# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2351598'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF


_audit_creation_date             2023-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H69 N4 Si U, C4 H10 O'
_chemical_formula_sum            'C61 H79 N4 O Si U'
_chemical_formula_weight         1150.40
_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'
Si Si 0.0817 0.0704 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6457(3)
_cell_length_b                   14.4084(5)
_cell_length_c                   16.0175(5)
_cell_angle_alpha                99.122(3)
_cell_angle_beta                 96.481(3)
_cell_angle_gamma                92.891(2)
_cell_volume                     2630.32(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    20558
_cell_measurement_theta_min      2.1360
_cell_measurement_theta_max      29.3060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_min  0.74350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_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                8213
_reflns_number_total             9287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.606
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.057
_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)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1101
_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 C(H,H,H) groups
2.a Riding coordinates:
 C56(H56A,H56B,H56C)
2.b Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51)
2.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C59(H59A,
 H59B), C60(H60A,H60B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
2.e Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C61(H61A,H61B,
 H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.30351(2) 0.23037(2) 0.27271(2) 0.02046(8) Uani 1 1 d . . . . .
Si1 Si 0.44271(14) 0.02456(11) 0.17473(10) 0.0345(4) Uani 1 1 d . . . . .
N1 N 0.1961(3) 0.2511(3) 0.1459(3) 0.0239(9) Uani 1 1 d . . . . .
N2 N 0.2171(3) 0.1437(3) 0.3603(3) 0.0241(9) Uani 1 1 d . . . . .
N3 N 0.4756(3) 0.3225(3) 0.3235(3) 0.0218(9) Uani 1 1 d . . . . .
N4 N 0.3810(3) 0.1210(3) 0.2194(3) 0.0256(9) Uani 1 1 d . . . . .
C1 C 0.1034(4) 0.3517(4) 0.2810(3) 0.0261(11) Uani 1 1 d . . . . .
C2 C 0.1070(4) 0.3131(3) 0.3558(3) 0.0243(11) Uani 1 1 d . . . . .
H2 H 0.043975 0.272507 0.364252 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2039(4) 0.3341(3) 0.4194(3) 0.0245(11) Uani 1 1 d . . . . .
C4 C 0.2926(4) 0.3963(3) 0.4081(3) 0.0229(10) Uani 1 1 d . . . . .
H4 H 0.355813 0.413382 0.451732 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2905(4) 0.4350(3) 0.3321(3) 0.0237(11) Uani 1 1 d . . . . .
C6 C 0.1966(4) 0.4141(3) 0.2705(3) 0.0231(10) Uani 1 1 d . . . . .
H6 H 0.194258 0.441677 0.220311 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0272(4) 0.3076(3) 0.2057(3) 0.0218(10) Uani 1 1 d . . . . .
C8 C 0.0747(5) 0.2546(4) 0.1382(4) 0.0389(14) Uani 1 1 d . . . . .
C9 C -0.0022(5) 0.2035(4) 0.0714(4) 0.0353(13) Uani 1 1 d . . . . .
H9 H 0.028266 0.165838 0.025954 0.042 Uiso 1 1 calc R U . . .
C10 C -0.1217(5) 0.2060(5) 0.0692(4) 0.0481(16) Uani 1 1 d . . . . .
H10 H -0.171156 0.171170 0.022200 0.058 Uiso 1 1 calc R U . . .
C11 C -0.1694(5) 0.2592(5) 0.1354(4) 0.0516(18) Uani 1 1 d . . . . .
H11 H -0.251001 0.261777 0.133823 0.062 Uiso 1 1 calc R U . . .
C12 C -0.0963(5) 0.3079(4) 0.2031(4) 0.0381(14) Uani 1 1 d . . . . .
H12 H -0.128236 0.342720 0.249345 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2550(4) 0.2707(3) 0.0712(3) 0.0244(11) Uani 1 1 d . . . . .
C14 C 0.3782(4) 0.3129(4) 0.1064(3) 0.0299(12) Uani 1 1 d . . . . .
H14A H 0.373377 0.371036 0.147704 0.036 Uiso 1 1 calc R U . . .
H14B H 0.419385 0.267491 0.137075 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2657(5) 0.1821(4) 0.0050(3) 0.0344(13) Uani 1 1 d . . . . .
H15A H 0.305713 0.134505 0.033544 0.041 Uiso 1 1 calc R U . . .
H15B H 0.187449 0.154580 -0.019988 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1958(4) 0.3444(4) 0.0247(3) 0.0298(12) Uani 1 1 d . . . . .
H16A H 0.116421 0.319495 -0.000118 0.036 Uiso 1 1 calc R U . . .
H16B H 0.189646 0.402216 0.066136 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2635(5) 0.3688(4) -0.0457(3) 0.0340(13) Uani 1 1 d . . . . .
H17 H 0.222659 0.416649 -0.074449 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4469(5) 0.3361(4) 0.0362(3) 0.0370(13) Uani 1 1 d . . . . .
H18 H 0.526535 0.362532 0.061552 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3341(6) 0.2069(4) -0.0663(4) 0.0414(15) Uani 1 1 d . . . . .
H19 H 0.339721 0.148905 -0.108659 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2700(5) 0.2806(4) -0.1106(4) 0.0412(14) Uani 1 1 d . . . . .
H20A H 0.312040 0.296343 -0.157503 0.049 Uiso 1 1 calc R U . . .
H20B H 0.190945 0.254620 -0.135134 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3848(5) 0.4093(4) -0.0085(4) 0.0393(14) Uani 1 1 d . . . . .
H21A H 0.380437 0.467510 0.032774 0.047 Uiso 1 1 calc R U . . .
H21B H 0.428315 0.425346 -0.054516 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4554(5) 0.2484(5) -0.0281(4) 0.0451(15) Uani 1 1 d . . . . .
H22A H 0.497172 0.201341 0.000048 0.054 Uiso 1 1 calc R U . . .
H22B H 0.499361 0.264287 -0.073926 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2256(4) 0.2709(4) 0.4834(3) 0.0281(11) Uani 1 1 d . . . . .
C24 C 0.2370(4) 0.1750(4) 0.4502(3) 0.0260(11) Uani 1 1 d . . . . .
C25 C 0.2756(4) 0.1172(4) 0.5091(4) 0.0331(12) Uani 1 1 d . . . . .
H25 H 0.287402 0.052960 0.489692 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2965(5) 0.1530(4) 0.5949(4) 0.0391(14) Uani 1 1 d . . . . .
H26 H 0.319936 0.111851 0.633497 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2849(6) 0.2452(5) 0.6263(4) 0.0450(16) Uani 1 1 d . . . . .
H27 H 0.299561 0.267792 0.685803 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2514(5) 0.3054(4) 0.5700(3) 0.0374(13) Uani 1 1 d . . . . .
H28 H 0.246006 0.370399 0.590619 0.045 Uiso 1 1 calc R U . . .
C29 C 0.1346(4) 0.0593(3) 0.3302(3) 0.0263(11) Uani 1 1 d . . . . .
C30 C 0.0360(4) 0.0540(4) 0.3864(3) 0.0308(12) Uani 1 1 d . . . . .
H30A H 0.069056 0.046195 0.444353 0.037 Uiso 1 1 calc R U . . .
H30B H -0.003165 0.113669 0.391013 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1930(5) -0.0351(4) 0.3226(4) 0.0334(13) Uani 1 1 d . . . . .
H31A H 0.254493 -0.033798 0.284823 0.040 Uiso 1 1 calc R U . . .
H31B H 0.229562 -0.043579 0.379502 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0786(5) 0.0682(4) 0.2408(3) 0.0341(13) Uani 1 1 d . . . . .
H32A H 0.039483 0.127825 0.243714 0.041 Uiso 1 1 calc R U . . .
H32B H 0.139831 0.070987 0.203006 0.041 Uiso 1 1 calc R U . . .
C33 C -0.0092(5) -0.0137(4) 0.2028(4) 0.0425(15) Uani 1 1 d . . . . .
H33 H -0.043607 -0.004879 0.144709 0.051 Uiso 1 1 calc R U . . .
C34 C -0.0519(5) -0.0277(4) 0.3494(4) 0.0385(14) Uani 1 1 d . . . . .
H34 H -0.114514 -0.029411 0.387113 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1042(5) -0.1183(4) 0.2865(4) 0.0420(15) Uani 1 1 d . . . . .
H35 H 0.143852 -0.178516 0.283028 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0503(5) -0.1068(4) 0.1968(4) 0.0462(15) Uani 1 1 d . . . . .
H36A H 0.111316 -0.106483 0.158529 0.055 Uiso 1 1 calc R U . . .
H36B H -0.007062 -0.160203 0.173077 0.055 Uiso 1 1 calc R U . . .
C37 C -0.1048(5) -0.0166(4) 0.2608(4) 0.0433(15) Uani 1 1 d . . . . .
H37A H -0.145517 0.042266 0.263712 0.052 Uiso 1 1 calc R U . . .
H37B H -0.162058 -0.070155 0.237176 0.052 Uiso 1 1 calc R U . . .
C38 C 0.0096(5) -0.1207(4) 0.3445(5) 0.0456(15) Uani 1 1 d . . . . .
H38A H 0.043988 -0.128438 0.402213 0.055 Uiso 1 1 calc R U . . .
H38B H -0.047143 -0.174817 0.321926 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4009(4) 0.4743(3) 0.3080(3) 0.0239(11) Uani 1 1 d . . . . .
C40 C 0.4917(4) 0.4141(4) 0.3026(3) 0.0244(11) Uani 1 1 d . . . . .
C41 C 0.5902(4) 0.4470(4) 0.2688(3) 0.0307(12) Uani 1 1 d . . . . .
H41 H 0.653882 0.408577 0.263992 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5957(5) 0.5338(4) 0.2428(4) 0.0371(13) Uani 1 1 d . . . . .
H42 H 0.663941 0.554777 0.221882 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5034(5) 0.5910(4) 0.2465(4) 0.0365(13) Uani 1 1 d . . . . .
H43 H 0.507495 0.650056 0.227314 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4061(5) 0.5608(4) 0.2784(4) 0.0316(12) Uani 1 1 d . . . . .
H44 H 0.341769 0.598779 0.280523 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5720(4) 0.2901(3) 0.3807(3) 0.0233(11) Uani 1 1 d . . . . .
C46 C 0.5177(4) 0.2135(4) 0.4234(4) 0.0299(12) Uani 1 1 d . . . . .
H46A H 0.480537 0.161674 0.379110 0.036 Uiso 1 1 calc R U . . .
H46B H 0.457081 0.240271 0.456792 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6664(4) 0.2456(4) 0.3309(3) 0.0306(12) Uani 1 1 d . . . . .
H47A H 0.702565 0.292950 0.301680 0.037 Uiso 1 1 calc R U . . .
H47B H 0.631046 0.192525 0.287077 0.037 Uiso 1 1 calc R U . . .
C48 C 0.6273(4) 0.3693(4) 0.4511(3) 0.0301(12) Uani 1 1 d . . . . .
H48A H 0.566724 0.396995 0.483900 0.036 Uiso 1 1 calc R U . . .
H48B H 0.663879 0.419463 0.425201 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7190(5) 0.3315(4) 0.5112(4) 0.0386(14) Uani 1 1 d . . . . .
H49 H 0.754330 0.384251 0.556595 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6099(5) 0.1741(4) 0.4829(4) 0.0367(14) Uani 1 1 d . . . . .
H50 H 0.572410 0.123815 0.509204 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7604(5) 0.2093(4) 0.3920(4) 0.0377(14) Uani 1 1 d . . . . .
H51 H 0.822180 0.182173 0.358830 0.045 Uiso 1 1 calc R U . . .
C52 C 0.8134(5) 0.2908(4) 0.4595(4) 0.0439(15) Uani 1 1 d . . . . .
H52A H 0.848554 0.340238 0.432012 0.053 Uiso 1 1 calc R U . . .
H52B H 0.875061 0.268584 0.497753 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6623(5) 0.2542(4) 0.5528(4) 0.0412(15) Uani 1 1 d . . . . .
H53A H 0.721151 0.230341 0.592175 0.049 Uiso 1 1 calc R U . . .
H53B H 0.601173 0.280442 0.585886 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7045(5) 0.1331(4) 0.4329(4) 0.0424(15) Uani 1 1 d . . . . .
H54A H 0.763674 0.108612 0.471575 0.051 Uiso 1 1 calc R U . . .
H54B H 0.670727 0.080154 0.388330 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3337(5) -0.0524(4) 0.0948(4) 0.0449(15) Uani 1 1 d . . . . .
H55A H 0.282608 -0.088359 0.124553 0.067 Uiso 1 1 calc R U . . .
H55B H 0.374027 -0.096072 0.056721 0.067 Uiso 1 1 calc R U . . .
H55C H 0.287481 -0.013094 0.061295 0.067 Uiso 1 1 calc R U . . .
C56 C 0.4981(7) -0.0488(5) 0.2556(4) 0.0598(19) Uani 1 1 d . . . . .
H56A H 0.582048 -0.035839 0.269768 0.090 Uiso 1 1 d R U . . .
H56B H 0.480788 -0.115689 0.232098 0.090 Uiso 1 1 d R U . . .
H56C H 0.460318 -0.033059 0.307218 0.090 Uiso 1 1 d R U . . .
C57 C 0.5684(5) 0.0587(5) 0.1209(4) 0.0496(16) Uani 1 1 d . . . . .
H57A H 0.543409 0.099411 0.079679 0.074 Uiso 1 1 calc R U . . .
H57B H 0.598328 0.001937 0.091140 0.074 Uiso 1 1 calc R U . . .
H57C H 0.629394 0.092708 0.163478 0.074 Uiso 1 1 calc R U . . .
O1 O 0.1131(6) 0.6188(4) 0.1978(5) 0.089(2) Uani 1 1 d . . . . .
C58 C 0.2406(13) 0.6568(10) 0.1004(8) 0.135(5) Uani 1 1 d . . . . .
H58A H 0.244215 0.666849 0.041652 0.202 Uiso 1 1 calc R U . . .
H58B H 0.293122 0.608617 0.113549 0.202 Uiso 1 1 calc R U . . .
H58C H 0.263948 0.715952 0.139514 0.202 Uiso 1 1 calc R U . . .
C59 C 0.1213(11) 0.6254(7) 0.1103(8) 0.115(5) Uani 1 1 d . . . . .
H59A H 0.066981 0.670717 0.091433 0.138 Uiso 1 1 calc R U . . .
H59B H 0.099696 0.563109 0.074412 0.138 Uiso 1 1 calc R U . . .
C60 C 0.0016(10) 0.5922(7) 0.2154(9) 0.116(5) Uani 1 1 d . . . . .
H60A H -0.021733 0.527226 0.185673 0.139 Uiso 1 1 calc R U . . .
H60B H -0.054448 0.634691 0.193646 0.139 Uiso 1 1 calc R U . . .
C61 C -0.0013(10) 0.5964(8) 0.3074(11) 0.134(5) Uani 1 1 d . . . . .
H61A H -0.080844 0.581997 0.318256 0.201 Uiso 1 1 calc R U . . .
H61B H 0.025994 0.659733 0.337167 0.201 Uiso 1 1 calc R U . . .
H61C H 0.049042 0.550231 0.328006 0.201 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 N1 2.332(4) . ?
U1 N2 2.300(4) . ?
U1 N3 2.337(4) . ?
U1 N4 1.979(4) . ?
U1 C1 2.985(4) . ?
U1 C2 2.982(5) . ?
U1 C3 2.962(5) . ?
U1 C4 2.980(4) . ?
U1 C5 2.968(4) . ?
U1 C6 2.984(4) . ?
Si1 N4 1.692(4) . ?
Si1 C55 1.877(6) . ?
Si1 C56 1.878(7) . ?
Si1 C57 1.864(6) . ?
N1 C8 1.410(7) . ?
N1 C13 1.501(6) . ?
N2 C24 1.427(6) . ?
N2 C29 1.491(6) . ?
N3 C40 1.422(6) . ?
N3 C45 1.508(6) . ?
C1 C2 1.396(7) . ?
C1 C6 1.416(7) . ?
C1 C7 1.450(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(7) . ?
C3 C4 1.380(7) . ?
C3 C23 1.485(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(7) . ?
C5 C6 1.374(7) . ?
C5 C39 1.494(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(8) . ?
C7 C12 1.434(7) . ?
C8 C9 1.398(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.538(7) . ?
C13 C15 1.544(7) . ?
C13 C16 1.538(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.521(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.539(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(7) . ?
C17 H17 1.0000 . ?
C17 C20 1.520(8) . ?
C17 C21 1.518(8) . ?
C18 H18 1.0000 . ?
C18 C21 1.532(8) . ?
C18 C22 1.513(8) . ?
C19 H19 1.0000 . ?
C19 C20 1.545(8) . ?
C19 C22 1.526(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.418(7) . ?
C23 C28 1.391(7) . ?
C24 C25 1.407(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.543(7) . ?
C29 C31 1.545(7) . ?
C29 C32 1.531(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.519(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.537(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(8) . ?
C33 H33 1.0000 . ?
C33 C36 1.536(8) . ?
C33 C37 1.532(9) . ?
C34 H34 1.0000 . ?
C34 C37 1.518(8) . ?
C34 C38 1.546(8) . ?
C35 H35 1.0000 . ?
C35 C36 1.538(9) . ?
C35 C38 1.522(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.402(7) . ?
C39 C44 1.402(7) . ?
C40 C41 1.414(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.533(7) . ?
C45 C47 1.537(7) . ?
C45 C48 1.530(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.544(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.551(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.535(7) . ?
C49 H49 1.0000 . ?
C49 C52 1.535(8) . ?
C49 C53 1.543(9) . ?
C50 H50 1.0000 . ?
C50 C53 1.523(8) . ?
C50 C54 1.523(8) . ?
C51 H51 1.0000 . ?
C51 C52 1.517(9) . ?
C51 C54 1.520(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9801 . ?
C56 H56B 0.9798 . ?
C56 H56C 0.9801 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 C59 1.433(13) . ?
O1 C60 1.407(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.473(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.469(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N1 U1 N3 120.26(14) . . ?
N1 U1 C1 61.21(14) . . ?
N1 U1 C2 85.00(13) . . ?
N1 U1 C3 109.70(13) . . ?
N1 U1 C4 110.50(13) . . ?
N1 U1 C5 87.25(14) . . ?
N1 U1 C6 62.91(14) . . ?
N2 U1 N1 118.16(14) . . ?
N2 U1 N3 120.14(14) . . ?
N2 U1 C1 87.39(14) . . ?
N2 U1 C2 63.02(13) . . ?
N2 U1 C3 62.15(14) . . ?
N2 U1 C4 86.15(14) . . ?
N2 U1 C5 110.50(14) . . ?
N2 U1 C6 110.91(13) . . ?
N3 U1 C1 109.54(14) . . ?
N3 U1 C2 110.27(13) . . ?
N3 U1 C3 86.81(14) . . ?
N3 U1 C4 62.59(13) . . ?
N3 U1 C5 61.48(13) . . ?
N3 U1 C6 85.13(13) . . ?
N4 U1 N1 94.44(15) . . ?
N4 U1 N2 92.78(16) . . ?
N4 U1 N3 94.77(15) . . ?
N4 U1 C1 151.74(15) . . ?
N4 U1 C2 151.35(15) . . ?
N4 U1 C3 151.05(15) . . ?
N4 U1 C4 152.25(15) . . ?
N4 U1 C5 152.61(15) . . ?
N4 U1 C6 152.70(15) . . ?
C2 U1 C1 27.06(13) . . ?
C2 U1 C6 47.94(13) . . ?
C3 U1 C1 48.50(13) . . ?
C3 U1 C2 27.60(13) . . ?
C3 U1 C4 26.84(13) . . ?
C3 U1 C5 48.35(13) . . ?
C3 U1 C6 56.24(14) . . ?
C4 U1 C1 55.98(13) . . ?
C4 U1 C2 47.75(13) . . ?
C4 U1 C6 47.72(13) . . ?
C5 U1 C1 48.06(13) . . ?
C5 U1 C2 56.04(14) . . ?
C5 U1 C4 27.52(13) . . ?
C5 U1 C6 26.68(13) . . ?
C6 U1 C1 27.45(13) . . ?
N4 Si1 C55 110.1(2) . . ?
N4 Si1 C56 112.2(3) . . ?
N4 Si1 C57 110.9(3) . . ?
C55 Si1 C56 107.2(3) . . ?
C57 Si1 C55 109.2(3) . . ?
C57 Si1 C56 107.1(3) . . ?
C8 N1 U1 121.9(3) . . ?
C8 N1 C13 116.9(4) . . ?
C13 N1 U1 121.0(3) . . ?
C24 N2 U1 118.6(3) . . ?
C24 N2 C29 116.5(4) . . ?
C29 N2 U1 124.8(3) . . ?
C40 N3 U1 120.1(3) . . ?
C40 N3 C45 117.1(4) . . ?
C45 N3 U1 122.7(3) . . ?
Si1 N4 U1 177.6(3) . . ?
C2 C1 U1 76.4(3) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 C7 120.0(5) . . ?
C6 C1 U1 76.3(3) . . ?
C6 C1 C7 118.2(5) . . ?
C7 C1 U1 101.3(3) . . ?
U1 C2 H2 119.2 . . ?
C1 C2 U1 76.6(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 U1 75.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 U1 77.0(3) . . ?
C2 C3 C23 119.5(5) . . ?
C4 C3 U1 77.3(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C23 119.0(4) . . ?
C23 C3 U1 101.0(3) . . ?
U1 C4 H4 119.7 . . ?
C3 C4 U1 75.8(3) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 U1 75.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 U1 76.7(3) . . ?
C4 C5 C39 119.4(4) . . ?
C6 C5 U1 77.3(3) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 C39 118.5(4) . . ?
C39 C5 U1 101.3(3) . . ?
U1 C6 H6 118.9 . . ?
C1 C6 U1 76.3(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 U1 76.0(3) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 119.2(5) . . ?
C8 C7 C12 119.2(5) . . ?
C12 C7 C1 121.1(5) . . ?
C7 C8 N1 117.5(5) . . ?
C9 C8 N1 124.7(6) . . ?
C9 C8 C7 117.7(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(6) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.7(6) . . ?
C11 C12 H12 119.2 . . ?
N1 C13 C14 107.1(4) . . ?
N1 C13 C15 113.9(4) . . ?
N1 C13 C16 112.7(4) . . ?
C14 C13 C15 107.8(4) . . ?
C14 C13 C16 106.6(4) . . ?
C16 C13 C15 108.3(4) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C18 C14 C13 112.1(4) . . ?
C18 C14 H14A 109.2 . . ?
C18 C14 H14B 109.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C19 C15 C13 110.8(5) . . ?
C19 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C13 111.2(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17 109.1 . . ?
C20 C17 C16 109.4(5) . . ?
C20 C17 H17 109.1 . . ?
C21 C17 C16 110.2(4) . . ?
C21 C17 H17 109.1 . . ?
C21 C17 C20 110.0(5) . . ?
C14 C18 H18 109.5 . . ?
C14 C18 C21 108.7(4) . . ?
C21 C18 H18 109.5 . . ?
C22 C18 C14 110.3(5) . . ?
C22 C18 H18 109.5 . . ?
C22 C18 C21 109.3(5) . . ?
C15 C19 H19 109.7 . . ?
C15 C19 C20 108.8(5) . . ?
C20 C19 H19 109.7 . . ?
C22 C19 C15 109.7(5) . . ?
C22 C19 H19 109.7 . . ?
C22 C19 C20 109.2(5) . . ?
C17 C20 C19 109.1(5) . . ?
C17 C20 H20A 109.9 . . ?
C17 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C17 C21 C18 109.0(5) . . ?
C17 C21 H21A 109.9 . . ?
C17 C21 H21B 109.9 . . ?
C18 C21 H21A 109.9 . . ?
C18 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C18 C22 C19 109.8(5) . . ?
C18 C22 H22A 109.7 . . ?
C18 C22 H22B 109.7 . . ?
C19 C22 H22A 109.7 . . ?
C19 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C3 115.9(4) . . ?
C28 C23 C3 122.1(5) . . ?
C28 C23 C24 121.3(5) . . ?
C23 C24 N2 119.6(5) . . ?
C25 C24 N2 123.6(5) . . ?
C25 C24 C23 116.7(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.5(5) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
N2 C29 C30 112.7(4) . . ?
N2 C29 C31 113.8(4) . . ?
N2 C29 C32 107.1(4) . . ?
C30 C29 C31 108.4(4) . . ?
C32 C29 C30 107.2(4) . . ?
C32 C29 C31 107.2(4) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C34 C30 C29 111.2(4) . . ?
C34 C30 H30A 109.4 . . ?
C34 C30 H30B 109.4 . . ?
C29 C31 H31A 109.4 . . ?
C29 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C35 C31 C29 111.0(4) . . ?
C35 C31 H31A 109.4 . . ?
C35 C31 H31B 109.4 . . ?
C29 C32 H32A 109.1 . . ?
C29 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C29 112.5(5) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33 109.7 . . ?
C32 C33 C36 109.8(5) . . ?
C32 C33 C37 108.9(5) . . ?
C36 C33 H33 109.7 . . ?
C37 C33 H33 109.7 . . ?
C37 C33 C36 109.0(5) . . ?
C30 C34 H34 109.4 . . ?
C30 C34 C38 108.9(4) . . ?
C37 C34 C30 110.3(5) . . ?
C37 C34 H34 109.4 . . ?
C37 C34 C38 109.5(5) . . ?
C38 C34 H34 109.4 . . ?
C31 C35 H35 109.4 . . ?
C31 C35 C36 109.4(5) . . ?
C36 C35 H35 109.4 . . ?
C38 C35 C31 109.6(5) . . ?
C38 C35 H35 109.4 . . ?
C38 C35 C36 109.6(5) . . ?
C33 C36 C35 108.9(5) . . ?
C33 C36 H36A 109.9 . . ?
C33 C36 H36B 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C33 C37 H37A 109.8 . . ?
C33 C37 H37B 109.8 . . ?
C34 C37 C33 109.5(5) . . ?
C34 C37 H37A 109.8 . . ?
C34 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C34 C38 H38A 109.8 . . ?
C34 C38 H38B 109.8 . . ?
C35 C38 C34 109.3(5) . . ?
C35 C38 H38A 109.8 . . ?
C35 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C5 116.7(4) . . ?
C44 C39 C5 120.8(4) . . ?
C44 C39 C40 121.6(5) . . ?
C39 C40 N3 119.0(4) . . ?
C39 C40 C41 116.4(5) . . ?
C41 C40 N3 124.3(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.9(5) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.5(5) . . ?
C43 C44 H44 119.8 . . ?
N3 C45 C46 106.8(4) . . ?
N3 C45 C47 112.5(4) . . ?
N3 C45 C48 112.5(4) . . ?
C46 C45 C47 107.4(4) . . ?
C48 C45 C46 107.8(4) . . ?
C48 C45 C47 109.6(4) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C50 111.1(4) . . ?
H46A C46 H46B 108.0 . . ?
C50 C46 H46A 109.4 . . ?
C50 C46 H46B 109.4 . . ?
C45 C47 H47A 109.6 . . ?
C45 C47 H47B 109.6 . . ?
C45 C47 C51 110.5(4) . . ?
H47A C47 H47B 108.1 . . ?
C51 C47 H47A 109.6 . . ?
C51 C47 H47B 109.6 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 C49 110.6(4) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49 109.5 . . ?
C48 C49 C52 108.7(5) . . ?
C48 C49 C53 109.8(5) . . ?
C52 C49 H49 109.5 . . ?
C52 C49 C53 110.0(5) . . ?
C53 C49 H49 109.5 . . ?
C46 C50 H50 109.4 . . ?
C53 C50 C46 108.5(5) . . ?
C53 C50 H50 109.4 . . ?
C54 C50 C46 110.3(5) . . ?
C54 C50 H50 109.4 . . ?
C54 C50 C53 109.8(5) . . ?
C47 C51 H51 109.4 . . ?
C52 C51 C47 109.2(5) . . ?
C52 C51 H51 109.4 . . ?
C52 C51 C54 110.5(5) . . ?
C54 C51 C47 108.8(5) . . ?
C54 C51 H51 109.4 . . ?
C49 C52 H52A 109.8 . . ?
C49 C52 H52B 109.8 . . ?
C51 C52 C49 109.5(5) . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C49 C53 H53A 109.9 . . ?
C49 C53 H53B 109.9 . . ?
C50 C53 C49 108.8(5) . . ?
C50 C53 H53A 109.9 . . ?
C50 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C50 C54 H54A 109.8 . . ?
C50 C54 H54B 109.8 . . ?
C51 C54 C50 109.4(5) . . ?
C51 C54 H54A 109.8 . . ?
C51 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
Si1 C55 H55A 109.5 . . ?
Si1 C55 H55B 109.5 . . ?
Si1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 O1 C59 114.8(9) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
O1 C59 C58 109.7(9) . . ?
O1 C59 H59A 109.7 . . ?
O1 C59 H59B 109.7 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
O1 C60 H60A 109.4 . . ?
O1 C60 H60B 109.4 . . ?
O1 C60 C61 111.1(10) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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 N1 C8 C7 43.2(6) . . . . ?
U1 N1 C8 C9 -131.8(5) . . . . ?
U1 N1 C13 C14 -23.0(5) . . . . ?
U1 N1 C13 C15 96.1(4) . . . . ?
U1 N1 C13 C16 -139.9(3) . . . . ?
U1 N2 C24 C23 47.7(5) . . . . ?
U1 N2 C24 C25 -127.8(4) . . . . ?
U1 N2 C29 C30 -142.6(3) . . . . ?
U1 N2 C29 C31 93.4(5) . . . . ?
U1 N2 C29 C32 -24.9(5) . . . . ?
U1 N3 C40 C39 44.6(6) . . . . ?
U1 N3 C40 C41 -129.4(4) . . . . ?
U1 N3 C45 C46 -21.7(5) . . . . ?
U1 N3 C45 C47 95.8(4) . . . . ?
U1 N3 C45 C48 -139.9(3) . . . . ?
U1 C1 C2 C3 63.9(4) . . . . ?
U1 C1 C6 C5 -64.3(4) . . . . ?
U1 C1 C7 C8 -23.9(5) . . . . ?
U1 C1 C7 C12 148.7(4) . . . . ?
U1 C2 C3 C4 67.2(4) . . . . ?
U1 C2 C3 C23 -95.4(4) . . . . ?
U1 C3 C4 C5 63.6(4) . . . . ?
U1 C3 C23 C24 -24.5(5) . . . . ?
U1 C3 C23 C28 145.7(4) . . . . ?
U1 C4 C5 C6 66.7(4) . . . . ?
U1 C4 C5 C39 -95.7(4) . . . . ?
U1 C5 C6 C1 64.4(4) . . . . ?
U1 C5 C39 C40 -26.1(5) . . . . ?
U1 C5 C39 C44 143.5(4) . . . . ?
N1 C8 C9 C10 176.7(6) . . . . ?
N1 C13 C14 C18 -179.9(4) . . . . ?
N1 C13 C15 C19 -176.2(4) . . . . ?
N1 C13 C16 C17 175.1(4) . . . . ?
N2 C24 C25 C26 178.0(5) . . . . ?
N2 C29 C30 C34 175.0(4) . . . . ?
N2 C29 C31 C35 -176.8(5) . . . . ?
N2 C29 C32 C33 -179.4(4) . . . . ?
N3 C40 C41 C42 174.1(5) . . . . ?
N3 C45 C46 C50 179.2(4) . . . . ?
N3 C45 C47 C51 -177.3(4) . . . . ?
N3 C45 C48 C49 176.1(4) . . . . ?
C1 C2 C3 U1 -64.5(4) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C23 -159.9(4) . . . . ?
C1 C7 C8 N1 -3.2(7) . . . . ?
C1 C7 C8 C9 172.2(5) . . . . ?
C1 C7 C12 C11 -173.9(6) . . . . ?
C2 C1 C6 U1 65.6(4) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C1 C7 C8 -104.5(6) . . . . ?
C2 C1 C7 C12 68.0(6) . . . . ?
C2 C3 C4 U1 -67.0(4) . . . . ?
C2 C3 C4 C5 -3.4(7) . . . . ?
C2 C3 C23 C24 56.7(6) . . . . ?
C2 C3 C23 C28 -133.1(5) . . . . ?
C3 C4 C5 U1 -63.6(4) . . . . ?
C3 C4 C5 C6 3.1(7) . . . . ?
C3 C4 C5 C39 -159.3(4) . . . . ?
C3 C23 C24 N2 -5.6(7) . . . . ?
C3 C23 C24 C25 170.2(4) . . . . ?
C3 C23 C28 C27 -172.1(5) . . . . ?
C4 C3 C23 C24 -106.0(5) . . . . ?
C4 C3 C23 C28 64.2(7) . . . . ?
C4 C5 C6 U1 -66.4(4) . . . . ?
C4 C5 C6 C1 -2.0(7) . . . . ?
C4 C5 C39 C40 54.9(6) . . . . ?
C4 C5 C39 C44 -135.5(5) . . . . ?
C5 C39 C40 N3 -2.7(7) . . . . ?
C5 C39 C40 C41 171.8(4) . . . . ?
C5 C39 C44 C43 -171.9(5) . . . . ?
C6 C1 C2 U1 -65.5(4) . . . . ?
C6 C1 C2 C3 -1.7(7) . . . . ?
C6 C1 C7 C8 56.4(6) . . . . ?
C6 C1 C7 C12 -131.0(5) . . . . ?
C6 C5 C39 C40 -107.7(5) . . . . ?
C6 C5 C39 C44 61.9(6) . . . . ?
C7 C1 C2 U1 95.3(4) . . . . ?
C7 C1 C2 C3 159.1(4) . . . . ?
C7 C1 C6 U1 -95.6(4) . . . . ?
C7 C1 C6 C5 -159.8(4) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C8 N1 C13 C14 151.3(5) . . . . ?
C8 N1 C13 C15 -89.5(5) . . . . ?
C8 N1 C13 C16 34.4(6) . . . . ?
C8 C7 C12 C11 -1.4(8) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C7 2.0(10) . . . . ?
C12 C7 C8 N1 -175.9(5) . . . . ?
C12 C7 C8 C9 -0.5(8) . . . . ?
C13 N1 C8 C7 -131.1(5) . . . . ?
C13 N1 C8 C9 53.9(7) . . . . ?
C13 C14 C18 C21 61.1(6) . . . . ?
C13 C14 C18 C22 -58.7(6) . . . . ?
C13 C15 C19 C20 -59.6(6) . . . . ?
C13 C15 C19 C22 59.8(6) . . . . ?
C13 C16 C17 C20 60.7(6) . . . . ?
C13 C16 C17 C21 -60.4(6) . . . . ?
C14 C13 C15 C19 -57.4(6) . . . . ?
C14 C13 C16 C17 57.8(5) . . . . ?
C14 C18 C21 C17 -59.6(6) . . . . ?
C14 C18 C22 C19 58.7(6) . . . . ?
C15 C13 C14 C18 57.1(6) . . . . ?
C15 C13 C16 C17 -57.9(6) . . . . ?
C15 C19 C20 C17 60.7(6) . . . . ?
C15 C19 C22 C18 -59.4(6) . . . . ?
C16 C13 C14 C18 -59.0(6) . . . . ?
C16 C13 C15 C19 57.6(6) . . . . ?
C16 C17 C20 C19 -61.2(6) . . . . ?
C16 C17 C21 C18 59.9(6) . . . . ?
C20 C17 C21 C18 -60.9(6) . . . . ?
C20 C19 C22 C18 59.8(6) . . . . ?
C21 C17 C20 C19 60.0(6) . . . . ?
C21 C18 C22 C19 -60.8(6) . . . . ?
C22 C18 C21 C17 60.8(6) . . . . ?
C22 C19 C20 C17 -59.0(6) . . . . ?
C23 C3 C4 U1 95.7(4) . . . . ?
C23 C3 C4 C5 159.3(4) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C24 N2 C29 C30 33.4(6) . . . . ?
C24 N2 C29 C31 -90.6(5) . . . . ?
C24 N2 C29 C32 151.1(4) . . . . ?
C24 C23 C28 C27 -2.4(8) . . . . ?
C24 C25 C26 C27 -2.2(9) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C23 2.6(9) . . . . ?
C28 C23 C24 N2 -175.9(5) . . . . ?
C28 C23 C24 C25 -0.1(7) . . . . ?
C29 N2 C24 C23 -128.5(5) . . . . ?
C29 N2 C24 C25 56.0(6) . . . . ?
C29 C30 C34 C37 -59.7(6) . . . . ?
C29 C30 C34 C38 60.5(6) . . . . ?
C29 C31 C35 C36 61.0(6) . . . . ?
C29 C31 C35 C38 -59.3(6) . . . . ?
C29 C32 C33 C36 -59.5(7) . . . . ?
C29 C32 C33 C37 59.8(6) . . . . ?
C30 C29 C31 C35 56.9(6) . . . . ?
C30 C29 C32 C33 -58.1(6) . . . . ?
C30 C34 C37 C33 59.5(6) . . . . ?
C30 C34 C38 C35 -61.0(7) . . . . ?
C31 C29 C30 C34 -58.1(6) . . . . ?
C31 C29 C32 C33 58.1(6) . . . . ?
C31 C35 C36 C33 -59.6(6) . . . . ?
C31 C35 C38 C34 60.3(6) . . . . ?
C32 C29 C30 C34 57.3(6) . . . . ?
C32 C29 C31 C35 -58.5(6) . . . . ?
C32 C33 C36 C35 58.5(7) . . . . ?
C32 C33 C37 C34 -58.6(6) . . . . ?
C36 C33 C37 C34 61.2(6) . . . . ?
C36 C35 C38 C34 -59.8(6) . . . . ?
C37 C33 C36 C35 -60.7(6) . . . . ?
C37 C34 C38 C35 59.7(6) . . . . ?
C38 C34 C37 C33 -60.4(6) . . . . ?
C38 C35 C36 C33 60.7(6) . . . . ?
C39 C5 C6 U1 96.1(4) . . . . ?
C39 C5 C6 C1 160.5(4) . . . . ?
C39 C40 C41 C42 0.0(8) . . . . ?
C40 N3 C45 C46 156.6(4) . . . . ?
C40 N3 C45 C47 -85.8(5) . . . . ?
C40 N3 C45 C48 38.5(6) . . . . ?
C40 C39 C44 C43 -2.9(8) . . . . ?
C40 C41 C42 C43 -1.8(9) . . . . ?
C41 C42 C43 C44 1.3(9) . . . . ?
C42 C43 C44 C39 1.0(9) . . . . ?
C44 C39 C40 N3 -172.1(5) . . . . ?
C44 C39 C40 C41 2.3(7) . . . . ?
C45 N3 C40 C39 -133.8(5) . . . . ?
C45 N3 C40 C41 52.2(7) . . . . ?
C45 C46 C50 C53 61.5(6) . . . . ?
C45 C46 C50 C54 -58.8(6) . . . . ?
C45 C47 C51 C52 -58.7(6) . . . . ?
C45 C47 C51 C54 62.1(6) . . . . ?
C45 C48 C49 C52 60.4(6) . . . . ?
C45 C48 C49 C53 -60.0(6) . . . . ?
C46 C45 C47 C51 -60.1(6) . . . . ?
C46 C45 C48 C49 58.6(5) . . . . ?
C46 C50 C53 C49 -60.2(6) . . . . ?
C46 C50 C54 C51 58.8(6) . . . . ?
C47 C45 C46 C50 58.3(6) . . . . ?
C47 C45 C48 C49 -58.0(6) . . . . ?
C47 C51 C52 C49 61.0(6) . . . . ?
C47 C51 C54 C50 -60.1(6) . . . . ?
C48 C45 C46 C50 -59.7(5) . . . . ?
C48 C45 C47 C51 56.7(6) . . . . ?
C48 C49 C52 C51 -61.9(6) . . . . ?
C48 C49 C53 C50 60.3(6) . . . . ?
C52 C49 C53 C50 -59.2(6) . . . . ?
C52 C51 C54 C50 59.8(6) . . . . ?
C53 C49 C52 C51 58.4(6) . . . . ?
C53 C50 C54 C51 -60.7(6) . . . . ?
C54 C50 C53 C49 60.3(6) . . . . ?
C54 C51 C52 C49 -58.7(6) . . . . ?
C59 O1 C60 C61 -174.3(8) . . . . ?
C60 O1 C59 C58 178.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From U1              4.75 eA-3  
RESPONSE: Near heavy metals or incomplete absorption correction.
However, we think the key finding (atom connection) of this
structure is unambiguously revealed.
;
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2351599'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF


_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H60 N6 U, 2(C10 H20 K0.5 O4)'
_chemical_formula_sum            'C74 H100 K N6 O8 U'
_chemical_formula_weight         1478.72
_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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3731(2)
_cell_length_b                   12.7468(2)
_cell_length_c                   24.8086(5)
_cell_angle_alpha                97.311(2)
_cell_angle_beta                 95.515(2)
_cell_angle_gamma                101.804(2)
_cell_volume                     3464.10(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20324
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.3570
_cell_measurement_theta_min      2.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark-red (black)'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35524
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.404
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                9719
_reflns_number_total             11367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.582
_refine_diff_density_min         -3.197
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         11367
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.020
_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)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O8A-C71A = O8A-C74A
 1.44 with sigma of 0.02
 C71A-C72A = C73A-C74A
 1.53 with sigma of 0.02
 C72A-C73A
 1.54 with sigma of 0.02
 O8A-C72A = O8A-C73A = C71A-C73A = C72A-C74A
 2.38 with sigma of 0.04
 C64A-C61A
 2.4 with sigma of 0.04
 K1-O4 \\sim K1-O4A
 with sigma of 0.02
 O4-C61 \\sim O4A-C61A
 with sigma of 0.02
 C62-C61 \\sim C61A-C62A
 with sigma of 0.02
 C72A-C71A \\sim C73A-C74A
 with sigma of 0.02
 C72A-C74A \\sim C71A-C73A
 with sigma of 0.04
 O8A-C71A \\sim O8A-C74A
 with sigma of 0.02
 O8A-C72A \\sim O8A-C73A
 with sigma of 0.04
 C71A-C72A \\sim C72A-C73A \\sim C73A-C74A
 with sigma of 0.02
 K1A-O8A \\sim K1A-O8
 with sigma of 0.02
 O4A-C64A \\sim O4-C64
 with sigma of 0.02
 C61A-C62A \\sim C62-C61
 with sigma of 0.02
 O4A-C61A \\sim O4-C61
 with sigma of 0.02
 C63-C64 \\sim C64A-C63A
 with sigma of 0.02
 C63A-C62A \\sim C62-C63
 with sigma of 0.02
3. Rigid bond restraints
 O4, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O8A \\sim C71A \\sim C72A \\sim C73A \\sim C74A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C64) = Uanis(C63) = Uanis(C62) = Uanis(C61)
Uanis(C64A) = Uanis(C63A) = Uanis(C62A) = Uanis(C61A)
Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C4)
5. Rigid body (RIGU) restrains
 O8A, C71A, C72A, C73A, C74A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O8)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=1-FVAR(1)
 Sof(O8A)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=FVAR(1)
 Sof(O4A)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=
 Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(2)
 Sof(O4)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51)
7.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C61A(H61C,H61D), C62(H62A,H62B), C62A(H62C,
 H62D), C63(H63A,H63B), C63A(H63C,H63D), C64(H64A,H64B), C64A(H64C,H64D),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
  C70(H70A,H70B), C71(H71A,H71B), C71A(H71C,H71D), C72(H72A,H72B), C72A(H72C,
 H72D), C73(H73A,H73B), C73A(H73C,H73D), C74(H74A,H74B), C74A(H74C,H74D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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 0.52062(2) 0.51058(2) 0.25550(2) 0.02334(8) Uani 1 1 d . . . . .
N1 N 0.5886(4) 0.3608(3) 0.28794(15) 0.0258(10) Uani 1 1 d . . . . .
N2 N 0.5936(4) 0.5804(3) 0.17669(16) 0.0251(10) Uani 1 1 d . . . . .
N3 N 0.3765(4) 0.5888(3) 0.30234(16) 0.0251(9) Uani 1 1 d . . . . .
N4 N 0.3651(4) 0.3876(3) 0.19482(16) 0.0291(10) Uani 1 1 d . . . . .
N5 N 0.2644(5) 0.3563(4) 0.17002(19) 0.0490(13) Uani 1 1 d . . . . .
N6 N 0.1670(6) 0.3319(6) 0.1476(3) 0.100(3) Uani 1 1 d . . . . .
C1 C 0.6880(5) 0.5582(4) 0.3508(2) 0.0289(5) Uani 1 1 d . . . . .
C2 C 0.7588(5) 0.5618(4) 0.30715(19) 0.0289(5) Uani 1 1 d . . . . .
H2 H 0.810316 0.512158 0.302496 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7555(5) 0.6364(4) 0.2704(2) 0.0289(5) Uani 1 1 d . . . . .
C4 C 0.6810(4) 0.7135(4) 0.2794(2) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.680603 0.766762 0.255941 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6090(5) 0.7120(4) 0.3220(2) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.6167(5) 0.6343(4) 0.3587(2) 0.0289(5) Uani 1 1 d . . . . .
H6 H 0.572129 0.634938 0.389180 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6642(5) 0.4609(4) 0.3786(2) 0.0299(12) Uani 1 1 d . . . . .
C8 C 0.6114(5) 0.3617(4) 0.3443(2) 0.0272(12) Uani 1 1 d . . . . .
C9 C 0.5789(5) 0.2719(4) 0.3721(2) 0.0341(13) Uani 1 1 d . . . . .
H9 H 0.541629 0.203322 0.351278 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5994(5) 0.2802(5) 0.4286(2) 0.0415(15) Uani 1 1 d . . . . .
H10 H 0.577775 0.217338 0.445429 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6501(6) 0.3775(5) 0.4604(2) 0.0466(16) Uani 1 1 d . . . . .
H11 H 0.664046 0.382508 0.499094 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6812(5) 0.4696(5) 0.4351(2) 0.0421(15) Uani 1 1 d . . . . .
H12 H 0.714142 0.538200 0.456821 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6079(4) 0.2682(4) 0.25026(18) 0.0222(11) Uani 1 1 d . . . . .
C14 C 0.6418(5) 0.3143(4) 0.1979(2) 0.0272(12) Uani 1 1 d . . . . .
H14A H 0.575431 0.345967 0.182895 0.033 Uiso 1 1 calc R U . . .
H14B H 0.715580 0.373002 0.207304 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4945(5) 0.1761(4) 0.2343(2) 0.0310(12) Uani 1 1 d . . . . .
H15A H 0.425991 0.205388 0.219616 0.037 Uiso 1 1 calc R U . . .
H15B H 0.472217 0.143837 0.267196 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7153(5) 0.2219(4) 0.27154(19) 0.0296(12) Uani 1 1 d . . . . .
H16A H 0.788626 0.281057 0.281073 0.035 Uiso 1 1 calc R U . . .
H16B H 0.697550 0.190475 0.305144 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7388(5) 0.1348(4) 0.2285(2) 0.0373(14) Uani 1 1 d . . . . .
H17 H 0.807585 0.104922 0.243652 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6645(5) 0.2274(4) 0.1542(2) 0.0329(13) Uani 1 1 d . . . . .
H18 H 0.684415 0.260027 0.120703 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5188(5) 0.0881(4) 0.1908(2) 0.0398(15) Uani 1 1 d . . . . .
H19 H 0.445045 0.027914 0.181204 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6259(6) 0.0436(4) 0.2139(2) 0.0461(16) Uani 1 1 d . . . . .
H20A H 0.606132 0.011174 0.247045 0.055 Uiso 1 1 calc R U . . .
H20B H 0.641316 -0.013727 0.186387 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7717(5) 0.1834(4) 0.1773(2) 0.0357(13) Uani 1 1 d . . . . .
H21A H 0.788887 0.127175 0.149623 0.043 Uiso 1 1 calc R U . . .
H21B H 0.844978 0.242673 0.186689 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5502(5) 0.1371(4) 0.1399(2) 0.0401(14) Uani 1 1 d . . . . .
H22A H 0.482190 0.166855 0.124941 0.048 Uiso 1 1 calc R U . . .
H22B H 0.563701 0.080305 0.111480 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8027(5) 0.6181(4) 0.2175(2) 0.0313(13) Uani 1 1 d . . . . .
C24 C 0.7142(5) 0.5889(4) 0.1697(2) 0.0296(13) Uani 1 1 d . . . . .
C25 C 0.7601(5) 0.5634(4) 0.1201(2) 0.0372(14) Uani 1 1 d . . . . .
H25 H 0.705925 0.543898 0.087014 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8813(6) 0.5657(5) 0.1180(3) 0.0509(17) Uani 1 1 d . . . . .
H26 H 0.908722 0.549127 0.083632 0.061 Uiso 1 1 calc R U . . .
C27 C 0.9634(6) 0.5917(6) 0.1648(3) 0.0556(18) Uani 1 1 d . . . . .
H27 H 1.046318 0.591055 0.162911 0.067 Uiso 1 1 calc R U . . .
C28 C 0.9236(5) 0.6186(5) 0.2144(3) 0.0428(15) Uani 1 1 d . . . . .
H28 H 0.979821 0.637617 0.246875 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5116(4) 0.6169(4) 0.13614(19) 0.0241(11) Uani 1 1 d . . . . .
C30 C 0.5742(5) 0.7192(4) 0.1141(2) 0.0286(12) Uani 1 1 d . . . . .
H30A H 0.609325 0.777626 0.145115 0.034 Uiso 1 1 calc R U . . .
H30B H 0.641041 0.702798 0.094003 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4534(5) 0.5276(4) 0.08719(19) 0.0278(12) Uani 1 1 d . . . . .
H31A H 0.517428 0.507535 0.066286 0.033 Uiso 1 1 calc R U . . .
H31B H 0.411457 0.462283 0.100992 0.033 Uiso 1 1 calc R U . . .
C32 C 0.4093(4) 0.6482(4) 0.1665(2) 0.0267(12) Uani 1 1 d . . . . .
H32A H 0.444607 0.706735 0.197479 0.032 Uiso 1 1 calc R U . . .
H32B H 0.367316 0.584771 0.181777 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3165(5) 0.6869(4) 0.1287(2) 0.0309(12) Uani 1 1 d . . . . .
H33 H 0.250951 0.705703 0.149638 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3622(5) 0.5673(4) 0.0491(2) 0.0328(13) Uani 1 1 d . . . . .
H34 H 0.326194 0.508951 0.017572 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4836(5) 0.7577(4) 0.0757(2) 0.0366(14) Uani 1 1 d . . . . .
H35 H 0.526464 0.823052 0.061367 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3822(5) 0.7870(4) 0.1064(2) 0.0364(14) Uani 1 1 d . . . . .
H36A H 0.324308 0.812105 0.081385 0.044 Uiso 1 1 calc R U . . .
H36B H 0.416284 0.846496 0.137048 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2623(5) 0.5967(4) 0.0807(2) 0.0365(14) Uani 1 1 d . . . . .
H37A H 0.219025 0.532029 0.094555 0.044 Uiso 1 1 calc R U . . .
H37B H 0.203334 0.621321 0.055966 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4299(5) 0.6679(4) 0.0279(2) 0.0363(14) Uani 1 1 d . . . . .
H38A H 0.495443 0.648885 0.007686 0.044 Uiso 1 1 calc R U . . .
H38B H 0.373404 0.693380 0.002385 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5076(5) 0.7684(4) 0.3220(2) 0.0302(12) Uani 1 1 d . . . . .
C40 C 0.3892(5) 0.7016(4) 0.3120(2) 0.0277(12) Uani 1 1 d . . . . .
C41 C 0.2943(5) 0.7577(4) 0.3097(2) 0.0380(14) Uani 1 1 d . . . . .
H41 H 0.212928 0.717400 0.302470 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3167(6) 0.8699(5) 0.3178(3) 0.0483(17) Uani 1 1 d . . . . .
H42 H 0.250328 0.904608 0.316310 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4320(6) 0.9321(4) 0.3278(3) 0.0495(17) Uani 1 1 d . . . . .
H43 H 0.446321 1.009052 0.333493 0.059 Uiso 1 1 calc R U . . .
C44 C 0.5275(6) 0.8796(4) 0.3293(2) 0.0404(15) Uani 1 1 d . . . . .
H44 H 0.608263 0.921335 0.335594 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2730(4) 0.5173(4) 0.32053(19) 0.0240(11) Uani 1 1 d . . . . .
C46 C 0.3116(5) 0.4087(4) 0.3251(2) 0.0292(12) Uani 1 1 d . . . . .
H46A H 0.331738 0.378934 0.289145 0.035 Uiso 1 1 calc R U . . .
H46B H 0.385056 0.421943 0.352013 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1565(5) 0.4929(4) 0.2803(2) 0.0332(13) Uani 1 1 d . . . . .
H47A H 0.173066 0.463214 0.243615 0.040 Uiso 1 1 calc R U . . .
H47B H 0.129187 0.561094 0.277087 0.040 Uiso 1 1 calc R U . . .
C48 C 0.2464(5) 0.5596(4) 0.3779(2) 0.0296(12) Uani 1 1 d . . . . .
H48A H 0.220909 0.629245 0.377299 0.036 Uiso 1 1 calc R U . . .
H48B H 0.320855 0.572780 0.404285 0.036 Uiso 1 1 calc R U . . .
C49 C 0.1457(5) 0.4768(4) 0.3966(2) 0.0384(14) Uani 1 1 d . . . . .
H49 H 0.128739 0.506690 0.433593 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2103(5) 0.3255(4) 0.3430(2) 0.0400(14) Uani 1 1 d . . . . .
H50 H 0.237126 0.255874 0.344513 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0555(5) 0.4112(4) 0.2992(2) 0.0394(14) Uani 1 1 d . . . . .
H51 H -0.019720 0.397633 0.272617 0.047 Uiso 1 1 calc R U . . .
C52 C 0.0303(5) 0.4572(5) 0.3560(2) 0.0455(16) Uani 1 1 d . . . . .
H52A H -0.035410 0.405490 0.368284 0.055 Uiso 1 1 calc R U . . .
H52B H 0.003987 0.526203 0.354237 0.055 Uiso 1 1 calc R U . . .
C53 C 0.1856(6) 0.3704(4) 0.4001(2) 0.0459(16) Uani 1 1 d . . . . .
H53A H 0.121191 0.317859 0.412726 0.055 Uiso 1 1 calc R U . . .
H53B H 0.259755 0.382996 0.426545 0.055 Uiso 1 1 calc R U . . .
C54 C 0.0965(5) 0.3056(4) 0.3023(2) 0.0450(15) Uani 1 1 d . . . . .
H54A H 0.031560 0.252003 0.313885 0.054 Uiso 1 1 calc R U . . .
H54B H 0.113058 0.275722 0.265671 0.054 Uiso 1 1 calc R U . . .
K1 K 0.000000 0.000000 0.000000 0.0376(4) Uani 1 2 d DS . P . .
O1 O -0.2502(3) -0.0904(3) -0.00409(15) 0.0355(9) Uani 1 1 d . . . . .
O2 O -0.1658(3) 0.1405(3) 0.00397(14) 0.0349(9) Uani 1 1 d . . . . .
O3 O 0.0843(3) 0.2180(3) 0.02554(16) 0.0401(10) Uani 1 1 d . . . . .
O4 O -0.0116(19) -0.0102(12) 0.1100(5) 0.092(7) Uani 0.514(17) 1 d D U P A 1
O4A O 0.045(2) -0.0244(16) 0.1093(5) 0.112(10) Uani 0.486(17) 1 d D . P A 2
C55 C -0.2841(5) -0.1928(4) -0.0380(3) 0.0433(15) Uani 1 1 d . . . . .
H55A H -0.275029 -0.183803 -0.076529 0.052 Uiso 1 1 calc R U . . .
H55B H -0.369976 -0.225914 -0.035969 0.052 Uiso 1 1 calc R U . . .
C56 C -0.3224(5) -0.0178(4) -0.0180(2) 0.0376(14) Uani 1 1 d . . . . .
H56A H -0.407888 -0.047698 -0.013668 0.045 Uiso 1 1 calc R U . . .
H56B H -0.318332 -0.007282 -0.056689 0.045 Uiso 1 1 calc R U . . .
C57 C -0.2771(5) 0.0882(4) 0.0188(2) 0.0360(13) Uani 1 1 d . . . . .
H57A H -0.336747 0.134375 0.015294 0.043 Uiso 1 1 calc R U . . .
H57B H -0.265976 0.075843 0.057339 0.043 Uiso 1 1 calc R U . . .
C58 C -0.1118(5) 0.2388(4) 0.0397(2) 0.0400(15) Uani 1 1 d . . . . .
H58A H -0.097163 0.223532 0.077577 0.048 Uiso 1 1 calc R U . . .
H58B H -0.167340 0.289304 0.039301 0.048 Uiso 1 1 calc R U . . .
C59 C 0.0049(5) 0.2895(4) 0.0215(3) 0.0418(15) Uani 1 1 d . . . . .
H59A H -0.008905 0.302836 -0.016765 0.050 Uiso 1 1 calc R U . . .
H59B H 0.040599 0.359780 0.045047 0.050 Uiso 1 1 calc R U . . .
C60 C 0.2052(5) 0.2642(4) 0.0191(2) 0.0418(15) Uani 1 1 d . . . . .
H60A H 0.230875 0.337503 0.040888 0.050 Uiso 1 1 calc R U . . .
H60B H 0.211743 0.270964 -0.019914 0.050 Uiso 1 1 calc R U . . .
C61 C -0.077(2) -0.1011(16) 0.1262(7) 0.113(5) Uani 0.514(17) 1 d D . P A 1
H61A H -0.051019 -0.166349 0.110064 0.135 Uiso 0.514(17) 1 calc R U P A 1
H61B H -0.164512 -0.109754 0.113677 0.135 Uiso 0.514(17) 1 calc R U P A 1
C61A C 0.035(4) -0.1188(14) 0.1301(8) 0.192(10) Uani 0.486(17) 1 d D . P A 2
H61C H 0.087024 -0.163148 0.112243 0.230 Uiso 0.486(17) 1 calc R U P A 2
H61D H -0.049417 -0.160650 0.122899 0.230 Uiso 0.486(17) 1 calc R U P A 2
C62 C -0.0571(19) -0.0884(16) 0.1834(7) 0.113(5) Uani 0.514(17) 1 d D . P A 1
H62A H -0.060581 -0.159399 0.196027 0.135 Uiso 0.514(17) 1 calc R U P A 1
H62B H -0.118681 -0.054071 0.199731 0.135 Uiso 0.514(17) 1 calc R U P A 1
C62A C 0.072(4) -0.0957(14) 0.1860(8) 0.192(10) Uani 0.486(17) 1 d D . P A 2
H62C H 0.148487 -0.119391 0.194933 0.230 Uiso 0.486(17) 1 calc R U P A 2
H62D H 0.009578 -0.134165 0.206006 0.230 Uiso 0.486(17) 1 calc R U P A 2
C63 C 0.067(2) -0.0168(17) 0.1991(8) 0.113(5) Uani 0.514(17) 1 d D . P A 1
H63A H 0.066909 0.041608 0.229480 0.135 Uiso 0.514(17) 1 calc R U P A 1
H63B H 0.126455 -0.059160 0.210258 0.135 Uiso 0.514(17) 1 calc R U P A 1
C63A C 0.091(4) 0.0258(14) 0.2025(9) 0.192(10) Uani 0.486(17) 1 d D . P A 2
H63C H 0.032943 0.042639 0.227716 0.230 Uiso 0.486(17) 1 calc R U P A 2
H63D H 0.174378 0.056479 0.221142 0.230 Uiso 0.486(17) 1 calc R U P A 2
C64 C 0.094(2) 0.0268(19) 0.1503(8) 0.113(5) Uani 0.514(17) 1 d D U P A 1
H64A H 0.163705 0.002055 0.136606 0.135 Uiso 0.514(17) 1 calc R U P A 1
H64B H 0.113802 0.106999 0.157922 0.135 Uiso 0.514(17) 1 calc R U P A 1
C64A C 0.072(4) 0.0697(14) 0.1532(9) 0.192(10) Uani 0.486(17) 1 d D . P A 2
H64C H 0.145743 0.122304 0.147855 0.230 Uiso 0.486(17) 1 calc R U P A 2
H64D H 0.003749 0.106680 0.153926 0.230 Uiso 0.486(17) 1 calc R U P A 2
K1A K 1.000000 0.000000 0.500000 0.0388(4) Uani 1 2 d DS . P . .
O5 O 1.0272(4) -0.1859(3) 0.43564(19) 0.0606(12) Uani 1 1 d . . . . .
O6 O 0.9150(4) -0.0399(4) 0.38696(17) 0.0568(12) Uani 1 1 d . . . . .
O7 O 0.9394(4) 0.1667(3) 0.44877(19) 0.0602(12) Uani 1 1 d . . . . .
O8 O 1.2587(9) 0.0252(8) 0.5072(4) 0.089(5) Uani 0.576(12) 1 d D . P B 2
O8A O 1.2216(10) 0.0960(14) 0.4780(7) 0.100(6) Uani 0.424(12) 1 d D U P B 1
C65 C 1.0197(7) -0.2757(5) 0.4631(4) 0.078(3) Uani 1 1 d . . . . .
H65A H 1.042879 -0.335505 0.439971 0.094 Uiso 1 1 calc R U . . .
H65B H 0.935361 -0.301161 0.470511 0.094 Uiso 1 1 calc R U . . .
C66 C 0.9615(7) -0.2117(6) 0.3827(3) 0.068(2) Uani 1 1 d . . . . .
H66A H 0.875574 -0.243912 0.385166 0.081 Uiso 1 1 calc R U . . .
H66B H 0.994645 -0.265719 0.360044 0.081 Uiso 1 1 calc R U . . .
C67 C 0.9696(7) -0.1131(6) 0.3568(3) 0.069(2) Uani 1 1 d . . . . .
H67A H 1.055621 -0.079340 0.355546 0.083 Uiso 1 1 calc R U . . .
H67B H 0.928321 -0.132183 0.318750 0.083 Uiso 1 1 calc R U . . .
C68 C 0.9147(7) 0.0538(7) 0.3630(3) 0.075(3) Uani 1 1 d . . . . .
H68A H 0.865726 0.034625 0.326489 0.090 Uiso 1 1 calc R U . . .
H68B H 0.998398 0.088535 0.358081 0.090 Uiso 1 1 calc R U . . .
C69 C 0.8612(7) 0.1326(6) 0.4000(3) 0.073(2) Uani 1 1 d . . . . .
H69A H 0.852364 0.195685 0.381724 0.087 Uiso 1 1 calc R U . . .
H69B H 0.780306 0.096057 0.407597 0.087 Uiso 1 1 calc R U . . .
C70 C 0.8975(7) 0.2450(6) 0.4841(3) 0.076(2) Uani 1 1 d . . . . .
H70A H 0.814279 0.214164 0.491295 0.092 Uiso 1 1 calc R U . . .
H70B H 0.895836 0.310026 0.466380 0.092 Uiso 1 1 calc R U . . .
C71 C 1.332(2) 0.1302(19) 0.5313(7) 0.082(7) Uani 0.576(12) 1 d . . P B 2
H71A H 1.419189 0.128056 0.536534 0.098 Uiso 0.576(12) 1 calc R U P B 2
H71B H 1.307618 0.155461 0.566969 0.098 Uiso 0.576(12) 1 calc R U P B 2
C71A C 1.296(2) 0.156(4) 0.5254(15) 0.119(12) Uani 0.424(12) 1 d D U P B 1
H71C H 1.262592 0.135199 0.558741 0.143 Uiso 0.424(12) 1 calc R U P B 1
H71D H 1.300664 0.234782 0.525691 0.143 Uiso 0.424(12) 1 calc R U P B 1
C72 C 1.3089(15) 0.1995(11) 0.4911(7) 0.079(5) Uani 0.576(12) 1 d . . P B 2
H72A H 1.380790 0.258079 0.490700 0.095 Uiso 0.576(12) 1 calc R U P B 2
H72B H 1.239232 0.232117 0.498663 0.095 Uiso 0.576(12) 1 calc R U P B 2
C72A C 1.4215(17) 0.133(2) 0.5244(9) 0.120(9) Uani 0.424(12) 1 d D U P B 1
H72C H 1.478895 0.194632 0.514255 0.143 Uiso 0.424(12) 1 calc R U P B 1
H72D H 1.453151 0.117556 0.560490 0.143 Uiso 0.424(12) 1 calc R U P B 1
C73 C 1.2814(16) 0.1240(15) 0.4386(6) 0.088(6) Uani 0.576(12) 1 d . U P B 2
H73A H 1.338256 0.147230 0.412390 0.105 Uiso 0.576(12) 1 calc R U P B 2
H73B H 1.197355 0.117414 0.421617 0.105 Uiso 0.576(12) 1 calc R U P B 2
C73A C 1.4011(19) 0.0341(18) 0.4812(9) 0.103(7) Uani 0.424(12) 1 d D U P B 1
H73C H 1.387937 -0.033091 0.498043 0.123 Uiso 0.424(12) 1 calc R U P B 1
H73D H 1.471337 0.036377 0.460370 0.123 Uiso 0.424(12) 1 calc R U P B 1
C74 C 1.300(2) 0.016(2) 0.4579(8) 0.088(8) Uani 0.576(12) 1 d . U P B 2
H74A H 1.250863 -0.048128 0.432782 0.106 Uiso 0.576(12) 1 calc R U P B 2
H74B H 1.385801 0.011555 0.461319 0.106 Uiso 0.576(12) 1 calc R U P B 2
C74A C 1.289(3) 0.039(3) 0.4445(11) 0.091(10) Uani 0.424(12) 1 d D U P B 1
H74C H 1.311504 0.078176 0.413602 0.110 Uiso 0.424(12) 1 calc R U P B 1
H74D H 1.241704 -0.034551 0.429551 0.110 Uiso 0.424(12) 1 calc R U P B 1


