# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_L2Cu_th
_database_code_depnum_ccdc_archive 'CCDC 1832020'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C161 H151 O26 N35 Cu, H2 O, C4 H10 O4, 2(C1 S1 F3 O3), 8.07(C H Cl3), 3.37 O'
_chemical_formula_sum            'C175.07 H171.07 Cl24.21 Cu F6 N35 O40.37 S2'
_chemical_formula_weight         4511.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.66(2)
_cell_length_b                   20.107(7)
_cell_length_c                   48.86(2)
_cell_angle_alpha                90
_cell_angle_beta                 120.162(10)
_cell_angle_gamma                90
_cell_volume                     42179(30)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    82303
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      49.0

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             18528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.862
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear 1.36'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            79780
_diffrn_reflns_av_unetI/netI     0.1719
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         55.093
_diffrn_reflns_theta_full        55.093
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             25634
_reflns_number_gt                10516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear 1.36'
_computing_cell_refinement       'CrystalClear 1.36'
_computing_data_reduction        'CrystalClear 1.36'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         25634
_refine_ls_number_parameters     1993
_refine_ls_number_restraints     919
_refine_ls_R_factor_all          0.2786
_refine_ls_R_factor_gt           0.1625
_refine_ls_wR_factor_ref         0.4109
_refine_ls_wR_factor_gt          0.3768
_refine_ls_goodness_of_fit_ref   1.764
_refine_ls_restrained_S_all      1.734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
CU1 Cu 0.32495(5) 0.51869(10) 0.27147(5) 0.0510(7) Uani 1 1 d . . . . .
C1A C 0.3630(4) 0.9500(8) 0.2765(3) 0.055(5) Uani 1 1 d . U . . .
C2A C 0.3559(4) 0.9845(8) 0.2499(4) 0.064(5) Uani 1 1 d . U . . .
H2A H 0.335443 0.981884 0.232229 0.077 Uiso 1 1 calc R U . . .
C3A C 0.3778(5) 1.0236(7) 0.2479(4) 0.066(5) Uani 1 1 d . U . . .
H3A H 0.371560 1.050577 0.229710 0.079 Uiso 1 1 calc R U . . .
C4A C 0.4077(4) 1.0241(7) 0.2712(4) 0.053(4) Uani 1 1 d . U . . .
H4A H 0.422712 1.048878 0.268913 0.063 Uiso 1 1 calc R U . . .
C5A C 0.4167(4) 0.9871(7) 0.2994(3) 0.044(4) Uani 1 1 d . U . . .
C6A C 0.4475(4) 0.9867(7) 0.3248(4) 0.050(4) Uani 1 1 d . U . . .
C7A C 0.4556(4) 0.9463(7) 0.3505(3) 0.048(4) Uani 1 1 d . U . . .
H7A H 0.476311 0.946312 0.367944 0.057 Uiso 1 1 calc R U . . .
C8A C 0.4331(4) 0.9056(7) 0.3507(3) 0.046(4) Uani 1 1 d . U . . .
C9A C 0.3952(4) 0.9464(7) 0.3022(3) 0.050(4) Uani 1 1 d . U . . .
C10A C 0.4422(4) 0.8620(7) 0.3777(4) 0.043(4) Uani 1 1 d . . . . .
C11A C 0.4209(3) 0.7749(7) 0.3981(3) 0.041(4) Uani 1 1 d . U . . .
C12A C 0.4408(4) 0.7860(8) 0.4290(4) 0.061(5) Uani 1 1 d . U . . .
H12A H 0.455116 0.821967 0.435741 0.074 Uiso 1 1 calc R U . . .
C13A C 0.4397(4) 0.7415(9) 0.4517(4) 0.057(5) Uani 1 1 d . U . . .
H13A H 0.452970 0.750061 0.473585 0.069 Uiso 1 1 calc R U . . .
C14A C 0.4210(4) 0.6894(8) 0.4431(3) 0.060(5) Uani 1 1 d . U . . .
H14A H 0.421980 0.659817 0.458724 0.072 Uiso 1 1 calc R U . . .
C15A C 0.3995(4) 0.6773(7) 0.4107(3) 0.052(4) Uani 1 1 d . U . . .
C16A C 0.3769(4) 0.6243(7) 0.3988(4) 0.052(4) Uani 1 1 d . U . . .
C17A C 0.3593(3) 0.6157(7) 0.3683(4) 0.045(4) Uani 1 1 d . U . . .
H17A H 0.344799 0.580027 0.360476 0.054 Uiso 1 1 calc R U . . .
C18A C 0.3616(3) 0.6583(7) 0.3469(4) 0.046(4) Uani 1 1 d . U . . .
C19A C 0.3997(3) 0.7198(7) 0.3874(3) 0.049(4) Uani 1 1 d . U . . .
C20A C 0.3391(4) 0.6483(8) 0.3127(4) 0.054(5) Uani 1 1 d . . . . .
C21A C 0.3128(4) 0.7109(6) 0.2627(3) 0.044(4) Uani 1 1 d . U . . .
C22A C 0.2825(3) 0.6888(6) 0.2521(3) 0.044(4) Uani 1 1 d . U . . .
H22A H 0.277532 0.665091 0.265792 0.053 Uiso 1 1 calc R U . . .
C23A C 0.2596(4) 0.7024(7) 0.2206(4) 0.056(5) Uani 1 1 d . U . . .
H23A H 0.238958 0.686840 0.212960 0.067 Uiso 1 1 calc R U . . .
C24A C 0.2662(4) 0.7374(7) 0.2007(4) 0.047(4) Uani 1 1 d . U . . .
H24A H 0.250542 0.745411 0.179426 0.056 Uiso 1 1 calc R U . . .
C25A C 0.2959(4) 0.7609(7) 0.2121(3) 0.046(4) Uani 1 1 d . U . . .
C26A C 0.3051(4) 0.8015(7) 0.1932(3) 0.048(4) Uani 1 1 d . U . . .
C27A C 0.3346(3) 0.8213(7) 0.2052(3) 0.045(4) Uani 1 1 d . U . . .
H27A H 0.340508 0.847924 0.193015 0.053 Uiso 1 1 calc R U . . .
C28A C 0.3563(3) 0.8020(7) 0.2356(3) 0.041(4) Uani 1 1 d . U . . .
C29A C 0.3201(3) 0.7479(7) 0.2429(3) 0.041(4) Uani 1 1 d . U . . .
C30A C 0.3896(3) 0.8265(7) 0.2493(3) 0.037(4) Uani 1 1 d . . . . .
C31A C 0.4422(3) 0.8169(6) 0.2961(3) 0.035(4) Uani 1 1 d . U . . .
C32A C 0.4565(3) 0.8640(6) 0.2851(3) 0.033(3) Uani 1 1 d . U . . .
H32A H 0.445095 0.886159 0.265348 0.039 Uiso 1 1 calc R U . . .
C33A C 0.4873(3) 0.8746(6) 0.3050(3) 0.039(4) Uani 1 1 d . U . . .
H33A H 0.497739 0.906077 0.299090 0.046 Uiso 1 1 calc R U . . .
C34A C 0.5043(3) 0.8412(6) 0.3338(3) 0.034(3) Uani 1 1 d . U . . .
H34A H 0.525858 0.849709 0.347604 0.040 Uiso 1 1 calc R U . . .
C35A C 0.4887(3) 0.7963(7) 0.3409(3) 0.041(4) Uani 1 1 d . U . . .
C36A C 0.5340(4) 0.7562(7) 0.3910(3) 0.037(4) Uani 1 1 d . . . . .
C37A C 0.5066(4) 0.4332(7) 0.4811(4) 0.042(4) Uani 1 1 d . . . . .
C38A C 0.3195(4) 0.3684(8) 0.3578(4) 0.048(4) Uani 1 1 d . . . . .
C39A C 0.3915(3) 0.6568(7) 0.2332(3) 0.037(4) Uani 1 1 d . . . . .
C40A C 0.5624(4) 0.5604(7) 0.3902(3) 0.043(4) Uani 1 1 d . . . . .
C41A C 0.4887(4) 0.2490(8) 0.4412(4) 0.044(4) Uani 1 1 d . . . . .
C42A C 0.3365(4) 0.2783(7) 0.3054(3) 0.046(4) Uani 1 1 d . . . . .
C43A C 0.3297(4) 0.3116(7) 0.2745(3) 0.047(4) Uani 1 1 d . U . . .
C44A C 0.2992(3) 0.3118(7) 0.2499(4) 0.049(4) Uani 1 1 d . U . . .
H44A H 0.283319 0.289571 0.251718 0.059 Uiso 1 1 calc R U . . .
C45A C 0.2927(4) 0.3444(7) 0.2231(3) 0.044(4) Uani 1 1 d . U . . .
C46A C 0.3171(4) 0.3797(7) 0.2218(4) 0.060(5) Uani 1 1 d . U . . .
C47A C 0.3119(5) 0.4166(8) 0.1941(4) 0.062(5) Uani 1 1 d . U . . .
H47A H 0.291496 0.419730 0.176204 0.074 Uiso 1 1 calc R U . . .
C48A C 0.3354(5) 0.4460(8) 0.1936(4) 0.072(5) Uani 1 1 d . U . . .
H48A H 0.331562 0.470858 0.175446 0.087 Uiso 1 1 calc R U . . .
C49A C 0.3674(4) 0.4412(7) 0.2205(4) 0.060(5) Uani 1 1 d . U . . .
H49A H 0.384119 0.463104 0.219967 0.072 Uiso 1 1 calc R U . . .
C50A C 0.3727(4) 0.4043(7) 0.2463(4) 0.050(4) Uani 1 1 d . U . . .
C51A C 0.3478(4) 0.3744(7) 0.2478(4) 0.053(5) Uani 1 1 d . U . . .
C52A C 0.4281(4) 0.4301(8) 0.2772(3) 0.048(4) Uani 1 1 d . . . . .
C53A C 0.4602(4) 0.4021(8) 0.3017(3) 0.054(4) Uani 1 1 d . U . . .
C54A C 0.4859(5) 0.4361(8) 0.3053(4) 0.058(5) Uani 1 1 d . U . . .
H54A H 0.483381 0.473653 0.292450 0.070 Uiso 1 1 calc R U . . .
C55A C 0.5146(4) 0.4157(8) 0.3273(4) 0.059(5) Uani 1 1 d . U . . .
C56A C 0.5170(4) 0.3569(7) 0.3451(4) 0.048(4) Uani 1 1 d . U . . .
C57A C 0.5474(4) 0.3303(8) 0.3684(4) 0.060(5) Uani 1 1 d . U . . .
H57A H 0.566083 0.351567 0.372399 0.072 Uiso 1 1 calc R U . . .
C58A C 0.5480(4) 0.2746(9) 0.3841(4) 0.065(5) Uani 1 1 d . U . . .
H58A H 0.567529 0.257757 0.400036 0.079 Uiso 1 1 calc R U . . .
C59A C 0.5205(4) 0.2406(8) 0.3774(4) 0.057(4) Uani 1 1 d . U . . .
H59A H 0.521871 0.201725 0.389086 0.068 Uiso 1 1 calc R U . . .
C60A C 0.4919(4) 0.2622(8) 0.3545(3) 0.054(4) Uani 1 1 d . U . . .
C61A C 0.4905(4) 0.3237(7) 0.3387(3) 0.048(4) Uani 1 1 d . U . . .
C62A C 0.4604(4) 0.1762(8) 0.3590(4) 0.053(5) Uani 1 1 d . . . . .
C70A C 0.35831(13) 0.16667(19) 0.26665(10) 0.064(2) Uani 1 1 d DG . . . .
C69A C 0.32731(13) 0.1468(3) 0.25156(12) 0.064(2) Uani 1 1 d G . . . .
H69A H 0.313347 0.160907 0.230501 0.077 Uiso 1 1 calc R U . . .
C68A C 0.31673(11) 0.1064(3) 0.26728(16) 0.064(2) Uani 1 1 d G . . . .
H68A H 0.295546 0.092846 0.256971 0.077 Uiso 1 1 calc R U . . .
C67A C 0.33716(13) 0.0858(3) 0.29810(16) 0.064(2) Uani 1 1 d G . . . .
H67A H 0.329931 0.058180 0.308844 0.077 Uiso 1 1 calc R U . . .
C66A C 0.36816(12) 0.1056(2) 0.31319(11) 0.064(2) Uani 1 1 d G . . . .
C71A C 0.37873(11) 0.14608(18) 0.29746(10) 0.064(2) Uani 1 1 d G . . . .
N34A N 0.40973(11) 0.1659(3) 0.31255(14) 0.053(3) Uani 1 1 d G . . . .
C63A C 0.43016(11) 0.1453(3) 0.34337(14) 0.045(4) Uani 1 1 d G . . . .
C64A C 0.41958(15) 0.1049(4) 0.35909(11) 0.049(4) Uani 1 1 d G . . . .
H64A H 0.433545 0.090825 0.380150 0.058 Uiso 1 1 calc R U . . .
C65A C 0.38859(16) 0.0851(3) 0.34400(11) 0.048(4) Uani 1 1 d G . . . .
N1A N 0.3386(3) 0.9158(6) 0.2799(4) 0.058(4) Uani 1 1 d . . . . .
N2A N 0.4035(3) 0.9042(5) 0.3276(3) 0.049(3) Uani 1 1 d . U . . .
N3A N 0.4202(3) 0.8168(6) 0.3746(3) 0.046(3) Uani 1 1 d . . . . .
H3AA H 0.403622 0.813414 0.355596 0.056 Uiso 1 1 calc R U . . .
N4A N 0.3808(3) 0.7102(6) 0.3556(3) 0.046(3) Uani 1 1 d . U . . .
N5A N 0.3359(3) 0.7019(5) 0.2943(3) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.349756 0.733948 0.303125 0.056 Uiso 1 1 calc R U . . .
N6A N 0.3502(3) 0.7675(5) 0.2555(3) 0.045(3) Uani 1 1 d . U . . .
N7A N 0.4107(3) 0.8028(5) 0.2784(3) 0.043(3) Uani 1 1 d . . . . .
H7AA H 0.403373 0.775198 0.287065 0.051 Uiso 1 1 calc R U . . .
N8A N 0.4581(3) 0.7839(5) 0.3236(2) 0.034(3) Uani 1 1 d . U . . .
N9A N 0.5038(3) 0.7576(5) 0.3690(2) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.491707 0.731011 0.372309 0.043 Uiso 1 1 calc R U . . .
N10A N 0.5256(3) 0.6660(5) 0.4182(2) 0.039(3) Uani 1 1 d . U . . .
N11A N 0.5160(3) 0.5784(5) 0.4429(2) 0.034(3) Uani 1 1 d . U . . .
N12A N 0.5038(3) 0.4890(6) 0.4644(2) 0.044(3) Uani 1 1 d . . . . .
H12B H 0.484551 0.500963 0.450784 0.052 Uiso 1 1 calc R U . . .
N13A N 0.4517(3) 0.4191(5) 0.4484(3) 0.046(3) Uani 1 1 d . U . . .
N14A N 0.3998(3) 0.4045(5) 0.4134(3) 0.046(3) Uani 1 1 d . U . . .
N15A N 0.3492(3) 0.3885(5) 0.3742(3) 0.055(4) Uani 1 1 d . . . . .
H15A H 0.354664 0.416230 0.363901 0.066 Uiso 1 1 calc R U . . .
N16A N 0.3182(3) 0.4305(6) 0.3157(3) 0.050(3) Uani 1 1 d . U . . .
N17A N 0.3039(3) 0.4574(5) 0.2870(3) 0.050(3) Uani 1 1 d . U . . .
N18A N 0.2833(3) 0.5185(6) 0.2351(3) 0.049(4) Uani 1 1 d . . . . .
N19A N 0.3309(3) 0.5697(5) 0.2398(3) 0.046(3) Uani 1 1 d . U . . .
N20A N 0.3594(3) 0.5956(6) 0.2468(3) 0.046(3) Uani 1 1 d . U . . .
N21A N 0.4157(3) 0.6338(5) 0.2611(3) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.410687 0.604716 0.271223 0.050 Uiso 1 1 calc R U . . .
N22A N 0.4647(3) 0.6162(5) 0.3020(3) 0.042(3) Uani 1 1 d . U . . .
N23A N 0.5130(3) 0.5929(5) 0.3451(2) 0.041(3) Uani 1 1 d . U . . .
N24A N 0.5442(3) 0.5169(6) 0.3947(3) 0.045(3) Uani 1 1 d . . . . .
H24B H 0.524013 0.523421 0.382573 0.054 Uiso 1 1 calc R U . . .
N25A N 0.5301(3) 0.4306(6) 0.4148(2) 0.036(3) Uani 1 1 d . U . . .
N26A N 0.5121(3) 0.3420(6) 0.4293(3) 0.047(3) Uani 1 1 d . U . . .
N27A N 0.4610(3) 0.2739(5) 0.4156(3) 0.046(3) Uani 1 1 d . . . . .
H27B H 0.463138 0.309818 0.406525 0.056 Uiso 1 1 calc R U . . .
N28A N 0.4130(3) 0.2753(5) 0.3737(3) 0.037(3) Uani 1 1 d . U . . .
N29A N 0.3667(3) 0.2838(5) 0.3285(3) 0.045(3) Uani 1 1 d . . . . .
H29A H 0.377689 0.310072 0.323458 0.054 Uiso 1 1 calc R U . . .
N30A N 0.3528(3) 0.3421(6) 0.2748(3) 0.043(3) Uani 1 1 d . U . . .
N31A N 0.4027(3) 0.3945(6) 0.2707(3) 0.053(4) Uani 1 1 d . . . . .
H31A H 0.405591 0.360986 0.283456 0.063 Uiso 1 1 calc R U . . .
N32A N 0.4605(3) 0.3454(6) 0.3159(3) 0.050(3) Uani 1 1 d . U . . .
N33A N 0.4641(3) 0.2286(6) 0.3459(3) 0.050(3) Uani 1 1 d . . . . .
H33B H 0.447152 0.245027 0.329670 0.060 Uiso 1 1 calc R U . . .
N35A N 0.36832(19) 0.2083(3) 0.24969(17) 0.099(4) Uiso 1 1 d D . . . .
O1A O 0.3170(2) 0.8952(5) 0.2555(3) 0.071(4) Uani 1 1 d . . . . .
O2A O 0.3401(2) 0.9169(5) 0.3054(3) 0.066(3) Uani 1 1 d . . . . .
O3A O 0.4677(2) 0.8662(5) 0.4015(2) 0.066(3) Uani 1 1 d . . . . .
O4A O 0.3245(3) 0.5967(5) 0.3022(2) 0.061(3) Uani 1 1 d . . . . .
O5A O 0.3956(2) 0.8656(5) 0.2339(2) 0.043(3) Uani 1 1 d . . . . .
O6A O 0.5531(2) 0.7938(5) 0.3901(2) 0.052(3) Uani 1 1 d . . . . .
O7A O 0.5326(3) 0.4124(4) 0.5012(2) 0.055(3) Uani 1 1 d . . . . .
O8A O 0.3069(2) 0.3336(5) 0.3679(3) 0.069(3) Uani 1 1 d . . . . .
O9A O 0.3945(2) 0.6970(5) 0.2162(2) 0.051(3) Uani 1 1 d . . . . .
O10A O 0.5907(3) 0.5640(5) 0.4052(2) 0.058(3) Uani 1 1 d . . . . .
O11A O 0.4900(2) 0.2023(5) 0.4578(2) 0.052(3) Uani 1 1 d . . . . .
O12A O 0.3163(3) 0.2480(5) 0.3079(2) 0.059(3) Uani 1 1 d . . . . .
O13A O 0.4267(3) 0.4819(5) 0.2636(2) 0.071(3) Uani 1 1 d . . . . .
O14A O 0.4801(2) 0.1505(5) 0.3848(2) 0.061(3) Uani 1 1 d . . . . .
O15A O 0.3448(3) 0.2370(9) 0.2250(4) 0.099(4) Uiso 0.632(12) 1 d D . P A 1
O16A O 0.3930(3) 0.1874(10) 0.2511(4) 0.099(4) Uiso 0.632(12) 1 d D . P A 1
O15' O 0.3603(7) 0.1787(14) 0.2216(5) 0.099(4) Uiso 0.368(12) 1 d D . P A 2
O16' O 0.3923(5) 0.2480(11) 0.2626(5) 0.050(8) Uiso 0.368(12) 1 d D . P A 2
C1B C 0.5462(4) 0.7049(7) 0.4166(3) 0.039(4) Uani 1 1 d . U . . .
C2B C 0.5782(3) 0.7048(7) 0.4372(3) 0.040(4) Uani 1 1 d . U . . .
H2B H 0.591635 0.735005 0.434890 0.048 Uiso 1 1 calc R U . . .
C3B C 0.5891(3) 0.6584(7) 0.4610(3) 0.038(4) Uani 1 1 d . U . . .
C4B C 0.5698(3) 0.6146(7) 0.4631(3) 0.044(4) Uani 1 1 d . U . . .
C5B C 0.5788(4) 0.5624(7) 0.4867(3) 0.048(4) Uani 1 1 d . U . . .
H5B H 0.600107 0.557690 0.502261 0.057 Uiso 1 1 calc R U . . .
C6B C 0.5580(4) 0.5209(7) 0.4872(3) 0.047(4) Uani 1 1 d . U . . .
H6B H 0.564405 0.485785 0.502220 0.056 Uiso 1 1 calc R U . . .
C7B C 0.5272(3) 0.5309(7) 0.4653(3) 0.032(3) Uani 1 1 d . U . . .
C8B C 0.5367(3) 0.6194(7) 0.4414(3) 0.036(4) Uani 1 1 d . U . . .
C9B C 0.4776(4) 0.3986(7) 0.4727(3) 0.048(4) Uani 1 1 d . U . . .
C10B C 0.4794(4) 0.3452(7) 0.4927(3) 0.046(4) Uani 1 1 d . U . . .
H10B H 0.498836 0.332548 0.510359 0.055 Uiso 1 1 calc R U . . .
C11B C 0.4538(4) 0.3139(7) 0.4864(3) 0.043(4) Uani 1 1 d . U . . .
C12B C 0.4240(4) 0.3357(7) 0.4605(3) 0.042(4) Uani 1 1 d . U . . .
C13B C 0.3945(4) 0.3082(7) 0.4512(4) 0.048(4) Uani 1 1 d . U . . .
H13B H 0.393017 0.275782 0.464485 0.057 Uiso 1 1 calc R U . . .
C14B C 0.3684(4) 0.3257(6) 0.4243(4) 0.047(4) Uani 1 1 d . U . . .
H14B H 0.348407 0.308495 0.418625 0.057 Uiso 1 1 calc R U . . .
C15B C 0.3734(4) 0.3728(7) 0.4051(4) 0.046(4) Uani 1 1 d . U . . .
C16B C 0.4257(4) 0.3876(7) 0.4413(4) 0.046(4) Uani 1 1 d . U . . .
C17B C 0.3019(4) 0.3951(7) 0.3255(4) 0.049(4) Uani 1 1 d . U . . .
C18B C 0.2705(4) 0.3856(7) 0.3067(4) 0.061(5) Uani 1 1 d . U . . .
H18B H 0.259178 0.360316 0.313972 0.073 Uiso 1 1 calc R U . . .
C19B C 0.2561(4) 0.4132(7) 0.2776(4) 0.059(5) Uani 1 1 d . U . . .
H19B H 0.234450 0.406413 0.263569 0.071 Uiso 1 1 calc R U . . .
C20B C 0.2732(4) 0.4510(7) 0.2686(4) 0.055(5) Uani 1 1 d . U . . .
C21B C 0.2616(4) 0.4834(7) 0.2373(4) 0.049(4) Uani 1 1 d . . . . .
C22B C 0.2320(4) 0.4798(8) 0.2124(4) 0.068(5) Uani 1 1 d . . . . .
H22B H 0.216407 0.456126 0.214174 0.082 Uiso 1 1 calc R U . . .
C23B C 0.2250(4) 0.5119(9) 0.1840(4) 0.078(6) Uani 1 1 d . . . . .
H23B H 0.204411 0.510346 0.166403 0.094 Uiso 1 1 calc R U . . .
C24B C 0.2483(4) 0.5463(8) 0.1813(4) 0.063(5) Uani 1 1 d . . . . .
H24C H 0.244319 0.566528 0.162047 0.076 Uiso 1 1 calc R U . . .
C25B C 0.2774(4) 0.5489(7) 0.2084(4) 0.047(4) Uani 1 1 d . . . . .
C26B C 0.3058(3) 0.5796(7) 0.2113(3) 0.044(4) Uani 1 1 d . U . . .
C27B C 0.3075(4) 0.6147(8) 0.1884(4) 0.052(4) Uani 1 1 d . U . . .
H27C H 0.289495 0.621545 0.168294 0.062 Uiso 1 1 calc R U . . .
C28B C 0.3353(4) 0.6395(7) 0.1948(3) 0.054(5) Uani 1 1 d . U . . .
H28B H 0.337302 0.663474 0.179126 0.064 Uiso 1 1 calc R U . . .
C29B C 0.3608(4) 0.6293(7) 0.2244(4) 0.050(4) Uani 1 1 d . U . . .
C30B C 0.4470(4) 0.6497(7) 0.2756(3) 0.043(4) Uani 1 1 d . U . . .
C31B C 0.4589(4) 0.6995(7) 0.2627(3) 0.041(4) Uani 1 1 d . U . . .
H31B H 0.445716 0.721450 0.243274 0.050 Uiso 1 1 calc R U . . .
C32B C 0.4891(4) 0.7127(6) 0.2795(3) 0.042(4) Uani 1 1 d . U . . .
H32B H 0.497531 0.745967 0.272078 0.050 Uiso 1 1 calc R U . . .
C33B C 0.5097(3) 0.6783(7) 0.3086(3) 0.038(4) Uani 1 1 d . U . . .
C34B C 0.5421(3) 0.6903(7) 0.3281(3) 0.042(4) Uani 1 1 d . U . . .
C35B C 0.5586(3) 0.6540(7) 0.3546(3) 0.039(4) Uani 1 1 d . U . . .
H35B H 0.580276 0.661326 0.368300 0.046 Uiso 1 1 calc R U . . .
C36B C 0.5429(3) 0.6059(6) 0.3608(3) 0.036(4) Uani 1 1 d . U . . .
C37B C 0.4963(4) 0.6297(7) 0.3185(3) 0.038(4) Uani 1 1 d . U . . .
C38B C 0.5524(4) 0.4627(7) 0.4157(3) 0.045(4) Uani 1 1 d . U . . .
C39B C 0.5852(3) 0.4479(7) 0.4362(3) 0.048(4) Uani 1 1 d . U . . .
H39B H 0.601261 0.474487 0.436774 0.057 Uiso 1 1 calc R U . . .
C40B C 0.5912(4) 0.3917(7) 0.4549(3) 0.054(5) Uani 1 1 d . U . . .
H40B H 0.612073 0.378515 0.468874 0.065 Uiso 1 1 calc R U . . .
C41B C 0.5669(4) 0.3548(7) 0.4534(3) 0.047(4) Uani 1 1 d . U . . .
C42B C 0.5705(4) 0.2932(7) 0.4707(3) 0.053(4) Uani 1 1 d . U . . .
C43B C 0.5460(4) 0.2599(8) 0.4667(3) 0.054(4) Uani 1 1 d . U . . .
H43B H 0.548248 0.219088 0.477505 0.065 Uiso 1 1 calc R U . . .
C44B C 0.5159(4) 0.2869(7) 0.4457(3) 0.052(4) Uani 1 1 d . U . . .
C45B C 0.5366(4) 0.3757(7) 0.4334(3) 0.036(4) Uani 1 1 d . U . . .
C46B C 0.4308(4) 0.2499(7) 0.4025(3) 0.042(4) Uani 1 1 d . U . . .
C47B C 0.4201(4) 0.2058(7) 0.4160(4) 0.047(4) Uani 1 1 d . U . . .
H47B H 0.433856 0.188245 0.436468 0.056 Uiso 1 1 calc R U . . .
C48B C 0.3908(4) 0.1877(7) 0.4009(3) 0.051(4) Uani 1 1 d . U . . .
H48B H 0.383172 0.157493 0.410304 0.061 Uiso 1 1 calc R U . . .
C49B C 0.3708(4) 0.2133(6) 0.3707(3) 0.048(4) Uani 1 1 d . U . . .
H49B H 0.349444 0.201411 0.359088 0.057 Uiso 1 1 calc R U . . .
C50B C 0.3837(4) 0.2566(7) 0.3584(3) 0.041(4) Uani 1 1 d . U . . .
C1T C 0.4287(4) 0.4397(8) 0.3598(4) 0.069(5) Uani 1 1 d . . . . .
H1TA H 0.424492 0.429022 0.338199 0.083 Uiso 1 1 calc R U . . .
H1TB H 0.440018 0.401780 0.373779 0.083 Uiso 1 1 calc R U . . .
C2T C 0.4483(4) 0.5010(8) 0.3715(4) 0.060(5) Uani 1 1 d . . . . .
H2T H 0.454952 0.508287 0.394311 0.071 Uiso 1 1 calc R U . . .
C3T C 0.4315(4) 0.5629(7) 0.3524(4) 0.054(4) Uani 1 1 d . . . . .
H3T H 0.412031 0.569330 0.353457 0.064 Uiso 1 1 calc R U . . .
C4T C 0.4507(4) 0.6253(8) 0.3641(4) 0.072(5) Uani 1 1 d . . . . .
H4TA H 0.470899 0.618726 0.365023 0.087 Uiso 1 1 calc R U . . .
H4TB H 0.439646 0.662544 0.349354 0.087 Uiso 1 1 calc R U . . .
O1T O 0.3993(3) 0.4494(6) 0.3591(3) 0.083(4) Uani 1 1 d . . . . .
H1T1 H 0.399499 0.427894 0.373986 0.124 Uiso 1 1 calc R U . . .
O2T O 0.4742(3) 0.4905(5) 0.3684(2) 0.071(3) Uani 1 1 d . . . . .
H1T2 H 0.486529 0.464391 0.382677 0.107 Uiso 1 1 calc R U . . .
O3T O 0.4229(2) 0.5521(5) 0.3197(2) 0.060(3) Uani 1 1 d . . . . .
H1T3 H 0.436011 0.570382 0.316130 0.089 Uiso 1 1 calc R U . . .
O4T O 0.4558(3) 0.6407(6) 0.3951(3) 0.099(4) Uani 1 1 d . . . . .
H1T4 H 0.472678 0.623899 0.408859 0.149 Uiso 1 1 calc R U . . .
O1W O 0.3673(2) 0.4969(5) 0.3006(2) 0.069(3) Uani 1 1 d . . . . .
H1W1 H 0.384856 0.509042 0.305126 0.103 Uiso 1 1 d R U . . .
H2W1 H 0.367776 0.485132 0.316916 0.103 Uiso 1 1 d R U . . .
C1C C 0.23595(13) 0.5531(3) 0.32886(15) 0.237(16) Uiso 1 1 d G . . . .
F1C F 0.21303(14) 0.5946(5) 0.3181(2) 0.185(6) Uiso 1 1 d G . . . .
F2C F 0.2478(2) 0.5575(5) 0.36014(16) 0.158(5) Uiso 1 1 d G . . . .
F3C F 0.22449(18) 0.4965(4) 0.3205(2) 0.187(6) Uiso 1 1 d G . . . .
O1C O 0.27084(17) 0.6423(2) 0.32825(18) 0.123(3) Uani 1 1 d G . . . .
O2C O 0.25031(17) 0.5616(4) 0.28669(11) 0.123(3) Uani 1 1 d G . . . .
O3C O 0.28991(13) 0.5300(3) 0.33813(16) 0.123(3) Uani 1 1 d G . . . .
S1C S 0.26491(11) 0.5740(2) 0.31936(11) 0.1001(19) Uani 1 1 d G . . . .
C2C C 0.2376(3) 0.4694(6) 0.0939(3) 0.36(3) Uiso 1 1 d DG . . . .
F6C F 0.2354(4) 0.4417(8) 0.1166(5) 0.343(14) Uiso 1 1 d G . . . .
F5C F 0.2489(4) 0.4201(8) 0.0841(5) 0.395(17) Uiso 1 1 d G . . . .
F4C F 0.2104(4) 0.4812(9) 0.0720(4) 0.333(13) Uiso 1 1 d G . . . .
O4C O 0.2908(3) 0.5125(7) 0.1329(3) 0.299(14) Uiso 1 1 d G . . . .
O5C O 0.2475(3) 0.5877(6) 0.1127(3) 0.204(9) Uiso 1 1 d G . . . .
O6C O 0.2667(4) 0.5526(8) 0.0792(3) 0.303(14) Uiso 1 1 d G . . . .
S2C S 0.26346(19) 0.5383(4) 0.1061(2) 0.192(4) Uiso 1 1 d DG . . . .
O2W O 0.6222(6) 0.1378(13) 0.4409(6) 0.249(10) Uiso 1 1 d . . . . .
CL1_11 Cl 0.1891(2) 0.6580(5) 0.10999(15) 0.119(5) Uiso 0.577(12) 1 d D . P B 1
CL2_11 Cl 0.1542(3) 0.5790(4) 0.0579(2) 0.172(7) Uiso 0.577(12) 1 d D . P B 1
CL3_11 Cl 0.1695(3) 0.7064(4) 0.05023(19) 0.138(5) Uiso 0.577(12) 1 d D . P B 1
C1R_11 C 0.18527(17) 0.6353(4) 0.07362(18) 0.096(11) Uiso 0.577(12) 1 d D . P B
1
O1Y_11 O 0.1536(6) 0.6526(14) 0.0516(6) 0.079(9) Uiso 0.423(12) 1 d . . P B 2
O2Y_11 O 0.1859(5) 0.6272(13) 0.1193(5) 0.052(7) Uiso 0.423(12) 1 d . . P B 2
CL1_12 Cl 0.53240(11) 0.0735(2) 0.49021(7) 0.122(2) Uani 1 1 d D . . . .
CL2_12 Cl 0.49314(8) 0.00715(18) 0.43496(8) 0.0919(17) Uani 1 1 d D . . . .
CL3_12 Cl 0.54721(10) 0.0634(3) 0.44316(12) 0.131(2) Uani 1 1 d D . . . .
C1R_12 C 0.51587(8) 0.07912(15) 0.44911(8) 0.073(5) Uiso 1 1 d D . . . .
CL1_13 Cl 0.59554(18) 0.9568(3) 0.41366(14) 0.203(4) Uiso 1 1 d D . . . .
CL2_13 Cl 0.63219(13) 0.8448(3) 0.42939(12) 0.119(2) Uiso 1 1 d D . . . .
CL3_13 Cl 0.62257(17) 0.9062(3) 0.47407(11) 0.177(3) Uiso 1 1 d D . . . .
C1R_13 C 0.60299(10) 0.8816(3) 0.43433(12) 0.086(6) Uiso 1 1 d D . . . .
CL1_14 Cl 0.7389(4) 0.9814(8) 0.4822(4) 0.451(11) Uiso 1 1 d D . . . .
CL2_14 Cl 0.7459(4) 0.8611(7) 0.5119(5) 0.514(14) Uiso 1 1 d D . . . .
CL3_14 Cl 0.6964(3) 0.9422(9) 0.4995(4) 0.430(10) Uiso 1 1 d D . . . .
C1R_14 C 0.7176(3) 0.9121(7) 0.4824(3) 0.33(3) Uiso 1 1 d D . . . .
CL1_15 Cl 0.4557(3) 0.3116(4) 0.2440(2) 0.308(6) Uiso 1 1 d D . . . .
CL2_15 Cl 0.4416(2) 0.2385(5) 0.19087(16) 0.233(4) Uiso 1 1 d D . . . .
CL3_15 Cl 0.4558(3) 0.1750(4) 0.2464(2) 0.338(7) Uiso 1 1 d D . . . .
C1R_15 C 0.43445(18) 0.2420(5) 0.2224(2) 0.29(2) Uiso 1 1 d D . . . .
CL1_16 Cl 0.3045(2) 0.6984(4) 0.1159(2) 0.088(4) Uiso 0.491(12) 1 d D . P C 1
CL2_16 Cl 0.3520(2) 0.6073(5) 0.1349(3) 0.153(7) Uiso 0.491(12) 1 d D . P C 1
CL3_16 Cl 0.3388(3) 0.6930(7) 0.0859(3) 0.186(8) Uiso 0.491(12) 1 d D . P C 1
C1R_16 C 0.32071(19) 0.6419(4) 0.10090(19) 0.085(12) Uiso 0.491(12) 1 d D . P C
1
O1X_16 O 0.3473(5) 0.6364(13) 0.0921(6) 0.094(9) Uiso 0.509(12) 1 d . . P C 2
O3X_16 O 0.3277(8) 0.7006(14) 0.1211(7) 0.120(10) Uiso 0.509(12) 1 d . . P C 2
O2X_16 O 0.2997(9) 0.7467(19) 0.0663(9) 0.177(15) Uiso 0.509(12) 1 d . . P C 2
CL1_17 Cl 0.16659(18) 0.5286(6) 0.3416(2) 0.251(5) Uiso 1 1 d D . . . .
CL2_17 Cl 0.10656(18) 0.5677(7) 0.3222(2) 0.303(6) Uiso 1 1 d D . . . .
CL3_17 Cl 0.1435(3) 0.5173(9) 0.3821(2) 0.425(10) Uiso 1 1 d D . . . .
C1R_17 C 0.1445(2) 0.5716(5) 0.3546(2) 0.44(4) Uiso 1 1 d D . . . .
CL1_18 Cl 0.3621(2) 0.2734(9) 0.1620(4) 0.457(7) Uiso 1 1 d D . . . .
CL2_18 Cl 0.3083(3) 0.2234(7) 0.1570(4) 0.457(7) Uiso 1 1 d D . . . .
CL3_18 Cl 0.3064(3) 0.3373(7) 0.1249(4) 0.457(7) Uiso 1 1 d D . . . .
C1R_18 C 0.3282(3) 0.2981(6) 0.1617(3) 0.457(7) Uiso 1 1 d D . . . .
CL1_19 Cl 0.6539(7) 0.4958(7) 0.4158(5) 0.648(12) Uiso 1 1 d D . . . .
CL2_19 Cl 0.6755(7) 0.4265(12) 0.4715(3) 0.648(12) Uiso 1 1 d D . . . .
CL3_19 Cl 0.6455(6) 0.3604(8) 0.4145(5) 0.648(12) Uiso 1 1 d D . . . .
C1R_19 C 0.6733(4) 0.4225(9) 0.4347(4) 0.648(12) Uiso 1 1 d D . . . .
O1_1 O 0.4673(2) 1.0270(5) 0.3208(2) 0.055(3) Uiso 1 1 d . . . . .
C1_1 C 0.4989(4) 1.0317(8) 0.3462(3) 0.058(4) Uiso 1 1 d . . . . .
C2_1 C 0.5146(4) 1.0812(9) 0.3341(4) 0.076(5) Uiso 1 1 d . . . . .
C3_1 C 0.5128(4) 1.0553(10) 0.3026(5) 0.098(7) Uiso 1 1 d . . . . .
C4_1 C 0.5504(4) 1.0882(9) 0.3621(4) 0.086(6) Uiso 1 1 d . . . . .
O1_2 O 0.3761(2) 0.5877(5) 0.4216(2) 0.059(3) Uiso 1 1 d D . . . .
C1_2 C 0.3498(3) 0.5469(6) 0.4120(3) 0.058(4) Uiso 1 1 d D . . . .
C2_2 C 0.3518(3) 0.5099(6) 0.4398(2) 0.062(5) Uiso 1 1 d D . . . .
C3_2 C 0.3569(4) 0.5562(7) 0.4663(3) 0.066(5) Uiso 1 1 d D . . . .
C4_2 C 0.3234(3) 0.4667(7) 0.4293(4) 0.069(5) Uiso 1 1 d D . . . .
O1_3 O 0.2811(2) 0.8170(5) 0.1639(2) 0.059(3) Uiso 1 1 d D . . . .
C1_3 C 0.2868(3) 0.8576(7) 0.1440(3) 0.067(5) Uiso 1 1 d D . . . .
C2_3 C 0.2564(3) 0.8776(7) 0.1157(3) 0.088(6) Uiso 1 1 d D . . . .
C3_3 C 0.2616(5) 0.9243(10) 0.0946(4) 0.128(8) Uiso 1 1 d D . . . .
C4_3 C 0.2394(5) 0.8152(8) 0.0986(5) 0.118(8) Uiso 1 1 d D . . . .
O1_4 O 0.6206(2) 0.6503(5) 0.4825(2) 0.060(3) Uiso 1 1 d D . . . .
C1_4 C 0.6425(3) 0.6929(7) 0.4814(3) 0.077(5) Uiso 1 1 d D . . . .
C2_4 C 0.6744(3) 0.6694(8) 0.5059(4) 0.106(7) Uiso 1 1 d D . . . .
C3_4 C 0.6980(5) 0.7184(12) 0.5070(7) 0.195(13) Uiso 1 1 d D . . . .
C4_4 C 0.6812(5) 0.6021(8) 0.4971(5) 0.126(8) Uiso 1 1 d D . . . .
O1_5 O 0.4510(2) 0.2584(5) 0.5020(2) 0.053(3) Uiso 1 1 d D . . . .
C1_5 C 0.4785(2) 0.2223(5) 0.5212(3) 0.053(4) Uiso 1 1 d D . . . .
C2_5 C 0.4707(3) 0.1523(5) 0.5256(2) 0.047(4) Uiso 1 1 d D . . . .
C3_5 C 0.4561(3) 0.1505(8) 0.5463(3) 0.062(5) Uiso 1 1 d D . . . .
C4_5 C 0.4506(3) 0.1167(7) 0.4946(3) 0.055(4) Uiso 1 1 d D . . . .
O1_6 O 0.55335(18) 0.7411(5) 0.31739(19) 0.044(2) Uiso 1 1 d D . . . .
C1_6 C 0.5844(2) 0.7616(6) 0.3371(3) 0.056(4) Uiso 1 1 d D . . . .
C2_6 C 0.5915(2) 0.8197(5) 0.3224(3) 0.048(4) Uiso 1 1 d D . . . .
C3_6 C 0.6252(2) 0.8397(8) 0.3432(3) 0.072(5) Uiso 1 1 d D . . . .
C4_6 C 0.5703(3) 0.8778(7) 0.3179(4) 0.076(5) Uiso 1 1 d D . . . .
O1_7 O 0.6014(2) 0.2767(5) 0.4900(2) 0.061(3) Uiso 1 1 d D . . . .
C1_7 C 0.6080(3) 0.2151(6) 0.5057(3) 0.068(5) Uiso 1 1 d D . . . .
C2_7 C 0.6426(3) 0.2074(8) 0.5272(4) 0.100(7) Uiso 1 1 d D . . . .
C3_7 C 0.6539(6) 0.2526(11) 0.5556(5) 0.160(10) Uiso 1 1 d D . . . .
C4_7 C 0.6509(5) 0.1371(8) 0.5394(5) 0.119(8) Uiso 1 1 d D . . . .
O1_8 O 0.2648(2) 0.3507(5) 0.1968(2) 0.060(3) Uiso 1 1 d D . . . .
C1_8 C 0.2401(2) 0.3102(6) 0.1932(3) 0.057(4) Uiso 1 1 d D . . . .
C2_8 C 0.2131(3) 0.3210(8) 0.1603(3) 0.069(5) Uiso 1 1 d D . . . .
C3_8 C 0.2226(4) 0.2986(10) 0.1368(4) 0.109(7) Uiso 1 1 d D . . . .
C4_8 C 0.1843(3) 0.2859(9) 0.1559(4) 0.091(6) Uiso 1 1 d D . . . .
O1_9 O 0.5422(2) 0.4431(5) 0.3335(2) 0.061(3) Uiso 1 1 d D . . . .
C1_9 C 0.5423(3) 0.4854(7) 0.3106(3) 0.071(5) Uiso 1 1 d D . . . .
C2_9 C 0.5757(3) 0.5031(7) 0.3219(4) 0.089(6) Uiso 1 1 d D . . . .
C3_9 C 0.5782(4) 0.5540(8) 0.3005(4) 0.091(6) Uiso 1 1 d D . . . .
C4_9 C 0.5963(4) 0.4435(8) 0.3272(4) 0.097(6) Uiso 1 1 d D . . . .
O1_10 O 0.3781(2) 0.0412(5) 0.35871(19) 0.052(3) Uiso 1 1 d D . . . .
C1_10 C 0.3987(2) 0.0151(6) 0.3889(2) 0.046(4) Uiso 1 1 d D . . . .
C2_10 C 0.3803(3) -0.0165(7) 0.4022(3) 0.090(6) Uiso 1 1 d D . . . .
C3_10 C 0.4027(4) -0.0378(10) 0.4358(3) 0.102(7) Uiso 1 1 d D . . . .
C4_10 C 0.3610(4) -0.0755(7) 0.3836(4) 0.079(5) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 O1W 1.908(10) . ?
CU1 N18A 1.934(12) . ?
CU1 N17A 1.994(12) . ?
CU1 N19A 1.999(13) . ?
CU1 O4A 2.180(11) . ?
C1A C2A 1.35(2) . ?
C1A C9A 1.45(2) . ?
C1A N1A 1.48(2) . ?
C2A C3A 1.38(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.34(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.426(19) . ?
C4A H4A 0.9500 . ?
C5A C9A 1.405(19) . ?
C5A C6A 1.406(19) . ?
C6A O1_1 1.360(16) . ?
C6A C7A 1.376(19) . ?
C7A C8A 1.388(19) . ?
C7A H7A 0.9500 . ?
C8A N2A 1.330(16) . ?
C8A C10A 1.454(19) . ?
C9A N2A 1.385(17) . ?
C10A O3A 1.217(15) . ?
C10A N3A 1.369(16) . ?
C11A C12A 1.344(18) . ?
C11A N3A 1.410(16) . ?
C11A C19A 1.434(19) . ?
C12A C13A 1.45(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.322(19) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.415(19) . ?
C14A H14A 0.9500 . ?
C15A C19A 1.428(19) . ?
C15A C16A 1.441(19) . ?
C16A C17A 1.309(18) . ?
C16A O1_2 1.350(15) . ?
C17A C18A 1.399(18) . ?
C17A H17A 0.9500 . ?
C18A N4A 1.332(17) . ?
C18A C20A 1.49(2) . ?
C19A N4A 1.365(16) . ?
C20A O4A 1.221(16) . ?
C20A N5A 1.361(17) . ?
C21A C22A 1.394(18) . ?
C21A N5A 1.398(16) . ?
C21A C29A 1.405(19) . ?
C22A C23A 1.406(19) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.367(19) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.373(19) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.400(18) . ?
C25A C26A 1.46(2) . ?
C26A C27A 1.338(19) . ?
C26A O1_3 1.361(15) . ?
C27A C28A 1.384(18) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.346(16) . ?
C28A C30A 1.522(19) . ?
C29A N6A 1.357(17) . ?
C30A O5A 1.222(15) . ?
C30A N7A 1.360(16) . ?
C31A N8A 1.343(15) . ?
C31A N7A 1.383(16) . ?
C31A C32A 1.439(17) . ?
C32A C33A 1.356(16) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.396(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.344(17) . ?
C34A H34A 0.9500 . ?
C35A N8A 1.340(16) . ?
C35A N9A 1.421(16) . ?
C36A O6A 1.229(15) . ?
C36A N9A 1.335(16) . ?
C36A C1B 1.498(18) . ?
C37A O7A 1.240(16) . ?
C37A N12A 1.355(17) . ?
C37A C9B 1.46(2) . ?
C38A O8A 1.196(16) . ?
C38A N15A 1.341(18) . ?
C38A C17B 1.47(2) . ?
C39A O9A 1.219(15) . ?
C39A N21A 1.366(16) . ?
C39A C29B 1.472(19) . ?
C40A O10A 1.217(16) . ?
C40A N24A 1.353(17) . ?
C40A C36B 1.561(19) . ?
C41A O11A 1.219(16) . ?
C41A N27A 1.408(17) . ?
C41A C44B 1.47(2) . ?
C42A O12A 1.229(17) . ?
C42A N29A 1.356(18) . ?
C42A C43A 1.53(2) . ?
C43A N30A 1.296(17) . ?
C43A C44A 1.382(19) . ?
C44A C45A 1.349(18) . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.343(15) . ?
C45A C46A 1.43(2) . ?
C46A C51A 1.41(2) . ?
C46A C47A 1.45(2) . ?
C47A C48A 1.32(2) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.47(2) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.371(19) . ?
C49A H49A 0.9500 . ?
C50A N31A 1.378(18) . ?
C50A C51A 1.41(2) . ?
C51A N30A 1.376(18) . ?
C52A O13A 1.218(16) . ?
C52A N31A 1.343(18) . ?
C52A C53A 1.54(2) . ?
C53A N32A 1.332(17) . ?
C53A C54A 1.38(2) . ?
C54A C55A 1.35(2) . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.362(18) . ?
C55A C56A 1.44(2) . ?
C56A C61A 1.361(19) . ?
C56A C57A 1.46(2) . ?
C57A C58A 1.35(2) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.41(2) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.36(2) . ?
C59A H59A 0.9500 . ?
C60A N33A 1.399(18) . ?
C60A C61A 1.44(2) . ?
C61A N32A 1.409(18) . ?
C62A O14A 1.254(16) . ?
C62A N33A 1.294(17) . ?
C62A C63A 1.441(16) . ?
C70A C69A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A N35A 1.432(2) . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A C66A 1.3900 . ?
C67A H67A 0.9500 . ?
C66A C71A 1.3900 . ?
C66A C65A 1.3900 . ?
C71A N34A 1.3900 . ?
N34A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.394(10) . ?
N1A O1A 1.207(14) . ?
N1A O2A 1.211(15) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N10A C1B 1.321(16) . ?
N10A C8B 1.355(16) . ?
N11A C7B 1.345(15) . ?
N11A C8B 1.351(16) . ?
N12A C7B 1.415(16) . ?
N12A H12B 0.8800 . ?
N13A C9B 1.304(17) . ?
N13A C16B 1.321(17) . ?
N14A C15B 1.325(17) . ?
N14A C16B 1.364(17) . ?
N15A C15B 1.413(17) . ?
N15A H15A 0.8800 . ?
N16A N17A 1.328(15) . ?
N16A C17B 1.332(17) . ?
N17A C20B 1.334(17) . ?
N18A C21B 1.333(18) . ?
N18A C25B 1.334(17) . ?
N19A C26B 1.337(16) . ?
N19A N20A 1.379(15) . ?
N20A C29B 1.316(17) . ?
N21A C30B 1.382(17) . ?
N21A H21A 0.8800 . ?
N22A C30B 1.323(16) . ?
N22A C37B 1.383(16) . ?
N23A C36B 1.313(16) . ?
N23A C37B 1.359(16) . ?
N24A C38B 1.410(17) . ?
N24A H24B 0.8800 . ?
N25A C38B 1.265(17) . ?
N25A C45B 1.362(16) . ?
N26A C45B 1.317(16) . ?
N26A C44B 1.325(17) . ?
N27A C46B 1.388(17) . ?
N27A H27B 0.8800 . ?
N28A C50B 1.310(17) . ?
N28A C46B 1.330(16) . ?
N29A C50B 1.381(16) . ?
N29A H29A 0.8800 . ?
N31A H31A 0.8800 . ?
N33A H33B 0.8800 . ?
N35A O16A 1.265(12) . ?
N35A O16' 1.303(14) . ?
N35A O15A 1.318(12) . ?
N35A O15' 1.360(15) . ?
C1B C2B 1.387(18) . ?
C2B C3B 1.372(17) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.343(18) . ?
C3B O1_4 1.386(14) . ?
C4B C8B 1.444(18) . ?
C4B C5B 1.453(18) . ?
C5B C6B 1.336(18) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.374(17) . ?
C6B H6B 0.9500 . ?
C9B C10B 1.424(18) . ?
C10B C11B 1.310(18) . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.395(15) . ?
C11B C12B 1.450(19) . ?
C12B C13B 1.407(19) . ?
C12B C16B 1.436(19) . ?
C13B C14B 1.349(18) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.442(19) . ?
C14B H14B 0.9500 . ?
C17B C18B 1.369(19) . ?
C18B C19B 1.35(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.36(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.49(2) . ?
C21B C22B 1.360(19) . ?
C22B C23B 1.41(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.41(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.387(19) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.48(2) . ?
C26B C27B 1.363(19) . ?
C27B C28B 1.348(19) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.378(18) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.457(19) . ?
C31B C32B 1.325(18) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.444(17) . ?
C32B H32B 0.9500 . ?
C33B C37B 1.399(18) . ?
C33B C34B 1.418(18) . ?
C34B C35B 1.346(18) . ?
C34B O1_6 1.387(15) . ?
C35B C36B 1.369(18) . ?
C35B H35B 0.9500 . ?
C38B C39B 1.448(19) . ?
C39B C40B 1.388(18) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.384(19) . ?
C40B H40B 0.9500 . ?
C41B C45B 1.387(18) . ?
C41B C42B 1.462(19) . ?
C42B C43B 1.31(2) . ?
C42B O1_7 1.380(17) . ?
C43B C44B 1.43(2) . ?
C43B H43B 0.9500 . ?
C46B C47B 1.365(18) . ?
C47B C48B 1.308(18) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.398(18) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.382(19) . ?
C49B H49B 0.9500 . ?
C1T O1T 1.457(18) . ?
C1T C2T 1.50(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T O2T 1.389(17) . ?
C2T C3T 1.527(19) . ?
C2T H2T 1.0000 . ?
C3T O3T 1.450(16) . ?
C3T C4T 1.50(2) . ?
C3T H3T 1.0000 . ?
C4T O4T 1.439(18) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
O1T H1T1 0.8400 . ?
O2T H1T2 0.8400 . ?
O3T H1T3 0.8400 . ?
O4T H1T4 0.8400 . ?
O1W H1W1 0.8199 . ?
O1W H2W1 0.8201 . ?
C1C F3C 1.2459 . ?
C1C F1C 1.2907 . ?
C1C F2C 1.3361 . ?
C1C S1C 1.7691 . ?
O1C S1C 1.4257 . ?
O2C S1C 1.4046 . ?
O3C S1C 1.4221 . ?
C2C F4C 1.251(7) . ?
C2C F6C 1.294(7) . ?
C2C F5C 1.340(8) . ?
C2C S2C 1.776(10) . ?
O4C S2C 1.431(8) . ?
O5C S2C 1.409(8) . ?
O6C S2C 1.426(8) . ?
CL1_11 C1R_11 1.7498(13) . ?
CL2_11 C1R_11 1.7499(12) . ?
CL3_11 C1R_11 1.7500(11) . ?
CL1_12 C1R_12 1.7496(13) . ?
CL2_12 C1R_12 1.7498(11) . ?
CL3_12 C1R_12 1.7497(12) . ?
CL1_13 C1R_13 1.7498(11) . ?
CL2_13 C1R_13 1.7496(12) . ?
CL3_13 C1R_13 1.7498(13) . ?
CL1_14 C1R_14 1.7501(11) . ?
CL2_14 C1R_14 1.7500(11) . ?
CL3_14 C1R_14 1.7502(12) . ?
CL1_15 C1R_15 1.7500(11) . ?
CL2_15 C1R_15 1.7501(12) . ?
CL3_15 C1R_15 1.7502(11) . ?
CL1_16 C1R_16 1.7500(11) . ?
CL2_16 C1R_16 1.7500(12) . ?
CL3_16 C1R_16 1.7497(11) . ?
CL1_17 C1R_17 1.7501(11) . ?
CL2_17 C1R_17 1.7500(12) . ?
CL3_17 C1R_17 1.7500(12) . ?
CL1_18 C1R_18 1.7500(13) . ?
CL2_18 C1R_18 1.7500(11) . ?
CL3_18 C1R_18 1.7500(12) . ?
CL1_19 C1R_19 1.7500(11) . ?
CL2_19 C1R_19 1.7500(13) . ?
CL3_19 C1R_19 1.7501(12) . ?
O1_1 C1_1 1.432(16) . ?
C1_1 C2_1 1.55(2) . ?
C2_1 C3_1 1.58(2) . ?
C2_1 C4_1 1.61(2) . ?
O1_2 C1_2 1.4073(11) . ?
C1_2 C2_2 1.5031(12) . ?
C2_2 C3_2 1.5102(12) . ?
C2_2 C4_2 1.5102(12) . ?
O1_3 C1_3 1.4072(11) . ?
C1_3 C2_3 1.5033(12) . ?
C2_3 C4_3 1.5100(11) . ?
C2_3 C3_3 1.5101(11) . ?
O1_4 C1_4 1.4073(11) . ?
C1_4 C2_4 1.5032(12) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5102(12) . ?
O1_5 C1_5 1.4073(11) . ?
C1_5 C2_5 1.5032(11) . ?
C2_5 C3_5 1.5100(12) . ?
C2_5 C4_5 1.5102(12) . ?
O1_6 C1_6 1.4073(12) . ?
C1_6 C2_6 1.5032(11) . ?
C2_6 C4_6 1.5101(11) . ?
C2_6 C3_6 1.5101(12) . ?
O1_7 C1_7 1.4074(11) . ?
C1_7 C2_7 1.5033(12) . ?
C2_7 C3_7 1.5102(12) . ?
C2_7 C4_7 1.5103(11) . ?
O1_8 C1_8 1.4072(11) . ?
C1_8 C2_8 1.5033(12) . ?
C2_8 C3_8 1.5101(11) . ?
C2_8 C4_8 1.5101(12) . ?
O1_9 C1_9 1.4073(11) . ?
C1_9 C2_9 1.5032(13) . ?
C2_9 C3_9 1.5102(11) . ?
C2_9 C4_9 1.5102(11) . ?
O1_10 C1_10 1.4073(12) . ?
C1_10 C2_10 1.5030(11) . ?
C2_10 C4_10 1.5101(11) . ?
C2_10 C3_10 1.5102(12) . ?

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
O1W CU1 N18A 162.7(5) . . ?
O1W CU1 N17A 99.5(5) . . ?
N18A CU1 N17A 79.9(6) . . ?
O1W CU1 N19A 99.1(5) . . ?
