) 1.5597(3) 0.070(3) Uani 1 1 d . . . . .
N34 N 0.6322(3) 1.3442(5) 1.3062(4) 0.049(2) Uani 1 1 d . . . . .
N15 N 0.4811(3) 0.6684(7) 1.4629(5) 0.078(4) Uani 1 1 d . . . . .
N16 N 0.4784(3) 0.7211(7) 1.4047(5) 0.068(3) Uani 1 1 d . . . . .
O33 O 0.8956(2) 1.2102(6) 1.6214(3) 0.068(3) Uani 1 1 d . . . . .
N7 N 0.4930(2) 0.6602(7) 1.5396(4) 0.065(3) Uani 1 1 d . . . . .
N26 N 0.7045(2) 1.3809(5) 1.3254(3) 0.041(2) Uani 1 1 d . . . . .
O23 O 0.4390(2) 0.9511(6) 1.6123(4) 0.076(3) Uani 1 1 d . . . . .
N23 N 0.8509(3) 0.9730(6) 1.5659(3) 0.050(2) Uani 1 1 d . . . . .
O32 O 0.6314(2) 1.2085(5) 1.3113(4) 0.066(3) Uani 1 1 d . . . . .
N36 N 0.8864(3) 1.0866(6) 1.5894(3) 0.054(3) Uani 1 1 d . . . . .
N27 N 0.7486(2) 1.3023(5) 1.3357(3) 0.041(2) Uani 1 1 d . . . . .
C97 C 0.6713(3) 1.3523(6) 1.2907(3) 0.035(2) Uani 1 1 d . . . . .
H97 H 0.665152 1.358051 1.259319 0.042 Uiso 1 1 calc R U . . .
N32 N 0.7112(2) 1.1911(5) 1.3146(3) 0.042(2) Uani 1 1 d . . . . .
C79 C 0.8006(3) 0.9900(6) 1.4472(4) 0.041(2) Uani 1 1 d . . . . .
N14 N 0.5728(3) 1.2752(7) 1.5692(5) 0.072(4) Uani 1 1 d . . . . .
N2 N 0.7767(5) 1.2125(11) 1.4535(7) 0.109(6) Uani 1 1 d . . . . .
N12 N 0.5774(3) 1.1547(8) 1.6851(4) 0.074(3) Uani 1 1 d . . . . .
N17 N 0.5190(3) 1.1937(8) 1.6471(4) 0.078(4) Uani 1 1 d . . . . .
O25 O 0.5303(2) 0.6999(7) 1.4747(4) 0.096(4) Uani 1 1 d . . . . .
O20 O 0.6103(2) 1.0499(6) 1.7024(4) 0.075(3) Uani 1 1 d . . . . .
O22 O 0.4179(3) 0.8370(7) 1.5141(5) 0.093(4) Uani 1 1 d . . . . .
O17 O 0.5345(3) 0.5346(7) 1.6275(4) 0.095(3) Uani 1 1 d . U . . .
H17A H 0.522146 0.574176 1.620896 0.143 Uiso 1 1 d R U . . .
H17B H 0.540266 0.520046 1.653986 0.143 Uiso 1 1 d R U . . .
C95 C 0.7649(3) 1.1758(6) 1.3353(4) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.770564 1.158207 1.314894 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6650(3) 0.3042(6) 1.7651(3) 0.035(2) Uani 1 1 d . . . . .
C90 C 0.7237(3) 1.1209(6) 1.3371(4) 0.043(3) Uani 1 1 d . . . . .
C28 C 0.9322(3) 0.3626(7) 1.9419(4) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.945699 0.321580 1.960878 0.067 Uiso 1 1 calc R U . . .
C98 C 0.6486(3) 1.4003(6) 1.2967(4) 0.042(3) Uani 1 1 d . . . . .
H98 H 0.632670 1.431421 1.269015 0.051 Uiso 1 1 calc R U . . .
C32 C 0.96752(16) 0.4543(5) 2.0090(2) 0.044(3) Uani 1 1 d G . . . .
C36 C 0.9680(2) 0.5205(5) 2.0317(3) 0.080(5) Uani 1 1 d G . . . .
H36 H 0.949283 0.552415 2.017440 0.096 Uiso 1 1 calc R U . . .
C35 C 0.9965(3) 0.5391(5) 2.0757(3) 0.086(5) Uani 1 1 d G . . . .
H35 H 0.996878 0.583402 2.090851 0.103 Uiso 1 1 calc R U . . .
N4 N 1.02455(19) 0.4914(6) 2.0970(2) 0.082(4) Uani 1 1 d G . . . .
C34 C 1.02404(17) 0.4252(6) 2.0743(3) 0.082(5) Uani 1 1 d G . . . .
H34 H 1.042782 0.393338 2.088530 0.099 Uiso 1 1 calc R U . . .
C33 C 0.9955(2) 0.4067(4) 2.0303(3) 0.061(4) Uani 1 1 d G . . . .
H33 H 0.995187 0.362350 2.015118 0.073 Uiso 1 1 calc R U . . .
C22 C 0.8075(3) 0.3799(6) 1.8005(4) 0.041(3) Uani 1 1 d . . . . .
H22 H 0.815444 0.333720 1.817336 0.049 Uiso 1 1 calc R U . . .
C81 C 0.8316(3) 0.9627(7) 1.5807(4) 0.050(3) Uani 1 1 d . . . . .
O24 O 0.4660(3) 1.1472(7) 1.6114(4) 0.089(3) Uani 1 1 d . . . . .
N30 N 0.8677(3) 1.1033(6) 1.5108(3) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.9378(3) 0.4382(7) 1.9603(4) 0.045(3) Uani 1 1 d . . . . .
C50 C 0.7147(3) 0.1741(7) 2.0380(4) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.7842(3) 0.5169(6) 1.7511(4) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.776519 0.563980 1.735086 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6380(3) 0.8444(6) 1.5513(4) 0.039(2) Uani 1 1 d . . . . .
C86 C 0.8273(3) 1.2013(7) 1.4017(4) 0.049(3) Uani 1 1 d . . . . .
H86A H 0.831890 1.177211 1.381683 0.059 Uiso 1 1 calc R U . . .
H86B H 0.840509 1.248549 1.414301 0.059 Uiso 1 1 calc R U . . .
C96 C 0.7354(3) 1.2298(6) 1.3100(4) 0.038(2) Uani 1 1 d . . . . .
H96 H 0.726585 1.236299 1.277342 0.046 Uiso 1 1 calc R U . . .
C49 C 0.7147(4) 0.0750(8) 1.9455(5) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.729834 0.059137 1.940028 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6616(3) 0.8962(6) 1.5805(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.678208 0.880654 1.610883 0.048 Uiso 1 1 calc R U . . .
C87 C 0.8577(3) 1.1702(7) 1.4847(4) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.6626(3) 0.9728(7) 1.5674(4) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.678787 1.008111 1.588721 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6605(3) 0.0850(8) 1.9196(5) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.637865 0.076219 1.896752 0.067 Uiso 1 1 calc R U . . .
C89 C 0.7721(3) 1.0378(6) 1.3666(4) 0.047(3) Uani 1 1 d . . . . .
H89A H 0.780318 1.023705 1.349041 0.056 Uiso 1 1 calc R U . . .
H89B H 0.756225 0.998075 1.361055 0.056 Uiso 1 1 calc R U . . .
C46 C 0.6710(3) 0.1201(8) 1.9604(5) 0.058(3) Uani 1 1 d . . . . .
H46 H 0.655148 0.134571 1.964885 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6499(3) 1.1216(8) 1.4520(5) 0.062(4) Uani 1 1 d . . . . .
H9 H 0.627204 1.131948 1.431000 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8165(3) 0.4934(8) 1.7712(4) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.830244 0.523241 1.767444 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6912(3) 0.1119(6) 1.8286(5) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.707598 0.074304 1.838467 0.065 Uiso 1 1 calc R U . . .
C101 C 0.8326(3) 1.0659(6) 1.4327(4) 0.044(3) Uani 1 1 d . . . . .
H101 H 0.839192 1.046031 1.413766 0.052 Uiso 1 1 calc R U . . .
C1 C 0.6368(3) 0.7653(7) 1.5674(4) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.7746(2) 0.4021(6) 1.7792(4) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.760428 0.370942 1.781505 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6135(3) 0.9409(7) 1.4903(4) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.596906 0.954952 1.459695 0.059 Uiso 1 1 calc R U . . .
C85 C 0.7816(3) 1.2966(6) 1.3712(4) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.6370(3) 1.0753(6) 1.5035(5) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.614644 1.085406 1.475515 0.057 Uiso 1 1 calc R U . . .
H8B H 0.641358 1.112321 1.526921 0.057 Uiso 1 1 calc R U . . .
C80 C 0.8426(4) 0.9365(7) 1.5241(4) 0.056(3) Uani 1 1 d . . . . .
H80A H 0.861758 0.906958 1.531615 0.067 Uiso 1 1 calc R U . . .
H80B H 0.824551 0.899775 1.513443 0.067 Uiso 1 1 calc R U . . .
C83 C 0.7034(3) 1.4416(6) 1.3500(4) 0.044(3) Uani 1 1 d . . . . .
C31 C 0.8917(3) 0.4808(6) 1.8858(4) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.877563 0.521049 1.866729 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7633(2) 0.4717(5) 1.7545(3) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.7044(3) 1.1260(7) 1.4714(5) 0.050(3) Uani 1 1 d . . . . .
C94 C 0.8904(3) 1.1410(8) 1.6213(5) 0.057(3) Uani 1 1 d . . . . .
C52 C 0.7073(4) 0.2708(8) 2.0780(5) 0.066(4) Uani 1 1 d . . . . .
H52 H 0.696946 0.316653 2.076848 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6664(3) 0.2331(6) 1.7914(4) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.7153(3) 1.0887(7) 1.5125(5) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.737736 1.075888 1.533854 0.062 Uiso 1 1 calc R U . . .
C102 C 0.8551(3) 1.0316(6) 1.4832(4) 0.044(3) Uani 1 1 d . . . . .
H102 H 0.873164 0.999102 1.488381 0.053 Uiso 1 1 calc R U . . .
C91 C 0.6759(3) 1.2070(6) 1.2851(4) 0.046(3) Uani 1 1 d . . . . .
H91A H 0.668772 1.215938 1.253728 0.055 Uiso 1 1 calc R U . . .
H91B H 0.664250 1.161292 1.284478 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6899(3) 0.1769(7) 1.8048(4) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.705017 0.182376 1.797982 0.061 Uiso 1 1 calc R U . . .
C99 C 0.8821(3) 1.0188(7) 1.6433(4) 0.048(3) Uani 1 1 d . . . . .
H99 H 0.899809 0.989044 1.670398 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6707(4) 1.1404(8) 1.4403(5) 0.067(4) Uani 1 1 d . . . . .
H10 H 0.662047 1.162601 1.411543 0.080 Uiso 1 1 calc R U . . .
C92 C 0.6423(3) 1.2683(7) 1.3062(4) 0.047(3) Uani 1 1 d . . . . .
C47 C 0.7043(3) 0.1349(7) 1.9952(4) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.6138(3) 0.8675(7) 1.5057(4) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.597284 0.832200 1.484972 0.061 Uiso 1 1 calc R U . . .
C53 C 0.7471(3) 0.1798(9) 2.1202(5) 0.065(4) Uani 1 1 d . . . . .
H53 H 0.764274 0.159220 2.148905 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6681(3) 0.1030(6) 1.8376(4) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.6933(3) 1.0709(7) 1.5218(5) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.701021 1.045274 1.549314 0.062 Uiso 1 1 calc R U . . .
C57 C 0.5571(3) 0.8573(8) 1.6873(5) 0.060(3) Uani 1 1 d . . . . .
C84 C 0.7310(3) 1.3750(6) 1.3196(5) 0.046(3) Uani 1 1 d . . . . .
H84A H 0.721244 1.381074 1.286925 0.055 Uiso 1 1 calc R U . . .
H84B H 0.746718 1.417193 1.336434 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5874(3) 1.0807(9) 1.7011(5) 0.063(4) Uani 1 1 d . . . . .
C82 C 0.8388(3) 0.9795(6) 1.6546(5) 0.050(3) Uani 1 1 d . . . . .
H82A H 0.857279 0.957885 1.684017 0.060 Uiso 1 1 calc R U . . .
H82B H 0.820670 0.941880 1.640048 0.060 Uiso 1 1 calc R U . . .
C61 C 0.5897(4) 1.2244(8) 1.6067(6) 0.070(4) Uani 1 1 d . . . . .
C27 C 0.9069(3) 0.3495(7) 1.8962(5) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.902767 0.299220 1.884285 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7289(4) 1.1533(8) 1.4636(5) 0.059(3) Uani 1 1 d . . . . .
C93 C 0.6043(3) 1.3619(8) 1.3062(4) 0.056(3) Uani 1 1 d . . . . .
H93A H 0.592107 1.314262 1.301060 0.068 Uiso 1 1 calc R U . . .
H93B H 0.589447 1.396783 1.280448 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6971(4) 0.2404(8) 2.0368(5) 0.063(4) Uani 1 1 d . . . . .
H51 H 0.679402 0.261859 2.008837 0.075 Uiso 1 1 calc R U . . .
C100 C 0.8826(3) 1.0084(8) 1.6008(4) 0.054(3) Uani 1 1 d . . . . .
H100 H 0.901148 0.974916 1.608487 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5333(3) 0.7274(8) 1.6563(6) 0.071(4) Uani 1 1 d . . . . .
H56A H 0.529422 0.691396 1.673444 0.085 Uiso 1 1 calc R U . . .
H56B H 0.555879 0.718721 1.666238 0.085 Uiso 1 1 calc R U . . .
C30 C 0.9159(3) 0.4947(7) 1.9311(4) 0.055(3) Uani 1 1 d . . . . .
H30 H 0.917839 0.544380 1.942831 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8640(3) 0.3961(7) 1.8175(4) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.863112 0.340731 1.811399 0.062 Uiso 1 1 calc R U . . .
H26B H 0.872003 0.422498 1.802083 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6697(4) 0.0345(7) 1.8650(5) 0.065(4) Uani 1 1 d . . . . .
H44A H 0.684551 -0.005123 1.867465 0.078 Uiso 1 1 calc R U . . .
H44B H 0.647701 0.011819 1.849680 0.078 Uiso 1 1 calc R U . . .
C65 C 0.4962(4) 1.1429(11) 1.6435(6) 0.078(5) Uani 1 1 d . . . . .
C78 C 0.5535(3) 1.3315(7) 1.5742(6) 0.074(5) Uani 1 1 d . . . . .
H78 H 0.563033 1.383902 1.579980 0.089 Uiso 1 1 calc R U . . .
C88 C 0.8956(3) 1.1039(8) 1.5593(4) 0.053(3) Uani 1 1 d . . . . .
H88A H 0.911961 1.065984 1.564646 0.064 Uiso 1 1 calc R U . . .
H88B H 0.906092 1.154871 1.567289 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5200(3) 0.6850(7) 1.5813(5) 0.062(4) Uani 1 1 d . . . . .
C62 C 0.4953(3) 0.6235(9) 1.5048(6) 0.088(6) Uani 1 1 d . . . . .
H62A H 0.518669 0.613844 1.518749 0.106 Uiso 1 1 calc R U . . .
H62B H 0.484115 0.573456 1.496413 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7396(3) 0.1460(8) 2.0806(5) 0.061(3) Uani 1 1 d . . . . .
H54 H 0.751760 0.102906 2.082863 0.074 Uiso 1 1 calc R U . . .
C73 C 0.5080(3) 0.8259(9) 1.6785(5) 0.066(4) Uani 1 1 d . . . . .
H73 H 0.507874 0.785960 1.697846 0.080 Uiso 1 1 calc R U . . .
C63 C 0.4999(3) 0.6950(8) 1.4495(6) 0.072(4) Uani 1 1 d . . . . .
C48 C 0.7267(4) 0.1085(8) 1.9866(5) 0.061(4) Uani 1 1 d . . . . .
H48 H 0.749575 0.114118 2.009145 0.073 Uiso 1 1 calc R U . . .
C77 C 0.5553(4) 1.3020(8) 1.6154(6) 0.078(5) Uani 1 1 d . . . . .
H77 H 0.562641 1.343215 1.638578 0.094 Uiso 1 1 calc R U . . .
C71 C 0.4627(3) 0.6648(8) 1.5362(6) 0.068(4) Uani 1 1 d . . . . .
H71 H 0.451723 0.613879 1.528541 0.082 Uiso 1 1 calc R U . . .
C75 C 0.5471(4) 1.1073(10) 1.7120(5) 0.075(4) Uani 1 1 d . . . . .
H75 H 0.552585 1.118748 1.742569 0.090 Uiso 1 1 calc R U . . .
C69 C 0.4361(4) 0.7791(11) 1.5303(7) 0.076(4) Uani 1 1 d . . . . .
C39 C 0.6432(3) 0.2249(8) 1.7999(5) 0.061(4) Uani 1 1 d . . . . .
H39 H 0.627150 0.263157 1.790318 0.073 Uiso 1 1 calc R U . . .
C67 C 0.4670(4) 0.9188(10) 1.6404(5) 0.068(4) Uani 1 1 d . . . . .
C64 C 0.5090(4) 1.2695(11) 1.6223(7) 0.094(6) Uani 1 1 d . . . . .
H64A H 0.484833 1.273061 1.601815 0.113 Uiso 1 1 calc R U . . .
H64B H 0.517426 1.311472 1.644806 0.113 Uiso 1 1 calc R U . . .
C18 C 0.7604(5) 1.1259(9) 1.4887(7) 0.085(5) Uani 1 1 d . . . . .
H18 H 0.766932 1.086448 1.510354 0.102 Uiso 1 1 calc R U . . .
C15 C 0.7201(4) 1.2115(9) 1.4309(5) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.698786 1.232665 1.411756 0.087 Uiso 1 1 calc R U . . .
C40 C 0.6439(4) 0.1592(9) 1.8227(5) 0.070(4) Uani 1 1 d . . . . .
H40 H 0.628019 0.152842 1.828028 0.084 Uiso 1 1 calc R U . . .
C60 C 0.5955(4) 1.2106(9) 1.6792(6) 0.090(6) Uani 1 1 d . . . . .
H60A H 0.601033 1.254106 1.699944 0.107 Uiso 1 1 calc R U . . .
H60B H 0.616347 1.187193 1.688546 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7831(6) 1.1562(11) 1.4825(9) 0.115(8) Uani 1 1 d . . . . .
H17 H 0.804510 1.134984 1.500116 0.138 Uiso 1 1 calc R U . . .
C74 C 0.5216(4) 0.9039(10) 1.7052(5) 0.072(4) Uani 1 1 d . . . . .
H74 H 0.527358 0.900550 1.736464 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4752(3) 0.6903(8) 1.5840(6) 0.078(5) Uani 1 1 d . . . . .
H72 H 0.472714 0.648998 1.600476 0.094 Uiso 1 1 calc R U . . .
C70 C 0.5851(3) 1.2868(10) 1.5429(7) 0.096(6) Uani 1 1 d . . . . .
H70A H 0.603230 1.250568 1.553522 0.115 Uiso 1 1 calc R U . . .
H70B H 0.594022 1.339166 1.548402 0.115 Uiso 1 1 calc R U . . .
C76 C 0.5524(4) 1.1794(10) 1.6910(5) 0.075(4) Uani 1 1 d . . . . .
H76 H 0.560151 1.224379 1.711808 0.090 Uiso 1 1 calc R U . . .
C16 C 0.7465(6) 1.2355(10) 1.4295(6) 0.089(6) Uani 1 1 d . . . . .
H16 H 0.740928 1.273884 1.407705 0.107 Uiso 1 1 calc R U . . .
C58 C 0.5761(4) 0.9732(10) 1.7353(5) 0.074(4) Uani 1 1 d . . . . .
H58A H 0.597242 0.953684 1.743672 0.088 Uiso 1 1 calc R U . . .
H58B H 0.577954 0.977756 1.763693 0.088 Uiso 1 1 calc R U . . .
C66 C 0.4943(4) 1.0389(11) 1.6880(7) 0.092(5) Uani 1 1 d . . . . .
H66A H 0.471392 1.056660 1.671150 0.110 Uiso 1 1 calc R U . . .
H66B H 0.504518 1.041988 1.720957 0.110 Uiso 1 1 calc R U . . .
C68 C 0.4506(4) 0.7893(10) 1.6092(7) 0.091(6) Uani 1 1 d . . . . .
H68A H 0.428832 0.813981 1.592704 0.110 Uiso 1 1 calc R U . . .
H68B H 0.451006 0.747100 1.627472 0.110 Uiso 1 1 calc R U . . .
N13 N 0.5789(3) 1.2391(7) 1.6342(5) 0.072(3) Uani 1 1 d . . . . .
N18 N 0.5117(3) 1.0888(8) 1.6778(4) 0.070(3) Uani 1 1 d . . . . .
N11 N 0.5704(3) 1.0503(8) 1.7150(4) 0.067(3) Uani 1 1 d . . . . .
N10 N 0.5511(3) 0.9185(7) 1.7062(4) 0.062(3) Uani 1 1 d . . . . .
N9 N 0.5311(3) 0.8057(8) 1.6687(4) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.6380(3) 0.9937(6) 1.5203(4) 0.039(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7192(6) . ?
U1 O7 2.260(7) . ?
U1 O12 2.456(7) . ?
U1 O8 2.344(7) . ?
U1 O10 2.395(7) . ?
U1 O16 2.493(7) . ?
U1 O1 1.779(7) . ?
U1 O2 1.773(7) . ?
U2 U3 3.6982(6) . ?
U2 O7 2.233(7) . ?
U2 O13 2.343(7) . ?
U2 O14 2.512(7) . ?
U2 O15 2.489(7) . ?
U2 O3 1.768(8) . ?
U2 O9 2.300(8) . ?
U2 O4 1.746(8) . ?
U2 C37 2.875(10) . ?
U3 O7 2.281(6) . ?
U3 O8 2.300(7) . ?
U3 O18 2.473(8) . ?
U3 O9 2.354(8) . ?
U3 O5 1.777(10) . ?
U3 O6 1.752(10) . ?
U3 O17 2.742(12) . ?
O21 C61 1.211(17) . ?
O12 C19 1.270(10) . ?
O10 C1 1.292(13) . ?
O13 C19 1.324(11) . ?
O14 C37 1.278(12) . ?
O16 H16A 0.8769 . ?
O16 H16B 0.8753 . ?
O15 C37 1.267(12) . ?
O18 C55 1.228(15) . ?
C19 C20 1.405(12) . ?
C23 C22 1.370(15) . ?
C23 C24 1.387(16) . ?
C23 C26 1.540(14) . ?
O26 C79 1.229(13) . ?
O29 C85 1.245(13) . ?
N28 C95 1.463(13) . ?
N28 C86 1.458(13) . ?
N28 C85 1.362(13) . ?
N35 C94 1.372(16) . ?
N35 C99 1.449(15) . ?
N35 C93 1.451(15) 7_678 ?
N31 C95 1.434(13) . ?
N31 C90 1.354(14) . ?
N31 C89 1.436(14) . ?
N37 C79 1.365(14) . ?
N37 C80 1.427(14) . ?
N37 C102 1.416(15) . ?
N3 C31 1.338(14) . ?
N3 C27 1.358(15) . ?
N3 C26 1.476(14) . ?
N29 C86 1.449(15) . ?
N29 C87 1.346(15) . ?
N29 C101 1.439(13) . ?
N5 C49 1.319(17) . ?
N5 C45 1.324(15) . ?
N5 C44 1.506(16) . ?
N38 C79 1.382(14) . ?
N38 C89 1.454(14) . ?
N38 C101 1.441(14) . ?
N1 C9 1.343(15) . ?
N1 C8 1.513(14) . ?
N1 C13 1.303(15) . ?
N24 C81 1.378(15) . ?
N24 C99 1.453(15) . ?
N24 C82 1.427(14) . ?
O30 C87 1.210(13) . ?
O28 C83 1.243(13) . ?
O19 C57 1.201(15) . ?
N25 C98 1.461(14) . ?
N25 C83 1.333(15) . ?
N25 C82 1.450(14) 7_678 ?
N6 C52 1.296(18) . ?
N6 C53 1.364(17) . ?
N20 C73 1.421(17) . ?
N20 C67 1.350(19) . ?
N20 C68 1.397(19) . ?
N19 C67 1.355(19) . ?
N19 C74 1.447(19) . ?
N19 C66 1.47(2) . ?
O31 C90 1.225(13) . ?
N33 C97 1.452(13) . ?
N33 C91 1.439(14) . ?
N33 C92 1.364(14) . ?
N21 C69 1.35(2) . ?
N21 C72 1.441(18) . ?
N21 C68 1.46(2) . ?
N8 C56 1.467(19) . ?
N8 C55 1.341(18) . ?
N8 C72 1.443(16) . ?
N22 C71 1.426(17) . ?
N22 C69 1.38(2) . ?
N22 C70 1.42(2) 5_678 ?
O11 C1 1.223(14) . ?
O27 C81 1.208(14) . ?
N34 C98 1.434(14) . ?
N34 C92 1.396(15) . ?
N34 C93 1.429(15) . ?
N15 C78 1.418(17) 5_678 ?
N15 C62 1.44(2) . ?
N15 C63 1.366(19) . ?
N16 C63 1.37(2) . ?
N16 C77 1.432(18) 5_678 ?
N16 C64 1.45(2) 5_678 ?
O33 C94 1.214(15) . ?
N7 C55 1.351(17) . ?
N7 C62 1.47(2) . ?
N7 C71 1.445(16) . ?
N26 C97 1.440(13) . ?
N26 C83 1.390(14) . ?
N26 C84 1.462(14) . ?
O23 C67 1.263(17) . ?
N23 C81 1.368(16) . ?
N23 C80 1.437(14) . ?
N23 C100 1.438(16) . ?
O32 C92 1.225(14) . ?
N36 C94 1.396(15) . ?
N36 C100 1.449(16) . ?
N36 C88 1.437(14) . ?
N27 C96 1.453(13) . ?
N27 C85 1.357(14) . ?
N27 C84 1.433(14) . ?
C97 H97 0.9800 . ?
C97 C98 1.516(15) . ?
N32 C90 1.376(14) . ?
N32 C96 1.475(13) . ?
N32 C91 1.438(14) . ?
N14 C61 1.388(19) . ?
N14 C78 1.450(17) . ?
N14 C70 1.42(2) . ?
N2 C17 1.31(3) . ?
N2 C16 1.27(2) . ?
N12 C59 1.360(19) . ?
N12 C60 1.42(2) . ?
N12 C76 1.447(19) . ?
N17 C65 1.38(2) . ?
N17 C64 1.48(2) . ?
N17 C76 1.476(19) . ?
O25 C63 1.221(15) . ?
O20 C59 1.237(16) . ?
O22 C69 1.232(19) . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8499 . ?
C95 H95 0.9800 . ?
C95 C96 1.500(15) . ?
C37 C38 1.520(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.407(16) . ?
C28 C27 1.362(17) . ?
C98 H98 0.9800 . ?
C32 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C29 1.493(13) . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 N4 1.3900 . ?
N4 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.390(14) . ?
O24 C65 1.236(18) . ?
N30 C87 1.374(15) . ?
N30 C102 1.464(14) . ?
N30 C88 1.439(15) . ?
C29 C30 1.366(15) . ?
C50 C47 1.461(17) . ?
C50 C51 1.420(17) . ?
C50 C54 1.358(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(15) . ?
C25 C20 1.366(14) . ?
C2 C7 1.343(15) . ?
C2 C1 1.491(14) . ?
C2 C3 1.390(15) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C96 H96 0.9800 . ?
C49 H49 0.9300 . ?
C49 C48 1.346(19) . ?
C7 H7 0.9300 . ?
C7 C6 1.406(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.419(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.381(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(18) . ?
C24 H24 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.381(15) . ?
C42 C41 1.383(16) . ?
C101 H101 0.9800 . ?
C101 C102 1.567(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.390(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(15) . ?
C4 C5 1.378(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.514(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.345(16) . ?
C11 C12 1.386(17) . ?
C11 C10 1.376(18) . ?
C11 C14 1.489(17) . ?
C52 H52 0.9300 . ?
C52 C51 1.347(19) . ?
C38 C43 1.365(15) . ?
C38 C39 1.371(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(16) . ?
C102 H102 0.9800 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C43 H43 0.9300 . ?
C99 H99 0.9800 . ?
C99 C100 1.552(16) . ?
C10 H10 0.9300 . ?
C47 C48 1.402(16) . ?
C3 H3 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.366(18) . ?
C41 C44 1.505(16) . ?
C41 C40 1.380(18) . ?
C13 H13 0.9300 . ?
C57 N10 1.378(18) . ?
C57 N9 1.373(17) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C59 N11 1.325(18) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C61 N13 1.41(2) . ?
C27 H27 0.9300 . ?
C14 C18 1.35(2) . ?
C14 C15 1.397(19) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C51 H51 0.9300 . ?
C100 H100 0.9800 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.440(19) . ?
C30 H30 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C65 N18 1.35(2) . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C54 H54 0.9300 . ?
C73 H73 0.9800 . ?
C73 C74 1.55(2) . ?
C73 N9 1.438(16) . ?
C48 H48 0.9300 . ?
C77 H77 0.9800 . ?
C77 N13 1.434(18) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C75 N18 1.462(18) . ?
C75 N11 1.474(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C40 H40 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 N13 1.39(2) . ?
C17 H17 0.9300 . ?
C74 H74 0.9800 . ?
C74 N10 1.475(17) . ?
C72 H72 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C76 H76 0.9800 . ?
C16 H16 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N11 1.454(19) . ?
C58 N10 1.405(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N18 1.42(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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 35.20(16) . . ?
O7 U1 O12 79.9(2) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O10 142.1(2) . . ?
O7 U1 O16 146.8(3) . . ?
O12 U1 U3 113.30(18) . . ?
O12 U1 O16 67.0(3) . . ?
O8 U1 U3 36.38(18) . . ?
O8 U1 O12 149.7(3) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O16 142.1(3) . . ?
O10 U1 U3 108.11(18) . . ?
O10 U1 O12 138.0(3) . . ?
O10 U1 O16 71.0(3) . . ?
O16 U1 U3 166.5(2) . . ?
O1 U1 U3 102.6(3) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O12 90.1(3) . . ?
O1 U1 O8 96.2(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O16 90.8(3) . . ?
O2 U1 U3 81.5(3) . . ?
O2 U1 O7 90.9(3) . . ?
O2 U1 O12 88.0(3) . . ?
O2 U1 O8 87.3(3) . . ?
O2 U1 O10 91.3(3) . . ?
O2 U1 O16 85.1(4) . . ?
O2 U1 O1 175.9(4) . . ?
O7 U2 U3 35.42(17) . . ?
O7 U2 O13 85.5(3) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O15 143.5(2) . . ?
O7 U2 O9 73.3(3) . . ?
O7 U2 C37 169.1(3) . . ?
O13 U2 U3 120.80(19) . . ?
O13 U2 O14 78.0(3) . . ?
O13 U2 O15 129.6(3) . . ?
O13 U2 C37 104.1(3) . . ?
O14 U2 U3 161.20(16) . . ?
O14 U2 C37 26.4(3) . . ?
O15 U2 U3 109.15(17) . . ?
O15 U2 O14 52.4(2) . . ?
O15 U2 C37 26.1(3) . . ?
O3 U2 U3 91.5(2) . . ?
O3 U2 O7 94.7(3) . . ?
O3 U2 O13 90.2(3) . . ?
O3 U2 O14 87.0(3) . . ?
O3 U2 O15 94.9(3) . . ?
O3 U2 O9 88.8(4) . . ?
O3 U2 C37 90.6(3) . . ?
O9 U2 U3 37.9(2) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O14 123.3(3) . . ?
O9 U2 O15 71.7(3) . . ?
O9 U2 C37 97.3(3) . . ?
O4 U2 U3 93.7(3) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O13 87.0(3) . . ?
O4 U2 O14 88.1(3) . . ?
O4 U2 O15 83.5(3) . . ?
O4 U2 O3 174.8(4) . . ?
O4 U2 O9 95.3(4) . . ?
O4 U2 C37 85.8(3) . . ?
C37 U2 U3 135.1(2) . . ?
U2 U3 U1 69.094(11) . . ?
O7 U3 U1 34.82(16) . . ?
O7 U3 U2 34.58(17) . . ?
O7 U3 O8 70.7(2) . . ?
O7 U3 O18 144.3(2) . . ?
O7 U3 O9 71.4(3) . . ?
O7 U3 O17 142.7(3) . . ?
O8 U3 U1 37.20(16) . . ?
O8 U3 U2 105.19(16) . . ?
O8 U3 O18 74.1(2) . . ?
O8 U3 O9 142.1(2) . . ?
O8 U3 O17 145.9(3) . . ?
O18 U3 U1 109.52(18) . . ?
O18 U3 U2 175.9(2) . . ?
O18 U3 O17 73.0(3) . . ?
O9 U3 U1 105.61(19) . . ?
O9 U3 U2 36.87(19) . . ?
O9 U3 O18 143.7(3) . . ?
O9 U3 O17 71.6(3) . . ?
O5 U3 U1 99.5(3) . . ?
O5 U3 U2 92.5(3) . . ?
O5 U3 O7 93.8(4) . . ?
O5 U3 O8 89.4(4) . . ?
O5 U3 O18 91.6(4) . . ?
O5 U3 O9 91.5(4) . . ?
O5 U3 O17 82.8(4) . . ?
O6 U3 U1 84.6(3) . . ?
O6 U3 U2 91.0(3) . . ?
O6 U3 O7 90.7(3) . . ?
O6 U3 O8 92.6(4) . . ?
O6 U3 O18 85.0(4) . . ?
O6 U3 O9 89.5(4) . . ?
O6 U3 O5 175.4(4) . . ?
O6 U3 O17 93.3(4) . . ?
O17 U3 U1 176.5(2) . . ?
O17 U3 U2 108.3(2) . . ?
U1 O7 U3 110.0(3) . . ?
U2 O7 U1 138.8(3) . . ?
U2 O7 U3 110.0(3) . . ?
C19 O12 U1 142.1(6) . . ?
U3 O8 U1 106.4(3) . . ?
C1 O10 U1 130.4(7) . . ?
C19 O13 U2 133.9(6) . . ?
C37 O14 U2 92.8(6) . . ?
U1 O16 H16A 110.6 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.3 . . ?
C37 O15 U2 94.2(6) . . ?
C55 O18 U3 126.9(7) . . ?
U2 O9 U3 105.2(3) . . ?
O12 C19 O13 116.4(8) . . ?
O12 C19 C20 124.7(8) . . ?
O13 C19 C20 118.9(8) . . ?
C22 C23 C24 119.4(9) . . ?
C22 C23 C26 119.8(10) . . ?
C24 C23 C26 120.5(10) . . ?
C86 N28 C95 124.9(9) . . ?
C85 N28 C95 110.2(9) . . ?
C85 N28 C86 122.1(9) . . ?
C94 N35 C99 113.9(10) . . ?
C94 N35 C93 121.1(11) . 7_678 ?
C99 N35 C93 122.6(10) . 7_678 ?
C95 N31 C89 125.7(9) . . ?
C90 N31 C95 111.2(9) . . ?
C90 N31 C89 121.7(9) . . ?
C79 N37 C80 121.5(10) . . ?
C79 N37 C102 113.0(9) . . ?
C102 N37 C80 124.5(10) . . ?
C31 N3 C27 120.1(10) . . ?
C31 N3 C26 120.7(10) . . ?
C27 N3 C26 119.1(9) . . ?
C87 N29 C86 123.4(10) . . ?
C87 N29 C101 114.0(9) . . ?
C101 N29 C86 121.7(9) . . ?
C49 N5 C45 119.6(11) . . ?
C49 N5 C44 122.0(11) . . ?
C45 N5 C44 118.0(12) . . ?
C79 N38 C89 121.8(9) . . ?
C79 N38 C101 112.6(9) . . ?
C101 N38 C89 122.1(9) . . ?
C9 N1 C8 116.7(10) . . ?
C13 N1 C9 119.8(10) . . ?
C13 N1 C8 123.5(10) . . ?
C81 N24 C99 112.7(9) . . ?
C81 N24 C82 123.6(10) . . ?
C82 N24 C99 122.4(10) . . ?
C83 N25 C98 112.1(9) . . ?
C83 N25 C82 121.1(10) . 7_678 ?
C82 N25 C98 120.6(10) 7_678 . ?
C52 N6 C53 115.8(12) . . ?
C67 N20 C73 111.5(14) . . ?
C67 N20 C68 121.8(13) . . ?
C68 N20 C73 125.4(14) . . ?
C67 N19 C74 110.8(14) . . ?
C67 N19 C66 124.4(13) . . ?
C74 N19 C66 123.7(14) . . ?
C91 N33 C97 121.7(9) . . ?
C92 N33 C97 112.1(9) . . ?
C92 N33 C91 122.4(9) . . ?
C69 N21 C72 112.1(16) . . ?
C69 N21 C68 123.6(14) . . ?
C72 N21 C68 123.9(16) . . ?
C55 N8 C56 122.9(10) . . ?
C55 N8 C72 111.2(13) . . ?
C72 N8 C56 123.2(13) . . ?
C71 N22 C70 124.1(14) . 5_678 ?
C69 N22 C71 110.5(14) . . ?
C69 N22 C70 121.1(13) . 5_678 ?
C92 N34 C98 111.6(9) . . ?
C92 N34 C93 123.5(10) . . ?
C93 N34 C98 123.7(10) . . ?
C78 N15 C62 122.7(13) 5_678 . ?
C63 N15 C78 112.4(14) . 5_678 ?
C63 N15 C62 122.3(13) . . ?
C63 N16 C77 111.3(13) . 5_678 ?
C63 N16 C64 118.1(12) . 5_678 ?
C77 N16 C64 122.9(14) 5_678 5_678 ?
C55 N7 C62 123.0(12) . . ?
C55 N7 C71 112.1(13) . . ?
C71 N7 C62 124.4(12) . . ?
C97 N26 C84 121.8(9) . . ?
C83 N26 C97 109.9(9) . . ?
C83 N26 C84 121.9(9) . . ?
C81 N23 C80 121.2(11) . . ?
C81 N23 C100 112.3(10) . . ?
C80 N23 C100 125.1(11) . . ?
C94 N36 C100 111.5(10) . . ?
C94 N36 C88 121.6(10) . . ?
C88 N36 C100 124.1(11) . . ?
C85 N27 C96 111.6(9) . . ?
C85 N27 C84 123.4(9) . . ?
C84 N27 C96 123.6(9) . . ?
N33 C97 H97 111.4 . . ?
N33 C97 C98 103.9(8) . . ?
N26 C97 N33 113.0(8) . . ?
N26 C97 H97 111.4 . . ?
N26 C97 C98 105.3(8) . . ?
C98 C97 H97 111.4 . . ?
C90 N32 C96 110.3(9) . . ?
C90 N32 C91 121.5(9) . . ?
C91 N32 C96 124.1(9) . . ?
O26 C79 N37 126.4(11) . . ?
O26 C79 N38 125.8(10) . . ?
N37 C79 N38 107.8(9) . . ?
C61 N14 C78 111.1(14) . . ?
C61 N14 C70 118.7(12) . . ?
C70 N14 C78 125.2(14) . . ?
C16 N2 C17 113.1(15) . . ?
C59 N12 C60 126.0(13) . . ?
C59 N12 C76 110.1(14) . . ?
C60 N12 C76 120.5(13) . . ?
C65 N17 C64 122.4(14) . . ?
C65 N17 C76 109.8(14) . . ?
C76 N17 C64 123.0(14) . . ?
U3 O17 H17A 109.1 . . ?
U3 O17 H17B 108.3 . . ?
H17A O17 H17B 104.5 . . ?
N28 C95 H95 110.8 . . ?
N28 C95 C96 104.8(8) . . ?
N31 C95 N28 113.5(8) . . ?
N31 C95 H95 110.8 . . ?
N31 C95 C96 105.8(9) . . ?
C96 C95 H95 110.8 . . ?
O14 C37 U2 60.8(5) . . ?
O14 C37 C38 121.7(9) . . ?
O15 C37 U2 59.7(5) . . ?
O15 C37 O14 120.5(9) . . ?
O15 C37 C38 117.8(9) . . ?
C38 C37 U2 174.7(8) . . ?
N31 C90 N32 109.4(9) . . ?
O31 C90 N31 125.0(11) . . ?
O31 C90 N32 125.6(11) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(11) . . ?
N25 C98 C97 102.8(9) . . ?
N25 C98 H98 112.0 . . ?
N34 C98 N25 113.0(9) . . ?
N34 C98 C97 104.6(9) . . ?
N34 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
C36 C32 C33 120.0 . . ?
C36 C32 C29 119.6(7) . . ?
C33 C32 C29 120.2(7) . . ?
C32 C36 H36 120.0 . . ?
C32 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
N4 C35 C36 120.0 . . ?
N4 C35 H35 120.0 . . ?
C35 N4 C34 120.0 . . ?
N4 C34 H34 120.0 . . ?
C33 C34 N4 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.0(10) . . ?
C21 C22 H22 119.5 . . ?
O27 C81 N24 125.1(12) . . ?
O27 C81 N23 126.7(12) . . ?
N23 C81 N24 108.1(10) . . ?
C87 N30 C102 113.9(9) . . ?
C87 N30 C88 120.9(10) . . ?
C88 N30 C102 122.6(11) . . ?
C28 C29 C32 120.0(10) . . ?
C30 C29 C28 116.8(11) . . ?
C30 C29 C32 123.1(10) . . ?
C51 C50 C47 120.9(11) . . ?
C54 C50 C47 122.0(11) . . ?
C54 C50 C51 116.9(12) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(10) . . ?
C7 C2 C1 121.4(10) . . ?
C7 C2 C3 118.1(10) . . ?
C3 C2 C1 120.6(10) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.8(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
N27 C96 N32 113.7(8) . . ?
N27 C96 C95 103.8(8) . . ?
N27 C96 H96 111.9 . . ?
N32 C96 C95 103.1(8) . . ?
N32 C96 H96 111.9 . . ?
C95 C96 H96 111.9 . . ?
N5 C49 H49 118.3 . . ?
N5 C49 C48 123.4(11) . . ?
C48 C49 H49 118.3 . . ?
C2 C7 H7 118.4 . . ?
C2 C7 C6 123.2(10) . . ?
C6 C7 H7 118.4 . . ?
N29 C87 N30 107.2(10) . . ?
O30 C87 N29 127.0(12) . . ?
O30 C87 N30 125.5(12) . . ?
C7 C6 H6 121.4 . . ?
C7 C6 C5 117.1(11) . . ?
C5 C6 H6 121.4 . . ?
N5 C45 H45 120.0 . . ?
N5 C45 C46 120.0(13) . . ?
C46 C45 H45 120.0 . . ?
N31 C89 N38 113.3(9) . . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
N38 C89 H89A 108.9 . . ?
N38 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.0(12) . . ?
C47 C46 H46 119.0 . . ?
N1 C9 H9 119.3 . . ?
N1 C9 C10 121.3(12) . . ?
C10 C9 H9 119.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(11) . . ?
C25 C24 H24 120.0 . . ?
C43 C42 H42 120.1 . . ?
C43 C42 C41 119.8(11) . . ?
C41 C42 H42 120.1 . . ?
N29 C101 H101 111.4 . . ?
N29 C101 C102 103.8(8) . . ?
N38 C101 N29 115.9(9) . . ?
N38 C101 H101 111.4 . . ?
N38 C101 C102 102.2(9) . . ?
C102 C101 H101 111.4 . . ?
O10 C1 C2 115.1(10) . . ?
O11 C1 O10 123.3(10) . . ?
O11 C1 C2 121.7(11) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(10) . . ?
C20 C21 H21 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(11) . . ?
C5 C4 H4 120.0 . . ?
O29 C85 N28 125.4(10) . . ?
O29 C85 N27 125.1(10) . . ?
N27 C85 N28 109.4(9) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
N1 C8 C5 113.9(8) . . ?
H8A C8 H8B 107.7 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
N37 C80 N23 115.1(10) . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
O28 C83 N25 127.3(11) . . ?
O28 C83 N26 123.4(11) . . ?
N25 C83 N26 109.3(10) . . ?
N3 C31 H31 119.8 . . ?
N3 C31 C30 120.5(11) . . ?
C30 C31 H31 119.8 . . ?
C25 C20 C19 119.0(8) . . ?
C25 C20 C21 120.3(9) . . ?
C21 C20 C19 120.4(9) . . ?
C12 C11 C14 120.3(12) . . ?
C10 C11 C12 117.2(11) . . ?
C10 C11 C14 122.4(12) . . ?
N35 C94 N36 107.3(11) . . ?
O33 C94 N35 126.8(12) . . ?
O33 C94 N36 125.8(12) . . ?
N6 C52 H52 116.5 . . ?
N6 C52 C51 127.0(14) . . ?
C51 C52 H52 116.5 . . ?
C43 C38 C37 119.7(10) . . ?
C43 C38 C39 120.8(11) . . ?
C39 C38 C37 119.4(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(12) . . ?
C13 C12 H12 119.9 . . ?
N37 C102 N30 114.7(9) . . ?
N37 C102 C101 104.1(9) . . ?
N37 C102 H102 112.1 . . ?
N30 C102 C101 100.9(9) . . ?
N30 C102 H102 112.1 . . ?
C101 C102 H102 112.1 . . ?
N33 C91 N32 114.3(9) . . ?
N33 C91 H91A 108.7 . . ?
N33 C91 H91B 108.7 . . ?
N32 C91 H91A 108.7 . . ?
N32 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 C42 120.1(11) . . ?
C38 C43 H43 120.0 . . ?
N35 C99 N24 114.2(10) . . ?
N35 C99 H99 112.4 . . ?
N35 C99 C100 102.3(9) . . ?
N24 C99 H99 112.4 . . ?
N24 C99 C100 102.3(9) . . ?
C100 C99 H99 112.4 . . ?
C9 C10 C11 119.5(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N33 C92 N34 107.6(10) . . ?
O32 C92 N33 126.4(11) . . ?
O32 C92 N34 126.0(11) . . ?
C46 C47 C50 120.8(11) . . ?
C46 C47 C48 115.6(12) . . ?
C48 C47 C50 123.6(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(12) . . ?
C4 C3 H3 119.1 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.8(13) . . ?
C54 C53 H53 119.1 . . ?
C42 C41 C44 121.1(11) . . ?
C40 C41 C42 119.5(11) . . ?
C40 C41 C44 119.4(12) . . ?
N1 C13 C12 121.8(12) . . ?
N1 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
O19 C57 N10 127.1(14) . . ?
O19 C57 N9 125.0(14) . . ?
N9 C57 N10 107.9(12) . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 113.0(8) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
O20 C59 N12 120.9(14) . . ?
O20 C59 N11 127.4(16) . . ?
N11 C59 N12 111.7(14) . . ?
N24 C82 N25 112.8(9) . 7_678 ?
N24 C82 H82A 109.0 . . ?
N24 C82 H82B 109.0 . . ?
N25 C82 H82A 109.0 7_678 . ?
N25 C82 H82B 109.0 7_678 . ?
H82A C82 H82B 107.8 . . ?
O21 C61 N14 126.3(17) . . ?
O21 C61 N13 126.0(16) . . ?
N14 C61 N13 107.7(13) . . ?
N3 C27 C28 120.2(10) . . ?
N3 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C18 C14 C11 121.9(14) . . ?
C18 C14 C15 117.7(14) . . ?
C15 C14 C11 120.4(14) . . ?
N35 C93 H93A 108.9 7_678 . ?
N35 C93 H93B 108.9 7_678 . ?
N34 C93 N35 113.6(10) . 7_678 ?
N34 C93 H93A 108.9 . . ?
N34 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.2(13) . . ?
C52 C51 H51 121.4 . . ?
N23 C100 N36 114.0(10) . . ?
N23 C100 C99 104.4(10) . . ?
N23 C100 H100 111.1 . . ?
N36 C100 C99 104.7(10) . . ?
N36 C100 H100 111.1 . . ?
C99 C100 H100 111.1 . . ?
N8 C56 H56A 108.5 . . ?
N8 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
N9 C56 N8 115.1(11) . . ?
N9 C56 H56A 108.5 . . ?
N9 C56 H56B 108.5 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(11) . . ?
C31 C30 H30 119.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
N3 C26 C23 112.7(9) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 N5 107.7(10) . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O24 C65 N17 121.9(18) . . ?
O24 C65 N18 127.2(16) . . ?
N18 C65 N17 110.9(14) . . ?
N15 C78 N14 114.4(13) 5_678 . ?
N15 C78 H78 111.3 5_678 . ?
N15 C78 C77 103.9(13) 5_678 . ?
N14 C78 H78 111.3 . . ?
N14 C78 C77 104.2(12) . . ?
C77 C78 H78 111.3 . . ?
N36 C88 N30 113.1(10) . . ?
N36 C88 H88A 109.0 . . ?
N36 C88 H88B 109.0 . . ?
N30 C88 H88A 109.0 . . ?
N30 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
O18 C55 N8 126.1(14) . . ?
O18 C55 N7 125.3(15) . . ?
N8 C55 N7 108.6(12) . . ?
N15 C62 N7 114.9(12) . . ?
N15 C62 H62A 108.5 . . ?
N15 C62 H62B 108.5 . . ?
N7 C62 H62A 108.5 . . ?
N7 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C50 C54 C53 121.1(13) . . ?
C50 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
N20 C73 H73 110.6 . . ?
N20 C73 C74 104.1(12) . . ?
N20 C73 N9 116.4(12) . . ?
C74 C73 H73 110.6 . . ?
N9 C73 H73 110.6 . . ?
N9 C73 C74 104.0(12) . . ?
N16 C63 N15 107.4(12) . . ?
O25 C63 N15 125.2(17) . . ?
O25 C63 N16 127.1(16) . . ?
C49 C48 C47 119.3(13) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N16 C77 C78 103.6(12) 5_678 . ?
N16 C77 H77 111.0 5_678 . ?
N16 C77 N13 114.6(12) 5_678 . ?
C78 C77 H77 111.0 . . ?
N13 C77 C78 105.1(14) . . ?
N13 C77 H77 111.0 . . ?
N22 C71 N7 115.0(12) . . ?
N22 C71 H71 111.1 . . ?
N22 C71 C72 105.3(12) . . ?
N7 C71 H71 111.1 . . ?
N7 C71 C72 102.8(11) . . ?
C72 C71 H71 111.1 . . ?
C76 C75 H75 111.8 . . ?
N18 C75 H75 111.8 . . ?
N18 C75 C76 103.8(13) . . ?
N18 C75 N11 115.1(13) . . ?
N11 C75 H75 111.8 . . ?
N11 C75 C76 101.9(12) . . ?
N21 C69 N22 108.0(15) . . ?
O22 C69 N21 125.3(17) . . ?
O22 C69 N22 126.6(18) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(12) . . ?
C40 C39 H39 120.3 . . ?
N20 C67 N19 110.1(13) . . ?
O23 C67 N20 126.7(16) . . ?
O23 C67 N19 123.1(15) . . ?
N16 C64 N17 112.0(12) 5_678 . ?
N16 C64 H64A 109.2 5_678 . ?
N16 C64 H64B 109.2 5_678 . ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C14 C18 H18 119.9 . . ?
C14 C18 C17 120.3(19) . . ?
C17 C18 H18 119.9 . . ?
C14 C15 H15 122.9 . . ?
C14 C15 C16 114.2(16) . . ?
C16 C15 H15 122.9 . . ?
C41 C40 C39 120.4(12) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
N12 C60 H60A 108.6 . . ?
N12 C60 H60B 108.6 . . ?
H60A C60 H60B 107.5 . . ?
N13 C60 N12 114.8(13) . . ?
N13 C60 H60A 108.6 . . ?
N13 C60 H60B 108.6 . . ?
N2 C17 C18 125(2) . . ?
N2 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
N19 C74 C73 102.9(12) . . ?
N19 C74 H74 112.3 . . ?
N19 C74 N10 113.4(11) . . ?
C73 C74 H74 112.3 . . ?
N10 C74 C73 102.9(12) . . ?
N10 C74 H74 112.3 . . ?
N21 C72 N8 114.7(12) . . ?
N21 C72 C71 103.1(13) . . ?
N21 C72 H72 111.4 . . ?
N8 C72 C71 104.3(13) . . ?
N8 C72 H72 111.4 . . ?
C71 C72 H72 111.4 . . ?
N22 C70 H70A 109.0 5_678 . ?
N22 C70 H70B 109.0 5_678 . ?
N14 C70 N22 112.9(11) . 5_678 ?
N14 C70 H70A 109.0 . . ?
N14 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
N12 C76 N17 114.6(13) . . ?
N12 C76 C75 104.6(13) . . ?
N12 C76 H76 111.2 . . ?
N17 C76 C75 103.7(12) . . ?
N17 C76 H76 111.2 . . ?
C75 C76 H76 111.2 . . ?
N2 C16 C15 129.9(17) . . ?
N2 C16 H16 115.1 . . ?
C15 C16 H16 115.1 . . ?
H58A C58 H58B 107.6 . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
N10 C58 N11 114.6(11) . . ?
N19 C66 H66A 109.1 . . ?
N19 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
N18 C66 N19 112.6(12) . . ?
N18 C66 H66A 109.1 . . ?
N18 C66 H66B 109.1 . . ?
N20 C68 N21 115.1(13) . . ?
N20 C68 H68A 108.5 . . ?
N20 C68 H68B 108.5 . . ?
N21 C68 H68A 108.5 . . ?
N21 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C61 N13 C77 111.1(14) . . ?
C60 N13 C61 122.7(14) . . ?
C60 N13 C77 124.2(15) . . ?
C65 N18 C75 111.1(14) . . ?
C65 N18 C66 123.0(14) . . ?
C66 N18 C75 122.4(14) . . ?
C59 N11 C75 111.6(14) . . ?
C59 N11 C58 124.7(13) . . ?
C58 N11 C75 123.4(13) . . ?
C57 N10 C74 111.8(12) . . ?
C57 N10 C58 121.0(12) . . ?
C58 N10 C74 124.2(13) . . ?
C57 N9 C56 121.8(11) . . ?
C57 N9 C73 113.0(13) . . ?
C56 N9 C73 121.5(11) . . ?
C6 C5 C8 120.6(11) . . ?
C4 C5 C6 119.7(10) . . ?
C4 C5 C8 119.6(10) . . ?