_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 N1 2.401(4) . ?
U1 N2 2.399(4) . ?
U1 N3 2.403(4) . ?
U1 N4 2.367(4) . ?
U1 C1 2.806(5) . ?
U1 C2 2.793(5) . ?
U1 C3 2.784(5) . ?
U1 C4 2.800(5) . ?
U1 C5 2.805(5) . ?
U1 C6 2.823(5) . ?
N1 C8 1.395(6) . ?
N1 C13 1.476(6) . ?
N2 C24 1.382(6) . ?
N2 C29 1.488(6) . ?
N3 C40 1.402(6) . ?
N3 C45 1.479(6) . ?
N4 N5 1.210(6) . ?
N5 N6 1.153(7) . ?
C1 C2 1.409(7) . ?
C1 C6 1.393(7) . ?
C1 C7 1.486(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(6) . ?
C3 C4 1.433(7) . ?
C3 C23 1.475(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(7) . ?
C5 C6 1.438(6) . ?
C5 C39 1.478(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(7) . ?
C7 C12 1.384(7) . ?
C8 C9 1.414(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.543(7) . ?
C13 C15 1.537(7) . ?
C13 C16 1.539(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.527(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.540(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(7) . ?
C17 H17 1.0000 . ?
C17 C20 1.524(8) . ?
C17 C21 1.527(7) . ?
C18 H18 1.0000 . ?
C18 C21 1.536(7) . ?
C18 C22 1.528(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.538(8) . ?
C19 C22 1.522(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.436(7) . ?
C23 C28 1.384(7) . ?
C24 C25 1.409(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.544(6) . ?
C29 C31 1.547(7) . ?
C29 C32 1.537(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C35 1.531(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C34 1.540(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.541(6) . ?
C33 H33 1.0000 . ?
C33 C36 1.537(7) . ?
C33 C37 1.530(7) . ?
C34 H34 1.0000 . ?
C34 C37 1.520(8) . ?
C34 C38 1.536(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.523(8) . ?
C35 C38 1.524(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.420(7) . ?
C39 C44 1.374(7) . ?
C40 C41 1.411(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.549(6) . ?
C45 C47 1.533(7) . ?
C45 C48 1.538(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.538(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.538(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.540(7) . ?
C49 H49 1.0000 . ?
C49 C52 1.532(8) . ?
C49 C53 1.525(8) . ?
C50 H50 1.0000 . ?
C50 C53 1.533(8) . ?
C50 C54 1.519(8) . ?
C51 H51 1.0000 . ?
C51 C52 1.531(8) . ?
C51 C54 1.520(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
K1 O1 2.830(4) . ?
K1 O1 2.830(4) 2 ?
K1 O2 2.854(3) . ?
K1 O2 2.854(3) 2 ?
K1 O3 2.718(3) . ?
K1 O3 2.718(3) 2 ?
K1 O4 2.763(11) . ?
K1 O4 2.763(11) 2 ?
K1 O4A 2.779(12) 2 ?
K1 O4A 2.779(12) . ?
O1 C55 1.418(6) . ?
O1 C56 1.410(6) . ?
O2 C57 1.409(6) . ?
O2 C58 1.425(6) . ?
O3 C59 1.414(6) . ?
O3 C60 1.414(6) . ?
O4 C61 1.372(15) . ?
O4 C64 1.439(19) . ?
O4A C61A 1.357(16) . ?
O4A C64A 1.473(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C60 1.489(7) 2 ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.495(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.490(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.400(17) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.387(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.50(2) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.52(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.427(17) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.425(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
K1A O5 2.774(4) . ?
K1A O5 2.774(4) 2_756 ?
K1A O6 2.823(4) . ?
K1A O6 2.823(4) 2_756 ?
K1A O7 2.779(4) . ?
K1A O7 2.779(4) 2_756 ?
K1A O8 2.879(10) 2_756 ?
K1A O8 2.879(10) . ?
K1A O8A 2.706(13) 2_756 ?
K1A O8A 2.706(13) . ?
O5 C65 1.397(8) . ?
O5 C66 1.412(7) . ?
O6 C67 1.402(8) . ?
O6 C68 1.402(8) . ?
O7 C69 1.395(8) . ?
O7 C70 1.430(8) . ?
O8 C71 1.45(2) . ?
O8 C74 1.35(2) . ?
O8A C71A 1.416(15) . ?
O8A C74A 1.414(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C70 1.495(10) 2_756 ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.473(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.530(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.45(3) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.515(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.48(2) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.510(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.56(3) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.511(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?

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
N1 U1 N3 119.20(13) . . ?
N1 U1 C1 63.09(13) . . ?
N1 U1 C2 65.57(14) . . ?
N1 U1 C3 91.88(14) . . ?
N1 U1 C4 117.00(14) . . ?
N1 U1 C5 115.25(13) . . ?
N1 U1 C6 87.83(13) . . ?
N2 U1 N1 120.58(13) . . ?
N2 U1 N3 120.22(13) . . ?
N2 U1 C1 115.48(14) . . ?
N2 U1 C2 88.76(14) . . ?
N2 U1 C3 63.39(14) . . ?
N2 U1 C4 65.79(14) . . ?
N2 U1 C5 91.85(14) . . ?
N2 U1 C6 116.85(14) . . ?
N3 U1 C1 91.56(14) . . ?
N3 U1 C2 116.50(14) . . ?
N3 U1 C3 115.50(14) . . ?
N3 U1 C4 88.24(14) . . ?
N3 U1 C5 63.15(14) . . ?
N3 U1 C6 65.75(14) . . ?
N4 U1 N1 89.84(13) . . ?
N4 U1 N2 87.61(13) . . ?
N4 U1 N3 91.97(14) . . ?
N4 U1 C1 150.49(14) . . ?
N4 U1 C2 148.65(15) . . ?
N4 U1 C3 147.01(15) . . ?
N4 U1 C4 148.88(13) . . ?
N4 U1 C5 150.63(15) . . ?
N4 U1 C6 152.61(15) . . ?
C1 U1 C6 28.65(14) . . ?
C2 U1 C1 29.15(15) . . ?
C2 U1 C4 51.55(14) . . ?
C2 U1 C5 60.61(15) . . ?
C2 U1 C6 50.83(15) . . ?
C3 U1 C1 52.16(14) . . ?
C3 U1 C2 29.12(13) . . ?
C3 U1 C4 29.73(14) . . ?
C3 U1 C5 52.41(15) . . ?
C3 U1 C6 60.38(15) . . ?
C4 U1 C1 60.52(14) . . ?
C4 U1 C5 28.86(14) . . ?
C4 U1 C6 51.19(14) . . ?
C5 U1 C1 52.28(14) . . ?
C5 U1 C6 29.60(13) . . ?
C8 N1 U1 118.8(3) . . ?
C8 N1 C13 118.9(4) . . ?
C13 N1 U1 122.2(3) . . ?
C24 N2 U1 119.3(3) . . ?
C24 N2 C29 119.8(4) . . ?
C29 N2 U1 120.9(3) . . ?
C40 N3 U1 120.5(3) . . ?
C40 N3 C45 119.9(4) . . ?
C45 N3 U1 119.7(3) . . ?
N5 N4 U1 154.9(4) . . ?
N6 N5 N4 176.2(7) . . ?
C2 C1 U1 74.9(3) . . ?
C2 C1 C7 120.8(5) . . ?
C6 C1 U1 76.3(3) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C7 118.7(5) . . ?
C7 C1 U1 105.8(3) . . ?
U1 C2 H2 121.1 . . ?
C1 C2 U1 75.9(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 U1 75.1(3) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 U1 75.8(3) . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 C23 119.6(5) . . ?
C4 C3 U1 75.8(3) . . ?
C4 C3 C23 120.5(4) . . ?
C23 C3 U1 105.9(3) . . ?
U1 C4 H4 121.6 . . ?
C3 C4 U1 74.5(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 U1 75.8(3) . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 U1 75.4(3) . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C39 121.2(4) . . ?
C6 C5 U1 75.9(3) . . ?
C6 C5 C39 119.3(5) . . ?
C39 C5 U1 106.5(3) . . ?
U1 C6 H6 122.6 . . ?
C1 C6 U1 75.0(3) . . ?
C1 C6 C5 121.7(5) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 U1 74.5(3) . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C1 115.8(4) . . ?
C12 C7 C1 121.3(5) . . ?
C12 C7 C8 122.5(5) . . ?
N1 C8 C7 119.2(4) . . ?
N1 C8 C9 125.7(5) . . ?
C9 C8 C7 114.9(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(5) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.1(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C14 105.5(4) . . ?
N1 C13 C15 113.6(4) . . ?
N1 C13 C16 113.3(4) . . ?
C15 C13 C14 108.1(4) . . ?
C15 C13 C16 109.5(4) . . ?
C16 C13 C14 106.3(4) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C18 C14 C13 112.0(4) . . ?
C18 C14 H14A 109.2 . . ?
C18 C14 H14B 109.2 . . ?
C13 C15 H15A 109.6 . . ?
C13 C15 H15B 109.6 . . ?
C13 C15 C19 110.2(4) . . ?
H15A C15 H15B 108.1 . . ?
C19 C15 H15A 109.6 . . ?
C19 C15 H15B 109.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C13 110.8(4) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17 109.1 . . ?
C16 C17 C20 109.4(4) . . ?
C16 C17 C21 110.0(4) . . ?
C20 C17 H17 109.1 . . ?
C20 C17 C21 110.0(5) . . ?
C21 C17 H17 109.1 . . ?
C14 C18 H18 109.6 . . ?
C14 C18 C21 108.3(4) . . ?
C14 C18 C22 108.9(4) . . ?
C21 C18 H18 109.6 . . ?
C22 C18 H18 109.6 . . ?
C22 C18 C21 110.8(4) . . ?
C15 C19 H19 109.7 . . ?
C20 C19 C15 109.2(5) . . ?
C20 C19 H19 109.7 . . ?
C22 C19 C15 109.6(4) . . ?
C22 C19 H19 109.7 . . ?
C22 C19 C20 109.1(5) . . ?
C17 C20 C19 110.0(4) . . ?
C17 C20 H20A 109.7 . . ?
C17 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C17 C21 C18 108.3(4) . . ?
C17 C21 H21A 110.0 . . ?
C17 C21 H21B 110.0 . . ?
C18 C21 H21A 110.0 . . ?
C18 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C18 C22 H22A 109.7 . . ?
C18 C22 H22B 109.7 . . ?
C19 C22 C18 109.8(4) . . ?
C19 C22 H22A 109.7 . . ?
C19 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C3 116.1(5) . . ?
C28 C23 C3 121.9(5) . . ?
C28 C23 C24 121.7(5) . . ?
N2 C24 C23 118.3(5) . . ?
N2 C24 C25 126.4(5) . . ?
C25 C24 C23 115.2(5) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(6) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.7 . . ?
N2 C29 C30 112.9(4) . . ?
N2 C29 C31 113.2(4) . . ?
N2 C29 C32 106.8(4) . . ?
C30 C29 C31 109.0(4) . . ?
C32 C29 C30 106.6(4) . . ?
C32 C29 C31 107.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C35 C30 C29 110.6(4) . . ?
C35 C30 H30A 109.5 . . ?
C35 C30 H30B 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C34 C31 C29 110.8(4) . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
C29 C32 H32A 109.2 . . ?
C29 C32 H32B 109.2 . . ?
C29 C32 C33 112.1(4) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33 110.0 . . ?
C36 C33 C32 108.7(4) . . ?
C36 C33 H33 110.0 . . ?
C37 C33 C32 109.2(4) . . ?
C37 C33 H33 110.0 . . ?
C37 C33 C36 109.0(4) . . ?
C31 C34 H34 109.7 . . ?
C37 C34 C31 109.9(4) . . ?
C37 C34 H34 109.7 . . ?
C37 C34 C38 109.7(4) . . ?
C38 C34 C31 108.3(4) . . ?
C38 C34 H34 109.7 . . ?
C30 C35 H35 109.2 . . ?
C36 C35 C30 110.3(4) . . ?
C36 C35 H35 109.2 . . ?
C36 C35 C38 109.3(5) . . ?
C38 C35 C30 109.5(4) . . ?
C38 C35 H35 109.2 . . ?
C33 C36 H36A 109.8 . . ?
C33 C36 H36B 109.8 . . ?
C35 C36 C33 109.4(4) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C33 C37 H37A 109.7 . . ?
C33 C37 H37B 109.7 . . ?
C34 C37 C33 110.0(4) . . ?
C34 C37 H37A 109.7 . . ?
C34 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C34 C38 H38A 109.7 . . ?
C34 C38 H38B 109.7 . . ?
C35 C38 C34 110.0(4) . . ?
C35 C38 H38A 109.7 . . ?
C35 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C5 116.4(4) . . ?
C44 C39 C5 121.6(5) . . ?
C44 C39 C40 122.0(5) . . ?
N3 C40 C39 118.6(4) . . ?
N3 C40 C41 126.2(5) . . ?
C41 C40 C39 115.1(4) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.7(6) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 118.0(5) . . ?
C44 C43 H43 121.0 . . ?
C39 C44 C43 121.4(6) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
N3 C45 C46 106.0(4) . . ?
N3 C45 C47 113.8(4) . . ?
N3 C45 C48 113.0(4) . . ?
C47 C45 C46 107.8(4) . . ?
C47 C45 C48 109.5(4) . . ?
C48 C45 C46 106.2(4) . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C50 C46 C45 111.4(4) . . ?
C50 C46 H46A 109.3 . . ?
C50 C46 H46B 109.3 . . ?
C45 C47 H47A 109.4 . . ?
C45 C47 H47B 109.4 . . ?
C45 C47 C51 111.3(4) . . ?
H47A C47 H47B 108.0 . . ?
C51 C47 H47A 109.4 . . ?
C51 C47 H47B 109.4 . . ?
C45 C48 H48A 109.6 . . ?
C45 C48 H48B 109.6 . . ?
C45 C48 C49 110.4(4) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C48 C49 H49 109.0 . . ?
C52 C49 C48 109.4(4) . . ?
C52 C49 H49 109.0 . . ?
C53 C49 C48 110.3(5) . . ?
C53 C49 H49 109.0 . . ?
C53 C49 C52 110.0(5) . . ?
C46 C50 H50 109.4 . . ?
C53 C50 C46 108.5(4) . . ?
C53 C50 H50 109.4 . . ?
C54 C50 C46 109.8(5) . . ?
C54 C50 H50 109.4 . . ?
C54 C50 C53 110.2(5) . . ?
C47 C51 H51 109.7 . . ?
C52 C51 C47 109.3(4) . . ?
C52 C51 H51 109.7 . . ?
C54 C51 C47 109.1(5) . . ?
C54 C51 H51 109.7 . . ?
C54 C51 C52 109.5(5) . . ?
C49 C52 H52A 109.8 . . ?
C49 C52 H52B 109.8 . . ?
C51 C52 C49 109.3(5) . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C49 C53 C50 108.3(4) . . ?
C49 C53 H53A 110.0 . . ?
C49 C53 H53B 110.0 . . ?
C50 C53 H53A 110.0 . . ?
C50 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C50 C54 C51 109.9(5) . . ?
C50 C54 H54A 109.7 . . ?
C50 C54 H54B 109.7 . . ?
C51 C54 H54A 109.7 . . ?
C51 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O1 K1 O1 180.0 2 . ?
O1 K1 O2 119.17(10) . 2 ?
O1 K1 O2 119.17(10) 2 . ?
O1 K1 O2 60.83(10) 2 2 ?
O1 K1 O2 60.83(10) . . ?
O2 K1 O2 180.0 2 . ?
O3 K1 O1 119.94(11) . . ?
O3 K1 O1 60.06(11) . 2 ?
O3 K1 O1 119.94(11) 2 2 ?
O3 K1 O1 60.06(11) 2 . ?
O3 K1 O2 119.99(10) . 2 ?
O3 K1 O2 60.01(10) . . ?
O3 K1 O2 119.99(10) 2 . ?
O3 K1 O2 60.01(10) 2 2 ?
O3 K1 O3 180.0 . 2 ?
O3 K1 O4 91.1(3) . 2 ?
O3 K1 O4 88.9(3) 2 2 ?
O3 K1 O4 91.1(3) 2 . ?
O3 K1 O4 88.9(3) . . ?
O3 K1 O4A 89.2(4) . 2 ?
O3 K1 O4A 90.8(4) . . ?
O3 K1 O4A 89.2(4) 2 . ?
O3 K1 O4A 90.8(4) 2 2 ?
O4 K1 O1 99.5(4) . 2 ?
O4 K1 O1 80.5(4) 2 2 ?
O4 K1 O1 99.5(4) 2 . ?
O4 K1 O1 80.5(4) . . ?
O4 K1 O2 91.2(5) 2 . ?
O4 K1 O2 88.8(5) 2 2 ?
O4 K1 O2 91.2(5) . 2 ?
O4 K1 O2 88.8(5) . . ?
O4 K1 O4 180.0(9) 2 . ?
O4 K1 O4A 14.6(7) 2 2 ?
O4 K1 O4A 165.4(7) . 2 ?
O4A K1 O1 87.9(5) 2 . ?
O4A K1 O1 92.1(5) . . ?
O4A K1 O2 102.3(5) . . ?
O4A K1 O2 77.7(5) 2 . ?
C55 O1 K1 111.4(3) . . ?
C56 O1 K1 112.2(3) . . ?
C56 O1 C55 113.1(4) . . ?
C57 O2 K1 111.0(3) . . ?
C57 O2 C58 112.7(4) . . ?
C58 O2 K1 109.7(3) . . ?
C59 O3 K1 120.8(3) . . ?
C59 O3 C60 113.9(4) . . ?
C60 O3 K1 119.6(3) . . ?
C61 O4 K1 120.1(10) . . ?
C61 O4 C64 105.7(15) . . ?
C64 O4 K1 122.0(13) . . ?
C61A O4A K1 127.1(13) . . ?
C61A O4A C64A 111.4(13) . . ?
C64A O4A K1 121.3(13) . . ?
O1 C55 H55A 109.9 . . ?
O1 C55 H55B 109.9 . . ?
O1 C55 C60 108.9(5) . 2 ?
H55A C55 H55B 108.3 . . ?
C60 C55 H55A 109.9 2 . ?
C60 C55 H55B 109.9 2 . ?
O1 C56 H56A 109.9 . . ?
O1 C56 H56B 109.9 . . ?
O1 C56 C57 108.9(4) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
O2 C57 C56 109.2(5) . . ?
O2 C57 H57A 109.8 . . ?
O2 C57 H57B 109.8 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
O2 C58 H58A 109.7 . . ?
O2 C58 H58B 109.7 . . ?
O2 C58 C59 109.8(5) . . ?
H58A C58 H58B 108.2 . . ?
C59 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
O3 C59 C58 108.2(4) . . ?
O3 C59 H59A 110.1 . . ?
O3 C59 H59B 110.1 . . ?
C58 C59 H59A 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
O3 C60 C55 108.5(4) . 2 ?
O3 C60 H60A 110.0 . . ?
O3 C60 H60B 110.0 . . ?
C55 C60 H60A 110.0 2 . ?
C55 C60 H60B 110.0 2 . ?
H60A C60 H60B 108.4 . . ?
O4 C61 H61A 110.2 . . ?
O4 C61 H61B 110.2 . . ?
O4 C61 C62 107.7(15) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
O4A C61A H61C 109.9 . . ?
O4A C61A H61D 109.9 . . ?
O4A C61A C62A 109.0(15) . . ?
H61C C61A H61D 108.3 . . ?
C62A C61A H61C 109.9 . . ?
C62A C61A H61D 109.9 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C61 C62 C63 105.5(16) . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C61A C62A H62C 110.2 . . ?
C61A C62A H62D 110.2 . . ?
C61A C62A C63A 107.6(17) . . ?
H62C C62A H62D 108.5 . . ?
C63A C62A H62C 110.2 . . ?
C63A C62A H62D 110.2 . . ?
C62 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 C62 103.9(17) . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C62A C63A H63C 110.5 . . ?
C62A C63A H63D 110.4 . . ?
H63C C63A H63D 108.6 . . ?
C64A C63A C62A 106.4(16) . . ?
C64A C63A H63C 110.5 . . ?
C64A C63A H63D 110.4 . . ?
O4 C64 H64A 110.1 . . ?
O4 C64 H64B 110.1 . . ?
C63 C64 O4 108.1(19) . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O4A C64A H64C 110.8 . . ?
O4A C64A H64D 110.8 . . ?
C63A C64A O4A 105.0(15) . . ?
C63A C64A H64C 110.8 . . ?
C63A C64A H64D 110.8 . . ?
H64C C64A H64D 108.8 . . ?
O5 K1A O5 180.0 2_756 . ?
O5 K1A O6 59.85(14) . . ?
O5 K1A O6 120.15(14) 2_756 . ?
O5 K1A O6 120.15(14) . 2_756 ?
O5 K1A O6 59.85(14) 2_756 2_756 ?
O5 K1A O7 118.75(14) . . ?
O5 K1A O7 61.25(14) 2_756 . ?
O5 K1A O7 118.75(14) 2_756 2_756 ?
O5 K1A O7 61.25(14) . 2_756 ?
O5 K1A O8 76.7(2) . . ?
O5 K1A O8 103.3(2) 2_756 . ?
O5 K1A O8 76.7(2) 2_756 2_756 ?
O5 K1A O8 103.3(2) . 2_756 ?
O6 K1A O6 180.0 2_756 . ?
O6 K1A O8 105.7(2) 2_756 2_756 ?
O6 K1A O8 74.3(2) 2_756 . ?
O6 K1A O8 74.3(2) . 2_756 ?
O6 K1A O8 105.7(2) . . ?
O7 K1A O6 119.55(14) . 2_756 ?
O7 K1A O6 119.55(14) 2_756 . ?
O7 K1A O6 60.45(14) 2_756 2_756 ?
O7 K1A O6 60.45(14) . . ?
O7 K1A O7 180.0 . 2_756 ?
O7 K1A O8 107.7(2) 2_756 2_756 ?
O7 K1A O8 72.3(2) 2_756 . ?
O7 K1A O8 107.7(2) . . ?
O7 K1A O8 72.3(2) . 2_756 ?
O8 K1A O8 180.00(4) 2_756 . ?
O8A K1A O5 87.1(4) . . ?
O8A K1A O5 92.9(4) 2_756 . ?
O8A K1A O5 92.9(4) . 2_756 ?
O8A K1A O5 87.1(4) 2_756 2_756 ?
O8A K1A O6 90.0(4) 2_756 2_756 ?
O8A K1A O6 90.0(4) 2_756 . ?
O8A K1A O6 90.0(4) . 2_756 ?
O8A K1A O6 90.0(4) . . ?
O8A K1A O7 99.6(4) . 2_756 ?
O8A K1A O7 80.4(4) 2_756 2_756 ?
O8A K1A O7 99.6(4) 2_756 . ?
O8A K1A O7 80.4(4) . . ?
O8A K1A O8 27.4(3) 2_756 2_756 ?
O8A K1A O8 152.6(3) . 2_756 ?
O8A K1A O8A 180.0 2_756 . ?
C65 O5 K1A 113.9(4) . . ?
C65 O5 C66 112.7(6) . . ?
C66 O5 K1A 116.8(4) . . ?
C67 O6 K1A 113.4(4) . . ?
C68 O6 K1A 114.4(4) . . ?
C68 O6 C67 112.3(6) . . ?
C69 O7 K1A 114.7(4) . . ?
C69 O7 C70 110.9(6) . . ?
C70 O7 K1A 113.8(4) . . ?
C71 O8 K1A 117.2(11) . . ?
C74 O8 K1A 113.4(12) . . ?
C74 O8 C71 99.4(16) . . ?
C71A O8A K1A 112(2) . . ?
C74A O8A K1A 122(2) . . ?
C74A O8A C71A 110.6(16) . . ?
O5 C65 H65A 109.8 . . ?
O5 C65 H65B 109.8 . . ?
O5 C65 C70 109.5(6) . 2_756 ?
H65A C65 H65B 108.2 . . ?
C70 C65 H65A 109.8 2_756 . ?
C70 C65 H65B 109.8 2_756 . ?
O5 C66 H66A 109.7 . . ?
O5 C66 H66B 109.7 . . ?
O5 C66 C67 109.9(5) . . ?
H66A C66 H66B 108.2 . . ?
C67 C66 H66A 109.7 . . ?
C67 C66 H66B 109.7 . . ?
O6 C67 C66 109.5(6) . . ?
O6 C67 H67A 109.8 . . ?
O6 C67 H67B 109.8 . . ?
C66 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
O6 C68 H68A 109.8 . . ?
O6 C68 H68B 109.8 . . ?
O6 C68 C69 109.2(6) . . ?
H68A C68 H68B 108.3 . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
O7 C69 C68 108.2(6) . . ?
O7 C69 H69A 110.1 . . ?
O7 C69 H69B 110.1 . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
O7 C70 C65 109.3(6) . 2_756 ?
O7 C70 H70A 109.8 . . ?
O7 C70 H70B 109.8 . . ?
C65 C70 H70A 109.8 2_756 . ?
C65 C70 H70B 109.8 2_756 . ?
H70A C70 H70B 108.3 . . ?
O8 C71 H71A 111.1 . . ?
O8 C71 H71B 111.1 . . ?
O8 C71 C72 103.2(12) . . ?
H71A C71 H71B 109.1 . . ?
C72 C71 H71A 111.1 . . ?
C72 C71 H71B 111.1 . . ?
O8A C71A H71C 110.1 . . ?
O8A C71A H71D 110.1 . . ?
O8A C71A C72A 108.1(14) . . ?
H71C C71A H71D 108.4 . . ?
C72A C71A H71C 110.1 . . ?
C72A C71A H71D 110.1 . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C71 C72 C73 103.3(12) . . ?
H72A C72 H72B 109.1 . . ?
C73 C72 H72A 111.1 . . ?
C73 C72 H72B 111.1 . . ?
C71A C72A H72C 111.1 . . ?
C71A C72A H72D 111.1 . . ?
H72C C72A H72D 109.1 . . ?
C73A C72A C71A 103.3(12) . . ?
C73A C72A H72C 111.1 . . ?
C73A C72A H72D 111.1 . . ?
C72 C73 H73A 111.5 . . ?
C72 C73 H73B 111.5 . . ?
C72 C73 C74 101.5(12) . . ?
H73A C73 H73B 109.3 . . ?
C74 C73 H73A 111.5 . . ?
C74 C73 H73B 111.5 . . ?
C72A C73A H73C 110.8 . . ?
C72A C73A H73D 110.8 . . ?
C72A C73A C74A 104.6(12) . . ?
H73C C73A H73D 108.9 . . ?
C74A C73A H73C 110.8 . . ?
C74A C73A H73D 110.8 . . ?
O8 C74 C73 100.8(15) . . ?
O8 C74 H74A 111.6 . . ?
O8 C74 H74B 111.6 . . ?
C73 C74 H74A 111.6 . . ?
C73 C74 H74B 111.6 . . ?
H74A C74 H74B 109.4 . . ?
O8A C74A C73A 105.7(15) . . ?
O8A C74A H74C 110.6 . . ?
O8A C74A H74D 110.6 . . ?
C73A C74A H74C 110.6 . . ?
C73A C74A H74D 110.6 . . ?
H74C C74A H74D 108.7 . . ?

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 N1 C8 C7 -37.4(6) . . . . ?
U1 N1 C8 C9 138.1(4) . . . . ?
U1 N1 C13 C14 28.7(5) . . . . ?
U1 N1 C13 C15 -89.5(4) . . . . ?
U1 N1 C13 C16 144.6(3) . . . . ?
U1 N2 C24 C23 -35.9(6) . . . . ?
U1 N2 C24 C25 138.7(4) . . . . ?
U1 N2 C29 C30 141.6(3) . . . . ?
U1 N2 C29 C31 -94.0(4) . . . . ?
U1 N2 C29 C32 24.7(4) . . . . ?
U1 N3 C40 C39 -33.5(6) . . . . ?
U1 N3 C40 C41 142.6(4) . . . . ?
U1 N3 C45 C46 22.6(5) . . . . ?
U1 N3 C45 C47 -95.8(4) . . . . ?
U1 N3 C45 C48 138.5(3) . . . . ?
U1 C1 C2 C3 62.0(4) . . . . ?
U1 C1 C6 C5 -60.7(4) . . . . ?
U1 C1 C7 C8 26.0(5) . . . . ?
U1 C1 C7 C12 -147.4(5) . . . . ?
U1 C2 C3 C4 64.9(4) . . . . ?
U1 C2 C3 C23 -100.4(4) . . . . ?
U1 C3 C4 C5 62.1(4) . . . . ?
U1 C3 C23 C24 27.1(5) . . . . ?
U1 C3 C23 C28 -146.7(4) . . . . ?
U1 C4 C5 C6 64.9(4) . . . . ?
U1 C4 C5 C39 -100.7(4) . . . . ?
U1 C5 C6 C1 60.9(4) . . . . ?
U1 C5 C39 C40 26.0(5) . . . . ?
U1 C5 C39 C44 -151.6(4) . . . . ?
N1 C8 C9 C10 -176.8(5) . . . . ?
N1 C13 C14 C18 -179.8(4) . . . . ?
N1 C13 C15 C19 174.5(4) . . . . ?
N1 C13 C16 C17 -174.0(4) . . . . ?
N2 C24 C25 C26 -174.3(5) . . . . ?
N2 C29 C30 C35 -176.0(4) . . . . ?
N2 C29 C31 C34 175.5(4) . . . . ?
N2 C29 C32 C33 -179.5(4) . . . . ?
N3 C40 C41 C42 -177.3(5) . . . . ?
N3 C45 C46 C50 -179.1(4) . . . . ?
N3 C45 C47 C51 175.5(4) . . . . ?
N3 C45 C48 C49 -174.9(4) . . . . ?
C1 C2 C3 U1 -62.5(4) . . . . ?
C1 C2 C3 C4 2.5(7) . . . . ?
C1 C2 C3 C23 -162.9(5) . . . . ?
C1 C7 C8 N1 1.8(7) . . . . ?
C1 C7 C8 C9 -174.2(5) . . . . ?
C1 C7 C12 C11 175.5(5) . . . . ?
C2 C1 C6 U1 64.0(4) . . . . ?
C2 C1 C6 C5 3.3(7) . . . . ?
C2 C1 C7 C8 -55.6(7) . . . . ?
C2 C1 C7 C12 131.0(6) . . . . ?
C2 C3 C4 U1 -65.0(4) . . . . ?
C2 C3 C4 C5 -2.9(7) . . . . ?
C2 C3 C23 C24 109.6(5) . . . . ?
C2 C3 C23 C28 -64.3(7) . . . . ?
C3 C4 C5 U1 -61.5(4) . . . . ?
C3 C4 C5 C6 3.5(7) . . . . ?
C3 C4 C5 C39 -162.1(4) . . . . ?
C3 C23 C24 N2 0.1(7) . . . . ?
C3 C23 C24 C25 -175.1(4) . . . . ?
C3 C23 C28 C27 174.1(5) . . . . ?
C4 C3 C23 C24 -55.4(6) . . . . ?
C4 C3 C23 C28 130.7(5) . . . . ?
C4 C5 C6 U1 -64.6(4) . . . . ?
C4 C5 C6 C1 -3.7(7) . . . . ?
C4 C5 C39 C40 108.6(5) . . . . ?
C4 C5 C39 C44 -69.0(7) . . . . ?
C5 C39 C40 N3 -0.6(7) . . . . ?
C5 C39 C40 C41 -177.1(5) . . . . ?
C5 C39 C44 C43 178.1(5) . . . . ?
C6 C1 C2 U1 -64.8(4) . . . . ?
C6 C1 C2 C3 -2.7(7) . . . . ?
C6 C1 C7 C8 108.8(6) . . . . ?
C6 C1 C7 C12 -64.6(7) . . . . ?
C6 C5 C39 C40 -56.8(6) . . . . ?
C6 C5 C39 C44 125.6(5) . . . . ?
C7 C1 C2 U1 99.7(4) . . . . ?
C7 C1 C2 C3 161.7(5) . . . . ?
C7 C1 C6 U1 -100.7(4) . . . . ?
C7 C1 C6 C5 -161.4(4) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 N1 C13 C14 -150.9(4) . . . . ?
C8 N1 C13 C15 90.9(5) . . . . ?
C8 N1 C13 C16 -35.0(6) . . . . ?
C8 C7 C12 C11 2.5(9) . . . . ?
C8 C9 C10 C11 1.5(9) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C10 C11 C12 C7 -2.1(10) . . . . ?
C12 C7 C8 N1 175.1(5) . . . . ?
C12 C7 C8 C9 -0.9(8) . . . . ?
C13 N1 C8 C7 142.2(5) . . . . ?
C13 N1 C8 C9 -42.3(7) . . . . ?
C13 C14 C18 C21 -61.6(6) . . . . ?
C13 C14 C18 C22 58.9(5) . . . . ?
C13 C15 C19 C20 58.9(6) . . . . ?
C13 C15 C19 C22 -60.6(5) . . . . ?
C13 C16 C17 C20 -59.3(5) . . . . ?
C13 C16 C17 C21 61.6(6) . . . . ?
C14 C13 C15 C19 57.8(5) . . . . ?
C14 C13 C16 C17 -58.6(5) . . . . ?
C14 C18 C21 C17 60.1(6) . . . . ?
C14 C18 C22 C19 -59.5(5) . . . . ?
C15 C13 C14 C18 -57.9(5) . . . . ?
C15 C13 C16 C17 58.0(5) . . . . ?
C15 C19 C20 C17 -60.1(6) . . . . ?
C15 C19 C22 C18 60.9(6) . . . . ?
C16 C13 C14 C18 59.6(5) . . . . ?
C16 C13 C15 C19 -57.6(5) . . . . ?
C16 C17 C20 C19 60.2(6) . . . . ?
C16 C17 C21 C18 -61.0(6) . . . . ?
C20 C17 C21 C18 59.6(5) . . . . ?
C20 C19 C22 C18 -58.6(6) . . . . ?
C21 C17 C20 C19 -60.7(6) . . . . ?
C21 C18 C22 C19 59.5(6) . . . . ?
C22 C18 C21 C17 -59.2(5) . . . . ?
C22 C19 C20 C17 59.6(6) . . . . ?
C23 C3 C4 U1 100.2(4) . . . . ?
C23 C3 C4 C5 162.3(5) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C24 N2 C29 C30 -36.9(6) . . . . ?
C24 N2 C29 C31 87.6(5) . . . . ?
C24 N2 C29 C32 -153.8(4) . . . . ?
C24 C23 C28 C27 0.6(8) . . . . ?
C24 C25 C26 C27 1.1(9) . . . . ?
C25 C26 C27 C28 -1.7(10) . . . . ?
C26 C27 C28 C23 0.9(9) . . . . ?
C28 C23 C24 N2 173.9(4) . . . . ?
C28 C23 C24 C25 -1.3(7) . . . . ?
C29 N2 C24 C23 142.6(4) . . . . ?
C29 N2 C24 C25 -42.8(7) . . . . ?
C29 C30 C35 C36 61.0(5) . . . . ?
C29 C30 C35 C38 -59.3(6) . . . . ?
C29 C31 C34 C37 -60.0(5) . . . . ?
C29 C31 C34 C38 59.7(5) . . . . ?
C29 C32 C33 C36 -60.2(5) . . . . ?
C29 C32 C33 C37 58.6(5) . . . . ?
C30 C29 C31 C34 -57.9(5) . . . . ?
C30 C29 C32 C33 59.6(5) . . . . ?
C30 C35 C36 C33 -59.7(5) . . . . ?
C30 C35 C38 C34 61.2(6) . . . . ?
C31 C29 C30 C35 57.2(5) . . . . ?
C31 C29 C32 C33 -57.4(5) . . . . ?
C31 C34 C37 C33 60.0(5) . . . . ?
C31 C34 C38 C35 -61.1(6) . . . . ?
C32 C29 C30 C35 -59.0(5) . . . . ?
C32 C29 C31 C34 57.5(5) . . . . ?
C32 C33 C36 C35 58.3(5) . . . . ?
C32 C33 C37 C34 -58.7(5) . . . . ?
C36 C33 C37 C34 59.9(5) . . . . ?
C36 C35 C38 C34 -59.7(6) . . . . ?
C37 C33 C36 C35 -60.6(6) . . . . ?
C37 C34 C38 C35 58.8(6) . . . . ?
C38 C34 C37 C33 -58.9(5) . . . . ?
C38 C35 C36 C33 60.7(5) . . . . ?
C39 C5 C6 U1 101.2(4) . . . . ?
C39 C5 C6 C1 162.2(5) . . . . ?
C39 C40 C41 C42 -1.1(8) . . . . ?
C40 N3 C45 C46 -158.1(4) . . . . ?
C40 N3 C45 C47 83.6(5) . . . . ?
C40 N3 C45 C48 -42.1(6) . . . . ?
C40 C39 C44 C43 0.7(8) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C41 C42 C43 C44 0.4(9) . . . . ?
C42 C43 C44 C39 -1.1(9) . . . . ?
C44 C39 C40 N3 176.9(5) . . . . ?
C44 C39 C40 C41 0.4(7) . . . . ?
C45 N3 C40 C39 147.2(4) . . . . ?
C45 N3 C40 C41 -36.8(7) . . . . ?
C45 C46 C50 C53 -62.2(6) . . . . ?
C45 C46 C50 C54 58.3(6) . . . . ?
C45 C47 C51 C52 58.9(6) . . . . ?
C45 C47 C51 C54 -60.8(6) . . . . ?
C45 C48 C49 C52 -59.6(6) . . . . ?
C45 C48 C49 C53 61.5(6) . . . . ?
C46 C45 C47 C51 58.1(5) . . . . ?
C46 C45 C48 C49 -59.0(5) . . . . ?
C46 C50 C53 C49 60.3(6) . . . . ?
C46 C50 C54 C51 -59.4(6) . . . . ?
C47 C45 C46 C50 -56.9(6) . . . . ?
C47 C45 C48 C49 57.1(5) . . . . ?
C47 C51 C52 C49 -60.3(6) . . . . ?
C47 C51 C54 C50 60.3(6) . . . . ?
C48 C45 C46 C50 60.4(5) . . . . ?
C48 C45 C47 C51 -57.0(5) . . . . ?
C48 C49 C52 C51 61.0(6) . . . . ?
C48 C49 C53 C50 -60.7(6) . . . . ?
C52 C49 C53 C50 60.1(6) . . . . ?
C52 C51 C54 C50 -59.2(6) . . . . ?
C53 C49 C52 C51 -60.4(6) . . . . ?
C53 C50 C54 C51 60.1(6) . . . . ?
C54 C50 C53 C49 -60.0(6) . . . . ?
C54 C51 C52 C49 59.2(6) . . . . ?
K1 O1 C55 C60 54.1(5) . . . 2 ?
K1 O1 C56 C57 -51.2(5) . . . . ?
K1 O2 C57 C56 -52.2(4) . . . . ?
K1 O2 C58 C59 55.9(5) . . . . ?
K1 O3 C59 C58 37.6(6) . . . . ?
K1 O3 C60 C55 -40.8(6) . . . 2 ?
K1 O4 C61 C62 174.1(15) . . . . ?
K1 O4 C64 C63 -163.6(16) . . . . ?
K1 O4A C61A C62A 177(2) . . . . ?
K1 O4A C64A C63A -179(2) . . . . ?
O1 C56 C57 O2 72.0(5) . . . . ?
O2 C58 C59 O3 -62.7(6) . . . . ?
O4 C61 C62 C63 -28(3) . . . . ?
O4A C61A C62A C63A 8(4) . . . . ?
C55 O1 C56 C57 -178.2(5) . . . . ?
C56 O1 C55 C60 -178.4(5) . . . 2 ?
C57 O2 C58 C59 -179.9(4) . . . . ?
C58 O2 C57 C56 -175.7(4) . . . . ?
C59 O3 C60 C55 165.7(5) . . . 2 ?
C60 O3 C59 C58 -169.2(5) . . . . ?
C61 O4 C64 C63 -21(3) . . . . ?
C61 C62 C63 C64 14(3) . . . . ?
C61A O4A C64A C63A 6(4) . . . . ?
C61A C62A C63A C64A -4(5) . . . . ?
C62 C63 C64 O4 4(3) . . . . ?
C62A C63A C64A O4A -1(4) . . . . ?
C64 O4 C61 C62 31(3) . . . . ?
C64A O4A C61A C62A -9(4) . . . . ?
K1A O5 C65 C70 -50.5(7) . . . 2_756 ?
K1A O5 C66 C67 43.4(7) . . . . ?
K1A O6 C67 C66 51.3(6) . . . . ?
K1A O6 C68 C69 -45.4(7) . . . . ?
K1A O7 C69 C68 -52.3(6) . . . . ?
K1A O7 C70 C65 46.3(7) . . . 2_756 ?
K1A O8 C71 C72 -68.6(18) . . . . ?
K1A O8 C74 C73 71.7(16) . . . . ?
K1A O8A C71A C72A 136(3) . . . . ?
K1A O8A C74A C73A -116(2) . . . . ?
O5 C66 C67 O6 -63.4(8) . . . . ?
O6 C68 C69 O7 65.7(7) . . . . ?
O8 C71 C72 C73 -29(2) . . . . ?
O8A C71A C72A C73A -14(5) . . . . ?
C65 O5 C66 C67 178.0(6) . . . . ?
C66 O5 C65 C70 173.5(6) . . . 2_756 ?
C67 O6 C68 C69 -176.4(5) . . . . ?
C68 O6 C67 C66 -177.2(6) . . . . ?
C69 O7 C70 C65 177.4(6) . . . 2_756 ?
C70 O7 C69 C68 177.0(6) . . . . ?
C71 O8 C74 C73 -53.5(18) . . . . ?
C71 C72 C73 C74 -2(2) . . . . ?
C71A O8A C74A C73A 19(5) . . . . ?
C71A C72A C73A C74A 25(4) . . . . ?
C72 C73 C74 O8 35(2) . . . . ?
C72A C73A C74A O8A -28(4) . . . . ?
C74 O8 C71 C72 54(2) . . . . ?
C74A O8A C71A C72A -3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT972_3                   
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From U1             -3.41 eA-3  
RESPONSE: Near heavy metal or incomplete absorption correction
;
# 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_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2351600'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF

_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H60 N6 U, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C76 H104 K N8 O7 U'
_chemical_formula_weight         1518.80
_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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8942(4)
_cell_length_b                   14.6035(5)
_cell_length_c                   19.0556(6)
_cell_angle_alpha                68.468(3)
_cell_angle_beta                 89.387(2)
_cell_angle_gamma                80.974(2)
_cell_volume                     3547.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19482
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.5360
_cell_measurement_theta_min      2.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'block (thick plate)'
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                12206
_reflns_number_total             14506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.127
_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     838
_refine_ls_number_reflns         14506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.016
_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)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,
 H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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 0.19498(2) 0.66725(2) 0.69001(2) 0.01823(5) Uani 1 1 d . . . . .
N1 N 0.27790(19) 0.67357(19) 0.57603(14) 0.0198(6) Uani 1 1 d . . . . .
N2 N 0.01988(19) 0.65943(19) 0.69540(15) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.28683(19) 0.66778(19) 0.79658(14) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.2402(2) 0.4875(2) 0.73885(16) 0.0283(7) Uani 1 1 d . . . . .
N5 N 0.2589(2) 0.4022(3) 0.75664(17) 0.0389(8) Uani 1 1 d . . . . .
N6 N 0.2750(5) 0.3171(3) 0.7735(3) 0.115(2) Uani 1 1 d . . . . .
C1 C 0.2406(2) 0.8513(2) 0.59801(17) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.1477(2) 0.8495(2) 0.56958(17) 0.0180(7) Uani 1 1 d . . . . .
H2 H 0.140018 0.851588 0.519513 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0670(2) 0.8448(2) 0.61436(18) 0.0210(7) Uani 1 1 d . . . . .
C4 C 0.0793(2) 0.8446(2) 0.68771(19) 0.0208(7) Uani 1 1 d . . . . .
H4 H 0.024138 0.843508 0.717767 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1696(2) 0.8461(2) 0.71719(17) 0.0173(7) Uani 1 1 d . . . . .
C6 C 0.2499(2) 0.8525(2) 0.67013(18) 0.0200(7) Uani 1 1 d . . . . .
H6 H 0.311423 0.857817 0.688287 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3299(2) 0.8296(2) 0.55994(17) 0.0191(7) Uani 1 1 d . . . . .
C8 C 0.3471(2) 0.7354(2) 0.55045(17) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.4371(2) 0.7138(3) 0.52069(19) 0.0256(8) Uani 1 1 d . . . . .
H9 H 0.451064 0.653923 0.510877 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5060(3) 0.7765(3) 0.5052(2) 0.0308(9) Uani 1 1 d . . . . .
H10 H 0.566526 0.757968 0.486287 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4885(3) 0.8651(3) 0.5167(2) 0.0323(9) Uani 1 1 d . . . . .
H11 H 0.536215 0.907739 0.506088 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4002(2) 0.8908(3) 0.54380(19) 0.0272(8) Uani 1 1 d . . . . .
H12 H 0.387290 0.952034 0.551642 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2632(2) 0.6029(2) 0.53944(17) 0.0215(7) Uani 1 1 d . . . . .
C14 C 0.1605(2) 0.5765(3) 0.55941(19) 0.0257(8) Uani 1 1 d . . . . .
H14A H 0.157242 0.547678 0.615031 0.031 Uiso 1 1 calc R U . . .
H14B H 0.111575 0.638224 0.540023 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3374(3) 0.5047(2) 0.56781(19) 0.0266(8) Uani 1 1 d . . . . .
H15A H 0.403819 0.519413 0.554243 0.032 Uiso 1 1 calc R U . . .
H15B H 0.337170 0.473591 0.623528 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2623(3) 0.6484(3) 0.45293(18) 0.0264(8) Uani 1 1 d . . . . .
H16A H 0.213294 0.710104 0.434115 0.032 Uiso 1 1 calc R U . . .
H16B H 0.327034 0.666416 0.437109 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2378(3) 0.5749(3) 0.4181(2) 0.0388(10) Uani 1 1 d . . . . .
H17 H 0.238821 0.605822 0.361799 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1357(3) 0.5027(3) 0.5263(2) 0.0366(10) Uani 1 1 d . . . . .
H18 H 0.069186 0.486867 0.541150 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3119(3) 0.4316(3) 0.5327(2) 0.0380(10) Uani 1 1 d . . . . .
H19 H 0.361068 0.368979 0.551239 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3129(3) 0.4799(3) 0.4470(2) 0.0437(11) Uani 1 1 d . . . . .
H20A H 0.378590 0.495905 0.432255 0.052 Uiso 1 1 calc R U . . .
H20B H 0.297808 0.432768 0.423931 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1368(3) 0.5492(3) 0.4403(2) 0.0454(11) Uani 1 1 d . . . . .
H21A H 0.120811 0.501649 0.417938 0.055 Uiso 1 1 calc R U . . .
H21B H 0.087129 0.610361 0.420909 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2102(3) 0.4072(3) 0.5559(2) 0.0437(11) Uani 1 1 d . . . . .
H22A H 0.193636 0.358645 0.534821 0.052 Uiso 1 1 calc R U . . .
H22B H 0.209437 0.376951 0.611630 0.052 Uiso 1 1 calc R U . . .
C23 C -0.0247(2) 0.8189(2) 0.59274(18) 0.0200(7) Uani 1 1 d . . . . .
C24 C -0.0458(2) 0.7217(2) 0.63665(18) 0.0198(7) Uani 1 1 d . . . . .
C25 C -0.1320(2) 0.6999(3) 0.61206(19) 0.0255(8) Uani 1 1 d . . . . .
H25 H -0.148896 0.635591 0.636908 0.031 Uiso 1 1 calc R U . . .
C26 C -0.1926(3) 0.7689(3) 0.5532(2) 0.0299(9) Uani 1 1 d . . . . .
H26 H -0.250937 0.751271 0.540062 0.036 Uiso 1 1 calc R U . . .
C27 C -0.1712(3) 0.8621(3) 0.5131(2) 0.0315(9) Uani 1 1 d . . . . .
H27 H -0.213799 0.908999 0.473001 0.038 Uiso 1 1 calc R U . . .
C28 C -0.0854(3) 0.8855(3) 0.5332(2) 0.0279(8) Uani 1 1 d . . . . .
H28 H -0.068008 0.948785 0.505300 0.034 Uiso 1 1 calc R U . . .
C29 C -0.0152(2) 0.5789(2) 0.75893(17) 0.0200(7) Uani 1 1 d . . . . .
C30 C -0.1149(2) 0.6108(3) 0.78678(19) 0.0261(8) Uani 1 1 d . . . . .
H30A H -0.112037 0.669589 0.800440 0.031 Uiso 1 1 calc R U . . .
H30B H -0.165646 0.630376 0.745551 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0157(3) 0.4836(2) 0.74265(19) 0.0260(8) Uani 1 1 d . . . . .
H31A H -0.062221 0.498044 0.699501 0.031 Uiso 1 1 calc R U . . .
H31B H 0.050101 0.461312 0.728425 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0578(2) 0.5529(3) 0.82652(18) 0.0268(8) Uani 1 1 d . . . . .
H32A H 0.124351 0.533525 0.812023 0.032 Uiso 1 1 calc R U . . .
H32B H 0.057659 0.612575 0.839528 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0322(3) 0.4668(3) 0.89628(19) 0.0358(9) Uani 1 1 d . . . . .
H33 H 0.081836 0.450630 0.938503 0.043 Uiso 1 1 calc R U . . .
C34 C -0.1424(3) 0.5260(3) 0.8554(2) 0.0338(9) Uani 1 1 d . . . . .
H34 H -0.208274 0.547749 0.871083 0.041 Uiso 1 1 calc R U . . .
C35 C -0.0446(3) 0.3999(3) 0.8117(2) 0.0342(9) Uani 1 1 d . . . . .
H35 H -0.046197 0.339295 0.799159 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0305(3) 0.3752(3) 0.8767(2) 0.0408(10) Uani 1 1 d . . . . .
H36A H 0.013596 0.320141 0.921461 0.049 Uiso 1 1 calc R U . . .
H36B H 0.095953 0.352989 0.861905 0.049 Uiso 1 1 calc R U . . .
C37 C -0.0680(3) 0.4990(3) 0.9202(2) 0.0403(10) Uani 1 1 d . . . . .
H37A H -0.085913 0.444081 0.964572 0.048 Uiso 1 1 calc R U . . .
H37B H -0.066968 0.557397 0.934736 0.048 Uiso 1 1 calc R U . . .
C38 C -0.1450(3) 0.4347(3) 0.8346(2) 0.0371(10) Uani 1 1 d . . . . .
H38A H -0.164751 0.380184 0.878307 0.045 Uiso 1 1 calc R U . . .
H38B H -0.193653 0.451959 0.792202 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1867(2) 0.8175(2) 0.79987(18) 0.0208(7) Uani 1 1 d . . . . .
C40 C 0.2487(2) 0.7246(3) 0.83871(18) 0.0240(8) Uani 1 1 d . . . . .
C41 C 0.2619(3) 0.6970(3) 0.91711(19) 0.0319(9) Uani 1 1 d . . . . .
H41 H 0.302506 0.635882 0.945573 0.038 Uiso 1 1 calc R U . . .
C42 C 0.2169(3) 0.7572(3) 0.9540(2) 0.0356(10) Uani 1 1 d . . . . .
H42 H 0.228061 0.736604 1.007050 0.043 Uiso 1 1 calc R U . . .
C43 C 0.1570(3) 0.8453(3) 0.9158(2) 0.0323(9) Uani 1 1 d . . . . .
H43 H 0.125974 0.885198 0.941975 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1423(2) 0.8754(3) 0.8384(2) 0.0275(8) Uani 1 1 d . . . . .
H44 H 0.101055 0.936683 0.811302 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3898(2) 0.6159(2) 0.81277(18) 0.0220(7) Uani 1 1 d . . . . .
C46 C 0.4247(2) 0.6051(3) 0.73889(19) 0.0255(8) Uani 1 1 d . . . . .
H46A H 0.382419 0.566185 0.723796 0.031 Uiso 1 1 calc R U . . .
H46B H 0.418103 0.672160 0.698445 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4030(2) 0.5113(3) 0.8743(2) 0.0297(8) Uani 1 1 d . . . . .
H47A H 0.361725 0.470243 0.860674 0.036 Uiso 1 1 calc R U . . .
H47B H 0.381932 0.515875 0.922802 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4569(2) 0.6785(3) 0.8320(2) 0.0277(8) Uani 1 1 d . . . . .
H48A H 0.438099 0.686610 0.879855 0.033 Uiso 1 1 calc R U . . .
H48B H 0.449222 0.745631 0.791576 0.033 Uiso 1 1 calc R U . . .
C49 C 0.5644(3) 0.6278(3) 0.8399(2) 0.0345(9) Uani 1 1 d . . . . .
H49 H 0.606719 0.669016 0.853211 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5306(2) 0.5535(3) 0.7465(2) 0.0304(8) Uani 1 1 d . . . . .
H50 H 0.549625 0.546448 0.697693 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5105(3) 0.4611(3) 0.8832(2) 0.0376(10) Uani 1 1 d . . . . .
H51 H 0.518208 0.393623 0.924437 0.045 Uiso 1 1 calc R U . . .
C52 C 0.5743(3) 0.5251(3) 0.9030(2) 0.0408(10) Uani 1 1 d . . . . .
H52A H 0.554364 0.532472 0.950922 0.049 Uiso 1 1 calc R U . . .
H52B H 0.643340 0.492030 0.910059 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5953(3) 0.6170(3) 0.7657(2) 0.0341(9) Uani 1 1 d . . . . .
H53A H 0.588623 0.683610 0.724770 0.041 Uiso 1 1 calc R U . . .
H53B H 0.664489 0.584848 0.770908 0.041 Uiso 1 1 calc R U . . .
C54 C 0.5416(3) 0.4505(3) 0.8094(2) 0.0401(10) Uani 1 1 d . . . . .
H54A H 0.500699 0.408787 0.796226 0.048 Uiso 1 1 calc R U . . .
H54B H 0.610452 0.417130 0.815170 0.048 Uiso 1 1 calc R U . . .
K1 K 0.64058(5) -0.01957(6) 0.84385(4) 0.02733(18) Uani 1 1 d . . . . .
O1 O 0.79981(17) -0.13672(19) 0.80717(13) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.63268(17) -0.05017(18) 0.70883(14) 0.0338(6) Uani 1 1 d . . . . .
O3 O 0.75707(18) 0.12374(18) 0.84169(14) 0.0331(6) Uani 1 1 d . . . . .
O4 O 0.56591(18) 0.18796(18) 0.77241(14) 0.0343(6) Uani 1 1 d . . . . .
O5 O 0.63892(19) -0.1304(2) 1.00296(15) 0.0447(7) Uani 1 1 d . . . . .
O6 O 0.47332(19) -0.0943(2) 0.90992(15) 0.0456(7) Uani 1 1 d . . . . .
N7 N 0.8281(2) -0.0811(2) 0.93910(16) 0.0300(7) Uani 1 1 d . . . . .
N8 N 0.4536(2) 0.0447(2) 0.75115(17) 0.0336(7) Uani 1 1 d . . . . .
C55 C 0.8855(3) -0.1635(3) 0.9227(2) 0.0349(9) Uani 1 1 d . . . . .
H55A H 0.855393 -0.224126 0.946224 0.042 Uiso 1 1 calc R U . . .
H55B H 0.952027 -0.177456 0.946301 0.042 Uiso 1 1 calc R U . . .
C56 C 0.8933(3) -0.1433(3) 0.8396(2) 0.0343(9) Uani 1 1 d . . . . .
H56A H 0.918568 -0.079991 0.814523 0.041 Uiso 1 1 calc R U . . .
H56B H 0.939346 -0.197775 0.832387 0.041 Uiso 1 1 calc R U . . .
C57 C 0.8024(3) -0.1118(3) 0.7279(2) 0.0362(9) Uani 1 1 d . . . . .
H57A H 0.856086 -0.156620 0.716427 0.043 Uiso 1 1 calc R U . . .
H57B H 0.814195 -0.042286 0.702933 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7071(3) -0.1226(3) 0.6989(2) 0.0396(10) Uani 1 1 d . . . . .
H58A H 0.710148 -0.112582 0.644662 0.048 Uiso 1 1 calc R U . . .
H58B H 0.692581 -0.190523 0.726818 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5403(3) -0.0576(3) 0.6830(2) 0.0413(10) Uani 1 1 d . . . . .
H59A H 0.517038 -0.117548 0.718655 0.050 Uiso 1 1 calc R U . . .
H59B H 0.544878 -0.063480 0.632878 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4708(3) 0.0346(3) 0.6775(2) 0.0423(10) Uani 1 1 d . . . . .
H60A H 0.496978 0.093816 0.643663 0.051 Uiso 1 1 calc R U . . .
H60B H 0.407660 0.033724 0.654416 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8830(3) 0.0019(3) 0.9217(2) 0.0358(9) Uani 1 1 d . . . . .
H61A H 0.921294 0.005856 0.876806 0.043 Uiso 1 1 calc R U . . .
H61B H 0.929663 -0.011855 0.964636 0.043 Uiso 1 1 calc R U . . .
C62 C 0.8191(3) 0.1003(3) 0.9066(2) 0.0379(10) Uani 1 1 d . . . . .
H62A H 0.779381 0.097012 0.950651 0.045 Uiso 1 1 calc R U . . .
H62B H 0.859745 0.152957 0.898249 0.045 Uiso 1 1 calc R U . . .
C63 C 0.7100(3) 0.2238(3) 0.8147(2) 0.0369(10) Uani 1 1 d . . . . .
H63A H 0.759366 0.268659 0.799815 0.044 Uiso 1 1 calc R U . . .
H63B H 0.672499 0.237416 0.855195 0.044 Uiso 1 1 calc R U . . .
C64 C 0.6429(3) 0.2437(3) 0.7483(2) 0.0356(9) Uani 1 1 d . . . . .
H64A H 0.616187 0.315800 0.725679 0.043 Uiso 1 1 calc R U . . .
H64B H 0.679044 0.224225 0.709533 0.043 Uiso 1 1 calc R U . . .
C65 C 0.4914(3) 0.2168(3) 0.7139(2) 0.0415(10) Uani 1 1 d . . . . .
H65A H 0.520112 0.211894 0.667337 0.050 Uiso 1 1 calc R U . . .
H65B H 0.460262 0.286796 0.702462 0.050 Uiso 1 1 calc R U . . .
C66 C 0.4167(3) 0.1490(3) 0.7395(2) 0.0420(10) Uani 1 1 d . . . . .
H66A H 0.391281 0.152292 0.787397 0.050 Uiso 1 1 calc R U . . .
H66B H 0.361398 0.173853 0.701363 0.050 Uiso 1 1 calc R U . . .
C67 C 0.8040(3) -0.1139(3) 1.0192(2) 0.0436(10) Uani 1 1 d . . . . .
H67A H 0.778340 -0.054214 1.030900 0.052 Uiso 1 1 calc R U . . .
H67B H 0.864671 -0.147384 1.050838 0.052 Uiso 1 1 calc R U . . .
C68 C 0.7312(3) -0.1831(3) 1.0402(2) 0.0479(11) Uani 1 1 d . . . . .
H68A H 0.752893 -0.240571 1.024876 0.057 Uiso 1 1 calc R U . . .
H68B H 0.725111 -0.208688 1.095607 0.057 Uiso 1 1 calc R U . . .
C69 C 0.5662(3) -0.1922(4) 1.0227(3) 0.0611(14) Uani 1 1 d . . . . .
H69A H 0.563692 -0.221864 1.078360 0.073 Uiso 1 1 calc R U . . .
H69B H 0.581994 -0.247145 1.003675 0.073 Uiso 1 1 calc R U . . .
C70 C 0.4707(3) -0.1318(4) 0.9893(3) 0.0612(14) Uani 1 1 d . . . . .
H70A H 0.418807 -0.173518 1.005155 0.073 Uiso 1 1 calc R U . . .
H70B H 0.455803 -0.075823 1.007253 0.073 Uiso 1 1 calc R U . . .
C71 C 0.3822(3) -0.0391(3) 0.8742(2) 0.0474(11) Uani 1 1 d . . . . .
H71A H 0.369616 0.024824 0.882295 0.057 Uiso 1 1 calc R U . . .
H71B H 0.329335 -0.077282 0.896503 0.057 Uiso 1 1 calc R U . . .
C72 C 0.3832(3) -0.0190(3) 0.7916(2) 0.0459(11) Uani 1 1 d . . . . .
H72A H 0.398338 -0.083572 0.784614 0.055 Uiso 1 1 calc R U . . .
H72B H 0.317083 0.013111 0.768603 0.055 Uiso 1 1 calc R U . . .
O7 O 1.0048(3) 0.1353(3) 0.7759(2) 0.0907(12) Uani 1 1 d . . . . .
C73 C 1.0945(5) 0.1661(5) 0.7528(5) 0.110(2) Uani 1 1 d . . . . .
H73A H 1.148044 0.123541 0.789757 0.132 Uiso 1 1 calc R U . . .
H73B H 1.092846 0.236340 0.747569 0.132 Uiso 1 1 calc R U . . .
C74 C 1.1084(5) 0.1550(6) 0.6772(4) 0.115(2) Uani 1 1 d . . . . .
H74A H 1.131496 0.214246 0.640352 0.138 Uiso 1 1 calc R U . . .
H74B H 1.156553 0.094916 0.682509 0.138 Uiso 1 1 calc R U . . .
C75 C 1.0098(5) 0.1455(6) 0.6520(4) 0.113(2) Uani 1 1 d . . . . .
H75A H 0.988789 0.196787 0.601542 0.135 Uiso 1 1 calc R U . . .
H75B H 1.009909 0.078530 0.650252 0.135 Uiso 1 1 calc R U . . .
C76 C 0.9461(5) 0.1609(5) 0.7104(4) 0.104(2) Uani 1 1 d . . . . .
H76A H 0.914239 0.231525 0.693696 0.125 Uiso 1 1 calc R U . . .
H76B H 0.894817 0.118404 0.719891 0.125 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 N1 2.426(3) . ?
U1 N2 2.453(3) . ?
U1 N3 2.413(3) . ?
U1 N4 2.419(3) . ?
U1 C1 2.784(3) . ?
U1 C2 2.790(3) . ?
U1 C3 2.797(3) . ?
U1 C4 2.812(3) . ?
U1 C5 2.813(3) . ?
U1 C6 2.817(3) . ?
N1 C8 1.384(4) . ?
N1 C13 1.480(4) . ?
N2 C24 1.388(4) . ?
N2 C29 1.486(4) . ?
N3 C40 1.398(4) . ?
N3 C45 1.488(4) . ?
N4 N5 1.151(4) . ?
N5 N6 1.147(5) . ?
C1 C2 1.413(4) . ?
C1 C6 1.389(4) . ?
C1 C7 1.481(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 C4 1.409(4) . ?
C3 C23 1.488(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 C6 1.418(4) . ?
C5 C39 1.486(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.435(4) . ?
C7 C12 1.383(4) . ?
C8 C9 1.407(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.543(4) . ?
C13 C15 1.547(5) . ?
C13 C16 1.534(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.517(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.535(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(5) . ?
C17 H17 1.0000 . ?
C17 C20 1.520(6) . ?
C17 C21 1.526(5) . ?
C18 H18 1.0000 . ?
C18 C21 1.527(5) . ?
C18 C22 1.522(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.524(5) . ?
C19 C22 1.532(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.433(4) . ?
C23 C28 1.378(5) . ?
C24 C25 1.413(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.543(4) . ?
C29 C31 1.535(4) . ?
C29 C32 1.543(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.530(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.532(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.542(5) . ?
C33 H33 1.0000 . ?
C33 C36 1.518(5) . ?
C33 C37 1.519(5) . ?
C34 H34 1.0000 . ?
C34 C37 1.514(5) . ?
C34 C38 1.530(5) . ?
C35 H35 1.0000 . ?
C35 C36 1.530(5) . ?
C35 C38 1.524(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.429(5) . ?
C39 C44 1.385(4) . ?
C40 C41 1.403(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.538(4) . ?
C45 C47 1.531(4) . ?
C45 C48 1.535(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.527(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.537(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.541(5) . ?
C49 H49 1.0000 . ?
C49 C52 1.526(5) . ?
C49 C53 1.529(5) . ?
C50 H50 1.0000 . ?
C50 C53 1.523(5) . ?
C50 C54 1.527(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.526(5) . ?
C51 C54 1.523(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
K1 O1 2.823(2) . ?
K1 O2 2.774(2) . ?
K1 O3 2.828(2) . ?
K1 O4 2.851(3) . ?
K1 O5 2.867(3) . ?
K1 O6 2.811(3) . ?
K1 N7 3.009(3) . ?
K1 N8 2.978(3) . ?
O1 C56 1.419(4) . ?
O1 C57 1.420(4) . ?
O2 C58 1.423(4) . ?
O2 C59 1.413(4) . ?
O3 C62 1.417(4) . ?
O3 C63 1.408(4) . ?
O4 C64 1.417(4) . ?
O4 C65 1.427(4) . ?
O5 C68 1.431(5) . ?
O5 C69 1.416(5) . ?
O6 C70 1.409(5) . ?
O6 C71 1.418(5) . ?
N7 C55 1.467(4) . ?
N7 C61 1.467(4) . ?
N7 C67 1.474(4) . ?
N8 C60 1.476(5) . ?
N8 C66 1.464(5) . ?
N8 C72 1.469(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.506(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.493(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.500(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.497(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.491(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.501(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.489(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.477(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.491(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O7 C73 1.403(6) . ?
O7 C76 1.395(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.515(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.500(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.473(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?

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
N1 U1 N2 119.61(9) . . ?
N1 U1 C1 63.22(9) . . ?
N1 U1 C2 66.19(9) . . ?
N1 U1 C3 92.76(9) . . ?
N1 U1 C4 117.05(9) . . ?
N1 U1 C5 114.90(8) . . ?
N1 U1 C6 87.82(9) . . ?
N2 U1 C1 114.62(9) . . ?
N2 U1 C2 87.40(9) . . ?
N2 U1 C3 62.98(9) . . ?
N2 U1 C4 66.50(9) . . ?
N2 U1 C5 92.60(9) . . ?
N2 U1 C6 116.87(9) . . ?
N3 U1 N1 119.26(9) . . ?
N3 U1 N2 121.12(9) . . ?
N3 U1 N4 87.85(9) . . ?
N3 U1 C1 91.74(9) . . ?
N3 U1 C2 116.60(9) . . ?
N3 U1 C3 114.41(9) . . ?
N3 U1 C4 87.55(9) . . ?
N3 U1 C5 62.91(9) . . ?
N3 U1 C6 65.72(9) . . ?
N4 U1 N1 88.87(9) . . ?
N4 U1 N2 92.94(9) . . ?
N4 U1 C1 147.54(9) . . ?
N4 U1 C2 151.02(9) . . ?
N4 U1 C3 152.98(10) . . ?
N4 U1 C4 152.27(9) . . ?
N4 U1 C5 148.44(9) . . ?
N4 U1 C6 147.19(10) . . ?
C1 U1 C2 29.37(9) . . ?
C1 U1 C3 51.86(9) . . ?
C1 U1 C4 59.96(9) . . ?
C1 U1 C5 51.85(9) . . ?
C1 U1 C6 28.71(9) . . ?
C2 U1 C3 28.94(9) . . ?
C2 U1 C4 51.08(9) . . ?
C2 U1 C5 60.29(9) . . ?
C2 U1 C6 51.02(9) . . ?
C3 U1 C4 29.09(9) . . ?
C3 U1 C5 51.62(9) . . ?
C3 U1 C6 59.82(9) . . ?
C4 U1 C5 28.54(9) . . ?
C4 U1 C6 50.61(9) . . ?
C5 U1 C6 29.17(8) . . ?
C8 N1 U1 119.65(19) . . ?
C8 N1 C13 120.1(3) . . ?
C13 N1 U1 119.89(18) . . ?
C24 N2 U1 121.51(19) . . ?
C24 N2 C29 119.0(2) . . ?
C29 N2 U1 119.15(19) . . ?
C40 N3 U1 121.1(2) . . ?
C40 N3 C45 119.0(3) . . ?
C45 N3 U1 119.52(19) . . ?
N5 N4 U1 174.5(3) . . ?
N6 N5 N4 178.1(5) . . ?
C2 C1 U1 75.56(16) . . ?
C2 C1 C7 120.7(3) . . ?
C6 C1 U1 76.99(17) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 118.8(3) . . ?
C7 C1 U1 106.33(19) . . ?
U1 C2 H2 120.5 . . ?
C1 C2 U1 75.08(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 U1 75.83(18) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 U1 75.23(18) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 C23 121.0(3) . . ?
C4 C3 U1 76.04(18) . . ?
C4 C3 C23 119.0(3) . . ?
C23 C3 U1 108.22(19) . . ?
U1 C4 H4 121.4 . . ?
C3 C4 U1 74.87(18) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 U1 75.75(18) . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 U1 75.71(17) . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 C39 120.4(3) . . ?
C6 C5 U1 75.59(17) . . ?
C6 C5 C39 119.8(3) . . ?
C39 C5 U1 106.57(18) . . ?
U1 C6 H6 122.4 . . ?
C1 C6 U1 74.31(17) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 U1 75.24(16) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 117.0(3) . . ?
C12 C7 C1 121.3(3) . . ?
C12 C7 C8 121.1(3) . . ?
N1 C8 C7 117.4(3) . . ?
N1 C8 C9 127.2(3) . . ?
C9 C8 C7 115.1(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
N1 C13 C14 106.1(2) . . ?
N1 C13 C15 113.8(3) . . ?
N1 C13 C16 113.5(3) . . ?
C14 C13 C15 107.9(3) . . ?
C16 C13 C14 106.2(3) . . ?
C16 C13 C15 108.8(3) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C18 C14 C13 112.0(3) . . ?
C18 C14 H14A 109.2 . . ?
C18 C14 H14B 109.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C19 C15 C13 110.7(3) . . ?
C19 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C13 111.1(3) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17 109.5 . . ?
C20 C17 C16 109.5(3) . . ?
C20 C17 H17 109.5 . . ?
C20 C17 C21 109.2(3) . . ?
C21 C17 C16 109.7(3) . . ?
C21 C17 H17 109.5 . . ?
C14 C18 H18 109.4 . . ?
C14 C18 C21 109.0(3) . . ?
C14 C18 C22 109.7(3) . . ?
C21 C18 H18 109.4 . . ?
C22 C18 H18 109.4 . . ?
C22 C18 C21 109.8(3) . . ?
C15 C19 H19 109.6 . . ?
C20 C19 C15 109.1(3) . . ?
C20 C19 H19 109.6 . . ?
C20 C19 C22 109.9(3) . . ?
C22 C19 C15 109.0(3) . . ?
C22 C19 H19 109.6 . . ?
C17 C20 C19 110.1(3) . . ?
C17 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C17 C21 C18 109.2(3) . . ?
C17 C21 H21A 109.8 . . ?
C17 C21 H21B 109.8 . . ?
C18 C21 H21A 109.8 . . ?
C18 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C18 C22 C19 109.3(3) . . ?
C18 C22 H22A 109.8 . . ?
C18 C22 H22B 109.8 . . ?
C19 C22 H22A 109.8 . . ?
C19 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C3 116.6(3) . . ?
C28 C23 C3 121.1(3) . . ?
C28 C23 C24 122.3(3) . . ?
N2 C24 C23 118.2(3) . . ?
N2 C24 C25 127.6(3) . . ?
C25 C24 C23 114.1(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.8(3) . . ?
C28 C27 H27 121.1 . . ?
C23 C28 C27 121.4(3) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
N2 C29 C30 114.4(3) . . ?
N2 C29 C31 113.0(3) . . ?
N2 C29 C32 106.1(2) . . ?
C31 C29 C30 110.3(3) . . ?
C31 C29 C32 107.6(3) . . ?
C32 C29 C30 104.8(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C34 C30 C29 111.1(3) . . ?
C34 C30 H30A 109.4 . . ?
C34 C30 H30B 109.4 . . ?
C29 C31 H31A 109.4 . . ?
C29 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C35 C31 C29 111.3(3) . . ?
C35 C31 H31A 109.4 . . ?
C35 C31 H31B 109.4 . . ?
C29 C32 H32A 109.3 . . ?
C29 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C29 111.7(3) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33 109.6 . . ?
C36 C33 C32 109.8(3) . . ?
C36 C33 H33 109.6 . . ?
C36 C33 C37 109.2(3) . . ?
C37 C33 C32 108.8(3) . . ?
C37 C33 H33 109.6 . . ?
C30 C34 H34 109.4 . . ?
C30 C34 C38 109.3(3) . . ?
C37 C34 C30 109.9(3) . . ?
C37 C34 H34 109.4 . . ?
C37 C34 C38 109.4(3) . . ?
C38 C34 H34 109.4 . . ?
C31 C35 H35 109.7 . . ?
C36 C35 C31 108.7(3) . . ?
C36 C35 H35 109.7 . . ?
C38 C35 C31 109.4(3) . . ?
C38 C35 H35 109.7 . . ?
C38 C35 C36 109.5(3) . . ?
C33 C36 C35 109.8(3) . . ?
C33 C36 H36A 109.7 . . ?
C33 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C33 C37 H37A 109.8 . . ?
C33 C37 H37B 109.8 . . ?
C34 C37 C33 109.4(3) . . ?
C34 C37 H37A 109.8 . . ?
C34 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C34 C38 H38A 109.7 . . ?
C34 C38 H38B 109.7 . . ?
C35 C38 C34 109.9(3) . . ?
C35 C38 H38A 109.7 . . ?
C35 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C5 116.5(3) . . ?
C44 C39 C5 122.3(3) . . ?
C44 C39 C40 121.2(3) . . ?
N3 C40 C39 117.9(3) . . ?
N3 C40 C41 126.1(3) . . ?
C41 C40 C39 116.0(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
N3 C45 C46 106.2(3) . . ?
N3 C45 C47 114.3(3) . . ?
N3 C45 C48 112.1(3) . . ?
C47 C45 C46 107.7(3) . . ?
C47 C45 C48 109.7(3) . . ?
C48 C45 C46 106.4(3) . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C50 C46 C45 112.4(3) . . ?
C50 C46 H46A 109.1 . . ?
C50 C46 H46B 109.1 . . ?
C45 C47 H47A 109.6 . . ?
C45 C47 H47B 109.6 . . ?
C45 C47 C51 110.5(3) . . ?
H47A C47 H47B 108.1 . . ?
C51 C47 H47A 109.6 . . ?
C51 C47 H47B 109.6 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 C49 110.7(3) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49 109.4 . . ?
C52 C49 C48 108.4(3) . . ?
C52 C49 H49 109.4 . . ?
C52 C49 C53 110.0(3) . . ?
C53 C49 C48 110.1(3) . . ?
C53 C49 H49 109.4 . . ?
C46 C50 H50 109.7 . . ?
C53 C50 C46 108.5(3) . . ?
C53 C50 H50 109.7 . . ?
C53 C50 C54 109.9(3) . . ?
C54 C50 C46 109.4(3) . . ?
C54 C50 H50 109.7 . . ?
C47 C51 H51 109.5 . . ?
C52 C51 C47 109.6(3) . . ?
C52 C51 H51 109.5 . . ?
C54 C51 C47 109.5(3) . . ?
C54 C51 H51 109.5 . . ?
C54 C51 C52 109.2(3) . . ?
C49 C52 C51 110.0(3) . . ?
C49 C52 H52A 109.7 . . ?
C49 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C49 C53 H53A 109.9 . . ?
C49 C53 H53B 109.9 . . ?
C50 C53 C49 108.8(3) . . ?
C50 C53 H53A 109.9 . . ?
C50 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C50 C54 H54A 109.7 . . ?
C50 C54 H54B 109.7 . . ?
C51 C54 C50 109.6(3) . . ?
C51 C54 H54A 109.7 . . ?
C51 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O1 K1 O3 91.46(7) . . ?
O1 K1 O4 129.74(7) . . ?
O1 K1 O5 99.77(8) . . ?
O1 K1 N7 60.87(7) . . ?
O1 K1 N8 120.37(8) . . ?
O2 K1 O1 60.43(7) . . ?
O2 K1 O3 113.84(7) . . ?
O2 K1 O4 92.36(8) . . ?
O2 K1 O5 139.15(8) . . ?
O2 K1 O6 100.55(8) . . ?
O2 K1 N7 120.55(8) . . ?
O2 K1 N8 60.62(8) . . ?
O3 K1 O4 59.99(7) . . ?
O3 K1 O5 101.10(8) . . ?
O3 K1 N7 59.46(8) . . ?
O3 K1 N8 119.79(8) . . ?
O4 K1 O5 124.31(8) . . ?
O4 K1 N7 118.57(8) . . ?
O4 K1 N8 60.51(8) . . ?
O5 K1 N7 60.53(8) . . ?
O5 K1 N8 119.07(8) . . ?
O6 K1 O1 123.44(8) . . ?
O6 K1 O3 140.46(8) . . ?
O6 K1 O4 101.32(8) . . ?
O6 K1 O5 58.65(8) . . ?
O6 K1 N7 118.66(8) . . ?
O6 K1 N8 61.12(8) . . ?
N8 K1 N7 178.72(9) . . ?
C56 O1 K1 117.7(2) . . ?
C56 O1 C57 111.4(3) . . ?
C57 O1 K1 111.2(2) . . ?
C58 O2 K1 117.1(2) . . ?
C59 O2 K1 116.8(2) . . ?
C59 O2 C58 111.2(3) . . ?
C62 O3 K1 116.7(2) . . ?
C63 O3 K1 116.1(2) . . ?
C63 O3 C62 112.2(3) . . ?
C64 O4 K1 110.7(2) . . ?
C64 O4 C65 111.1(3) . . ?
C65 O4 K1 117.6(2) . . ?
C68 O5 K1 116.1(2) . . ?
C69 O5 K1 113.6(2) . . ?
C69 O5 C68 111.3(3) . . ?
C70 O6 K1 118.6(2) . . ?
C70 O6 C71 112.3(3) . . ?
C71 O6 K1 116.4(2) . . ?
C55 N7 K1 107.1(2) . . ?
C55 N7 C61 110.0(3) . . ?
C55 N7 C67 110.8(3) . . ?
C61 N7 K1 111.4(2) . . ?
C61 N7 C67 109.2(3) . . ?
C67 N7 K1 108.3(2) . . ?
C60 N8 K1 109.4(2) . . ?
C66 N8 K1 108.9(2) . . ?
C66 N8 C60 109.8(3) . . ?
C66 N8 C72 110.2(3) . . ?
C72 N8 K1 108.7(2) . . ?
C72 N8 C60 109.9(3) . . ?
N7 C55 H55A 108.8 . . ?
N7 C55 H55B 108.8 . . ?
N7 C55 C56 113.8(3) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
O1 C56 C55 109.3(3) . . ?
O1 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
O1 C57 H57A 109.9 . . ?
O1 C57 H57B 109.9 . . ?
O1 C57 C58 109.0(3) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
O2 C58 C57 108.7(3) . . ?
O2 C58 H58A 110.0 . . ?
O2 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.3 . . ?
O2 C59 H59A 110.1 . . ?
O2 C59 H59B 110.1 . . ?
O2 C59 C60 108.0(3) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
N8 C60 C59 113.5(3) . . ?
N8 C60 H60A 108.9 . . ?
N8 C60 H60B 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N7 C61 H61A 109.0 . . ?
N7 C61 H61B 109.0 . . ?
N7 C61 C62 113.0(3) . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
O3 C62 C61 109.2(3) . . ?
O3 C62 H62A 109.8 . . ?
O3 C62 H62B 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
O3 C63 H63A 109.6 . . ?
O3 C63 H63B 109.6 . . ?
O3 C63 C64 110.2(3) . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
O4 C64 C63 109.0(3) . . ?
O4 C64 H64A 109.9 . . ?
O4 C64 H64B 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O4 C65 H65A 109.9 . . ?
O4 C65 H65B 109.9 . . ?
O4 C65 C66 108.9(3) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
N8 C66 C65 114.2(3) . . ?
N8 C66 H66A 108.7 . . ?
N8 C66 H66B 108.7 . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N7 C67 H67A 108.6 . . ?
N7 C67 H67B 108.6 . . ?
N7 C67 C68 114.4(3) . . ?
H67A C67 H67B 107.6 . . ?
C68 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
O5 C68 C67 109.0(3) . . ?
O5 C68 H68A 109.9 . . ?
O5 C68 H68B 109.9 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
O5 C69 H69A 109.8 . . ?
O5 C69 H69B 109.8 . . ?
O5 C69 C70 109.2(4) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
O6 C70 C69 109.5(4) . . ?
O6 C70 H70A 109.8 . . ?
O6 C70 H70B 109.8 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.2 . . ?
O6 C71 H71A 109.7 . . ?
O6 C71 H71B 109.7 . . ?
O6 C71 C72 109.8(3) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
N8 C72 C71 114.6(3) . . ?
N8 C72 H72A 108.6 . . ?
N8 C72 H72B 108.6 . . ?
C71 C72 H72A 108.6 . . ?
C71 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C76 O7 C73 106.7(5) . . ?
O7 C73 H73A 110.7 . . ?
O7 C73 H73B 110.7 . . ?
O7 C73 C74 105.1(5) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C75 C74 C73 105.4(5) . . ?
C75 C74 H74A 110.7 . . ?
C75 C74 H74B 110.7 . . ?
C74 C75 H75A 111.1 . . ?
C74 C75 H75B 111.1 . . ?
H75A C75 H75B 109.1 . . ?
C76 C75 C74 103.3(6) . . ?
C76 C75 H75A 111.1 . . ?
C76 C75 H75B 111.1 . . ?
O7 C76 C75 107.4(5) . . ?
O7 C76 H76A 110.2 . . ?
O7 C76 H76B 110.2 . . ?
C75 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?

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 N1 C8 C7 -36.0(4) . . . . ?
U1 N1 C8 C9 138.9(3) . . . . ?
U1 N1 C13 C14 28.0(3) . . . . ?
U1 N1 C13 C15 -90.5(3) . . . . ?
U1 N1 C13 C16 144.3(2) . . . . ?
U1 N2 C24 C23 -30.9(4) . . . . ?
U1 N2 C24 C25 146.8(3) . . . . ?
U1 N2 C29 C30 144.0(2) . . . . ?
U1 N2 C29 C31 -88.6(3) . . . . ?
U1 N2 C29 C32 29.0(3) . . . . ?
U1 N3 C40 C39 -33.6(4) . . . . ?
U1 N3 C40 C41 143.5(3) . . . . ?
U1 N3 C45 C46 20.1(3) . . . . ?
U1 N3 C45 C47 -98.5(3) . . . . ?
U1 N3 C45 C48 135.9(2) . . . . ?
U1 C1 C2 C3 63.1(3) . . . . ?
U1 C1 C6 C5 -61.3(3) . . . . ?
U1 C1 C7 C8 25.8(3) . . . . ?
U1 C1 C7 C12 -145.4(3) . . . . ?
U1 C2 C3 C4 64.5(3) . . . . ?
U1 C2 C3 C23 -102.6(3) . . . . ?
U1 C3 C4 C5 62.1(3) . . . . ?
U1 C3 C23 C24 23.8(3) . . . . ?
U1 C3 C23 C28 -155.9(3) . . . . ?
U1 C4 C5 C6 64.7(2) . . . . ?
U1 C4 C5 C39 -101.0(3) . . . . ?
U1 C5 C6 C1 60.8(3) . . . . ?
U1 C5 C39 C40 26.0(3) . . . . ?
U1 C5 C39 C44 -151.4(2) . . . . ?
N1 C8 C9 C10 -172.0(3) . . . . ?
N1 C13 C14 C18 -179.2(3) . . . . ?
N1 C13 C15 C19 174.9(3) . . . . ?
N1 C13 C16 C17 -175.0(3) . . . . ?
N2 C24 C25 C26 179.1(3) . . . . ?
N2 C29 C30 C34 -176.2(3) . . . . ?
N2 C29 C31 C35 175.6(3) . . . . ?
N2 C29 C32 C33 -177.9(3) . . . . ?
N3 C40 C41 C42 -177.0(3) . . . . ?
N3 C45 C46 C50 179.5(3) . . . . ?
N3 C45 C47 C51 176.2(3) . . . . ?
N3 C45 C48 C49 -173.9(3) . . . . ?
C1 C2 C3 U1 -62.7(3) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C1 C2 C3 C23 -165.4(3) . . . . ?
C1 C7 C8 N1 1.4(4) . . . . ?
C1 C7 C8 C9 -174.2(3) . . . . ?
C1 C7 C12 C11 172.2(3) . . . . ?
C2 C1 C6 U1 65.1(2) . . . . ?
C2 C1 C6 C5 3.8(4) . . . . ?
C2 C1 C7 C8 -56.8(4) . . . . ?
C2 C1 C7 C12 132.0(3) . . . . ?
C2 C3 C4 U1 -64.1(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C3 C23 C24 107.2(3) . . . . ?
C2 C3 C23 C28 -72.5(4) . . . . ?
C3 C4 C5 U1 -61.7(3) . . . . ?
C3 C4 C5 C6 3.0(4) . . . . ?
C3 C4 C5 C39 -162.7(3) . . . . ?
C3 C23 C24 N2 0.0(4) . . . . ?
C3 C23 C24 C25 -178.0(3) . . . . ?
C3 C23 C28 C27 -179.5(3) . . . . ?
C4 C3 C23 C24 -59.9(4) . . . . ?
C4 C3 C23 C28 120.3(4) . . . . ?
C4 C5 C6 U1 -64.7(2) . . . . ?
C4 C5 C6 C1 -3.9(4) . . . . ?
C4 C5 C39 C40 108.9(3) . . . . ?
C4 C5 C39 C44 -68.5(4) . . . . ?
C5 C39 C40 N3 -0.8(4) . . . . ?
C5 C39 C40 C41 -178.1(3) . . . . ?
C5 C39 C44 C43 177.8(3) . . . . ?
C6 C1 C2 U1 -65.8(3) . . . . ?
C6 C1 C2 C3 -2.7(4) . . . . ?
C6 C1 C7 C8 109.7(3) . . . . ?
C6 C1 C7 C12 -61.5(4) . . . . ?
C6 C5 C39 C40 -56.6(4) . . . . ?
C6 C5 C39 C44 126.0(3) . . . . ?
C7 C1 C2 U1 100.6(3) . . . . ?
C7 C1 C2 C3 163.8(3) . . . . ?
C7 C1 C6 U1 -101.7(3) . . . . ?
C7 C1 C6 C5 -162.9(3) . . . . ?
C7 C8 C9 C10 3.0(5) . . . . ?
C8 N1 C13 C14 -159.3(3) . . . . ?
C8 N1 C13 C15 82.2(3) . . . . ?
C8 N1 C13 C16 -43.1(4) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C8 C9 C10 C11 -1.6(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 0.3(5) . . . . ?
C12 C7 C8 N1 172.7(3) . . . . ?
C12 C7 C8 C9 -2.9(5) . . . . ?
C13 N1 C8 C7 151.3(3) . . . . ?
C13 N1 C8 C9 -33.8(5) . . . . ?
C13 C14 C18 C21 -61.2(4) . . . . ?
C13 C14 C18 C22 59.1(4) . . . . ?
C13 C15 C19 C20 59.3(4) . . . . ?
C13 C15 C19 C22 -60.7(4) . . . . ?
C13 C16 C17 C20 -59.0(4) . . . . ?
C13 C16 C17 C21 60.8(4) . . . . ?
C14 C13 C15 C19 57.4(3) . . . . ?
C14 C13 C16 C17 -58.8(4) . . . . ?
C14 C18 C21 C17 59.3(4) . . . . ?
C14 C18 C22 C19 -60.2(4) . . . . ?
C15 C13 C14 C18 -56.8(4) . . . . ?
C15 C13 C16 C17 57.1(4) . . . . ?
C15 C19 C20 C17 -60.4(4) . . . . ?
C15 C19 C22 C18 61.1(4) . . . . ?
C16 C13 C14 C18 59.7(4) . . . . ?
C16 C13 C15 C19 -57.4(3) . . . . ?
C16 C17 C20 C19 60.1(4) . . . . ?
C16 C17 C21 C18 -59.4(4) . . . . ?
C20 C17 C21 C18 60.6(4) . . . . ?
C20 C19 C22 C18 -58.5(4) . . . . ?
C21 C17 C20 C19 -59.9(4) . . . . ?
C21 C18 C22 C19 59.6(4) . . . . ?
C22 C18 C21 C17 -60.9(4) . . . . ?
C22 C19 C20 C17 59.0(4) . . . . ?
C23 C3 C4 U1 103.3(3) . . . . ?
C23 C3 C4 C5 165.5(3) . . . . ?
C23 C24 C25 C26 -3.1(5) . . . . ?
C24 N2 C29 C30 -42.7(4) . . . . ?
C24 N2 C29 C31 84.6(4) . . . . ?
C24 N2 C29 C32 -157.7(3) . . . . ?
C24 C23 C28 C27 0.8(5) . . . . ?
C24 C25 C26 C27 2.2(5) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C23 -1.9(5) . . . . ?
C28 C23 C24 N2 179.7(3) . . . . ?
C28 C23 C24 C25 1.7(5) . . . . ?
C29 N2 C24 C23 156.0(3) . . . . ?
C29 N2 C24 C25 -26.3(5) . . . . ?
C29 C30 C34 C37 62.0(4) . . . . ?
C29 C30 C34 C38 -58.1(4) . . . . ?
C29 C31 C35 C36 -61.6(4) . . . . ?
C29 C31 C35 C38 58.0(4) . . . . ?
C29 C32 C33 C36 58.0(4) . . . . ?
C29 C32 C33 C37 -61.6(4) . . . . ?
C30 C29 C31 C35 -55.0(4) . . . . ?
C30 C29 C32 C33 60.7(4) . . . . ?
C30 C34 C37 C33 -59.4(4) . . . . ?
C30 C34 C38 C35 61.0(4) . . . . ?
C31 C29 C30 C34 55.2(4) . . . . ?
C31 C29 C32 C33 -56.8(4) . . . . ?
C31 C35 C36 C33 60.6(4) . . . . ?
C31 C35 C38 C34 -60.8(4) . . . . ?
C32 C29 C30 C34 -60.4(3) . . . . ?
C32 C29 C31 C35 58.8(4) . . . . ?
C32 C33 C36 C35 -59.0(4) . . . . ?
C32 C33 C37 C34 58.6(4) . . . . ?
C36 C33 C37 C34 -61.3(4) . . . . ?
C36 C35 C38 C34 58.3(4) . . . . ?
C37 C33 C36 C35 60.4(4) . . . . ?
C37 C34 C38 C35 -59.4(4) . . . . ?
C38 C34 C37 C33 60.7(4) . . . . ?
C38 C35 C36 C33 -58.9(4) . . . . ?
C39 C5 C6 U1 101.1(3) . . . . ?
C39 C5 C6 C1 161.9(3) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 N3 C45 C46 -153.3(3) . . . . ?
C40 N3 C45 C47 88.2(3) . . . . ?
C40 N3 C45 C48 -37.5(4) . . . . ?
C40 C39 C44 C43 0.5(5) . . . . ?
C40 C41 C42 C43 0.7(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C39 0.3(5) . . . . ?
C44 C39 C40 N3 176.7(3) . . . . ?
C44 C39 C40 C41 -0.7(5) . . . . ?
C45 N3 C40 C39 139.7(3) . . . . ?
C45 N3 C40 C41 -43.3(4) . . . . ?
C45 C46 C50 C53 -61.7(4) . . . . ?
C45 C46 C50 C54 58.2(4) . . . . ?
C45 C47 C51 C52 58.4(4) . . . . ?
C45 C47 C51 C54 -61.4(4) . . . . ?
C45 C48 C49 C52 -59.8(4) . . . . ?
C45 C48 C49 C53 60.5(4) . . . . ?
C46 C45 C47 C51 58.5(4) . . . . ?
C46 C45 C48 C49 -58.2(3) . . . . ?
C46 C50 C53 C49 59.6(4) . . . . ?
C46 C50 C54 C51 -58.3(4) . . . . ?
C47 C45 C46 C50 -57.7(4) . . . . ?
C47 C45 C48 C49 58.0(4) . . . . ?
C47 C51 C52 C49 -60.7(4) . . . . ?
C47 C51 C54 C50 60.4(4) . . . . ?
C48 C45 C46 C50 59.9(4) . . . . ?
C48 C45 C47 C51 -56.9(4) . . . . ?
C48 C49 C52 C51 61.0(4) . . . . ?
C48 C49 C53 C50 -60.0(4) . . . . ?
C52 C49 C53 C50 59.4(4) . . . . ?
C52 C51 C54 C50 -59.6(4) . . . . ?
C53 C49 C52 C51 -59.4(4) . . . . ?
C53 C50 C54 C51 60.7(4) . . . . ?
C54 C50 C53 C49 -60.0(4) . . . . ?
C54 C51 C52 C49 59.2(4) . . . . ?
K1 O1 C56 C55 46.4(3) . . . . ?
K1 O1 C57 C58 -55.9(3) . . . . ?
K1 O2 C58 C57 -41.6(4) . . . . ?
K1 O2 C59 C60 55.6(4) . . . . ?
K1 O3 C62 C61 55.3(3) . . . . ?
K1 O3 C63 C64 -40.2(4) . . . . ?
K1 O4 C64 C63 -57.0(3) . . . . ?
K1 O4 C65 C66 45.6(4) . . . . ?
K1 O5 C68 C67 49.5(4) . . . . ?
K1 O5 C69 C70 -52.5(4) . . . . ?
K1 O6 C70 C69 -42.2(5) . . . . ?
K1 O6 C71 C72 50.1(4) . . . . ?
K1 N7 C55 C56 48.7(3) . . . . ?
K1 N7 C61 C62 38.3(4) . . . . ?
K1 N7 C67 C68 46.6(4) . . . . ?
K1 N8 C60 C59 39.7(4) . . . . ?
K1 N8 C66 C65 48.4(4) . . . . ?
K1 N8 C72 C71 42.9(4) . . . . ?
O1 C57 C58 O2 65.6(4) . . . . ?
O2 C59 C60 N8 -64.5(4) . . . . ?
O3 C63 C64 O4 66.4(4) . . . . ?
O4 C65 C66 N8 -64.9(4) . . . . ?
O5 C69 C70 O6 62.6(5) . . . . ?
O6 C71 C72 N8 -64.3(5) . . . . ?
N7 C55 C56 O1 -66.4(4) . . . . ?
N7 C61 C62 O3 -62.9(4) . . . . ?
N7 C67 C68 O5 -66.9(4) . . . . ?
C55 N7 C61 C62 156.8(3) . . . . ?
C55 N7 C67 C68 -70.7(4) . . . . ?
C56 O1 C57 C58 170.6(3) . . . . ?
C57 O1 C56 C55 176.5(3) . . . . ?
C58 O2 C59 C60 -166.4(3) . . . . ?
C59 O2 C58 C57 -179.4(3) . . . . ?
C60 N8 C66 C65 -71.4(4) . . . . ?
C60 N8 C72 C71 162.6(3) . . . . ?
C61 N7 C55 C56 -72.4(4) . . . . ?
C61 N7 C67 C68 168.0(3) . . . . ?
C62 O3 C63 C64 -177.9(3) . . . . ?
C63 O3 C62 C61 -167.3(3) . . . . ?
C64 O4 C65 C66 174.5(3) . . . . ?
C65 O4 C64 C63 170.4(3) . . . . ?
C66 N8 C60 C59 159.1(3) . . . . ?
C66 N8 C72 C71 -76.4(4) . . . . ?
C67 N7 C55 C56 166.7(3) . . . . ?
C67 N7 C61 C62 -81.3(4) . . . . ?
C68 O5 C69 C70 174.2(4) . . . . ?
C69 O5 C68 C67 -178.4(4) . . . . ?
C70 O6 C71 C72 -168.6(4) . . . . ?
C71 O6 C70 C69 177.4(4) . . . . ?
C72 N8 C60 C59 -79.5(4) . . . . ?
C72 N8 C66 C65 167.5(3) . . . . ?
O7 C73 C74 C75 15.8(8) . . . . ?
C73 O7 C76 C75 36.5(7) . . . . ?
C73 C74 C75 C76 5.0(8) . . . . ?
C74 C75 C76 O7 -24.7(8) . . . . ?
C76 O7 C73 C74 -32.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: Several low-order reflections might have been 'Omitted' 
from the (final) least-squares refinement
;
# 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_3_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2351601'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF

_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H60 N6 U'
_chemical_formula_sum            'C54 H60 N6 U'
_chemical_formula_weight         1031.11
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3775(5)
_cell_length_b                   10.9395(3)
_cell_length_c                   19.6244(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.369(2)
_cell_angle_gamma                90
_cell_volume                     4355.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27008
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.4400
_cell_measurement_theta_min      2.3850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.486
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega 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                9134
_reflns_number_total             11317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.038
_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)+(0.0417P)²+1.7361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C29(H29), C31(H31), C37(H37), C39(H39), C41(H41), C47(H47),
 C49(H49), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B),
  C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_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 0.24747(2) 0.65959(2) 0.30158(2) 0.02135(4) Uani 1 1 d . . . . .
N1 N 0.15320(12) 0.5422(2) 0.27243(13) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.31377(12) 0.6161(2) 0.39928(12) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.26657(12) 0.8305(2) 0.23863(13) 0.0240(5) Uani 1 1 d . . . . .
N4 N 0.31047(13) 0.5400(2) 0.23907(13) 0.0301(6) Uani 1 1 d . . . . .
N5 N 0.33399(13) 0.4714(3) 0.20409(14) 0.0347(6) Uani 1 1 d . . . . .
N6 N 0.3554(2) 0.3995(5) 0.1683(3) 0.0937(15) Uani 1 1 d . . . . .
C1 C 0.13628(15) 0.6911(3) 0.38307(16) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.19024(16) 0.7140(3) 0.42951(16) 0.0300(7) Uani 1 1 d . . . . .
H2 H 0.198426 0.661768 0.468033 0.036 Uiso 1 1 calc R U . . .
C3 C 0.23348(16) 0.8126(3) 0.42142(15) 0.0266(7) Uani 1 1 d . . . . .
C4 C 0.21801(15) 0.8925(3) 0.36663(16) 0.0284(7) Uani 1 1 d . . . . .
H4 H 0.244865 0.962437 0.361977 0.034 Uiso 1 1 calc R U . . .
C5 C 0.16398(15) 0.8721(3) 0.31847(16) 0.0279(7) Uani 1 1 d . . . . .
C6 C 0.12231(15) 0.7734(3) 0.32830(16) 0.0305(7) Uani 1 1 d . . . . .
H6 H 0.083957 0.761625 0.297599 0.037 Uiso 1 1 calc R U . . .
C7 C 0.10526(15) 0.5681(3) 0.38098(16) 0.0304(7) Uani 1 1 d . . . . .
C8 C 0.11591(15) 0.4943(3) 0.32323(16) 0.0307(7) Uani 1 1 d . . . . .
C9 C 0.09231(18) 0.3736(3) 0.32499(19) 0.0413(8) Uani 1 1 d . . . . .
H9 H 0.096997 0.320896 0.287255 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0624(2) 0.3300(3) 0.3807(2) 0.0483(10) Uani 1 1 d . . . . .
H10 H 0.047594 0.247680 0.380571 0.058 Uiso 1 1 calc R U . . .
C11 C 0.05356(18) 0.4021(4) 0.43569(19) 0.0455(9) Uani 1 1 d . . . . .
H11 H 0.032656 0.370663 0.473260 0.055 Uiso 1 1 calc R U . . .
C12 C 0.07545(16) 0.5217(3) 0.43607(18) 0.0381(8) Uani 1 1 d . . . . .
H12 H 0.070008 0.572476 0.474416 0.046 Uiso 1 1 calc R U . . .
C13 C 0.30113(16) 0.8108(3) 0.45664(16) 0.0275(7) Uani 1 1 d . . . . .
C14 C 0.34127(15) 0.7104(3) 0.44256(15) 0.0259(6) Uani 1 1 d . . . . .
C15 C 0.40750(16) 0.7170(3) 0.46813(17) 0.0350(7) Uani 1 1 d . . . . .
H15 H 0.436440 0.652323 0.458712 0.042 Uiso 1 1 calc R U . . .
C16 C 0.43195(19) 0.8155(3) 0.50686(19) 0.0395(8) Uani 1 1 d . . . . .
H16 H 0.477277 0.817027 0.523397 0.047 Uiso 1 1 calc R U . . .
C17 C 0.39234(19) 0.9103(3) 0.52175(18) 0.0406(9) Uani 1 1 d . . . . .
H17 H 0.409418 0.976178 0.549565 0.049 Uiso 1 1 calc R U . . .
C18 C 0.32679(18) 0.9092(3) 0.49567(17) 0.0362(8) Uani 1 1 d . . . . .
H18 H 0.299057 0.976014 0.504469 0.043 Uiso 1 1 calc R U . . .
C19 C 0.16088(15) 0.9306(3) 0.24994(17) 0.0300(7) Uani 1 1 d . . . . .
C20 C 0.21403(15) 0.9040(3) 0.21038(15) 0.0263(6) Uani 1 1 d . . . . .
C21 C 0.20782(16) 0.9486(3) 0.14330(17) 0.0346(7) Uani 1 1 d . . . . .
H21 H 0.241733 0.931667 0.114586 0.041 Uiso 1 1 calc R U . . .
C22 C 0.15382(18) 1.0167(3) 0.11735(19) 0.0421(9) Uani 1 1 d . . . . .
H22 H 0.151969 1.047331 0.071923 0.051 Uiso 1 1 calc R U . . .
C23 C 0.10286(18) 1.0403(3) 0.1567(2) 0.0466(9) Uani 1 1 d . . . . .
H23 H 0.065569 1.085848 0.138566 0.056 Uiso 1 1 calc R U . . .
C24 C 0.10664(16) 0.9968(3) 0.22306(19) 0.0401(8) Uani 1 1 d . . . . .
H24 H 0.071603 1.012486 0.250545 0.048 Uiso 1 1 calc R U . . .
C25 C 0.13276(14) 0.5144(3) 0.19940(15) 0.0271(6) Uani 1 1 d . . . . .
C26 C 0.16231(16) 0.6150(3) 0.15731(16) 0.0298(7) Uani 1 1 d . . . . .
H26A H 0.145766 0.695359 0.171378 0.036 Uiso 1 1 calc R U . . .
H26B H 0.210826 0.614812 0.167385 0.036 Uiso 1 1 calc R U . . .
C27 C 0.14542(17) 0.5991(3) 0.08050(16) 0.0364(8) Uani 1 1 d . . . . .
H27 H 0.166272 0.665802 0.055186 0.044 Uiso 1 1 calc R U . . .
C28 C 0.17073(19) 0.4749(3) 0.05881(18) 0.0439(9) Uani 1 1 d . . . . .
H28A H 0.159835 0.463387 0.009005 0.053 Uiso 1 1 calc R U . . .
H28B H 0.219247 0.471408 0.068531 0.053 Uiso 1 1 calc R U . . .
C29 C 0.13910(18) 0.3743(3) 0.09777(19) 0.0399(8) Uani 1 1 d . . . . .
H29 H 0.155377 0.293224 0.082937 0.048 Uiso 1 1 calc R U . . .
C30 C 0.06451(19) 0.3791(4) 0.0833(2) 0.0456(9) Uani 1 1 d . . . . .
H30A H 0.044208 0.313238 0.108803 0.055 Uiso 1 1 calc R U . . .
H30B H 0.052082 0.366305 0.033803 0.055 Uiso 1 1 calc R U . . .
C31 C 0.03926(16) 0.5035(3) 0.10508(18) 0.0402(8) Uani 1 1 d . . . . .
H31 H -0.009745 0.506765 0.095143 0.048 Uiso 1 1 calc R U . . .
C32 C 0.05755(15) 0.5202(3) 0.18240(16) 0.0331(7) Uani 1 1 d . . . . .
H32A H 0.040937 0.600085 0.197088 0.040 Uiso 1 1 calc R U . . .
H32B H 0.036348 0.455204 0.207781 0.040 Uiso 1 1 calc R U . . .
C33 C 0.15800(16) 0.3904(3) 0.17433(17) 0.0333(7) Uani 1 1 d . . . . .
H33A H 0.206549 0.386625 0.183709 0.040 Uiso 1 1 calc R U . . .
H33B H 0.138810 0.323055 0.199692 0.040 Uiso 1 1 calc R U . . .
C34 C 0.07061(19) 0.6039(4) 0.06532(18) 0.0443(9) Uani 1 1 d . . . . .
H34A H 0.054059 0.684701 0.078730 0.053 Uiso 1 1 calc R U . . .
H34B H 0.058592 0.592758 0.015662 0.053 Uiso 1 1 calc R U . . .
C35 C 0.32515(15) 0.4866(3) 0.42178(15) 0.0247(6) Uani 1 1 d . . . . .
C36 C 0.26703(16) 0.4120(3) 0.38882(17) 0.0313(7) Uani 1 1 d . . . . .
H36A H 0.225484 0.446372 0.403046 0.038 Uiso 1 1 calc R U . . .
H36B H 0.265680 0.419415 0.338429 0.038 Uiso 1 1 calc R U . . .
C37 C 0.27140(18) 0.2768(3) 0.40851(18) 0.0371(8) Uani 1 1 d . . . . .
H37 H 0.232750 0.231386 0.385817 0.045 Uiso 1 1 calc R U . . .
C38 C 0.33565(17) 0.2246(3) 0.38579(19) 0.0381(8) Uani 1 1 d . . . . .
H38A H 0.339532 0.137085 0.398449 0.046 Uiso 1 1 calc R U . . .
H38B H 0.335366 0.231075 0.335450 0.046 Uiso 1 1 calc R U . . .
C39 C 0.39396(17) 0.2951(3) 0.42023(18) 0.0347(7) Uani 1 1 d . . . . .
H39 H 0.435833 0.259952 0.405881 0.042 Uiso 1 1 calc R U . . .
C40 C 0.39413(18) 0.2853(3) 0.49794(18) 0.0386(8) Uani 1 1 d . . . . .
H40A H 0.398550 0.198522 0.511990 0.046 Uiso 1 1 calc R U . . .
H40B H 0.432180 0.330875 0.520385 0.046 Uiso 1 1 calc R U . . .
C41 C 0.33028(19) 0.3375(3) 0.52036(18) 0.0358(8) Uani 1 1 d . . . . .
H41 H 0.330576 0.330456 0.571189 0.043 Uiso 1 1 calc R U . . .
C42 C 0.32486(17) 0.4732(3) 0.49943(16) 0.0305(7) Uani 1 1 d . . . . .
H42A H 0.283592 0.507941 0.514091 0.037 Uiso 1 1 calc R U . . .
H42B H 0.362355 0.519208 0.522659 0.037 Uiso 1 1 calc R U . . .
C43 C 0.38905(15) 0.4303(3) 0.39936(16) 0.0284(7) Uani 1 1 d . . . . .
H43A H 0.389293 0.437528 0.349096 0.034 Uiso 1 1 calc R U . . .
H43B H 0.427617 0.475439 0.421074 0.034 Uiso 1 1 calc R U . . .
C44 C 0.27191(19) 0.2677(3) 0.48618(19) 0.0432(9) Uani 1 1 d . . . . .
H44A H 0.230468 0.301959 0.500725 0.052 Uiso 1 1 calc R U . . .
H44B H 0.274750 0.180826 0.500288 0.052 Uiso 1 1 calc R U . . .
C45 C 0.33536(14) 0.8744(3) 0.23216(15) 0.0232(6) Uani 1 1 d . . . . .
C46 C 0.37874(15) 0.8179(3) 0.29252(16) 0.0284(7) Uani 1 1 d . . . . .
H46A H 0.361430 0.842693 0.335944 0.034 Uiso 1 1 calc R U . . .
H46B H 0.376177 0.727728 0.289305 0.034 Uiso 1 1 calc R U . . .
C47 C 0.45076(16) 0.8574(3) 0.29380(18) 0.0323(7) Uani 1 1 d . . . . .
H47 H 0.477206 0.817888 0.333299 0.039 Uiso 1 1 calc R U . . .
C48 C 0.47736(17) 0.8188(3) 0.22699(19) 0.0375(8) Uani 1 1 d . . . . .
H48A H 0.523922 0.844670 0.227060 0.045 Uiso 1 1 calc R U . . .
H48B H 0.475554 0.728696 0.222595 0.045 Uiso 1 1 calc R U . . .
C49 C 0.43645(16) 0.8771(3) 0.16695(17) 0.0345(7) Uani 1 1 d . . . . .
H49 H 0.454405 0.852220 0.123318 0.041 Uiso 1 1 calc R U . . .
C50 C 0.44053(16) 1.0161(3) 0.17438(18) 0.0367(8) Uani 1 1 d . . . . .
H50A H 0.486989 1.042848 0.174844 0.044 Uiso 1 1 calc R U . . .
H50B H 0.414915 1.055479 0.134979 0.044 Uiso 1 1 calc R U . . .
C51 C 0.41305(15) 1.0546(3) 0.24072(17) 0.0315(7) Uani 1 1 d . . . . .
H51 H 0.415516 1.145548 0.245327 0.038 Uiso 1 1 calc R U . . .
C52 C 0.34088(15) 1.0135(3) 0.23933(16) 0.0276(6) Uani 1 1 d . . . . .
H52A H 0.322744 1.039540 0.282094 0.033 Uiso 1 1 calc R U . . .
H52B H 0.314611 1.053062 0.200428 0.033 Uiso 1 1 calc R U . . .
C53 C 0.36425(16) 0.8348(3) 0.16586(17) 0.0308(7) Uani 1 1 d . . . . .
H53A H 0.337960 0.870901 0.125882 0.037 Uiso 1 1 calc R U . . .
H53B H 0.362045 0.744676 0.161459 0.037 Uiso 1 1 calc R U . . .
C54 C 0.45447(16) 0.9951(3) 0.30116(17) 0.0346(7) Uani 1 1 d . . . . .
H54A H 0.500875 1.022281 0.301895 0.042 Uiso 1 1 calc R U . . .
H54B H 0.437560 1.020143 0.344728 0.042 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 N1 2.337(2) . ?
U1 N2 2.290(2) . ?
U1 N3 2.294(2) . ?
U1 N4 2.271(3) . ?
U1 C1 2.913(3) . ?
U1 C2 2.927(3) . ?
U1 C3 2.922(3) . ?
U1 C4 2.937(3) . ?
U1 C5 2.918(3) . ?
U1 C6 2.929(3) . ?
N1 C8 1.410(4) . ?
N1 C25 1.486(4) . ?
N2 C14 1.418(4) . ?
N2 C35 1.495(4) . ?
N3 C20 1.411(4) . ?
N3 C45 1.498(4) . ?
N4 N5 1.152(4) . ?
N5 N6 1.167(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.411(4) . ?
C1 C7 1.485(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(4) . ?
C3 C4 1.399(4) . ?
C3 C13 1.483(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(4) . ?
C5 C6 1.398(5) . ?
C5 C19 1.485(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(5) . ?
C7 C12 1.385(4) . ?
C8 C9 1.407(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(4) . ?
C19 C24 1.384(4) . ?
C20 C21 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.533(4) . ?
C25 C32 1.539(4) . ?
C25 C33 1.547(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.527(5) . ?
C27 C34 1.527(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.521(5) . ?
C29 C33 1.526(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.539(4) . ?
C31 C34 1.523(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.531(4) . ?
C35 C42 1.532(4) . ?
C35 C43 1.541(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.533(5) . ?
C37 C44 1.527(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.521(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.529(5) . ?
C39 C43 1.536(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.523(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.541(4) . ?
C41 C44 1.516(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.539(4) . ?
C45 C52 1.532(4) . ?
C45 C53 1.539(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.528(4) . ?
C47 H47 1.0000 . ?
C47 C48 1.524(5) . ?
C47 C54 1.514(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.519(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.529(5) . ?
C49 C53 1.541(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.524(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.536(4) . ?
C51 C54 1.535(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
N1 U1 C1 62.32(9) . . ?
N1 U1 C2 86.40(9) . . ?
N1 U1 C3 111.82(9) . . ?
N1 U1 C4 112.72(9) . . ?
N1 U1 C5 89.47(9) . . ?
N1 U1 C6 64.39(9) . . ?
N2 U1 N1 119.86(9) . . ?
N2 U1 N3 120.26(9) . . ?
N2 U1 C1 89.61(9) . . ?
N2 U1 C2 64.87(9) . . ?
N2 U1 C3 62.58(9) . . ?
N2 U1 C4 86.85(9) . . ?
N2 U1 C5 112.03(9) . . ?
N2 U1 C6 113.20(9) . . ?
N3 U1 N1 119.53(9) . . ?
N3 U1 C1 112.28(9) . . ?
N3 U1 C2 113.42(9) . . ?
N3 U1 C3 90.05(8) . . ?
N3 U1 C4 65.10(9) . . ?
N3 U1 C5 62.74(9) . . ?
N3 U1 C6 86.81(9) . . ?
N4 U1 N1 92.56(9) . . ?
N4 U1 N2 90.77(9) . . ?
N4 U1 N3 92.62(9) . . ?
N4 U1 C1 150.74(9) . . ?
N4 U1 C2 150.60(9) . . ?
N4 U1 C3 150.14(9) . . ?
N4 U1 C4 152.04(9) . . ?
N4 U1 C5 152.28(9) . . ?
N4 U1 C6 152.51(9) . . ?
C1 U1 C2 27.42(9) . . ?
C1 U1 C3 49.54(9) . . ?
C1 U1 C4 57.17(9) . . ?
C1 U1 C5 49.60(9) . . ?
C1 U1 C6 27.95(9) . . ?
C2 U1 C4 48.44(9) . . ?
C2 U1 C6 48.43(9) . . ?
C3 U1 C2 27.91(9) . . ?
C3 U1 C4 27.62(9) . . ?
C3 U1 C6 57.33(9) . . ?
C5 U1 C2 57.12(9) . . ?
C5 U1 C3 49.49(9) . . ?
C5 U1 C4 27.67(9) . . ?
C5 U1 C6 27.66(9) . . ?
C6 U1 C4 48.44(9) . . ?
C8 N1 U1 121.10(19) . . ?
C8 N1 C25 119.0(2) . . ?
C25 N1 U1 119.90(18) . . ?
C14 N2 U1 121.28(19) . . ?
C14 N2 C35 118.1(2) . . ?
C35 N2 U1 120.50(18) . . ?
C20 N3 U1 121.04(19) . . ?
C20 N3 C45 117.8(2) . . ?
C45 N3 U1 120.93(18) . . ?
N5 N4 U1 170.2(2) . . ?
N4 N5 N6 177.2(4) . . ?
C2 C1 U1 76.82(17) . . ?
C2 C1 C6 118.5(3) . . ?
C2 C1 C7 119.5(3) . . ?
C6 C1 U1 76.65(17) . . ?
C6 C1 C7 120.2(3) . . ?
C7 C1 U1 103.23(19) . . ?
U1 C2 H2 120.4 . . ?
C1 C2 U1 75.76(17) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.1(3) . . ?
C3 C2 U1 75.86(17) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 U1 76.23(17) . . ?
C2 C3 C13 120.1(3) . . ?
C4 C3 U1 76.78(17) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C13 119.9(3) . . ?
C13 C3 U1 102.20(18) . . ?
U1 C4 H4 120.9 . . ?
C3 C4 U1 75.60(17) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(3) . . ?
C5 C4 U1 75.41(18) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 U1 76.92(17) . . ?
C4 C5 C19 120.4(3) . . ?
C6 C5 U1 76.62(18) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C19 118.9(3) . . ?
C19 C5 U1 102.49(18) . . ?
U1 C6 H6 120.5 . . ?
C1 C6 U1 75.40(17) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 U1 75.72(18) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 116.1(3) . . ?
C12 C7 C1 121.8(3) . . ?
C12 C7 C8 121.6(3) . . ?
N1 C8 C7 118.9(3) . . ?
C9 C8 N1 125.1(3) . . ?
C9 C8 C7 115.8(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C3 116.7(3) . . ?
C18 C13 C3 122.1(3) . . ?
C18 C13 C14 120.9(3) . . ?
C13 C14 N2 118.7(3) . . ?
C15 C14 N2 124.5(3) . . ?
C15 C14 C13 116.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C5 115.9(3) . . ?
C24 C19 C5 122.4(3) . . ?
C24 C19 C20 121.4(3) . . ?
N3 C20 C19 119.4(3) . . ?
C21 C20 N3 124.6(3) . . ?
C21 C20 C19 115.9(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
N1 C25 C26 106.5(2) . . ?
N1 C25 C32 112.6(2) . . ?
N1 C25 C33 114.5(3) . . ?
C26 C25 C32 106.7(3) . . ?
C26 C25 C33 107.4(3) . . ?
C32 C25 C33 108.7(2) . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.8(3) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27 109.9 . . ?
C26 C27 C28 109.1(3) . . ?
C26 C27 C34 108.5(3) . . ?
C28 C27 H27 109.9 . . ?
C34 C27 H27 109.9 . . ?
C34 C27 C28 109.5(3) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 109.5(3) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29 109.2 . . ?
C28 C29 C30 110.2(3) . . ?
C28 C29 C33 109.4(3) . . ?
C30 C29 H29 109.2 . . ?
C30 C29 C33 109.6(3) . . ?
C33 C29 H29 109.2 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C31 109.5(3) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C30 C31 H31 109.5 . . ?
C30 C31 C32 108.9(3) . . ?
C32 C31 H31 109.5 . . ?
C34 C31 C30 109.3(3) . . ?
C34 C31 H31 109.5 . . ?
C34 C31 C32 110.2(3) . . ?
C25 C32 C31 110.7(3) . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C29 C33 C25 110.7(3) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C27 C34 H34A 109.8 . . ?
C27 C34 H34B 109.8 . . ?
C31 C34 C27 109.5(3) . . ?
C31 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
N2 C35 C36 106.7(2) . . ?
N2 C35 C42 111.7(2) . . ?
N2 C35 C43 114.0(2) . . ?
C36 C35 C42 107.1(2) . . ?
C36 C35 C43 107.9(2) . . ?
C42 C35 C43 109.1(2) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 112.6(3) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37 110.1 . . ?
C36 C37 C38 108.6(3) . . ?
C38 C37 H37 110.1 . . ?
C44 C37 C36 108.1(3) . . ?
C44 C37 H37 110.1 . . ?
C44 C37 C38 109.9(3) . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 C37 109.6(3) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C38 C39 H39 109.4 . . ?
C38 C39 C40 109.6(3) . . ?
C38 C39 C43 110.0(3) . . ?
C40 C39 H39 109.4 . . ?
C40 C39 C43 109.1(3) . . ?
C43 C39 H39 109.4 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 109.8(3) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41 109.5 . . ?
C40 C41 C42 109.0(3) . . ?
C42 C41 H41 109.5 . . ?
C44 C41 C40 109.8(3) . . ?
C44 C41 H41 109.5 . . ?
C44 C41 C42 109.5(3) . . ?
C35 C42 C41 110.6(3) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C35 C43 H43A 109.6 . . ?
C35 C43 H43B 109.6 . . ?
C39 C43 C35 110.2(2) . . ?
C39 C43 H43A 109.6 . . ?
C39 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C37 C44 H44A 109.7 . . ?
C37 C44 H44B 109.7 . . ?
C41 C44 C37 109.9(3) . . ?
C41 C44 H44A 109.7 . . ?
C41 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N3 C45 C46 106.3(2) . . ?
N3 C45 C52 111.8(2) . . ?
N3 C45 C53 114.6(2) . . ?
C46 C45 C53 107.5(3) . . ?
C52 C45 C46 107.2(2) . . ?
C52 C45 C53 109.1(2) . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 112.4(3) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47 109.7 . . ?
C48 C47 C46 109.0(3) . . ?
C48 C47 H47 109.7 . . ?
C54 C47 C46 108.8(3) . . ?
C54 C47 H47 109.7 . . ?
C54 C47 C48 109.8(3) . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 C47 109.7(3) . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C48 C49 H49 109.4 . . ?
C48 C49 C50 108.8(3) . . ?
C48 C49 C53 109.8(3) . . ?
C50 C49 H49 109.4 . . ?
C50 C49 C53 110.1(3) . . ?
C53 C49 H49 109.4 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C49 109.6(3) . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C50 C51 H51 109.4 . . ?
C50 C51 C52 109.4(3) . . ?
C50 C51 C54 108.9(3) . . ?
C52 C51 H51 109.4 . . ?
C54 C51 H51 109.4 . . ?
C54 C51 C52 110.3(3) . . ?
C45 C52 C51 110.8(2) . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C45 C53 C49 110.1(3) . . ?
C45 C53 H53A 109.6 . . ?
C45 C53 H53B 109.6 . . ?
C49 C53 H53A 109.6 . . ?
C49 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
C47 C54 C51 109.2(3) . . ?
C47 C54 H54A 109.8 . . ?
C47 C54 H54B 109.8 . . ?
C51 C54 H54A 109.8 . . ?
C51 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?

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 N1 C8 C7 40.1(4) . . . . ?
U1 N1 C8 C9 -134.1(3) . . . . ?
U1 N1 C25 C26 -24.0(3) . . . . ?
U1 N1 C25 C32 -140.6(2) . . . . ?
U1 N1 C25 C33 94.5(3) . . . . ?
U1 N2 C14 C13 42.4(3) . . . . ?
U1 N2 C14 C15 -131.9(3) . . . . ?
U1 N2 C35 C36 -22.7(3) . . . . ?
U1 N2 C35 C42 -139.5(2) . . . . ?
U1 N2 C35 C43 96.3(3) . . . . ?
U1 N3 C20 C19 41.7(3) . . . . ?
U1 N3 C20 C21 -134.4(3) . . . . ?
U1 N3 C45 C46 -20.5(3) . . . . ?
U1 N3 C45 C52 -137.2(2) . . . . ?
U1 N3 C45 C53 98.1(3) . . . . ?
U1 C1 C2 C3 62.9(3) . . . . ?
U1 C1 C6 C5 -62.9(3) . . . . ?
U1 C1 C7 C8 -25.7(3) . . . . ?
U1 C1 C7 C12 145.9(3) . . . . ?
U1 C2 C3 C4 66.7(2) . . . . ?
U1 C2 C3 C13 -96.3(3) . . . . ?
U1 C3 C4 C5 62.3(3) . . . . ?
U1 C3 C13 C14 -23.7(3) . . . . ?
U1 C3 C13 C18 149.3(3) . . . . ?
U1 C4 C5 C6 66.6(3) . . . . ?
U1 C4 C5 C19 -97.0(3) . . . . ?
U1 C5 C6 C1 62.8(3) . . . . ?
U1 C5 C19 C20 -24.1(3) . . . . ?
U1 C5 C19 C24 149.6(3) . . . . ?
N1 C8 C9 C10 172.7(3) . . . . ?
N1 C25 C26 C27 -179.9(3) . . . . ?
N1 C25 C32 C31 174.3(3) . . . . ?
N1 C25 C33 C29 -175.6(3) . . . . ?
N2 C14 C15 C16 176.1(3) . . . . ?
N2 C35 C36 C37 -179.0(2) . . . . ?
N2 C35 C42 C41 174.8(3) . . . . ?
N2 C35 C43 C39 -175.9(2) . . . . ?
N3 C20 C21 C22 177.5(3) . . . . ?
N3 C45 C46 C47 -178.6(2) . . . . ?
N3 C45 C52 C51 173.5(2) . . . . ?
N3 C45 C53 C49 -176.1(2) . . . . ?
C1 C2 C3 U1 -62.8(3) . . . . ?
C1 C2 C3 C4 3.9(4) . . . . ?
C1 C2 C3 C13 -159.1(3) . . . . ?
C1 C7 C8 N1 -1.2(4) . . . . ?
C1 C7 C8 C9 173.6(3) . . . . ?
C1 C7 C12 C11 -172.7(3) . . . . ?
C2 C1 C6 U1 66.7(3) . . . . ?
C2 C1 C6 C5 3.8(5) . . . . ?
C2 C1 C7 C8 -107.8(3) . . . . ?
C2 C1 C7 C12 63.7(4) . . . . ?
C2 C3 C4 U1 -66.4(2) . . . . ?
C2 C3 C4 C5 -4.1(4) . . . . ?
C2 C3 C13 C14 57.3(4) . . . . ?
C2 C3 C13 C18 -129.7(3) . . . . ?
C3 C4 C5 U1 -62.4(3) . . . . ?
C3 C4 C5 C6 4.1(5) . . . . ?
C3 C4 C5 C19 -159.4(3) . . . . ?
C3 C13 C14 N2 -3.2(4) . . . . ?
C3 C13 C14 C15 171.5(3) . . . . ?
C3 C13 C18 C17 -172.9(3) . . . . ?
C4 C3 C13 C14 -105.3(3) . . . . ?
C4 C3 C13 C18 67.7(4) . . . . ?
C4 C5 C6 U1 -66.7(3) . . . . ?
C4 C5 C6 C1 -3.9(5) . . . . ?
C4 C5 C19 C20 58.0(4) . . . . ?
C4 C5 C19 C24 -128.4(3) . . . . ?
C5 C19 C20 N3 -2.8(4) . . . . ?
C5 C19 C20 C21 173.6(3) . . . . ?
C5 C19 C24 C23 -173.9(3) . . . . ?
C6 C1 C2 U1 -66.6(3) . . . . ?
C6 C1 C2 C3 -3.8(5) . . . . ?
C6 C1 C7 C8 56.4(4) . . . . ?
C6 C1 C7 C12 -132.0(3) . . . . ?
C6 C5 C19 C20 -105.5(3) . . . . ?
C6 C5 C19 C24 68.1(4) . . . . ?
C7 C1 C2 U1 97.9(3) . . . . ?
C7 C1 C2 C3 160.8(3) . . . . ?
C7 C1 C6 U1 -97.7(3) . . . . ?
C7 C1 C6 C5 -160.7(3) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 N1 C25 C26 157.6(3) . . . . ?
C8 N1 C25 C32 41.0(4) . . . . ?
C8 N1 C25 C33 -83.9(3) . . . . ?
C8 C7 C12 C11 -1.6(5) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C12 C7 C8 N1 -172.7(3) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
C13 C3 C4 U1 96.6(3) . . . . ?
C13 C3 C4 C5 158.9(3) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
C14 N2 C35 C36 152.9(3) . . . . ?
C14 N2 C35 C42 36.1(3) . . . . ?
C14 N2 C35 C43 -88.1(3) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C16 C17 C18 C13 2.0(5) . . . . ?
C18 C13 C14 N2 -176.3(3) . . . . ?
C18 C13 C14 C15 -1.6(4) . . . . ?
C19 C5 C6 U1 97.1(3) . . . . ?
C19 C5 C6 C1 159.8(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 N3 C45 C46 153.5(3) . . . . ?
C20 N3 C45 C52 36.9(4) . . . . ?
C20 N3 C45 C53 -87.9(3) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C19 0.2(6) . . . . ?
C24 C19 C20 N3 -176.5(3) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
C25 N1 C8 C7 -141.5(3) . . . . ?
C25 N1 C8 C9 44.2(4) . . . . ?
C25 C26 C27 C28 -58.6(4) . . . . ?
C25 C26 C27 C34 60.7(4) . . . . ?
C26 C25 C32 C31 57.9(3) . . . . ?
C26 C25 C33 C29 -57.6(3) . . . . ?
C26 C27 C28 C29 59.1(4) . . . . ?
C26 C27 C34 C31 -58.8(4) . . . . ?
C27 C28 C29 C30 59.3(4) . . . . ?
C27 C28 C29 C33 -61.3(4) . . . . ?
C28 C27 C34 C31 60.2(4) . . . . ?
C28 C29 C30 C31 -59.4(4) . . . . ?
C28 C29 C33 C25 61.3(4) . . . . ?
C29 C30 C31 C32 -60.8(4) . . . . ?
C29 C30 C31 C34 59.6(4) . . . . ?
C30 C29 C33 C25 -59.6(4) . . . . ?
C30 C31 C32 C25 59.8(4) . . . . ?
C30 C31 C34 C27 -60.2(4) . . . . ?
C32 C25 C26 C27 -59.5(3) . . . . ?
C32 C25 C33 C29 57.4(3) . . . . ?
C32 C31 C34 C27 59.5(4) . . . . ?
C33 C25 C26 C27 57.0(3) . . . . ?
C33 C25 C32 C31 -57.7(4) . . . . ?
C33 C29 C30 C31 61.0(4) . . . . ?
C34 C27 C28 C29 -59.5(4) . . . . ?
C34 C31 C32 C25 -60.1(4) . . . . ?
C35 N2 C14 C13 -133.2(3) . . . . ?
C35 N2 C14 C15 52.5(4) . . . . ?
C35 C36 C37 C38 -59.1(4) . . . . ?
C35 C36 C37 C44 60.0(3) . . . . ?
C36 C35 C42 C41 58.3(3) . . . . ?
C36 C35 C43 C39 -57.6(3) . . . . ?
C36 C37 C38 C39 59.0(4) . . . . ?
C36 C37 C44 C41 -59.3(4) . . . . ?
C37 C38 C39 C40 59.2(3) . . . . ?
C37 C38 C39 C43 -60.8(4) . . . . ?
C38 C37 C44 C41 59.0(4) . . . . ?
C38 C39 C40 C41 -59.6(4) . . . . ?
C38 C39 C43 C35 60.5(3) . . . . ?
C39 C40 C41 C42 -60.5(4) . . . . ?
C39 C40 C41 C44 59.5(4) . . . . ?
C40 C39 C43 C35 -59.8(3) . . . . ?
C40 C41 C42 C35 59.5(4) . . . . ?
C40 C41 C44 C37 -59.2(4) . . . . ?
C42 C35 C36 C37 -59.2(3) . . . . ?
C42 C35 C43 C39 58.4(3) . . . . ?
C42 C41 C44 C37 60.5(4) . . . . ?
C43 C35 C36 C37 58.2(3) . . . . ?
C43 C35 C42 C41 -58.3(3) . . . . ?
C43 C39 C40 C41 60.9(4) . . . . ?
C44 C37 C38 C39 -59.0(3) . . . . ?
C44 C41 C42 C35 -60.6(4) . . . . ?
C45 N3 C20 C19 -132.4(3) . . . . ?
C45 N3 C20 C21 51.6(4) . . . . ?
C45 C46 C47 C48 -59.0(3) . . . . ?
C45 C46 C47 C54 60.7(4) . . . . ?
C46 C45 C52 C51 57.4(3) . . . . ?
C46 C45 C53 C49 -58.2(3) . . . . ?
C46 C47 C48 C49 58.8(3) . . . . ?
C46 C47 C54 C51 -59.3(3) . . . . ?
C47 C48 C49 C50 60.0(3) . . . . ?
C47 C48 C49 C53 -60.6(3) . . . . ?
C48 C47 C54 C51 60.0(3) . . . . ?
C48 C49 C50 C51 -60.7(3) . . . . ?
C48 C49 C53 C45 61.0(3) . . . . ?
C49 C50 C51 C52 -59.8(3) . . . . ?
C49 C50 C51 C54 60.8(3) . . . . ?
C50 C49 C53 C45 -58.8(4) . . . . ?
C50 C51 C52 C45 60.0(3) . . . . ?
C50 C51 C54 C47 -60.2(3) . . . . ?
C52 C45 C46 C47 -58.8(3) . . . . ?
C52 C45 C53 C49 57.7(3) . . . . ?
C52 C51 C54 C47 59.8(3) . . . . ?
C53 C45 C46 C47 58.3(3) . . . . ?
C53 C45 C52 C51 -58.7(3) . . . . ?
C53 C49 C50 C51 59.7(4) . . . . ?
C54 C47 C48 C49 -60.3(3) . . . . ?
C54 C51 C52 C45 -59.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2351602'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF


_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H60 N6 U, 1.5(C4 H10 O)'
_chemical_formula_sum            'C60 H75 N6 O1.50 U'
_chemical_formula_weight         1142.29
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   25.8962(7)
_cell_length_b                   24.3659(6)
_cell_length_c                   17.3181(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10927.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    17011
_cell_measurement_theta_min      2.0840
_cell_measurement_theta_max      29.3870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_min  0.68441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62223
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.529
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_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                9590
_reflns_number_total             14104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         14104
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.042
_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)+(0.0327P)²+18.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0856
_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 C(H,H,H) groups
2. Restrained distances
 C58-C57
 1.48 with sigma of 0.02
 C56-C55
 1.5 with sigma of 0.02
 O1-C57
 1.41 with sigma of 0.02
 O1-C56
 1.42 with sigma of 0.02
 C63-C64
 1.48 with sigma of 0.02
 O3-C65
 1.42 with sigma of 0.02
 C65-C66
 1.5 with sigma of 0.02
 O3-C65 = O3-C64
 1.35 with sigma of 0.02
 C64-C63 = C66-C65
 1.35 with sigma of 0.02
 O3-C64
 1.41 with sigma of 0.02
 C62-C61 = C60-C59
 1.55 with sigma of 0.02
 O2-C60 = O2-C61
 1.35 with sigma of 0.02
 O1-C58 = O1-C55
 2.37 with sigma of 0.04
 O3-C63 = O3-C66
 2.37 with sigma of 0.04
 C58-O1 \\sim O1-C55
 with sigma of 0.04
 C58-C57 \\sim C56-C55
 with sigma of 0.02
 O1-C57 \\sim O1-C56
 with sigma of 0.02
 C57-C58 \\sim C55-C56
 with sigma of 0.02
 O3-C64 \\sim O3-C65
 with sigma of 0.02
 C63-C64 \\sim C65-C66
 with sigma of 0.02
 C63-O3 \\sim O3-C66
 with sigma of 0.04
 O3-C65 \\sim O3-C64
 with sigma of 0.02
 C66-C65 \\sim C64-C63
 with sigma of 0.02
 O2-C60 \\sim O2-C61
 with sigma of 0.02
 C60-C59 \\sim C62-C61
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C58) = Uanis(C57) = Uanis(O1) = Uanis(C56) = Uanis(C55)
Uanis(C66) = Uanis(C65) = Uanis(O3) = Uanis(C64) = Uanis(C63)
Uanis(C59) = Uanis(C60) = Uanis(O2) = Uanis(C61) = Uanis(C62)
4. Rigid body (RIGU) restrains
 O1, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(1)
 Sof(O3)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
 Fixed Sof: O1(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
6.a Riding coordinates:
 C62(H62A,H62B,H62C)
6.b Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51)
6.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,
 H56B), C57(H57A,H57B), C60(H60A,H60B), C61(H61A,H61B), C64(H64A,H64B),
 C65(H65A,H65B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
6.e Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C63(H63A,H63B,
 H63C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.71149(2) 0.38043(2) 0.60312(2) 0.02126(4) Uani 1 1 d . . . . .
N1 N 0.70182(12) 0.38936(12) 0.73511(18) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.78571(12) 0.41585(13) 0.54764(17) 0.0286(7) Uani 1 1 d . . . . .
N3 N 0.64622(12) 0.34458(12) 0.52813(17) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.74496(12) 0.29488(13) 0.61831(18) 0.0291(7) Uani 1 1 d . . . . .
N5 N 0.74868(16) 0.24853(17) 0.6359(2) 0.0500(10) Uani 1 1 d . . . . .
N6 N 0.7517(3) 0.2037(2) 0.6538(4) 0.123(3) Uani 1 1 d . . . . .
C1 C 0.64261(15) 0.46519(15) 0.6556(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.69049(16) 0.49101(15) 0.6579(2) 0.0292(9) Uani 1 1 d . . . . .
H2 H 0.703709 0.503268 0.706124 0.035 Uiso 1 1 calc R U . . .
C3 C 0.71950(15) 0.49932(15) 0.5912(2) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.69789(15) 0.48343(14) 0.5195(2) 0.0282(8) Uani 1 1 d . . . . .
H4 H 0.716386 0.490622 0.473258 0.034 Uiso 1 1 calc R U . . .
C5 C 0.65055(15) 0.45773(14) 0.5155(2) 0.0284(8) Uani 1 1 d . . . . .
C6 C 0.62216(15) 0.45027(15) 0.5844(2) 0.0289(9) Uani 1 1 d . . . . .
H6 H 0.588521 0.434806 0.581998 0.035 Uiso 1 1 calc R U . . .
C7 C 0.62138(15) 0.44184(16) 0.7287(2) 0.0294(9) Uani 1 1 d . . . . .
C8 C 0.65320(15) 0.40269(16) 0.7675(2) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.63210(16) 0.37835(18) 0.8341(2) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.651976 0.352411 0.862234 0.045 Uiso 1 1 calc R U . . .
C10 C 0.58290(17) 0.39150(19) 0.8592(3) 0.0438(11) Uani 1 1 d . . . . .
H10 H 0.569520 0.374068 0.904006 0.053 Uiso 1 1 calc R U . . .
C11 C 0.55323(16) 0.4289(2) 0.8211(3) 0.0435(11) Uani 1 1 d . . . . .
H11 H 0.519710 0.437800 0.839551 0.052 Uiso 1 1 calc R U . . .
C12 C 0.57234(15) 0.45374(18) 0.7555(2) 0.0363(10) Uani 1 1 d . . . . .
H12 H 0.551515 0.479381 0.728311 0.044 Uiso 1 1 calc R U . . .
C13 C 0.74654(15) 0.38217(15) 0.7882(2) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.79522(14) 0.39250(16) 0.7396(2) 0.0322(9) Uani 1 1 d . . . . .
H14A H 0.793788 0.430102 0.718017 0.039 Uiso 1 1 calc R U . . .
H14B H 0.795803 0.366399 0.695745 0.039 Uiso 1 1 calc R U . . .
C15 C 0.75091(15) 0.32433(15) 0.8227(2) 0.0324(9) Uani 1 1 d . . . . .
H15A H 0.720245 0.316745 0.855134 0.039 Uiso 1 1 calc R U . . .
H15B H 0.751730 0.296919 0.780521 0.039 Uiso 1 1 calc R U . . .
C16 C 0.74741(16) 0.42488(15) 0.8536(2) 0.0328(9) Uani 1 1 d . . . . .
H16A H 0.716586 0.419950 0.886684 0.039 Uiso 1 1 calc R U . . .
H16B H 0.746025 0.462232 0.831173 0.039 Uiso 1 1 calc R U . . .
C17 C 0.79659(16) 0.41907(17) 0.9031(2) 0.0349(9) Uani 1 1 d . . . . .
H17 H 0.796083 0.446862 0.945613 0.042 Uiso 1 1 calc R U . . .
C18 C 0.84518(16) 0.38596(18) 0.7867(2) 0.0388(10) Uani 1 1 d . . . . .
H18 H 0.875949 0.392188 0.752882 0.047 Uiso 1 1 calc R U . . .
C19 C 0.79992(18) 0.31892(18) 0.8718(2) 0.0398(11) Uani 1 1 d . . . . .
H19 H 0.801513 0.281236 0.894521 0.048 Uiso 1 1 calc R U . . .
C20 C 0.79837(18) 0.36167(19) 0.9374(3) 0.0447(11) Uani 1 1 d . . . . .
H20A H 0.767498 0.355485 0.969974 0.054 Uiso 1 1 calc R U . . .
H20B H 0.829405 0.357758 0.970316 0.054 Uiso 1 1 calc R U . . .
C21 C 0.84429(17) 0.42808(19) 0.8523(3) 0.0444(11) Uani 1 1 d . . . . .
H21A H 0.843551 0.465624 0.830428 0.053 Uiso 1 1 calc R U . . .
H21B H 0.875946 0.424358 0.883866 0.053 Uiso 1 1 calc R U . . .
C22 C 0.84718(17) 0.32839(19) 0.8217(3) 0.0444(11) Uani 1 1 d . . . . .
H22A H 0.848282 0.300663 0.779938 0.053 Uiso 1 1 calc R U . . .
H22B H 0.878831 0.324396 0.853250 0.053 Uiso 1 1 calc R U . . .
C23 C 0.77574(15) 0.50946(16) 0.5960(2) 0.0305(9) Uani 1 1 d . . . . .
C24 C 0.80856(16) 0.46536(17) 0.5735(2) 0.0315(9) Uani 1 1 d . . . . .
C25 C 0.86174(17) 0.47372(19) 0.5843(2) 0.0425(11) Uani 1 1 d . . . . .
H25 H 0.885173 0.445010 0.572035 0.051 Uiso 1 1 calc R U . . .
C26 C 0.88073(19) 0.5230(2) 0.6124(3) 0.0507(13) Uani 1 1 d . . . . .
H26 H 0.916975 0.527776 0.617586 0.061 Uiso 1 1 calc R U . . .
C27 C 0.84826(19) 0.56492(19) 0.6328(3) 0.0446(11) Uani 1 1 d . . . . .
H27 H 0.861856 0.598333 0.652464 0.053 Uiso 1 1 calc R U . . .
C28 C 0.79593(17) 0.55826(17) 0.6247(2) 0.0366(10) Uani 1 1 d . . . . .
H28 H 0.773281 0.587241 0.638818 0.044 Uiso 1 1 calc R U . . .
C29 C 0.80993(16) 0.38758(16) 0.4805(2) 0.0324(9) Uani 1 1 d . . . . .
C30 C 0.83103(18) 0.42799(17) 0.4191(2) 0.0377(10) Uani 1 1 d . . . . .
H30A H 0.803087 0.453151 0.402681 0.045 Uiso 1 1 calc R U . . .
H30B H 0.859026 0.450351 0.442017 0.045 Uiso 1 1 calc R U . . .
C31 C 0.85317(16) 0.34736(18) 0.5031(3) 0.0401(10) Uani 1 1 d . . . . .
H31A H 0.839670 0.320392 0.540792 0.048 Uiso 1 1 calc R U . . .
H31B H 0.881700 0.367800 0.528018 0.048 Uiso 1 1 calc R U . . .
C32 C 0.76701(16) 0.35463(17) 0.4406(2) 0.0328(9) Uani 1 1 d . . . . .
H32A H 0.739109 0.379990 0.424628 0.039 Uiso 1 1 calc R U . . .
H32B H 0.752225 0.328135 0.477848 0.039 Uiso 1 1 calc R U . . .
C33 C 0.78668(18) 0.32330(19) 0.3693(3) 0.0428(11) Uani 1 1 d . . . . .
H33 H 0.757834 0.301888 0.345518 0.051 Uiso 1 1 calc R U . . .
C34 C 0.85170(18) 0.39725(19) 0.3490(3) 0.0433(11) Uani 1 1 d . . . . .
H34 H 0.865652 0.424340 0.310996 0.052 Uiso 1 1 calc R U . . .
C35 C 0.87386(18) 0.31691(19) 0.4315(3) 0.0477(12) Uani 1 1 d . . . . .
H35 H 0.902238 0.291401 0.447214 0.057 Uiso 1 1 calc R U . . .
C36 C 0.83012(18) 0.28433(19) 0.3946(3) 0.0496(12) Uani 1 1 d . . . . .
H36A H 0.816461 0.257302 0.432038 0.060 Uiso 1 1 calc R U . . .
H36B H 0.843359 0.264032 0.349176 0.060 Uiso 1 1 calc R U . . .
C37 C 0.80763(19) 0.3651(2) 0.3114(3) 0.0485(12) Uani 1 1 d . . . . .
H37A H 0.779775 0.390536 0.295560 0.058 Uiso 1 1 calc R U . . .
H37B H 0.820412 0.345902 0.264714 0.058 Uiso 1 1 calc R U . . .
C38 C 0.89458(19) 0.3590(2) 0.3736(3) 0.0544(13) Uani 1 1 d . . . . .
H38A H 0.922837 0.380453 0.397570 0.065 Uiso 1 1 calc R U . . .
H38B H 0.908683 0.339853 0.327825 0.065 Uiso 1 1 calc R U . . .
C39 C 0.63771(16) 0.42546(16) 0.4454(2) 0.0312(9) Uani 1 1 d . . . . .
C40 C 0.63715(15) 0.36766(15) 0.4535(2) 0.0286(8) Uani 1 1 d . . . . .
C41 C 0.63202(18) 0.33669(18) 0.3862(2) 0.0409(10) Uani 1 1 d . . . . .
H41 H 0.631320 0.297776 0.389414 0.049 Uiso 1 1 calc R U . . .
C42 C 0.6279(2) 0.3618(2) 0.3146(2) 0.0520(13) Uani 1 1 d . . . . .
H42 H 0.625150 0.339904 0.269399 0.062 Uiso 1 1 calc R U . . .
C43 C 0.6278(2) 0.41788(19) 0.3081(3) 0.0501(12) Uani 1 1 d . . . . .
H43 H 0.624089 0.434715 0.258925 0.060 Uiso 1 1 calc R U . . .
C44 C 0.63323(18) 0.44950(18) 0.3732(2) 0.0393(10) Uani 1 1 d . . . . .
H44 H 0.633894 0.488348 0.368690 0.047 Uiso 1 1 calc R U . . .
C45 C 0.60981(14) 0.30182(14) 0.5558(2) 0.0234(8) Uani 1 1 d . . . . .
C46 C 0.61009(15) 0.30377(16) 0.6445(2) 0.0273(8) Uani 1 1 d . . . . .
H46A H 0.645657 0.297079 0.663263 0.033 Uiso 1 1 calc R U . . .
H46B H 0.599668 0.340919 0.661674 0.033 Uiso 1 1 calc R U . . .
C47 C 0.62387(15) 0.24356(15) 0.5314(2) 0.0299(9) Uani 1 1 d . . . . .
H47A H 0.659564 0.235305 0.548264 0.036 Uiso 1 1 calc R U . . .
H47B H 0.622795 0.240954 0.474361 0.036 Uiso 1 1 calc R U . . .
C48 C 0.55355(15) 0.31316(17) 0.5311(2) 0.0343(9) Uani 1 1 d . . . . .
H48A H 0.543434 0.350440 0.548024 0.041 Uiso 1 1 calc R U . . .
H48B H 0.551115 0.311834 0.474050 0.041 Uiso 1 1 calc R U . . .
C49 C 0.51636(15) 0.27104(17) 0.5659(3) 0.0355(10) Uani 1 1 d . . . . .
H49 H 0.480385 0.279094 0.548278 0.043 Uiso 1 1 calc R U . . .
C50 C 0.57403(16) 0.26170(17) 0.6804(2) 0.0351(9) Uani 1 1 d . . . . .
H50 H 0.575985 0.263991 0.738026 0.042 Uiso 1 1 calc R U . . .
C51 C 0.58701(16) 0.20111(16) 0.5660(2) 0.0334(9) Uani 1 1 d . . . . .
H51 H 0.597119 0.163497 0.548518 0.040 Uiso 1 1 calc R U . . .
C52 C 0.53206(16) 0.21391(18) 0.5389(3) 0.0413(11) Uani 1 1 d . . . . .
H52A H 0.530370 0.212018 0.481899 0.050 Uiso 1 1 calc R U . . .
H52B H 0.507846 0.186336 0.560225 0.050 Uiso 1 1 calc R U . . .
C53 C 0.51869(16) 0.2738(2) 0.6535(3) 0.0423(11) Uani 1 1 d . . . . .
H53A H 0.494664 0.246508 0.676037 0.051 Uiso 1 1 calc R U . . .
H53B H 0.508083 0.310701 0.671293 0.051 Uiso 1 1 calc R U . . .
C54 C 0.58905(17) 0.20419(17) 0.6539(2) 0.0370(10) Uani 1 1 d . . . . .
H54A H 0.624371 0.195457 0.671955 0.044 Uiso 1 1 calc R U . . .
H54B H 0.565012 0.176926 0.676325 0.044 Uiso 1 1 calc R U . . .
O1 O 1.0062(4) 0.4927(6) 0.6569(7) 0.145(3) Uani 0.5 1 d D U P A -1
C55 C 1.0099(6) 0.4354(8) 0.5484(9) 0.145(3) Uani 0.5 1 d D U P A -1
H55A H 0.985163 0.409690 0.525521 0.218 Uiso 0.5 1 calc R U P A -1
H55B H 1.045073 0.424708 0.533729 0.218 Uiso 0.5 1 calc R U P A -1
H55C H 1.002840 0.472561 0.529485 0.218 Uiso 0.5 1 calc R U P A -1
C56 C 1.0050(7) 0.4343(7) 0.6324(9) 0.145(3) Uani 0.5 1 d D U P A -1
H56A H 1.033984 0.413673 0.655934 0.175 Uiso 0.5 1 calc R U P A -1
H56B H 0.972118 0.416793 0.647950 0.175 Uiso 0.5 1 calc R U P A -1
C57 C 1.0100(7) 0.5064(7) 0.7379(10) 0.145(3) Uani 0.5 1 d D U P A -1
H57A H 1.045761 0.500314 0.756290 0.175 Uiso 0.5 1 calc R U P A -1
H57B H 0.986612 0.482615 0.768366 0.175 Uiso 0.5 1 calc R U P A -1
C58 C 0.9957(13) 0.5642(7) 0.748(2) 0.145(3) Uani 0.5 1 d D U P A -1
H58A H 0.971885 0.575283 0.707291 0.218 Uiso 0.5 1 calc R U P A -1
H58B H 1.026750 0.587070 0.746450 0.218 Uiso 0.5 1 calc R U P A -1
H58C H 0.978751 0.568808 0.798675 0.218 Uiso 0.5 1 calc R U P A -1
O2 O 0.5938(9) 0.3010(8) 1.1218(11) 0.150(6) Uani 0.330(7) 1 d D . P B 2
C59 C 0.6484(14) 0.3712(11) 1.0691(19) 0.150(6) Uani 0.330(7) 1 d D . P B 2
H59A H 0.656470 0.386984 1.018442 0.226 Uiso 0.330(7) 1 calc R U P B 2
H59B H 0.680202 0.367470 1.099226 0.226 Uiso 0.330(7) 1 calc R U P B 2
H59C H 0.624328 0.395459 1.096461 0.226 Uiso 0.330(7) 1 calc R U P B 2
C60 C 0.6231(13) 0.3136(12) 1.0582(15) 0.150(6) Uani 0.330(7) 1 d D . P B 2
H60A H 0.600970 0.313800 1.011507 0.181 Uiso 0.330(7) 1 calc R U P B 2
H60B H 0.650276 0.285548 1.051037 0.181 Uiso 0.330(7) 1 calc R U P B 2
C61 C 0.5750(12) 0.2484(10) 1.1296(15) 0.150(6) Uani 0.330(7) 1 d D . P B 2
H61A H 0.604814 0.223872 1.139059 0.181 Uiso 0.330(7) 1 calc R U P B 2
H61B H 0.559793 0.237577 1.079485 0.181 Uiso 0.330(7) 1 calc R U P B 2
C62 C 0.5346(11) 0.2369(12) 1.1928(14) 0.150(6) Uani 0.330(7) 1 d D . P B 2
H62A H 0.514420 0.204394 1.178632 0.226 Uiso 0.330(7) 1 d R U P B 2
H62B H 0.511480 0.268614 1.197431 0.226 Uiso 0.330(7) 1 d R U P B 2
H62C H 0.551930 0.230504 1.242221 0.226 Uiso 0.330(7) 1 d R U P B 2
O3 O 0.5566(5) 0.3783(6) 1.0782(9) 0.242(5) Uani 0.670(7) 1 d D U P B 1
C63 C 0.6366(7) 0.3363(10) 1.0581(15) 0.242(5) Uani 0.670(7) 1 d D U P B 1
H63A H 0.653446 0.348747 1.010554 0.363 Uiso 0.670(7) 1 calc R U P B 1
H63B H 0.613591 0.305459 1.046306 0.363 Uiso 0.670(7) 1 calc R U P B 1
H63C H 0.662916 0.324385 1.095194 0.363 Uiso 0.670(7) 1 calc R U P B 1
C64 C 0.6073(6) 0.3802(9) 1.0905(15) 0.242(5) Uani 0.670(7) 1 d D U P B 1
H64A H 0.613405 0.380852 1.146911 0.290 Uiso 0.670(7) 1 calc R U P B 1
H64B H 0.620614 0.415194 1.069180 0.290 Uiso 0.670(7) 1 calc R U P B 1
C65 C 0.5203(7) 0.4134(8) 1.1183(10) 0.242(5) Uani 0.670(7) 1 d D U P B 1
H65A H 0.536471 0.431311 1.163550 0.290 Uiso 0.670(7) 1 calc R U P B 1
H65B H 0.489437 0.392704 1.135319 0.290 Uiso 0.670(7) 1 calc R U P B 1
C66 C 0.5074(7) 0.4532(8) 1.0587(12) 0.242(5) Uani 0.670(7) 1 d D U P B 1
H66A H 0.535692 0.455249 1.021187 0.363 Uiso 0.670(7) 1 calc R U P B 1
H66B H 0.502181 0.489278 1.082309 0.363 Uiso 0.670(7) 1 calc R U P B 1
H66C H 0.475679 0.441737 1.032360 0.363 Uiso 0.670(7) 1 calc R U P B 1