N18A CU1 N19A 78.3(6) . . ?
N17A CU1 N19A 157.1(5) . . ?
O1W CU1 O4A 92.3(4) . . ?
N18A CU1 O4A 104.9(4) . . ?
N17A CU1 O4A 89.7(4) . . ?
N19A CU1 O4A 102.7(4) . . ?
C2A C1A C9A 119.9(18) . . ?
C2A C1A N1A 121.0(16) . . ?
C9A C1A N1A 119.1(14) . . ?
C1A C2A C3A 121.6(16) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C4A C3A C2A 121.1(16) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 119.5(16) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C9A C5A C6A 117.1(14) . . ?
C9A C5A C4A 120.8(14) . . ?
C6A C5A C4A 122.0(15) . . ?
O1_1 C6A C7A 125.6(14) . . ?
O1_1 C6A C5A 114.6(14) . . ?
C7A C6A C5A 119.8(15) . . ?
C6A C7A C8A 119.2(14) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
N2A C8A C7A 123.9(14) . . ?
N2A C8A C10A 117.5(14) . . ?
C7A C8A C10A 118.6(14) . . ?
N2A C9A C5A 123.0(14) . . ?
N2A C9A C1A 120.6(15) . . ?
C5A C9A C1A 116.4(14) . . ?
O3A C10A N3A 122.8(14) . . ?
O3A C10A C8A 121.5(14) . . ?
N3A C10A C8A 115.7(13) . . ?
C12A C11A N3A 121.3(14) . . ?
C12A C11A C19A 121.8(14) . . ?
N3A C11A C19A 116.8(12) . . ?
C11A C12A C13A 118.0(15) . . ?
C11A C12A H12A 121.0 . . ?
C13A C12A H12A 121.0 . . ?
C14A C13A C12A 122.6(15) . . ?
C14A C13A H13A 118.7 . . ?
C12A C13A H13A 118.7 . . ?
C13A C14A C15A 120.4(15) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A C19A 119.0(14) . . ?
C14A C15A C16A 125.0(14) . . ?
C19A C15A C16A 116.0(13) . . ?
C17A C16A O1_2 126.0(15) . . ?
C17A C16A C15A 119.7(14) . . ?
O1_2 C16A C15A 114.3(13) . . ?
C16A C17A C18A 120.8(14) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
N4A C18A C17A 123.7(14) . . ?
N4A C18A C20A 118.7(14) . . ?
C17A C18A C20A 117.4(14) . . ?
N4A C19A C15A 123.1(13) . . ?
N4A C19A C11A 118.8(14) . . ?
C15A C19A C11A 118.1(13) . . ?
O4A C20A N5A 123.3(14) . . ?
O4A C20A C18A 122.6(15) . . ?
N5A C20A C18A 114.0(14) . . ?
C22A C21A N5A 120.2(15) . . ?
C22A C21A C29A 121.2(14) . . ?
N5A C21A C29A 118.3(13) . . ?
C21A C22A C23A 118.2(15) . . ?
C21A C22A H22A 120.9 . . ?
C23A C22A H22A 120.9 . . ?
C24A C23A C22A 121.7(15) . . ?
C24A C23A H23A 119.2 . . ?
C22A C23A H23A 119.2 . . ?
C23A C24A C25A 119.0(15) . . ?
C23A C24A H24A 120.5 . . ?
C25A C24A H24A 120.5 . . ?
C24A C25A C29A 122.5(16) . . ?
C24A C25A C26A 123.2(14) . . ?
C29A C25A C26A 114.3(14) . . ?
C27A C26A O1_3 125.4(15) . . ?
C27A C26A C25A 120.6(13) . . ?
O1_3 C26A C25A 114.0(13) . . ?
C26A C27A C28A 118.5(15) . . ?
C26A C27A H27A 120.7 . . ?
C28A C27A H27A 120.7 . . ?
N6A C28A C27A 125.7(14) . . ?
N6A C28A C30A 116.2(13) . . ?
C27A C28A C30A 117.9(15) . . ?
N6A C29A C25A 126.0(15) . . ?
N6A C29A C21A 116.7(13) . . ?
C25A C29A C21A 117.4(14) . . ?
O5A C30A N7A 124.8(14) . . ?
O5A C30A C28A 119.1(13) . . ?
N7A C30A C28A 116.0(14) . . ?
N8A C31A N7A 115.9(13) . . ?
N8A C31A C32A 123.0(13) . . ?
N7A C31A C32A 121.1(12) . . ?
C33A C32A C31A 115.4(12) . . ?
C33A C32A H32A 122.3 . . ?
C31A C32A H32A 122.3 . . ?
C32A C33A C34A 122.7(13) . . ?
C32A C33A H33A 118.6 . . ?
C34A C33A H33A 118.6 . . ?
C35A C34A C33A 116.5(13) . . ?
C35A C34A H34A 121.7 . . ?
C33A C34A H34A 121.7 . . ?
N8A C35A C34A 125.5(13) . . ?
N8A C35A N9A 112.9(13) . . ?
C34A C35A N9A 121.6(13) . . ?
O6A C36A N9A 122.2(13) . . ?
O6A C36A C1B 117.1(14) . . ?
N9A C36A C1B 120.5(15) . . ?
O7A C37A N12A 120.5(15) . . ?
O7A C37A C9B 123.5(14) . . ?
N12A C37A C9B 116.0(14) . . ?
O8A C38A N15A 125.4(15) . . ?
O8A C38A C17B 120.3(15) . . ?
N15A C38A C17B 114.3(16) . . ?
O9A C39A N21A 123.9(13) . . ?
O9A C39A C29B 120.8(14) . . ?
N21A C39A C29B 115.3(14) . . ?
O10A C40A N24A 127.1(13) . . ?
O10A C40A C36B 120.9(15) . . ?
N24A C40A C36B 111.9(14) . . ?
O11A C41A N27A 124.5(14) . . ?
O11A C41A C44B 124.3(14) . . ?
N27A C41A C44B 111.2(15) . . ?
O12A C42A N29A 125.1(14) . . ?
O12A C42A C43A 121.9(15) . . ?
N29A C42A C43A 112.9(16) . . ?
N30A C43A C44A 125.8(14) . . ?
N30A C43A C42A 116.4(15) . . ?
C44A C43A C42A 117.6(16) . . ?
C45A C44A C43A 118.0(15) . . ?
C45A C44A H44A 121.0 . . ?
C43A C44A H44A 121.0 . . ?
O1_8 C45A C44A 127.1(15) . . ?
O1_8 C45A C46A 113.6(13) . . ?
C44A C45A C46A 119.3(14) . . ?
C51A C46A C45A 118.4(15) . . ?
C51A C46A C47A 119.0(18) . . ?
C45A C46A C47A 122.5(15) . . ?
C48A C47A C46A 120.1(17) . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 121.6(16) . . ?
C47A C48A H48A 119.2 . . ?
C49A C48A H48A 119.2 . . ?
C50A C49A C48A 118.5(16) . . ?
C50A C49A H49A 120.8 . . ?
C48A C49A H49A 120.8 . . ?
C49A C50A N31A 119.6(16) . . ?
C49A C50A C51A 120.8(17) . . ?
N31A C50A C51A 119.5(15) . . ?
N30A C51A C50A 120.6(15) . . ?
N30A C51A C46A 119.5(17) . . ?
C50A C51A C46A 119.9(16) . . ?
O13A C52A N31A 122.3(15) . . ?
O13A C52A C53A 119.5(16) . . ?
N31A C52A C53A 118.1(15) . . ?
N32A C53A C54A 126.2(15) . . ?
N32A C53A C52A 117.1(16) . . ?
C54A C53A C52A 116.6(15) . . ?
C55A C54A C53A 119.5(15) . . ?
C55A C54A H54A 120.2 . . ?
C53A C54A H54A 120.2 . . ?
C54A C55A O1_9 126.7(16) . . ?
C54A C55A C56A 117.7(16) . . ?
O1_9 C55A C56A 115.5(15) . . ?
C61A C56A C55A 119.1(16) . . ?
C61A C56A C57A 120.0(15) . . ?
C55A C56A C57A 120.8(15) . . ?
C58A C57A C56A 117.9(16) . . ?
C58A C57A H57A 121.1 . . ?
C56A C57A H57A 121.1 . . ?
C57A C58A C59A 121.8(17) . . ?
C57A C58A H58A 119.1 . . ?
C59A C58A H58A 119.1 . . ?
C60A C59A C58A 121.5(16) . . ?
C60A C59A H59A 119.3 . . ?
C58A C59A H59A 119.3 . . ?
C59A C60A N33A 123.7(15) . . ?
C59A C60A C61A 117.6(16) . . ?
N33A C60A C61A 118.7(14) . . ?
C56A C61A N32A 123.2(14) . . ?
C56A C61A C60A 121.1(15) . . ?
N32A C61A C60A 115.7(15) . . ?
O14A C62A N33A 127.0(14) . . ?
O14A C62A C63A 115.7(14) . . ?
N33A C62A C63A 117.2(13) . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 118.4(4) . . ?
C71A C70A N35A 121.6(4) . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C71A C66A C67A 120.0 . . ?
C71A C66A C65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C66A C71A N34A 120.0 . . ?
C66A C71A C70A 120.0 . . ?
N34A C71A C70A 120.0 . . ?
C63A N34A C71A 120.0 . . ?
C64A C63A N34A 120.0 . . ?
C64A C63A C62A 122.8(8) . . ?
N34A C63A C62A 116.5(8) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A O1_10 120.6(5) . . ?
C66A C65A O1_10 119.2(5) . . ?
O1A N1A O2A 125.9(17) . . ?
O1A N1A C1A 114.9(15) . . ?
O2A N1A C1A 118.6(13) . . ?
C8A N2A C9A 116.9(13) . . ?
C10A N3A C11A 127.8(12) . . ?
C10A N3A H3AA 116.1 . . ?
C11A N3A H3AA 116.1 . . ?
C18A N4A C19A 116.6(13) . . ?
C20A N5A C21A 126.1(12) . . ?
C20A N5A H5A 116.9 . . ?
C21A N5A H5A 116.9 . . ?
C28A N6A C29A 114.7(12) . . ?
C30A N7A C31A 127.9(13) . . ?
C30A N7A H7AA 116.0 . . ?
C31A N7A H7AA 116.0 . . ?
C35A N8A C31A 116.8(12) . . ?
C36A N9A C35A 128.6(13) . . ?
C36A N9A H9A 115.7 . . ?
C35A N9A H9A 115.7 . . ?
C1B N10A C8B 117.0(12) . . ?
C7B N11A C8B 117.6(12) . . ?
C37A N12A C7B 129.8(13) . . ?
C37A N12A H12B 115.1 . . ?
C7B N12A H12B 115.1 . . ?
C9B N13A C16B 118.2(14) . . ?
C15B N14A C16B 118.4(13) . . ?
C38A N15A C15B 131.3(14) . . ?
C38A N15A H15A 114.4 . . ?
C15B N15A H15A 114.4 . . ?
N17A N16A C17B 120.1(13) . . ?
N16A N17A C20B 119.5(14) . . ?
N16A N17A CU1 123.5(10) . . ?
C20B N17A CU1 116.5(11) . . ?
C21B N18A C25B 122.2(13) . . ?
C21B N18A CU1 117.5(11) . . ?
C25B N18A CU1 120.2(11) . . ?
C26B N19A N20A 120.5(13) . . ?
C26B N19A CU1 117.2(11) . . ?
N20A N19A CU1 122.3(9) . . ?
C29B N20A N19A 117.6(13) . . ?
C39A N21A C30B 129.1(12) . . ?
C39A N21A H21A 115.4 . . ?
C30B N21A H21A 115.4 . . ?
C30B N22A C37B 118.1(13) . . ?
C36B N23A C37B 114.6(13) . . ?
C40A N24A C38B 130.1(13) . . ?
C40A N24A H24B 114.9 . . ?
C38B N24A H24B 114.9 . . ?
C38B N25A C45B 118.8(13) . . ?
C45B N26A C44B 119.9(14) . . ?
C46B N27A C41A 129.2(13) . . ?
C46B N27A H27B 115.4 . . ?
C41A N27A H27B 115.4 . . ?
C50B N28A C46B 116.9(12) . . ?
C42A N29A C50B 133.0(14) . . ?
C42A N29A H29A 113.5 . . ?
C50B N29A H29A 113.5 . . ?
C43A N30A C51A 118.7(13) . . ?
C52A N31A C50A 127.6(13) . . ?
C52A N31A H31A 116.2 . . ?
C50A N31A H31A 116.2 . . ?
C53A N32A C61A 113.9(13) . . ?
C62A N33A C60A 127.5(13) . . ?
C62A N33A H33B 116.3 . . ?
C60A N33A H33B 116.3 . . ?
O16A N35A O15A 125.7(11) . . ?
O16' N35A O15' 119.4(13) . . ?
O16A N35A C70A 112.6(10) . . ?
O16' N35A C70A 125.3(11) . . ?
O15A N35A C70A 112.3(10) . . ?
O15' N35A C70A 108.5(13) . . ?
C20A O4A CU1 133.7(11) . . ?
N10A C1B C2B 126.6(13) . . ?
N10A C1B C36A 117.1(14) . . ?
C2B C1B C36A 116.2(14) . . ?
C3B C2B C1B 115.8(13) . . ?
C3B C2B H2B 122.1 . . ?
C1B C2B H2B 122.1 . . ?
C4B C3B C2B 121.1(13) . . ?
C4B C3B O1_4 116.1(12) . . ?
C2B C3B O1_4 122.6(13) . . ?
C3B C4B C8B 119.6(13) . . ?
C3B C4B C5B 126.1(14) . . ?
C8B C4B C5B 114.3(14) . . ?
C6B C5B C4B 122.5(14) . . ?
C6B C5B H5B 118.8 . . ?
C4B C5B H5B 118.8 . . ?
C5B C6B C7B 117.5(14) . . ?
C5B C6B H6B 121.2 . . ?
C7B C6B H6B 121.2 . . ?
N11A C7B C6B 125.6(14) . . ?
N11A C7B N12A 113.5(12) . . ?
C6B C7B N12A 120.9(13) . . ?
N11A C8B N10A 117.8(12) . . ?
N11A C8B C4B 122.5(12) . . ?
N10A C8B C4B 119.7(13) . . ?
N13A C9B C10B 124.1(15) . . ?
N13A C9B C37A 119.0(14) . . ?
C10B C9B C37A 116.9(14) . . ?
C11B C10B C9B 118.7(15) . . ?
C11B C10B H10B 120.6 . . ?
C9B C10B H10B 120.6 . . ?
C10B C11B O1_5 127.3(14) . . ?
C10B C11B C12B 120.3(14) . . ?
O1_5 C11B C12B 112.4(13) . . ?
C13B C12B C16B 117.8(14) . . ?
C13B C12B C11B 127.1(14) . . ?
C16B C12B C11B 115.0(14) . . ?
C14B C13B C12B 123.3(14) . . ?
C14B C13B H13B 118.3 . . ?
C12B C13B H13B 118.3 . . ?
C13B C14B C15B 114.0(14) . . ?
C13B C14B H14B 123.0 . . ?
C15B C14B H14B 123.0 . . ?
N14A C15B N15A 113.4(14) . . ?
N14A C15B C14B 125.8(14) . . ?
N15A C15B C14B 120.7(15) . . ?
N13A C16B N14A 116.7(14) . . ?
N13A C16B C12B 123.3(15) . . ?
N14A C16B C12B 120.0(15) . . ?
N16A C17B C18B 121.6(15) . . ?
N16A C17B C38A 116.3(14) . . ?
C18B C17B C38A 122.1(16) . . ?
C19B C18B C17B 118.2(16) . . ?
C19B C18B H18B 120.9 . . ?
C17B C18B H18B 120.9 . . ?
C18B C19B C20B 118.7(16) . . ?
C18B C19B H19B 120.6 . . ?
C20B C19B H19B 120.6 . . ?
N17A C20B C19B 121.7(16) . . ?
N17A C20B C21B 111.6(15) . . ?
C19B C20B C21B 126.5(16) . . ?
N18A C21B C22B 120.7(15) . . ?
N18A C21B C20B 113.9(14) . . ?
C22B C21B C20B 125.5(17) . . ?
C21B C22B C23B 118.5(17) . . ?
C21B C22B H22B 120.7 . . ?
C23B C22B H22B 120.7 . . ?
C24B C23B C22B 120.6(16) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C25B C24B C23B 116.2(16) . . ?
C25B C24B H24C 121.9 . . ?
C23B C24B H24C 121.9 . . ?
N18A C25B C24B 121.8(16) . . ?
N18A C25B C26B 111.7(14) . . ?
C24B C25B C26B 126.4(16) . . ?
N19A C26B C27B 121.3(15) . . ?
N19A C26B C25B 112.7(14) . . ?
C27B C26B C25B 126.0(14) . . ?
C28B C27B C26B 118.8(15) . . ?
C28B C27B H27C 120.6 . . ?
C26B C27B H27C 120.6 . . ?
C27B C28B C29B 118.7(16) . . ?
C27B C28B H28B 120.7 . . ?
C29B C28B H28B 120.7 . . ?
N20A C29B C28B 123.1(16) . . ?
N20A C29B C39A 115.5(14) . . ?
C28B C29B C39A 121.4(16) . . ?
N22A C30B N21A 114.0(14) . . ?
N22A C30B C31B 123.7(14) . . ?
N21A C30B C31B 122.3(13) . . ?
C32B C31B C30B 116.8(14) . . ?
C32B C31B H31B 121.6 . . ?
C30B C31B H31B 121.6 . . ?
C31B C32B C33B 122.2(14) . . ?
C31B C32B H32B 118.9 . . ?
C33B C32B H32B 118.9 . . ?
C37B C33B C34B 117.5(13) . . ?
C37B C33B C32B 116.8(13) . . ?
C34B C33B C32B 125.7(14) . . ?
C35B C34B O1_6 126.5(13) . . ?
C35B C34B C33B 119.5(14) . . ?
O1_6 C34B C33B 114.0(12) . . ?
C34B C35B C36B 117.1(14) . . ?
C34B C35B H35B 121.5 . . ?
C36B C35B H35B 121.5 . . ?
N23A C36B C35B 128.0(13) . . ?
N23A C36B C40A 114.6(14) . . ?
C35B C36B C40A 117.4(14) . . ?
N23A C37B N22A 114.7(13) . . ?
N23A C37B C33B 123.0(14) . . ?
N22A C37B C33B 122.3(13) . . ?
N25A C38B N24A 116.1(14) . . ?
N25A C38B C39B 125.4(14) . . ?
N24A C38B C39B 118.5(15) . . ?
C40B C39B C38B 114.6(14) . . ?
C40B C39B H39B 122.7 . . ?
C38B C39B H39B 122.7 . . ?
C41B C40B C39B 120.5(14) . . ?
C41B C40B H40B 119.7 . . ?
C39B C40B H40B 119.7 . . ?
C40B C41B C45B 119.0(14) . . ?
C40B C41B C42B 125.1(15) . . ?
C45B C41B C42B 115.8(15) . . ?
C43B C42B O1_7 127.6(14) . . ?
C43B C42B C41B 120.9(15) . . ?
O1_7 C42B C41B 111.5(15) . . ?
C42B C43B C44B 118.0(15) . . ?
C42B C43B H43B 121.0 . . ?
C44B C43B H43B 121.0 . . ?
N26A C44B C43B 122.1(16) . . ?
N26A C44B C41A 120.2(15) . . ?
C43B C44B C41A 117.5(14) . . ?
N26A C45B N25A 115.2(13) . . ?
N26A C45B C41B 123.1(13) . . ?
N25A C45B C41B 121.5(14) . . ?
N28A C46B C47B 123.1(14) . . ?
N28A C46B N27A 110.2(13) . . ?
C47B C46B N27A 126.7(13) . . ?
C48B C47B C46B 119.9(15) . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C49B 119.5(15) . . ?
C47B C48B H48B 120.2 . . ?
C49B C48B H48B 120.2 . . ?
C50B C49B C48B 116.8(15) . . ?
C50B C49B H49B 121.6 . . ?
C48B C49B H49B 121.6 . . ?
N28A C50B N29A 113.9(14) . . ?
N28A C50B C49B 123.7(13) . . ?
N29A C50B C49B 122.4(15) . . ?
O1T C1T C2T 110.5(14) . . ?
O1T C1T H1TA 109.6 . . ?
C2T C1T H1TA 109.6 . . ?
O1T C1T H1TB 109.6 . . ?
C2T C1T H1TB 109.6 . . ?
H1TA C1T H1TB 108.1 . . ?
O2T C2T C1T 107.1(14) . . ?
O2T C2T C3T 108.1(14) . . ?
C1T C2T C3T 112.8(14) . . ?
O2T C2T H2T 109.6 . . ?
C1T C2T H2T 109.6 . . ?
C3T C2T H2T 109.6 . . ?
O3T C3T C4T 108.8(13) . . ?
O3T C3T C2T 108.6(13) . . ?
C4T C3T C2T 113.6(14) . . ?
O3T C3T H3T 108.6 . . ?
C4T C3T H3T 108.6 . . ?
C2T C3T H3T 108.6 . . ?
O4T C4T C3T 108.6(15) . . ?
O4T C4T H4TA 110.0 . . ?
C3T C4T H4TA 110.0 . . ?
O4T C4T H4TB 110.0 . . ?
C3T C4T H4TB 110.0 . . ?
H4TA C4T H4TB 108.3 . . ?
C1T O1T H1T1 109.5 . . ?
C2T O2T H1T2 109.5 . . ?
C3T O3T H1T3 109.5 . . ?
C4T O4T H1T4 109.5 . . ?
CU1 O1W H1W1 139.1 . . ?
CU1 O1W H2W1 105.8 . . ?
H1W1 O1W H2W1 108.6 . . ?
F3C C1C F1C 107.0 . . ?
F3C C1C F2C 107.6 . . ?
F1C C1C F2C 102.5 . . ?
F3C C1C S1C 115.3 . . ?
F1C C1C S1C 114.0 . . ?
F2C C1C S1C 109.5 . . ?
O2C S1C O3C 114.0 . . ?
O2C S1C O1C 115.3 . . ?
O3C S1C O1C 115.1 . . ?
O2C S1C C1C 103.4 . . ?
O3C S1C C1C 104.2 . . ?
O1C S1C C1C 102.7 . . ?
F4C C2C F6C 107.1 . . ?
F4C C2C F5C 107.6 . . ?
F6C C2C F5C 102.6 . . ?
F4C C2C S2C 115.2 . . ?
F6C C2C S2C 114.0 . . ?
F5C C2C S2C 109.5 . . ?
O5C S2C O6C 114.0 . . ?
O5C S2C O4C 115.3 . . ?
O6C S2C O4C 115.1 . . ?
O5C S2C C2C 103.4 . . ?
O6C S2C C2C 104.2 . . ?
O4C S2C C2C 102.7 . . ?
CL1_11 C1R_11 CL2_11 103.63(8) . . ?
CL1_11 C1R_11 CL3_11 103.58(9) . . ?
CL2_11 C1R_11 CL3_11 103.56(9) . . ?
CL1_12 C1R_12 CL3_12 103.62(9) . . ?
CL1_12 C1R_12 CL2_12 103.75(8) . . ?
CL3_12 C1R_12 CL2_12 103.65(9) . . ?
CL2_13 C1R_13 CL1_13 103.63(8) . . ?
CL2_13 C1R_13 CL3_13 103.62(9) . . ?
CL1_13 C1R_13 CL3_13 103.61(9) . . ?
CL2_14 C1R_14 CL1_14 103.57(9) . . ?
CL2_14 C1R_14 CL3_14 103.56(9) . . ?
CL1_14 C1R_14 CL3_14 103.56(9) . . ?
CL1_15 C1R_15 CL3_15 103.57(9) . . ?
CL1_15 C1R_15 CL2_15 103.55(8) . . ?
CL3_15 C1R_15 CL2_15 103.57(9) . . ?
CL3_16 C1R_16 CL1_16 103.60(9) . . ?
CL3_16 C1R_16 CL2_16 103.58(9) . . ?
CL1_16 C1R_16 CL2_16 103.60(9) . . ?
CL3_17 C1R_17 CL2_17 103.57(9) . . ?
CL3_17 C1R_17 CL1_17 103.56(9) . . ?
CL2_17 C1R_17 CL1_17 103.57(9) . . ?
CL1_18 C1R_18 CL2_18 103.58(9) . . ?
CL1_18 C1R_18 CL3_18 103.57(9) . . ?
CL2_18 C1R_18 CL3_18 103.56(8) . . ?
CL1_19 C1R_19 CL2_19 103.57(8) . . ?
CL1_19 C1R_19 CL3_19 103.56(9) . . ?
CL2_19 C1R_19 CL3_19 103.57(8) . . ?
C6A O1_1 C1_1 118.2(11) . . ?
O1_1 C1_1 C2_1 104.8(12) . . ?
C1_1 C2_1 C3_1 111.4(14) . . ?
C1_1 C2_1 C4_1 106.5(13) . . ?
C3_1 C2_1 C4_1 110.6(15) . . ?
C16A O1_2 C1_2 116.9(11) . . ?
O1_2 C1_2 C2_2 111.1(10) . . ?
C1_2 C2_2 C3_2 112.0(11) . . ?
C1_2 C2_2 C4_2 110.6(10) . . ?
C3_2 C2_2 C4_2 111.6(12) . . ?
C26A O1_3 C1_3 119.1(11) . . ?
O1_3 C1_3 C2_3 109.2(11) . . ?
C1_3 C2_3 C4_3 108.0(13) . . ?
C1_3 C2_3 C3_3 110.7(13) . . ?
C4_3 C2_3 C3_3 112.1(15) . . ?
C3B O1_4 C1_4 119.9(11) . . ?
O1_4 C1_4 C2_4 107.7(12) . . ?
C1_4 C2_4 C4_4 110.6(15) . . ?
C1_4 C2_4 C3_4 108.1(15) . . ?
C4_4 C2_4 C3_4 108.3(18) . . ?
C11B O1_5 C1_5 116.7(10) . . ?
O1_5 C1_5 C2_5 110.2(10) . . ?
C1_5 C2_5 C3_5 111.3(11) . . ?
C1_5 C2_5 C4_5 112.8(10) . . ?
C3_5 C2_5 C4_5 111.4(10) . . ?
C34B O1_6 C1_6 117.9(9) . . ?
O1_6 C1_6 C2_6 110.0(9) . . ?
C1_6 C2_6 C4_6 111.0(11) . . ?
C1_6 C2_6 C3_6 109.4(10) . . ?
C4_6 C2_6 C3_6 110.3(11) . . ?
C42B O1_7 C1_7 117.2(11) . . ?
O1_7 C1_7 C2_7 109.9(11) . . ?
C1_7 C2_7 C3_7 110.2(16) . . ?
C1_7 C2_7 C4_7 111.2(13) . . ?
C3_7 C2_7 C4_7 107.4(16) . . ?
C45A O1_8 C1_8 118.8(11) . . ?
O1_8 C1_8 C2_8 107.7(9) . . ?
C1_8 C2_8 C3_8 108.4(12) . . ?
C1_8 C2_8 C4_8 111.0(11) . . ?
C3_8 C2_8 C4_8 112.8(14) . . ?
C55A O1_9 C1_9 118.3(11) . . ?
O1_9 C1_9 C2_9 107.3(11) . . ?
C1_9 C2_9 C3_9 111.4(12) . . ?
C1_9 C2_9 C4_9 113.5(13) . . ?
C3_9 C2_9 C4_9 112.1(14) . . ?
C65A O1_10 C1_10 120.7(8) . . ?
O1_10 C1_10 C2_10 109.2(10) . . ?
C1_10 C2_10 C4_10 114.4(12) . . ?
C1_10 C2_10 C3_10 108.3(11) . . ?
C4_10 C2_10 C3_10 109.2(13) . . ?

_refine_diff_density_max         1.148
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.155


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_L2Cu_man_sq
_database_code_depnum_ccdc_archive 'CCDC 1832022'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C199 H197 N41 O34 Cu, C6 H12 O6, 3(H2 O), 2(C F3 O3 S), C H4 O, 5.5(C H Cl3)'
_chemical_formula_sum            'C213.50 H224.50 Cl16.50 Cu F6 N41 O50 S2'
_chemical_formula_weight         4991.41

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.943(5)
_cell_length_b                   25.222(5)
_cell_length_c                   27.356(6)
_cell_angle_alpha                115.13(3)
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                92.21(3)
_cell_volume                     13255(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60570
_cell_measurement_theta_min      0.80
_cell_measurement_theta_max      24.88

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             5176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.343
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7222
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ESRF FIP, BM30'
_diffrn_measurement_device_type  BM30
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            164227
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.948
_diffrn_reflns_theta_max         25.222
_diffrn_reflns_theta_full        25.222
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             42281
_reflns_number_gt                34417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'X-nemo ESRF FIP'
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1690P)²+38.3811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         42281
_refine_ls_number_parameters     2981
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2792
_refine_ls_wR_factor_gt          0.2660
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
CU1 Cu 0.11099(2) 0.32773(2) 0.49692(3) 0.02981(15) Uani 1 1 d . . . . .
C1A C 0.0701(2) -0.0177(2) 0.3865(3) 0.0423(12) Uani 1 1 d . . . . .
C2A C 0.0331(3) -0.0282(3) 0.3322(3) 0.0509(14) Uani 1 1 d . . . . .
H2A H 0.043658 -0.046936 0.304675 0.061 Uiso 1 1 calc R U . . .
C3A C -0.0232(3) -0.0072(3) 0.3225(3) 0.0543(15) Uani 1 1 d . . . . .
H3A H -0.048877 -0.014202 0.284372 0.065 Uiso 1 1 calc R U . . .
C4A C -0.0409(3) 0.0232(3) 0.3682(3) 0.0494(14) Uani 1 1 d . . . . .
H4A H -0.079879 0.035901 0.361275 0.059 Uiso 1 1 calc R U . . .
C5A C -0.0025(2) 0.0360(2) 0.4252(3) 0.0411(12) Uani 1 1 d . . . . .
C6A C -0.0184(2) 0.0704(2) 0.4738(3) 0.0427(13) Uani 1 1 d . . . . .
C7A C 0.0200(2) 0.0807(2) 0.5284(3) 0.0420(12) Uani 1 1 d . . . . .
H7A H 0.009226 0.101830 0.561268 0.050 Uiso 1 1 calc R U . . .
C8A C 0.0754(2) 0.0592(2) 0.5341(3) 0.0407(12) Uani 1 1 d . . . . .
C9A C 0.0551(2) 0.0154(2) 0.4361(3) 0.0397(12) Uani 1 1 d . . . . .
C10A C 0.1192(2) 0.0732(2) 0.5949(3) 0.0414(12) Uani 1 1 d . . . . .
C11A C 0.2244(2) 0.0586(2) 0.6432(3) 0.0413(12) Uani 1 1 d . . . . .
C12A C 0.2222(3) 0.0661(2) 0.6956(3) 0.0475(13) Uani 1 1 d . . . . .
H12A H 0.185454 0.074697 0.703760 0.057 Uiso 1 1 calc R U . . .
C13A C 0.2743(3) 0.0611(3) 0.7366(3) 0.0489(13) Uani 1 1 d . . . . .
H13A H 0.272254 0.066992 0.772640 0.059 Uiso 1 1 calc R U . . .
C14A C 0.3279(3) 0.0481(3) 0.7269(3) 0.0482(13) Uani 1 1 d . . . . .
H14A H 0.361874 0.043906 0.755302 0.058 Uiso 1 1 calc R U . . .
C15A C 0.3323(3) 0.0409(2) 0.6742(2) 0.0405(12) Uani 1 1 d . . . . .
C16A C 0.3847(3) 0.0260(2) 0.6591(3) 0.0429(12) Uani 1 1 d . . . . .
C17A C 0.3845(3) 0.0170(2) 0.6061(3) 0.0446(13) Uani 1 1 d . . . . .
H17A H 0.419058 0.005483 0.595101 0.054 Uiso 1 1 calc R U . . .
C18A C 0.3307(2) 0.0256(2) 0.5681(2) 0.0395(12) Uani 1 1 d . . . . .
C19A C 0.2811(2) 0.0470(2) 0.6323(2) 0.0406(12) Uani 1 1 d . . . . .
C20A C 0.3311(3) 0.0185(3) 0.5108(3) 0.0456(13) Uani 1 1 d . . . . .
C21A C 0.2786(2) 0.0497(2) 0.4350(2) 0.0421(12) Uani 1 1 d . . . . .
C22A C 0.3099(3) 0.0264(3) 0.3984(3) 0.0513(14) Uani 1 1 d . . . . .
H22A H 0.345255 0.009601 0.409322 0.062 Uiso 1 1 calc R U . . .
C23A C 0.2896(3) 0.0275(3) 0.3443(3) 0.0550(15) Uani 1 1 d . . . . .
H23A H 0.312307 0.011961 0.319610 0.066 Uiso 1 1 calc R U . . .
C24A C 0.2385(3) 0.0502(3) 0.3262(3) 0.0534(15) Uani 1 1 d . . . . .
H24A H 0.224921 0.048827 0.288839 0.064 Uiso 1 1 calc R U . . .
C25A C 0.2060(3) 0.0756(2) 0.3636(3) 0.0444(13) Uani 1 1 d . . . . .
C26A C 0.1520(3) 0.1002(3) 0.3487(2) 0.0469(14) Uani 1 1 d . . . . .
C27A C 0.1244(3) 0.1249(2) 0.3879(3) 0.0442(13) Uani 1 1 d . . . . .
H27A H 0.087431 0.140119 0.378130 0.053 Uiso 1 1 calc R U . . .
C28A C 0.1516(2) 0.1276(2) 0.4428(2) 0.0411(12) Uani 1 1 d . . . . .
C29A C 0.2275(2) 0.0776(2) 0.4192(2) 0.0405(12) Uani 1 1 d . . . . .
C30A C 0.1247(2) 0.1584(2) 0.4873(2) 0.0372(12) Uani 1 1 d . . . . .
C31A C 0.1524(2) 0.2047(2) 0.5938(2) 0.0348(11) Uani 1 1 d . . . . .
C32A C 0.0982(2) 0.2277(2) 0.5972(3) 0.0410(13) Uani 1 1 d . . . . .
H32A H 0.066450 0.226001 0.563625 0.049 Uiso 1 1 calc R U . . .
C33A C 0.0924(2) 0.2526(2) 0.6502(3) 0.0451(13) Uani 1 1 d . . . . .
H33A H 0.056488 0.268946 0.653525 0.054 Uiso 1 1 calc R U . . .
C34A C 0.1381(2) 0.2544(2) 0.6991(3) 0.0445(13) Uani 1 1 d . . . . .
H34A H 0.134155 0.270421 0.735898 0.053 Uiso 1 1 calc R U . . .
C35A C 0.1910(2) 0.2308(2) 0.6907(2) 0.0397(12) Uani 1 1 d . . . . .
C36A C 0.2395(3) 0.2286(2) 0.7849(3) 0.0450(13) Uani 1 1 d . . . . .
C37A C 0.5983(2) 0.1600(2) 0.8274(2) 0.0389(11) Uani 1 1 d . . . . .
C38A C 0.6510(2) 0.1449(3) 0.5354(2) 0.0427(12) Uani 1 1 d . . . . .
C39A C 0.3396(2) 0.1891(2) 0.4063(2) 0.0303(10) Uani 1 1 d . . . . .
C40A C 0.2066(2) 0.2350(2) 0.3347(2) 0.0332(11) Uani 1 1 d . . . . .
C41A C 0.1571(2) 0.4004(2) 0.7205(2) 0.0319(10) Uani 1 1 d . . . . .
C42A C 0.3132(2) 0.3783(2) 0.7718(2) 0.0327(10) Uani 1 1 d . . . . .
C43A C 0.6136(2) 0.3093(2) 0.8859(2) 0.0335(10) Uani 1 1 d . . . . .
C44A C 0.6817(2) 0.2969(2) 0.6037(2) 0.0372(11) Uani 1 1 d . . . . .
C45A C 0.3357(2) 0.3647(2) 0.4400(2) 0.0300(10) Uani 1 1 d . . . . .
C46A C 0.2046(2) 0.5085(2) 0.6553(2) 0.0293(10) Uani 1 1 d . . . . .
C47A C 0.2335(2) 0.5232(2) 0.7189(2) 0.0295(10) Uani 1 1 d . . . . .
C48A C 0.1977(2) 0.5429(2) 0.7536(2) 0.0326(10) Uani 1 1 d . . . . .
H48A H 0.157131 0.550720 0.738947 0.039 Uiso 1 1 calc R U . . .
C49A C 0.2235(2) 0.5506(2) 0.8099(2) 0.0322(10) Uani 1 1 d . . . . .
C50A C 0.2845(2) 0.5405(2) 0.8306(2) 0.0344(10) Uani 1 1 d . . . . .
C51A C 0.3132(2) 0.5476(2) 0.8884(2) 0.0386(11) Uani 1 1 d . . . . .
H51A H 0.290799 0.557361 0.913705 0.046 Uiso 1 1 calc R U . . .
C52A C 0.3742(3) 0.5399(3) 0.9065(2) 0.0438(12) Uani 1 1 d . . . . .
H52A H 0.393326 0.543929 0.944701 0.053 Uiso 1 1 calc R U . . .
C53A C 0.4089(2) 0.5264(2) 0.8711(2) 0.0403(12) Uani 1 1 d . . . . .
H53A H 0.451120 0.522075 0.885607 0.048 Uiso 1 1 calc R U . . .
C54A C 0.3826(2) 0.5194(2) 0.8148(2) 0.0341(10) Uani 1 1 d . . . . .
C55A C 0.3182(2) 0.5247(2) 0.7932(2) 0.0297(10) Uani 1 1 d . . . . .
C56A C 0.4698(2) 0.4871(2) 0.7835(2) 0.0332(10) Uani 1 1 d . . . . .
C57A C 0.5006(2) 0.4857(2) 0.7420(2) 0.0308(10) Uani 1 1 d . . . . .
C58A C 0.5604(2) 0.4708(2) 0.7535(2) 0.0334(10) Uani 1 1 d . . . . .
H58A H 0.578694 0.462572 0.785387 0.040 Uiso 1 1 calc R U . . .
C59A C 0.5920(2) 0.4682(2) 0.7180(2) 0.0331(10) Uani 1 1 d . . . . .
C60A C 0.5623(2) 0.4778(2) 0.6688(2) 0.0313(10) Uani 1 1 d . . . . .
C61A C 0.5901(2) 0.4738(2) 0.6288(2) 0.0347(11) Uani 1 1 d . . . . .
H61A H 0.630421 0.463881 0.633818 0.042 Uiso 1 1 calc R U . . .
C62A C 0.5595(2) 0.4842(2) 0.5829(2) 0.0337(10) Uani 1 1 d . . . . .
H62A H 0.578316 0.480278 0.555615 0.040 Uiso 1 1 calc R U . . .
C63A C 0.5002(2) 0.5007(2) 0.5751(2) 0.0307(10) Uani 1 1 d . . . . .
H63A H 0.479634 0.508023 0.542996 0.037 Uiso 1 1 calc R U . . .
C64A C 0.4722(2) 0.5062(2) 0.6145(2) 0.0289(10) Uani 1 1 d . . . . .
C65A C 0.5019(2) 0.49349(19) 0.6619(2) 0.0283(9) Uani 1 1 d . . . . .
C66A C 0.3812(2) 0.5460(2) 0.5753(2) 0.0302(10) Uani 1 1 d . . . . .
C67A C 0.3327(2) 0.5786(2) 0.5952(2) 0.0305(10) Uani 1 1 d . . . . .
C68A C 0.2872(2) 0.5909(2) 0.5543(2) 0.0327(10) Uani 1 1 d . . . . .
H68A H 0.288248 0.581154 0.517014 0.039 Uiso 1 1 calc R U . . .
C69A C 0.2412(2) 0.6178(2) 0.5713(2) 0.0350(11) Uani 1 1 d . . . . .
C70A C 0.2439(2) 0.6367(2) 0.6291(2) 0.0354(11) Uani 1 1 d . . . . .
C71A C 0.1995(2) 0.6673(2) 0.6488(3) 0.0403(12) Uani 1 1 d . . . . .
H71A H 0.166038 0.674816 0.622776 0.048 Uiso 1 1 calc R U . . .
C72A C 0.2040(3) 0.6861(2) 0.7048(3) 0.0463(13) Uani 1 1 d . . . . .
H72A H 0.173475 0.705998 0.717533 0.056 Uiso 1 1 calc R U . . .
C73A C 0.2539(2) 0.6760(2) 0.7435(3) 0.0405(12) Uani 1 1 d . . . . .
H73A H 0.257201 0.689353 0.782633 0.049 Uiso 1 1 calc R U . . .
C74A C 0.2979(2) 0.6472(2) 0.7257(2) 0.0351(11) Uani 1 1 d . . . . .
C75A C 0.2947(2) 0.6253(2) 0.6678(2) 0.0319(10) Uani 1 1 d . . . . .
N1A N 0.1267(2) -0.0445(2) 0.3909(2) 0.0474(11) Uani 1 1 d . . . . .
N2A N 0.0948(2) 0.02863(18) 0.4912(2) 0.0397(10) Uani 1 1 d . . . . .
N3A N 0.1749(2) 0.05707(19) 0.5962(2) 0.0414(10) Uani 1 1 d . . . . .
H3AA H 0.180708 0.043838 0.563135 0.050 Uiso 1 1 calc R U . . .
N4A N 0.2807(2) 0.03994(19) 0.5799(2) 0.0400(10) Uani 1 1 d . . . . .
N5A N 0.2927(2) 0.0493(2) 0.4889(2) 0.0404(10) Uani 1 1 d . . . . .
H5A H 0.274136 0.071904 0.511351 0.049 Uiso 1 1 calc R U . . .
N6A N 0.20111(18) 0.10412(19) 0.45870(19) 0.0374(9) Uani 1 1 d . . . . .
N7A N 0.16326(18) 0.17555(19) 0.5425(2) 0.0376(10) Uani 1 1 d . . . . .
H7AA H 0.200958 0.167185 0.546975 0.045 Uiso 1 1 calc R U . . .
N8A N 0.19839(18) 0.20752(18) 0.6407(2) 0.0360(10) Uani 1 1 d . . . . .
N9A N 0.2415(2) 0.2296(2) 0.7365(2) 0.0409(10) Uani 1 1 d . . . . .
H9A H 0.278336 0.229478 0.733023 0.049 Uiso 1 1 calc R U . . .
N10A N 0.3438(2) 0.20867(19) 0.79757(19) 0.0384(10) Uani 1 1 d . . . . .
N11A N 0.4421(2) 0.18809(19) 0.80380(18) 0.0372(9) Uani 1 1 d . . . . .
N12A N 0.53880(19) 0.16937(19) 0.80537(19) 0.0380(10) Uani 1 1 d . . . . .
H12B H 0.529765 0.175731 0.774738 0.046 Uiso 1 1 calc R U . . .
N13A N 0.61409(18) 0.15671(18) 0.74279(18) 0.0355(9) Uani 1 1 d . . . . .
N14A N 0.62533(18) 0.15232(18) 0.66075(18) 0.0352(9) Uani 1 1 d . . . . .
N15A N 0.62886(19) 0.1491(2) 0.57786(19) 0.0398(10) Uani 1 1 d . . . . .
H15A H 0.591067 0.157342 0.572901 0.048 Uiso 1 1 calc R U . . .
N16A N 0.54830(19) 0.15988(19) 0.48812(19) 0.0368(9) Uani 1 1 d . . . . .
C17V C 0.4456(2) 0.1732(2) 0.4431(2) 0.0335(10) Uani 1 1 d . . . . .
N18A N 0.30080(18) 0.20901(18) 0.37110(18) 0.0332(9) Uani 1 1 d . . . . .
H18A H 0.310809 0.211305 0.343520 0.040 Uiso 1 1 calc R U . . .
N19A N 0.24625(17) 0.22564(18) 0.37776(18) 0.0328(9) Uani 1 1 d . . . . .
H19A H 0.237780 0.229918 0.408213 0.039 Uiso 1 1 calc R U . . .
N20A N 0.15428(18) 0.27564(17) 0.40145(17) 0.0306(9) Uani 1 1 d . . . . .
N21A N 0.11286(17) 0.30569(17) 0.41960(19) 0.0326(9) Uani 1 1 d . . . . .
N22A N 0.04985(17) 0.37010(17) 0.47095(18) 0.0320(9) Uani 1 1 d . . . . .
N23A N 0.10009(17) 0.37679(17) 0.57103(18) 0.0315(9) Uani 1 1 d . . . . .
N24A N 0.13318(17) 0.37576(17) 0.62008(18) 0.0313(9) Uani 1 1 d . . . . .
N25A N 0.21224(17) 0.38475(18) 0.71880(19) 0.0330(9) Uani 1 1 d . . . . .
H25A H 0.222224 0.377715 0.688468 0.040 Uiso 1 1 calc R U . . .
N26A N 0.25311(18) 0.38002(19) 0.76703(19) 0.0346(9) Uani 1 1 d . . . . .
H26A H 0.239915 0.378257 0.793220 0.041 Uiso 1 1 calc R U . . .
C27V C 0.4136(2) 0.3592(2) 0.8189(2) 0.0321(10) Uani 1 1 d . . . . .
N28A N 0.51323(17) 0.33592(17) 0.85489(18) 0.0313(9) Uani 1 1 d . . . . .
N29A N 0.61606(17) 0.31123(18) 0.83756(18) 0.0327(9) Uani 1 1 d . . . . .
H29A H 0.582021 0.318655 0.817051 0.039 Uiso 1 1 calc R U . . .
N30A N 0.64753(16) 0.30766(17) 0.76661(18) 0.0305(8) Uani 1 1 d . . . . .
N31A N 0.66864(17) 0.30299(18) 0.68930(19) 0.0337(9) Uani 1 1 d . . . . .
N32A N 0.62225(18) 0.30904(18) 0.58990(19) 0.0343(9) Uani 1 1 d . . . . .
H32B H 0.603557 0.312282 0.614186 0.041 Uiso 1 1 calc R U . . .
N33A N 0.53068(17) 0.32516(17) 0.53784(18) 0.0300(8) Uani 1 1 d . . . . .
N34A N 0.43616(17) 0.34408(17) 0.48970(17) 0.0292(8) Uani 1 1 d . . . . .
N35A N 0.32673(17) 0.39231(17) 0.49122(17) 0.0294(8) Uani 1 1 d . . . . .
H35A H 0.356691 0.395022 0.522566 0.035 Uiso 1 1 calc R U . . .
N36A N 0.27625(17) 0.43462(17) 0.55289(17) 0.0277(8) Uani 1 1 d . . . . .
N37A N 0.23919(16) 0.47951(18) 0.62476(17) 0.0295(8) Uani 1 1 d . . . . .
H37A H 0.272506 0.470819 0.644789 0.035 Uiso 1 1 calc R U . . .
N38A N 0.29216(17) 0.51504(17) 0.73697(17) 0.0277(8) Uani 1 1 d . . . . .
N39A N 0.41552(18) 0.50844(19) 0.77774(18) 0.0344(9) Uani 1 1 d . . . . .
H39A H 0.399776 0.515983 0.747982 0.041 Uiso 1 1 calc R U . . .
N40A N 0.47156(17) 0.49771(17) 0.69878(17) 0.0285(8) Uani 1 1 d . . . . .
N41A N 0.41662(17) 0.52748(17) 0.61350(18) 0.0306(8) Uani 1 1 d . . . . .
H41A H 0.402955 0.529043 0.640533 0.037 Uiso 1 1 calc R U . . .
N42A N 0.33732(17) 0.59387(17) 0.64873(18) 0.0304(9) Uani 1 1 d . . . . .
N43A N 0.3499(2) 0.64155(18) 0.77142(19) 0.0354(9) Uani 1 1 d . . . . .
O1A O 0.1478(2) -0.0540(2) 0.3530(2) 0.0643(12) Uani 1 1 d . . . . .
O2A O 0.1502(2) -0.0552(2) 0.4313(2) 0.0676(13) Uani 1 1 d . . . . .
O3A O 0.10342(18) 0.09590(17) 0.63650(19) 0.0485(9) Uani 1 1 d . . . . .
O4A O 0.3635(2) -0.0119(2) 0.4877(2) 0.0656(13) Uani 1 1 d . . . . .
O5A O 0.07028(16) 0.16718(16) 0.47322(18) 0.0472(9) Uani 1 1 d . . . . .
O6A O 0.19672(19) 0.2389(2) 0.80247(19) 0.0546(10) Uani 1 1 d . . . . .
O7A O 0.61877(17) 0.15586(18) 0.87264(17) 0.0471(9) Uani 1 1 d . . . . .
O8A O 0.70261(18) 0.1364(2) 0.5360(2) 0.0573(11) Uani 1 1 d . . . . .
O9A O 0.32734(15) 0.18281(15) 0.44419(15) 0.0355(8) Uani 1 1 d . . . . .
O10A O 0.21171(16) 0.22170(16) 0.28817(16) 0.0394(8) Uani 1 1 d . . . . .
O11A O 0.14176(15) 0.41326(17) 0.76216(16) 0.0419(9) Uani 1 1 d . . . . .
O12A O 0.33302(17) 0.3829(2) 0.73691(18) 0.0499(10) Uani 1 1 d . . . . .
O13A O 0.65438(15) 0.29781(16) 0.91953(16) 0.0400(8) Uani 1 1 d . . . . .
O14A O 0.71397(17) 0.2896(2) 0.57452(18) 0.0509(10) Uani 1 1 d . . . . .
O15A O 0.29545(16) 0.35259(15) 0.39248(15) 0.0373(8) Uani 1 1 d . . . . .
O16A O 0.15400(14) 0.52099(15) 0.63488(15) 0.0338(7) Uani 1 1 d . . . . .
O17A O 0.49401(16) 0.47063(17) 0.82027(16) 0.0404(8) Uani 1 1 d . . . . .
O18A O 0.38636(15) 0.53900(15) 0.53023(15) 0.0353(8) Uani 1 1 d . . . . .
O19A O 0.39774(16) 0.62896(18) 0.76308(16) 0.0438(9) Uani 1 1 d . . . . .
O20A O 0.34251(17) 0.65078(16) 0.81661(16) 0.0434(8) Uani 1 1 d . . . . .
C1B C 0.2971(3) 0.2118(2) 0.8167(2) 0.0419(12) Uani 1 1 d . . . . .
C2B C 0.2947(3) 0.1975(3) 0.8601(3) 0.0464(13) Uani 1 1 d . . . . .
H2B H 0.259827 0.202043 0.871902 0.056 Uiso 1 1 calc R U . . .
C3B C 0.3441(3) 0.1769(3) 0.8849(3) 0.0449(13) Uani 1 1 d . . . . .
C4B C 0.3958(3) 0.1733(2) 0.8670(2) 0.0406(12) Uani 1 1 d . . . . .
C5B C 0.4493(3) 0.1518(3) 0.8887(3) 0.0462(13) Uani 1 1 d . . . . .
H5B H 0.451542 0.138524 0.916853 0.055 Uiso 1 1 calc R U . . .
C6B C 0.4969(3) 0.1500(3) 0.8701(2) 0.0447(13) Uani 1 1 d . . . . .
H6B H 0.533122 0.136127 0.885120 0.054 Uiso 1 1 calc R U . . .
C7B C 0.4916(2) 0.1697(2) 0.8268(2) 0.0373(11) Uani 1 1 d . . . . .
C8B C 0.3936(2) 0.1901(2) 0.8234(2) 0.0379(11) Uani 1 1 d . . . . .
C9B C 0.6375(2) 0.1529(2) 0.7919(2) 0.0377(11) Uani 1 1 d . . . . .
C10B C 0.6974(2) 0.1401(2) 0.8131(2) 0.0417(12) Uani 1 1 d . . . . .
H10B H 0.711728 0.138388 0.848992 0.050 Uiso 1 1 calc R U . . .
C11B C 0.7338(3) 0.1304(3) 0.7815(3) 0.0471(13) Uani 1 1 d . . . . .
C12B C 0.7109(2) 0.1329(2) 0.7271(2) 0.0407(12) Uani 1 1 d . . . . .
C13B C 0.7428(2) 0.1214(2) 0.6895(2) 0.0433(13) Uani 1 1 d . . . . .
H13B H 0.782793 0.110829 0.699078 0.052 Uiso 1 1 calc R U . . .
C14B C 0.7173(2) 0.1253(3) 0.6392(3) 0.0432(12) Uani 1 1 d . . . . .
H14B H 0.738551 0.117080 0.612984 0.052 Uiso 1 1 calc R U . . .
C15B C 0.6575(2) 0.1423(2) 0.6268(2) 0.0368(11) Uani 1 1 d . . . . .
C16B C 0.6504(2) 0.1472(2) 0.7105(2) 0.0370(11) Uani 1 1 d . . . . .
C17B C 0.6040(2) 0.1530(2) 0.4867(2) 0.0398(12) Uani 1 1 d . . . . .
C18B C 0.6251(2) 0.1544(3) 0.4443(2) 0.0431(12) Uani 1 1 d . . . . .
H18B H 0.666233 0.148789 0.445905 0.052 Uiso 1 1 calc R U . . .
C19B C 0.5852(2) 0.1638(3) 0.4011(3) 0.0437(12) Uani 1 1 d . . . . .
C20B C 0.5223(2) 0.1690(2) 0.3981(2) 0.0347(11) Uani 1 1 d . . . . .
C21B C 0.4767(2) 0.1755(2) 0.3533(2) 0.0367(11) Uani 1 1 d . . . . .
H21B H 0.487208 0.177527 0.323228 0.044 Uiso 1 1 calc R U . . .
C22B C 0.4172(2) 0.1791(2) 0.3530(2) 0.0329(10) Uani 1 1 d . . . . .
C23B C 0.4012(2) 0.1798(2) 0.3989(2) 0.0299(10) Uani 1 1 d . . . . .
C24B C 0.5066(2) 0.1668(2) 0.4437(2) 0.0333(10) Uani 1 1 d . . . . .
C25B C 0.1552(2) 0.2653(2) 0.3505(2) 0.0307(10) Uani 1 1 d . . . . .
C26B C 0.1125(2) 0.2824(2) 0.3125(2) 0.0339(10) Uani 1 1 d . . . . .
H26B H 0.113302 0.273127 0.275309 0.041 Uiso 1 1 calc R U . . .
C27B C 0.0696(2) 0.3131(2) 0.3312(2) 0.0354(11) Uani 1 1 d . . . . .
H27B H 0.039378 0.325353 0.307156 0.042 Uiso 1 1 calc R U . . .
C28B C 0.0715(2) 0.3254(2) 0.3856(2) 0.0319(10) Uani 1 1 d . . . . .
C29B C 0.0322(2) 0.3618(2) 0.4162(2) 0.0319(10) Uani 1 1 d . . . . .
C30B C -0.0160(2) 0.3862(2) 0.3947(2) 0.0364(11) Uani 1 1 d . . . . .
H30B H -0.028381 0.381047 0.356007 0.044 Uiso 1 1 calc R U . . .
C31B C -0.0463(2) 0.4186(2) 0.4306(2) 0.0372(11) Uani 1 1 d . . . . .
H31B H -0.080349 0.435022 0.416113 0.045 Uiso 1 1 calc R U . . .
C32B C -0.0274(2) 0.4272(2) 0.4879(2) 0.0346(11) Uani 1 1 d . . . . .
H32C H -0.047722 0.449754 0.512796 0.042 Uiso 1 1 calc R U . . .
C33B C 0.0219(2) 0.4018(2) 0.5073(2) 0.0311(10) Uani 1 1 d . . . . .
C34B C 0.0509(2) 0.4045(2) 0.5661(2) 0.0308(10) Uani 1 1 d . . . . .
C35B C 0.0321(2) 0.4323(2) 0.6127(2) 0.0338(11) Uani 1 1 d . . . . .
H35B H -0.002235 0.452214 0.609608 0.041 Uiso 1 1 calc R U . . .
C36B C 0.0648(2) 0.4299(2) 0.6636(2) 0.0343(11) Uani 1 1 d . . . . .
H36B H 0.052755 0.446724 0.696267 0.041 Uiso 1 1 calc R U . . .
C37B C 0.1165(2) 0.4019(2) 0.6656(2) 0.0319(10) Uani 1 1 d . . . . .
C38B C 0.3554(2) 0.3687(2) 0.8212(2) 0.0304(10) Uani 1 1 d . . . . .
C39B C 0.3395(2) 0.3674(2) 0.8670(2) 0.0316(10) Uani 1 1 d . . . . .
C40B C 0.3813(2) 0.3549(2) 0.9083(2) 0.0344(10) Uani 1 1 d . . . . .
H40B H 0.370440 0.353856 0.938572 0.041 Uiso 1 1 calc R U . . .
C41B C 0.4403(2) 0.3438(2) 0.9053(2) 0.0326(10) Uani 1 1 d . . . . .
C42B C 0.4853(2) 0.3289(2) 0.9455(2) 0.0365(11) Uani 1 1 d . . . . .
C43B C 0.5410(2) 0.3187(2) 0.9397(2) 0.0347(11) Uani 1 1 d . . . . .
H43B H 0.571467 0.309073 0.966135 0.042 Uiso 1 1 calc R U . . .
C44B C 0.5527(2) 0.3227(2) 0.8940(2) 0.0326(10) Uani 1 1 d . . . . .
C45B C 0.4569(2) 0.3464(2) 0.8611(2) 0.0288(10) Uani 1 1 d . . . . .
C46B C 0.6631(2) 0.3035(2) 0.8152(2) 0.0318(10) Uani 1 1 d . . . . .
C47B C 0.7227(2) 0.2920(2) 0.8427(2) 0.0372(11) Uani 1 1 d . . . . .
H47B H 0.733206 0.291703 0.879163 0.045 Uiso 1 1 calc R U . . .
C48B C 0.7630(2) 0.2817(2) 0.8150(2) 0.0401(12) Uani 1 1 d . . . . .
H48B H 0.802473 0.273438 0.831898 0.048 Uiso 1 1 calc R U . . .
