####################################################################### 
# 
# 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_20_sq
_audit_block_doi                 10.5517/ccdc.csd.cc25rh4l
_database_code_depnum_ccdc_archive 'CCDC 2018569'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.202003559 2020
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C178 H185 N21 O24, 4(C H4 O), 3(o)'
_chemical_formula_sum            'C182 H201 N21 O31'
_chemical_formula_weight         3178.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1889(5)
_cell_length_b                   72.303(3)
_cell_length_c                   29.7568(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.933(3)
_cell_angle_gamma                90
_cell_volume                     35894(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46562
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      65.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             13504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  1.000
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Microfocus rotating Cu anode Rigaku FRX 3kW'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            205725
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -79
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         57.900
_diffrn_reflns_theta_full        57.900
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             49779
_reflns_number_gt                35326
_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        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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         49779
_refine_ls_number_parameters     3243
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.2588
_refine_ls_R_factor_gt           0.2349
_refine_ls_wR_factor_ref         0.6093
_refine_ls_wR_factor_gt          0.5876
_refine_ls_goodness_of_fit_ref   2.561
_refine_ls_restrained_S_all      2.559
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003

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
C1D C -0.7724(6) 0.0958(2) -0.1624(4) 0.104(3) Uani 1 1 d . . . . .
C2D C -0.7679(5) 0.1116(2) -0.1372(4) 0.109(3) Uani 1 1 d . . . . .
H2D H -0.784139 0.123137 -0.151837 0.131 Uiso 1 1 calc R U . . .
C3D C -0.7399(7) 0.1106(2) -0.0906(5) 0.123(4) Uani 1 1 d . . . . .
H3D H -0.732609 0.121609 -0.072845 0.148 Uiso 1 1 calc R U . . .
C4D C -0.7223(6) 0.0943(2) -0.0692(4) 0.113(4) Uani 1 1 d . . . . .
H4D H -0.705441 0.094038 -0.036326 0.136 Uiso 1 1 calc R U . . .
C5D C -0.7279(7) 0.0775(2) -0.0940(4) 0.109(3) Uani 1 1 d . . . . .
C6D C -0.7094(8) 0.0604(3) -0.0743(5) 0.137(5) Uani 1 1 d . . . . .
C7D C -0.7118(9) 0.0440(3) -0.1010(6) 0.138(5) Uani 1 1 d . . . . .
H7D H -0.700197 0.031984 -0.088002 0.165 Uiso 1 1 calc R U . . .
C8D C -0.7324(8) 0.0473(2) -0.1471(6) 0.124(4) Uani 1 1 d . . . . .
C9D C -0.7509(5) 0.07832(19) -0.1435(4) 0.099(3) Uani 1 1 d . . . . .
C10D C -0.7380(5) 0.02234(15) -0.2575(3) 0.179(8) Uani 1 1 d G U . . .
C11D C -0.7490(6) 0.00330(15) -0.2572(5) 0.209(10) Uani 1 1 d G U . . .
H11D H -0.749711 -0.002880 -0.229165 0.251 Uiso 1 1 calc R U . . .
C12D C -0.7591(7) -0.00671(13) -0.2981(5) 0.29(2) Uani 1 1 d G U . . .
H12D H -0.766635 -0.019724 -0.297993 0.351 Uiso 1 1 calc R U . . .
C13D C -0.7581(6) 0.00233(15) -0.3392(5) 0.250(16) Uani 1 1 d G U . . .
H13D H -0.764980 -0.004512 -0.367166 0.301 Uiso 1 1 calc R U . . .
C14D C -0.7471(4) 0.02137(15) -0.3394(3) 0.229(13) Uani 1 1 d G U . . .
C18D C -0.7370(3) 0.03137(13) -0.2985(3) 0.158(7) Uani 1 1 d G U . . .
N3D N -0.7260(4) 0.05042(13) -0.2987(3) 0.144(5) Uani 1 1 d G U . . .
C17D C -0.7250(4) 0.05945(15) -0.3398(3) 0.170(7) Uani 1 1 d G U . . .
C16D C -0.7351(5) 0.04945(19) -0.3807(3) 0.193(9) Uani 1 1 d G U . . .
H16D H -0.734380 0.055623 -0.408804 0.231 Uiso 1 1 calc R U . . .
C15D C -0.7461(5) 0.03041(18) -0.3805(3) 0.265(16) Uani 1 1 d DG U . . .
C19D C -0.6525(5) 0.1029(3) -0.2783(4) 0.124(5) Uani 1 1 d . . . . .
C20D C -0.6635(7) 0.1198(3) -0.3018(5) 0.149(6) Uani 1 1 d . . . . .
H20D H -0.686724 0.119872 -0.334145 0.179 Uiso 1 1 calc R U . . .
C21D C -0.6422(11) 0.1359(3) -0.2800(6) 0.158(7) Uani 1 1 d . . . . .