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 -34.2(14) . . . . ?
U1 O12 C19 C20 147.5(8) . . . . ?
U1 O10 C1 O11 -0.1(18) . . . . ?
U1 O10 C1 C2 180.0(7) . . . . ?
U2 O13 C19 O12 -32.3(12) . . . . ?
U2 O13 C19 C20 146.1(7) . . . . ?
U2 O14 C37 O15 -2.0(10) . . . . ?
U2 O14 C37 C38 174.5(9) . . . . ?
U2 O15 C37 O14 2.0(10) . . . . ?
U2 O15 C37 C38 -174.7(8) . . . . ?
U3 O18 C55 N8 87.2(15) . . . . ?
U3 O18 C55 N7 -92.2(15) . . . . ?
O21 C61 N13 C77 178.8(13) . . . . ?
O21 C61 N13 C60 14(2) . . . . ?
O12 C19 C20 C25 -28.8(15) . . . . ?
O12 C19 C20 C21 157.1(10) . . . . ?
O13 C19 C20 C25 152.9(9) . . . . ?
O13 C19 C20 C21 -21.1(14) . . . . ?
O14 C37 C38 C43 -5.3(16) . . . . ?
O14 C37 C38 C39 177.0(11) . . . . ?
O15 C37 C38 C43 171.3(11) . . . . ?
O15 C37 C38 C39 -6.4(16) . . . . ?
C23 C22 C21 C20 -0.6(16) . . . . ?
N28 C95 C96 N27 1.1(10) . . . . ?
N28 C95 C96 N32 -117.8(8) . . . . ?
N35 C99 C100 N23 -121.4(10) . . . . ?
N35 C99 C100 N36 -1.2(12) . . . . ?
N31 C95 C96 N27 121.3(9) . . . . ?
N31 C95 C96 N32 2.5(10) . . . . ?
N3 C31 C30 C29 2(2) . . . . ?
N29 C101 C102 N37 122.8(9) . . . . ?
N29 C101 C102 N30 3.7(11) . . . . ?
N5 C49 C48 C47 -2(2) . . . . ?
N5 C45 C46 C47 1(2) . . . . ?
N38 C101 C102 N37 1.9(10) . . . . ?
N38 C101 C102 N30 -117.2(9) . . . . ?
N1 C9 C10 C11 -1(2) . . . . ?
N1 C8 C5 C6 80.6(14) . . . . ?
N1 C8 C5 C4 -103.2(13) . . . . ?
N24 C99 C100 N23 -2.8(12) . . . . ?
N24 C99 C100 N36 117.3(10) . . . . ?
O19 C57 N10 C74 -171.7(13) . . . . ?
O19 C57 N10 C58 -10(2) . . . . ?
O19 C57 N9 C56 14(2) . . . . ?
O19 C57 N9 C73 172.4(13) . . . . ?
N6 C52 C51 C50 -5(2) . . . . ?
N6 C53 C54 C50 0(2) . . . . ?
N20 C73 C74 N19 -3.2(13) . . . . ?
N20 C73 C74 N10 -121.2(11) . . . . ?
N20 C73 N9 C57 116.8(15) . . . . ?
N20 C73 N9 C56 -84.4(17) . . . . ?
N19 C74 N10 C57 -115.2(14) . . . . ?
N19 C74 N10 C58 84.3(17) . . . . ?
N19 C66 N18 C65 110.6(17) . . . . ?
N19 C66 N18 C75 -92.5(18) . . . . ?
N33 C97 C98 N25 116.0(9) . . . . ?
N33 C97 C98 N34 -2.2(11) . . . . ?
N8 C56 N9 C57 -116.3(14) . . . . ?
N8 C56 N9 C73 86.8(16) . . . . ?
N22 C71 C72 N21 7.9(13) . . . . ?
N22 C71 C72 N8 -112.2(11) . . . . ?
N15 C78 C77 N16 7.5(14) 5_678 . . 5_678 ?
N15 C78 C77 N13 128.1(11) 5_678 . . . ?
N16 C77 N13 C61 108.9(16) 5_678 . . . ?
N16 C77 N13 C60 -87.0(18) 5_678 . . . ?
N7 C71 C72 N21 128.7(11) . . . . ?
N7 C71 C72 N8 8.6(14) . . . . ?
N26 C97 C98 N25 -3.0(10) . . . . ?
N26 C97 C98 N34 -121.2(9) . . . . ?
C97 N33 C91 N32 77.1(13) . . . . ?
C97 N33 C92 N34 -4.8(13) . . . . ?
C97 N33 C92 O32 175.1(12) . . . . ?
C97 N26 C83 O28 -175.5(10) . . . . ?
C97 N26 C83 N25 6.1(12) . . . . ?
C97 N26 C84 N27 -87.0(12) . . . . ?
C79 N37 C80 N23 -111.8(12) . . . . ?
C79 N37 C102 N30 110.2(11) . . . . ?
C79 N37 C102 C101 0.9(12) . . . . ?
C79 N38 C89 N31 119.0(11) . . . . ?
C79 N38 C101 N29 -116.3(10) . . . . ?
C79 N38 C101 C102 -4.2(11) . . . . ?
N14 C61 N13 C77 -1.7(15) . . . . ?
N14 C61 N13 C60 -166.1(12) . . . . ?
N14 C78 C77 N16 -112.6(12) . . . 5_678 ?
N14 C78 C77 N13 8.0(14) . . . . ?
N12 C59 N11 C75 -3.6(16) . . . . ?
N12 C59 N11 C58 -177.8(12) . . . . ?
N12 C60 N13 C61 -113.6(15) . . . . ?
N12 C60 N13 C77 84.1(18) . . . . ?
N17 C65 N18 C75 8.3(17) . . . . ?
N17 C65 N18 C66 167.6(14) . . . . ?
O20 C59 N11 C75 174.8(13) . . . . ?
O20 C59 N11 C58 1(2) . . . . ?
C95 N28 C86 N29 -84.5(13) . . . . ?
C95 N28 C85 O29 -171.6(10) . . . . ?
C95 N28 C85 N27 4.8(12) . . . . ?
C95 N31 C90 O31 176.0(11) . . . . ?
C95 N31 C90 N32 -1.3(12) . . . . ?
C95 N31 C89 N38 84.0(13) . . . . ?
C37 C38 C43 C42 -179.8(11) . . . . ?
C37 C38 C39 C40 178.3(12) . . . . ?
C90 N31 C95 N28 113.5(10) . . . . ?
C90 N31 C95 C96 -0.9(12) . . . . ?
C90 N31 C89 N38 -110.6(11) . . . . ?
C90 N32 C96 N27 -115.1(10) . . . . ?
C90 N32 C96 C95 -3.4(11) . . . . ?
C90 N32 C91 N33 120.6(11) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
C98 N25 C83 O28 173.3(11) . . . . ?
C98 N25 C83 N26 -8.3(12) . . . . ?
C98 N34 C92 N33 3.3(13) . . . . ?
C98 N34 C92 O32 -176.7(12) . . . . ?
C98 N34 C93 N35 -81.1(15) . . . 7_678 ?
C32 C36 C35 N4 0.0 . . . . ?
C32 C29 C30 C31 172.0(12) . . . . ?
C36 C32 C33 C34 0.0 . . . . ?
C36 C32 C29 C28 -160.9(10) . . . . ?
C36 C32 C29 C30 22.0(15) . . . . ?
C36 C35 N4 C34 0.0 . . . . ?
C35 N4 C34 C33 0.0 . . . . ?
N4 C34 C33 C32 0.0 . . . . ?
C33 C32 C36 C35 0.0 . . . . ?
C33 C32 C29 C28 24.0(14) . . . . ?
C33 C32 C29 C30 -153.1(10) . . . . ?
C22 C23 C24 C25 2.9(18) . . . . ?
C22 C23 C26 N3 -81.3(13) . . . . ?
C22 C21 C20 C19 174.4(9) . . . . ?
C22 C21 C20 C25 0.4(16) . . . . ?
C81 N24 C99 N35 113.2(11) . . . . ?
C81 N24 C99 C100 3.5(13) . . . . ?
C81 N24 C82 N25 -111.2(12) . . . 7_678 ?
C81 N23 C80 N37 112.5(13) . . . . ?
C81 N23 C100 N36 -112.2(11) . . . . ?
C81 N23 C100 C99 1.5(14) . . . . ?
O24 C65 N18 C75 -174.5(15) . . . . ?
O24 C65 N18 C66 -15(3) . . . . ?
C29 C28 C27 N3 2(2) . . . . ?
C29 C32 C36 C35 -175.1(9) . . . . ?
C29 C32 C33 C34 175.1(9) . . . . ?
C50 C47 C48 C49 -178.1(12) . . . . ?
C2 C7 C6 C5 -2.8(17) . . . . ?
C86 N28 C95 N31 80.1(13) . . . . ?
C86 N28 C95 C96 -164.9(10) . . . . ?
C86 N28 C85 O29 -9.7(17) . . . . ?
C86 N28 C85 N27 166.7(9) . . . . ?
C86 N29 C87 O30 6.2(17) . . . . ?
C86 N29 C87 N30 -168.0(9) . . . . ?
C86 N29 C101 N38 -82.6(12) . . . . ?
C86 N29 C101 C102 166.2(9) . . . . ?
C96 N27 C85 O29 172.3(10) . . . . ?
C96 N27 C85 N28 -4.1(12) . . . . ?
C96 N27 C84 N26 77.3(13) . . . . ?
C96 N32 C90 N31 3.0(12) . . . . ?
C96 N32 C90 O31 -174.3(11) . . . . ?
C96 N32 C91 N33 -84.5(13) . . . . ?
C49 N5 C45 C46 1.0(19) . . . . ?
C49 N5 C44 C41 -80.4(15) . . . . ?
C7 C2 C1 O10 2.1(16) . . . . ?
C7 C2 C1 O11 -177.8(12) . . . . ?
C7 C2 C3 C4 -0.4(18) . . . . ?
C7 C6 C5 C4 3.0(16) . . . . ?
C7 C6 C5 C8 179.2(10) . . . . ?
C87 N29 C86 N28 -109.6(11) . . . . ?
C87 N29 C101 N38 108.1(10) . . . . ?
C87 N29 C101 C102 -3.1(12) . . . . ?
C87 N30 C102 N37 -114.7(11) . . . . ?
C87 N30 C102 C101 -3.5(12) . . . . ?
C87 N30 C88 N36 115.1(12) . . . . ?
C45 N5 C49 C48 -0.3(19) . . . . ?
C45 N5 C44 C41 92.6(14) . . . . ?
C45 C46 C47 C50 178.7(12) . . . . ?
C45 C46 C47 C48 -2.6(19) . . . . ?
C89 N31 C95 N28 -79.8(13) . . . . ?
C89 N31 C95 C96 165.8(9) . . . . ?
C89 N31 C90 O31 8.7(18) . . . . ?
C89 N31 C90 N32 -168.6(9) . . . . ?
C89 N38 C79 O26 -15.1(17) . . . . ?
C89 N38 C79 N37 164.1(9) . . . . ?
C89 N38 C101 N29 84.6(12) . . . . ?
C89 N38 C101 C102 -163.2(9) . . . . ?
C46 C47 C48 C49 3.2(18) . . . . ?
C9 N1 C8 C5 130.9(12) . . . . ?
C9 N1 C13 C12 3.8(19) . . . . ?
C24 C23 C22 C21 -1.0(16) . . . . ?
C24 C23 C26 N3 104.6(13) . . . . ?
C24 C25 C20 C19 -172.6(10) . . . . ?
C24 C25 C20 C21 1.4(17) . . . . ?
C42 C41 C44 N5 106.0(14) . . . . ?
C42 C41 C40 C39 -2(2) . . . . ?
C101 N29 C86 N28 82.1(12) . . . . ?
C101 N29 C87 O30 175.3(11) . . . . ?
C101 N29 C87 N30 1.1(12) . . . . ?
C101 N38 C79 O26 -174.2(10) . . . . ?
C101 N38 C79 N37 5.0(12) . . . . ?
C101 N38 C89 N31 -83.8(13) . . . . ?
C1 C2 C7 C6 -176.6(11) . . . . ?
C1 C2 C3 C4 177.7(11) . . . . ?
C85 N28 C95 N31 -118.6(10) . . . . ?
C85 N28 C95 C96 -3.6(11) . . . . ?
C85 N28 C86 N29 116.2(11) . . . . ?
C85 N27 C96 N32 113.1(10) . . . . ?
C85 N27 C96 C95 1.8(11) . . . . ?
C85 N27 C84 N26 -117.3(11) . . . . ?
C8 N1 C9 C10 176.2(13) . . . . ?
C8 N1 C13 C12 -175.4(11) . . . . ?
C80 N37 C79 O26 6.7(17) . . . . ?
C80 N37 C79 N38 -172.4(9) . . . . ?
C80 N37 C102 N30 -81.3(13) . . . . ?
C80 N37 C102 C101 169.4(9) . . . . ?
C80 N23 C81 N24 168.2(10) . . . . ?
C80 N23 C81 O27 -9(2) . . . . ?
C80 N23 C100 N36 80.8(15) . . . . ?
C80 N23 C100 C99 -165.5(11) . . . . ?
C83 N25 C98 N34 119.1(11) . . . . ?
C83 N25 C98 C97 7.0(12) . . . . ?
C83 N26 C97 N33 -114.3(9) . . . . ?
C83 N26 C97 C98 -1.6(11) . . . . ?
C83 N26 C84 N27 124.0(11) . . . . ?
C31 N3 C27 C28 -5.7(19) . . . . ?
C31 N3 C26 C23 -54.0(15) . . . . ?
C20 C25 C24 C23 -3.1(18) . . . . ?
C11 C12 C13 N1 -0.8(19) . . . . ?
C11 C14 C18 C17 -175.8(14) . . . . ?
C11 C14 C15 C16 175.6(12) . . . . ?
C94 N35 C99 N24 -111.6(12) . . . . ?
C94 N35 C99 C100 -1.9(14) . . . . ?
C94 N36 C100 N23 117.5(12) . . . . ?
C94 N36 C100 C99 3.9(14) . . . . ?
C94 N36 C88 N30 -116.7(13) . . . . ?
C52 N6 C53 C54 -3(2) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C12 C11 C14 C18 18.0(19) . . . . ?
C12 C11 C14 C15 -158.9(12) . . . . ?
C102 N37 C79 O26 175.6(11) . . . . ?
C102 N37 C79 N38 -3.5(12) . . . . ?
C102 N37 C80 N23 80.6(15) . . . . ?
C102 N30 C87 N29 1.8(12) . . . . ?
C102 N30 C87 O30 -172.5(11) . . . . ?
C102 N30 C88 N36 -84.3(14) . . . . ?
C91 N33 C97 N26 -83.6(12) . . . . ?
C91 N33 C97 C98 162.8(9) . . . . ?
C91 N33 C92 N34 -163.1(10) . . . . ?
C91 N33 C92 O32 16.9(18) . . . . ?
C91 N32 C90 N31 161.1(10) . . . . ?
C91 N32 C90 O31 -16.2(17) . . . . ?
C91 N32 C96 N27 87.6(12) . . . . ?
C91 N32 C96 C95 -160.7(9) . . . . ?
C43 C42 C41 C44 -177.6(12) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C43 C38 C39 C40 1(2) . . . . ?
C99 N35 C94 O33 -177.6(13) . . . . ?
C99 N35 C94 N36 4.4(15) . . . . ?
C99 N24 C81 O27 174.0(12) . . . . ?
C99 N24 C81 N23 -2.7(13) . . . . ?
C99 N24 C82 N25 82.6(14) . . . 7_678 ?
C10 C11 C12 C13 -2.9(19) . . . . ?
C10 C11 C14 C18 -166.0(14) . . . . ?
C10 C11 C14 C15 17.1(19) . . . . ?
C92 N33 C97 N26 118.0(10) . . . . ?
C92 N33 C97 C98 4.4(12) . . . . ?
C92 N33 C91 N32 -126.7(11) . . . . ?
C92 N34 C98 N25 -111.5(11) . . . . ?
C92 N34 C98 C97 -0.5(12) . . . . ?
C92 N34 C93 N35 112.4(13) . . . 7_678 ?
C47 C50 C51 C52 176.9(12) . . . . ?
C47 C50 C54 C53 -174.5(13) . . . . ?
C3 C2 C7 C6 1.5(18) . . . . ?
C3 C2 C1 O10 -176.0(11) . . . . ?
C3 C2 C1 O11 4.1(19) . . . . ?
C3 C4 C5 C6 -2.0(17) . . . . ?
C3 C4 C5 C8 -178.3(11) . . . . ?
C53 N6 C52 C51 6(2) . . . . ?
C41 C42 C43 C38 2(2) . . . . ?
C13 N1 C9 C10 -3(2) . . . . ?
C13 N1 C8 C5 -49.8(16) . . . . ?
C84 N26 C97 N33 93.4(11) . . . . ?
C84 N26 C97 C98 -153.8(9) . . . . ?
C84 N26 C83 O28 -23.2(16) . . . . ?
C84 N26 C83 N25 158.3(10) . . . . ?
C84 N27 C96 N32 -80.0(12) . . . . ?
C84 N27 C96 C95 168.7(9) . . . . ?
C84 N27 C85 O29 5.3(17) . . . . ?
C84 N27 C85 N28 -171.1(10) . . . . ?
C59 N12 C60 N13 121.6(16) . . . . ?
C59 N12 C76 N17 -114.8(15) . . . . ?
C59 N12 C76 C75 -1.9(15) . . . . ?
C82 N24 C81 O27 6.6(19) . . . . ?
C82 N24 C81 N23 -170.2(10) . . . . ?
C82 N24 C99 N35 -79.2(13) . . . . ?
C82 N24 C99 C100 171.1(10) . . . . ?
C82 N25 C98 N34 -88.1(12) 7_678 . . . ?
C82 N25 C98 C97 159.8(9) 7_678 . . . ?
C82 N25 C83 O28 20.6(18) 7_678 . . . ?
C82 N25 C83 N26 -161.0(10) 7_678 . . . ?
C61 N14 C78 N15 -122.3(14) . . . 5_678 ?
C61 N14 C78 C77 -9.5(14) . . . . ?
C61 N14 C70 N22 128.3(13) . . . 5_678 ?
C27 N3 C31 C30 4.0(18) . . . . ?
C27 N3 C26 C23 129.4(11) . . . . ?
C27 C28 C29 C32 -173.9(12) . . . . ?
C27 C28 C29 C30 3.4(19) . . . . ?
C14 C11 C12 C13 173.3(11) . . . . ?
C14 C11 C10 C9 -172.5(13) . . . . ?
C14 C18 C17 N2 1(3) . . . . ?
C14 C15 C16 N2 -1(3) . . . . ?
C93 N35 C94 O33 -14(2) 7_678 . . . ?
C93 N35 C94 N36 167.5(11) 7_678 . . . ?
C93 N35 C99 N24 85.5(13) 7_678 . . . ?
C93 N35 C99 C100 -164.7(10) 7_678 . . . ?
C93 N34 C98 N25 80.6(14) . . . . ?
C93 N34 C98 C97 -168.4(10) . . . . ?
C93 N34 C92 N33 171.2(10) . . . . ?
C93 N34 C92 O32 -9(2) . . . . ?
C51 C50 C47 C46 -43.9(18) . . . . ?
C51 C50 C47 C48 137.6(13) . . . . ?
C51 C50 C54 C53 1(2) . . . . ?
C100 N23 C81 N24 0.6(14) . . . . ?
C100 N23 C81 O27 -176.1(12) . . . . ?
C100 N23 C80 N37 -81.6(16) . . . . ?
C100 N36 C94 N35 -5.2(14) . . . . ?
C100 N36 C94 O33 176.7(13) . . . . ?
C100 N36 C88 N30 83.8(16) . . . . ?
C56 N8 C55 O18 -10(2) . . . . ?
C56 N8 C55 N7 169.7(11) . . . . ?
C56 N8 C72 N21 75.9(19) . . . . ?
C56 N8 C72 C71 -172.1(12) . . . . ?
C26 C23 C22 C21 -175.2(10) . . . . ?
C26 C23 C24 C25 176.9(11) . . . . ?
C26 N3 C31 C30 -172.5(12) . . . . ?
C26 N3 C27 C28 170.8(12) . . . . ?
C44 N5 C49 C48 172.6(12) . . . . ?
C44 N5 C45 C46 -172.2(11) . . . . ?
C44 C41 C40 C39 176.2(14) . . . . ?
C65 N17 C64 N16 -127.3(16) . . . 5_678 ?
C65 N17 C76 N12 117.7(15) . . . . ?
C65 N17 C76 C75 4.3(16) . . . . ?
C78 N15 C62 N7 -82.2(17) 5_678 . . . ?
C78 N15 C63 N16 6.1(16) 5_678 . . . ?
C78 N15 C63 O25 -179.3(14) 5_678 . . . ?
C78 N14 C61 O21 -173.2(12) . . . . ?
C78 N14 C61 N13 7.3(14) . . . . ?
C78 N14 C70 N22 -78.9(19) . . . 5_678 ?
C78 C77 N13 C61 -4.1(15) . . . . ?
C78 C77 N13 C60 160.0(13) . . . . ?
C88 N36 C94 N35 -167.0(11) . . . . ?
C88 N36 C94 O33 15(2) . . . . ?
C88 N36 C100 N23 -81.2(15) . . . . ?
C88 N36 C100 C99 165.2(11) . . . . ?
C88 N30 C87 N29 163.9(10) . . . . ?
C88 N30 C87 O30 -10.4(17) . . . . ?
C88 N30 C102 N37 83.5(13) . . . . ?
C88 N30 C102 C101 -165.2(10) . . . . ?
C55 N8 C56 N9 121.2(13) . . . . ?
C55 N8 C72 N21 -122.5(16) . . . . ?
C55 N8 C72 C71 -10.6(15) . . . . ?
C55 N7 C62 N15 -113.3(14) . . . . ?
C55 N7 C71 N22 109.4(15) . . . . ?
C55 N7 C71 C72 -4.4(14) . . . . ?
C62 N15 C63 N16 168.2(13) . . . . ?
C62 N15 C63 O25 -17(2) . . . . ?
C62 N7 C55 O18 5(2) . . . . ?
C62 N7 C55 N8 -174.3(12) . . . . ?
C62 N7 C71 N22 -78.4(17) . . . . ?
C62 N7 C71 C72 167.8(12) . . . . ?
C54 C50 C47 C46 131.0(14) . . . . ?
C54 C50 C47 C48 -47.6(19) . . . . ?
C54 C50 C51 C52 1.7(19) . . . . ?
C73 N20 C67 N19 6.5(16) . . . . ?
C73 N20 C67 O23 -175.4(13) . . . . ?
C73 N20 C68 N21 -77(2) . . . . ?
C73 C74 N10 C57 -4.8(14) . . . . ?
C73 C74 N10 C58 -165.3(12) . . . . ?
C63 N15 C62 N7 117.6(15) . . . . ?
C77 N16 C63 N15 -11.5(16) 5_678 . . . ?
C77 N16 C63 O25 174.1(15) 5_678 . . . ?
C71 N22 C69 N21 -3.0(15) . . . . ?
C71 N22 C69 O22 -179.3(13) . . . . ?
C71 N7 C55 O18 177.5(11) . . . . ?
C71 N7 C55 N8 -2.0(15) . . . . ?
C71 N7 C62 N15 75.3(18) . . . . ?
C69 N21 C72 N8 102.3(17) . . . . ?
C69 N21 C72 C71 -10.4(15) . . . . ?
C69 N21 C68 N20 -101.7(18) . . . . ?
C69 N22 C71 N7 -115.8(14) . . . . ?
C69 N22 C71 C72 -3.4(14) . . . . ?
C39 C38 C43 C42 -2(2) . . . . ?
C67 N20 C73 C74 -1.8(14) . . . . ?
C67 N20 C73 N9 -115.6(14) . . . . ?
C67 N20 C68 N21 117.0(16) . . . . ?
C67 N19 C74 C73 7.2(14) . . . . ?
C67 N19 C74 N10 117.6(14) . . . . ?
C67 N19 C66 N18 -110.5(16) . . . . ?
C64 N16 C63 N15 -161.9(13) 5_678 . . . ?
C64 N16 C63 O25 24(2) 5_678 . . . ?
C64 N17 C65 O24 19(2) . . . . ?
C64 N17 C65 N18 -164.1(14) . . . . ?
C64 N17 C76 N12 -86.4(18) . . . . ?
C64 N17 C76 C75 160.3(14) . . . . ?
C18 C14 C15 C16 -1.4(19) . . . . ?
C15 C14 C18 C17 1(2) . . . . ?
C40 C41 C44 N5 -71.8(17) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C59 N11 162.3(14) . . . . ?
C60 N12 C76 N17 85.1(17) . . . . ?
C60 N12 C76 C75 -162.1(13) . . . . ?
C17 N2 C16 C15 3(3) . . . . ?
C74 N19 C67 N20 -8.8(16) . . . . ?
C74 N19 C67 O23 173.1(12) . . . . ?
C74 N19 C66 N18 83.0(19) . . . . ?
C74 C73 N9 C57 2.9(15) . . . . ?
C74 C73 N9 C56 161.7(13) . . . . ?
C72 N21 C69 N22 8.6(16) . . . . ?
C72 N21 C69 O22 -174.9(13) . . . . ?
C72 N21 C68 N20 85.5(19) . . . . ?
C72 N8 C56 N9 -79.4(16) . . . . ?
C72 N8 C55 O18 -171.4(12) . . . . ?
C72 N8 C55 N7 8.1(15) . . . . ?
C70 N22 C71 N7 87.1(16) 5_678 . . . ?
C70 N22 C71 C72 -160.5(13) 5_678 . . . ?
C70 N22 C69 N21 154.9(13) 5_678 . . . ?
C70 N22 C69 O22 -21(2) 5_678 . . . ?
C70 N14 C61 O21 -17(2) . . . . ?
C70 N14 C61 N13 163.7(13) . . . . ?
C70 N14 C78 N15 83.1(17) . . . 5_678 ?
C70 N14 C78 C77 -164.1(14) . . . . ?
C76 N12 C59 O20 -175.0(12) . . . . ?
C76 N12 C59 N11 3.5(16) . . . . ?
C76 N12 C60 N13 -81.5(19) . . . . ?
C76 N17 C65 O24 174.7(14) . . . . ?
C76 N17 C65 N18 -7.9(17) . . . . ?
C76 N17 C64 N16 79.7(19) . . . 5_678 ?
C76 C75 N18 C65 -5.2(15) . . . . ?
C76 C75 N18 C66 -164.6(13) . . . . ?
C76 C75 N11 C59 2.2(15) . . . . ?
C76 C75 N11 C58 176.5(12) . . . . ?
C16 N2 C17 C18 -3(3) . . . . ?
C66 N19 C67 N20 -176.8(13) . . . . ?
C66 N19 C67 O23 5(2) . . . . ?
C66 N19 C74 C73 175.3(12) . . . . ?
C66 N19 C74 N10 -74.3(17) . . . . ?
C68 N20 C73 C74 -168.8(14) . . . . ?
C68 N20 C73 N9 77.5(18) . . . . ?
C68 N20 C67 N19 174.0(14) . . . . ?
C68 N20 C67 O23 -8(2) . . . . ?
C68 N21 C69 N22 -165.0(12) . . . . ?
C68 N21 C69 O22 11(2) . . . . ?
C68 N21 C72 N8 -84.1(18) . . . . ?
C68 N21 C72 C71 163.2(12) . . . . ?
N18 C75 C76 N12 -120.0(12) . . . . ?
N18 C75 C76 N17 0.5(14) . . . . ?
N18 C75 N11 C59 113.8(15) . . . . ?
N18 C75 N11 C58 -71.9(18) . . . . ?
N11 C75 C76 N12 -0.1(14) . . . . ?
N11 C75 C76 N17 120.3(12) . . . . ?
N11 C75 N18 C65 -115.7(15) . . . . ?
N11 C75 N18 C66 85.0(18) . . . . ?
N11 C58 N10 C57 110.0(15) . . . . ?
N11 C58 N10 C74 -91.2(16) . . . . ?
N10 C57 N9 C56 -164.8(12) . . . . ?
N10 C57 N9 C73 -6.1(15) . . . . ?
N10 C58 N11 C59 -108.0(16) . . . . ?
N10 C58 N11 C75 78.4(17) . . . . ?
N9 C57 N10 C74 6.8(15) . . . . ?
N9 C57 N10 C58 168.0(12) . . . . ?
N9 C73 C74 N19 119.2(11) . . . . ?
N9 C73 C74 N10 1.1(13) . . . . ?
C5 C4 C3 C2 0.7(19) . . . . ?

_smtbx_masks_special_details     ?
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 -0.714 0.250 994.6 130.6 ?
2 0.000 -0.873 0.750 994.6 131.0 ?
3 0.187 0.335 0.185 51.0 22.0 ?
4 0.187 0.665 0.685 51.0 25.4 ?
5 0.181 0.133 0.911 7.2 0.0 ?
6 0.181 0.867 0.411 7.2 0.0 ?
7 0.500 0.575 0.750 994.6 131.0 ?
8 0.500 -0.161 0.250 994.6 130.6 ?
9 0.313 0.165 0.815 51.0 24.0 ?
10 0.313 0.835 0.315 51.0 20.6 ?
11 0.319 0.367 0.089 7.2 0.2 ?
12 0.319 0.633 0.589 7.2 0.2 ?
13 0.687 0.165 0.685 51.0 25.4 ?
14 0.687 0.835 0.185 51.0 22.0 ?
15 0.681 0.367 0.411 7.2 0.0 ?
16 0.681 0.633 0.911 7.2 0.0 ?
17 0.813 0.335 0.315 51.0 20.6 ?
18 0.813 0.665 0.815 51.0 24.0 ?
19 0.819 0.133 0.589 7.2 0.2 ?
20 0.819 0.867 0.089 7.2 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT342_U3bcbpy3CB8_320K_B2 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02047 Ang.
RESPONSE: The crystal selected for measurement has been measured before within
the range of 170-310 K. Measurement at 320 K has been performed using the 
same crystal in order to investigate temperature response. During measurement
a slight decay of intensities of reference frames could be already recognized, 
which causes the low bond precision on C-C bonds. This measurement has been 
chosen finally, as it directly refers to the measurement performed before from 
170-310 K.
;