C49B C 0.7474(2) 0.2830(2) 0.7606(2) 0.0374(11) Uani 1 1 d . . . . .
C50B C 0.7844(2) 0.2701(2) 0.7264(2) 0.0395(12) Uani 1 1 d . . . . .
C51B C 0.7634(2) 0.2738(2) 0.6747(3) 0.0416(12) Uani 1 1 d . . . . .
H51B H 0.787105 0.264765 0.650531 0.050 Uiso 1 1 calc R U . . .
C52B C 0.7050(2) 0.2918(2) 0.6593(2) 0.0374(11) Uani 1 1 d . . . . .
C53B C 0.6885(2) 0.2983(2) 0.7391(2) 0.0331(10) Uani 1 1 d . . . . .
C54B C 0.5882(2) 0.3168(2) 0.5415(2) 0.0325(10) Uani 1 1 d . . . . .
C55B C 0.6147(2) 0.3170(2) 0.5015(2) 0.0371(11) Uani 1 1 d . . . . .
H55B H 0.656970 0.312585 0.507105 0.045 Uiso 1 1 calc R U . . .
C56B C 0.5789(2) 0.3235(2) 0.4557(2) 0.0388(11) Uani 1 1 d . . . . .
H56B H 0.595350 0.322742 0.427768 0.047 Uiso 1 1 calc R U . . .
C57B C 0.5166(2) 0.3316(2) 0.4488(2) 0.0322(10) Uani 1 1 d . . . . .
C58B C 0.4759(2) 0.3375(2) 0.4002(2) 0.0334(10) Uani 1 1 d . . . . .
C59B C 0.4164(2) 0.3468(2) 0.3984(2) 0.0348(11) Uani 1 1 d . . . . .
H59B H 0.387454 0.350337 0.366582 0.042 Uiso 1 1 calc R U . . .
C60B C 0.3999(2) 0.3509(2) 0.4444(2) 0.0308(10) Uani 1 1 d . . . . .
C61B C 0.4949(2) 0.3335(2) 0.4911(2) 0.0288(10) Uani 1 1 d . . . . .
C62B C 0.2747(2) 0.4167(2) 0.4990(2) 0.0284(10) Uani 1 1 d . . . . .
C63B C 0.2273(2) 0.4243(2) 0.4560(2) 0.0321(10) Uani 1 1 d . . . . .
H63B H 0.227222 0.411283 0.417907 0.038 Uiso 1 1 calc R U . . .
C64B C 0.1810(2) 0.4517(2) 0.4720(2) 0.0321(10) Uani 1 1 d . . . . .
H64B H 0.148459 0.458088 0.444270 0.038 Uiso 1 1 calc R U . . .
C65B C 0.1806(2) 0.4698(2) 0.5267(2) 0.0302(10) Uani 1 1 d . . . . .
H65B H 0.147839 0.487477 0.537054 0.036 Uiso 1 1 calc R U . . .
C66B C 0.2308(2) 0.4611(2) 0.5669(2) 0.0277(9) Uani 1 1 d . . . . .
O1W O 0.02470(15) 0.26249(16) 0.47354(16) 0.0402(8) Uani 1 1 d . . . . .
H1WA H 0.042812 0.234795 0.475711 0.060 Uiso 1 1 d R U . . .
H1WB H -0.006038 0.254035 0.442581 0.060 Uiso 1 1 d R U . . .
O2W O 0.17709(15) 0.29386(15) 0.52699(16) 0.0350(7) Uani 1 1 d . . . . .
H2WA H 0.202882 0.315182 0.561325 0.052 Uiso 1 1 d R U . . .
H2WB H 0.200642 0.281782 0.508335 0.052 Uiso 1 1 d R U . . .
C1C C -0.1217(3) 0.5544(3) 0.6992(2) 0.0408(12) Uani 1 1 d . . . . .
F1C F -0.14578(15) 0.59549(15) 0.68378(16) 0.0529(8) Uani 1 1 d . . . . .
F2C F -0.16491(16) 0.50484(16) 0.66974(19) 0.0611(10) Uani 1 1 d . . . . .
F3C F -0.11170(18) 0.57524(17) 0.75524(17) 0.0609(9) Uani 1 1 d . . . . .
O1C O -0.06828(16) 0.52034(17) 0.62494(16) 0.0426(9) Uani 1 1 d . . . . .
O2C O -0.00826(16) 0.60089(17) 0.71987(17) 0.0448(9) Uani 1 1 d . . . . .
O3C O -0.02901(17) 0.50033(16) 0.70822(16) 0.0415(8) Uani 1 1 d . . . . .
S1C S -0.04854(6) 0.54333(6) 0.68670(6) 0.0356(3) Uani 1 1 d . . . . .
C2C C -0.0828(3) 0.1359(3) 0.3219(3) 0.0622(18) Uani 1 1 d . . . . .
F4C F -0.0851(2) 0.09123(19) 0.2723(2) 0.0903(14) Uani 1 1 d . . . . .
F5C F -0.1319(2) 0.1224(2) 0.3316(2) 0.0848(13) Uani 1 1 d . . . . .
F6C F -0.0320(2) 0.14076(18) 0.3642(2) 0.0827(13) Uani 1 1 d . . . . .
O4C O -0.07888(19) 0.24959(18) 0.37353(18) 0.0527(10) Uani 1 1 d . . . . .
O5C O -0.0275(3) 0.2135(2) 0.3056(3) 0.0856(16) Uani 1 1 d . . . . .
O6C O -0.1411(2) 0.1932(2) 0.26940(19) 0.0620(12) Uani 1 1 d . . . . .
S2C S -0.08192(7) 0.20633(7) 0.31706(7) 0.0487(3) Uani 1 1 d . . . . .
C1M C 0.42694(19) 0.2791(2) 0.6176(2) 0.0282(9) Uani 1 1 d . . . . .
H1M H 0.435011 0.253719 0.581802 0.034 Uiso 1 1 calc R U . . .
C2M C 0.47735(19) 0.2791(2) 0.6708(2) 0.0306(10) Uani 1 1 d . . . . .
H2M H 0.472789 0.307818 0.707447 0.037 Uiso 1 1 calc R U . . .
C3M C 0.4708(2) 0.2159(2) 0.6650(2) 0.0319(10) Uani 1 1 d . . . . .
H3M H 0.481092 0.189052 0.631003 0.038 Uiso 1 1 calc R U . . .
C4M C 0.4033(2) 0.1916(2) 0.6548(2) 0.0330(10) Uani 1 1 d . . . . .
H4M H 0.399067 0.148635 0.646236 0.040 Uiso 1 1 calc R U . . .
C5M C 0.3584(2) 0.1957(2) 0.6018(2) 0.0332(10) Uani 1 1 d . . . . .
H5M H 0.367034 0.169771 0.566479 0.040 Uiso 1 1 calc R U . . .
C6M C 0.4283(2) 0.3422(2) 0.6246(2) 0.0324(10) Uani 1 1 d . . . . .
H6MA H 0.413930 0.365643 0.656394 0.039 Uiso 1 1 calc R U . . .
H6MB H 0.472280 0.361626 0.636052 0.039 Uiso 1 1 calc R U . . .
O1M O 0.36577(14) 0.25590(14) 0.61096(15) 0.0312(7) Uani 1 1 d . . . . .
O2M O 0.53623(15) 0.29815(18) 0.66998(17) 0.0438(9) Uani 1 1 d . . . . .
H2MA H 0.565696 0.301141 0.699579 0.066 Uiso 1 1 calc R U . . .
O3M O 0.51336(15) 0.21601(16) 0.71638(15) 0.0386(8) Uani 1 1 d . . . . .
H3MA H 0.542173 0.198592 0.708945 0.058 Uiso 1 1 calc R U . . .
O4M O 0.38517(15) 0.22316(16) 0.70200(15) 0.0381(8) Uani 1 1 d . . . . .
H4MA H 0.415876 0.233409 0.733472 0.057 Uiso 1 1 calc R U . . .
O5M O 0.29562(15) 0.17723(16) 0.59268(16) 0.0401(8) Uani 1 1 d . . . . .
H5MA H 0.293013 0.184017 0.624658 0.060 Uiso 1 1 calc R U . . .
O6M O 0.38980(14) 0.34330(15) 0.57286(15) 0.0335(7) Uani 1 1 d . . . . .
H6M H 0.410684 0.340232 0.551980 0.050 Uiso 1 1 calc R U . . .
O3W O 0.2678(2) 0.3222(2) 0.6253(2) 0.0628(11) Uani 1 1 d . . . . .
H3W H 0.284465 0.320716 0.656868 0.094 Uiso 1 1 calc R U . . .
C3W C 0.2880(7) 0.3772(7) 0.6328(6) 0.136(4) Uiso 1 1 d . . . . .
O4W O 0.27421(15) 0.26900(16) 0.49938(15) 0.0389(8) Uani 1 1 d . . . . .
H4WA H 0.306095 0.296606 0.522652 0.058 Uiso 1 1 d R U . . .
H4WB H 0.290375 0.241016 0.482372 0.058 Uiso 1 1 d R U . . .
C1_15 C 0.6656(6) 0.1744(6) 0.3640(5) 0.039(3) Uiso 0.455(14) 1 d D . P A 2
C2_15 C 0.6721(4) 0.1870(6) 0.3169(4) 0.047(4) Uiso 0.455(14) 1 d D . P A 2
C4_15 C 0.7381(5) 0.1825(8) 0.3186(7) 0.057(4) Uiso 0.455(14) 1 d D . P A 2
C3_15 C 0.6226(6) 0.1497(6) 0.2565(5) 0.064(5) Uiso 0.455(14) 1 d D . P A 2
CL1R_16 Cl 0.63792(9) 0.53871(8) 0.92073(7) 0.0697(5) Uani 1 1 d D . . . .
CL2R_16 Cl 0.66344(7) 0.45024(7) 0.96055(7) 0.0610(4) Uani 1 1 d D . . . .
CL3R_16 Cl 0.55571(7) 0.50282(8) 0.96739(6) 0.0567(4) Uani 1 1 d D . . . .
C1R_16 C 0.60440(10) 0.48007(11) 0.92773(12) 0.0480(13) Uani 1 1 d D . . . .
H1R_16 H 0.578025 0.447793 0.887724 0.058 Uiso 1 1 calc R U . . .
CL1R_17 Cl 0.74807(8) 0.21254(8) 0.99883(8) 0.0652(4) Uani 1 1 d D . . . .
CL2R_17 Cl 0.63287(9) 0.17524(9) 1.00710(8) 0.0725(5) Uani 1 1 d D . . . .
CL3R_17 Cl 0.68772(8) 0.30114(8) 1.06196(7) 0.0671(4) Uani 1 1 d D . . . .
C1R_17 C 0.67651(10) 0.23085(8) 1.00327(12) 0.0559(15) Uani 1 1 d D . . . .
H1_17 H 0.651581 0.232619 0.966624 0.067 Uiso 1 1 calc R U . . .
CL1R_18 Cl 0.67275(19) 0.01524(16) 0.98295(18) 0.1430(13) Uani 1 1 d D . . . .
CL2R_18 Cl 0.78892(14) 0.02211(11) 0.96667(12) 0.1095(8) Uani 1 1 d D . . . .
CL3R_18 Cl 0.68220(16) 0.04911(12) 0.89725(11) 0.1151(10) Uani 1 1 d D . . . .
C1R_18 C 0.72195(14) 0.0532(2) 0.96570(14) 0.104(3) Uani 1 1 d D . . . .
H2_18 H 0.735363 0.096239 0.995830 0.125 Uiso 1 1 calc R U . . .
CL1R_20 Cl 0.01844(7) 0.41657(10) 0.77791(10) 0.0769(6) Uani 1 1 d D . . . .
CL2R_20 Cl -0.11682(7) 0.39160(8) 0.74797(8) 0.0610(4) Uani 1 1 d D . . . .
CL3R_20 Cl -0.03433(10) 0.48133(14) 0.86187(9) 0.1052(9) Uani 1 1 d D . . . .
C1R_20 C -0.04704(8) 0.44614(11) 0.78761(10) 0.0595(17) Uani 1 1 d D . . . .
H3_20 H -0.051735 0.477041 0.773572 0.071 Uiso 1 1 calc R U . . .
CL1R_22 Cl 0.47017(14) 0.08486(13) 0.53918(15) 0.0556(7) Uani 0.5 1 d D . P . .
CL2R_22 Cl 0.46849(18) -0.0151(3) 0.43488(17) 0.097(2) Uani 0.5 1 d D . P . .
CL3R_22 Cl 0.5085(2) -0.0214(3) 0.5431(3) 0.103(2) Uani 0.5 1 d D . P . .
C1R_22 C 0.5064(3) 0.02559(16) 0.51075(15) 0.046(3) Uani 0.5 1 d D . P . .
H1X_22 H 0.551009 0.038161 0.516414 0.055 Uiso 0.5 1 d R U P . .
O1_1 O -0.07207(16) 0.09083(16) 0.46248(16) 0.0473(9) Uani 1 1 d D . . . .
C1_1 C -0.0892(2) 0.1255(2) 0.50962(18) 0.0512(14) Uani 1 1 d D . . . .
C2_1 C -0.14746(18) 0.14831(19) 0.4900(2) 0.0508(14) Uani 1 1 d D . . . .
C3_1 C -0.2020(2) 0.0972(2) 0.4441(3) 0.0603(17) Uani 1 1 d D . . . .
C4_1 C -0.1625(3) 0.1871(3) 0.5423(2) 0.0561(15) Uani 1 1 d D . . . .
O1_2 O 0.43422(16) 0.02255(18) 0.70139(17) 0.0484(9) Uani 1 1 d D . . . .
C1_2 C 0.48882(18) 0.0079(3) 0.6905(2) 0.0486(14) Uani 1 1 d D . . . .
C2_2 C 0.53652(19) 0.0068(2) 0.7428(2) 0.0532(14) Uani 1 1 d D . . . .
C3_2 C 0.5946(2) -0.0094(3) 0.7303(3) 0.0562(15) Uani 1 1 d D . . . .
C4_2 C 0.5094(3) -0.0342(3) 0.7607(3) 0.0548(15) Uani 1 1 d D . . . .
O1_3 O 0.13295(18) 0.0957(2) 0.29394(18) 0.0583(11) Uani 1 1 d D . . . .
C1_3 C 0.0734(2) 0.1065(3) 0.2692(2) 0.0631(18) Uani 1 1 d D . . . .
C2_3 C 0.0651(4) 0.1004(4) 0.2101(2) 0.090(3) Uani 1 1 d D . . . .
C3_3 C 0.0022(4) 0.1140(5) 0.1844(4) 0.114(4) Uani 1 1 d D . . . .
C4_3 C 0.0745(6) 0.0401(4) 0.1715(4) 0.125(4) Uani 1 1 d D . . . .
O1_4 O 0.34750(19) 0.1561(2) 0.92415(19) 0.0585(11) Uani 1 1 d D . . . .
C1_4 C 0.2952(2) 0.1520(3) 0.9395(3) 0.0690(19) Uani 1 1 d D . . . .
C2_4 C 0.3033(2) 0.1180(3) 0.9742(3) 0.0692(19) Uani 1 1 d D . . . .
C3_4 C 0.3627(3) 0.1465(4) 1.0286(3) 0.086(2) Uani 1 1 d D . . . .
C4_4 C 0.2466(3) 0.1139(4) 0.9899(3) 0.078(2) Uani 1 1 d D . . . .
O1_5 O 0.79278(18) 0.1180(2) 0.79591(17) 0.0585(11) Uani 1 1 d D . . . .
C1_5 C 0.8195(3) 0.1147(3) 0.8485(2) 0.071(2) Uani 1 1 d D . . . .
C2_5 C 0.8489(4) 0.1752(3) 0.9005(3) 0.099(3) Uani 1 1 d D . . . .
C3_5 C 0.8970(4) 0.2102(6) 0.8925(6) 0.136(5) Uani 1 1 d D . . . .
C4_5 C 0.8782(6) 0.1684(7) 0.9550(4) 0.137(5) Uani 1 1 d D . . . .
O1_6 O 0.59894(17) 0.1679(2) 0.35781(19) 0.0575(11) Uani 1 1 d D . . . .
C1_6 C 0.6543(3) 0.1491(5) 0.3516(4) 0.041(3) Uiso 0.545(14) 1 d D . P A 1
C2_6 C 0.6651(5) 0.1602(5) 0.3052(4) 0.062(4) Uiso 0.545(14) 1 d D . P A 1
C3_6 C 0.7275(5) 0.1460(8) 0.3017(7) 0.083(5) Uiso 0.545(14) 1 d D . P A 1
C4_6 C 0.6646(6) 0.2250(5) 0.3200(6) 0.069(4) Uiso 0.545(14) 1 d D . P A 1
O1_7 O 0.36993(15) 0.18200(16) 0.30812(12) 0.0369(8) Uani 1 1 d D . . . .
C1_7 C 0.37537(18) 0.1652(2) 0.25396(13) 0.0401(12) Uani 1 1 d D . . . .
C2_7 C 0.31127(18) 0.1551(3) 0.20916(18) 0.0526(15) Uani 1 1 d D . . . .
C3_7 C 0.3170(4) 0.1455(4) 0.1527(2) 0.081(2) Uani 1 1 d D . . . .
C4_7 C 0.2652(3) 0.1048(3) 0.2011(3) 0.0695(19) Uani 1 1 d D . . . .
O1_8 O 0.28155(15) 0.37817(16) 0.86700(14) 0.0377(8) Uani 1 1 d D . . . .
C1_8 C 0.25987(18) 0.3747(3) 0.9084(2) 0.0441(13) Uani 1 1 d D . . . .
C2_8 C 0.19319(19) 0.3839(2) 0.8947(2) 0.0511(14) Uani 1 1 d D . . . .
C3_8 C 0.1643(4) 0.3674(4) 0.9301(4) 0.086(3) Uani 1 1 d D . . . .
C4_8 C 0.1883(3) 0.4465(2) 0.9033(3) 0.0579(16) Uani 1 1 d D . . . .
O1_9 O 0.46680(16) 0.32390(18) 0.98588(15) 0.0437(9) Uani 1 1 d D . . . .
C1_9 C 0.5056(2) 0.3026(3) 1.0223(2) 0.0476(14) Uani 1 1 d D . . . .
C2_9 C 0.4694(2) 0.2892(3) 1.0540(2) 0.0613(18) Uani 1 1 d D . . . .
C3_9 C 0.4536(5) 0.3457(3) 1.0923(3) 0.096(3) Uani 1 1 d D . . . .
C4_9 C 0.5064(3) 0.2595(3) 1.0882(3) 0.0583(16) Uani 1 1 d D . . . .
O1_10 O 0.83877(15) 0.25310(18) 0.74689(17) 0.0468(9) Uani 1 1 d D . . . .
C1_10 C 0.8749(2) 0.2344(3) 0.7121(2) 0.0536(15) Uani 1 1 d D . . . .
C2_10 C 0.9325(2) 0.2161(2) 0.7411(2) 0.0555(16) Uani 1 1 d D . . . .
C3_10 C 0.9713(3) 0.2671(3) 0.8006(3) 0.074(2) Uani 1 1 d D . . . .
C4_10 C 0.9700(3) 0.1961(4) 0.7026(3) 0.074(2) Uani 1 1 d D . . . .
O1_11 O 0.49833(16) 0.33302(17) 0.35917(14) 0.0415(8) Uani 1 1 d D . . . .
C1_11 C 0.45838(19) 0.3375(2) 0.31024(16) 0.0424(12) Uani 1 1 d D . . . .
C2_11 C 0.4922(2) 0.3309(2) 0.26989(18) 0.0473(13) Uani 1 1 d D . . . .
C3_11 C 0.5093(4) 0.2703(2) 0.2471(3) 0.0687(19) Uani 1 1 d D . . . .
C4_11 C 0.4531(3) 0.3430(3) 0.2208(3) 0.0649(18) Uani 1 1 d D . . . .
O1_12 O 0.19362(14) 0.56732(16) 0.84784(16) 0.0405(8) Uani 1 1 d D . . . .
C1_12 C 0.13252(17) 0.5787(3) 0.8307(2) 0.0463(13) Uani 1 1 d D . . . .
C2_12 C 0.1092(3) 0.5953(4) 0.8796(2) 0.076(2) Uani 1 1 d D . . . .
C3_12 C 0.1539(4) 0.6485(6) 0.9343(4) 0.157(7) Uani 1 1 d D . . . .
C4_12 C 0.0462(3) 0.6129(5) 0.8636(4) 0.096(3) Uani 1 1 d D . . . .
O1_13 O 0.65074(14) 0.45786(16) 0.72694(14) 0.0376(8) Uani 1 1 d D . . . .
C1_13 C 0.68390(16) 0.4562(2) 0.77941(17) 0.0400(12) Uani 1 1 d D . . . .
C2_13 C 0.75169(16) 0.4541(2) 0.7876(2) 0.0425(12) Uani 1 1 d D . . . .
C3_13 C 0.7842(3) 0.5076(3) 0.7881(3) 0.0601(17) Uani 1 1 d D . . . .
C4_13 C 0.7851(2) 0.4509(3) 0.8436(2) 0.0499(14) Uani 1 1 d D . . . .
O1_14 O 0.19115(16) 0.62811(17) 0.53581(14) 0.0429(9) Uani 1 1 d D . . . .
C1_14 C 0.1902(2) 0.6226(2) 0.48214(16) 0.0411(12) Uani 1 1 d D . . . .
C2_14 C 0.1314(2) 0.6400(2) 0.45401(18) 0.0485(14) Uani 1 1 d D . . . .
C3_14 C 0.1305(3) 0.6385(3) 0.3980(2) 0.0498(14) Uani 1 1 d D . . . .
C4_14 C 0.1239(4) 0.6999(2) 0.4952(3) 0.069(2) Uani 1 1 d D . . . .
C1R_25 C 0.13392(9) 0.79265(10) 0.83995(10) 0.0590(16) Uani 1 1 d D . . . .
H4_25 H 0.121676 0.813547 0.815330 0.071 Uiso 1 1 calc R U . . .
CL2R_25 Cl 0.09023(10) 0.71903(7) 0.79828(8) 0.0734(5) Uani 1 1 d D . . . .
CL3R_25 Cl 0.21495(8) 0.79495(10) 0.85925(8) 0.0765(5) Uani 1 1 d D . . . .
CL1R_25 Cl 0.11682(9) 0.83164(9) 0.90220(8) 0.0715(5) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 O2W 1.895(3) . ?
CU1 N22A 1.930(4) . ?
CU1 N21A 1.961(4) . ?
CU1 N23A 1.982(4) . ?
CU1 O1W 2.251(3) . ?
C1A C2A 1.350(8) . ?
C1A C9A 1.421(8) . ?
C1A N1A 1.482(7) . ?
C2A C3A 1.403(8) . ?
C2A H2A 0.8200 . ?
C3A C4A 1.360(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.403(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.421(8) . ?
C5A C9A 1.425(7) . ?
C6A O1_1 1.347(6) . ?
C6A C7A 1.366(8) . ?
C7A C8A 1.388(7) . ?
C7A H7A 0.9500 . ?
C8A N2A 1.331(7) . ?
C8A C10A 1.509(8) . ?
C9A N2A 1.368(7) . ?
C10A O3A 1.219(7) . ?
C10A N3A 1.350(7) . ?
C11A C12A 1.383(8) . ?
C11A N3A 1.394(7) . ?
C11A C19A 1.440(8) . ?
C12A C13A 1.402(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.363(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.413(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.410(8) . ?
C15A C19A 1.416(7) . ?
C16A C17A 1.366(8) . ?
C16A O1_2 1.369(6) . ?
C17A C18A 1.424(7) . ?
C17A H17A 0.9500 . ?
C18A N4A 1.313(7) . ?
C18A C20A 1.505(8) . ?
C19A N4A 1.364(7) . ?
C20A O4A 1.215(7) . ?
C20A N5A 1.357(7) . ?
C21A C22A 1.366(8) . ?
C21A N5A 1.409(7) . ?
C21A C29A 1.430(7) . ?
C22A C23A 1.413(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.363(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.411(9) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.416(8) . ?
C25A C26A 1.425(8) . ?
C26A C27A 1.356(9) . ?
C26A O1_3 1.370(7) . ?
C27A C28A 1.397(8) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.334(6) . ?
C28A C30A 1.480(8) . ?
C29A N6A 1.352(7) . ?
C30A O5A 1.239(6) . ?
C30A N7A 1.339(7) . ?
C31A N8A 1.341(6) . ?
C31A N7A 1.391(7) . ?
C31A C32A 1.407(7) . ?
C32A C33A 1.368(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.386(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.413(7) . ?
C34A H34A 0.9500 . ?
C35A N8A 1.313(7) . ?
C35A N9A 1.415(7) . ?
C36A O6A 1.219(7) . ?
C36A N9A 1.351(7) . ?
C36A C1B 1.512(8) . ?
C37A O7A 1.225(6) . ?
C37A N12A 1.375(6) . ?
C37A C9B 1.488(8) . ?
C38A O8A 1.208(6) . ?
C38A N15A 1.380(7) . ?
C38A C17B 1.512(7) . ?
C39A O9A 1.226(6) . ?
C39A N18A 1.364(6) . ?
C39A C23B 1.504(6) . ?
C40A O10A 1.218(6) . ?
C40A N19A 1.351(6) . ?
C40A C25B 1.511(7) . ?
C41A O11A 1.218(6) . ?
C41A N25A 1.349(6) . ?
C41A C37B 1.506(6) . ?
C42A O12A 1.227(6) . ?
C42A N26A 1.346(6) . ?
C42A C38B 1.504(6) . ?
C43A O13A 1.221(6) . ?
C43A N29A 1.364(6) . ?
C43A C44B 1.512(7) . ?
C44A O14A 1.221(6) . ?
C44A N32A 1.375(6) . ?
C44A C52B 1.502(7) . ?
C45A O15A 1.221(6) . ?
C45A N35A 1.364(6) . ?
C45A C60B 1.507(6) . ?
C46A O16A 1.230(5) . ?
C46A N37A 1.349(6) . ?
C46A C47A 1.512(7) . ?
C47A N38A 1.332(6) . ?
C47A C48A 1.401(7) . ?
C48A C49A 1.378(7) . ?
C48A H48A 0.9500 . ?
C49A O1_12 1.358(6) . ?
C49A C50A 1.406(7) . ?
C50A C55A 1.412(7) . ?
C50A C51A 1.428(7) . ?
C51A C52A 1.374(7) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.391(8) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.384(7) . ?
C53A H53A 0.9500 . ?
C54A N39A 1.397(6) . ?
C54A C55A 1.438(6) . ?
C55A N38A 1.361(6) . ?
C56A O17A 1.226(6) . ?
C56A N39A 1.364(6) . ?
C56A C57A 1.510(7) . ?
C57A N40A 1.318(6) . ?
C57A C58A 1.409(6) . ?
C58A C59A 1.370(7) . ?
C58A H58A 0.9500 . ?
C59A O1_13 1.346(5) . ?
C59A C60A 1.423(7) . ?
C60A C61A 1.407(7) . ?
C60A C65A 1.433(6) . ?
C61A C62A 1.363(7) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.413(6) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.386(7) . ?
C63A H63A 0.9500 . ?
C64A N41A 1.400(6) . ?
C64A C65A 1.431(6) . ?
C65A N40A 1.373(6) . ?
C66A O18A 1.214(6) . ?
C66A N41A 1.365(6) . ?
C66A C67A 1.516(7) . ?
C67A N42A 1.313(6) . ?
C67A C68A 1.412(6) . ?
C68A C69A 1.377(7) . ?
C68A H68A 0.9500 . ?
C69A O1_14 1.357(5) . ?
C69A C70A 1.423(8) . ?
C70A C71A 1.409(7) . ?
C70A C75A 1.431(6) . ?
C71A C72A 1.363(8) . ?
C71A H71A 0.9500 . ?
C72A C73A 1.399(8) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.364(7) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.413(7) . ?
C74A N43A 1.481(6) . ?
C75A N42A 1.377(6) . ?
N1A O2A 1.209(7) . ?
N1A O1A 1.222(6) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N10A C1B 1.329(7) . ?
N10A C8B 1.348(7) . ?
N11A C7B 1.313(6) . ?
N11A C8B 1.378(7) . ?
N12A C7B 1.388(7) . ?
N12A H12B 0.8800 . ?
N13A C9B 1.322(6) . ?
N13A C16B 1.358(7) . ?
N14A C15B 1.317(7) . ?
N14A C16B 1.359(6) . ?
N15A C15B 1.373(6) . ?
N15A H15A 0.8800 . ?
N16A C17B 1.307(6) . ?
N16A C24B 1.364(6) . ?
C17V C23B 1.380(7) . ?
C17V C24B 1.410(7) . ?
N18A N19A 1.378(5) . ?
N18A H18A 0.8800 . ?
N19A H19A 0.8800 . ?
N20A C25B 1.313(6) . ?
N20A N21A 1.330(5) . ?
N21A C28B 1.366(6) . ?
N22A C29B 1.335(6) . ?
N22A C33B 1.349(6) . ?
N23A N24A 1.321(5) . ?
N23A C34B 1.351(6) . ?
N24A C37B 1.329(6) . ?
N25A N26A 1.403(5) . ?
N25A H25A 0.8800 . ?
N26A H26A 0.8800 . ?
C27V C38B 1.384(6) . ?
C27V C45B 1.418(6) . ?
N28A C44B 1.331(6) . ?
N28A C45B 1.380(6) . ?
N29A C46B 1.387(6) . ?
N29A H29A 0.8800 . ?
N30A C46B 1.310(6) . ?
N30A C53B 1.354(6) . ?
N31A C52B 1.310(6) . ?
N31A C53B 1.345(6) . ?
N32A C54B 1.399(6) . ?
N32A H32B 0.8800 . ?
N33A C54B 1.322(6) . ?
N33A C61B 1.382(6) . ?
N34A C60B 1.332(6) . ?
N34A C61B 1.376(6) . ?
N35A C62B 1.401(6) . ?
N35A H35A 0.8800 . ?
N36A C66B 1.333(6) . ?
N36A C62B 1.334(6) . ?
N37A C66B 1.390(6) . ?
N37A H37A 0.8800 . ?
N39A H39A 0.8800 . ?
N41A H41A 0.8800 . ?
N43A O19A 1.219(5) . ?
N43A O20A 1.228(6) . ?
C1B C2B 1.393(8) . ?
C2B C3B 1.365(8) . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.363(7) . ?
C3B C4B 1.415(8) . ?
C4B C8B 1.414(7) . ?
C4B C5B 1.414(8) . ?
C5B C6B 1.342(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.442(7) . ?
C6B H6B 0.9500 . ?
C9B C10B 1.415(7) . ?
C10B C11B 1.343(8) . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.369(6) . ?
C11B C12B 1.440(8) . ?
C12B C13B 1.390(8) . ?
C12B C16B 1.425(7) . ?
C13B C14B 1.356(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.430(6) . ?
C14B H14B 0.9500 . ?
C17B C18B 1.407(8) . ?
C18B C19B 1.359(8) . ?
C18B H18B 0.9500 . ?
C19B O1_6 1.362(7) . ?
C19B C20B 1.433(7) . ?
C20B C21B 1.404(7) . ?
C20B C24B 1.426(7) . ?
C21B C22B 1.368(7) . ?
C21B H21B 0.9500 . ?
C22B O1_7 1.380(6) . ?
C22B C23B 1.414(7) . ?
C25B C26B 1.406(6) . ?
C26B C27B 1.371(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.369(7) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.504(7) . ?
C29B C30B 1.372(6) . ?
C30B C31B 1.387(7) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.396(7) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.387(6) . ?
C32B H32C 0.9500 . ?
C33B C34B 1.496(7) . ?
C34B C35B 1.388(7) . ?
C35B C36B 1.378(7) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.401(6) . ?
C36B H36B 0.9500 . ?
C38B C39B 1.425(7) . ?
C39B O1_8 1.369(5) . ?
C39B C40B 1.384(7) . ?
C40B C41B 1.412(7) . ?
C40B H40B 0.9500 . ?
C41B C45B 1.407(7) . ?
C41B C42B 1.434(6) . ?
C42B O1_9 1.356(6) . ?
C42B C43B 1.359(7) . ?
C43B C44B 1.403(7) . ?
C43B H43B 0.9500 . ?
C46B C47B 1.436(6) . ?
C47B C48B 1.343(7) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.428(7) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.408(7) . ?
C49B C53B 1.428(6) . ?
C50B O1_10 1.359(5) . ?
C50B C51B 1.381(8) . ?
C51B C52B 1.422(7) . ?
C51B H51B 0.9500 . ?
C54B C55B 1.417(7) . ?
C55B C56B 1.336(7) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.413(7) . ?
C56B H56B 0.9500 . ?
C57B C61B 1.386(7) . ?
C57B C58B 1.426(7) . ?
C58B O1_11 1.345(6) . ?
C58B C59B 1.382(7) . ?
C59B C60B 1.393(7) . ?
C59B H59B 0.9500 . ?
C62B C63B 1.404(6) . ?
C63B C64B 1.378(7) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.370(7) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.407(6) . ?
C65B H65B 0.9500 . ?
O1W H1WA 0.8399 . ?
O1W H1WB 0.8400 . ?
O2W H2WA 0.8398 . ?
O2W H2WB 0.8401 . ?
C1C F2C 1.312(7) . ?
C1C F3C 1.325(7) . ?
C1C F1C 1.348(6) . ?
C1C S1C 1.829(5) . ?
O1C S1C 1.430(4) . ?
O2C S1C 1.420(4) . ?
O3C S1C 1.460(3) . ?
C2C F5C 1.304(8) . ?
C2C F6C 1.304(7) . ?
C2C F4C 1.328(9) . ?
C2C S2C 1.837(6) . ?
O4C S2C 1.440(5) . ?
O5C S2C 1.405(6) . ?
O6C S2C 1.448(4) . ?
C1M O1M 1.423(5) . ?
C1M C6M 1.518(6) . ?
C1M C2M 1.534(6) . ?
C1M H1M 1.0000 . ?
C2M O2M 1.426(5) . ?
C2M C3M 1.529(6) . ?
C2M H2M 1.0000 . ?
C3M O3M 1.425(5) . ?
C3M C4M 1.534(7) . ?
C3M H3M 1.0000 . ?
C4M O4M 1.406(6) . ?
C4M C5M 1.527(6) . ?
C4M H4M 1.0000 . ?
C5M O5M 1.403(6) . ?
C5M O1M 1.424(6) . ?
C5M H5M 1.0000 . ?
C6M O6M 1.416(5) . ?
C6M H6MA 0.9900 . ?
C6M H6MB 0.9900 . ?
O2M H2MA 0.8400 . ?
O3M H3MA 0.8400 . ?
O4M H4MA 0.8400 . ?
O5M H5MA 0.8400 . ?
O6M H6M 0.8400 . ?
O3W C3W 1.352(15) . ?
O3W H3W 0.8400 . ?
O4W H4WA 0.8400 . ?
O4W H4WB 0.8401 . ?
C1_15 O1_6 1.477(12) . ?
C1_15 C2_15 1.5032(11) . ?
C2_15 C3_15 1.5101(14) . ?
C2_15 C4_15 1.5101(11) . ?
CL1R_16 C1R_16 1.7505(11) . ?
CL2R_16 C1R_16 1.7511(11) . ?
CL3R_16 C1R_16 1.7507(11) . ?
C1R_16 H1R_16 1.0000 . ?
CL1R_17 C1R_17 1.7507(11) . ?
CL2R_17 C1R_17 1.7508(11) . ?
CL3R_17 C1R_17 1.7505(13) . ?
C1R_17 H1_17 1.0000 . ?
CL1R_18 C1R_18 1.7500(11) . ?
CL2R_18 C1R_18 1.7498(11) . ?
CL3R_18 C1R_18 1.7502(12) . ?
C1R_18 H2_18 1.0000 . ?
CL1R_20 C1R_20 1.7497(11) . ?
CL2R_20 C1R_20 1.7499(14) . ?
CL3R_20 C1R_20 1.7499(12) . ?
C1R_20 H3_20 1.0000 . ?
CL1R_22 C1R_22 1.7500(12) . ?
CL1R_22 CL3R_22 2.364(8) 2_656 ?
CL2R_22 CL3R_22 0.879(6) 2_656 ?
CL2R_22 C1R_22 1.550(9) 2_656 ?
CL2R_22 C1R_22 1.7500(14) . ?
CL3R_22 CL2R_22 0.879(6) 2_656 ?
CL3R_22 C1R_22 1.356(8) 2_656 ?
CL3R_22 C1R_22 1.7500(11) . ?
CL3R_22 CL1R_22 2.364(8) 2_656 ?
C1R_22 C1R_22 1.145(7) 2_656 ?
C1R_22 CL3R_22 1.356(8) 2_656 ?
C1R_22 CL2R_22 1.550(9) 2_656 ?
C1R_22 H1X_22 1.0001 . ?
O1_1 C1_1 1.4077(11) . ?
C1_1 C2_1 1.5030(11) . ?
C2_1 C4_1 1.5102(12) . ?
C2_1 C3_1 1.5102(14) . ?
O1_2 C1_2 1.4076(11) . ?
C1_2 C2_2 1.5035(12) . ?
C2_2 C3_2 1.5103(11) . ?
C2_2 C4_2 1.5106(11) . ?
O1_3 C1_3 1.4075(11) . ?
C1_3 C2_3 1.5034(11) . ?
C2_3 C4_3 1.5101(12) . ?
C2_3 C3_3 1.5102(11) . ?
O1_4 C1_4 1.4076(11) . ?
C1_4 C2_4 1.5039(11) . ?
C2_4 C3_4 1.5101(14) . ?
C2_4 C4_4 1.5102(11) . ?
O1_5 C1_5 1.4078(11) . ?
C1_5 C2_5 1.5031(14) . ?
C2_5 C3_5 1.5104(11) . ?
C2_5 C4_5 1.5105(11) . ?
O1_6 C1_6 1.4077(11) . ?
C1_6 C2_6 1.5032(11) . ?
C2_6 C4_6 1.5102(11) . ?
C2_6 C3_6 1.5102(11) . ?
O1_7 C1_7 1.4077(11) . ?
C1_7 C2_7 1.5037(12) . ?
C2_7 C3_7 1.5104(11) . ?
C2_7 C4_7 1.5104(12) . ?
O1_8 C1_8 1.4079(11) . ?
C1_8 C2_8 1.5038(11) . ?
C2_8 C4_8 1.5103(11) . ?
C2_8 C3_8 1.5105(11) . ?
O1_9 C1_9 1.4083(11) . ?
C1_9 C2_9 1.5033(11) . ?
C2_9 C3_9 1.5102(12) . ?
C2_9 C4_9 1.5105(11) . ?
O1_10 C1_10 1.4080(11) . ?
C1_10 C2_10 1.5035(11) . ?
C2_10 C3_10 1.5104(14) . ?
C2_10 C4_10 1.5107(11) . ?
O1_11 C1_11 1.4080(11) . ?
C1_11 C2_11 1.5034(11) . ?
C2_11 C3_11 1.5101(11) . ?
C2_11 C4_11 1.5106(11) . ?
O1_12 C1_12 1.4082(11) . ?
C1_12 C2_12 1.5033(11) . ?
C2_12 C3_12 1.5097(14) . ?
C2_12 C4_12 1.5102(11) . ?
O1_13 C1_13 1.4080(11) . ?
C1_13 C2_13 1.5035(11) . ?
C2_13 C3_13 1.5107(11) . ?
C2_13 C4_13 1.5107(11) . ?
O1_14 C1_14 1.4076(11) . ?
C1_14 C2_14 1.5037(11) . ?
C2_14 C4_14 1.5101(12) . ?
C2_14 C3_14 1.5103(11) . ?
C1R_25 CL3R_25 1.7503(11) . ?
C1R_25 CL1R_25 1.7506(12) . ?
C1R_25 CL2R_25 1.7507(14) . ?
C1R_25 H4_25 1.0000 . ?

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
O2W CU1 N22A 174.04(16) . . ?
O2W CU1 N21A 100.93(15) . . ?
N22A CU1 N21A 80.10(16) . . ?
O2W CU1 N23A 97.37(15) . . ?
N22A CU1 N23A 80.47(16) . . ?
N21A CU1 N23A 158.03(15) . . ?
O2W CU1 O1W 102.20(13) . . ?
N22A CU1 O1W 83.29(14) . . ?
N21A CU1 O1W 101.01(15) . . ?
N23A CU1 O1W 86.78(15) . . ?
C2A C1A C9A 122.6(5) . . ?
C2A C1A N1A 115.5(5) . . ?
C9A C1A N1A 121.9(5) . . ?
C1A C2A C3A 120.3(6) . . ?
C1A C2A H2A 119.9 . . ?
C3A C2A H2A 119.9 . . ?
C4A C3A C2A 119.6(6) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3A C4A C5A 121.1(5) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A C6A 122.0(5) . . ?
C4A C5A C9A 120.2(5) . . ?
C6A C5A C9A 117.8(5) . . ?
O1_1 C6A C7A 123.8(5) . . ?
O1_1 C6A C5A 116.5(5) . . ?
C7A C6A C5A 119.7(5) . . ?
C6A C7A C8A 117.7(5) . . ?
C6A C7A H7A 121.1 . . ?
C8A C7A H7A 121.1 . . ?
N2A C8A C7A 126.2(5) . . ?
N2A C8A C10A 116.2(5) . . ?
C7A C8A C10A 117.5(5) . . ?
N2A C9A C1A 121.9(5) . . ?
N2A C9A C5A 122.0(5) . . ?
C1A C9A C5A 116.1(5) . . ?
O3A C10A N3A 126.1(5) . . ?
O3A C10A C8A 121.5(5) . . ?
N3A C10A C8A 112.4(5) . . ?
C12A C11A N3A 126.5(5) . . ?
C12A C11A C19A 119.1(5) . . ?
N3A C11A C19A 114.3(5) . . ?
C11A C12A C13A 119.8(5) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C14A C13A C12A 122.7(6) . . ?
C14A C13A H13A 118.7 . . ?
C12A C13A H13A 118.7 . . ?
C13A C14A C15A 119.2(5) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 124.0(5) . . ?
C16A C15A C19A 116.3(5) . . ?
C14A C15A C19A 119.7(5) . . ?
C17A C16A O1_2 124.3(5) . . ?
C17A C16A C15A 120.9(5) . . ?
O1_2 C16A C15A 114.8(5) . . ?
C16A C17A C18A 117.5(5) . . ?
C16A C17A H17A 121.2 . . ?
C18A C17A H17A 121.2 . . ?
N4A C18A C17A 124.4(5) . . ?
N4A C18A C20A 117.5(5) . . ?
C17A C18A C20A 118.1(5) . . ?
N4A C19A C15A 123.7(5) . . ?
N4A C19A C11A 116.7(5) . . ?
C15A C19A C11A 119.5(5) . . ?
O4A C20A N5A 125.0(6) . . ?
O4A C20A C18A 121.8(5) . . ?
N5A C20A C18A 113.3(5) . . ?
C22A C21A N5A 125.1(5) . . ?
C22A C21A C29A 119.4(5) . . ?
N5A C21A C29A 115.5(5) . . ?
C21A C22A C23A 119.6(5) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C24A C23A C22A 122.4(6) . . ?
C24A C23A H23A 118.8 . . ?
C22A C23A H23A 118.8 . . ?
C23A C24A C25A 119.1(6) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C24A C25A C29A 119.3(5) . . ?
C24A C25A C26A 123.5(5) . . ?
C29A C25A C26A 117.1(5) . . ?
C27A C26A O1_3 126.3(5) . . ?
C27A C26A C25A 119.6(5) . . ?
O1_3 C26A C25A 114.1(5) . . ?
C26A C27A C28A 118.6(5) . . ?
C26A C27A H27A 120.7 . . ?
C28A C27A H27A 120.7 . . ?
N6A C28A C27A 124.3(5) . . ?
N6A C28A C30A 116.6(5) . . ?
C27A C28A C30A 119.1(5) . . ?
N6A C29A C25A 122.9(5) . . ?
N6A C29A C21A 117.3(5) . . ?
C25A C29A C21A 119.8(5) . . ?
O5A C30A N7A 123.8(5) . . ?
O5A C30A C28A 121.1(5) . . ?
N7A C30A C28A 115.1(4) . . ?
N8A C31A N7A 113.3(4) . . ?
N8A C31A C32A 122.1(5) . . ?
N7A C31A C32A 124.5(5) . . ?
C33A C32A C31A 118.1(5) . . ?
C33A C32A H32A 121.0 . . ?
C31A C32A H32A 121.0 . . ?
C32A C33A C34A 121.2(5) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A H33A 119.4 . . ?
C33A C34A C35A 115.7(6) . . ?
C33A C34A H34A 122.1 . . ?
C35A C34A H34A 122.1 . . ?
N8A C35A C34A 124.5(5) . . ?
N8A C35A N9A 113.1(4) . . ?
C34A C35A N9A 122.3(5) . . ?
O6A C36A N9A 125.9(5) . . ?
O6A C36A C1B 121.2(5) . . ?
N9A C36A C1B 112.9(5) . . ?
O7A C37A N12A 123.4(5) . . ?
O7A C37A C9B 120.1(5) . . ?
N12A C37A C9B 116.4(4) . . ?
O8A C38A N15A 124.9(5) . . ?
O8A C38A C17B 121.9(5) . . ?
N15A C38A C17B 113.2(4) . . ?
O9A C39A N18A 122.6(4) . . ?
O9A C39A C23B 121.7(4) . . ?
N18A C39A C23B 115.5(4) . . ?
O10A C40A N19A 124.3(4) . . ?
O10A C40A C25B 122.7(4) . . ?
N19A C40A C25B 112.9(4) . . ?
O11A C41A N25A 124.3(4) . . ?
O11A C41A C37B 122.9(4) . . ?
N25A C41A C37B 112.7(4) . . ?
O12A C42A N26A 122.1(4) . . ?
O12A C42A C38B 120.7(4) . . ?
N26A C42A C38B 117.2(4) . . ?
O13A C43A N29A 125.7(5) . . ?
O13A C43A C44B 122.2(5) . . ?
N29A C43A C44B 112.1(4) . . ?
O14A C44A N32A 125.4(5) . . ?
O14A C44A C52B 120.8(4) . . ?
N32A C44A C52B 113.8(4) . . ?
O15A C45A N35A 123.6(4) . . ?
O15A C45A C60B 120.1(4) . . ?
N35A C45A C60B 116.3(4) . . ?
O16A C46A N37A 125.4(4) . . ?
O16A C46A C47A 121.8(4) . . ?
N37A C46A C47A 112.8(4) . . ?
N38A C47A C48A 125.2(4) . . ?
N38A C47A C46A 115.5(4) . . ?
C48A C47A C46A 119.3(4) . . ?
C49A C48A C47A 117.5(4) . . ?
C49A C48A H48A 121.3 . . ?
C47A C48A H48A 121.3 . . ?
O1_12 C49A C48A 124.2(4) . . ?
O1_12 C49A C50A 116.2(4) . . ?
C48A C49A C50A 119.6(4) . . ?
C49A C50A C55A 118.2(4) . . ?
C49A C50A C51A 121.7(4) . . ?
C55A C50A C51A 120.0(4) . . ?
C52A C51A C50A 118.3(5) . . ?
C52A C51A H51A 120.8 . . ?
C50A C51A H51A 120.8 . . ?
C51A C52A C53A 122.6(5) . . ?
C51A C52A H52A 118.7 . . ?
C53A C52A H52A 118.7 . . ?
C54A C53A C52A 120.7(5) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C53A C54A N39A 123.8(4) . . ?
C53A C54A C55A 118.7(4) . . ?
N39A C54A C55A 117.5(4) . . ?
N38A C55A C50A 122.4(4) . . ?
N38A C55A C54A 118.0(4) . . ?
C50A C55A C54A 119.6(4) . . ?
O17A C56A N39A 123.6(4) . . ?
O17A C56A C57A 120.4(4) . . ?
N39A C56A C57A 116.1(4) . . ?
N40A C57A C58A 124.7(4) . . ?
N40A C57A C56A 120.3(4) . . ?
C58A C57A C56A 115.0(4) . . ?
C59A C58A C57A 119.2(4) . . ?
C59A C58A H58A 120.4 . . ?
C57A C58A H58A 120.4 . . ?
O1_13 C59A C58A 124.1(4) . . ?
O1_13 C59A C60A 116.6(4) . . ?
C58A C59A C60A 119.3(4) . . ?
C61A C60A C59A 123.3(4) . . ?
C61A C60A C65A 120.1(4) . . ?
C59A C60A C65A 116.5(4) . . ?
C62A C61A C60A 120.4(4) . . ?
C62A C61A H61A 119.8 . . ?
C60A C61A H61A 119.8 . . ?
C61A C62A C63A 121.1(4) . . ?
C61A C62A H62A 119.4 . . ?
C63A C62A H62A 119.4 . . ?
C64A C63A C62A 119.9(4) . . ?
C64A C63A H63A 120.1 . . ?
C62A C63A H63A 120.1 . . ?
C63A C64A N41A 124.0(4) . . ?
C63A C64A C65A 120.6(4) . . ?
N41A C64A C65A 115.3(4) . . ?
N40A C65A C64A 118.6(4) . . ?
N40A C65A C60A 123.5(4) . . ?
C64A C65A C60A 117.9(4) . . ?
O18A C66A N41A 126.3(4) . . ?
O18A C66A C67A 121.3(4) . . ?
N41A C66A C67A 112.4(4) . . ?
N42A C67A C68A 126.0(4) . . ?
N42A C67A C66A 117.6(4) . . ?
C68A C67A C66A 116.4(4) . . ?
C69A C68A C67A 116.4(5) . . ?
C69A C68A H68A 121.8 . . ?
C67A C68A H68A 121.8 . . ?
O1_14 C69A C68A 124.0(5) . . ?
O1_14 C69A C70A 115.3(4) . . ?
C68A C69A C70A 120.7(4) . . ?
C71A C70A C69A 122.0(4) . . ?
C71A C70A C75A 120.3(5) . . ?
C69A C70A C75A 117.6(4) . . ?
C72A C71A C70A 120.7(5) . . ?
C72A C71A H71A 119.6 . . ?
C70A C71A H71A 119.6 . . ?
C71A C72A C73A 119.7(5) . . ?
C71A C72A H72A 120.1 . . ?
C73A C72A H72A 120.1 . . ?
C74A C73A C72A 120.7(5) . . ?
C74A C73A H73A 119.6 . . ?
C72A C73A H73A 119.6 . . ?
C73A C74A C75A 122.1(5) . . ?
C73A C74A N43A 115.6(5) . . ?
C75A C74A N43A 122.3(4) . . ?
N42A C75A C74A 122.6(4) . . ?
N42A C75A C70A 121.0(5) . . ?
C74A C75A C70A 116.4(4) . . ?
O2A N1A O1A 123.2(5) . . ?
O2A N1A C1A 119.7(5) . . ?
O1A N1A C1A 117.1(5) . . ?
C8A N2A C9A 116.4(4) . . ?
C10A N3A C11A 128.5(5) . . ?
C10A N3A H3AA 115.7 . . ?
C11A N3A H3AA 115.7 . . ?
C18A N4A C19A 117.1(4) . . ?
C20A N5A C21A 128.4(5) . . ?
C20A N5A H5A 115.8 . . ?
C21A N5A H5A 115.8 . . ?
C28A N6A C29A 117.2(4) . . ?
C30A N7A C31A 129.4(4) . . ?
C30A N7A H7AA 115.3 . . ?
C31A N7A H7AA 115.3 . . ?
C35A N8A C31A 118.3(4) . . ?
C36A N9A C35A 127.2(5) . . ?
C36A N9A H9A 116.4 . . ?
C35A N9A H9A 116.4 . . ?
C1B N10A C8B 115.8(4) . . ?
C7B N11A C8B 118.1(4) . . ?
C37A N12A C7B 126.3(4) . . ?
C37A N12A H12B 116.8 . . ?
C7B N12A H12B 116.8 . . ?
C9B N13A C16B 117.1(4) . . ?
C15B N14A C16B 118.6(4) . . ?
C15B N15A C38A 129.1(4) . . ?
C15B N15A H15A 115.4 . . ?
C38A N15A H15A 115.4 . . ?
C17B N16A C24B 117.2(5) . . ?
C23B C17V C24B 121.4(5) . . ?
C39A N18A N19A 121.5(4) . . ?
C39A N18A H18A 119.3 . . ?
N19A N18A H18A 119.3 . . ?
C40A N19A N18A 115.9(4) . . ?
C40A N19A H19A 122.0 . . ?
N18A N19A H19A 122.0 . . ?
C25B N20A N21A 119.2(4) . . ?
N20A N21A C28B 120.5(4) . . ?
N20A N21A CU1 122.4(3) . . ?
C28B N21A CU1 117.0(3) . . ?
C29B N22A C33B 122.7(4) . . ?
C29B N22A CU1 119.1(3) . . ?
C33B N22A CU1 117.8(3) . . ?
N24A N23A C34B 122.2(4) . . ?
N24A N23A CU1 122.0(3) . . ?
C34B N23A CU1 115.2(3) . . ?
N23A N24A C37B 118.6(4) . . ?
C41A N25A N26A 117.7(4) . . ?
C41A N25A H25A 121.2 . . ?
N26A N25A H25A 121.2 . . ?
C42A N26A N25A 117.6(4) . . ?
C42A N26A H26A 121.2 . . ?
N25A N26A H26A 121.2 . . ?
C38B C27V C45B 120.1(4) . . ?
C44B N28A C45B 115.8(4) . . ?
C43A N29A C46B 131.0(4) . . ?
C43A N29A H29A 114.5 . . ?
C46B N29A H29A 114.5 . . ?
C46B N30A C53B 118.8(4) . . ?
C52B N31A C53B 117.8(4) . . ?
C44A N32A C54B 127.2(4) . . ?
C44A N32A H32B 116.4 . . ?
C54B N32A H32B 116.4 . . ?
C54B N33A C61B 116.7(4) . . ?
C60B N34A C61B 116.6(4) . . ?
C45A N35A C62B 126.5(4) . . ?
C45A N35A H35A 116.7 . . ?
C62B N35A H35A 116.7 . . ?
C66B N36A C62B 118.5(4) . . ?
C46A N37A C66B 130.5(4) . . ?
C46A N37A H37A 114.7 . . ?
C66B N37A H37A 114.7 . . ?
C47A N38A C55A 116.8(4) . . ?
C56A N39A C54A 125.9(4) . . ?
C56A N39A H39A 117.0 . . ?
C54A N39A H39A 117.0 . . ?
C57A N40A C65A 116.6(4) . . ?
C66A N41A C64A 127.2(4) . . ?
C66A N41A H41A 116.4 . . ?
C64A N41A H41A 116.4 . . ?
C67A N42A C75A 118.0(4) . . ?
O19A N43A O20A 123.2(4) . . ?
O19A N43A C74A 119.4(4) . . ?
O20A N43A C74A 117.4(4) . . ?
N10A C1B C2B 126.5(5) . . ?
N10A C1B C36A 115.7(5) . . ?
C2B C1B C36A 117.7(5) . . ?
C3B C2B C1B 117.8(5) . . ?
C3B C2B H2B 121.1 . . ?
C1B C2B H2B 121.1 . . ?
O1_4 C3B C2B 125.9(5) . . ?
O1_4 C3B C4B 115.5(5) . . ?
C2B C3B C4B 118.5(5) . . ?
C8B C4B C5B 117.2(5) . . ?
C8B C4B C3B 118.7(5) . . ?
C5B C4B C3B 124.1(5) . . ?
C6B C5B C4B 121.0(5) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C7B 118.1(5) . . ?
C5B C6B H6B 120.9 . . ?
C7B C6B H6B 120.9 . . ?
N11A C7B N12A 114.9(4) . . ?
N11A C7B C6B 123.3(5) . . ?
N12A C7B C6B 121.7(4) . . ?
N10A C8B N11A 115.1(4) . . ?
N10A C8B C4B 122.7(5) . . ?
N11A C8B C4B 122.2(5) . . ?
N13A C9B C10B 124.6(5) . . ?
N13A C9B C37A 119.1(4) . . ?
C10B C9B C37A 116.3(4) . . ?
C11B C10B C9B 119.0(5) . . ?
C11B C10B H10B 120.5 . . ?
C9B C10B H10B 120.5 . . ?
C10B C11B O1_5 126.3(5) . . ?
C10B C11B C12B 119.4(5) . . ?
O1_5 C11B C12B 114.2(5) . . ?
C13B C12B C16B 118.3(5) . . ?
C13B C12B C11B 124.9(5) . . ?
C16B C12B C11B 116.8(5) . . ?
C14B C13B C12B 120.4(4) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C13B C14B C15B 118.0(5) . . ?
C13B C14B H14B 121.0 . . ?
C15B C14B H14B 121.0 . . ?
N14A C15B N15A 114.5(4) . . ?
N14A C15B C14B 123.4(5) . . ?
N15A C15B C14B 122.2(5) . . ?
N13A C16B N14A 115.6(4) . . ?
N13A C16B C12B 123.1(4) . . ?
N14A C16B C12B 121.3(5) . . ?
N16A C17B C18B 125.3(5) . . ?
N16A C17B C38A 118.2(5) . . ?
C18B C17B C38A 116.5(4) . . ?
C19B C18B C17B 118.4(5) . . ?
C19B C18B H18B 120.8 . . ?
C17B C18B H18B 120.8 . . ?
C18B C19B O1_6 125.6(5) . . ?
C18B C19B C20B 119.5(5) . . ?
O1_6 C19B C20B 115.0(5) . . ?
C21B C20B C24B 119.8(4) . . ?
C21B C20B C19B 123.5(5) . . ?
C24B C20B C19B 116.7(5) . . ?
C22B C21B C20B 120.1(5) . . ?
C22B C21B H21B 119.9 . . ?
C20B C21B H21B 119.9 . . ?
C21B C22B O1_7 122.1(5) . . ?
C21B C22B C23B 121.3(4) . . ?
O1_7 C22B C23B 116.6(4) . . ?
C17V C23B C22B 118.9(4) . . ?
C17V C23B C39A 114.8(4) . . ?
C22B C23B C39A 126.3(4) . . ?