_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 N1 2.310(3) . ?
U1 N2 2.316(3) . ?
U1 N3 2.304(3) . ?
U1 N4 2.273(3) . ?
U1 C1 2.877(4) . ?
U1 C2 2.908(4) . ?
U1 C3 2.912(4) . ?
U1 C4 2.918(4) . ?
U1 C5 2.888(3) . ?
U1 C6 2.890(4) . ?
N1 C8 1.417(5) . ?
N1 C13 1.489(5) . ?
N2 C24 1.416(5) . ?
N2 C29 1.490(5) . ?
N3 C40 1.429(5) . ?
N3 C45 1.485(4) . ?
N4 N5 1.174(5) . ?
N5 N6 1.137(6) . ?
C1 C2 1.391(6) . ?
C1 C6 1.391(5) . ?
C1 C7 1.492(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.415(5) . ?
C3 C23 1.479(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 C6 1.413(5) . ?
C5 C39 1.485(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.429(5) . ?
C7 C12 1.383(5) . ?
C8 C9 1.406(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.536(5) . ?
C13 C15 1.535(5) . ?
C13 C16 1.539(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.538(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.533(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.542(5) . ?
C17 H17 1.0000 . ?
C17 C20 1.520(6) . ?
C17 C21 1.533(6) . ?
C18 H18 1.0000 . ?
C18 C21 1.531(6) . ?
C18 C22 1.529(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.542(6) . ?
C19 C22 1.518(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.425(6) . ?
C23 C28 1.391(5) . ?
C24 C25 1.405(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.549(6) . ?
C29 C31 1.539(6) . ?
C29 C32 1.535(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.523(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.540(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.538(6) . ?
C33 H33 1.0000 . ?
C33 C36 1.536(7) . ?
C33 C37 1.529(7) . ?
C34 H34 1.0000 . ?
C34 C37 1.531(6) . ?
C34 C38 1.510(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.524(7) . ?
C35 C38 1.533(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.416(5) . ?
C39 C44 1.385(5) . ?
C40 C41 1.395(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.537(5) . ?
C45 C47 1.526(5) . ?
C45 C48 1.544(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.520(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.530(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.531(5) . ?
C49 H49 1.0000 . ?
C49 C52 1.524(6) . ?
C49 C53 1.520(6) . ?
C50 H50 1.0000 . ?
C50 C53 1.535(6) . ?
C50 C54 1.525(6) . ?
C51 H51 1.0000 . ?
C51 C52 1.530(6) . ?
C51 C54 1.525(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O1 C56 1.486(13) . ?
O1 C57 1.446(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.462(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.468(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O2 C60 1.372(15) . ?
O2 C61 1.376(15) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.561(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.540(15) . ?
C62 H62A 0.9798 . ?
C62 H62B 0.9802 . ?
C62 H62C 0.9800 . ?
O3 C64 1.332(11) . ?
O3 C65 1.448(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.428(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.455(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
N1 U1 N2 117.74(11) . . ?
N1 U1 C1 63.40(11) . . ?
N1 U1 C2 64.49(11) . . ?
N1 U1 C3 89.10(11) . . ?
N1 U1 C4 113.38(11) . . ?
N1 U1 C5 113.53(11) . . ?
N1 U1 C6 88.22(11) . . ?
N2 U1 C1 112.22(11) . . ?
N2 U1 C2 86.87(11) . . ?
N2 U1 C3 62.64(11) . . ?
N2 U1 C4 64.78(11) . . ?
N2 U1 C5 89.57(11) . . ?
N2 U1 C6 113.47(11) . . ?
N3 U1 N1 120.94(11) . . ?
N3 U1 N2 121.10(11) . . ?
N3 U1 C1 89.75(11) . . ?
N3 U1 C2 113.47(11) . . ?
N3 U1 C3 112.93(10) . . ?
N3 U1 C4 87.59(10) . . ?
N3 U1 C5 63.27(10) . . ?
N3 U1 C6 64.71(11) . . ?
N4 U1 N1 90.75(11) . . ?
N4 U1 N2 94.21(11) . . ?
N4 U1 N3 89.84(11) . . ?
N4 U1 C1 149.13(11) . . ?
N4 U1 C2 152.04(11) . . ?
N4 U1 C3 153.32(11) . . ?
N4 U1 C4 153.14(11) . . ?
N4 U1 C5 150.16(11) . . ?
N4 U1 C6 149.12(11) . . ?
C1 U1 C2 27.82(11) . . ?
C1 U1 C3 49.63(11) . . ?
C1 U1 C4 57.63(11) . . ?
C1 U1 C5 50.13(11) . . ?
C1 U1 C6 27.92(10) . . ?
C2 U1 C3 27.72(10) . . ?
C2 U1 C4 48.90(11) . . ?
C3 U1 C4 28.09(10) . . ?
C5 U1 C2 57.66(11) . . ?
C5 U1 C3 49.66(10) . . ?
C5 U1 C4 27.46(10) . . ?
C5 U1 C6 28.30(11) . . ?
C6 U1 C2 48.81(11) . . ?
C6 U1 C3 57.54(11) . . ?
C6 U1 C4 48.81(11) . . ?
C8 N1 U1 120.7(2) . . ?
C8 N1 C13 118.3(3) . . ?
C13 N1 U1 121.0(2) . . ?
C24 N2 U1 122.2(2) . . ?
C24 N2 C29 117.7(3) . . ?
C29 N2 U1 120.1(2) . . ?
C40 N3 U1 118.8(2) . . ?
C40 N3 C45 117.7(3) . . ?
C45 N3 U1 123.3(2) . . ?
N5 N4 U1 160.7(3) . . ?
N6 N5 N4 178.9(7) . . ?
C2 C1 U1 77.4(2) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C7 118.5(3) . . ?
C6 C1 U1 76.6(2) . . ?
C6 C1 C7 120.8(3) . . ?
C7 C1 U1 102.9(2) . . ?
U1 C2 H2 120.7 . . ?
C1 C2 U1 74.8(2) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.5(4) . . ?
C3 C2 U1 76.3(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 U1 76.0(2) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C23 120.5(3) . . ?
C4 C3 U1 76.2(2) . . ?
C4 C3 C23 119.0(4) . . ?
C23 C3 U1 103.4(2) . . ?
U1 C4 H4 121.1 . . ?
C3 C4 U1 75.7(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 U1 75.0(2) . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 U1 77.5(2) . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 C39 118.7(4) . . ?
C6 C5 U1 75.9(2) . . ?
C6 C5 C39 120.4(3) . . ?
C39 C5 U1 101.9(2) . . ?
U1 C6 H6 120.3 . . ?
C1 C6 U1 75.5(2) . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 U1 75.8(2) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 116.2(3) . . ?
C12 C7 C1 122.9(4) . . ?
C12 C7 C8 120.8(4) . . ?
N1 C8 C7 118.6(3) . . ?
C9 C8 N1 125.0(4) . . ?
C9 C8 C7 116.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C14 106.3(3) . . ?
N1 C13 C15 113.9(3) . . ?
N1 C13 C16 112.7(3) . . ?
C14 C13 C16 106.3(3) . . ?
C15 C13 C14 107.7(3) . . ?
C15 C13 C16 109.4(3) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C18 112.5(3) . . ?
H14A C14 H14B 107.8 . . ?
C18 C14 H14A 109.1 . . ?
C18 C14 H14B 109.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C19 C15 C13 110.8(3) . . ?
C19 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.4 . . ?
C13 C16 C17 111.1(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17 109.7 . . ?
C20 C17 C16 109.1(3) . . ?
C20 C17 H17 109.7 . . ?
C20 C17 C21 109.4(4) . . ?
C21 C17 C16 109.4(3) . . ?
C21 C17 H17 109.7 . . ?
C14 C18 H18 110.1 . . ?
C21 C18 C14 108.1(3) . . ?
C21 C18 H18 110.1 . . ?
C22 C18 C14 109.5(3) . . ?
C22 C18 H18 110.1 . . ?
C22 C18 C21 108.7(4) . . ?
C15 C19 H19 109.3 . . ?
C15 C19 C20 109.2(3) . . ?
C20 C19 H19 109.3 . . ?
C22 C19 C15 109.7(4) . . ?
C22 C19 H19 109.3 . . ?
C22 C19 C20 109.9(4) . . ?
C17 C20 C19 109.6(4) . . ?
C17 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C17 C21 H21A 109.7 . . ?
C17 C21 H21B 109.7 . . ?
C18 C21 C17 110.0(4) . . ?
C18 C21 H21A 109.7 . . ?
C18 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C18 C22 H22A 109.7 . . ?
C18 C22 H22B 109.7 . . ?
C19 C22 C18 109.8(4) . . ?
C19 C22 H22A 109.7 . . ?
C19 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C3 116.5(3) . . ?
C28 C23 C3 122.2(4) . . ?
C28 C23 C24 121.2(4) . . ?
N2 C24 C23 118.7(3) . . ?
C25 C24 N2 125.1(4) . . ?
C25 C24 C23 116.0(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
N2 C29 C30 113.0(3) . . ?
N2 C29 C31 113.7(3) . . ?
N2 C29 C32 106.7(3) . . ?
C31 C29 C30 108.9(3) . . ?
C32 C29 C30 106.2(3) . . ?
C32 C29 C31 108.0(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C34 C30 C29 111.0(3) . . ?
C34 C30 H30A 109.4 . . ?
C34 C30 H30B 109.4 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 C35 110.8(4) . . ?
H31A C31 H31B 108.1 . . ?
C35 C31 H31A 109.5 . . ?
C35 C31 H31B 109.5 . . ?
C29 C32 H32A 109.1 . . ?
C29 C32 H32B 109.1 . . ?
C29 C32 C33 112.4(3) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33 110.0 . . ?
C36 C33 C32 108.7(4) . . ?
C36 C33 H33 110.0 . . ?
C37 C33 C32 108.3(4) . . ?
C37 C33 H33 110.0 . . ?
C37 C33 C36 109.8(4) . . ?
C30 C34 H34 109.1 . . ?
C30 C34 C37 109.2(4) . . ?
C37 C34 H34 109.1 . . ?
C38 C34 C30 109.7(4) . . ?
C38 C34 H34 109.1 . . ?
C38 C34 C37 110.6(4) . . ?
C31 C35 H35 109.7 . . ?
C36 C35 C31 109.3(4) . . ?
C36 C35 H35 109.7 . . ?
C36 C35 C38 109.5(4) . . ?
C38 C35 C31 109.0(4) . . ?
C38 C35 H35 109.7 . . ?
C33 C36 H36A 109.7 . . ?
C33 C36 H36B 109.7 . . ?
C35 C36 C33 110.0(4) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C33 C37 C34 109.0(4) . . ?
C33 C37 H37A 109.9 . . ?
C33 C37 H37B 109.9 . . ?
C34 C37 H37A 109.9 . . ?
C34 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C34 C38 C35 109.9(4) . . ?
C34 C38 H38A 109.7 . . ?
C34 C38 H38B 109.7 . . ?
C35 C38 H38A 109.7 . . ?
C35 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C5 116.6(3) . . ?
C44 C39 C5 122.2(4) . . ?
C44 C39 C40 120.6(4) . . ?
C39 C40 N3 118.7(3) . . ?
C41 C40 N3 124.0(4) . . ?
C41 C40 C39 117.1(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
N3 C45 C46 107.4(3) . . ?
N3 C45 C47 114.3(3) . . ?
N3 C45 C48 112.6(3) . . ?
C46 C45 C48 106.1(3) . . ?
C47 C45 C46 107.8(3) . . ?
C47 C45 C48 108.3(3) . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C50 C46 C45 112.7(3) . . ?
C50 C46 H46A 109.1 . . ?
C50 C46 H46B 109.1 . . ?
C45 C47 H47A 109.3 . . ?
C45 C47 H47B 109.3 . . ?
C45 C47 C51 111.8(3) . . ?
H47A C47 H47B 107.9 . . ?
C51 C47 H47A 109.3 . . ?
C51 C47 H47B 109.3 . . ?
C45 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C45 111.3(3) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49 109.5 . . ?
C52 C49 C48 108.9(3) . . ?
C52 C49 H49 109.5 . . ?
C53 C49 C48 109.8(3) . . ?
C53 C49 H49 109.5 . . ?
C53 C49 C52 109.6(4) . . ?
C46 C50 H50 109.8 . . ?
C46 C50 C53 108.7(3) . . ?
C46 C50 C54 109.8(3) . . ?
C53 C50 H50 109.8 . . ?
C54 C50 H50 109.8 . . ?
C54 C50 C53 108.8(4) . . ?
C47 C51 H51 109.7 . . ?
C47 C51 C52 108.8(3) . . ?
C52 C51 H51 109.7 . . ?
C54 C51 C47 109.6(3) . . ?
C54 C51 H51 109.7 . . ?
C54 C51 C52 109.1(3) . . ?
C49 C52 C51 109.9(3) . . ?
C49 C52 H52A 109.7 . . ?
C49 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C49 C53 C50 109.4(3) . . ?
C49 C53 H53A 109.8 . . ?
C49 C53 H53B 109.8 . . ?
C50 C53 H53A 109.8 . . ?
C50 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C50 C54 H54A 109.7 . . ?
C50 C54 H54B 109.7 . . ?
C51 C54 C50 109.7(3) . . ?
C51 C54 H54A 109.7 . . ?
C51 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C57 O1 C56 119.9(15) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O1 C56 H56A 110.7 . . ?
O1 C56 H56B 110.7 . . ?
C55 C56 O1 105.3(13) . . ?
C55 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O1 C57 H57A 109.9 . . ?
O1 C57 H57B 109.9 . . ?
O1 C57 C58 108.9(17) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 O2 C61 119(2) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
O2 C60 C59 110(2) . . ?
O2 C60 H60A 109.7 . . ?
O2 C60 H60B 109.7 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O2 C61 H61A 107.6 . . ?
O2 C61 H61B 107.6 . . ?
O2 C61 C62 119(3) . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 H61A 107.6 . . ?
C62 C61 H61B 107.6 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.3 . . ?
C61 C62 H62C 109.7 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 O3 C65 122.9(15) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
O3 C64 C63 115.8(15) . . ?
O3 C64 H64A 108.3 . . ?
O3 C64 H64B 108.3 . . ?
C63 C64 H64A 108.3 . . ?
C63 C64 H64B 108.3 . . ?
H64A C64 H64B 107.4 . . ?
O3 C65 H65A 111.4 . . ?
O3 C65 H65B 111.4 . . ?
O3 C65 C66 101.7(14) . . ?
H65A C65 H65B 109.3 . . ?
C66 C65 H65A 111.4 . . ?
C66 C65 H65B 111.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

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 N1 C8 C7 -39.2(4) . . . . ?
U1 N1 C8 C9 137.6(3) . . . . ?
U1 N1 C13 C14 22.4(4) . . . . ?
U1 N1 C13 C15 -96.0(3) . . . . ?
U1 N1 C13 C16 138.5(3) . . . . ?
U1 N2 C24 C23 -38.2(5) . . . . ?
U1 N2 C24 C25 137.0(4) . . . . ?
U1 N2 C29 C30 141.0(3) . . . . ?
U1 N2 C29 C31 -94.3(3) . . . . ?
U1 N2 C29 C32 24.6(4) . . . . ?
U1 N3 C40 C39 -43.3(4) . . . . ?
U1 N3 C40 C41 131.0(4) . . . . ?
U1 N3 C45 C46 21.3(4) . . . . ?
U1 N3 C45 C47 -98.2(3) . . . . ?
U1 N3 C45 C48 137.7(3) . . . . ?
U1 C1 C2 C3 63.0(3) . . . . ?
U1 C1 C6 C5 -63.0(3) . . . . ?
U1 C1 C7 C8 26.0(4) . . . . ?
U1 C1 C7 C12 -149.5(3) . . . . ?
U1 C2 C3 C4 65.6(3) . . . . ?
U1 C2 C3 C23 -97.5(3) . . . . ?
U1 C3 C4 C5 62.1(3) . . . . ?
U1 C3 C23 C24 24.5(4) . . . . ?
U1 C3 C23 C28 -152.2(3) . . . . ?
U1 C4 C5 C6 66.2(3) . . . . ?
U1 C4 C5 C39 -96.9(3) . . . . ?
U1 C5 C6 C1 62.9(3) . . . . ?
U1 C5 C39 C40 25.7(4) . . . . ?
U1 C5 C39 C44 -145.9(4) . . . . ?
N1 C8 C9 C10 -176.1(4) . . . . ?
N1 C13 C14 C18 -179.4(3) . . . . ?
N1 C13 C15 C19 175.8(3) . . . . ?
N1 C13 C16 C17 -175.3(3) . . . . ?
N2 C24 C25 C26 -177.7(4) . . . . ?
N2 C29 C30 C34 -175.7(4) . . . . ?
N2 C29 C31 C35 176.2(3) . . . . ?
N2 C29 C32 C33 179.7(3) . . . . ?
N3 C40 C41 C42 -174.1(4) . . . . ?
N3 C45 C46 C50 179.9(3) . . . . ?
N3 C45 C47 C51 176.3(3) . . . . ?
N3 C45 C48 C49 -175.4(3) . . . . ?
C1 C2 C3 U1 -62.2(3) . . . . ?
C1 C2 C3 C4 3.4(5) . . . . ?
C1 C2 C3 C23 -159.8(4) . . . . ?
C1 C7 C8 N1 0.5(5) . . . . ?
C1 C7 C8 C9 -176.6(3) . . . . ?
C1 C7 C12 C11 176.4(4) . . . . ?
C2 C1 C6 U1 67.1(3) . . . . ?
C2 C1 C6 C5 4.1(5) . . . . ?
C2 C1 C7 C8 -56.5(5) . . . . ?
C2 C1 C7 C12 128.1(4) . . . . ?
C2 C3 C4 U1 -65.5(3) . . . . ?
C2 C3 C4 C5 -3.4(5) . . . . ?
C2 C3 C23 C24 106.0(4) . . . . ?
C2 C3 C23 C28 -70.7(5) . . . . ?
C3 C4 C5 U1 -62.4(3) . . . . ?
C3 C4 C5 C6 3.7(5) . . . . ?
C3 C4 C5 C39 -159.3(3) . . . . ?
C3 C23 C24 N2 0.6(5) . . . . ?
C3 C23 C24 C25 -174.9(4) . . . . ?
C3 C23 C28 C27 175.9(4) . . . . ?
C4 C3 C23 C24 -57.0(5) . . . . ?
C4 C3 C23 C28 126.2(4) . . . . ?
C4 C5 C6 U1 -67.0(3) . . . . ?
C4 C5 C6 C1 -4.1(5) . . . . ?
C4 C5 C39 C40 107.9(4) . . . . ?
C4 C5 C39 C44 -63.7(5) . . . . ?
C5 C39 C40 N3 3.1(5) . . . . ?
C5 C39 C40 C41 -171.6(4) . . . . ?
C5 C39 C44 C43 171.7(4) . . . . ?
C6 C1 C2 U1 -66.7(3) . . . . ?
C6 C1 C2 C3 -3.7(5) . . . . ?
C6 C1 C7 C8 107.9(4) . . . . ?
C6 C1 C7 C12 -67.5(5) . . . . ?
C6 C5 C39 C40 -54.9(5) . . . . ?
C6 C5 C39 C44 133.5(4) . . . . ?
C7 C1 C2 U1 97.9(3) . . . . ?
C7 C1 C2 C3 160.9(3) . . . . ?
C7 C1 C6 U1 -97.2(3) . . . . ?
C7 C1 C6 C5 -160.2(3) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 N1 C13 C14 -156.6(3) . . . . ?
C8 N1 C13 C15 85.0(4) . . . . ?
C8 N1 C13 C16 -40.5(4) . . . . ?
C8 C7 C12 C11 1.2(6) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C7 -1.1(7) . . . . ?
C12 C7 C8 N1 176.0(4) . . . . ?
C12 C7 C8 C9 -1.0(6) . . . . ?
C13 N1 C8 C7 139.8(3) . . . . ?
C13 N1 C8 C9 -43.3(5) . . . . ?
C13 C14 C18 C21 -60.8(4) . . . . ?
C13 C14 C18 C22 57.5(4) . . . . ?
C13 C15 C19 C20 59.2(5) . . . . ?
C13 C15 C19 C22 -61.3(4) . . . . ?
C13 C16 C17 C20 -59.2(4) . . . . ?
C13 C16 C17 C21 60.4(4) . . . . ?
C14 C13 C15 C19 58.2(4) . . . . ?
C14 C13 C16 C17 -59.2(4) . . . . ?
C14 C18 C21 C17 58.6(5) . . . . ?
C14 C18 C22 C19 -57.8(5) . . . . ?
C15 C13 C14 C18 -57.0(4) . . . . ?
C15 C13 C16 C17 56.8(4) . . . . ?
C15 C19 C20 C17 -61.1(5) . . . . ?
C15 C19 C22 C18 60.1(4) . . . . ?
C16 C13 C14 C18 60.2(4) . . . . ?
C16 C13 C15 C19 -56.9(4) . . . . ?
C16 C17 C20 C19 60.7(4) . . . . ?
C16 C17 C21 C18 -59.3(5) . . . . ?
C20 C17 C21 C18 60.1(4) . . . . ?
C20 C19 C22 C18 -59.9(4) . . . . ?
C21 C17 C20 C19 -58.9(4) . . . . ?
C21 C18 C22 C19 60.2(4) . . . . ?
C22 C18 C21 C17 -60.2(5) . . . . ?
C22 C19 C20 C17 59.3(4) . . . . ?
C23 C3 C4 U1 97.9(3) . . . . ?
C23 C3 C4 C5 160.0(4) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C24 N2 C29 C30 -36.7(5) . . . . ?
C24 N2 C29 C31 88.0(4) . . . . ?
C24 N2 C29 C32 -153.1(3) . . . . ?
C24 C23 C28 C27 -0.7(6) . . . . ?
C24 C25 C26 C27 1.9(7) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C28 C23 C24 N2 177.4(4) . . . . ?
C28 C23 C24 C25 1.9(6) . . . . ?
C29 N2 C24 C23 139.5(4) . . . . ?
C29 N2 C24 C25 -45.4(6) . . . . ?
C29 C30 C34 C37 62.0(5) . . . . ?
C29 C30 C34 C38 -59.5(5) . . . . ?
C29 C31 C35 C36 -60.6(5) . . . . ?
C29 C31 C35 C38 59.1(5) . . . . ?
C29 C32 C33 C36 58.5(5) . . . . ?
C29 C32 C33 C37 -60.7(5) . . . . ?
C30 C29 C31 C35 -56.9(4) . . . . ?
C30 C29 C32 C33 58.9(5) . . . . ?
C30 C34 C37 C33 -61.4(5) . . . . ?
C30 C34 C38 C35 61.0(5) . . . . ?
C31 C29 C30 C34 57.0(5) . . . . ?
C31 C29 C32 C33 -57.7(5) . . . . ?
C31 C35 C36 C33 60.5(5) . . . . ?
C31 C35 C38 C34 -60.6(5) . . . . ?
C32 C29 C30 C34 -59.1(4) . . . . ?
C32 C29 C31 C35 58.0(4) . . . . ?
C32 C33 C36 C35 -58.9(5) . . . . ?
C32 C33 C37 C34 59.8(5) . . . . ?
C36 C33 C37 C34 -58.8(5) . . . . ?
C36 C35 C38 C34 58.9(5) . . . . ?
C37 C33 C36 C35 59.4(5) . . . . ?
C37 C34 C38 C35 -59.6(5) . . . . ?
C38 C34 C37 C33 59.5(5) . . . . ?
C38 C35 C36 C33 -58.8(5) . . . . ?
C39 C5 C6 U1 95.8(3) . . . . ?
C39 C5 C6 C1 158.7(3) . . . . ?
C39 C40 C41 C42 0.3(7) . . . . ?
C40 N3 C45 C46 -153.1(3) . . . . ?
C40 N3 C45 C47 87.4(4) . . . . ?
C40 N3 C45 C48 -36.8(4) . . . . ?
C40 C39 C44 C43 0.4(7) . . . . ?
C40 C41 C42 C43 -1.2(8) . . . . ?
C41 C42 C43 C44 1.7(8) . . . . ?
C42 C43 C44 C39 -1.3(8) . . . . ?
C44 C39 C40 N3 174.8(4) . . . . ?
C44 C39 C40 C41 0.1(6) . . . . ?
C45 N3 C40 C39 131.4(4) . . . . ?
C45 N3 C40 C41 -54.3(5) . . . . ?
C45 C46 C50 C53 -60.9(4) . . . . ?
C45 C46 C50 C54 58.0(4) . . . . ?
C45 C47 C51 C52 59.5(4) . . . . ?
C45 C47 C51 C54 -59.8(4) . . . . ?
C45 C48 C49 C52 -59.5(4) . . . . ?
C45 C48 C49 C53 60.6(4) . . . . ?
C46 C45 C47 C51 57.0(4) . . . . ?
C46 C45 C48 C49 -58.2(4) . . . . ?
C46 C50 C53 C49 59.0(5) . . . . ?
C46 C50 C54 C51 -58.0(4) . . . . ?
C47 C45 C46 C50 -56.5(4) . . . . ?
C47 C45 C48 C49 57.2(4) . . . . ?
C47 C51 C52 C49 -60.3(4) . . . . ?
C47 C51 C54 C50 59.0(4) . . . . ?
C48 C45 C46 C50 59.3(4) . . . . ?
C48 C45 C47 C51 -57.3(4) . . . . ?
C48 C49 C52 C51 60.5(4) . . . . ?
C48 C49 C53 C50 -59.4(5) . . . . ?
C52 C49 C53 C50 60.2(5) . . . . ?
C52 C51 C54 C50 -60.2(4) . . . . ?
C53 C49 C52 C51 -59.6(4) . . . . ?
C53 C50 C54 C51 60.8(4) . . . . ?
C54 C50 C53 C49 -60.6(4) . . . . ?
C54 C51 C52 C49 59.3(4) . . . . ?
C56 O1 C57 C58 -163.9(18) . . . . ?
C57 O1 C56 C55 -170.7(14) . . . . ?
C60 O2 C61 C62 -169(3) . . . . ?
C61 O2 C60 C59 -169(3) . . . . ?
C64 O3 C65 C66 104(2) . . . . ?
C65 O3 C64 C63 168(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2351603'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF


_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H75 N6 U, 2(C10 H20 K0.5 O4)'
_chemical_formula_sum            'C84 H115 K N6 O8 U'
_chemical_formula_weight         1613.94
_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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1622(2)
_cell_length_b                   14.7733(2)
_cell_length_c                   22.4211(3)
_cell_angle_alpha                98.1000(10)
_cell_angle_beta                 103.2850(10)
_cell_angle_gamma                100.6780(10)
_cell_volume                     4403.07(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35527
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.4290
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.546
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                19048
_reflns_number_total             22152
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         22152
_refine_ls_number_restraints     596
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.051
_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)+(0.0522P)²+0.5496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C61-C56
 1.52 with sigma of 0.02
 C60-C57 = C60-C64 = C63-C59 = C59-C62 = C59-C58 = C62-C61 = C56-C55
 1.53 with sigma of 0.02
 C60-C63 = C57-C55 = C64-C61 = C55-C58
 1.54 with sigma of 0.02
 C59A-C62A
 1.52 with sigma of 0.02
 C60A-C56A = C63A-C61A = C64A-C59A = C61A-C58A
 1.54 with sigma of 0.02
 C60A-C63A = C60A-C64A = C56A-C55A = C55A-C57A = C55A-C58A = C57A-C59A = C62A-
 C61A
 1.53 with sigma of 0.02
 C64-C56 = C63-C62 = C63-C58 = C59-C61 = C62-C56 = C56-C58
 2.5 with sigma of 0.04
 C60-C59
 2.54 with sigma of 0.04
 C61-C55
 2.49 with sigma of 0.04
 C57-C56 = C57-C58 = C64-C62 = C59-C55
 2.51 with sigma of 0.04
 C60-C55 = C60-C61
 2.52 with sigma of 0.04
 C59A-C61A
 2.49 with sigma of 0.04
 C60A-C61A = C60A-C59A
 2.52 with sigma of 0.04
 C60A-C55A
 2.54 with sigma of 0.04
 C63A-C62A = C63A-C58A = C64A-C57A = C55A-C61A
 2.51 with sigma of 0.04
 C64A-C62A = C56A-C57A = C56A-C58A = C55A-C59A = C57A-C62A = C62A-C58A
 2.5 with sigma of 0.04
 N5-N6 \\sim N5A-N6A
 with sigma of 0.02
 N5A-N4 \\sim N5-N4
 with sigma of 0.02
 C81-C82 \\sim C84-C83
 with sigma of 0.01
 O8-C84 \\sim O8-C81
 with sigma of 0.01
 C60-C57 \\sim C60-C64 \\sim C60-C63 \\sim C59-C62 \\sim C62-C61 \\sim C61-C56
\\sim C56-C55 \\sim C55-C58
 \\sim C58-C59 \\sim C57-C55 \\sim C64-C61 \\sim C63-C59
 with sigma of 0.02
 C57-C64 \\sim C64-C63 \\sim C63-C57 \\sim C59-C55 \\sim C55-C61 \\sim C61-C59
\\sim C62-C58 \\sim C62-C56
 \\sim C56-C58
 with sigma of 0.04
 C59-C56 \\sim C61-C58 \\sim C55-C62
 with sigma of 0.05
 C60A-C63A \\sim C60A-C64A \\sim C60A-C56A \\sim C55A-C57A \\sim C57A-C59A
\\sim C59A-C62A \\sim C62A-
 C61A \\sim C61A-C58A \\sim C58A-C55A \\sim C63A-C61A \\sim C64A-C59A \\sim
C56A-C55A
 with sigma of 0.02
 C63A-C64A \\sim C64A-C56A \\sim C56A-C63A \\sim C55A-C61A \\sim C61A-C59A
\\sim C59A-C55A \\sim C57A-
 C58A \\sim C57A-C62A \\sim C62A-C58A
 with sigma of 0.04
 C55A-C62A \\sim C59A-C58A \\sim C61A-C57A
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim C64: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim
C62A \\sim C63A \\sim C64A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N6 \\sim N6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C74) = Uanis(C71) = Uanis(C72) = Uanis(C73)
Uanis(C84) = Uanis(C83) = Uanis(C82) = Uanis(C81)
Uanis(N5A) = Uanis(N5)
4. Rigid body (RIGU) restrains
 C55, C56, C57, C58, C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N5A)=Sof(N6A)=Sof(C55A)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=
 Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59A)=Sof(C60A)=
 Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(N5)=Sof(N6)=Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=
 Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51), C59(H59), C59A(H59A), C60(H60), C60A(H60A), C61(H61),
 C61A(H61A)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,
 H56B), C56A(H56C,H56D), C57(H57A,H57B), C57A(H57C,H57D), C58(H58A,H58B),
 C58A(H58C,H58D), C62(H62A,H62B), C62A(H62C,H62D), C63(H63A,H63B), C63A(H63C,
 H63D), C64(H64A,H64B), C64A(H64C,H64D), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B),
  C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,
 H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B),
 C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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 0.06583(2) 0.39546(2) 0.78818(2) 0.02224(4) Uani 1 1 d . . . . .
N1 N 0.07980(16) 0.36226(15) 0.89152(11) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.19067(16) 0.51915(16) 0.77280(11) 0.0303(5) Uani 1 1 d . . . . .
N3 N -0.08739(16) 0.33539(15) 0.70846(10) 0.0284(5) Uani 1 1 d . . . . .
N4 N 0.12803(16) 0.29082(15) 0.75850(11) 0.0302(5) Uani 1 1 d D . . . .
N5 N 0.1574(6) 0.2240(6) 0.7271(3) 0.0348(13) Uani 0.604(4) 1 d D . P A 1
N5A N 0.1704(11) 0.2186(9) 0.7484(4) 0.0348(13) Uani 0.396(4) 1 d D . P A 2
N6 N 0.2249(4) 0.1932(3) 0.7562(2) 0.0449(12) Uani 0.604(4) 1 d D U P A 1
N6A N 0.2047(6) 0.2118(5) 0.7036(4) 0.058(2) Uani 0.396(4) 1 d D U P A 2
C1 C 0.03853(19) 0.53572(17) 0.88575(12) 0.0251(5) Uani 1 1 d . . . . .
C2 C 0.0755(2) 0.58987(17) 0.84686(13) 0.0272(5) Uani 1 1 d . . . . .
H2 H 0.137815 0.633568 0.862959 0.033 Uiso 1 1 calc R U . . .
C3 C 0.02318(19) 0.58172(17) 0.78436(13) 0.0273(5) Uani 1 1 d . . . . .
C4 C -0.07035(19) 0.52202(18) 0.76304(13) 0.0288(5) Uani 1 1 d . . . . .
H4 H -0.108250 0.518267 0.721523 0.035 Uiso 1 1 calc R U . . .
C5 C -0.11082(18) 0.46650(18) 0.80156(13) 0.0268(5) Uani 1 1 d . . . . .
C6 C -0.05742(19) 0.47605(18) 0.86300(12) 0.0270(5) Uani 1 1 d . . . . .
H6 H -0.085582 0.442157 0.890113 0.032 Uiso 1 1 calc R U . . .
C7 C 0.10788(19) 0.52362(19) 0.94292(12) 0.0275(5) Uani 1 1 d . . . . .
C8 C 0.12636(19) 0.43148(19) 0.94345(13) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.1984(2) 0.4240(2) 0.99686(14) 0.0378(7) Uani 1 1 d . . . . .
H9 H 0.213037 0.364520 1.000539 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2482(2) 0.5005(2) 1.04381(14) 0.0410(7) Uani 1 1 d . . . . .
H10 H 0.295592 0.491920 1.078898 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2309(2) 0.5888(2) 1.04111(13) 0.0374(7) Uani 1 1 d . . . . .
H11 H 0.266414 0.641122 1.073257 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1599(2) 0.5986(2) 0.98991(13) 0.0326(6) Uani 1 1 d . . . . .
H12 H 0.146868 0.658882 0.987174 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0530(2) 0.26283(18) 0.89728(13) 0.0296(6) Uani 1 1 d . . . . .
C14 C -0.0334(2) 0.21469(19) 0.84031(14) 0.0348(6) Uani 1 1 d . . . . .
H14A H -0.089399 0.246147 0.840209 0.042 Uiso 1 1 calc R U . . .
H14B H -0.011876 0.222091 0.801939 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1372(2) 0.21031(19) 0.89801(14) 0.0337(6) Uani 1 1 d . . . . .
H15A H 0.162319 0.216791 0.860755 0.040 Uiso 1 1 calc R U . . .
H15B H 0.192874 0.238992 0.935526 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0118(2) 0.2499(2) 0.95459(16) 0.0426(7) Uani 1 1 d . . . . .
H16A H 0.064491 0.279546 0.993421 0.051 Uiso 1 1 calc R U . . .
H16B H -0.044436 0.281321 0.953474 0.051 Uiso 1 1 calc R U . . .
C17 C -0.0240(3) 0.1450(2) 0.95455(18) 0.0516(9) Uani 1 1 d . . . . .
H17 H -0.048403 0.138318 0.992517 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1018(2) 0.1064(2) 0.89833(16) 0.0418(7) Uani 1 1 d . . . . .
H18 H 0.157996 0.074043 0.899000 0.050 Uiso 1 1 calc R U . . .
C19 C -0.0697(3) 0.1109(2) 0.83917(18) 0.0489(8) Uani 1 1 d . . . . .
H19 H -0.124679 0.082190 0.800572 0.059 Uiso 1 1 calc R U . . .
C20 C -0.1075(3) 0.0999(3) 0.8973(2) 0.0606(10) Uani 1 1 d . . . . .
H20A H -0.164310 0.130343 0.896751 0.073 Uiso 1 1 calc R U . . .
H20B H -0.130556 0.032531 0.897615 0.073 Uiso 1 1 calc R U . . .
C21 C 0.0629(3) 0.0967(2) 0.95622(18) 0.0524(9) Uani 1 1 d . . . . .
H21A H 0.040661 0.029487 0.957164 0.063 Uiso 1 1 calc R U . . .
H21B H 0.117091 0.125739 0.994481 0.063 Uiso 1 1 calc R U . . .
C22 C 0.0167(3) 0.0621(2) 0.84056(17) 0.0477(8) Uani 1 1 d . . . . .
H22A H -0.006382 -0.005337 0.840635 0.057 Uiso 1 1 calc R U . . .
H22B H 0.040451 0.067312 0.802671 0.057 Uiso 1 1 calc R U . . .
C23 C 0.07656(19) 0.61672(17) 0.73942(12) 0.0279(5) Uani 1 1 d . . . . .
C24 C 0.16366(19) 0.58220(18) 0.73554(13) 0.0294(6) Uani 1 1 d . . . . .
C25 C 0.2094(2) 0.6122(2) 0.68995(15) 0.0381(7) Uani 1 1 d . . . . .
H25 H 0.268020 0.592456 0.685649 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1716(2) 0.6693(2) 0.65129(16) 0.0437(7) Uani 1 1 d . . . . .
H26 H 0.205375 0.688179 0.621479 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0868(2) 0.6995(2) 0.65478(15) 0.0405(7) Uani 1 1 d . . . . .
H27 H 0.060876 0.737719 0.627326 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0398(2) 0.6727(2) 0.69966(14) 0.0344(6) Uani 1 1 d . . . . .
H28 H -0.018774 0.693381 0.703009 0.041 Uiso 1 1 calc R U . . .
C29 C 0.29620(19) 0.51567(19) 0.79655(14) 0.0316(6) Uani 1 1 d . . . . .
C30 C 0.3683(2) 0.6133(2) 0.81622(17) 0.0456(8) Uani 1 1 d . . . . .
H30A H 0.367121 0.643060 0.779239 0.055 Uiso 1 1 calc R U . . .
H30B H 0.346131 0.653795 0.846846 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3344(2) 0.4521(2) 0.75106(15) 0.0385(7) Uani 1 1 d . . . . .
H31A H 0.289440 0.388912 0.738728 0.046 Uiso 1 1 calc R U . . .
H31B H 0.334102 0.478674 0.712879 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3027(2) 0.4747(2) 0.85545(14) 0.0342(6) Uani 1 1 d . . . . .
H32A H 0.257022 0.411912 0.844856 0.041 Uiso 1 1 calc R U . . .
H32B H 0.279640 0.515173 0.885590 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4073(2) 0.4655(2) 0.88669(16) 0.0442(7) Uani 1 1 d . . . . .
H33 H 0.407015 0.437901 0.924914 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4751(2) 0.6050(2) 0.84540(19) 0.0528(9) Uani 1 1 d . . . . .
H34 H 0.520773 0.668746 0.856645 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4407(2) 0.4441(2) 0.78184(17) 0.0461(8) Uani 1 1 d . . . . .
H35 H 0.464110 0.402714 0.751735 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4427(2) 0.4029(2) 0.84044(17) 0.0470(8) Uani 1 1 d . . . . .
H36A H 0.511322 0.397831 0.859748 0.056 Uiso 1 1 calc R U . . .
H36B H 0.398938 0.339192 0.829410 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4764(3) 0.5640(3) 0.90427(19) 0.0566(10) Uani 1 1 d . . . . .
H37A H 0.453616 0.605157 0.934160 0.068 Uiso 1 1 calc R U . . .
H37B H 0.545134 0.560235 0.924499 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5094(2) 0.5417(3) 0.7992(2) 0.0604(11) Uani 1 1 d . . . . .
H38A H 0.578464 0.537296 0.817926 0.073 Uiso 1 1 calc R U . . .
H38B H 0.508687 0.568703 0.761129 0.073 Uiso 1 1 calc R U . . .
C39 C -0.19447(19) 0.38411(19) 0.77164(13) 0.0291(6) Uani 1 1 d . . . . .
C40 C -0.1780(2) 0.31754(19) 0.72362(13) 0.0309(6) Uani 1 1 d . . . . .
C41 C -0.2548(2) 0.2374(2) 0.69905(15) 0.0394(7) Uani 1 1 d . . . . .
H41 H -0.247488 0.191005 0.667583 0.047 Uiso 1 1 calc R U . . .
C42 C -0.3414(2) 0.2231(2) 0.71883(17) 0.0450(8) Uani 1 1 d . . . . .
H42 H -0.391653 0.167545 0.700445 0.054 Uiso 1 1 calc R U . . .
C43 C -0.3561(2) 0.2877(2) 0.76462(15) 0.0381(7) Uani 1 1 d . . . . .
H43 H -0.415469 0.277279 0.777997 0.046 Uiso 1 1 calc R U . . .
C44 C -0.2819(2) 0.3678(2) 0.79048(13) 0.0332(6) Uani 1 1 d . . . . .
H44 H -0.290951 0.413066 0.821992 0.040 Uiso 1 1 calc R U . . .
C45 C -0.08381(19) 0.31344(19) 0.64306(13) 0.0305(6) Uani 1 1 d . . . . .
C46 C 0.0109(2) 0.3792(2) 0.63889(13) 0.0336(6) Uani 1 1 d . . . . .
H46A H 0.007754 0.445013 0.652645 0.040 Uiso 1 1 calc R U . . .
H46B H 0.069384 0.366767 0.667682 0.040 Uiso 1 1 calc R U . . .
C47 C -0.0765(2) 0.2129(2) 0.62016(15) 0.0410(7) Uani 1 1 d . . . . .
H47A H -0.019090 0.198350 0.648629 0.049 Uiso 1 1 calc R U . . .
H47B H -0.137598 0.168542 0.620992 0.049 Uiso 1 1 calc R U . . .
C48 C -0.1713(2) 0.3368(2) 0.59736(14) 0.0387(7) Uani 1 1 d . . . . .
H48A H -0.234486 0.294941 0.597537 0.046 Uiso 1 1 calc R U . . .
H48B H -0.175165 0.402324 0.611319 0.046 Uiso 1 1 calc R U . . .
C49 C -0.1584(2) 0.3247(3) 0.53094(15) 0.0479(8) Uani 1 1 d . . . . .
H49 H -0.216625 0.339294 0.502282 0.057 Uiso 1 1 calc R U . . .
C50 C 0.0250(2) 0.3672(2) 0.57275(14) 0.0411(7) Uani 1 1 d . . . . .
H50 H 0.087899 0.410930 0.572524 0.049 Uiso 1 1 calc R U . . .
C51 C -0.0638(3) 0.2002(2) 0.55439(17) 0.0534(9) Uani 1 1 d . . . . .
H51 H -0.060520 0.133864 0.540233 0.064 Uiso 1 1 calc R U . . .
C52 C -0.1537(3) 0.2240(3) 0.50989(17) 0.0591(10) Uani 1 1 d . . . . .
H52A H -0.146425 0.214970 0.466719 0.071 Uiso 1 1 calc R U . . .
H52B H -0.216282 0.181193 0.510136 0.071 Uiso 1 1 calc R U . . .
C53 C -0.0636(3) 0.3901(3) 0.52925(16) 0.0489(8) Uani 1 1 d . . . . .
H53A H -0.066570 0.456063 0.542775 0.059 Uiso 1 1 calc R U . . .
H53B H -0.056129 0.382435 0.486120 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0311(3) 0.2669(2) 0.55212(16) 0.0489(8) Uani 1 1 d . . . . .
H54A H 0.089764 0.253201 0.579984 0.059 Uiso 1 1 calc R U . . .
H54B H 0.038978 0.257877 0.509070 0.059 Uiso 1 1 calc R U . . .
C55 C 0.2490(6) 0.1198(6) 0.7111(4) 0.049(2) Uani 0.604(4) 1 d D U P A 1
C55A C 0.2499(8) 0.1254(9) 0.7012(6) 0.060(4) Uani 0.396(4) 1 d D U P A 2
C56 C 0.3178(8) 0.1649(5) 0.6773(5) 0.106(4) Uani 0.604(4) 1 d D U P A 1
H56A H 0.373715 0.211747 0.707302 0.127 Uiso 0.604(4) 1 calc R U P A 1
H56B H 0.281922 0.197895 0.647080 0.127 Uiso 0.604(4) 1 calc R U P A 1
C56A C 0.2015(7) 0.0386(6) 0.7226(6) 0.066(3) Uani 0.396(4) 1 d D U P A 2
H56C H 0.209872 0.053583 0.768256 0.080 Uiso 0.396(4) 1 calc R U P A 2
H56D H 0.129232 0.021352 0.701852 0.080 Uiso 0.396(4) 1 calc R U P A 2
C57 C 0.3049(6) 0.0673(6) 0.7558(4) 0.088(2) Uani 0.604(4) 1 d D U P A 1
H57A H 0.363062 0.111671 0.785674 0.106 Uiso 0.604(4) 1 calc R U P A 1
H57B H 0.260685 0.038909 0.779849 0.106 Uiso 0.604(4) 1 calc R U P A 1
C57A C 0.2336(8) 0.1045(8) 0.6313(5) 0.075(3) Uani 0.396(4) 1 d D U P A 2
H57C H 0.266158 0.159896 0.617286 0.091 Uiso 0.396(4) 1 calc R U P A 2
H57D H 0.161475 0.089572 0.610317 0.091 Uiso 0.396(4) 1 calc R U P A 2
C58 C 0.1646(4) 0.0510(5) 0.6654(4) 0.087(3) Uani 0.604(4) 1 d D U P A 1
H58A H 0.127034 0.084575 0.636420 0.104 Uiso 0.604(4) 1 calc R U P A 1
H58B H 0.118941 0.020752 0.687897 0.104 Uiso 0.604(4) 1 calc R U P A 1
C58A C 0.3612(7) 0.1504(7) 0.7338(6) 0.074(3) Uani 0.396(4) 1 d D U P A 2
H58C H 0.393914 0.207453 0.721556 0.088 Uiso 0.396(4) 1 calc R U P A 2
H58D H 0.371216 0.163529 0.779637 0.088 Uiso 0.396(4) 1 calc R U P A 2
C59 C 0.1991(6) -0.0237(6) 0.6282(5) 0.108(3) Uani 0.604(4) 1 d D U P A 1
H59 H 0.141398 -0.068421 0.596988 0.129 Uiso 0.604(4) 1 calc R U P A 1
C59A C 0.2787(7) 0.0202(8) 0.6145(5) 0.072(3) Uani 0.396(4) 1 d D U P A 2
H59A H 0.267021 0.004166 0.568173 0.086 Uiso 0.396(4) 1 calc R U P A 2
C60 C 0.3397(7) -0.0090(6) 0.7197(5) 0.090(3) Uani 0.604(4) 1 d D U P A 1
H60 H 0.373685 -0.045333 0.748968 0.108 Uiso 0.604(4) 1 calc R U P A 1
C60A C 0.2474(7) -0.0443(6) 0.7074(4) 0.055(2) Uani 0.396(4) 1 d D U P A 2
H60A H 0.215998 -0.100442 0.722024 0.066 Uiso 0.396(4) 1 calc R U P A 2
C61 C 0.3576(8) 0.0917(6) 0.6432(5) 0.116(3) Uani 0.604(4) 1 d D U P A 1
H61 H 0.404794 0.122206 0.621057 0.139 Uiso 0.604(4) 1 calc R U P A 1
C61A C 0.4072(7) 0.0693(7) 0.7156(4) 0.052(2) Uani 0.396(4) 1 d D U P A 2
H61A H 0.480419 0.086205 0.735864 0.062 Uiso 0.396(4) 1 calc R U P A 2
C62 C 0.2718(10) 0.0228(9) 0.5967(5) 0.145(5) Uani 0.604(4) 1 d D U P A 1
H62A H 0.237486 0.055909 0.565938 0.174 Uiso 0.604(4) 1 calc R U P A 1
H62B H 0.297286 -0.025539 0.573907 0.174 Uiso 0.604(4) 1 calc R U P A 1
C62A C 0.3891(6) 0.0520(8) 0.6449(4) 0.048(2) Uani 0.396(4) 1 d D U P A 2
H62C H 0.416290 0.110477 0.631837 0.058 Uiso 0.396(4) 1 calc R U P A 2
H62D H 0.423517 0.003333 0.631578 0.058 Uiso 0.396(4) 1 calc R U P A 2
C63 C 0.2552(7) -0.0731(6) 0.6714(6) 0.100(3) Uani 0.604(4) 1 d D U P A 1
H63A H 0.281059 -0.119614 0.647183 0.120 Uiso 0.604(4) 1 calc R U P A 1
H63B H 0.209513 -0.107682 0.692131 0.120 Uiso 0.604(4) 1 calc R U P A 1
C63A C 0.3594(8) -0.0175(10) 0.7358(7) 0.075(4) Uani 0.396(4) 1 d D U P A 2
H63C H 0.373412 -0.005631 0.781945 0.090 Uiso 0.396(4) 1 calc R U P A 2
H63D H 0.388877 -0.070280 0.722939 0.090 Uiso 0.396(4) 1 calc R U P A 2
C64 C 0.4104(7) 0.0384(6) 0.6886(6) 0.100(3) Uani 0.604(4) 1 d D U P A 1
H64A H 0.437446 -0.008645 0.665828 0.120 Uiso 0.604(4) 1 calc R U P A 1
H64B H 0.466606 0.082525 0.720246 0.120 Uiso 0.604(4) 1 calc R U P A 1
C64A C 0.2300(11) -0.0635(8) 0.6374(4) 0.062(3) Uani 0.396(4) 1 d D U P A 2
H64C H 0.157496 -0.079506 0.617464 0.075 Uiso 0.396(4) 1 calc R U P A 2
H64D H 0.257147 -0.118177 0.624907 0.075 Uiso 0.396(4) 1 calc R U P A 2
K1 K 0.500000 0.500000 0.500000 0.0481(2) Uani 1 2 d S . P . .
O1 O 0.48614(16) 0.42185(18) 0.60370(12) 0.0536(6) Uani 1 1 d . . . . .
O2 O 0.67482(16) 0.50402(18) 0.58764(11) 0.0518(6) Uani 1 1 d . . . . .
O3 O 0.68213(17) 0.61617(17) 0.49737(12) 0.0519(6) Uani 1 1 d . . . . .
O4 O 0.5082(3) 0.3488(3) 0.4180(2) 0.1137(14) Uani 1 1 d . . . . .
C65 C 0.4056(3) 0.3445(3) 0.5953(2) 0.0650(11) Uani 1 1 d . . . . .
H65A H 0.400957 0.329187 0.636294 0.078 Uiso 1 1 calc R U . . .
H65B H 0.415802 0.288866 0.569538 0.078 Uiso 1 1 calc R U . . .
C66 C 0.5769(3) 0.4047(4) 0.6361(2) 0.0741(13) Uani 1 1 d . . . . .
H66A H 0.592975 0.351268 0.611572 0.089 Uiso 1 1 calc R U . . .
H66B H 0.571545 0.388824 0.676816 0.089 Uiso 1 1 calc R U . . .
C67 C 0.6574(3) 0.4915(4) 0.64613(19) 0.0707(12) Uani 1 1 d . . . . .
H67A H 0.636673 0.546721 0.665080 0.085 Uiso 1 1 calc R U . . .
H67B H 0.719206 0.485087 0.674877 0.085 Uiso 1 1 calc R U . . .
C68 C 0.7558(3) 0.5813(3) 0.59390(19) 0.0621(10) Uani 1 1 d . . . . .
H68A H 0.817751 0.570462 0.620019 0.074 Uiso 1 1 calc R U . . .
H68B H 0.742397 0.639606 0.614446 0.074 Uiso 1 1 calc R U . . .
C69 C 0.7677(2) 0.5908(3) 0.53071(19) 0.0555(9) Uani 1 1 d . . . . .
H69A H 0.828045 0.639584 0.534247 0.067 Uiso 1 1 calc R U . . .
H69B H 0.774963 0.530610 0.508561 0.067 Uiso 1 1 calc R U . . .
C70 C 0.6876(3) 0.6298(3) 0.43635(19) 0.0615(10) Uani 1 1 d . . . . .
H70A H 0.695078 0.571404 0.412013 0.074 Uiso 1 1 calc R U . . .
H70B H 0.745981 0.680412 0.439322 0.074 Uiso 1 1 calc R U . . .
C71 C 0.5673(8) 0.3508(5) 0.3770(5) 0.187(2) Uani 1 1 d . . . . .
H71A H 0.638340 0.364202 0.400284 0.225 Uiso 1 1 calc R U . . .
H71B H 0.557412 0.400847 0.352636 0.225 Uiso 1 1 calc R U . . .
C72 C 0.5403(8) 0.2617(5) 0.3360(5) 0.187(2) Uani 1 1 d . . . . .
H72A H 0.500752 0.266055 0.294386 0.225 Uiso 1 1 calc R U . . .
H72B H 0.600791 0.240225 0.331062 0.225 Uiso 1 1 calc R U . . .
C73 C 0.4846(8) 0.1993(5) 0.3623(5) 0.187(2) Uani 1 1 d . . . . .
H73A H 0.521367 0.152232 0.376829 0.225 Uiso 1 1 calc R U . . .
H73B H 0.420280 0.166471 0.332321 0.225 Uiso 1 1 calc R U . . .
C74 C 0.4694(8) 0.2619(5) 0.4158(5) 0.187(2) Uani 1 1 d . . . . .
H74A H 0.397149 0.254036 0.411810 0.225 Uiso 1 1 calc R U . . .
H74B H 0.499783 0.243352 0.455227 0.225 Uiso 1 1 calc R U . . .
K2 K 0.500000 1.000000 1.000000 0.0509(3) Uani 1 2 d S . P . .
O5 O 0.5650(2) 0.83313(18) 0.98942(15) 0.0703(8) Uani 1 1 d . . . . .
O6 O 0.6179(2) 0.9691(2) 0.91787(14) 0.0675(7) Uani 1 1 d . . . . .
O7 O 0.51426(19) 1.11178(18) 0.90970(14) 0.0682(8) Uani 1 1 d . . . . .
O8 O 0.6788(3) 1.0976(4) 1.0693(2) 0.1408(18) Uani 1 1 d D . . . .
C75 C 0.4922(4) 0.7950(3) 1.0710(3) 0.0908(17) Uani 1 1 d . . . . .
H75A H 0.431329 0.760887 1.038218 0.109 Uiso 1 1 calc R U . . .
H75B H 0.498336 0.762099 1.106758 0.109 Uiso 1 1 calc R U . . .
C76 C 0.5815(4) 0.7972(3) 1.0460(3) 0.0843(15) Uani 1 1 d . . . . .
H76A H 0.641052 0.837742 1.077061 0.101 Uiso 1 1 calc R U . . .
H76B H 0.593153 0.733167 1.037816 0.101 Uiso 1 1 calc R U . . .
C77 C 0.6459(4) 0.8363(4) 0.9621(3) 0.0841(15) Uani 1 1 d . . . . .
H77A H 0.657869 0.772461 0.952979 0.101 Uiso 1 1 calc R U . . .
H77B H 0.706944 0.877087 0.991697 0.101 Uiso 1 1 calc R U . . .
C78 C 0.6240(4) 0.8728(3) 0.9045(3) 0.0866(15) Uani 1 1 d . . . . .
H78A H 0.677030 0.867823 0.882951 0.104 Uiso 1 1 calc R U . . .
H78B H 0.560103 0.834979 0.876410 0.104 Uiso 1 1 calc R U . . .
C79 C 0.5999(3) 1.0096(4) 0.8648(2) 0.0805(14) Uani 1 1 d . . . . .
H79A H 0.535802 0.974801 0.835369 0.097 Uiso 1 1 calc R U . . .
H79B H 0.653421 1.006057 0.843518 0.097 Uiso 1 1 calc R U . . .
C80 C 0.5963(3) 1.1082(4) 0.8831(2) 0.0834(15) Uani 1 1 d . . . . .
H80A H 0.659267 1.142617 0.913889 0.100 Uiso 1 1 calc R U . . .
H80B H 0.588323 1.138368 0.846025 0.100 Uiso 1 1 calc R U . . .
C81 C 0.7647(5) 1.1355(5) 1.0536(3) 0.1258(12) Uani 1 1 d D . . . .
H81A H 0.759178 1.196155 1.040760 0.151 Uiso 1 1 calc R U . . .
H81B H 0.772219 1.092625 1.017689 0.151 Uiso 1 1 calc R U . . .
C82 C 0.8496(5) 1.1497(5) 1.1045(3) 0.1258(12) Uani 1 1 d D . . . .
H82A H 0.889197 1.102368 1.097754 0.151 Uiso 1 1 calc R U . . .
H82B H 0.892466 1.213161 1.110699 0.151 Uiso 1 1 calc R U . . .
C83 C 0.8103(5) 1.1396(5) 1.1554(3) 0.1258(12) Uani 1 1 d D . . . .
H83A H 0.834963 1.198122 1.187349 0.151 Uiso 1 1 calc R U . . .
H83B H 0.831831 1.087840 1.174512 0.151 Uiso 1 1 calc R U . . .
C84 C 0.7028(5) 1.1195(5) 1.1347(3) 0.1258(12) Uani 1 1 d D . . . .
H84A H 0.673189 1.065833 1.151498 0.151 Uiso 1 1 calc R U . . .
H84B H 0.677612 1.174740 1.148722 0.151 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 N1 2.407(2) . ?
U1 N2 2.418(2) . ?
U1 N3 2.397(2) . ?
U1 N4 2.023(2) . ?
U1 C1 2.939(2) . ?
U1 C2 2.950(2) . ?
U1 C3 2.933(2) . ?
U1 C4 2.944(2) . ?
U1 C5 2.946(2) . ?
U1 C6 2.972(2) . ?
N1 C8 1.378(4) . ?
N1 C13 1.479(3) . ?
N2 C24 1.384(3) . ?
N2 C29 1.480(3) . ?
N3 C40 1.390(3) . ?
N3 C45 1.471(3) . ?
N4 N5 1.316(6) . ?
N4 N5A 1.335(10) . ?
N5 N6 1.227(7) . ?
N5A N6A 1.212(11) . ?
N6 C55 1.516(9) . ?
N6A C55A 1.530(15) . ?
C1 C2 1.388(4) . ?
C1 C6 1.412(4) . ?
C1 C7 1.480(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(4) . ?
C3 C4 1.385(4) . ?
C3 C23 1.485(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(4) . ?
C5 C6 1.384(4) . ?
C5 C39 1.485(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.434(4) . ?
C7 C12 1.376(4) . ?
C8 C9 1.416(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.529(4) . ?
C13 C15 1.537(4) . ?
C13 C16 1.549(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C19 1.518(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C18 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.539(5) . ?
C17 H17 1.0000 . ?
C17 C20 1.503(6) . ?
C17 C21 1.528(5) . ?
C18 H18 1.0000 . ?
C18 C21 1.536(5) . ?
C18 C22 1.520(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(5) . ?
C19 C22 1.528(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.435(4) . ?
C23 C28 1.380(4) . ?
C24 C25 1.409(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.545(4) . ?
C29 C31 1.545(4) . ?
C29 C32 1.519(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.539(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.539(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.527(4) . ?
C33 H33 1.0000 . ?
C33 C36 1.523(5) . ?
C33 C37 1.538(5) . ?
C34 H34 1.0000 . ?
C34 C37 1.526(5) . ?
C34 C38 1.520(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(5) . ?
C35 C38 1.525(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.443(4) . ?
C39 C44 1.388(4) . ?
C40 C41 1.397(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.534(4) . ?
C45 C47 1.531(4) . ?
C45 C48 1.542(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.531(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.516(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.531(4) . ?
C49 H49 1.0000 . ?
C49 C52 1.515(5) . ?
C49 C53 1.513(4) . ?
C50 H50 1.0000 . ?
C50 C53 1.527(5) . ?
C50 C54 1.513(4) . ?
C51 H51 1.0000 . ?
C51 C52 1.556(6) . ?
C51 C54 1.528(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.487(8) . ?
C55 C57 1.521(9) . ?
C55 C58 1.485(8) . ?
C55A C56A 1.531(10) . ?
C55A C57A 1.507(10) . ?
C55A C58A 1.528(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C61 1.503(8) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C60A 1.522(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C60 1.517(9) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C59A 1.541(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.510(7) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A C61A 1.517(9) . ?
C59 H59 1.0000 . ?
C59 C62 1.495(10) . ?
C59 C63 1.471(9) . ?
C59A H59A 1.0000 . ?
C59A C62A 1.510(9) . ?
C59A C64A 1.514(10) . ?
C60 H60 1.0000 . ?
C60 C63 1.482(9) . ?
C60 C64 1.476(9) . ?
C60A H60A 1.0000 . ?
C60A C63A 1.520(10) . ?
C60A C64A 1.508(9) . ?
C61 H61 1.0000 . ?
C61 C62 1.503(10) . ?
C61 C64 1.520(9) . ?
C61A H61A 1.0000 . ?
C61A C62A 1.522(9) . ?
C61A C63A 1.514(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
K1 O1 2.767(2) 2_666 ?
K1 O1 2.768(2) . ?
K1 O2 2.770(2) . ?
K1 O2 2.770(2) 2_666 ?
K1 O3 2.839(2) . ?
K1 O3 2.839(2) 2_666 ?
K1 O4 2.723(4) 2_666 ?
K1 O4 2.723(4) . ?
O1 C65 1.414(4) . ?
O1 C66 1.410(4) . ?
O2 C67 1.420(4) . ?
O2 C68 1.426(4) . ?
O3 C69 1.414(4) . ?
O3 C70 1.428(4) . ?
O4 C71 1.379(7) . ?
O4 C74 1.288(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C70 1.490(5) 2_666 ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.500(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.488(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.427(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.385(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.489(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
K2 O5 2.785(3) 2_677 ?
K2 O5 2.785(3) . ?
K2 O6 2.801(3) . ?
K2 O6 2.801(3) 2_677 ?
K2 O7 2.806(3) 2_677 ?
K2 O7 2.806(3) . ?
K2 O8 2.666(4) 2_677 ?
K2 O8 2.666(4) . ?
O5 C76 1.430(6) . ?
O5 C77 1.415(6) . ?
O6 C78 1.434(5) . ?
O6 C79 1.399(5) . ?
O7 C75 1.411(5) 2_677 ?
O7 C80 1.429(5) . ?
O8 C81 1.385(6) . ?
O8 C84 1.403(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.493(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.460(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.470(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.415(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.396(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.445(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?