_vrf_PLAT420_U3bcbpy3CB8_320K_B2 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_320K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_320K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 1.77Ang From O7 -2.69 eA-3 
RESPONSE: The residual electron density 1.77 angstrom from O7 is low and is 
not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_320K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.72 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_320K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 0.69Ang From O17 . 1.87 eA-3
Check Calcd Resid. Dens. 0.91Ang From O17 . 1.56 eA-3
RESPONSE: The residual electron density from O17 is low and is 
not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_310K_B2
_database_code_depnum_ccdc_archive 'CCDC 2218707'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.073(3)
_cell_length_b                   17.1624(12)
_cell_length_c                   35.989(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.860(2)
_cell_angle_gamma                90
_cell_volume                     24745(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.7680.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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            127614
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_temperature      310.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17982
_reflns_number_total             28064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.502
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         28064
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+456.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_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:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Ternary CH refined with riding coordinates:
 C97(H97), C95(H95), C99(H99), C98(H98), C101(H101), C96(H96), C73(H73),
 C71(H71), C78(H78), C77(H77), C100(H100), C102(H102), C74(H74), C75(H75),
 C72(H72), C76(H76)
3.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C82(H82A,H82B), C44(H44A,H44B), C8(H8A,H8B), C91(H91A,H91B),
 C84(H84A,H84B), C70(H70A,H70B), C88(H88A,H88B), C66(H66A,H66B), C62(H62A,H62B),
  C64(H64A,H64B), C56(H56A,H56B), C60(H60A,H60B), C26(H26A,H26B), C58(H58A,
 H58B), C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C68(H68A,H68B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C25(H25), C7(H7), C52(H52), C27(H27), C42(H42), C46(H46), C43(H43),
 C49(H49), C53(H53), C54(H54), C31(H31), C4(H4), C21(H21), C28(H28), C9(H9),
 C13(H13), C45(H45), C51(H51), C3(H3), C30(H30), C24(H24), C12(H12), C48(H48),
 C22(H22), C33(H33), C10(H10), C36(H36), C34(H34), C40(H40), C39(H39), C15(H15),
  C35(H35), C17(H17), C18(H18), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.33008(2) 0.63800(2) 0.65658(2) 0.02956(9) Uani 1 1 d . . . . .
U2 U -0.34330(2) 0.43308(2) 0.70801(2) 0.03070(10) Uani 1 1 d . . . . .
U3 U -0.40918(2) 0.58043(2) 0.63725(2) 0.04725(13) Uani 1 1 d . . . . .
O7 O -0.35633(16) 0.5423(4) 0.6666(3) 0.0399(17) Uani 1 1 d . . . . .
O8 O -0.38738(16) 0.6640(4) 0.6120(3) 0.0421(17) Uani 1 1 d . . . . .
O10 O -0.34096(17) 0.7525(4) 0.6112(2) 0.0401(17) Uani 1 1 d . . . . .
O12 O -0.28191(17) 0.5617(4) 0.7171(3) 0.0406(17) Uani 1 1 d . . . . .
O3 O -0.36059(19) 0.3704(4) 0.6594(3) 0.0486(19) Uani 1 1 d . . . . .
O14 O -0.31309(18) 0.3155(4) 0.7580(3) 0.0427(17) Uani 1 1 d . . . . .
O1 O -0.33147(19) 0.5835(4) 0.6134(2) 0.0422(17) Uani 1 1 d . . . . .
O15 O -0.35951(18) 0.3506(4) 0.7481(3) 0.0451(18) Uani 1 1 d . . . . .
O16 O -0.27609(18) 0.6967(5) 0.6829(3) 0.059(2) Uani 1 1 d . . . . .
H16A H -0.270046 0.679806 0.665943 0.088 Uiso 1 1 d R U . . .
H16B H -0.260036 0.680315 0.710803 0.088 Uiso 1 1 d R U . . .
O13 O -0.29325(18) 0.4370(4) 0.7164(3) 0.0425(17) Uani 1 1 d . . . . .
N35 N -0.1141(2) 1.1013(5) 0.6509(3) 0.045(2) Uani 1 1 d . . . . .
O6 O -0.39437(19) 0.6368(5) 0.6871(3) 0.057(2) Uani 1 1 d . . . . .
O2 O -0.32582(19) 0.6946(4) 0.7009(2) 0.0405(17) Uani 1 1 d . . . . .
O9 O -0.39655(19) 0.4664(5) 0.6815(3) 0.062(2) Uani 1 1 d . . . . .
O4 O -0.3236(2) 0.4886(4) 0.7584(3) 0.0485(19) Uani 1 1 d . . . . .
O5 O -0.4276(2) 0.5246(5) 0.5858(3) 0.070(3) Uani 1 1 d . . . . .
O29 O -0.19996(18) 1.3514(4) 0.3963(3) 0.0481(19) Uani 1 1 d . . . . .
N26 N -0.2950(2) 1.3816(5) 0.3257(3) 0.0388(19) Uani 1 1 d . . . . .
N38 N -0.2000(2) 1.0379(5) 0.4162(3) 0.0378(19) Uani 1 1 d . . . . .
O18 O -0.45134(18) 0.6849(5) 0.5940(3) 0.060(2) Uani 1 1 d . . . . .
O11 O -0.3847(2) 0.7187(5) 0.5413(3) 0.074(3) Uani 1 1 d . . . . .
N28 N -0.2079(2) 1.2218(5) 0.3740(3) 0.0358(18) Uani 1 1 d . . . . .
N3 N -0.1127(2) 0.4091(5) 0.8678(3) 0.040(2) Uani 1 1 d . . . . .
N32 N -0.2882(2) 1.1905(5) 0.3150(3) 0.0368(19) Uani 1 1 d . . . . .
N24 N -0.1513(2) 0.9914(5) 0.6256(3) 0.045(2) Uani 1 1 d . . . . .
C19 C -0.27110(19) 0.4929(5) 0.7284(3) 0.0194(16) Uani 1 1 d . U . . .
C6 C -0.3372(3) 0.9722(7) 0.5670(4) 0.049(3) Uani 1 1 d . . . . .
H6 H -0.320747 1.007189 0.588006 0.059 Uiso 1 1 calc R U . . .
N29 N -0.1623(2) 1.1478(5) 0.4399(3) 0.0375(19) Uani 1 1 d . . . . .
N33 N -0.3331(2) 1.2732(5) 0.2995(3) 0.039(2) Uani 1 1 d . . . . .
N5 N -0.3177(3) 0.0633(5) 0.9122(4) 0.051(2) Uani 1 1 d . . . . .
N1 N -0.3383(2) 1.0886(5) 0.4927(3) 0.040(2) Uani 1 1 d . . . . .
N34 N -0.3674(2) 1.3438(5) 0.3061(3) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.0249(3) 0.4900(9) 1.0969(4) 0.078(4) Uani 1 1 d . . . . .
O28 O -0.2710(2) 1.4800(5) 0.3804(3) 0.057(2) Uani 1 1 d . . . . .
O26 O -0.2235(2) 0.9548(5) 0.4397(3) 0.054(2) Uani 1 1 d . . . . .
O23 O -0.5606(2) 0.9519(6) 0.6125(4) 0.074(3) Uani 1 1 d . . . . .
O30 O -0.1323(2) 1.2344(5) 0.5003(3) 0.060(2) Uani 1 1 d . . . . .
O21 O -0.3904(2) 1.1757(6) 0.6137(4) 0.083(3) Uani 1 1 d . . . . .
O31 O -0.2916(2) 1.0725(4) 0.3425(3) 0.055(2) Uani 1 1 d . . . . .
N27 N -0.2506(2) 1.3018(5) 0.3363(3) 0.0375(19) Uani 1 1 d . . . . .
N8 N -0.4899(2) 0.7095(6) 0.6076(4) 0.060(3) Uani 1 1 d . . . . .
N25 N -0.3272(2) 1.4488(5) 0.3370(3) 0.043(2) Uani 1 1 d . . . . .
N22 N -0.5599(3) 0.7246(7) 0.5071(5) 0.069(3) Uani 1 1 d . . . . .
O32 O -0.3681(2) 1.2087(5) 0.3115(3) 0.063(2) Uani 1 1 d . . . . .
N37 N -0.1678(2) 0.9889(5) 0.4868(3) 0.044(2) Uani 1 1 d . . . . .
O27 O -0.1961(2) 0.9316(5) 0.5596(3) 0.062(2) Uani 1 1 d . . . . .
N14 N -0.4275(2) 1.2757(6) 0.5685(4) 0.063(3) Uani 1 1 d . . . . .
O17 O -0.4639(3) 0.5387(7) 0.6301(4) 0.093(3) Uani 1 1 d . U . . .
H17A H -0.475985 0.578541 0.623559 0.140 Uiso 1 1 d R U . . .
H17B H -0.458185 0.523961 0.656449 0.140 Uiso 1 1 d R U . . .
N6 N -0.2705(3) 0.2433(7) 1.1179(4) 0.060(3) Uani 1 1 d . . . . .
O25 O -0.5302(2) 1.3000(7) 0.5242(4) 0.095(4) Uani 1 1 d . . . . .
O19 O -0.4189(2) 0.8491(5) 0.6876(3) 0.063(2) Uani 1 1 d . . . . .
N36 N -0.1140(3) 1.0864(6) 0.5897(3) 0.050(2) Uani 1 1 d . . . . .
N30 N -0.1324(2) 1.1033(6) 0.5111(3) 0.049(2) Uani 1 1 d . . . . .
N7 N -0.5071(2) 0.6595(6) 0.5404(4) 0.060(3) Uani 1 1 d . . . . .
N23 N -0.1500(2) 0.9736(6) 0.5656(3) 0.047(2) Uani 1 1 d . . . . .
C37 C -0.3350(3) 0.3043(6) 0.7648(3) 0.036(2) Uani 1 1 d . . . . .
C97 C -0.3281(2) 1.3522(5) 0.2911(3) 0.034(2) Uani 1 1 d . . . . .
H97 H -0.334337 1.358201 0.259759 0.040 Uiso 1 1 calc R U . . .
C95 C -0.2347(3) 1.1750(6) 0.3356(4) 0.037(2) Uani 1 1 d . . . . .
H95 H -0.228942 1.157837 0.315148 0.045 Uiso 1 1 calc R U . . .
C99 C -0.1184(3) 1.0185(6) 0.6432(4) 0.042(2) Uani 1 1 d . . . . .
H99 H -0.100756 0.988763 0.670332 0.050 Uiso 1 1 calc R U . . .
C1 C -0.3628(3) 0.7657(6) 0.5682(4) 0.045(3) Uani 1 1 d . . . . .
O20 O -0.3899(2) 1.0503(6) 0.7015(3) 0.069(3) Uani 1 1 d . . . . .
O33 O -0.1041(2) 1.2094(5) 0.6219(3) 0.066(2) Uani 1 1 d . . . . .
N31 N -0.2448(2) 1.1103(5) 0.3498(3) 0.038(2) Uani 1 1 d . . . . .
N15 N -0.4815(3) 1.3317(6) 0.5351(5) 0.073(4) Uani 1 1 d . . . . .
C25 C -0.2160(3) 0.5165(7) 0.7508(4) 0.044(3) Uani 1 1 d . . . . .
H25 H -0.223445 0.564048 0.735379 0.053 Uiso 1 1 calc R U . . .
C20 C -0.2373(2) 0.4713(5) 0.7537(3) 0.029(2) Uani 1 1 d . . . . .
C2 C -0.3618(3) 0.8454(6) 0.5518(4) 0.039(2) Uani 1 1 d . . . . .
C7 C -0.3383(3) 0.8967(6) 0.5807(4) 0.040(2) Uani 1 1 d . . . . .
H7 H -0.321885 0.881718 0.611241 0.048 Uiso 1 1 calc R U . . .
C98 C -0.3506(3) 1.3996(7) 0.2972(4) 0.042(2) Uani 1 1 d . . . . .
H98 H -0.366495 1.430739 0.269476 0.051 Uiso 1 1 calc R U . . .
C90 C -0.2763(3) 1.1200(6) 0.3370(4) 0.039(2) Uani 1 1 d . . . . .
O24 O -0.5342(2) 1.1472(6) 0.6100(4) 0.079(3) Uani 1 1 d . . . . .
C50 C -0.2859(3) 0.1737(7) 1.0379(4) 0.049(3) Uani 1 1 d . . . . .
C29 C -0.0624(3) 0.4367(7) 0.9597(4) 0.044(3) Uani 1 1 d . . . . .
C52 C -0.2936(4) 0.2708(8) 1.0768(5) 0.060(3) Uani 1 1 d . . . . .
H52 H -0.304227 0.316289 1.075595 0.072 Uiso 1 1 calc R U . . .
O22 O -0.5817(2) 0.8376(6) 0.5153(4) 0.085(3) Uani 1 1 d . . . . .
C80 C -0.1580(3) 0.9368(6) 0.5237(4) 0.049(3) Uani 1 1 d . . . . .
H80A H -0.138721 0.907541 0.531515 0.059 Uiso 1 1 calc R U . . .
H80B H -0.176009 0.899849 0.512799 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0930(3) 0.3493(6) 0.8953(4) 0.050(3) Uani 1 1 d . . . . .
H27 H -0.096494 0.299575 0.882789 0.060 Uiso 1 1 calc R U . . .
C38 C -0.3335(3) 0.2322(6) 0.7909(4) 0.040(2) Uani 1 1 d . . . . .
C42 C -0.3084(3) 0.1120(6) 0.8290(5) 0.054(3) Uani 1 1 d . . . . .
H42 H -0.291902 0.074496 0.839238 0.065 Uiso 1 1 calc R U . . .
C46 C -0.3299(3) 0.1202(7) 0.9595(4) 0.052(3) Uani 1 1 d . . . . .
H46 H -0.345742 0.135033 0.963707 0.062 Uiso 1 1 calc R U . . .
C43 C -0.3095(3) 0.1768(7) 0.8057(4) 0.051(3) Uani 1 1 d . . . . .
H43 H -0.293857 0.182973 0.799966 0.061 Uiso 1 1 calc R U . . .
C101 C -0.1674(3) 1.0651(6) 0.4330(4) 0.044(3) Uani 1 1 d . . . . .
H101 H -0.160674 1.044920 0.414256 0.053 Uiso 1 1 calc R U . . .
C96 C -0.2643(2) 1.2297(6) 0.3104(4) 0.036(2) Uani 1 1 d . . . . .
H96 H -0.273237 1.236447 0.277762 0.043 Uiso 1 1 calc R U . . .
C49 C -0.2856(3) 0.0746(7) 0.9447(5) 0.052(3) Uani 1 1 d . . . . .
H49 H -0.270587 0.058819 0.939134 0.062 Uiso 1 1 calc R U . . .
C53 C -0.2532(3) 0.1796(9) 1.1195(5) 0.068(4) Uani 1 1 d . . . . .
H53 H -0.236010 0.159097 1.148183 0.082 Uiso 1 1 calc R U . . .
C54 C -0.2607(3) 0.1464(8) 1.0806(4) 0.057(3) Uani 1 1 d . . . . .
H54 H -0.248411 0.103593 1.082913 0.068 Uiso 1 1 calc R U . . .
C83 C -0.2959(3) 1.4426(6) 0.3504(4) 0.041(2) Uani 1 1 d . . . . .
C31 C -0.1090(3) 0.4808(6) 0.8850(4) 0.051(3) Uani 1 1 d . . . . .
H31 H -0.122958 0.521191 0.865956 0.061 Uiso 1 1 calc R U . . .
C4 C -0.3867(3) 0.9413(7) 0.4903(4) 0.046(3) Uani 1 1 d . . . . .
H4 H -0.403376 0.955654 0.459777 0.056 Uiso 1 1 calc R U . . .
C82 C -0.1618(3) 0.9792(6) 0.6542(4) 0.048(3) Uani 1 1 d . . . . .
H82A H -0.143421 0.957191 0.683598 0.057 Uiso 1 1 calc R U . . .
H82B H -0.179944 0.941857 0.639280 0.057 Uiso 1 1 calc R U . . .
C21 C -0.2253(2) 0.4013(6) 0.7792(3) 0.037(2) Uani 1 1 d . . . . .
H21 H -0.239348 0.369545 0.781450 0.044 Uiso 1 1 calc R U . . .
C85 C -0.2184(3) 1.2964(6) 0.3712(3) 0.035(2) Uani 1 1 d . . . . .
C28 C -0.0680(3) 0.3618(7) 0.9413(4) 0.055(3) Uani 1 1 d . . . . .
H28 H -0.054667 0.320515 0.960225 0.066 Uiso 1 1 calc R U . . .
C55 C -0.4799(3) 0.6852(6) 0.5823(5) 0.056(3) Uani 1 1 d . . . . .
C9 C -0.3496(3) 1.1220(8) 0.4527(5) 0.061(4) Uani 1 1 d . . . . .
H9 H -0.372249 1.133264 0.432061 0.073 Uiso 1 1 calc R U . . .
C47 C -0.2967(3) 0.1347(7) 0.9944(4) 0.048(3) Uani 1 1 d . . . . .
C79 C -0.1996(3) 0.9899(6) 0.4470(4) 0.039(2) Uani 1 1 d . . . . .
C11 C -0.2955(3) 1.1265(6) 0.4709(4) 0.049(3) Uani 1 1 d . . . . .
C81 C -0.1691(3) 0.9634(7) 0.5809(4) 0.046(3) Uani 1 1 d . . . . .
C44 C -0.3301(4) 0.0346(7) 0.8648(4) 0.058(3) Uani 1 1 d . . . . .
H44A H -0.314800 -0.003834 0.867504 0.069 Uiso 1 1 calc R U . . .
H44B H -0.351859 0.010428 0.849392 0.069 Uiso 1 1 calc R U . . .
C8 C -0.3625(3) 1.0754(6) 0.5042(4) 0.044(3) Uani 1 1 d . . . . .
H8A H -0.357503 1.112028 0.528142 0.053 Uiso 1 1 calc R U . . .
H8B H -0.384963 1.086463 0.476764 0.053 Uiso 1 1 calc R U . . .
C13 C -0.3069(3) 1.0709(7) 0.5219(5) 0.050(3) Uani 1 1 d . . . . .
H13 H -0.299383 1.045988 0.549562 0.060 Uiso 1 1 calc R U . . .
C87 C -0.1428(3) 1.1695(6) 0.4846(4) 0.044(3) Uani 1 1 d . . . . .
C92 C -0.3573(3) 1.2688(7) 0.3062(4) 0.045(3) Uani 1 1 d . . . . .
C45 C -0.3403(3) 0.0846(7) 0.9187(4) 0.054(3) Uani 1 1 d . . . . .
H45 H -0.362837 0.075350 0.895787 0.065 Uiso 1 1 calc R U . . .
C51 C -0.3035(3) 0.2398(7) 1.0363(5) 0.056(3) Uani 1 1 d . . . . .
H51 H -0.321262 0.260844 1.008126 0.067 Uiso 1 1 calc R U . . .
C3 C -0.3867(3) 0.8684(7) 0.5057(4) 0.046(3) Uani 1 1 d . . . . .
H3 H -0.403405 0.833362 0.485284 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0842(3) 0.4934(7) 0.9314(4) 0.056(3) Uani 1 1 d . . . . .
H30 H -0.082314 0.542381 0.943743 0.067 Uiso 1 1 calc R U . . .
C91 C -0.3238(3) 1.2075(6) 0.2853(4) 0.041(2) Uani 1 1 d . . . . .
H91A H -0.330917 1.216398 0.253955 0.050 Uiso 1 1 calc R U . . .
H91B H -0.335673 1.162124 0.284541 0.050 Uiso 1 1 calc R U . . .
C24 C -0.1837(3) 0.4925(7) 0.7706(4) 0.049(3) Uani 1 1 d . . . . .
H24 H -0.170050 0.522100 0.766491 0.059 Uiso 1 1 calc R U . . .
C12 C -0.2845(3) 1.0887(7) 0.5124(4) 0.047(3) Uani 1 1 d . . . . .
H12 H -0.262097 1.075485 0.533711 0.057 Uiso 1 1 calc R U . . .
N16 N -0.4785(3) 1.2790(6) 0.5935(4) 0.065(3) Uani 1 1 d . . . . .
C63 C -0.5002(3) 1.3044(9) 0.5487(6) 0.070(4) Uani 1 1 d . . . . .
C94 C -0.1099(3) 1.1397(8) 0.6215(5) 0.053(3) Uani 1 1 d . . . . .
C41 C -0.3324(3) 0.1027(6) 0.8374(4) 0.047(3) Uani 1 1 d . . . . .
C73 C -0.4913(3) 0.8276(9) 0.6802(5) 0.065(4) Uani 1 1 d . . . . .
H73 H -0.491147 0.788273 0.700102 0.078 Uiso 1 1 calc R U . . .
C61 C -0.4104(3) 1.2250(7) 0.6056(5) 0.059(3) Uani 1 1 d . . . . .
C71 C -0.5372(3) 0.6646(8) 0.5378(5) 0.065(4) Uani 1 1 d . . . . .
H71 H -0.548374 0.614054 0.530392 0.078 Uiso 1 1 calc R U . . .
C59 C -0.4124(3) 1.0821(8) 0.7008(4) 0.055(3) Uani 1 1 d . . . . .
C78 C -0.4468(3) 1.3324(7) 0.5726(6) 0.071(4) Uani 1 1 d . . . . .
H78 H -0.437357 1.384820 0.578010 0.085 Uiso 1 1 calc R U . . .
C48 C -0.2734(3) 0.1091(7) 0.9869(5) 0.055(3) Uani 1 1 d . . . . .
H48 H -0.250609 0.115313 1.009634 0.066 Uiso 1 1 calc R U . . .
C22 C -0.1925(3) 0.3808(6) 0.8007(4) 0.040(2) Uani 1 1 d . . . . .
H22 H -0.184272 0.335919 0.818814 0.048 Uiso 1 1 calc R U . . .
C77 C -0.4445(3) 1.3031(7) 0.6144(5) 0.067(4) Uani 1 1 d . . . . .
H77 H -0.437205 1.344136 0.637606 0.081 Uiso 1 1 calc R U . . .
C84 C -0.2686(3) 1.3749(5) 0.3196(4) 0.039(2) Uani 1 1 d . . . . .
H84A H -0.278453 1.380298 0.286924 0.046 Uiso 1 1 calc R U . . .
H84B H -0.252869 1.417304 0.336075 0.046 Uiso 1 1 calc R U . . .
C70 C -0.4154(3) 1.2862(9) 0.5419(6) 0.090(6) Uani 1 1 d . . . . .
H70A H -0.397239 1.249836 0.552769 0.107 Uiso 1 1 calc R U . . .
H70B H -0.406316 1.338470 0.547257 0.107 Uiso 1 1 calc R U . . .
C100 C -0.1181(3) 1.0078(7) 0.6004(4) 0.051(3) Uani 1 1 d . . . . .
H100 H -0.099717 0.973913 0.607819 0.061 Uiso 1 1 calc R U . . .
C102 C -0.1454(3) 1.0307(6) 0.4832(4) 0.043(2) Uani 1 1 d . . . . .
H102 H -0.127417 0.997643 0.488634 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0043(3) 0.4090(8) 1.0304(5) 0.064(4) Uani 1 1 d . . . . .
H33 H -0.003729 0.365343 1.015564 0.077 Uiso 1 1 calc R U . . .
C74 C -0.4779(3) 0.9055(9) 0.7055(5) 0.062(4) Uani 1 1 d . . . . .
H74 H -0.471858 0.902839 0.736937 0.075 Uiso 1 1 calc R U . . .
C57 C -0.4429(3) 0.8590(8) 0.6875(5) 0.055(3) Uani 1 1 d . . . . .
C88 C -0.1048(3) 1.1038(8) 0.5599(4) 0.052(3) Uani 1 1 d . . . . .
H88A H -0.088345 1.065915 0.565503 0.062 Uiso 1 1 calc R U . . .
H88B H -0.094298 1.154698 0.568066 0.062 Uiso 1 1 calc R U . . .
C66 C -0.5047(4) 1.0411(11) 0.6882(6) 0.084(5) Uani 1 1 d . . . . .
H66A H -0.527588 1.058721 0.672107 0.100 Uiso 1 1 calc R U . . .
H66B H -0.493881 1.045056 0.721235 0.100 Uiso 1 1 calc R U . . .
C69 C -0.5633(3) 0.7795(9) 0.5320(6) 0.070(4) Uani 1 1 d . . . . .
C10 C -0.3292(4) 1.1408(9) 0.4404(5) 0.070(4) Uani 1 1 d . . . . .
H10 H -0.338138 1.163120 0.411647 0.085 Uiso 1 1 calc R U . . .
C65 C -0.5042(4) 1.1453(10) 0.6420(6) 0.072(4) Uani 1 1 d . . . . .
C62 C -0.5046(3) 0.6234(8) 0.5055(6) 0.082(5) Uani 1 1 d . . . . .
H62A H -0.481217 0.614022 0.519493 0.099 Uiso 1 1 calc R U . . .
H62B H -0.515734 0.573247 0.496837 0.099 Uiso 1 1 calc R U . . .
C36 C -0.0325(3) 0.5182(9) 1.0312(5) 0.072(4) Uani 1 1 d . . . . .
H36 H -0.051288 0.549538 1.018638 0.086 Uiso 1 1 calc R U . . .
C64 C -0.4907(4) 1.2694(10) 0.6227(6) 0.091(5) Uani 1 1 d . . . . .
H64A H -0.481795 1.310973 0.645411 0.109 Uiso 1 1 calc R U . . .
H64B H -0.514875 1.273012 0.602986 0.109 Uiso 1 1 calc R U . . .
C75 C -0.4529(3) 1.1083(9) 0.7110(5) 0.066(4) Uani 1 1 d . . . . .
H75 H -0.447508 1.120070 0.741466 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0234(3) 0.4284(10) 1.0746(5) 0.077(4) Uani 1 1 d . . . . .
H34 H 0.041907 0.395629 1.089135 0.093 Uiso 1 1 calc R U . . .
C40 C -0.3561(4) 0.1589(9) 0.8219(5) 0.070(4) Uani 1 1 d . . . . .
H40 H -0.372266 0.153018 0.826710 0.084 Uiso 1 1 calc R U . . .
C39 C -0.3567(3) 0.2241(8) 0.7992(4) 0.060(4) Uani 1 1 d . . . . .
H39 H -0.372717 0.262514 0.789658 0.072 Uiso 1 1 calc R U . . .
C56 C -0.4664(3) 0.7281(8) 0.6574(5) 0.065(4) Uani 1 1 d . . . . .
H56A H -0.470303 0.692413 0.674562 0.078 Uiso 1 1 calc R U . . .
H56B H -0.443835 0.719400 0.667361 0.078 Uiso 1 1 calc R U . . .
C14 C -0.2710(4) 1.1529(8) 0.4634(5) 0.060(4) Uani 1 1 d . . . . .
C67 C -0.5328(4) 0.9200(9) 0.6405(5) 0.064(4) Uani 1 1 d . . . . .
C60 C -0.4039(3) 1.2118(9) 0.6786(6) 0.079(5) Uani 1 1 d . . . . .
H60A H -0.398549 1.255682 0.699010 0.095 Uiso 1 1 calc R U . . .
H60B H -0.383086 1.188408 0.688098 0.095 Uiso 1 1 calc R U . . .
C26 C -0.1366(3) 0.3952(7) 0.8173(4) 0.050(3) Uani 1 1 d . . . . .
H26A H -0.137686 0.339646 0.811442 0.060 Uiso 1 1 calc R U . . .
H26B H -0.128413 0.420505 0.801812 0.060 Uiso 1 1 calc R U . . .
C15 C -0.2800(4) 1.2122(9) 0.4308(5) 0.069(4) Uani 1 1 d . . . . .
H15 H -0.301392 1.233383 0.412316 0.083 Uiso 1 1 calc R U . . .
C72 C -0.5247(3) 0.6917(9) 0.5849(6) 0.082(5) Uani 1 1 d . . . . .
H72 H -0.527016 0.650404 0.601558 0.099 Uiso 1 1 calc R U . . .
C35 C -0.0024(4) 0.5346(10) 1.0750(6) 0.086(5) Uani 1 1 d . . . . .
H35 H -0.001405 0.580087 1.089855 0.103 Uiso 1 1 calc R U . . .
C17 C -0.2173(5) 1.1567(11) 0.4809(8) 0.103(7) Uani 1 1 d . . . . .
H17 H -0.195913 1.135790 0.498184 0.123 Uiso 1 1 calc R U . . .
C58 C -0.4232(4) 0.9752(10) 0.7353(5) 0.075(4) Uani 1 1 d . . . . .
H58A H -0.402310 0.955838 0.742633 0.090 Uiso 1 1 calc R U . . .
H58B H -0.420552 0.979806 0.764173 0.090 Uiso 1 1 calc R U . . .
C18 C -0.2400(4) 1.1255(10) 0.4871(6) 0.082(5) Uani 1 1 d . . . . .
H18 H -0.233395 1.084938 0.508124 0.099 Uiso 1 1 calc R U . . .
N13 N -0.4211(3) 1.2399(6) 0.6325(4) 0.067(3) Uani 1 1 d . . . . .
N12 N -0.4225(3) 1.1551(7) 0.6846(4) 0.067(3) Uani 1 1 d . . . . .
N17 N -0.4805(3) 1.1949(7) 0.6462(4) 0.073(3) Uani 1 1 d . . . . .
N11 N -0.4295(3) 1.0505(7) 0.7149(4) 0.065(3) Uani 1 1 d . . . . .
N18 N -0.4885(3) 1.0912(8) 0.6768(4) 0.072(3) Uani 1 1 d . . . . .
N10 N -0.4487(3) 0.9203(7) 0.7064(4) 0.062(3) Uani 1 1 d . . . . .
N20 N -0.5250(3) 0.8450(7) 0.6406(4) 0.065(3) Uani 1 1 d . . . . .
N19 N -0.5052(3) 0.9589(7) 0.6765(4) 0.066(3) Uani 1 1 d . . . . .
N9 N -0.4688(2) 0.8062(7) 0.6691(4) 0.061(3) Uani 1 1 d . . . . .
N21 N -0.5454(3) 0.7572(7) 0.5771(5) 0.073(4) Uani 1 1 d . . . . .
C76 C -0.4473(3) 1.1801(9) 0.6906(5) 0.073(4) Uani 1 1 d . . . . .
H76 H -0.439546 1.225074 0.711453 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2541(6) 1.2374(9) 0.4284(6) 0.085(6) Uani 1 1 d . . . . .
H16 H -0.259668 1.276138 0.406765 0.101 Uiso 1 1 calc R U . . .
C23 C -0.1717(2) 0.4249(6) 0.7963(4) 0.037(2) Uani 1 1 d . . . . .
C32 C -0.0331(3) 0.4542(7) 1.0079(4) 0.044(3) Uani 1 1 d . . . . .
C89 C -0.2276(3) 1.0373(6) 0.3669(4) 0.045(3) Uani 1 1 d . . . . .
H89A H -0.219199 1.023244 0.349540 0.054 Uiso 1 1 calc R U . . .
H89B H -0.243461 0.997547 0.361134 0.054 Uiso 1 1 calc R U . . .
C86 C -0.1724(2) 1.2010(7) 0.4021(4) 0.045(3) Uani 1 1 d . . . . .
H86A H -0.167720 1.177189 0.382152 0.054 Uiso 1 1 calc R U . . .
H86B H -0.159234 1.248213 0.414892 0.054 Uiso 1 1 calc R U . . .
C93 C -0.3948(3) 1.3621(7) 0.3066(4) 0.049(3) Uani 1 1 d . . . . .
H93A H -0.407014 1.314519 0.301599 0.059 Uiso 1 1 calc R U . . .
H93B H -0.409740 1.396699 0.280728 0.059 Uiso 1 1 calc R U . . .
C5 C -0.3618(3) 0.9937(6) 0.5206(4) 0.037(2) Uani 1 1 d . . . . .
C68 C -0.5484(4) 0.7903(10) 0.6111(7) 0.088(5) Uani 1 1 d . . . . .
H68A H -0.570314 0.813981 0.594823 0.106 Uiso 1 1 calc R U . . .
H68B H -0.547513 0.748094 0.629771 0.106 Uiso 1 1 calc R U . . .
N2 N -0.2241(5) 1.2130(10) 0.4525(7) 0.098(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7204(6) . ?
U1 O7 2.264(6) . ?
U1 O8 2.341(6) . ?
U1 O10 2.401(6) . ?
U1 O12 2.445(7) . ?
U1 O1 1.779(7) . ?
U1 O16 2.480(7) . ?
U1 O2 1.767(7) . ?
U2 U3 3.6990(5) . ?
U2 O7 2.234(6) . ?
U2 O3 1.775(8) . ?
U2 O14 2.516(7) . ?
U2 O15 2.480(7) . ?
U2 O13 2.339(7) . ?
U2 O9 2.301(8) . ?
U2 O4 1.738(7) . ?
U2 C37 2.868(10) . ?
U3 O7 2.278(6) . ?
U3 O8 2.295(7) . ?
U3 O6 1.763(9) . ?
U3 O9 2.356(8) . ?
U3 O5 1.775(10) . ?
U3 O18 2.481(7) . ?
U3 O17 2.688(11) . ?
O10 C1 1.268(13) . ?
O12 C19 1.260(10) . ?
O14 C37 1.277(12) . ?
O15 C37 1.269(11) . ?
O16 H16A 0.8758 . ?
O16 H16B 0.8759 . ?
O13 C19 1.327(10) . ?
N35 C99 1.438(14) . ?
N35 C94 1.364(15) . ?
N35 C93 1.456(14) 7_476 ?
O29 C85 1.249(12) . ?
N26 C97 1.442(13) . ?
N26 C83 1.392(13) . ?
N26 C84 1.469(13) . ?
N38 C101 1.435(13) . ?
N38 C79 1.374(13) . ?
N38 C89 1.456(13) . ?
O18 C55 1.226(14) . ?
O11 C1 1.230(13) . ?
N28 C95 1.460(12) . ?
N28 C85 1.367(12) . ?
N28 C86 1.463(12) . ?
N3 C27 1.355(14) . ?
N3 C31 1.339(13) . ?
N3 C26 1.480(14) . ?
N32 C90 1.371(13) . ?
N32 C96 1.469(12) . ?
N32 C91 1.454(13) . ?
N24 C99 1.441(13) . ?
N24 C82 1.422(14) . ?
N24 C81 1.376(14) . ?
C19 C20 1.408(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(14) . ?
C6 C5 1.405(15) . ?
N29 C101 1.438(13) . ?
N29 C87 1.340(14) . ?
N29 C86 1.453(14) . ?
N33 C97 1.442(12) . ?
N33 C92 1.375(14) . ?
N33 C91 1.426(13) . ?
N5 C49 1.316(16) . ?
N5 C44 1.508(15) . ?
N5 C45 1.334(15) . ?
N1 C9 1.321(14) . ?
N1 C8 1.518(13) . ?
N1 C13 1.296(15) . ?
N34 C98 1.430(13) . ?
N34 C92 1.382(14) . ?
N34 C93 1.420(14) . ?
N4 C34 1.30(2) . ?
N4 C35 1.34(2) . ?
O28 C83 1.231(13) . ?
O26 C79 1.218(12) . ?
O23 C67 1.253(16) . ?
O30 C87 1.217(13) . ?
O21 C61 1.207(15) . ?
O31 C90 1.212(12) . ?
N27 C96 1.449(12) . ?
N27 C85 1.326(13) . ?
N27 C84 1.447(12) . ?
N8 C55 1.341(17) . ?
N8 C56 1.471(18) . ?
N8 C72 1.448(15) . ?
N25 C98 1.460(13) . ?
N25 C83 1.338(14) . ?
N25 C82 1.463(13) 7_476 ?
N22 C71 1.438(16) . ?
N22 C70 1.43(2) 5_476 ?
N22 C69 1.379(19) . ?
O32 C92 1.230(13) . ?
N37 C80 1.425(14) . ?
N37 C79 1.363(13) . ?
N37 C102 1.399(14) . ?
O27 C81 1.213(13) . ?
N14 C61 1.379(17) . ?
N14 C78 1.441(16) . ?
N14 C70 1.42(2) . ?
O17 H17A 0.8496 . ?
O17 H17B 0.8501 . ?
N6 C52 1.302(17) . ?
N6 C53 1.372(17) . ?
O25 C63 1.203(15) . ?
O19 C57 1.209(14) . ?
N36 C94 1.381(15) . ?
N36 C100 1.452(15) . ?
N36 C88 1.427(13) . ?
N30 C87 1.369(15) . ?
N30 C102 1.482(14) . ?
N30 C88 1.445(14) . ?
N7 C55 1.364(16) . ?
N7 C71 1.455(15) . ?
N7 C62 1.47(2) . ?
N23 C80 1.450(13) . ?
N23 C81 1.371(14) . ?
N23 C100 1.438(15) . ?
C37 C38 1.525(14) . ?
C97 H97 0.9800 . ?
C97 C98 1.507(14) . ?
C95 H95 0.9800 . ?
C95 N31 1.435(12) . ?
C95 C96 1.514(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.564(15) . ?
C1 C2 1.502(14) . ?
O20 C59 1.240(15) . ?
O33 C94 1.230(14) . ?
N31 C90 1.366(13) . ?
N31 C89 1.432(13) . ?
N15 C63 1.371(19) . ?
N15 C78 1.423(16) . ?
N15 C62 1.413(19) 5_476 ?
C25 H25 0.9300 . ?
C25 C20 1.371(14) . ?
C25 C24 1.385(15) . ?
C20 C21 1.408(13) . ?
C2 C7 1.333(14) . ?
C2 C3 1.408(15) . ?
C7 H7 0.9300 . ?
C98 H98 0.9800 . ?
O24 C65 1.227(16) . ?
C50 C54 1.359(16) . ?
C50 C47 1.475(16) . ?
C50 C51 1.417(16) . ?
C29 C28 1.397(16) . ?
C29 C30 1.357(15) . ?
C29 C32 1.484(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.339(17) . ?
O22 C69 1.242(16) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.367(16) . ?
C38 C43 1.363(15) . ?
C38 C39 1.372(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(15) . ?
C42 C41 1.414(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(17) . ?
C46 C45 1.372(17) . ?
C43 H43 0.9300 . ?
C101 H101 0.9800 . ?
C101 C102 1.563(15) . ?
C96 H96 0.9800 . ?
C49 H49 0.9300 . ?
C49 C48 1.384(18) . ?
C53 H53 0.9300 . ?
C53 C54 1.340(18) . ?
C54 H54 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.373(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(15) . ?
C4 C5 1.387(15) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(14) . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.371(17) . ?
C47 C48 1.412(15) . ?
C11 C12 1.403(16) . ?
C11 C10 1.376(18) . ?
C11 C14 1.478(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C41 1.487(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C5 1.513(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(15) . ?
C45 H45 0.9300 . ?
C51 H51 0.9300 . ?
C3 H3 0.9300 . ?
C30 H30 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.378(15) . ?
C12 H12 0.9300 . ?
N16 C63 1.368(18) . ?
N16 C77 1.448(16) . ?
N16 C64 1.51(2) . ?
C41 C40 1.363(17) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C73 N20 1.441(16) . ?
C73 N9 1.453(15) . ?
C61 N13 1.383(18) . ?
C71 H71 0.9800 . ?
C71 C72 1.49(2) . ?
C59 N12 1.347(17) . ?
C59 N11 1.347(17) . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C48 H48 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.376(15) . ?
C77 H77 0.9800 . ?
C77 N13 1.436(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C100 H100 0.9800 . ?
C102 H102 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.387(18) . ?
C33 C32 1.389(15) . ?
C74 H74 0.9800 . ?
C74 N10 1.466(16) . ?
C74 N19 1.443(16) . ?
C57 N10 1.376(17) . ?
C57 N9 1.383(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N18 1.40(2) . ?
C66 N19 1.47(2) . ?
C69 N21 1.356(19) . ?
C10 H10 0.9300 . ?
C65 N17 1.40(2) . ?
C65 N18 1.368(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.41(2) . ?
C36 C32 1.373(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 N17 1.45(2) . ?
C75 H75 0.9800 . ?
C75 N11 1.475(17) . ?
C75 N18 1.465(17) . ?
C75 C76 1.54(2) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.375(17) . ?
C39 H39 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N9 1.432(17) . ?
C14 C15 1.405(19) . ?
C14 C18 1.33(2) . ?
C67 N20 1.344(18) . ?
C67 N19 1.375(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 N13 1.419(19) . ?
C60 N12 1.448(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C23 1.523(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C72 H72 0.9800 . ?
C72 N21 1.436(18) . ?
C35 H35 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C17 N2 1.29(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N11 1.424(19) . ?
C58 N10 1.418(18) . ?
C18 H18 0.9300 . ?
N12 C76 1.448(17) . ?
N17 C76 1.479(18) . ?
N20 C68 1.376(19) . ?
N21 C68 1.44(2) . ?
C76 H76 0.9800 . ?
C16 H16 0.9300 . ?
C16 N2 1.28(2) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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 35.14(16) . . ?
O7 U1 O8 70.0(2) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 80.0(2) . . ?
O7 U1 O16 147.0(2) . . ?
O8 U1 U3 36.20(17) . . ?
O8 U1 O10 72.1(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 142.3(3) . . ?
O10 U1 U3 107.99(17) . . ?
O10 U1 O12 138.2(2) . . ?
O10 U1 O16 71.2(2) . . ?
O12 U1 U3 113.25(16) . . ?
O12 U1 O16 67.1(2) . . ?
O1 U1 U3 102.6(2) . . ?
O1 U1 O7 92.1(3) . . ?
O1 U1 O8 96.4(3) . . ?
O1 U1 O10 87.8(3) . . ?
O1 U1 O12 89.9(3) . . ?
O1 U1 O16 90.5(3) . . ?
O16 U1 U3 166.9(2) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O7 91.2(3) . . ?
O2 U1 O8 87.1(3) . . ?
O2 U1 O10 91.1(3) . . ?
O2 U1 O12 88.3(3) . . ?
O2 U1 O1 175.9(3) . . ?
O2 U1 O16 85.3(3) . . ?
O7 U2 U3 35.34(16) . . ?
O7 U2 O14 163.6(2) . . ?
O7 U2 O15 143.1(2) . . ?
O7 U2 O13 85.6(2) . . ?
O7 U2 O9 73.3(2) . . ?
O7 U2 C37 169.0(3) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.4(3) . . ?
O3 U2 O14 87.0(3) . . ?
O3 U2 O15 95.2(3) . . ?
O3 U2 O13 89.8(3) . . ?
O3 U2 O9 89.0(4) . . ?
O3 U2 C37 90.7(3) . . ?
O14 U2 U3 161.06(16) . . ?
O14 U2 C37 26.4(2) . . ?
O15 U2 U3 108.84(16) . . ?
O15 U2 O14 52.6(2) . . ?
O15 U2 C37 26.2(2) . . ?
O13 U2 U3 120.86(18) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.9(2) . . ?
O13 U2 C37 104.2(3) . . ?
O9 U2 U3 37.94(19) . . ?
O9 U2 O14 123.1(2) . . ?
O9 U2 O15 71.4(3) . . ?
O9 U2 O13 158.7(3) . . ?
O9 U2 C37 97.1(3) . . ?
O4 U2 U3 93.2(3) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O3 175.1(4) . . ?
O4 U2 O14 88.4(3) . . ?
O4 U2 O15 83.4(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O9 95.0(4) . . ?
O4 U2 C37 86.0(3) . . ?
C37 U2 U3 134.9(2) . . ?
U2 U3 U1 69.098(11) . . ?
O7 U3 U1 34.89(16) . . ?
O7 U3 U2 34.56(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O9 71.5(2) . . ?
O7 U3 O18 144.4(2) . . ?
O7 U3 O17 143.2(3) . . ?
O8 U3 U1 37.06(16) . . ?
O8 U3 U2 105.09(16) . . ?
O8 U3 O9 142.0(2) . . ?
O8 U3 O18 74.2(2) . . ?
O8 U3 O17 145.9(3) . . ?
O6 U3 U1 85.0(3) . . ?
O6 U3 U2 91.0(2) . . ?
O6 U3 O7 91.3(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O9 89.4(4) . . ?
O6 U3 O5 175.1(4) . . ?
O6 U3 O18 85.5(3) . . ?
O6 U3 O17 91.5(4) . . ?
O9 U3 U1 105.67(18) . . ?
O9 U3 U2 36.90(18) . . ?
O9 U3 O18 143.8(3) . . ?
O9 U3 O17 71.9(3) . . ?
O5 U3 U1 99.5(3) . . ?
O5 U3 U2 92.3(3) . . ?
O5 U3 O7 93.4(4) . . ?
O5 U3 O8 89.7(4) . . ?
O5 U3 O9 91.0(4) . . ?
O5 U3 O18 91.2(3) . . ?
O5 U3 O17 84.0(4) . . ?
O18 U3 U1 109.56(17) . . ?
O18 U3 U2 176.4(2) . . ?
O18 U3 O17 72.5(3) . . ?
O17 U3 U1 175.8(2) . . ?
O17 U3 U2 108.7(2) . . ?
U1 O7 U3 110.0(3) . . ?
U2 O7 U1 138.6(3) . . ?
U2 O7 U3 110.1(3) . . ?
U3 O8 U1 106.7(3) . . ?
C1 O10 U1 130.8(7) . . ?
C19 O12 U1 142.4(6) . . ?
C37 O14 U2 92.4(6) . . ?
C37 O15 U2 94.2(6) . . ?
U1 O16 H16A 110.6 . . ?
U1 O16 H16B 110.3 . . ?
H16A O16 H16B 103.3 . . ?
C19 O13 U2 133.3(6) . . ?
C99 N35 C93 122.8(9) . 7_476 ?
C94 N35 C99 113.9(9) . . ?
C94 N35 C93 121.0(10) . 7_476 ?
U2 O9 U3 105.2(3) . . ?
C97 N26 C84 121.2(8) . . ?
C83 N26 C97 110.6(9) . . ?
C83 N26 C84 122.1(9) . . ?
C101 N38 C89 121.7(9) . . ?
C79 N38 C101 113.3(9) . . ?
C79 N38 C89 121.5(9) . . ?
C55 O18 U3 126.6(7) . . ?
C95 N28 C86 124.4(8) . . ?
C85 N28 C95 110.5(8) . . ?
C85 N28 C86 122.3(9) . . ?
C27 N3 C26 118.2(9) . . ?
C31 N3 C27 121.4(10) . . ?
C31 N3 C26 120.2(9) . . ?
C90 N32 C96 111.6(8) . . ?
C90 N32 C91 121.2(8) . . ?
C91 N32 C96 123.3(8) . . ?
C82 N24 C99 123.3(9) . . ?
C81 N24 C99 113.2(9) . . ?
C81 N24 C82 122.3(9) . . ?
O12 C19 O13 117.2(7) . . ?
O12 C19 C20 124.9(8) . . ?
O13 C19 C20 117.8(8) . . ?
C7 C6 H6 120.9 . . ?
C7 C6 C5 118.1(11) . . ?
C5 C6 H6 120.9 . . ?
C101 N29 C86 122.2(9) . . ?
C87 N29 C101 114.0(9) . . ?
C87 N29 C86 123.0(9) . . ?
C92 N33 C97 111.6(9) . . ?
C92 N33 C91 122.0(9) . . ?
C91 N33 C97 122.4(8) . . ?
C49 N5 C44 120.6(10) . . ?
C49 N5 C45 120.9(11) . . ?
C45 N5 C44 118.2(11) . . ?
C9 N1 C8 118.1(9) . . ?
C13 N1 C9 120.4(10) . . ?
C13 N1 C8 121.4(9) . . ?
C92 N34 C98 111.2(9) . . ?
C92 N34 C93 124.0(9) . . ?
C93 N34 C98 123.8(10) . . ?
C34 N4 C35 116.2(13) . . ?
C85 N27 C96 112.7(8) . . ?
C85 N27 C84 123.5(8) . . ?
C84 N27 C96 122.5(8) . . ?
C55 N8 C56 122.9(10) . . ?
C55 N8 C72 111.3(13) . . ?
C72 N8 C56 123.1(12) . . ?
C98 N25 C82 121.0(9) . 7_476 ?
C83 N25 C98 112.6(9) . . ?
C83 N25 C82 120.1(9) . 7_476 ?
C70 N22 C71 123.5(13) 5_476 . ?
C69 N22 C71 109.8(13) . . ?
C69 N22 C70 122.5(12) . 5_476 ?
C79 N37 C80 121.1(10) . . ?
C79 N37 C102 113.3(9) . . ?
C102 N37 C80 124.3(10) . . ?
C61 N14 C78 113.1(13) . . ?
C61 N14 C70 117.6(11) . . ?
C70 N14 C78 124.6(12) . . ?
U3 O17 H17A 109.3 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.5 . . ?
C52 N6 C53 116.5(11) . . ?
C94 N36 C100 111.6(9) . . ?
C94 N36 C88 122.1(10) . . ?
C88 N36 C100 123.6(10) . . ?
C87 N30 C102 113.4(9) . . ?
C87 N30 C88 122.0(10) . . ?
C88 N30 C102 122.6(10) . . ?
C55 N7 C71 111.0(12) . . ?
C55 N7 C62 122.8(11) . . ?
C71 N7 C62 125.8(11) . . ?
C81 N23 C80 122.4(10) . . ?
C81 N23 C100 112.3(9) . . ?
C100 N23 C80 123.6(10) . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 C38 120.5(9) . . ?
O15 C37 U2 59.6(5) . . ?
O15 C37 O14 120.8(9) . . ?
O15 C37 C38 118.6(9) . . ?
C38 C37 U2 174.6(7) . . ?
N26 C97 H97 111.3 . . ?
N26 C97 C98 105.1(8) . . ?
N33 C97 N26 113.6(8) . . ?
N33 C97 H97 111.3 . . ?
N33 C97 C98 103.9(8) . . ?
C98 C97 H97 111.3 . . ?
N28 C95 H95 111.0 . . ?
N28 C95 C96 103.9(8) . . ?
N31 C95 N28 114.1(8) . . ?
N31 C95 H95 111.0 . . ?
N31 C95 C96 105.4(8) . . ?
C96 C95 H95 111.0 . . ?
N35 C99 N24 114.0(9) . . ?
N35 C99 H99 112.4 . . ?
N35 C99 C100 102.3(9) . . ?
N24 C99 H99 112.4 . . ?
N24 C99 C100 102.4(8) . . ?
C100 C99 H99 112.4 . . ?
O10 C1 C2 115.7(10) . . ?
O11 C1 O10 123.5(10) . . ?
O11 C1 C2 120.7(10) . . ?
C90 N31 C95 111.7(9) . . ?
C90 N31 C89 121.7(8) . . ?
C89 N31 C95 125.5(9) . . ?
C63 N15 C78 111.8(13) . . ?
C63 N15 C62 122.4(12) . 5_476 ?
C62 N15 C78 122.6(13) 5_476 . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.0(10) . . ?
C24 C25 H25 119.5 . . ?
C25 C20 C19 119.2(8) . . ?
C25 C20 C21 119.1(8) . . ?
C21 C20 C19 121.5(8) . . ?
C7 C2 C1 121.1(10) . . ?
C7 C2 C3 118.5(10) . . ?
C3 C2 C1 120.3(10) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 C6 122.6(10) . . ?
C2 C7 H7 118.7 . . ?
N34 C98 N25 113.6(9) . . ?
N34 C98 C97 105.2(9) . . ?
N34 C98 H98 111.5 . . ?
N25 C98 C97 103.0(8) . . ?
N25 C98 H98 111.5 . . ?
C97 C98 H98 111.5 . . ?
O31 C90 N32 126.2(10) . . ?
O31 C90 N31 125.3(10) . . ?
N31 C90 N32 108.5(8) . . ?
C54 C50 C47 123.0(11) . . ?
C54 C50 C51 117.1(12) . . ?
C51 C50 C47 119.8(11) . . ?
C28 C29 C32 121.1(10) . . ?
C30 C29 C28 117.5(10) . . ?
C30 C29 C32 121.3(11) . . ?
N6 C52 H52 117.0 . . ?
N6 C52 C51 126.1(13) . . ?
C51 C52 H52 117.0 . . ?
N37 C80 N23 115.0(9) . . ?
N37 C80 H80A 108.5 . . ?
N37 C80 H80B 108.5 . . ?
N23 C80 H80A 108.5 . . ?
N23 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
N3 C27 H27 120.0 . . ?
N3 C27 C28 120.1(10) . . ?
C28 C27 H27 120.0 . . ?
C43 C38 C37 121.0(10) . . ?
C43 C38 C39 120.3(10) . . ?
C39 C38 C37 118.6(10) . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.5(10) . . ?
C41 C42 H42 120.3 . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.1(11) . . ?
C38 C43 C42 120.6(11) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
N38 C101 N29 115.8(9) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 101.5(9) . . ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 104.1(8) . . ?
C102 C101 H101 111.6 . . ?
N32 C96 C95 102.8(8) . . ?
N32 C96 H96 111.8 . . ?
N27 C96 N32 114.8(8) . . ?
N27 C96 C95 103.3(8) . . ?
N27 C96 H96 111.8 . . ?
C95 C96 H96 111.8 . . ?
N5 C49 H49 118.7 . . ?
N5 C49 C48 122.6(10) . . ?
C48 C49 H49 118.7 . . ?
N6 C53 H53 119.3 . . ?
C54 C53 N6 121.3(13) . . ?
C54 C53 H53 119.3 . . ?
C50 C54 H54 119.2 . . ?
C53 C54 C50 121.6(12) . . ?
C53 C54 H54 119.2 . . ?
O28 C83 N26 123.2(10) . . ?
O28 C83 N25 128.6(11) . . ?
N25 C83 N26 108.1(9) . . ?
N3 C31 H31 120.7 . . ?
N3 C31 C30 118.6(10) . . ?
C30 C31 H31 120.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(10) . . ?
C5 C4 H4 120.2 . . ?
N24 C82 N25 112.5(9) . 7_476 ?
N24 C82 H82A 109.1 . . ?
N24 C82 H82B 109.1 . . ?
N25 C82 H82A 109.1 7_476 . ?
N25 C82 H82B 109.1 7_476 . ?
H82A C82 H82B 107.8 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.9(9) . . ?
C22 C21 H21 120.6 . . ?
O29 C85 N28 124.7(10) . . ?
O29 C85 N27 125.8(9) . . ?
N27 C85 N28 109.4(9) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(10) . . ?
C27 C28 H28 120.1 . . ?
O18 C55 N8 127.0(13) . . ?
O18 C55 N7 124.2(14) . . ?
N8 C55 N7 108.8(11) . . ?
N1 C9 H9 118.8 . . ?
N1 C9 C10 122.5(12) . . ?
C10 C9 H9 118.8 . . ?
C46 C47 C50 121.5(11) . . ?
C46 C47 C48 116.8(11) . . ?
C48 C47 C50 121.7(12) . . ?
O26 C79 N38 126.0(10) . . ?
O26 C79 N37 126.9(11) . . ?
N37 C79 N38 107.1(9) . . ?
C12 C11 C14 120.0(12) . . ?
C10 C11 C12 116.2(11) . . ?
C10 C11 C14 123.7(12) . . ?
O27 C81 N24 126.1(11) . . ?
O27 C81 N23 125.9(11) . . ?
N23 C81 N24 108.0(9) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C41 C44 N5 107.9(9) . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C8 N1 114.1(8) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
N1 C13 H13 119.6 . . ?
N1 C13 C12 120.9(11) . . ?
C12 C13 H13 119.6 . . ?
N29 C87 N30 107.8(9) . . ?
O30 C87 N29 127.7(11) . . ?
O30 C87 N30 124.0(11) . . ?
N33 C92 N34 107.8(9) . . ?
O32 C92 N33 126.0(11) . . ?
O32 C92 N34 126.1(11) . . ?
N5 C45 C46 119.5(12) . . ?
N5 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.3(13) . . ?
C52 C51 H51 121.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(11) . . ?
C4 C3 H3 119.4 . . ?
C29 C30 C31 122.3(11) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
N32 C91 H91A 108.6 . . ?
N32 C91 H91B 108.6 . . ?
N33 C91 N32 114.5(8) . . ?
N33 C91 H91A 108.6 . . ?
N33 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(11) . . ?
C13 C12 H12 119.9 . . ?
C63 N16 C77 112.1(12) . . ?
C63 N16 C64 119.4(12) . . ?
C77 N16 C64 120.7(13) . . ?
O25 C63 N15 125.5(16) . . ?
O25 C63 N16 126.9(16) . . ?
N16 C63 N15 107.5(11) . . ?
N35 C94 N36 108.0(10) . . ?
O33 C94 N35 127.3(12) . . ?
O33 C94 N36 124.7(11) . . ?
C42 C41 C44 119.5(10) . . ?
C40 C41 C42 118.4(10) . . ?
C40 C41 C44 122.1(11) . . ?
C74 C73 H73 111.0 . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 104.0(11) . . ?
N20 C73 N9 115.0(11) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.4(10) . . ?
O21 C61 N14 128.4(15) . . ?
O21 C61 N13 125.1(14) . . ?
N14 C61 N13 106.5(11) . . ?
N22 C71 N7 114.0(12) . . ?
N22 C71 H71 111.5 . . ?
N22 C71 C72 104.4(12) . . ?
N7 C71 H71 111.5 . . ?
N7 C71 C72 103.6(11) . . ?
C72 C71 H71 111.5 . . ?
O20 C59 N12 121.4(13) . . ?
O20 C59 N11 126.3(13) . . ?
N11 C59 N12 112.3(13) . . ?
N14 C78 H78 111.5 . . ?
N14 C78 C77 102.8(11) . . ?
N15 C78 N14 114.2(12) . . ?
N15 C78 H78 111.5 . . ?
N15 C78 C77 105.0(12) . . ?
C77 C78 H78 111.5 . . ?
C49 C48 C47 118.0(12) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(9) . . ?
C23 C22 H22 119.1 . . ?
N16 C77 C78 102.3(11) . . ?
N16 C77 H77 111.8 . . ?
C78 C77 H77 111.8 . . ?
N13 C77 N16 114.0(10) . . ?
N13 C77 C78 104.7(12) . . ?
N13 C77 H77 111.8 . . ?
N26 C84 H84A 108.9 . . ?
N26 C84 H84B 108.9 . . ?
N27 C84 N26 113.4(8) . . ?
N27 C84 H84A 108.9 . . ?
N27 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
N22 C70 H70A 108.7 5_476 . ?
N22 C70 H70B 108.7 5_476 . ?
N14 C70 N22 114.1(11) . 5_476 ?
N14 C70 H70A 108.7 . . ?
N14 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N36 C100 C99 103.9(9) . . ?
N36 C100 H100 111.4 . . ?
N23 C100 N36 114.1(10) . . ?
N23 C100 C99 104.0(9) . . ?
N23 C100 H100 111.4 . . ?
C99 C100 H100 111.4 . . ?
N37 C102 N30 114.9(9) . . ?
N37 C102 C101 104.5(9) . . ?
N37 C102 H102 112.0 . . ?
N30 C102 C101 100.6(8) . . ?
N30 C102 H102 112.0 . . ?
C101 C102 H102 112.0 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.5(14) . . ?
C32 C33 H33 119.7 . . ?
C73 C74 H74 111.6 . . ?
N10 C74 C73 103.9(11) . . ?
N10 C74 H74 111.6 . . ?
N19 C74 C73 103.7(11) . . ?
N19 C74 H74 111.6 . . ?
N19 C74 N10 113.7(11) . . ?
O19 C57 N10 127.7(13) . . ?
O19 C57 N9 123.6(13) . . ?
N10 C57 N9 108.7(11) . . ?
N36 C88 N30 114.1(9) . . ?
N36 C88 H88A 108.7 . . ?
N36 C88 H88B 108.7 . . ?
N30 C88 H88A 108.7 . . ?
N30 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
H66A C66 H66B 107.6 . . ?
N18 C66 H66A 108.6 . . ?
N18 C66 H66B 108.6 . . ?
N18 C66 N19 114.7(12) . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
O22 C69 N22 125.3(16) . . ?
O22 C69 N21 124.9(16) . . ?
N21 C69 N22 109.6(13) . . ?
C9 C10 C11 119.7(12) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
O24 C65 N17 124.9(16) . . ?
O24 C65 N18 125.8(16) . . ?
N18 C65 N17 109.2(13) . . ?
N7 C62 H62A 108.7 . . ?
N7 C62 H62B 108.7 . . ?
N15 C62 N7 114.3(11) 5_476 . ?
N15 C62 H62A 108.7 5_476 . ?
N15 C62 H62B 108.7 5_476 . ?
H62A C62 H62B 107.6 . . ?
C35 C36 H36 121.4 . . ?
C32 C36 H36 121.4 . . ?
C32 C36 C35 117.2(13) . . ?
N16 C64 H64A 109.5 . . ?
N16 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N17 C64 N16 110.8(12) . . ?
N17 C64 H64A 109.5 . . ?
N17 C64 H64B 109.5 . . ?
N11 C75 H75 111.2 . . ?
N11 C75 C76 102.9(12) . . ?
N18 C75 H75 111.2 . . ?
N18 C75 N11 116.1(11) . . ?
N18 C75 C76 103.7(12) . . ?
C76 C75 H75 111.2 . . ?
N4 C34 C33 123.4(14) . . ?
N4 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C41 C40 H40 119.2 . . ?
C41 C40 C39 121.6(12) . . ?
C39 C40 H40 119.2 . . ?
C38 C39 C40 119.5(11) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
N8 C56 H56A 108.6 . . ?
N8 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
N9 C56 N8 114.5(10) . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
C15 C14 C11 119.2(13) . . ?
C18 C14 C11 123.4(14) . . ?
C18 C14 C15 117.4(13) . . ?
O23 C67 N20 127.1(15) . . ?
O23 C67 N19 123.4(15) . . ?
N20 C67 N19 109.5(13) . . ?
H60A C60 H60B 107.6 . . ?
N13 C60 H60A 108.7 . . ?
N13 C60 H60B 108.7 . . ?
N13 C60 N12 114.2(11) . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C23 113.4(9) . . ?
H26A C26 H26B 107.7 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.0(15) . . ?
C16 C15 H15 122.5 . . ?
N8 C72 C71 104.5(13) . . ?
N8 C72 H72 110.5 . . ?
C71 C72 H72 110.5 . . ?
N21 C72 N8 115.3(12) . . ?
N21 C72 C71 105.2(13) . . ?
N21 C72 H72 110.5 . . ?
N4 C35 C36 125.2(15) . . ?
N4 C35 H35 117.4 . . ?
C36 C35 H35 117.4 . . ?
C18 C17 H17 117.8 . . ?
N2 C17 H17 117.8 . . ?
N2 C17 C18 124.3(19) . . ?
H58A C58 H58B 107.7 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
N10 C58 N11 113.6(11) . . ?
C14 C18 C17 120.7(18) . . ?
C14 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C61 N13 C77 112.2(12) . . ?
C61 N13 C60 122.6(12) . . ?
C60 N13 C77 122.9(14) . . ?
C59 N12 C60 125.5(12) . . ?
C59 N12 C76 110.2(13) . . ?
C76 N12 C60 120.5(12) . . ?
C65 N17 C64 119.6(12) . . ?
C65 N17 C76 110.2(13) . . ?
C64 N17 C76 123.9(13) . . ?
C59 N11 C75 110.0(13) . . ?
C59 N11 C58 124.3(12) . . ?
C58 N11 C75 125.4(13) . . ?
C66 N18 C75 120.3(13) . . ?
C65 N18 C66 124.5(14) . . ?
C65 N18 C75 112.1(13) . . ?
C57 N10 C74 111.2(11) . . ?
C57 N10 C58 120.3(11) . . ?
C58 N10 C74 125.5(12) . . ?
C67 N20 C73 111.6(13) . . ?
C67 N20 C68 122.6(13) . . ?
C68 N20 C73 124.8(13) . . ?
C74 N19 C66 123.9(13) . . ?
C67 N19 C74 110.7(13) . . ?
C67 N19 C66 124.8(13) . . ?
C57 N9 C73 111.3(12) . . ?
C57 N9 C56 122.3(10) . . ?
C56 N9 C73 122.2(11) . . ?
C69 N21 C72 109.6(14) . . ?
C69 N21 C68 125.1(13) . . ?
C68 N21 C72 125.1(15) . . ?
C75 C76 H76 111.4 . . ?
N12 C76 C75 104.5(12) . . ?
N12 C76 N17 113.4(12) . . ?
N12 C76 H76 111.4 . . ?
N17 C76 C75 104.2(11) . . ?
N17 C76 H76 111.4 . . ?
C15 C16 H16 116.3 . . ?
N2 C16 C15 127.4(16) . . ?
N2 C16 H16 116.3 . . ?
C24 C23 C26 121.6(10) . . ?
C22 C23 C24 119.1(9) . . ?
C22 C23 C26 119.2(10) . . ?
C33 C32 C29 121.3(11) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 117.3(11) . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N31 C89 N38 113.9(9) . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
N29 C86 N28 113.6(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
N35 C93 H93A 108.6 7_476 . ?
N35 C93 H93B 108.6 7_476 . ?
N34 C93 N35 114.8(9) . 7_476 ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C6 C5 C8 120.4(10) . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 C8 119.6(9) . . ?
N20 C68 N21 116.8(12) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C16 N2 C17 115.2(14) . . ?