N16A C24B C17V 118.8(5) . . ?
N16A C24B C20B 122.8(4) . . ?
C17V C24B C20B 118.4(4) . . ?
N20A C25B C26B 123.0(4) . . ?
N20A C25B C40A 116.3(4) . . ?
C26B C25B C40A 120.7(5) . . ?
C27B C26B C25B 117.5(5) . . ?
C27B C26B H26B 121.2 . . ?
C25B C26B H26B 121.2 . . ?
C28B C27B C26B 118.1(4) . . ?
C28B C27B H27B 121.0 . . ?
C26B C27B H27B 121.0 . . ?
N21A C28B C27B 121.5(4) . . ?
N21A C28B C29B 111.6(4) . . ?
C27B C28B C29B 126.9(4) . . ?
N22A C29B C30B 120.2(5) . . ?
N22A C29B C28B 111.7(4) . . ?
C30B C29B C28B 128.0(5) . . ?
C29B C30B C31B 118.6(5) . . ?
C29B C30B H30B 120.7 . . ?
C31B C30B H30B 120.7 . . ?
C30B C31B C32B 120.8(4) . . ?
C30B C31B H31B 119.6 . . ?
C32B C31B H31B 119.6 . . ?
C33B C32B C31B 117.9(5) . . ?
C33B C32B H32C 121.0 . . ?
C31B C32B H32C 121.0 . . ?
N22A C33B C32B 119.7(4) . . ?
N22A C33B C34B 111.9(4) . . ?
C32B C33B C34B 128.4(4) . . ?
N23A C34B C35B 120.8(4) . . ?
N23A C34B C33B 112.9(4) . . ?
C35B C34B C33B 126.3(4) . . ?
C36B C35B C34B 117.8(4) . . ?
C36B C35B H35B 121.1 . . ?
C34B C35B H35B 121.1 . . ?
C35B C36B C37B 117.7(5) . . ?
C35B C36B H36B 121.1 . . ?
C37B C36B H36B 121.1 . . ?
N24A C37B C36B 122.9(4) . . ?
N24A C37B C41A 115.8(4) . . ?
C36B C37B C41A 121.3(4) . . ?
C27V C38B C39B 119.9(4) . . ?
C27V C38B C42A 114.1(4) . . ?
C39B C38B C42A 126.0(4) . . ?
O1_8 C39B C40B 122.8(4) . . ?
O1_8 C39B C38B 116.7(4) . . ?
C40B C39B C38B 120.5(4) . . ?
C39B C40B C41B 119.8(5) . . ?
C39B C40B H40B 120.1 . . ?
C41B C40B H40B 120.1 . . ?
C45B C41B C40B 120.1(4) . . ?
C45B C41B C42B 116.8(4) . . ?
C40B C41B C42B 123.1(5) . . ?
O1_9 C42B C43B 124.8(4) . . ?
O1_9 C42B C41B 115.4(4) . . ?
C43B C42B C41B 119.7(5) . . ?
C42B C43B C44B 118.7(4) . . ?
C42B C43B H43B 120.6 . . ?
C44B C43B H43B 120.6 . . ?
N28A C44B C43B 125.1(4) . . ?
N28A C44B C43A 115.7(4) . . ?
C43B C44B C43A 119.2(4) . . ?
N28A C45B C41B 123.8(4) . . ?
N28A C45B C27V 116.5(4) . . ?
C41B C45B C27V 119.6(4) . . ?
N30A C46B N29A 113.1(4) . . ?
N30A C46B C47B 123.8(4) . . ?
N29A C46B C47B 123.1(4) . . ?
C48B C47B C46B 117.5(5) . . ?
C48B C47B H47B 121.2 . . ?
C46B C47B H47B 121.2 . . ?
C47B C48B C49B 121.1(4) . . ?
C47B C48B H48B 119.4 . . ?
C49B C48B H48B 119.4 . . ?
C50B C49B C53B 117.5(5) . . ?
C50B C49B C48B 126.1(4) . . ?
C53B C49B C48B 116.4(4) . . ?
O1_10 C50B C51B 124.5(5) . . ?
O1_10 C50B C49B 115.9(4) . . ?
C51B C50B C49B 119.6(4) . . ?
C50B C51B C52B 117.4(5) . . ?
C50B C51B H51B 121.3 . . ?
C52B C51B H51B 121.3 . . ?
N31A C52B C51B 124.8(5) . . ?
N31A C52B C44A 116.9(4) . . ?
C51B C52B C44A 118.3(4) . . ?
N31A C53B N30A 115.0(4) . . ?
N31A C53B C49B 122.8(4) . . ?
N30A C53B C49B 122.2(4) . . ?
N33A C54B N32A 114.1(4) . . ?
N33A C54B C55B 124.0(4) . . ?
N32A C54B C55B 121.9(4) . . ?
C56B C55B C54B 118.5(4) . . ?
C56B C55B H55B 120.7 . . ?
C54B C55B H55B 120.7 . . ?
C55B C56B C57B 120.1(5) . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C61B C57B C56B 118.1(4) . . ?
C61B C57B C58B 119.4(4) . . ?
C56B C57B C58B 122.5(5) . . ?
O1_11 C58B C59B 125.1(4) . . ?
O1_11 C58B C57B 117.1(4) . . ?
C59B C58B C57B 117.8(4) . . ?
C58B C59B C60B 118.6(4) . . ?
C58B C59B H59B 120.7 . . ?
C60B C59B H59B 120.7 . . ?
N34A C60B C59B 125.2(4) . . ?
N34A C60B C45A 120.6(4) . . ?
C59B C60B C45A 114.2(4) . . ?
N34A C61B N33A 115.1(4) . . ?
N34A C61B C57B 122.4(4) . . ?
N33A C61B C57B 122.6(4) . . ?
N36A C62B N35A 112.4(4) . . ?
N36A C62B C63B 123.2(4) . . ?
N35A C62B C63B 124.3(4) . . ?
C64B C63B C62B 116.6(5) . . ?
C64B C63B H63B 121.7 . . ?
C62B C63B H63B 121.7 . . ?
C65B C64B C63B 121.8(4) . . ?
C65B C64B H64B 119.1 . . ?
C63B C64B H64B 119.1 . . ?
C64B C65B C66B 117.2(4) . . ?
C64B C65B H65B 121.4 . . ?
C66B C65B H65B 121.4 . . ?
N36A C66B N37A 112.8(4) . . ?
N36A C66B C65B 122.6(4) . . ?
N37A C66B C65B 124.6(4) . . ?
CU1 O1W H1WA 97.2 . . ?
CU1 O1W H1WB 117.9 . . ?
H1WA O1W H1WB 117.7 . . ?
CU1 O2W H2WA 117.2 . . ?
CU1 O2W H2WB 117.1 . . ?
H2WA O2W H2WB 102.8 . . ?
F2C C1C F3C 108.1(4) . . ?
F2C C1C F1C 108.0(4) . . ?
F3C C1C F1C 106.3(4) . . ?
F2C C1C S1C 112.4(4) . . ?
F3C C1C S1C 111.1(4) . . ?
F1C C1C S1C 110.8(4) . . ?
O2C S1C O1C 114.4(2) . . ?
O2C S1C O3C 114.7(2) . . ?
O1C S1C O3C 114.8(2) . . ?
O2C S1C C1C 105.1(2) . . ?
O1C S1C C1C 103.3(2) . . ?
O3C S1C C1C 102.3(2) . . ?
F5C C2C F6C 108.9(6) . . ?
F5C C2C F4C 107.8(6) . . ?
F6C C2C F4C 108.9(6) . . ?
F5C C2C S2C 110.9(5) . . ?
F6C C2C S2C 109.9(4) . . ?
F4C C2C S2C 110.4(5) . . ?
O5C S2C O4C 114.8(3) . . ?
O5C S2C O6C 115.4(4) . . ?
O4C S2C O6C 114.9(3) . . ?
O5C S2C C2C 103.6(3) . . ?
O4C S2C C2C 103.5(3) . . ?
O6C S2C C2C 102.3(3) . . ?
O1M C1M C6M 107.9(3) . . ?
O1M C1M C2M 110.6(4) . . ?
C6M C1M C2M 110.8(4) . . ?
O1M C1M H1M 109.2 . . ?
C6M C1M H1M 109.2 . . ?
C2M C1M H1M 109.2 . . ?
O2M C2M C3M 111.3(4) . . ?
O2M C2M C1M 105.4(4) . . ?
C3M C2M C1M 109.5(4) . . ?
O2M C2M H2M 110.2 . . ?
C3M C2M H2M 110.2 . . ?
C1M C2M H2M 110.2 . . ?
O3M C3M C2M 110.4(4) . . ?
O3M C3M C4M 109.1(4) . . ?
C2M C3M C4M 110.8(3) . . ?
O3M C3M H3M 108.8 . . ?
C2M C3M H3M 108.8 . . ?
C4M C3M H3M 108.8 . . ?
O4M C4M C5M 107.8(4) . . ?
O4M C4M C3M 114.1(4) . . ?
C5M C4M C3M 108.1(4) . . ?
O4M C4M H4M 108.9 . . ?
C5M C4M H4M 108.9 . . ?
C3M C4M H4M 108.9 . . ?
O5M C5M O1M 107.0(3) . . ?
O5M C5M C4M 110.4(4) . . ?
O1M C5M C4M 110.7(4) . . ?
O5M C5M H5M 109.6 . . ?
O1M C5M H5M 109.6 . . ?
C4M C5M H5M 109.6 . . ?
O6M C6M C1M 112.5(4) . . ?
O6M C6M H6MA 109.1 . . ?
C1M C6M H6MA 109.1 . . ?
O6M C6M H6MB 109.1 . . ?
C1M C6M H6MB 109.1 . . ?
H6MA C6M H6MB 107.8 . . ?
C1M O1M C5M 112.7(3) . . ?
C2M O2M H2MA 109.5 . . ?
C3M O3M H3MA 109.5 . . ?
C4M O4M H4MA 109.5 . . ?
C5M O5M H5MA 109.5 . . ?
C6M O6M H6M 109.5 . . ?
C3W O3W H3W 109.5 . . ?
H4WA O4W H4WB 101.8 . . ?
O1_6 C1_15 C2_15 109.6(7) . . ?
C1_15 C2_15 C3_15 115.8(10) . . ?
C1_15 C2_15 C4_15 107.4(9) . . ?
C3_15 C2_15 C4_15 112.4(11) . . ?
CL1R_16 C1R_16 CL3R_16 112.01(15) . . ?
CL1R_16 C1R_16 CL2R_16 110.30(14) . . ?
CL3R_16 C1R_16 CL2R_16 110.18(13) . . ?
CL1R_16 C1R_16 H1R_16 108.1 . . ?
CL3R_16 C1R_16 H1R_16 108.1 . . ?
CL2R_16 C1R_16 H1R_16 108.1 . . ?
CL3R_17 C1R_17 CL1R_17 111.89(15) . . ?
CL3R_17 C1R_17 CL2R_17 111.04(16) . . ?
CL1R_17 C1R_17 CL2R_17 110.73(16) . . ?
CL3R_17 C1R_17 H1_17 107.7 . . ?
CL1R_17 C1R_17 H1_17 107.7 . . ?
CL2R_17 C1R_17 H1_17 107.7 . . ?
CL2R_18 C1R_18 CL1R_18 109.2(3) . . ?
CL2R_18 C1R_18 CL3R_18 110.4(2) . . ?
CL1R_18 C1R_18 CL3R_18 110.7(2) . . ?
CL2R_18 C1R_18 H2_18 108.8 . . ?
CL1R_18 C1R_18 H2_18 108.8 . . ?
CL3R_18 C1R_18 H2_18 108.8 . . ?
CL1R_20 C1R_20 CL3R_20 109.71(19) . . ?
CL1R_20 C1R_20 CL2R_20 112.33(14) . . ?
CL3R_20 C1R_20 CL2R_20 110.27(17) . . ?
CL1R_20 C1R_20 H3_20 108.1 . . ?
CL3R_20 C1R_20 H3_20 108.1 . . ?
CL2R_20 C1R_20 H3_20 108.1 . . ?
C1R_22 CL1R_22 CL3R_22 34.58(19) . 2_656 ?
CL3R_22 CL2R_22 C1R_22 87.6(6) 2_656 2_656 ?
CL3R_22 CL2R_22 C1R_22 49.5(5) 2_656 . ?
C1R_22 CL2R_22 C1R_22 40.0(3) 2_656 . ?
CL2R_22 CL3R_22 C1R_22 100.9(6) 2_656 2_656 ?
CL2R_22 CL3R_22 C1R_22 62.2(6) 2_656 . ?
C1R_22 CL3R_22 C1R_22 40.9(3) 2_656 . ?
CL2R_22 CL3R_22 CL1R_22 117.9(5) 2_656 2_656 ?
C1R_22 CL3R_22 CL1R_22 47.1(2) 2_656 2_656 ?
C1R_22 CL3R_22 CL1R_22 80.4(3) . 2_656 ?
C1R_22 C1R_22 CL3R_22 88.4(4) 2_656 2_656 ?
C1R_22 C1R_22 CL2R_22 79.4(4) 2_656 2_656 ?
CL3R_22 C1R_22 CL2R_22 164.0(4) 2_656 2_656 ?
C1R_22 C1R_22 CL3R_22 50.8(4) 2_656 . ?
CL3R_22 C1R_22 CL3R_22 139.1(3) 2_656 . ?
CL2R_22 C1R_22 CL3R_22 30.1(2) 2_656 . ?
C1R_22 C1R_22 CL1R_22 136.4(7) 2_656 . ?
CL3R_22 C1R_22 CL1R_22 98.3(3) 2_656 . ?
CL2R_22 C1R_22 CL1R_22 97.6(3) 2_656 . ?
CL3R_22 C1R_22 CL1R_22 111.2(3) . . ?
C1R_22 C1R_22 CL2R_22 60.5(5) 2_656 . ?
CL3R_22 C1R_22 CL2R_22 29.6(3) 2_656 . ?
CL2R_22 C1R_22 CL2R_22 140.0(3) 2_656 . ?
CL3R_22 C1R_22 CL2R_22 110.6(4) . . ?
CL1R_22 C1R_22 CL2R_22 110.9(3) . . ?
C1R_22 C1R_22 H1X_22 109.0 2_656 . ?
CL3R_22 C1R_22 H1X_22 85.3 2_656 . ?
CL2R_22 C1R_22 H1X_22 88.9 2_656 . ?
CL3R_22 C1R_22 H1X_22 106.0 . . ?
CL1R_22 C1R_22 H1X_22 114.5 . . ?
CL2R_22 C1R_22 H1X_22 103.3 . . ?
C6A O1_1 C1_1 118.1(4) . . ?
O1_1 C1_1 C2_1 111.3(3) . . ?
C1_1 C2_1 C4_1 109.4(4) . . ?
C1_1 C2_1 C3_1 110.9(4) . . ?
C4_1 C2_1 C3_1 111.9(5) . . ?
C16A O1_2 C1_2 119.1(4) . . ?
O1_2 C1_2 C2_2 109.7(3) . . ?
C1_2 C2_2 C3_2 109.1(4) . . ?
C1_2 C2_2 C4_2 111.8(4) . . ?
C3_2 C2_2 C4_2 112.6(4) . . ?
C26A O1_3 C1_3 119.7(4) . . ?
O1_3 C1_3 C2_3 108.8(4) . . ?
C1_3 C2_3 C4_3 111.3(7) . . ?
C1_3 C2_3 C3_3 108.9(5) . . ?
C4_3 C2_3 C3_3 114.0(8) . . ?
C3B O1_4 C1_4 119.2(4) . . ?
O1_4 C1_4 C2_4 111.2(4) . . ?
C1_4 C2_4 C3_4 111.4(5) . . ?
C1_4 C2_4 C4_4 110.3(4) . . ?
C3_4 C2_4 C4_4 110.4(6) . . ?
C11B O1_5 C1_5 118.6(5) . . ?
O1_5 C1_5 C2_5 112.7(5) . . ?
C1_5 C2_5 C3_5 111.7(8) . . ?
C1_5 C2_5 C4_5 109.9(7) . . ?
C3_5 C2_5 C4_5 110.9(8) . . ?
C19B O1_6 C1_6 115.7(5) . . ?
C19B O1_6 C1_15 117.8(5) . . ?
O1_6 C1_6 C2_6 109.2(6) . . ?
C1_6 C2_6 C4_6 108.5(9) . . ?
C1_6 C2_6 C3_6 110.2(9) . . ?
C4_6 C2_6 C3_6 110.4(11) . . ?
C22B O1_7 C1_7 120.5(3) . . ?
O1_7 C1_7 C2_7 108.6(3) . . ?
C1_7 C2_7 C3_7 109.8(4) . . ?
C1_7 C2_7 C4_7 112.0(4) . . ?
C3_7 C2_7 C4_7 112.5(6) . . ?
C39B O1_8 C1_8 121.3(3) . . ?
O1_8 C1_8 C2_8 109.2(3) . . ?
C1_8 C2_8 C4_8 112.6(4) . . ?
C1_8 C2_8 C3_8 110.1(4) . . ?
C4_8 C2_8 C3_8 111.6(5) . . ?
C42B O1_9 C1_9 118.4(4) . . ?
O1_9 C1_9 C2_9 108.2(3) . . ?
C1_9 C2_9 C3_9 110.1(5) . . ?
C1_9 C2_9 C4_9 109.8(4) . . ?
C3_9 C2_9 C4_9 112.3(5) . . ?
C50B O1_10 C1_10 118.6(4) . . ?
O1_10 C1_10 C2_10 111.1(3) . . ?
C1_10 C2_10 C3_10 110.1(5) . . ?
C1_10 C2_10 C4_10 109.7(4) . . ?
C3_10 C2_10 C4_10 111.8(6) . . ?
C58B O1_11 C1_11 118.0(3) . . ?
O1_11 C1_11 C2_11 109.5(3) . . ?
C1_11 C2_11 C3_11 111.6(4) . . ?
C1_11 C2_11 C4_11 110.2(4) . . ?
C3_11 C2_11 C4_11 111.7(5) . . ?
C49A O1_12 C1_12 119.9(3) . . ?
O1_12 C1_12 C2_12 109.9(3) . . ?
C1_12 C2_12 C3_12 110.9(6) . . ?
C1_12 C2_12 C4_12 110.2(4) . . ?
C3_12 C2_12 C4_12 106.9(8) . . ?
C59A O1_13 C1_13 117.3(3) . . ?
O1_13 C1_13 C2_13 111.2(3) . . ?
C1_13 C2_13 C3_13 111.3(4) . . ?
C1_13 C2_13 C4_13 109.5(3) . . ?
C3_13 C2_13 C4_13 110.7(4) . . ?
C69A O1_14 C1_14 120.0(3) . . ?
O1_14 C1_14 C2_14 108.4(3) . . ?
C1_14 C2_14 C4_14 111.9(4) . . ?
C1_14 C2_14 C3_14 110.1(3) . . ?
C4_14 C2_14 C3_14 112.0(4) . . ?
CL3R_25 C1R_25 CL1R_25 110.45(16) . . ?
CL3R_25 C1R_25 CL2R_25 111.63(17) . . ?
CL1R_25 C1R_25 CL2R_25 111.72(16) . . ?
CL3R_25 C1R_25 H4_25 107.6 . . ?
CL1R_25 C1R_25 H4_25 107.6 . . ?
CL2R_25 C1R_25 H4_25 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9A C1A C2A C3A -1.2(8) . . . . ?
N1A C1A C2A C3A 177.1(5) . . . . ?
C1A C2A C3A C4A -0.9(9) . . . . ?
C2A C3A C4A C5A 2.5(9) . . . . ?
C3A C4A C5A C6A 176.6(5) . . . . ?
C3A C4A C5A C9A -2.2(8) . . . . ?
C4A C5A C6A O1_1 -0.8(7) . . . . ?
C9A C5A C6A O1_1 178.0(4) . . . . ?
C4A C5A C6A C7A 178.7(5) . . . . ?
C9A C5A C6A C7A -2.4(7) . . . . ?
O1_1 C6A C7A C8A -177.2(4) . . . . ?
C5A C6A C7A C8A 3.2(7) . . . . ?
C6A C7A C8A N2A -0.7(8) . . . . ?
C6A C7A C8A C10A 177.2(4) . . . . ?
C2A C1A C9A N2A -176.2(5) . . . . ?
N1A C1A C9A N2A 5.7(7) . . . . ?
C2A C1A C9A C5A 1.4(7) . . . . ?
N1A C1A C9A C5A -176.7(4) . . . . ?
C4A C5A C9A N2A 177.9(5) . . . . ?
C6A C5A C9A N2A -1.0(7) . . . . ?
C4A C5A C9A C1A 0.3(7) . . . . ?
C6A C5A C9A C1A -178.6(4) . . . . ?
N2A C8A C10A O3A -173.0(4) . . . . ?
C7A C8A C10A O3A 8.9(7) . . . . ?
N2A C8A C10A N3A 6.3(6) . . . . ?
C7A C8A C10A N3A -171.9(4) . . . . ?
N3A C11A C12A C13A 174.0(5) . . . . ?
C19A C11A C12A C13A -1.3(8) . . . . ?
C11A C12A C13A C14A -0.9(9) . . . . ?
C12A C13A C14A C15A 1.8(9) . . . . ?
C13A C14A C15A C16A -178.4(5) . . . . ?
C13A C14A C15A C19A -0.3(8) . . . . ?
C14A C15A C16A C17A 176.9(5) . . . . ?
C19A C15A C16A C17A -1.2(8) . . . . ?
C14A C15A C16A O1_2 -4.1(8) . . . . ?
C19A C15A C16A O1_2 177.8(4) . . . . ?
O1_2 C16A C17A C18A -176.5(5) . . . . ?
C15A C16A C17A C18A 2.4(8) . . . . ?
C16A C17A C18A N4A -1.8(8) . . . . ?
C16A C17A C18A C20A 177.3(5) . . . . ?
C16A C15A C19A N4A -0.8(8) . . . . ?
C14A C15A C19A N4A -178.9(5) . . . . ?
C16A C15A C19A C11A 176.3(5) . . . . ?
C14A C15A C19A C11A -1.9(8) . . . . ?
C12A C11A C19A N4A 180.0(5) . . . . ?
N3A C11A C19A N4A 4.1(7) . . . . ?
C12A C11A C19A C15A 2.7(7) . . . . ?
N3A C11A C19A C15A -173.1(4) . . . . ?
N4A C18A C20A O4A -156.4(6) . . . . ?
C17A C18A C20A O4A 24.4(9) . . . . ?
N4A C18A C20A N5A 24.0(7) . . . . ?
C17A C18A C20A N5A -155.2(5) . . . . ?
N5A C21A C22A C23A 177.5(5) . . . . ?
C29A C21A C22A C23A -3.2(8) . . . . ?
C21A C22A C23A C24A -1.2(9) . . . . ?
C22A C23A C24A C25A 2.6(9) . . . . ?
C23A C24A C25A C29A 0.6(8) . . . . ?
C23A C24A C25A C26A -179.7(5) . . . . ?
C24A C25A C26A C27A -178.6(5) . . . . ?
C29A C25A C26A C27A 1.1(7) . . . . ?
C24A C25A C26A O1_3 1.6(8) . . . . ?
C29A C25A C26A O1_3 -178.7(5) . . . . ?
O1_3 C26A C27A C28A -177.8(5) . . . . ?
C25A C26A C27A C28A 2.5(8) . . . . ?
C26A C27A C28A N6A -4.3(8) . . . . ?
C26A C27A C28A C30A 175.6(5) . . . . ?
C24A C25A C29A N6A 176.2(5) . . . . ?
C26A C25A C29A N6A -3.5(7) . . . . ?
C24A C25A C29A C21A -4.9(8) . . . . ?
C26A C25A C29A C21A 175.4(5) . . . . ?
C22A C21A C29A N6A -174.9(5) . . . . ?
N5A C21A C29A N6A 4.5(7) . . . . ?
C22A C21A C29A C25A 6.2(8) . . . . ?
N5A C21A C29A C25A -174.4(5) . . . . ?
N6A C28A C30A O5A -160.2(4) . . . . ?
C27A C28A C30A O5A 19.9(7) . . . . ?
N6A C28A C30A N7A 19.9(6) . . . . ?
C27A C28A C30A N7A -160.0(4) . . . . ?
N8A C31A C32A C33A -1.3(7) . . . . ?
N7A C31A C32A C33A 176.8(5) . . . . ?
C31A C32A C33A C34A -1.0(7) . . . . ?
C32A C33A C34A C35A 2.0(8) . . . . ?
C33A C34A C35A N8A -0.9(8) . . . . ?
C33A C34A C35A N9A 179.9(5) . . . . ?
O16A C46A C47A N38A -170.9(4) . . . . ?
N37A C46A C47A N38A 10.9(6) . . . . ?
O16A C46A C47A C48A 10.2(7) . . . . ?
N37A C46A C47A C48A -168.0(4) . . . . ?
N38A C47A C48A C49A -4.6(7) . . . . ?
C46A C47A C48A C49A 174.2(4) . . . . ?
C47A C48A C49A O1_12 -177.5(4) . . . . ?
C47A C48A C49A C50A 2.0(7) . . . . ?
O1_12 C49A C50A C55A -178.2(4) . . . . ?
C48A C49A C50A C55A 2.2(7) . . . . ?
O1_12 C49A C50A C51A -0.2(7) . . . . ?
C48A C49A C50A C51A -179.7(5) . . . . ?
C49A C50A C51A C52A -176.7(5) . . . . ?
C55A C50A C51A C52A 1.4(7) . . . . ?
C50A C51A C52A C53A 1.0(8) . . . . ?
C51A C52A C53A C54A -0.9(9) . . . . ?
C52A C53A C54A N39A 177.1(5) . . . . ?
C52A C53A C54A C55A -1.5(8) . . . . ?
C49A C50A C55A N38A -4.6(7) . . . . ?
C51A C50A C55A N38A 177.3(4) . . . . ?
C49A C50A C55A C54A 174.4(4) . . . . ?
C51A C50A C55A C54A -3.7(7) . . . . ?
C53A C54A C55A N38A -177.2(4) . . . . ?
N39A C54A C55A N38A 4.1(6) . . . . ?
C53A C54A C55A C50A 3.8(7) . . . . ?
N39A C54A C55A C50A -174.9(4) . . . . ?
O17A C56A C57A N40A 173.2(5) . . . . ?
N39A C56A C57A N40A -7.9(7) . . . . ?
O17A C56A C57A C58A -6.5(7) . . . . ?
N39A C56A C57A C58A 172.4(4) . . . . ?
N40A C57A C58A C59A 0.1(8) . . . . ?
C56A C57A C58A C59A 179.8(4) . . . . ?
C57A C58A C59A O1_13 175.9(5) . . . . ?
C57A C58A C59A C60A -3.0(7) . . . . ?
O1_13 C59A C60A C61A 3.4(7) . . . . ?
C58A C59A C60A C61A -177.6(5) . . . . ?
O1_13 C59A C60A C65A -175.1(4) . . . . ?
C58A C59A C60A C65A 3.9(7) . . . . ?
C59A C60A C61A C62A -179.3(5) . . . . ?
C65A C60A C61A C62A -0.8(7) . . . . ?
C60A C61A C62A C63A 1.8(8) . . . . ?
C61A C62A C63A C64A -0.4(7) . . . . ?
C62A C63A C64A N41A 174.0(4) . . . . ?
C62A C63A C64A C65A -2.0(7) . . . . ?
C63A C64A C65A N40A -178.0(4) . . . . ?
N41A C64A C65A N40A 5.7(6) . . . . ?
C63A C64A C65A C60A 2.9(7) . . . . ?
N41A C64A C65A C60A -173.5(4) . . . . ?
C61A C60A C65A N40A 179.4(4) . . . . ?
C59A C60A C65A N40A -2.0(7) . . . . ?
C61A C60A C65A C64A -1.5(7) . . . . ?
C59A C60A C65A C64A 177.1(4) . . . . ?
O18A C66A C67A N42A -168.1(4) . . . . ?
N41A C66A C67A N42A 11.3(6) . . . . ?
O18A C66A C67A C68A 10.7(7) . . . . ?
N41A C66A C67A C68A -170.0(4) . . . . ?
N42A C67A C68A C69A -4.6(7) . . . . ?
C66A C67A C68A C69A 176.8(4) . . . . ?
C67A C68A C69A O1_14 -174.3(4) . . . . ?
C67A C68A C69A C70A 5.6(7) . . . . ?
O1_14 C69A C70A C71A -3.6(7) . . . . ?
C68A C69A C70A C71A 176.5(5) . . . . ?
O1_14 C69A C70A C75A 178.2(4) . . . . ?
C68A C69A C70A C75A -1.8(7) . . . . ?
C69A C70A C71A C72A -178.5(5) . . . . ?
C75A C70A C71A C72A -0.3(7) . . . . ?
C70A C71A C72A C73A 1.2(8) . . . . ?
C71A C72A C73A C74A -0.4(8) . . . . ?
C72A C73A C74A C75A -1.3(8) . . . . ?
C72A C73A C74A N43A 177.4(4) . . . . ?
C73A C74A C75A N42A -177.1(5) . . . . ?
N43A C74A C75A N42A 4.2(7) . . . . ?
C73A C74A C75A C70A 2.1(7) . . . . ?
N43A C74A C75A C70A -176.6(4) . . . . ?
C71A C70A C75A N42A 178.0(4) . . . . ?
C69A C70A C75A N42A -3.8(7) . . . . ?
C71A C70A C75A C74A -1.2(7) . . . . ?
C69A C70A C75A C74A 177.0(4) . . . . ?
C2A C1A N1A O2A -155.2(5) . . . . ?
C9A C1A N1A O2A 23.0(7) . . . . ?
C2A C1A N1A O1A 25.8(7) . . . . ?
C9A C1A N1A O1A -156.0(5) . . . . ?
C7A C8A N2A C9A -2.6(7) . . . . ?
C10A C8A N2A C9A 179.5(4) . . . . ?
C1A C9A N2A C8A -179.2(4) . . . . ?
C5A C9A N2A C8A 3.4(7) . . . . ?
O3A C10A N3A C11A 4.8(8) . . . . ?
C8A C10A N3A C11A -174.4(5) . . . . ?
C12A C11A N3A C10A 13.5(8) . . . . ?
C19A C11A N3A C10A -170.9(5) . . . . ?
C17A C18A N4A C19A 0.0(8) . . . . ?
C20A C18A N4A C19A -179.2(5) . . . . ?
C15A C19A N4A C18A 1.4(7) . . . . ?
C11A C19A N4A C18A -175.8(5) . . . . ?
O4A C20A N5A C21A 4.8(10) . . . . ?
C18A C20A N5A C21A -175.5(5) . . . . ?
C22A C21A N5A C20A -11.9(9) . . . . ?
C29A C21A N5A C20A 168.7(5) . . . . ?
C27A C28A N6A C29A 2.0(7) . . . . ?
C30A C28A N6A C29A -177.9(4) . . . . ?
C25A C29A N6A C28A 2.0(7) . . . . ?
C21A C29A N6A C28A -176.9(4) . . . . ?
O5A C30A N7A C31A 0.8(8) . . . . ?
C28A C30A N7A C31A -179.4(4) . . . . ?
N8A C31A N7A C30A 171.2(4) . . . . ?
C32A C31A N7A C30A -7.1(8) . . . . ?
C34A C35A N8A C31A -1.3(7) . . . . ?
N9A C35A N8A C31A 178.0(4) . . . . ?
N7A C31A N8A C35A -175.9(4) . . . . ?
C32A C31A N8A C35A 2.4(7) . . . . ?
O6A C36A N9A C35A -13.5(9) . . . . ?
C1B C36A N9A C35A 165.4(5) . . . . ?
N8A C35A N9A C36A -153.6(5) . . . . ?
C34A C35A N9A C36A 25.7(8) . . . . ?
O7A C37A N12A C7B -6.6(8) . . . . ?
C9B C37A N12A C7B 171.4(5) . . . . ?
O8A C38A N15A C15B -3.2(10) . . . . ?
C17B C38A N15A C15B 177.7(5) . . . . ?
O9A C39A N18A N19A 2.6(7) . . . . ?
C23B C39A N18A N19A -172.8(4) . . . . ?
O10A C40A N19A N18A 10.7(7) . . . . ?
C25B C40A N19A N18A -167.8(4) . . . . ?
C39A N18A N19A C40A -169.3(4) . . . . ?
C25B N20A N21A C28B 0.3(6) . . . . ?
C25B N20A N21A CU1 -176.1(3) . . . . ?
C34B N23A N24A C37B 1.4(6) . . . . ?
CU1 N23A N24A C37B -169.2(3) . . . . ?
O11A C41A N25A N26A 3.3(7) . . . . ?
C37B C41A N25A N26A -178.0(4) . . . . ?
O12A C42A N26A N25A 2.7(7) . . . . ?
C38B C42A N26A N25A -175.7(4) . . . . ?
C41A N25A N26A C42A -164.8(4) . . . . ?
O13A C43A N29A C46B -2.5(9) . . . . ?
C44B C43A N29A C46B 178.0(5) . . . . ?
O14A C44A N32A C54B -1.7(9) . . . . ?
C52B C44A N32A C54B 179.5(4) . . . . ?
O15A C45A N35A C62B -7.6(7) . . . . ?
C60B C45A N35A C62B 170.7(4) . . . . ?
O16A C46A N37A C66B 5.5(8) . . . . ?
C47A C46A N37A C66B -176.3(4) . . . . ?
C48A C47A N38A C55A 2.4(7) . . . . ?
C46A C47A N38A C55A -176.4(4) . . . . ?
C50A C55A N38A C47A 2.3(6) . . . . ?
C54A C55A N38A C47A -176.7(4) . . . . ?
O17A C56A N39A C54A 5.7(8) . . . . ?
C57A C56A N39A C54A -173.2(5) . . . . ?
C53A C54A N39A C56A 19.2(8) . . . . ?
C55A C54A N39A C56A -162.2(5) . . . . ?
C58A C57A N40A C65A 1.8(7) . . . . ?
C56A C57A N40A C65A -177.9(4) . . . . ?
C64A C65A N40A C57A -179.8(4) . . . . ?
C60A C65A N40A C57A -0.7(7) . . . . ?
O18A C66A N41A C64A 12.0(8) . . . . ?
C67A C66A N41A C64A -167.3(4) . . . . ?
C63A C64A N41A C66A -0.2(7) . . . . ?
C65A C64A N41A C66A 176.1(4) . . . . ?
C68A C67A N42A C75A -0.7(7) . . . . ?
C66A C67A N42A C75A 177.9(4) . . . . ?
C74A C75A N42A C67A -175.8(4) . . . . ?
C70A C75A N42A C67A 5.0(6) . . . . ?
C73A C74A N43A O19A -163.6(4) . . . . ?
C75A C74A N43A O19A 15.1(7) . . . . ?
C73A C74A N43A O20A 15.4(6) . . . . ?
C75A C74A N43A O20A -165.8(4) . . . . ?
C8B N10A C1B C2B -0.4(8) . . . . ?
C8B N10A C1B C36A -176.1(5) . . . . ?
O6A C36A C1B N10A -172.2(5) . . . . ?
N9A C36A C1B N10A 8.8(7) . . . . ?
O6A C36A C1B C2B 11.7(8) . . . . ?
N9A C36A C1B C2B -167.3(5) . . . . ?
N10A C1B C2B C3B -1.7(9) . . . . ?
C36A C1B C2B C3B 173.9(5) . . . . ?
C1B C2B C3B O1_4 -174.1(6) . . . . ?
C1B C2B C3B C4B 2.4(8) . . . . ?
O1_4 C3B C4B C8B 175.6(5) . . . . ?
C2B C3B C4B C8B -1.2(8) . . . . ?
O1_4 C3B C4B C5B -2.1(8) . . . . ?
C2B C3B C4B C5B -179.0(6) . . . . ?
C8B C4B C5B C6B 2.7(8) . . . . ?
C3B C4B C5B C6B -179.5(6) . . . . ?
C4B C5B C6B C7B -0.9(9) . . . . ?
C8B N11A C7B N12A -179.4(4) . . . . ?
C8B N11A C7B C6B 1.8(8) . . . . ?
C37A N12A C7B N11A 170.6(5) . . . . ?
C37A N12A C7B C6B -10.6(8) . . . . ?
C5B C6B C7B N11A -1.5(8) . . . . ?
C5B C6B C7B N12A 179.9(5) . . . . ?
C1B N10A C8B N11A -179.0(5) . . . . ?
C1B N10A C8B C4B 1.7(7) . . . . ?
C7B N11A C8B N10A -179.2(5) . . . . ?
C7B N11A C8B C4B 0.1(7) . . . . ?
C5B C4B C8B N10A 177.0(5) . . . . ?
C3B C4B C8B N10A -0.9(8) . . . . ?
C5B C4B C8B N11A -2.3(8) . . . . ?
C3B C4B C8B N11A 179.7(5) . . . . ?
C16B N13A C9B C10B 0.4(7) . . . . ?
C16B N13A C9B C37A -177.1(4) . . . . ?
O7A C37A C9B N13A 179.0(5) . . . . ?
N12A C37A C9B N13A 1.0(7) . . . . ?
O7A C37A C9B C10B 1.3(7) . . . . ?
N12A C37A C9B C10B -176.7(5) . . . . ?
N13A C9B C10B C11B -0.6(8) . . . . ?
C37A C9B C10B C11B 176.9(5) . . . . ?
C9B C10B C11B O1_5 179.5(5) . . . . ?
C9B C10B C11B C12B -0.3(8) . . . . ?
C10B C11B C12B C13B -177.4(5) . . . . ?
O1_5 C11B C12B C13B 2.8(8) . . . . ?
C10B C11B C12B C16B 1.4(8) . . . . ?
O1_5 C11B C12B C16B -178.4(5) . . . . ?
C16B C12B C13B C14B 1.6(8) . . . . ?
C11B C12B C13B C14B -179.6(5) . . . . ?
C12B C13B C14B C15B 0.8(8) . . . . ?
C16B N14A C15B N15A -179.3(4) . . . . ?
C16B N14A C15B C14B 0.9(7) . . . . ?
C38A N15A C15B N14A 176.5(5) . . . . ?
C38A N15A C15B C14B -3.8(9) . . . . ?
C13B C14B C15B N14A -2.2(8) . . . . ?
C13B C14B C15B N15A 178.0(5) . . . . ?
C9B N13A C16B N14A -179.0(4) . . . . ?
C9B N13A C16B C12B 0.8(7) . . . . ?
C15B N14A C16B N13A -178.4(4) . . . . ?
C15B N14A C16B C12B 1.7(7) . . . . ?
C13B C12B C16B N13A 177.2(5) . . . . ?
C11B C12B C16B N13A -1.7(8) . . . . ?
C13B C12B C16B N14A -3.0(8) . . . . ?
C11B C12B C16B N14A 178.2(5) . . . . ?
C24B N16A C17B C18B 2.4(8) . . . . ?
C24B N16A C17B C38A -179.7(5) . . . . ?
O8A C38A C17B N16A 177.6(5) . . . . ?
N15A C38A C17B N16A -3.3(7) . . . . ?
O8A C38A C17B C18B -4.3(8) . . . . ?
N15A C38A C17B C18B 174.8(5) . . . . ?
N16A C17B C18B C19B 0.4(9) . . . . ?
C38A C17B C18B C19B -177.6(5) . . . . ?
C17B C18B C19B O1_6 178.2(5) . . . . ?
C17B C18B C19B C20B -3.2(8) . . . . ?
C18B C19B C20B C21B -176.5(5) . . . . ?
O1_6 C19B C20B C21B 2.3(8) . . . . ?
C18B C19B C20B C24B 3.2(8) . . . . ?
O1_6 C19B C20B C24B -178.1(5) . . . . ?
C24B C20B C21B C22B -0.9(7) . . . . ?
C19B C20B C21B C22B 178.8(5) . . . . ?
C20B C21B C22B O1_7 -176.1(4) . . . . ?
C20B C21B C22B C23B 3.7(7) . . . . ?
C24B C17V C23B C22B 1.0(7) . . . . ?
C24B C17V C23B C39A -177.2(4) . . . . ?
C21B C22B C23B C17V -3.8(7) . . . . ?
O1_7 C22B C23B C17V 176.0(4) . . . . ?
C21B C22B C23B C39A 174.1(5) . . . . ?
O1_7 C22B C23B C39A -6.1(7) . . . . ?
O9A C39A C23B C17V -9.7(7) . . . . ?
N18A C39A C23B C17V 165.7(4) . . . . ?
O9A C39A C23B C22B 172.3(5) . . . . ?
N18A C39A C23B C22B -12.3(7) . . . . ?
C17B N16A C24B C17V 178.9(5) . . . . ?
C17B N16A C24B C20B -2.3(7) . . . . ?
C23B C17V C24B N16A -179.3(4) . . . . ?
C23B C17V C24B C20B 1.8(7) . . . . ?
C21B C20B C24B N16A 179.3(5) . . . . ?
C19B C20B C24B N16A -0.4(7) . . . . ?
C21B C20B C24B C17V -1.8(7) . . . . ?
C19B C20B C24B C17V 178.5(5) . . . . ?
N21A N20A C25B C26B -2.8(7) . . . . ?
N21A N20A C25B C40A 175.7(4) . . . . ?
O10A C40A C25B N20A 178.3(4) . . . . ?
N19A C40A C25B N20A -3.2(6) . . . . ?
O10A C40A C25B C26B -3.2(7) . . . . ?
N19A C40A C25B C26B 175.4(4) . . . . ?
N20A C25B C26B C27B 2.3(7) . . . . ?
C40A C25B C26B C27B -176.1(4) . . . . ?
C25B C26B C27B C28B 0.6(7) . . . . ?
N20A N21A C28B C27B 2.5(7) . . . . ?
CU1 N21A C28B C27B 179.2(4) . . . . ?
N20A N21A C28B C29B -176.0(4) . . . . ?
CU1 N21A C28B C29B 0.6(5) . . . . ?
C26B C27B C28B N21A -2.9(7) . . . . ?
C26B C27B C28B C29B 175.4(4) . . . . ?
C33B N22A C29B C30B 0.3(7) . . . . ?
CU1 N22A C29B C30B 172.9(3) . . . . ?
C33B N22A C29B C28B 179.5(4) . . . . ?
CU1 N22A C29B C28B -7.9(5) . . . . ?
N21A C28B C29B N22A 4.5(5) . . . . ?
C27B C28B C29B N22A -174.0(5) . . . . ?
N21A C28B C29B C30B -176.5(5) . . . . ?
C27B C28B C29B C30B 5.0(8) . . . . ?
N22A C29B C30B C31B -1.0(7) . . . . ?
C28B C29B C30B C31B -180.0(4) . . . . ?
C29B C30B C31B C32B 1.3(7) . . . . ?
C30B C31B C32B C33B -0.8(7) . . . . ?
C29B N22A C33B C32B 0.1(7) . . . . ?
CU1 N22A C33B C32B -172.6(3) . . . . ?
C29B N22A C33B C34B -179.7(4) . . . . ?
CU1 N22A C33B C34B 7.7(5) . . . . ?
C31B C32B C33B N22A 0.1(7) . . . . ?
C31B C32B C33B C34B 179.9(4) . . . . ?
N24A N23A C34B C35B -1.4(7) . . . . ?
CU1 N23A C34B C35B 169.7(3) . . . . ?
N24A N23A C34B C33B 178.0(4) . . . . ?
CU1 N23A C34B C33B -10.9(5) . . . . ?
N22A C33B C34B N23A 2.4(5) . . . . ?
C32B C33B C34B N23A -177.4(5) . . . . ?
N22A C33B C34B C35B -178.3(4) . . . . ?
C32B C33B C34B C35B 2.0(8) . . . . ?
N23A C34B C35B C36B -0.7(7) . . . . ?
C33B C34B C35B C36B 180.0(4) . . . . ?
C34B C35B C36B C37B 2.7(7) . . . . ?
N23A N24A C37B C36B 0.8(7) . . . . ?
N23A N24A C37B C41A -178.6(4) . . . . ?
C35B C36B C37B N24A -2.9(7) . . . . ?
C35B C36B C37B C41A 176.5(4) . . . . ?
O11A C41A C37B N24A -167.1(5) . . . . ?
N25A C41A C37B N24A 14.2(6) . . . . ?
O11A C41A C37B C36B 13.5(7) . . . . ?
N25A C41A C37B C36B -165.2(4) . . . . ?
C45B C27V C38B C39B 1.7(7) . . . . ?
C45B C27V C38B C42A -176.7(4) . . . . ?
O12A C42A C38B C27V -6.9(7) . . . . ?
N26A C42A C38B C27V 171.5(4) . . . . ?
O12A C42A C38B C39B 174.8(5) . . . . ?
N26A C42A C38B C39B -6.8(7) . . . . ?
C27V C38B C39B O1_8 179.0(4) . . . . ?
C42A C38B C39B O1_8 -2.8(7) . . . . ?
C27V C38B C39B C40B -1.8(7) . . . . ?
C42A C38B C39B C40B 176.4(5) . . . . ?
O1_8 C39B C40B C41B 179.5(4) . . . . ?
C38B C39B C40B C41B 0.4(7) . . . . ?
C39B C40B C41B C45B 1.1(7) . . . . ?
C39B C40B C41B C42B -178.2(5) . . . . ?
C45B C41B C42B O1_9 -176.9(4) . . . . ?
C40B C41B C42B O1_9 2.4(7) . . . . ?
C45B C41B C42B C43B 0.5(7) . . . . ?
C40B C41B C42B C43B 179.8(5) . . . . ?
O1_9 C42B C43B C44B 176.8(5) . . . . ?
C41B C42B C43B C44B -0.4(8) . . . . ?
C45B N28A C44B C43B 0.1(7) . . . . ?
C45B N28A C44B C43A 178.2(4) . . . . ?
C42B C43B C44B N28A 0.1(8) . . . . ?
C42B C43B C44B C43A -177.9(5) . . . . ?
O13A C43A C44B N28A 178.3(5) . . . . ?
N29A C43A C44B N28A -2.2(6) . . . . ?
O13A C43A C44B C43B -3.5(7) . . . . ?
N29A C43A C44B C43B 176.0(4) . . . . ?
C44B N28A C45B C41B 0.0(7) . . . . ?
C44B N28A C45B C27V -178.5(4) . . . . ?
C40B C41B C45B N28A -179.7(5) . . . . ?
C42B C41B C45B N28A -0.3(7) . . . . ?
C40B C41B C45B C27V -1.2(7) . . . . ?
C42B C41B C45B C27V 178.1(5) . . . . ?
C38B C27V C45B N28A 178.4(4) . . . . ?
C38B C27V C45B C41B -0.2(7) . . . . ?
C53B N30A C46B N29A -177.1(4) . . . . ?
C53B N30A C46B C47B 2.7(7) . . . . ?
C43A N29A C46B N30A 178.8(5) . . . . ?
C43A N29A C46B C47B -1.0(8) . . . . ?
N30A C46B C47B C48B -3.8(8) . . . . ?
N29A C46B C47B C48B 176.0(5) . . . . ?
C46B C47B C48B C49B 0.8(8) . . . . ?
C47B C48B C49B C50B -176.8(5) . . . . ?
C47B C48B C49B C53B 2.7(8) . . . . ?
C53B C49B C50B O1_10 -177.2(4) . . . . ?
C48B C49B C50B O1_10 2.4(8) . . . . ?
C53B C49B C50B C51B 1.2(8) . . . . ?
C48B C49B C50B C51B -179.3(5) . . . . ?
O1_10 C50B C51B C52B 179.2(5) . . . . ?
C49B C50B C51B C52B 1.1(8) . . . . ?
C53B N31A C52B C51B 1.3(8) . . . . ?
C53B N31A C52B C44A 179.7(4) . . . . ?
C50B C51B C52B N31A -2.5(8) . . . . ?
C50B C51B C52B C44A 179.2(5) . . . . ?
O14A C44A C52B N31A 176.9(5) . . . . ?
N32A C44A C52B N31A -4.2(7) . . . . ?
O14A C44A C52B C51B -4.6(8) . . . . ?
N32A C44A C52B C51B 174.3(5) . . . . ?
C52B N31A C53B N30A -176.9(4) . . . . ?
C52B N31A C53B C49B 1.3(7) . . . . ?
C46B N30A C53B N31A 179.5(4) . . . . ?
C46B N30A C53B C49B 1.3(7) . . . . ?
C50B C49B C53B N31A -2.5(7) . . . . ?
C48B C49B C53B N31A 178.0(5) . . . . ?
C50B C49B C53B N30A 175.6(5) . . . . ?
C48B C49B C53B N30A -4.0(7) . . . . ?
C61B N33A C54B N32A 179.6(4) . . . . ?
C61B N33A C54B C55B 1.2(7) . . . . ?
C44A N32A C54B N33A 176.8(5) . . . . ?
C44A N32A C54B C55B -4.6(8) . . . . ?
N33A C54B C55B C56B -2.9(8) . . . . ?
N32A C54B C55B C56B 178.7(5) . . . . ?
C54B C55B C56B C57B 1.6(8) . . . . ?
C55B C56B C57B C61B 1.0(7) . . . . ?
C55B C56B C57B C58B -178.6(5) . . . . ?
C61B C57B C58B O1_11 -177.4(4) . . . . ?
C56B C57B C58B O1_11 2.3(7) . . . . ?
C61B C57B C58B C59B 2.0(7) . . . . ?
C56B C57B C58B C59B -178.3(5) . . . . ?
O1_11 C58B C59B C60B -179.6(4) . . . . ?
C57B C58B C59B C60B 1.1(7) . . . . ?
C61B N34A C60B C59B 1.4(7) . . . . ?
C61B N34A C60B C45A -177.9(4) . . . . ?
C58B C59B C60B N34A -2.9(7) . . . . ?
C58B C59B C60B C45A 176.4(4) . . . . ?
O15A C45A C60B N34A -156.8(4) . . . . ?
N35A C45A C60B N34A 24.9(6) . . . . ?
O15A C45A C60B C59B 23.8(6) . . . . ?
N35A C45A C60B C59B -154.5(4) . . . . ?
C60B N34A C61B N33A -178.5(4) . . . . ?
C60B N34A C61B C57B 1.9(6) . . . . ?
C54B N33A C61B N34A -177.8(4) . . . . ?
C54B N33A C61B C57B 1.8(7) . . . . ?
C56B C57B C61B N34A 176.7(4) . . . . ?
C58B C57B C61B N34A -3.6(7) . . . . ?
C56B C57B C61B N33A -2.9(7) . . . . ?
C58B C57B C61B N33A 176.8(4) . . . . ?
C66B N36A C62B N35A 177.1(4) . . . . ?
C66B N36A C62B C63B -0.2(6) . . . . ?
C45A N35A C62B N36A 172.9(4) . . . . ?
C45A N35A C62B C63B -9.8(7) . . . . ?
N36A C62B C63B C64B -0.1(7) . . . . ?
N35A C62B C63B C64B -177.1(4) . . . . ?
C62B C63B C64B C65B -0.9(7) . . . . ?
C63B C64B C65B C66B 2.0(7) . . . . ?
C62B N36A C66B N37A -177.8(4) . . . . ?
C62B N36A C66B C65B 1.4(6) . . . . ?
C46A N37A C66B N36A 178.6(4) . . . . ?
C46A N37A C66B C65B -0.5(8) . . . . ?
C64B C65B C66B N36A -2.3(7) . . . . ?
C64B C65B C66B N37A 176.8(4) . . . . ?
F2C C1C S1C O2C 178.2(3) . . . . ?
F3C C1C S1C O2C -60.6(4) . . . . ?
F1C C1C S1C O2C 57.3(4) . . . . ?
F2C C1C S1C O1C 58.0(4) . . . . ?
F3C C1C S1C O1C 179.2(4) . . . . ?
F1C C1C S1C O1C -62.9(4) . . . . ?
F2C C1C S1C O3C -61.6(4) . . . . ?
F3C C1C S1C O3C 59.6(4) . . . . ?
F1C C1C S1C O3C 177.5(4) . . . . ?
F5C C2C S2C O5C -178.9(5) . . . . ?
F6C C2C S2C O5C 60.6(7) . . . . ?
F4C C2C S2C O5C -59.5(5) . . . . ?
F5C C2C S2C O4C 61.0(5) . . . . ?
F6C C2C S2C O4C -59.5(6) . . . . ?
F4C C2C S2C O4C -179.6(4) . . . . ?
F5C C2C S2C O6C -58.7(6) . . . . ?
F6C C2C S2C O6C -179.1(5) . . . . ?
F4C C2C S2C O6C 60.7(5) . . . . ?
O1M C1M C2M O2M 175.1(4) . . . . ?
C6M C1M C2M O2M -65.3(5) . . . . ?
O1M C1M C2M C3M 55.3(5) . . . . ?
C6M C1M C2M C3M 174.9(4) . . . . ?
O2M C2M C3M O3M 69.2(5) . . . . ?
C1M C2M C3M O3M -174.6(4) . . . . ?
O2M C2M C3M C4M -169.8(4) . . . . ?
C1M C2M C3M C4M -53.6(5) . . . . ?
O3M C3M C4M O4M 56.6(5) . . . . ?
C2M C3M C4M O4M -65.1(5) . . . . ?
O3M C3M C4M C5M 176.5(4) . . . . ?
C2M C3M C4M C5M 54.7(5) . . . . ?
O4M C4M C5M O5M -52.8(5) . . . . ?
C3M C4M C5M O5M -176.5(4) . . . . ?
O4M C4M C5M O1M 65.4(5) . . . . ?
C3M C4M C5M O1M -58.3(5) . . . . ?
O1M C1M C6M O6M -68.4(5) . . . . ?
C2M C1M C6M O6M 170.4(4) . . . . ?
C6M C1M O1M C5M 177.8(4) . . . . ?
C2M C1M O1M C5M -60.9(5) . . . . ?
O5M C5M O1M C1M -176.7(4) . . . . ?
C4M C5M O1M C1M 63.0(5) . . . . ?
O1_6 C1_15 C2_15 C3_15 -43.7(15) . . . . ?
O1_6 C1_15 C2_15 C4_15 -170.3(10) . . . . ?
CL2R_22 CL3R_22 C1R_22 C1R_22 159.4(8) 2_656 . . 2_656 ?
CL1R_22 CL3R_22 C1R_22 C1R_22 30.6(5) 2_656 . . 2_656 ?
CL2R_22 CL3R_22 C1R_22 CL3R_22 159.4(8) 2_656 . . 2_656 ?
C1R_22 CL3R_22 C1R_22 CL3R_22 0.004(2) 2_656 . . 2_656 ?
CL1R_22 CL3R_22 C1R_22 CL3R_22 30.6(5) 2_656 . . 2_656 ?
C1R_22 CL3R_22 C1R_22 CL2R_22 -159.4(8) 2_656 . . 2_656 ?
CL1R_22 CL3R_22 C1R_22 CL2R_22 -128.7(5) 2_656 . . 2_656 ?
CL2R_22 CL3R_22 C1R_22 CL1R_22 -67.4(5) 2_656 . . . ?
C1R_22 CL3R_22 C1R_22 CL1R_22 133.3(8) 2_656 . . . ?
CL1R_22 CL3R_22 C1R_22 CL1R_22 163.9(3) 2_656 . . . ?
CL2R_22 CL3R_22 C1R_22 CL2R_22 169.0(4) 2_656 . . . ?
C1R_22 CL3R_22 C1R_22 CL2R_22 9.6(4) 2_656 . . . ?
CL1R_22 CL3R_22 C1R_22 CL2R_22 40.3(3) 2_656 . . . ?
CL3R_22 CL1R_22 C1R_22 C1R_22 -96.4(8) 2_656 . . 2_656 ?
CL3R_22 CL1R_22 C1R_22 CL2R_22 -179.1(6) 2_656 . . 2_656 ?
CL3R_22 CL1R_22 C1R_22 CL3R_22 -151.2(6) 2_656 . . . ?
CL3R_22 CL1R_22 C1R_22 CL2R_22 -27.7(2) 2_656 . . . ?
CL3R_22 CL2R_22 C1R_22 C1R_22 -158.6(8) 2_656 . . 2_656 ?
C1R_22 CL2R_22 C1R_22 CL3R_22 158.6(8) 2_656 . . 2_656 ?
CL3R_22 CL2R_22 C1R_22 CL2R_22 -158.6(8) 2_656 . . 2_656 ?
C1R_22 CL2R_22 C1R_22 CL2R_22 -0.007(1) 2_656 . . 2_656 ?
CL3R_22 CL2R_22 C1R_22 CL3R_22 -167.2(5) 2_656 . . . ?
C1R_22 CL2R_22 C1R_22 CL3R_22 -8.6(3) 2_656 . . . ?
CL3R_22 CL2R_22 C1R_22 CL1R_22 69.0(5) 2_656 . . . ?
C1R_22 CL2R_22 C1R_22 CL1R_22 -132.4(7) 2_656 . . . ?
C7A C6A O1_1 C1_1 0.9(7) . . . . ?
C5A C6A O1_1 C1_1 -179.5(4) . . . . ?
C6A O1_1 C1_1 C2_1 175.9(4) . . . . ?
O1_1 C1_1 C2_1 C4_1 -177.8(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 58.3(6) . . . . ?
C17A C16A O1_2 C1_2 -1.1(8) . . . . ?
C15A C16A O1_2 C1_2 180.0(5) . . . . ?
C16A O1_2 C1_2 C2_2 179.9(4) . . . . ?
O1_2 C1_2 C2_2 C3_2 179.6(4) . . . . ?
O1_2 C1_2 C2_2 C4_2 54.3(6) . . . . ?
C27A C26A O1_3 C1_3 -13.1(8) . . . . ?
C25A C26A O1_3 C1_3 166.7(5) . . . . ?
C26A O1_3 C1_3 C2_3 178.4(5) . . . . ?
O1_3 C1_3 C2_3 C4_3 55.4(9) . . . . ?
O1_3 C1_3 C2_3 C3_3 -178.1(7) . . . . ?
C2B C3B O1_4 C1_4 3.3(9) . . . . ?
C4B C3B O1_4 C1_4 -173.2(6) . . . . ?