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
N1 U1 N2 118.74(8) . . ?
N1 U1 C1 60.85(7) . . ?
N1 U1 C2 85.20(7) . . ?
N1 U1 C3 109.89(7) . . ?
N1 U1 C4 110.19(7) . . ?
N1 U1 C5 86.64(7) . . ?
N1 U1 C6 62.21(7) . . ?
N2 U1 C1 86.63(7) . . ?
N2 U1 C2 62.20(7) . . ?
N2 U1 C3 61.02(7) . . ?
N2 U1 C4 85.54(7) . . ?
N2 U1 C5 110.14(7) . . ?
N2 U1 C6 110.21(7) . . ?
N3 U1 N1 120.14(7) . . ?
N3 U1 N2 119.39(8) . . ?
N3 U1 C1 110.03(7) . . ?
N3 U1 C2 110.01(7) . . ?
N3 U1 C3 86.57(7) . . ?
N3 U1 C4 62.17(7) . . ?
N3 U1 C5 61.27(7) . . ?
N3 U1 C6 85.55(7) . . ?
N4 U1 N1 95.33(8) . . ?
N4 U1 N2 94.61(8) . . ?
N4 U1 N3 93.18(8) . . ?
N4 U1 C1 152.62(9) . . ?
N4 U1 C2 152.90(8) . . ?
N4 U1 C3 150.94(8) . . ?
N4 U1 C4 150.82(9) . . ?
N4 U1 C5 150.61(8) . . ?
N4 U1 C6 152.20(8) . . ?
C1 U1 C2 27.26(7) . . ?
C1 U1 C4 56.55(7) . . ?
C1 U1 C5 48.77(7) . . ?
C1 U1 C6 27.64(7) . . ?
C2 U1 C6 48.05(7) . . ?
C3 U1 C1 49.05(7) . . ?
C3 U1 C2 27.60(7) . . ?
C3 U1 C4 27.26(7) . . ?
C3 U1 C5 49.12(7) . . ?
C3 U1 C6 56.80(7) . . ?
C4 U1 C2 47.89(7) . . ?
C4 U1 C5 27.78(7) . . ?
C4 U1 C6 48.06(7) . . ?
C5 U1 C2 56.47(7) . . ?
C5 U1 C6 27.05(7) . . ?
C8 N1 U1 120.68(17) . . ?
C8 N1 C13 120.9(2) . . ?
C13 N1 U1 117.59(16) . . ?
C24 N2 U1 120.68(17) . . ?
C24 N2 C29 121.4(2) . . ?
C29 N2 U1 117.24(16) . . ?
C40 N3 U1 120.92(17) . . ?
C40 N3 C45 120.2(2) . . ?
C45 N3 U1 118.84(15) . . ?
N5 N4 U1 167.6(3) . . ?
N5A N4 U1 170.5(4) . . ?
N6 N5 N4 117.1(5) . . ?
N6A N5A N4 117.4(9) . . ?
N5 N6 C55 108.4(5) . . ?
N5A N6A C55A 108.7(9) . . ?
C2 C1 U1 76.84(14) . . ?
C2 C1 C6 118.9(2) . . ?
C2 C1 C7 119.1(2) . . ?
C6 C1 U1 77.48(14) . . ?
C6 C1 C7 120.3(2) . . ?
C7 C1 U1 102.82(15) . . ?
U1 C2 H2 120.4 . . ?
C1 C2 U1 75.90(14) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(2) . . ?
C3 C2 U1 75.51(14) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 U1 76.89(14) . . ?
C2 C3 C23 119.8(2) . . ?
C4 C3 U1 76.81(14) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C23 120.3(2) . . ?
C23 C3 U1 103.23(15) . . ?
U1 C4 H4 119.6 . . ?
C3 C4 U1 75.93(14) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(2) . . ?
C5 C4 U1 76.19(14) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 U1 76.02(14) . . ?
C4 C5 C39 118.6(2) . . ?
C6 C5 U1 77.51(14) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 C39 120.7(2) . . ?
C39 C5 U1 103.18(15) . . ?
U1 C6 H6 121.1 . . ?
C1 C6 U1 74.88(13) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 U1 75.44(14) . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 116.2(2) . . ?
C12 C7 C1 121.7(2) . . ?
C12 C7 C8 121.6(3) . . ?
N1 C8 C7 118.4(2) . . ?
N1 C8 C9 126.7(3) . . ?
C9 C8 C7 114.7(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.7(3) . . ?
C12 C11 H11 121.1 . . ?
C7 C12 C11 121.9(3) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N1 C13 C14 106.3(2) . . ?
N1 C13 C15 114.5(2) . . ?
N1 C13 C16 113.0(2) . . ?
C14 C13 C15 108.1(2) . . ?
C14 C13 C16 105.3(2) . . ?
C15 C13 C16 109.1(2) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C19 C14 C13 112.8(3) . . ?
C19 C14 H14A 109.0 . . ?
C19 C14 H14B 109.0 . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C18 C15 C13 111.7(2) . . ?
C18 C15 H15A 109.3 . . ?
C18 C15 H15B 109.3 . . ?
C13 C16 H16A 109.6 . . ?
C13 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C13 110.5(3) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17 109.1 . . ?
C20 C17 C16 110.2(3) . . ?
C20 C17 H17 109.1 . . ?
C20 C17 C21 110.0(3) . . ?
C21 C17 C16 109.4(3) . . ?
C21 C17 H17 109.1 . . ?
C15 C18 H18 110.0 . . ?
C15 C18 C21 109.1(3) . . ?
C21 C18 H18 110.0 . . ?
C22 C18 C15 109.4(3) . . ?
C22 C18 H18 110.0 . . ?
C22 C18 C21 108.3(3) . . ?
C14 C19 H19 109.9 . . ?
C14 C19 C20 108.9(3) . . ?
C14 C19 C22 109.4(3) . . ?
C20 C19 H19 109.9 . . ?
C22 C19 H19 109.9 . . ?
C22 C19 C20 108.9(3) . . ?
C17 C20 C19 108.8(3) . . ?
C17 C20 H20A 109.9 . . ?
C17 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C17 C21 C18 109.9(3) . . ?
C17 C21 H21A 109.7 . . ?
C17 C21 H21B 109.7 . . ?
C18 C21 H21A 109.7 . . ?
C18 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C18 C22 C19 110.4(3) . . ?
C18 C22 H22A 109.6 . . ?
C18 C22 H22B 109.6 . . ?
C19 C22 H22A 109.6 . . ?
C19 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C3 116.3(2) . . ?
C28 C23 C3 121.9(2) . . ?
C28 C23 C24 121.6(2) . . ?
N2 C24 C23 118.3(2) . . ?
N2 C24 C25 126.5(3) . . ?
C25 C24 C23 115.1(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(3) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.1(3) . . ?
C28 C27 H27 120.9 . . ?
C23 C28 C27 121.3(3) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
N2 C29 C30 113.6(2) . . ?
N2 C29 C31 113.9(2) . . ?
N2 C29 C32 106.3(2) . . ?
C30 C29 C31 108.8(2) . . ?
C32 C29 C30 106.3(3) . . ?
C32 C29 C31 107.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C34 C30 C29 110.8(3) . . ?
C34 C30 H30A 109.5 . . ?
C34 C30 H30B 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C35 C31 C29 110.6(3) . . ?
C35 C31 H31A 109.5 . . ?
C35 C31 H31B 109.5 . . ?
C29 C32 H32A 108.8 . . ?
C29 C32 H32B 108.8 . . ?
C29 C32 C33 113.7(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33 110.2 . . ?
C32 C33 C37 108.0(3) . . ?
C36 C33 C32 108.9(3) . . ?
C36 C33 H33 110.2 . . ?
C36 C33 C37 109.4(3) . . ?
C37 C33 H33 110.2 . . ?
C30 C34 H34 109.4 . . ?
C37 C34 C30 108.7(3) . . ?
C37 C34 H34 109.4 . . ?
C38 C34 C30 110.0(3) . . ?
C38 C34 H34 109.4 . . ?
C38 C34 C37 110.0(3) . . ?
C31 C35 H35 109.4 . . ?
C36 C35 C31 110.4(3) . . ?
C36 C35 H35 109.4 . . ?
C36 C35 C38 109.3(3) . . ?
C38 C35 C31 108.8(3) . . ?
C38 C35 H35 109.4 . . ?
C33 C36 H36A 109.7 . . ?
C33 C36 H36B 109.7 . . ?
C35 C36 C33 109.9(3) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C33 C37 H37A 109.8 . . ?
C33 C37 H37B 109.8 . . ?
C34 C37 C33 109.3(3) . . ?
C34 C37 H37A 109.8 . . ?
C34 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C34 C38 C35 110.0(3) . . ?
C34 C38 H38A 109.7 . . ?
C34 C38 H38B 109.7 . . ?
C35 C38 H38A 109.7 . . ?
C35 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C5 116.2(2) . . ?
C44 C39 C5 122.8(2) . . ?
C44 C39 C40 120.9(3) . . ?
N3 C40 C39 118.5(2) . . ?
N3 C40 C41 126.1(3) . . ?
C41 C40 C39 115.3(2) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 C40 122.5(3) . . ?
C42 C41 H41 118.7 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.1(3) . . ?
C44 C43 H43 120.9 . . ?
C39 C44 H44 119.1 . . ?
C43 C44 C39 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
N3 C45 C46 105.7(2) . . ?
N3 C45 C47 115.5(2) . . ?
N3 C45 C48 112.5(2) . . ?
C46 C45 C48 106.2(2) . . ?
C47 C45 C46 107.2(2) . . ?
C47 C45 C48 109.1(2) . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C50 C46 C45 112.6(2) . . ?
C50 C46 H46A 109.1 . . ?
C50 C46 H46B 109.1 . . ?
C45 C47 H47A 109.4 . . ?
C45 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C51 C47 C45 111.3(3) . . ?
C51 C47 H47A 109.4 . . ?
C51 C47 H47B 109.4 . . ?
C45 C48 H48A 109.4 . . ?
C45 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C45 111.1(2) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49 109.3 . . ?
C52 C49 C48 108.9(3) . . ?
C52 C49 H49 109.3 . . ?
C53 C49 C48 110.3(3) . . ?
C53 C49 H49 109.3 . . ?
C53 C49 C52 109.6(3) . . ?
C46 C50 H50 109.6 . . ?
C53 C50 C46 108.6(2) . . ?
C53 C50 H50 109.6 . . ?
C54 C50 C46 109.0(3) . . ?
C54 C50 H50 109.6 . . ?
C54 C50 C53 110.4(3) . . ?
C47 C51 H51 109.7 . . ?
C47 C51 C52 109.2(3) . . ?
C47 C51 C54 110.4(3) . . ?
C52 C51 H51 109.7 . . ?
C54 C51 H51 109.7 . . ?
C54 C51 C52 108.0(3) . . ?
C49 C52 C51 109.8(3) . . ?
C49 C52 H52A 109.7 . . ?
C49 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C49 C53 C50 109.1(3) . . ?
C49 C53 H53A 109.9 . . ?
C49 C53 H53B 109.9 . . ?
C50 C53 H53A 109.9 . . ?
C50 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C50 C54 C51 109.4(3) . . ?
C50 C54 H54A 109.8 . . ?
C50 C54 H54B 109.8 . . ?
C51 C54 H54A 109.8 . . ?
C51 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
N6 C55 C57 101.4(5) . . ?
C56 C55 N6 110.7(6) . . ?
C56 C55 C57 108.7(8) . . ?
C58 C55 N6 118.0(6) . . ?
C58 C55 C56 109.1(7) . . ?
C58 C55 C57 108.4(7) . . ?
N6A C55A C56A 119.6(8) . . ?
C57A C55A N6A 96.4(8) . . ?
C57A C55A C56A 109.7(10) . . ?
C57A C55A C58A 110.3(9) . . ?
C58A C55A N6A 112.0(9) . . ?
C58A C55A C56A 108.2(9) . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
C55 C56 C61 109.9(6) . . ?
H56A C56 H56B 108.2 . . ?
C61 C56 H56A 109.7 . . ?
C61 C56 H56B 109.7 . . ?
C55A C56A H56C 109.3 . . ?
C55A C56A H56D 109.3 . . ?
H56C C56A H56D 108.0 . . ?
C60A C56A C55A 111.5(8) . . ?
C60A C56A H56C 109.3 . . ?
C60A C56A H56D 109.3 . . ?
C55 C57 H57A 109.6 . . ?
C55 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C60 C57 C55 110.2(7) . . ?
C60 C57 H57A 109.6 . . ?
C60 C57 H57B 109.6 . . ?
C55A C57A H57C 110.0 . . ?
C55A C57A H57D 110.0 . . ?
C55A C57A C59A 108.3(8) . . ?
H57C C57A H57D 108.4 . . ?
C59A C57A H57C 110.0 . . ?
C59A C57A H57D 110.0 . . ?
C55 C58 H58A 109.2 . . ?
C55 C58 H58B 109.2 . . ?
C55 C58 C59 112.3(6) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C55A C58A H58C 109.8 . . ?
C55A C58A H58D 109.8 . . ?
H58C C58A H58D 108.2 . . ?
C61A C58A C55A 109.5(8) . . ?
C61A C58A H58C 109.8 . . ?
C61A C58A H58D 109.8 . . ?
C58 C59 H59 111.1 . . ?
C62 C59 C58 108.9(8) . . ?
C62 C59 H59 111.1 . . ?
C63 C59 C58 109.0(8) . . ?
C63 C59 H59 111.1 . . ?
C63 C59 C62 105.7(9) . . ?
C57A C59A H59A 109.5 . . ?
C62A C59A C57A 106.0(8) . . ?
C62A C59A H59A 109.5 . . ?
C62A C59A C64A 112.7(10) . . ?
C64A C59A C57A 109.6(9) . . ?
C64A C59A H59A 109.5 . . ?
C57 C60 H60 110.0 . . ?
C63 C60 C57 111.2(8) . . ?
C63 C60 H60 110.0 . . ?
C64 C60 C57 106.8(7) . . ?
C64 C60 H60 110.0 . . ?
C64 C60 C63 108.7(9) . . ?
C56A C60A H60A 111.1 . . ?
C63A C60A C56A 110.2(9) . . ?
C63A C60A H60A 111.1 . . ?
C64A C60A C56A 106.0(9) . . ?
C64A C60A H60A 111.1 . . ?
C64A C60A C63A 107.3(10) . . ?
C56 C61 H61 109.8 . . ?
C56 C61 C64 110.4(8) . . ?
C62 C61 C56 108.8(8) . . ?
C62 C61 H61 109.8 . . ?
C62 C61 C64 108.1(8) . . ?
C64 C61 H61 109.8 . . ?
C58A C61A H61A 109.7 . . ?
C58A C61A C62A 107.4(7) . . ?
C62A C61A H61A 109.7 . . ?
C63A C61A C58A 110.0(9) . . ?
C63A C61A H61A 109.7 . . ?
C63A C61A C62A 110.4(10) . . ?
C59 C62 C61 111.3(7) . . ?
C59 C62 H62A 109.4 . . ?
C59 C62 H62B 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C59A C62A C61A 109.4(7) . . ?
C59A C62A H62C 109.8 . . ?
C59A C62A H62D 109.8 . . ?
C61A C62A H62C 109.8 . . ?
C61A C62A H62D 109.8 . . ?
H62C C62A H62D 108.2 . . ?
C59 C63 C60 113.0(7) . . ?
C59 C63 H63A 109.0 . . ?
C59 C63 H63B 109.0 . . ?
C60 C63 H63A 109.0 . . ?
C60 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C60A C63A H63C 109.3 . . ?
C60A C63A H63D 109.3 . . ?
C61A C63A C60A 111.5(9) . . ?
C61A C63A H63C 109.3 . . ?
C61A C63A H63D 109.3 . . ?
H63C C63A H63D 108.0 . . ?
C60 C64 C61 109.7(7) . . ?
C60 C64 H64A 109.7 . . ?
C60 C64 H64B 109.7 . . ?
C61 C64 H64A 109.7 . . ?
C61 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C59A C64A H64C 109.2 . . ?
C59A C64A H64D 109.2 . . ?
C60A C64A C59A 111.9(8) . . ?
C60A C64A H64C 109.2 . . ?
C60A C64A H64D 109.2 . . ?
H64C C64A H64D 107.9 . . ?
O1 K1 O1 180.00(4) 2_666 . ?
O1 K1 O2 61.89(7) . . ?
O1 K1 O2 118.11(7) . 2_666 ?
O1 K1 O2 61.89(7) 2_666 2_666 ?
O1 K1 O2 118.11(7) 2_666 . ?
O1 K1 O3 59.71(7) . 2_666 ?
O1 K1 O3 59.71(7) 2_666 . ?
O1 K1 O3 120.29(7) 2_666 2_666 ?
O1 K1 O3 120.29(7) . . ?
O2 K1 O2 180.00(9) 2_666 . ?
O2 K1 O3 59.84(7) 2_666 2_666 ?
O2 K1 O3 59.84(7) . . ?
O2 K1 O3 120.16(7) . 2_666 ?
O2 K1 O3 120.16(7) 2_666 . ?
O3 K1 O3 180.0 . 2_666 ?
O4 K1 O1 101.37(10) 2_666 2_666 ?
O4 K1 O1 78.63(10) 2_666 . ?
O4 K1 O1 78.63(10) . 2_666 ?
O4 K1 O1 101.37(10) . . ?
O4 K1 O2 83.86(12) 2_666 . ?
O4 K1 O2 83.86(12) . 2_666 ?
O4 K1 O2 96.14(12) . . ?
O4 K1 O2 96.14(12) 2_666 2_666 ?
O4 K1 O3 96.53(10) . . ?
O4 K1 O3 96.53(10) 2_666 2_666 ?
O4 K1 O3 83.47(10) . 2_666 ?
O4 K1 O3 83.47(10) 2_666 . ?
O4 K1 O4 180.0 2_666 . ?
C65 O1 K1 116.8(2) . . ?
C66 O1 K1 113.27(19) . . ?
C66 O1 C65 111.8(3) . . ?
C67 O2 K1 111.59(18) . . ?
C67 O2 C68 112.2(3) . . ?
C68 O2 K1 116.0(2) . . ?
C69 O3 K1 113.83(19) . . ?
C69 O3 C70 112.4(3) . . ?
C70 O3 K1 114.0(2) . . ?
C71 O4 K1 125.2(4) . . ?
C74 O4 K1 127.1(4) . . ?
C74 O4 C71 107.1(5) . . ?
O1 C65 H65A 110.1 . . ?
O1 C65 H65B 110.1 . . ?
O1 C65 C70 108.2(3) . 2_666 ?
H65A C65 H65B 108.4 . . ?
C70 C65 H65A 110.1 2_666 . ?
C70 C65 H65B 110.1 2_666 . ?
O1 C66 H66A 110.0 . . ?
O1 C66 H66B 110.0 . . ?
O1 C66 C67 108.5(3) . . ?
H66A C66 H66B 108.4 . . ?
C67 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
O2 C67 C66 108.8(3) . . ?
O2 C67 H67A 109.9 . . ?
O2 C67 H67B 109.9 . . ?
C66 C67 H67A 109.9 . . ?
C66 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
O2 C68 H68A 109.9 . . ?
O2 C68 H68B 109.9 . . ?
O2 C68 C69 108.8(3) . . ?
H68A C68 H68B 108.3 . . ?
C69 C68 H68A 109.9 . . ?
C69 C68 H68B 109.9 . . ?
O3 C69 C68 108.0(3) . . ?
O3 C69 H69A 110.1 . . ?
O3 C69 H69B 110.1 . . ?
C68 C69 H69A 110.1 . . ?
C68 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
O3 C70 C65 108.7(3) . 2_666 ?
O3 C70 H70A 110.0 . . ?
O3 C70 H70B 110.0 . . ?
C65 C70 H70A 110.0 2_666 . ?
C65 C70 H70B 110.0 2_666 . ?
H70A C70 H70B 108.3 . . ?
O4 C71 H71A 110.0 . . ?
O4 C71 H71B 110.0 . . ?
O4 C71 C72 108.4(6) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.0 . . ?
C72 C71 H71B 110.0 . . ?
C71 C72 H72A 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
C73 C72 C71 107.4(7) . . ?
C73 C72 H72A 110.2 . . ?
C73 C72 H72B 110.2 . . ?
C72 C73 H73A 111.3 . . ?
C72 C73 H73B 111.3 . . ?
C72 C73 C74 102.5(7) . . ?
H73A C73 H73B 109.2 . . ?
C74 C73 H73A 111.3 . . ?
C74 C73 H73B 111.3 . . ?
O4 C74 C73 111.9(6) . . ?
O4 C74 H74A 109.2 . . ?
O4 C74 H74B 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
O5 K2 O5 180.00(4) . 2_677 ?
O5 K2 O6 118.86(9) 2_677 . ?
O5 K2 O6 118.86(9) . 2_677 ?
O5 K2 O6 61.14(9) . . ?
O5 K2 O6 61.14(9) 2_677 2_677 ?
O5 K2 O7 119.12(9) . . ?
O5 K2 O7 119.12(9) 2_677 2_677 ?
O5 K2 O7 60.88(9) 2_677 . ?
O5 K2 O7 60.88(9) . 2_677 ?
O6 K2 O6 180.0 . 2_677 ?
O6 K2 O7 59.59(9) 2_677 2_677 ?
O6 K2 O7 120.41(9) . 2_677 ?
O6 K2 O7 120.41(9) 2_677 . ?
O6 K2 O7 59.59(9) . . ?
O7 K2 O7 180.0 . 2_677 ?
O8 K2 O5 92.18(13) 2_677 2_677 ?
O8 K2 O5 87.82(13) 2_677 . ?
O8 K2 O5 87.82(13) . 2_677 ?
O8 K2 O5 92.18(13) . . ?
O8 K2 O6 101.01(12) 2_677 . ?
O8 K2 O6 78.99(12) 2_677 2_677 ?
O8 K2 O6 78.99(12) . . ?
O8 K2 O6 101.01(12) . 2_677 ?
O8 K2 O7 90.57(12) 2_677 . ?
O8 K2 O7 90.57(12) . 2_677 ?
O8 K2 O7 89.43(12) . . ?
O8 K2 O7 89.43(12) 2_677 2_677 ?
O8 K2 O8 180.0 2_677 . ?
C76 O5 K2 113.5(3) . . ?
C77 O5 K2 113.7(3) . . ?
C77 O5 C76 112.6(3) . . ?
C78 O6 K2 112.8(3) . . ?
C79 O6 K2 115.9(3) . . ?
C79 O6 C78 113.5(4) . . ?
C75 O7 K2 113.6(3) 2_677 . ?
C75 O7 C80 111.6(3) 2_677 . ?
C80 O7 K2 115.0(2) . . ?
C81 O8 K2 132.1(4) . . ?
C81 O8 C84 105.3(5) . . ?
C84 O8 K2 122.7(3) . . ?
O7 C75 H75A 110.0 2_677 . ?
O7 C75 H75B 110.0 2_677 . ?
O7 C75 C76 108.4(3) 2_677 . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
O5 C76 C75 109.0(4) . . ?
O5 C76 H76A 109.9 . . ?
O5 C76 H76B 109.9 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
O5 C77 H77A 109.7 . . ?
O5 C77 H77B 109.7 . . ?
O5 C77 C78 109.8(4) . . ?
H77A C77 H77B 108.2 . . ?
C78 C77 H77A 109.7 . . ?
C78 C77 H77B 109.7 . . ?
O6 C78 C77 110.4(4) . . ?
O6 C78 H78A 109.6 . . ?
O6 C78 H78B 109.6 . . ?
C77 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
O6 C79 H79A 109.7 . . ?
O6 C79 H79B 109.7 . . ?
O6 C79 C80 109.7(4) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.7 . . ?
C80 C79 H79B 109.7 . . ?
O7 C80 C79 109.0(4) . . ?
O7 C80 H80A 109.9 . . ?
O7 C80 H80B 109.9 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
O8 C81 H81A 109.4 . . ?
O8 C81 H81B 109.4 . . ?
O8 C81 C82 111.1(6) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
C81 C82 H82A 111.0 . . ?
C81 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
C83 C82 C81 104.0(6) . . ?
C83 C82 H82A 111.0 . . ?
C83 C82 H82B 111.0 . . ?
C82 C83 H83A 109.8 . . ?
C82 C83 H83B 109.8 . . ?
C82 C83 C84 109.3(6) . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 H83A 109.8 . . ?
C84 C83 H83B 109.8 . . ?
O8 C84 C83 105.9(5) . . ?
O8 C84 H84A 110.6 . . ?
O8 C84 H84B 110.6 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?

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 N1 C8 C7 41.3(3) . . . . ?
U1 N1 C8 C9 -133.2(2) . . . . ?
U1 N1 C13 C14 -35.1(2) . . . . ?
U1 N1 C13 C15 84.2(2) . . . . ?
U1 N1 C13 C16 -150.10(19) . . . . ?
U1 N2 C24 C23 40.4(3) . . . . ?
U1 N2 C24 C25 -134.8(2) . . . . ?
U1 N2 C29 C30 -150.4(2) . . . . ?
U1 N2 C29 C31 84.3(3) . . . . ?
U1 N2 C29 C32 -33.9(3) . . . . ?
U1 N3 C40 C39 41.3(3) . . . . ?
U1 N3 C40 C41 -134.9(3) . . . . ?
U1 N3 C45 C46 -28.0(3) . . . . ?
U1 N3 C45 C47 90.3(2) . . . . ?
U1 N3 C45 C48 -143.49(19) . . . . ?
U1 N4 N5 N6 170.8(14) . . . . ?
U1 C1 C2 C3 62.7(2) . . . . ?
U1 C1 C6 C5 -62.5(2) . . . . ?
U1 C1 C7 C8 -29.1(2) . . . . ?
U1 C1 C7 C12 144.0(2) . . . . ?
U1 C2 C3 C4 67.0(2) . . . . ?
U1 C2 C3 C23 -97.9(2) . . . . ?
U1 C3 C4 C5 63.7(2) . . . . ?
U1 C3 C23 C24 -29.0(3) . . . . ?
U1 C3 C23 C28 145.5(2) . . . . ?
U1 C4 C5 C6 67.0(2) . . . . ?
U1 C4 C5 C39 -97.6(2) . . . . ?
U1 C5 C6 C1 62.2(2) . . . . ?
U1 C5 C39 C40 -27.3(3) . . . . ?
U1 C5 C39 C44 149.1(2) . . . . ?
N1 C8 C9 C10 173.3(3) . . . . ?
N1 C13 C14 C19 179.7(2) . . . . ?
N1 C13 C15 C18 -175.1(2) . . . . ?
N1 C13 C16 C17 174.6(3) . . . . ?
N2 C24 C25 C26 174.3(3) . . . . ?
N2 C29 C30 C34 175.3(3) . . . . ?
N2 C29 C31 C35 -174.0(2) . . . . ?
N2 C29 C32 C33 179.8(2) . . . . ?
N3 C40 C41 C42 177.0(3) . . . . ?
N3 C45 C46 C50 -178.6(2) . . . . ?
N3 C45 C47 C51 -174.8(2) . . . . ?
N3 C45 C48 C49 172.9(2) . . . . ?
N4 N5 N6 C55 -178.2(6) . . . . ?
N4 N5A N6A C55A 179.5(10) . . . . ?
N5 N6 C55 C56 83.0(9) . . . . ?
N5 N6 C55 C57 -161.7(7) . . . . ?
N5 N6 C55 C58 -43.6(10) . . . . ?
N5A N6A C55A C56A 34.2(15) . . . . ?
N5A N6A C55A C57A 151.1(11) . . . . ?
N5A N6A C55A C58A -94.0(13) . . . . ?
N6 C55 C56 C61 168.2(8) . . . . ?
N6 C55 C57 C60 -178.1(7) . . . . ?
N6 C55 C58 C59 -174.0(7) . . . . ?
N6A C55A C56A C60A 171.3(9) . . . . ?
N6A C55A C57A C59A 177.0(8) . . . . ?
N6A C55A C58A C61A -165.1(9) . . . . ?
C1 C2 C3 U1 -62.9(2) . . . . ?
C1 C2 C3 C4 4.1(4) . . . . ?
C1 C2 C3 C23 -160.8(2) . . . . ?
C1 C7 C8 N1 0.5(3) . . . . ?
C1 C7 C8 C9 175.7(2) . . . . ?
C1 C7 C12 C11 -174.6(3) . . . . ?
C2 C1 C6 U1 67.1(2) . . . . ?
C2 C1 C6 C5 4.7(4) . . . . ?
C2 C1 C7 C8 -111.0(3) . . . . ?
C2 C1 C7 C12 62.1(3) . . . . ?
C2 C3 C4 U1 -67.1(2) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C2 C3 C23 C24 53.3(3) . . . . ?
C2 C3 C23 C28 -132.2(3) . . . . ?
C3 C4 C5 U1 -63.6(2) . . . . ?
C3 C4 C5 C6 3.4(4) . . . . ?
C3 C4 C5 C39 -161.1(2) . . . . ?
C3 C23 C24 N2 0.6(4) . . . . ?
C3 C23 C24 C25 176.4(2) . . . . ?
C3 C23 C28 C27 -175.4(3) . . . . ?
C4 C3 C23 C24 -111.3(3) . . . . ?
C4 C3 C23 C28 63.2(3) . . . . ?
C4 C5 C6 U1 -66.2(2) . . . . ?
C4 C5 C6 C1 -4.0(4) . . . . ?
C4 C5 C39 C40 53.8(3) . . . . ?
C4 C5 C39 C44 -129.8(3) . . . . ?
C5 C39 C40 N3 -0.8(4) . . . . ?
C5 C39 C40 C41 175.8(3) . . . . ?
C5 C39 C44 C43 -175.8(3) . . . . ?
C6 C1 C2 U1 -67.5(2) . . . . ?
C6 C1 C2 C3 -4.7(4) . . . . ?
C6 C1 C7 C8 53.8(3) . . . . ?
C6 C1 C7 C12 -133.1(3) . . . . ?
C6 C5 C39 C40 -110.5(3) . . . . ?
C6 C5 C39 C44 66.0(3) . . . . ?
C7 C1 C2 U1 97.5(2) . . . . ?
C7 C1 C2 C3 160.3(2) . . . . ?
C7 C1 C6 U1 -97.7(2) . . . . ?
C7 C1 C6 C5 -160.1(2) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 N1 C13 C14 155.4(2) . . . . ?
C8 N1 C13 C15 -85.3(3) . . . . ?
C8 N1 C13 C16 40.4(3) . . . . ?
C8 C7 C12 C11 -1.9(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C12 C7 C8 N1 -172.6(2) . . . . ?
C12 C7 C8 C9 2.5(4) . . . . ?
C13 N1 C8 C7 -149.5(2) . . . . ?
C13 N1 C8 C9 36.0(4) . . . . ?
C13 C14 C19 C20 61.3(3) . . . . ?
C13 C14 C19 C22 -57.7(4) . . . . ?
C13 C15 C18 C21 -59.0(3) . . . . ?
C13 C15 C18 C22 59.3(3) . . . . ?
C13 C16 C17 C20 -61.9(3) . . . . ?
C13 C16 C17 C21 59.2(4) . . . . ?
C14 C13 C15 C18 -56.8(3) . . . . ?
C14 C13 C16 C17 59.0(3) . . . . ?
C14 C19 C20 C17 -58.8(4) . . . . ?
C14 C19 C22 C18 58.1(4) . . . . ?
C15 C13 C14 C19 56.4(3) . . . . ?
C15 C13 C16 C17 -56.8(3) . . . . ?
C15 C18 C21 C17 60.1(4) . . . . ?
C15 C18 C22 C19 -59.2(3) . . . . ?
C16 C13 C14 C19 -60.2(3) . . . . ?
C16 C13 C15 C18 57.3(3) . . . . ?
C16 C17 C20 C19 59.9(4) . . . . ?
C16 C17 C21 C18 -60.6(4) . . . . ?
C20 C17 C21 C18 60.6(4) . . . . ?
C20 C19 C22 C18 -60.8(3) . . . . ?
C21 C17 C20 C19 -60.8(4) . . . . ?
C21 C18 C22 C19 59.6(3) . . . . ?
C22 C18 C21 C17 -58.8(4) . . . . ?
C22 C19 C20 C17 60.5(4) . . . . ?
C23 C3 C4 U1 97.8(2) . . . . ?
C23 C3 C4 C5 161.5(2) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 N2 C29 C30 38.7(4) . . . . ?
C24 N2 C29 C31 -86.6(3) . . . . ?
C24 N2 C29 C32 155.2(2) . . . . ?
C24 C23 C28 C27 -1.2(4) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C27 C28 C23 -0.5(5) . . . . ?
C28 C23 C24 N2 -173.9(3) . . . . ?
C28 C23 C24 C25 1.9(4) . . . . ?
C29 N2 C24 C23 -149.0(2) . . . . ?
C29 N2 C24 C25 35.8(4) . . . . ?
C29 C30 C34 C37 -62.2(4) . . . . ?
C29 C30 C34 C38 58.2(4) . . . . ?
C29 C31 C35 C36 59.5(4) . . . . ?
C29 C31 C35 C38 -60.5(4) . . . . ?
C29 C32 C33 C36 -58.7(3) . . . . ?
C29 C32 C33 C37 60.0(3) . . . . ?
C30 C29 C31 C35 58.1(3) . . . . ?
C30 C29 C32 C33 -58.9(3) . . . . ?
C30 C34 C37 C33 61.4(4) . . . . ?
C30 C34 C38 C35 -60.1(4) . . . . ?
C31 C29 C30 C34 -56.7(4) . . . . ?
C31 C29 C32 C33 57.5(3) . . . . ?
C31 C35 C36 C33 -59.6(4) . . . . ?
C31 C35 C38 C34 60.9(4) . . . . ?
C32 C29 C30 C34 58.9(3) . . . . ?
C32 C29 C31 C35 -56.6(3) . . . . ?
C32 C33 C36 C35 57.8(3) . . . . ?
C32 C33 C37 C34 -59.2(4) . . . . ?
C36 C33 C37 C34 59.2(4) . . . . ?
C36 C35 C38 C34 -59.6(4) . . . . ?
C37 C33 C36 C35 -60.1(3) . . . . ?
C37 C34 C38 C35 59.6(4) . . . . ?
C38 C34 C37 C33 -59.0(3) . . . . ?
C38 C35 C36 C33 60.1(3) . . . . ?
C39 C5 C6 U1 98.1(2) . . . . ?
C39 C5 C6 C1 160.2(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 N3 C45 C46 154.8(2) . . . . ?
C40 N3 C45 C47 -86.9(3) . . . . ?
C40 N3 C45 C48 39.3(3) . . . . ?
C40 C39 C44 C43 0.4(4) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C39 -0.2(5) . . . . ?
C44 C39 C40 N3 -177.3(2) . . . . ?
C44 C39 C40 C41 -0.7(4) . . . . ?
C45 N3 C40 C39 -141.5(3) . . . . ?
C45 N3 C40 C41 42.3(4) . . . . ?
C45 C46 C50 C53 60.9(3) . . . . ?
C45 C46 C50 C54 -59.4(3) . . . . ?
C45 C47 C51 C52 -58.6(4) . . . . ?
C45 C47 C51 C54 60.0(4) . . . . ?
C45 C48 C49 C52 59.7(3) . . . . ?
C45 C48 C49 C53 -60.7(4) . . . . ?
C46 C45 C47 C51 -57.3(3) . . . . ?
C46 C45 C48 C49 57.7(3) . . . . ?
C46 C50 C53 C49 -59.2(3) . . . . ?
C46 C50 C54 C51 58.4(4) . . . . ?
C47 C45 C46 C50 57.7(3) . . . . ?
C47 C45 C48 C49 -57.5(3) . . . . ?
C47 C51 C52 C49 60.1(4) . . . . ?
C47 C51 C54 C50 -59.7(4) . . . . ?
C48 C45 C46 C50 -58.9(3) . . . . ?
C48 C45 C47 C51 57.3(3) . . . . ?
C48 C49 C52 C51 -60.2(4) . . . . ?
C48 C49 C53 C50 60.1(4) . . . . ?
C52 C49 C53 C50 -59.8(3) . . . . ?
C52 C51 C54 C50 59.6(3) . . . . ?
C53 C49 C52 C51 60.5(4) . . . . ?
C53 C50 C54 C51 -60.8(4) . . . . ?
C54 C50 C53 C49 60.2(3) . . . . ?
C54 C51 C52 C49 -60.0(3) . . . . ?
C55 C56 C61 C62 60.8(12) . . . . ?
C55 C56 C61 C64 -57.7(11) . . . . ?
C55 C57 C60 C63 -55.3(11) . . . . ?
C55 C57 C60 C64 63.1(10) . . . . ?
C55 C58 C59 C62 -56.2(12) . . . . ?
C55 C58 C59 C63 58.6(10) . . . . ?
C55A C56A C60A C63A 55.8(12) . . . . ?
C55A C56A C60A C64A -59.9(11) . . . . ?
C55A C57A C59A C62A -63.5(10) . . . . ?
C55A C57A C59A C64A 58.4(11) . . . . ?
C55A C58A C61A C62A 59.2(11) . . . . ?
C55A C58A C61A C63A -61.0(12) . . . . ?
C56 C55 C57 C60 -61.4(9) . . . . ?
C56 C55 C58 C59 58.5(11) . . . . ?
C56 C61 C62 C59 -59.3(12) . . . . ?
C56 C61 C64 C60 60.5(9) . . . . ?
C56A C55A C57A C59A -58.3(11) . . . . ?
C56A C55A C58A C61A 61.0(11) . . . . ?
C56A C60A C63A C61A -54.7(14) . . . . ?
C56A C60A C64A C59A 60.3(12) . . . . ?
C57 C55 C56 C61 57.7(11) . . . . ?
C57 C55 C58 C59 -59.7(10) . . . . ?
C57 C60 C63 C59 55.4(11) . . . . ?
C57 C60 C64 C61 -61.8(10) . . . . ?
C57A C55A C56A C60A 61.4(11) . . . . ?
C57A C55A C58A C61A -59.0(12) . . . . ?
C57A C59A C62A C61A 66.3(11) . . . . ?
C57A C59A C64A C60A -61.4(13) . . . . ?
C58 C55 C56 C61 -60.3(11) . . . . ?
C58 C55 C57 C60 57.1(9) . . . . ?
C58 C59 C62 C61 56.2(12) . . . . ?
C58 C59 C63 C60 -55.5(11) . . . . ?
C58A C55A C56A C60A -58.9(12) . . . . ?
C58A C55A C57A C59A 60.8(12) . . . . ?
C58A C61A C62A C59A -64.6(11) . . . . ?
C58A C61A C63A C60A 57.8(13) . . . . ?
C62 C59 C63 C60 61.3(10) . . . . ?
C62 C61 C64 C60 -58.3(9) . . . . ?
C62A C59A C64A C60A 56.4(14) . . . . ?
C62A C61A C63A C60A -60.6(13) . . . . ?
C63 C59 C62 C61 -60.7(11) . . . . ?
C63 C60 C64 C61 58.2(9) . . . . ?
C63A C60A C64A C59A -57.4(13) . . . . ?
C63A C61A C62A C59A 55.3(11) . . . . ?
C64 C60 C63 C59 -61.8(11) . . . . ?
C64 C61 C62 C59 60.6(11) . . . . ?
C64A C59A C62A C61A -53.6(12) . . . . ?
C64A C60A C63A C61A 60.2(14) . . . . ?
K1 O1 C65 C70 -50.0(4) . . . 2_666 ?
K1 O1 C66 C67 48.6(4) . . . . ?
K1 O2 C67 C66 52.4(4) . . . . ?
K1 O2 C68 C69 -48.9(4) . . . . ?
K1 O3 C69 C68 -50.2(4) . . . . ?
K1 O3 C70 C65 48.1(4) . . . 2_666 ?
K1 O4 C71 C72 -171.7(6) . . . . ?
K1 O4 C74 C73 176.9(6) . . . . ?
O1 C66 C67 O2 -69.2(4) . . . . ?
O2 C68 C69 O3 65.9(4) . . . . ?
O4 C71 C72 C73 -15.4(13) . . . . ?
C65 O1 C66 C67 -177.0(3) . . . . ?
C66 O1 C65 C70 177.3(3) . . . 2_666 ?
C67 O2 C68 C69 -178.8(3) . . . . ?
C68 O2 C67 C66 -175.5(3) . . . . ?
C69 O3 C70 C65 179.6(3) . . . 2_666 ?
C70 O3 C69 C68 178.3(3) . . . . ?
C71 O4 C74 C73 -11.7(12) . . . . ?
C71 C72 C73 C74 7.9(12) . . . . ?
C72 C73 C74 O4 2.2(13) . . . . ?
C74 O4 C71 C72 16.7(12) . . . . ?
K2 O5 C76 C75 49.9(4) . . . . ?
K2 O5 C77 C78 -49.6(5) . . . . ?
K2 O6 C78 C77 -47.3(5) . . . . ?
K2 O6 C79 C80 47.9(4) . . . . ?
K2 O7 C80 C79 47.8(5) . . . . ?
K2 O8 C81 C82 -157.8(5) . . . . ?
K2 O8 C84 C83 159.2(4) . . . . ?
O5 C77 C78 O6 66.0(5) . . . . ?
O6 C79 C80 O7 -63.5(5) . . . . ?
O7 C75 C76 O5 -67.6(5) 2_677 . . . ?
O8 C81 C82 C83 -13.3(8) . . . . ?
C75 O7 C80 C79 179.2(4) 2_677 . . . ?
C76 O5 C77 C78 179.6(4) . . . . ?
C77 O5 C76 C75 -179.1(4) . . . . ?
C78 O6 C79 C80 -179.1(4) . . . . ?
C79 O6 C78 C77 178.2(4) . . . . ?
C81 O8 C84 C83 -20.1(8) . . . . ?
C81 C82 C83 C84 0.1(8) . . . . ?
C82 C83 C84 O8 12.6(8) . . . . ?
C84 O8 C81 C82 21.3(8) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 0.000 0.500 969 161 ' '
2 0.341 0.699 0.940 16 -2 ' '
3 0.440 0.817 0.790 10 -1 ' '
4 0.560 0.182 0.210 10 -1 ' '
5 0.659 0.301 0.060 16 -2 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_3_sq                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Several low-order reflections might have been 'Omitted'
from the (final) least-squares refinement
;
# 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_3_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2351605'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF