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 3.9(18) . . . . ?
U1 O10 C1 C2 -179.5(6) . . . . ?
U1 O12 C19 O13 -33.9(14) . . . . ?
U1 O12 C19 C20 148.1(8) . . . . ?
U2 O14 C37 O15 -2.3(10) . . . . ?
U2 O14 C37 C38 174.1(8) . . . . ?
U2 O15 C37 O14 2.3(10) . . . . ?
U2 O15 C37 C38 -174.1(8) . . . . ?
U2 O13 C19 O12 -32.0(12) . . . . ?
U2 O13 C19 C20 146.2(7) . . . . ?
U3 O18 C55 N8 86.7(14) . . . . ?
U3 O18 C55 N7 -93.0(13) . . . . ?
O10 C1 C2 C7 3.1(16) . . . . ?
O10 C1 C2 C3 -174.4(10) . . . . ?
O12 C19 C20 C25 -28.1(14) . . . . ?
O12 C19 C20 C21 156.6(9) . . . . ?
O14 C37 C38 C43 -2.7(16) . . . . ?
O14 C37 C38 C39 177.1(11) . . . . ?
O15 C37 C38 C43 173.7(11) . . . . ?
O15 C37 C38 C39 -6.4(16) . . . . ?
O13 C19 C20 C25 153.8(9) . . . . ?
O13 C19 C20 C21 -21.5(13) . . . . ?
N35 C99 C100 N36 -0.7(11) . . . . ?
N35 C99 C100 N23 -120.5(10) . . . . ?
N26 C97 C98 N34 -122.3(9) . . . . ?
N26 C97 C98 N25 -3.1(10) . . . . ?
N38 C101 C102 N37 1.6(10) . . . . ?
N38 C101 C102 N30 -117.8(8) . . . . ?
O11 C1 C2 C7 179.8(12) . . . . ?
O11 C1 C2 C3 2.2(17) . . . . ?
N28 C95 N31 C90 112.3(10) . . . . ?
N28 C95 N31 C89 -79.4(12) . . . . ?
N28 C95 C96 N32 -117.8(8) . . . . ?
N28 C95 C96 N27 1.9(10) . . . . ?
N3 C27 C28 C29 -1.1(19) . . . . ?
N3 C31 C30 C29 3(2) . . . . ?
N3 C26 C23 C24 103.8(13) . . . . ?
N3 C26 C23 C22 -80.1(13) . . . . ?
N24 C99 C100 N36 117.6(10) . . . . ?
N24 C99 C100 N23 -2.2(11) . . . . ?
C19 C20 C21 C22 175.7(9) . . . . ?
N29 C101 C102 N37 122.2(9) . . . . ?
N29 C101 C102 N30 2.8(10) . . . . ?
N33 C97 C98 N34 -2.6(11) . . . . ?
N33 C97 C98 N25 116.6(9) . . . . ?
N5 C49 C48 C47 -1.6(18) . . . . ?
N5 C44 C41 C42 106.0(13) . . . . ?
N5 C44 C41 C40 -70.8(17) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
N1 C8 C5 C6 81.4(13) . . . . ?
N1 C8 C5 C4 -102.5(12) . . . . ?
N1 C13 C12 C11 0.2(18) . . . . ?
O23 C67 N20 C73 -175.4(12) . . . . ?
O23 C67 N20 C68 -6(2) . . . . ?
O23 C67 N19 C74 174.1(12) . . . . ?
O23 C67 N19 C66 3(2) . . . . ?
O21 C61 N13 C77 178.9(12) . . . . ?
O21 C61 N13 C60 16(2) . . . . ?
N8 C56 N9 C73 88.7(15) . . . . ?
N8 C56 N9 C57 -116.1(13) . . . . ?
N8 C72 N21 C69 102.4(16) . . . . ?
N8 C72 N21 C68 -81.9(19) . . . . ?
N22 C71 C72 N8 -112.1(11) . . . . ?
N22 C71 C72 N21 9.8(14) . . . . ?
N22 C69 N21 C72 9.7(14) . . . . ?
N22 C69 N21 C68 -166.0(12) . . . . ?
N14 C61 N13 C77 -2.4(14) . . . . ?
N14 C61 N13 C60 -165.5(11) . . . . ?
N14 C78 C77 N16 -112.2(10) . . . . ?
N14 C78 C77 N13 7.0(13) . . . . ?
N6 C52 C51 C50 -4(2) . . . . ?
N6 C53 C54 C50 -1(2) . . . . ?
O19 C57 N10 C74 -171.2(12) . . . . ?
O19 C57 N10 C58 -10(2) . . . . ?
O19 C57 N9 C73 171.2(12) . . . . ?
O19 C57 N9 C56 14(2) . . . . ?
N7 C71 C72 N8 7.5(14) . . . . ?
N7 C71 C72 N21 129.4(11) . . . . ?
C37 C38 C43 C42 -179.8(11) . . . . ?
C37 C38 C39 C40 178.8(12) . . . . ?
C97 N26 C83 O28 -176.5(10) . . . . ?
C97 N26 C83 N25 6.4(11) . . . . ?
C97 N26 C84 N27 -86.8(11) . . . . ?
C97 N33 C92 N34 -4.5(12) . . . . ?
C97 N33 C92 O32 175.8(11) . . . . ?
C97 N33 C91 N32 77.4(12) . . . . ?
C95 N28 C85 O29 -172.0(9) . . . . ?
C95 N28 C85 N27 4.8(11) . . . . ?
C95 N28 C86 N29 -84.1(12) . . . . ?
C95 N31 C90 N32 -1.1(12) . . . . ?
C95 N31 C90 O31 175.9(10) . . . . ?
C95 N31 C89 N38 83.3(13) . . . . ?
C99 N35 C94 N36 4.9(14) . . . . ?
C99 N35 C94 O33 -176.1(12) . . . . ?
C99 N24 C82 N25 82.7(13) . . . 7_476 ?
C99 N24 C81 O27 173.7(11) . . . . ?
C99 N24 C81 N23 -2.8(13) . . . . ?
C1 C2 C7 C6 -177.9(10) . . . . ?
C1 C2 C3 C4 178.4(11) . . . . ?
O20 C59 N12 C60 -18(2) . . . . ?
O20 C59 N12 C76 -176.1(12) . . . . ?
O20 C59 N11 C75 176.8(12) . . . . ?
O20 C59 N11 C58 3(2) . . . . ?
N31 C95 C96 N32 2.5(10) . . . . ?
N31 C95 C96 N27 122.2(8) . . . . ?
N15 C78 C77 N16 7.5(13) . . . . ?
N15 C78 C77 N13 126.7(11) . . . . ?
C25 C20 C21 C22 0.4(15) . . . . ?
C25 C24 C23 C22 1.9(17) . . . . ?
C25 C24 C23 C26 178.0(11) . . . . ?
C20 C25 C24 C23 -4.5(18) . . . . ?
C20 C21 C22 C23 -3.0(16) . . . . ?
C7 C6 C5 C4 2.0(16) . . . . ?
C7 C6 C5 C8 178.1(10) . . . . ?
C7 C2 C3 C4 0.8(17) . . . . ?
C98 N34 C92 N33 2.6(13) . . . . ?
C98 N34 C92 O32 -177.7(12) . . . . ?
C98 N34 C93 N35 -79.6(14) . . . 7_476 ?
C98 N25 C83 N26 -8.7(12) . . . . ?
C98 N25 C83 O28 174.4(11) . . . . ?
C90 N32 C96 N27 -114.8(9) . . . . ?
C90 N32 C96 C95 -3.4(10) . . . . ?
C90 N32 C91 N33 120.9(10) . . . . ?
C90 N31 C89 N38 -109.5(11) . . . . ?
O24 C65 N17 C64 23(2) . . . . ?
O24 C65 N17 C76 175.7(14) . . . . ?
O24 C65 N18 C66 -16(2) . . . . ?
O24 C65 N18 C75 -176.5(14) . . . . ?
C50 C47 C48 C49 -178.6(11) . . . . ?
C52 N6 C53 C54 -2(2) . . . . ?
O22 C69 N21 C72 -175.0(12) . . . . ?
O22 C69 N21 C68 9(2) . . . . ?
C80 N37 C79 N38 -172.0(9) . . . . ?
C80 N37 C79 O26 7.7(17) . . . . ?
C80 N37 C102 N30 -81.9(13) . . . . ?
C80 N37 C102 C101 168.8(9) . . . . ?
C80 N23 C81 N24 167.3(10) . . . . ?
C80 N23 C81 O27 -9.2(19) . . . . ?
C80 N23 C100 N36 82.2(13) . . . . ?
C80 N23 C100 C99 -165.2(10) . . . . ?
C27 N3 C31 C30 1.2(18) . . . . ?
C27 N3 C26 C23 132.5(11) . . . . ?
C42 C41 C40 C39 -1(2) . . . . ?
C46 C47 C48 C49 2.6(17) . . . . ?
C43 C38 C39 C40 -1(2) . . . . ?
C43 C42 C41 C44 -176.9(12) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C101 N38 C79 O26 -174.3(10) . . . . ?
C101 N38 C79 N37 5.5(12) . . . . ?
C101 N38 C89 N31 -84.1(12) . . . . ?
C101 N29 C87 O30 173.7(11) . . . . ?
C101 N29 C87 N30 2.1(12) . . . . ?
C101 N29 C86 N28 81.9(12) . . . . ?
C96 N32 C90 O31 -174.1(10) . . . . ?
C96 N32 C90 N31 2.9(11) . . . . ?
C96 N32 C91 N33 -83.5(12) . . . . ?
C96 N27 C85 O29 173.3(10) . . . . ?
C96 N27 C85 N28 -3.5(11) . . . . ?
C96 N27 C84 N26 77.4(12) . . . . ?
C96 C95 N31 C90 -1.0(11) . . . . ?
C96 C95 N31 C89 167.3(9) . . . . ?
C49 N5 C44 C41 -81.9(13) . . . . ?
C49 N5 C45 C46 1.4(18) . . . . ?
C53 N6 C52 C51 5(2) . . . . ?
C54 C50 C47 C46 131.9(13) . . . . ?
C54 C50 C47 C48 -46.9(18) . . . . ?
C54 C50 C51 C52 1.1(18) . . . . ?
C83 N26 C97 N33 -114.7(9) . . . . ?
C83 N26 C97 C98 -1.8(10) . . . . ?
C83 N26 C84 N27 123.4(10) . . . . ?
C83 N25 C98 N34 120.5(10) . . . . ?
C83 N25 C98 C97 7.4(11) . . . . ?
C31 N3 C27 C28 -2.2(18) . . . . ?
C31 N3 C26 C23 -52.8(14) . . . . ?
C82 N24 C99 N35 -79.7(13) . . . . ?
C82 N24 C99 C100 170.6(10) . . . . ?
C82 N24 C81 O27 6.1(18) . . . . ?
C82 N24 C81 N23 -170.4(10) . . . . ?
C82 N25 C98 N34 -87.2(12) 7_476 . . . ?
C82 N25 C98 C97 159.6(9) 7_476 . . . ?
C82 N25 C83 N26 -161.3(9) 7_476 . . . ?
C82 N25 C83 O28 21.9(17) 7_476 . . . ?
C21 C22 C23 C24 1.8(16) . . . . ?
C21 C22 C23 C26 -174.4(10) . . . . ?
C85 N28 C95 N31 -118.2(9) . . . . ?
C85 N28 C95 C96 -4.1(10) . . . . ?
C85 N28 C86 N29 116.6(10) . . . . ?
C85 N27 C96 N32 111.9(9) . . . . ?
C85 N27 C96 C95 0.8(11) . . . . ?
C85 N27 C84 N26 -116.3(10) . . . . ?
C28 C29 C30 C31 -6(2) . . . . ?
C28 C29 C32 C33 24.4(18) . . . . ?
C28 C29 C32 C36 -159.3(13) . . . . ?
C55 N8 C56 N9 121.3(12) . . . . ?
C55 N8 C72 C71 -9.3(14) . . . . ?
C55 N8 C72 N21 -124.3(15) . . . . ?
C55 N7 C71 N22 109.0(13) . . . . ?
C55 N7 C71 C72 -3.8(14) . . . . ?
C55 N7 C62 N15 -112.3(13) . . . 5_476 ?
C9 N1 C8 C5 131.1(12) . . . . ?
C9 N1 C13 C12 1.9(18) . . . . ?
C47 C50 C54 C53 -174.7(13) . . . . ?
C47 C50 C51 C52 177.1(11) . . . . ?
C47 C46 C45 N5 -0.3(19) . . . . ?
C79 N38 C101 N29 -116.3(10) . . . . ?
C79 N38 C101 C102 -4.3(11) . . . . ?
C79 N38 C89 N31 118.6(10) . . . . ?
C79 N37 C80 N23 -111.8(12) . . . . ?
C79 N37 C102 N30 110.8(10) . . . . ?
C79 N37 C102 C101 1.6(12) . . . . ?
C11 C14 C15 C16 175.7(12) . . . . ?
C11 C14 C18 C17 -175.2(14) . . . . ?
C81 N24 C99 N35 112.8(10) . . . . ?
C81 N24 C99 C100 3.1(12) . . . . ?
C81 N24 C82 N25 -111.0(12) . . . 7_476 ?
C81 N23 C80 N37 113.0(12) . . . . ?
C81 N23 C100 N36 -111.8(11) . . . . ?
C81 N23 C100 C99 0.7(13) . . . . ?
C44 N5 C49 C48 172.5(10) . . . . ?
C44 N5 C45 C46 -171.8(10) . . . . ?
C44 C41 C40 C39 175.8(13) . . . . ?
C8 N1 C9 C10 175.9(13) . . . . ?
C8 N1 C13 C12 -175.1(10) . . . . ?
C13 N1 C9 C10 -1(2) . . . . ?
C13 N1 C8 C5 -51.8(14) . . . . ?
C87 N29 C101 N38 107.3(10) . . . . ?
C87 N29 C101 C102 -3.2(11) . . . . ?
C87 N29 C86 N28 -109.2(11) . . . . ?
C87 N30 C102 N37 -113.5(10) . . . . ?
C87 N30 C102 C101 -1.9(11) . . . . ?
C87 N30 C88 N36 114.5(12) . . . . ?
C92 N33 C97 N26 118.0(10) . . . . ?
C92 N33 C97 C98 4.4(11) . . . . ?
C92 N33 C91 N32 -126.7(10) . . . . ?
C92 N34 C98 N25 -111.7(11) . . . . ?
C92 N34 C98 C97 0.1(12) . . . . ?
C92 N34 C93 N35 112.2(12) . . . 7_476 ?
C45 N5 C49 C48 -0.4(18) . . . . ?
C45 N5 C44 C41 91.3(13) . . . . ?
C45 C46 C47 C50 179.4(11) . . . . ?
C45 C46 C47 C48 -1.7(18) . . . . ?
C51 C50 C54 C53 1(2) . . . . ?
C51 C50 C47 C46 -43.8(16) . . . . ?
C51 C50 C47 C48 137.4(12) . . . . ?
C3 C2 C7 C6 -0.3(17) . . . . ?
C3 C4 C5 C6 -1.6(17) . . . . ?
C3 C4 C5 C8 -177.7(10) . . . . ?
C30 C29 C28 C27 5.2(19) . . . . ?
C30 C29 C32 C33 -153.4(13) . . . . ?
C30 C29 C32 C36 22.8(19) . . . . ?
C91 N32 C90 O31 -15.9(16) . . . . ?
C91 N32 C90 N31 161.1(9) . . . . ?
C91 N32 C96 N27 87.6(11) . . . . ?
C91 N32 C96 C95 -161.0(8) . . . . ?
C91 N33 C97 N26 -83.8(12) . . . . ?
C91 N33 C97 C98 162.6(9) . . . . ?
C91 N33 C92 N34 -162.7(10) . . . . ?
C91 N33 C92 O32 17.6(18) . . . . ?
C24 C25 C20 C19 -172.1(10) . . . . ?
C24 C25 C20 C21 3.3(16) . . . . ?
C12 C11 C10 C9 4(2) . . . . ?
C12 C11 C14 C15 -158.2(12) . . . . ?
C12 C11 C14 C18 19.1(19) . . . . ?
N16 C77 N13 C61 107.8(14) . . . . ?
N16 C77 N13 C60 -89.1(16) . . . . ?
N16 C64 N17 C65 -127.1(14) . . . . ?
N16 C64 N17 C76 83.5(18) . . . . ?
C63 N15 C78 N14 110.6(15) . . . . ?
C63 N15 C78 C77 -1.2(15) . . . . ?
C63 N16 C77 C78 -11.9(14) . . . . ?
C63 N16 C77 N13 -124.3(14) . . . . ?
C63 N16 C64 N17 132.5(13) . . . . ?
C94 N35 C99 N24 -112.2(11) . . . . ?
C94 N35 C99 C100 -2.5(12) . . . . ?
C94 N36 C100 N23 116.3(11) . . . . ?
C94 N36 C100 C99 3.7(13) . . . . ?
C94 N36 C88 N30 -117.2(13) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C41 C40 C39 C38 2(2) . . . . ?
C73 C74 N10 C57 -3.8(14) . . . . ?
C73 C74 N10 C58 -164.0(13) . . . . ?
C73 C74 N19 C66 176.3(12) . . . . ?
C73 C74 N19 C67 4.9(13) . . . . ?
C73 N20 C68 N21 -77.7(19) . . . . ?
C61 N14 C78 N15 -122.2(13) . . . . ?
C61 N14 C78 C77 -9.2(13) . . . . ?
C61 N14 C70 N22 127.8(12) . . . 5_476 ?
C71 N22 C69 O22 -178.3(12) . . . . ?
C71 N22 C69 N21 -3.0(14) . . . . ?
C71 N7 C55 O18 177.9(10) . . . . ?
C71 N7 C55 N8 -1.8(13) . . . . ?
C71 N7 C62 N15 75.1(17) . . . 5_476 ?
C71 C72 N21 C69 -12.2(14) . . . . ?
C71 C72 N21 C68 163.5(12) . . . . ?
C59 N12 C76 C75 -3.2(14) . . . . ?
C59 N12 C76 N17 -116.0(14) . . . . ?
C78 N14 C61 O21 -173.8(12) . . . . ?
C78 N14 C61 N13 7.6(14) . . . . ?
C78 N14 C70 N22 -78.0(17) . . . 5_476 ?
C78 N15 C63 O25 177.7(14) . . . . ?
C78 N15 C63 N16 -6.2(16) . . . . ?
C78 C77 N13 C61 -3.1(14) . . . . ?
C78 C77 N13 C60 160.0(11) . . . . ?
C77 N16 C63 O25 -172.2(15) . . . . ?
C77 N16 C63 N15 11.7(16) . . . . ?
C77 N16 C64 N17 -80.8(16) . . . . ?
C84 N26 C97 N33 92.3(10) . . . . ?
C84 N26 C97 C98 -154.7(9) . . . . ?
C84 N26 C83 O28 -23.9(15) . . . . ?
C84 N26 C83 N25 159.1(9) . . . . ?
C84 N27 C96 N32 -80.4(11) . . . . ?
C84 N27 C96 C95 168.5(8) . . . . ?
C84 N27 C85 O29 5.7(16) . . . . ?
C84 N27 C85 N28 -171.0(9) . . . . ?
C70 N22 C71 N7 85.8(16) 5_476 . . . ?
C70 N22 C71 C72 -161.8(12) 5_476 . . . ?
C70 N22 C69 O22 -21(2) 5_476 . . . ?
C70 N22 C69 N21 154.6(12) 5_476 . . . ?
C70 N14 C61 O21 -17(2) . . . . ?
C70 N14 C61 N13 164.7(12) . . . . ?
C70 N14 C78 N15 82.5(16) . . . . ?
C70 N14 C78 C77 -164.4(12) . . . . ?
C100 N36 C94 N35 -5.3(14) . . . . ?
C100 N36 C94 O33 175.6(12) . . . . ?
C100 N36 C88 N30 83.1(15) . . . . ?
C100 N23 C80 N37 -82.5(14) . . . . ?
C100 N23 C81 N24 1.2(13) . . . . ?
C100 N23 C81 O27 -175.3(12) . . . . ?
C102 N37 C80 N23 81.9(14) . . . . ?
C102 N37 C79 N38 -4.3(12) . . . . ?
C102 N37 C79 O26 175.5(11) . . . . ?
C102 N30 C87 N29 0.0(12) . . . . ?
C102 N30 C87 O30 -172.0(10) . . . . ?
C102 N30 C88 N36 -82.8(14) . . . . ?
C74 C73 N20 C67 -1.7(13) . . . . ?
C74 C73 N20 C68 -170.7(13) . . . . ?
C74 C73 N9 C57 4.1(14) . . . . ?
C74 C73 N9 C56 161.7(12) . . . . ?
C88 N36 C94 N35 -167.2(11) . . . . ?
C88 N36 C94 O33 14(2) . . . . ?
C88 N36 C100 N23 -82.1(14) . . . . ?
C88 N36 C100 C99 165.3(10) . . . . ?
C88 N30 C87 N29 164.2(9) . . . . ?
C88 N30 C87 O30 -7.8(17) . . . . ?
C88 N30 C102 N37 82.4(12) . . . . ?
C88 N30 C102 C101 -165.9(9) . . . . ?
C69 N22 C71 N7 -116.9(13) . . . . ?
C69 N22 C71 C72 -4.5(14) . . . . ?
C69 N21 C68 N20 -99.3(17) . . . . ?
C10 C11 C12 C13 -2.9(18) . . . . ?
C10 C11 C14 C15 17.6(19) . . . . ?
C10 C11 C14 C18 -165.0(15) . . . . ?
C65 N17 C76 C75 6.0(15) . . . . ?
C65 N17 C76 N12 119.1(14) . . . . ?
C62 N7 C55 O18 4.4(18) . . . . ?
C62 N7 C55 N8 -175.4(11) . . . . ?
C62 N7 C71 N22 -77.7(17) . . . . ?
C62 N7 C71 C72 169.5(12) . . . . ?
C62 N15 C63 O25 17(2) 5_476 . . . ?
C62 N15 C63 N16 -166.7(13) 5_476 . . . ?
C62 N15 C78 N14 -89.0(16) 5_476 . . . ?
C62 N15 C78 C77 159.3(13) 5_476 . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C64 N16 C63 N15 161.0(12) . . . . ?
C64 N16 C77 C78 -160.8(11) . . . . ?
C64 N16 C77 N13 86.8(16) . . . . ?
C64 N17 C76 C75 157.9(14) . . . . ?
C64 N17 C76 N12 -89.1(17) . . . . ?
C34 N4 C35 C36 3(3) . . . . ?
C34 C33 C32 C29 176.9(13) . . . . ?
C34 C33 C32 C36 0(2) . . . . ?
C39 C38 C43 C42 0(2) . . . . ?
C56 N8 C55 O18 -10.6(18) . . . . ?
C56 N8 C55 N7 169.1(10) . . . . ?
C56 N8 C72 C71 -171.2(11) . . . . ?
C56 N8 C72 N21 73.8(19) . . . . ?
C14 C11 C12 C13 173.3(11) . . . . ?
C14 C11 C10 C9 -172.5(13) . . . . ?
C14 C15 C16 N2 -1(2) . . . . ?
C67 N20 C68 N21 114.5(16) . . . . ?
C60 N12 C76 C75 -162.4(12) . . . . ?
C60 N12 C76 N17 84.7(16) . . . . ?
C26 N3 C27 C28 172.5(11) . . . . ?
C26 N3 C31 C30 -173.3(11) . . . . ?
C15 C14 C18 C17 2(2) . . . . ?
C15 C16 N2 C17 3(3) . . . . ?
C72 N8 C55 O18 -172.6(11) . . . . ?
C72 N8 C55 N7 7.1(14) . . . . ?
C72 N8 C56 N9 -78.8(15) . . . . ?
C72 N21 C68 N20 85.7(18) . . . . ?
C35 N4 C34 C33 1(3) . . . . ?
C35 C36 C32 C29 -173.6(13) . . . . ?
C35 C36 C32 C33 3(2) . . . . ?
C18 C14 C15 C16 -1.8(19) . . . . ?
C18 C17 N2 C16 -3(3) . . . . ?
N13 C60 N12 C59 121.8(14) . . . . ?
N13 C60 N12 C76 -82.3(17) . . . . ?
N12 C59 N11 C75 -3.8(15) . . . . ?
N12 C59 N11 C58 -177.4(11) . . . . ?
N12 C60 N13 C61 -114.0(14) . . . . ?
N12 C60 N13 C77 84.7(16) . . . . ?
N17 C65 N18 C66 168.2(13) . . . . ?
N17 C65 N18 C75 8.2(16) . . . . ?
N11 C59 N12 C60 162.5(13) . . . . ?
N11 C59 N12 C76 4.5(15) . . . . ?
N11 C75 N18 C66 82.8(17) . . . . ?
N11 C75 N18 C65 -116.2(15) . . . . ?
N11 C75 C76 N12 0.9(13) . . . . ?
N11 C75 C76 N17 120.2(11) . . . . ?
N11 C58 N10 C74 -90.2(16) . . . . ?
N11 C58 N10 C57 111.2(14) . . . . ?
N18 C66 N19 C74 82.8(18) . . . . ?
N18 C66 N19 C67 -106.9(16) . . . . ?
N18 C65 N17 C64 -162.1(13) . . . . ?
N18 C65 N17 C76 -8.9(16) . . . . ?
N18 C75 N11 C59 114.0(14) . . . . ?
N18 C75 N11 C58 -72.5(17) . . . . ?
N18 C75 C76 N12 -120.4(11) . . . . ?
N18 C75 C76 N17 -1.2(14) . . . . ?
N10 C74 N19 C66 -71.5(17) . . . . ?
N10 C74 N19 C67 117.1(13) . . . . ?
N10 C57 N9 C73 -6.6(14) . . . . ?
N10 C57 N9 C56 -164.2(12) . . . . ?
N10 C58 N11 C59 -110.5(15) . . . . ?
N10 C58 N11 C75 76.9(16) . . . . ?
N20 C73 C74 N10 -121.1(10) . . . . ?
N20 C73 C74 N19 -1.9(12) . . . . ?
N20 C73 N9 C57 117.4(13) . . . . ?
N20 C73 N9 C56 -85.0(16) . . . . ?
N20 C67 N19 C74 -6.2(15) . . . . ?
N20 C67 N19 C66 -177.6(12) . . . . ?
N19 C74 N10 C57 -115.9(13) . . . . ?
N19 C74 N10 C58 83.9(17) . . . . ?
N19 C66 N18 C65 109.7(17) . . . . ?
N19 C66 N18 C75 -91.8(17) . . . . ?
N19 C67 N20 C73 4.9(15) . . . . ?
N19 C67 N20 C68 174.1(13) . . . . ?
N9 C73 C74 N10 -0.2(13) . . . . ?
N9 C73 C74 N19 119.0(11) . . . . ?
N9 C73 N20 C67 -115.2(13) . . . . ?
N9 C73 N20 C68 75.8(17) . . . . ?
N9 C57 N10 C74 6.5(14) . . . . ?
N9 C57 N10 C58 167.9(12) . . . . ?
C76 C75 N11 C59 1.6(14) . . . . ?
C76 C75 N11 C58 175.1(12) . . . . ?
C76 C75 N18 C66 -165.1(13) . . . . ?
C76 C75 N18 C65 -4.2(15) . . . . ?
C32 C29 C28 C27 -172.7(11) . . . . ?
C32 C29 C30 C31 171.6(12) . . . . ?
C32 C33 C34 N4 -3(2) . . . . ?
C32 C36 C35 N4 -5(3) . . . . ?
C89 N38 C101 N29 84.7(12) . . . . ?
C89 N38 C101 C102 -163.3(9) . . . . ?
C89 N38 C79 O26 -15.2(16) . . . . ?
C89 N38 C79 N37 164.5(9) . . . . ?
C89 N31 C90 N32 -169.9(9) . . . . ?
C89 N31 C90 O31 7.1(17) . . . . ?
C86 N28 C95 N31 80.4(12) . . . . ?
C86 N28 C95 C96 -165.4(9) . . . . ?
C86 N28 C85 O29 -10.2(16) . . . . ?
C86 N28 C85 N27 166.6(9) . . . . ?
C86 N29 C101 N38 -82.9(12) . . . . ?
C86 N29 C101 C102 166.6(8) . . . . ?
C86 N29 C87 O30 4.0(16) . . . . ?
C86 N29 C87 N30 -167.6(9) . . . . ?
C93 N35 C99 N24 84.8(13) 7_476 . . . ?
C93 N35 C99 C100 -165.5(10) 7_476 . . . ?
C93 N35 C94 N36 168.2(10) 7_476 . . . ?
C93 N35 C94 O33 -13(2) 7_476 . . . ?
C93 N34 C98 N25 78.8(13) . . . . ?
C93 N34 C98 C97 -169.4(10) . . . . ?
C93 N34 C92 N33 172.1(10) . . . . ?
C93 N34 C92 O32 -8.2(19) . . . . ?
C5 C6 C7 C2 -1.1(17) . . . . ?
C5 C4 C3 C2 0.2(18) . . . . ?
N2 C17 C18 C14 0(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.919 0.250 1011.7 223.7 ?
2 0.000 -0.269 0.750 1011.7 224.1 ?
3 0.187 0.336 0.185 52.2 16.8 ?
4 0.187 0.664 0.685 52.2 20.3 ?
5 0.181 0.137 0.915 8.7 0.0 ?
6 0.181 0.863 0.415 8.7 0.0 ?
7 0.500 0.185 0.750 1011.7 224.1 ?
8 0.500 0.062 0.250 1011.7 223.7 ?
9 0.313 0.164 0.815 52.2 18.9 ?
10 0.313 0.836 0.315 52.2 15.4 ?
11 0.319 0.363 0.085 8.7 0.0 ?
12 0.319 0.637 0.585 8.7 0.0 ?
13 0.687 0.164 0.685 52.2 20.3 ?
14 0.687 0.836 0.185 52.2 16.8 ?
15 0.681 0.363 0.415 8.7 0.0 ?
16 0.681 0.637 0.915 8.7 0.0 ?
17 0.813 0.336 0.315 52.2 15.4 ?
18 0.813 0.664 0.815 52.2 18.9 ?
19 0.819 0.137 0.585 8.7 0.0 ?
20 0.819 0.863 0.085 8.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_310K_B2 
;
PROBLEM: D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_310K_B2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT973_U3bcbpy3CB8_310K_B2 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.74 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_310K_B2 
;
PROBLEM: Check Calcd Resid. Dens. 1.07Ang From O17 . 1.80 eA-3
Check Calcd Resid. Dens. 0.75Ang From O17 . 1.69 eA-3
Check Calcd Resid. Dens. 1.05Ang From O17 . 1.59 eA-3
RESPONSE: The residual electron density from O17 is low and is 
not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_320K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218708'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.041(3)
_cell_length_b                   17.1622(12)
_cell_length_c                   35.968(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.838(2)
_cell_angle_gamma                90
_cell_volume                     24722(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.011
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7681.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0918
_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            127884
_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         27.575
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      320.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17501
_reflns_number_total             28073
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.275
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28073
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+439.8535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          ?
_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), C98(H98), C97(H97), C99(H99), C102(H102), C101(H101),
 C73(H73), C78(H78), C100(H100), C71(H71), C74(H74), C75(H75), C77(H77),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C86(H86A,H86B), C93(H93A,H93B), C80(H80A,H80B), C91(H91A,
 H91B), C8(H8A,H8B), C26(H26A,H26B), C84(H84A,H84B), C88(H88A,H88B), C82(H82A,
 H82B), C56(H56A,H56B), C44(H44A,H44B), C70(H70A,H70B), C64(H64A,H64B),
 C60(H60A,H60B), C68(H68A,H68B), C62(H62A,H62B), C66(H66A,H66B), C58(H58A,H58B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C3(H3), C28(H28), C7(H7), C6(H6), C42(H42),
 C49(H49), C12(H12), C4(H4), C31(H31), C27(H27), C45(H45), C46(H46), C43(H43),
 C13(H13), C53(H53), C52(H52), C48(H48), C24(H24), C9(H9), C30(H30), C54(H54),
 C51(H51), C39(H39), C10(H10), C15(H15), C33(H33), C40(H40), C36(H36), C18(H18),
  C34(H34), C35(H35), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.83003(2) 0.13804(2) 0.34348(2) 0.03097(10) Uani 1 1 d . . . . .
U2 U 0.84331(2) -0.06671(2) 0.29199(2) 0.03215(10) Uani 1 1 d . . . . .
U3 U 0.90925(2) 0.08037(2) 0.36311(2) 0.05012(13) Uani 1 1 d . . . . .
O7 O 0.85631(16) 0.0428(4) 0.3332(3) 0.0426(18) Uani 1 1 d . . . . .
O10 O 0.84082(17) 0.2524(4) 0.3889(2) 0.0426(17) Uani 1 1 d . . . . .
O8 O 0.88738(16) 0.1640(4) 0.3885(3) 0.0428(18) Uani 1 1 d . . . . .
O14 O 0.81305(18) -0.1845(4) 0.2420(3) 0.0446(18) Uani 1 1 d . . . . .
O13 O 0.79304(18) -0.0626(4) 0.2834(3) 0.0455(18) Uani 1 1 d . . . . .
O15 O 0.85959(19) -0.1495(4) 0.2518(3) 0.0475(19) Uani 1 1 d . . . . .
O18 O 0.95149(19) 0.1849(5) 0.4062(3) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.82570(19) 0.1947(4) 0.2989(2) 0.0420(17) Uani 1 1 d . . . . .
O12 O 0.78190(17) 0.0619(4) 0.2828(3) 0.0435(17) Uani 1 1 d . . . . .
O3 O 0.86043(18) -0.1291(4) 0.3405(3) 0.0508(19) Uani 1 1 d . . . . .
O1 O 0.83094(19) 0.0832(4) 0.3863(3) 0.0474(18) Uani 1 1 d . . . . .
O6 O 0.8944(2) 0.1372(5) 0.3131(3) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.89667(19) -0.0337(4) 0.3191(3) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.8236(2) -0.0113(4) 0.2414(3) 0.0496(19) Uani 1 1 d . . . . .
O5 O 0.9275(2) 0.0252(5) 0.4146(3) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.77555(19) 0.1962(6) 0.3160(3) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.778827 0.240927 0.328907 0.097 Uiso 1 1 d R U . . .
H16B H 0.766384 0.168926 0.325620 0.097 Uiso 1 1 d R U . . .
N3 N 0.6127(2) -0.0909(5) 0.1322(3) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.77090(19) -0.0070(4) 0.2715(3) 0.0192(16) Uani 1 1 d . U . . .
N35 N 0.6133(2) 0.6020(6) 0.3485(3) 0.050(2) Uani 1 1 d . . . . .
N33 N 0.8336(2) 0.7724(5) 0.7010(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.8174(3) -0.4365(6) 0.0875(4) 0.053(3) Uani 1 1 d . . . . .
N26 N 0.7952(2) 0.8812(5) 0.6747(3) 0.039(2) Uani 1 1 d . . . . .
O30 O 0.6324(2) 0.7346(5) 0.5002(3) 0.063(2) Uani 1 1 d . . . . .
N28 N 0.7079(2) 0.7221(5) 0.6260(3) 0.0390(19) Uani 1 1 d . . . . .
N38 N 0.7000(2) 0.5381(5) 0.5841(3) 0.0368(19) Uani 1 1 d . . . . .
O23 O 1.0608(2) 0.4522(6) 0.3873(4) 0.077(3) Uani 1 1 d . . . . .
O29 O 0.70003(19) 0.8518(4) 0.6038(3) 0.051(2) Uani 1 1 d . . . . .
O31 O 0.7916(2) 0.5729(4) 0.6571(3) 0.059(2) Uani 1 1 d . . . . .
O11 O 0.8844(2) 0.2176(5) 0.4593(3) 0.074(3) Uani 1 1 d . . . . .
C23 C 0.6716(2) -0.0747(6) 0.2034(3) 0.037(2) Uani 1 1 d . . . . .
N34 N 0.8674(2) 0.8434(6) 0.6937(4) 0.051(2) Uani 1 1 d . . . . .
N37 N 0.6672(2) 0.4891(5) 0.5133(3) 0.046(2) Uani 1 1 d . . . . .
N32 N 0.7887(2) 0.6908(5) 0.6851(3) 0.039(2) Uani 1 1 d . . . . .
N25 N 0.8273(2) 0.9492(5) 0.6633(3) 0.046(2) Uani 1 1 d . . . . .
O32 O 0.8681(2) 0.7086(5) 0.6881(3) 0.066(2) Uani 1 1 d . . . . .
N24 N 0.6511(2) 0.4917(5) 0.3748(3) 0.047(2) Uani 1 1 d . . . . .
N31 N 0.7447(2) 0.6107(5) 0.6497(3) 0.042(2) Uani 1 1 d . . . . .
O33 O 0.6041(2) 0.7102(6) 0.3783(3) 0.070(3) Uani 1 1 d . . . . .
N1 N 0.8387(2) 0.5886(5) 0.5076(3) 0.043(2) Uani 1 1 d . . . . .
O20 O 0.8900(2) 0.5499(6) 0.2980(3) 0.072(3) Uani 1 1 d . . . . .
N29 N 0.6621(2) 0.6481(5) 0.5602(3) 0.042(2) Uani 1 1 d . . . . .
O26 O 0.7235(2) 0.4546(5) 0.5601(3) 0.057(2) Uani 1 1 d . . . . .
C22 C 0.6928(3) -0.1193(6) 0.1994(3) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.684764 -0.164640 0.181749 0.049 Uiso 1 1 calc R U . . .
O28 O 0.7715(2) 0.9795(5) 0.6198(3) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.7255(2) -0.0984(6) 0.2209(4) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.739606 -0.130223 0.218905 0.046 Uiso 1 1 calc R U . . .
O19 O 0.9189(2) 0.3491(6) 0.3124(3) 0.070(3) Uani 1 1 d . . . . .
O21 O 0.8904(2) 0.6752(6) 0.3863(4) 0.088(3) Uani 1 1 d . . . . .
O27 O 0.6958(2) 0.4315(5) 0.4405(3) 0.068(2) Uani 1 1 d . . . . .
N27 N 0.7510(2) 0.8019(5) 0.6638(3) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.8349(2) -0.1960(6) 0.2353(3) 0.036(2) Uani 1 1 d . . . . .
N36 N 0.6136(2) 0.5865(6) 0.4098(3) 0.051(2) Uani 1 1 d . . . . .
O22 O 1.0818(2) 0.3372(6) 0.4851(4) 0.089(3) Uani 1 1 d . . . . .
N9 N 0.9690(3) 0.3057(7) 0.3315(4) 0.067(3) Uani 1 1 d . . . . .
N30 N 0.6322(2) 0.6034(6) 0.4889(3) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.7160(3) 0.0168(7) 0.2492(4) 0.044(3) Uani 1 1 d . . . . .
H25 H 0.723624 0.063960 0.265076 0.053 Uiso 1 1 calc R U . . .
N14 N 0.9274(2) 0.7762(6) 0.4318(4) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.7371(2) -0.0286(5) 0.2458(3) 0.032(2) Uani 1 1 d . . . . .
N23 N 0.6497(2) 0.4737(5) 0.4345(3) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.8619(3) 0.4940(6) 0.4797(4) 0.037(2) Uani 1 1 d . . . . .
C96 C 0.7644(3) 0.7295(6) 0.6895(4) 0.041(2) Uani 1 1 d . . . . .
H96 H 0.773165 0.735811 0.722111 0.049 Uiso 1 1 calc R U . . .
O24 O 1.0341(2) 0.6468(7) 0.3895(4) 0.084(3) Uani 1 1 d . . . . .
N22 N 1.0600(3) 0.2236(6) 0.4937(5) 0.067(3) Uani 1 1 d . . . . .
C95 C 0.7350(3) 0.6754(6) 0.6640(4) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.729378 0.658000 0.684460 0.047 Uiso 1 1 calc R U . . .
C98 C 0.8512(3) 0.9005(6) 0.7036(4) 0.041(2) Uani 1 1 d . . . . .
H98 H 0.867121 0.931405 0.731414 0.050 Uiso 1 1 calc R U . . .
N7 N 1.0071(2) 0.1599(6) 0.4602(4) 0.059(3) Uani 1 1 d . . . . .
C1 C 0.8629(3) 0.2653(7) 0.4323(4) 0.048(3) Uani 1 1 d . . . . .
C97 C 0.8285(2) 0.8517(6) 0.7089(3) 0.036(2) Uani 1 1 d . . . . .
H97 H 0.834646 0.857373 0.740295 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5330(3) -0.0450(7) -0.0084(4) 0.048(3) Uani 1 1 d . . . . .
C89 C 0.7275(3) 0.5369(6) 0.6333(4) 0.045(3) Uani 1 1 d . . . . .
H89A H 0.719017 0.523630 0.650644 0.054 Uiso 1 1 calc R U . . .
H89B H 0.743259 0.496736 0.639134 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8621(3) 0.3444(6) 0.4488(4) 0.039(2) Uani 1 1 d . . . . .
C79 C 0.6995(3) 0.4903(6) 0.5529(4) 0.042(2) Uani 1 1 d . . . . .
C99 C 0.6186(3) 0.5194(7) 0.3573(4) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.601001 0.489051 0.330328 0.060 Uiso 1 1 calc R U . . .
N13 N 0.9211(3) 0.7389(7) 0.3670(5) 0.072(3) Uani 1 1 d . . . . .
C3 C 0.8867(3) 0.3681(7) 0.4945(4) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.903328 0.333145 0.515212 0.056 Uiso 1 1 calc R U . . .
N18 N 0.9883(3) 0.5903(7) 0.3229(4) 0.071(3) Uani 1 1 d . . . . .
O17 O 0.9650(3) 0.0357(7) 0.3715(4) 0.097(3) Uani 1 1 d . U . . .
H17A H 0.977257 0.075558 0.378145 0.146 Uiso 1 1 d R U . . .
H17B H 0.959327 0.021408 0.345005 0.146 Uiso 1 1 d R U . . .
N6 N 0.7699(3) -0.2569(7) -0.1187(4) 0.061(3) Uani 1 1 d . . . . .
C28 C 0.5676(3) -0.1372(7) 0.0583(4) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.553866 -0.178046 0.039449 0.069 Uiso 1 1 calc R U . . .
C90 C 0.7766(3) 0.6198(6) 0.6632(4) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.8333(3) -0.2678(6) 0.2087(3) 0.041(2) Uani 1 1 d . . . . .
N16 N 0.9785(3) 0.7791(7) 0.4057(5) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.8381(3) 0.3973(6) 0.4188(4) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.821927 0.382821 0.388143 0.049 Uiso 1 1 calc R U . . .
C87 C 0.6429(3) 0.6701(6) 0.5161(4) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.8373(3) 0.4725(6) 0.4330(4) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.820920 0.507672 0.412112 0.057 Uiso 1 1 calc R U . . .
C42 C 0.8083(3) -0.3880(6) 0.1707(5) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.791603 -0.425144 0.160069 0.066 Uiso 1 1 calc R U . . .
N8 N 0.9903(2) 0.2094(7) 0.3932(5) 0.066(3) Uani 1 1 d . . . . .
C49 C 0.7852(3) -0.4257(7) 0.0547(5) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.770146 -0.442193 0.060182 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7848(3) 0.5888(7) 0.4875(4) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.762401 0.575611 0.465875 0.059 Uiso 1 1 calc R U . . .
N11 N 0.9297(3) 0.5499(7) 0.2852(4) 0.068(3) Uani 1 1 d . . . . .
C86 C 0.6725(2) 0.7013(7) 0.5980(4) 0.045(3) Uani 1 1 d . . . . .
H86A H 0.667866 0.677602 0.618103 0.054 Uiso 1 1 calc R U . . .
H86B H 0.659292 0.748561 0.585282 0.054 Uiso 1 1 calc R U . . .
C83 C 0.7964(3) 0.9418(6) 0.6502(4) 0.044(3) Uani 1 1 d . . . . .
N19 N 1.0053(3) 0.4572(7) 0.3240(4) 0.067(3) Uani 1 1 d . . . . .
C4 C 0.8868(3) 0.4408(6) 0.5094(4) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.903672 0.455202 0.539833 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7948(3) 0.6259(6) 0.5277(4) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.6088(3) -0.0192(6) 0.1148(4) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.623019 0.020859 0.133931 0.063 Uiso 1 1 calc R U . . .
C93 C 0.6047(3) 0.6377(8) 0.3064(4) 0.055(3) Uani 1 1 d . . . . .
H93A H 0.590007 0.602724 0.280658 0.066 Uiso 1 1 calc R U . . .
H93B H 0.592250 0.685107 0.301018 0.066 Uiso 1 1 calc R U . . .
N21 N 1.0456(3) 0.2572(7) 0.4240(6) 0.079(4) Uani 1 1 d . . . . .
C27 C 0.5931(3) -0.1495(6) 0.1046(4) 0.052(3) Uani 1 1 d . . . . .
H27 H 0.596752 -0.199473 0.116814 0.063 Uiso 1 1 calc R U . . .
C94 C 0.6100(3) 0.6409(8) 0.3786(4) 0.054(3) Uani 1 1 d . . . . .
N20 N 1.0251(3) 0.3445(7) 0.3602(4) 0.070(3) Uani 1 1 d . . . . .
C45 C 0.8400(3) -0.4151(8) 0.0810(4) 0.054(3) Uani 1 1 d . . . . .
H45 H 0.862596 -0.424427 0.103864 0.065 Uiso 1 1 calc R U . . .
N17 N 0.9807(3) 0.6944(8) 0.3531(4) 0.077(4) Uani 1 1 d . . . . .
C85 C 0.7186(3) 0.7966(6) 0.6288(4) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.8296(3) -0.3791(8) 0.0403(4) 0.057(3) Uani 1 1 d . . . . .
H46 H 0.845492 -0.363974 0.036030 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7859(3) -0.3263(7) -0.0374(4) 0.049(3) Uani 1 1 d . . . . .
C81 C 0.6689(3) 0.4627(6) 0.4193(4) 0.048(3) Uani 1 1 d . . . . .
C61 C 0.9108(3) 0.7249(8) 0.3944(5) 0.064(4) Uani 1 1 d . . . . .
O25 O 1.0307(2) 0.8001(7) 0.4751(4) 0.098(4) Uani 1 1 d . . . . .
C43 C 0.8097(3) -0.3228(6) 0.1950(4) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.794452 -0.317018 0.201631 0.055 Uiso 1 1 calc R U . . .
C80 C 0.6574(4) 0.4359(6) 0.4754(4) 0.057(3) Uani 1 1 d . . . . .
H80A H 0.675342 0.398953 0.486209 0.069 Uiso 1 1 calc R U . . .
H80B H 0.637962 0.406687 0.467249 0.069 Uiso 1 1 calc R U . . .
N15 N 0.9816(3) 0.8318(7) 0.4641(5) 0.078(4) Uani 1 1 d . . . . .
C102 C 0.6452(3) 0.5314(6) 0.5172(4) 0.044(3) Uani 1 1 d . . . . .
H102 H 0.627201 0.498504 0.511871 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7959(3) -0.3645(6) 0.0050(4) 0.048(3) Uani 1 1 d . . . . .
C91 C 0.8239(3) 0.7065(6) 0.7145(4) 0.046(3) Uani 1 1 d . . . . .
H91A H 0.831004 0.714663 0.745947 0.055 Uiso 1 1 calc R U . . .
H91B H 0.835489 0.660940 0.714875 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8070(3) 0.5706(7) 0.4784(4) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.799445 0.544913 0.450899 0.062 Uiso 1 1 calc R U . . .
C55 C 0.9801(3) 0.1856(7) 0.4186(5) 0.062(4) Uani 1 1 d . . . . .
C92 C 0.8577(3) 0.7693(7) 0.6937(4) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.5627(3) -0.0627(7) 0.0404(4) 0.047(3) Uani 1 1 d . . . . .
C101 C 0.6673(3) 0.5651(6) 0.5673(4) 0.044(3) Uani 1 1 d . . . . .
H101 H 0.660639 0.544970 0.586098 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8629(3) 0.5766(6) 0.4965(5) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.885342 0.587334 0.524130 0.060 Uiso 1 1 calc R U . . .
H8B H 0.858011 0.613528 0.472766 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7531(3) -0.3203(9) -0.1201(5) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.736119 -0.341241 -0.148820 0.077 Uiso 1 1 calc R U . . .
C52 C 0.7931(4) -0.2295(8) -0.0775(6) 0.067(4) Uani 1 1 d . . . . .
H52 H 0.803684 -0.184115 -0.076388 0.080 Uiso 1 1 calc R U . . .
N10 N 0.9490(3) 0.4191(7) 0.2940(4) 0.061(3) Uani 1 1 d . . . . .
C48 C 0.7730(3) -0.3907(7) 0.0125(5) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.750158 -0.384870 -0.010185 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7711(4) 0.6532(8) 0.5363(5) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.6362(3) -0.1045(7) 0.1824(4) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.637218 -0.159960 0.188341 0.061 Uiso 1 1 calc R U . . .
H26B H 0.627992 -0.078770 0.197745 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6834(3) -0.0065(7) 0.2292(4) 0.053(3) Uani 1 1 d . . . . .
H24 H 0.669669 0.023108 0.233172 0.063 Uiso 1 1 calc R U . . .
N12 N 0.9226(3) 0.6545(7) 0.3150(4) 0.071(3) Uani 1 1 d . . . . .
C59 C 0.9125(3) 0.5822(8) 0.2996(5) 0.059(3) Uani 1 1 d . . . . .
C9 C 0.8498(3) 0.6222(8) 0.5477(5) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.872337 0.634097 0.568442 0.078 Uiso 1 1 calc R U . . .
C73 C 0.9915(3) 0.3261(9) 0.3209(5) 0.067(4) Uani 1 1 d . . . . .
H73 H 0.991479 0.286301 0.301282 0.081 Uiso 1 1 calc R U . . .
C78 C 0.9468(3) 0.8324(7) 0.4264(6) 0.073(4) Uani 1 1 d . . . . .
H78 H 0.937415 0.884981 0.420556 0.088 Uiso 1 1 calc R U . . .
C41 C 0.8321(3) -0.3970(7) 0.1626(4) 0.052(3) Uani 1 1 d . . . . .
C84 C 0.7691(3) 0.8743(6) 0.6807(4) 0.042(2) Uani 1 1 d . . . . .
H84A H 0.779041 0.879203 0.713510 0.050 Uiso 1 1 calc R U . . .
H84B H 0.753507 0.917055 0.664605 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5843(3) -0.0051(7) 0.0692(4) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.582174 0.044486 0.057271 0.071 Uiso 1 1 calc R U . . .
C88 C 0.6044(3) 0.6035(8) 0.4402(4) 0.053(3) Uani 1 1 d . . . . .
H88A H 0.593720 0.654238 0.432062 0.064 Uiso 1 1 calc R U . . .
H88B H 0.588153 0.565249 0.434810 0.064 Uiso 1 1 calc R U . . .
C69 C 1.0637(3) 0.2790(9) 0.4695(6) 0.073(4) Uani 1 1 d . . . . .
C54 C 0.7605(3) -0.3542(8) -0.0807(4) 0.061(3) Uani 1 1 d . . . . .
H54 H 0.748129 -0.396977 -0.083085 0.073 Uiso 1 1 calc R U . . .
C51 C 0.8031(4) -0.2599(7) -0.0368(5) 0.062(4) Uani 1 1 d . . . . .
H51 H 0.820870 -0.238255 -0.008916 0.075 Uiso 1 1 calc R U . . .
C82 C 0.8384(3) 1.0211(6) 0.6544(5) 0.053(3) Uani 1 1 d . . . . .
H82A H 0.820259 1.058575 0.639467 0.063 Uiso 1 1 calc R U . . .
H82B H 0.856823 1.043202 0.683728 0.063 Uiso 1 1 calc R U . . .
N4 N 0.4751(3) -0.0093(9) -0.0974(4) 0.080(4) Uani 1 1 d . . . . .
C56 C 0.9662(3) 0.2278(8) 0.3430(6) 0.068(4) Uani 1 1 d . . . . .
H56A H 0.969592 0.191705 0.325443 0.082 Uiso 1 1 calc R U . . .
H56B H 0.943690 0.219987 0.333551 0.082 Uiso 1 1 calc R U . . .
C100 C 0.6179(3) 0.5081(8) 0.3995(4) 0.054(3) Uani 1 1 d . . . . .
H100 H 0.599446 0.474263 0.391722 0.065 Uiso 1 1 calc R U . . .
C57 C 0.9427(3) 0.3574(8) 0.3129(5) 0.059(3) Uani 1 1 d . . . . .
C44 C 0.8299(4) -0.4652(7) 0.1349(5) 0.066(4) Uani 1 1 d . . . . .
H44A H 0.814600 -0.503839 0.132164 0.079 Uiso 1 1 calc R U . . .
H44B H 0.851632 -0.489229 0.150213 0.079 Uiso 1 1 calc R U . . .
C65 C 1.0043(4) 0.6444(10) 0.3577(6) 0.072(4) Uani 1 1 d . . . . .
C39 C 0.8568(3) -0.2763(8) 0.2010(4) 0.060(4) Uani 1 1 d . . . . .
H39 H 0.873295 -0.238839 0.211336 0.072 Uiso 1 1 calc R U . . .
C67 C 1.0331(4) 0.4198(9) 0.3599(5) 0.065(4) Uani 1 1 d . . . . .
C71 C 1.0373(3) 0.1637(8) 0.4631(6) 0.068(4) Uani 1 1 d . . . . .
H71 H 1.048358 0.112875 0.470642 0.082 Uiso 1 1 calc R U . . .
C63 C 1.0002(4) 0.8041(9) 0.4497(6) 0.075(4) Uani 1 1 d . . . . .
C70 C 0.9149(3) 0.7862(10) 0.4573(7) 0.096(6) Uani 1 1 d . . . . .
H70A H 0.897116 0.748729 0.446739 0.115 Uiso 1 1 calc R U . . .
H70B H 0.905334 0.837950 0.451511 0.115 Uiso 1 1 calc R U . . .
C10 C 0.8288(4) 0.6400(8) 0.5595(5) 0.071(4) Uani 1 1 d . . . . .
H10 H 0.837408 0.661171 0.588457 0.085 Uiso 1 1 calc R U . . .
C15 C 0.7799(4) 0.7110(9) 0.5690(5) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.801422 0.731123 0.588159 0.083 Uiso 1 1 calc R U . . .
C74 C 0.9781(4) 0.4039(9) 0.2949(5) 0.068(4) Uani 1 1 d . . . . .
H74 H 0.972114 0.400783 0.263552 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5043(3) -0.0921(8) -0.0312(5) 0.065(4) Uani 1 1 d . . . . .
H33 H 0.503920 -0.136498 -0.016715 0.078 Uiso 1 1 calc R U . . .
C64 C 0.9911(4) 0.7685(10) 0.3779(6) 0.087(5) Uani 1 1 d . . . . .
H64A H 0.982932 0.810768 0.355703 0.105 Uiso 1 1 calc R U . . .
H64B H 1.015270 0.771124 0.398354 0.105 Uiso 1 1 calc R U . . .
C40 C 0.8556(4) -0.3417(9) 0.1775(5) 0.072(4) Uani 1 1 d . . . . .
H40 H 0.871415 -0.347518 0.171908 0.086 Uiso 1 1 calc R U . . .
C60 C 0.9039(3) 0.7123(9) 0.3211(6) 0.081(5) Uani 1 1 d . . . . .
H60A H 0.898760 0.756508 0.300973 0.097 Uiso 1 1 calc R U . . .
H60B H 0.882870 0.689396 0.311363 0.097 Uiso 1 1 calc R U . . .
C75 C 0.9528(3) 0.6069(9) 0.2882(5) 0.071(4) Uani 1 1 d . . . . .
H75 H 0.947402 0.618578 0.257741 0.086 Uiso 1 1 calc R U . . .
C68 C 1.0490(4) 0.2917(11) 0.3906(7) 0.097(6) Uani 1 1 d . . . . .
H68A H 1.070569 0.317252 0.407422 0.117 Uiso 1 1 calc R U . . .
H68B H 1.049217 0.249979 0.372563 0.117 Uiso 1 1 calc R U . . .
C36 C 0.5321(3) 0.0178(10) -0.0318(5) 0.078(5) Uani 1 1 d . . . . .
H36 H 0.550799 0.049275 -0.019249 0.094 Uiso 1 1 calc R U . . .
N2 N 0.7232(4) 0.7130(10) 0.5462(6) 0.099(5) Uani 1 1 d . . . . .
C18 C 0.7399(5) 0.6268(9) 0.5120(7) 0.085(5) Uani 1 1 d . . . . .
H18 H 0.733156 0.588086 0.489961 0.103 Uiso 1 1 calc R U . . .
C34 C 0.4763(4) -0.0721(10) -0.0757(5) 0.077(4) Uani 1 1 d . . . . .
H34 H 0.457801 -0.104733 -0.090501 0.092 Uiso 1 1 calc R U . . .
C77 C 0.9446(3) 0.8018(8) 0.3850(5) 0.073(4) Uani 1 1 d . . . . .
H77 H 0.937171 0.842533 0.361603 0.087 Uiso 1 1 calc R U . . .
C72 C 1.0250(3) 0.1907(8) 0.4160(6) 0.081(5) Uani 1 1 d . . . . .
H72 H 1.027292 0.149594 0.399147 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5018(4) 0.0346(10) -0.0760(6) 0.083(5) Uani 1 1 d . . . . .
H35 H 0.500934 0.079979 -0.090867 0.099 Uiso 1 1 calc R U . . .
C76 C 0.9474(3) 0.6784(9) 0.3094(5) 0.077(5) Uani 1 1 d . . . . .
H76 H 0.939479 0.723202 0.288353 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7541(5) 0.7375(10) 0.5714(6) 0.088(6) Uani 1 1 d . . . . .
H16 H 0.759726 0.776126 0.593171 0.106 Uiso 1 1 calc R U . . .
C62 C 0.9955(4) 0.8763(8) 0.5054(6) 0.089(5) Uani 1 1 d . . . . .
H62A H 0.984424 0.926536 0.496945 0.107 Uiso 1 1 calc R U . . .
H62B H 1.018914 0.885634 0.519595 0.107 Uiso 1 1 calc R U . . .
C66 C 1.0053(4) 0.5407(11) 0.3124(6) 0.086(5) Uani 1 1 d . . . . .
H66A H 1.028180 0.558340 0.329350 0.104 Uiso 1 1 calc R U . . .
H66B H 0.995020 0.544800 0.279548 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7171(5) 0.6551(10) 0.5185(8) 0.108(7) Uani 1 1 d . . . . .
H17 H 0.696211 0.631594 0.502209 0.130 Uiso 1 1 calc R U . . .
C58 C 0.9234(4) 0.4742(10) 0.2647(5) 0.079(5) Uani 1 1 d . . . . .
H58A H 0.902394 0.454864 0.256991 0.095 Uiso 1 1 calc R U . . .
H58B H 0.920998 0.478738 0.235926 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7196(6) . ?
U1 O7 2.264(6) . ?
U1 O10 2.397(6) . ?
U1 O8 2.342(6) . ?
U1 O2 1.774(7) . ?
U1 O12 2.443(7) . ?
U1 O1 1.783(7) . ?
U1 O16 2.484(7) . ?
U2 U3 3.6987(5) . ?
U2 O7 2.235(6) . ?
U2 O14 2.520(7) . ?
U2 O13 2.345(7) . ?
U2 O15 2.486(7) . ?
U2 O3 1.770(8) . ?
U2 O9 2.298(7) . ?
U2 O4 1.743(7) . ?
U2 C37 2.868(10) . ?
U3 O7 2.275(6) . ?
U3 O8 2.299(7) . ?
U3 O18 2.482(8) . ?
U3 O6 1.769(9) . ?
U3 O9 2.355(7) . ?
U3 O5 1.769(10) . ?
U3 O17 2.732(11) . ?
O10 C1 1.280(13) . ?
O14 C37 1.268(12) . ?
O13 C19 1.323(10) . ?
O15 C37 1.277(11) . ?
O18 C55 1.219(14) . ?
O12 C19 1.265(10) . ?
O16 H16A 0.8613 . ?
O16 H16B 0.8611 . ?
N3 C31 1.342(13) . ?
N3 C27 1.340(13) . ?
N3 C26 1.466(13) . ?
C19 C20 1.405(11) . ?
N35 C99 1.443(14) . ?
N35 C93 1.440(14) . ?
N35 C94 1.362(15) . ?
N33 C97 1.444(12) . ?
N33 C91 1.427(13) . ?
N33 C92 1.382(14) . ?
N5 C49 1.319(16) . ?
N5 C45 1.337(15) . ?
N5 C44 1.506(15) . ?
N26 C97 1.446(13) . ?
N26 C83 1.388(14) . ?
N26 C84 1.449(13) . ?
O30 C87 1.212(12) . ?
N28 C95 1.459(13) . ?
N28 C86 1.462(12) . ?
N28 C85 1.367(12) . ?
N38 C89 1.452(13) . ?
N38 C79 1.375(13) . ?
N38 C101 1.439(14) . ?
O23 C67 1.251(16) . ?
O29 C85 1.251(12) . ?
O31 C90 1.204(12) . ?
O11 C1 1.234(14) . ?
C23 C22 1.385(15) . ?
C23 C26 1.538(14) . ?
C23 C24 1.387(15) . ?
N34 C98 1.448(13) . ?
N34 C93 1.435(14) 7_666 ?
N34 C92 1.361(14) . ?
N37 C79 1.371(14) . ?
N37 C80 1.460(14) . ?
N37 C102 1.394(14) . ?
N32 C96 1.476(13) . ?
N32 C90 1.379(13) . ?
N32 C91 1.434(14) . ?
N25 C98 1.466(13) . ?
N25 C83 1.328(14) . ?
N25 C82 1.466(14) . ?
O32 C92 1.235(13) . ?
N24 C99 1.429(14) . ?
N24 C81 1.376(15) . ?
N24 C82 1.443(14) 7_666 ?
N31 C95 1.426(12) . ?
N31 C89 1.444(14) . ?
N31 C90 1.370(14) . ?
O33 C94 1.224(15) . ?
N1 C13 1.310(14) . ?
N1 C8 1.502(13) . ?
N1 C9 1.325(15) . ?
O20 C59 1.226(15) . ?
N29 C87 1.325(14) . ?
N29 C86 1.452(14) . ?
N29 C101 1.444(13) . ?
O26 C79 1.231(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(14) . ?
O28 C83 1.237(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.398(13) . ?
O19 C57 1.189(14) . ?
O21 C61 1.222(15) . ?
O27 C81 1.203(13) . ?
N27 C96 1.451(13) . ?
N27 C85 1.333(13) . ?
N27 C84 1.440(13) . ?
C37 C38 1.534(14) . ?
N36 C94 1.388(15) . ?
N36 C88 1.448(14) . ?
N36 C100 1.445(15) . ?
O22 C69 1.234(17) . ?
N9 C73 1.435(16) . ?
N9 C56 1.431(17) . ?
N9 C57 1.383(16) . ?
N30 C87 1.388(15) . ?
N30 C102 1.481(14) . ?
N30 C88 1.443(14) . ?
C25 H25 0.9300 . ?
C25 C20 1.378(14) . ?
C25 C24 1.391(15) . ?
N14 C61 1.391(18) . ?
N14 C78 1.462(17) . ?
N14 C70 1.40(2) . ?
N23 C81 1.375(15) . ?
N23 C80 1.434(14) . ?
N23 C100 1.437(15) . ?
C5 C6 1.410(15) . ?
C5 C4 1.388(15) . ?
C5 C8 1.531(14) . ?
C96 H96 0.9800 . ?
C96 C95 1.499(14) . ?
O24 C65 1.218(17) . ?
N22 C69 1.377(19) . ?
N22 C71 1.434(16) . ?
N22 C70 1.43(2) 5_766 ?
C95 H95 0.9800 . ?
C98 H98 0.9800 . ?
C98 C97 1.512(14) . ?
N7 C55 1.354(16) . ?
N7 C71 1.451(15) . ?
N7 C62 1.46(2) 5_766 ?
C1 C2 1.492(14) . ?
C97 H97 0.9800 . ?
C32 C29 1.504(15) . ?
C32 C33 1.405(16) . ?
C32 C36 1.352(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C2 C3 1.399(14) . ?
C2 C7 1.369(14) . ?
C99 H99 0.9800 . ?
C99 C100 1.550(16) . ?
N13 C61 1.380(19) . ?
N13 C60 1.404(19) . ?
N13 C77 1.434(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(15) . ?
N18 C65 1.37(2) . ?
N18 C75 1.460(18) . ?
N18 C66 1.40(2) . ?
O17 H17A 0.8503 . ?
O17 H17B 0.8502 . ?
N6 C53 1.356(17) . ?
N6 C52 1.304(17) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(16) . ?
C28 C29 1.386(16) . ?
C38 C43 1.354(14) . ?
C38 C39 1.368(15) . ?
N16 C63 1.344(19) . ?
N16 C64 1.48(2) . ?
N16 C77 1.437(17) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(14) . ?
C6 H6 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.395(14) . ?
C42 C41 1.398(16) . ?
N8 C55 1.351(18) . ?
N8 C56 1.485(18) . ?
N8 C72 1.442(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.388(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.373(16) . ?
C12 C13 1.370(15) . ?
N11 C59 1.359(17) . ?
N11 C75 1.469(17) . ?
N11 C58 1.432(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N19 C67 1.363(18) . ?
N19 C74 1.442(17) . ?
N19 C66 1.49(2) . ?
C4 H4 0.9300 . ?
C11 C14 1.465(16) . ?
C11 C10 1.390(19) . ?
C31 H31 0.9300 . ?
C31 C30 1.356(16) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N21 C69 1.37(2) . ?
N21 C68 1.44(2) . ?
N21 C72 1.447(18) . ?
C27 H27 0.9300 . ?
N20 C73 1.442(17) . ?
N20 C67 1.354(18) . ?
N20 C68 1.370(19) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(17) . ?
N17 C65 1.387(19) . ?
N17 C64 1.46(2) . ?
N17 C76 1.479(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.399(17) . ?
C50 C47 1.447(16) . ?
C50 C54 1.377(16) . ?
C50 C51 1.421(15) . ?
O25 C63 1.224(16) . ?
C43 H43 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
N15 C78 1.428(16) . ?
N15 C63 1.391(19) . ?
N15 C62 1.426(19) . ?
C102 H102 0.9800 . ?
C102 C101 1.555(15) . ?
C47 C48 1.400(15) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C13 H13 0.9300 . ?
C29 C30 1.369(16) . ?
C101 H101 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C53 H53 0.9300 . ?
C53 C54 1.363(17) . ?
C52 H52 0.9300 . ?
C52 C51 1.337(18) . ?
N10 C57 1.391(17) . ?
N10 C74 1.459(16) . ?
N10 C58 1.425(18) . ?
C48 H48 0.9300 . ?
C14 C15 1.395(18) . ?
C14 C18 1.33(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 H24 0.9300 . ?
N12 C59 1.329(17) . ?
N12 C60 1.469(19) . ?
N12 C76 1.430(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(18) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C41 C44 1.496(15) . ?
C41 C40 1.349(18) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C30 H30 0.9300 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C54 H54 0.9300 . ?
C51 H51 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
N4 C34 1.310(19) . ?
N4 C35 1.31(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C100 H100 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.383(17) . ?
C71 H71 0.9800 . ?
C71 C72 1.49(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C74 H74 0.9800 . ?
C33 H33 0.9300 . ?
C33 C34 1.396(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C40 H40 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.42(2) . ?
N2 C16 1.31(2) . ?
N2 C17 1.31(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.38(2) . ?
C34 H34 0.9300 . ?
C77 H77 0.9800 . ?
C72 H72 0.9800 . ?
C35 H35 0.9300 . ?
C76 H76 0.9800 . ?
C16 H16 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C17 H17 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?

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 35.05(16) . . ?
O7 U1 O10 141.9(2) . . ?
O7 U1 O8 70.1(2) . . ?
O7 U1 O12 80.0(2) . . ?
O7 U1 O16 146.2(3) . . ?
O10 U1 U3 108.01(17) . . ?
O10 U1 O12 138.1(2) . . ?
O10 U1 O16 71.8(3) . . ?
O8 U1 U3 36.34(17) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O12 149.6(2) . . ?
O8 U1 O16 142.8(3) . . ?
O2 U1 U3 81.7(2) . . ?
O2 U1 O7 91.0(3) . . ?
O2 U1 O10 91.3(3) . . ?
O2 U1 O8 87.4(3) . . ?
O2 U1 O12 88.0(3) . . ?
O2 U1 O1 175.3(3) . . ?
O2 U1 O16 84.8(3) . . ?
O12 U1 U3 113.25(17) . . ?
O12 U1 O16 66.4(3) . . ?
O1 U1 U3 102.9(3) . . ?
O1 U1 O7 92.5(3) . . ?
O1 U1 O10 88.0(3) . . ?
O1 U1 O8 96.8(3) . . ?
O1 U1 O12 89.5(3) . . ?
O1 U1 O16 90.6(3) . . ?
O16 U1 U3 166.5(2) . . ?
O7 U2 U3 35.24(16) . . ?
O7 U2 O14 163.6(2) . . ?
O7 U2 O13 85.7(2) . . ?
O7 U2 O15 143.1(2) . . ?
O7 U2 O9 73.1(2) . . ?
O7 U2 C37 169.1(3) . . ?
O14 U2 U3 161.14(16) . . ?
O14 U2 C37 26.2(2) . . ?
O13 U2 U3 120.82(18) . . ?
O13 U2 O14 78.0(2) . . ?
O13 U2 O15 129.8(2) . . ?
O13 U2 C37 104.0(3) . . ?
O15 U2 U3 108.96(16) . . ?
O15 U2 O14 52.6(2) . . ?
O15 U2 C37 26.4(2) . . ?
O3 U2 U3 91.6(2) . . ?
O3 U2 O7 94.5(3) . . ?
O3 U2 O14 86.9(3) . . ?
O3 U2 O13 89.7(3) . . ?
O3 U2 O15 95.3(3) . . ?
O3 U2 O9 88.8(4) . . ?
O3 U2 C37 90.6(3) . . ?
O9 U2 U3 37.88(18) . . ?
O9 U2 O14 123.3(2) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O15 71.6(2) . . ?
O9 U2 C37 97.4(3) . . ?
O4 U2 U3 93.6(3) . . ?
O4 U2 O7 89.5(3) . . ?
O4 U2 O14 88.3(3) . . ?
O4 U2 O13 87.4(3) . . ?
O4 U2 O15 83.3(3) . . ?
O4 U2 O3 174.8(4) . . ?
O4 U2 O9 95.5(4) . . ?
O4 U2 C37 86.0(3) . . ?
C37 U2 U3 135.16(19) . . ?
U2 U3 U1 69.089(11) . . ?
O7 U3 U1 34.85(16) . . ?
O7 U3 U2 34.54(16) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O18 144.6(2) . . ?
O7 U3 O9 71.3(2) . . ?
O7 U3 O17 142.7(3) . . ?
O8 U3 U1 37.13(16) . . ?
O8 U3 U2 105.13(16) . . ?
O8 U3 O18 74.4(2) . . ?
O8 U3 O9 141.9(2) . . ?
O8 U3 O17 146.0(3) . . ?
O18 U3 U1 109.75(18) . . ?
O18 U3 U2 176.1(2) . . ?
O18 U3 O17 72.7(3) . . ?
O6 U3 U1 84.8(3) . . ?
O6 U3 U2 90.9(3) . . ?
O6 U3 O7 90.8(3) . . ?
O6 U3 O8 92.8(3) . . ?
O6 U3 O18 85.3(3) . . ?
O6 U3 O9 89.7(4) . . ?
O6 U3 O5 175.3(4) . . ?
O6 U3 O17 92.7(4) . . ?
O9 U3 U1 105.60(18) . . ?
O9 U3 U2 36.81(18) . . ?
O9 U3 O18 143.6(3) . . ?
O9 U3 O17 71.6(3) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.6(3) . . ?
O5 U3 O7 93.9(4) . . ?
O5 U3 O8 89.4(4) . . ?
O5 U3 O18 91.2(3) . . ?
O5 U3 O9 91.2(4) . . ?
O5 U3 O17 83.2(4) . . ?
O17 U3 U1 176.3(2) . . ?
O17 U3 U2 108.3(2) . . ?
U1 O7 U3 110.1(3) . . ?
U2 O7 U1 138.5(3) . . ?
U2 O7 U3 110.2(3) . . ?
C1 O10 U1 130.5(7) . . ?
U3 O8 U1 106.5(3) . . ?
C37 O14 U2 92.4(6) . . ?
C19 O13 U2 133.4(6) . . ?
C37 O15 U2 93.7(6) . . ?
C55 O18 U3 127.6(7) . . ?
C19 O12 U1 142.5(6) . . ?
U2 O9 U3 105.3(3) . . ?
U1 O16 H16A 109.6 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.9 . . ?
C31 N3 C26 120.4(9) . . ?
C27 N3 C31 120.4(10) . . ?
C27 N3 C26 119.0(9) . . ?
O13 C19 C20 117.8(8) . . ?
O12 C19 O13 116.9(7) . . ?
O12 C19 C20 125.3(8) . . ?
C93 N35 C99 123.3(10) . . ?
C94 N35 C99 113.7(10) . . ?
C94 N35 C93 121.6(10) . . ?
C91 N33 C97 123.0(8) . . ?
C92 N33 C97 110.5(9) . . ?
C92 N33 C91 123.3(9) . . ?
C49 N5 C45 120.9(11) . . ?
C49 N5 C44 120.7(11) . . ?
C45 N5 C44 118.0(12) . . ?
C97 N26 C84 121.8(8) . . ?
C83 N26 C97 109.6(9) . . ?
C83 N26 C84 122.8(9) . . ?
C95 N28 C86 125.0(9) . . ?
C85 N28 C95 110.0(9) . . ?
C85 N28 C86 122.5(9) . . ?
C79 N38 C89 121.7(9) . . ?
C79 N38 C101 112.9(9) . . ?
C101 N38 C89 121.6(8) . . ?
C22 C23 C26 119.7(10) . . ?
C22 C23 C24 119.5(9) . . ?
C24 C23 C26 120.7(10) . . ?
C93 N34 C98 122.6(10) 7_666 . ?
C92 N34 C98 112.3(9) . . ?
C92 N34 C93 124.0(10) . 7_666 ?
C79 N37 C80 120.6(10) . . ?
C79 N37 C102 113.4(9) . . ?
C102 N37 C80 125.0(10) . . ?
C90 N32 C96 110.6(8) . . ?
C90 N32 C91 120.7(9) . . ?
C91 N32 C96 124.2(9) . . ?
C98 N25 C82 120.4(10) . . ?
C83 N25 C98 112.4(9) . . ?
C83 N25 C82 121.1(9) . . ?
C99 N24 C82 123.1(10) . 7_666 ?
C81 N24 C99 114.0(9) . . ?
C81 N24 C82 121.6(9) . 7_666 ?
C95 N31 C89 125.6(9) . . ?
C90 N31 C95 111.1(9) . . ?
C90 N31 C89 121.8(8) . . ?
C13 N1 C8 122.4(9) . . ?
C13 N1 C9 119.5(10) . . ?
C9 N1 C8 118.0(10) . . ?
C87 N29 C86 122.6(9) . . ?
C87 N29 C101 114.6(9) . . ?
C101 N29 C86 122.0(9) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.7(9) . . ?
C21 C22 H22 119.1 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
C85 N27 C96 112.3(8) . . ?
C85 N27 C84 124.0(8) . . ?
C84 N27 C96 122.4(8) . . ?
O14 C37 U2 61.4(5) . . ?
O14 C37 O15 121.2(9) . . ?
O14 C37 C38 120.9(9) . . ?
O15 C37 U2 59.9(5) . . ?
O15 C37 C38 117.8(9) . . ?
C38 C37 U2 175.1(7) . . ?
C94 N36 C88 122.0(10) . . ?
C94 N36 C100 112.6(10) . . ?
C100 N36 C88 123.1(10) . . ?
C56 N9 C73 122.3(11) . . ?
C57 N9 C73 112.7(13) . . ?
C57 N9 C56 120.6(10) . . ?
C87 N30 C102 112.3(9) . . ?
C87 N30 C88 122.6(10) . . ?
C88 N30 C102 122.9(10) . . ?
C20 C25 H25 119.4 . . ?
C20 C25 C24 121.2(10) . . ?
C24 C25 H25 119.4 . . ?
C61 N14 C78 110.3(13) . . ?
C61 N14 C70 118.1(11) . . ?
C70 N14 C78 127.0(13) . . ?
C21 C20 C19 121.5(9) . . ?
C25 C20 C19 118.6(8) . . ?
C25 C20 C21 119.6(8) . . ?
C81 N23 C80 121.7(10) . . ?
C81 N23 C100 112.3(9) . . ?
C80 N23 C100 124.0(10) . . ?
C6 C5 C8 120.8(10) . . ?
C4 C5 C6 118.9(9) . . ?
C4 C5 C8 120.1(10) . . ?
N32 C96 H96 111.9 . . ?
N32 C96 C95 103.0(8) . . ?
N27 C96 N32 114.3(8) . . ?
N27 C96 H96 111.9 . . ?
N27 C96 C95 103.3(8) . . ?
C95 C96 H96 111.9 . . ?
C69 N22 C71 110.8(13) . . ?
C69 N22 C70 120.3(12) . 5_766 ?
C71 N22 C70 124.5(13) . 5_766 ?
N28 C95 C96 104.7(8) . . ?
N28 C95 H95 110.3 . . ?
N31 C95 N28 114.6(9) . . ?
N31 C95 C96 106.4(9) . . ?
N31 C95 H95 110.3 . . ?
C96 C95 H95 110.3 . . ?
N34 C98 N25 112.7(9) . . ?
N34 C98 H98 112.6 . . ?
N34 C98 C97 103.3(9) . . ?
N25 C98 H98 112.6 . . ?
N25 C98 C97 102.3(8) . . ?
C97 C98 H98 112.6 . . ?
C55 N7 C71 111.8(12) . . ?
C55 N7 C62 122.5(12) . 5_766 ?
C71 N7 C62 125.3(12) . 5_766 ?
O10 C1 C2 115.8(10) . . ?
O11 C1 O10 123.6(10) . . ?
O11 C1 C2 120.6(11) . . ?
N33 C97 N26 114.3(8) . . ?
N33 C97 C98 105.3(8) . . ?
N33 C97 H97 110.5 . . ?
N26 C97 C98 105.6(8) . . ?
N26 C97 H97 110.5 . . ?
C98 C97 H97 110.5 . . ?
C33 C32 C29 121.0(11) . . ?
C36 C32 C29 121.9(11) . . ?
C36 C32 C33 117.1(12) . . ?
N38 C89 H89A 109.1 . . ?
N38 C89 H89B 109.1 . . ?
N31 C89 N38 112.5(9) . . ?
N31 C89 H89A 109.1 . . ?
N31 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C3 C2 C1 121.2(10) . . ?
C7 C2 C1 120.6(10) . . ?
C7 C2 C3 118.1(9) . . ?
N37 C79 N38 106.9(9) . . ?
O26 C79 N38 126.0(10) . . ?
O26 C79 N37 127.1(11) . . ?
N35 C99 H99 111.6 . . ?
N35 C99 C100 103.2(9) . . ?
N24 C99 N35 115.6(10) . . ?
N24 C99 H99 111.6 . . ?
N24 C99 C100 102.4(9) . . ?
C100 C99 H99 111.6 . . ?
C61 N13 C60 123.7(12) . . ?
C61 N13 C77 111.3(13) . . ?
C60 N13 C77 122.4(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(11) . . ?
C4 C3 H3 119.2 . . ?
C65 N18 C75 113.2(13) . . ?
C65 N18 C66 122.7(13) . . ?
C66 N18 C75 120.7(14) . . ?
U3 O17 H17A 108.7 . . ?
U3 O17 H17B 108.8 . . ?
H17A O17 H17B 104.5 . . ?
C52 N6 C53 116.2(12) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(10) . . ?
C29 C28 H28 120.6 . . ?
O31 C90 N32 125.9(11) . . ?
O31 C90 N31 125.3(10) . . ?
N31 C90 N32 108.8(9) . . ?
C43 C38 C37 119.6(10) . . ?
C43 C38 C39 121.5(10) . . ?
C39 C38 C37 118.9(10) . . ?
C63 N16 C64 117.8(12) . . ?
C63 N16 C77 113.0(13) . . ?
C77 N16 C64 122.1(13) . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.9(10) . . ?
C6 C7 H7 119.1 . . ?
O30 C87 N29 128.6(12) . . ?
O30 C87 N30 123.0(11) . . ?
N29 C87 N30 107.8(9) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.7(10) . . ?
C7 C6 H6 120.6 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(10) . . ?
C41 C42 H42 120.3 . . ?
C55 N8 C56 121.8(10) . . ?
C55 N8 C72 111.2(13) . . ?
C72 N8 C56 124.2(12) . . ?
N5 C49 H49 118.7 . . ?
N5 C49 C48 122.6(11) . . ?
C48 C49 H49 118.7 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.5(12) . . ?
C59 N11 C75 110.4(13) . . ?
C59 N11 C58 124.9(13) . . ?
C58 N11 C75 124.3(13) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.7(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
N25 C83 N26 109.3(10) . . ?
O28 C83 N26 123.3(11) . . ?
O28 C83 N25 127.3(11) . . ?
C67 N19 C74 111.8(13) . . ?
C67 N19 C66 123.1(13) . . ?
C74 N19 C66 124.3(13) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(10) . . ?
C3 C4 H4 119.6 . . ?
C12 C11 C14 122.7(12) . . ?
C12 C11 C10 116.1(11) . . ?
C10 C11 C14 121.2(12) . . ?
N3 C31 H31 120.0 . . ?
N3 C31 C30 120.1(11) . . ?
C30 C31 H31 120.0 . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.8(10) 7_666 . ?
N34 C93 H93A 108.6 7_666 . ?
N34 C93 H93B 108.6 7_666 . ?
H93A C93 H93B 107.6 . . ?
C69 N21 C68 124.2(13) . . ?
C69 N21 C72 109.8(15) . . ?
C68 N21 C72 125.8(16) . . ?
N3 C27 C28 121.1(10) . . ?
N3 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
N35 C94 N36 107.1(11) . . ?
O33 C94 N35 127.9(12) . . ?
O33 C94 N36 124.9(11) . . ?
C67 N20 C73 112.1(13) . . ?
C67 N20 C68 121.3(13) . . ?
C68 N20 C73 125.7(14) . . ?
N5 C45 H45 120.3 . . ?
N5 C45 C46 119.5(12) . . ?
C46 C45 H45 120.3 . . ?
C65 N17 C64 120.2(13) . . ?
C65 N17 C76 110.4(14) . . ?
C64 N17 C76 125.0(13) . . ?
O29 C85 N28 124.5(10) . . ?
O29 C85 N27 125.8(9) . . ?
N27 C85 N28 109.5(9) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(12) . . ?
C47 C46 H46 119.1 . . ?
C54 C50 C47 122.3(10) . . ?
C54 C50 C51 115.9(12) . . ?
C51 C50 C47 121.6(11) . . ?
N24 C81 N23 107.0(10) . . ?
O27 C81 N24 126.8(11) . . ?
O27 C81 N23 126.2(12) . . ?
O21 C61 N14 126.9(15) . . ?
O21 C61 N13 124.4(15) . . ?
N13 C61 N14 108.7(12) . . ?
C38 C43 C42 119.5(10) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
N37 C80 H80A 108.7 . . ?
N37 C80 H80B 108.7 . . ?
N23 C80 N37 114.1(9) . . ?
N23 C80 H80A 108.7 . . ?
N23 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
C63 N15 C78 110.8(14) . . ?
C63 N15 C62 123.5(13) . . ?
C62 N15 C78 122.8(13) . . ?
N37 C102 N30 114.5(9) . . ?
N37 C102 H102 111.8 . . ?
N37 C102 C101 104.7(9) . . ?
N30 C102 H102 111.8 . . ?
N30 C102 C101 101.5(9) . . ?
C101 C102 H102 111.8 . . ?
C46 C47 C50 120.2(10) . . ?
C48 C47 C46 116.7(12) . . ?
C48 C47 C50 123.1(12) . . ?
N33 C91 N32 114.5(9) . . ?
N33 C91 H91A 108.6 . . ?
N33 C91 H91B 108.6 . . ?
N32 C91 H91A 108.6 . . ?
N32 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
N1 C13 C12 121.2(11) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O18 C55 N7 125.3(15) . . ?
O18 C55 N8 126.3(13) . . ?
N8 C55 N7 108.4(11) . . ?
N34 C92 N33 108.5(9) . . ?
O32 C92 N33 124.4(11) . . ?
O32 C92 N34 127.1(11) . . ?
C28 C29 C32 120.2(10) . . ?
C30 C29 C32 121.2(11) . . ?
C30 C29 C28 118.4(11) . . ?
N38 C101 N29 115.5(9) . . ?
N38 C101 C102 101.9(9) . . ?
N38 C101 H101 111.7 . . ?
N29 C101 C102 103.6(8) . . ?
N29 C101 H101 111.7 . . ?
C102 C101 H101 111.7 . . ?
N1 C8 C5 113.1(8) . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C5 C8 H8A 109.0 . . ?
C5 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N6 C53 H53 119.1 . . ?
N6 C53 C54 121.9(12) . . ?
C54 C53 H53 119.1 . . ?
N6 C52 H52 116.6 . . ?
N6 C52 C51 126.7(14) . . ?
C51 C52 H52 116.6 . . ?
C57 N10 C74 111.6(12) . . ?
C57 N10 C58 119.9(11) . . ?
C58 N10 C74 125.3(13) . . ?
C49 C48 C47 118.4(12) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C15 C14 C11 121.3(13) . . ?
C18 C14 C11 122.2(13) . . ?
C18 C14 C15 116.4(13) . . ?
N3 C26 C23 113.0(9) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C23 C24 C25 119.0(11) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C59 N12 C60 125.1(12) . . ?
C59 N12 C76 110.7(13) . . ?
C76 N12 C60 120.8(12) . . ?
O20 C59 N11 124.7(14) . . ?
O20 C59 N12 123.4(14) . . ?
N12 C59 N11 111.9(13) . . ?
N1 C9 H9 119.0 . . ?
N1 C9 C10 122.1(13) . . ?
C10 C9 H9 119.0 . . ?
N9 C73 N20 115.6(12) . . ?
N9 C73 H73 111.0 . . ?
N9 C73 C74 104.2(11) . . ?
N20 C73 H73 111.0 . . ?
N20 C73 C74 103.6(11) . . ?
C74 C73 H73 111.0 . . ?
N14 C78 H78 111.4 . . ?
N14 C78 C77 103.8(11) . . ?
N15 C78 N14 113.4(12) . . ?
N15 C78 H78 111.4 . . ?
N15 C78 C77 105.0(12) . . ?
C77 C78 H78 111.4 . . ?
C42 C41 C44 119.5(11) . . ?
C40 C41 C42 119.3(11) . . ?
C40 C41 C44 121.1(11) . . ?
N26 C84 H84A 108.8 . . ?
N26 C84 H84B 108.8 . . ?
N27 C84 N26 113.7(8) . . ?
N27 C84 H84A 108.8 . . ?
N27 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C31 C30 C29 121.1(11) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
N30 C88 N36 113.9(9) . . ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
O22 C69 N22 127.8(17) . . ?
O22 C69 N21 123.1(16) . . ?
N21 C69 N22 108.9(14) . . ?
C50 C54 H54 119.4 . . ?
C53 C54 C50 121.2(12) . . ?
C53 C54 H54 119.4 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(13) . . ?
C52 C51 H51 121.0 . . ?
N25 C82 H82A 109.1 . . ?
N25 C82 H82B 109.1 . . ?
N24 C82 N25 112.4(9) 7_666 . ?
N24 C82 H82A 109.1 7_666 . ?
N24 C82 H82B 109.1 7_666 . ?
H82A C82 H82B 107.9 . . ?
C35 N4 C34 117.2(13) . . ?
N9 C56 N8 113.6(11) . . ?
N9 C56 H56A 108.8 . . ?
N9 C56 H56B 108.8 . . ?
N8 C56 H56A 108.8 . . ?
N8 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N36 C100 C99 103.3(10) . . ?
N36 C100 H100 111.4 . . ?
N23 C100 N36 114.5(10) . . ?
N23 C100 C99 104.3(9) . . ?
N23 C100 H100 111.4 . . ?
C99 C100 H100 111.4 . . ?
O19 C57 N9 125.7(14) . . ?
O19 C57 N10 127.1(13) . . ?
N9 C57 N10 107.2(11) . . ?
N5 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C41 C44 N5 108.2(10) . . ?
C41 C44 H44A 110.1 . . ?
C41 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O24 C65 N18 126.8(15) . . ?
O24 C65 N17 124.3(17) . . ?
N18 C65 N17 108.7(13) . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.9(11) . . ?
C40 C39 H39 120.6 . . ?
O23 C67 N19 123.8(15) . . ?
O23 C67 N20 127.5(15) . . ?
N20 C67 N19 108.7(13) . . ?
N22 C71 N7 113.4(12) . . ?
N22 C71 H71 111.7 . . ?
N22 C71 C72 104.4(12) . . ?
N7 C71 H71 111.7 . . ?
N7 C71 C72 103.3(11) . . ?
C72 C71 H71 111.7 . . ?
N16 C63 N15 107.5(12) . . ?
O25 C63 N16 128.7(16) . . ?
O25 C63 N15 123.6(17) . . ?
N14 C70 N22 112.4(11) . 5_766 ?
N14 C70 H70A 109.1 . . ?
N14 C70 H70B 109.1 . . ?
N22 C70 H70A 109.1 5_766 . ?
N22 C70 H70B 109.1 5_766 . ?
H70A C70 H70B 107.8 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(12) . . ?
C9 C10 H10 120.3 . . ?
C14 C15 H15 121.8 . . ?
C14 C15 C16 116.3(15) . . ?
C16 C15 H15 121.8 . . ?
N19 C74 N10 113.5(11) . . ?
N19 C74 C73 103.4(12) . . ?
N19 C74 H74 111.9 . . ?
N10 C74 C73 103.7(11) . . ?
N10 C74 H74 111.9 . . ?
C73 C74 H74 111.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(13) . . ?
C34 C33 H33 120.0 . . ?
N16 C64 H64A 109.1 . . ?
N16 C64 H64B 109.1 . . ?
N17 C64 N16 112.5(12) . . ?
N17 C64 H64A 109.1 . . ?
N17 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C41 C40 C39 121.5(12) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
N13 C60 N12 113.4(11) . . ?
N13 C60 H60A 108.9 . . ?
N13 C60 H60B 108.9 . . ?
N12 C60 H60A 108.9 . . ?
N12 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N18 C75 N11 115.7(12) . . ?
N18 C75 H75 112.0 . . ?
N18 C75 C76 102.5(12) . . ?
N11 C75 H75 112.0 . . ?
N11 C75 C76 101.7(12) . . ?
C76 C75 H75 112.0 . . ?
N21 C68 H68A 108.0 . . ?
N21 C68 H68B 108.0 . . ?
N20 C68 N21 117.1(13) . . ?
N20 C68 H68A 108.0 . . ?
N20 C68 H68B 108.0 . . ?
H68A C68 H68B 107.3 . . ?
C32 C36 H36 120.9 . . ?
C32 C36 C35 118.2(14) . . ?
C35 C36 H36 120.9 . . ?
C16 N2 C17 114.3(14) . . ?
C14 C18 H18 118.9 . . ?
C14 C18 C17 122.3(18) . . ?
C17 C18 H18 118.9 . . ?
N4 C34 C33 122.8(14) . . ?
N4 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
N13 C77 N16 115.1(11) . . ?
N13 C77 C78 105.1(13) . . ?
N13 C77 H77 111.2 . . ?
N16 C77 C78 102.5(12) . . ?
N16 C77 H77 111.2 . . ?
C78 C77 H77 111.2 . . ?
N8 C72 N21 114.1(11) . . ?
N8 C72 C71 104.6(13) . . ?
N8 C72 H72 110.9 . . ?
N21 C72 C71 105.0(13) . . ?
N21 C72 H72 110.9 . . ?
C71 C72 H72 110.9 . . ?
N4 C35 C36 124.6(15) . . ?
N4 C35 H35 117.7 . . ?
C36 C35 H35 117.7 . . ?
N17 C76 C75 104.5(12) . . ?
N17 C76 H76 110.5 . . ?
N12 C76 N17 115.1(13) . . ?
N12 C76 C75 105.3(13) . . ?
N12 C76 H76 110.5 . . ?
C75 C76 H76 110.5 . . ?
C15 C16 H16 116.8 . . ?
N2 C16 C15 126.5(16) . . ?
N2 C16 H16 116.8 . . ?
N7 C62 H62A 108.6 5_766 . ?
N7 C62 H62B 108.6 5_766 . ?
N15 C62 N7 114.8(11) . 5_766 ?
N15 C62 H62A 108.6 . . ?
N15 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
N18 C66 N19 114.1(12) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N2 C17 C18 123.9(19) . . ?
N2 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 N11 113.5(11) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?