H21D H -0.648441 0.146765 -0.298472 0.190 Uiso 1 1 calc R U . . .
C22D C -0.6135(9) 0.1379(2) -0.2353(6) 0.149(5) Uani 1 1 d . . . . .
H22D H -0.602609 0.149952 -0.222553 0.179 Uiso 1 1 calc R U . . .
C23D C -0.5983(8) 0.1220(2) -0.2054(4) 0.123(4) Uani 1 1 d . . . . .
C24D C -0.5665(6) 0.12234(18) -0.1582(4) 0.104(3) Uani 1 1 d . . . . .
C25D C -0.5530(5) 0.1055(2) -0.1342(4) 0.115(4) Uani 1 1 d . . . . .
H25D H -0.533477 0.105300 -0.101512 0.138 Uiso 1 1 calc R U . . .
C26D C -0.5688(6) 0.08926(18) -0.1593(4) 0.098(3) Uani 1 1 d . . . . .
C27D C -0.6144(7) 0.1045(2) -0.2278(4) 0.116(4) Uani 1 1 d . . . . .
C28D C -0.5318(4) 0.03790(10) -0.1556(2) 0.113(4) Uani 1 1 d G . . . .
C29D C -0.5294(5) 0.02929(14) -0.11347(18) 0.135(4) Uani 1 1 d G . . . .
H29D H -0.527786 0.036519 -0.086606 0.162 Uiso 1 1 calc R U . . .
C30D C -0.5293(5) 0.01010(14) -0.1107(2) 0.166(7) Uani 1 1 d G . . . .
H30D H -0.527622 0.004212 -0.081924 0.199 Uiso 1 1 calc R U . . .
C31D C -0.5316(5) -0.00049(10) -0.1500(3) 0.137(4) Uani 1 1 d G . . . .
H31D H -0.531572 -0.013602 -0.148088 0.164 Uiso 1 1 calc R U . . .
C32D C -0.5341(3) 0.00812(8) -0.1921(2) 0.127(4) Uani 1 1 d G . . . .
C36D C -0.5342(2) 0.02731(8) -0.19485(17) 0.108(3) Uani 1 1 d G . . . .
N5D N -0.5366(3) 0.03592(8) -0.23694(19) 0.101(2) Uani 1 1 d G . . . .
C35D C -0.5390(4) 0.02534(11) -0.27624(17) 0.107(3) Uani 1 1 d G . . . .
C34D C -0.5389(4) 0.00615(11) -0.2735(2) 0.115(3) Uani 1 1 d G . . . .
H34D H -0.540475 -0.001082 -0.300323 0.137 Uiso 1 1 calc R U . . .
C33D C -0.5364(5) -0.00246(8) -0.2314(3) 0.142(5) Uani 1 1 d G . . . .
C37D C -0.1537(5) 0.07435(17) -0.1442(3) 0.096(3) Uani 1 1 d . . . . .
C38D C -0.1397(5) 0.08341(18) -0.1011(3) 0.098(3) Uani 1 1 d . . . . .
H38D H -0.149889 0.096278 -0.099557 0.118 Uiso 1 1 calc R U . . .
C39D C -0.1111(8) 0.0734(3) -0.0613(4) 0.124(4) Uani 1 1 d . . . . .
H39D H -0.097895 0.079898 -0.032671 0.149 Uiso 1 1 calc R U . . .
C40D C -0.1005(7) 0.0544(3) -0.0608(4) 0.128(5) Uani 1 1 d . . . . .
H40D H -0.084917 0.047659 -0.032615 0.154 Uiso 1 1 calc R U . . .
C41D C -0.1143(7) 0.0454(2) -0.1049(6) 0.135(5) Uani 1 1 d . . . . .
C42D C -0.1079(7) 0.0265(3) -0.1084(5) 0.141(6) Uani 1 1 d . . . . .
C43D C -0.1166(6) 0.0189(2) -0.1469(7) 0.141(5) Uani 1 1 d . . . . .
H43D H -0.110297 0.005875 -0.148404 0.169 Uiso 1 1 calc R U . . .
C44D C -0.1366(7) 0.0298(2) -0.1905(5) 0.118(4) Uani 1 1 d . . . . .
C45D C -0.1404(5) 0.05531(17) -0.1460(3) 0.094(3) Uani 1 1 d . . . . .
C55D C -0.0088(5) 0.10273(19) -0.2112(3) 0.092(3) Uani 1 1 d . . . . .
C56D C -0.0127(5) 0.12164(19) -0.2059(3) 0.095(3) Uani 1 1 d . . . . .
H56D H -0.031293 0.129217 -0.232422 0.114 Uiso 1 1 calc R U . . .
C57D C 0.0099(7) 0.12970(18) -0.1627(4) 0.109(3) Uani 1 1 d . . . . .