_audit_creation_date             2023-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H75 N4 U, 2(C10 H20 K0.5 O4), 0.75[C4H8O]'
_chemical_formula_sum            'C84 H115 K N4 O8 U'
_chemical_formula_weight         1585.92
_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'
K K 0.2009 0.2494 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.91330(10)
_cell_length_b                   14.2338(2)
_cell_length_c                   24.3755(6)
_cell_angle_alpha                87.235(2)
_cell_angle_beta                 73.7820(10)
_cell_angle_gamma                60.7700(10)
_cell_volume                     4022.55(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    33159
_cell_measurement_theta_min      2.1960
_cell_measurement_theta_max      29.3200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44745
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_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                13255
_reflns_number_total             14175
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.903
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         14175
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.081
_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)+(0.0589P)²+13.2583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-C74 \\sim O4-C71
 with sigma of 0.02
 C82-C81 \\sim C83-C82 \\sim C84-C83
 with sigma of 0.02
 C74-C73 \\sim C73-C72 \\sim C72-C71
 with sigma of 0.02
 O8-C81 \\sim O8-C84
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C84) = Uanis(C83) = Uanis(C82) = Uanis(C81)
Uanis(C74) = Uanis(C73) = Uanis(C72) = Uanis(C71)
4.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51), C59(H59), C60(H60), C61(H61)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B),
  C83(H83A,H83B), C84(H84A,H84B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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 1.51666(2) -1.29261(2) -0.25930(2) 0.02518(8) Uani 1 1 d . . . . .
N1 N 1.3329(4) -1.2041(4) -0.1811(2) 0.0392(10) Uani 1 1 d . . . . .
N2 N 1.6926(4) -1.4183(4) -0.23209(19) 0.0356(10) Uani 1 1 d . . . . .
N3 N 1.5379(4) -1.2030(4) -0.3465(2) 0.0388(10) Uani 1 1 d . . . . .
N4 N 1.4946(4) -1.4028(3) -0.29180(17) 0.0282(9) Uani 1 1 d . . . . .
C1 C 1.4796(5) -1.1398(4) -0.1611(2) 0.0308(11) Uani 1 1 d . . . . .
C2 C 1.5977(5) -1.2085(4) -0.1773(2) 0.0320(11) Uani 1 1 d . . . . .
H2 H 1.631545 -1.255021 -0.150778 0.038 Uiso 1 1 calc R U . . .
C3 C 1.6687(5) -1.2117(4) -0.2314(2) 0.0322(11) Uani 1 1 d . . . . .
C4 C 1.6176(5) -1.1398(4) -0.2683(2) 0.0348(12) Uani 1 1 d . . . . .
H4 H 1.664964 -1.138962 -0.304734 0.042 Uiso 1 1 calc R U . . .
C5 C 1.4984(5) -1.0682(4) -0.2537(2) 0.0366(12) Uani 1 1 d . . . . .
C6 C 1.4298(5) -1.0684(4) -0.1986(2) 0.0357(12) Uani 1 1 d . . . . .
H6 H 1.349204 -1.019298 -0.187173 0.043 Uiso 1 1 calc R U . . .
C7 C 1.4046(5) -1.1613(4) -0.1113(2) 0.0343(11) Uani 1 1 d . . . . .
C8 C 1.3311(5) -1.1936(4) -0.1247(2) 0.0388(12) Uani 1 1 d . . . . .
C9 C 1.2657(5) -1.2202(5) -0.0771(3) 0.0480(15) Uani 1 1 d . . . . .
H9 H 1.215125 -1.242851 -0.083097 0.058 Uiso 1 1 calc R U . . .
C10 C 1.2740(6) -1.2138(6) -0.0221(3) 0.0550(17) Uani 1 1 d . . . . .
H10 H 1.230645 -1.234159 0.008419 0.066 Uiso 1 1 calc R U . . .
C11 C 1.3423(7) -1.1792(6) -0.0109(3) 0.0605(18) Uani 1 1 d . . . . .
H11 H 1.344464 -1.172565 0.027305 0.073 Uiso 1 1 calc R U . . .
C12 C 1.4092(6) -1.1535(6) -0.0561(3) 0.0518(16) Uani 1 1 d . . . . .
H12 H 1.458473 -1.130365 -0.048806 0.062 Uiso 1 1 calc R U . . .
C13 C 1.2230(4) -1.1656(5) -0.1941(2) 0.0362(12) Uani 1 1 d . . . . .
C14 C 1.2391(5) -1.1320(5) -0.2544(3) 0.0448(14) Uani 1 1 d . . . . .
H14A H 1.302886 -1.195511 -0.281201 0.054 Uiso 1 1 calc R U . . .
H14B H 1.262607 -1.076263 -0.256017 0.054 Uiso 1 1 calc R U . . .
C15 C 1.1787(5) -1.2439(5) -0.1915(3) 0.0500(15) Uani 1 1 d . . . . .
H15A H 1.163109 -1.263235 -0.151707 0.060 Uiso 1 1 calc R U . . .
H15B H 1.239702 -1.311004 -0.216593 0.060 Uiso 1 1 calc R U . . .
C16 C 1.1248(6) -1.0589(5) -0.1554(3) 0.0562(17) Uani 1 1 d . . . . .
H16A H 1.107982 -1.074287 -0.114811 0.067 Uiso 1 1 calc R U . . .
H16B H 1.150649 -1.004784 -0.158104 0.067 Uiso 1 1 calc R U . . .
C17 C 1.0149(6) -1.0125(6) -0.1740(4) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.953243 -0.945924 -0.147833 0.078 Uiso 1 1 calc R U . . .
C18 C 1.1320(6) -1.0869(7) -0.2756(3) 0.0636(19) Uani 1 1 d . . . . .
H18 H 1.148972 -1.069612 -0.316208 0.076 Uiso 1 1 calc R U . . .
C19 C 1.0701(6) -1.2008(6) -0.2098(3) 0.0593(18) Uani 1 1 d . . . . .
H19 H 1.044783 -1.256023 -0.207503 0.071 Uiso 1 1 calc R U . . .
C20 C 0.9755(6) -1.0962(8) -0.1694(4) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.903167 -1.066111 -0.180115 0.102 Uiso 1 1 calc R U . . .
H20B H 0.960010 -1.113884 -0.129180 0.102 Uiso 1 1 calc R U . . .
C21 C 1.0370(7) -0.9831(7) -0.2342(4) 0.084(3) Uani 1 1 d . . . . .
H21A H 1.062639 -0.928853 -0.236667 0.100 Uiso 1 1 calc R U . . .
H21B H 0.965233 -0.951103 -0.245571 0.100 Uiso 1 1 calc R U . . .
C22 C 1.0878(6) -1.1661(6) -0.2692(3) 0.0594(18) Uani 1 1 d . . . . .
H22A H 1.013759 -1.132252 -0.278467 0.071 Uiso 1 1 calc R U . . .
H22B H 1.143377 -1.230804 -0.297060 0.071 Uiso 1 1 calc R U . . .
C23 C 1.7868(5) -1.3072(5) -0.2515(2) 0.0365(12) Uani 1 1 d . . . . .
C24 C 1.7937(5) -1.4121(5) -0.2512(2) 0.0352(12) Uani 1 1 d . . . . .
C25 C 1.9057(5) -1.5009(5) -0.2733(3) 0.0429(13) Uani 1 1 d . . . . .
H25 H 1.915596 -1.571773 -0.274569 0.051 Uiso 1 1 calc R U . . .
C26 C 2.0024(5) -1.4883(6) -0.2933(3) 0.0476(15) Uani 1 1 d . . . . .
H26 H 2.076198 -1.550142 -0.308264 0.057 Uiso 1 1 calc R U . . .
C27 C 1.9920(5) -1.3854(5) -0.2915(2) 0.0413(14) Uani 1 1 d . . . . .
H27 H 2.057836 -1.376568 -0.304707 0.050 Uiso 1 1 calc R U . . .
C28 C 1.8834(5) -1.2976(5) -0.2700(2) 0.0386(12) Uani 1 1 d . . . . .
H28 H 1.875445 -1.227545 -0.267926 0.046 Uiso 1 1 calc R U . . .
C29 C 1.6915(4) -1.5005(4) -0.1936(2) 0.0332(11) Uani 1 1 d . . . . .
C30 C 1.7593(5) -1.5149(5) -0.1499(2) 0.0389(12) Uani 1 1 d . . . . .
H30A H 1.841908 -1.543994 -0.170782 0.047 Uiso 1 1 calc R U . . .
H30B H 1.730427 -1.443572 -0.129420 0.047 Uiso 1 1 calc R U . . .
C31 C 1.7353(5) -1.6136(5) -0.2226(2) 0.0400(13) Uani 1 1 d . . . . .
H31A H 1.691653 -1.606691 -0.249782 0.048 Uiso 1 1 calc R U . . .
H31B H 1.817550 -1.644707 -0.244792 0.048 Uiso 1 1 calc R U . . .
C32 C 1.5670(5) -1.4578(4) -0.1580(2) 0.0347(12) Uani 1 1 d . . . . .
H32A H 1.520031 -1.447197 -0.184053 0.042 Uiso 1 1 calc R U . . .
H32B H 1.538015 -1.386198 -0.137719 0.042 Uiso 1 1 calc R U . . .
C33 C 1.5504(5) -1.5340(5) -0.1130(3) 0.0408(13) Uani 1 1 d . . . . .
H33 H 1.466924 -1.503056 -0.091530 0.049 Uiso 1 1 calc R U . . .
C34 C 1.7463(5) -1.5921(4) -0.1060(2) 0.0385(12) Uani 1 1 d . . . . .
H34 H 1.791883 -1.600130 -0.079090 0.046 Uiso 1 1 calc R U . . .
C35 C 1.7223(6) -1.6905(5) -0.1786(3) 0.0456(14) Uani 1 1 d . . . . .
H35 H 1.751678 -1.762883 -0.198956 0.055 Uiso 1 1 calc R U . . .
C36 C 1.5974(5) -1.6455(5) -0.1437(3) 0.0435(13) Uani 1 1 d . . . . .
H36A H 1.591011 -1.695366 -0.115024 0.052 Uiso 1 1 calc R U . . .
H36B H 1.551162 -1.639637 -0.169349 0.052 Uiso 1 1 calc R U . . .
C37 C 1.6190(5) -1.5447(5) -0.0715(3) 0.0467(14) Uani 1 1 d . . . . .
H37A H 1.610285 -1.592844 -0.042197 0.056 Uiso 1 1 calc R U . . .
H37B H 1.589925 -1.472800 -0.051561 0.056 Uiso 1 1 calc R U . . .
C38 C 1.7926(5) -1.7023(5) -0.1371(3) 0.0458(14) Uani 1 1 d . . . . .
H38A H 1.786364 -1.752971 -0.108856 0.055 Uiso 1 1 calc R U . . .
H38B H 1.874855 -1.732048 -0.158857 0.055 Uiso 1 1 calc R U . . .
C39 C 1.4448(6) -1.0179(5) -0.2996(3) 0.0448(14) Uani 1 1 d . . . . .
C40 C 1.4683(5) -1.0919(5) -0.3468(3) 0.0426(13) Uani 1 1 d . . . . .
C41 C 1.4116(6) -1.0426(5) -0.3890(3) 0.0532(16) Uani 1 1 d . . . . .
H41 H 1.422145 -1.086487 -0.420687 0.064 Uiso 1 1 calc R U . . .
C42 C 1.3411(7) -0.9313(6) -0.3847(4) 0.069(2) Uani 1 1 d . . . . .
H42 H 1.302488 -0.901582 -0.413014 0.083 Uiso 1 1 calc R U . . .
C43 C 1.3250(7) -0.8639(5) -0.3423(4) 0.066(2) Uani 1 1 d . . . . .
H43 H 1.279066 -0.787774 -0.341570 0.079 Uiso 1 1 calc R U . . .
C44 C 1.3778(6) -0.9090(5) -0.2989(3) 0.0555(17) Uani 1 1 d . . . . .
H44 H 1.366510 -0.862225 -0.268303 0.067 Uiso 1 1 calc R U . . .
C45 C 1.6247(6) -1.2660(5) -0.4008(2) 0.0401(13) Uani 1 1 d . . . . .
C46 C 1.7238(5) -1.3609(5) -0.3842(2) 0.0408(13) Uani 1 1 d . . . . .
H46A H 1.694268 -1.405146 -0.360624 0.049 Uiso 1 1 calc R U . . .
H46B H 1.752599 -1.332410 -0.360192 0.049 Uiso 1 1 calc R U . . .
C47 C 1.5847(6) -1.3152(6) -0.4387(3) 0.0500(15) Uani 1 1 d . . . . .
H47A H 1.521711 -1.256368 -0.451517 0.060 Uiso 1 1 calc R U . . .
H47B H 1.554497 -1.359594 -0.415817 0.060 Uiso 1 1 calc R U . . .
C48 C 1.6779(6) -1.2023(5) -0.4385(3) 0.0499(15) Uani 1 1 d . . . . .
H48A H 1.616898 -1.139791 -0.450745 0.060 Uiso 1 1 calc R U . . .
H48B H 1.707814 -1.173792 -0.415170 0.060 Uiso 1 1 calc R U . . .
C49 C 1.7749(6) -1.2717(6) -0.4913(3) 0.0580(18) Uani 1 1 d . . . . .
H49 H 1.805011 -1.226977 -0.514857 0.070 Uiso 1 1 calc R U . . .
C50 C 1.8243(6) -1.4337(5) -0.4361(3) 0.0467(14) Uani 1 1 d . . . . .
H50 H 1.886448 -1.494314 -0.422656 0.056 Uiso 1 1 calc R U . . .
C51 C 1.6862(7) -1.3870(6) -0.4919(3) 0.0581(18) Uani 1 1 d . . . . .
H51 H 1.657941 -1.417259 -0.515943 0.070 Uiso 1 1 calc R U . . .
C52 C 1.7305(8) -1.3181(7) -0.5271(3) 0.069(2) Uani 1 1 d . . . . .
H52A H 1.667803 -1.258288 -0.539688 0.083 Uiso 1 1 calc R U . . .
H52B H 1.793582 -1.362651 -0.561763 0.083 Uiso 1 1 calc R U . . .
C53 C 1.8718(6) -1.3657(6) -0.4722(3) 0.0597(18) Uani 1 1 d . . . . .
H53A H 1.902061 -1.337110 -0.449236 0.072 Uiso 1 1 calc R U . . .
H53B H 1.935640 -1.411492 -0.506369 0.072 Uiso 1 1 calc R U . . .
C54 C 1.7819(6) -1.4790(6) -0.4730(3) 0.0543(16) Uani 1 1 d . . . . .
H54A H 1.846226 -1.524332 -0.507138 0.065 Uiso 1 1 calc R U . . .
H54B H 1.753307 -1.525027 -0.450874 0.065 Uiso 1 1 calc R U . . .
C55 C 1.4776(4) -1.4841(4) -0.3139(2) 0.0323(11) Uani 1 1 d . . . . .
C56 C 1.4373(5) -1.5416(5) -0.2641(2) 0.0397(13) Uani 1 1 d . . . . .
H56A H 1.496059 -1.575862 -0.243284 0.048 Uiso 1 1 calc R U . . .
H56B H 1.364508 -1.487229 -0.236540 0.048 Uiso 1 1 calc R U . . .
C57 C 1.5910(5) -1.5744(4) -0.3538(2) 0.0376(12) Uani 1 1 d . . . . .
H57A H 1.648641 -1.608127 -0.332372 0.045 Uiso 1 1 calc R U . . .
H57B H 1.621315 -1.542463 -0.386367 0.045 Uiso 1 1 calc R U . . .
C58 C 1.3874(5) -1.4367(5) -0.3461(3) 0.0462(14) Uani 1 1 d . . . . .
H58A H 1.412673 -1.402250 -0.378991 0.055 Uiso 1 1 calc R U . . .
H58B H 1.313853 -1.379850 -0.320190 0.055 Uiso 1 1 calc R U . . .
C59 C 1.3670(6) -1.5243(5) -0.3687(3) 0.0545(17) Uani 1 1 d . . . . .
H59 H 1.307094 -1.490758 -0.389369 0.065 Uiso 1 1 calc R U . . .
C60 C 1.4185(5) -1.6288(5) -0.2869(3) 0.0498(15) Uani 1 1 d . . . . .
H60 H 1.391712 -1.663396 -0.254009 0.060 Uiso 1 1 calc R U . . .
C61 C 1.5737(5) -1.6623(5) -0.3773(3) 0.0429(13) Uani 1 1 d . . . . .
H61 H 1.648448 -1.718850 -0.403571 0.052 Uiso 1 1 calc R U . . .
C62 C 1.4842(7) -1.6103(6) -0.4101(3) 0.0626(19) Uani 1 1 d . . . . .
H62A H 1.474454 -1.666590 -0.426200 0.075 Uiso 1 1 calc R U . . .
H62B H 1.510662 -1.575364 -0.442300 0.075 Uiso 1 1 calc R U . . .
C63 C 1.3294(6) -1.5771(6) -0.3180(3) 0.0587(18) Uani 1 1 d . . . . .
H63A H 1.256036 -1.521806 -0.291277 0.070 Uiso 1 1 calc R U . . .
H63B H 1.315849 -1.632612 -0.331827 0.070 Uiso 1 1 calc R U . . .
C64 C 1.5309(6) -1.7140(5) -0.3276(3) 0.0517(16) Uani 1 1 d . . . . .
H64A H 1.519094 -1.769877 -0.342469 0.062 Uiso 1 1 calc R U . . .
H64B H 1.589212 -1.749613 -0.306674 0.062 Uiso 1 1 calc R U . . .
K1 K 2.000000 -1.500000 0.000000 0.0396(4) Uani 1 2 d S . P . .
O1 O 2.1697(4) -1.6025(4) 0.05546(18) 0.0472(10) Uani 1 1 d . . . . .
O2 O 1.9401(4) -1.5568(4) 0.11021(17) 0.0499(11) Uani 1 1 d . . . . .
O3 O 1.7661(3) -1.4155(4) 0.06287(17) 0.0455(10) Uani 1 1 d . . . . .
O4 O 2.0450(7) -1.6979(6) -0.0355(4) 0.123(3) Uani 1 1 d D . . . .
C65 C 2.1387(6) -1.6550(7) 0.1023(3) 0.0596(19) Uani 1 1 d . . . . .
H65A H 2.195326 -1.679944 0.124369 0.072 Uiso 1 1 calc R U . . .
H65B H 2.138851 -1.718934 0.087975 0.072 Uiso 1 1 calc R U . . .
C66 C 2.0229(6) -1.5784(7) 0.1397(3) 0.064(2) Uani 1 1 d . . . . .
H66A H 2.005426 -1.609923 0.175743 0.076 Uiso 1 1 calc R U . . .
H66B H 2.019821 -1.510231 0.149736 0.076 Uiso 1 1 calc R U . . .
C67 C 1.8258(6) -1.4877(7) 0.1444(3) 0.0594(18) Uani 1 1 d . . . . .
H67A H 1.816625 -1.417018 0.155334 0.071 Uiso 1 1 calc R U . . .
H67B H 1.808299 -1.520278 0.179946 0.071 Uiso 1 1 calc R U . . .
C68 C 1.7450(5) -1.4716(6) 0.1108(3) 0.0535(16) Uani 1 1 d . . . . .
H68A H 1.757946 -1.542521 0.097259 0.064 Uiso 1 1 calc R U . . .
H68B H 1.664222 -1.428903 0.135134 0.064 Uiso 1 1 calc R U . . .
C69 C 1.6918(5) -1.3948(6) 0.0285(3) 0.0488(15) Uani 1 1 d . . . . .
H69A H 1.610367 -1.353048 0.052250 0.059 Uiso 1 1 calc R U . . .
H69B H 1.704993 -1.463982 0.012258 0.059 Uiso 1 1 calc R U . . .
C70 C 1.7164(5) -1.3320(6) -0.0187(3) 0.0534(16) Uani 1 1 d . . . . .
H70A H 1.660304 -1.310152 -0.040825 0.064 Uiso 1 1 calc R U . . .
H70B H 1.709053 -1.265612 -0.002333 0.064 Uiso 1 1 calc R U . . .
C71 C 1.9891(14) -1.7479(11) -0.0023(7) 0.161(3) Uani 1 1 d D . . . .
H71A H 1.911152 -1.717616 -0.006780 0.193 Uiso 1 1 calc R U . . .
H71B H 1.980748 -1.734440 0.038707 0.193 Uiso 1 1 calc R U . . .
C72 C 2.0513(12) -1.8581(11) -0.0189(7) 0.161(3) Uani 1 1 d D . . . .
H72A H 2.017158 -1.878890 -0.043335 0.193 Uiso 1 1 calc R U . . .
H72B H 2.054958 -1.899815 0.014876 0.193 Uiso 1 1 calc R U . . .
C73 C 2.1622(14) -1.8750(12) -0.0504(7) 0.161(3) Uani 1 1 d D . . . .
H73A H 2.203468 -1.939805 -0.078722 0.193 Uiso 1 1 calc R U . . .
H73B H 2.208837 -1.884855 -0.024282 0.193 Uiso 1 1 calc R U . . .
C74 C 2.1417(14) -1.7799(11) -0.0788(7) 0.161(3) Uani 1 1 d D . . . .
H74A H 2.121712 -1.782389 -0.114427 0.193 Uiso 1 1 calc R U . . .
H74B H 2.209033 -1.768553 -0.088030 0.193 Uiso 1 1 calc R U . . .
K2 K 1.000000 -1.000000 -0.500000 0.0386(4) Uani 1 2 d S . P . .
O5 O 0.8511(3) -1.0684(3) -0.43085(17) 0.0429(9) Uani 1 1 d . . . . .
O6 O 1.0818(4) -1.1568(3) -0.42588(19) 0.0476(10) Uani 1 1 d . . . . .
O7 O 1.2349(3) -1.1183(3) -0.51106(18) 0.0430(9) Uani 1 1 d . . . . .
O8 O 1.0552(9) -1.1420(6) -0.5860(3) 0.125(3) Uani 1 1 d D . . . .
C75 C 0.8902(6) -1.1217(6) -0.3843(3) 0.0552(17) Uani 1 1 d . . . . .
H75A H 0.843570 -1.155243 -0.365068 0.066 Uiso 1 1 calc R U . . .
H75B H 0.881273 -1.068557 -0.355813 0.066 Uiso 1 1 calc R U . . .
C76 C 1.0146(6) -1.2072(6) -0.4064(3) 0.0555(17) Uani 1 1 d . . . . .
H76A H 1.039146 -1.251939 -0.375324 0.067 Uiso 1 1 calc R U . . .
H76B H 1.025164 -1.255092 -0.438264 0.067 Uiso 1 1 calc R U . . .
C77 C 1.2015(6) -1.2336(6) -0.4447(3) 0.0569(18) Uani 1 1 d . . . . .
H77A H 1.218182 -1.283282 -0.477398 0.068 Uiso 1 1 calc R U . . .
H77B H 1.225277 -1.277071 -0.413133 0.068 Uiso 1 1 calc R U . . .
C78 C 1.2662(6) -1.1728(6) -0.4628(3) 0.0566(17) Uani 1 1 d . . . . .
H78A H 1.245716 -1.119725 -0.430868 0.068 Uiso 1 1 calc R U . . .
H78B H 1.350213 -1.223567 -0.473437 0.068 Uiso 1 1 calc R U . . .
C79 C 1.3011(5) -1.0681(5) -0.5370(3) 0.0480(15) Uani 1 1 d . . . . .
H79A H 1.384236 -1.122409 -0.548786 0.058 Uiso 1 1 calc R U . . .
H79B H 1.287806 -1.011213 -0.509398 0.058 Uiso 1 1 calc R U . . .
C80 C 1.2647(5) -1.0197(5) -0.5881(3) 0.0468(14) Uani 1 1 d . . . . .
H80A H 1.316561 -0.993269 -0.610258 0.056 Uiso 1 1 calc R U . . .
H80B H 1.269142 -1.074898 -0.613376 0.056 Uiso 1 1 calc R U . . .
C81 C 1.0692(12) -1.2440(9) -0.5721(5) 0.1089(18) Uani 1 1 d D . . . .
H81A H 1.012199 -1.236998 -0.535170 0.131 Uiso 1 1 calc R U . . .
H81B H 1.147577 -1.292310 -0.568712 0.131 Uiso 1 1 calc R U . . .
C82 C 1.0510(12) -1.2873(9) -0.6193(5) 0.1089(18) Uani 1 1 d D . . . .
H82A H 1.125273 -1.343681 -0.644884 0.131 Uiso 1 1 calc R U . . .
H82B H 1.000564 -1.318975 -0.604260 0.131 Uiso 1 1 calc R U . . .
C83 C 0.9959(11) -1.1940(8) -0.6501(5) 0.1089(18) Uani 1 1 d D . . . .
H83A H 0.911165 -1.153412 -0.633042 0.131 Uiso 1 1 calc R U . . .
H83B H 1.014987 -1.215374 -0.691445 0.131 Uiso 1 1 calc R U . . .
C84 C 1.0519(11) -1.1310(9) -0.6401(5) 0.1089(18) Uani 1 1 d D . . . .
H84A H 1.130537 -1.160762 -0.666929 0.131 Uiso 1 1 calc R U . . .
H84B H 1.005872 -1.053749 -0.645404 0.131 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 N1 2.474(5) . ?
U1 N2 2.479(4) . ?
U1 N3 2.446(5) . ?
U1 N4 1.977(4) . ?
N1 C8 1.382(7) . ?
N1 C13 1.475(7) . ?
N2 C24 1.398(7) . ?
N2 C29 1.467(7) . ?
N3 C40 1.395(7) . ?
N3 C45 1.476(8) . ?
N4 C55 1.443(6) . ?
C1 C2 1.385(7) . ?
C1 C6 1.388(7) . ?
C1 C7 1.491(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(7) . ?
C3 C4 1.386(8) . ?
C3 C23 1.490(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(8) . ?
C5 C6 1.415(8) . ?
C5 C39 1.479(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(8) . ?
C7 C12 1.378(8) . ?
C8 C9 1.421(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.356(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.514(8) . ?
C13 C15 1.507(8) . ?
C13 C16 1.567(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.536(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.517(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(10) . ?
C17 H17 1.0000 . ?
C17 C20 1.525(13) . ?
C17 C21 1.495(12) . ?
C18 H18 1.0000 . ?
C18 C21 1.561(12) . ?
C18 C22 1.511(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.557(12) . ?
C19 C22 1.500(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.448(8) . ?
C23 C28 1.366(7) . ?
C24 C25 1.411(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.556(7) . ?
C29 C31 1.539(8) . ?
C29 C32 1.519(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.534(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.533(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.556(7) . ?
C33 H33 1.0000 . ?
C33 C36 1.528(8) . ?
C33 C37 1.529(8) . ?
C34 H34 1.0000 . ?
C34 C37 1.535(8) . ?
C34 C38 1.518(8) . ?
C35 H35 1.0000 . ?
C35 C36 1.514(9) . ?
C35 C38 1.545(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.452(9) . ?
C39 C44 1.362(9) . ?
C40 C41 1.420(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.339(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.408(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.527(8) . ?
C45 C47 1.544(8) . ?
C45 C48 1.551(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.534(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.555(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.519(10) . ?
C49 H49 1.0000 . ?
C49 C52 1.527(11) . ?
C49 C53 1.534(10) . ?
C50 H50 1.0000 . ?
C50 C53 1.538(9) . ?
C50 C54 1.517(9) . ?
C51 H51 1.0000 . ?
C51 C52 1.513(10) . ?
C51 C54 1.512(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.559(8) . ?
C55 C57 1.540(7) . ?
C55 C58 1.523(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C60 1.544(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C61 1.547(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.562(8) . ?
C59 H59 1.0000 . ?
C59 C62 1.557(10) . ?
C59 C63 1.514(10) . ?
C60 H60 1.0000 . ?
C60 C63 1.494(10) . ?
C60 C64 1.515(9) . ?
C61 H61 1.0000 . ?
C61 C62 1.529(9) . ?
C61 C64 1.517(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
K1 O1 2.785(4) 2_925 ?
K1 O1 2.785(4) . ?
K1 O2 2.786(4) 2_925 ?
K1 O2 2.786(4) . ?
K1 O3 2.820(4) 2_925 ?
K1 O3 2.820(4) . ?
K1 O4 2.699(7) 2_925 ?
K1 O4 2.699(7) . ?
O1 C65 1.415(8) . ?
O1 C70 1.425(8) 2_925 ?
O2 C66 1.426(7) . ?
O2 C67 1.415(8) . ?
O3 C68 1.426(8) . ?
O3 C69 1.421(7) . ?
O4 C71 1.378(13) . ?
O4 C74 1.442(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.476(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.495(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.491(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.383(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.422(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.426(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
K2 O5 2.819(4) . ?
K2 O5 2.819(4) 2_734 ?
K2 O6 2.796(4) . ?
K2 O6 2.796(4) 2_734 ?
K2 O7 2.787(4) . ?
K2 O7 2.787(4) 2_734 ?
K2 O8 2.657(7) 2_734 ?
K2 O8 2.657(7) . ?
O5 C75 1.421(8) . ?
O5 C80 1.431(7) 2_734 ?
O6 C76 1.411(7) . ?
O6 C77 1.422(8) . ?
O7 C78 1.430(7) . ?
O7 C79 1.426(7) . ?
O8 C81 1.406(11) . ?
O8 C84 1.332(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.500(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.502(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.486(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.467(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.464(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.511(12) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?

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
N1 U1 N2 117.17(15) . . ?
N3 U1 N1 119.15(16) . . ?
N3 U1 N2 118.30(15) . . ?
N4 U1 N1 98.48(16) . . ?
N4 U1 N2 97.71(16) . . ?
N4 U1 N3 97.10(16) . . ?
C8 N1 U1 121.3(4) . . ?
C8 N1 C13 118.9(5) . . ?
C13 N1 U1 119.8(3) . . ?
C24 N2 U1 122.0(3) . . ?
C24 N2 C29 118.0(4) . . ?
C29 N2 U1 119.9(3) . . ?
C40 N3 U1 121.5(4) . . ?
C40 N3 C45 117.9(5) . . ?
C45 N3 U1 120.5(3) . . ?
C55 N4 U1 178.3(4) . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 C7 119.7(5) . . ?
C6 C1 C7 119.1(5) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.2(5) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C23 118.3(5) . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C23 122.3(5) . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C39 119.4(5) . . ?
C6 C5 C39 120.5(5) . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C1 115.9(5) . . ?
C12 C7 C1 121.8(5) . . ?
C12 C7 C8 122.3(5) . . ?
N1 C8 C7 120.0(5) . . ?
N1 C8 C9 124.9(6) . . ?
C9 C8 C7 114.9(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.5(6) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N1 C13 C14 107.0(4) . . ?
N1 C13 C15 117.4(5) . . ?
N1 C13 C16 111.4(5) . . ?
C14 C13 C16 104.3(5) . . ?
C15 C13 C14 107.6(5) . . ?
C15 C13 C16 108.1(5) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 C18 114.8(5) . . ?
H14A C14 H14B 107.5 . . ?
C18 C14 H14A 108.6 . . ?
C18 C14 H14B 108.6 . . ?
C13 C15 H15A 108.7 . . ?
C13 C15 H15B 108.7 . . ?
C13 C15 C19 114.1(5) . . ?
H15A C15 H15B 107.6 . . ?
C19 C15 H15A 108.7 . . ?
C19 C15 H15B 108.7 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C13 110.9(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17 109.0 . . ?
C20 C17 C16 109.0(6) . . ?
C20 C17 H17 109.0 . . ?
C21 C17 C16 110.2(7) . . ?
C21 C17 H17 109.0 . . ?
C21 C17 C20 110.6(8) . . ?
C14 C18 H18 111.1 . . ?
C14 C18 C21 106.4(6) . . ?
C21 C18 H18 111.1 . . ?
C22 C18 C14 110.1(6) . . ?
C22 C18 H18 111.1 . . ?
C22 C18 C21 106.9(7) . . ?
C15 C19 H19 110.8 . . ?
C15 C19 C20 107.7(6) . . ?
C20 C19 H19 110.8 . . ?
C22 C19 C15 110.9(6) . . ?
C22 C19 H19 110.8 . . ?
C22 C19 C20 105.7(7) . . ?
C17 C20 C19 110.0(6) . . ?
C17 C20 H20A 109.7 . . ?
C17 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C17 C21 C18 109.3(6) . . ?
C17 C21 H21A 109.8 . . ?
C17 C21 H21B 109.8 . . ?
C18 C21 H21A 109.8 . . ?
C18 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C18 C22 H22A 109.0 . . ?
C18 C22 H22B 109.0 . . ?
C19 C22 C18 112.8(6) . . ?
C19 C22 H22A 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C3 116.0(4) . . ?
C28 C23 C3 122.6(5) . . ?
C28 C23 C24 121.4(5) . . ?
N2 C24 C23 119.5(5) . . ?
N2 C24 C25 125.4(5) . . ?
C25 C24 C23 115.0(5) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(6) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 117.9(5) . . ?
C28 C27 H27 121.0 . . ?
C23 C28 C27 122.6(5) . . ?
C23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N2 C29 C30 112.2(4) . . ?
N2 C29 C31 116.5(5) . . ?
N2 C29 C32 106.5(4) . . ?
C31 C29 C30 107.7(4) . . ?
C32 C29 C30 105.8(4) . . ?
C32 C29 C31 107.5(4) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C34 C30 C29 111.3(4) . . ?
C34 C30 H30A 109.4 . . ?
C34 C30 H30B 109.4 . . ?
C29 C31 H31A 109.2 . . ?
C29 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C35 C31 C29 112.0(5) . . ?
C35 C31 H31A 109.2 . . ?
C35 C31 H31B 109.2 . . ?
C29 C32 H32A 108.9 . . ?
C29 C32 H32B 108.9 . . ?
C29 C32 C33 113.5(4) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33 110.1 . . ?
C36 C33 C32 109.3(5) . . ?
C36 C33 H33 110.1 . . ?
C36 C33 C37 109.1(5) . . ?
C37 C33 C32 107.9(5) . . ?
C37 C33 H33 110.1 . . ?
C30 C34 H34 108.9 . . ?
C30 C34 C37 109.5(5) . . ?
C37 C34 H34 108.9 . . ?
C38 C34 C30 109.6(5) . . ?
C38 C34 H34 108.9 . . ?
C38 C34 C37 110.9(5) . . ?
C31 C35 H35 109.7 . . ?
C31 C35 C38 108.8(5) . . ?
C36 C35 C31 110.8(5) . . ?
C36 C35 H35 109.7 . . ?
C36 C35 C38 108.2(5) . . ?
C38 C35 H35 109.7 . . ?
C33 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
C35 C36 C33 110.5(5) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C33 C37 C34 108.5(5) . . ?
C33 C37 H37A 110.0 . . ?
C33 C37 H37B 110.0 . . ?
C34 C37 H37A 110.0 . . ?
C34 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C34 C38 C35 109.2(5) . . ?
C34 C38 H38A 109.8 . . ?
C34 C38 H38B 109.8 . . ?
C35 C38 H38A 109.8 . . ?
C35 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C5 116.0(5) . . ?
C44 C39 C5 123.0(6) . . ?
C44 C39 C40 121.0(6) . . ?
N3 C40 C39 119.6(5) . . ?
N3 C40 C41 125.2(6) . . ?
C41 C40 C39 115.2(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(7) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(7) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.2(6) . . ?
C44 C43 H43 120.9 . . ?
C39 C44 C43 121.6(7) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
N3 C45 C46 106.4(4) . . ?
N3 C45 C47 115.7(5) . . ?
N3 C45 C48 113.3(5) . . ?
C46 C45 C47 106.5(5) . . ?
C46 C45 C48 105.9(5) . . ?
C47 C45 C48 108.4(5) . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C45 C46 C50 113.4(5) . . ?
H46A C46 H46B 107.7 . . ?
C50 C46 H46A 108.9 . . ?
C50 C46 H46B 108.9 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 C51 110.8(5) . . ?
H47A C47 H47B 108.1 . . ?
C51 C47 H47A 109.5 . . ?
C51 C47 H47B 109.5 . . ?
C45 C48 H48A 109.1 . . ?
C45 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C45 112.5(5) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49 109.8 . . ?
C48 C49 C52 109.7(6) . . ?
C48 C49 C53 109.1(5) . . ?
C52 C49 H49 109.8 . . ?
C52 C49 C53 108.7(6) . . ?
C53 C49 H49 109.8 . . ?
C46 C50 H50 109.9 . . ?
C46 C50 C53 109.1(5) . . ?
C53 C50 H50 109.9 . . ?
C54 C50 C46 109.6(5) . . ?
C54 C50 H50 109.9 . . ?
C54 C50 C53 108.5(5) . . ?
C47 C51 H51 109.2 . . ?
C52 C51 C47 109.1(6) . . ?
C52 C51 H51 109.2 . . ?
C54 C51 C47 110.1(5) . . ?
C54 C51 H51 109.2 . . ?
C54 C51 C52 109.8(7) . . ?
C49 C52 H52A 109.6 . . ?
C49 C52 H52B 109.6 . . ?
C51 C52 C49 110.1(5) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.2 . . ?
C49 C53 C50 109.3(5) . . ?
C49 C53 H53A 109.8 . . ?
C49 C53 H53B 109.8 . . ?
C50 C53 H53A 109.8 . . ?
C50 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C50 C54 H54A 109.8 . . ?
C50 C54 H54B 109.8 . . ?
C51 C54 C50 109.6(6) . . ?
C51 C54 H54A 109.8 . . ?
C51 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
N4 C55 C56 110.7(4) . . ?
N4 C55 C57 111.4(4) . . ?
N4 C55 C58 112.4(4) . . ?
C57 C55 C56 105.5(4) . . ?
C58 C55 C56 107.6(5) . . ?
C58 C55 C57 109.0(5) . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C60 C56 C55 111.4(5) . . ?
C60 C56 H56A 109.4 . . ?
C60 C56 H56B 109.4 . . ?
C55 C57 H57A 109.3 . . ?
C55 C57 H57B 109.3 . . ?
C55 C57 C61 111.7(4) . . ?
H57A C57 H57B 107.9 . . ?
C61 C57 H57A 109.3 . . ?
C61 C57 H57B 109.3 . . ?
C55 C58 H58A 109.1 . . ?
C55 C58 H58B 109.1 . . ?
C55 C58 C59 112.3(5) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C58 C59 H59 110.4 . . ?
C62 C59 C58 107.2(6) . . ?
C62 C59 H59 110.4 . . ?
C63 C59 C58 108.7(5) . . ?
C63 C59 H59 110.4 . . ?
C63 C59 C62 109.6(6) . . ?
C56 C60 H60 109.5 . . ?
C63 C60 C56 109.4(5) . . ?
C63 C60 H60 109.5 . . ?
C63 C60 C64 109.7(6) . . ?
C64 C60 C56 109.4(5) . . ?
C64 C60 H60 109.5 . . ?
C57 C61 H61 109.7 . . ?
C62 C61 C57 109.4(5) . . ?
C62 C61 H61 109.7 . . ?
C64 C61 C57 109.5(5) . . ?
C64 C61 H61 109.7 . . ?
C64 C61 C62 109.0(6) . . ?
C59 C62 H62A 109.8 . . ?
C59 C62 H62B 109.8 . . ?
C61 C62 C59 109.6(5) . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
C59 C63 H63A 109.4 . . ?
C59 C63 H63B 109.4 . . ?
C60 C63 C59 111.2(6) . . ?
C60 C63 H63A 109.4 . . ?
C60 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C60 C64 C61 110.1(5) . . ?
C60 C64 H64A 109.6 . . ?
C60 C64 H64B 109.6 . . ?
C61 C64 H64A 109.6 . . ?
C61 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
O1 K1 O1 180.0 2_925 . ?
O1 K1 O2 118.66(12) 2_925 . ?
O1 K1 O2 61.34(12) 2_925 2_925 ?
O1 K1 O2 118.66(12) . 2_925 ?
O1 K1 O2 61.34(12) . . ?
O1 K1 O3 60.17(12) . 2_925 ?
O1 K1 O3 119.83(12) . . ?
O1 K1 O3 60.17(12) 2_925 . ?
O1 K1 O3 119.83(12) 2_925 2_925 ?
O2 K1 O2 180.0 2_925 . ?
O2 K1 O3 59.83(12) 2_925 2_925 ?
O2 K1 O3 120.17(12) 2_925 . ?
O2 K1 O3 59.83(12) . . ?
O2 K1 O3 120.17(12) . 2_925 ?
O3 K1 O3 180.0 2_925 . ?
O4 K1 O1 92.1(2) . 2_925 ?
O4 K1 O1 87.9(2) 2_925 2_925 ?
O4 K1 O1 92.1(2) 2_925 . ?
O4 K1 O1 87.9(2) . . ?
O4 K1 O2 84.9(2) 2_925 2_925 ?
O4 K1 O2 84.9(2) . . ?
O4 K1 O2 95.1(2) 2_925 . ?
O4 K1 O2 95.1(2) . 2_925 ?
O4 K1 O3 98.4(2) 2_925 2_925 ?
O4 K1 O3 81.6(2) 2_925 . ?
O4 K1 O3 98.39(19) . . ?
O4 K1 O3 81.6(2) . 2_925 ?
O4 K1 O4 180.0 2_925 . ?
C65 O1 K1 112.7(3) . . ?
C65 O1 C70 113.3(5) . 2_925 ?
C70 O1 K1 115.3(3) 2_925 . ?
C66 O2 K1 112.5(3) . . ?
C67 O2 K1 115.6(4) . . ?
C67 O2 C66 112.5(5) . . ?
C68 O3 K1 115.1(3) . . ?
C69 O3 K1 114.4(3) . . ?
C69 O3 C68 112.2(5) . . ?
C71 O4 K1 121.1(7) . . ?
C71 O4 C74 106.7(9) . . ?
C74 O4 K1 130.3(7) . . ?
O1 C65 H65A 109.9 . . ?
O1 C65 H65B 109.9 . . ?
O1 C65 C66 109.1(6) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
O2 C66 C65 109.0(6) . . ?
O2 C66 H66A 109.9 . . ?
O2 C66 H66B 109.9 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
O2 C67 H67A 109.9 . . ?
O2 C67 H67B 109.9 . . ?
O2 C67 C68 108.9(5) . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 H67A 109.9 . . ?
C68 C67 H67B 109.9 . . ?
O3 C68 C67 107.9(5) . . ?
O3 C68 H68A 110.1 . . ?
O3 C68 H68B 110.1 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
O3 C69 H69A 110.0 . . ?
O3 C69 H69B 110.0 . . ?
O3 C69 C70 108.4(5) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
O1 C70 C69 109.1(5) 2_925 . ?
O1 C70 H70A 109.9 2_925 . ?
O1 C70 H70B 109.9 2_925 . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O4 C71 H71A 109.7 . . ?
O4 C71 H71B 109.7 . . ?
O4 C71 C72 109.8(11) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C71 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
C71 C72 C73 103.0(12) . . ?
H72A C72 H72B 109.1 . . ?
C73 C72 H72A 111.2 . . ?
C73 C72 H72B 111.2 . . ?
C72 C73 H73A 110.6 . . ?
C72 C73 H73B 110.6 . . ?
C72 C73 C74 105.5(14) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
O4 C74 H74A 111.6 . . ?
O4 C74 H74B 111.6 . . ?
C73 C74 O4 100.8(11) . . ?
C73 C74 H74A 111.6 . . ?
C73 C74 H74B 111.6 . . ?
H74A C74 H74B 109.4 . . ?
O5 K2 O5 180.0 . 2_734 ?
O6 K2 O5 61.17(12) 2_734 2_734 ?
O6 K2 O5 61.17(12) . . ?
O6 K2 O5 118.83(12) . 2_734 ?
O6 K2 O5 118.83(12) 2_734 . ?
O6 K2 O6 180.0 2_734 . ?
O7 K2 O5 119.49(11) . . ?
O7 K2 O5 60.51(11) . 2_734 ?
O7 K2 O5 119.49(11) 2_734 2_734 ?
O7 K2 O5 60.51(11) 2_734 . ?
O7 K2 O6 120.36(12) 2_734 . ?
O7 K2 O6 120.36(12) . 2_734 ?
O7 K2 O6 59.64(12) 2_734 2_734 ?
O7 K2 O6 59.64(12) . . ?
O7 K2 O7 180.00(10) 2_734 . ?
O8 K2 O5 90.2(2) . 2_734 ?
O8 K2 O5 89.8(2) . . ?
O8 K2 O5 90.2(2) 2_734 . ?
O8 K2 O5 89.8(2) 2_734 2_734 ?
O8 K2 O6 94.56(19) 2_734 2_734 ?
O8 K2 O6 85.44(19) 2_734 . ?
O8 K2 O6 85.44(19) . 2_734 ?
O8 K2 O6 94.56(19) . . ?
O8 K2 O7 96.6(2) 2_734 . ?
O8 K2 O7 96.6(2) . 2_734 ?
O8 K2 O7 83.4(2) . . ?
O8 K2 O7 83.4(2) 2_734 2_734 ?
O8 K2 O8 180.0(2) . 2_734 ?
C75 O5 K2 112.2(3) . . ?
C75 O5 C80 112.0(5) . 2_734 ?
C80 O5 K2 111.0(3) 2_734 . ?
C76 O6 K2 113.6(3) . . ?
C76 O6 C77 111.7(5) . . ?
C77 O6 K2 115.8(3) . . ?
C78 O7 K2 116.4(3) . . ?
C79 O7 K2 116.2(3) . . ?
C79 O7 C78 113.3(5) . . ?
C81 O8 K2 117.3(6) . . ?
C84 O8 K2 132.1(7) . . ?
C84 O8 C81 109.2(8) . . ?
O5 C75 H75A 109.8 . . ?
O5 C75 H75B 109.8 . . ?
O5 C75 C76 109.5(5) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
O6 C76 C75 109.0(5) . . ?
O6 C76 H76A 109.9 . . ?
O6 C76 H76B 109.9 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
O6 C77 H77A 110.1 . . ?
O6 C77 H77B 110.1 . . ?
O6 C77 C78 108.0(6) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
O7 C78 C77 107.6(5) . . ?
O7 C78 H78A 110.2 . . ?
O7 C78 H78B 110.2 . . ?
C77 C78 H78A 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O7 C79 H79A 110.1 . . ?
O7 C79 H79B 110.1 . . ?
O7 C79 C80 107.9(5) . . ?
H79A C79 H79B 108.4 . . ?
C80 C79 H79A 110.1 . . ?
C80 C79 H79B 110.1 . . ?
O5 C80 C79 108.9(5) 2_734 . ?
O5 C80 H80A 109.9 2_734 . ?
O5 C80 H80B 109.9 2_734 . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
O8 C81 H81A 110.6 . . ?
O8 C81 H81B 110.6 . . ?
O8 C81 C82 105.7(8) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.6 . . ?
C82 C81 H81B 110.6 . . ?
C81 C82 H82A 110.7 . . ?
C81 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
C83 C82 C81 105.0(9) . . ?
C83 C82 H82A 110.7 . . ?
C83 C82 H82B 110.7 . . ?
C82 C83 H83A 112.0 . . ?
C82 C83 H83B 112.0 . . ?
C82 C83 C84 99.0(9) . . ?
H83A C83 H83B 109.6 . . ?
C84 C83 H83A 112.0 . . ?
C84 C83 H83B 112.0 . . ?
O8 C84 C83 105.1(9) . . ?
O8 C84 H84A 110.7 . . ?
O8 C84 H84B 110.7 . . ?
C83 C84 H84A 110.7 . . ?
C83 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?