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 2.6(17) . . . . ?
U1 O10 C1 C2 -179.6(7) . . . . ?
U1 O12 C19 O13 -34.5(14) . . . . ?
U1 O12 C19 C20 148.2(8) . . . . ?
U2 O14 C37 O15 -2.8(10) . . . . ?
U2 O14 C37 C38 175.0(8) . . . . ?
U2 O13 C19 O12 -31.7(12) . . . . ?
U2 O13 C19 C20 145.7(7) . . . . ?
U2 O15 C37 O14 2.8(10) . . . . ?
U2 O15 C37 C38 -175.0(8) . . . . ?
U3 O18 C55 N7 -91.2(14) . . . . ?
U3 O18 C55 N8 86.5(15) . . . . ?
O10 C1 C2 C3 -174.2(10) . . . . ?
O10 C1 C2 C7 2.2(16) . . . . ?
O14 C37 C38 C43 -4.8(15) . . . . ?
O14 C37 C38 C39 177.7(11) . . . . ?
O13 C19 C20 C21 -20.3(13) . . . . ?
O13 C19 C20 C25 153.4(9) . . . . ?
O15 C37 C38 C43 173.0(10) . . . . ?
O15 C37 C38 C39 -4.5(15) . . . . ?
O12 C19 C20 C21 156.9(10) . . . . ?
O12 C19 C20 C25 -29.4(14) . . . . ?
N3 C31 C30 C29 1(2) . . . . ?
N35 C99 C100 N36 -2.1(12) . . . . ?
N35 C99 C100 N23 -122.0(10) . . . . ?
N5 C49 C48 C47 -1.4(18) . . . . ?
N5 C45 C46 C47 -0.4(19) . . . . ?
O11 C1 C2 C3 3.7(18) . . . . ?
O11 C1 C2 C7 -179.9(12) . . . . ?
C23 C22 C21 C20 -2.7(16) . . . . ?
N34 C98 C97 N33 -0.8(10) . . . . ?
N34 C98 C97 N26 -122.0(9) . . . . ?
N37 C102 C101 N38 2.2(10) . . . . ?
N37 C102 C101 N29 122.5(9) . . . . ?
N32 C96 C95 N28 -118.6(8) . . . . ?
N32 C96 C95 N31 3.1(10) . . . . ?
N25 C98 C97 N33 116.5(9) . . . . ?
N25 C98 C97 N26 -4.8(10) . . . . ?
N24 C99 C100 N36 118.4(10) . . . . ?
N24 C99 C100 N23 -1.6(12) . . . . ?
N1 C9 C10 C11 -3(2) . . . . ?
C22 C23 C26 N3 -80.6(13) . . . . ?
C22 C23 C24 C25 2.3(16) . . . . ?
C22 C21 C20 C19 175.0(9) . . . . ?
C22 C21 C20 C25 1.4(15) . . . . ?
N27 C96 C95 N28 0.6(10) . . . . ?
N27 C96 C95 N31 122.3(9) . . . . ?
C37 C38 C43 C42 180.0(10) . . . . ?
C37 C38 C39 C40 179.1(12) . . . . ?
N9 C73 C74 N19 118.9(11) . . . . ?
N9 C73 C74 N10 0.3(13) . . . . ?
N30 C102 C101 N38 -117.2(9) . . . . ?
N30 C102 C101 N29 3.1(10) . . . . ?
N14 C78 C77 N13 7.5(13) . . . . ?
N14 C78 C77 N16 -113.1(11) . . . . ?
C20 C25 C24 C23 -3.6(17) . . . . ?
C96 N32 C90 O31 -175.3(11) . . . . ?
C96 N32 C90 N31 4.3(12) . . . . ?
C96 N32 C91 N33 -83.8(12) . . . . ?
C96 N27 C85 N28 -3.6(12) . . . . ?
C96 N27 C85 O29 172.8(10) . . . . ?
C96 N27 C84 N26 77.8(12) . . . . ?
N22 C71 C72 N8 -111.4(11) . . . . ?
N22 C71 C72 N21 9.1(13) . . . . ?
C95 N28 C86 N29 -83.3(12) . . . . ?
C95 N28 C85 O29 -172.6(10) . . . . ?
C95 N28 C85 N27 3.9(11) . . . . ?
C95 N31 C89 N38 84.4(13) . . . . ?
C95 N31 C90 O31 177.4(11) . . . . ?
C95 N31 C90 N32 -2.2(12) . . . . ?
C98 N34 C92 N33 3.1(13) . . . . ?
C98 N34 C92 O32 -177.1(12) . . . . ?
C98 N25 C83 N26 -8.7(12) . . . . ?
C98 N25 C83 O28 174.0(10) . . . . ?
C98 N25 C82 N24 90.3(13) . . . 7_666 ?
N7 C71 C72 N8 7.5(14) . . . . ?
N7 C71 C72 N21 127.9(11) . . . . ?
C1 C2 C3 C4 177.6(11) . . . . ?
C1 C2 C7 C6 -178.0(10) . . . . ?
C97 N33 C91 N32 75.9(13) . . . . ?
C97 N33 C92 N34 -3.6(12) . . . . ?
C97 N33 C92 O32 176.6(11) . . . . ?
C97 N26 C83 N25 5.1(11) . . . . ?
C97 N26 C83 O28 -177.4(10) . . . . ?
C97 N26 C84 N27 -86.9(11) . . . . ?
C32 C29 C30 C31 172.2(12) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C32 C36 C35 N4 -5(3) . . . . ?
C89 N38 C79 N37 163.3(9) . . . . ?
C89 N38 C79 O26 -15.6(16) . . . . ?
C89 N38 C101 N29 85.6(12) . . . . ?
C89 N38 C101 C102 -162.8(9) . . . . ?
C89 N31 C95 N28 -79.4(12) . . . . ?
C89 N31 C95 C96 165.3(9) . . . . ?
C89 N31 C90 O31 10.7(17) . . . . ?
C89 N31 C90 N32 -168.9(9) . . . . ?
C2 C3 C4 C5 1.1(18) . . . . ?
C2 C7 C6 C5 -0.2(17) . . . . ?
C79 N38 C89 N31 118.1(10) . . . . ?
C79 N38 C101 N29 -116.0(10) . . . . ?
C79 N38 C101 C102 -4.4(11) . . . . ?
C79 N37 C80 N23 -110.6(12) . . . . ?
C79 N37 C102 N30 110.8(10) . . . . ?
C79 N37 C102 C101 0.5(12) . . . . ?
C99 N35 C93 N34 -85.7(15) . . . 7_666 ?
C99 N35 C94 O33 -176.9(13) . . . . ?
C99 N35 C94 N36 1.3(14) . . . . ?
C99 N24 C81 O27 174.8(12) . . . . ?
C99 N24 C81 N23 -3.2(13) . . . . ?
C3 C2 C7 C6 -1.6(17) . . . . ?
N18 C75 C76 N17 1.1(14) . . . . ?
N18 C75 C76 N12 -120.5(11) . . . . ?
N6 C53 C54 C50 -1(2) . . . . ?
N6 C52 C51 C50 -4(2) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C90 N32 C96 N27 -115.9(9) . . . . ?
C90 N32 C96 C95 -4.6(11) . . . . ?
C90 N32 C91 N33 122.3(10) . . . . ?
C90 N31 C95 N28 114.5(10) . . . . ?
C90 N31 C95 C96 -0.7(11) . . . . ?
C90 N31 C89 N38 -110.9(11) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C7 C2 C3 C4 1.1(17) . . . . ?
C87 N29 C86 N28 -108.6(11) . . . . ?
C87 N29 C101 N38 107.0(10) . . . . ?
C87 N29 C101 C102 -3.6(12) . . . . ?
C87 N30 C102 N37 -114.2(10) . . . . ?
C87 N30 C102 C101 -2.1(11) . . . . ?
C87 N30 C88 N36 114.2(12) . . . . ?
C6 C5 C4 C3 -2.9(17) . . . . ?
C6 C5 C8 N1 81.5(13) . . . . ?
C42 C41 C44 N5 105.6(13) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C49 N5 C45 C46 2.1(18) . . . . ?
C49 N5 C44 C41 -82.2(14) . . . . ?
C12 C11 C14 C15 -159.1(12) . . . . ?
C12 C11 C14 C18 17.9(19) . . . . ?
C12 C11 C10 C9 5(2) . . . . ?
N11 C75 C76 N17 121.1(11) . . . . ?
N11 C75 C76 N12 -0.5(14) . . . . ?
C86 N28 C95 N31 79.0(12) . . . . ?
C86 N28 C95 C96 -164.8(9) . . . . ?
C86 N28 C85 O29 -10.0(16) . . . . ?
C86 N28 C85 N27 166.6(9) . . . . ?
C86 N29 C87 O30 3.5(17) . . . . ?
C86 N29 C87 N30 -167.9(8) . . . . ?
C86 N29 C101 N38 -82.7(12) . . . . ?
C86 N29 C101 C102 166.8(8) . . . . ?
C83 N26 C97 N33 -115.0(9) . . . . ?
C83 N26 C97 C98 0.2(11) . . . . ?
C83 N26 C84 N27 122.7(10) . . . . ?
C83 N25 C98 N34 118.7(10) . . . . ?
C83 N25 C98 C97 8.3(12) . . . . ?
C83 N25 C82 N24 -119.3(11) . . . 7_666 ?
C4 C5 C6 C7 2.4(16) . . . . ?
C4 C5 C8 N1 -103.2(12) . . . . ?
C11 C12 C13 N1 -0.6(19) . . . . ?
C11 C14 C15 C16 174.7(12) . . . . ?
C11 C14 C18 C17 -176.9(14) . . . . ?
C31 N3 C27 C28 -3.4(18) . . . . ?
C31 N3 C26 C23 -53.3(15) . . . . ?
C93 N35 C99 N24 83.3(14) . . . . ?
C93 N35 C99 C100 -165.8(10) . . . . ?
C93 N35 C94 O33 -10(2) . . . . ?
C93 N35 C94 N36 167.9(10) . . . . ?
C93 N34 C98 N25 81.0(13) 7_666 . . . ?
C93 N34 C98 C97 -169.4(10) 7_666 . . . ?
C93 N34 C92 N33 170.9(10) 7_666 . . . ?
C93 N34 C92 O32 -9(2) 7_666 . . . ?
C27 N3 C31 C30 2.2(18) . . . . ?
C27 N3 C26 C23 132.1(11) . . . . ?
C27 C28 C29 C32 -173.4(11) . . . . ?
C27 C28 C29 C30 2.5(19) . . . . ?
C94 N35 C99 N24 -110.4(12) . . . . ?
C94 N35 C99 C100 0.5(13) . . . . ?
C94 N35 C93 N34 109.0(13) . . . 7_666 ?
C94 N36 C88 N30 -115.4(13) . . . . ?
C94 N36 C100 N23 115.7(11) . . . . ?
C94 N36 C100 C99 3.0(13) . . . . ?
N20 C73 C74 N19 -2.4(13) . . . . ?
N20 C73 C74 N10 -121.1(11) . . . . ?
C45 N5 C49 C48 -1.2(18) . . . . ?
C45 N5 C44 C41 91.3(14) . . . . ?
C45 C46 C47 C50 179.9(12) . . . . ?
C45 C46 C47 C48 -2.0(18) . . . . ?
C85 N28 C95 N31 -118.9(10) . . . . ?
C85 N28 C95 C96 -2.7(11) . . . . ?
C85 N28 C86 N29 116.7(11) . . . . ?
C85 N27 C96 N32 112.9(10) . . . . ?
C85 N27 C96 C95 1.8(11) . . . . ?
C85 N27 C84 N26 -116.3(11) . . . . ?
C46 C47 C48 C49 2.9(16) . . . . ?
C50 C47 C48 C49 -179.1(11) . . . . ?
C81 N24 C99 N35 114.3(11) . . . . ?
C81 N24 C99 C100 3.0(13) . . . . ?
C81 N23 C80 N37 114.2(13) . . . . ?
C81 N23 C100 N36 -112.3(11) . . . . ?
C81 N23 C100 C99 -0.2(13) . . . . ?
C61 N14 C78 N15 -122.0(13) . . . . ?
C61 N14 C78 C77 -8.6(13) . . . . ?
C61 N14 C70 N22 128.6(12) . . . 5_766 ?
C61 N13 C60 N12 -114.2(14) . . . . ?
C61 N13 C77 N16 107.8(15) . . . . ?
C61 N13 C77 C78 -4.2(14) . . . . ?
C43 C38 C39 C40 2(2) . . . . ?
C43 C42 C41 C44 -177.5(12) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C80 N37 C79 N38 -172.3(9) . . . . ?
C80 N37 C79 O26 6.5(17) . . . . ?
C80 N37 C102 N30 -80.7(13) . . . . ?
C80 N37 C102 C101 169.0(9) . . . . ?
C80 N23 C81 N24 166.6(10) . . . . ?
C80 N23 C81 O27 -11.4(19) . . . . ?
C80 N23 C100 N36 83.5(14) . . . . ?
C80 N23 C100 C99 -164.4(10) . . . . ?
N15 C78 C77 N13 126.9(11) . . . . ?
N15 C78 C77 N16 6.2(13) . . . . ?
C102 N37 C79 N38 -3.3(12) . . . . ?
C102 N37 C79 O26 175.5(10) . . . . ?
C102 N37 C80 N23 81.7(15) . . . . ?
C102 N30 C87 O30 -172.0(10) . . . . ?
C102 N30 C87 N29 0.0(12) . . . . ?
C102 N30 C88 N36 -84.1(14) . . . . ?
C47 C50 C54 C53 -175.4(13) . . . . ?
C47 C50 C51 C52 177.9(12) . . . . ?
C91 N33 C97 N26 -81.6(12) . . . . ?
C91 N33 C97 C98 163.0(9) . . . . ?
C91 N33 C92 N34 -163.9(10) . . . . ?
C91 N33 C92 O32 16.3(18) . . . . ?
C91 N32 C96 N27 88.0(12) . . . . ?
C91 N32 C96 C95 -160.8(9) . . . . ?
C91 N32 C90 O31 -18.2(16) . . . . ?
C91 N32 C90 N31 161.5(9) . . . . ?
C13 N1 C8 C5 -51.4(15) . . . . ?
C13 N1 C9 C10 -1(2) . . . . ?
C13 C12 C11 C14 173.6(11) . . . . ?
C13 C12 C11 C10 -3.4(18) . . . . ?
C55 N7 C71 N22 108.7(14) . . . . ?
C55 N7 C71 C72 -3.7(14) . . . . ?
C55 N8 C56 N9 121.8(12) . . . . ?
C55 N8 C72 N21 -123.5(15) . . . . ?
C55 N8 C72 C71 -9.3(14) . . . . ?
C92 N33 C97 N26 118.1(10) . . . . ?
C92 N33 C97 C98 2.7(11) . . . . ?
C92 N33 C91 N32 -126.3(11) . . . . ?
C92 N34 C98 N25 -111.1(11) . . . . ?
C92 N34 C98 C97 -1.4(12) . . . . ?
C29 C32 C33 C34 176.6(12) . . . . ?
C29 C32 C36 C35 -173.8(13) . . . . ?
C29 C28 C27 N3 1(2) . . . . ?
C101 N38 C89 N31 -85.4(12) . . . . ?
C101 N38 C79 N37 4.9(11) . . . . ?
C101 N38 C79 O26 -173.9(10) . . . . ?
C101 N29 C87 O30 173.8(11) . . . . ?
C101 N29 C87 N30 2.3(12) . . . . ?
C101 N29 C86 N28 81.9(12) . . . . ?
C8 N1 C13 C12 -173.8(11) . . . . ?
C8 N1 C9 C10 175.9(13) . . . . ?
C8 C5 C6 C7 177.8(10) . . . . ?
C8 C5 C4 C3 -178.3(10) . . . . ?
C53 N6 C52 C51 4(2) . . . . ?
C52 N6 C53 C54 -1(2) . . . . ?
C14 C11 C10 C9 -171.9(13) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C14 C18 C17 N2 5(3) . . . . ?
C26 N3 C31 C30 -172.3(12) . . . . ?
C26 N3 C27 C28 171.2(12) . . . . ?
C26 C23 C22 C21 -174.4(10) . . . . ?
C26 C23 C24 C25 177.5(10) . . . . ?
C24 C23 C22 C21 0.8(16) . . . . ?
C24 C23 C26 N3 104.3(13) . . . . ?
C24 C25 C20 C19 -172.1(10) . . . . ?
C24 C25 C20 C21 1.8(16) . . . . ?
C59 N11 C75 N18 112.7(14) . . . . ?
C59 N11 C75 C76 2.4(14) . . . . ?
C59 N11 C58 N10 -109.8(15) . . . . ?
C59 N12 C60 N13 120.2(15) . . . . ?
C59 N12 C76 N17 -116.1(14) . . . . ?
C59 N12 C76 C75 -1.6(15) . . . . ?
C9 N1 C13 C12 2.9(18) . . . . ?
C9 N1 C8 C5 131.8(12) . . . . ?
C73 N9 C56 N8 87.5(15) . . . . ?
C73 N9 C57 O19 171.3(13) . . . . ?
C73 N9 C57 N10 -7.0(15) . . . . ?
C73 N20 C67 O23 -175.1(13) . . . . ?
C73 N20 C67 N19 5.6(15) . . . . ?
C73 N20 C68 N21 -75(2) . . . . ?
C78 N14 C61 O21 -173.5(12) . . . . ?
C78 N14 C61 N13 6.3(14) . . . . ?
C78 N14 C70 N22 -77.9(18) . . . 5_766 ?
C78 N15 C63 N16 -6.5(16) . . . . ?
C78 N15 C63 O25 177.7(14) . . . . ?
C78 N15 C62 N7 82.7(18) . . . 5_766 ?
C41 C42 C43 C38 2.4(19) . . . . ?
C84 N26 C97 N33 91.2(11) . . . . ?
C84 N26 C97 C98 -153.6(9) . . . . ?
C84 N26 C83 N25 158.6(9) . . . . ?
C84 N26 C83 O28 -23.9(15) . . . . ?
C84 N27 C96 N32 -79.8(12) . . . . ?
C84 N27 C96 C95 169.1(9) . . . . ?
C84 N27 C85 N28 -170.7(9) . . . . ?
C84 N27 C85 O29 5.8(17) . . . . ?
C88 N36 C94 N35 -166.1(11) . . . . ?
C88 N36 C94 O33 12(2) . . . . ?
C88 N36 C100 N23 -81.2(14) . . . . ?
C88 N36 C100 C99 166.1(10) . . . . ?
C88 N30 C87 O30 -8.5(16) . . . . ?
C88 N30 C87 N29 163.5(10) . . . . ?
C88 N30 C102 N37 82.4(13) . . . . ?
C88 N30 C102 C101 -165.5(9) . . . . ?
C69 N22 C71 N7 -116.0(13) . . . . ?
C69 N22 C71 C72 -4.3(14) . . . . ?
C69 N21 C68 N20 -102.0(18) . . . . ?
C69 N21 C72 N8 102.8(16) . . . . ?
C69 N21 C72 C71 -11.1(14) . . . . ?
C54 C50 C47 C46 132.1(13) . . . . ?
C54 C50 C47 C48 -45.9(18) . . . . ?
C54 C50 C51 C52 1.2(18) . . . . ?
C51 C50 C47 C46 -44.4(17) . . . . ?
C51 C50 C47 C48 137.6(12) . . . . ?
C51 C50 C54 C53 1(2) . . . . ?
C82 N25 C98 N34 -88.5(12) . . . . ?
C82 N25 C98 C97 161.2(9) . . . . ?
C82 N25 C83 N26 -161.3(9) . . . . ?
C82 N25 C83 O28 21.4(17) . . . . ?
C82 N24 C99 N35 -78.8(14) 7_666 . . . ?
C82 N24 C99 C100 169.8(10) 7_666 . . . ?
C82 N24 C81 O27 7.7(18) 7_666 . . . ?
C82 N24 C81 N23 -170.3(10) 7_666 . . . ?
C56 N9 C73 N20 -86.2(16) . . . . ?
C56 N9 C73 C74 160.8(12) . . . . ?
C56 N9 C57 O19 14(2) . . . . ?
C56 N9 C57 N10 -164.1(12) . . . . ?
C56 N8 C55 O18 -9.1(19) . . . . ?
C56 N8 C55 N7 169.0(11) . . . . ?
C56 N8 C72 N21 75.3(18) . . . . ?
C56 N8 C72 C71 -170.5(11) . . . . ?
C100 N36 C94 N35 -2.8(14) . . . . ?
C100 N36 C94 O33 175.4(12) . . . . ?
C100 N36 C88 N30 83.1(15) . . . . ?
C100 N23 C81 N24 2.0(13) . . . . ?
C100 N23 C81 O27 -176.0(12) . . . . ?
C100 N23 C80 N37 -83.1(15) . . . . ?
C57 N9 C73 N20 117.1(14) . . . . ?
C57 N9 C73 C74 4.1(14) . . . . ?
C57 N9 C56 N8 -117.6(13) . . . . ?
C57 N10 C74 N19 -116.0(13) . . . . ?
C57 N10 C74 C73 -4.5(14) . . . . ?
C57 N10 C58 N11 110.9(14) . . . . ?
C44 N5 C49 C48 172.1(10) . . . . ?
C44 N5 C45 C46 -171.4(11) . . . . ?
C44 C41 C40 C39 176.5(13) . . . . ?
C65 N18 C75 N11 -115.4(15) . . . . ?
C65 N18 C75 C76 -5.6(15) . . . . ?
C65 N18 C66 N19 111.0(16) . . . . ?
C65 N17 C64 N16 -127.0(15) . . . . ?
C65 N17 C76 N12 118.6(14) . . . . ?
C65 N17 C76 C75 3.6(15) . . . . ?
C39 C38 C43 C42 -2.7(19) . . . . ?
C67 N19 C74 N10 117.6(13) . . . . ?
C67 N19 C74 C73 6.0(14) . . . . ?
C67 N19 C66 N18 -108.8(16) . . . . ?
C67 N20 C73 N9 -115.2(14) . . . . ?
C67 N20 C73 C74 -1.8(14) . . . . ?
C67 N20 C68 N21 117.2(17) . . . . ?
C71 N22 C69 O22 -178.3(13) . . . . ?
C71 N22 C69 N21 -2.6(14) . . . . ?
C71 N7 C55 O18 176.1(11) . . . . ?
C71 N7 C55 N8 -2.0(14) . . . . ?
C63 N16 C64 N17 133.3(13) . . . . ?
C63 N16 C77 N13 -124.4(15) . . . . ?
C63 N16 C77 C78 -10.9(15) . . . . ?
C63 N15 C78 N14 112.5(15) . . . . ?
C63 N15 C78 C77 -0.2(15) . . . . ?
C63 N15 C62 N7 -118.3(15) . . . 5_766 ?
C70 N14 C61 O21 -16(2) . . . . ?
C70 N14 C61 N13 164.0(12) . . . . ?
C70 N14 C78 N15 82.9(17) . . . . ?
C70 N14 C78 C77 -163.7(13) . . . . ?
C70 N22 C69 O22 -21(2) 5_766 . . . ?
C70 N22 C69 N21 155.0(12) 5_766 . . . ?
C70 N22 C71 N7 87.6(16) 5_766 . . . ?
C70 N22 C71 C72 -160.7(12) 5_766 . . . ?
C10 C11 C14 C15 17.7(19) . . . . ?
C10 C11 C14 C18 -165.3(14) . . . . ?
C15 C14 C18 C17 0(2) . . . . ?
C74 N19 C67 O23 173.3(12) . . . . ?
C74 N19 C67 N20 -7.4(15) . . . . ?
C74 N19 C66 N18 81.5(18) . . . . ?
C74 N10 C57 O19 -171.2(13) . . . . ?
C74 N10 C57 N9 7.1(14) . . . . ?
C74 N10 C58 N11 -90.9(16) . . . . ?
C33 C32 C29 C28 22.1(18) . . . . ?
C33 C32 C29 C30 -153.6(13) . . . . ?
C33 C32 C36 C35 4(2) . . . . ?
C64 N16 C63 O25 -22(2) . . . . ?
C64 N16 C63 N15 162.5(12) . . . . ?
C64 N16 C77 N13 85.7(17) . . . . ?
C64 N16 C77 C78 -160.8(12) . . . . ?
C64 N17 C65 O24 19(2) . . . . ?
C64 N17 C65 N18 -164.6(13) . . . . ?
C64 N17 C76 N12 -85.3(17) . . . . ?
C64 N17 C76 C75 159.7(13) . . . . ?
C40 C41 C44 N5 -70.5(17) . . . . ?
C60 N13 C61 O21 16(2) . . . . ?
C60 N13 C61 N14 -163.3(12) . . . . ?
C60 N13 C77 N16 -89.7(16) . . . . ?
C60 N13 C77 C78 158.3(12) . . . . ?
C60 N12 C59 O20 -16(2) . . . . ?
C60 N12 C59 N11 162.5(13) . . . . ?
C60 N12 C76 N17 83.7(16) . . . . ?
C60 N12 C76 C75 -161.8(12) . . . . ?
C75 N18 C65 O24 -176.0(14) . . . . ?
C75 N18 C65 N17 8.2(16) . . . . ?
C75 N18 C66 N19 -91.1(17) . . . . ?
C75 N11 C59 O20 175.1(12) . . . . ?
C75 N11 C59 N12 -3.7(15) . . . . ?
C75 N11 C58 N10 78.1(17) . . . . ?
C68 N21 C69 O22 10(2) . . . . ?
C68 N21 C69 N22 -166.3(12) . . . . ?
C68 N21 C72 N8 -82.2(18) . . . . ?
C68 N21 C72 C71 163.9(12) . . . . ?
C68 N20 C73 N9 76.0(18) . . . . ?
C68 N20 C73 C74 -170.7(14) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 175.0(13) . . . . ?
C36 C32 C29 C28 -160.2(14) . . . . ?
C36 C32 C29 C30 24.1(19) . . . . ?
C36 C32 C33 C34 -1(2) . . . . ?
C18 C14 C15 C16 -2.5(19) . . . . ?
C34 N4 C35 C36 2(3) . . . . ?
C77 N13 C61 O21 178.7(12) . . . . ?
C77 N13 C61 N14 -1.1(14) . . . . ?
C77 N13 C60 N12 85.5(16) . . . . ?
C77 N16 C63 O25 -173.3(15) . . . . ?
C77 N16 C63 N15 11.1(16) . . . . ?
C77 N16 C64 N17 -78.2(17) . . . . ?
C72 N8 C55 O18 -170.8(11) . . . . ?
C72 N8 C55 N7 7.3(14) . . . . ?
C72 N8 C56 N9 -78.9(15) . . . . ?
C72 N21 C69 O22 -175.3(12) . . . . ?
C72 N21 C69 N22 8.7(14) . . . . ?
C72 N21 C68 N20 83.7(19) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C76 N17 C65 O24 176.9(14) . . . . ?
C76 N17 C65 N18 -7.2(16) . . . . ?
C76 N17 C64 N16 79.0(18) . . . . ?
C76 N12 C59 O20 -175.5(12) . . . . ?
C76 N12 C59 N11 3.3(15) . . . . ?
C76 N12 C60 N13 -82.5(17) . . . . ?
C16 N2 C17 C18 -7(3) . . . . ?
C62 N7 C55 O18 3.5(19) 5_766 . . . ?
C62 N7 C55 N8 -174.6(11) 5_766 . . . ?
C62 N7 C71 N22 -79.0(16) 5_766 . . . ?
C62 N7 C71 C72 168.7(12) 5_766 . . . ?
C62 N15 C78 N14 -86.1(17) . . . . ?
C62 N15 C78 C77 161.2(13) . . . . ?
C62 N15 C63 N16 -167.7(13) . . . . ?
C62 N15 C63 O25 16(2) . . . . ?
C66 N18 C65 O24 -17(2) . . . . ?
C66 N18 C65 N17 167.6(13) . . . . ?
C66 N18 C75 N11 84.8(17) . . . . ?
C66 N18 C75 C76 -165.5(13) . . . . ?
C66 N19 C67 O23 2(2) . . . . ?
C66 N19 C67 N20 -178.2(12) . . . . ?
C66 N19 C74 N10 -71.7(17) . . . . ?
C66 N19 C74 C73 176.7(12) . . . . ?
C17 N2 C16 C15 5(3) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C59 N12 -176.8(12) . . . . ?
C58 N11 C75 N18 -74.2(18) . . . . ?
C58 N11 C75 C76 175.6(12) . . . . ?
C58 N10 C57 O19 -10(2) . . . . ?
C58 N10 C57 N9 168.1(11) . . . . ?
C58 N10 C74 N19 84.3(16) . . . . ?
C58 N10 C74 C73 -164.3(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.584 0.250 1004.0 160.1 ?
2 0.000 -0.462 0.750 1004.0 159.8 ?
3 0.191 0.332 0.689 56.2 23.3 ?
4 0.191 0.668 0.189 56.2 26.6 ?
5 0.183 0.139 0.411 8.4 0.0 ?
6 0.183 0.861 0.911 8.4 0.0 ?
7 0.309 0.168 0.311 56.2 25.2 ?
8 0.309 0.832 0.811 56.2 21.9 ?
9 0.500 -0.535 0.250 1004.0 160.1 ?
10 0.500 0.838 0.750 1004.0 159.8 ?
11 0.317 0.361 0.589 8.4 0.0 ?
12 0.317 0.639 0.089 8.4 0.0 ?
13 0.691 0.168 0.189 56.2 26.6 ?
14 0.691 0.832 0.689 56.2 23.3 ?
15 0.683 0.361 0.911 8.4 0.0 ?
16 0.683 0.639 0.411 8.4 0.0 ?
17 0.809 0.332 0.811 56.2 21.9 ?
18 0.809 0.668 0.311 56.2 25.2 ?
19 0.817 0.139 0.089 8.4 0.0 ?
20 0.817 0.861 0.589 8.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_320K_B1 
;
PROBLEM: D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to 
form hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_320K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_320K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.78Ang From O7 -2.60 eA-3
RESPONSE: The residual electron density 1.78 angstrom from O7 is low and is
 not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_320K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.83 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_320K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.04Ang From O17 . 1.72 eA-3
Check Calcd Resid. Dens. 0.78Ang From O17 . 1.61 eA-3
RESPONSE: The residual electron density from O17 is low and is
 not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_310K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218706'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.105(3)
_cell_length_b                   17.1636(12)
_cell_length_c                   36.026(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.878(2)
_cell_angle_gamma                90
_cell_volume                     24783(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7692.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128050
_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         27.575
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      310.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18065
_reflns_number_total             28121
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28121
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+417.1039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_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:
 C95(H95), C96(H96), C97(H97), C98(H98), C101(H101), C99(H99), C102(H102),
 C100(H100), C73(H73), C78(H78), C77(H77), C75(H75), C71(H71), C74(H74),
 C72(H72), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C80(H80A,H80B), C89(H89A,H89B), C93(H93A,H93B), C8(H8A,H8B),
 C91(H91A,H91B), C56(H56A,H56B), C84(H84A,H84B), C26(H26A,H26B), C88(H88A,H88B),
  C82(H82A,H82B), C44(H44A,H44B), C60(H60A,H60B), C62(H62A,H62B), C70(H70A,
 H70B), C66(H66A,H66B), C64(H64A,H64B), C58(H58A,H58B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C6(H6), C49(H49), C28(H28), C25(H25), C45(H45), C4(H4),
 C46(H46), C3(H3), C13(H13), C7(H7), C12(H12), C31(H31), C27(H27), C52(H52),
 C51(H51), C43(H43), C42(H42), C9(H9), C30(H30), C54(H54), C48(H48), C24(H24),
 C10(H10), C53(H53), C36(H36), C39(H39), C33(H33), C15(H15), C34(H34), C40(H40),
  C17(H17), C35(H35), C16(H16), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.16990(2) 0.13812(2) 1.15659(2) 0.02929(9) Uani 1 1 d . . . . .
U2 U 0.15672(2) -0.06682(2) 1.20807(2) 0.03042(9) Uani 1 1 d . . . . .
U3 U 0.09090(2) 0.08068(2) 1.13753(2) 0.04648(12) Uani 1 1 d . . . . .
O7 O 0.14356(15) 0.0424(4) 1.1668(3) 0.0388(16) Uani 1 1 d . . . . .
O10 O 0.15901(17) 0.2525(4) 1.1114(2) 0.0378(16) Uani 1 1 d . . . . .
O12 O 0.21795(16) 0.0614(4) 1.2174(2) 0.0383(16) Uani 1 1 d . . . . .
O13 O 0.20677(17) -0.0630(4) 1.2163(3) 0.0447(17) Uani 1 1 d . . . . .
O8 O 0.11249(15) 0.1644(4) 1.1120(3) 0.0402(17) Uani 1 1 d . . . . .
O14 O 0.18707(17) -0.1840(4) 1.2584(3) 0.0436(17) Uani 1 1 d . . . . .
O3 O 0.13933(18) -0.1293(4) 1.1591(2) 0.0465(18) Uani 1 1 d . . . . .
O2 O 0.17437(18) 0.1949(4) 1.2013(2) 0.0407(16) Uani 1 1 d . . . . .
O15 O 0.14069(18) -0.1501(4) 1.2482(3) 0.0459(18) Uani 1 1 d . . . . .
O6 O 0.10574(19) 0.1377(5) 1.1872(3) 0.056(2) Uani 1 1 d . . . . .
O18 O 0.04854(18) 0.1853(4) 1.0944(3) 0.059(2) Uani 1 1 d . . . . .
O1 O 0.16839(18) 0.0839(4) 1.1132(2) 0.0423(17) Uani 1 1 d . . . . .
O16 O 0.22376(18) 0.1970(5) 1.1824(3) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.233813 0.167283 1.174697 0.088 Uiso 1 1 d R U . . .
H16B H 0.237486 0.197882 1.212538 0.088 Uiso 1 1 d R U . . .
O4 O 0.1765(2) -0.0109(4) 1.2586(3) 0.0492(19) Uani 1 1 d . . . . .
O9 O 0.10357(19) -0.0334(4) 1.1818(3) 0.059(2) Uani 1 1 d . . . . .
O5 O 0.0725(2) 0.0254(5) 1.0860(3) 0.068(3) Uani 1 1 d . . . . .
O23 O -0.0605(2) 0.4526(6) 1.1126(3) 0.070(3) Uani 1 1 d . . . . .
N35 N 0.1142(2) 0.8979(6) 0.8487(3) 0.050(2) Uani 1 1 d . . . . .
O26 O 0.2760(2) 0.4549(5) 0.9392(3) 0.053(2) Uani 1 1 d . . . . .
N29 N 0.3377(2) 0.6478(5) 0.9396(3) 0.0373(19) Uani 1 1 d . . . . .
O29 O 0.30016(18) 0.8512(4) 0.8962(3) 0.0476(18) Uani 1 1 d . . . . .
N26 N 0.2055(2) 0.8813(4) 0.8258(3) 0.0362(18) Uani 1 1 d . . . . .
N38 N 0.2998(2) 0.5376(5) 0.9160(3) 0.0372(19) Uani 1 1 d . . . . .
N28 N 0.29246(19) 0.7214(5) 0.8741(3) 0.0362(18) Uani 1 1 d . . . . .
C19 C 0.2288(2) -0.0076(5) 1.2283(3) 0.0209(16) Uani 1 1 d . U . . .
N33 N 0.1671(2) 0.7729(5) 0.7996(3) 0.0393(19) Uani 1 1 d . . . . .
O19 O 0.0810(2) 0.3498(5) 1.1875(3) 0.064(2) Uani 1 1 d . . . . .
N32 N 0.2118(2) 0.6910(4) 0.8152(3) 0.0369(19) Uani 1 1 d . . . . .
N34 N 0.1331(2) 0.8430(5) 0.8065(3) 0.046(2) Uani 1 1 d . . . . .
O28 O 0.2290(2) 0.9797(5) 0.8801(3) 0.054(2) Uani 1 1 d . . . . .
O32 O 0.1323(2) 0.7081(5) 0.8117(3) 0.064(2) Uani 1 1 d . . . . .
N31 N 0.2553(2) 0.6102(5) 0.8498(3) 0.0391(19) Uani 1 1 d . . . . .
N1 N 0.1618(2) 0.5889(5) 0.9930(3) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.1826(3) -0.4360(5) 1.4127(4) 0.052(3) Uani 1 1 d . . . . .
N23 N 0.3496(2) 0.4741(5) 1.0655(3) 0.046(2) Uani 1 1 d . . . . .
O33 O 0.3956(2) 0.7095(5) 1.1215(3) 0.065(2) Uani 1 1 d . . . . .
O11 O 0.1151(2) 0.2184(5) 1.0409(3) 0.071(3) Uani 1 1 d . . . . .
O31 O 0.2086(2) 0.5728(4) 0.8424(3) 0.055(2) Uani 1 1 d . . . . .
N37 N 0.3322(2) 0.4885(5) 0.9870(3) 0.043(2) Uani 1 1 d . . . . .
N36 N 0.3858(2) 0.5866(5) 1.0897(3) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.3072(2) -0.1198(6) 1.3008(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.315320 -0.164762 1.318836 0.046 Uiso 1 1 calc R U . . .
O30 O 0.3673(2) 0.7345(5) 1.0001(3) 0.060(2) Uani 1 1 d . . . . .
N27 N 0.2492(2) 0.8021(4) 0.8360(3) 0.0356(18) Uani 1 1 d . . . . .
O21 O 0.1098(2) 0.6754(6) 1.1135(4) 0.085(3) Uani 1 1 d . . . . .
N24 N 0.1518(2) 1.0083(5) 0.8746(3) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.3871(2) -0.0909(5) 1.3675(3) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.3281(2) -0.0751(6) 1.2962(3) 0.035(2) Uani 1 1 d . . . . .
O20 O 0.1103(2) 0.5504(5) 1.2013(3) 0.068(2) Uani 1 1 d . . . . .
O27 O 0.1964(2) 1.0680(5) 0.9409(3) 0.066(2) Uani 1 1 d . . . . .
N25 N 0.1733(2) 0.9492(5) 0.8371(3) 0.044(2) Uani 1 1 d . . . . .
O24 O -0.0337(2) 0.6473(6) 1.1099(4) 0.076(3) Uani 1 1 d . . . . .
C37 C 0.1654(2) -0.1964(6) 1.2648(3) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.0311(2) 0.3070(7) 1.1690(4) 0.061(3) Uani 1 1 d . . . . .
C95 C 0.2656(3) 0.6752(5) 0.8356(4) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.271248 0.658014 0.815178 0.046 Uiso 1 1 calc R U . . .
C96 C 0.2354(2) 0.7297(6) 0.8101(4) 0.040(2) Uani 1 1 d . . . . .
H96 H 0.226266 0.736194 0.777412 0.048 Uiso 1 1 calc R U . . .
C97 C 0.1720(2) 0.8516(5) 0.7913(3) 0.033(2) Uani 1 1 d . . . . .
H97 H 0.165756 0.857229 0.759907 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1383(3) 0.4936(5) 1.0207(4) 0.039(2) Uani 1 1 d . . . . .
N30 N 0.3678(2) 0.6025(6) 1.0116(3) 0.047(2) Uani 1 1 d . . . . .
O22 O -0.0818(2) 0.3379(6) 1.0152(4) 0.081(3) Uani 1 1 d . . . . .
C21 C 0.2746(2) -0.0982(5) 1.2791(3) 0.032(2) Uani 1 1 d . . . . .
H21 H 0.260556 -0.129449 1.281449 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2625(2) -0.0289(5) 1.2532(3) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.0725(2) 0.7761(6) 1.0674(4) 0.064(3) Uani 1 1 d . . . . .
C86 C 0.3277(3) 0.7009(7) 0.9022(4) 0.045(3) Uani 1 1 d . . . . .
H86A H 0.332487 0.677293 0.882311 0.054 Uiso 1 1 calc R U . . .
H86B H 0.340835 0.748134 0.915078 0.054 Uiso 1 1 calc R U . . .
C1 C 0.1369(3) 0.2660(6) 1.0682(4) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.1629(3) 0.4729(6) 1.0669(4) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.179314 0.508162 1.087758 0.053 Uiso 1 1 calc R U . . .
C80 C 0.3415(3) 0.4370(6) 1.0243(4) 0.048(3) Uani 1 1 d . . . . .
H80A H 0.360650 0.406812 1.032259 0.058 Uiso 1 1 calc R U . . .
H80B H 0.323289 0.400920 1.013305 0.058 Uiso 1 1 calc R U . . .
N10 N 0.0513(2) 0.4194(6) 1.2060(4) 0.055(3) Uani 1 1 d . . . . .
C79 C 0.3003(3) 0.4901(6) 0.9470(4) 0.039(2) Uani 1 1 d . . . . .
C49 C 0.2150(3) -0.4243(7) 1.4454(5) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.230212 -0.439349 1.440084 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4322(3) -0.1379(7) 1.4412(4) 0.053(3) Uani 1 1 d . . . . .
H28 H 0.445669 -0.178750 1.460336 0.064 Uiso 1 1 calc R U . . .
N16 N 0.0215(3) 0.7789(6) 1.0932(4) 0.065(3) Uani 1 1 d . . . . .
C90 C 0.2234(3) 0.6198(6) 0.8363(4) 0.041(2) Uani 1 1 d . . . . .
N18 N 0.0117(3) 0.5923(7) 1.1765(4) 0.068(3) Uani 1 1 d . . . . .
N6 N 0.2292(3) -0.2565(7) 1.6173(4) 0.062(3) Uani 1 1 d . . . . .
C2 C 0.1380(3) 0.3448(6) 1.0520(3) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.2838(2) 0.0177(6) 1.2506(3) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.276497 0.065632 1.235556 0.047 Uiso 1 1 calc R U . . .
O25 O -0.0305(2) 0.7998(6) 1.0237(4) 0.091(3) Uani 1 1 d . . . . .
N13 N 0.0787(3) 0.7398(7) 1.1321(5) 0.071(3) Uani 1 1 d . . . . .
N19 N -0.0049(3) 0.4589(7) 1.1764(4) 0.068(3) Uani 1 1 d . . . . .
N7 N -0.0071(2) 0.1593(6) 1.0410(4) 0.059(3) Uani 1 1 d . . . . .
N22 N -0.0598(2) 0.2240(6) 1.0076(5) 0.068(3) Uani 1 1 d . . . . .
C45 C 0.1601(3) -0.4156(7) 1.4190(4) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.137672 -0.426106 1.396222 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1129(3) 0.4413(6) 0.9905(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.096053 0.455751 0.960137 0.051 Uiso 1 1 calc R U . . .
C98 C 0.1496(3) 0.9000(6) 0.7971(4) 0.040(2) Uani 1 1 d . . . . .
H98 H 0.133647 0.930908 0.769353 0.047 Uiso 1 1 calc R U . . .
C81 C 0.1697(3) 1.0366(6) 0.9191(4) 0.047(3) Uani 1 1 d . . . . .
C89 C 0.2730(3) 0.5369(6) 0.8672(4) 0.047(3) Uani 1 1 d . . . . .
H89A H 0.257299 0.496341 0.860934 0.057 Uiso 1 1 calc R U . . .
H89B H 0.281905 0.523891 0.850349 0.057 Uiso 1 1 calc R U . . .
N8 N 0.0100(2) 0.2103(6) 1.1079(4) 0.060(3) Uani 1 1 d . . . . .
C46 C 0.1700(3) -0.3792(7) 1.4592(4) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.154016 -0.363373 1.462962 0.062 Uiso 1 1 calc R U . . .
C87 C 0.3575(3) 0.6697(6) 0.9847(4) 0.042(2) Uani 1 1 d . . . . .
C38 C 0.1667(3) -0.2668(6) 1.2912(3) 0.038(2) Uani 1 1 d . . . . .
N15 N 0.0188(3) 0.8316(6) 1.0354(4) 0.071(3) Uani 1 1 d . . . . .
C101 C 0.3324(3) 0.5648(6) 0.9327(3) 0.039(2) Uani 1 1 d . . . . .
H101 H 0.339213 0.544299 0.914158 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1132(3) 0.3687(7) 1.0060(4) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.096426 0.333726 0.985608 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4669(3) -0.0457(7) 1.5079(4) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.1934(3) 0.5713(6) 1.0220(4) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.201090 0.546483 1.049726 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2135(3) -0.3261(6) 1.5372(4) 0.048(3) Uani 1 1 d . . . . .
N17 N 0.0194(3) 0.6938(7) 1.1459(4) 0.074(3) Uani 1 1 d . . . . .
C83 C 0.2044(3) 0.9426(6) 0.8501(4) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.1620(3) 0.3969(6) 1.0810(4) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.178547 0.381920 1.111423 0.045 Uiso 1 1 calc R U . . .
C93 C 0.1056(3) 0.8613(7) 0.8067(4) 0.049(3) Uani 1 1 d . . . . .
H93A H 0.093449 0.813603 0.801871 0.058 Uiso 1 1 calc R U . . .
H93B H 0.090648 0.895574 0.780767 0.058 Uiso 1 1 calc R U . . .
N11 N 0.0702(3) 0.5513(7) 1.2142(4) 0.063(3) Uani 1 1 d . . . . .
C99 C 0.1187(3) 0.9805(7) 0.8572(4) 0.045(3) Uani 1 1 d . . . . .
H99 H 0.101048 1.010502 0.830194 0.054 Uiso 1 1 calc R U . . .
C94 C 0.3898(3) 0.6407(7) 1.1213(4) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.2050(3) 0.6266(6) 0.9717(4) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.2154(3) 0.5888(7) 1.0126(4) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.237777 0.575156 1.033867 0.058 Uiso 1 1 calc R U . . .
C61 C 0.0896(3) 0.7256(7) 1.1054(5) 0.063(4) Uani 1 1 d . . . . .
N21 N -0.0454(2) 0.2565(7) 1.0771(5) 0.073(4) Uani 1 1 d . . . . .
C8 C 0.1374(3) 0.5766(6) 1.0037(4) 0.046(3) Uani 1 1 d . . . . .
H8A H 0.115081 0.587215 0.976059 0.055 Uiso 1 1 calc R U . . .
H8B H 0.142215 0.613563 1.027379 0.055 Uiso 1 1 calc R U . . .
C85 C 0.2821(2) 0.7955(5) 0.8717(4) 0.036(2) Uani 1 1 d . . . . .
C47 C 0.2030(3) -0.3656(6) 1.4939(4) 0.047(3) Uani 1 1 d . . . . .
C102 C 0.3544(3) 0.5309(6) 0.9832(4) 0.042(2) Uani 1 1 d . . . . .
H102 H 0.372318 0.497699 0.988439 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3909(3) -0.0194(6) 1.3854(4) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.376736 0.020775 1.366498 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4374(2) -0.0625(7) 1.4594(4) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.4069(3) -0.1512(6) 1.3946(4) 0.051(3) Uani 1 1 d . . . . .
H27 H 0.403566 -0.200746 1.382023 0.062 Uiso 1 1 calc R U . . .
C52 C 0.2060(4) -0.2296(8) 1.5763(5) 0.062(3) Uani 1 1 d . . . . .
H52 H 0.195109 -0.184521 1.575030 0.075 Uiso 1 1 calc R U . . .
C100 C 0.3816(3) 0.5082(7) 1.1005(4) 0.048(3) Uani 1 1 d . . . . .
H100 H 0.399972 0.474165 1.107972 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0875(3) 0.5826(8) 1.1999(4) 0.059(3) Uani 1 1 d . . . . .
N20 N -0.0245(3) 0.3460(7) 1.1413(4) 0.064(3) Uani 1 1 d . . . . .
C51 C 0.1962(3) -0.2598(6) 1.5360(5) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.178566 -0.238268 1.508008 0.066 Uiso 1 1 calc R U . . .
C55 C 0.0201(3) 0.1852(7) 1.0829(5) 0.059(3) Uani 1 1 d . . . . .
N12 N 0.0774(3) 0.6571(7) 1.1837(4) 0.070(3) Uani 1 1 d . . . . .
C91 C 0.1765(3) 0.7066(6) 0.7857(4) 0.040(2) Uani 1 1 d . . . . .
H91A H 0.169173 0.714717 0.754253 0.048 Uiso 1 1 calc R U . . .
H91B H 0.164873 0.661074 0.785501 0.048 Uiso 1 1 calc R U . . .
C43 C 0.1907(3) -0.3227(6) 1.3058(4) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.206427 -0.316788 1.300197 0.058 Uiso 1 1 calc R U . . .
C42 C 0.1914(3) -0.3869(6) 1.3287(4) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.207743 -0.424437 1.338680 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1503(3) 0.6218(8) 0.9524(5) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.127675 0.632655 0.931609 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1681(3) -0.3973(6) 1.3374(4) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.4153(3) -0.0060(7) 1.4304(4) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.417228 0.043451 1.442387 0.065 Uiso 1 1 calc R U . . .
C57 C 0.0572(3) 0.3584(8) 1.1873(4) 0.054(3) Uani 1 1 d . . . . .
C56 C 0.0337(3) 0.2284(7) 1.1578(5) 0.063(4) Uani 1 1 d . . . . .
H56A H 0.029765 0.192901 1.175025 0.076 Uiso 1 1 calc R U . . .
H56B H 0.056258 0.219596 1.167798 0.076 Uiso 1 1 calc R U . . .
C84 C 0.2313(3) 0.8744(5) 0.8200(4) 0.041(2) Uani 1 1 d . . . . .
H84A H 0.221415 0.880332 0.787317 0.049 Uiso 1 1 calc R U . . .
H84B H 0.247044 0.916765 0.836527 0.049 Uiso 1 1 calc R U . . .
C73 C 0.0087(3) 0.3275(9) 1.1800(5) 0.065(4) Uani 1 1 d . . . . .
H73 H 0.008941 0.288008 1.199789 0.078 Uiso 1 1 calc R U . . .
N4 N 0.5246(3) -0.0102(9) 1.5972(4) 0.080(4) Uani 1 1 d . . . . .
C26 C 0.3635(2) -0.1032(7) 1.3164(4) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.362820 -0.158197 1.309660 0.060 Uiso 1 1 calc R U . . .
H26B H 0.371601 -0.075258 1.301528 0.060 Uiso 1 1 calc R U . . .
C88 C 0.3952(3) 0.6037(8) 1.0599(4) 0.052(3) Uani 1 1 d . . . . .
H88A H 0.405542 0.654766 1.067751 0.063 Uiso 1 1 calc R U . . .
H88B H 0.411700 0.565934 1.065637 0.063 Uiso 1 1 calc R U . . .
C54 C 0.2388(3) -0.3543(7) 1.5803(4) 0.058(3) Uani 1 1 d . . . . .
H54 H 0.250702 -0.398045 1.582627 0.070 Uiso 1 1 calc R U . . .
C48 C 0.2262(3) -0.3907(7) 1.4865(4) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.248932 -0.384319 1.509553 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3162(3) -0.0069(7) 1.2703(4) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.329837 0.022302 1.266148 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1710(4) 0.6404(8) 0.9403(5) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.162259 0.661887 0.911367 0.080 Uiso 1 1 calc R U . . .
C82 C 0.1620(3) 1.0208(6) 0.8459(4) 0.051(3) Uani 1 1 d . . . . .
H82A H 0.179996 1.058571 0.860640 0.061 Uiso 1 1 calc R U . . .
H82B H 0.143504 1.042450 0.816540 0.061 Uiso 1 1 calc R U . . .
C63 C -0.0003(3) 0.8038(8) 1.0491(6) 0.072(4) Uani 1 1 d . . . . .
C92 C 0.1430(3) 0.7695(7) 0.8062(4) 0.047(3) Uani 1 1 d . . . . .
C78 C 0.0535(3) 0.8325(7) 1.0731(5) 0.070(4) Uani 1 1 d . . . . .
H78 H 0.062900 0.885034 1.078798 0.084 Uiso 1 1 calc R U . . .
C69 C -0.0635(3) 0.2791(9) 1.0316(6) 0.066(4) Uani 1 1 d . . . . .
C65 C -0.0042(4) 0.6435(9) 1.1412(5) 0.068(4) Uani 1 1 d . . . . .
C14 C 0.2288(4) 0.6533(7) 0.9636(5) 0.059(3) Uani 1 1 d . . . . .
C53 C 0.2469(3) -0.3192(8) 1.6198(4) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.264576 -0.338142 1.648576 0.077 Uiso 1 1 calc R U . . .
C44 C 0.1704(4) -0.4650(7) 1.3654(4) 0.060(3) Uani 1 1 d . . . . .
H44A H 0.185807 -0.503504 1.368391 0.072 Uiso 1 1 calc R U . . .
H44B H 0.148719 -0.489337 1.350023 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4677(3) 0.0175(10) 1.5313(5) 0.078(5) Uani 1 1 d . . . . .
H36 H 0.449128 0.049309 1.518722 0.093 Uiso 1 1 calc R U . . .
C39 C 0.1433(3) -0.2769(7) 1.2986(4) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.126580 -0.239978 1.287986 0.070 Uiso 1 1 calc R U . . .
N2 N 0.2760(5) 0.7132(10) 0.9525(7) 0.101(6) Uani 1 1 d . . . . .
C33 C 0.4957(3) -0.0920(7) 1.5301(4) 0.061(3) Uani 1 1 d . . . . .
H33 H 0.496351 -0.135745 1.515459 0.073 Uiso 1 1 calc R U . . .
C60 C 0.0963(3) 0.7125(9) 1.1782(6) 0.078(5) Uani 1 1 d . . . . .
H60A H 0.102031 0.756389 1.198635 0.094 Uiso 1 1 calc R U . . .
H60B H 0.116927 0.688269 1.187280 0.094 Uiso 1 1 calc R U . . .
C77 C 0.0551(3) 0.8027(7) 1.1140(5) 0.070(4) Uani 1 1 d . . . . .
H77 H 0.062345 0.843531 1.137251 0.084 Uiso 1 1 calc R U . . .
C75 C 0.0467(3) 0.6083(9) 1.2100(5) 0.066(4) Uani 1 1 d . . . . .
H75 H 0.052151 0.620139 1.240402 0.079 Uiso 1 1 calc R U . . .
C71 C -0.0369(3) 0.1652(7) 1.0379(5) 0.062(4) Uani 1 1 d . . . . .
H71 H -0.048059 0.114566 1.030395 0.074 Uiso 1 1 calc R U . . .
C67 C -0.0328(3) 0.4195(9) 1.1404(5) 0.061(3) Uani 1 1 d . . . . .
C15 C 0.2198(4) 0.7120(9) 0.9306(5) 0.070(4) Uani 1 1 d . . . . .
H15 H 0.198414 0.732779 0.911679 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5233(3) -0.0712(10) 1.5747(5) 0.075(4) Uani 1 1 d . . . . .
H34 H 0.542081 -0.103078 1.589195 0.090 Uiso 1 1 calc R U . . .
C40 C 0.1443(4) -0.3415(8) 1.3218(5) 0.067(4) Uani 1 1 d . . . . .
H40 H 0.128330 -0.347308 1.326960 0.080 Uiso 1 1 calc R U . . .
C74 C 0.0224(3) 0.4061(9) 1.2056(5) 0.068(4) Uani 1 1 d . . . . .
H74 H 0.028491 0.403697 1.237066 0.081 Uiso 1 1 calc R U . . .
C72 C -0.0247(3) 0.1912(8) 1.0855(6) 0.075(4) Uani 1 1 d . . . . .
H72 H -0.026930 0.149636 1.102150 0.090 Uiso 1 1 calc R U . . .
C62 C -0.0049(3) 0.1235(8) 1.0068(6) 0.085(5) Uani 1 1 d . . . . .
H62A H -0.016237 0.073623 0.998347 0.102 Uiso 1 1 calc R U . . .
H62B H 0.018431 0.113256 1.020948 0.102 Uiso 1 1 calc R U . . .
C70 C 0.0845(3) 0.7865(9) 1.0411(6) 0.090(6) Uani 1 1 d . . . . .
H70A H 0.102549 0.749934 1.051853 0.108 Uiso 1 1 calc R U . . .
H70B H 0.093652 0.838669 1.046553 0.108 Uiso 1 1 calc R U . . .
C66 C -0.0051(4) 0.5423(10) 1.1872(6) 0.080(4) Uani 1 1 d . . . . .
H66A H -0.028097 0.559402 1.170107 0.096 Uiso 1 1 calc R U . . .
H66B H 0.005047 0.547066 1.219980 0.096 Uiso 1 1 calc R U . . .
C64 C 0.0091(4) 0.7692(10) 1.1210(6) 0.088(5) Uani 1 1 d . . . . .
H64A H -0.015064 0.772337 1.100795 0.106 Uiso 1 1 calc R U . . .
H64B H 0.017533 0.811274 1.143374 0.106 Uiso 1 1 calc R U . . .
C76 C 0.0524(3) 0.6805(8) 1.1896(5) 0.072(4) Uani 1 1 d . . . . .
H76 H 0.059782 0.725607 1.210292 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2830(5) 0.6564(11) 0.9820(9) 0.115(8) Uani 1 1 d . . . . .
H17 H 0.304495 0.636041 0.999807 0.138 Uiso 1 1 calc R U . . .
C35 C 0.4980(4) 0.0332(10) 1.5758(5) 0.082(5) Uani 1 1 d . . . . .
H35 H 0.498934 0.078295 1.590755 0.098 Uiso 1 1 calc R U . . .
C58 C 0.0766(3) 0.4759(9) 1.2345(4) 0.070(4) Uani 1 1 d . . . . .
H58A H 0.079263 0.480644 1.263397 0.084 Uiso 1 1 calc R U . . .
H58B H 0.097540 0.456872 1.241971 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2457(6) 0.7369(10) 0.9284(6) 0.094(6) Uani 1 1 d . . . . .
H16 H 0.240043 0.775459 0.906688 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2605(4) 0.6259(9) 0.9879(6) 0.083(5) Uani 1 1 d . . . . .
H18 H 0.267078 0.585610 1.009020 0.100 Uiso 1 1 calc R U . . .
C68 C -0.0484(4) 0.2903(9) 1.1114(7) 0.087(5) Uani 1 1 d . . . . .
H68A H -0.070284 0.314164 1.095173 0.105 Uiso 1 1 calc R U . . .
H68B H -0.047517 0.248331 1.130172 0.105 Uiso 1 1 calc R U . . .
O17 O 0.0367(3) 0.0399(6) 1.1310(4) 0.092(3) Uani 1 1 d . U . . .
H17A H 0.024596 0.079847 1.124353 0.137 Uiso 1 1 d R U . . .
H17B H 0.042486 0.025637 1.157423 0.137 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7212(6) . ?
U1 O7 2.272(6) . ?
U1 O10 2.395(6) . ?
U1 O12 2.449(6) . ?
U1 O8 2.348(6) . ?
U1 O2 1.779(7) . ?
U1 O1 1.780(7) . ?
U1 O16 2.482(7) . ?
U2 U3 3.6993(5) . ?
U2 O7 2.231(6) . ?
U2 O13 2.342(6) . ?
U2 O14 2.517(7) . ?
U2 O3 1.781(7) . ?
U2 O15 2.485(7) . ?
U2 O4 1.748(7) . ?
U2 O9 2.301(7) . ?
U2 C37 2.873(10) . ?
U3 O7 2.273(6) . ?
U3 O8 2.297(7) . ?
U3 O6 1.766(9) . ?
U3 O18 2.487(7) . ?
U3 O9 2.359(7) . ?
U3 O5 1.771(9) . ?
U3 O17 2.672(11) . ?
O10 C1 1.279(12) . ?
O12 C19 1.263(10) . ?
O13 C19 1.319(10) . ?
O14 C37 1.257(11) . ?
O15 C37 1.278(11) . ?
O18 C55 1.223(14) . ?
O16 H16A 0.8702 . ?
O16 H16B 0.8706 . ?
O23 C67 1.257(15) . ?
N35 C93 1.443(13) . ?
N35 C99 1.439(14) . ?
N35 C94 1.381(14) 7_567 ?
O26 C79 1.232(12) . ?
N29 C86 1.445(13) . ?
N29 C87 1.353(13) . ?
N29 C101 1.443(12) . ?
O29 C85 1.247(11) . ?
N26 C97 1.455(12) . ?
N26 C83 1.389(13) . ?
N26 C84 1.437(13) . ?
N38 C79 1.371(13) . ?
N38 C89 1.436(13) . ?
N38 C101 1.438(13) . ?
N28 C95 1.457(12) . ?
N28 C86 1.455(12) . ?
N28 C85 1.358(12) . ?
C19 C20 1.405(11) . ?
N33 C97 1.437(12) . ?
N33 C91 1.432(13) . ?
N33 C92 1.363(13) . ?
O19 C57 1.197(14) . ?
N32 C96 1.461(13) . ?
N32 C90 1.372(13) . ?
N32 C91 1.440(13) . ?
N34 C98 1.445(13) . ?
N34 C93 1.421(14) . ?
N34 C92 1.358(14) . ?
O28 C83 1.223(12) . ?
O32 C92 1.249(13) . ?
N31 C95 1.444(12) . ?
N31 C90 1.372(13) . ?
N31 C89 1.448(13) . ?
N1 C13 1.304(14) . ?
N1 C8 1.504(13) . ?
N1 C9 1.332(14) . ?
N5 C49 1.327(16) . ?
N5 C45 1.324(14) . ?
N5 C44 1.510(15) . ?
N23 C80 1.433(13) . ?
N23 C81 1.384(14) 7_567 ?
N23 C100 1.444(14) . ?
O33 C94 1.216(14) . ?
O11 C1 1.243(13) . ?
O31 C90 1.204(12) . ?
N37 C80 1.430(13) . ?
N37 C79 1.367(13) . ?
N37 C102 1.405(14) . ?
N36 C94 1.387(14) . ?
N36 C100 1.449(14) . ?
N36 C88 1.441(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(14) . ?
C22 C21 1.370(13) . ?
O30 C87 1.209(12) . ?
N27 C96 1.456(13) . ?
N27 C85 1.354(13) . ?
N27 C84 1.434(12) . ?
O21 C61 1.224(15) . ?
N24 C81 1.375(14) . ?
N24 C99 1.456(14) . ?
N24 C82 1.416(14) . ?
N3 C31 1.344(13) . ?
N3 C27 1.359(13) . ?
N3 C26 1.491(13) . ?
C23 C26 1.535(13) . ?
C23 C24 1.389(14) . ?
O20 C59 1.240(15) . ?
O27 C81 1.199(13) . ?
N25 C98 1.465(13) . ?
N25 C83 1.333(14) . ?
N25 C82 1.465(13) . ?
O24 C65 1.207(16) . ?
C37 C38 1.513(14) . ?
N9 C57 1.374(16) . ?
N9 C56 1.437(17) . ?
N9 C73 1.439(15) . ?
C95 H95 0.9800 . ?
C95 C96 1.529(14) . ?
C96 H96 0.9800 . ?
C97 H97 0.9800 . ?
C97 C98 1.508(14) . ?
C5 C6 1.397(15) . ?
C5 C4 1.395(15) . ?
C5 C8 1.540(13) . ?
N30 C87 1.390(14) . ?
N30 C102 1.479(13) . ?
N30 C88 1.429(14) . ?
O22 C69 1.250(16) . ?
C21 H21 0.9300 . ?
C21 C20 1.405(12) . ?
C20 C25 1.382(13) . ?
N14 C61 1.398(17) . ?
N14 C78 1.457(17) . ?
N14 C70 1.403(19) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C1 C2 1.486(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.411(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
N10 C57 1.372(16) . ?
N10 C74 1.457(16) . ?
N10 C58 1.428(18) . ?
C49 H49 0.9300 . ?
C49 C48 1.358(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.402(16) . ?
C28 C27 1.387(16) . ?
N16 C63 1.349(18) . ?
N16 C77 1.431(16) . ?
N16 C64 1.47(2) . ?
N18 C65 1.343(18) . ?
N18 C75 1.439(16) . ?
N18 C66 1.409(19) . ?
N6 C52 1.299(17) . ?
N6 C53 1.363(16) . ?
C2 C3 1.408(14) . ?
C2 C7 1.351(14) . ?
C25 H25 0.9300 . ?
C25 C24 1.388(14) . ?
O25 C63 1.211(14) . ?
N13 C61 1.383(19) . ?
N13 C60 1.414(19) . ?
N13 C77 1.437(16) . ?
N19 C67 1.385(18) . ?
N19 C74 1.437(16) . ?
N19 C66 1.485(19) . ?
N7 C55 1.364(16) . ?
N7 C71 1.434(14) . ?
N7 C62 1.44(2) . ?
N22 C69 1.368(18) . ?
N22 C71 1.423(15) . ?
N22 C70 1.43(2) 5_567 ?
C45 H45 0.9300 . ?
C45 C46 1.367(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(14) . ?
C98 H98 0.9800 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
N8 C55 1.338(17) . ?
N8 C56 1.477(17) . ?
N8 C72 1.450(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.367(16) . ?
C38 C43 1.373(14) . ?
C38 C39 1.362(15) . ?
N15 C63 1.398(19) . ?
N15 C78 1.425(16) . ?
N15 C62 1.457(19) 5_567 ?
C101 H101 0.9800 . ?
C101 C102 1.565(14) . ?
C3 H3 0.9300 . ?
C32 C29 1.490(15) . ?
C32 C36 1.359(18) . ?
C32 C33 1.404(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(15) . ?
C50 C47 1.478(16) . ?
C50 C51 1.416(15) . ?
C50 C54 1.376(16) . ?
N17 C65 1.392(19) . ?
N17 C64 1.479(19) . ?
N17 C76 1.462(17) . ?
C7 H7 0.9300 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
N11 C59 1.356(17) . ?
N11 C75 1.467(16) . ?
N11 C58 1.426(18) . ?
C99 H99 0.9800 . ?
C99 C100 1.549(15) 7_567 ?
C11 C12 1.392(16) . ?
C11 C10 1.387(18) . ?
C11 C14 1.461(16) . ?
C12 H12 0.9300 . ?
N21 C69 1.368(19) . ?
N21 C72 1.432(16) . ?
N21 C68 1.45(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C47 C48 1.404(16) . ?
C102 H102 0.9800 . ?
C31 H31 0.9300 . ?
C31 C30 1.341(16) . ?
C29 C30 1.366(14) . ?
C27 H27 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.328(17) . ?
C100 H100 0.9800 . ?
C59 N12 1.371(17) . ?
N20 C73 1.426(16) . ?
N20 C67 1.323(17) . ?
N20 C68 1.399(18) . ?
C51 H51 0.9300 . ?
N12 C60 1.437(18) . ?
N12 C76 1.449(17) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.364(14) . ?
C42 H42 0.9300 . ?
C42 C41 1.391(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(17) . ?
C41 C44 1.495(15) . ?
C41 C40 1.359(16) . ?
C30 H30 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C73 H73 0.9800 . ?
C73 C74 1.54(2) . ?
N4 C34 1.303(19) . ?
N4 C35 1.30(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.362(17) . ?
C48 H48 0.9300 . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C78 H78 0.9800 . ?
C78 C77 1.52(2) . ?
C14 C15 1.410(18) . ?
C14 C18 1.36(2) . ?
C53 H53 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.424(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(16) . ?
N2 C17 1.33(3) . ?
N2 C16 1.28(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(18) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C77 H77 0.9800 . ?
C75 H75 0.9800 . ?
C75 C76 1.55(2) . ?
C71 H71 0.9800 . ?
C71 C72 1.50(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.41(2) . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
C74 H74 0.9800 . ?
C72 H72 0.9800 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C76 H76 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.37(2) . ?
C35 H35 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8502 . ?