H57D H 0.007528 0.142736 -0.159182 0.131 Uiso 1 1 calc R U . . .
C58D C 0.0361(5) 0.11840(19) -0.1246(4) 0.105(3) Uani 1 1 d . . . . .
H58D H 0.051580 0.123958 -0.094874 0.125 Uiso 1 1 calc R U . . .
C59D C 0.0409(5) 0.09968(17) -0.1277(3) 0.089(3) Uani 1 1 d . . . . .
C60D C 0.0696(5) 0.08727(18) -0.0909(3) 0.091(3) Uani 1 1 d . . . . .
C61D C 0.0772(5) 0.06903(18) -0.0976(3) 0.096(3) Uani 1 1 d . . . . .
H61D H 0.093755 0.060889 -0.072015 0.115 Uiso 1 1 calc R U . . .
C62D C 0.0598(5) 0.06221(18) -0.1437(3) 0.098(3) Uani 1 1 d . . . . .
C63D C 0.0225(5) 0.09134(19) -0.1720(4) 0.098(3) Uani 1 1 d . . . . .
C64D C 0.0625(4) 0.02170(15) -0.2192(2) 0.148(6) Uani 1 1 d G . . . .
C65D C 0.0582(5) 0.00477(17) -0.1977(3) 0.162(6) Uani 1 1 d G . . . .
H65D H 0.061494 0.004290 -0.165435 0.195 Uiso 1 1 calc R U . . .
C66D C 0.0492(5) -0.01144(15) -0.2236(4) 0.196(9) Uani 1 1 d G . . . .
H66D H 0.046268 -0.023008 -0.208922 0.235 Uiso 1 1 calc R U . . .
C67D C 0.0444(5) -0.01073(13) -0.2708(4) 0.194(11) Uani 1 1 d G . . . .
H67D H 0.038256 -0.021816 -0.288492 0.232 Uiso 1 1 calc R U . . .
C68D C 0.0487(4) 0.00619(14) -0.2923(3) 0.245(16) Uani 1 1 d G . . . .
C72D C 0.0578(3) 0.02241(13) -0.2664(2) 0.139(5) Uani 1 1 d G . . . .
N9D N 0.0621(4) 0.03933(13) -0.2879(3) 0.149(5) Uani 1 1 d G . . . .
C71D C 0.0573(4) 0.04004(16) -0.3351(3) 0.160(7) Uani 1 1 d G . . . .
C70D C 0.0483(5) 0.02382(18) -0.3610(3) 0.208(12) Uani 1 1 d G . . . .
H70D H 0.044998 0.024306 -0.393274 0.249 Uiso 1 1 calc R U . . .
C69D C 0.0440(5) 0.00690(16) -0.3395(3) 0.184(9) Uani 1 1 d G . . . .
C73D C 0.0654(8) 0.0591(4) -0.3564(8) 0.185(9) Uani 1 1 d . . . . .
C74D C 0.0918(7) 0.0890(3) -0.3451(5) 0.181(9) Uani 1 1 d . . . . .
H74D H 0.104073 0.098451 -0.320942 0.272 Uiso 1 1 calc R U . . .
H74E H 0.136061 0.088105 -0.360524 0.272 Uiso 1 1 calc R U . . .
H74F H 0.042390 0.092260 -0.367863 0.272 Uiso 1 1 calc R U . . .
N1D N -0.8039(6) 0.09841(19) -0.2140(3) 0.106(3) Uani 1 1 d . . . . .
N2D N -0.7514(5) 0.06328(18) -0.1695(3) 0.105(3) Uani 1 1 d . . . . .
N4D N -0.5982(4) 0.08823(16) -0.2040(3) 0.105(3) Uani 1 1 d . . . . .
N6D N -0.1477(5) 0.04752(15) -0.1871(3) 0.105(2) Uani 1 1 d . . . . .
N7D N -0.1094(3) 0.06657(11) -0.30850(16) 0.123(4) Uani 1 1 d G . . . .
C53D C -0.1034(3) 0.08361(11) -0.3291(2) 0.122(4) Uani 1 1 d G . . . .
C52D C -0.1195(4) 0.08504(12) -0.3770(2) 0.155(6) Uani 1 1 d G . . . .
H52D H -0.115440 0.096687 -0.391036 0.186 Uiso 1 1 calc R U . . .
C51D C -0.1417(5) 0.06944(13) -0.40438(17) 0.195(10) Uani 1 1 d DG . . . .
C50D C -0.1477(3) 0.05241(12) -0.38383(16) 0.168(8) Uani 1 1 d G . . . .
C54D C -0.1315(3) 0.05097(11) -0.33589(17) 0.145(6) Uani 1 1 d G . . . .
C46D C -0.1375(4) 0.03394(11) -0.3153(2) 0.137(5) Uani 1 1 d G . . . .