C3B O1_4 C1_4 C2_4 169.5(6) . . . . ?
O1_4 C1_4 C2_4 C3_4 57.5(9) . . . . ?
O1_4 C1_4 C2_4 C4_4 -179.7(6) . . . . ?
C10B C11B O1_5 C1_5 0.0(9) . . . . ?
C12B C11B O1_5 C1_5 179.8(5) . . . . ?
C11B O1_5 C1_5 C2_5 -81.9(8) . . . . ?
O1_5 C1_5 C2_5 C3_5 -54.8(9) . . . . ?
O1_5 C1_5 C2_5 C4_5 -178.4(8) . . . . ?
C18B C19B O1_6 C1_6 13.0(10) . . . . ?
C20B C19B O1_6 C1_6 -165.6(7) . . . . ?
C18B C19B O1_6 C1_15 -12.6(10) . . . . ?
C20B C19B O1_6 C1_15 168.7(8) . . . . ?
C2_15 C1_15 O1_6 C19B -171.8(8) . . . . ?
C19B O1_6 C1_6 C2_6 -176.2(7) . . . . ?
O1_6 C1_6 C2_6 C4_6 53.6(12) . . . . ?
O1_6 C1_6 C2_6 C3_6 174.5(10) . . . . ?
C21B C22B O1_7 C1_7 17.5(7) . . . . ?
C23B C22B O1_7 C1_7 -162.3(4) . . . . ?
C22B O1_7 C1_7 C2_7 163.3(4) . . . . ?
O1_7 C1_7 C2_7 C3_7 172.1(5) . . . . ?
O1_7 C1_7 C2_7 C4_7 -62.2(6) . . . . ?
C40B C39B O1_8 C1_8 -2.7(7) . . . . ?
C38B C39B O1_8 C1_8 176.5(5) . . . . ?
C39B O1_8 C1_8 C2_8 -175.5(4) . . . . ?
O1_8 C1_8 C2_8 C4_8 -66.9(6) . . . . ?
O1_8 C1_8 C2_8 C3_8 168.0(6) . . . . ?
C43B C42B O1_9 C1_9 -4.6(8) . . . . ?
C41B C42B O1_9 C1_9 172.7(5) . . . . ?
C42B O1_9 C1_9 C2_9 -168.6(5) . . . . ?
O1_9 C1_9 C2_9 C3_9 -62.4(7) . . . . ?
O1_9 C1_9 C2_9 C4_9 173.5(5) . . . . ?
C51B C50B O1_10 C1_10 -4.0(8) . . . . ?
C49B C50B O1_10 C1_10 174.2(5) . . . . ?
C50B O1_10 C1_10 C2_10 -178.9(5) . . . . ?
O1_10 C1_10 C2_10 C3_10 -56.7(7) . . . . ?
O1_10 C1_10 C2_10 C4_10 179.8(5) . . . . ?
C59B C58B O1_11 C1_11 -0.6(7) . . . . ?
C57B C58B O1_11 C1_11 178.8(4) . . . . ?
C58B O1_11 C1_11 C2_11 -179.6(4) . . . . ?
O1_11 C1_11 C2_11 C3_11 62.2(6) . . . . ?
O1_11 C1_11 C2_11 C4_11 -173.2(5) . . . . ?
C48A C49A O1_12 C1_12 -0.8(7) . . . . ?
C50A C49A O1_12 C1_12 179.7(4) . . . . ?
C49A O1_12 C1_12 C2_12 179.0(5) . . . . ?
O1_12 C1_12 C2_12 C3_12 56.7(10) . . . . ?
O1_12 C1_12 C2_12 C4_12 174.9(7) . . . . ?
C58A C59A O1_13 C1_13 -7.2(7) . . . . ?
C60A C59A O1_13 C1_13 171.8(4) . . . . ?
C59A O1_13 C1_13 C2_13 -171.0(4) . . . . ?
O1_13 C1_13 C2_13 C3_13 58.6(6) . . . . ?
O1_13 C1_13 C2_13 C4_13 -178.7(4) . . . . ?
C68A C69A O1_14 C1_14 -13.0(7) . . . . ?
C70A C69A O1_14 C1_14 167.1(4) . . . . ?
C69A O1_14 C1_14 C2_14 -176.7(4) . . . . ?
O1_14 C1_14 C2_14 C4_14 51.1(6) . . . . ?
O1_14 C1_14 C2_14 C3_14 176.4(4) . . . . ?

_refine_diff_density_max         1.319
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.118



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_1-K+_3
_database_code_depnum_ccdc_archive 'CCDC 1832021'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C161 H151 N35 O26 K), 2(C4 H10 O4), 2(C1 F3 O3 S), C6 H5 Cl, C2 H3 N, 4(C H Cl3), 2(O)'
_chemical_formula_sum            'C344 H334 Cl13 F6 K2 N71 O68 S2'
_chemical_formula_weight         7267.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   65.2962(7)
_cell_length_b                   65.2962(7)
_cell_length_c                   42.3749(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     180669(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50000
_cell_measurement_theta_min      2
_cell_measurement_theta_max      55

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             60544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            286172
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         61.279
_diffrn_reflns_theta_full        61.279
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             68620
_reflns_number_gt                38298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        
'CrysAlisPro 1.171.38.43, Rigaku Oxford Diffraction, 2015'
_computing_structure_solution    'SHELXD (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         68620
_refine_ls_number_parameters     3818
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.1496
_refine_ls_wR_factor_ref         0.4041
_refine_ls_wR_factor_gt          0.3780
_refine_ls_goodness_of_fit_ref   2.166
_refine_ls_restrained_S_all      2.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1E S 0.23737(14) 0.46589(14) 0.46207(19) 0.368(4) Uiso 1 1 d G . . . .
O1E O 0.2307(2) 0.44664(18) 0.4732(3) 0.368(4) Uiso 1 1 d G . . . .
O2E O 0.2538(2) 0.4653(2) 0.4406(3) 0.368(4) Uiso 1 1 d G . . . .
O3E O 0.2214(2) 0.4796(2) 0.4542(3) 0.368(4) Uiso 1 1 d G . . . .
C1E C 0.24814(15) 0.47702(15) 0.4964(2) 0.368(4) Uiso 1 1 d G . . . .
F1E F 0.2342(2) 0.4797(2) 0.5181(3) 0.368(4) Uiso 1 1 d G . . . .
F2E F 0.2565(2) 0.4947(2) 0.4908(3) 0.368(4) Uiso 1 1 d G . . . .
F3E F 0.2622(2) 0.4650(2) 0.5085(3) 0.368(4) Uiso 1 1 d G . . . .
S2E S 0.35368(12) 0.65002(11) -0.05746(17) 0.267(3) Uiso 1 1 d G . . . .
O4E O 0.3501(2) 0.65224(19) -0.0933(2) 0.406(5) Uiso 1 1 d G . . . .
O5E O 0.3392(2) 0.63501(16) -0.0405(3) 0.406(5) Uiso 1 1 d G . . . .
O6E O 0.37646(17) 0.6486(2) -0.0476(4) 0.406(5) Uiso 1 1 d G . . . .
C2E C 0.34540(16) 0.67669(14) -0.0417(2) 0.406(5) Uiso 1 1 d G . . . .
F4E F 0.3584(2) 0.69240(19) -0.0537(4) 0.406(5) Uiso 1 1 d G . . . .
F5E F 0.3460(3) 0.6777(2) -0.0082(3) 0.406(5) Uiso 1 1 d G . . . .
F6E F 0.3250(2) 0.6814(2) -0.0515(4) 0.406(5) Uiso 1 1 d G . . . .
K2 K 0.38614(4) 0.54743(5) 0.07206(6) 0.1191(9) Uani 1 1 d . . . . .
C1C C 0.39699(13) 0.52112(13) -0.0795(2) 0.065(2) Uani 1 1 d . . . . .
C2C C 0.38519(15) 0.53395(16) -0.0972(2) 0.085(3) Uani 1 1 d . . . . .
H2C H 0.371299 0.530391 -0.100930 0.102 Uiso 1 1 calc R U . . .
C3C C 0.39263(17) 0.55179(16) -0.1096(3) 0.094(3) Uani 1 1 d . . . . .
H3C H 0.384084 0.560605 -0.121660 0.113 Uiso 1 1 calc R U . . .
C4C C 0.41284(16) 0.55658(16) -0.1042(2) 0.089(3) Uani 1 1 d . . . . .
H4C H 0.418032 0.569058 -0.112537 0.107 Uiso 1 1 calc R U . . .
C5C C 0.42581(13) 0.54424(13) -0.08747(19) 0.065(2) Uani 1 1 d . . . . .
C6C C 0.44698(14) 0.54852(12) -0.08204(18) 0.066(2) Uani 1 1 d . . . . .
C7C C 0.45823(12) 0.53610(12) -0.06326(17) 0.0569(19) Uani 1 1 d . . . . .
H7C H 0.472438 0.538466 -0.060137 0.068 Uiso 1 1 calc R U . . .
C8C C 0.44836(11) 0.51975(11) -0.04865(16) 0.0536(18) Uani 1 1 d . . . . .
C9C C 0.41812(13) 0.52604(13) -0.07287(19) 0.065(2) Uani 1 1 d . . . . .
C10C C 0.46073(12) 0.50702(11) -0.02630(17) 0.0550(19) Uani 1 1 d . . . . .
C11C C 0.45610(11) 0.47987(11) 0.01439(16) 0.0536(18) Uani 1 1 d . . . . .
C12C C 0.47645(11) 0.47383(13) 0.01785(18) 0.061(2) Uani 1 1 d . . . . .
H12C H 0.486901 0.480344 0.005918 0.073 Uiso 1 1 calc R U . . .
C13C C 0.48139(12) 0.45817(12) 0.03891(19) 0.061(2) Uani 1 1 d . . . . .
H13C H 0.495324 0.454438 0.041794 0.073 Uiso 1 1 calc R U . . .
C14C C 0.46613(11) 0.44786(12) 0.05588(18) 0.0581(19) Uani 1 1 d . . . . .
H14C H 0.469714 0.436724 0.069198 0.070 Uiso 1 1 calc R U . . .
C15C C 0.44609(11) 0.45377(11) 0.05335(16) 0.0505(17) Uani 1 1 d . . . . .
C16C C 0.42997(12) 0.44409(11) 0.06965(16) 0.0533(18) Uani 1 1 d . . . . .
C17C C 0.41013(12) 0.45195(11) 0.06699(16) 0.0541(18) Uani 1 1 d . . . . .
H17C H 0.399084 0.445947 0.078265 0.065 Uiso 1 1 calc R U . . .
C18C C 0.40700(10) 0.46848(11) 0.04775(16) 0.0476(17) Uani 1 1 d . . . . .
C19C C 0.44070(10) 0.47030(11) 0.03365(16) 0.0504(17) Uani 1 1 d . . . . .
C20C C 0.38534(12) 0.47668(12) 0.04491(17) 0.0559(19) Uani 1 1 d . . . . .
C21C C 0.36522(12) 0.50307(12) 0.01694(16) 0.058(2) Uani 1 1 d . . . . .
C22C C 0.34607(11) 0.49355(12) 0.01965(17) 0.0576(19) Uani 1 1 d . . . . .
H22C H 0.344707 0.480953 0.030673 0.069 Uiso 1 1 calc R U . . .
C23C C 0.32921(13) 0.50277(14) 0.0061(2) 0.072(2) Uani 1 1 d . . . . .
H23C H 0.316304 0.496124 0.007620 0.086 Uiso 1 1 calc R U . . .
C24C C 0.33030(14) 0.52091(14) -0.00944(19) 0.070(2) Uani 1 1 d . . . . .
H24D H 0.318368 0.526833 -0.018460 0.084 Uiso 1 1 calc R U . . .
C25C C 0.34920(14) 0.53073(12) -0.01194(18) 0.064(2) Uani 1 1 d . . . . .
C26C C 0.35182(15) 0.54946(15) -0.0289(2) 0.078(3) Uani 1 1 d . . . . .
C27C C 0.37087(17) 0.55886(14) -0.0298(2) 0.079(3) Uani 1 1 d . . . . .
H27D H 0.372842 0.571383 -0.040785 0.095 Uiso 1 1 calc R U . . .
C28C C 0.38697(14) 0.54935(14) -0.01413(19) 0.068(2) Uani 1 1 d . . . . .
C29C C 0.36705(12) 0.52231(12) 0.00168(17) 0.0575(19) Uani 1 1 d . . . . .
C30C C 0.40772(16) 0.56045(14) -0.0142(2) 0.077(3) Uani 1 1 d . . . . .
C31C C 0.44317(15) 0.55682(13) 0.00601(19) 0.067(2) Uani 1 1 d . . . . .
C32C C 0.45132(18) 0.57546(13) -0.0070(2) 0.084(3) Uani 1 1 d . . . . .
H32C H 0.443247 0.585116 -0.018237 0.101 Uiso 1 1 calc R U . . .
C33C C 0.47235(15) 0.57801(14) -0.0014(2) 0.072(2) Uani 1 1 d . . . . .
H33C H 0.479029 0.589544 -0.010384 0.086 Uiso 1 1 calc R U . . .
C34C C 0.48344(16) 0.56500(14) 0.0159(2) 0.076(2) Uani 1 1 d . . . . .
H34C H 0.497639 0.567407 0.019131 0.091 Uiso 1 1 calc R U . . .
C35C C 0.47422(13) 0.54815(13) 0.02904(19) 0.063(2) Uani 1 1 d . . . . .
C36C C 0.50194(13) 0.53345(16) 0.0620(2) 0.075(3) Uani 1 1 d . . . . .
C37C C 0.45058(16) 0.44203(14) 0.1684(2) 0.072(2) Uani 1 1 d . . . . .
C38C C 0.33621(15) 0.48518(13) 0.12378(19) 0.068(2) Uani 1 1 d . . . . .
C39C C 0.4248(2) 0.62048(19) 0.0255(3) 0.110(4) Uani 1 1 d . . . . .
C40C C 0.5150(2) 0.56409(17) 0.1281(3) 0.096(3) Uani 1 1 d . . . . .
C41C C 0.42673(12) 0.48917(13) 0.20876(19) 0.060(2) Uani 1 1 d . . . . .
C42C C 0.34331(14) 0.55017(13) 0.15115(18) 0.060(2) Uani 1 1 d . . . . .
C43C C 0.34301(14) 0.56972(14) 0.13421(19) 0.069(2) Uani 1 1 d . . . . .
C44C C 0.32403(15) 0.57631(15) 0.1223(2) 0.079(3) Uani 1 1 d . . . . .
H44C H 0.311923 0.568494 0.125407 0.095 Uiso 1 1 calc R U . . .
C45C C 0.32368(17) 0.59421(19) 0.1063(2) 0.090(3) Uani 1 1 d . . . . .
C46C C 0.3417(2) 0.60500(16) 0.1010(2) 0.092(3) Uani 1 1 d . . . . .
C47C C 0.3418(2) 0.62323(19) 0.0817(3) 0.107(4) Uani 1 1 d . . . . .
H47C H 0.329820 0.627901 0.071261 0.128 Uiso 1 1 calc R U . . .
C48C C 0.3597(3) 0.63325(19) 0.0794(3) 0.131(6) Uani 1 1 d . . . . .
H48C H 0.359779 0.645379 0.067031 0.157 Uiso 1 1 calc R U . . .
C49C C 0.3789(3) 0.62743(17) 0.0939(3) 0.118(4) Uani 1 1 d . . . . .
H49C H 0.390910 0.635501 0.091437 0.142 Uiso 1 1 calc R U . . .
C50C C 0.3790(2) 0.60960(14) 0.1113(2) 0.089(3) Uani 1 1 d . . . . .
C51C C 0.35999(18) 0.59812(16) 0.1142(2) 0.085(3) Uani 1 1 d . . . . .
C52C C 0.41398(19) 0.61053(15) 0.1324(2) 0.087(3) Uani 1 1 d . . . . .
C53C C 0.42618(18) 0.59987(16) 0.1574(3) 0.089(3) Uani 1 1 d . . . . .
C54C C 0.4470(2) 0.60385(18) 0.1595(3) 0.100(3) Uani 1 1 d . . . . .
H54C H 0.453233 0.614408 0.147422 0.121 Uiso 1 1 calc R U . . .
C55C C 0.45817(16) 0.5921(2) 0.1796(3) 0.097(4) Uani 1 1 d . . . . .
C56C C 0.44924(16) 0.57660(18) 0.1993(3) 0.088(3) Uani 1 1 d . . . . .
C57C C 0.45946(17) 0.5633(2) 0.2210(3) 0.102(4) Uani 1 1 d . . . . .
H57C H 0.473887 0.564210 0.223608 0.122 Uiso 1 1 calc R U . . .
C58C C 0.44870(16) 0.54952(18) 0.2377(3) 0.090(3) Uani 1 1 d . . . . .
H58C H 0.455711 0.539952 0.250693 0.108 Uiso 1 1 calc R U . . .
C59C C 0.42690(14) 0.54907(14) 0.2363(2) 0.077(3) Uani 1 1 d . . . . .
H59C H 0.419501 0.539634 0.248956 0.092 Uiso 1 1 calc R U . . .
C60C C 0.41663(14) 0.56204(14) 0.2168(2) 0.072(2) Uani 1 1 d . . . . .
C61C C 0.42746(15) 0.57581(14) 0.1967(2) 0.074(2) Uani 1 1 d . . . . .
C62C C 0.38090(13) 0.55429(13) 0.2338(2) 0.062(2) Uani 1 1 d . . . . .
C63C C 0.35947(12) 0.56311(12) 0.23020(17) 0.0565(19) Uani 1 1 d . . . . .
C64C C 0.34367(13) 0.55182(12) 0.24387(18) 0.063(2) Uani 1 1 d . . . . .
H64C H 0.346416 0.539821 0.255819 0.075 Uiso 1 1 calc R U . . .
C65C C 0.32408(13) 0.55864(13) 0.23946(18) 0.064(2) Uani 1 1 d . . . . .
C66C C 0.32081(12) 0.57685(13) 0.22178(18) 0.063(2) Uani 1 1 d . . . . .
C67C C 0.30042(14) 0.58424(15) 0.2153(2) 0.079(3) Uani 1 1 d . . . . .
H67C H 0.288708 0.576797 0.222062 0.095 Uiso 1 1 calc R U . . .
C68C C 0.29845(18) 0.60232(17) 0.1992(2) 0.092(3) Uani 1 1 d . . . . .
H68C H 0.285116 0.607247 0.194453 0.111 Uiso 1 1 calc R U . . .
C69C C 0.31556(18) 0.61382(16) 0.1896(2) 0.085(3) Uani 1 1 d . . . . .
H69C H 0.313739 0.626331 0.178493 0.102 Uiso 1 1 calc R U . . .
C70C C 0.33478(14) 0.60689(13) 0.19630(19) 0.069(2) Uani 1 1 d . . . . .
C71C C 0.33812(13) 0.58786(12) 0.21172(17) 0.062(2) Uani 1 1 d . . . . .
N1C N 0.38850(12) 0.50171(13) -0.06884(16) 0.0704(18) Uani 1 1 d . . . . .
N2C N 0.42894(9) 0.51445(9) -0.05288(13) 0.0550(15) Uani 1 1 d . . . . .
N3C N 0.44945(9) 0.49431(9) -0.00715(13) 0.0535(15) Uani 1 1 d . . . . .
H3CA H 0.436077 0.495541 -0.008850 0.064 Uiso 1 1 calc R U . . .
N4C N 0.42089(9) 0.47759(9) 0.03037(13) 0.0517(14) Uani 1 1 d . . . . .
N5C N 0.38350(8) 0.49414(9) 0.02811(13) 0.0536(15) Uani 1 1 d . . . . .
H5C H 0.394940 0.500656 0.023645 0.064 Uiso 1 1 calc R U . . .
N6C N 0.38568(10) 0.53190(10) 0.00090(14) 0.0628(17) Uani 1 1 d . . . . .
N7C N 0.42289(11) 0.55126(10) 0.00234(16) 0.0688(18) Uani 1 1 d . . . . .
H7CA H 0.419287 0.539993 0.012281 0.083 Uiso 1 1 calc R U . . .
N8C N 0.45390(12) 0.54432(11) 0.02352(16) 0.0696(18) Uani 1 1 d . . . . .
N9C N 0.48333(11) 0.53347(11) 0.04760(16) 0.0720(19) Uani 1 1 d . . . . .
H9C H 0.475970 0.522360 0.050641 0.086 Uiso 1 1 calc R U . . .
N10C N 0.48896(10) 0.50562(11) 0.09006(16) 0.0657(18) Uani 1 1 d . . . . .
N11C N 0.47415(10) 0.47965(12) 0.11923(16) 0.0655(18) Uani 1 1 d . . . . .
N12C N 0.45670(10) 0.45647(11) 0.14682(16) 0.0707(19) Uani 1 1 d . . . . .
H12D H 0.446653 0.461149 0.134999 0.085 Uiso 1 1 calc R U . . .
N13C N 0.41669(12) 0.45278(10) 0.15378(14) 0.0650(17) Uani 1 1 d . . . . .
N14C N 0.38562(11) 0.46507(10) 0.14008(14) 0.0590(16) Uani 1 1 d . . . . .
N15C N 0.35600(10) 0.47957(10) 0.12500(14) 0.0609(16) Uani 1 1 d . . . . .
H15C H 0.364166 0.486793 0.112793 0.073 Uiso 1 1 calc R U . . .
N16C N 0.34890(10) 0.51361(11) 0.09387(15) 0.0674(18) Uani 1 1 d . . . . .
N17C N 0.34692(12) 0.53072(11) 0.07674(16) 0.0700(18) Uani 1 1 d . . . . .
N18C N 0.34612(13) 0.56676(12) 0.04662(16) 0.080(2) Uani 1 1 d . . . . .
N19C N 0.38208(17) 0.58637(13) 0.0414(2) 0.093(3) Uani 1 1 d . . . . .
N21C N 0.4372(2) 0.61155(14) 0.0470(2) 0.104(3) Uani 1 1 d . . . . .
H21C H 0.430676 0.603090 0.059637 0.125 Uiso 1 1 calc R U . . .
N22C N 0.46451(18) 0.59901(13) 0.0718(2) 0.091(3) Uani 1 1 d . . . . .
N23C N 0.48977(15) 0.58316(13) 0.0987(2) 0.091(2) Uani 1 1 d . . . . .
N24C N 0.49747(12) 0.55396(12) 0.13783(18) 0.083(2) Uani 1 1 d . . . . .
H24E H 0.485993 0.558094 0.129014 0.099 Uiso 1 1 calc R U . . .
N25C N 0.47666(11) 0.53171(12) 0.16301(17) 0.0726(19) Uani 1 1 d . . . . .
N26C N 0.45299(10) 0.51070(11) 0.18566(16) 0.0657(17) Uani 1 1 d . . . . .
N27C N 0.41442(10) 0.50409(10) 0.19394(15) 0.0677(18) Uani 1 1 d . . . . .
H27E H 0.421001 0.513864 0.183862 0.081 Uiso 1 1 calc R U . . .
N28C N 0.38686(10) 0.52159(9) 0.17703(14) 0.0556(15) Uani 1 1 d . . . . .
N29C N 0.36220(10) 0.54288(10) 0.15814(14) 0.0587(16) Uani 1 1 d . . . . .
H29C H 0.372586 0.550237 0.151300 0.070 Uiso 1 1 calc R U . . .
N30C N 0.36094(12) 0.58018(10) 0.13069(15) 0.0699(18) Uani 1 1 d . . . . .
N31C N 0.39518(14) 0.60258(11) 0.12837(18) 0.079(2) Uani 1 1 d . . . . .
H31C H 0.393003 0.590976 0.138372 0.095 Uiso 1 1 calc R U . . .
N32C N 0.41628(11) 0.58719(11) 0.17557(18) 0.0712(19) Uani 1 1 d . . . . .
N33C N 0.39503(10) 0.56437(10) 0.21604(15) 0.0649(17) Uani 1 1 d . . . . .
H33D H 0.390220 0.573394 0.202509 0.078 Uiso 1 1 calc R U . . .
N34C N 0.35745(10) 0.58040(10) 0.21524(14) 0.0615(16) Uani 1 1 d . . . . .
N35C N 0.35193(16) 0.62058(11) 0.1902(2) 0.085(2) Uani 1 1 d . . . . .
O1C O 0.37017(10) 0.50164(10) -0.06073(15) 0.0873(18) Uani 1 1 d . . . . .
O2C O 0.39918(10) 0.48666(11) -0.06905(18) 0.096(2) Uani 1 1 d . . . . .
O3C O 0.47958(8) 0.50873(8) -0.02466(12) 0.0616(13) Uani 1 1 d . . . . .
O4C O 0.37117(8) 0.46790(8) 0.05733(12) 0.0616(13) Uani 1 1 d . . . . .
O5C O 0.40922(11) 0.57671(10) -0.02902(15) 0.0928(19) Uani 1 1 d . . . . .
O6C O 0.51538(10) 0.54716(11) 0.05569(14) 0.0935(19) Uani 1 1 d . . . . .
O7C O 0.46318(10) 0.43223(10) 0.18465(15) 0.0881(18) Uani 1 1 d . . . . .
O8C O 0.32199(9) 0.47641(9) 0.13745(14) 0.0764(16) Uani 1 1 d . . . . .
O9C O 0.42980(15) 0.63508(15) 0.0078(2) 0.155(4) Uani 1 1 d . . . . .
O10C O 0.53223(13) 0.56027(12) 0.13569(19) 0.106(2) Uani 1 1 d . . . . .
O11C O 0.42126(9) 0.47482(9) 0.22294(13) 0.0696(14) Uani 1 1 d . . . . .
O12C O 0.32733(9) 0.54128(9) 0.15700(13) 0.0751(15) Uani 1 1 d . . . . .
O13C O 0.42048(12) 0.62593(11) 0.11835(16) 0.111(2) Uani 1 1 d . . . . .
O14C O 0.38431(8) 0.53979(8) 0.25104(12) 0.0659(14) Uani 1 1 d . . . . .
O15C O 0.35167(12) 0.62975(10) 0.16527(17) 0.102(2) Uani 1 1 d . . . . .
O16C O 0.36546(12) 0.62247(10) 0.2097(2) 0.103(2) Uani 1 1 d . . . . .
C1D C 0.50510(15) 0.51651(13) 0.08382(19) 0.070(2) Uani 1 1 d . . . . .
C2D C 0.52497(13) 0.51362(15) 0.0985(2) 0.072(2) Uani 1 1 d . . . . .
H2D H 0.536326 0.521923 0.092775 0.086 Uiso 1 1 calc R U . . .
C3D C 0.52680(14) 0.49892(16) 0.1202(2) 0.076(2) Uani 1 1 d . . . . .
C4D C 0.51061(12) 0.48572(14) 0.1273(2) 0.065(2) Uani 1 1 d . . . . .
C5D C 0.51081(13) 0.46961(14) 0.1483(2) 0.070(2) Uani 1 1 d . . . . .
H5D H 0.523298 0.466054 0.158373 0.084 Uiso 1 1 calc R U . . .
C6D C 0.49340(14) 0.45848(14) 0.15500(19) 0.071(2) Uani 1 1 d . . . . .
H6D H 0.493711 0.447086 0.168924 0.086 Uiso 1 1 calc R U . . .
C7D C 0.47499(14) 0.46486(14) 0.1402(2) 0.069(2) Uani 1 1 d . . . . .
C8D C 0.49110(14) 0.49026(15) 0.11155(19) 0.070(2) Uani 1 1 d . . . . .
C9D C 0.42821(14) 0.43947(15) 0.1708(2) 0.075(3) Uani 1 1 d . . . . .
C10D C 0.42037(15) 0.42364(13) 0.18976(17) 0.068(2) Uani 1 1 d . . . . .
H10D H 0.429208 0.414812 0.201248 0.081 Uiso 1 1 calc R U . . .
C11D C 0.39975(15) 0.42141(14) 0.1911(2) 0.074(2) Uani 1 1 d . . . . .
C12D C 0.38711(14) 0.43595(13) 0.17554(17) 0.063(2) Uani 1 1 d . . . . .
C13D C 0.36550(15) 0.43559(14) 0.1761(2) 0.074(2) Uani 1 1 d . . . . .
H13D H 0.358563 0.425375 0.187991 0.088 Uiso 1 1 calc R U . . .
C14D C 0.35487(13) 0.44940(12) 0.16023(18) 0.061(2) Uani 1 1 d . . . . .
H14D H 0.340323 0.449383 0.160793 0.073 Uiso 1 1 calc R U . . .
C15D C 0.36575(13) 0.46436(13) 0.14219(16) 0.059(2) Uani 1 1 d . . . . .
C16D C 0.39648(13) 0.45090(13) 0.15673(19) 0.062(2) Uani 1 1 d . . . . .
C17D C 0.33242(13) 0.50386(12) 0.10465(18) 0.061(2) Uani 1 1 d . . . . .
C18D C 0.31254(14) 0.51086(14) 0.0985(2) 0.072(2) Uani 1 1 d . . . . .
H18D H 0.300746 0.503940 0.106103 0.087 Uiso 1 1 calc R U . . .
C19D C 0.31120(15) 0.52855(15) 0.0805(2) 0.077(2) Uani 1 1 d . . . . .
H19D H 0.298156 0.534275 0.075963 0.093 Uiso 1 1 calc R U . . .
C20D C 0.32846(15) 0.53781(13) 0.0693(2) 0.070(2) Uani 1 1 d . . . . .
C21D C 0.32842(17) 0.55655(14) 0.0493(2) 0.077(2) Uani 1 1 d . . . . .
C22D C 0.31097(18) 0.56246(15) 0.0350(2) 0.089(3) Uani 1 1 d . . . . .
H22D H 0.298676 0.554816 0.037135 0.107 Uiso 1 1 calc R U . . .
C23D C 0.3117(2) 0.58067(19) 0.0164(3) 0.110(4) Uani 1 1 d . . . . .
H23D H 0.299901 0.585131 0.005253 0.133 Uiso 1 1 calc R U . . .
C24D C 0.3295(2) 0.59171(18) 0.0146(3) 0.103(3) Uani 1 1 d . . . . .
H24F H 0.329939 0.604415 0.003663 0.123 Uiso 1 1 calc R U . . .
C25D C 0.34655(18) 0.58409(17) 0.0287(2) 0.088(3) Uani 1 1 d . . . . .
C26D C 0.3662(2) 0.59432(17) 0.0255(3) 0.095(3) Uani 1 1 d . . . . .
C27D C 0.3692(2) 0.61166(18) 0.0068(3) 0.105(3) Uani 1 1 d . . . . .
H27F H 0.358245 0.617133 -0.005238 0.126 Uiso 1 1 calc R U . . .
C28D C 0.3881(3) 0.6207(2) 0.0059(3) 0.118(4) Uani 1 1 d . . . . .
H28D H 0.390270 0.632515 -0.006760 0.141 Uiso 1 1 calc R U . . .
C29D C 0.4037(3) 0.61270(18) 0.0234(3) 0.111(4) Uani 1 1 d . . . . .
N20C N 0.40073(16) 0.59506(13) 0.0412(2) 0.099(3) Uani 1 1 d . . . . .
C31D C 0.4580(2) 0.61272(18) 0.0537(3) 0.097(3) Uani 1 1 d . . . . .
C32D C 0.4710(2) 0.62844(16) 0.0385(3) 0.109(4) Uani 1 1 d . . . . .
H32D H 0.465565 0.638544 0.024732 0.131 Uiso 1 1 calc R U . . .
C33D C 0.4911(2) 0.62741(18) 0.0457(3) 0.103(4) Uani 1 1 d . . . . .
H33E H 0.500224 0.636898 0.036284 0.124 Uiso 1 1 calc R U . . .
C34D C 0.4989(2) 0.61261(19) 0.0669(3) 0.108(4) Uani 1 1 d . . . . .
C35D C 0.5193(2) 0.61043(17) 0.0760(3) 0.093(3) Uani 1 1 d . . . . .
C36D C 0.5252(2) 0.59471(19) 0.0953(3) 0.112(4) Uani 1 1 d . . . . .
H36D H 0.539141 0.593007 0.101142 0.134 Uiso 1 1 calc R U . . .
C37D C 0.50987(19) 0.58100(16) 0.1063(2) 0.089(3) Uani 1 1 d . . . . .
C38D C 0.4845(2) 0.59831(17) 0.0791(3) 0.092(3) Uani 1 1 d . . . . .
C39D C 0.49553(18) 0.53825(15) 0.1595(2) 0.081(3) Uani 1 1 d . . . . .
C40D C 0.51237(14) 0.52937(16) 0.1756(2) 0.077(3) Uani 1 1 d . . . . .
H40D H 0.525837 0.534523 0.172630 0.092 Uiso 1 1 calc R U . . .
C41D C 0.50889(14) 0.51328(16) 0.1955(2) 0.079(3) Uani 1 1 d . . . . .
H41D H 0.519979 0.507374 0.206768 0.095 Uiso 1 1 calc R U . . .
C42D C 0.48921(12) 0.50545(14) 0.19928(19) 0.064(2) Uani 1 1 d . . . . .
C43D C 0.48420(14) 0.48861(14) 0.21743(19) 0.071(2) Uani 1 1 d . . . . .
C44D C 0.46360(12) 0.48288(14) 0.22007(19) 0.066(2) Uani 1 1 d . . . . .
H44D H 0.459624 0.471231 0.232018 0.079 Uiso 1 1 calc R U . . .
C45D C 0.44920(13) 0.49487(14) 0.20456(19) 0.065(2) Uani 1 1 d . . . . .
C46D C 0.47328(14) 0.51587(14) 0.1832(2) 0.071(2) Uani 1 1 d . . . . .
C47D C 0.39322(12) 0.50523(12) 0.19332(19) 0.060(2) Uani 1 1 d . . . . .
C48D C 0.38021(13) 0.49164(12) 0.20804(17) 0.060(2) Uani 1 1 d . . . . .
H48D H 0.385241 0.480180 0.219482 0.073 Uiso 1 1 calc R U . . .
C49D C 0.35990(13) 0.49545(13) 0.20539(18) 0.064(2) Uani 1 1 d . . . . .
H49D H 0.350501 0.486328 0.215163 0.077 Uiso 1 1 calc R U . . .
C50D C 0.35235(12) 0.51204(13) 0.18906(18) 0.062(2) Uani 1 1 d . . . . .
H50D H 0.338097 0.514712 0.187243 0.075 Uiso 1 1 calc R U . . .
C51D C 0.36733(13) 0.52479(12) 0.17519(18) 0.059(2) Uani 1 1 d . . . . .
C1A C 0.31986(17) 0.39048(15) 0.30133(19) 0.078(3) Uani 1 1 d . . . . .
C2A C 0.30023(18) 0.38585(17) 0.3055(2) 0.085(3) Uani 1 1 d . . . . .
H2A H 0.296512 0.373316 0.315289 0.102 Uiso 1 1 calc R U . . .
C3A C 0.28531(19) 0.39918(19) 0.2955(2) 0.096(3) Uani 1 1 d . . . . .
H3A H 0.271277 0.396083 0.299036 0.116 Uiso 1 1 calc R U . . .
C4A C 0.29074(15) 0.41718(16) 0.2803(2) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.280419 0.426423 0.273426 0.097 Uiso 1 1 calc R U . . .
C5A C 0.31142(14) 0.42176(13) 0.27501(18) 0.066(2) Uani 1 1 d . . . . .
C6A C 0.31790(12) 0.43994(12) 0.25780(16) 0.0581(19) Uani 1 1 d . . . . .
C7A C 0.33811(13) 0.44367(12) 0.25501(17) 0.059(2) Uani 1 1 d . . . . .
H7A H 0.342833 0.455225 0.243505 0.071 Uiso 1 1 calc R U . . .
C8A C 0.35224(13) 0.43009(13) 0.26949(17) 0.060(2) Uani 1 1 d . . . . .
C9A C 0.32708(15) 0.40845(14) 0.28714(18) 0.071(2) Uani 1 1 d . . . . .
C10A C 0.37486(14) 0.43529(13) 0.26722(19) 0.065(2) Uani 1 1 d . . . . .
C11A C 0.40836(13) 0.42445(12) 0.28773(18) 0.061(2) Uani 1 1 d . . . . .
C12A C 0.42058(13) 0.43571(13) 0.26814(18) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.414795 0.445158 0.253611 0.079 Uiso 1 1 calc R U . . .
C13A C 0.44227(15) 0.43297(15) 0.2700(2) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.450936 0.441361 0.257453 0.095 Uiso 1 1 calc R U . . .
C14A C 0.45085(14) 0.41858(15) 0.2894(2) 0.079(3) Uani 1 1 d . . . . .
H14A H 0.465194 0.416167 0.288652 0.095 Uiso 1 1 calc R U . . .
C15A C 0.43854(14) 0.40735(14) 0.3103(2) 0.071(2) Uani 1 1 d . . . . .
C16A C 0.44604(14) 0.39216(15) 0.3312(2) 0.078(3) Uani 1 1 d . . . . .
C17A C 0.43323(17) 0.38244(17) 0.3517(3) 0.095(3) Uani 1 1 d . . . . .
H17A H 0.438102 0.372256 0.365892 0.114 Uiso 1 1 calc R U . . .
C18A C 0.41223(14) 0.38826(14) 0.3510(2) 0.075(2) Uani 1 1 d . . . . .
C19A C 0.41691(13) 0.41062(13) 0.3105(2) 0.067(2) Uani 1 1 d . . . . .
C20A C 0.39777(16) 0.37895(14) 0.3753(2) 0.080(3) Uani 1 1 d . . . . .
C21A C 0.36185(15) 0.38422(14) 0.3909(2) 0.077(2) Uani 1 1 d . . . . .
C22A C 0.35864(16) 0.36733(13) 0.4095(2) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.369750 0.358543 0.414577 0.098 Uiso 1 1 calc R U . . .
C23A C 0.33909(19) 0.36304(16) 0.4208(3) 0.095(3) Uani 1 1 d . . . . .
H23A H 0.337111 0.351299 0.433712 0.114 Uiso 1 1 calc R U . . .
C24A C 0.32280(19) 0.37516(16) 0.4140(3) 0.095(3) Uani 1 1 d . . . . .
H24A H 0.309589 0.371766 0.421832 0.114 Uiso 1 1 calc R U . . .
C25A C 0.32558(15) 0.39289(15) 0.3952(2) 0.082(3) Uani 1 1 d . . . . .
C26A C 0.30966(15) 0.40620(15) 0.3858(3) 0.086(3) Uani 1 1 d . . . . .
C27A C 0.31354(14) 0.42357(15) 0.3693(2) 0.077(2) Uani 1 1 d . . . . .
H27A H 0.302673 0.432415 0.363210 0.093 Uiso 1 1 calc R U . . .
C28A C 0.33381(13) 0.42823(13) 0.36123(19) 0.065(2) Uani 1 1 d . . . . .
C29A C 0.34491(15) 0.39858(14) 0.3843(2) 0.073(2) Uani 1 1 d . . . . .
C30A C 0.33776(13) 0.44768(13) 0.34424(18) 0.062(2) Uani 1 1 d . . . . .
C31A C 0.36635(12) 0.46829(13) 0.32210(19) 0.064(2) Uani 1 1 d . . . . .
C32A C 0.35457(13) 0.48276(12) 0.30617(17) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.340021 0.482553 0.306459 0.071 Uiso 1 1 calc R U . . .
C33A C 0.36564(14) 0.49755(13) 0.28983(19) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.358181 0.507661 0.278516 0.082 Uiso 1 1 calc R U . . .
C34A C 0.38658(13) 0.49849(13) 0.28897(18) 0.065(2) Uani 1 1 d . . . . .
H34A H 0.393781 0.508676 0.277434 0.078 Uiso 1 1 calc R U . . .
C35A C 0.39654(13) 0.48328(13) 0.30640(18) 0.059(2) Uani 1 1 d . . . . .
C36A C 0.43240(15) 0.49437(15) 0.2976(2) 0.069(2) Uani 1 1 d . . . . .
C37A C 0.50612(16) 0.41617(18) 0.4013(2) 0.088(3) Uani 1 1 d . . . . .
C38A C 0.4028(2) 0.3700(2) 0.4858(3) 0.105(3) Uani 1 1 d . . . . .
C39A C 0.33447(13) 0.51229(13) 0.3706(2) 0.065(2) Uani 1 1 d . . . . .
C40A C 0.45591(15) 0.54319(16) 0.3441(2) 0.074(2) Uani 1 1 d . . . . .
C41A C 0.49204(16) 0.44869(16) 0.46070(19) 0.079(3) Uani 1 1 d . . . . .
C42A C 0.39198(14) 0.42951(16) 0.5205(2) 0.076(2) Uani 1 1 d . . . . .
C43A C 0.37391(14) 0.44239(13) 0.51729(18) 0.067(2) Uani 1 1 d . . . . .
C44A C 0.35558(15) 0.43574(14) 0.5321(2) 0.077(2) Uani 1 1 d . . . . .
H44A H 0.355467 0.423550 0.544385 0.093 Uiso 1 1 calc R U . . .
C45A C 0.33825(13) 0.44693(14) 0.5287(2) 0.071(2) Uani 1 1 d . . . . .
C46A C 0.33883(12) 0.46539(11) 0.51047(18) 0.0590(19) Uani 1 1 d . . . . .
C47A C 0.32101(12) 0.47708(13) 0.50498(19) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.308129 0.472649 0.512840 0.080 Uiso 1 1 calc R U . . .
C48A C 0.32255(12) 0.49470(12) 0.48836(17) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.310572 0.502568 0.484512 0.071 Uiso 1 1 calc R U . . .
C49A C 0.34149(11) 0.50167(12) 0.47660(17) 0.0557(19) Uani 1 1 d . . . . .
H49A H 0.342023 0.514202 0.465252 0.067 Uiso 1 1 calc R U . . .
C50A C 0.35901(11) 0.49085(12) 0.48114(16) 0.0529(18) Uani 1 1 d . . . . .
C51A C 0.35772(11) 0.47119(11) 0.49787(16) 0.0514(18) Uani 1 1 d . . . . .
C52A C 0.38213(11) 0.51361(12) 0.45263(17) 0.0521(18) Uani 1 1 d . . . . .
C53A C 0.40355(11) 0.52165(12) 0.45072(16) 0.0527(18) Uani 1 1 d . . . . .
C54A C 0.40678(12) 0.53898(12) 0.43169(16) 0.0576(19) Uani 1 1 d . . . . .
H54A H 0.395743 0.544990 0.420392 0.069 Uiso 1 1 calc R U . . .
C55A C 0.42640(12) 0.54719(12) 0.42967(16) 0.0559(19) Uani 1 1 d . . . . .
C56A C 0.44240(11) 0.53786(12) 0.44655(17) 0.0560(19) Uani 1 1 d . . . . .
C57A C 0.46303(13) 0.54456(13) 0.44576(18) 0.065(2) Uani 1 1 d . . . . .
H57A H 0.466540 0.556191 0.433435 0.078 Uiso 1 1 calc R U . . .
C58A C 0.47757(12) 0.53491(13) 0.46188(19) 0.065(2) Uani 1 1 d . . . . .
H58A H 0.491389 0.539324 0.460068 0.078 Uiso 1 1 calc R U . . .
C59A C 0.47280(12) 0.51830(14) 0.48156(18) 0.067(2) Uani 1 1 d . . . . .
H59A H 0.483423 0.511844 0.493203 0.080 Uiso 1 1 calc R U . . .
C60A C 0.45328(11) 0.51123(12) 0.48432(17) 0.0571(19) Uani 1 1 d . . . . .
C61A C 0.43715(11) 0.52080(12) 0.46575(16) 0.0561(19) Uani 1 1 d . . . . .
C62A C 0.45905(14) 0.48252(13) 0.52065(18) 0.066(2) Uani 1 1 d . . . . .
C63A C 0.44729(13) 0.46951(13) 0.54460(18) 0.065(2) Uani 1 1 d . . . . .
C64A C 0.45889(13) 0.45455(14) 0.56053(18) 0.068(2) Uani 1 1 d . . . . .
H64A H 0.472978 0.452428 0.555969 0.082 Uiso 1 1 calc R U . . .
C65A C 0.44924(14) 0.44360(14) 0.5821(2) 0.075(2) Uani 1 1 d . . . . .
C66A C 0.42770(13) 0.44688(15) 0.5887(2) 0.079(3) Uani 1 1 d . . . . .
C67A C 0.41716(15) 0.43542(17) 0.6109(2) 0.094(3) Uani 1 1 d . . . . .
H67A H 0.424082 0.425349 0.623118 0.113 Uiso 1 1 calc R U . . .
C68A C 0.39615(17) 0.4389(2) 0.6152(2) 0.114(4) Uani 1 1 d . . . . .
H68A H 0.388645 0.430400 0.629276 0.137 Uiso 1 1 calc R U . . .
C69A C 0.38625(15) 0.45435(18) 0.5994(2) 0.094(3) Uani 1 1 d . . . . .
H69A H 0.372041 0.456619 0.602771 0.113 Uiso 1 1 calc R U . . .
C70A C 0.39701(12) 0.46656(15) 0.57878(18) 0.074(2) Uani 1 1 d . . . . .
C71A C 0.41810(13) 0.46264(14) 0.57147(18) 0.067(2) Uani 1 1 d . . . . .
K1A K 0.37570(4) 0.44691(4) 0.42857(5) 0.1005(7) Uani 1 1 d . . . . .
N1A N 0.33542(15) 0.37416(12) 0.3092(2) 0.084(2) Uani 1 1 d . . . . .
N2A N 0.34747(11) 0.41324(10) 0.28432(15) 0.0656(17) Uani 1 1 d . . . . .
N3A N 0.38708(10) 0.42427(10) 0.28571(14) 0.0599(16) Uani 1 1 d . . . . .
H3AA H 0.380841 0.415649 0.298467 0.072 Uiso 1 1 calc R U . . .
N4A N 0.40436(11) 0.40112(11) 0.33071(15) 0.0677(18) Uani 1 1 d . . . . .
N5A N 0.38004(11) 0.38981(11) 0.37646(16) 0.0719(18) Uani 1 1 d . . . . .
H5A H 0.380118 0.401780 0.366926 0.086 Uiso 1 1 calc R U . . .
N6A N 0.34964(10) 0.41595(11) 0.36805(15) 0.0655(17) Uani 1 1 d . . . . .
N7A N 0.35776(11) 0.45171(9) 0.33907(14) 0.0605(16) Uani 1 1 d . . . . .
H7AA H 0.366525 0.442966 0.347252 0.073 Uiso 1 1 calc R U . . .
N8A N 0.38683(11) 0.46893(10) 0.32235(14) 0.0634(17) Uani 1 1 d . . . . .
N9A N 0.41812(10) 0.48197(10) 0.30885(14) 0.0620(16) Uani 1 1 d . . . . .
H9A H 0.422731 0.471337 0.319442 0.074 Uiso 1 1 calc R U . . .
N10A N 0.45522(11) 0.47205(12) 0.32582(15) 0.0692(18) Uani 1 1 d . . . . .
N11A N 0.47489(12) 0.45008(13) 0.35507(17) 0.078(2) Uani 1 1 d . . . . .
N12A N 0.49160(12) 0.42718(15) 0.38619(19) 0.091(2) Uani 1 1 d . . . . .
H12B H 0.478986 0.423235 0.390290 0.109 Uiso 1 1 calc R U . . .
N13A N 0.47716(14) 0.39861(15) 0.4223(2) 0.090(2) Uani 1 1 d . . . . .
N14A N 0.44752(15) 0.38553(15) 0.4434(2) 0.100(3) Uani 1 1 d . . . . .
N15A N 0.41679(17) 0.37670(15) 0.4645(2) 0.112(3) Uani 1 1 d . . . . .
H15A H 0.412043 0.384342 0.449082 0.135 Uiso 1 1 calc R U . . .
N16A N 0.38320(13) 0.39730(12) 0.46254(19) 0.090(2) Uani 1 1 d . . . . .
N17A N 0.36540(14) 0.40756(11) 0.45849(17) 0.081(2) Uani 1 1 d . . . . .
N18A N 0.33234(11) 0.43135(12) 0.45060(17) 0.0751(19) Uani 1 1 d . . . . .
N19A N 0.33817(11) 0.46606(11) 0.41779(16) 0.0705(19) Uani 1 1 d . . . . .
N20A N 0.34278(10) 0.48249(10) 0.40059(15) 0.0638(17) Uani 1 1 d . . . . .
N21A N 0.35484(11) 0.51474(10) 0.36984(15) 0.0634(17) Uani 1 1 d . . . . .
H21A H 0.361717 0.506138 0.381804 0.076 Uiso 1 1 calc R U . . .
N22A N 0.38681(11) 0.52561(10) 0.35822(14) 0.0617(16) Uani 1 1 d . . . . .
N23A N 0.41991(11) 0.53467(11) 0.34928(14) 0.0630(17) Uani 1 1 d . . . . .
N24A N 0.45799(10) 0.52795(11) 0.36520(15) 0.0697(18) Uani 1 1 d . . . . .
H24B H 0.446283 0.522868 0.371865 0.084 Uiso 1 1 calc R U . . .
N25A N 0.47157(11) 0.50272(13) 0.39611(15) 0.0712(19) Uani 1 1 d . . . . .
N26A N 0.48295(11) 0.47667(13) 0.42712(15) 0.073(2) Uani 1 1 d . . . . .
N27A N 0.47171(13) 0.44662(13) 0.46464(17) 0.085(2) Uani 1 1 d . . . . .
H27B H 0.464234 0.454767 0.452755 0.103 Uiso 1 1 calc R U . . .
N28A N 0.44062(11) 0.43933(11) 0.48571(16) 0.0705(19) Uani 1 1 d . . . . .
N29A N 0.40862(12) 0.43650(11) 0.50465(17) 0.077(2) Uani 1 1 d . . . . .
H29A H 0.406634 0.447506 0.493066 0.092 Uiso 1 1 calc R U . . .
N30A N 0.37527(10) 0.45978(10) 0.50120(14) 0.0600(16) Uani 1 1 d . . . . .
N31A N 0.37863(9) 0.49773(9) 0.47228(13) 0.0541(15) Uani 1 1 d . . . . .
H31A H 0.389303 0.491247 0.480077 0.065 Uiso 1 1 calc R U . . .
N32A N 0.41788(9) 0.51285(9) 0.46828(13) 0.0526(15) Uani 1 1 d . . . . .
N33A N 0.44692(10) 0.49556(11) 0.50414(14) 0.0669(18) Uani 1 1 d . . . . .
H33B H 0.433610 0.493900 0.506224 0.080 Uiso 1 1 calc R U . . .
N34A N 0.42825(10) 0.47349(10) 0.54851(14) 0.0609(16) Uani 1 1 d . . . . .
N35A N 0.38555(12) 0.48333(13) 0.56496(16) 0.0709(19) Uani 1 1 d . . . . .
O1A O 0.33248(12) 0.36473(10) 0.33338(16) 0.097(2) Uani 1 1 d . . . . .
O2A O 0.34890(12) 0.37083(10) 0.29029(18) 0.100(2) Uani 1 1 d . . . . .
O3A O 0.38054(8) 0.44909(8) 0.24936(12) 0.0641(13) Uani 1 1 d . . . . .
O4A O 0.40277(11) 0.36464(10) 0.39180(15) 0.097(2) Uani 1 1 d . . . . .
O5A O 0.32394(9) 0.45892(9) 0.33575(13) 0.0731(15) Uani 1 1 d . . . . .
O6A O 0.42982(9) 0.50977(10) 0.28182(14) 0.0769(16) Uani 1 1 d . . . . .
O7A O 0.52419(12) 0.41895(13) 0.39832(18) 0.114(2) Uani 1 1 d . . . . .
O8A O 0.40591(14) 0.35640(13) 0.50506(19) 0.130(3) Uani 1 1 d . . . . .
O9A O 0.32204(9) 0.52330(9) 0.35686(13) 0.0785(16) Uani 1 1 d . . . . .
O10A O 0.46969(11) 0.55328(11) 0.33209(15) 0.0889(18) Uani 1 1 d . . . . .
O11A O 0.50526(10) 0.43677(10) 0.47174(13) 0.0892(19) Uani 1 1 d . . . . .
O12A O 0.39169(10) 0.41367(10) 0.53651(15) 0.0901(18) Uani 1 1 d . . . . .
O13A O 0.36863(8) 0.52205(8) 0.43677(11) 0.0599(13) Uani 1 1 d . . . . .
O14A O 0.47761(8) 0.48088(9) 0.51799(12) 0.0728(15) Uani 1 1 d . . . . .
O15A O 0.39502(9) 0.49866(11) 0.55498(16) 0.0849(17) Uani 1 1 d . . . . .
O16A O 0.36670(9) 0.48242(10) 0.56424(12) 0.0762(16) Uani 1 1 d . . . . .
C1B C 0.45370(13) 0.48843(15) 0.30817(19) 0.068(2) Uani 1 1 d . . . . .
C2B C 0.47028(15) 0.50065(15) 0.29774(19) 0.076(2) Uani 1 1 d . . . . .
H2B H 0.468375 0.512260 0.284540 0.091 Uiso 1 1 calc R U . . .
C3B C 0.48957(15) 0.49452(19) 0.3081(2) 0.091(3) Uani 1 1 d . . . . .
C4B C 0.49182(17) 0.47732(17) 0.3273(2) 0.083(3) Uani 1 1 d . . . . .
C5B C 0.51112(14) 0.4692(2) 0.3390(3) 0.091(3) Uani 1 1 d . . . . .
H5B H 0.523642 0.475797 0.333821 0.109 Uiso 1 1 calc R U . . .
C6B C 0.51119(18) 0.4519(2) 0.3576(3) 0.103(4) Uani 1 1 d . . . . .
H6B H 0.523720 0.446112 0.364655 0.124 Uiso 1 1 calc R U . . .
C7B C 0.49286(14) 0.44332(17) 0.3657(2) 0.076(3) Uani 1 1 d . . . . .
C8B C 0.47411(14) 0.46628(17) 0.3360(2) 0.077(3) Uani 1 1 d . . . . .
C9B C 0.49703(19) 0.39994(18) 0.4217(2) 0.090(3) Uani 1 1 d . . . . .
C10B C 0.51082(19) 0.38691(19) 0.4394(3) 0.104(4) Uani 1 1 d . . . . .
H10B H 0.525302 0.387954 0.438007 0.124 Uiso 1 1 calc R U . . .
C11B C 0.5007(2) 0.3723(2) 0.4591(3) 0.114(4) Uani 1 1 d . . . . .
C12B C 0.47958(19) 0.37047(18) 0.4611(3) 0.094(3) Uani 1 1 d . . . . .
C13B C 0.4687(3) 0.35742(19) 0.4807(3) 0.114(4) Uani 1 1 d . . . . .
H13B H 0.475823 0.347733 0.493252 0.136 Uiso 1 1 calc R U . . .
C14B C 0.4480(2) 0.35825(18) 0.4823(3) 0.108(4) Uani 1 1 d . . . . .
H14B H 0.440633 0.349026 0.495357 0.130 Uiso 1 1 calc R U . . .
C15B C 0.4377(2) 0.37295(19) 0.4642(3) 0.104(3) Uani 1 1 d . . . . .
C16B C 0.4680(2) 0.38477(19) 0.4419(3) 0.105(4) Uani 1 1 d . . . . .
C17B C 0.38318(19) 0.38072(16) 0.4816(3) 0.092(3) Uani 1 1 d . . . . .
C18B C 0.3662(2) 0.37440(18) 0.4979(3) 0.106(3) Uani 1 1 d . . . . .
H18B H 0.366669 0.363103 0.511999 0.127 Uiso 1 1 calc R U . . .
C19B C 0.34848(19) 0.38503(16) 0.4930(3) 0.100(3) Uani 1 1 d . . . . .
H19B H 0.336205 0.380898 0.503219 0.119 Uiso 1 1 calc R U . . .
C20B C 0.34841(17) 0.40140(15) 0.4737(2) 0.081(3) Uani 1 1 d . . . . .
C21B C 0.33009(16) 0.41362(15) 0.4662(2) 0.079(2) Uani 1 1 d . . . . .
C22B C 0.31078(19) 0.40655(18) 0.4764(3) 0.107(3) Uani 1 1 d . . . . .
H22B H 0.309303 0.393932 0.487322 0.129 Uiso 1 1 calc R U . . .
C23B C 0.29397(19) 0.41892(18) 0.4696(3) 0.104(3) Uani 1 1 d . . . . .
H23B H 0.280705 0.414524 0.475830 0.125 Uiso 1 1 calc R U . . .
C24B C 0.29606(16) 0.43741(18) 0.4541(3) 0.099(3) Uani 1 1 d . . . . .
H24C H 0.284619 0.446131 0.450806 0.119 Uiso 1 1 calc R U . . .
C25B C 0.31552(15) 0.44283(13) 0.4435(2) 0.074(2) Uani 1 1 d . . . . .
C26B C 0.31865(14) 0.46153(13) 0.4247(2) 0.068(2) Uani 1 1 d . . . . .
C27B C 0.30284(15) 0.47353(15) 0.4137(2) 0.076(2) Uani 1 1 d . . . . .
H27C H 0.289038 0.470182 0.418618 0.092 Uiso 1 1 calc R U . . .
C28B C 0.30724(14) 0.49026(15) 0.3958(2) 0.075(2) Uani 1 1 d . . . . .
H28B H 0.296727 0.498750 0.387451 0.089 Uiso 1 1 calc R U . . .
C29B C 0.32784(14) 0.49434(13) 0.39012(19) 0.065(2) Uani 1 1 d . . . . .
C30B C 0.36676(13) 0.52848(12) 0.35351(17) 0.061(2) Uani 1 1 d . . . . .
C31B C 0.35884(14) 0.54367(13) 0.33476(19) 0.067(2) Uani 1 1 d . . . . .
H31B H 0.344450 0.544972 0.332106 0.080 Uiso 1 1 calc R U . . .
C32B C 0.37196(14) 0.55696(14) 0.31987(18) 0.067(2) Uani 1 1 d . . . . .
H32B H 0.366723 0.567832 0.307339 0.081 Uiso 1 1 calc R U . . .