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 N1 C8 C7 43.2(7) . . . . ?
U1 N1 C8 C9 -132.1(5) . . . . ?
U1 N1 C13 C14 -31.4(6) . . . . ?
U1 N1 C13 C15 89.6(5) . . . . ?
U1 N1 C13 C16 -144.9(4) . . . . ?
U1 N2 C24 C23 42.4(6) . . . . ?
U1 N2 C24 C25 -134.7(5) . . . . ?
U1 N2 C29 C30 -140.6(4) . . . . ?
U1 N2 C29 C31 94.6(5) . . . . ?
U1 N2 C29 C32 -25.3(5) . . . . ?
U1 N3 C40 C39 43.4(7) . . . . ?
U1 N3 C40 C41 -133.3(6) . . . . ?
U1 N3 C45 C46 -30.1(5) . . . . ?
U1 N3 C45 C47 87.9(5) . . . . ?
U1 N3 C45 C48 -146.0(4) . . . . ?
N1 C8 C9 C10 175.9(6) . . . . ?
N1 C13 C14 C18 -178.8(5) . . . . ?
N1 C13 C15 C19 -175.7(5) . . . . ?
N1 C13 C16 C17 173.4(6) . . . . ?
N2 C24 C25 C26 177.9(5) . . . . ?
N2 C29 C30 C34 173.9(4) . . . . ?
N2 C29 C31 C35 -175.9(5) . . . . ?
N2 C29 C32 C33 -178.1(4) . . . . ?
N3 C40 C41 C42 177.9(7) . . . . ?
N3 C45 C46 C50 -178.2(5) . . . . ?
N3 C45 C47 C51 -175.4(5) . . . . ?
N3 C45 C48 C49 174.5(5) . . . . ?
N4 C55 C56 C60 179.9(4) . . . . ?
N4 C55 C57 C61 179.6(5) . . . . ?
N4 C55 C58 C59 -178.6(5) . . . . ?
C1 C2 C3 C4 2.7(7) . . . . ?
C1 C2 C3 C23 -162.8(5) . . . . ?
C1 C7 C8 N1 0.4(8) . . . . ?
C1 C7 C8 C9 176.2(5) . . . . ?
C1 C7 C12 C11 -176.8(6) . . . . ?
C2 C1 C6 C5 2.2(7) . . . . ?
C2 C1 C7 C8 -111.7(6) . . . . ?
C2 C1 C7 C12 66.3(7) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C2 C3 C23 C24 54.5(7) . . . . ?
C2 C3 C23 C28 -126.3(6) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C3 C4 C5 C39 -161.8(5) . . . . ?
C3 C23 C24 N2 -0.6(7) . . . . ?
C3 C23 C24 C25 176.8(5) . . . . ?
C3 C23 C28 C27 -176.4(5) . . . . ?
C4 C3 C23 C24 -110.2(6) . . . . ?
C4 C3 C23 C28 68.9(7) . . . . ?
C4 C5 C6 C1 -1.8(7) . . . . ?
C4 C5 C39 C40 53.2(7) . . . . ?
C4 C5 C39 C44 -126.4(7) . . . . ?
C5 C39 C40 N3 0.0(8) . . . . ?
C5 C39 C40 C41 177.0(5) . . . . ?
C5 C39 C44 C43 -177.8(7) . . . . ?
C6 C1 C2 C3 -2.7(7) . . . . ?
C6 C1 C7 C8 53.0(7) . . . . ?
C6 C1 C7 C12 -129.0(6) . . . . ?
C6 C5 C39 C40 -110.1(6) . . . . ?
C6 C5 C39 C44 70.4(8) . . . . ?
C7 C1 C2 C3 162.0(5) . . . . ?
C7 C1 C6 C5 -162.5(5) . . . . ?
C7 C8 C9 C10 0.3(9) . . . . ?
C8 N1 C13 C14 151.0(5) . . . . ?
C8 N1 C13 C15 -88.0(7) . . . . ?
C8 N1 C13 C16 37.5(7) . . . . ?
C8 C7 C12 C11 1.1(10) . . . . ?
C8 C9 C10 C11 1.8(11) . . . . ?
C9 C10 C11 C12 -2.5(12) . . . . ?
C10 C11 C12 C7 1.1(11) . . . . ?
C12 C7 C8 N1 -177.5(6) . . . . ?
C12 C7 C8 C9 -1.7(8) . . . . ?
C13 N1 C8 C7 -139.2(5) . . . . ?
C13 N1 C8 C9 45.4(8) . . . . ?
C13 C14 C18 C21 61.8(8) . . . . ?
C13 C14 C18 C22 -53.6(8) . . . . ?
C13 C15 C19 C20 -59.0(8) . . . . ?
C13 C15 C19 C22 56.2(8) . . . . ?
C13 C16 C17 C20 59.4(8) . . . . ?
C13 C16 C17 C21 -62.2(8) . . . . ?
C14 C13 C15 C19 -55.0(7) . . . . ?
C14 C13 C16 C17 58.3(7) . . . . ?
C14 C18 C21 C17 -58.6(9) . . . . ?
C14 C18 C22 C19 52.0(8) . . . . ?
C15 C13 C14 C18 54.1(7) . . . . ?
C15 C13 C16 C17 -56.1(7) . . . . ?
C15 C19 C20 C17 59.5(9) . . . . ?
C15 C19 C22 C18 -53.6(8) . . . . ?
C16 C13 C14 C18 -60.7(7) . . . . ?
C16 C13 C15 C19 57.2(7) . . . . ?
C16 C17 C20 C19 -61.1(9) . . . . ?
C16 C17 C21 C18 61.2(9) . . . . ?
C20 C17 C21 C18 -59.4(8) . . . . ?
C20 C19 C22 C18 62.8(7) . . . . ?
C21 C17 C20 C19 60.2(8) . . . . ?
C21 C18 C22 C19 -63.1(7) . . . . ?
C22 C18 C21 C17 58.9(8) . . . . ?
C22 C19 C20 C17 -59.1(8) . . . . ?
C23 C3 C4 C5 162.6(5) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C24 N2 C29 C30 37.9(6) . . . . ?
C24 N2 C29 C31 -86.9(6) . . . . ?
C24 N2 C29 C32 153.2(5) . . . . ?
C24 C23 C28 C27 2.7(9) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C26 C27 C28 C23 -1.1(9) . . . . ?
C28 C23 C24 N2 -179.8(5) . . . . ?
C28 C23 C24 C25 -2.4(8) . . . . ?
C29 N2 C24 C23 -136.0(5) . . . . ?
C29 N2 C24 C25 46.9(7) . . . . ?
C29 C30 C34 C37 -61.7(6) . . . . ?
C29 C30 C34 C38 60.1(6) . . . . ?
C29 C31 C35 C36 58.9(7) . . . . ?
C29 C31 C35 C38 -59.9(6) . . . . ?
C29 C32 C33 C36 -57.3(6) . . . . ?
C29 C32 C33 C37 61.3(6) . . . . ?
C30 C29 C31 C35 57.1(6) . . . . ?
C30 C29 C32 C33 -58.6(6) . . . . ?
C30 C34 C37 C33 61.6(6) . . . . ?
C30 C34 C38 C35 -61.1(6) . . . . ?
C31 C29 C30 C34 -56.7(6) . . . . ?
C31 C29 C32 C33 56.3(6) . . . . ?
C31 C35 C36 C33 -58.0(6) . . . . ?
C31 C35 C38 C34 60.6(6) . . . . ?
C32 C29 C30 C34 58.1(6) . . . . ?
C32 C29 C31 C35 -56.5(6) . . . . ?
C32 C33 C36 C35 56.1(6) . . . . ?
C32 C33 C37 C34 -59.6(6) . . . . ?
C36 C33 C37 C34 59.0(6) . . . . ?
C36 C35 C38 C34 -59.8(6) . . . . ?
C37 C33 C36 C35 -61.7(6) . . . . ?
C37 C34 C38 C35 60.0(6) . . . . ?
C38 C34 C37 C33 -59.5(6) . . . . ?
C38 C35 C36 C33 61.2(6) . . . . ?
C39 C5 C6 C1 161.7(5) . . . . ?
C39 C40 C41 C42 1.1(10) . . . . ?
C40 N3 C45 C46 150.5(5) . . . . ?
C40 N3 C45 C47 -91.5(6) . . . . ?
C40 N3 C45 C48 34.6(7) . . . . ?
C40 C39 C44 C43 2.6(11) . . . . ?
C40 C41 C42 C43 2.2(13) . . . . ?
C41 C42 C43 C44 -3.1(13) . . . . ?
C42 C43 C44 C39 0.7(13) . . . . ?
C44 C39 C40 N3 179.6(6) . . . . ?
C44 C39 C40 C41 -3.4(9) . . . . ?
C45 N3 C40 C39 -137.3(6) . . . . ?
C45 N3 C40 C41 46.1(8) . . . . ?
C45 C46 C50 C53 59.5(7) . . . . ?
C45 C46 C50 C54 -59.1(7) . . . . ?
C45 C47 C51 C52 -60.1(7) . . . . ?
C45 C47 C51 C54 60.6(7) . . . . ?
C45 C48 C49 C52 57.6(7) . . . . ?
C45 C48 C49 C53 -61.3(7) . . . . ?
C46 C45 C47 C51 -57.5(6) . . . . ?
C46 C45 C48 C49 58.3(7) . . . . ?
C46 C50 C53 C49 -58.2(7) . . . . ?
C46 C50 C54 C51 57.8(7) . . . . ?
C47 C45 C46 C50 57.8(6) . . . . ?
C47 C45 C48 C49 -55.6(7) . . . . ?
C47 C51 C52 C49 61.0(8) . . . . ?
C47 C51 C54 C50 -59.4(7) . . . . ?
C48 C45 C46 C50 -57.4(6) . . . . ?
C48 C45 C47 C51 56.0(7) . . . . ?
C48 C49 C52 C51 -59.9(8) . . . . ?
C48 C49 C53 C50 59.6(8) . . . . ?
C52 C49 C53 C50 -59.9(7) . . . . ?
C52 C51 C54 C50 60.8(7) . . . . ?
C53 C49 C52 C51 59.2(8) . . . . ?
C53 C50 C54 C51 -61.2(7) . . . . ?
C54 C50 C53 C49 61.1(7) . . . . ?
C54 C51 C52 C49 -59.8(8) . . . . ?
C55 C56 C60 C63 -59.3(7) . . . . ?
C55 C56 C60 C64 60.8(7) . . . . ?
C55 C57 C61 C62 58.6(7) . . . . ?
C55 C57 C61 C64 -60.8(6) . . . . ?
C55 C58 C59 C62 -60.0(7) . . . . ?
C55 C58 C59 C63 58.3(7) . . . . ?
C56 C55 C57 C61 59.4(6) . . . . ?
C56 C55 C58 C59 -56.5(6) . . . . ?
C56 C60 C63 C59 60.5(7) . . . . ?
C56 C60 C64 C61 -59.1(7) . . . . ?
C57 C55 C56 C60 -59.5(6) . . . . ?
C57 C55 C58 C59 57.4(7) . . . . ?
C57 C61 C62 C59 -61.1(7) . . . . ?
C57 C61 C64 C60 58.8(7) . . . . ?
C58 C55 C56 C60 56.7(6) . . . . ?
C58 C55 C57 C61 -55.9(6) . . . . ?
C58 C59 C62 C61 60.9(7) . . . . ?
C58 C59 C63 C60 -59.3(7) . . . . ?
C62 C59 C63 C60 57.5(7) . . . . ?
C62 C61 C64 C60 -60.8(7) . . . . ?
C63 C59 C62 C61 -56.9(7) . . . . ?
C63 C60 C64 C61 60.9(7) . . . . ?
C64 C60 C63 C59 -59.4(7) . . . . ?
C64 C61 C62 C59 58.6(7) . . . . ?
K1 O1 C65 C66 -50.5(6) . . . . ?
K1 O2 C66 C65 -50.1(7) . . . . ?
K1 O2 C67 C68 50.2(7) . . . . ?
K1 O3 C68 C67 47.9(6) . . . . ?
K1 O3 C69 C70 -49.1(6) . . . . ?
K1 O4 C71 C72 -160.1(12) . . . . ?
K1 O4 C74 C73 137.7(11) . . . . ?
O1 C65 C66 O2 68.7(7) . . . . ?
O2 C67 C68 O3 -64.9(7) . . . . ?
O3 C69 C70 O1 65.2(7) . . . 2_925 ?
O4 C71 C72 C73 18(2) . . . . ?
C66 O2 C67 C68 -178.6(6) . . . . ?
C67 O2 C66 C65 177.2(6) . . . . ?
C68 O3 C69 C70 177.5(5) . . . . ?
C69 O3 C68 C67 -179.1(6) . . . . ?
C70 O1 C65 C66 176.3(5) 2_925 . . . ?
C71 O4 C74 C73 -26.2(18) . . . . ?
C71 C72 C73 C74 -35(2) . . . . ?
C72 C73 C74 O4 37.3(17) . . . . ?
C74 O4 C71 C72 6(2) . . . . ?
K2 O5 C75 C76 -49.9(6) . . . . ?
K2 O6 C76 C75 -49.6(6) . . . . ?
K2 O6 C77 C78 49.5(7) . . . . ?
K2 O7 C78 C77 48.7(7) . . . . ?
K2 O7 C79 C80 -44.2(6) . . . . ?
K2 O8 C81 C82 157.1(8) . . . . ?
K2 O8 C84 C83 -133.4(9) . . . . ?
O5 C75 C76 O6 68.1(7) . . . . ?
O6 C77 C78 O7 -64.0(7) . . . . ?
O7 C79 C80 O5 67.6(6) . . . 2_734 ?
O8 C81 C82 C83 -15.4(15) . . . . ?
C76 O6 C77 C78 -178.2(6) . . . . ?
C77 O6 C76 C75 177.0(6) . . . . ?
C78 O7 C79 C80 177.1(5) . . . . ?
C79 O7 C78 C77 -172.7(5) . . . . ?
C80 O5 C75 C76 -175.6(5) 2_734 . . . ?
C81 O8 C84 C83 32.4(14) . . . . ?
C81 C82 C83 C84 32.1(13) . . . . ?
C82 C83 C84 O8 -39.9(13) . . . . ?
C84 O8 C81 C82 -11.1(15) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 56 electrons were 
found in a volume of 614Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.75[C4H8O] per Formula Unit 
which account for 60 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 586 56 '1.5 THF'
2 0.389 0.542 0.508 7 0 ' '
3 0.450 0.602 0.536 6 0 ' '
4 0.486 0.111 0.517 7 0 ' '
5 0.514 0.889 0.483 7 0 ' '
6 0.557 0.402 0.466 7 0 ' '
7 0.618 0.462 0.494 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_3_sq                
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From U1              5.09 eA-3  
RESPONSE: The residual density is near the heavy metal (U), which is
acceptable for actinide-containing structures. Given the overall good
quality of the crystal (satisfactory R1, wR2, etc.), we believe the key 
finding (atom connection) of the structural features shown here is
unambiguous.
;
# 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_3_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2351604'
loop_
_audit_author_name
_audit_author_address
'Yi Wang and Chong Deng'
;Peking University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
#Added by publCIF


_audit_creation_date             2023-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H75 N4 U, 1.5[C4H8O], 1.25[C6H14]'
_chemical_formula_sum            'C64 H75 N4 U'
_chemical_formula_weight         1138.31
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5539(2)
_cell_length_b                   25.8395(7)
_cell_length_c                   18.9196(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.9520(10)
_cell_angle_gamma                90
_cell_volume                     6136.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    32651
_cell_measurement_theta_min      2.1230
_cell_measurement_theta_max      29.5980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_min  0.34646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2316
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17.12 -3.06 5.92 0.0949
8.73 18.05 18.83 0.0763
-7.40 24.70 16.29 0.0763
-7.21 -19.71 -19.42 0.0944
14.16 -18.93 -8.32 0.1118
13.18 17.49 11.99 0.0922
7.09 -16.49 21.08 0.0742
-1.84 -30.60 14.24 0.0828
-13.19 -17.37 -12.07 0.0997
-5.50 20.13 -20.50 0.0590
1.93 30.67 -14.13 0.0630
17.12 -3.06 5.92 0.0949
8.73 18.05 18.83 0.0763
-7.40 24.70 16.29 0.0763
-7.21 -19.71 -19.42 0.0944
14.16 -18.93 -8.32 0.1118
13.18 17.49 11.99 0.0922
7.09 -16.49 21.08 0.0742
-1.84 -30.60 14.24 0.0828
-13.19 -17.37 -12.07 0.0997
-5.50 20.13 -20.50 0.0590
1.93 30.67 -14.13 0.0630

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71299
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_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                9011
_reflns_number_total             10824
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.834
_refine_diff_density_min         -3.819
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.155
_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)+(0.0341P)²+62.4140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C49(H49),
 C50(H50), C51(H51), C59(H59), C60(H60), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38B,H38A), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C25(H25),
 C26(H26), C27(H27), C28(H28), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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 0.69640(2) 0.34786(2) 0.35206(2) 0.02729(10) Uani 1 1 d . . . . .
N1 N 0.7159(5) 0.3488(3) 0.4750(4) 0.0382(16) Uani 1 1 d . . . . .
N2 N 0.7072(5) 0.2676(3) 0.2938(4) 0.0417(17) Uani 1 1 d . . . . .
N3 N 0.7180(5) 0.4236(3) 0.2883(3) 0.0385(17) Uani 1 1 d . . . . .
N4 N 0.5423(4) 0.3516(3) 0.3516(3) 0.0310(14) Uani 1 1 d . . . . .
C1 C 0.9137(5) 0.3705(4) 0.4179(4) 0.0339(19) Uani 1 1 d . . . . .
C2 C 0.9118(5) 0.3168(4) 0.4157(5) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.913145 0.298106 0.458917 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9079(5) 0.2894(4) 0.3522(4) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.9100(6) 0.3178(3) 0.2887(4) 0.0353(19) Uani 1 1 d . . . . .
H4 H 0.910343 0.299881 0.244839 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9115(6) 0.3712(3) 0.2888(4) 0.0340(18) Uani 1 1 d . . . . .
C6 C 0.9161(5) 0.3980(3) 0.3539(4) 0.0345(19) Uani 1 1 d . . . . .
H6 H 0.920879 0.434729 0.354375 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8860(6) 0.3980(4) 0.4839(4) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.7824(6) 0.3851(4) 0.5108(5) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.7514(7) 0.4130(4) 0.5710(5) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.683620 0.406715 0.590895 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8206(8) 0.4504(4) 0.6022(5) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.796764 0.470855 0.640565 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9208(8) 0.4571(5) 0.5774(5) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.968898 0.479935 0.601065 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9525(7) 0.4307(4) 0.5178(5) 0.058(3) Uani 1 1 d . . . . .
H12 H 1.022451 0.435652 0.500567 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6672(6) 0.3083(4) 0.5188(4) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.6502(7) 0.2617(3) 0.4715(5) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.719826 0.251010 0.452555 0.052 Uiso 1 1 calc R U . . .
H14B H 0.604179 0.272072 0.430867 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5621(7) 0.3220(4) 0.5535(5) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.574007 0.350909 0.586989 0.057 Uiso 1 1 calc R U . . .
H15B H 0.510655 0.333751 0.516715 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7443(7) 0.2885(4) 0.5789(5) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.813236 0.278700 0.557987 0.059 Uiso 1 1 calc R U . . .
H16B H 0.757949 0.316903 0.612946 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6996(7) 0.2425(4) 0.6178(5) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.751094 0.231637 0.655839 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5998(8) 0.2156(4) 0.5076(6) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.586000 0.187052 0.472913 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5153(7) 0.2767(4) 0.5926(5) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.446247 0.287193 0.613992 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5938(8) 0.2588(5) 0.6513(6) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.606654 0.287279 0.685324 0.086 Uiso 1 1 calc R U . . .
H20B H 0.563135 0.229165 0.677188 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6809(8) 0.1975(4) 0.5669(6) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.651666 0.167497 0.592615 0.082 Uiso 1 1 calc R U . . .
H21B H 0.748985 0.187028 0.545497 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4976(8) 0.2309(4) 0.5444(6) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.442289 0.239625 0.508390 0.080 Uiso 1 1 calc R U . . .
H22B H 0.471474 0.201245 0.572315 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8723(6) 0.2349(4) 0.3523(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.7664(7) 0.2254(4) 0.3247(5) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.7242(8) 0.1752(4) 0.3329(6) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.654182 0.167404 0.316263 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7869(10) 0.1367(4) 0.3661(6) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.757781 0.103048 0.371672 0.080 Uiso 1 1 calc R U . . .
C27 C 0.8890(11) 0.1461(5) 0.3909(7) 0.082(4) Uani 1 1 d . . . . .
H27 H 0.930525 0.119633 0.412727 0.099 Uiso 1 1 calc R U . . .
C28 C 0.9279(8) 0.1949(4) 0.3829(6) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.998368 0.201652 0.399516 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6639(6) 0.2596(4) 0.2226(4) 0.0367(19) Uani 1 1 d . . . . .
C30 C 0.7415(8) 0.2280(5) 0.1743(5) 0.060(3) Uani 1 1 d . . . . .
H30A H 0.812007 0.245107 0.174090 0.072 Uiso 1 1 calc R U . . .
H30B H 0.751055 0.192752 0.193944 0.072 Uiso 1 1 calc R U . . .
C31 C 0.5545(7) 0.2327(4) 0.2183(6) 0.058(3) Uani 1 1 d . . . . .
H31A H 0.561127 0.197424 0.238144 0.069 Uiso 1 1 calc R U . . .
H31B H 0.503402 0.252159 0.247434 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6539(7) 0.3124(3) 0.1870(4) 0.040(2) Uani 1 1 d . . . . .
H32A H 0.608001 0.334815 0.216017 0.047 Uiso 1 1 calc R U . . .
H32B H 0.725304 0.328572 0.185537 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6077(7) 0.3101(5) 0.1123(5) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.600244 0.345599 0.091833 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6989(8) 0.2243(5) 0.1005(6) 0.072(4) Uani 1 1 d . . . . .
H34 H 0.750477 0.203968 0.071841 0.086 Uiso 1 1 calc R U . . .
C35 C 0.5120(7) 0.2293(4) 0.1446(6) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.440552 0.212143 0.144622 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5025(7) 0.2820(4) 0.1103(5) 0.053(3) Uani 1 1 d . . . . .
H36A H 0.478152 0.277861 0.060527 0.063 Uiso 1 1 calc R U . . .
H36B H 0.448581 0.302740 0.135241 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6877(9) 0.2768(6) 0.0686(6) 0.078(4) Uani 1 1 d . . . . .
H37A H 0.661460 0.273756 0.019141 0.093 Uiso 1 1 calc R U . . .
H37B H 0.758066 0.294132 0.068175 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5916(10) 0.1961(5) 0.0986(7) 0.082(4) Uani 1 1 d . . . . .
H38B H 0.599394 0.160867 0.118540 0.099 Uiso 1 1 calc R U . . .
H38A H 0.564436 0.193184 0.049357 0.099 Uiso 1 1 calc R U . . .
C39 C 0.8799(7) 0.3995(4) 0.2232(4) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.7776(7) 0.4233(4) 0.2237(5) 0.046(2) Uani 1 1 d . . . . .
C41 C 0.7416(9) 0.4450(5) 0.1585(5) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.673205 0.460643 0.156306 0.078 Uiso 1 1 calc R U . . .
C42 C 0.8019(11) 0.4441(6) 0.0983(6) 0.086(4) Uani 1 1 d . . . . .
H42 H 0.777158 0.460298 0.056007 0.103 Uiso 1 1 calc R U . . .
C43 C 0.8992(12) 0.4192(6) 0.1010(6) 0.096(5) Uani 1 1 d . . . . .
H43 H 0.940696 0.417446 0.059580 0.115 Uiso 1 1 calc R U . . .
C44 C 0.9378(9) 0.3966(5) 0.1629(6) 0.067(3) Uani 1 1 d . . . . .
H44 H 1.004438 0.379202 0.163227 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6813(6) 0.4742(3) 0.3136(4) 0.0327(18) Uani 1 1 d . . . . .
C46 C 0.6791(6) 0.4698(3) 0.3940(4) 0.037(2) Uani 1 1 d . . . . .
H46A H 0.631959 0.440646 0.406777 0.044 Uiso 1 1 calc R U . . .
H46B H 0.751738 0.461448 0.411662 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5707(7) 0.4910(4) 0.2878(5) 0.045(2) Uani 1 1 d . . . . .
H47A H 0.572050 0.496047 0.235992 0.054 Uiso 1 1 calc R U . . .
H47B H 0.519392 0.462851 0.297585 0.054 Uiso 1 1 calc R U . . .
C48 C 0.7585(7) 0.5198(4) 0.2996(5) 0.050(2) Uani 1 1 d . . . . .
H48A H 0.830648 0.510505 0.317169 0.060 Uiso 1 1 calc R U . . .
H48B H 0.762538 0.525747 0.247991 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7230(7) 0.5696(4) 0.3354(6) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.774002 0.598003 0.323868 0.064 Uiso 1 1 calc R U . . .
C50 C 0.6407(7) 0.5185(4) 0.4311(5) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.639085 0.512853 0.483353 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5319(7) 0.5403(4) 0.3221(5) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.459018 0.549308 0.303922 0.055 Uiso 1 1 calc R U . . .
C52 C 0.6103(9) 0.5840(4) 0.3064(6) 0.063(3) Uani 1 1 d . . . . .
H52A H 0.585874 0.616384 0.328947 0.076 Uiso 1 1 calc R U . . .
H52B H 0.613075 0.589829 0.254788 0.076 Uiso 1 1 calc R U . . .
C53 C 0.7203(7) 0.5627(4) 0.4131(5) 0.054(3) Uani 1 1 d . . . . .
H53A H 0.697562 0.595336 0.435750 0.065 Uiso 1 1 calc R U . . .
H53B H 0.792312 0.553844 0.431409 0.065 Uiso 1 1 calc R U . . .
C54 C 0.5318(7) 0.5343(4) 0.4036(5) 0.044(2) Uani 1 1 d . . . . .
H54A H 0.511049 0.567543 0.425490 0.053 Uiso 1 1 calc R U . . .
H54B H 0.478799 0.507830 0.416973 0.053 Uiso 1 1 calc R U . . .
C55 C 0.4245(5) 0.3538(3) 0.3499(4) 0.0299(17) Uani 1 1 d . . . . .
C56 C 0.3769(6) 0.3038(4) 0.3792(5) 0.044(2) Uani 1 1 d . . . . .
H56A H 0.403667 0.298209 0.428161 0.053 Uiso 1 1 calc R U . . .
H56B H 0.399634 0.274113 0.350106 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3830(6) 0.3604(4) 0.2744(5) 0.044(2) Uani 1 1 d . . . . .
H57A H 0.407445 0.331068 0.245217 0.053 Uiso 1 1 calc R U . . .
H57B H 0.412186 0.392689 0.254280 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3863(6) 0.3987(4) 0.3958(5) 0.041(2) Uani 1 1 d . . . . .
H58A H 0.417081 0.431580 0.378589 0.049 Uiso 1 1 calc R U . . .
H58B H 0.410929 0.393476 0.445273 0.049 Uiso 1 1 calc R U . . .
C59 C 0.2616(6) 0.4022(4) 0.3930(4) 0.042(2) Uani 1 1 d . . . . .
H59 H 0.236908 0.431812 0.422486 0.050 Uiso 1 1 calc R U . . .
C60 C 0.2522(6) 0.3069(4) 0.3789(5) 0.044(2) Uani 1 1 d . . . . .
H60 H 0.221725 0.274354 0.398864 0.052 Uiso 1 1 calc R U . . .
C61 C 0.2587(7) 0.3627(4) 0.2723(4) 0.045(2) Uani 1 1 d . . . . .
H61 H 0.232445 0.366787 0.222405 0.054 Uiso 1 1 calc R U . . .
C62 C 0.2260(7) 0.4097(4) 0.3164(5) 0.057(3) Uani 1 1 d . . . . .
H62A H 0.259181 0.441410 0.297151 0.069 Uiso 1 1 calc R U . . .
H62B H 0.147683 0.414058 0.313762 0.069 Uiso 1 1 calc R U . . .
C63 C 0.2210(7) 0.3520(4) 0.4225(5) 0.049(2) Uani 1 1 d . . . . .
H63A H 0.249375 0.347469 0.471207 0.059 Uiso 1 1 calc R U . . .
H63B H 0.142291 0.353516 0.424831 0.059 Uiso 1 1 calc R U . . .
C64 C 0.2177(7) 0.3131(4) 0.3028(5) 0.054(3) Uani 1 1 d . . . . .
H64A H 0.244612 0.283614 0.274919 0.065 Uiso 1 1 calc R U . . .
H64B H 0.138944 0.312836 0.299435 0.065 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 N1 2.334(7) . ?
U1 N2 2.353(8) . ?
U1 N3 2.317(8) . ?
U1 N4 1.936(5) . ?
U1 C1 3.037(7) . ?
U1 C2 3.049(7) . ?
U1 C3 3.055(7) . ?
U1 C4 3.056(7) . ?
U1 C5 3.033(7) . ?
U1 C6 3.048(7) . ?
N1 C8 1.420(11) . ?
N1 C13 1.474(11) . ?
N2 C24 1.439(11) . ?
N2 C29 1.459(10) . ?
N3 C40 1.443(11) . ?
N3 C45 1.470(11) . ?
N4 C55 1.480(8) . ?
C1 C2 1.387(12) . ?
C1 C6 1.406(12) . ?
C1 C7 1.483(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(12) . ?
C3 C4 1.410(12) . ?
C3 C23 1.477(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(12) . ?
C5 C6 1.415(11) . ?
C5 C39 1.489(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.445(11) . ?
C7 C12 1.342(12) . ?
C8 C9 1.407(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.513(12) . ?
C13 C15 1.524(11) . ?
C13 C16 1.566(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C18 1.518(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.507(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(13) . ?
C17 H17 1.0000 . ?
C17 C20 1.539(13) . ?
C17 C21 1.525(15) . ?
C18 H18 1.0000 . ?
C18 C21 1.573(14) . ?
C18 C22 1.523(13) . ?
C19 H19 1.0000 . ?
C19 C20 1.545(14) . ?
C19 C22 1.509(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.443(12) . ?
C23 C28 1.369(13) . ?
C24 C25 1.410(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.576(12) . ?
C29 C31 1.539(11) . ?
C29 C32 1.525(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C34 1.490(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C35 1.487(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(12) . ?
C33 H33 1.0000 . ?
C33 C36 1.507(14) . ?
C33 C37 1.567(14) . ?
C34 H34 1.0000 . ?
C34 C37 1.492(18) . ?
C34 C38 1.531(16) . ?
C35 H35 1.0000 . ?
C35 C36 1.513(14) . ?
C35 C38 1.587(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38A 0.9900 . ?
C39 C40 1.424(12) . ?
C39 C44 1.366(12) . ?
C40 C41 1.422(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.526(10) . ?
C45 C47 1.526(11) . ?
C45 C48 1.552(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C50 1.523(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C51 1.513(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.523(13) . ?
C49 H49 1.0000 . ?
C49 C52 1.555(14) . ?
C49 C53 1.482(14) . ?
C50 H50 1.0000 . ?
C50 C53 1.559(13) . ?
C50 C54 1.510(12) . ?
C51 H51 1.0000 . ?
C51 C52 1.530(13) . ?
C51 C54 1.551(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.530(12) . ?
C55 C57 1.522(11) . ?
C55 C58 1.533(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C60 1.567(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C61 1.561(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.568(11) . ?
C59 H59 1.0000 . ?
C59 C62 1.523(13) . ?
C59 C63 1.503(13) . ?
C60 H60 1.0000 . ?
C60 C63 1.485(13) . ?
C60 C64 1.507(13) . ?
C61 H61 1.0000 . ?
C61 C62 1.533(14) . ?
C61 C64 1.500(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
N1 U1 N2 118.0(2) . . ?
N1 U1 C1 60.7(2) . . ?
N1 U1 C2 62.1(2) . . ?
N1 U1 C3 85.8(2) . . ?
N1 U1 C4 108.4(2) . . ?
N1 U1 C5 108.2(2) . . ?
N1 U1 C6 84.5(2) . . ?
N2 U1 C1 107.7(2) . . ?
N2 U1 C2 84.0(2) . . ?
N2 U1 C3 60.5(2) . . ?
N2 U1 C4 62.3(2) . . ?
N2 U1 C5 86.1(2) . . ?
N2 U1 C6 108.7(2) . . ?
N3 U1 N1 119.9(2) . . ?
N3 U1 N2 119.5(2) . . ?
N3 U1 C1 86.5(2) . . ?
N3 U1 C2 108.5(2) . . ?
N3 U1 C3 108.0(2) . . ?
N3 U1 C4 84.2(2) . . ?
N3 U1 C5 60.9(2) . . ?
N3 U1 C6 62.2(2) . . ?
N4 U1 N1 95.3(2) . . ?
N4 U1 N2 96.1(3) . . ?
N4 U1 N3 94.7(3) . . ?
N4 U1 C1 152.0(2) . . ?
N4 U1 C2 153.4(3) . . ?
N4 U1 C3 153.2(3) . . ?
N4 U1 C4 153.4(2) . . ?
N4 U1 C5 152.2(2) . . ?
N4 U1 C6 152.0(3) . . ?
C1 U1 C2 26.3(2) . . ?
C1 U1 C3 47.2(2) . . ?
C1 U1 C4 54.7(2) . . ?
C1 U1 C6 26.7(2) . . ?
C2 U1 C3 26.4(2) . . ?
C2 U1 C4 46.4(2) . . ?
C3 U1 C4 26.7(2) . . ?
C5 U1 C1 47.5(2) . . ?
C5 U1 C2 54.4(2) . . ?
C5 U1 C3 47.1(2) . . ?
C5 U1 C4 26.2(2) . . ?
C5 U1 C6 26.9(2) . . ?
C6 U1 C2 46.4(2) . . ?
C6 U1 C3 54.8(2) . . ?
C6 U1 C4 46.6(2) . . ?
C8 N1 U1 122.3(5) . . ?
C8 N1 C13 116.4(7) . . ?
C13 N1 U1 121.0(5) . . ?
C24 N2 U1 120.8(5) . . ?
C24 N2 C29 116.7(7) . . ?
C29 N2 U1 122.2(6) . . ?
C40 N3 U1 120.3(6) . . ?
C40 N3 C45 116.7(7) . . ?
C45 N3 U1 122.8(5) . . ?
C55 N4 U1 178.8(6) . . ?
C2 C1 U1 77.3(4) . . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 C7 120.1(8) . . ?
C6 C1 U1 77.1(4) . . ?
C6 C1 C7 119.4(8) . . ?
C7 C1 U1 102.5(4) . . ?
U1 C2 H2 118.5 . . ?
C1 C2 U1 76.4(4) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.3(8) . . ?
C3 C2 U1 77.0(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 U1 76.5(4) . . ?
C2 C3 C4 117.9(8) . . ?
C2 C3 C23 119.3(8) . . ?
C4 C3 U1 76.7(4) . . ?
C4 C3 C23 120.6(8) . . ?
C23 C3 U1 102.1(4) . . ?
U1 C4 H4 118.9 . . ?
C3 C4 U1 76.6(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 U1 76.0(4) . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 U1 77.8(4) . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C39 119.1(8) . . ?
C6 C5 U1 77.1(4) . . ?
C6 C5 C39 119.4(8) . . ?
C39 C5 U1 101.5(5) . . ?
U1 C6 H6 118.8 . . ?
C1 C6 U1 76.2(4) . . ?
C1 C6 C5 120.0(8) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 U1 76.0(4) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C1 114.2(7) . . ?
C12 C7 C1 123.4(8) . . ?
C12 C7 C8 122.3(8) . . ?
N1 C8 C7 120.7(8) . . ?
C9 C8 N1 123.8(8) . . ?
C9 C8 C7 115.4(8) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(9) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(9) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.0(9) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C14 106.7(7) . . ?
N1 C13 C15 116.6(7) . . ?
N1 C13 C16 112.5(6) . . ?
C14 C13 C15 108.9(7) . . ?
C14 C13 C16 104.4(8) . . ?
C15 C13 C16 107.0(7) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 C18 114.5(8) . . ?
H14A C14 H14B 107.6 . . ?
C18 C14 H14A 108.6 . . ?
C18 C14 H14B 108.6 . . ?
C13 C15 H15A 109.1 . . ?
C13 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C19 C15 C13 112.3(8) . . ?
C19 C15 H15A 109.1 . . ?
C19 C15 H15B 109.1 . . ?
C13 C16 H16A 109.1 . . ?
C13 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C13 112.4(7) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17 109.4 . . ?
C16 C17 C20 108.4(8) . . ?
C16 C17 C21 110.3(8) . . ?
C20 C17 H17 109.4 . . ?
C21 C17 H17 109.4 . . ?
C21 C17 C20 110.0(9) . . ?
C14 C18 H18 110.7 . . ?
C14 C18 C21 106.5(8) . . ?
C14 C18 C22 111.2(9) . . ?
C21 C18 H18 110.7 . . ?
C22 C18 H18 110.7 . . ?
C22 C18 C21 106.9(9) . . ?
C15 C19 H19 109.7 . . ?
C15 C19 C20 109.6(8) . . ?
C15 C19 C22 111.5(8) . . ?
C20 C19 H19 109.7 . . ?
C22 C19 H19 109.7 . . ?
C22 C19 C20 106.5(9) . . ?
C17 C20 C19 109.3(8) . . ?
C17 C20 H20A 109.8 . . ?
C17 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C17 C21 C18 108.4(8) . . ?
C17 C21 H21A 110.0 . . ?
C17 C21 H21B 110.0 . . ?
C18 C21 H21A 110.0 . . ?
C18 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C18 C22 H22A 109.4 . . ?
C18 C22 H22B 109.4 . . ?
C19 C22 C18 111.3(9) . . ?
C19 C22 H22A 109.4 . . ?
C19 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C3 116.0(7) . . ?
C28 C23 C3 124.6(8) . . ?
C28 C23 C24 119.0(9) . . ?
N2 C24 C23 119.0(8) . . ?
C25 C24 N2 123.4(8) . . ?
C25 C24 C23 117.5(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(10) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(12) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.3(11) . . ?
C28 C27 H27 121.4 . . ?
C23 C28 H28 117.8 . . ?
C27 C28 C23 124.4(10) . . ?
C27 C28 H28 117.8 . . ?
N2 C29 C30 112.6(6) . . ?
N2 C29 C31 115.6(7) . . ?
N2 C29 C32 108.0(7) . . ?
C31 C29 C30 107.1(8) . . ?
C32 C29 C30 104.7(7) . . ?
C32 C29 C31 108.3(7) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C34 C30 C29 111.2(7) . . ?
C34 C30 H30A 109.4 . . ?
C34 C30 H30B 109.4 . . ?
C29 C31 H31A 109.1 . . ?
C29 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C35 C31 C29 112.5(8) . . ?
C35 C31 H31A 109.1 . . ?
C35 C31 H31B 109.1 . . ?
C29 C32 H32A 108.8 . . ?
C29 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C29 113.8(8) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33 110.8 . . ?
C32 C33 C37 105.9(8) . . ?
C36 C33 C32 111.3(8) . . ?
C36 C33 H33 110.8 . . ?
C36 C33 C37 106.9(9) . . ?
C37 C33 H33 110.8 . . ?
C30 C34 H34 108.4 . . ?
C30 C34 C37 110.5(10) . . ?
C30 C34 C38 110.7(11) . . ?
C37 C34 H34 108.4 . . ?
C37 C34 C38 110.3(9) . . ?
C38 C34 H34 108.4 . . ?
C31 C35 H35 109.5 . . ?
C31 C35 C36 111.9(8) . . ?
C31 C35 C38 109.1(8) . . ?
C36 C35 H35 109.5 . . ?
C36 C35 C38 107.2(9) . . ?
C38 C35 H35 109.5 . . ?
C33 C36 C35 111.1(8) . . ?
C33 C36 H36A 109.4 . . ?
C33 C36 H36B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C33 C37 H37A 109.7 . . ?
C33 C37 H37B 109.7 . . ?
C34 C37 C33 110.0(9) . . ?
C34 C37 H37A 109.7 . . ?
C34 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C34 C38 C35 107.0(8) . . ?
C34 C38 H38B 110.3 . . ?
C34 C38 H38A 110.3 . . ?
C35 C38 H38B 110.3 . . ?
C35 C38 H38A 110.3 . . ?
H38B C38 H38A 108.6 . . ?
C40 C39 C5 115.8(7) . . ?
C44 C39 C5 122.1(8) . . ?
C44 C39 C40 121.5(9) . . ?
C39 C40 N3 119.2(8) . . ?
C41 C40 N3 124.8(8) . . ?
C41 C40 C39 115.9(8) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 C40 122.7(10) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(11) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(10) . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C43 119.9(10) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
N3 C45 C46 105.6(6) . . ?
N3 C45 C47 115.9(7) . . ?
N3 C45 C48 114.9(7) . . ?
C46 C45 C47 107.9(6) . . ?
C46 C45 C48 104.4(7) . . ?
C47 C45 C48 107.3(7) . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C50 C46 C45 114.1(7) . . ?
C50 C46 H46A 108.7 . . ?
C50 C46 H46B 108.7 . . ?
C45 C47 H47A 108.9 . . ?
C45 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C51 C47 C45 113.5(7) . . ?
C51 C47 H47A 108.9 . . ?
C51 C47 H47B 108.9 . . ?
C45 C48 H48A 109.2 . . ?
C45 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C45 112.2(7) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C48 C49 H49 109.3 . . ?
C48 C49 C52 108.4(8) . . ?
C52 C49 H49 109.3 . . ?
C53 C49 C48 110.6(8) . . ?
C53 C49 H49 109.3 . . ?
C53 C49 C52 110.0(8) . . ?
C46 C50 H50 110.3 . . ?
C46 C50 C53 107.2(7) . . ?
C53 C50 H50 110.3 . . ?
C54 C50 C46 110.9(7) . . ?
C54 C50 H50 110.3 . . ?
C54 C50 C53 107.8(8) . . ?
C47 C51 H51 110.4 . . ?
C47 C51 C52 109.1(8) . . ?
C47 C51 C54 110.4(7) . . ?
C52 C51 H51 110.4 . . ?
C52 C51 C54 106.1(8) . . ?
C54 C51 H51 110.4 . . ?
C49 C52 H52A 109.7 . . ?
C49 C52 H52B 109.7 . . ?
C51 C52 C49 109.9(8) . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C49 C53 C50 109.3(8) . . ?
C49 C53 H53A 109.8 . . ?
C49 C53 H53B 109.8 . . ?
C50 C53 H53A 109.8 . . ?
C50 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C50 C54 C51 110.7(7) . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N4 C55 C56 110.8(6) . . ?
N4 C55 C57 110.6(6) . . ?
N4 C55 C58 109.8(6) . . ?
C56 C55 C58 107.8(7) . . ?
C57 C55 C56 107.8(7) . . ?
C57 C55 C58 109.9(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 C60 110.6(7) . . ?
H56A C56 H56B 108.1 . . ?
C60 C56 H56A 109.5 . . ?
C60 C56 H56B 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 C61 110.8(7) . . ?
H57A C57 H57B 108.1 . . ?
C61 C57 H57A 109.5 . . ?
C61 C57 H57B 109.5 . . ?
C55 C58 H58A 109.6 . . ?
C55 C58 H58B 109.6 . . ?
C55 C58 C59 110.2(7) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C58 C59 H59 110.1 . . ?
C62 C59 C58 108.4(7) . . ?
C62 C59 H59 110.1 . . ?
C63 C59 C58 106.5(7) . . ?
C63 C59 H59 110.1 . . ?
C63 C59 C62 111.6(8) . . ?
C56 C60 H60 110.2 . . ?
C63 C60 C56 108.1(7) . . ?
C63 C60 H60 110.2 . . ?
C63 C60 C64 111.8(8) . . ?
C64 C60 C56 106.3(7) . . ?
C64 C60 H60 110.2 . . ?
C57 C61 H61 110.0 . . ?
C62 C61 C57 107.0(7) . . ?
C62 C61 H61 110.0 . . ?
C64 C61 C57 107.8(8) . . ?
C64 C61 H61 110.0 . . ?
C64 C61 C62 111.8(8) . . ?
C59 C62 C61 109.8(8) . . ?
C59 C62 H62A 109.7 . . ?
C59 C62 H62B 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C59 C63 H63A 109.2 . . ?
C59 C63 H63B 109.2 . . ?
C60 C63 C59 112.1(7) . . ?
C60 C63 H63A 109.2 . . ?
C60 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C60 C64 H64A 109.3 . . ?
C60 C64 H64B 109.3 . . ?
C61 C64 C60 111.4(7) . . ?
C61 C64 H64A 109.3 . . ?
C61 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?

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 N1 C8 C7 -41.9(10) . . . . ?
U1 N1 C8 C9 134.0(8) . . . . ?
U1 N1 C13 C14 22.7(8) . . . . ?
U1 N1 C13 C15 -99.2(8) . . . . ?
U1 N1 C13 C16 136.6(6) . . . . ?
U1 N2 C24 C23 -47.4(10) . . . . ?
U1 N2 C24 C25 129.0(8) . . . . ?
U1 N2 C29 C30 136.4(7) . . . . ?
U1 N2 C29 C31 -100.1(8) . . . . ?
U1 N2 C29 C32 21.2(8) . . . . ?
U1 N3 C40 C39 -49.0(10) . . . . ?
U1 N3 C40 C41 130.2(9) . . . . ?
U1 N3 C45 C46 25.2(8) . . . . ?
U1 N3 C45 C47 -94.2(7) . . . . ?
U1 N3 C45 C48 139.7(6) . . . . ?
U1 C1 C2 C3 64.7(6) . . . . ?
U1 C1 C6 C5 -64.5(6) . . . . ?
U1 C1 C7 C8 26.5(8) . . . . ?
U1 C1 C7 C12 -156.2(8) . . . . ?
U1 C2 C3 C4 66.8(6) . . . . ?
U1 C2 C3 C23 -96.5(6) . . . . ?
U1 C3 C4 C5 64.1(7) . . . . ?
U1 C3 C23 C24 23.9(8) . . . . ?
U1 C3 C23 C28 -149.3(9) . . . . ?
U1 C4 C5 C6 67.4(6) . . . . ?
U1 C4 C5 C39 -96.5(6) . . . . ?
U1 C5 C6 C1 64.6(6) . . . . ?
U1 C5 C39 C40 22.9(9) . . . . ?
U1 C5 C39 C44 -147.9(9) . . . . ?
N1 C8 C9 C10 -177.1(9) . . . . ?
N1 C13 C14 C18 -179.8(7) . . . . ?
N1 C13 C15 C19 175.8(7) . . . . ?
N1 C13 C16 C17 -172.7(8) . . . . ?
N2 C24 C25 C26 -177.7(9) . . . . ?
N2 C29 C30 C34 -175.3(9) . . . . ?
N2 C29 C31 C35 175.9(8) . . . . ?
N2 C29 C32 C33 -179.1(7) . . . . ?
N3 C40 C41 C42 179.5(11) . . . . ?
N3 C45 C46 C50 -178.9(7) . . . . ?
N3 C45 C47 C51 173.3(7) . . . . ?
N3 C45 C48 C49 -172.5(7) . . . . ?
N4 C55 C56 C60 178.7(7) . . . . ?
N4 C55 C57 C61 180.0(7) . . . . ?
N4 C55 C58 C59 178.8(7) . . . . ?
C1 C2 C3 U1 -64.4(6) . . . . ?
C1 C2 C3 C4 2.4(10) . . . . ?
C1 C2 C3 C23 -160.9(7) . . . . ?
C1 C7 C8 N1 -0.1(12) . . . . ?
C1 C7 C8 C9 -176.3(8) . . . . ?
C1 C7 C12 C11 177.1(10) . . . . ?
C2 C1 C6 U1 67.5(6) . . . . ?
C2 C1 C6 C5 2.9(10) . . . . ?
C2 C1 C7 C8 -55.9(10) . . . . ?
C2 C1 C7 C12 121.4(10) . . . . ?
C2 C3 C4 U1 -66.7(6) . . . . ?
C2 C3 C4 C5 -2.6(11) . . . . ?
C2 C3 C23 C24 105.1(9) . . . . ?
C2 C3 C23 C28 -68.1(12) . . . . ?
C3 C4 C5 U1 -64.4(6) . . . . ?
C3 C4 C5 C6 3.0(11) . . . . ?
C3 C4 C5 C39 -161.0(7) . . . . ?
C3 C23 C24 N2 5.3(12) . . . . ?
C3 C23 C24 C25 -171.4(8) . . . . ?
C3 C23 C28 C27 171.1(11) . . . . ?
C4 C3 C23 C24 -57.7(10) . . . . ?
C4 C3 C23 C28 129.2(10) . . . . ?
C4 C5 C6 U1 -67.8(6) . . . . ?
C4 C5 C6 C1 -3.2(10) . . . . ?
C4 C5 C39 C40 105.3(9) . . . . ?
C4 C5 C39 C44 -65.5(12) . . . . ?
C5 C39 C40 N3 6.7(12) . . . . ?
C5 C39 C40 C41 -172.6(9) . . . . ?
C5 C39 C44 C43 173.1(12) . . . . ?
C6 C1 C2 U1 -67.3(6) . . . . ?
C6 C1 C2 C3 -2.6(11) . . . . ?
C6 C1 C7 C8 108.5(9) . . . . ?
C6 C1 C7 C12 -74.1(11) . . . . ?
C6 C5 C39 C40 -58.7(10) . . . . ?
C6 C5 C39 C44 130.5(10) . . . . ?
C7 C1 C2 U1 97.2(6) . . . . ?
C7 C1 C2 C3 161.9(6) . . . . ?
C7 C1 C6 U1 -97.2(6) . . . . ?
C7 C1 C6 C5 -161.7(7) . . . . ?
C7 C8 C9 C10 -1.0(13) . . . . ?
C8 N1 C13 C14 -151.8(7) . . . . ?
C8 N1 C13 C15 86.3(9) . . . . ?
C8 N1 C13 C16 -37.9(10) . . . . ?
C8 C7 C12 C11 -5.8(17) . . . . ?
C8 C9 C10 C11 -4.8(16) . . . . ?
C9 C10 C11 C12 5.6(18) . . . . ?
C10 C11 C12 C7 -0.4(19) . . . . ?
C12 C7 C8 N1 -177.4(9) . . . . ?
C12 C7 C8 C9 6.3(13) . . . . ?
C13 N1 C8 C7 132.5(8) . . . . ?
C13 N1 C8 C9 -51.6(11) . . . . ?
C13 C14 C18 C21 -63.6(10) . . . . ?
C13 C14 C18 C22 52.6(12) . . . . ?
C13 C15 C19 C20 60.1(11) . . . . ?
C13 C15 C19 C22 -57.6(10) . . . . ?
C13 C16 C17 C20 -60.1(11) . . . . ?
C13 C16 C17 C21 60.5(10) . . . . ?
C14 C13 C15 C19 55.0(10) . . . . ?
C14 C13 C16 C17 -57.5(9) . . . . ?
C14 C18 C21 C17 59.2(10) . . . . ?
C14 C18 C22 C19 -52.0(12) . . . . ?
C15 C13 C14 C18 -53.2(10) . . . . ?
C15 C13 C16 C17 57.9(10) . . . . ?
C15 C19 C20 C17 -59.7(12) . . . . ?
C15 C19 C22 C18 55.2(11) . . . . ?
C16 C13 C14 C18 60.8(9) . . . . ?
C16 C13 C15 C19 -57.3(10) . . . . ?
C16 C17 C20 C19 59.6(12) . . . . ?
C16 C17 C21 C18 -59.7(10) . . . . ?
C20 C17 C21 C18 59.9(10) . . . . ?
C20 C19 C22 C18 -64.4(10) . . . . ?
C21 C17 C20 C19 -61.1(12) . . . . ?
C21 C18 C22 C19 63.9(11) . . . . ?
C22 C18 C21 C17 -59.8(11) . . . . ?
C22 C19 C20 C17 61.1(11) . . . . ?
C23 C3 C4 U1 96.3(6) . . . . ?
C23 C3 C4 C5 160.4(7) . . . . ?
C23 C24 C25 C26 -1.2(14) . . . . ?
C24 N2 C29 C30 -37.9(11) . . . . ?
C24 N2 C29 C31 85.6(9) . . . . ?
C24 N2 C29 C32 -153.0(7) . . . . ?
C24 C23 C28 C27 -1.8(17) . . . . ?
C24 C25 C26 C27 -0.3(17) . . . . ?
C25 C26 C27 C28 0.7(19) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C28 C23 C24 N2 178.8(9) . . . . ?
C28 C23 C24 C25 2.2(14) . . . . ?
C29 N2 C24 C23 126.9(8) . . . . ?
C29 N2 C24 C25 -56.7(12) . . . . ?
C29 C30 C34 C37 61.3(12) . . . . ?
C29 C30 C34 C38 -61.2(13) . . . . ?
C29 C31 C35 C36 -57.3(11) . . . . ?
C29 C31 C35 C38 61.1(12) . . . . ?
C29 C32 C33 C36 54.1(11) . . . . ?
C29 C32 C33 C37 -61.8(11) . . . . ?
C30 C29 C31 C35 -57.7(11) . . . . ?
C30 C29 C32 C33 60.7(9) . . . . ?
C30 C34 C37 C33 -61.0(11) . . . . ?
C30 C34 C38 C35 61.1(13) . . . . ?
C31 C29 C30 C34 56.6(12) . . . . ?
C31 C29 C32 C33 -53.3(10) . . . . ?
C31 C35 C36 C33 55.7(11) . . . . ?
C31 C35 C38 C34 -60.3(13) . . . . ?
C32 C29 C30 C34 -58.3(11) . . . . ?
C32 C29 C31 C35 54.8(10) . . . . ?
C32 C33 C36 C35 -53.2(11) . . . . ?
C32 C33 C37 C34 59.0(11) . . . . ?
C36 C33 C37 C34 -59.8(11) . . . . ?
C36 C35 C38 C34 61.1(11) . . . . ?
C37 C33 C36 C35 62.1(11) . . . . ?
C37 C34 C38 C35 -61.6(12) . . . . ?
C38 C34 C37 C33 61.7(11) . . . . ?
C38 C35 C36 C33 -63.9(10) . . . . ?
C39 C5 C6 U1 96.1(6) . . . . ?
C39 C5 C6 C1 160.8(7) . . . . ?
C39 C40 C41 C42 -1.2(17) . . . . ?
C40 N3 C45 C46 -149.4(7) . . . . ?
C40 N3 C45 C47 91.2(8) . . . . ?
C40 N3 C45 C48 -34.9(10) . . . . ?
C40 C39 C44 C43 2.8(18) . . . . ?
C40 C41 C42 C43 3(2) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C42 C43 C44 C39 -1(2) . . . . ?
C44 C39 C40 N3 177.6(10) . . . . ?
C44 C39 C40 C41 -1.7(15) . . . . ?
C45 N3 C40 C39 125.7(9) . . . . ?
C45 N3 C40 C41 -55.0(12) . . . . ?
C45 C46 C50 C53 -61.5(9) . . . . ?
C45 C46 C50 C54 56.0(10) . . . . ?
C45 C47 C51 C52 59.2(10) . . . . ?
C45 C47 C51 C54 -56.9(9) . . . . ?
C45 C48 C49 C52 -59.6(10) . . . . ?
C45 C48 C49 C53 61.1(10) . . . . ?
C46 C45 C47 C51 55.2(10) . . . . ?
C46 C45 C48 C49 -57.3(9) . . . . ?
C46 C50 C53 C49 58.7(10) . . . . ?
C46 C50 C54 C51 -54.5(10) . . . . ?
C47 C45 C46 C50 -54.3(9) . . . . ?
C47 C45 C48 C49 57.1(10) . . . . ?
C47 C51 C52 C49 -58.9(11) . . . . ?
C47 C51 C54 C50 55.3(10) . . . . ?
C48 C45 C46 C50 59.6(9) . . . . ?
C48 C45 C47 C51 -56.8(9) . . . . ?
C48 C49 C52 C51 59.6(11) . . . . ?
C48 C49 C53 C50 -59.8(10) . . . . ?
C52 C49 C53 C50 59.9(11) . . . . ?
C52 C51 C54 C50 -62.7(10) . . . . ?
C53 C49 C52 C51 -61.4(11) . . . . ?
C53 C50 C54 C51 62.6(9) . . . . ?
C54 C50 C53 C49 -60.7(10) . . . . ?
C54 C51 C52 C49 60.0(10) . . . . ?
C55 C56 C60 C63 -58.7(9) . . . . ?
C55 C56 C60 C64 61.5(10) . . . . ?
C55 C57 C61 C62 60.9(10) . . . . ?
C55 C57 C61 C64 -59.5(10) . . . . ?
C55 C58 C59 C62 -58.8(10) . . . . ?
C55 C58 C59 C63 61.5(9) . . . . ?
C56 C55 C57 C61 58.6(9) . . . . ?
C56 C55 C58 C59 -60.4(8) . . . . ?
C56 C60 C63 C59 61.7(9) . . . . ?
C56 C60 C64 C61 -62.9(10) . . . . ?
C57 C55 C56 C60 -60.2(9) . . . . ?
C57 C55 C58 C59 56.9(9) . . . . ?
C57 C61 C62 C59 -63.1(10) . . . . ?
C57 C61 C64 C60 62.3(10) . . . . ?
C58 C55 C56 C60 58.4(9) . . . . ?
C58 C55 C57 C61 -58.6(9) . . . . ?
C58 C59 C62 C61 62.7(10) . . . . ?
C58 C59 C63 C60 -62.8(9) . . . . ?
C62 C59 C63 C60 55.4(10) . . . . ?
C62 C61 C64 C60 -55.1(10) . . . . ?
C63 C59 C62 C61 -54.3(10) . . . . ?
C63 C60 C64 C61 54.8(10) . . . . ?
C64 C60 C63 C59 -55.0(9) . . . . ?
C64 C61 C62 C59 54.7(10) . . . . ?