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 35.05(15) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 79.7(2) . . ?
O7 U1 O8 70.0(2) . . ?
O7 U1 O16 147.2(2) . . ?
O10 U1 U3 107.96(16) . . ?
O10 U1 O12 138.5(2) . . ?
O10 U1 O16 70.9(2) . . ?
O12 U1 U3 112.88(16) . . ?
O12 U1 O16 67.6(2) . . ?
O8 U1 U3 36.29(16) . . ?
O8 U1 O10 72.0(2) . . ?
O8 U1 O12 149.2(2) . . ?
O8 U1 O16 142.0(2) . . ?
O2 U1 U3 81.6(2) . . ?
O2 U1 O7 91.1(3) . . ?
O2 U1 O10 91.1(3) . . ?
O2 U1 O12 87.9(3) . . ?
O2 U1 O8 87.2(3) . . ?
O2 U1 O1 175.7(3) . . ?
O2 U1 O16 85.4(3) . . ?
O1 U1 U3 102.7(2) . . ?
O1 U1 O7 92.4(3) . . ?
O1 U1 O10 87.7(3) . . ?
O1 U1 O12 90.2(3) . . ?
O1 U1 O8 96.4(3) . . ?
O1 U1 O16 90.3(3) . . ?
O16 U1 U3 167.0(2) . . ?
O7 U2 U3 35.16(16) . . ?
O7 U2 O13 85.8(2) . . ?
O7 U2 O14 163.8(2) . . ?
O7 U2 O15 143.3(2) . . ?
O7 U2 O9 73.2(2) . . ?
O7 U2 C37 169.3(3) . . ?
O13 U2 U3 120.88(19) . . ?
O13 U2 O14 78.1(2) . . ?
O13 U2 O15 129.6(2) . . ?
O13 U2 C37 103.8(3) . . ?
O14 U2 U3 161.05(15) . . ?
O14 U2 C37 25.9(2) . . ?
O3 U2 U3 91.6(2) . . ?
O3 U2 O7 94.2(3) . . ?
O3 U2 O13 89.6(3) . . ?
O3 U2 O14 87.5(3) . . ?
O3 U2 O15 95.3(3) . . ?
O3 U2 O9 89.1(3) . . ?
O3 U2 C37 90.7(3) . . ?
O15 U2 U3 109.10(16) . . ?
O15 U2 O14 52.2(2) . . ?
O15 U2 C37 26.4(2) . . ?
O4 U2 U3 93.2(3) . . ?
O4 U2 O7 89.4(3) . . ?
O4 U2 O13 87.5(3) . . ?
O4 U2 O14 88.2(3) . . ?
O4 U2 O3 175.2(4) . . ?
O4 U2 O15 83.6(3) . . ?
O4 U2 O9 94.9(4) . . ?
O4 U2 C37 86.2(3) . . ?
O9 U2 U3 38.01(18) . . ?
O9 U2 O13 158.8(3) . . ?
O9 U2 O14 123.0(2) . . ?
O9 U2 O15 71.6(2) . . ?
O9 U2 C37 97.4(3) . . ?
C37 U2 U3 135.29(19) . . ?
U2 U3 U1 69.111(10) . . ?
O7 U3 U1 35.03(15) . . ?
O7 U3 U2 34.42(16) . . ?
O7 U3 O8 70.9(2) . . ?
O7 U3 O18 144.7(2) . . ?
O7 U3 O9 71.3(2) . . ?
O7 U3 O17 143.1(3) . . ?
O8 U3 U1 37.23(16) . . ?
O8 U3 U2 105.26(15) . . ?
O8 U3 O18 74.2(2) . . ?
O8 U3 O9 142.2(2) . . ?
O8 U3 O17 145.7(3) . . ?
O6 U3 U1 84.9(3) . . ?
O6 U3 U2 91.4(2) . . ?
O6 U3 O7 91.4(3) . . ?
O6 U3 O8 92.6(3) . . ?
O6 U3 O18 85.2(3) . . ?
O6 U3 O9 89.8(3) . . ?
O6 U3 O5 175.0(4) . . ?
O6 U3 O17 91.3(4) . . ?
O18 U3 U1 109.78(17) . . ?
O18 U3 U2 176.4(2) . . ?
O18 U3 O17 72.1(3) . . ?
O9 U3 U1 105.68(17) . . ?
O9 U3 U2 36.90(17) . . ?
O9 U3 O18 143.5(2) . . ?
O9 U3 O17 71.9(3) . . ?
O5 U3 U1 99.4(3) . . ?
O5 U3 U2 92.4(3) . . ?
O5 U3 O7 93.5(3) . . ?
O5 U3 O8 89.5(4) . . ?
O5 U3 O18 91.1(3) . . ?
O5 U3 O9 91.3(4) . . ?
O5 U3 O17 84.5(4) . . ?
O17 U3 U1 175.6(2) . . ?
O17 U3 U2 108.7(2) . . ?
U1 O7 U3 109.9(3) . . ?
U2 O7 U1 138.4(3) . . ?
U2 O7 U3 110.4(3) . . ?
C1 O10 U1 130.9(6) . . ?
C19 O12 U1 142.3(6) . . ?
C19 O13 U2 133.3(6) . . ?
U3 O8 U1 106.5(3) . . ?
C37 O14 U2 93.1(6) . . ?
C37 O15 U2 94.0(6) . . ?
C55 O18 U3 126.5(7) . . ?
U1 O16 H16A 110.4 . . ?
U1 O16 H16B 109.9 . . ?
H16A O16 H16B 103.4 . . ?
U2 O9 U3 105.1(3) . . ?
C99 N35 C93 124.2(9) . . ?
C94 N35 C93 121.2(10) 7_567 . ?
C94 N35 C99 112.6(9) 7_567 . ?
C87 N29 C86 122.7(9) . . ?
C87 N29 C101 114.0(9) . . ?
C101 N29 C86 122.5(9) . . ?
C83 N26 C97 110.1(8) . . ?
C83 N26 C84 122.2(8) . . ?
C84 N26 C97 121.6(8) . . ?
C79 N38 C89 122.6(9) . . ?
C79 N38 C101 113.0(8) . . ?
C89 N38 C101 120.7(8) . . ?
C86 N28 C95 124.9(8) . . ?
C85 N28 C95 110.4(8) . . ?
C85 N28 C86 122.0(8) . . ?
O12 C19 O13 117.0(7) . . ?
O12 C19 C20 124.8(8) . . ?
O13 C19 C20 118.2(8) . . ?
C91 N33 C97 122.7(8) . . ?
C92 N33 C97 110.9(9) . . ?
C92 N33 C91 122.5(9) . . ?
C90 N32 C96 111.6(8) . . ?
C90 N32 C91 119.9(8) . . ?
C91 N32 C96 123.6(8) . . ?
C93 N34 C98 123.0(9) . . ?
C92 N34 C98 111.4(9) . . ?
C92 N34 C93 124.4(9) . . ?
C95 N31 C89 124.6(9) . . ?
C90 N31 C95 111.7(8) . . ?
C90 N31 C89 122.6(8) . . ?
C13 N1 C8 122.8(9) . . ?
C13 N1 C9 119.7(10) . . ?
C9 N1 C8 117.4(9) . . ?
C49 N5 C44 120.3(10) . . ?
C45 N5 C49 121.2(11) . . ?
C45 N5 C44 118.1(11) . . ?
C80 N23 C100 123.9(10) . . ?
C81 N23 C80 121.7(10) 7_567 . ?
C81 N23 C100 112.6(9) 7_567 . ?
C79 N37 C80 121.2(9) . . ?
C79 N37 C102 112.2(9) . . ?
C102 N37 C80 125.6(9) . . ?
C94 N36 C100 112.0(9) . . ?
C94 N36 C88 121.7(10) . . ?
C88 N36 C100 123.6(10) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(9) . . ?
C85 N27 C96 112.1(8) . . ?
C85 N27 C84 124.4(8) . . ?
C84 N27 C96 122.6(8) . . ?
C81 N24 C99 113.3(9) . . ?
C81 N24 C82 121.9(9) . . ?
C82 N24 C99 123.5(9) . . ?
C31 N3 C27 121.2(10) . . ?
C31 N3 C26 120.0(9) . . ?
C27 N3 C26 118.3(9) . . ?
C22 C23 C26 120.7(9) . . ?
C22 C23 C24 119.6(9) . . ?
C24 C23 C26 119.5(10) . . ?
C98 N25 C82 120.3(9) . . ?
C83 N25 C98 112.5(9) . . ?
C83 N25 C82 121.1(9) . . ?
O14 C37 U2 61.0(5) . . ?
O14 C37 O15 120.6(9) . . ?
O14 C37 C38 122.4(9) . . ?
O15 C37 U2 59.6(5) . . ?
O15 C37 C38 117.0(9) . . ?
C38 C37 U2 174.7(7) . . ?
C57 N9 C56 121.1(10) . . ?
C57 N9 C73 112.7(12) . . ?
C56 N9 C73 121.6(10) . . ?
N28 C95 H95 111.1 . . ?
N28 C95 C96 104.8(8) . . ?
N31 C95 N28 113.9(8) . . ?
N31 C95 H95 111.1 . . ?
N31 C95 C96 104.5(8) . . ?
C96 C95 H95 111.1 . . ?
N32 C96 C95 103.3(8) . . ?
N32 C96 H96 111.9 . . ?
N27 C96 N32 114.6(8) . . ?
N27 C96 C95 102.6(8) . . ?
N27 C96 H96 111.9 . . ?
C95 C96 H96 111.9 . . ?
N26 C97 H97 111.0 . . ?
N26 C97 C98 105.0(8) . . ?
N33 C97 N26 113.8(8) . . ?
N33 C97 H97 111.0 . . ?
N33 C97 C98 104.7(8) . . ?
C98 C97 H97 111.0 . . ?
C6 C5 C8 120.2(10) . . ?
C4 C5 C6 120.3(9) . . ?
C4 C5 C8 119.3(9) . . ?
C87 N30 C102 112.4(8) . . ?
C87 N30 C88 121.4(10) . . ?
C88 N30 C102 124.1(10) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0(9) . . ?
C20 C21 H21 120.0 . . ?
C19 C20 C21 121.3(8) . . ?
C25 C20 C19 119.2(8) . . ?
C25 C20 C21 119.5(8) . . ?
C61 N14 C78 110.0(12) . . ?
C61 N14 C70 118.8(11) . . ?
C70 N14 C78 126.3(12) . . ?
N29 C86 N28 113.5(8) . . ?
N29 C86 H86A 108.9 . . ?
N29 C86 H86B 108.9 . . ?
N28 C86 H86A 108.9 . . ?
N28 C86 H86B 108.9 . . ?
H86A C86 H86B 107.7 . . ?
O10 C1 C2 115.8(9) . . ?
O11 C1 O10 123.5(10) . . ?
O11 C1 C2 120.6(10) . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.8(10) . . ?
C7 C6 H6 121.1 . . ?
N23 C80 H80A 108.4 . . ?
N23 C80 H80B 108.4 . . ?
N37 C80 N23 115.4(9) . . ?
N37 C80 H80A 108.4 . . ?
N37 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
C57 N10 C74 112.6(11) . . ?
C57 N10 C58 120.6(10) . . ?
C58 N10 C74 124.2(12) . . ?
O26 C79 N38 125.0(10) . . ?
O26 C79 N37 126.9(10) . . ?
N37 C79 N38 108.1(9) . . ?
N5 C49 H49 119.4 . . ?
N5 C49 C48 121.3(10) . . ?
C48 C49 H49 119.4 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(10) . . ?
C63 N16 C77 113.1(12) . . ?
C63 N16 C64 117.6(11) . . ?
C77 N16 C64 121.4(13) . . ?
N32 C90 N31 108.6(8) . . ?
O31 C90 N32 126.6(11) . . ?
O31 C90 N31 124.8(10) . . ?
C65 N18 C75 113.7(13) . . ?
C65 N18 C66 122.9(13) . . ?
C66 N18 C75 121.0(13) . . ?
C52 N6 C53 117.3(11) . . ?
C3 C2 C1 120.8(9) . . ?
C7 C2 C1 121.5(9) . . ?
C7 C2 C3 117.7(9) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C61 N13 C60 122.0(12) . . ?
C61 N13 C77 112.2(13) . . ?
C60 N13 C77 123.1(14) . . ?
C67 N19 C74 111.1(12) . . ?
C67 N19 C66 123.6(12) . . ?
C74 N19 C66 124.7(13) . . ?
C55 N7 C71 111.4(12) . . ?
C55 N7 C62 123.2(11) . . ?
C71 N7 C62 125.1(11) . . ?
C69 N22 C71 110.9(13) . . ?
C69 N22 C70 121.3(12) . 5_567 ?
C71 N22 C70 124.0(13) . 5_567 ?
N5 C45 H45 120.1 . . ?
N5 C45 C46 119.9(12) . . ?
C46 C45 H45 120.1 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(10) . . ?
C3 C4 H4 120.4 . . ?
N34 C98 N25 113.5(8) . . ?
N34 C98 C97 103.7(8) . . ?
N34 C98 H98 112.0 . . ?
N25 C98 C97 102.8(8) . . ?
N25 C98 H98 112.0 . . ?
C97 C98 H98 112.0 . . ?
N24 C81 N23 107.3(9) . 7_567 ?
O27 C81 N23 124.9(11) . 7_567 ?
O27 C81 N24 127.7(11) . . ?
N38 C89 N31 113.8(9) . . ?
N38 C89 H89A 108.8 . . ?
N38 C89 H89B 108.8 . . ?
N31 C89 H89A 108.8 . . ?
N31 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C55 N8 C56 122.4(10) . . ?
C55 N8 C72 111.4(13) . . ?
C72 N8 C56 122.9(12) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.1(11) . . ?
C47 C46 H46 119.5 . . ?
N29 C87 N30 107.8(9) . . ?
O30 C87 N29 127.5(11) . . ?
O30 C87 N30 124.3(11) . . ?
C43 C38 C37 119.7(9) . . ?
C39 C38 C37 120.6(9) . . ?
C39 C38 C43 119.6(10) . . ?
C63 N15 C78 111.8(13) . . ?
C63 N15 C62 123.3(12) . 5_567 ?
C78 N15 C62 122.3(12) . 5_567 ?
N29 C101 H101 111.6 . . ?
N29 C101 C102 103.8(8) . . ?
N38 C101 N29 116.0(8) . . ?
N38 C101 H101 111.6 . . ?
N38 C101 C102 101.4(8) . . ?
C102 C101 H101 111.6 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(10) . . ?
C4 C3 H3 118.9 . . ?
C36 C32 C29 121.5(11) . . ?
C36 C32 C33 117.3(11) . . ?
C33 C32 C29 121.1(11) . . ?
N1 C13 H13 119.3 . . ?
N1 C13 C12 121.4(11) . . ?
C12 C13 H13 119.3 . . ?
C51 C50 C47 120.9(11) . . ?
C54 C50 C47 122.3(10) . . ?
C54 C50 C51 116.7(11) . . ?
C65 N17 C64 120.5(12) . . ?
C65 N17 C76 111.3(13) . . ?
C76 N17 C64 123.1(13) . . ?
O28 C83 N26 123.4(10) . . ?
O28 C83 N25 127.7(10) . . ?
N25 C83 N26 108.8(9) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 C6 122.6(10) . . ?
C2 C7 H7 118.7 . . ?
N35 C93 H93A 108.6 . . ?
N35 C93 H93B 108.6 . . ?
N34 C93 N35 114.8(9) . . ?
N34 C93 H93A 108.6 . . ?
N34 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C59 N11 C75 110.6(12) . . ?
C59 N11 C58 123.9(12) . . ?
C58 N11 C75 125.2(12) . . ?
N35 C99 N24 114.0(9) . . ?
N35 C99 H99 111.9 . . ?
N35 C99 C100 103.8(9) . 7_567 ?
N24 C99 H99 111.9 . . ?
N24 C99 C100 102.6(8) . 7_567 ?
C100 C99 H99 111.9 7_567 . ?
N35 C94 N36 107.7(10) 7_567 . ?
O33 C94 N35 127.4(11) . 7_567 ?
O33 C94 N36 124.9(11) . . ?
C12 C11 C14 121.7(12) . . ?
C10 C11 C12 116.1(11) . . ?
C10 C11 C14 122.1(11) . . ?
C13 C12 C11 121.2(11) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O21 C61 N14 127.1(15) . . ?
O21 C61 N13 125.1(14) . . ?
N13 C61 N14 107.9(12) . . ?
C69 N21 C72 110.5(14) . . ?
C69 N21 C68 125.0(12) . . ?
C72 N21 C68 124.3(14) . . ?
N1 C8 C5 113.5(8) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O29 C85 N28 125.8(9) . . ?
O29 C85 N27 124.1(9) . . ?
N27 C85 N28 109.9(8) . . ?
C46 C47 C50 120.8(10) . . ?
C46 C47 C48 117.3(11) . . ?
C48 C47 C50 121.9(11) . . ?
N37 C102 N30 114.8(8) . . ?
N37 C102 C101 105.1(9) . . ?
N37 C102 H102 111.5 . . ?
N30 C102 C101 101.9(8) . . ?
N30 C102 H102 111.5 . . ?
C101 C102 H102 111.5 . . ?
N3 C31 H31 120.0 . . ?
C30 C31 N3 120.1(10) . . ?
C30 C31 H31 120.0 . . ?
C28 C29 C32 120.1(9) . . ?
C30 C29 C28 117.4(10) . . ?
C30 C29 C32 122.4(11) . . ?
N3 C27 C28 119.1(10) . . ?
N3 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
N6 C52 H52 116.7 . . ?
N6 C52 C51 126.5(13) . . ?
C51 C52 H52 116.7 . . ?
N23 C100 N36 114.0(9) . . ?
N23 C100 C99 104.2(9) . 7_567 ?
N23 C100 H100 111.5 . . ?
N36 C100 C99 103.7(9) . 7_567 ?
N36 C100 H100 111.5 . . ?
C99 C100 H100 111.5 7_567 . ?
O20 C59 N11 126.1(14) . . ?
O20 C59 N12 121.9(13) . . ?
N11 C59 N12 112.0(12) . . ?
C67 N20 C73 113.6(13) . . ?
C67 N20 C68 121.5(12) . . ?
C68 N20 C73 124.0(13) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.7(13) . . ?
C52 C51 H51 121.2 . . ?
O18 C55 N7 124.1(14) . . ?
O18 C55 N8 127.2(13) . . ?
N8 C55 N7 108.6(11) . . ?
C59 N12 C60 124.8(12) . . ?
C59 N12 C76 109.2(12) . . ?
C60 N12 C76 122.5(12) . . ?
N33 C91 N32 113.9(8) . . ?
N33 C91 H91A 108.8 . . ?
N33 C91 H91B 108.8 . . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.6(10) . . ?
C42 C43 H43 120.2 . . ?
C43 C42 H42 119.3 . . ?
C43 C42 C41 121.4(10) . . ?
C41 C42 H42 119.3 . . ?
N1 C9 H9 118.9 . . ?
N1 C9 C10 122.2(12) . . ?
C10 C9 H9 118.9 . . ?
C42 C41 C44 120.9(11) . . ?
C40 C41 C42 117.4(10) . . ?
C40 C41 C44 121.6(11) . . ?
C31 C30 C29 122.2(11) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
O19 C57 N9 125.6(13) . . ?
O19 C57 N10 127.0(12) . . ?
N10 C57 N9 107.4(10) . . ?
N9 C56 N8 113.4(10) . . ?
N9 C56 H56A 108.9 . . ?
N9 C56 H56B 108.9 . . ?
N8 C56 H56A 108.9 . . ?
N8 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N26 C84 H84A 108.7 . . ?
N26 C84 H84B 108.7 . . ?
N27 C84 N26 114.4(7) . . ?
N27 C84 H84A 108.7 . . ?
N27 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
N9 C73 H73 111.2 . . ?
N9 C73 C74 103.9(11) . . ?
N20 C73 N9 115.6(11) . . ?
N20 C73 H73 111.2 . . ?
N20 C73 C74 103.2(11) . . ?
C74 C73 H73 111.2 . . ?
C35 N4 C34 116.2(13) . . ?
N3 C26 C23 111.9(8) . . ?
N3 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N36 C88 H88A 108.8 . . ?
N36 C88 H88B 108.8 . . ?
N30 C88 N36 113.6(9) . . ?
N30 C88 H88A 108.8 . . ?
N30 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C50 C54 H54 119.4 . . ?
C53 C54 C50 121.1(12) . . ?
C53 C54 H54 119.4 . . ?
C49 C48 C47 119.2(12) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(11) . . ?
C9 C10 H10 120.4 . . ?
N24 C82 N25 112.7(9) . . ?
N24 C82 H82A 109.0 . . ?
N24 C82 H82B 109.0 . . ?
N25 C82 H82A 109.0 . . ?
N25 C82 H82B 109.0 . . ?
H82A C82 H82B 107.8 . . ?
N16 C63 N15 106.3(11) . . ?
O25 C63 N16 129.3(16) . . ?
O25 C63 N15 124.2(16) . . ?
N34 C92 N33 109.0(9) . . ?
O32 C92 N33 124.8(11) . . ?
O32 C92 N34 126.2(10) . . ?
N14 C78 H78 111.6 . . ?
N14 C78 C77 104.8(11) . . ?
N15 C78 N14 112.7(11) . . ?
N15 C78 H78 111.6 . . ?
N15 C78 C77 104.1(12) . . ?
C77 C78 H78 111.6 . . ?
O22 C69 N22 126.7(15) . . ?
O22 C69 N21 124.5(14) . . ?
N21 C69 N22 108.6(13) . . ?
O24 C65 N18 128.2(15) . . ?
O24 C65 N17 123.7(15) . . ?
N18 C65 N17 108.2(12) . . ?
C15 C14 C11 120.5(13) . . ?
C18 C14 C11 122.8(13) . . ?
C18 C14 C15 116.7(13) . . ?
N6 C53 C54 120.5(12) . . ?
N6 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
N5 C44 H44A 110.0 . . ?
N5 C44 H44B 110.0 . . ?
C41 C44 N5 108.6(9) . . ?
C41 C44 H44A 110.0 . . ?
C41 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C32 C36 H36 121.2 . . ?
C32 C36 C35 117.7(13) . . ?
C35 C36 H36 121.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(11) . . ?
C40 C39 H39 119.9 . . ?
C16 N2 C17 114.5(14) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(12) . . ?
C34 C33 H33 120.6 . . ?
N13 C60 N12 112.6(11) . . ?
N13 C60 H60A 109.1 . . ?
N13 C60 H60B 109.1 . . ?
N12 C60 H60A 109.1 . . ?
N12 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
N16 C77 N13 114.3(11) . . ?
N16 C77 C78 103.3(11) . . ?
N16 C77 H77 111.5 . . ?
N13 C77 C78 104.1(12) . . ?
N13 C77 H77 111.5 . . ?
C78 C77 H77 111.5 . . ?
N18 C75 N11 117.3(11) . . ?
N18 C75 H75 110.9 . . ?
N18 C75 C76 103.4(12) . . ?
N11 C75 H75 110.9 . . ?
N11 C75 C76 102.7(11) . . ?
C76 C75 H75 110.9 . . ?
N7 C71 H71 110.7 . . ?
N7 C71 C72 103.9(11) . . ?
N22 C71 N7 115.6(11) . . ?
N22 C71 H71 110.7 . . ?
N22 C71 C72 104.8(12) . . ?
C72 C71 H71 110.7 . . ?
O23 C67 N19 122.5(14) . . ?
O23 C67 N20 129.0(14) . . ?
N20 C67 N19 108.5(12) . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.1(15) . . ?
C16 C15 H15 122.5 . . ?
N4 C34 C33 124.3(13) . . ?
N4 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C41 C40 C39 121.8(12) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
N10 C74 C73 102.8(11) . . ?
N10 C74 H74 112.0 . . ?
N19 C74 N10 114.2(11) . . ?
N19 C74 C73 103.2(11) . . ?
N19 C74 H74 112.0 . . ?
C73 C74 H74 112.0 . . ?
N8 C72 C71 103.4(12) . . ?
N8 C72 H72 111.4 . . ?
N21 C72 N8 114.7(11) . . ?
N21 C72 C71 104.1(12) . . ?
N21 C72 H72 111.4 . . ?
C71 C72 H72 111.4 . . ?
N7 C62 N15 115.7(11) . 5_567 ?
N7 C62 H62A 108.4 . . ?
N7 C62 H62B 108.4 . . ?
N15 C62 H62A 108.4 5_567 . ?
N15 C62 H62B 108.4 5_567 . ?
H62A C62 H62B 107.4 . . ?
N14 C70 N22 113.9(11) . 5_567 ?
N14 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
N22 C70 H70A 108.8 5_567 . ?
N22 C70 H70B 108.8 5_567 . ?
H70A C70 H70B 107.7 . . ?
N18 C66 N19 114.7(11) . . ?
N18 C66 H66A 108.6 . . ?
N18 C66 H66B 108.6 . . ?
N19 C66 H66A 108.6 . . ?
N19 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
N16 C64 N17 112.0(11) . . ?
N16 C64 H64A 109.2 . . ?
N16 C64 H64B 109.2 . . ?
N17 C64 H64A 109.2 . . ?
N17 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
N17 C76 C75 103.0(11) . . ?
N17 C76 H76 111.3 . . ?
N12 C76 N17 113.9(13) . . ?
N12 C76 C75 105.5(11) . . ?
N12 C76 H76 111.3 . . ?
C75 C76 H76 111.3 . . ?
N2 C17 H17 118.0 . . ?
N2 C17 C18 124(2) . . ?
C18 C17 H17 118.0 . . ?
N4 C35 C36 125.5(15) . . ?
N4 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
N10 C58 H58A 108.6 . . ?
N10 C58 H58B 108.6 . . ?
N11 C58 N10 114.7(10) . . ?
N11 C58 H58A 108.6 . . ?
N11 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
N2 C16 C15 128.3(16) . . ?
N2 C16 H16 115.8 . . ?
C15 C16 H16 115.8 . . ?
C14 C18 C17 121.4(18) . . ?
C14 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N21 C68 H68A 108.1 . . ?
N21 C68 H68B 108.1 . . ?
N20 C68 N21 116.7(12) . . ?
N20 C68 H68A 108.1 . . ?
N20 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.5 . . ?
H17A O17 H17B 104.5 . . ?