C33B C 0.39336(13) 0.55434(12) 0.32333(18) 0.063(2) Uani 1 1 d . . . . .
C34B C 0.40832(15) 0.56709(12) 0.30956(18) 0.067(2) Uani 1 1 d . . . . .
C35B C 0.42917(14) 0.56366(13) 0.31566(18) 0.068(2) Uani 1 1 d . . . . .
H35B H 0.439685 0.571899 0.306772 0.081 Uiso 1 1 calc R U . . .
C36B C 0.43333(13) 0.54706(14) 0.33600(19) 0.066(2) Uani 1 1 d . . . . .
C37B C 0.39981(14) 0.53826(12) 0.34333(19) 0.062(2) Uani 1 1 d . . . . .
C38B C 0.47531(13) 0.51858(16) 0.3786(2) 0.071(2) Uani 1 1 d . . . . .
C39B C 0.49486(15) 0.52650(16) 0.3710(2) 0.082(3) Uani 1 1 d . . . . .
H39B H 0.496691 0.537995 0.357581 0.099 Uiso 1 1 calc R U . . .
C40B C 0.51150(14) 0.51596(16) 0.3850(3) 0.087(3) Uani 1 1 d . . . . .
H40B H 0.525097 0.520559 0.381403 0.105 Uiso 1 1 calc R U . . .
C41B C 0.50819(15) 0.49928(15) 0.4037(2) 0.076(3) Uani 1 1 d . . . . .
C42B C 0.52345(13) 0.48647(19) 0.4188(3) 0.088(3) Uani 1 1 d . . . . .
C43B C 0.51867(15) 0.47012(16) 0.4359(2) 0.077(2) Uani 1 1 d . . . . .
H43B H 0.528957 0.461581 0.444753 0.092 Uiso 1 1 calc R U . . .
C44B C 0.49836(14) 0.46609(16) 0.4402(2) 0.077(3) Uani 1 1 d . . . . .
C45B C 0.48759(13) 0.49252(16) 0.41025(19) 0.068(2) Uani 1 1 d . . . . .
C46B C 0.46060(15) 0.43389(16) 0.4841(2) 0.081(3) Uani 1 1 d . . . . .
C47B C 0.46864(18) 0.41736(16) 0.5016(2) 0.091(3) Uani 1 1 d . . . . .
H47B H 0.482751 0.413866 0.500787 0.109 Uiso 1 1 calc R U . . .
C48B C 0.45515(17) 0.40674(16) 0.5194(2) 0.090(3) Uani 1 1 d . . . . .
H48B H 0.459989 0.395423 0.531403 0.108 Uiso 1 1 calc R U . . .
C49B C 0.43535(16) 0.41155(14) 0.5209(2) 0.081(3) Uani 1 1 d . . . . .
H49B H 0.426076 0.403563 0.533006 0.097 Uiso 1 1 calc R U . . .
C50B C 0.42868(14) 0.42850(13) 0.5042(2) 0.070(2) Uani 1 1 d . . . . .
C1T C 0.42516(17) 0.42703(14) 0.3994(4) 0.061(5) Uiso 0.531(17) 1 d D . P A 1
H1TA H 0.415094 0.423944 0.416186 0.073 Uiso 0.531(17) 1 calc R U P A 1
H1TB H 0.423689 0.416734 0.382379 0.073 Uiso 0.531(17) 1 calc R U P A 1
C2T C 0.42188(16) 0.44807(13) 0.3867(2) 0.092(3) Uani 1 1 d D . . . .
H2T H 0.430307 0.449929 0.367241 0.110 Uiso 0.531(17) 1 calc R U P A 1
H2TA H 0.428352 0.452832 0.366647 0.110 Uiso 0.469(17) 1 calc R U P A 2
C3T C 0.42547(15) 0.46601(16) 0.4087(2) 0.087(3) Uani 1 1 d . . . . .
H3T H 0.440508 0.466228 0.413150 0.104 Uiso 1 1 calc R U . . .
C4T C 0.42016(13) 0.48691(15) 0.3965(2) 0.074(2) Uani 1 1 d . . . . .
H4TA H 0.425656 0.497398 0.411095 0.089 Uiso 1 1 calc R U . . .
H4TB H 0.426700 0.488945 0.375660 0.089 Uiso 1 1 calc R U . . .
O1T O 0.44581(14) 0.42681(17) 0.4120(2) 0.075(5) Uiso 0.531(17) 1 d D . P A 1
H1T H 0.449814 0.414644 0.413810 0.113 Uiso 0.531(17) 1 calc R U P A 1
O2T O 0.40025(9) 0.44596(9) 0.37789(14) 0.0798(16) Uani 1 1 d . . . . .
H2TB H 0.397329 0.454676 0.364036 0.06(2) Uiso 1 1 calc R . . . .
O3T O 0.41542(9) 0.46272(9) 0.43903(13) 0.0805(17) Uani 1 1 d . . . . .
H3TA H 0.424145 0.459076 0.452464 0.7(4) Uiso 1 1 calc R . . . .
O4T O 0.39898(9) 0.48953(9) 0.39354(13) 0.0770(16) Uani 1 1 d . . . . .
H4T H 0.396549 0.498146 0.379305 0.115 Uiso 1 1 calc R U . . .
C5T C 0.42412(14) 0.50052(13) 0.1074(2) 0.072(2) Uani 1 1 d . . . . .
H5TA H 0.428751 0.489915 0.092318 0.086 Uiso 1 1 calc R U . . .
H5TB H 0.430134 0.497334 0.128280 0.086 Uiso 1 1 calc R U . . .
C6T C 0.43164(15) 0.52127(15) 0.0966(2) 0.080(3) Uani 1 1 d . . . . .
H6T H 0.446765 0.519965 0.093461 0.096 Uiso 1 1 calc R U . . .
C7T C 0.42851(15) 0.53846(12) 0.1188(3) 0.090(3) Uani 1 1 d D . . . .
H7T H 0.436016 0.535361 0.138793 0.108 Uiso 0.547(18) 1 calc R U P B 1
H7TA H 0.434180 0.533121 0.139103 0.108 Uiso 0.453(18) 1 calc R U P B 2
C8T C 0.43549(19) 0.55876(14) 0.1068(5) 0.074(6) Uiso 0.547(18) 1 d D . P B 1
H8TA H 0.427064 0.563044 0.088583 0.089 Uiso 0.547(18) 1 calc R U P B 1
H8TB H 0.434209 0.569258 0.123594 0.089 Uiso 0.547(18) 1 calc R U P B 1
O5T O 0.40270(9) 0.50000(8) 0.10962(13) 0.0736(15) Uani 1 1 d . . . . .
H5T H 0.398725 0.487771 0.110256 0.110 Uiso 1 1 calc R U . . .
O6T O 0.42297(11) 0.52576(9) 0.06579(15) 0.0862(18) Uani 1 1 d . . . . .
H6TA H 0.432312 0.529629 0.053534 0.37(16) Uiso 1 1 calc R . . . .
O7T O 0.40734(9) 0.54317(9) 0.12651(14) 0.0808(16) Uani 1 1 d . . . . .
H7TB H 0.403004 0.534707 0.139854 0.6(3) Uiso 1 1 calc R . . . .
O8T O 0.45673(16) 0.55653(19) 0.0975(3) 0.093(5) Uiso 0.547(18) 1 d D . P B 1
H8T H 0.461661 0.568107 0.093337 0.140 Uiso 0.547(18) 1 calc R U P B 1
O8T' O 0.4326(3) 0.5667(3) 0.0853(3) 0.117(7) Uiso 0.453(18) 1 d D . P B 2
H8T' H 0.440174 0.576374 0.079356 0.175 Uiso 0.453(18) 1 calc R U P B 2
C1T' C 0.4354(2) 0.4308(3) 0.3964(4) 0.100(8) Uiso 0.469(17) 1 d D . P A 2
H1TC H 0.438116 0.421235 0.378705 0.120 Uiso 0.469(17) 1 calc R U P A 2
H1TD H 0.448525 0.435625 0.405381 0.120 Uiso 0.469(17) 1 calc R U P A 2
O1T' O 0.4222(2) 0.4218(2) 0.4201(3) 0.105(6) Uiso 0.469(17) 1 d D . P A 2
H1T' H 0.428020 0.411597 0.428184 0.158 Uiso 0.469(17) 1 calc R U P A 2
C8T' C 0.4426(3) 0.5557(2) 0.1108(4) 0.072(7) Uiso 0.453(18) 1 d D . P B 2
H8TC H 0.444616 0.564710 0.129245 0.087 Uiso 0.453(18) 1 calc R U P B 2
H8TD H 0.456036 0.550394 0.103823 0.087 Uiso 0.453(18) 1 calc R U P B 2
O1K N 0.5594(2) 0.4343(2) 0.3218(4) 0.176(5) Uiso 1 1 d . . . . .
C1K C 0.5612(2) 0.4211(2) 0.3427(4) 0.138(5) Uiso 1 1 d . . . . .
C2K C 0.5667(2) 0.4059(2) 0.3665(4) 0.149(5) Uiso 1 1 d . . . . .
C1X C 0.33807(11) 0.69642(10) 0.24648(17) 0.097(3) Uiso 1 1 d G . . . .
C6X C 0.32086(11) 0.69841(9) 0.22742(17) 0.092(3) Uiso 1 1 d G . . . .
C5X C 0.30945(10) 0.68121(13) 0.21937(18) 0.121(4) Uiso 1 1 d G . . . .
C4X C 0.31526(12) 0.66202(10) 0.2304(2) 0.137(4) Uiso 1 1 d G . . . .
C3X C 0.33247(13) 0.66002(9) 0.24943(19) 0.115(4) Uiso 1 1 d G . . . .
C2X C 0.34388(10) 0.67722(12) 0.25748(16) 0.104(3) Uiso 1 1 d G . . . .
CL1X Cl 0.35141(5) 0.71799(5) 0.25774(8) 0.1274(10) Uiso 1 1 d . . . . .
O1W O 0.5579(3) 0.4220(3) 0.4516(5) 0.318(9) Uiso 1 1 d . . . . .
O2W O 0.2662(7) 0.4640(7) 0.3514(10) 0.57(3) Uiso 1 1 d . . . . .
CL1_21 Cl 0.33950(4) 0.61536(3) 0.34812(4) 0.0922(7) Uani 1 1 d D . . . .
CL2_21 Cl 0.31655(3) 0.58034(3) 0.32896(7) 0.1164(10) Uani 1 1 d D . . . .
CL3_21 Cl 0.33881(5) 0.60355(4) 0.28344(4) 0.1143(10) Uani 1 1 d D . . . .
C1R_21 C 0.32432(4) 0.60498(3) 0.31810(5) 0.070(2) Uani 1 1 d D . . . .
CL1_23 Cl 0.35898(3) 0.58089(3) 0.39874(4) 0.0841(6) Uani 1 1 d D . . . .
CL2_23 Cl 0.36195(4) 0.57734(5) 0.46563(4) 0.1124(10) Uani 1 1 d D . . . .
CL3_23 Cl 0.32926(3) 0.55773(3) 0.43279(5) 0.0868(7) Uani 1 1 d D . . . .
C1R_23 C 0.35514(3) 0.56454(4) 0.43091(4) 0.076(2) Uani 1 1 d D . . . .
CL1_24 Cl 0.28068(4) 0.54565(4) 0.15643(6) 0.1113(9) Uiso 1 1 d D . . . .
CL2_24 Cl 0.24904(6) 0.55004(7) 0.11059(7) 0.1876(17) Uiso 1 1 d D . . . .
CL3_24 Cl 0.24937(4) 0.57557(4) 0.16514(7) 0.1214(10) Uiso 1 1 d D . . . .
C1R_24 C 0.25465(4) 0.55096(4) 0.15095(7) 0.122(4) Uiso 1 1 d D . . . .
CL1_25 Cl 0.42236(4) 0.32821(6) 0.32214(9) 0.1643(14) Uiso 1 1 d D . . . .
CL2_25 Cl 0.38030(5) 0.33797(5) 0.33206(9) 0.1501(13) Uiso 1 1 d D . . . .
CL3_25 Cl 0.39725(6) 0.30178(5) 0.35914(10) 0.1801(16) Uiso 1 1 d D . . . .
C1R_25 C 0.40220(5) 0.32733(5) 0.34930(7) 0.126(4) Uiso 1 1 d D . . . .
O1_1 O 0.30269(8) 0.45186(7) 0.24630(11) 0.0654(13) Uiso 1 1 d D . . . .
C1_1 C 0.30799(9) 0.46889(9) 0.22766(16) 0.064(2) Uiso 1 1 d D . . . .
C2_1 C 0.28883(9) 0.47855(9) 0.21481(16) 0.070(2) Uiso 1 1 d D . . . .
C3_1 C 0.29366(14) 0.49882(10) 0.19937(19) 0.077(2) Uiso 1 1 d D . . . .
C4_1 C 0.27820(13) 0.46508(13) 0.19090(19) 0.083(3) Uiso 1 1 d D . . . .
O1_2 O 0.46646(10) 0.38845(9) 0.32868(15) 0.0938(19) Uiso 1 1 d D . . . .
C1_2 C 0.47447(13) 0.37176(12) 0.3457(2) 0.096(3) Uiso 1 1 d D . . . .
C2_2 C 0.49516(12) 0.36614(15) 0.3328(3) 0.111(3) Uiso 1 1 d D . . . .
C3_2 C 0.51026(19) 0.38322(18) 0.3388(3) 0.140(5) Uiso 1 1 d D . . . .
C4_2 C 0.5043(2) 0.34730(19) 0.3480(4) 0.162(6) Uiso 1 1 d D . . . .
O1_3 O 0.29045(11) 0.40011(11) 0.39603(17) 0.109(2) Uiso 1 1 d D . . . .
C1_3 C 0.27309(12) 0.41108(15) 0.3860(3) 0.113(4) Uiso 1 1 d D . . . .
C2_3 C 0.25463(16) 0.40057(16) 0.3997(3) 0.127(4) Uiso 1 1 d D . . . .
C3_3 C 0.2493(4) 0.4021(4) 0.4343(3) 0.267(12) Uiso 1 1 d D . . . .
C4_3 C 0.2535(3) 0.37835(17) 0.3899(4) 0.161(6) Uiso 1 1 d D . . . .
O1_4 O 0.50726(10) 0.50526(9) 0.30056(15) 0.0937(19) Uiso 1 1 d D . . . .
C1_4 C 0.50569(13) 0.52350(11) 0.2830(2) 0.095(3) Uiso 1 1 d D . . . .
C2_4 C 0.52635(13) 0.53325(15) 0.2786(2) 0.115(4) Uiso 1 1 d D . . . .
C3_4 C 0.5366(2) 0.5373(2) 0.3100(3) 0.156(5) Uiso 1 1 d D . . . .
C4_4 C 0.5242(2) 0.55310(16) 0.2606(3) 0.137(4) Uiso 1 1 d D . . . .
O1_5 O 0.51179(12) 0.35970(12) 0.47741(18) 0.117(2) Uiso 1 1 d D . . . .
C1_5 C 0.53313(12) 0.3617(2) 0.4809(3) 0.133(4) Uiso 1 1 d D . . . .
C2_5 C 0.5379(3) 0.3463(3) 0.5063(4) 0.210(8) Uiso 1 1 d D . . . .
C3_5 C 0.5603(3) 0.3481(4) 0.5147(6) 0.255(11) Uiso 1 1 d D . . . .
C4_5 C 0.5308(5) 0.3569(5) 0.5361(5) 0.315(15) Uiso 1 1 d D . . . .
O1_6 O 0.40125(8) 0.58264(8) 0.29117(12) 0.0703(14) Uiso 1 1 d D . . . .
C1_6 C 0.41523(10) 0.59672(10) 0.27821(18) 0.076(2) Uiso 1 1 d D . . . .
C2_6 C 0.40360(11) 0.61320(11) 0.26109(17) 0.081(3) Uiso 1 1 d D . . . .
C3_6 C 0.39084(15) 0.62661(15) 0.2825(2) 0.103(3) Uiso 1 1 d D . . . .
C4_6 C 0.41831(14) 0.62591(15) 0.2418(2) 0.099(3) Uiso 1 1 d D . . . .
O1_7 O 0.54270(12) 0.49411(12) 0.41088(17) 0.113(2) Uiso 1 1 d D . . . .
C1_7 C 0.55947(15) 0.48124(17) 0.4174(2) 0.124(4) Uiso 1 1 d D . . . .
C2_7 C 0.56752(19) 0.47289(19) 0.3867(2) 0.148(5) Uiso 1 1 d D . . . .
C3_7 C 0.5705(3) 0.4866(2) 0.3584(3) 0.167(6) Uiso 1 1 d D . . . .
C4_7 C 0.58721(19) 0.4610(2) 0.3906(3) 0.147(5) Uiso 1 1 d D . . . .
O1_8 O 0.31983(10) 0.44183(9) 0.54043(13) 0.0832(16) Uiso 1 1 d D . . . .
C1_8 C 0.31828(12) 0.42423(11) 0.5594(2) 0.092(3) Uiso 1 1 d D . . . .
C2_8 C 0.29705(12) 0.42394(15) 0.5732(2) 0.105(3) Uiso 1 1 d D . . . .
C3_8 C 0.2946(2) 0.40526(17) 0.5938(3) 0.136(4) Uiso 1 1 d D . . . .
C4_8 C 0.28053(17) 0.4242(2) 0.5482(3) 0.125(4) Uiso 1 1 d D . . . .
O1_9 O 0.43137(7) 0.56398(7) 0.41256(11) 0.0572(12) Uiso 1 1 d D . . . .
C1_9 C 0.41572(8) 0.57678(8) 0.40103(17) 0.064(2) Uiso 1 1 d D . . . .
C2_9 C 0.42507(9) 0.59539(8) 0.38592(15) 0.063(2) Uiso 1 1 d D . . . .
C3_9 C 0.40831(11) 0.60807(12) 0.37104(19) 0.073(2) Uiso 1 1 d D . . . .
C4_9 C 0.43697(12) 0.60753(12) 0.41008(17) 0.075(2) Uiso 1 1 d D . . . .
O1_10 O 0.45801(8) 0.42799(9) 0.59950(14) 0.0819(16) Uiso 1 1 d D . . . .
C1_10 C 0.47896(9) 0.42438(13) 0.59395(19) 0.081(3) Uiso 1 1 d D . . . .
C2_10 C 0.48620(13) 0.40746(13) 0.6153(2) 0.100(3) Uiso 1 1 d D . . . .
C3_10 C 0.50878(13) 0.4042(2) 0.6094(3) 0.123(4) Uiso 1 1 d D . . . .
C4_10 C 0.4838(3) 0.4143(3) 0.6491(3) 0.197(7) Uiso 1 1 d D . . . .
O1_11 O 0.45430(8) 0.56574(9) -0.09680(13) 0.0785(16) Uiso 1 1 d D . . . .
C1_11 C 0.47503(8) 0.57086(11) -0.09227(18) 0.072(2) Uiso 1 1 d D . . . .
C2_11 C 0.47977(12) 0.59004(11) -0.1105(2) 0.090(3) Uiso 1 1 d D . . . .
C3_11 C 0.50209(12) 0.59542(17) -0.1061(3) 0.103(3) Uiso 1 1 d D . . . .
C4_11 C 0.4662(3) 0.6068(3) -0.0977(5) 0.231(9) Uiso 1 1 d D . . . .
O1_12 O 0.43497(7) 0.42760(7) 0.08730(11) 0.0579(12) Uiso 1 1 d D . . . .
C1_12 C 0.41944(8) 0.41431(8) 0.09786(15) 0.0538(18) Uiso 1 1 d D . . . .
C2_12 C 0.42884(9) 0.39604(8) 0.11386(15) 0.065(2) Uiso 1 1 d D . . . .
C3_12 C 0.44201(13) 0.38406(13) 0.09110(19) 0.085(3) Uiso 1 1 d D . . . .
C4_12 C 0.41191(11) 0.38284(12) 0.12713(19) 0.075(2) Uiso 1 1 d D . . . .
O1_13 O 0.33469(10) 0.55617(10) -0.04378(15) 0.0940(19) Uiso 1 1 d D . . . .
C1_13 C 0.33709(14) 0.57355(12) -0.0631(2) 0.098(3) Uiso 1 1 d D . . . .
C2_13 C 0.31591(15) 0.57857(19) -0.0746(3) 0.142(5) Uiso 1 1 d D . . . .
C3_13 C 0.3063(3) 0.5606(2) -0.0915(4) 0.182(6) Uiso 1 1 d D . . . .
C4_13 C 0.3175(3) 0.5966(2) -0.0968(4) 0.204(8) Uiso 1 1 d D . . . .
O1_14 O 0.54415(9) 0.49511(9) 0.13717(14) 0.0808(16) Uiso 1 1 d D . . . .
C1_14 C 0.56039(11) 0.50926(12) 0.13603(19) 0.090(3) Uiso 1 1 d D . . . .
C2_14 C 0.57484(13) 0.50522(12) 0.16294(17) 0.091(3) Uiso 1 1 d D . . . .
C3_14 C 0.58311(17) 0.48363(12) 0.1631(3) 0.105(3) Uiso 1 1 d D . . . .
C4_14 C 0.56482(18) 0.5093(2) 0.1945(2) 0.123(4) Uiso 1 1 d D . . . .
O1_15 O 0.39012(9) 0.40644(9) 0.20809(13) 0.0793(16) Uiso 1 1 d D . . . .
C1_15 C 0.40241(10) 0.39164(10) 0.22309(19) 0.081(3) Uiso 1 1 d D . . . .
C2_15 C 0.38840(12) 0.37545(11) 0.23614(18) 0.088(3) Uiso 1 1 d D . . . .
C3_15 C 0.37751(16) 0.36333(16) 0.2109(2) 0.106(3) Uiso 1 1 d D . . . .
C4_15 C 0.40015(17) 0.36163(17) 0.2582(2) 0.118(4) Uiso 1 1 d D . . . .
O1_16 O 0.53260(10) 0.62553(11) 0.06587(17) 0.106(2) Uiso 1 1 d D . . . .
C1_16 C 0.55289(11) 0.62512(14) 0.0771(2) 0.107(3) Uiso 1 1 d D . . . .
C2_16 C 0.56377(13) 0.64453(14) 0.0679(2) 0.103(3) Uiso 1 1 d D . . . .
C3_16 C 0.5649(2) 0.6464(2) 0.0324(2) 0.150(5) Uiso 1 1 d D . . . .
C4_16 C 0.58484(14) 0.6446(2) 0.0826(3) 0.119(4) Uiso 1 1 d D . . . .
O1_17 O 0.50005(9) 0.47798(8) 0.23086(13) 0.0754(15) Uiso 1 1 d D . . . .
C1_17 C 0.49570(10) 0.45911(9) 0.24544(19) 0.080(2) Uiso 1 1 d D . . . .
C2_17 C 0.51513(11) 0.44911(11) 0.25660(18) 0.089(3) Uiso 1 1 d D . . . .
C3_17 C 0.52903(16) 0.44491(18) 0.2289(2) 0.120(4) Uiso 1 1 d D . . . .
C4_17 C 0.51059(16) 0.42985(13) 0.2750(2) 0.100(3) Uiso 1 1 d D . . . .
O1_18 O 0.30503(12) 0.60247(12) 0.09389(18) 0.117(2) Uiso 1 1 d D . . . .
C1_18 C 0.28682(12) 0.59132(16) 0.0983(3) 0.116(4) Uiso 1 1 d D . . . .
C2_18 C 0.26761(19) 0.6026(2) 0.0894(3) 0.165(6) Uiso 1 1 d D . . . .
C3_18 C 0.2692(3) 0.6101(3) 0.0558(3) 0.189(7) Uiso 1 1 d D . . . .
C4_18 C 0.2661(3) 0.6219(2) 0.1089(4) 0.174(6) Uiso 1 1 d D . . . .
O1_19 O 0.47927(12) 0.59404(11) 0.18444(17) 0.115(2) Uiso 1 1 d D . . . .
C1_19 C 0.48859(15) 0.61148(14) 0.1712(3) 0.117(4) Uiso 1 1 d D . . . .
C2_19 C 0.51113(16) 0.6113(2) 0.1785(3) 0.174(6) Uiso 1 1 d D . . . .
C3_19 C 0.5150(4) 0.6112(4) 0.2136(3) 0.227(9) Uiso 1 1 d D . . . .
C4_19 C 0.5209(3) 0.6302(2) 0.1644(5) 0.197(7) Uiso 1 1 d D . . . .
O1_20 O 0.30719(9) 0.54917(8) 0.25093(12) 0.0726(15) Uiso 1 1 d D . . . .
C1_20 C 0.30977(10) 0.53198(9) 0.27057(17) 0.069(2) Uiso 1 1 d D . . . .
C2_20 C 0.28926(10) 0.52464(10) 0.28207(18) 0.079(2) Uiso 1 1 d D . . . .
C3_20 C 0.29079(16) 0.50395(11) 0.2978(2) 0.095(3) Uiso 1 1 d D . . . .
C4_20 C 0.27951(16) 0.53999(14) 0.3041(2) 0.098(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1E O2E 1.405(6) . ?
S1E O1E 1.410(6) . ?
S1E O3E 1.414(6) . ?
S1E C1E 1.773(8) . ?
C1E F2E 1.297(6) . ?
C1E F1E 1.305(6) . ?
C1E F3E 1.309(6) . ?
S2E O5E 1.540(7) . ?
S2E O4E 1.545(7) . ?
S2E O6E 1.547(7) . ?
S2E C2E 1.942(9) . ?
C2E F5E 1.420(6) . ?
C2E F4E 1.427(6) . ?
C2E F6E 1.432(6) . ?
K2 O7T 2.705(7) . ?
K2 N17C 2.791(8) . ?
K2 O6T 2.803(7) . ?
K2 N19C 2.868(10) . ?
K2 N18C 3.096(8) . ?
K2 N6C 3.181(7) . ?
K2 O8T' 3.333(17) . ?
K2 N16C 3.412(8) . ?
C1C C2C 1.361(12) . ?
C1C C9C 1.444(11) . ?
C1C N1C 1.456(11) . ?
C2C C3C 1.368(13) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.375(13) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.368(12) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.429(11) . ?
C5C C9C 1.431(11) . ?
C6C C7C 1.353(11) . ?
C6C O1_11 1.372(9) . ?
C7C C8C 1.392(10) . ?
C7C H7C 0.9500 . ?
C8C N2C 1.327(9) . ?
C8C C10C 1.497(11) . ?
C9C N2C 1.337(10) . ?
C10C O3C 1.237(8) . ?
C10C N3C 1.375(9) . ?
C11C N3C 1.382(9) . ?
C11C C12C 1.394(10) . ?
C11C C19C 1.438(10) . ?
C12C C13C 1.395(11) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.401(10) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.369(10) . ?
C14C H14C 0.9500 . ?
C15C C19C 1.409(10) . ?
C15C C16C 1.409(10) . ?
C16C O1_12 1.351(8) . ?
C16C C17C 1.398(10) . ?
C17C C18C 1.368(10) . ?
C17C H17C 0.9500 . ?
C18C N4C 1.311(8) . ?
C18C C20C 1.517(10) . ?
C19C N4C 1.385(9) . ?
C20C O4C 1.209(8) . ?
C20C N5C 1.350(9) . ?
C21C C22C 1.401(11) . ?
C21C N5C 1.411(9) . ?
C21C C29C 1.418(11) . ?
C22C C23C 1.381(11) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.356(12) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.395(12) . ?
C24C H24D 0.9500 . ?
C25C C29C 1.412(11) . ?
C25C C26C 1.428(12) . ?
C26C O1_13 1.357(10) . ?
C26C C27C 1.387(13) . ?
C27C C28C 1.390(12) . ?
C27C H27D 0.9500 . ?
C28C N6C 1.308(10) . ?
C28C C30C 1.536(13) . ?
C29C N6C 1.368(10) . ?
C30C O5C 1.238(10) . ?
C30C N7C 1.353(12) . ?
C31C N8C 1.307(11) . ?
C31C N7C 1.381(11) . ?
C31C C32C 1.438(12) . ?
C32C C33C 1.404(13) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.336(12) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.372(12) . ?
C34C H34C 0.9500 . ?
C35C N8C 1.370(10) . ?
C35C N9C 1.375(11) . ?
C36C O6C 1.282(10) . ?
C36C N9C 1.359(11) . ?
C36C C1D 1.457(13) . ?
C37C O7C 1.249(10) . ?
C37C N12C 1.373(11) . ?
C37C C9D 1.474(13) . ?
C38C O8C 1.235(9) . ?
C38C N15C 1.344(10) . ?
C38C C17D 1.485(12) . ?
C39C O9C 1.258(13) . ?
C39C N21C 1.353(16) . ?
C39C C29D 1.468(18) . ?
C40C O10C 1.195(13) . ?
C40C N24C 1.386(13) . ?
C40C C37D 1.477(16) . ?
C41C O11C 1.169(9) . ?
C41C N27C 1.411(10) . ?
C41C C45D 1.524(11) . ?
C42C O12C 1.220(9) . ?
C42C N29C 1.355(10) . ?
C42C C43C 1.465(12) . ?
C43C N30C 1.364(11) . ?
C43C C44C 1.406(12) . ?
C44C C45C 1.353(14) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.391(15) . ?
C45C O1_18 1.431(12) . ?
C46C C51C 1.393(14) . ?
C46C C47C 1.443(15) . ?
C47C C48C 1.344(19) . ?
C47C H47C 0.9500 . ?
C48C C49C 1.45(2) . ?
C48C H48C 0.9500 . ?
C49C C50C 1.380(15) . ?
C49C H49C 0.9500 . ?
C50C N31C 1.361(13) . ?
C50C C51C 1.453(15) . ?
C51C N30C 1.364(11) . ?
C52C O13C 1.243(11) . ?
C52C N31C 1.344(13) . ?
C52C C53C 1.499(15) . ?
C53C N32C 1.302(12) . ?
C53C C54C 1.389(15) . ?
C54C C55C 1.357(16) . ?
C54C H54C 0.9500 . ?
C55C O1_19 1.399(12) . ?
C55C C56C 1.436(16) . ?
C56C C61C 1.427(13) . ?
C56C C57C 1.430(15) . ?
C57C C58C 1.344(15) . ?
C57C H57C 0.9500 . ?
C58C C59C 1.425(13) . ?
C58C H58C 0.9500 . ?
C59C C60C 1.359(12) . ?
C59C H59C 0.9500 . ?
C60C N33C 1.419(11) . ?
C60C C61C 1.427(12) . ?
C61C N32C 1.373(12) . ?
C62C O14C 1.217(9) . ?
C62C N33C 1.360(10) . ?
C62C C63C 1.521(11) . ?
C63C N34C 1.302(9) . ?
C63C C64C 1.394(11) . ?
C64C C65C 1.368(11) . ?
C64C H64C 0.9500 . ?
C65C O1_20 1.354(9) . ?
C65C C66C 1.421(11) . ?
C66C C71C 1.406(11) . ?
C66C C67C 1.442(12) . ?
C67C C68C 1.369(13) . ?
C67C H67C 0.9500 . ?
C68C C69C 1.407(14) . ?
C68C H68C 0.9500 . ?
C69C C70C 1.364(13) . ?
C69C H69C 0.9500 . ?
C70C C71C 1.421(11) . ?
C70C N35C 1.455(12) . ?
C71C N34C 1.361(10) . ?
N1C O2C 1.205(9) . ?
N1C O1C 1.245(8) . ?
N3C H3CA 0.8800 . ?
N5C H5C 0.8800 . ?
N7C H7CA 0.8800 . ?
N9C H9C 0.8800 . ?
N10C C1D 1.299(10) . ?
N10C C8D 1.362(11) . ?
N11C C7D 1.313(11) . ?
N11C C8D 1.345(11) . ?
N12C C7D 1.344(11) . ?
N12C H12D 0.8800 . ?
N13C C16D 1.332(10) . ?
N13C C9D 1.357(11) . ?
N14C C15D 1.302(10) . ?
N14C C16D 1.362(10) . ?
N15C C15D 1.387(10) . ?
N15C H15C 0.8800 . ?
N16C C17D 1.331(10) . ?
N16C N17C 1.339(9) . ?
N17C C20D 1.329(11) . ?
N18C C21D 1.339(12) . ?
N18C C25D 1.363(12) . ?
N19C C26D 1.343(14) . ?
N19C N20C 1.344(12) . ?
N21C C31D 1.389(15) . ?
N21C H21C 0.8800 . ?
N22C C31D 1.253(14) . ?
N22C C38D 1.342(14) . ?
N23C C38D 1.334(14) . ?
N23C C37D 1.360(13) . ?
N24C C39D 1.383(12) . ?
N24C H24E 0.8800 . ?
N25C C39D 1.312(12) . ?
N25C C46D 1.359(11) . ?
N26C C45D 1.331(10) . ?
N26C C46D 1.372(11) . ?
N27C C47D 1.387(10) . ?
N27C H27E 0.8800 . ?
N28C C51D 1.295(9) . ?
N28C C47D 1.338(10) . ?
N29C C51D 1.425(10) . ?
N29C H29C 0.8800 . ?
N31C H31C 0.8800 . ?
N33C H33D 0.8800 . ?
N35C O15C 1.216(9) . ?
N35C O16C 1.216(10) . ?
C1D C2D 1.451(12) . ?
C2D C3D 1.337(12) . ?
C2D H2D 0.9500 . ?
C3D O1_14 1.364(10) . ?
C3D C4D 1.397(12) . ?
C4D C5D 1.377(12) . ?
C4D C8D 1.468(12) . ?
C5D C6D 1.379(12) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.419(12) . ?
C6D H6D 0.9500 . ?
C9D C10D 1.406(12) . ?
C10D C11D 1.355(12) . ?
C10D H10D 0.9500 . ?
C11D O1_15 1.368(10) . ?
C11D C12D 1.419(12) . ?
C12D C16D 1.401(11) . ?
C12D C13D 1.412(12) . ?
C13D C14D 1.323(12) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.429(11) . ?
C14D H14D 0.9500 . ?
C17D C18D 1.401(11) . ?
C18D C19D 1.386(12) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.365(12) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.487(13) . ?
C21D C22D 1.348(13) . ?
C22D C23D 1.428(15) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.369(16) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.358(15) . ?
C24D H24F 0.9500 . ?
C25D C26D 1.452(16) . ?
C26D C27D 1.395(15) . ?
C27D C28D 1.365(17) . ?
C27D H27F 0.9500 . ?
C28D C29D 1.367(17) . ?
C28D H28D 0.9500 . ?
C29D N20C 1.392(14) . ?
C31D C32D 1.477(15) . ?
C32D C33D 1.347(16) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.414(17) . ?
C33D H33E 0.9500 . ?
C34D C35D 1.395(17) . ?
C34D C38D 1.422(15) . ?
C35D C36D 1.369(16) . ?
C35D O1_16 1.382(12) . ?
C36D C37D 1.422(14) . ?
C36D H36D 0.9500 . ?
C39D C40D 1.418(14) . ?
C40D C41D 1.365(13) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.392(12) . ?
C41D H41D 0.9500 . ?
C42D C43D 1.381(12) . ?
C42D C46D 1.418(12) . ?
C43D O1_17 1.370(10) . ?
C43D C44D 1.401(12) . ?
C44D C45D 1.389(11) . ?
C44D H44D 0.9500 . ?
C47D C48D 1.378(11) . ?
C48D C49D 1.354(11) . ?
C48D H48D 0.9500 . ?
C49D C50D 1.377(11) . ?
C49D H49D 0.9500 . ?
C50D C51D 1.413(11) . ?
C50D H50D 0.9500 . ?
C1A C2A 1.329(13) . ?
C1A C9A 1.400(12) . ?
C1A N1A 1.510(13) . ?
C2A C3A 1.373(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.386(13) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.401(12) . ?
C4A H4A 0.9500 . ?
C5A C9A 1.437(12) . ?
C5A C6A 1.456(11) . ?
C6A C7A 1.347(11) . ?
C6A O1_1 1.352(9) . ?
C7A C8A 1.419(11) . ?
C7A H7A 0.9500 . ?
C8A N2A 1.305(10) . ?
C8A C10A 1.518(12) . ?
C9A N2A 1.373(11) . ?
C10A O3A 1.234(9) . ?
C10A N3A 1.330(10) . ?
C11A C12A 1.366(11) . ?
C11A N3A 1.392(10) . ?
C11A C19A 1.436(11) . ?
C12A C13A 1.429(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.368(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.404(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.417(12) . ?
C15A C19A 1.428(12) . ?
C16A O1_2 1.359(10) . ?
C16A C17A 1.364(13) . ?
C17A C18A 1.424(13) . ?
C17A H17A 0.9500 . ?
C18A N4A 1.307(10) . ?
C18A C20A 1.523(13) . ?
C19A N4A 1.336(10) . ?
C20A O4A 1.212(10) . ?
C20A N5A 1.359(12) . ?
C21A C22A 1.372(12) . ?
C21A N5A 1.384(11) . ?
C21A C29A 1.476(13) . ?
C22A C23A 1.393(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.357(15) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.417(14) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.395(13) . ?
C25A C26A 1.413(14) . ?
C26A C27A 1.358(13) . ?
C26A O1_3 1.385(11) . ?
C27A C28A 1.400(12) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.340(10) . ?
C28A C30A 1.483(12) . ?
C29A N6A 1.363(11) . ?
C30A O5A 1.218(9) . ?
C30A N7A 1.350(10) . ?
C31A N8A 1.338(10) . ?
C31A C32A 1.393(11) . ?
C31A N7A 1.415(11) . ?
C32A C33A 1.391(11) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.370(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.398(11) . ?
C34A H34A 0.9500 . ?
C35A N8A 1.318(10) . ?
C35A N9A 1.415(10) . ?
C36A O6A 1.220(10) . ?
C36A N9A 1.323(11) . ?
C36A C1B 1.512(12) . ?
C37A O7A 1.200(12) . ?
C37A N12A 1.351(12) . ?
C37A C9B 1.491(15) . ?
C38A O8A 1.223(13) . ?
C38A N15A 1.356(15) . ?
C38A C17B 1.469(16) . ?
C39A O9A 1.230(9) . ?
C39A N21A 1.340(10) . ?
C39A C29B 1.499(12) . ?
C40A O10A 1.225(11) . ?
C40A N24A 1.345(11) . ?
C40A C36B 1.535(12) . ?
C41A O11A 1.253(10) . ?
C41A N27A 1.345(12) . ?
C41A C44B 1.488(14) . ?
C42A O12A 1.238(10) . ?
C42A N29A 1.356(11) . ?
C42A C43A 1.455(12) . ?
C43A N30A 1.328(10) . ?
C43A C44A 1.420(12) . ?
C44A C45A 1.355(12) . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.343(10) . ?
C45A C46A 1.432(11) . ?
C46A C51A 1.397(10) . ?
C46A C47A 1.411(11) . ?
C47A C48A 1.353(10) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.409(10) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.358(10) . ?
C49A H49A 0.9500 . ?
C50A N31A 1.409(9) . ?
C50A C51A 1.469(10) . ?
C51A N30A 1.374(9) . ?
C51A K1A 3.538(7) . ?
C52A O13A 1.238(8) . ?
C52A N31A 1.349(9) . ?
C52A C53A 1.496(10) . ?
C53A N32A 1.326(9) . ?
C53A C54A 1.405(10) . ?
C54A C55A 1.391(11) . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.354(8) . ?
C55A C56A 1.406(10) . ?
C56A C57A 1.416(11) . ?
C56A C61A 1.422(10) . ?
C57A C58A 1.329(11) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.404(11) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.361(11) . ?
C59A H59A 0.9500 . ?
C60A N33A 1.387(9) . ?
C60A C61A 1.456(10) . ?
C61A N32A 1.365(9) . ?
C62A O14A 1.222(9) . ?
C62A N33A 1.357(10) . ?
C62A C63A 1.531(11) . ?
C63A N34A 1.281(9) . ?
C63A C64A 1.409(11) . ?
C64A C65A 1.321(11) . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.382(9) . ?
C65A C66A 1.450(12) . ?
C66A C67A 1.386(12) . ?
C66A C71A 1.409(11) . ?
C67A C68A 1.402(13) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.373(13) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.377(12) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.434(11) . ?
C70A N35A 1.450(11) . ?
C71A N34A 1.374(10) . ?
K1A O2T 2.680(6) . ?
K1A N19A 2.789(7) . ?
K1A O3T 2.826(7) . ?
K1A N17A 2.943(8) . ?
K1A N18A 3.150(8) . ?
K1A N30A 3.191(6) . ?
K1A N20A 3.380(7) . ?
N1A O2A 1.210(10) . ?
N1A O1A 1.211(9) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N10A C1B 1.309(11) . ?
N10A C8B 1.359(11) . ?
N11A C7B 1.333(11) . ?
N11A C8B 1.333(12) . ?
N12A C7B 1.367(12) . ?
N12A H12B 0.8800 . ?
N13A C9B 1.301(13) . ?
N13A C16B 1.366(15) . ?
N14A C16B 1.342(15) . ?
N14A C15B 1.367(14) . ?
N15A C15B 1.385(15) . ?
N15A H15A 0.8800 . ?
N16A C17B 1.351(12) . ?
N16A N17A 1.352(10) . ?
N17A C20B 1.344(12) . ?
N18A C21B 1.341(11) . ?
N18A C25B 1.363(11) . ?
N19A N20A 1.332(9) . ?
N19A C26B 1.341(10) . ?
N20A C29B 1.321(10) . ?
N21A C30B 1.375(10) . ?
N21A H21A 0.8800 . ?
N22A C30B 1.338(10) . ?
N22A C37B 1.342(10) . ?
N23A C36B 1.319(11) . ?
N23A C37B 1.357(10) . ?
N24A C38B 1.406(10) . ?
N24A H24B 0.8800 . ?
N25A C38B 1.297(11) . ?
N25A C45B 1.377(10) . ?
N26A C45B 1.294(11) . ?
N26A C44B 1.341(10) . ?
N27A C46B 1.379(12) . ?
N27A H27B 0.8800 . ?
N28A C50B 1.313(11) . ?
N28A C46B 1.354(11) . ?
N29A C50B 1.410(11) . ?
N29A H29A 0.8800 . ?
N31A H31A 0.8800 . ?
N33A H33B 0.8800 . ?
N35A O16A 1.233(8) . ?
N35A O15A 1.250(9) . ?
C1B C2B 1.416(12) . ?
C2B C3B 1.393(14) . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.389(11) . ?
C3B C4B 1.394(14) . ?
C4B C8B 1.411(13) . ?
C4B C5B 1.455(14) . ?
C5B C6B 1.376(15) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.366(15) . ?
C6B H6B 0.9500 . ?
C9B C10B 1.448(14) . ?
C10B C11B 1.429(18) . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.345(12) . ?
C11B C12B 1.386(18) . ?
C12B C13B 1.388(16) . ?
C12B C16B 1.449(15) . ?
C13B C14B 1.351(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.400(15) . ?
C14B H14B 0.9500 . ?
C17B C18B 1.372(15) . ?
C18B C19B 1.363(15) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.347(14) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.472(14) . ?
C21B C22B 1.410(14) . ?
C22B C23B 1.393(15) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.381(15) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.394(13) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.471(12) . ?
C26B C27B 1.378(12) . ?
C27B C28B 1.362(12) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.392(12) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.372(11) . ?
C31B C32B 1.373(12) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.415(11) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.410(12) . ?
C33B C37B 1.413(11) . ?
C34B O1_6 1.361(9) . ?
C34B C35B 1.403(12) . ?
C35B C36B 1.411(12) . ?
C35B H35B 0.9500 . ?
C38B C39B 1.414(13) . ?
C39B C40B 1.417(13) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.362(13) . ?
C40B H40B 0.9500 . ?
C41B C45B 1.443(13) . ?
C41B C42B 1.451(13) . ?
C42B C43B 1.327(13) . ?
C42B O1_7 1.393(12) . ?
C43B C44B 1.364(13) . ?
C43B H43B 0.9500 . ?
C46B C47B 1.409(13) . ?
C47B C48B 1.353(14) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.332(13) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.383(12) . ?
C49B H49B 0.9500 . ?
C1T O1T 1.4498(10) . ?
C1T C2T 1.4901(10) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T O2T 1.468(11) . ?
C2T C1T' 1.4900(10) . ?
C2T C3T 1.514(13) . ?
C2T H2T 1.0000 . ?
C2T H2TA 1.0000 . ?
C3T O3T 1.458(11) . ?
C3T C4T 1.500(13) . ?
C3T H3T 1.0000 . ?
C4T O4T 1.399(10) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
O1T H1T 0.8400 . ?
O2T H2TB 0.8400 . ?
O3T H3TA 0.8400 . ?
O4T H4T 0.8400 . ?
C5T O5T 1.402(10) . ?
C5T C6T 1.512(12) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C6T O6T 1.451(11) . ?
C6T C7T 1.480(12) . ?
C6T H6T 1.0000 . ?
C7T O7T 1.453(11) . ?
C7T C8T' 1.4900(10) . ?
C7T C8T 1.4901(10) . ?
C7T H7T 1.0000 . ?
C7T H7TA 1.0000 . ?
C8T O8T 1.4499(10) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
O5T H5T 0.8400 . ?
O6T H6TA 0.8400 . ?
O7T H7TB 0.8400 . ?
O8T H8T 0.8400 . ?
O8T' C8T' 1.4500(10) . ?
O8T' H8T' 0.8400 . ?
C1T' O1T' 1.4500(10) . ?
C1T' H1TC 0.9900 . ?
C1T' H1TD 0.9900 . ?
O1T' H1T' 0.8400 . ?
C8T' H8TC 0.9900 . ?
C8T' H8TD 0.9900 . ?
O1K C1K 1.241(17) . ?
C1K C2K 1.46(2) . ?
C1X C6X 1.3900 . ?
C1X C2X 1.3900 . ?
C1X CL1X 1.724(6) . ?
C6X C5X 1.3900 . ?
C5X C4X 1.3900 . ?
C4X C3X 1.3900 . ?
C3X C2X 1.3900 . ?
CL1_21 C1R_21 1.7494(10) . ?
CL2_21 C1R_21 1.7489(10) . ?
CL3_21 C1R_21 1.7496(10) . ?
CL1_23 C1R_23 1.7497(10) . ?
CL2_23 C1R_23 1.7495(10) . ?
CL3_23 C1R_23 1.7495(10) . ?
CL1_24 C1R_24 1.7500(10) . ?
CL2_24 C1R_24 1.7501(10) . ?
CL3_24 C1R_24 1.7501(10) . ?
CL1_25 C1R_25 1.7497(10) . ?
CL2_25 C1R_25 1.7496(10) . ?
CL3_25 C1R_25 1.7500(10) . ?
O1_1 C1_1 1.4074(10) . ?
C1_1 C2_1 1.5032(10) . ?
C2_1 C3_1 1.5101(10) . ?
C2_1 C4_1 1.5104(10) . ?
O1_2 C1_2 1.4074(10) . ?
C1_2 C2_2 1.5029(10) . ?
C2_2 C3_2 1.5096(10) . ?
C2_2 C4_2 1.5102(10) . ?
O1_3 C1_3 1.4073(10) . ?
C1_3 C2_3 1.5036(10) . ?
C2_3 C3_3 1.5098(11) . ?
C2_3 C4_3 1.5101(10) . ?
O1_4 C1_4 1.4070(10) . ?
C1_4 C2_4 1.5032(10) . ?
C2_4 C4_4 1.5101(10) . ?
C2_4 C3_4 1.5101(10) . ?
O1_5 C1_5 1.4071(10) . ?
C1_5 C2_5 1.5032(10) . ?
C2_5 C3_5 1.5099(11) . ?
C2_5 C4_5 1.5101(11) . ?
O1_6 C1_6 1.4072(10) . ?
C1_6 C2_6 1.5033(10) . ?
C2_6 C4_6 1.5103(10) . ?
C2_6 C3_6 1.5105(10) . ?
O1_7 C1_7 1.4076(10) . ?
C1_7 C2_7 1.5027(10) . ?
C2_7 C3_7 1.5101(10) . ?
C2_7 C4_7 1.5105(10) . ?
O1_8 C1_8 1.4077(10) . ?
C1_8 C2_8 1.5033(10) . ?
C2_8 C4_8 1.5102(10) . ?
C2_8 C3_8 1.5105(10) . ?
O1_9 C1_9 1.4075(10) . ?
C1_9 C2_9 1.5034(10) . ?
C2_9 C4_9 1.5104(10) . ?
C2_9 C3_9 1.5105(10) . ?
O1_10 C1_10 1.4077(10) . ?
C1_10 C2_10 1.5032(10) . ?
C2_10 C4_10 1.5102(10) . ?
C2_10 C3_10 1.5103(10) . ?
O1_11 C1_11 1.4077(10) . ?
C1_11 C2_11 1.5031(10) . ?
C2_11 C4_11 1.5097(10) . ?
C2_11 C3_11 1.5101(10) . ?
O1_12 C1_12 1.4075(10) . ?
C1_12 C2_12 1.5033(10) . ?
C2_12 C4_12 1.5102(10) . ?
C2_12 C3_12 1.5106(10) . ?
O1_13 C1_13 1.4075(10) . ?
C1_13 C2_13 1.5031(10) . ?
C2_13 C3_13 1.5099(10) . ?
C2_13 C4_13 1.5102(10) . ?
O1_14 C1_14 1.4075(10) . ?
C1_14 C2_14 1.5033(10) . ?
C2_14 C3_14 1.5101(10) . ?
C2_14 C4_14 1.5103(10) . ?
O1_15 C1_15 1.4077(10) . ?
C1_15 C2_15 1.5031(10) . ?
C2_15 C3_15 1.5101(10) . ?
C2_15 C4_15 1.5102(10) . ?
O1_16 C1_16 1.4073(10) . ?
C1_16 C2_16 1.5034(10) . ?
C2_16 C3_16 1.5102(10) . ?
C2_16 C4_16 1.5103(10) . ?
O1_17 C1_17 1.4072(10) . ?
C1_17 C2_17 1.5035(10) . ?
C2_17 C4_17 1.5101(10) . ?
C2_17 C3_17 1.5103(10) . ?
O1_18 C1_18 1.4074(10) . ?
C1_18 C2_18 1.5033(10) . ?
C2_18 C4_18 1.5099(10) . ?
C2_18 C3_18 1.5101(10) . ?
O1_19 C1_19 1.4074(10) . ?
C1_19 C2_19 1.5031(10) . ?
C2_19 C3_19 1.5100(11) . ?
C2_19 C4_19 1.5102(10) . ?
O1_20 C1_20 1.4075(10) . ?
C1_20 C2_20 1.5032(10) . ?
C2_20 C3_20 1.5101(10) . ?
C2_20 C4_20 1.5102(10) . ?

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
O2E S1E O1E 115.3 . . ?
O2E S1E O3E 115.2 . . ?
O1E S1E O3E 114.6 . . ?
O2E S1E C1E 103.8 . . ?
O1E S1E C1E 102.3 . . ?
O3E S1E C1E 103.1 . . ?
F2E C1E F1E 107.8 . . ?
F2E C1E F3E 107.8 . . ?
F1E C1E F3E 107.2 . . ?
F2E C1E S1E 112.3 . . ?
F1E C1E S1E 110.8 . . ?
F3E C1E S1E 110.7 . . ?
O5E S2E O4E 115.3 . . ?
O5E S2E O6E 115.2 . . ?
O4E S2E O6E 114.6 . . ?
O5E S2E C2E 103.8 . . ?
O4E S2E C2E 102.3 . . ?
O6E S2E C2E 103.1 . . ?
F5E C2E F4E 107.8 . . ?
F5E C2E F6E 107.9 . . ?
F4E C2E F6E 107.2 . . ?
F5E C2E S2E 112.2 . . ?
F4E C2E S2E 110.8 . . ?
F6E C2E S2E 110.7 . . ?
O7T K2 N17C 111.6(2) . . ?
O7T K2 O6T 65.78(18) . . ?
N17C K2 O6T 126.6(2) . . ?
O7T K2 N19C 121.7(3) . . ?
N17C K2 N19C 107.1(3) . . ?
O6T K2 N19C 118.9(3) . . ?
O7T K2 N18C 140.4(2) . . ?
N17C K2 N18C 53.8(2) . . ?
O6T K2 N18C 153.8(2) . . ?
N19C K2 N18C 53.3(3) . . ?
O7T K2 N6C 141.3(2) . . ?
N17C K2 N6C 86.2(2) . . ?
O6T K2 N6C 75.96(18) . . ?
N19C K2 N6C 81.5(2) . . ?
N18C K2 N6C 77.99(18) . . ?
O7T K2 O8T' 55.2(3) . . ?
N17C K2 O8T' 166.2(3) . . ?
O6T K2 O8T' 55.0(3) . . ?
N19C K2 O8T' 79.9(4) . . ?
N18C K2 O8T' 132.3(3) . . ?
N6C K2 O8T' 106.8(3) . . ?
O7T K2 N16C 93.85(18) . . ?
N17C K2 N16C 22.16(18) . . ?
O6T K2 N16C 108.1(2) . . ?
N19C K2 N16C 129.1(3) . . ?
N18C K2 N16C 75.9(2) . . ?
N6C K2 N16C 92.50(18) . . ?
O8T' K2 N16C 147.9(3) . . ?
C2C C1C C9C 120.7(8) . . ?
C2C C1C N1C 119.4(8) . . ?
C9C C1C N1C 119.7(8) . . ?
C1C C2C C3C 122.3(9) . . ?
C1C C2C H2C 118.8 . . ?
C3C C2C H2C 118.8 . . ?
C2C C3C C4C 118.0(10) . . ?
C2C C3C H3C 121.0 . . ?
C4C C3C H3C 121.0 . . ?
C5C C4C C3C 123.1(9) . . ?
C5C C4C H4C 118.4 . . ?
C3C C4C H4C 118.4 . . ?
C4C C5C C6C 124.6(8) . . ?
C4C C5C C9C 119.7(8) . . ?
C6C C5C C9C 115.6(7) . . ?
C7C C6C O1_11 124.8(8) . . ?
C7C C6C C5C 120.2(7) . . ?
O1_11 C6C C5C 115.1(7) . . ?
C6C C7C C8C 118.0(7) . . ?
C6C C7C H7C 121.0 . . ?
C8C C7C H7C 121.0 . . ?
N2C C8C C7C 125.6(7) . . ?
N2C C8C C10C 117.2(7) . . ?
C7C C8C C10C 117.2(7) . . ?
N2C C9C C5C 123.9(7) . . ?
N2C C9C C1C 120.2(8) . . ?
C5C C9C C1C 115.8(8) . . ?
O3C C10C N3C 123.7(7) . . ?
O3C C10C C8C 121.5(7) . . ?
N3C C10C C8C 114.8(7) . . ?
N3C C11C C12C 124.2(7) . . ?
N3C C11C C19C 116.9(6) . . ?
C12C C11C C19C 118.9(7) . . ?
C11C C12C C13C 119.7(7) . . ?
C11C C12C H12C 120.2 . . ?
C13C C12C H12C 120.2 . . ?
C12C C13C C14C 121.1(7) . . ?
C12C C13C H13C 119.5 . . ?
C14C C13C H13C 119.5 . . ?
C15C C14C C13C 120.3(7) . . ?
C15C C14C H14C 119.9 . . ?
C13C C14C H14C 119.9 . . ?
C14C C15C C19C 120.1(7) . . ?
C14C C15C C16C 123.3(7) . . ?
C19C C15C C16C 116.6(6) . . ?
O1_12 C16C C17C 124.1(7) . . ?
O1_12 C16C C15C 116.7(6) . . ?
C17C C16C C15C 119.2(7) . . ?
C18C C17C C16C 118.5(7) . . ?
C18C C17C H17C 120.8 . . ?
C16C C17C H17C 120.8 . . ?
N4C C18C C17C 126.1(7) . . ?
N4C C18C C20C 116.1(6) . . ?
C17C C18C C20C 117.7(6) . . ?
N4C C19C C15C 123.8(6) . . ?
N4C C19C C11C 116.5(6) . . ?
C15C C19C C11C 119.6(6) . . ?
O4C C20C N5C 124.2(7) . . ?
O4C C20C C18C 120.8(7) . . ?
N5C C20C C18C 115.0(6) . . ?
C22C C21C N5C 123.0(7) . . ?
C22C C21C C29C 120.4(7) . . ?
N5C C21C C29C 116.6(7) . . ?
C23C C22C C21C 118.9(8) . . ?
C23C C22C H22C 120.5 . . ?
C21C C22C H22C 120.5 . . ?
C24C C23C C22C 122.8(8) . . ?
C24C C23C H23C 118.6 . . ?
C22C C23C H23C 118.6 . . ?
C23C C24C C25C 119.0(8) . . ?
C23C C24C H24D 120.5 . . ?
C25C C24C H24D 120.5 . . ?
C24C C25C C29C 121.4(8) . . ?
C24C C25C C26C 122.5(8) . . ?
C29C C25C C26C 116.1(8) . . ?
O1_13 C26C C27C 125.7(9) . . ?
O1_13 C26C C25C 114.3(9) . . ?
C27C C26C C25C 120.0(8) . . ?
C26C C27C C28C 117.9(8) . . ?
C26C C27C H27D 121.1 . . ?
C28C C27C H27D 121.1 . . ?
N6C C28C C27C 124.9(9) . . ?
N6C C28C C30C 117.9(8) . . ?
C27C C28C C30C 117.1(9) . . ?
N6C C29C C25C 123.1(7) . . ?
N6C C29C C21C 119.4(7) . . ?
C25C C29C C21C 117.5(7) . . ?
O5C C30C N7C 125.8(9) . . ?
O5C C30C C28C 118.4(10) . . ?
N7C C30C C28C 115.9(8) . . ?
N8C C31C N7C 114.4(7) . . ?
N8C C31C C32C 123.2(9) . . ?
N7C C31C C32C 122.3(10) . . ?
C33C C32C C31C 113.4(9) . . ?
C33C C32C H32C 123.3 . . ?
C31C C32C H32C 123.3 . . ?
C34C C33C C32C 123.2(8) . . ?
C34C C33C H33C 118.4 . . ?
C32C C33C H33C 118.4 . . ?