C47D C -0.1597(5) 0.01834(11) -0.3427(3) 0.162(7) Uani 1 1 d G . . . .
H47D H -0.163769 0.006694 -0.328682 0.195 Uiso 1 1 calc R U . . .
C48D C -0.1758(5) 0.01977(13) -0.3907(3) 0.250(16) Uani 1 1 d G . . . .
H48D H -0.190921 0.009107 -0.409385 0.300 Uiso 1 1 calc R U . . .
C49D C -0.1698(5) 0.03681(14) -0.4112(2) 0.181(9) Uani 1 1 d G . . . .
H49D H -0.180821 0.037785 -0.443983 0.217 Uiso 1 1 calc R U . . .
N8D N 0.0276(4) 0.07283(15) -0.1804(3) 0.095(2) Uani 1 1 d . . . . .
O1D O -0.8377(7) 0.08594(16) -0.2349(3) 0.152(4) Uani 1 1 d . . . . .
O2D O -0.7960(6) 0.11287(16) -0.2312(3) 0.144(3) Uani 1 1 d . . . . .
O3D O 0.0818(5) 0.07193(19) -0.3252(3) 0.143(3) Uani 1 1 d . . . . .
O4D O 0.0548(7) 0.0597(2) -0.3975(4) 0.214(7) Uani 1 1 d . . . . .
C1E C -0.5305(6) 0.06620(17) -0.3515(3) 0.099(3) Uani 1 1 d . . . . .
C2E C -0.5558(6) 0.06274(17) -0.3974(3) 0.103(3) Uani 1 1 d . . . . .
H2E H -0.572396 0.050579 -0.407464 0.123 Uiso 1 1 calc R U . . .
C3E C -0.5579(6) 0.07622(19) -0.4295(4) 0.114(4) Uani 1 1 d . . . . .
H3E H -0.571996 0.073013 -0.461445 0.136 Uiso 1 1 calc R U . . .
C4E C -0.5408(5) 0.09382(19) -0.4176(3) 0.099(3) Uani 1 1 d . . . . .
H4E H -0.548895 0.103134 -0.440809 0.119 Uiso 1 1 calc R U . . .
C5E C -0.5092(6) 0.09887(17) -0.3684(3) 0.097(3) Uani 1 1 d . . . . .
C6E C -0.4845(6) 0.11620(16) -0.3538(3) 0.098(3) Uani 1 1 d . . . . .
C7E C -0.4562(4) 0.11899(16) -0.3070(3) 0.091(3) Uani 1 1 d . . . . .
H7E H -0.441839 0.131094 -0.295599 0.109 Uiso 1 1 calc R U . . .
C8E C -0.4484(4) 0.10419(16) -0.2763(3) 0.084(3) Uani 1 1 d . . . . .
C9E C -0.5028(5) 0.08445(16) -0.3349(3) 0.099(3) Uani 1 1 d . . . . .
C10E C -0.4162(6) 0.10811(15) -0.2267(3) 0.092(3) Uani 1 1 d . . . . .
H10E H -0.410160 0.120629 -0.216771 0.110 Uiso 1 1 calc R U . . .
C11E C -0.3949(5) 0.09459(14) -0.1947(3) 0.093(3) Uani 1 1 d . . . . .
H11E H -0.400981 0.082062 -0.204526 0.111 Uiso 1 1 calc R U . . .
C12E C -0.3622(5) 0.09860(16) -0.1446(3) 0.090(3) Uani 1 1 d . . . . .
C13E C -0.3544(5) 0.11576(17) -0.1270(3) 0.093(3) Uani 1 1 d . . . . .
H13E H -0.367204 0.126066 -0.147280 0.112 Uiso 1 1 calc R U . . .
C14E C -0.3275(6) 0.11877(17) -0.0790(3) 0.103(3) Uani 1 1 d . . . . .
H14E H -0.325810 0.130974 -0.066965 0.123 Uiso 1 1 calc R U . . .
C15E C -0.3039(6) 0.10425(18) -0.0497(3) 0.101(3) Uani 1 1 d . . . . .
H15E H -0.280213 0.106633 -0.017998 0.121 Uiso 1 1 calc R U . . .
C16E C -0.3131(6) 0.0869(2) -0.0643(3) 0.105(3) Uani 1 1 d . . . . .
C17E C -0.2889(7) 0.0706(2) -0.0375(3) 0.116(4) Uani 1 1 d . . . . .
C18E C -0.2979(7) 0.0537(2) -0.0552(4) 0.113(3) Uani 1 1 d . . . . .
H18E H -0.287969 0.043158 -0.035713 0.135 Uiso 1 1 calc R U . . .
C19E C -0.3224(6) 0.05186(18) -0.1034(4) 0.106(3) Uani 1 1 d . . . . .
C20E C -0.3422(5) 0.08271(16) -0.1144(3) 0.091(3) Uani 1 1 d . . . . .