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 2.9(16) . . . . ?
U1 O10 C1 C2 -179.2(6) . . . . ?
U1 O12 C19 O13 -35.3(13) . . . . ?
U1 O12 C19 C20 146.7(8) . . . . ?
U2 O13 C19 O12 -31.6(12) . . . . ?
U2 O13 C19 C20 146.5(7) . . . . ?
U2 O14 C37 O15 -3.3(10) . . . . ?
U2 O14 C37 C38 175.3(8) . . . . ?
U2 O15 C37 O14 3.3(10) . . . . ?
U2 O15 C37 C38 -175.3(7) . . . . ?
U3 O18 C55 N7 -92.8(13) . . . . ?
U3 O18 C55 N8 87.8(14) . . . . ?
O10 C1 C2 C3 -174.4(10) . . . . ?
O10 C1 C2 C7 3.4(15) . . . . ?
O12 C19 C20 C21 155.3(9) . . . . ?
O12 C19 C20 C25 -27.5(14) . . . . ?
O13 C19 C20 C21 -22.6(13) . . . . ?
O13 C19 C20 C25 154.6(9) . . . . ?
O14 C37 C38 C43 -5.1(15) . . . . ?
O14 C37 C38 C39 178.0(11) . . . . ?
O15 C37 C38 C43 173.5(10) . . . . ?
O15 C37 C38 C39 -3.4(15) . . . . ?
N29 C101 C102 N37 122.8(8) . . . . ?
N29 C101 C102 N30 2.7(10) . . . . ?
N26 C97 C98 N34 -122.3(8) . . . . ?
N26 C97 C98 N25 -3.8(10) . . . . ?
N38 C101 C102 N37 2.1(10) . . . . ?
N38 C101 C102 N30 -118.0(8) . . . . ?
N28 C95 C96 N32 -116.8(8) . . . . ?
N28 C95 C96 N27 2.6(10) . . . . ?
C19 C20 C25 C24 -172.2(10) . . . . ?
N33 C97 C98 N34 -2.1(10) . . . . ?
N33 C97 C98 N25 116.4(8) . . . . ?
N31 C95 C96 N32 3.3(10) . . . . ?
N31 C95 C96 N27 122.7(8) . . . . ?
N1 C13 C12 C11 0.6(18) . . . . ?
N1 C9 C10 C11 -2(2) . . . . ?
N5 C49 C48 C47 -2.1(17) . . . . ?
N5 C45 C46 C47 -2.3(18) . . . . ?
O11 C1 C2 C3 3.5(17) . . . . ?
O11 C1 C2 C7 -178.7(11) . . . . ?
C22 C23 C26 N3 -77.9(12) . . . . ?
C22 C23 C24 C25 2.2(16) . . . . ?
C22 C21 C20 C19 176.1(9) . . . . ?
C22 C21 C20 C25 -1.1(15) . . . . ?
N3 C31 C30 C29 2(2) . . . . ?
C23 C22 C21 C20 -2.3(15) . . . . ?
O20 C59 N12 C60 -17(2) . . . . ?
O20 C59 N12 C76 -175.7(12) . . . . ?
C37 C38 C43 C42 -178.6(11) . . . . ?
C37 C38 C39 C40 178.8(12) . . . . ?
N9 C73 C74 N10 -0.4(12) . . . . ?
N9 C73 C74 N19 118.6(11) . . . . ?
C95 N28 C86 N29 -84.1(12) . . . . ?
C95 N28 C85 O29 -171.1(10) . . . . ?
C95 N28 C85 N27 4.3(11) . . . . ?
C95 N31 C90 N32 -2.8(12) . . . . ?
C95 N31 C90 O31 177.2(10) . . . . ?
C95 N31 C89 N38 84.5(13) . . . . ?
C96 N32 C90 N31 5.2(11) . . . . ?
C96 N32 C90 O31 -174.9(10) . . . . ?
C96 N32 C91 N33 -83.9(11) . . . . ?
C96 N27 C85 O29 173.0(9) . . . . ?
C96 N27 C85 N28 -2.5(11) . . . . ?
C96 N27 C84 N26 76.3(12) . . . . ?
C97 N26 C83 O28 -177.5(9) . . . . ?
C97 N26 C83 N25 6.4(11) . . . . ?
C97 N26 C84 N27 -86.0(11) . . . . ?
C97 N33 C91 N32 76.5(12) . . . . ?
C97 N33 C92 N34 -5.0(12) . . . . ?
C97 N33 C92 O32 176.0(11) . . . . ?
C5 C6 C7 C2 -1.7(16) . . . . ?
C5 C4 C3 C2 1.0(17) . . . . ?
C21 C22 C23 C26 -173.9(9) . . . . ?
C21 C22 C23 C24 1.7(15) . . . . ?
C21 C20 C25 C24 5.0(15) . . . . ?
C20 C25 C24 C23 -5.6(17) . . . . ?
N14 C78 C77 N16 -111.3(10) . . . . ?
N14 C78 C77 N13 8.4(13) . . . . ?
C86 N29 C87 O30 5.6(16) . . . . ?
C86 N29 C87 N30 -167.9(8) . . . . ?
C86 N29 C101 N38 -82.8(11) . . . . ?
C86 N29 C101 C102 166.9(8) . . . . ?
C86 N28 C95 N31 80.6(12) . . . . ?
C86 N28 C95 C96 -165.8(9) . . . . ?
C86 N28 C85 O29 -9.0(16) . . . . ?
C86 N28 C85 N27 166.4(8) . . . . ?
C1 C2 C3 C4 178.1(10) . . . . ?
C1 C2 C7 C6 -177.7(10) . . . . ?
C6 C5 C4 C3 -2.7(16) . . . . ?
C6 C5 C8 N1 80.6(13) . . . . ?
C80 N23 C100 N36 82.7(13) . . . . ?
C80 N23 C100 C99 -165.0(10) . . . 7_567 ?
C80 N37 C79 O26 6.1(16) . . . . ?
C80 N37 C79 N38 -173.0(9) . . . . ?
C80 N37 C102 N30 -79.2(13) . . . . ?
C80 N37 C102 C101 169.7(9) . . . . ?
C79 N38 C89 N31 117.7(10) . . . . ?
C79 N38 C101 N29 -116.1(10) . . . . ?
C79 N38 C101 C102 -4.4(10) . . . . ?
C79 N37 C80 N23 -111.7(11) . . . . ?
C79 N37 C102 N30 111.8(10) . . . . ?
C79 N37 C102 C101 0.8(11) . . . . ?
C49 N5 C45 C46 2.5(17) . . . . ?
C49 N5 C44 C41 -81.6(13) . . . . ?
C28 C29 C30 C31 -4.9(19) . . . . ?
C90 N32 C96 N27 -116.0(9) . . . . ?
C90 N32 C96 C95 -5.2(11) . . . . ?
C90 N32 C91 N33 122.9(10) . . . . ?
C90 N31 C95 N28 113.3(10) . . . . ?
C90 N31 C95 C96 -0.5(11) . . . . ?
C90 N31 C89 N38 -109.0(11) . . . . ?
N18 C75 C76 N17 -1.9(13) . . . . ?
N18 C75 C76 N12 -121.6(11) . . . . ?
N6 C52 C51 C50 -3(2) . . . . ?
N7 C71 C72 N8 9.7(13) . . . . ?
N7 C71 C72 N21 129.8(10) . . . . ?
N22 C71 C72 N8 -112.0(10) . . . . ?
N22 C71 C72 N21 8.1(13) . . . . ?
C45 N5 C49 C48 -0.3(17) . . . . ?
C45 N5 C44 C41 92.0(13) . . . . ?
C45 C46 C47 C50 180.0(11) . . . . ?
C45 C46 C47 C48 -0.1(17) . . . . ?
C4 C5 C6 C7 3.0(16) . . . . ?
C4 C5 C8 N1 -104.1(12) . . . . ?
C98 N34 C93 N35 -79.9(13) . . . . ?
C98 N34 C92 N33 3.5(13) . . . . ?
C98 N34 C92 O32 -177.5(11) . . . . ?
C98 N25 C83 N26 -9.3(12) . . . . ?
C98 N25 C83 O28 174.8(10) . . . . ?
C98 N25 C82 N24 90.0(12) . . . . ?
C81 N23 C80 N37 114.5(12) 7_567 . . . ?
C81 N23 C100 N36 -112.3(11) 7_567 . . . ?
C81 N23 C100 C99 0.0(12) 7_567 . . 7_567 ?
C81 N24 C99 N35 -114.3(10) . . . . ?
C81 N24 C99 C100 -2.7(12) . . . 7_567 ?
C81 N24 C82 N25 110.9(12) . . . . ?
C89 N38 C79 O26 -15.7(16) . . . . ?
C89 N38 C79 N37 163.4(9) . . . . ?
C89 N38 C101 N29 85.1(11) . . . . ?
C89 N38 C101 C102 -163.1(8) . . . . ?
C89 N31 C95 N28 -78.9(12) . . . . ?
C89 N31 C95 C96 167.3(9) . . . . ?
C89 N31 C90 N32 -170.9(9) . . . . ?
C89 N31 C90 O31 9.1(17) . . . . ?
C46 C47 C48 C49 2.2(17) . . . . ?
C87 N29 C86 N28 -109.6(11) . . . . ?
C87 N29 C101 N38 107.2(10) . . . . ?
C87 N29 C101 C102 -3.1(11) . . . . ?
C87 N30 C102 N37 -114.7(10) . . . . ?
C87 N30 C102 C101 -1.8(11) . . . . ?
C87 N30 C88 N36 114.8(12) . . . . ?
C38 C43 C42 C41 0(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
N15 C78 C77 N16 7.3(13) . . . . ?
N15 C78 C77 N13 127.0(11) . . . . ?
C101 N29 C86 N28 81.3(12) . . . . ?
C101 N29 C87 O30 175.5(10) . . . . ?
C101 N29 C87 N30 2.0(11) . . . . ?
C101 N38 C79 O26 -174.0(9) . . . . ?
C101 N38 C79 N37 5.1(11) . . . . ?
C101 N38 C89 N31 -85.6(12) . . . . ?
C3 C2 C7 C6 0.1(16) . . . . ?
C32 C29 C30 C31 172.5(12) . . . . ?
C32 C36 C35 N4 -4(3) . . . . ?
C32 C33 C34 N4 -1(2) . . . . ?
C13 N1 C8 C5 -51.4(14) . . . . ?
C13 N1 C9 C10 -2(2) . . . . ?
C50 C47 C48 C49 -177.8(10) . . . . ?
C50 C54 C53 N6 2(2) . . . . ?
C83 N26 C97 N33 -115.2(9) . . . . ?
C83 N26 C97 C98 -1.2(10) . . . . ?
C83 N26 C84 N27 124.2(10) . . . . ?
C83 N25 C98 N34 119.5(10) . . . . ?
C83 N25 C98 C97 8.2(11) . . . . ?
C83 N25 C82 N24 -119.4(11) . . . . ?
C7 C2 C3 C4 0.3(17) . . . . ?
C93 N35 C99 N24 -83.4(13) . . . . ?
C93 N35 C99 C100 165.7(10) . . . 7_567 ?
C93 N34 C98 N25 80.1(13) . . . . ?
C93 N34 C98 C97 -169.1(9) . . . . ?
C93 N34 C92 N33 171.7(10) . . . . ?
C93 N34 C92 O32 -9.3(19) . . . . ?
N11 C59 N12 C60 162.2(13) . . . . ?
N11 C59 N12 C76 3.2(14) . . . . ?
N11 C75 C76 N17 120.6(11) . . . . ?
N11 C75 C76 N12 0.9(13) . . . . ?
C99 N35 C93 N34 86.4(14) . . . . ?
C99 N24 C81 N23 2.8(13) . . . 7_567 ?
C99 N24 C81 O27 -174.2(12) . . . . ?
C99 N24 C82 N25 -83.1(14) . . . . ?
C94 N35 C93 N34 -111.0(12) 7_567 . . . ?
C94 N35 C99 N24 112.7(11) 7_567 . . . ?
C94 N35 C99 C100 1.9(13) 7_567 . . 7_567 ?
C94 N36 C100 N23 116.1(11) . . . . ?
C94 N36 C100 C99 3.5(13) . . . 7_567 ?
C94 N36 C88 N30 -117.4(13) . . . . ?
C11 C14 C15 C16 175.4(12) . . . . ?
C11 C14 C18 C17 -174.9(14) . . . . ?
C12 C11 C10 C9 4.8(19) . . . . ?
C12 C11 C14 C15 -159.2(12) . . . . ?
C12 C11 C14 C18 18.4(19) . . . . ?
C61 N14 C78 N15 -123.1(12) . . . . ?
C61 N14 C78 C77 -10.5(13) . . . . ?
C61 N14 C70 N22 128.5(12) . . . 5_567 ?
C61 N13 C60 N12 -116.1(13) . . . . ?
C61 N13 C77 N16 108.1(14) . . . . ?
C61 N13 C77 C78 -3.8(14) . . . . ?
C8 N1 C13 C12 -174.9(10) . . . . ?
C8 N1 C9 C10 175.8(12) . . . . ?
C8 C5 C6 C7 178.2(9) . . . . ?
C8 C5 C4 C3 -178.0(10) . . . . ?
C85 N28 C95 N31 -117.9(9) . . . . ?
C85 N28 C95 C96 -4.3(10) . . . . ?
C85 N28 C86 N29 116.4(10) . . . . ?
C85 N27 C96 N32 110.9(9) . . . . ?
C85 N27 C96 C95 -0.2(10) . . . . ?
C85 N27 C84 N26 -115.5(10) . . . . ?
C47 C50 C51 C52 176.8(11) . . . . ?
C47 C50 C54 C53 -176.5(12) . . . . ?
C102 N37 C80 N23 80.3(14) . . . . ?
C102 N37 C79 O26 175.6(10) . . . . ?
C102 N37 C79 N38 -3.5(11) . . . . ?
C102 N30 C87 N29 0.0(11) . . . . ?
C102 N30 C87 O30 -173.7(10) . . . . ?
C102 N30 C88 N36 -82.9(14) . . . . ?
C31 N3 C27 C28 -1.8(18) . . . . ?
C31 N3 C26 C23 -55.7(14) . . . . ?
C29 C28 C27 N3 -1.5(18) . . . . ?
C29 C32 C36 C35 -174.1(13) . . . . ?
C29 C32 C33 C34 176.5(12) . . . . ?
C27 N3 C31 C30 1.7(18) . . . . ?
C27 N3 C26 C23 131.6(11) . . . . ?
C27 C28 C29 C32 -172.8(11) . . . . ?
C27 C28 C29 C30 4.7(18) . . . . ?
C52 N6 C53 C54 -4(2) . . . . ?
C100 N23 C80 N37 -81.8(14) . . . . ?
C100 N36 C94 N35 -4.8(13) . . . 7_567 ?
C100 N36 C94 O33 175.6(12) . . . . ?
C100 N36 C88 N30 82.8(15) . . . . ?
C59 N11 C75 N18 113.5(14) . . . . ?
C59 N11 C75 C76 0.9(13) . . . . ?
C59 N11 C58 N10 -110.0(14) . . . . ?
C59 N12 C60 N13 121.9(14) . . . . ?
C59 N12 C76 N17 -114.6(13) . . . . ?
C59 N12 C76 C75 -2.4(14) . . . . ?
N20 C73 C74 N10 -121.5(10) . . . . ?
N20 C73 C74 N19 -2.4(12) . . . . ?
C51 C50 C47 C46 -43.3(16) . . . . ?
C51 C50 C47 C48 136.7(12) . . . . ?
C51 C50 C54 C53 -0.6(19) . . . . ?
C55 N7 C71 N22 108.8(14) . . . . ?
C55 N7 C71 C72 -5.5(13) . . . . ?
C55 N7 C62 N15 -111.8(13) . . . 5_567 ?
C55 N8 C56 N9 122.0(11) . . . . ?
C55 N8 C72 N21 -124.1(14) . . . . ?
C55 N8 C72 C71 -11.5(13) . . . . ?
C91 N33 C97 N26 -83.1(11) . . . . ?
C91 N33 C97 C98 162.8(9) . . . . ?
C91 N33 C92 N34 -163.4(9) . . . . ?
C91 N33 C92 O32 17.5(17) . . . . ?
C91 N32 C96 N27 88.9(11) . . . . ?
C91 N32 C96 C95 -160.3(8) . . . . ?
C91 N32 C90 N31 161.3(9) . . . . ?
C91 N32 C90 O31 -18.7(16) . . . . ?
C43 C38 C39 C40 1.8(19) . . . . ?
C43 C42 C41 C44 -175.7(12) . . . . ?
C43 C42 C41 C40 1(2) . . . . ?
C42 C41 C44 N5 105.9(13) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C9 N1 C13 C12 2.5(17) . . . . ?
C9 N1 C8 C5 131.1(11) . . . . ?
C57 N9 C56 N8 -116.6(12) . . . . ?
C57 N9 C73 N20 117.0(13) . . . . ?
C57 N9 C73 C74 4.7(14) . . . . ?
C57 N10 C74 N19 -114.9(14) . . . . ?
C57 N10 C74 C73 -3.9(13) . . . . ?
C57 N10 C58 N11 110.6(13) . . . . ?
C56 N9 C57 O19 15(2) . . . . ?
C56 N9 C57 N10 -163.5(11) . . . . ?
C56 N9 C73 N20 -86.8(15) . . . . ?
C56 N9 C73 C74 160.8(11) . . . . ?
C56 N8 C55 O18 -12.2(18) . . . . ?
C56 N8 C55 N7 168.3(10) . . . . ?
C56 N8 C72 N21 76.2(17) . . . . ?
C56 N8 C72 C71 -171.2(10) . . . . ?
C84 N26 C97 N33 91.8(10) . . . . ?
C84 N26 C97 C98 -154.3(8) . . . . ?
C84 N26 C83 O28 -24.7(15) . . . . ?
C84 N26 C83 N25 159.2(9) . . . . ?
C84 N27 C96 N32 -79.5(11) . . . . ?
C84 N27 C96 C95 169.3(8) . . . . ?
C84 N27 C85 O29 3.7(16) . . . . ?
C84 N27 C85 N28 -171.8(9) . . . . ?
C73 N9 C57 O19 171.5(12) . . . . ?
C73 N9 C57 N10 -7.2(14) . . . . ?
C73 N9 C56 N8 89.2(14) . . . . ?
C73 N20 C67 O23 -175.8(12) . . . . ?
C73 N20 C67 N19 4.8(15) . . . . ?
C73 N20 C68 N21 -77.2(19) . . . . ?
C26 N3 C31 C30 -170.8(11) . . . . ?
C26 N3 C27 C28 170.8(11) . . . . ?
C26 C23 C24 C25 177.9(10) . . . . ?
C88 N36 C94 N35 -166.7(10) . . . 7_567 ?
C88 N36 C94 O33 13.7(19) . . . . ?
C88 N36 C100 N23 -82.4(13) . . . . ?
C88 N36 C100 C99 165.0(10) . . . 7_567 ?
C88 N30 C87 N29 164.2(9) . . . . ?
C88 N30 C87 O30 -9.5(16) . . . . ?
C88 N30 C102 N37 81.6(13) . . . . ?
C88 N30 C102 C101 -165.5(9) . . . . ?
C54 C50 C47 C46 132.3(13) . . . . ?
C54 C50 C47 C48 -47.6(17) . . . . ?
C54 C50 C51 C52 1.0(17) . . . . ?
C24 C23 C26 N3 106.5(12) . . . . ?
C10 C11 C12 C13 -4.2(17) . . . . ?
C10 C11 C14 C15 17.9(18) . . . . ?
C10 C11 C14 C18 -164.5(14) . . . . ?
C82 N24 C81 N23 170.2(10) . . . 7_567 ?
C82 N24 C81 O27 -6.9(19) . . . . ?
C82 N24 C99 N35 78.6(13) . . . . ?
C82 N24 C99 C100 -169.8(10) . . . 7_567 ?
C82 N25 C98 N34 -87.5(12) . . . . ?
C82 N25 C98 C97 161.2(9) . . . . ?
C82 N25 C83 N26 -162.1(9) . . . . ?
C82 N25 C83 O28 22.1(17) . . . . ?
C63 N16 C77 N13 -124.6(14) . . . . ?
C63 N16 C77 C78 -12.2(15) . . . . ?
C63 N16 C64 N17 132.9(13) . . . . ?
C63 N15 C78 N14 112.3(14) . . . . ?
C63 N15 C78 C77 -0.8(14) . . . . ?
C92 N33 C97 N26 118.5(10) . . . . ?
C92 N33 C97 C98 4.4(11) . . . . ?
C92 N33 C91 N32 -127.6(10) . . . . ?
C92 N34 C98 N25 -111.5(10) . . . . ?
C92 N34 C98 C97 -0.7(12) . . . . ?
C92 N34 C93 N35 113.2(12) . . . . ?
C78 N14 C61 O21 -173.8(12) . . . . ?
C78 N14 C61 N13 8.3(13) . . . . ?
C78 N14 C70 N22 -79.0(17) . . . 5_567 ?
C78 N15 C63 N16 -6.6(15) . . . . ?
C78 N15 C63 O25 177.7(14) . . . . ?
C69 N22 C71 N7 -116.4(13) . . . . ?
C69 N22 C71 C72 -2.7(13) . . . . ?
C69 N21 C72 N8 101.1(15) . . . . ?
C69 N21 C72 C71 -11.1(13) . . . . ?
C69 N21 C68 N20 -98.9(17) . . . . ?
C65 N18 C75 N11 -114.3(15) . . . . ?
C65 N18 C75 C76 -2.1(14) . . . . ?
C65 N18 C66 N19 109.2(16) . . . . ?
C65 N17 C64 N16 -126.4(14) . . . . ?
C65 N17 C76 N12 118.9(14) . . . . ?
C65 N17 C76 C75 5.2(14) . . . . ?
C14 C11 C12 C13 173.0(11) . . . . ?
C14 C11 C10 C9 -172.4(12) . . . . ?
C14 C15 C16 N2 0(2) . . . . ?
C53 N6 C52 C51 5(2) . . . . ?
C44 N5 C49 C48 173.1(10) . . . . ?
C44 N5 C45 C46 -171.1(10) . . . . ?
C44 C41 C40 C39 175.9(13) . . . . ?
C36 C32 C29 C28 -159.8(13) . . . . ?
C36 C32 C29 C30 22.9(19) . . . . ?
C36 C32 C33 C34 0(2) . . . . ?
C39 C38 C43 C42 -1.6(18) . . . . ?
N2 C17 C18 C14 -1(3) . . . . ?
C33 C32 C29 C28 24.1(17) . . . . ?
C33 C32 C29 C30 -153.2(13) . . . . ?
C33 C32 C36 C35 2(2) . . . . ?
C60 N13 C61 O21 17.6(19) . . . . ?
C60 N13 C61 N14 -164.5(11) . . . . ?
C60 N13 C77 N16 -90.2(16) . . . . ?
C60 N13 C77 C78 157.9(11) . . . . ?
C60 N12 C76 N17 85.7(16) . . . . ?
C60 N12 C76 C75 -162.1(12) . . . . ?
C77 N16 C63 O25 -172.6(15) . . . . ?
C77 N16 C63 N15 12.0(16) . . . . ?
C77 N16 C64 N17 -80.1(17) . . . . ?
C77 N13 C61 O21 179.5(12) . . . . ?
C77 N13 C61 N14 -2.6(14) . . . . ?
C77 N13 C60 N12 83.9(16) . . . . ?
C75 N18 C65 O24 -175.2(13) . . . . ?
C75 N18 C65 N17 5.5(16) . . . . ?
C75 N18 C66 N19 -89.3(16) . . . . ?
C75 N11 C59 O20 176.3(12) . . . . ?
C75 N11 C59 N12 -2.5(14) . . . . ?
C75 N11 C58 N10 76.3(15) . . . . ?
C71 N7 C55 O18 179.0(10) . . . . ?
C71 N7 C55 N8 -1.6(13) . . . . ?
C71 N7 C62 N15 74.9(17) . . . 5_567 ?
C71 N22 C69 O22 -179.6(12) . . . . ?
C71 N22 C69 N21 -4.2(14) . . . . ?
C67 N19 C74 N10 116.2(13) . . . . ?
C67 N19 C74 C73 5.4(13) . . . . ?
C67 N19 C66 N18 -108.7(15) . . . . ?
C67 N20 C73 N9 -114.1(14) . . . . ?
C67 N20 C73 C74 -1.4(14) . . . . ?
C67 N20 C68 N21 114.5(15) . . . . ?
C15 C14 C18 C17 3(2) . . . . ?
C34 N4 C35 C36 3(3) . . . . ?
C40 C41 C44 N5 -70.4(16) . . . . ?
C74 N10 C57 O19 -171.8(12) . . . . ?
C74 N10 C57 N9 6.9(14) . . . . ?
C74 N10 C58 N11 -88.9(15) . . . . ?
C74 N19 C67 O23 174.1(11) . . . . ?
C74 N19 C67 N20 -6.5(14) . . . . ?
C74 N19 C66 N18 81.2(18) . . . . ?
C72 N8 C55 O18 -172.1(11) . . . . ?
C72 N8 C55 N7 8.5(13) . . . . ?
C72 N8 C56 N9 -80.4(14) . . . . ?
C72 N21 C69 O22 -174.6(12) . . . . ?
C72 N21 C69 N22 9.8(14) . . . . ?
C72 N21 C68 N20 85.4(17) . . . . ?
C62 N7 C55 O18 4.9(18) . . . . ?
C62 N7 C55 N8 -175.7(11) . . . . ?
C62 N7 C71 N22 -77.2(17) . . . . ?
C62 N7 C71 C72 168.5(12) . . . . ?
C62 N15 C63 N16 -168.5(13) 5_567 . . . ?
C62 N15 C63 O25 16(2) 5_567 . . . ?
C62 N15 C78 N14 -85.6(15) 5_567 . . . ?
C62 N15 C78 C77 161.3(12) 5_567 . . . ?
C70 N14 C61 O21 -17.2(19) . . . . ?
C70 N14 C61 N13 165.0(12) . . . . ?
C70 N14 C78 N15 82.5(16) . . . . ?
C70 N14 C78 C77 -164.9(13) . . . . ?
C70 N22 C69 O22 -21(2) 5_567 . . . ?
C70 N22 C69 N21 154.6(12) 5_567 . . . ?
C70 N22 C71 N7 85.4(16) 5_567 . . . ?
C70 N22 C71 C72 -160.8(12) 5_567 . . . ?
C66 N18 C65 O24 -12(2) . . . . ?
C66 N18 C65 N17 168.2(12) . . . . ?
C66 N18 C75 N11 82.7(16) . . . . ?
C66 N18 C75 C76 -165.1(12) . . . . ?
C66 N19 C67 O23 3(2) . . . . ?
C66 N19 C67 N20 -177.8(12) . . . . ?
C66 N19 C74 N10 -72.6(17) . . . . ?
C66 N19 C74 C73 176.6(12) . . . . ?
C64 N16 C63 O25 -23(2) . . . . ?
C64 N16 C63 N15 161.6(12) . . . . ?
C64 N16 C77 N13 87.1(17) . . . . ?
C64 N16 C77 C78 -160.6(12) . . . . ?
C64 N17 C65 O24 18(2) . . . . ?
C64 N17 C65 N18 -162.3(13) . . . . ?
C64 N17 C76 N12 -86.4(16) . . . . ?
C64 N17 C76 C75 160.0(13) . . . . ?
C76 N17 C65 O24 173.9(13) . . . . ?
C76 N17 C65 N18 -6.7(16) . . . . ?
C76 N17 C64 N16 81.1(18) . . . . ?
C76 N12 C60 N13 -81.7(17) . . . . ?
C17 N2 C16 C15 2(3) . . . . ?
C35 N4 C34 C33 0(2) . . . . ?
C58 N10 C57 O19 -9(2) . . . . ?
C58 N10 C57 N9 169.5(11) . . . . ?
C58 N10 C74 N19 83.3(16) . . . . ?
C58 N10 C74 C73 -165.7(11) . . . . ?
C58 N11 C59 O20 2(2) . . . . ?
C58 N11 C59 N12 -177.0(11) . . . . ?
C58 N11 C75 N18 -72.1(17) . . . . ?
C58 N11 C75 C76 175.3(12) . . . . ?
C16 N2 C17 C18 -2(3) . . . . ?
C18 C14 C15 C16 -2.3(19) . . . . ?
C68 N21 C69 O22 9(2) . . . . ?
C68 N21 C69 N22 -166.4(11) . . . . ?
C68 N21 C72 N8 -82.6(17) . . . . ?
C68 N21 C72 C71 165.1(12) . . . . ?
C68 N20 C73 N9 76.8(17) . . . . ?
C68 N20 C73 C74 -170.5(13) . . . . ?
C68 N20 C67 O23 -6(2) . . . . ?
C68 N20 C67 N19 174.2(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.848 0.250 1020.3 141.3 ?
2 0.000 -0.421 0.750 1020.3 140.9 ?
3 0.187 0.335 0.685 51.8 21.9 ?
4 0.187 0.665 0.185 51.8 25.5 ?
5 0.185 0.133 0.411 7.2 0.0 ?
6 0.185 0.867 0.911 7.2 0.0 ?
7 0.500 0.209 0.250 1020.3 141.3 ?
8 0.500 0.095 0.750 1020.3 140.9 ?
9 0.313 0.165 0.315 51.8 24.0 ?
10 0.313 0.835 0.815 51.8 20.5 ?
11 0.315 0.367 0.589 7.2 0.0 ?
12 0.315 0.633 0.089 7.2 0.0 ?
13 0.687 0.165 0.185 51.8 25.5 ?
14 0.687 0.835 0.685 51.8 21.9 ?
15 0.685 0.367 0.911 7.2 0.0 ?
16 0.685 0.633 0.411 7.2 0.0 ?
17 0.813 0.335 0.815 51.8 20.5 ?
18 0.813 0.665 0.315 51.8 24.0 ?
19 0.815 0.133 0.089 7.2 0.0 ?
20 0.815 0.867 0.589 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_310K_B1 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16A . Please Check
D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_310K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_310K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.80Ang From O7 -2.62 eA-3
RESPONSE: The residual electron density 1.80 angstrom from O7 is low and is
 not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_310K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.78 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_310K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.10Ang From O17 . 1.98 eA-3
Check Calcd Resid. Dens. 0.65Ang From O17 . 1.59 eA-3
RESPONSE: The residual electron density from O17 is low and is
 not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3bcbpy3CB8_300K_B1
_database_code_depnum_ccdc_archive 'CCDC 2218704'
loop_
_audit_author_name
_audit_author_address
'Lei Mei'
; Institute of High Energy Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-11-10 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;

_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   50.161(3)
_cell_length_b                   17.1650(12)
_cell_length_c                   36.082(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.907(2)
_cell_angle_gamma                90
_cell_volume                     24841(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128261
_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         27.572
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18454
_reflns_number_total             28187
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.533
_refine_diff_density_min         -2.423
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28187
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+442.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_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 0.003 and sigma for terminal atoms of 0.006
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O17(H17A,H17B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C95(H95), C101(H101), C97(H97), C99(H99), C96(H96), C100(H100), C98(H98),
 C102(H102), C77(H77), C78(H78), C75(H75), C72(H72), C73(H73), C71(H71),
 C74(H74), C76(H76)
3.d Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C80(H80A,H80B), C93(H93A,H93B), C89(H89A,H89B), C8(H8A,H8B),
 C56(H56A,H56B), C26(H26A,H26B), C84(H84A,H84B), C82(H82A,H82B), C88(H88A,H88B),
  C44(H44A,H44B), C91(H91A,H91B), C60(H60A,H60B), C62(H62A,H62B), C70(H70A,
 H70B), C58(H58A,H58B), C66(H66A,H66B), C64(H64A,H64B), C68(H68A,H68B)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C6(H6), C45(H45), C3(H3), C52(H52), C46(H46),
 C49(H49), C4(H4), C31(H31), C27(H27), C30(H30), C7(H7), C43(H43), C24(H24),
 C12(H12), C51(H51), C28(H28), C54(H54), C9(H9), C53(H53), C39(H39), C13(H13),
 C48(H48), C42(H42), C36(H36), C33(H33), C34(H34), C10(H10), C17(H17), C15(H15),
  C40(H40), C35(H35), C18(H18), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.16985(2) 0.13834(2) 0.15671(2) 0.02790(9) Uani 1 1 d . . . . .
U2 U 0.15676(2) -0.06671(2) 0.20822(2) 0.02881(9) Uani 1 1 d . . . . .
U3 U 0.09107(2) 0.08115(2) 0.13812(2) 0.04369(12) Uani 1 1 d . . . . .
O7 O 0.14374(15) 0.0430(4) 0.1670(2) 0.0379(16) Uani 1 1 d . . . . .
O13 O 0.20681(17) -0.0631(4) 0.2164(3) 0.0432(17) Uani 1 1 d . . . . .
O10 O 0.15889(17) 0.2533(4) 0.1118(2) 0.0400(16) Uani 1 1 d . . . . .
O14 O 0.18722(16) -0.1842(4) 0.2584(3) 0.0399(16) Uani 1 1 d . . . . .
O12 O 0.21786(16) 0.0611(4) 0.2170(2) 0.0386(16) Uani 1 1 d . . . . .
O8 O 0.11266(16) 0.1651(4) 0.1123(3) 0.0419(17) Uani 1 1 d . . . . .
O3 O 0.13910(18) -0.1295(4) 0.1596(2) 0.0471(18) Uani 1 1 d . . . . .
O15 O 0.14065(17) -0.1499(4) 0.2479(3) 0.0427(17) Uani 1 1 d . . . . .
O2 O 0.17440(18) 0.1952(4) 0.2014(2) 0.0393(16) Uani 1 1 d . . . . .
O6 O 0.10593(18) 0.1380(5) 0.1878(3) 0.0521(19) Uani 1 1 d . . . . .
O16 O 0.22340(17) 0.1961(5) 0.1815(3) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.234228 0.164048 0.176074 0.080 Uiso 1 1 d R U . . .
H16B H 0.236711 0.201273 0.211663 0.080 Uiso 1 1 d R U . . .
O4 O 0.17679(19) -0.0115(4) 0.2593(2) 0.0464(18) Uani 1 1 d . . . . .
O18 O 0.04875(17) 0.1858(4) 0.0952(3) 0.058(2) Uani 1 1 d . . . . .
O1 O 0.16803(18) 0.0842(4) 0.1132(2) 0.0420(17) Uani 1 1 d . . . . .
O9 O 0.10363(18) -0.0325(4) 0.1821(3) 0.055(2) Uani 1 1 d . . . . .
O5 O 0.0725(2) 0.0257(4) 0.0864(3) 0.066(2) Uani 1 1 d . . . . .
O29 O 0.19947(17) 0.6500(4) 0.1036(3) 0.0453(18) Uani 1 1 d . . . . .
N26 N 0.2942(2) 0.6191(5) 0.1739(3) 0.0360(18) Uani 1 1 d . . . . .
O26 O 0.27584(19) 0.4542(4) -0.0610(3) 0.0483(18) Uani 1 1 d . . . . .
N38 N 0.2997(2) 0.5374(5) -0.0844(3) 0.0364(18) Uani 1 1 d . . . . .
N33 N 0.3326(2) 0.7273(5) 0.2001(3) 0.0385(19) Uani 1 1 d . . . . .
N3 N 0.38714(19) -0.0908(5) 0.3669(3) 0.0375(19) Uani 1 1 d . . . . .
N35 N 0.3846(2) 0.6023(5) 0.1502(3) 0.042(2) Uani 1 1 d . . . . .
N32 N 0.2880(2) 0.8094(4) 0.1851(3) 0.0357(18) Uani 1 1 d . . . . .
C19 C 0.22853(19) -0.0076(4) 0.2280(3) 0.0201(16) Uani 1 1 d . U . . .
N28 N 0.20740(19) 0.7797(4) 0.1258(3) 0.0347(18) Uani 1 1 d . . . . .
O23 O -0.0603(2) 0.4532(6) 0.1130(3) 0.068(2) Uani 1 1 d . . . . .
N1 N 0.1620(2) 0.5890(4) -0.0068(3) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.1147(2) 0.2195(5) 0.0416(3) 0.069(3) Uani 1 1 d . . . . .
N24 N 0.3474(2) 0.4926(5) 0.1249(3) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.1825(3) -0.4368(5) 0.4122(3) 0.050(2) Uani 1 1 d . . . . .
N31 N 0.2444(2) 0.8905(5) 0.1504(3) 0.0384(19) Uani 1 1 d . . . . .
N34 N 0.3664(2) 0.6566(5) 0.1931(3) 0.043(2) Uani 1 1 d . . . . .
O17 O 0.0378(3) 0.0420(6) 0.1328(4) 0.091(3) Uani 1 1 d . U . . .
H17A H 0.025664 0.081998 0.125916 0.136 Uiso 1 1 d R U . . .
H17B H 0.043924 0.029038 0.159626 0.136 Uiso 1 1 d R U . . .
C95 C 0.2343(3) 0.8256(5) 0.1642(3) 0.035(2) Uani 1 1 d . . . . .
H95 H 0.228571 0.842598 0.184564 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3278(2) -0.0751(6) 0.2961(3) 0.035(2) Uani 1 1 d . . . . .
N25 N 0.3261(2) 0.5504(5) 0.1626(3) 0.042(2) Uani 1 1 d . . . . .
O31 O 0.2912(2) 0.9274(4) 0.1576(3) 0.054(2) Uani 1 1 d . . . . .
N37 N 0.3317(2) 0.4888(5) -0.0132(3) 0.0409(19) Uani 1 1 d . . . . .
O19 O 0.0810(2) 0.3505(5) 0.1870(3) 0.062(2) Uani 1 1 d . . . . .
N29 N 0.1623(2) 0.8527(5) 0.0604(3) 0.0372(18) Uani 1 1 d . . . . .
N23 N 0.3493(2) 0.4749(5) 0.0651(3) 0.046(2) Uani 1 1 d . . . . .
N30 N 0.1327(2) 0.8976(5) -0.0116(3) 0.046(2) Uani 1 1 d . . . . .
N27 N 0.25051(19) 0.6988(4) 0.1641(3) 0.0343(18) Uani 1 1 d . . . . .
O32 O 0.3671(2) 0.7916(4) 0.1886(3) 0.059(2) Uani 1 1 d . . . . .
O21 O -0.1097(2) 0.3245(5) -0.1125(4) 0.077(3) Uani 1 1 d . . . . .
O33 O 0.3956(2) 0.7094(5) 0.1221(3) 0.060(2) Uani 1 1 d . . . . .
O30 O 0.1323(2) 0.7658(4) -0.0004(3) 0.058(2) Uani 1 1 d . . . . .
O28 O 0.27024(19) 0.5198(5) 0.1202(3) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.1385(3) 0.4945(5) 0.0212(4) 0.038(2) Uani 1 1 d . . . . .
N36 N 0.3858(2) 0.5861(6) 0.0900(3) 0.048(2) Uani 1 1 d . . . . .
O20 O 0.11038(19) 0.5507(5) 0.2012(3) 0.065(2) Uani 1 1 d . . . . .
C22 C 0.3071(3) -0.1197(5) 0.3004(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.315136 -0.165141 0.318012 0.047 Uiso 1 1 calc R U . . .
C37 C 0.1653(2) -0.1965(6) 0.2648(3) 0.035(2) Uani 1 1 d . . . . .
N14 N -0.0725(2) 0.2245(6) -0.0671(4) 0.061(3) Uani 1 1 d . . . . .
O27 O 0.3028(2) 0.4335(5) 0.0590(3) 0.064(2) Uani 1 1 d . . . . .
O22 O -0.0815(2) 0.3377(6) 0.0163(4) 0.078(3) Uani 1 1 d . . . . .
O24 O -0.0338(2) 0.6483(6) 0.1095(3) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.1365(3) 0.2665(6) 0.0684(4) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.2742(2) -0.0977(5) 0.2788(3) 0.031(2) Uani 1 1 d . . . . .
H21 H 0.260134 -0.128657 0.281234 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2835(2) 0.0161(6) 0.2502(3) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.275902 0.063046 0.234149 0.047 Uiso 1 1 calc R U . . .
N9 N 0.0313(2) 0.3072(6) 0.1698(4) 0.057(3) Uani 1 1 d . . . . .
N6 N 0.2289(3) -0.2563(6) 0.6168(4) 0.059(3) Uani 1 1 d . . . . .
C38 C 0.1666(2) -0.2675(6) 0.2908(3) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.1634(3) 0.4720(6) 0.0672(4) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.180296 0.506440 0.087901 0.052 Uiso 1 1 calc R U . . .
N16 N -0.0217(2) 0.2204(6) -0.0928(4) 0.060(3) Uani 1 1 d . . . . .
C83 C 0.2951(3) 0.5585(6) 0.1496(3) 0.038(2) Uani 1 1 d . . . . .
N7 N -0.0066(2) 0.1595(6) 0.0422(4) 0.059(3) Uani 1 1 d . . . . .
N19 N -0.0048(3) 0.4607(7) 0.1764(4) 0.065(3) Uani 1 1 d . . . . .
C86 C 0.1723(2) 0.7996(6) 0.0975(4) 0.042(2) Uani 1 1 d . . . . .
H86A H 0.159341 0.752155 0.084458 0.051 Uiso 1 1 calc R U . . .
H86B H 0.167267 0.822712 0.117146 0.051 Uiso 1 1 calc R U . . .
N11 N 0.0702(2) 0.5528(6) 0.2132(3) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.2129(3) -0.3267(6) 0.5361(4) 0.045(3) Uani 1 1 d . . . . .
C90 C 0.2762(2) 0.8811(6) 0.1635(3) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.1598(3) -0.4164(7) 0.4180(4) 0.049(3) Uani 1 1 d . . . . .
H45 H 0.137317 -0.426696 0.394989 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1131(3) 0.3695(6) 0.0064(4) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.096288 0.334695 -0.013944 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3302(3) 0.4636(6) 0.0806(4) 0.045(3) Uani 1 1 d . . . . .
C80 C 0.3408(3) 0.4378(6) 0.0241(4) 0.046(3) Uani 1 1 d . . . . .
H80A H 0.322399 0.402398 0.013358 0.055 Uiso 1 1 calc R U . . .
H80B H 0.359685 0.406651 0.031958 0.055 Uiso 1 1 calc R U . . .
C101 C 0.1670(3) 0.9359(6) 0.0662(3) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.159944 0.956680 0.084287 0.046 Uiso 1 1 calc R U . . .
C93 C 0.3939(3) 0.6389(7) 0.1927(4) 0.044(2) Uani 1 1 d . . . . .
H93A H 0.409059 0.604579 0.218467 0.053 Uiso 1 1 calc R U . . .
H93B H 0.405879 0.686703 0.197234 0.053 Uiso 1 1 calc R U . . .
C52 C 0.2053(4) -0.2301(7) 0.5757(5) 0.059(3) Uani 1 1 d . . . . .
H52 H 0.194416 -0.185193 0.574380 0.070 Uiso 1 1 calc R U . . .
C79 C 0.3001(3) 0.4895(6) -0.0533(4) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.4668(2) -0.0462(6) 0.5077(3) 0.037(2) Uani 1 1 d . . . . .
N17 N 0.0194(3) 0.6950(7) 0.1450(4) 0.067(3) Uani 1 1 d . . . . .
C97 C 0.3276(2) 0.6482(5) 0.2088(3) 0.033(2) Uani 1 1 d . . . . .
H97 H 0.333864 0.642396 0.240157 0.040 Uiso 1 1 calc R U . . .
C99 C 0.3804(3) 0.5198(6) 0.1422(4) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.398053 0.490203 0.169402 0.053 Uiso 1 1 calc R U . . .
C96 C 0.2640(2) 0.7705(5) 0.1897(3) 0.035(2) Uani 1 1 d . . . . .
H96 H 0.272885 0.764024 0.222190 0.042 Uiso 1 1 calc R U . . .
N18 N 0.0116(3) 0.5924(7) 0.1755(4) 0.063(3) Uani 1 1 d . . . . .
C89 C 0.2270(3) 0.9637(6) 0.1330(4) 0.043(2) Uani 1 1 d . . . . .
H89A H 0.218106 0.977297 0.149724 0.052 Uiso 1 1 calc R U . . .
H89B H 0.242737 1.003959 0.139067 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1695(3) -0.3801(7) 0.4583(4) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.153454 -0.364847 0.462049 0.060 Uiso 1 1 calc R U . . .
O25 O 0.0302(2) 0.2007(6) -0.0227(4) 0.088(3) Uani 1 1 d . . . . .
C2 C 0.1378(2) 0.3459(6) 0.0522(3) 0.036(2) Uani 1 1 d . . . . .
C87 C 0.1425(3) 0.8305(6) 0.0151(4) 0.041(2) Uani 1 1 d . . . . .
C49 C 0.2151(3) -0.4246(6) 0.4454(4) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.230566 -0.439041 0.440413 0.060 Uiso 1 1 calc R U . . .
N15 N -0.0187(3) 0.1684(6) -0.0343(4) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.2626(2) -0.0287(5) 0.2535(3) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.1131(3) 0.4414(6) -0.0094(4) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.096498 0.455396 -0.039927 0.055 Uiso 1 1 calc R U . . .
N10 N 0.0515(2) 0.4214(6) 0.2058(4) 0.056(3) Uani 1 1 d . . . . .
C31 C 0.3908(3) -0.0196(6) 0.3849(4) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.376445 0.020497 0.366062 0.057 Uiso 1 1 calc R U . . .
N13 N -0.0786(2) 0.2594(7) -0.1314(4) 0.067(3) Uani 1 1 d . . . . .
C27 C 0.4068(3) -0.1505(6) 0.3944(4) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.402944 -0.200368 0.382154 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4150(3) -0.0061(6) 0.4300(4) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.416879 0.043166 0.442043 0.057 Uiso 1 1 calc R U . . .
C100 C 0.3808(3) 0.5079(7) 0.1005(4) 0.047(3) Uani 1 1 d . . . . .
H100 H 0.399073 0.473211 0.108364 0.056 Uiso 1 1 calc R U . . .
C98 C 0.3498(2) 0.5998(6) 0.2023(3) 0.038(2) Uani 1 1 d . . . . .
H98 H 0.365785 0.568754 0.229942 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1623(2) 0.3975(5) 0.0814(3) 0.034(2) Uani 1 1 d . . . . .
H7 H 0.178812 0.382455 0.111745 0.041 Uiso 1 1 calc R U . . .
N22 N -0.0595(2) 0.2248(6) 0.0086(4) 0.061(3) Uani 1 1 d . . . . .
N8 N 0.0105(2) 0.2100(6) 0.1085(4) 0.058(3) Uani 1 1 d . . . . .
C85 C 0.2179(2) 0.7049(5) 0.1284(3) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.1380(3) 0.5768(6) 0.0047(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.115671 0.588280 -0.022674 0.050 Uiso 1 1 calc R U . . .
H8B H 0.143273 0.613560 0.028606 0.050 Uiso 1 1 calc R U . . .
N21 N -0.0449(3) 0.2569(7) 0.0782(5) 0.072(3) Uani 1 1 d . . . . .
C56 C 0.0341(3) 0.2293(7) 0.1582(5) 0.056(3) Uani 1 1 d . . . . .
H56A H 0.030586 0.193332 0.175619 0.067 Uiso 1 1 calc R U . . .
H56B H 0.056576 0.221535 0.167874 0.067 Uiso 1 1 calc R U . . .
C43 C 0.1909(3) -0.3227(6) 0.3061(4) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.206649 -0.316549 0.300565 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3159(2) -0.0073(6) 0.2701(4) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.329565 0.022187 0.266148 0.054 Uiso 1 1 calc R U . . .
C55 C 0.0205(3) 0.1849(6) 0.0833(5) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.2026(3) -0.3658(6) 0.4933(4) 0.044(2) Uani 1 1 d . . . . .
C59 C 0.0875(3) 0.5825(8) 0.1997(4) 0.053(3) Uani 1 1 d . . . . .
C29 C 0.4372(2) -0.0630(6) 0.4586(4) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.2157(3) 0.5902(7) 0.0125(4) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.238206 0.577894 0.033798 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3631(2) -0.1035(7) 0.3162(4) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.362230 -0.158693 0.309807 0.058 Uiso 1 1 calc R U . . .
H26B H 0.370917 -0.076456 0.300848 0.058 Uiso 1 1 calc R U . . .
C51 C 0.1950(3) -0.2612(6) 0.5349(5) 0.054(3) Uani 1 1 d . . . . .
H51 H 0.176897 -0.240758 0.506928 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4322(3) -0.1380(7) 0.4402(4) 0.052(3) Uani 1 1 d . . . . .
H28 H 0.445959 -0.178855 0.458939 0.062 Uiso 1 1 calc R U . . .
C54 C 0.2387(3) -0.3535(7) 0.5794(4) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.251230 -0.395950 0.581854 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2045(3) 0.6269(6) -0.0286(4) 0.045(3) Uani 1 1 d . . . . .
N20 N -0.0244(3) 0.3469(7) 0.1411(4) 0.063(3) Uani 1 1 d . . . . .
C94 C 0.3895(3) 0.6414(7) 0.1210(4) 0.051(3) Uani 1 1 d . . . . .
C9 C 0.1501(3) 0.6203(8) -0.0476(5) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.127325 0.629258 -0.068624 0.072 Uiso 1 1 calc R U . . .
C102 C 0.3545(3) 0.5309(6) -0.0164(3) 0.041(2) Uani 1 1 d . . . . .
H102 H 0.372494 0.497675 -0.010671 0.049 Uiso 1 1 calc R U . . .
C61 C -0.0895(3) 0.2748(7) -0.1050(5) 0.061(4) Uani 1 1 d . . . . .
C92 C 0.3567(3) 0.7315(6) 0.1935(4) 0.043(2) Uani 1 1 d . . . . .
C41 C 0.1686(3) -0.3977(6) 0.3374(4) 0.045(3) Uani 1 1 d . . . . .
C63 C 0.0004(3) 0.1965(8) -0.0477(5) 0.065(4) Uani 1 1 d . . . . .
C53 C 0.2464(3) -0.3189(8) 0.6189(4) 0.062(3) Uani 1 1 d . . . . .
H53 H 0.263766 -0.338526 0.647704 0.074 Uiso 1 1 calc R U . . .
C39 C 0.1430(3) -0.2769(7) 0.2980(4) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.126310 -0.239858 0.287352 0.067 Uiso 1 1 calc R U . . .
N12 N 0.0773(2) 0.6564(7) 0.1830(4) 0.069(3) Uani 1 1 d . . . . .
C65 C -0.0042(3) 0.6441(8) 0.1406(5) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.1934(3) 0.5716(6) 0.0222(4) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.201058 0.546470 0.049831 0.057 Uiso 1 1 calc R U . . .
C84 C 0.2680(3) 0.6256(5) 0.1802(4) 0.040(2) Uani 1 1 d . . . . .
H84A H 0.252186 0.583524 0.163682 0.048 Uiso 1 1 calc R U . . .
H84B H 0.277965 0.619852 0.212901 0.048 Uiso 1 1 calc R U . . .
C67 C -0.0322(3) 0.4213(9) 0.1409(4) 0.058(3) Uani 1 1 d . . . . .
N4 N 0.5242(3) -0.0108(8) 0.5963(4) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.2257(3) -0.3914(7) 0.4862(4) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.248373 -0.385693 0.509619 0.062 Uiso 1 1 calc R U . . .
C82 C 0.3372(3) 0.4794(6) 0.1537(4) 0.047(3) Uani 1 1 d . . . . .
H82A H 0.355625 0.457464 0.182937 0.056 Uiso 1 1 calc R U . . .
H82B H 0.319117 0.441804 0.138818 0.056 Uiso 1 1 calc R U . . .
N2 N 0.2755(4) 0.7140(9) -0.0483(6) 0.095(5) Uani 1 1 d . . . . .
C88 C 0.1050(3) 0.8960(8) -0.0600(4) 0.051(3) Uani 1 1 d . . . . .
H88A H 0.088412 0.933270 -0.065664 0.061 Uiso 1 1 calc R U . . .
H88B H 0.094938 0.844689 -0.067757 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2287(3) 0.6525(7) -0.0369(4) 0.056(3) Uani 1 1 d . . . . .
C42 C 0.1920(3) -0.3865(6) 0.3294(5) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.208779 -0.423118 0.340214 0.066 Uiso 1 1 calc R U . . .
C77 C -0.0553(3) 0.1968(7) -0.1128(5) 0.065(4) Uani 1 1 d . . . . .
H77 H -0.062650 0.155705 -0.136008 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4675(3) 0.0168(9) 0.5308(4) 0.069(4) Uani 1 1 d . . . . .
H36 H 0.448792 0.048444 0.517843 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4957(3) -0.0924(7) 0.5298(4) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.496509 -0.135789 0.514993 0.068 Uiso 1 1 calc R U . . .
C44 C 0.1708(4) -0.4665(6) 0.3652(4) 0.056(3) Uani 1 1 d . . . . .
H44A H 0.149127 -0.491098 0.349574 0.067 Uiso 1 1 calc R U . . .
H44B H 0.186389 -0.504725 0.368627 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0575(3) 0.3594(8) 0.1872(4) 0.055(3) Uani 1 1 d . . . . .
C91 C 0.3234(3) 0.7930(6) 0.2149(4) 0.045(3) Uani 1 1 d . . . . .
H91A H 0.335292 0.838691 0.216111 0.053 Uiso 1 1 calc R U . . .
H91B H 0.330351 0.783331 0.246062 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5230(3) -0.0720(10) 0.5740(5) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.541697 -0.104076 0.588651 0.085 Uiso 1 1 calc R U . . .
C60 C 0.0961(3) 0.7115(9) 0.1774(6) 0.086(5) Uani 1 1 d . . . . .
H60A H 0.102236 0.754867 0.198283 0.103 Uiso 1 1 calc R U . . .
H60B H 0.116554 0.686841 0.186056 0.103 Uiso 1 1 calc R U . . .
C78 C -0.0536(3) 0.1670(7) -0.0720(5) 0.065(4) Uani 1 1 d . . . . .
H78 H -0.063051 0.114660 -0.077528 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1708(3) 0.6402(8) -0.0597(4) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.161960 0.662143 -0.088452 0.075 Uiso 1 1 calc R U . . .
C75 C 0.0467(3) 0.6085(8) 0.2099(4) 0.060(3) Uani 1 1 d . . . . .
H75 H 0.052059 0.620230 0.240245 0.073 Uiso 1 1 calc R U . . .
C72 C -0.0243(3) 0.1914(8) 0.0867(6) 0.071(4) Uani 1 1 d . . . . .
H72 H -0.026443 0.150294 0.103673 0.086 Uiso 1 1 calc R U . . .
C73 C 0.0089(3) 0.3295(8) 0.1807(5) 0.066(4) Uani 1 1 d . . . . .
H73 H 0.009073 0.290986 0.200830 0.079 Uiso 1 1 calc R U . . .
C71 C -0.0368(3) 0.1648(7) 0.0394(5) 0.063(4) Uani 1 1 d . . . . .
H71 H -0.047968 0.114175 0.031828 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2827(5) 0.6567(10) -0.0193(8) 0.101(7) Uani 1 1 d . . . . .
H17 H 0.303981 0.635509 -0.002454 0.122 Uiso 1 1 calc R U . . .
C62 C -0.0046(3) 0.1228(8) 0.0073(5) 0.077(5) Uani 1 1 d . . . . .
H62A H 0.018658 0.112593 0.021095 0.093 Uiso 1 1 calc R U . . .
H62B H -0.016001 0.073017 -0.001283 0.093 Uiso 1 1 calc R U . . .
C69 C -0.0631(3) 0.2794(9) 0.0330(6) 0.066(4) Uani 1 1 d . . . . .
C74 C 0.0224(3) 0.4079(8) 0.2051(5) 0.063(4) Uani 1 1 d . . . . .
H74 H 0.028746 0.405998 0.236637 0.076 Uiso 1 1 calc R U . . .
C70 C -0.0846(3) 0.2147(9) -0.0402(6) 0.089(5) Uani 1 1 d . . . . .
H70A H -0.102407 0.251907 -0.050605 0.107 Uiso 1 1 calc R U . . .
H70B H -0.094053 0.162850 -0.045624 0.107 Uiso 1 1 calc R U . . .
C15 C 0.2193(4) 0.7109(9) -0.0697(5) 0.070(4) Uani 1 1 d . . . . .
H15 H 0.197866 0.731342 -0.088316 0.084 Uiso 1 1 calc R U . . .
C58 C 0.0769(3) 0.4780(9) 0.2347(4) 0.067(4) Uani 1 1 d . . . . .
H58A H 0.098027 0.459001 0.242758 0.081 Uiso 1 1 calc R U . . .
H58B H 0.079119 0.483537 0.263133 0.081 Uiso 1 1 calc R U . . .
C40 C 0.1441(3) -0.3417(8) 0.3212(5) 0.063(3) Uani 1 1 d . . . . .
H40 H 0.128021 -0.348162 0.326103 0.075 Uiso 1 1 calc R U . . .
C66 C -0.0053(4) 0.5427(10) 0.1865(6) 0.081(5) Uani 1 1 d . . . . .
H66A H -0.028274 0.559699 0.169326 0.097 Uiso 1 1 calc R U . . .
H66B H 0.004850 0.548077 0.219278 0.097 Uiso 1 1 calc R U . . .
C35 C 0.4973(4) 0.0334(9) 0.5754(5) 0.074(4) Uani 1 1 d . . . . .
H35 H 0.497965 0.077791 0.590699 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2599(4) 0.6257(9) -0.0124(6) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.266639 0.586462 0.009360 0.093 Uiso 1 1 calc R U . . .
C76 C 0.0522(3) 0.6811(8) 0.1885(5) 0.068(4) Uani 1 1 d . . . . .
H76 H 0.059763 0.726395 0.209095 0.081 Uiso 1 1 calc R U . . .
C64 C 0.0089(4) 0.7692(10) 0.1193(6) 0.090(5) Uani 1 1 d . . . . .
H64A H -0.015255 0.771079 0.098468 0.108 Uiso 1 1 calc R U . . .
H64B H 0.016561 0.811884 0.141123 0.108 Uiso 1 1 calc R U . . .
C16 C 0.2446(5) 0.7363(10) -0.0725(6) 0.084(5) Uani 1 1 d . . . . .
H16 H 0.238430 0.774384 -0.094650 0.101 Uiso 1 1 calc R U . . .
C68 C -0.0487(3) 0.2916(9) 0.1114(6) 0.081(5) Uani 1 1 d . . . . .
H68A H -0.070478 0.316166 0.094576 0.098 Uiso 1 1 calc R U . . .
H68B H -0.048306 0.250294 0.130153 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.7208(5) . ?
U1 O7 2.262(6) . ?
U1 O10 2.398(6) . ?
U1 O12 2.449(6) . ?
U1 O8 2.343(6) . ?
U1 O2 1.780(6) . ?
U1 O16 2.472(7) . ?
U1 O1 1.779(7) . ?
U2 U3 3.6994(5) . ?
U2 O7 2.239(6) . ?
U2 O13 2.347(6) . ?
U2 O14 2.522(6) . ?
U2 O3 1.778(7) . ?
U2 O15 2.477(7) . ?
U2 O4 1.754(7) . ?
U2 O9 2.307(7) . ?
U2 C37 2.874(10) . ?
U3 O7 2.278(6) . ?
U3 O8 2.307(7) . ?
U3 O6 1.766(8) . ?
U3 O18 2.486(7) . ?
U3 O9 2.349(7) . ?
U3 O5 1.779(9) . ?
U3 O17 2.647(11) . ?
O13 C19 1.312(10) . ?
O10 C1 1.285(12) . ?
O14 C37 1.271(11) . ?
O12 C19 1.257(10) . ?
O15 C37 1.277(11) . ?
O16 H16A 0.8739 . ?
O16 H16B 0.8743 . ?
O18 C55 1.208(13) . ?
O29 C85 1.246(11) . ?
N26 C83 1.380(12) . ?
N26 C97 1.453(12) . ?
N26 C84 1.464(12) . ?
O26 C79 1.233(12) . ?
N38 C101 1.450(13) 7_565 ?
N38 C79 1.381(13) . ?
N38 C89 1.431(13) 7_565 ?
N33 C97 1.450(12) . ?
N33 C92 1.368(13) . ?
N33 C91 1.440(13) . ?
N3 C31 1.344(13) . ?
N3 C27 1.354(13) . ?
N3 C26 1.481(12) . ?
N35 C93 1.449(13) . ?
N35 C99 1.434(13) . ?
N35 C94 1.391(14) . ?
N32 C90 1.384(12) . ?
N32 C96 1.472(12) . ?
N32 C91 1.446(13) . ?
C19 C20 1.417(11) . ?
N28 C95 1.454(12) . ?
N28 C86 1.448(11) . ?
N28 C85 1.368(12) . ?
O23 C67 1.261(15) . ?
N1 C8 1.502(12) . ?
N1 C9 1.326(14) . ?
N1 C13 1.296(14) . ?
O11 C1 1.231(13) . ?
N24 C81 1.375(13) . ?
N24 C99 1.451(13) . ?
N24 C82 1.426(13) . ?
N5 C45 1.327(14) . ?
N5 C49 1.341(15) . ?
N5 C44 1.510(14) . ?
N31 C95 1.433(11) . ?
N31 C90 1.374(12) . ?
N31 C89 1.443(13) . ?
N34 C93 1.427(13) . ?
N34 C98 1.442(12) . ?
N34 C92 1.376(13) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8499 . ?
C95 H95 0.9800 . ?
C95 C96 1.520(13) . ?
C23 C22 1.375(14) . ?
C23 C24 1.383(14) . ?
C23 C26 1.534(13) . ?
N25 C83 1.337(13) . ?
N25 C98 1.463(13) . ?
N25 C82 1.452(13) . ?
O31 C90 1.199(11) . ?
N37 C80 1.433(13) . ?
N37 C79 1.360(13) . ?
N37 C102 1.416(13) . ?
O19 C57 1.196(14) . ?
N29 C86 1.438(13) . ?
N29 C101 1.444(12) . ?
N29 C87 1.360(13) . ?
N23 C81 1.382(14) . ?
N23 C80 1.421(13) . ?
N23 C100 1.426(14) . ?
N30 C87 1.390(14) . ?
N30 C102 1.469(13) 7_565 ?
N30 C88 1.438(13) . ?
N27 C96 1.441(12) . ?
N27 C85 1.347(12) . ?
N27 C84 1.440(12) . ?
O32 C92 1.214(12) . ?
O21 C61 1.225(14) . ?
O33 C94 1.201(13) . ?
O30 C87 1.210(12) . ?
O28 C83 1.237(12) . ?
C5 C6 1.407(14) . ?
C5 C4 1.408(15) . ?
C5 C8 1.528(12) . ?
N36 C100 1.457(14) . ?
N36 C94 1.391(14) . ?
N36 C88 1.440(13) 7_565 ?
O20 C59 1.244(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(13) . ?
C37 C38 1.516(13) . ?
N14 C61 1.393(17) . ?
N14 C78 1.453(16) . ?
N14 C70 1.43(2) . ?
O27 C81 1.213(13) . ?
O22 C69 1.245(16) . ?
O24 C65 1.212(15) . ?
C1 C2 1.499(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.391(12) . ?
C25 H25 0.9300 . ?
C25 C20 1.365(13) . ?
C25 C24 1.383(14) . ?
N9 C56 1.432(16) . ?
N9 C57 1.388(15) . ?
N9 C73 1.447(15) . ?
N6 C52 1.303(16) . ?
N6 C53 1.358(16) . ?
C38 C43 1.371(14) . ?
C38 C39 1.368(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(13) . ?
N16 C63 1.371(18) . ?
N16 C77 1.438(15) . ?
N16 C64 1.45(2) 5_565 ?
N7 C55 1.349(15) . ?
N7 C71 1.454(15) . ?
N7 C62 1.466(19) . ?
N19 C67 1.370(17) . ?
N19 C74 1.436(16) . ?
N19 C66 1.459(18) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
N11 C59 1.326(16) . ?
N11 C75 1.466(15) . ?
N11 C58 1.432(17) . ?
C50 C47 1.465(15) . ?
C50 C51 1.424(15) . ?
C50 C54 1.377(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.405(14) . ?
C3 C4 1.357(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C101 H101 0.9800 . ?
C101 C102 1.543(14) 7_565 ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.343(16) . ?
C32 C29 1.505(14) . ?
C32 C36 1.354(16) . ?
C32 C33 1.408(14) . ?
N17 C65 1.400(18) . ?
N17 C76 1.457(16) . ?
N17 C64 1.474(19) . ?
C97 H97 0.9800 . ?
C97 C98 1.515(13) . ?
C99 H99 0.9800 . ?
C99 C100 1.532(15) . ?
C96 H96 0.9800 . ?
N18 C65 1.343(17) . ?
N18 C75 1.445(16) . ?
N18 C66 1.418(19) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.377(15) . ?
O25 C63 1.199(14) . ?
C2 C7 1.359(13) . ?
C49 H49 0.9300 . ?
C49 C48 1.355(17) . ?
N15 C63 1.390(17) . ?
N15 C78 1.434(15) . ?
N15 C62 1.444(17) . ?
C4 H4 0.9300 . ?
N10 C57 1.380(16) . ?
N10 C74 1.465(15) . ?
N10 C58 1.434(17) . ?
C31 H31 0.9300 . ?
C31 C30 1.343(15) . ?
N13 C61 1.377(18) . ?
N13 C77 1.426(15) . ?
N13 C60 1.423(19) 5_565 ?
C27 H27 0.9300 . ?
C27 C28 1.368(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(14) . ?
C100 H100 0.9800 . ?
C98 H98 0.9800 . ?
C7 H7 0.9300 . ?
N22 C71 1.441(15) . ?
N22 C69 1.368(17) . ?
N22 C70 1.432(19) . ?
N8 C56 1.474(16) . ?
N8 C55 1.350(16) . ?
N8 C72 1.455(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N21 C72 1.430(16) . ?
N21 C69 1.363(18) . ?
N21 C68 1.451(19) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.363(14) . ?
C24 H24 0.9300 . ?
C47 C48 1.395(15) . ?
C59 N12 1.365(16) . ?
C29 C28 1.400(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(15) . ?
C12 C13 1.399(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C51 H51 0.9300 . ?
C28 H28 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.371(17) . ?
C11 C14 1.482(15) . ?
C11 C10 1.374(16) . ?
N20 C67 1.333(17) . ?
N20 C73 1.436(16) . ?
N20 C68 1.403(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(16) . ?
C102 H102 0.9800 . ?
C41 C42 1.376(15) . ?
C41 C44 1.511(14) . ?
C41 C40 1.383(16) . ?
C53 H53 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.371(15) . ?
N12 C60 1.432(18) . ?
N12 C76 1.456(17) . ?
C13 H13 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
N4 C34 1.303(18) . ?
N4 C35 1.320(18) . ?
C48 H48 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
N2 C17 1.32(2) . ?
N2 C16 1.30(2) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C14 C15 1.400(18) . ?
C14 C18 1.332(19) . ?
C42 H42 0.9300 . ?
C77 H77 0.9800 . ?
C77 C78 1.51(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.421(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(17) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C34 H34 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C78 H78 0.9800 . ?
C10 H10 0.9300 . ?
C75 H75 0.9800 . ?
C75 C76 1.57(2) . ?
C72 H72 0.9800 . ?
C72 C71 1.50(2) . ?
C73 H73 0.9800 . ?
C73 C74 1.53(2) . ?
C71 H71 0.9800 . ?
C17 H17 0.9300 . ?
C17 C18 1.413(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C74 H74 0.9800 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.400(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C40 H40 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C35 H35 0.9300 . ?
C18 H18 0.9300 . ?
C76 H76 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C16 H16 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