C33C C34C C35C 119.6(9) . . ?
C33C C34C H34C 120.2 . . ?
C35C C34C H34C 120.2 . . ?
N8C C35C C34C 120.1(9) . . ?
N8C C35C N9C 112.9(7) . . ?
C34C C35C N9C 126.9(8) . . ?
O6C C36C N9C 121.2(10) . . ?
O6C C36C C1D 124.4(8) . . ?
N9C C36C C1D 114.3(8) . . ?
O7C C37C N12C 121.8(9) . . ?
O7C C37C C9D 123.9(9) . . ?
N12C C37C C9D 114.3(9) . . ?
O8C C38C N15C 125.3(8) . . ?
O8C C38C C17D 120.8(8) . . ?
N15C C38C C17D 113.9(8) . . ?
O9C C39C N21C 124.9(13) . . ?
O9C C39C C29D 118.0(16) . . ?
N21C C39C C29D 117.1(12) . . ?
O10C C40C N24C 126.7(12) . . ?
O10C C40C C37D 122.6(11) . . ?
N24C C40C C37D 110.8(12) . . ?
O11C C41C N27C 127.4(8) . . ?
O11C C41C C45D 123.4(8) . . ?
N27C C41C C45D 109.1(7) . . ?
O12C C42C N29C 124.6(8) . . ?
O12C C42C C43C 120.2(8) . . ?
N29C C42C C43C 115.2(8) . . ?
N30C C43C C44C 124.4(9) . . ?
N30C C43C C42C 118.6(8) . . ?
C44C C43C C42C 117.0(9) . . ?
C45C C44C C43C 117.4(10) . . ?
C45C C44C H44C 121.3 . . ?
C43C C44C H44C 121.3 . . ?
C44C C45C C46C 120.3(9) . . ?
C44C C45C O1_18 121.6(11) . . ?
C46C C45C O1_18 118.1(10) . . ?
C45C C46C C51C 119.8(10) . . ?
C45C C46C C47C 120.8(11) . . ?
C51C C46C C47C 119.4(12) . . ?
C48C C47C C46C 116.5(13) . . ?
C48C C47C H47C 121.8 . . ?
C46C C47C H47C 121.8 . . ?
C47C C48C C49C 126.5(12) . . ?
C47C C48C H48C 116.7 . . ?
C49C C48C H48C 116.7 . . ?
C50C C49C C48C 116.8(14) . . ?
C50C C49C H49C 121.6 . . ?
C48C C49C H49C 121.6 . . ?
N31C C50C C49C 124.8(12) . . ?
N31C C50C C51C 116.4(9) . . ?
C49C C50C C51C 118.6(13) . . ?
N30C C51C C46C 121.5(11) . . ?
N30C C51C C50C 116.6(10) . . ?
C46C C51C C50C 122.0(10) . . ?
O13C C52C N31C 124.3(11) . . ?
O13C C52C C53C 122.2(11) . . ?
N31C C52C C53C 113.3(9) . . ?
N32C C53C C54C 124.6(12) . . ?
N32C C53C C52C 116.8(10) . . ?
C54C C53C C52C 118.6(11) . . ?
C55C C54C C53C 117.3(11) . . ?
C55C C54C H54C 121.3 . . ?
C53C C54C H54C 121.3 . . ?
C54C C55C O1_19 124.6(12) . . ?
C54C C55C C56C 123.1(10) . . ?
O1_19 C55C C56C 112.2(12) . . ?
C61C C56C C57C 119.6(10) . . ?
C61C C56C C55C 112.6(11) . . ?
C57C C56C C55C 127.8(11) . . ?
C58C C57C C56C 120.1(10) . . ?
C58C C57C H57C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C57C C58C C59C 120.9(11) . . ?
C57C C58C H58C 119.5 . . ?
C59C C58C H58C 119.5 . . ?
C60C C59C C58C 120.4(10) . . ?
C60C C59C H59C 119.8 . . ?
C58C C59C H59C 119.8 . . ?
C59C C60C N33C 124.8(8) . . ?
C59C C60C C61C 120.7(9) . . ?
N33C C60C C61C 114.3(9) . . ?
N32C C61C C60C 117.8(9) . . ?
N32C C61C C56C 124.1(9) . . ?
C60C C61C C56C 118.0(10) . . ?
O14C C62C N33C 125.8(8) . . ?
O14C C62C C63C 121.5(7) . . ?
N33C C62C C63C 112.7(8) . . ?
N34C C63C C64C 125.9(7) . . ?
N34C C63C C62C 118.0(7) . . ?
C64C C63C C62C 116.1(7) . . ?
C65C C64C C63C 117.6(8) . . ?
C65C C64C H64C 121.2 . . ?
C63C C64C H64C 121.2 . . ?
O1_20 C65C C64C 124.3(8) . . ?
O1_20 C65C C66C 116.7(7) . . ?
C64C C65C C66C 119.0(8) . . ?
C71C C66C C65C 117.8(7) . . ?
C71C C66C C67C 120.9(8) . . ?
C65C C66C C67C 121.2(8) . . ?
C68C C67C C66C 118.0(10) . . ?
C68C C67C H67C 121.0 . . ?
C66C C67C H67C 121.0 . . ?
C67C C68C C69C 122.0(10) . . ?
C67C C68C H68C 119.0 . . ?
C69C C68C H68C 119.0 . . ?
C70C C69C C68C 119.5(10) . . ?
C70C C69C H69C 120.2 . . ?
C68C C69C H69C 120.2 . . ?
C69C C70C C71C 121.8(9) . . ?
C69C C70C N35C 117.9(9) . . ?
C71C C70C N35C 120.0(8) . . ?
N34C C71C C66C 122.0(7) . . ?
N34C C71C C70C 120.4(8) . . ?
C66C C71C C70C 117.6(8) . . ?
O2C N1C O1C 123.8(8) . . ?
O2C N1C C1C 119.2(7) . . ?
O1C N1C C1C 117.1(8) . . ?
C8C N2C C9C 116.3(7) . . ?
C10C N3C C11C 129.3(6) . . ?
C10C N3C H3CA 115.3 . . ?
C11C N3C H3CA 115.3 . . ?
C18C N4C C19C 115.7(6) . . ?
C20C N5C C21C 127.0(6) . . ?
C20C N5C H5C 116.5 . . ?
C21C N5C H5C 116.5 . . ?
C28C N6C C29C 117.9(7) . . ?
C28C N6C K2 100.6(5) . . ?
C29C N6C K2 97.6(4) . . ?
C30C N7C C31C 130.1(8) . . ?
C30C N7C H7CA 115.0 . . ?
C31C N7C H7CA 115.0 . . ?
C31C N8C C35C 120.2(8) . . ?
C36C N9C C35C 130.1(8) . . ?
C36C N9C H9C 115.0 . . ?
C35C N9C H9C 115.0 . . ?
C1D N10C C8D 117.2(8) . . ?
C7D N11C C8D 120.6(8) . . ?
C7D N12C C37C 132.7(8) . . ?
C7D N12C H12D 113.7 . . ?
C37C N12C H12D 113.7 . . ?
C16D N13C C9D 116.1(7) . . ?
C15D N14C C16D 117.3(7) . . ?
C38C N15C C15D 131.1(7) . . ?
C38C N15C H15C 114.5 . . ?
C15D N15C H15C 114.5 . . ?
C17D N16C N17C 120.5(7) . . ?
C17D N16C K2 168.1(5) . . ?
N17C N16C K2 51.8(4) . . ?
C20D N17C N16C 120.5(7) . . ?
C20D N17C K2 132.8(6) . . ?
N16C N17C K2 106.0(5) . . ?
C21D N18C C25D 118.6(9) . . ?
C21D N18C K2 119.7(6) . . ?
C25D N18C K2 121.0(7) . . ?
C26D N19C N20C 122.3(10) . . ?
C26D N19C K2 130.0(8) . . ?
N20C N19C K2 107.1(7) . . ?
C39C N21C C31D 134.5(11) . . ?
C39C N21C H21C 112.8 . . ?
C31D N21C H21C 112.8 . . ?
C31D N22C C38D 119.7(11) . . ?
C38D N23C C37D 118.3(10) . . ?
C39D N24C C40C 128.9(10) . . ?
C39D N24C H24E 115.6 . . ?
C40C N24C H24E 115.6 . . ?
C39D N25C C46D 118.1(8) . . ?
C45D N26C C46D 114.7(8) . . ?
C47D N27C C41C 127.9(7) . . ?
C47D N27C H27E 116.0 . . ?
C41C N27C H27E 116.0 . . ?
C51D N28C C47D 117.7(7) . . ?
C42C N29C C51D 128.0(7) . . ?
C42C N29C H29C 116.0 . . ?
C51D N29C H29C 116.0 . . ?
C43C N30C C51C 116.5(8) . . ?
C52C N31C C50C 130.4(9) . . ?
C52C N31C H31C 114.8 . . ?
C50C N31C H31C 114.8 . . ?
C53C N32C C61C 117.7(9) . . ?
C62C N33C C60C 127.6(7) . . ?
C62C N33C H33D 116.2 . . ?
C60C N33C H33D 116.2 . . ?
C63C N34C C71C 117.2(7) . . ?
O15C N35C O16C 123.5(10) . . ?
O15C N35C C70C 116.4(10) . . ?
O16C N35C C70C 120.1(8) . . ?
N10C C1D C2D 124.6(9) . . ?
N10C C1D C36C 115.5(9) . . ?
C2D C1D C36C 119.8(8) . . ?
C3D C2D C1D 118.0(8) . . ?
C3D C2D H2D 121.0 . . ?
C1D C2D H2D 121.0 . . ?
C2D C3D O1_14 124.7(9) . . ?
C2D C3D C4D 121.5(9) . . ?
O1_14 C3D C4D 113.8(9) . . ?
C5D C4D C3D 127.0(8) . . ?
C5D C4D C8D 117.1(8) . . ?
C3D C4D C8D 115.8(9) . . ?
C4D C5D C6D 121.9(8) . . ?
C4D C5D H5D 119.1 . . ?
C6D C5D H5D 119.1 . . ?
C5D C6D C7D 116.9(9) . . ?
C5D C6D H6D 121.6 . . ?
C7D C6D H6D 121.6 . . ?
N11C C7D N12C 113.9(9) . . ?
N11C C7D C6D 123.4(8) . . ?
N12C C7D C6D 122.7(9) . . ?
N11C C8D N10C 117.2(8) . . ?
N11C C8D C4D 120.0(8) . . ?
N10C C8D C4D 122.8(8) . . ?
N13C C9D C10D 125.0(9) . . ?
N13C C9D C37C 116.1(9) . . ?
C10D C9D C37C 118.9(9) . . ?
C11D C10D C9D 117.7(9) . . ?
C11D C10D H10D 121.2 . . ?
C9D C10D H10D 121.2 . . ?
C10D C11D O1_15 123.7(9) . . ?
C10D C11D C12D 119.1(8) . . ?
O1_15 C11D C12D 117.1(8) . . ?
C16D C12D C13D 117.3(8) . . ?
C16D C12D C11D 118.4(8) . . ?
C13D C12D C11D 124.2(8) . . ?
C14D C13D C12D 120.3(8) . . ?
C14D C13D H13D 119.9 . . ?
C12D C13D H13D 119.9 . . ?
C13D C14D C15D 118.5(8) . . ?
C13D C14D H14D 120.7 . . ?
C15D C14D H14D 120.7 . . ?
N14C C15D N15C 113.3(7) . . ?
N14C C15D C14D 123.8(8) . . ?
N15C C15D C14D 122.8(8) . . ?
N13C C16D N14C 113.9(7) . . ?
N13C C16D C12D 123.4(8) . . ?
N14C C16D C12D 122.7(8) . . ?
N16C C17D C18D 121.9(8) . . ?
N16C C17D C38C 116.4(8) . . ?
C18D C17D C38C 121.6(8) . . ?
C19D C18D C17D 115.7(8) . . ?
C19D C18D H18D 122.2 . . ?
C17D C18D H18D 122.2 . . ?
C20D C19D C18D 120.6(9) . . ?
C20D C19D H19D 119.7 . . ?
C18D C19D H19D 119.7 . . ?
N17C C20D C19D 120.7(8) . . ?
N17C C20D C21D 115.0(9) . . ?
C19D C20D C21D 124.2(9) . . ?
N18C C21D C22D 123.2(10) . . ?
N18C C21D C20D 117.2(9) . . ?
C22D C21D C20D 119.6(10) . . ?
C21D C22D C23D 117.3(11) . . ?
C21D C22D H22D 121.4 . . ?
C23D C22D H22D 121.4 . . ?
C24D C23D C22D 119.9(11) . . ?
C24D C23D H23D 120.1 . . ?
C22D C23D H23D 120.1 . . ?
C25D C24D C23D 118.5(11) . . ?
C25D C24D H24F 120.7 . . ?
C23D C24D H24F 120.7 . . ?
C24D C25D N18C 122.2(11) . . ?
C24D C25D C26D 120.8(12) . . ?
N18C C25D C26D 116.9(11) . . ?
N19C C26D C27D 119.3(12) . . ?
N19C C26D C25D 117.2(10) . . ?
C27D C26D C25D 123.5(13) . . ?
C28D C27D C26D 119.7(13) . . ?
C28D C27D H27F 120.2 . . ?
C26D C27D H27F 120.2 . . ?
C27D C28D C29D 119.6(13) . . ?
C27D C28D H28D 120.2 . . ?
C29D C28D H28D 120.2 . . ?
C28D C29D N20C 120.4(13) . . ?
C28D C29D C39C 127.0(13) . . ?
N20C C29D C39C 112.6(14) . . ?
N19C N20C C29D 118.7(11) . . ?
N22C C31D N21C 114.6(11) . . ?
N22C C31D C32D 124.7(14) . . ?
N21C C31D C32D 120.6(14) . . ?
C33D C32D C31D 115.1(13) . . ?
C33D C32D H32D 122.5 . . ?
C31D C32D H32D 122.5 . . ?
C32D C33D C34D 121.9(12) . . ?
C32D C33D H33E 119.0 . . ?
C34D C33D H33E 119.0 . . ?
C35D C34D C33D 126.1(12) . . ?
C35D C34D C38D 117.6(13) . . ?
C33D C34D C38D 116.2(14) . . ?
C36D C35D O1_16 122.8(13) . . ?
C36D C35D C34D 120.7(10) . . ?
O1_16 C35D C34D 116.3(12) . . ?
C35D C36D C37D 118.0(13) . . ?
C35D C36D H36D 121.0 . . ?
C37D C36D H36D 121.0 . . ?
N23C C37D C36D 122.4(12) . . ?
N23C C37D C40C 116.5(10) . . ?
C36D C37D C40C 121.0(12) . . ?
N23C C38D N22C 114.8(9) . . ?
N23C C38D C34D 122.9(14) . . ?
N22C C38D C34D 122.3(14) . . ?
N25C C39D N24C 113.7(10) . . ?
N25C C39D C40D 122.8(9) . . ?
N24C C39D C40D 123.5(10) . . ?
C41D C40D C39D 118.8(9) . . ?
C41D C40D H40D 120.6 . . ?
C39D C40D H40D 120.6 . . ?
C40D C41D C42D 120.5(9) . . ?
C40D C41D H41D 119.7 . . ?
C42D C41D H41D 119.7 . . ?
C43D C42D C41D 125.1(9) . . ?
C43D C42D C46D 118.5(8) . . ?
C41D C42D C46D 116.4(9) . . ?
O1_17 C43D C42D 117.1(8) . . ?
O1_17 C43D C44D 123.8(8) . . ?
C42D C43D C44D 119.0(8) . . ?
C45D C44D C43D 117.5(8) . . ?
C45D C44D H44D 121.3 . . ?
C43D C44D H44D 121.3 . . ?
N26C C45D C44D 126.6(8) . . ?
N26C C45D C41C 116.0(8) . . ?
C44D C45D C41C 117.3(8) . . ?
N25C C46D N26C 113.1(8) . . ?
N25C C46D C42D 123.3(8) . . ?
N26C C46D C42D 123.6(8) . . ?
N28C C47D C48D 123.8(7) . . ?
N28C C47D N27C 111.3(7) . . ?
C48D C47D N27C 124.9(8) . . ?
C49D C48D C47D 116.6(8) . . ?
C49D C48D H48D 121.7 . . ?
C47D C48D H48D 121.7 . . ?
C48D C49D C50D 122.5(8) . . ?
C48D C49D H49D 118.8 . . ?
C50D C49D H49D 118.8 . . ?
C49D C50D C51D 115.2(7) . . ?
C49D C50D H50D 122.4 . . ?
C51D C50D H50D 122.4 . . ?
N28C C51D C50D 124.2(8) . . ?
N28C C51D N29C 113.3(7) . . ?
C50D C51D N29C 122.5(7) . . ?
C2A C1A C9A 124.9(10) . . ?
C2A C1A N1A 117.4(9) . . ?
C9A C1A N1A 117.4(9) . . ?
C1A C2A C3A 120.0(10) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 119.9(10) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.1(10) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C9A 120.0(8) . . ?
C4A C5A C6A 122.3(9) . . ?
C9A C5A C6A 117.7(8) . . ?
C7A C6A O1_1 125.7(7) . . ?
C7A C6A C5A 118.4(8) . . ?
O1_1 C6A C5A 115.9(7) . . ?
C6A C7A C8A 119.1(7) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
N2A C8A C7A 125.4(8) . . ?
N2A C8A C10A 116.8(8) . . ?
C7A C8A C10A 117.8(8) . . ?
N2A C9A C1A 123.7(9) . . ?
N2A C9A C5A 121.4(8) . . ?
C1A C9A C5A 114.9(9) . . ?
O3A C10A N3A 125.2(8) . . ?
O3A C10A C8A 119.6(8) . . ?
N3A C10A C8A 115.2(8) . . ?
C12A C11A N3A 123.4(7) . . ?
C12A C11A C19A 121.4(8) . . ?
N3A C11A C19A 115.1(7) . . ?
C11A C12A C13A 118.6(8) . . ?
C11A C12A H12A 120.7 . . ?
C13A C12A H12A 120.7 . . ?
C14A C13A C12A 121.6(9) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C13A C14A C15A 120.2(9) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A C16A 124.2(8) . . ?
C14A C15A C19A 119.5(8) . . ?
C16A C15A C19A 116.2(8) . . ?
O1_2 C16A C17A 124.7(9) . . ?
O1_2 C16A C15A 114.5(9) . . ?
C17A C16A C15A 120.8(9) . . ?
C16A C17A C18A 116.9(9) . . ?
C16A C17A H17A 121.5 . . ?
C18A C17A H17A 121.5 . . ?
N4A C18A C17A 124.4(9) . . ?
N4A C18A C20A 117.2(8) . . ?
C17A C18A C20A 118.4(9) . . ?
N4A C19A C15A 122.8(8) . . ?
N4A C19A C11A 118.9(8) . . ?
C15A C19A C11A 118.3(8) . . ?
O4A C20A N5A 127.7(9) . . ?
O4A C20A C18A 122.1(9) . . ?
N5A C20A C18A 110.1(8) . . ?
C22A C21A N5A 126.6(9) . . ?
C22A C21A C29A 120.3(9) . . ?
N5A C21A C29A 113.1(8) . . ?
C21A C22A C23A 120.0(10) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 121.9(10) . . ?
C24A C23A H23A 119.1 . . ?
C22A C23A H23A 119.1 . . ?
C23A C24A C25A 119.7(10) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A H24A 120.1 . . ?
C29A C25A C26A 114.1(9) . . ?
C29A C25A C24A 121.3(10) . . ?
C26A C25A C24A 124.6(10) . . ?
C27A C26A O1_3 124.8(10) . . ?
C27A C26A C25A 121.5(9) . . ?
O1_3 C26A C25A 113.7(9) . . ?
C26A C27A C28A 118.9(9) . . ?
C26A C27A H27A 120.5 . . ?
C28A C27A H27A 120.5 . . ?
N6A C28A C27A 123.2(8) . . ?
N6A C28A C30A 118.9(8) . . ?
C27A C28A C30A 118.0(8) . . ?
N6A C29A C25A 126.5(9) . . ?
N6A C29A C21A 117.0(8) . . ?
C25A C29A C21A 116.6(9) . . ?
O5A C30A N7A 123.5(8) . . ?
O5A C30A C28A 122.0(8) . . ?
N7A C30A C28A 114.5(8) . . ?
N8A C31A C32A 122.3(8) . . ?
N8A C31A N7A 114.6(7) . . ?
C32A C31A N7A 123.1(8) . . ?
C33A C32A C31A 115.2(8) . . ?
C33A C32A H32A 122.4 . . ?
C31A C32A H32A 122.4 . . ?
C34A C33A C32A 124.3(8) . . ?
C34A C33A H33A 117.9 . . ?
C32A C33A H33A 117.9 . . ?
C33A C34A C35A 114.8(8) . . ?
C33A C34A H34A 122.6 . . ?
C35A C34A H34A 122.6 . . ?
N8A C35A C34A 123.5(8) . . ?
N8A C35A N9A 113.5(7) . . ?
C34A C35A N9A 123.0(8) . . ?
O6A C36A N9A 127.2(9) . . ?
O6A C36A C1B 120.0(9) . . ?
N9A C36A C1B 112.6(8) . . ?
O7A C37A N12A 124.1(12) . . ?
O7A C37A C9B 124.0(10) . . ?
N12A C37A C9B 111.9(10) . . ?
O8A C38A N15A 124.4(12) . . ?
O8A C38A C17B 124.9(13) . . ?
N15A C38A C17B 110.7(11) . . ?
O9A C39A N21A 125.1(9) . . ?
O9A C39A C29B 121.8(8) . . ?
N21A C39A C29B 113.1(7) . . ?
O10A C40A N24A 126.9(9) . . ?
O10A C40A C36B 121.6(9) . . ?
N24A C40A C36B 111.6(9) . . ?
O11A C41A N27A 124.8(10) . . ?
O11A C41A C44B 120.1(9) . . ?
N27A C41A C44B 115.0(8) . . ?
O12A C42A N29A 124.4(8) . . ?
O12A C42A C43A 121.5(9) . . ?
N29A C42A C43A 114.2(8) . . ?
N30A C43A C44A 123.1(8) . . ?
N30A C43A C42A 119.2(8) . . ?
C44A C43A C42A 117.7(8) . . ?
C45A C44A C43A 119.4(8) . . ?
C45A C44A H44A 120.3 . . ?
C43A C44A H44A 120.3 . . ?
O1_8 C45A C44A 125.0(8) . . ?
O1_8 C45A C46A 115.6(7) . . ?
C44A C45A C46A 119.3(8) . . ?
C51A C46A C47A 121.2(7) . . ?
C51A C46A C45A 117.3(7) . . ?
C47A C46A C45A 121.5(7) . . ?
C48A C47A C46A 119.0(7) . . ?
C48A C47A H47A 120.5 . . ?
C46A C47A H47A 120.5 . . ?
C47A C48A C49A 121.6(7) . . ?
C47A C48A H48A 119.2 . . ?
C49A C48A H48A 119.2 . . ?
C50A C49A C48A 121.4(7) . . ?
C50A C49A H49A 119.3 . . ?
C48A C49A H49A 119.3 . . ?
C49A C50A N31A 124.2(7) . . ?
C49A C50A C51A 118.3(7) . . ?
N31A C50A C51A 117.3(6) . . ?
N30A C51A C46A 123.4(7) . . ?
N30A C51A C50A 118.4(6) . . ?
C46A C51A C50A 118.2(6) . . ?
N30A C51A K1A 64.3(4) . . ?
C46A C51A K1A 119.3(5) . . ?
C50A C51A K1A 88.4(4) . . ?
O13A C52A N31A 123.8(7) . . ?
O13A C52A C53A 118.7(7) . . ?
N31A C52A C53A 117.5(7) . . ?
N32A C53A C54A 124.4(7) . . ?
N32A C53A C52A 118.5(7) . . ?
C54A C53A C52A 117.0(7) . . ?
C55A C54A C53A 118.9(7) . . ?
C55A C54A H54A 120.5 . . ?
C53A C54A H54A 120.5 . . ?
O1_9 C55A C54A 124.5(7) . . ?
O1_9 C55A C56A 116.4(7) . . ?
C54A C55A C56A 119.1(7) . . ?
C55A C56A C57A 124.1(7) . . ?
C55A C56A C61A 116.8(7) . . ?
C57A C56A C61A 119.0(7) . . ?
C58A C57A C56A 121.4(8) . . ?
C58A C57A H57A 119.3 . . ?
C56A C57A H57A 119.3 . . ?
C57A C58A C59A 120.9(8) . . ?
C57A C58A H58A 119.6 . . ?
C59A C58A H58A 119.6 . . ?
C60A C59A C58A 121.4(7) . . ?
C60A C59A H59A 119.3 . . ?
C58A C59A H59A 119.3 . . ?
C59A C60A N33A 125.6(7) . . ?
C59A C60A C61A 119.1(7) . . ?
N33A C60A C61A 115.3(7) . . ?
N32A C61A C56A 124.4(7) . . ?
N32A C61A C60A 117.5(7) . . ?
C56A C61A C60A 118.1(7) . . ?
O14A C62A N33A 125.9(7) . . ?
O14A C62A C63A 120.7(7) . . ?
N33A C62A C63A 113.4(8) . . ?
N34A C63A C64A 126.9(7) . . ?
N34A C63A C62A 117.4(7) . . ?
C64A C63A C62A 115.6(7) . . ?
C65A C64A C63A 116.8(8) . . ?
C65A C64A H64A 121.6 . . ?
C63A C64A H64A 121.6 . . ?
C64A C65A O1_10 124.8(8) . . ?
C64A C65A C66A 121.1(7) . . ?
O1_10 C65A C66A 114.1(7) . . ?
C67A C66A C71A 121.7(8) . . ?
C67A C66A C65A 122.2(8) . . ?
C71A C66A C65A 116.1(7) . . ?
C66A C67A C68A 119.1(9) . . ?
C66A C67A H67A 120.5 . . ?
C68A C67A H67A 120.5 . . ?
C69A C68A C67A 121.1(9) . . ?
C69A C68A H68A 119.4 . . ?
C67A C68A H68A 119.4 . . ?
C68A C69A C70A 119.7(9) . . ?
C68A C69A H69A 120.2 . . ?
C70A C69A H69A 120.2 . . ?
C69A C70A C71A 121.6(8) . . ?
C69A C70A N35A 115.5(8) . . ?
C71A C70A N35A 122.9(8) . . ?
N34A C71A C66A 121.9(7) . . ?
N34A C71A C70A 121.6(7) . . ?
C66A C71A C70A 116.4(8) . . ?
O2T K1A N19A 113.9(2) . . ?
O2T K1A O3T 65.51(18) . . ?
N19A K1A O3T 131.9(2) . . ?
O2T K1A N17A 117.5(2) . . ?
N19A K1A N17A 105.1(3) . . ?
O3T K1A N17A 117.5(2) . . ?
O2T K1A N18A 140.1(2) . . ?
N19A K1A N18A 53.4(2) . . ?
O3T K1A N18A 153.66(19) . . ?
N17A K1A N18A 52.1(2) . . ?
O2T K1A N30A 141.7(2) . . ?
N19A K1A N30A 91.84(19) . . ?
O3T K1A N30A 76.15(17) . . ?
N17A K1A N30A 79.18(19) . . ?
N18A K1A N30A 77.94(18) . . ?
O2T K1A N20A 96.63(19) . . ?
N19A K1A N20A 22.41(18) . . ?
O3T K1A N20A 112.81(18) . . ?
N17A K1A N20A 127.3(2) . . ?
N18A K1A N20A 75.8(2) . . ?
N30A K1A N20A 98.72(17) . . ?
O2T K1A C51A 150.9(2) . . ?
N19A K1A C51A 69.11(18) . . ?
O3T K1A C51A 90.62(18) . . ?
N17A K1A C51A 87.6(2) . . ?
N18A K1A C51A 66.43(18) . . ?
N30A K1A C51A 22.82(15) . . ?
N20A K1A C51A 76.82(16) . . ?
O2A N1A O1A 125.8(10) . . ?
O2A N1A C1A 118.0(8) . . ?
O1A N1A C1A 116.0(9) . . ?
C8A N2A C9A 117.7(7) . . ?
C10A N3A C11A 129.1(7) . . ?
C10A N3A H3AA 115.5 . . ?
C11A N3A H3AA 115.5 . . ?
C18A N4A C19A 118.5(8) . . ?
C20A N5A C21A 127.6(8) . . ?
C20A N5A H5A 116.2 . . ?
C21A N5A H5A 116.2 . . ?
C28A N6A C29A 115.6(7) . . ?
C30A N7A C31A 128.0(7) . . ?
C30A N7A H7AA 116.0 . . ?
C31A N7A H7AA 116.0 . . ?
C35A N8A C31A 119.9(7) . . ?
C36A N9A C35A 129.6(8) . . ?
C36A N9A H9A 115.2 . . ?
C35A N9A H9A 115.2 . . ?
C1B N10A C8B 118.4(8) . . ?
C7B N11A C8B 120.2(9) . . ?
C37A N12A C7B 131.9(10) . . ?
C37A N12A H12B 114.1 . . ?
C7B N12A H12B 114.1 . . ?
C9B N13A C16B 119.4(10) . . ?
C16B N14A C15B 118.6(11) . . ?
C38A N15A C15B 127.8(10) . . ?
C38A N15A H15A 116.1 . . ?
C15B N15A H15A 116.1 . . ?
C17B N16A N17A 118.2(9) . . ?
C20B N17A N16A 120.1(8) . . ?
C20B N17A K1A 131.0(6) . . ?
N16A N17A K1A 106.9(6) . . ?
C21B N18A C25B 119.7(8) . . ?
C21B N18A K1A 121.5(6) . . ?
C25B N18A K1A 118.8(6) . . ?
N20A N19A C26B 120.8(7) . . ?
N20A N19A K1A 104.6(5) . . ?
C26B N19A K1A 134.5(6) . . ?
C29B N20A N19A 119.3(7) . . ?
C29B N20A K1A 171.7(6) . . ?
N19A N20A K1A 53.0(4) . . ?
C39A N21A C30B 130.6(7) . . ?
C39A N21A H21A 114.7 . . ?
C30B N21A H21A 114.7 . . ?
C30B N22A C37B 117.6(7) . . ?
C36B N23A C37B 117.2(7) . . ?
C40A N24A C38B 132.2(8) . . ?
C40A N24A H24B 113.9 . . ?
C38B N24A H24B 113.9 . . ?
C38B N25A C45B 119.4(8) . . ?
C45B N26A C44B 117.7(8) . . ?
C41A N27A C46B 130.9(8) . . ?
C41A N27A H27B 114.6 . . ?
C46B N27A H27B 114.6 . . ?
C50B N28A C46B 117.4(8) . . ?
C42A N29A C50B 128.7(8) . . ?
C42A N29A H29A 115.6 . . ?
C50B N29A H29A 115.6 . . ?
C43A N30A C51A 117.4(7) . . ?
C43A N30A K1A 105.7(5) . . ?
C51A N30A K1A 92.9(4) . . ?
C52A N31A C50A 124.3(6) . . ?
C52A N31A H31A 117.8 . . ?
C50A N31A H31A 117.8 . . ?
C53A N32A C61A 116.2(6) . . ?
C62A N33A C60A 126.8(7) . . ?
C62A N33A H33B 116.6 . . ?
C60A N33A H33B 116.6 . . ?
C63A N34A C71A 117.1(7) . . ?
O16A N35A O15A 121.6(7) . . ?
O16A N35A C70A 119.3(8) . . ?
O15A N35A C70A 119.1(8) . . ?
N10A C1B C2B 125.5(9) . . ?
N10A C1B C36A 116.6(8) . . ?
C2B C1B C36A 117.8(9) . . ?
C3B C2B C1B 115.5(9) . . ?
C3B C2B H2B 122.2 . . ?
C1B C2B H2B 122.2 . . ?
O1_4 C3B C2B 122.3(11) . . ?
O1_4 C3B C4B 117.0(10) . . ?
C2B C3B C4B 120.7(9) . . ?
C3B C4B C8B 118.5(10) . . ?
C3B C4B C5B 125.7(11) . . ?
C8B C4B C5B 115.8(11) . . ?
C6B C5B C4B 119.8(11) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C7B C6B C5B 118.6(11) . . ?
C7B C6B H6B 120.7 . . ?
C5B C6B H6B 120.7 . . ?
N11A C7B C6B 123.3(12) . . ?
N11A C7B N12A 114.7(9) . . ?
C6B C7B N12A 122.0(10) . . ?
N11A C8B N10A 116.5(9) . . ?
N11A C8B C4B 122.1(9) . . ?
N10A C8B C4B 121.3(11) . . ?
N13A C9B C10B 124.8(12) . . ?
N13A C9B C37A 117.1(10) . . ?
C10B C9B C37A 118.1(11) . . ?
C11B C10B C9B 114.0(11) . . ?
C11B C10B H10B 123.0 . . ?
C9B C10B H10B 123.0 . . ?
O1_5 C11B C12B 116.6(14) . . ?
O1_5 C11B C10B 119.7(13) . . ?
C12B C11B C10B 123.7(10) . . ?
C11B C12B C13B 126.9(11) . . ?
C11B C12B C16B 115.3(13) . . ?
C13B C12B C16B 117.6(13) . . ?
C14B C13B C12B 121.2(12) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C13B C14B C15B 118.8(13) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B H14B 120.6 . . ?
N14A C15B N15A 111.3(10) . . ?
N14A C15B C14B 122.5(13) . . ?
N15A C15B C14B 126.2(13) . . ?
N14A C16B N13A 116.1(11) . . ?
N14A C16B C12B 121.1(14) . . ?
N13A C16B C12B 122.7(13) . . ?
N16A C17B C18B 122.8(10) . . ?
N16A C17B C38A 116.9(12) . . ?
C18B C17B C38A 120.1(11) . . ?
C19B C18B C17B 117.2(11) . . ?
C19B C18B H18B 121.4 . . ?
C17B C18B H18B 121.4 . . ?
C20B C19B C18B 120.0(11) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
N17A C20B C19B 121.7(10) . . ?
N17A C20B C21B 114.0(9) . . ?
C19B C20B C21B 124.3(10) . . ?
N18A C21B C22B 122.1(10) . . ?
N18A C21B C20B 119.0(9) . . ?
C22B C21B C20B 118.9(10) . . ?
C23B C22B C21B 116.8(11) . . ?
C23B C22B H22B 121.6 . . ?
C21B C22B H22B 121.6 . . ?
C24B C23B C22B 121.8(11) . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B H23B 119.1 . . ?
C23B C24B C25B 117.8(10) . . ?
C23B C24B H24C 121.1 . . ?
C25B C24B H24C 121.1 . . ?
N18A C25B C24B 121.5(9) . . ?
N18A C25B C26B 117.6(8) . . ?
C24B C25B C26B 120.8(9) . . ?
N19A C26B C27B 120.9(9) . . ?
N19A C26B C25B 115.7(8) . . ?
C27B C26B C25B 123.4(9) . . ?
C28B C27B C26B 119.1(9) . . ?
C28B C27B H27C 120.4 . . ?
C26B C27B H27C 120.4 . . ?
C27B C28B C29B 117.0(9) . . ?
C27B C28B H28B 121.5 . . ?
C29B C28B H28B 121.5 . . ?
N20A C29B C28B 122.9(9) . . ?
N20A C29B C39A 115.5(8) . . ?
C28B C29B C39A 121.6(8) . . ?
N22A C30B C31B 123.8(9) . . ?
N22A C30B N21A 112.8(7) . . ?
C31B C30B N21A 123.4(8) . . ?
C30B C31B C32B 119.2(8) . . ?
C30B C31B H31B 120.4 . . ?
C32B C31B H31B 120.4 . . ?
C31B C32B C33B 119.5(8) . . ?
C31B C32B H32B 120.3 . . ?
C33B C32B H32B 120.3 . . ?
C34B C33B C37B 118.7(8) . . ?
C34B C33B C32B 124.7(8) . . ?
C37B C33B C32B 116.5(8) . . ?
O1_6 C34B C35B 123.6(8) . . ?
O1_6 C34B C33B 116.3(7) . . ?
C35B C34B C33B 120.1(7) . . ?
C34B C35B C36B 114.9(8) . . ?
C34B C35B H35B 122.5 . . ?
C36B C35B H35B 122.5 . . ?
N23A C36B C35B 127.2(8) . . ?
N23A C36B C40A 116.2(8) . . ?
C35B C36B C40A 116.6(9) . . ?
N22A C37B N23A 114.7(7) . . ?
N22A C37B C33B 123.4(8) . . ?
N23A C37B C33B 121.9(9) . . ?
N25A C38B N24A 115.3(8) . . ?
N25A C38B C39B 126.3(8) . . ?
N24A C38B C39B 118.3(9) . . ?
C38B C39B C40B 114.8(10) . . ?
C38B C39B H39B 122.6 . . ?
C40B C39B H39B 122.6 . . ?
C41B C40B C39B 120.7(9) . . ?
C41B C40B H40B 119.7 . . ?
C39B C40B H40B 119.7 . . ?
C40B C41B C45B 120.3(8) . . ?
C40B C41B C42B 127.5(10) . . ?
C45B C41B C42B 112.2(10) . . ?
C43B C42B O1_7 129.2(10) . . ?
C43B C42B C41B 122.9(9) . . ?
O1_7 C42B C41B 107.8(11) . . ?
C42B C43B C44B 117.2(9) . . ?
C42B C43B H43B 121.4 . . ?
C44B C43B H43B 121.4 . . ?
N26A C44B C43B 125.1(10) . . ?
N26A C44B C41A 115.3(9) . . ?
C43B C44B C41A 119.7(9) . . ?
N26A C45B N25A 116.7(8) . . ?
N26A C45B C41B 124.7(8) . . ?
N25A C45B C41B 118.4(9) . . ?
N28A C46B N27A 112.2(8) . . ?
N28A C46B C47B 122.3(10) . . ?
N27A C46B C47B 125.5(9) . . ?
C48B C47B C46B 116.3(10) . . ?
C48B C47B H47B 121.8 . . ?
C46B C47B H47B 121.8 . . ?
C49B C48B C47B 122.4(9) . . ?
C49B C48B H48B 118.8 . . ?
C47B C48B H48B 118.8 . . ?
C48B C49B C50B 118.1(10) . . ?
C48B C49B H49B 120.9 . . ?
C50B C49B H49B 120.9 . . ?
N28A C50B C49B 123.3(9) . . ?
N28A C50B N29A 111.0(7) . . ?
C49B C50B N29A 125.7(9) . . ?
O1T C1T C2T 106.0(8) . . ?
O1T C1T H1TA 110.5 . . ?
C2T C1T H1TA 110.5 . . ?
O1T C1T H1TB 110.5 . . ?
C2T C1T H1TB 110.5 . . ?
H1TA C1T H1TB 108.7 . . ?
O2T C2T C1T' 124.6(11) . . ?
O2T C2T C1T 98.2(7) . . ?
O2T C2T C3T 112.3(7) . . ?
C1T' C2T C3T 109.0(12) . . ?
C1T C2T C3T 118.0(9) . . ?
O2T C2T H2T 109.2 . . ?
C1T C2T H2T 109.2 . . ?
C3T C2T H2T 109.2 . . ?
O2T C2T H2TA 102.6 . . ?
C1T' C2T H2TA 102.6 . . ?
C3T C2T H2TA 102.6 . . ?
O3T C3T C4T 109.5(7) . . ?
O3T C3T C2T 111.0(8) . . ?
C4T C3T C2T 117.1(7) . . ?
O3T C3T H3T 106.2 . . ?
C4T C3T H3T 106.2 . . ?
C2T C3T H3T 106.2 . . ?
O4T C4T C3T 111.7(8) . . ?
O4T C4T H4TA 109.3 . . ?
C3T C4T H4TA 109.3 . . ?
O4T C4T H4TB 109.3 . . ?
C3T C4T H4TB 109.3 . . ?
H4TA C4T H4TB 107.9 . . ?
C1T O1T H1T 109.5 . . ?
C2T O2T K1A 111.6(5) . . ?
C2T O2T H2TB 109.5 . . ?
K1A O2T H2TB 114.1 . . ?
C3T O3T K1A 109.2(5) . . ?
C3T O3T H3TA 109.5 . . ?
K1A O3T H3TA 128.7 . . ?
C4T O4T H4T 109.5 . . ?
O5T C5T C6T 111.5(7) . . ?
O5T C5T H5TA 109.3 . . ?
C6T C5T H5TA 109.3 . . ?
O5T C5T H5TB 109.3 . . ?
C6T C5T H5TB 109.3 . . ?
H5TA C5T H5TB 108.0 . . ?
O6T C6T C7T 111.4(8) . . ?
O6T C6T C5T 109.1(7) . . ?
C7T C6T C5T 116.2(7) . . ?
O6T C6T H6T 106.5 . . ?
C7T C6T H6T 106.5 . . ?
C5T C6T H6T 106.5 . . ?
O7T C7T C6T 115.8(7) . . ?
O7T C7T C8T' 118.5(11) . . ?
C6T C7T C8T' 110.0(11) . . ?
O7T C7T C8T 100.3(7) . . ?
C6T C7T C8T 114.6(10) . . ?
O7T C7T H7T 108.5 . . ?
C6T C7T H7T 108.5 . . ?
C8T C7T H7T 108.5 . . ?
O7T C7T H7TA 103.4 . . ?
C6T C7T H7TA 103.4 . . ?
C8T' C7T H7TA 103.4 . . ?
O8T C8T C7T 107.2(9) . . ?
O8T C8T H8TA 110.3 . . ?
C7T C8T H8TA 110.3 . . ?
O8T C8T H8TB 110.3 . . ?
C7T C8T H8TB 110.3 . . ?
H8TA C8T H8TB 108.5 . . ?
C5T O5T H5T 109.5 . . ?
C6T O6T K2 110.6(5) . . ?
C6T O6T H6TA 109.5 . . ?
K2 O6T H6TA 122.0 . . ?
C7T O7T K2 108.4(5) . . ?
C7T O7T H7TB 109.5 . . ?
K2 O7T H7TB 118.0 . . ?
C8T O8T H8T 109.5 . . ?
C8T' O8T' K2 110.2(10) . . ?
C8T' O8T' H8T' 109.5 . . ?
K2 O8T' H8T' 140.2 . . ?
O1T' C1T' C2T 98.3(10) . . ?
O1T' C1T' H1TC 112.1 . . ?
C2T C1T' H1TC 112.1 . . ?
O1T' C1T' H1TD 112.1 . . ?
C2T C1T' H1TD 112.1 . . ?
H1TC C1T' H1TD 109.8 . . ?
C1T' O1T' H1T' 109.5 . . ?
O8T' C8T' C7T 105.6(12) . . ?
O8T' C8T' H8TC 110.6 . . ?
C7T C8T' H8TC 110.6 . . ?
O8T' C8T' H8TD 110.6 . . ?
C7T C8T' H8TD 110.6 . . ?
H8TC C8T' H8TD 108.7 . . ?
O1K C1K C2K 171.1(16) . . ?
C6X C1X C2X 120.0 . . ?
C6X C1X CL1X 119.5(5) . . ?
C2X C1X CL1X 120.4(5) . . ?
C1X C6X C5X 120.0 . . ?
C6X C5X C4X 120.0 . . ?
C3X C4X C5X 120.0 . . ?
C4X C3X C2X 120.0 . . ?
C3X C2X C1X 120.0 . . ?
CL2_21 C1R_21 CL1_21 109.23(9) . . ?
CL2_21 C1R_21 CL3_21 109.20(9) . . ?
CL1_21 C1R_21 CL3_21 108.95(9) . . ?
CL3_23 C1R_23 CL2_23 109.18(9) . . ?
CL3_23 C1R_23 CL1_23 109.22(9) . . ?
CL2_23 C1R_23 CL1_23 109.09(9) . . ?
CL1_24 C1R_24 CL2_24 109.04(9) . . ?
CL1_24 C1R_24 CL3_24 109.12(9) . . ?
CL2_24 C1R_24 CL3_24 109.02(9) . . ?
CL2_25 C1R_25 CL1_25 109.10(9) . . ?
CL2_25 C1R_25 CL3_25 109.09(9) . . ?
CL1_25 C1R_25 CL3_25 109.09(9) . . ?
C6A O1_1 C1_1 118.5(5) . . ?
O1_1 C1_1 C2_1 109.3(5) . . ?
C1_1 C2_1 C3_1 110.5(5) . . ?
C1_1 C2_1 C4_1 112.4(6) . . ?
C3_1 C2_1 C4_1 108.4(6) . . ?
C16A O1_2 C1_2 117.5(7) . . ?
O1_2 C1_2 C2_2 109.7(7) . . ?
C1_2 C2_2 C3_2 110.2(9) . . ?
C1_2 C2_2 C4_2 113.5(9) . . ?
C3_2 C2_2 C4_2 105.9(10) . . ?
C26A O1_3 C1_3 119.2(8) . . ?
O1_3 C1_3 C2_3 107.2(8) . . ?
C1_3 C2_3 C3_3 122.0(14) . . ?
C1_3 C2_3 C4_3 111.9(10) . . ?
C3_3 C2_3 C4_3 108.4(14) . . ?
C3B O1_4 C1_4 119.2(8) . . ?
O1_4 C1_4 C2_4 111.0(7) . . ?
C1_4 C2_4 C4_4 110.0(8) . . ?
C1_4 C2_4 C3_4 111.2(10) . . ?
C4_4 C2_4 C3_4 109.7(10) . . ?
C11B O1_5 C1_5 122.6(11) . . ?
O1_5 C1_5 C2_5 102.7(10) . . ?
C1_5 C2_5 C3_5 108.6(15) . . ?
C1_5 C2_5 C4_5 103.2(16) . . ?
C3_5 C2_5 C4_5 94.0(19) . . ?
C34B O1_6 C1_6 119.4(6) . . ?
O1_6 C1_6 C2_6 109.2(5) . . ?
C1_6 C2_6 C4_6 109.5(6) . . ?
C1_6 C2_6 C3_6 113.8(7) . . ?
C4_6 C2_6 C3_6 110.9(7) . . ?
C42B O1_7 C1_7 116.1(9) . . ?
O1_7 C1_7 C2_7 108.7(8) . . ?
C1_7 C2_7 C3_7 121.1(11) . . ?
C1_7 C2_7 C4_7 113.1(10) . . ?
C3_7 C2_7 C4_7 106.3(11) . . ?
C45A O1_8 C1_8 118.6(7) . . ?
O1_8 C1_8 C2_8 107.4(6) . . ?
C1_8 C2_8 C4_8 112.8(8) . . ?
C1_8 C2_8 C3_8 109.5(8) . . ?
C4_8 C2_8 C3_8 109.8(9) . . ?
C55A O1_9 C1_9 119.5(5) . . ?
O1_9 C1_9 C2_9 109.4(5) . . ?
C1_9 C2_9 C4_9 110.2(6) . . ?
C1_9 C2_9 C3_9 109.1(5) . . ?
C4_9 C2_9 C3_9 111.6(6) . . ?
C65A O1_10 C1_10 115.9(6) . . ?
O1_10 C1_10 C2_10 109.2(6) . . ?
C1_10 C2_10 C4_10 108.7(10) . . ?
C1_10 C2_10 C3_10 108.3(7) . . ?
C4_10 C2_10 C3_10 107.4(11) . . ?
C6C O1_11 C1_11 117.9(6) . . ?
O1_11 C1_11 C2_11 109.0(6) . . ?
C1_11 C2_11 C4_11 107.5(11) . . ?
C1_11 C2_11 C3_11 109.2(7) . . ?
C4_11 C2_11 C3_11 110.7(11) . . ?
C16C O1_12 C1_12 119.6(5) . . ?
O1_12 C1_12 C2_12 109.8(5) . . ?
C1_12 C2_12 C4_12 108.8(5) . . ?
C1_12 C2_12 C3_12 110.8(6) . . ?
C4_12 C2_12 C3_12 111.1(6) . . ?
C26C O1_13 C1_13 116.0(8) . . ?
O1_13 C1_13 C2_13 105.3(8) . . ?
C1_13 C2_13 C3_13 111.6(11) . . ?
C1_13 C2_13 C4_13 108.0(11) . . ?
C3_13 C2_13 C4_13 109.9(13) . . ?
C3D O1_14 C1_14 119.2(7) . . ?
O1_14 C1_14 C2_14 109.4(7) . . ?
C1_14 C2_14 C3_14 113.1(8) . . ?
C1_14 C2_14 C4_14 111.6(8) . . ?
C3_14 C2_14 C4_14 108.3(8) . . ?
C11D O1_15 C1_15 117.8(7) . . ?
O1_15 C1_15 C2_15 107.6(6) . . ?
C1_15 C2_15 C3_15 113.2(7) . . ?
C1_15 C2_15 C4_15 109.8(7) . . ?
C3_15 C2_15 C4_15 111.5(8) . . ?
C35D O1_16 C1_16 118.3(9) . . ?
O1_16 C1_16 C2_16 110.0(7) . . ?
C1_16 C2_16 C3_16 110.4(9) . . ?
C1_16 C2_16 C4_16 109.1(7) . . ?
C3_16 C2_16 C4_16 111.4(9) . . ?
C43D O1_17 C1_17 118.3(6) . . ?
O1_17 C1_17 C2_17 110.4(6) . . ?
C1_17 C2_17 C4_17 111.0(6) . . ?
C1_17 C2_17 C3_17 110.0(7) . . ?
C4_17 C2_17 C3_17 111.7(7) . . ?
C1_18 O1_18 C45C 118.3(9) . . ?
O1_18 C1_18 C2_18 114.7(10) . . ?
C1_18 C2_18 C4_18 109.0(12) . . ?
C1_18 C2_18 C3_18 109.9(12) . . ?
C4_18 C2_18 C3_18 104.3(13) . . ?
C55C O1_19 C1_19 116.2(9) . . ?
O1_19 C1_19 C2_19 109.7(9) . . ?
C1_19 C2_19 C3_19 111.5(14) . . ?
C1_19 C2_19 C4_19 109.1(12) . . ?
C3_19 C2_19 C4_19 108.8(15) . . ?
C65C O1_20 C1_20 118.6(6) . . ?
O1_20 C1_20 C2_20 109.9(5) . . ?
C1_20 C2_20 C3_20 111.7(6) . . ?
C1_20 C2_20 C4_20 111.3(7) . . ?
C3_20 C2_20 C4_20 110.4(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
O2E S1E C1E F2E 55.5 . . . . ?
O1E S1E C1E F2E 175.8 . . . . ?
O3E S1E C1E F2E -65.0 . . . . ?
O2E S1E C1E F1E 176.1 . . . . ?
O1E S1E C1E F1E -63.6 . . . . ?
O3E S1E C1E F1E 55.6 . . . . ?
O2E S1E C1E F3E -65.1 . . . . ?
O1E S1E C1E F3E 55.2 . . . . ?
O3E S1E C1E F3E 174.4 . . . . ?
C9C C1C C2C C3C 0.8(14) . . . . ?
N1C C1C C2C C3C -175.8(9) . . . . ?
C1C C2C C3C C4C 0.7(16) . . . . ?
C2C C3C C4C C5C 1.0(16) . . . . ?
C3C C4C C5C C6C 178.5(10) . . . . ?
C3C C4C C5C C9C -4.2(15) . . . . ?
C4C C5C C6C C7C 175.3(9) . . . . ?
C9C C5C C6C C7C -2.1(12) . . . . ?
C4C C5C C6C O1_11 -4.1(13) . . . . ?
C9C C5C C6C O1_11 178.5(7) . . . . ?
O1_11 C6C C7C C8C 176.8(7) . . . . ?
C5C C6C C7C C8C -2.6(11) . . . . ?
C6C C7C C8C N2C 4.1(11) . . . . ?
C6C C7C C8C C10C -176.1(7) . . . . ?
C4C C5C C9C N2C -171.3(8) . . . . ?
C6C C5C C9C N2C 6.2(12) . . . . ?
C4C C5C C9C C1C 5.4(12) . . . . ?
C6C C5C C9C C1C -177.1(7) . . . . ?
C2C C1C C9C N2C 173.0(8) . . . . ?
N1C C1C C9C N2C -10.4(11) . . . . ?
C2C C1C C9C C5C -3.8(12) . . . . ?
N1C C1C C9C C5C 172.8(7) . . . . ?
N2C C8C C10C O3C 168.4(7) . . . . ?
C7C C8C C10C O3C -11.5(10) . . . . ?
N2C C8C C10C N3C -14.6(9) . . . . ?
C7C C8C C10C N3C 165.5(6) . . . . ?
N3C C11C C12C C13C -175.9(7) . . . . ?
C19C C11C C12C C13C 2.4(11) . . . . ?
C11C C12C C13C C14C 2.3(11) . . . . ?
C12C C13C C14C C15C -3.6(11) . . . . ?
C13C C14C C15C C19C -0.1(10) . . . . ?
C13C C14C C15C C16C 179.9(7) . . . . ?
C14C C15C C16C O1_12 -3.2(10) . . . . ?
C19C C15C C16C O1_12 176.8(6) . . . . ?
C14C C15C C16C C17C 176.4(7) . . . . ?
C19C C15C C16C C17C -3.7(9) . . . . ?
O1_12 C16C C17C C18C -178.6(6) . . . . ?
C15C C16C C17C C18C 2.0(10) . . . . ?
C16C C17C C18C N4C 2.3(11) . . . . ?
C16C C17C C18C C20C 179.4(6) . . . . ?
C14C C15C C19C N4C -178.3(6) . . . . ?
C16C C15C C19C N4C 1.8(10) . . . . ?
C14C C15C C19C C11C 4.8(10) . . . . ?
C16C C15C C19C C11C -175.1(6) . . . . ?
N3C C11C C19C N4C -4.7(9) . . . . ?
C12C C11C C19C N4C 176.9(6) . . . . ?
N3C C11C C19C C15C 172.5(6) . . . . ?
C12C C11C C19C C15C -6.0(10) . . . . ?
N4C C18C C20C O4C 171.9(6) . . . . ?
C17C C18C C20C O4C -5.5(10) . . . . ?
N4C C18C C20C N5C -8.7(9) . . . . ?
C17C C18C C20C N5C 173.9(6) . . . . ?
N5C C21C C22C C23C -175.5(7) . . . . ?
C29C C21C C22C C23C 2.8(11) . . . . ?
C21C C22C C23C C24C -1.2(12) . . . . ?
C22C C23C C24C C25C 0.2(12) . . . . ?
C23C C24C C25C C29C -0.9(12) . . . . ?
C23C C24C C25C C26C 177.6(8) . . . . ?
C24C C25C C26C O1_13 -3.7(12) . . . . ?
C29C C25C C26C O1_13 174.8(7) . . . . ?
C24C C25C C26C C27C 178.1(8) . . . . ?
C29C C25C C26C C27C -3.3(12) . . . . ?
O1_13 C26C C27C C28C -177.3(8) . . . . ?
C25C C26C C27C C28C 0.6(13) . . . . ?
C26C C27C C28C N6C 1.7(13) . . . . ?
C26C C27C C28C C30C -177.3(8) . . . . ?
C24C C25C C29C N6C -177.1(7) . . . . ?
C26C C25C C29C N6C 4.3(11) . . . . ?
C24C C25C C29C C21C 2.4(11) . . . . ?
C26C C25C C29C C21C -176.1(7) . . . . ?
C22C C21C C29C N6C 176.2(7) . . . . ?
N5C C21C C29C N6C -5.5(10) . . . . ?
C22C C21C C29C C25C -3.4(10) . . . . ?
N5C C21C C29C C25C 175.0(6) . . . . ?
N6C C28C C30C O5C 178.1(7) . . . . ?
C27C C28C C30C O5C -2.8(12) . . . . ?
N6C C28C C30C N7C -1.6(11) . . . . ?
C27C C28C C30C N7C 177.4(7) . . . . ?
N8C C31C C32C C33C 5.4(11) . . . . ?
N7C C31C C32C C33C -178.3(7) . . . . ?
C31C C32C C33C C34C -3.9(12) . . . . ?
C32C C33C C34C C35C 0.3(13) . . . . ?
C33C C34C C35C N8C 2.2(12) . . . . ?
C33C C34C C35C N9C -179.3(8) . . . . ?
O12C C42C C43C N30C 173.9(7) . . . . ?
N29C C42C C43C N30C -8.7(10) . . . . ?
O12C C42C C43C C44C -6.8(11) . . . . ?
N29C C42C C43C C44C 170.6(7) . . . . ?
N30C C43C C44C C45C 0.2(13) . . . . ?
C42C C43C C44C C45C -179.1(8) . . . . ?
C43C C44C C45C C46C 2.4(14) . . . . ?
C43C C44C C45C O1_18 -178.4(8) . . . . ?
C44C C45C C46C C51C -4.6(15) . . . . ?
O1_18 C45C C46C C51C 176.2(8) . . . . ?
C44C C45C C46C C47C 174.9(9) . . . . ?
O1_18 C45C C46C C47C -4.3(14) . . . . ?
C45C C46C C47C C48C 176.4(11) . . . . ?
C51C C46C C47C C48C -4.0(15) . . . . ?
C46C C47C C48C C49C 1.0(18) . . . . ?
C47C C48C C49C C50C 1.3(17) . . . . ?
C48C C49C C50C N31C -175.1(9) . . . . ?
C48C C49C C50C C51C -0.5(13) . . . . ?
C45C C46C C51C N30C 4.4(14) . . . . ?
C47C C46C C51C N30C -175.2(8) . . . . ?
C45C C46C C51C C50C -175.5(9) . . . . ?
C47C C46C C51C C50C 4.9(14) . . . . ?
N31C C50C C51C N30C -7.4(12) . . . . ?
C49C C50C C51C N30C 177.5(8) . . . . ?
N31C C50C C51C C46C 172.4(8) . . . . ?
C49C C50C C51C C46C -2.6(13) . . . . ?
O13C C52C C53C N32C 164.1(8) . . . . ?
N31C C52C C53C N32C -11.8(12) . . . . ?
O13C C52C C53C C54C -16.8(13) . . . . ?
N31C C52C C53C C54C 167.3(8) . . . . ?