C21E C -0.3215(7) 0.03327(17) -0.1237(4) 0.107(3) Uani 1 1 d . . . . .
H21E H -0.313971 0.023041 -0.103040 0.128 Uiso 1 1 calc R U . . .
C22E C -0.3304(6) 0.02961(17) -0.1688(3) 0.101(3) Uani 1 1 d . . . . .
H22E H -0.335991 0.039726 -0.189671 0.121 Uiso 1 1 calc R U . . .
C23E C -0.3320(7) 0.01054(17) -0.1880(4) 0.107(3) Uani 1 1 d . . . . .
C24E C -0.3217(9) -0.0045(2) -0.1607(4) 0.133(4) Uani 1 1 d . . . . .
H24E H -0.310705 -0.003045 -0.128035 0.160 Uiso 1 1 calc R U . . .
C25E C -0.3271(10) -0.0230(2) -0.1806(6) 0.145(5) Uani 1 1 d . . . . .
H25E H -0.330344 -0.033483 -0.161915 0.175 Uiso 1 1 calc R U . . .
C26E C -0.3275(12) -0.0251(2) -0.2242(6) 0.161(6) Uani 1 1 d . . . . .
H26E H -0.322265 -0.037114 -0.236139 0.193 Uiso 1 1 calc R U . . .
C27E C -0.3361(8) -0.0091(2) -0.2546(5) 0.124(4) Uani 1 1 d . . . . .
C28E C -0.3439(7) -0.0107(2) -0.3034(5) 0.126(4) Uani 1 1 d . . . . .
C29E C -0.3493(9) 0.0042(2) -0.3288(4) 0.123(4) Uani 1 1 d . . . . .
H29E H -0.361106 0.003140 -0.361613 0.148 Uiso 1 1 calc R U . . .
C30E C -0.3372(6) 0.02215(16) -0.3073(3) 0.100(3) Uani 1 1 d . . . . .
C31E C -0.3326(6) 0.00866(17) -0.2358(4) 0.099(3) Uani 1 1 d . . . . .
C32E C -0.3398(6) 0.03846(17) -0.3363(4) 0.101(3) Uani 1 1 d . . . . .
H32E H -0.352203 0.036922 -0.368958 0.121 Uiso 1 1 calc R U . . .
C33E C -0.3254(5) 0.05577(16) -0.3186(3) 0.090(3) Uani 1 1 d . . . . .
H33E H -0.316751 0.057019 -0.286021 0.107 Uiso 1 1 calc R U . . .
C34E C -0.3219(6) 0.07236(15) -0.3445(3) 0.091(3) Uani 1 1 d . . . . .
C35E C -0.3444(6) 0.07353(18) -0.3919(3) 0.105(3) Uani 1 1 d . . . . .
H35E H -0.363027 0.062604 -0.408874 0.126 Uiso 1 1 calc R U . . .
C36E C -0.3416(6) 0.08948(19) -0.4163(4) 0.105(3) Uani 1 1 d . . . . .
H36E H -0.358218 0.089377 -0.449188 0.126 Uiso 1 1 calc R U . . .
C37E C -0.3150(7) 0.10551(18) -0.3936(3) 0.103(3) Uani 1 1 d . . . . .
H37E H -0.315299 0.116667 -0.410492 0.123 Uiso 1 1 calc R U . . .
C38E C -0.2863(6) 0.10551(16) -0.3435(3) 0.091(3) Uani 1 1 d . . . . .
C39E C -0.2558(6) 0.12052(19) -0.3190(4) 0.109(3) Uani 1 1 d . . . . .
C40E C -0.2329(6) 0.12037(16) -0.2697(4) 0.103(3) Uani 1 1 d . . . . .
H40E H -0.218995 0.131271 -0.251776 0.124 Uiso 1 1 calc R U . . .
C41E C -0.2327(5) 0.10345(19) -0.2507(3) 0.098(3) Uani 1 1 d . . . . .
C42E C -0.2884(5) 0.08927(15) -0.3199(3) 0.085(2) Uani 1 1 d . . . . .
N1E N -0.4733(5) 0.08711(13) -0.2901(2) 0.097(2) Uani 1 1 d . . . . .
N2E N -0.3450(4) 0.06557(13) -0.1333(2) 0.089(2) Uani 1 1 d . . . . .
N3E N -0.3349(4) 0.02367(14) -0.2625(3) 0.100(2) Uani 1 1 d . . . . .
N4E N -0.2608(4) 0.08743(11) -0.2717(2) 0.0827(19) Uani 1 1 d . . . . .
C1F C -0.7360(9) 0.0307(3) -0.1769(10) 0.169(7) Uani 1 1 d . . . . .
C2F C -0.7082(8) 0.0798(3) -0.3376(6) 0.157(6) Uani 1 1 d . . . . .