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 35.10(15) . . ?
O7 U1 O10 141.8(2) . . ?
O7 U1 O12 79.6(2) . . ?
O7 U1 O8 70.2(2) . . ?
O7 U1 O16 147.2(2) . . ?
O10 U1 U3 107.90(16) . . ?
O10 U1 O12 138.6(2) . . ?
O10 U1 O16 70.9(2) . . ?
O12 U1 U3 112.88(16) . . ?
O12 U1 O16 67.7(2) . . ?
O8 U1 U3 36.51(16) . . ?
O8 U1 O10 71.8(2) . . ?
O8 U1 O12 149.4(2) . . ?
O8 U1 O16 142.0(2) . . ?
O2 U1 U3 81.5(2) . . ?
O2 U1 O7 91.1(3) . . ?
O2 U1 O10 90.8(3) . . ?
O2 U1 O12 88.2(3) . . ?
O2 U1 O8 87.1(3) . . ?
O2 U1 O16 86.1(3) . . ?
O16 U1 U3 167.5(2) . . ?
O1 U1 U3 102.6(2) . . ?
O1 U1 O7 92.3(3) . . ?
O1 U1 O10 87.9(3) . . ?
O1 U1 O12 90.2(3) . . ?
O1 U1 O8 96.1(3) . . ?
O1 U1 O2 175.9(3) . . ?
O1 U1 O16 89.8(3) . . ?
O7 U2 U3 35.36(15) . . ?
O7 U2 O13 85.7(2) . . ?
O7 U2 O14 163.4(2) . . ?
O7 U2 O15 143.4(2) . . ?
O7 U2 O9 73.1(2) . . ?
O7 U2 C37 169.3(3) . . ?
O13 U2 U3 120.93(18) . . ?
O13 U2 O14 77.9(2) . . ?
O13 U2 O15 129.7(2) . . ?
O13 U2 C37 103.9(3) . . ?
O14 U2 U3 161.18(15) . . ?
O14 U2 C37 26.2(2) . . ?
O3 U2 U3 91.7(2) . . ?
O3 U2 O7 94.6(3) . . ?
O3 U2 O13 90.1(3) . . ?
O3 U2 O14 87.2(3) . . ?
O3 U2 O15 94.5(3) . . ?
O3 U2 O9 89.0(3) . . ?
O3 U2 C37 90.2(3) . . ?
O15 U2 U3 108.96(15) . . ?
O15 U2 O14 52.5(2) . . ?
O15 U2 C37 26.3(2) . . ?
O4 U2 U3 93.5(2) . . ?
O4 U2 O7 89.9(3) . . ?
O4 U2 O13 87.7(3) . . ?
O4 U2 O14 87.7(3) . . ?
O4 U2 O3 174.8(3) . . ?
O4 U2 O15 83.3(3) . . ?
O4 U2 O9 94.8(3) . . ?
O4 U2 C37 85.7(3) . . ?
O9 U2 U3 37.79(18) . . ?
O9 U2 O13 158.6(3) . . ?
O9 U2 O14 123.4(2) . . ?
O9 U2 O15 71.6(2) . . ?
O9 U2 C37 97.5(3) . . ?
C37 U2 U3 135.12(19) . . ?
U2 U3 U1 69.168(10) . . ?
O7 U3 U1 34.82(15) . . ?
O7 U3 U2 34.68(15) . . ?
O7 U3 O8 70.6(2) . . ?
O7 U3 O18 144.5(2) . . ?
O7 U3 O9 71.7(2) . . ?
O7 U3 O17 143.4(3) . . ?
O8 U3 U1 37.17(15) . . ?
O8 U3 U2 105.25(15) . . ?
O8 U3 O18 74.3(2) . . ?
O8 U3 O9 142.2(2) . . ?
O8 U3 O17 145.8(3) . . ?
O6 U3 U1 85.2(2) . . ?
O6 U3 U2 91.5(2) . . ?
O6 U3 O7 91.6(3) . . ?
O6 U3 O8 92.9(3) . . ?
O6 U3 O18 85.1(3) . . ?
O6 U3 O9 89.7(3) . . ?
O6 U3 O5 174.9(4) . . ?
O6 U3 O17 90.3(4) . . ?
O18 U3 U1 109.79(17) . . ?
O18 U3 U2 176.5(2) . . ?
O18 U3 O17 72.0(3) . . ?
O9 U3 U1 105.82(17) . . ?
O9 U3 U2 36.99(17) . . ?
O9 U3 O18 143.4(2) . . ?
O9 U3 O17 71.8(3) . . ?
O5 U3 U1 99.3(3) . . ?
O5 U3 U2 92.3(3) . . ?
O5 U3 O7 93.4(3) . . ?
O5 U3 O8 89.4(3) . . ?
O5 U3 O18 91.1(3) . . ?
O5 U3 O9 91.3(3) . . ?
O5 U3 O17 85.3(4) . . ?
O17 U3 U1 175.0(2) . . ?
O17 U3 U2 108.7(2) . . ?
U1 O7 U3 110.1(2) . . ?
U2 O7 U1 138.7(3) . . ?
U2 O7 U3 110.0(2) . . ?
C19 O13 U2 132.8(5) . . ?
C1 O10 U1 130.3(6) . . ?
C37 O14 U2 92.6(5) . . ?
C19 O12 U1 142.5(6) . . ?
U3 O8 U1 106.3(3) . . ?
C37 O15 U2 94.5(6) . . ?
U1 O16 H16A 110.7 . . ?
U1 O16 H16B 110.1 . . ?
H16A O16 H16B 103.3 . . ?
C55 O18 U3 126.3(7) . . ?
U2 O9 U3 105.2(3) . . ?
C83 N26 C97 110.4(8) . . ?
C83 N26 C84 122.1(8) . . ?
C97 N26 C84 121.0(8) . . ?
C79 N38 C101 111.6(8) . 7_565 ?
C79 N38 C89 122.1(8) . 7_565 ?
C89 N38 C101 122.4(8) 7_565 7_565 ?
C92 N33 C97 112.0(8) . . ?
C92 N33 C91 122.6(8) . . ?
C91 N33 C97 121.2(8) . . ?
C31 N3 C27 120.3(9) . . ?
C31 N3 C26 120.3(9) . . ?
C27 N3 C26 119.3(8) . . ?
C99 N35 C93 123.7(9) . . ?
C94 N35 C93 120.0(9) . . ?
C94 N35 C99 113.4(9) . . ?
C90 N32 C96 111.3(8) . . ?
C90 N32 C91 120.7(8) . . ?
C91 N32 C96 123.4(8) . . ?
O13 C19 C20 117.9(7) . . ?
O12 C19 O13 117.8(7) . . ?
O12 C19 C20 124.3(8) . . ?
C86 N28 C95 125.6(8) . . ?
C85 N28 C95 110.1(8) . . ?
C85 N28 C86 121.6(8) . . ?
C9 N1 C8 117.4(9) . . ?
C13 N1 C8 122.0(9) . . ?
C13 N1 C9 120.6(10) . . ?
C81 N24 C99 112.1(8) . . ?
C81 N24 C82 122.6(9) . . ?
C82 N24 C99 123.6(9) . . ?
C45 N5 C49 121.3(10) . . ?
C45 N5 C44 118.4(11) . . ?
C49 N5 C44 120.1(10) . . ?
C95 N31 C89 125.5(9) . . ?
C90 N31 C95 111.7(8) . . ?
C90 N31 C89 121.8(8) . . ?
C93 N34 C98 123.8(9) . . ?
C92 N34 C93 123.1(9) . . ?
C92 N34 C98 112.1(8) . . ?
U3 O17 H17A 109.4 . . ?
U3 O17 H17B 109.1 . . ?
H17A O17 H17B 104.5 . . ?
N28 C95 H95 110.7 . . ?
N28 C95 C96 104.5(7) . . ?
N31 C95 N28 114.2(8) . . ?
N31 C95 H95 110.7 . . ?
N31 C95 C96 105.7(8) . . ?
C96 C95 H95 110.7 . . ?
C22 C23 C24 119.9(9) . . ?
C22 C23 C26 120.3(9) . . ?
C24 C23 C26 119.6(10) . . ?
C83 N25 C98 111.9(8) . . ?
C83 N25 C82 121.9(9) . . ?
C82 N25 C98 120.6(9) . . ?
C79 N37 C80 121.2(9) . . ?
C79 N37 C102 112.9(8) . . ?
C102 N37 C80 124.9(9) . . ?
C86 N29 C101 123.9(8) . . ?
C87 N29 C86 122.4(9) . . ?
C87 N29 C101 112.9(8) . . ?
C81 N23 C80 120.7(9) . . ?
C81 N23 C100 111.1(9) . . ?
C80 N23 C100 126.0(9) . . ?
C87 N30 C102 112.9(8) . 7_565 ?
C87 N30 C88 120.5(9) . . ?
C88 N30 C102 123.8(10) . 7_565 ?
C85 N27 C96 112.2(8) . . ?
C85 N27 C84 123.4(8) . . ?
C84 N27 C96 123.2(8) . . ?
C6 C5 C4 119.4(9) . . ?
C6 C5 C8 120.6(10) . . ?
C4 C5 C8 120.0(9) . . ?
C94 N36 C100 112.4(9) . . ?
C94 N36 C88 120.7(9) . 7_565 ?
C88 N36 C100 125.0(9) 7_565 . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
O14 C37 U2 61.2(5) . . ?
O14 C37 O15 120.4(9) . . ?
O14 C37 C38 121.6(8) . . ?
O15 C37 U2 59.2(5) . . ?
O15 C37 C38 118.0(8) . . ?
C38 C37 U2 174.7(7) . . ?
C61 N14 C78 111.1(12) . . ?
C61 N14 C70 118.8(11) . . ?
C70 N14 C78 125.3(12) . . ?
O10 C1 C2 115.2(9) . . ?
O11 C1 O10 123.8(10) . . ?
O11 C1 C2 121.0(10) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.1(9) . . ?
C24 C25 H25 119.5 . . ?
C56 N9 C73 123.6(10) . . ?
C57 N9 C56 120.3(10) . . ?
C57 N9 C73 112.4(11) . . ?
C52 N6 C53 116.8(11) . . ?
C43 C38 C37 120.2(9) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 C43 120.3(9) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(10) . . ?
C7 C6 H6 120.6 . . ?
C63 N16 C77 112.2(11) . . ?
C63 N16 C64 117.6(11) . 5_565 ?
C77 N16 C64 123.6(13) . 5_565 ?
N25 C83 N26 109.3(9) . . ?
O28 C83 N26 123.4(10) . . ?
O28 C83 N25 127.3(10) . . ?
C55 N7 C71 112.2(12) . . ?
C55 N7 C62 122.5(10) . . ?
C71 N7 C62 124.9(11) . . ?
C67 N19 C74 110.4(12) . . ?
C67 N19 C66 123.6(12) . . ?
C74 N19 C66 125.4(13) . . ?
N28 C86 H86A 108.8 . . ?
N28 C86 H86B 108.8 . . ?
N29 C86 N28 113.9(8) . . ?
N29 C86 H86A 108.8 . . ?
N29 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C59 N11 C75 113.0(11) . . ?
C59 N11 C58 123.4(11) . . ?
C58 N11 C75 123.1(11) . . ?
C51 C50 C47 120.8(10) . . ?
C54 C50 C47 122.7(10) . . ?
C54 C50 C51 116.5(11) . . ?
N31 C90 N32 108.4(8) . . ?
O31 C90 N32 126.0(10) . . ?
O31 C90 N31 125.7(9) . . ?
N5 C45 H45 120.2 . . ?
N5 C45 C46 119.6(11) . . ?
C46 C45 H45 120.2 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.3(10) . . ?
N24 C81 N23 108.3(9) . . ?
O27 C81 N24 125.4(11) . . ?
O27 C81 N23 126.3(11) . . ?
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 . . ?
N38 C101 H101 111.2 7_565 . ?
N38 C101 C102 102.8(8) 7_565 7_565 ?
N29 C101 N38 115.0(8) . 7_565 ?
N29 C101 H101 111.2 . . ?
N29 C101 C102 104.9(8) . 7_565 ?
C102 C101 H101 111.2 7_565 . ?
N35 C93 H93A 108.8 . . ?
N35 C93 H93B 108.8 . . ?
N34 C93 N35 113.9(8) . . ?
N34 C93 H93A 108.8 . . ?
N34 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
N6 C52 H52 116.6 . . ?
N6 C52 C51 126.9(13) . . ?
C51 C52 H52 116.6 . . ?
O26 C79 N38 125.5(10) . . ?
O26 C79 N37 126.5(10) . . ?
N37 C79 N38 108.0(9) . . ?
C36 C32 C29 121.3(10) . . ?
C36 C32 C33 117.7(10) . . ?
C33 C32 C29 120.8(10) . . ?
C65 N17 C76 110.5(12) . . ?
C65 N17 C64 120.6(11) . . ?
C76 N17 C64 124.4(12) . . ?
N26 C97 H97 111.6 . . ?
N26 C97 C98 104.5(7) . . ?
N33 C97 N26 113.2(8) . . ?
N33 C97 H97 111.6 . . ?
N33 C97 C98 103.9(8) . . ?
C98 C97 H97 111.6 . . ?
N35 C99 N24 113.4(9) . . ?
N35 C99 H99 112.1 . . ?
N35 C99 C100 103.9(9) . . ?
N24 C99 H99 112.1 . . ?
N24 C99 C100 102.7(8) . . ?
C100 C99 H99 112.1 . . ?
N32 C96 C95 102.8(7) . . ?
N32 C96 H96 111.8 . . ?
C95 C96 H96 111.8 . . ?
N27 C96 N32 114.6(8) . . ?
N27 C96 C95 103.4(8) . . ?
N27 C96 H96 111.8 . . ?
C65 N18 C75 114.1(12) . . ?
C65 N18 C66 123.0(12) . . ?
C66 N18 C75 119.9(12) . . ?
N38 C89 N31 113.5(8) 7_565 . ?
N38 C89 H89A 108.9 7_565 . ?
N38 C89 H89B 108.9 7_565 . ?
N31 C89 H89A 108.9 . . ?
N31 C89 H89B 108.9 . . ?
H89A C89 H89B 107.7 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(10) . . ?
C47 C46 H46 119.4 . . ?
C3 C2 C1 120.6(9) . . ?
C7 C2 C1 121.4(9) . . ?
C7 C2 C3 118.0(9) . . ?
N29 C87 N30 107.5(9) . . ?
O30 C87 N29 127.9(11) . . ?
O30 C87 N30 124.4(11) . . ?
N5 C49 H49 119.7 . . ?
N5 C49 C48 120.6(10) . . ?
C48 C49 H49 119.7 . . ?
C63 N15 C78 112.1(12) . . ?
C63 N15 C62 122.6(11) . . ?
C78 N15 C62 122.3(12) . . ?
C21 C20 C19 120.8(8) . . ?
C25 C20 C19 119.4(8) . . ?
C25 C20 C21 119.6(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(9) . . ?
C3 C4 H4 120.4 . . ?
C57 N10 C74 111.9(11) . . ?
C57 N10 C58 121.2(10) . . ?
C58 N10 C74 124.0(11) . . ?
N3 C31 H31 119.9 . . ?
C30 C31 N3 120.2(10) . . ?
C30 C31 H31 119.9 . . ?
C61 N13 C77 112.0(12) . . ?
C61 N13 C60 120.9(12) . 5_565 ?
C60 N13 C77 124.7(13) 5_565 . ?
N3 C27 H27 119.7 . . ?
N3 C27 C28 120.5(9) . . ?
C28 C27 H27 119.7 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.7(10) . . ?
C29 C30 H30 119.2 . . ?
N23 C100 N36 113.9(9) . . ?
N23 C100 C99 105.6(9) . . ?
N23 C100 H100 111.1 . . ?
N36 C100 C99 103.8(9) . . ?
N36 C100 H100 111.1 . . ?
C99 C100 H100 111.1 . . ?
N34 C98 N25 114.0(8) . . ?
N34 C98 C97 104.1(8) . . ?
N34 C98 H98 111.6 . . ?
N25 C98 C97 103.2(8) . . ?
N25 C98 H98 111.6 . . ?
C97 C98 H98 111.6 . . ?
C6 C7 H7 118.9 . . ?
C2 C7 C6 122.2(10) . . ?
C2 C7 H7 118.9 . . ?
C69 N22 C71 110.0(12) . . ?
C69 N22 C70 120.9(12) . . ?
C70 N22 C71 124.5(12) . . ?
C55 N8 C56 122.6(9) . . ?
C55 N8 C72 112.2(12) . . ?
C72 N8 C56 122.2(11) . . ?
O29 C85 N28 124.8(9) . . ?
O29 C85 N27 125.4(9) . . ?
N27 C85 N28 109.6(8) . . ?
N1 C8 C5 114.1(7) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C72 N21 C68 125.6(14) . . ?
C69 N21 C72 110.9(13) . . ?
C69 N21 C68 123.3(12) . . ?
N9 C56 N8 114.7(9) . . ?
N9 C56 H56A 108.6 . . ?
N9 C56 H56B 108.6 . . ?
N8 C56 H56A 108.6 . . ?
N8 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 119.9(10) . . ?
C42 C43 H43 120.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(10) . . ?
C25 C24 H24 120.3 . . ?
O18 C55 N7 126.1(13) . . ?
O18 C55 N8 126.1(12) . . ?
N7 C55 N8 107.7(10) . . ?
C46 C47 C50 121.0(10) . . ?
C46 C47 C48 116.9(11) . . ?
C48 C47 C50 122.1(11) . . ?
O20 C59 N11 127.3(13) . . ?
O20 C59 N12 121.1(12) . . ?
N11 C59 N12 111.6(12) . . ?
C30 C29 C32 122.1(10) . . ?
C30 C29 C28 117.7(10) . . ?
C28 C29 C32 120.2(9) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(11) . . ?
C13 C12 H12 120.0 . . ?
N3 C26 C23 113.0(8) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C50 C51 H51 121.3 . . ?
C52 C51 C50 117.3(12) . . ?
C52 C51 H51 121.3 . . ?
C27 C28 C29 119.2(10) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C50 C54 H54 119.3 . . ?
C53 C54 C50 121.3(12) . . ?
C53 C54 H54 119.3 . . ?
C12 C11 C14 119.7(11) . . ?
C10 C11 C12 117.3(10) . . ?
C10 C11 C14 122.9(11) . . ?
C67 N20 C73 111.6(12) . . ?
C67 N20 C68 121.8(12) . . ?
C68 N20 C73 125.3(12) . . ?
O33 C94 N35 127.0(11) . . ?
O33 C94 N36 126.7(11) . . ?
N36 C94 N35 106.3(9) . . ?
N1 C9 H9 119.1 . . ?
N1 C9 C10 121.7(11) . . ?
C10 C9 H9 119.1 . . ?
N37 C102 N30 114.2(8) . 7_565 ?
N37 C102 C101 104.4(9) . 7_565 ?
N37 C102 H102 111.9 . . ?
N30 C102 C101 101.8(8) 7_565 7_565 ?
N30 C102 H102 111.9 7_565 . ?
C101 C102 H102 111.9 7_565 . ?
O21 C61 N14 125.7(15) . . ?
O21 C61 N13 127.0(14) . . ?
N13 C61 N14 107.3(11) . . ?
N33 C92 N34 107.6(9) . . ?
O32 C92 N33 124.8(10) . . ?
O32 C92 N34 127.6(10) . . ?
C42 C41 C44 121.1(10) . . ?
C42 C41 C40 117.8(10) . . ?
C40 C41 C44 121.0(10) . . ?
N16 C63 N15 106.6(10) . . ?
O25 C63 N16 128.7(14) . . ?
O25 C63 N15 124.7(15) . . ?
N6 C53 C54 121.1(12) . . ?
N6 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(11) . . ?
C40 C39 H39 120.4 . . ?
C59 N12 C60 125.0(11) . . ?
C59 N12 C76 109.5(12) . . ?
C60 N12 C76 121.8(12) . . ?
O24 C65 N17 123.4(14) . . ?
O24 C65 N18 127.8(14) . . ?
N18 C65 N17 108.8(11) . . ?
N1 C13 C12 120.8(10) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N26 C84 H84A 109.0 . . ?
N26 C84 H84B 109.0 . . ?
N27 C84 N26 112.9(7) . . ?
N27 C84 H84A 109.0 . . ?
N27 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
O23 C67 N19 123.0(13) . . ?
O23 C67 N20 127.0(14) . . ?
N20 C67 N19 110.0(12) . . ?
C34 N4 C35 117.3(12) . . ?
C49 C48 C47 120.3(11) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
N24 C82 N25 112.4(8) . . ?
N24 C82 H82A 109.1 . . ?
N24 C82 H82B 109.1 . . ?
N25 C82 H82A 109.1 . . ?
N25 C82 H82B 109.1 . . ?
H82A C82 H82B 107.9 . . ?
C16 N2 C17 113.7(13) . . ?
N30 C88 N36 113.5(9) . 7_565 ?
N30 C88 H88A 108.9 . . ?
N30 C88 H88B 108.9 . . ?
N36 C88 H88A 108.9 7_565 . ?
N36 C88 H88B 108.9 7_565 . ?
H88A C88 H88B 107.7 . . ?
C15 C14 C11 118.8(13) . . ?
C18 C14 C11 122.7(12) . . ?
C18 C14 C15 118.3(12) . . ?
C43 C42 C41 121.2(10) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
N16 C77 H77 111.1 . . ?
N16 C77 C78 104.0(10) . . ?
N13 C77 N16 114.0(10) . . ?
N13 C77 H77 111.1 . . ?
N13 C77 C78 105.2(12) . . ?
C78 C77 H77 111.1 . . ?
C32 C36 H36 120.7 . . ?
C32 C36 C35 118.5(12) . . ?
C35 C36 H36 120.7 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(12) . . ?
C34 C33 H33 120.7 . . ?
N5 C44 C41 107.8(9) . . ?
N5 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C41 C44 H44A 110.2 . . ?
C41 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O19 C57 N9 125.6(13) . . ?
O19 C57 N10 127.0(12) . . ?
N10 C57 N9 107.4(10) . . ?
N33 C91 N32 113.6(9) . . ?
N33 C91 H91A 108.8 . . ?
N33 C91 H91B 108.8 . . ?
N32 C91 H91A 108.8 . . ?
N32 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
N4 C34 C33 124.3(14) . . ?
N4 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
N13 C60 N12 113.4(11) 5_565 . ?
N13 C60 H60A 108.9 5_565 . ?
N13 C60 H60B 108.9 5_565 . ?
N12 C60 H60A 108.9 . . ?
N12 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N14 C78 C77 103.4(10) . . ?
N14 C78 H78 112.0 . . ?
N15 C78 N14 112.9(11) . . ?
N15 C78 C77 104.0(11) . . ?
N15 C78 H78 112.0 . . ?
C77 C78 H78 112.0 . . ?
C11 C10 C9 119.3(11) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N11 C75 H75 112.0 . . ?
N11 C75 C76 100.9(10) . . ?
N18 C75 N11 116.8(10) . . ?
N18 C75 H75 112.0 . . ?
N18 C75 C76 102.2(11) . . ?
C76 C75 H75 112.0 . . ?
N8 C72 H72 111.4 . . ?
N8 C72 C71 103.1(11) . . ?
N21 C72 N8 114.8(11) . . ?
N21 C72 H72 111.4 . . ?
N21 C72 C71 104.0(12) . . ?
C71 C72 H72 111.4 . . ?
N9 C73 H73 111.3 . . ?
N9 C73 C74 104.1(10) . . ?
N20 C73 N9 114.6(11) . . ?
N20 C73 H73 111.3 . . ?
N20 C73 C74 103.8(11) . . ?
C74 C73 H73 111.3 . . ?
N7 C71 C72 103.6(10) . . ?
N7 C71 H71 111.3 . . ?
N22 C71 N7 114.0(11) . . ?
N22 C71 C72 104.9(11) . . ?
N22 C71 H71 111.3 . . ?
C72 C71 H71 111.3 . . ?
N2 C17 H17 118.1 . . ?
N2 C17 C18 123.8(18) . . ?
C18 C17 H17 118.1 . . ?
N7 C62 H62A 108.6 . . ?
N7 C62 H62B 108.6 . . ?
N15 C62 N7 114.6(11) . . ?
N15 C62 H62A 108.6 . . ?
N15 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
O22 C69 N22 125.9(15) . . ?
O22 C69 N21 125.0(14) . . ?
N21 C69 N22 109.0(13) . . ?
N19 C74 N10 114.7(10) . . ?
N19 C74 C73 103.8(11) . . ?
N19 C74 H74 111.3 . . ?
N10 C74 C73 103.9(10) . . ?
N10 C74 H74 111.3 . . ?
C73 C74 H74 111.3 . . ?
N14 C70 H70A 108.9 . . ?
N14 C70 H70B 108.9 . . ?
N22 C70 N14 113.5(11) . . ?
N22 C70 H70A 108.9 . . ?
N22 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C14 C15 H15 122.5 . . ?
C14 C15 C16 115.1(15) . . ?
C16 C15 H15 122.5 . . ?
N11 C58 H58A 108.9 . . ?
N11 C58 H58B 108.9 . . ?
N10 C58 N11 113.4(10) . . ?
N10 C58 H58A 108.9 . . ?
N10 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.4(11) . . ?
C39 C40 H40 119.3 . . ?
N19 C66 H66A 108.7 . . ?
N19 C66 H66B 108.7 . . ?
N18 C66 N19 114.0(11) . . ?
N18 C66 H66A 108.7 . . ?
N18 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N4 C35 C36 123.5(13) . . ?
N4 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C14 C18 C17 120.2(16) . . ?
C14 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N17 C76 C75 103.9(11) . . ?
N17 C76 H76 111.1 . . ?
N12 C76 N17 114.2(12) . . ?
N12 C76 C75 104.9(11) . . ?
N12 C76 H76 111.1 . . ?
C75 C76 H76 111.1 . . ?
N16 C64 N17 113.0(11) 5_565 . ?
N16 C64 H64A 109.0 5_565 . ?
N16 C64 H64B 109.0 5_565 . ?
N17 C64 H64A 109.0 . . ?
N17 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
N2 C16 C15 128.8(16) . . ?
N2 C16 H16 115.6 . . ?
C15 C16 H16 115.6 . . ?
N21 C68 H68A 108.5 . . ?
N21 C68 H68B 108.5 . . ?
N20 C68 N21 114.9(11) . . ?
N20 C68 H68A 108.5 . . ?
N20 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?

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 3.8(16) . . . . ?
U1 O10 C1 C2 -178.8(6) . . . . ?
U1 O12 C19 O13 -34.0(13) . . . . ?
U1 O12 C19 C20 148.2(7) . . . . ?
U2 O13 C19 O12 -31.8(12) . . . . ?
U2 O13 C19 C20 146.1(7) . . . . ?
U2 O14 C37 O15 -2.9(10) . . . . ?
U2 O14 C37 C38 174.8(8) . . . . ?
U2 O15 C37 O14 3.0(10) . . . . ?
U2 O15 C37 C38 -174.9(7) . . . . ?
U3 O18 C55 N7 -92.0(14) . . . . ?
U3 O18 C55 N8 88.7(13) . . . . ?
O13 C19 C20 C21 -21.6(13) . . . . ?
O13 C19 C20 C25 153.0(9) . . . . ?
O10 C1 C2 C3 -175.1(10) . . . . ?
O10 C1 C2 C7 4.0(15) . . . . ?
O14 C37 C38 C43 -3.4(15) . . . . ?
O14 C37 C38 C39 178.0(10) . . . . ?
O12 C19 C20 C21 156.1(9) . . . . ?
O12 C19 C20 C25 -29.2(13) . . . . ?
O15 C37 C38 C43 174.4(10) . . . . ?
O15 C37 C38 C39 -4.2(15) . . . . ?
N26 C97 C98 N34 121.9(8) . . . . ?
N26 C97 C98 N25 2.5(10) . . . . ?
N33 C97 C98 N34 3.0(10) . . . . ?
N33 C97 C98 N25 -116.4(8) . . . . ?
N3 C31 C30 C29 1.5(18) . . . . ?
N3 C27 C28 C29 1.6(18) . . . . ?
N35 C99 C100 N23 -119.3(9) . . . . ?
N35 C99 C100 N36 0.8(11) . . . . ?
N28 C95 C96 N32 117.6(8) . . . . ?
N28 C95 C96 N27 -1.9(9) . . . . ?
N1 C9 C10 C11 0(2) . . . . ?
O11 C1 C2 C3 2.4(16) . . . . ?
O11 C1 C2 C7 -178.4(11) . . . . ?
N24 C99 C100 N23 -0.9(11) . . . . ?
N24 C99 C100 N36 119.2(9) . . . . ?
N5 C45 C46 C47 -1.4(18) . . . . ?
N5 C49 C48 C47 -3.3(17) . . . . ?
N31 C95 C96 N32 -3.2(10) . . . . ?
N31 C95 C96 N27 -122.7(8) . . . . ?
C95 N28 C86 N29 83.3(12) . . . . ?
C95 N28 C85 O29 171.5(9) . . . . ?
C95 N28 C85 N27 -4.0(11) . . . . ?
C95 N31 C90 N32 1.8(11) . . . . ?
C95 N31 C90 O31 -177.6(10) . . . . ?
C95 N31 C89 N38 -83.7(12) . . . 7_565 ?
C23 C22 C21 C20 -1.6(15) . . . . ?
C5 C6 C7 C2 -0.6(15) . . . . ?
O20 C59 N12 C60 -17(2) . . . . ?
O20 C59 N12 C76 -175.7(11) . . . . ?
C22 C23 C24 C25 2.2(15) . . . . ?
C22 C23 C26 N3 -79.5(12) . . . . ?
C22 C21 C20 C19 174.9(9) . . . . ?
C22 C21 C20 C25 0.3(14) . . . . ?
C37 C38 C43 C42 -179.9(11) . . . . ?
C37 C38 C39 C40 179.3(11) . . . . ?
C1 C2 C7 C6 -178.6(10) . . . . ?
N9 C73 C74 N19 119.9(10) . . . . ?
N9 C73 C74 N10 -0.4(12) . . . . ?
N6 C52 C51 C50 -4.4(19) . . . . ?
C38 C43 C42 C41 1(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C6 C5 C4 C3 0.1(16) . . . . ?
C6 C5 C8 N1 80.2(12) . . . . ?
N16 C77 C78 N14 111.6(10) . . . . ?
N16 C77 C78 N15 -6.5(12) . . . . ?
C83 N26 C97 N33 114.4(9) . . . . ?
C83 N26 C97 C98 2.0(10) . . . . ?
C83 N26 C84 N27 -124.1(9) . . . . ?
C83 N25 C98 N34 -118.8(10) . . . . ?
C83 N25 C98 C97 -6.6(11) . . . . ?
C83 N25 C82 N24 119.0(11) . . . . ?
C86 N28 C95 N31 -79.6(12) . . . . ?
C86 N28 C95 C96 165.4(9) . . . . ?
C86 N28 C85 O29 8.8(15) . . . . ?
C86 N28 C85 N27 -166.6(8) . . . . ?
C86 N29 C101 N38 80.6(11) . . . 7_565 ?
C86 N29 C101 C102 -167.2(8) . . . 7_565 ?
C86 N29 C87 N30 169.4(8) . . . . ?
C86 N29 C87 O30 -4.8(16) . . . . ?
N11 C59 N12 C60 162.3(13) . . . . ?
N11 C59 N12 C76 4.0(14) . . . . ?
N11 C75 C76 N17 120.3(11) . . . . ?
N11 C75 C76 N12 0.1(12) . . . . ?
C50 C47 C48 C49 -177.5(10) . . . . ?
C50 C54 C53 N6 -1(2) . . . . ?
C90 N32 C96 C95 4.5(10) . . . . ?
C90 N32 C96 N27 115.9(9) . . . . ?
C90 N32 C91 N33 -121.2(9) . . . . ?
C90 N31 C95 N28 -113.2(9) . . . . ?
C90 N31 C95 C96 1.0(11) . . . . ?
C90 N31 C89 N38 108.8(11) . . . 7_565 ?
C45 N5 C49 C48 0.4(16) . . . . ?
C45 N5 C44 C41 92.0(12) . . . . ?
C45 C46 C47 C50 179.8(11) . . . . ?
C45 C46 C47 C48 -1.4(17) . . . . ?
C3 C2 C7 C6 0.6(15) . . . . ?
C81 N24 C99 N35 114.6(10) . . . . ?
C81 N24 C99 C100 3.1(11) . . . . ?
C81 N24 C82 N25 -112.5(11) . . . . ?
C81 N23 C80 N37 115.8(11) . . . . ?
C81 N23 C100 N36 -114.8(10) . . . . ?
C81 N23 C100 C99 -1.5(12) . . . . ?
C80 N37 C79 O26 7.0(16) . . . . ?
C80 N37 C79 N38 -173.3(9) . . . . ?
C80 N37 C102 N30 -79.9(12) . . . 7_565 ?
C80 N37 C102 C101 169.9(9) . . . 7_565 ?
C80 N23 C81 N24 167.8(9) . . . . ?
C80 N23 C81 O27 -12.3(18) . . . . ?
C80 N23 C100 N36 81.9(13) . . . . ?
C80 N23 C100 C99 -164.8(10) . . . . ?
C101 N38 C79 O26 -174.5(9) 7_565 . . . ?
C101 N38 C79 N37 5.8(11) 7_565 . . . ?
C101 N29 C86 N28 -81.0(12) . . . . ?
C101 N29 C87 N30 -0.6(11) . . . . ?
C101 N29 C87 O30 -174.8(10) . . . . ?
C93 N35 C99 N24 85.3(12) . . . . ?
C93 N35 C99 C100 -164.1(9) . . . . ?
C93 N35 C94 O33 -13.9(18) . . . . ?
C93 N35 C94 N36 166.2(9) . . . . ?
C93 N34 C98 N25 -79.5(12) . . . . ?
C93 N34 C98 C97 168.8(9) . . . . ?
C93 N34 C92 N33 -172.1(9) . . . . ?
C93 N34 C92 O32 8.2(18) . . . . ?
C52 N6 C53 C54 -1.6(19) . . . . ?
C79 N37 C80 N23 -113.7(11) . . . . ?
C79 N37 C102 N30 112.0(10) . . . 7_565 ?
C79 N37 C102 C101 1.7(11) . . . 7_565 ?
C32 C29 C28 C27 -174.4(11) . . . . ?
C32 C36 C35 N4 -2(2) . . . . ?
C32 C33 C34 N4 -2(2) . . . . ?
C97 N26 C83 N25 -6.2(11) . . . . ?
C97 N26 C83 O28 174.7(9) . . . . ?
C97 N26 C84 N27 86.9(11) . . . . ?
C97 N33 C92 N34 5.4(12) . . . . ?
C97 N33 C92 O32 -174.9(11) . . . . ?
C97 N33 C91 N32 -78.3(12) . . . . ?
C99 N35 C93 N34 -87.0(13) . . . . ?
C99 N35 C94 O33 -175.2(12) . . . . ?
C99 N35 C94 N36 4.9(13) . . . . ?
C99 N24 C81 N23 -4.2(12) . . . . ?
C99 N24 C81 O27 175.9(11) . . . . ?
C99 N24 C82 N25 83.4(13) . . . . ?
C96 N32 C90 N31 -4.1(11) . . . . ?
C96 N32 C90 O31 175.3(10) . . . . ?
C96 N32 C91 N33 85.1(11) . . . . ?
C96 N27 C85 O29 -172.7(9) . . . . ?
C96 N27 C85 N28 2.7(11) . . . . ?
C96 N27 C84 N26 -77.5(12) . . . . ?
N18 C75 C76 N17 -0.4(13) . . . . ?
N18 C75 C76 N12 -120.6(11) . . . . ?
C89 N38 C79 O26 -16.1(15) 7_565 . . . ?
C89 N38 C79 N37 164.2(9) 7_565 . . . ?
C89 N31 C95 N28 78.2(12) . . . . ?
C89 N31 C95 C96 -167.6(9) . . . . ?
C89 N31 C90 N32 170.9(8) . . . . ?
C89 N31 C90 O31 -8.5(16) . . . . ?
C46 C47 C48 C49 3.7(16) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C87 N29 C86 N28 110.2(10) . . . . ?
C87 N29 C101 N38 -109.7(9) . . . 7_565 ?
C87 N29 C101 C102 2.5(11) . . . 7_565 ?
C87 N30 C88 N36 -116.9(11) . . . 7_565 ?
C49 N5 C45 C46 1.9(17) . . . . ?
C49 N5 C44 C41 -81.8(12) . . . . ?
C20 C25 C24 C23 -3.5(16) . . . . ?
C4 C5 C6 C7 0.2(15) . . . . ?
C4 C5 C8 N1 -102.3(12) . . . . ?
C4 C3 C2 C1 178.9(10) . . . . ?
C4 C3 C2 C7 -0.2(16) . . . . ?
C31 N3 C27 C28 -4.9(17) . . . . ?
C31 N3 C26 C23 -53.4(14) . . . . ?
C31 C30 C29 C32 172.7(11) . . . . ?
C31 C30 C29 C28 -4.8(18) . . . . ?
N13 C77 C78 N14 -8.6(12) . . . . ?
N13 C77 C78 N15 -126.7(10) . . . . ?
C27 N3 C31 C30 3.4(17) . . . . ?
C27 N3 C26 C23 130.4(10) . . . . ?
C30 C29 C28 C27 3.1(17) . . . . ?
C100 N23 C81 N24 3.5(12) . . . . ?
C100 N23 C81 O27 -176.6(11) . . . . ?
C100 N23 C80 N37 -82.4(14) . . . . ?
C100 N36 C94 N35 -4.3(13) . . . . ?
C100 N36 C94 O33 175.9(12) . . . . ?
C98 N34 C93 N35 79.3(12) . . . . ?
C98 N34 C92 N33 -3.3(12) . . . . ?
C98 N34 C92 O32 177.0(11) . . . . ?
C98 N25 C83 N26 8.1(11) . . . . ?
C98 N25 C83 O28 -172.9(10) . . . . ?
C98 N25 C82 N24 -89.4(12) . . . . ?
N8 C72 C71 N7 8.7(12) . . . . ?
N8 C72 C71 N22 -111.1(10) . . . . ?
C85 N28 C95 N31 118.6(9) . . . . ?
C85 N28 C95 C96 3.6(10) . . . . ?
C85 N28 C86 N29 -116.8(10) . . . . ?
C85 N27 C96 N32 -111.4(9) . . . . ?
C85 N27 C96 C95 -0.3(10) . . . . ?
C85 N27 C84 N26 115.5(10) . . . . ?
C8 N1 C9 C10 174.3(12) . . . . ?
C8 N1 C13 C12 -173.9(10) . . . . ?
C8 C5 C6 C7 177.7(9) . . . . ?
C8 C5 C4 C3 -177.4(10) . . . . ?
N21 C72 C71 N7 128.9(10) . . . . ?
N21 C72 C71 N22 9.1(12) . . . . ?
C56 N9 C57 O19 13.0(19) . . . . ?
C56 N9 C57 N10 -165.3(10) . . . . ?
C56 N9 C73 N20 -84.9(15) . . . . ?
C56 N9 C73 C74 162.4(11) . . . . ?
C56 N8 C55 O18 -11.3(18) . . . . ?
C56 N8 C55 N7 169.3(10) . . . . ?
C56 N8 C72 N21 75.6(16) . . . . ?
C56 N8 C72 C71 -172.0(10) . . . . ?
C43 C38 C39 C40 0.8(19) . . . . ?
C24 C23 C22 C21 0.3(15) . . . . ?
C24 C23 C26 N3 105.8(12) . . . . ?
C24 C25 C20 C19 -172.4(9) . . . . ?
C24 C25 C20 C21 2.3(15) . . . . ?
C55 N7 C71 N22 108.7(13) . . . . ?
C55 N7 C71 C72 -4.7(13) . . . . ?
C55 N7 C62 N15 -111.7(13) . . . . ?
C55 N8 C56 N9 122.4(11) . . . . ?
C55 N8 C72 N21 -123.2(14) . . . . ?
C55 N8 C72 C71 -10.8(13) . . . . ?
C47 C50 C51 C52 177.8(11) . . . . ?
C47 C50 C54 C53 -175.5(12) . . . . ?
C59 N11 C75 N18 112.1(13) . . . . ?
C59 N11 C75 C76 2.3(13) . . . . ?
C59 N11 C58 N10 -110.2(13) . . . . ?
C59 N12 C60 N13 123.8(14) . . . 5_565 ?
C59 N12 C76 N17 -115.6(12) . . . . ?
C59 N12 C76 C75 -2.4(13) . . . . ?
C29 C32 C36 C35 -174.3(12) . . . . ?
C29 C32 C33 C34 176.4(11) . . . . ?
C12 C11 C14 C15 -158.6(11) . . . . ?
C12 C11 C14 C18 17.2(18) . . . . ?
C12 C11 C10 C9 3.4(19) . . . . ?
C26 N3 C31 C30 -172.8(10) . . . . ?
C26 N3 C27 C28 171.3(11) . . . . ?
C26 C23 C22 C21 -174.3(9) . . . . ?
C26 C23 C24 C25 176.9(9) . . . . ?
C51 C50 C47 C46 -42.3(16) . . . . ?
C51 C50 C47 C48 138.8(11) . . . . ?
C51 C50 C54 C53 0.5(18) . . . . ?
C54 C50 C47 C46 133.5(12) . . . . ?
C54 C50 C47 C48 -45.3(17) . . . . ?
C54 C50 C51 C52 1.8(17) . . . . ?
C11 C12 C13 N1 -0.6(17) . . . . ?
C11 C14 C15 C16 174.7(11) . . . . ?
C11 C14 C18 C17 -175.0(13) . . . . ?
N20 C73 C74 N19 -0.4(12) . . . . ?
N20 C73 C74 N10 -120.7(10) . . . . ?
C94 N35 C93 N34 113.7(11) . . . . ?
C94 N35 C99 N24 -114.3(10) . . . . ?
C94 N35 C99 C100 -3.6(12) . . . . ?
C94 N36 C100 N23 116.4(11) . . . . ?
C94 N36 C100 C99 2.1(12) . . . . ?
C9 N1 C8 C5 129.1(11) . . . . ?
C9 N1 C13 C12 4.3(17) . . . . ?
C102 N37 C80 N23 79.1(13) . . . . ?
C102 N37 C79 O26 175.7(10) . . . . ?
C102 N37 C79 N38 -4.6(11) . . . . ?
C102 N30 C87 N29 -1.8(11) 7_565 . . . ?
C102 N30 C87 O30 172.6(10) 7_565 . . . ?
C102 N30 C88 N36 83.5(13) 7_565 . . 7_565 ?
C61 N14 C78 N15 122.4(12) . . . . ?
C61 N14 C78 C77 10.6(12) . . . . ?
C61 N14 C70 N22 -129.1(12) . . . . ?
C61 N13 C77 N16 -109.2(13) . . . . ?
C61 N13 C77 C78 4.1(13) . . . . ?
C92 N33 C97 N26 -118.0(9) . . . . ?
C92 N33 C97 C98 -5.2(11) . . . . ?
C92 N33 C91 N32 126.7(10) . . . . ?
C92 N34 C93 N35 -113.1(11) . . . . ?
C92 N34 C98 N25 111.8(10) . . . . ?
C92 N34 C98 C97 0.0(11) . . . . ?
C63 N16 C77 N13 124.3(13) . . . . ?
C63 N16 C77 C78 10.3(14) . . . . ?
C63 N15 C78 N14 -110.3(13) . . . . ?
C63 N15 C78 C77 1.0(14) . . . . ?
C63 N15 C62 N7 116.6(14) . . . . ?
C53 N6 C52 C51 4(2) . . . . ?
C39 C38 C43 C42 -1.3(18) . . . . ?
C65 N17 C76 N12 118.1(13) . . . . ?
C65 N17 C76 C75 4.3(14) . . . . ?
C65 N17 C64 N16 -127.4(14) . . . 5_565 ?
C65 N18 C75 N11 -112.9(13) . . . . ?
C65 N18 C75 C76 -3.9(14) . . . . ?
C65 N18 C66 N19 110.6(15) . . . . ?
C13 N1 C8 C5 -52.6(14) . . . . ?
C13 N1 C9 C10 -4.1(19) . . . . ?
C13 C12 C11 C14 174.8(10) . . . . ?
C13 C12 C11 C10 -3.2(17) . . . . ?
C84 N26 C83 N25 -158.1(9) . . . . ?
C84 N26 C83 O28 22.9(14) . . . . ?
C84 N26 C97 N33 -93.5(10) . . . . ?
C84 N26 C97 C98 154.1(8) . . . . ?
C84 N27 C96 N32 80.3(11) . . . . ?
C84 N27 C96 C95 -168.6(8) . . . . ?
C84 N27 C85 O29 -4.5(15) . . . . ?
C84 N27 C85 N28 170.9(8) . . . . ?
C67 N19 C74 N10 116.4(13) . . . . ?
C67 N19 C74 C73 3.7(13) . . . . ?
C67 N19 C66 N18 -108.6(15) . . . . ?
C67 N20 C73 N9 -116.1(13) . . . . ?
C67 N20 C73 C74 -3.2(13) . . . . ?
C67 N20 C68 N21 116.9(14) . . . . ?
C82 N24 C81 N23 -170.0(10) . . . . ?
C82 N24 C81 O27 10.2(17) . . . . ?
C82 N24 C99 N35 -79.8(12) . . . . ?
C82 N24 C99 C100 168.8(9) . . . . ?
C82 N25 C83 N26 161.9(9) . . . . ?
C82 N25 C83 O28 -19.1(16) . . . . ?
C82 N25 C98 N34 87.0(11) . . . . ?
C82 N25 C98 C97 -160.7(8) . . . . ?
N2 C17 C18 C14 2(3) . . . . ?
C88 N30 C87 N29 -163.5(9) . . . . ?
C88 N30 C87 O30 10.9(15) . . . . ?
C88 N36 C100 N23 -79.5(13) 7_565 . . . ?
C88 N36 C100 C99 166.2(10) 7_565 . . . ?
C88 N36 C94 N35 -169.1(10) 7_565 . . . ?
C88 N36 C94 O33 11.0(19) 7_565 . . . ?
C14 C11 C10 C9 -174.5(12) . . . . ?
C14 C15 C16 N2 -1(2) . . . . ?
C42 C41 C44 N5 105.8(12) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C77 N16 C63 O25 172.8(14) . . . . ?
C77 N16 C63 N15 -9.8(14) . . . . ?
C77 N13 C61 O21 -179.2(11) . . . . ?
C77 N13 C61 N14 2.5(13) . . . . ?
C36 C32 C29 C30 22.1(17) . . . . ?
C36 C32 C29 C28 -160.5(12) . . . . ?
C36 C32 C33 C34 0.9(18) . . . . ?
C33 C32 C29 C30 -153.2(11) . . . . ?
C33 C32 C29 C28 24.2(16) . . . . ?
C33 C32 C36 C35 1.2(19) . . . . ?
C44 N5 C45 C46 -171.8(10) . . . . ?
C44 N5 C49 C48 174.0(10) . . . . ?
C44 C41 C42 C43 -177.1(12) . . . . ?
C44 C41 C40 C39 176.5(12) . . . . ?
C57 N9 C56 N8 -115.4(12) . . . . ?
C57 N9 C73 N20 116.7(13) . . . . ?
C57 N9 C73 C74 4.0(13) . . . . ?
C57 N10 C74 N19 -115.9(13) . . . . ?
C57 N10 C74 C73 -3.3(13) . . . . ?
C57 N10 C58 N11 110.4(13) . . . . ?
C91 N33 C97 N26 84.5(11) . . . . ?
C91 N33 C97 C98 -162.7(9) . . . . ?
C91 N33 C92 N34 162.5(9) . . . . ?
C91 N33 C92 O32 -17.8(17) . . . . ?
C91 N32 C90 N31 -160.7(9) . . . . ?
C91 N32 C90 O31 18.7(16) . . . . ?
C91 N32 C96 C95 160.4(8) . . . . ?
C91 N32 C96 N27 -88.2(11) . . . . ?
C34 N4 C35 C36 1(2) . . . . ?
C60 N13 C61 O21 -15.6(19) 5_565 . . . ?
C60 N13 C61 N14 166.1(11) 5_565 . . . ?
C60 N13 C77 N16 87.9(15) 5_565 . . . ?
C60 N13 C77 C78 -158.8(11) 5_565 . . . ?
C60 N12 C76 N17 85.3(16) . . . . ?
C60 N12 C76 C75 -161.5(12) . . . . ?
C78 N14 C61 O21 173.1(11) . . . . ?
C78 N14 C61 N13 -8.5(13) . . . . ?
C78 N14 C70 N22 77.9(17) . . . . ?
C78 N15 C63 N16 5.2(14) . . . . ?
C78 N15 C63 O25 -177.3(13) . . . . ?
C78 N15 C62 N7 -84.4(16) . . . . ?
C10 C11 C14 C15 19.3(18) . . . . ?
C10 C11 C14 C18 -165.0(13) . . . . ?
C75 N11 C59 O20 175.6(11) . . . . ?
C75 N11 C59 N12 -4.1(14) . . . . ?
C75 N11 C58 N10 78.4(14) . . . . ?
C75 N18 C65 O24 -173.3(13) . . . . ?
C75 N18 C65 N17 6.8(15) . . . . ?
C75 N18 C66 N19 -90.2(16) . . . . ?
C72 N8 C56 N9 -78.4(14) . . . . ?
C72 N8 C55 O18 -172.4(11) . . . . ?
C72 N8 C55 N7 8.2(13) . . . . ?
C72 N21 C69 O22 -175.2(11) . . . . ?
C72 N21 C69 N22 8.9(14) . . . . ?
C72 N21 C68 N20 85.3(17) . . . . ?
C73 N9 C56 N8 87.8(14) . . . . ?
C73 N9 C57 O19 172.1(12) . . . . ?
C73 N9 C57 N10 -6.2(14) . . . . ?
C73 N20 C67 O23 -174.1(11) . . . . ?
C73 N20 C67 N19 5.7(14) . . . . ?
C73 N20 C68 N21 -77.4(18) . . . . ?
C71 N7 C55 O18 178.7(11) . . . . ?
C71 N7 C55 N8 -1.9(13) . . . . ?
C71 N7 C62 N15 75.6(16) . . . . ?
C71 N22 C69 O22 -178.4(11) . . . . ?
C71 N22 C69 N21 -2.5(13) . . . . ?
C71 N22 C70 N14 -83.9(16) . . . . ?
C17 N2 C16 C15 4(2) . . . . ?
C62 N7 C55 O18 5.1(18) . . . . ?
C62 N7 C55 N8 -175.5(10) . . . . ?
C62 N7 C71 N22 -77.9(15) . . . . ?
C62 N7 C71 C72 168.7(11) . . . . ?
C62 N15 C63 N16 166.1(12) . . . . ?
C62 N15 C63 O25 -16(2) . . . . ?
C62 N15 C78 N14 88.7(15) . . . . ?
C62 N15 C78 C77 -159.9(12) . . . . ?
C69 N22 C71 N7 -117.0(12) . . . . ?
C69 N22 C71 C72 -4.4(13) . . . . ?
C69 N22 C70 N14 122.5(13) . . . . ?
C69 N21 C72 N8 100.7(15) . . . . ?
C69 N21 C72 C71 -11.2(13) . . . . ?
C69 N21 C68 N20 -100.7(15) . . . . ?
C74 N19 C67 O23 173.9(11) . . . . ?
C74 N19 C67 N20 -5.9(14) . . . . ?
C74 N19 C66 N18 80.5(17) . . . . ?
C74 N10 C57 O19 -172.4(12) . . . . ?
C74 N10 C57 N9 5.8(13) . . . . ?
C74 N10 C58 N11 -90.2(14) . . . . ?
C70 N14 C61 O21 16.5(19) . . . . ?
C70 N14 C61 N13 -165.1(11) . . . . ?
C70 N14 C78 N15 -82.8(15) . . . . ?
C70 N14 C78 C77 165.4(12) . . . . ?
C70 N22 C71 N7 87.0(15) . . . . ?
C70 N22 C71 C72 -160.3(12) . . . . ?
C70 N22 C69 O22 -21.4(19) . . . . ?
C70 N22 C69 N21 154.5(11) . . . . ?
C15 C14 C18 C17 1(2) . . . . ?
C58 N11 C59 O20 3.4(19) . . . . ?
C58 N11 C59 N12 -176.2(10) . . . . ?
C58 N11 C75 N18 -75.7(15) . . . . ?
C58 N11 C75 C76 174.5(10) . . . . ?
C58 N10 C57 O19 -10.8(19) . . . . ?
C58 N10 C57 N9 167.5(11) . . . . ?
C58 N10 C74 N19 83.0(16) . . . . ?
C58 N10 C74 C73 -164.4(11) . . . . ?
C40 C41 C42 C43 -0.5(19) . . . . ?
C40 C41 C44 N5 -70.7(15) . . . . ?
C66 N19 C67 O23 1.8(19) . . . . ?
C66 N19 C67 N20 -178.1(12) . . . . ?
C66 N19 C74 N10 -71.7(17) . . . . ?
C66 N19 C74 C73 175.6(12) . . . . ?
C66 N18 C65 O24 -13(2) . . . . ?
C66 N18 C65 N17 167.2(12) . . . . ?
C66 N18 C75 N11 86.1(15) . . . . ?
C66 N18 C75 C76 -164.9(11) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C18 C14 C15 C16 -1.2(19) . . . . ?
C76 N17 C65 O24 173.2(12) . . . . ?
C76 N17 C65 N18 -6.9(15) . . . . ?
C76 N17 C64 N16 78.7(18) . . . 5_565 ?
C76 N12 C60 N13 -80.3(17) . . . 5_565 ?
C64 N16 C63 O25 20(2) 5_565 . . . ?
C64 N16 C63 N15 -162.4(12) 5_565 . . . ?
C64 N16 C77 N13 -85.1(16) 5_565 . . . ?
C64 N16 C77 C78 160.9(12) 5_565 . . . ?
C64 N17 C65 O24 16(2) . . . . ?
C64 N17 C65 N18 -164.1(12) . . . . ?
C64 N17 C76 N12 -85.8(16) . . . . ?
C64 N17 C76 C75 160.4(12) . . . . ?
C16 N2 C17 C18 -4(2) . . . . ?
C68 N21 C72 N8 -84.6(16) . . . . ?
C68 N21 C72 C71 163.5(12) . . . . ?
C68 N21 C69 O22 10.0(19) . . . . ?
C68 N21 C69 N22 -165.9(11) . . . . ?
C68 N20 C67 O23 -7(2) . . . . ?
C68 N20 C67 N19 173.2(12) . . . . ?
C68 N20 C73 N9 77.0(16) . . . . ?
C68 N20 C73 C74 -170.1(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.817 0.250 1034.0 148.7 ?
2 0.000 -0.287 0.750 1034.0 148.5 ?
3 0.189 0.337 0.686 54.7 23.2 ?
4 0.189 0.663 0.186 54.7 26.8 ?
5 0.183 0.139 0.414 8.9 0.0 ?
6 0.183 0.861 0.914 8.9 0.0 ?
7 0.311 0.163 0.314 54.7 25.3 ?
8 0.500 0.274 0.250 1034.0 148.7 ?
9 0.500 0.246 0.750 1034.0 148.5 ?
10 0.311 0.837 0.814 54.7 21.8 ?
11 0.317 0.361 0.586 8.9 0.7 ?
12 0.317 0.639 0.086 8.9 0.7 ?
13 0.689 0.163 0.186 54.7 26.8 ?
14 0.689 0.837 0.686 54.7 23.2 ?
15 0.683 0.361 0.914 8.9 0.0 ?
16 0.683 0.639 0.414 8.9 0.0 ?
17 0.811 0.337 0.814 54.7 21.8 ?
18 0.811 0.663 0.314 54.7 25.3 ?
19 0.817 0.139 0.086 8.9 0.7 ?
20 0.817 0.861 0.586 8.9 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT420_U3bcbpy3CB8_300K_B1 
;
PROBLEM: D-H Bond Without Acceptor O16 --H16A . Please Check
D-H Bond Without Acceptor O16 --H16B . Please Check
D-H Bond Without Acceptor O17 --H17B . Please Check
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with water molecules have been removed by the solvent-masking 
procedure in the Olex2 software package.
;

_vrf_PLAT910_U3bcbpy3CB8_300K_B1 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: These low angle reflections are probably missing due to the beam stop.
;

_vrf_PLAT972_U3bcbpy3CB8_300K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.79Ang From O7 -2.63 eA-3
RESPONSE: The residual electron density 1.79 angstrom from O7 is low and is
 not in a position indicative of any unassigned atoms.
;

_vrf_PLAT973_U3bcbpy3CB8_300K_B1 
;
PROBLEM: Check Calcd Positive Resid. Density on U1 1.80 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density 
close to the uranium at atoms. These are mainly caused by side-peaks arising 
from these heavy elements.
;

_vrf_PLAT975_U3bcbpy3CB8_300K_B1 
;
PROBLEM: Check Calcd Resid. Dens. 1.01Ang From O17 . 1.98 eA-3
Check Calcd Resid. Dens. 0.61Ang From O17 . 1.73 eA-3
RESPONSE: The residual electron density from O17 is low and is
 not in a position indicative of any unassigned atoms.
;

# end Validation Reply Form