N32C C53C C54C C55C 7.5(15) . . . . ?
C52C C53C C54C C55C -171.5(9) . . . . ?
C53C C54C C55C O1_19 179.9(8) . . . . ?
C53C C54C C55C C56C -2.9(15) . . . . ?
C54C C55C C56C C61C -3.0(13) . . . . ?
O1_19 C55C C56C C61C 174.4(7) . . . . ?
C54C C55C C56C C57C 179.6(10) . . . . ?
O1_19 C55C C56C C57C -3.0(14) . . . . ?
C61C C56C C57C C58C 3.0(14) . . . . ?
C55C C56C C57C C58C -179.8(9) . . . . ?
C56C C57C C58C C59C -5.5(15) . . . . ?
C57C C58C C59C C60C 2.9(14) . . . . ?
C58C C59C C60C N33C -172.8(8) . . . . ?
C58C C59C C60C C61C 2.3(12) . . . . ?
C59C C60C C61C N32C 174.2(7) . . . . ?
N33C C60C C61C N32C -10.2(10) . . . . ?
C59C C60C C61C C56C -4.5(12) . . . . ?
N33C C60C C61C C56C 171.1(7) . . . . ?
C57C C56C C61C N32C -176.8(8) . . . . ?
C55C C56C C61C N32C 5.6(12) . . . . ?
C57C C56C C61C C60C 1.9(12) . . . . ?
C55C C56C C61C C60C -175.7(7) . . . . ?
O14C C62C C63C N34C 169.8(7) . . . . ?
N33C C62C C63C N34C -10.0(9) . . . . ?
O14C C62C C63C C64C -9.4(10) . . . . ?
N33C C62C C63C C64C 170.8(6) . . . . ?
N34C C63C C64C C65C 4.8(11) . . . . ?
C62C C63C C64C C65C -176.1(7) . . . . ?
C63C C64C C65C O1_20 179.1(7) . . . . ?
C63C C64C C65C C66C -0.9(11) . . . . ?
O1_20 C65C C66C C71C 175.1(6) . . . . ?
C64C C65C C66C C71C -4.9(11) . . . . ?
O1_20 C65C C66C C67C -2.6(11) . . . . ?
C64C C65C C66C C67C 177.4(7) . . . . ?
C71C C66C C67C C68C -0.2(12) . . . . ?
C65C C66C C67C C68C 177.4(8) . . . . ?
C66C C67C C68C C69C -1.3(13) . . . . ?
C67C C68C C69C C70C 0.1(14) . . . . ?
C68C C69C C70C C71C 2.6(13) . . . . ?
C68C C69C C70C N35C -170.9(8) . . . . ?
C65C C66C C71C N34C 7.7(11) . . . . ?
C67C C66C C71C N34C -174.6(7) . . . . ?
C65C C66C C71C C70C -175.0(7) . . . . ?
C67C C66C C71C C70C 2.7(11) . . . . ?
C69C C70C C71C N34C 173.4(8) . . . . ?
N35C C70C C71C N34C -13.2(11) . . . . ?
C69C C70C C71C C66C -4.0(12) . . . . ?
N35C C70C C71C C66C 169.5(7) . . . . ?
C2C C1C N1C O2C 140.4(9) . . . . ?
C9C C1C N1C O2C -36.2(11) . . . . ?
C2C C1C N1C O1C -37.7(11) . . . . ?
C9C C1C N1C O1C 145.7(7) . . . . ?
C7C C8C N2C C9C -0.3(10) . . . . ?
C10C C8C N2C C9C 179.8(6) . . . . ?
C5C C9C N2C C8C -5.0(11) . . . . ?
C1C C9C N2C C8C 178.5(7) . . . . ?
O3C C10C N3C C11C -7.4(11) . . . . ?
C8C C10C N3C C11C 175.6(6) . . . . ?
C12C C11C N3C C10C -8.1(11) . . . . ?
C19C C11C N3C C10C 173.5(7) . . . . ?
C17C C18C N4C C19C -4.2(10) . . . . ?
C20C C18C N4C C19C 178.6(6) . . . . ?
C15C C19C N4C C18C 2.0(9) . . . . ?
C11C C19C N4C C18C 179.0(6) . . . . ?
O4C C20C N5C C21C -12.9(11) . . . . ?
C18C C20C N5C C21C 167.7(6) . . . . ?
C22C C21C N5C C20C -6.1(11) . . . . ?
C29C C21C N5C C20C 175.6(7) . . . . ?
C27C C28C N6C C29C -0.8(12) . . . . ?
C30C C28C N6C C29C 178.2(7) . . . . ?
C27C C28C N6C K2 -105.3(8) . . . . ?
C30C C28C N6C K2 73.7(7) . . . . ?
C25C C29C N6C C28C -2.4(11) . . . . ?
C21C C29C N6C C28C 178.1(7) . . . . ?
C25C C29C N6C K2 103.9(7) . . . . ?
C21C C29C N6C K2 -75.7(7) . . . . ?
O5C C30C N7C C31C -2.3(14) . . . . ?
C28C C30C N7C C31C 177.4(7) . . . . ?
N8C C31C N7C C30C -179.5(8) . . . . ?
C32C C31C N7C C30C 3.9(13) . . . . ?
N7C C31C N8C C35C -179.9(6) . . . . ?
C32C C31C N8C C35C -3.3(11) . . . . ?
C34C C35C N8C C31C -0.7(11) . . . . ?
N9C C35C N8C C31C -179.4(7) . . . . ?
O6C C36C N9C C35C -10.7(13) . . . . ?
C1D C36C N9C C35C 170.9(7) . . . . ?
N8C C35C N9C C36C -168.7(7) . . . . ?
C34C C35C N9C C36C 12.7(13) . . . . ?
O7C C37C N12C C7D -7.9(14) . . . . ?
C9D C37C N12C C7D 171.5(8) . . . . ?
O8C C38C N15C C15D -4.6(13) . . . . ?
C17D C38C N15C C15D 173.9(7) . . . . ?
C17D N16C N17C C20D -2.5(11) . . . . ?
K2 N16C N17C C20D -171.5(9) . . . . ?
C17D N16C N17C K2 169.0(5) . . . . ?
O9C C39C N21C C31D -10(2) . . . . ?
C29D C39C N21C C31D 171.2(10) . . . . ?
O10C C40C N24C C39D 4.2(16) . . . . ?
C37D C40C N24C C39D -175.5(8) . . . . ?
O11C C41C N27C C47D 1.1(13) . . . . ?
C45D C41C N27C C47D -177.0(7) . . . . ?
O12C C42C N29C C51D -4.9(12) . . . . ?
C43C C42C N29C C51D 177.7(6) . . . . ?
C44C C43C N30C C51C -0.5(11) . . . . ?
C42C C43C N30C C51C 178.8(7) . . . . ?
C46C C51C N30C C43C -1.8(11) . . . . ?
C50C C51C N30C C43C 178.1(7) . . . . ?
O13C C52C N31C C50C -5.7(15) . . . . ?
C53C C52C N31C C50C 170.1(8) . . . . ?
C49C C50C N31C C52C 0.0(15) . . . . ?
C51C C50C N31C C52C -174.7(9) . . . . ?
C54C C53C N32C C61C -5.1(13) . . . . ?
C52C C53C N32C C61C 173.9(7) . . . . ?
C60C C61C N32C C53C 179.4(7) . . . . ?
C56C C61C N32C C53C -1.9(12) . . . . ?
O14C C62C N33C C60C -8.8(12) . . . . ?
C63C C62C N33C C60C 171.0(7) . . . . ?
C59C C60C N33C C62C -0.7(12) . . . . ?
C61C C60C N33C C62C -176.1(7) . . . . ?
C64C C63C N34C C71C -2.2(11) . . . . ?
C62C C63C N34C C71C 178.8(6) . . . . ?
C66C C71C N34C C63C -4.3(11) . . . . ?
C70C C71C N34C C63C 178.5(7) . . . . ?
C69C C70C N35C O15C -44.4(11) . . . . ?
C71C C70C N35C O15C 141.9(8) . . . . ?
C69C C70C N35C O16C 135.1(9) . . . . ?
C71C C70C N35C O16C -38.6(12) . . . . ?
C8D N10C C1D C2D -1.0(11) . . . . ?
C8D N10C C1D C36C -176.9(7) . . . . ?
O6C C36C C1D N10C 172.0(8) . . . . ?
N9C C36C C1D N10C -9.6(10) . . . . ?
O6C C36C C1D C2D -4.1(12) . . . . ?
N9C C36C C1D C2D 174.3(7) . . . . ?
N10C C1D C2D C3D -0.9(12) . . . . ?
C36C C1D C2D C3D 174.8(7) . . . . ?
C1D C2D C3D O1_14 -176.4(7) . . . . ?
C1D C2D C3D C4D 4.4(12) . . . . ?
C2D C3D C4D C5D 177.5(8) . . . . ?
O1_14 C3D C4D C5D -1.7(12) . . . . ?
C2D C3D C4D C8D -5.5(11) . . . . ?
O1_14 C3D C4D C8D 175.2(6) . . . . ?
C3D C4D C5D C6D 175.2(8) . . . . ?
C8D C4D C5D C6D -1.7(11) . . . . ?
C4D C5D C6D C7D -2.2(12) . . . . ?
C8D N11C C7D N12C 176.2(7) . . . . ?
C8D N11C C7D C6D -2.6(12) . . . . ?
C37C N12C C7D N11C -174.5(8) . . . . ?
C37C N12C C7D C6D 4.3(13) . . . . ?
C5D C6D C7D N11C 4.6(12) . . . . ?
C5D C6D C7D N12C -174.1(8) . . . . ?
C7D N11C C8D N10C -178.9(7) . . . . ?
C7D N11C C8D C4D -1.7(11) . . . . ?
C1D N10C C8D N11C 176.7(7) . . . . ?
C1D N10C C8D C4D -0.3(11) . . . . ?
C5D C4D C8D N11C 3.9(11) . . . . ?
C3D C4D C8D N11C -173.4(7) . . . . ?
C5D C4D C8D N10C -179.2(7) . . . . ?
C3D C4D C8D N10C 3.5(11) . . . . ?
C16D N13C C9D C10D 2.9(11) . . . . ?
C16D N13C C9D C37C -177.9(7) . . . . ?
O7C C37C C9D N13C 173.5(7) . . . . ?
N12C C37C C9D N13C -5.8(10) . . . . ?
O7C C37C C9D C10D -7.1(12) . . . . ?
N12C C37C C9D C10D 173.5(7) . . . . ?
N13C C9D C10D C11D 0.4(12) . . . . ?
C37C C9D C10D C11D -178.9(7) . . . . ?
C9D C10D C11D O1_15 178.7(7) . . . . ?
C9D C10D C11D C12D -5.0(11) . . . . ?
C10D C11D C12D C16D 6.4(11) . . . . ?
O1_15 C11D C12D C16D -177.1(7) . . . . ?
C10D C11D C12D C13D -177.9(8) . . . . ?
O1_15 C11D C12D C13D -1.4(12) . . . . ?
C16D C12D C13D C14D -2.3(11) . . . . ?
C11D C12D C13D C14D -178.0(8) . . . . ?
C12D C13D C14D C15D 1.0(11) . . . . ?
C16D N14C C15D N15C 178.8(6) . . . . ?
C16D N14C C15D C14D -1.5(10) . . . . ?
C38C N15C C15D N14C -172.2(7) . . . . ?
C38C N15C C15D C14D 8.1(12) . . . . ?
C13D C14D C15D N14C 0.9(11) . . . . ?
C13D C14D C15D N15C -179.4(7) . . . . ?
C9D N13C C16D N14C 177.8(6) . . . . ?
C9D N13C C16D C12D -1.3(11) . . . . ?
C15D N14C C16D N13C -179.0(6) . . . . ?
C15D N14C C16D C12D 0.1(10) . . . . ?
C13D C12D C16D N13C -179.2(7) . . . . ?
C11D C12D C16D N13C -3.2(11) . . . . ?
C13D C12D C16D N14C 1.8(11) . . . . ?
C11D C12D C16D N14C 177.8(7) . . . . ?
N17C N16C C17D C18D 0.5(11) . . . . ?
K2 N16C C17D C18D 47(3) . . . . ?
N17C N16C C17D C38C -179.2(6) . . . . ?
K2 N16C C17D C38C -133(2) . . . . ?
O8C C38C C17D N16C 172.4(7) . . . . ?
N15C C38C C17D N16C -6.1(10) . . . . ?
O8C C38C C17D C18D -7.3(12) . . . . ?
N15C C38C C17D C18D 174.2(7) . . . . ?
N16C C17D C18D C19D -0.1(11) . . . . ?
C38C C17D C18D C19D 179.6(7) . . . . ?
C17D C18D C19D C20D 1.6(12) . . . . ?
N16C N17C C20D C19D 4.1(12) . . . . ?
K2 N17C C20D C19D -164.7(6) . . . . ?
N16C N17C C20D C21D -178.1(7) . . . . ?
K2 N17C C20D C21D 13.0(11) . . . . ?
C18D C19D C20D N17C -3.7(13) . . . . ?
C18D C19D C20D C21D 178.7(8) . . . . ?
C25D N18C C21D C22D 0.5(13) . . . . ?
K2 N18C C21D C22D -170.1(7) . . . . ?
C25D N18C C21D C20D -179.5(7) . . . . ?
K2 N18C C21D C20D 9.9(10) . . . . ?
N17C C20D C21D N18C -14.0(11) . . . . ?
C19D C20D C21D N18C 163.7(8) . . . . ?
N17C C20D C21D C22D 166.0(8) . . . . ?
C19D C20D C21D C22D -16.3(13) . . . . ?
N18C C21D C22D C23D -0.7(14) . . . . ?
C20D C21D C22D C23D 179.3(8) . . . . ?
C21D C22D C23D C24D -2.2(15) . . . . ?
C22D C23D C24D C25D 5.0(17) . . . . ?
C23D C24D C25D N18C -5.3(16) . . . . ?
C23D C24D C25D C26D 175.1(10) . . . . ?
C21D N18C C25D C24D 2.5(13) . . . . ?
K2 N18C C25D C24D 173.1(7) . . . . ?
C21D N18C C25D C26D -177.9(8) . . . . ?
K2 N18C C25D C26D -7.3(11) . . . . ?
N20C N19C C26D C27D 3.1(14) . . . . ?
K2 N19C C26D C27D -166.1(7) . . . . ?
N20C N19C C26D C25D -177.1(8) . . . . ?
K2 N19C C26D C25D 13.7(13) . . . . ?
C24D C25D C26D N19C 176.9(9) . . . . ?
N18C C25D C26D N19C -2.7(13) . . . . ?
C24D C25D C26D C27D -3.3(16) . . . . ?
N18C C25D C26D C27D 177.1(9) . . . . ?
N19C C26D C27D C28D -2.4(16) . . . . ?
C25D C26D C27D C28D 177.8(10) . . . . ?
C26D C27D C28D C29D -0.1(18) . . . . ?
C27D C28D C29D N20C 1.9(18) . . . . ?
C27D C28D C29D C39C -179.3(11) . . . . ?
O9C C39C C29D C28D -6.3(18) . . . . ?
N21C C39C C29D C28D 172.7(11) . . . . ?
O9C C39C C29D N20C 172.6(10) . . . . ?
N21C C39C C29D N20C -8.4(14) . . . . ?
C26D N19C N20C C29D -1.3(13) . . . . ?
K2 N19C N20C C29D 170.1(7) . . . . ?
C28D C29D N20C N19C -1.3(15) . . . . ?
C39C C29D N20C N19C 179.7(9) . . . . ?
C38D N22C C31D N21C 178.1(8) . . . . ?
C38D N22C C31D C32D 1.6(15) . . . . ?
C39C N21C C31D N22C -167.0(11) . . . . ?
C39C N21C C31D C32D 9.7(17) . . . . ?
N22C C31D C32D C33D -0.6(15) . . . . ?
N21C C31D C32D C33D -177.0(10) . . . . ?
C31D C32D C33D C34D -1.6(16) . . . . ?
C32D C33D C34D C35D -179.4(11) . . . . ?
C32D C33D C34D C38D 2.6(16) . . . . ?
C33D C34D C35D C36D -176.2(10) . . . . ?
C38D C34D C35D C36D 1.8(15) . . . . ?
C33D C34D C35D O1_16 7.4(16) . . . . ?
C38D C34D C35D O1_16 -174.7(8) . . . . ?
O1_16 C35D C36D C37D 174.9(9) . . . . ?
C34D C35D C36D C37D -1.4(15) . . . . ?
C38D N23C C37D C36D 2.5(14) . . . . ?
C38D N23C C37D C40C 179.8(8) . . . . ?
C35D C36D C37D N23C -0.8(15) . . . . ?
C35D C36D C37D C40C -178.0(9) . . . . ?
O10C C40C C37D N23C 177.5(9) . . . . ?
N24C C40C C37D N23C -2.8(12) . . . . ?
O10C C40C C37D C36D -5.1(15) . . . . ?
N24C C40C C37D C36D 174.6(8) . . . . ?
C37D N23C C38D N22C 177.7(8) . . . . ?
C37D N23C C38D C34D -2.1(14) . . . . ?
C31D N22C C38D N23C 179.8(8) . . . . ?
C31D N22C C38D C34D -0.4(14) . . . . ?
C35D C34D C38D N23C 0.0(15) . . . . ?
C33D C34D C38D N23C 178.1(9) . . . . ?
C35D C34D C38D N22C -179.8(9) . . . . ?
C33D C34D C38D N22C -1.7(14) . . . . ?
C46D N25C C39D N24C 178.1(7) . . . . ?
C46D N25C C39D C40D 0.6(12) . . . . ?
C40C N24C C39D N25C -178.8(8) . . . . ?
C40C N24C C39D C40D -1.2(14) . . . . ?
N25C C39D C40D C41D 0.3(13) . . . . ?
N24C C39D C40D C41D -177.0(8) . . . . ?
C39D C40D C41D C42D 1.4(12) . . . . ?
C40D C41D C42D C43D 176.4(8) . . . . ?
C40D C41D C42D C46D -3.8(12) . . . . ?
C41D C42D C43D O1_17 -4.9(12) . . . . ?
C46D C42D C43D O1_17 175.4(7) . . . . ?
C41D C42D C43D C44D 177.7(8) . . . . ?
C46D C42D C43D C44D -2.1(11) . . . . ?
O1_17 C43D C44D C45D -178.5(7) . . . . ?
C42D C43D C44D C45D -1.2(11) . . . . ?
C46D N26C C45D C44D -3.6(11) . . . . ?
C46D N26C C45D C41C 178.0(6) . . . . ?
C43D C44D C45D N26C 4.4(12) . . . . ?
C43D C44D C45D C41C -177.2(7) . . . . ?
O11C C41C C45D N26C 174.8(7) . . . . ?
N27C C41C C45D N26C -7.1(9) . . . . ?
O11C C41C C45D C44D -3.8(12) . . . . ?
N27C C41C C45D C44D 174.4(7) . . . . ?
C39D N25C C46D N26C 178.3(7) . . . . ?
C39D N25C C46D C42D -3.3(12) . . . . ?
C45D N26C C46D N25C 178.3(7) . . . . ?
C45D N26C C46D C42D -0.2(11) . . . . ?
C43D C42D C46D N25C -175.3(7) . . . . ?
C41D C42D C46D N25C 4.9(11) . . . . ?
C43D C42D C46D N26C 2.9(12) . . . . ?
C41D C42D C46D N26C -176.8(7) . . . . ?
C51D N28C C47D C48D 0.2(11) . . . . ?
C51D N28C C47D N27C -178.4(6) . . . . ?
C41C N27C C47D N28C 179.8(7) . . . . ?
C41C N27C C47D C48D 1.1(12) . . . . ?
N28C C47D C48D C49D 0.2(11) . . . . ?
N27C C47D C48D C49D 178.7(7) . . . . ?
C47D C48D C49D C50D -0.4(11) . . . . ?
C48D C49D C50D C51D 0.1(11) . . . . ?
C47D N28C C51D C50D -0.5(11) . . . . ?
C47D N28C C51D N29C 178.3(6) . . . . ?
C49D C50D C51D N28C 0.3(11) . . . . ?
C49D C50D C51D N29C -178.4(6) . . . . ?
C42C N29C C51D N28C 177.7(7) . . . . ?
C42C N29C C51D C50D -3.5(11) . . . . ?
C9A C1A C2A C3A -0.1(14) . . . . ?
N1A C1A C2A C3A -172.9(8) . . . . ?
C1A C2A C3A C4A 2.0(14) . . . . ?
C2A C3A C4A C5A 0.1(14) . . . . ?
C3A C4A C5A C9A -4.0(12) . . . . ?
C3A C4A C5A C6A 176.9(8) . . . . ?
C4A C5A C6A C7A 177.1(7) . . . . ?
C9A C5A C6A C7A -2.0(10) . . . . ?
C4A C5A C6A O1_1 -2.0(11) . . . . ?
C9A C5A C6A O1_1 178.9(6) . . . . ?
O1_1 C6A C7A C8A 177.5(6) . . . . ?
C5A C6A C7A C8A -1.5(10) . . . . ?
C6A C7A C8A N2A 3.9(11) . . . . ?
C6A C7A C8A C10A -177.1(7) . . . . ?
C2A C1A C9A N2A 177.2(8) . . . . ?
N1A C1A C9A N2A -9.9(11) . . . . ?
C2A C1A C9A C5A -3.6(12) . . . . ?
N1A C1A C9A C5A 169.2(7) . . . . ?
C4A C5A C9A N2A -175.3(7) . . . . ?
C6A C5A C9A N2A 3.8(11) . . . . ?
C4A C5A C9A C1A 5.5(11) . . . . ?
C6A C5A C9A C1A -175.4(7) . . . . ?
N2A C8A C10A O3A 168.4(7) . . . . ?
C7A C8A C10A O3A -10.6(10) . . . . ?
N2A C8A C10A N3A -12.5(10) . . . . ?
C7A C8A C10A N3A 168.5(6) . . . . ?
N3A C11A C12A C13A -173.0(7) . . . . ?
C19A C11A C12A C13A 2.1(11) . . . . ?
C11A C12A C13A C14A 4.0(12) . . . . ?
C12A C13A C14A C15A -6.1(13) . . . . ?
C13A C14A C15A C16A 179.9(8) . . . . ?
C13A C14A C15A C19A 1.9(13) . . . . ?
C14A C15A C16A O1_2 -2.6(13) . . . . ?
C19A C15A C16A O1_2 175.4(7) . . . . ?
C14A C15A C16A C17A 177.5(9) . . . . ?
C19A C15A C16A C17A -4.5(13) . . . . ?
O1_2 C16A C17A C18A -179.8(9) . . . . ?
C15A C16A C17A C18A 0.2(14) . . . . ?
C16A C17A C18A N4A 4.9(15) . . . . ?
C16A C17A C18A C20A -175.4(9) . . . . ?
C14A C15A C19A N4A -177.2(8) . . . . ?
C16A C15A C19A N4A 4.7(12) . . . . ?
C14A C15A C19A C11A 3.9(12) . . . . ?
C16A C15A C19A C11A -174.2(7) . . . . ?
C12A C11A C19A N4A 175.1(7) . . . . ?
N3A C11A C19A N4A -9.4(10) . . . . ?
C12A C11A C19A C15A -6.0(11) . . . . ?
N3A C11A C19A C15A 169.5(7) . . . . ?
N4A C18A C20A O4A 168.3(9) . . . . ?
C17A C18A C20A O4A -11.5(14) . . . . ?
N4A C18A C20A N5A -15.7(11) . . . . ?
C17A C18A C20A N5A 164.5(8) . . . . ?
N5A C21A C22A C23A -176.1(9) . . . . ?
C29A C21A C22A C23A 3.5(13) . . . . ?
C21A C22A C23A C24A 0.2(15) . . . . ?
C22A C23A C24A C25A -0.9(16) . . . . ?
C23A C24A C25A C29A -2.1(14) . . . . ?
C23A C24A C25A C26A 177.8(10) . . . . ?
C29A C25A C26A C27A -3.8(13) . . . . ?
C24A C25A C26A C27A 176.3(9) . . . . ?
C29A C25A C26A O1_3 178.3(8) . . . . ?
C24A C25A C26A O1_3 -1.6(13) . . . . ?
O1_3 C26A C27A C28A 178.0(8) . . . . ?
C25A C26A C27A C28A 0.4(14) . . . . ?
C26A C27A C28A N6A 2.6(13) . . . . ?
C26A C27A C28A C30A -177.6(8) . . . . ?
C26A C25A C29A N6A 5.0(13) . . . . ?
C24A C25A C29A N6A -175.1(8) . . . . ?
C26A C25A C29A C21A -174.4(8) . . . . ?
C24A C25A C29A C21A 5.5(12) . . . . ?
C22A C21A C29A N6A 174.3(8) . . . . ?
N5A C21A C29A N6A -6.1(11) . . . . ?
C22A C21A C29A C25A -6.2(12) . . . . ?
N5A C21A C29A C25A 173.4(7) . . . . ?
N6A C28A C30A O5A 175.7(7) . . . . ?
C27A C28A C30A O5A -4.1(11) . . . . ?
N6A C28A C30A N7A -4.2(10) . . . . ?
C27A C28A C30A N7A 176.1(7) . . . . ?
N8A C31A C32A C33A 1.8(11) . . . . ?
N7A C31A C32A C33A -177.8(7) . . . . ?
C31A C32A C33A C34A -0.4(11) . . . . ?
C32A C33A C34A C35A -0.7(11) . . . . ?
C33A C34A C35A N8A 0.5(10) . . . . ?
C33A C34A C35A N9A -178.8(7) . . . . ?
O12A C42A C43A N30A 176.5(8) . . . . ?
N29A C42A C43A N30A -3.3(12) . . . . ?
O12A C42A C43A C44A -2.6(13) . . . . ?
N29A C42A C43A C44A 177.6(8) . . . . ?
N30A C43A C44A C45A 3.4(13) . . . . ?
C42A C43A C44A C45A -177.5(8) . . . . ?
C43A C44A C45A O1_8 177.1(8) . . . . ?
C43A C44A C45A C46A -0.8(13) . . . . ?
O1_8 C45A C46A C51A -180.0(7) . . . . ?
C44A C45A C46A C51A -1.9(12) . . . . ?
O1_8 C45A C46A C47A -1.1(12) . . . . ?
C44A C45A C46A C47A 177.1(8) . . . . ?
C51A C46A C47A C48A -3.0(12) . . . . ?
C45A C46A C47A C48A 178.1(8) . . . . ?
C46A C47A C48A C49A -0.4(12) . . . . ?
C47A C48A C49A C50A 0.8(11) . . . . ?
C48A C49A C50A N31A -174.6(7) . . . . ?
C48A C49A C50A C51A 1.9(10) . . . . ?
C47A C46A C51A N30A -176.6(7) . . . . ?
C45A C46A C51A N30A 2.3(11) . . . . ?
C47A C46A C51A C50A 5.6(11) . . . . ?
C45A C46A C51A C50A -175.5(7) . . . . ?
C47A C46A C51A K1A -99.7(8) . . . . ?
C45A C46A C51A K1A 79.2(8) . . . . ?
C49A C50A C51A N30A 177.0(6) . . . . ?
N31A C50A C51A N30A -6.1(9) . . . . ?
C49A C50A C51A C46A -5.1(10) . . . . ?
N31A C50A C51A C46A 171.8(6) . . . . ?
C49A C50A C51A K1A 117.6(6) . . . . ?
N31A C50A C51A K1A -65.5(6) . . . . ?
O13A C52A C53A N32A 178.5(6) . . . . ?
N31A C52A C53A N32A 0.0(10) . . . . ?
O13A C52A C53A C54A 2.4(10) . . . . ?
N31A C52A C53A C54A -176.1(6) . . . . ?
N32A C53A C54A C55A 3.0(11) . . . . ?
C52A C53A C54A C55A 178.9(6) . . . . ?
C53A C54A C55A O1_9 -179.0(6) . . . . ?
C53A C54A C55A C56A 0.3(11) . . . . ?
O1_9 C55A C56A C57A -2.1(11) . . . . ?
C54A C55A C56A C57A 178.5(7) . . . . ?
O1_9 C55A C56A C61A 177.1(6) . . . . ?
C54A C55A C56A C61A -2.2(10) . . . . ?
C55A C56A C57A C58A -179.0(8) . . . . ?
C61A C56A C57A C58A 1.8(12) . . . . ?
C56A C57A C58A C59A -3.2(12) . . . . ?
C57A C58A C59A C60A 1.4(13) . . . . ?
C58A C59A C60A N33A -176.9(8) . . . . ?
C58A C59A C60A C61A 1.7(12) . . . . ?
C55A C56A C61A N32A 1.2(11) . . . . ?
C57A C56A C61A N32A -179.5(7) . . . . ?
C55A C56A C61A C60A -178.0(7) . . . . ?
C57A C56A C61A C60A 1.3(10) . . . . ?
C59A C60A C61A N32A 177.8(7) . . . . ?
N33A C60A C61A N32A -3.5(10) . . . . ?
C59A C60A C61A C56A -2.9(11) . . . . ?
N33A C60A C61A C56A 175.8(7) . . . . ?
O14A C62A C63A N34A 172.9(8) . . . . ?
N33A C62A C63A N34A -6.2(11) . . . . ?
O14A C62A C63A C64A -6.0(12) . . . . ?
N33A C62A C63A C64A 175.0(7) . . . . ?
N34A C63A C64A C65A -1.0(13) . . . . ?
C62A C63A C64A C65A 177.7(8) . . . . ?
C63A C64A C65A O1_10 178.4(8) . . . . ?
C63A C64A C65A C66A 0.5(13) . . . . ?
C64A C65A C66A C67A 179.1(10) . . . . ?
O1_10 C65A C66A C67A 1.0(14) . . . . ?
C64A C65A C66A C71A -1.7(14) . . . . ?
O1_10 C65A C66A C71A -179.9(8) . . . . ?
C71A C66A C67A C68A 3.4(16) . . . . ?
C65A C66A C67A C68A -177.6(11) . . . . ?
C66A C67A C68A C69A -4.7(18) . . . . ?
C67A C68A C69A C70A 0.7(18) . . . . ?
C68A C69A C70A C71A 4.6(16) . . . . ?
C68A C69A C70A N35A -175.9(10) . . . . ?
C67A C66A C71A N34A -177.3(9) . . . . ?
C65A C66A C71A N34A 3.5(13) . . . . ?
C67A C66A C71A C70A 1.7(14) . . . . ?
C65A C66A C71A C70A -177.5(8) . . . . ?
C69A C70A C71A N34A 173.3(9) . . . . ?
N35A C70A C71A N34A -6.2(13) . . . . ?
C69A C70A C71A C66A -5.7(13) . . . . ?
N35A C70A C71A C66A 174.8(8) . . . . ?
C2A C1A N1A O2A 132.8(9) . . . . ?
C9A C1A N1A O2A -40.6(11) . . . . ?
C2A C1A N1A O1A -43.2(11) . . . . ?
C9A C1A N1A O1A 143.4(7) . . . . ?
C7A C8A N2A C9A -2.2(11) . . . . ?
C10A C8A N2A C9A 178.8(6) . . . . ?
C1A C9A N2A C8A 177.4(7) . . . . ?
C5A C9A N2A C8A -1.7(11) . . . . ?
O3A C10A N3A C11A -5.1(12) . . . . ?
C8A C10A N3A C11A 175.8(7) . . . . ?
C12A C11A N3A C10A -5.0(12) . . . . ?
C19A C11A N3A C10A 179.5(7) . . . . ?
C17A C18A N4A C19A -4.8(13) . . . . ?
C20A C18A N4A C19A 175.4(7) . . . . ?
C15A C19A N4A C18A -0.2(12) . . . . ?
C11A C19A N4A C18A 178.7(7) . . . . ?
O4A C20A N5A C21A -17.2(16) . . . . ?
C18A C20A N5A C21A 167.0(8) . . . . ?
C22A C21A N5A C20A 6.4(14) . . . . ?
C29A C21A N5A C20A -173.2(8) . . . . ?
C27A C28A N6A C29A -1.7(11) . . . . ?
C30A C28A N6A C29A 178.5(7) . . . . ?
C25A C29A N6A C28A -2.3(12) . . . . ?
C21A C29A N6A C28A 177.1(7) . . . . ?
O5A C30A N7A C31A -3.8(12) . . . . ?
C28A C30A N7A C31A 176.1(6) . . . . ?
N8A C31A N7A C30A 176.5(7) . . . . ?
C32A C31A N7A C30A -3.9(11) . . . . ?
C34A C35A N8A C31A 0.8(11) . . . . ?
N9A C35A N8A C31A -179.9(6) . . . . ?
C32A C31A N8A C35A -2.0(11) . . . . ?
N7A C31A N8A C35A 177.6(6) . . . . ?
O6A C36A N9A C35A -1.4(13) . . . . ?
C1B C36A N9A C35A 174.6(7) . . . . ?
N8A C35A N9A C36A -175.7(7) . . . . ?
C34A C35A N9A C36A 3.7(12) . . . . ?
O7A C37A N12A C7B -1.4(16) . . . . ?
C9B C37A N12A C7B 179.4(9) . . . . ?
O8A C38A N15A C15B -14.1(19) . . . . ?
C17B C38A N15A C15B 168.2(11) . . . . ?
C17B N16A N17A C20B 1.2(12) . . . . ?
C17B N16A N17A K1A 166.5(7) . . . . ?
C26B N19A N20A C29B -0.5(10) . . . . ?
K1A N19A N20A C29B 176.5(5) . . . . ?
C26B N19A N20A K1A -177.0(8) . . . . ?
O9A C39A N21A C30B -3.8(13) . . . . ?
C29B C39A N21A C30B 176.2(7) . . . . ?
O10A C40A N24A C38B -2.8(15) . . . . ?
C36B C40A N24A C38B 177.3(7) . . . . ?
O11A C41A N27A C46B 10.7(15) . . . . ?
C44B C41A N27A C46B -172.5(8) . . . . ?
O12A C42A N29A C50B -4.0(15) . . . . ?
C43A C42A N29A C50B 175.9(8) . . . . ?
C44A C43A N30A C51A -3.0(11) . . . . ?
C42A C43A N30A C51A 178.0(7) . . . . ?
C44A C43A N30A K1A -104.8(8) . . . . ?
C42A C43A N30A K1A 76.1(8) . . . . ?
C46A C51A N30A C43A 0.0(10) . . . . ?
C50A C51A N30A C43A 177.8(6) . . . . ?
K1A C51A N30A C43A -109.4(6) . . . . ?
C46A C51A N30A K1A 109.4(7) . . . . ?
C50A C51A N30A K1A -72.8(6) . . . . ?
O13A C52A N31A C50A -10.6(11) . . . . ?
C53A C52A N31A C50A 167.9(6) . . . . ?
C49A C50A N31A C52A -14.4(11) . . . . ?
C51A C50A N31A C52A 169.0(6) . . . . ?
C54A C53A N32A C61A -4.0(10) . . . . ?
C52A C53A N32A C61A -179.8(6) . . . . ?
C56A C61A N32A C53A 1.8(10) . . . . ?
C60A C61A N32A C53A -178.9(6) . . . . ?
O14A C62A N33A C60A -9.1(13) . . . . ?
C63A C62A N33A C60A 169.9(7) . . . . ?
C59A C60A N33A C62A -10.5(13) . . . . ?
C61A C60A N33A C62A 170.8(7) . . . . ?
C64A C63A N34A C71A 2.7(13) . . . . ?
C62A C63A N34A C71A -176.0(7) . . . . ?
C66A C71A N34A C63A -4.0(12) . . . . ?
C70A C71A N34A C63A 177.0(8) . . . . ?
C69A C70A N35A O16A -21.5(11) . . . . ?
C71A C70A N35A O16A 158.0(8) . . . . ?
C69A C70A N35A O15A 156.2(9) . . . . ?
C71A C70A N35A O15A -24.3(12) . . . . ?
C8B N10A C1B C2B 1.8(12) . . . . ?
C8B N10A C1B C36A -179.7(7) . . . . ?
O6A C36A C1B N10A 178.0(7) . . . . ?
N9A C36A C1B N10A 1.6(10) . . . . ?
O6A C36A C1B C2B -3.3(11) . . . . ?
N9A C36A C1B C2B -179.7(7) . . . . ?
N10A C1B C2B C3B -1.4(12) . . . . ?
C36A C1B C2B C3B -179.9(7) . . . . ?
C1B C2B C3B O1_4 -178.3(7) . . . . ?
C1B C2B C3B C4B 0.5(12) . . . . ?
O1_4 C3B C4B C8B 178.7(7) . . . . ?
C2B C3B C4B C8B 0.0(13) . . . . ?
O1_4 C3B C4B C5B -2.6(13) . . . . ?
C2B C3B C4B C5B 178.6(8) . . . . ?
C3B C4B C5B C6B -179.5(9) . . . . ?
C8B C4B C5B C6B -0.8(12) . . . . ?
C4B C5B C6B C7B -2.8(14) . . . . ?
C8B N11A C7B C6B -1.4(13) . . . . ?
C8B N11A C7B N12A 177.3(7) . . . . ?
C5B C6B C7B N11A 4.1(14) . . . . ?
C5B C6B C7B N12A -174.6(8) . . . . ?
C37A N12A C7B N11A 178.8(9) . . . . ?
C37A N12A C7B C6B -2.4(15) . . . . ?
C7B N11A C8B N10A 179.3(7) . . . . ?
C7B N11A C8B C4B -2.5(12) . . . . ?
C1B N10A C8B N11A 177.0(7) . . . . ?
C1B N10A C8B C4B -1.2(11) . . . . ?
C3B C4B C8B N11A -177.7(8) . . . . ?
C5B C4B C8B N11A 3.5(12) . . . . ?
C3B C4B C8B N10A 0.4(12) . . . . ?
C5B C4B C8B N10A -178.4(7) . . . . ?
C16B N13A C9B C10B 3.5(15) . . . . ?
C16B N13A C9B C37A -176.3(8) . . . . ?
O7A C37A C9B N13A -179.3(9) . . . . ?
N12A C37A C9B N13A -0.1(12) . . . . ?
O7A C37A C9B C10B 0.9(14) . . . . ?
N12A C37A C9B C10B -179.9(8) . . . . ?
N13A C9B C10B C11B -2.0(14) . . . . ?
C37A C9B C10B C11B 177.8(9) . . . . ?
C9B C10B C11B O1_5 -178.3(8) . . . . ?
C9B C10B C11B C12B 0.9(15) . . . . ?
O1_5 C11B C12B C13B 2.5(17) . . . . ?
C10B C11B C12B C13B -176.7(11) . . . . ?
O1_5 C11B C12B C16B 178.0(9) . . . . ?
C10B C11B C12B C16B -1.2(15) . . . . ?
C11B C12B C13B C14B 174.4(11) . . . . ?
C16B C12B C13B C14B -1.0(16) . . . . ?
C12B C13B C14B C15B -1.6(18) . . . . ?
C16B N14A C15B N15A 175.5(9) . . . . ?
C16B N14A C15B C14B -5.0(16) . . . . ?
C38A N15A C15B N14A -167.1(11) . . . . ?
C38A N15A C15B C14B 13.4(19) . . . . ?
C13B C14B C15B N14A 4.8(17) . . . . ?
C13B C14B C15B N15A -175.8(11) . . . . ?
C15B N14A C16B N13A -175.8(9) . . . . ?
C15B N14A C16B C12B 2.1(15) . . . . ?
C9B N13A C16B N14A 174.1(9) . . . . ?
C9B N13A C16B C12B -3.8(14) . . . . ?
C11B C12B C16B N14A -175.1(10) . . . . ?
C13B C12B C16B N14A 0.8(15) . . . . ?
C11B C12B C16B N13A 2.6(14) . . . . ?
C13B C12B C16B N13A 178.6(10) . . . . ?
N17A N16A C17B C18B -2.7(14) . . . . ?
N17A N16A C17B C38A -179.4(8) . . . . ?
O8A C38A C17B N16A 170.6(11) . . . . ?
N15A C38A C17B N16A -11.7(14) . . . . ?
O8A C38A C17B C18B -6.2(17) . . . . ?
N15A C38A C17B C18B 171.5(10) . . . . ?
N16A C17B C18B C19B 3.2(16) . . . . ?
C38A C17B C18B C19B 179.8(10) . . . . ?
C17B C18B C19B C20B -2.2(17) . . . . ?
N16A N17A C20B C19B -0.3(13) . . . . ?
K1A N17A C20B C19B -161.6(7) . . . . ?
N16A N17A C20B C21B -178.2(7) . . . . ?
K1A N17A C20B C21B 20.5(11) . . . . ?
C18B C19B C20B N17A 0.9(16) . . . . ?
C18B C19B C20B C21B 178.6(10) . . . . ?
C25B N18A C21B C22B -1.5(13) . . . . ?
K1A N18A C21B C22B 179.6(7) . . . . ?
C25B N18A C21B C20B 179.9(8) . . . . ?
K1A N18A C21B C20B 1.1(11) . . . . ?
N17A C20B C21B N18A -12.2(12) . . . . ?
C19B C20B C21B N18A 170.0(9) . . . . ?
N17A C20B C21B C22B 169.2(9) . . . . ?
C19B C20B C21B C22B -8.6(15) . . . . ?
N18A C21B C22B C23B -0.4(15) . . . . ?
C20B C21B C22B C23B 178.1(10) . . . . ?
C21B C22B C23B C24B -0.9(17) . . . . ?
C22B C23B C24B C25B 4.0(17) . . . . ?
C21B N18A C25B C24B 4.9(13) . . . . ?
K1A N18A C25B C24B -176.3(7) . . . . ?
C21B N18A C25B C26B -176.5(7) . . . . ?
K1A N18A C25B C26B 2.3(9) . . . . ?
C23B C24B C25B N18A -6.0(14) . . . . ?
C23B C24B C25B C26B 175.4(9) . . . . ?
N20A N19A C26B C27B 1.4(11) . . . . ?
K1A N19A C26B C27B -174.5(6) . . . . ?
N20A N19A C26B C25B 179.2(6) . . . . ?
K1A N19A C26B C25B 3.2(11) . . . . ?
N18A C25B C26B N19A -3.4(11) . . . . ?
C24B C25B C26B N19A 175.2(8) . . . . ?
N18A C25B C26B C27B 174.4(8) . . . . ?
C24B C25B C26B C27B -7.0(13) . . . . ?
N19A C26B C27B C28B -0.5(12) . . . . ?
C25B C26B C27B C28B -178.1(8) . . . . ?
C26B C27B C28B C29B -1.1(12) . . . . ?
N19A N20A C29B C28B -1.2(11) . . . . ?
N19A N20A C29B C39A -179.1(6) . . . . ?
C27B C28B C29B N20A 2.0(12) . . . . ?
C27B C28B C29B C39A 179.8(7) . . . . ?
O9A C39A C29B N20A 172.7(7) . . . . ?
N21A C39A C29B N20A -7.2(9) . . . . ?
O9A C39A C29B C28B -5.2(11) . . . . ?
N21A C39A C29B C28B 174.9(7) . . . . ?
C37B N22A C30B C31B -0.8(11) . . . . ?
C37B N22A C30B N21A -179.9(6) . . . . ?
C39A N21A C30B N22A -177.9(7) . . . . ?
C39A N21A C30B C31B 3.0(12) . . . . ?
N22A C30B C31B C32B -0.4(11) . . . . ?
N21A C30B C31B C32B 178.6(7) . . . . ?
C30B C31B C32B C33B 2.0(11) . . . . ?
C31B C32B C33B C34B -179.2(7) . . . . ?
C31B C32B C33B C37B -2.3(10) . . . . ?
C37B C33B C34B O1_6 -178.4(6) . . . . ?
C32B C33B C34B O1_6 -1.5(11) . . . . ?
C37B C33B C34B C35B 0.3(11) . . . . ?
C32B C33B C34B C35B 177.1(7) . . . . ?
O1_6 C34B C35B C36B 178.4(7) . . . . ?
C33B C34B C35B C36B -0.2(10) . . . . ?
C37B N23A C36B C35B -1.0(11) . . . . ?
C37B N23A C36B C40A 177.7(6) . . . . ?
C34B C35B C36B N23A 0.6(11) . . . . ?
C34B C35B C36B C40A -178.2(7) . . . . ?
O10A C40A C36B N23A 177.1(8) . . . . ?
N24A C40A C36B N23A -3.0(10) . . . . ?
O10A C40A C36B C35B -4.0(12) . . . . ?
N24A C40A C36B C35B 175.9(7) . . . . ?
C30B N22A C37B N23A 179.5(6) . . . . ?
C30B N22A C37B C33B 0.4(10) . . . . ?
C36B N23A C37B N22A -178.0(7) . . . . ?
C36B N23A C37B C33B 1.1(10) . . . . ?
C34B C33B C37B N22A 178.2(7) . . . . ?
C32B C33B C37B N22A 1.1(11) . . . . ?
C34B C33B C37B N23A -0.8(11) . . . . ?
C32B C33B C37B N23A -177.9(7) . . . . ?
C45B N25A C38B N24A 180.0(6) . . . . ?
C45B N25A C38B C39B 2.8(12) . . . . ?
C40A N24A C38B N25A -173.4(8) . . . . ?
C40A N24A C38B C39B 4.0(13) . . . . ?
N25A C38B C39B C40B -1.8(13) . . . . ?
N24A C38B C39B C40B -178.8(7) . . . . ?
C38B C39B C40B C41B 1.3(12) . . . . ?
C39B C40B C41B C45B -2.1(13) . . . . ?
C39B C40B C41B C42B 177.9(8) . . . . ?
C40B C41B C42B C43B -178.0(9) . . . . ?
C45B C41B C42B C43B 1.9(12) . . . . ?
C40B C41B C42B O1_7 -0.4(12) . . . . ?
C45B C41B C42B O1_7 179.5(7) . . . . ?
O1_7 C42B C43B C44B 179.8(9) . . . . ?
C41B C42B C43B C44B -3.1(14) . . . . ?
C45B N26A C44B C43B -3.4(12) . . . . ?
C45B N26A C44B C41A 176.9(7) . . . . ?
C42B C43B C44B N26A 4.0(14) . . . . ?
C42B C43B C44B C41A -176.4(8) . . . . ?
O11A C41A C44B N26A 173.6(7) . . . . ?
N27A C41A C44B N26A -3.4(11) . . . . ?
O11A C41A C44B C43B -6.0(12) . . . . ?
N27A C41A C44B C43B 176.9(8) . . . . ?
C44B N26A C45B N25A 177.8(7) . . . . ?
C44B N26A C45B C41B 2.1(12) . . . . ?
C38B N25A C45B N26A -179.2(7) . . . . ?
C38B N25A C45B C41B -3.3(11) . . . . ?
C40B C41B C45B N26A 178.6(8) . . . . ?
C42B C41B C45B N26A -1.4(12) . . . . ?
C40B C41B C45B N25A 3.0(12) . . . . ?
C42B C41B C45B N25A -177.0(7) . . . . ?
C50B N28A C46B N27A -178.5(8) . . . . ?
C50B N28A C46B C47B -0.2(13) . . . . ?
C41A N27A C46B N28A 167.6(9) . . . . ?
C41A N27A C46B C47B -10.7(16) . . . . ?
N28A C46B C47B C48B 1.8(14) . . . . ?
N27A C46B C47B C48B 179.8(9) . . . . ?
C46B C47B C48B C49B -0.4(15) . . . . ?
C47B C48B C49B C50B -2.3(15) . . . . ?
C46B N28A C50B C49B -2.8(12) . . . . ?
C46B N28A C50B N29A 177.2(7) . . . . ?
C48B C49B C50B N28A 4.1(14) . . . . ?
C48B C49B C50B N29A -175.9(9) . . . . ?
C42A N29A C50B N28A 179.2(8) . . . . ?
C42A N29A C50B C49B -0.9(14) . . . . ?
O1T C1T C2T O2T -175.3(10) . . . . ?
O1T C1T C2T C3T -54.6(15) . . . . ?
O2T C2T C3T O3T 65.6(9) . . . . ?
C1T' C2T C3T O3T -76.7(11) . . . . ?
C1T C2T C3T O3T -47.6(12) . . . . ?
O2T C2T C3T C4T -61.2(11) . . . . ?
C1T' C2T C3T C4T 156.6(9) . . . . ?
C1T C2T C3T C4T -174.3(9) . . . . ?
O3T C3T C4T O4T -57.4(10) . . . . ?
C2T C3T C4T O4T 70.0(10) . . . . ?
C1T' C2T O2T K1A 85.7(12) . . . . ?
C1T C2T O2T K1A 75.3(9) . . . . ?
C3T C2T O2T K1A -49.6(8) . . . . ?
C4T C3T O3T K1A 87.2(7) . . . . ?
C2T C3T O3T K1A -43.6(8) . . . . ?
O5T C5T C6T O6T -59.7(9) . . . . ?
O5T C5T C6T C7T 67.2(11) . . . . ?
O6T C6T C7T O7T 63.8(10) . . . . ?
C5T C6T C7T O7T -62.0(11) . . . . ?
O6T C6T C7T C8T' -73.9(11) . . . . ?
C5T C6T C7T C8T' 160.3(10) . . . . ?
O6T C6T C7T C8T -52.3(12) . . . . ?
C5T C6T C7T C8T -178.1(10) . . . . ?
O7T C7T C8T O8T -179.1(12) . . . . ?
C6T C7T C8T O8T -54.4(17) . . . . ?
C7T C6T O6T K2 -37.7(8) . . . . ?
C5T C6T O6T K2 91.9(7) . . . . ?
C6T C7T O7T K2 -51.5(8) . . . . ?
C8T' C7T O7T K2 82.5(10) . . . . ?
C8T C7T O7T K2 72.5(10) . . . . ?
O2T C2T C1T' O1T' -50.7(19) . . . . ?
C3T C2T C1T' O1T' 85.8(15) . . . . ?
K2 O8T' C8T' C7T 5.4(17) . . . . ?
O7T C7T C8T' O8T' -54.4(18) . . . . ?
C6T C7T C8T' O8T' 82.1(16) . . . . ?
C2X C1X C6X C5X 0.0 . . . . ?
CL1X C1X C6X C5X -177.1(6) . . . . ?
C1X C6X C5X C4X 0.0 . . . . ?
C6X C5X C4X C3X 0.0 . . . . ?
C5X C4X C3X C2X 0.0 . . . . ?
C4X C3X C2X C1X 0.0 . . . . ?
C6X C1X C2X C3X 0.0 . . . . ?
CL1X C1X C2X C3X 177.1(6) . . . . ?
C7A C6A O1_1 C1_1 5.2(10) . . . . ?
C5A C6A O1_1 C1_1 -175.8(6) . . . . ?
C6A O1_1 C1_1 C2_1 174.2(6) . . . . ?
O1_1 C1_1 C2_1 C3_1 170.4(6) . . . . ?
O1_1 C1_1 C2_1 C4_1 -68.3(8) . . . . ?
C17A C16A O1_2 C1_2 8.0(13) . . . . ?
C15A C16A O1_2 C1_2 -171.9(8) . . . . ?
C16A O1_2 C1_2 C2_2 163.0(8) . . . . ?
O1_2 C1_2 C2_2 C3_2 65.9(11) . . . . ?
O1_2 C1_2 C2_2 C4_2 -175.5(10) . . . . ?
C27A C26A O1_3 C1_3 7.6(14) . . . . ?
C25A C26A O1_3 C1_3 -174.6(9) . . . . ?
C26A O1_3 C1_3 C2_3 177.9(8) . . . . ?
O1_3 C1_3 C2_3 C3_3 73.3(18) . . . . ?
O1_3 C1_3 C2_3 C4_3 -57.4(13) . . . . ?
C2B C3B O1_4 C1_4 3.0(12) . . . . ?
C4B C3B O1_4 C1_4 -175.8(8) . . . . ?
C3B O1_4 C1_4 C2_4 177.4(8) . . . . ?
O1_4 C1_4 C2_4 C4_4 -178.3(9) . . . . ?
O1_4 C1_4 C2_4 C3_4 -56.7(12) . . . . ?
C12B C11B O1_5 C1_5 -171.5(10) . . . . ?
C10B C11B O1_5 C1_5 7.7(15) . . . . ?
C11B O1_5 C1_5 C2_5 172.8(11) . . . . ?
O1_5 C1_5 C2_5 C3_5 -175.1(15) . . . . ?
O1_5 C1_5 C2_5 C4_5 -76.2(19) . . . . ?
C35B C34B O1_6 C1_6 -2.4(10) . . . . ?
C33B C34B O1_6 C1_6 176.2(7) . . . . ?
C34B O1_6 C1_6 C2_6 -175.7(6) . . . . ?
O1_6 C1_6 C2_6 C4_6 -168.8(7) . . . . ?
O1_6 C1_6 C2_6 C3_6 66.4(9) . . . . ?
C43B C42B O1_7 C1_7 11.2(15) . . . . ?
C41B C42B O1_7 C1_7 -166.2(8) . . . . ?
C42B O1_7 C1_7 C2_7 107.4(11) . . . . ?
O1_7 C1_7 C2_7 C3_7 44.9(17) . . . . ?
O1_7 C1_7 C2_7 C4_7 172.7(11) . . . . ?
C44A C45A O1_8 C1_8 4.1(13) . . . . ?
C46A C45A O1_8 C1_8 -177.9(7) . . . . ?
C45A O1_8 C1_8 C2_8 171.6(7) . . . . ?
O1_8 C1_8 C2_8 C4_8 57.3(11) . . . . ?
O1_8 C1_8 C2_8 C3_8 179.9(8) . . . . ?
C54A C55A O1_9 C1_9 13.8(10) . . . . ?
C56A C55A O1_9 C1_9 -165.5(6) . . . . ?
C55A O1_9 C1_9 C2_9 174.0(6) . . . . ?
O1_9 C1_9 C2_9 C4_9 -62.3(8) . . . . ?
O1_9 C1_9 C2_9 C3_9 174.9(6) . . . . ?
C64A C65A O1_10 C1_10 2.3(13) . . . . ?
C66A C65A O1_10 C1_10 -179.6(8) . . . . ?
C65A O1_10 C1_10 C2_10 178.4(7) . . . . ?
O1_10 C1_10 C2_10 C4_10 -62.5(12) . . . . ?
O1_10 C1_10 C2_10 C3_10 -178.8(8) . . . . ?
C7C C6C O1_11 C1_11 0.3(11) . . . . ?
C5C C6C O1_11 C1_11 179.7(7) . . . . ?
C6C O1_11 C1_11 C2_11 179.9(7) . . . . ?
O1_11 C1_11 C2_11 C4_11 60.7(12) . . . . ?
O1_11 C1_11 C2_11 C3_11 -179.1(7) . . . . ?
C17C C16C O1_12 C1_12 15.9(10) . . . . ?
C15C C16C O1_12 C1_12 -164.6(6) . . . . ?
C16C O1_12 C1_12 C2_12 173.9(5) . . . . ?
O1_12 C1_12 C2_12 C4_12 175.8(6) . . . . ?
O1_12 C1_12 C2_12 C3_12 -61.9(7) . . . . ?
C27C C26C O1_13 C1_13 3.6(13) . . . . ?
C25C C26C O1_13 C1_13 -174.4(7) . . . . ?
C26C O1_13 C1_13 C2_13 -176.0(8) . . . . ?
O1_13 C1_13 C2_13 C3_13 -56.5(13) . . . . ?
O1_13 C1_13 C2_13 C4_13 -177.5(11) . . . . ?
C2D C3D O1_14 C1_14 10.9(12) . . . . ?
C4D C3D O1_14 C1_14 -169.9(7) . . . . ?
C3D O1_14 C1_14 C2_14 163.7(7) . . . . ?
O1_14 C1_14 C2_14 C3_14 56.9(10) . . . . ?
O1_14 C1_14 C2_14 C4_14 -65.5(10) . . . . ?
C10D C11D O1_15 C1_15 -5.0(11) . . . . ?
C12D C11D O1_15 C1_15 178.7(7) . . . . ?
C11D O1_15 C1_15 C2_15 -172.2(6) . . . . ?
O1_15 C1_15 C2_15 C3_15 66.6(10) . . . . ?
O1_15 C1_15 C2_15 C4_15 -168.1(7) . . . . ?
C36D C35D O1_16 C1_16 -2.7(14) . . . . ?
C34D C35D O1_16 C1_16 173.7(9) . . . . ?
C35D O1_16 C1_16 C2_16 -170.4(8) . . . . ?
O1_16 C1_16 C2_16 C3_16 -62.3(12) . . . . ?
O1_16 C1_16 C2_16 C4_16 175.0(9) . . . . ?
C42D C43D O1_17 C1_17 -170.6(7) . . . . ?
C44D C43D O1_17 C1_17 6.7(11) . . . . ?
C43D O1_17 C1_17 C2_17 175.9(6) . . . . ?
O1_17 C1_17 C2_17 C4_17 174.6(7) . . . . ?
O1_17 C1_17 C2_17 C3_17 -61.3(9) . . . . ?
C44C C45C O1_18 C1_18 -1.0(14) . . . . ?
C46C C45C O1_18 C1_18 178.2(9) . . . . ?
C45C O1_18 C1_18 C2_18 170.4(9) . . . . ?
O1_18 C1_18 C2_18 C4_18 -59.1(15) . . . . ?
O1_18 C1_18 C2_18 C3_18 54.7(16) . . . . ?
C54C C55C O1_19 C1_19 10.2(14) . . . . ?
C56C C55C O1_19 C1_19 -167.2(9) . . . . ?
C55C O1_19 C1_19 C2_19 -179.9(10) . . . . ?
O1_19 C1_19 C2_19 C3_19 -59.4(17) . . . . ?
O1_19 C1_19 C2_19 C4_19 -179.5(12) . . . . ?
C64C C65C O1_20 C1_20 4.7(11) . . . . ?
C66C C65C O1_20 C1_20 -175.2(6) . . . . ?
C65C O1_20 C1_20 C2_20 176.8(6) . . . . ?
O1_20 C1_20 C2_20 C3_20 168.8(7) . . . . ?
O1_20 C1_20 C2_20 C4_20 -67.3(9) . . . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.116



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