C3F C -0.5453(6) 0.07124(19) -0.1338(4) 0.107(3) Uani 1 1 d . . . . .
C4F C -0.5371(6) 0.0357(2) -0.3188(4) 0.106(3) Uani 1 1 d . . . . .
C5F C -0.1990(5) 0.10093(19) -0.1982(4) 0.097(3) Uani 1 1 d . . . . .
C6F C -0.1370(8) 0.0217(3) -0.2388(7) 0.153(6) Uani 1 1 d . . . . .
C7F C -0.0689(6) 0.0995(3) -0.2969(4) 0.122(5) Uani 1 1 d . . . . .
C8F C 0.0705(6) 0.0426(2) -0.1528(5) 0.114(4) Uani 1 1 d . . . . .
N1F N -0.7389(6) 0.0362(2) -0.2243(6) 0.157(5) Uani 1 1 d . . . . .
H1F H -0.741073 0.047991 -0.232078 0.188 Uiso 1 1 calc R U . . .
N2F N -0.6737(7) 0.0853(2) -0.2925(4) 0.146(4) Uani 1 1 d . . . . .
H2F H -0.664771 0.076608 -0.271070 0.175 Uiso 1 1 calc R U . . .
N3F N -0.5424(5) 0.05763(15) -0.1646(3) 0.107(3) Uani 1 1 d . . . . .
H3F H -0.547633 0.061120 -0.193467 0.128 Uiso 1 1 calc R U . . .
N4F N -0.5230(4) 0.05361(14) -0.3150(3) 0.091(2) Uani 1 1 d . . . . .
H4F H -0.507381 0.058095 -0.286767 0.109 Uiso 1 1 calc R U . . .
N5F N -0.1829(4) 0.08288(14) -0.1870(2) 0.090(2) Uani 1 1 d . . . . .
H5F H -0.192588 0.075278 -0.210804 0.108 Uiso 1 1 calc R U . . .
N6F N -0.1340(5) 0.0355(2) -0.2690(4) 0.120(3) Uani 1 1 d . . . . .
H6F H -0.129360 0.046781 -0.257549 0.144 Uiso 1 1 calc R U . . .
N7F N -0.0371(4) 0.09266(15) -0.2526(3) 0.109(3) Uani 1 1 d . . . . .
H7F H -0.034146 0.080543 -0.250085 0.131 Uiso 1 1 calc R U . . .
N8F N 0.0644(5) 0.03765(17) -0.1968(4) 0.125(3) Uani 1 1 d . . . . .
H8F H 0.060785 0.047245 -0.215357 0.151 Uiso 1 1 calc R U . . .
O1F O -0.7306(8) 0.0147(2) -0.1646(7) 0.205(7) Uani 1 1 d . . . . .
O2F O -0.7214(6) 0.0907(2) -0.3715(3) 0.201(6) Uani 1 1 d . . . . .
O3F O -0.5342(4) 0.06934(12) -0.0925(3) 0.120(2) Uani 1 1 d . . . . .
O4F O -0.5502(6) 0.02623(12) -0.3552(3) 0.130(3) Uani 1 1 d . . . . .
O5F O -0.1856(4) 0.11393(11) -0.1716(2) 0.106(2) Uani 1 1 d . . . . .
O6F O -0.1426(6) 0.00521(17) -0.2472(5) 0.178(5) Uani 1 1 d . . . . .
O7F O -0.0714(5) 0.11561(16) -0.3089(3) 0.129(3) Uani 1 1 d . . . . .
O8F O 0.0839(5) 0.03059(13) -0.1207(3) 0.127(3) Uani 1 1 d . . . . .
C1A C -0.4308(5) 0.23595(15) 0.1500(3) 0.089(3) Uani 1 1 d . . . . .
C2A C -0.4548(5) 0.24723(16) 0.1116(3) 0.089(3) Uani 1 1 d . . . . .
H2A H -0.477385 0.241866 0.082158 0.107 Uiso 1 1 calc R U . . .
C3A C -0.4464(6) 0.26616(18) 0.1155(4) 0.105(3) Uani 1 1 d . . . . .
H3A H -0.462880 0.273687 0.088735 0.126 Uiso 1 1 calc R U . . .
C4A C -0.4138(5) 0.27441(16) 0.1583(3) 0.099(3) Uani 1 1 d . . . . .
H4A H -0.408469 0.287458 0.161288 0.119 Uiso 1 1 calc R U . . .
C5A C -0.3889(5) 0.26251(18) 0.1975(3) 0.099(3) Uani 1 1 d . . . . .
C6A C -0.3556(5) 0.27091(16) 0.2422(3) 0.093(3) Uani 1 1 d . . . . .
C7A C -0.3329(5) 0.25936(15) 0.2801(3) 0.084(2) Uani 1 1 d . . . . .
H7A H -0.312680 0.264234 0.310261 0.100 Uiso 1 1 calc R U . . .
C8A C -0.3403(5) 0.24097(16) 0.2730(3) 0.084(2) Uani 1 1 d . . . . .
C9A C -0.3951(5) 0.24322(14) 0.1943(3) 0.077(2) Uani 1 1 d . . . . .
C28A C -0.1203(5) 0.23288(14) 0.3023(2) 0.080(2) Uani 1 1 d . . . . .
C29A C -0.1196(5) 0.24899(15) 0.3257(3) 0.085(2) Uani 1 1 d . . . . .
H29A H -0.135710 0.260233 0.309652 0.102 Uiso 1 1 calc R U . . .
C30A C -0.0940(6) 0.24869(17) 0.3754(3) 0.099(3) Uani 1 1 d . . . . .
H30A H -0.092120 0.259927 0.392190 0.118 Uiso 1 1 calc R U . . .
C31A C -0.0726(5) 0.2328(2) 0.3986(3) 0.104(4) Uani 1 1 d . . . . .
H31A H -0.057682 0.233007 0.431506 0.125 Uiso 1 1 calc R U . . .
C32A C -0.0718(5) 0.21588(16) 0.3751(3) 0.085(3) Uani 1 1 d . . . . .
C33A C -0.0512(4) 0.19906(18) 0.3966(2) 0.092(3) Uani 1 1 d . . . . .
C34A C -0.0489(6) 0.18304(17) 0.3708(3) 0.100(3) Uani 1 1 d . . . . .
H34A H -0.033505 0.171408 0.385004 0.120 Uiso 1 1 calc R U . . .
C35A C -0.0709(5) 0.18518(16) 0.3218(3) 0.092(3) Uani 1 1 d . . . . .
C36A C -0.0931(4) 0.21609(15) 0.3253(2) 0.083(3) Uani 1 1 d . . . . .
C37A C 0.2047(4) 0.24086(15) 0.2057(3) 0.082(2) Uani 1 1 d . . . . .
C38A C 0.1938(5) 0.25774(17) 0.1877(4) 0.091(3) Uani 1 1 d . . . . .
H38A H 0.166874 0.259489 0.156195 0.109 Uiso 1 1 calc R U . . .
C39A C 0.2233(6) 0.27330(16) 0.2168(4) 0.096(3) Uani 1 1 d . . . . .
H39A H 0.216307 0.285351 0.203699 0.116 Uiso 1 1 calc R U . . .
C40A C 0.2612(7) 0.27145(17) 0.2626(4) 0.111(3) Uani 1 1 d . . . . .
H40A H 0.278830 0.282079 0.280992 0.133 Uiso 1 1 calc R U . . .
C41A C 0.2741(5) 0.25340(16) 0.2825(3) 0.094(3) Uani 1 1 d . . . . .
C42A C 0.3123(5) 0.24924(17) 0.3294(3) 0.087(3) Uani 1 1 d . . . . .
C43A C 0.3228(5) 0.23218(18) 0.3440(3) 0.089(3) Uani 1 1 d . . . . .
H43A H 0.346071 0.229487 0.375637 0.107 Uiso 1 1 calc R U . . .
C44A C 0.2988(5) 0.21798(15) 0.3117(3) 0.083(3) Uani 1 1 d . . . . .
C45A C 0.2446(5) 0.23799(16) 0.2530(3) 0.085(3) Uani 1 1 d . . . . .
C46A C 0.3232(4) 0.16751(16) 0.2950(3) 0.088(3) Uani 1 1 d . . . . .
C47A C 0.3369(5) 0.15614(18) 0.3336(3) 0.093(3) Uani 1 1 d . . . . .
H47A H 0.340970 0.161431 0.363300 0.111 Uiso 1 1 calc R U . . .
C48A C 0.3447(5) 0.13759(18) 0.3297(4) 0.100(3) Uani 1 1 d . . . . .
H48A H 0.351742 0.130252 0.356855 0.120 Uiso 1 1 calc R U . . .
C49A C 0.3429(5) 0.12883(17) 0.2882(4) 0.102(3) Uani 1 1 d . . . . .
H49A H 0.350325 0.115842 0.286816 0.123 Uiso 1 1 calc R U . . .
C50A C 0.3300(5) 0.13959(17) 0.2491(3) 0.096(3) Uani 1 1 d . . . . .
C51A C 0.3305(5) 0.13200(17) 0.2025(4) 0.103(3) Uani 1 1 d . . . . .
C52A C 0.3187(6) 0.14341(17) 0.1665(3) 0.100(3) Uani 1 1 d . . . . .
H52A H 0.312683 0.138504 0.136255 0.120 Uiso 1 1 calc R U . . .
C53A C 0.3150(5) 0.16233(14) 0.1724(3) 0.087(3) Uani 1 1 d D . . . .
C54A C 0.3219(5) 0.15897(15) 0.2492(3) 0.085(2) Uani 1 1 d . . . . .
C73A C 0.5159(5) 0.1559(2) 0.2197(4) 0.097(3) Uani 1 1 d . . . . .
C74A C 0.5028(6) 0.16216(18) 0.1400(3) 0.111(3) Uani 1 1 d . . . . .
H74A H 0.490893 0.172643 0.118583 0.166 Uiso 1 1 calc R U . . .
H74B H 0.556078 0.157264 0.140317 0.166 Uiso 1 1 calc R U . . .
H74C H 0.462560 0.152461 0.129981 0.166 Uiso 1 1 calc R U . . .
N1A N -0.4467(4) 0.21628(13) 0.1424(2) 0.087(2) Uani 1 1 d . . . . .
N2A N -0.3672(4) 0.23184(11) 0.2320(3) 0.088(2) Uani 1 1 d . . . . .
N3A N -0.2840(3) 0.17859(7) 0.25629(10) 0.091(2) Uani 1 1 d G . . . .
C17A C -0.2790(3) 0.16239(8) 0.23196(12) 0.095(3) Uani 1 1 d G . . . .
C16A C -0.2617(3) 0.14573(7) 0.25553(17) 0.098(3) Uani 1 1 d G . . . .
H16A H -0.258327 0.134657 0.238907 0.118 Uiso 1 1 calc R U . . .
C15A C -0.2493(3) 0.14526(6) 0.30344(17) 0.124(4) Uani 1 1 d G . . . .
C14A C -0.2542(2) 0.16145(6) 0.32777(12) 0.093(3) Uani 1 1 d G . . . .
C18A C -0.27154(18) 0.17812(6) 0.30419(10) 0.090(3) Uani 1 1 d G . . . .
C10A C -0.2765(3) 0.19432(6) 0.32852(14) 0.081(2) Uani 1 1 d G . . . .
C11A C -0.2640(3) 0.19385(8) 0.37642(14) 0.100(3) Uani 1 1 d G . . . .
H11A H -0.267412 0.204916 0.393050 0.121 Uiso 1 1 calc R U . . .
C12A C -0.2467(3) 0.17718(9) 0.40000(10) 0.099(3) Uani 1 1 d G . . . .
H12A H -0.238225 0.176862 0.432738 0.119 Uiso 1 1 calc R U . . .
C13A C -0.2418(3) 0.16099(8) 0.37567(12) 0.093(3) Uani 1 1 d G . . . .
H13A H -0.229936 0.149596 0.391784 0.112 Uiso 1 1 calc R U . . .
N4A N -0.2323(3) 0.21852(7) 0.17274(8) 0.087(2) Uani 1 1 d G . . . .
C26A C -0.2159(3) 0.23737(7) 0.17544(11) 0.085(2) Uani 1 1 d G . . . .
C25A C -0.2298(3) 0.24796(6) 0.13530(14) 0.098(3) Uani 1 1 d G . . . .
H25A H -0.218599 0.260841 0.137146 0.118 Uiso 1 1 calc R U . . .
C24A C -0.2601(3) 0.23970(6) 0.09248(12) 0.104(4) Uani 1 1 d G . . . .
C23A C -0.2765(2) 0.22085(6) 0.08978(8) 0.081(2) Uani 1 1 d G . . . .
C27A C -0.26261(19) 0.21026(6) 0.12991(9) 0.080(2) Uani 1 1 d G . . . .
C19A C -0.2790(3) 0.19142(6) 0.12722(13) 0.086(2) Uani 1 1 d G . . . .
C20A C -0.3093(3) 0.18316(7) 0.08439(15) 0.105(3) Uani 1 1 d G . . . .
H20A H -0.320500 0.170277 0.082549 0.126 Uiso 1 1 calc R U . . .
C21A C -0.3232(3) 0.19375(8) 0.04426(12) 0.110(3) Uani 1 1 d G . . . .
H21A H -0.343874 0.188104 0.014988 0.132 Uiso 1 1 calc R U . . .
C22A C -0.3068(3) 0.21260(8) 0.04695(8) 0.102(3) Uani 1 1 d G . . . .
H22A H -0.316267 0.219833 0.019524 0.123 Uiso 1 1 calc R U . . .
N5A N -0.0931(4) 0.20033(12) 0.2997(2) 0.0794(19) Uani 1 1 d . . . . .
N6A N 0.2596(4) 0.22005(12) 0.2681(2) 0.083(2) Uani 1 1 d . . . . .
N7A N 0.3143(4) 0.16995(11) 0.2128(2) 0.085(2) Uani 1 1 d . . . . .
N8A N 0.3898(2) 0.22293(6) 0.18782(10) 0.085(2) Uani 1 1 d G . . . .
C62A C 0.4141(3) 0.23896(7) 0.21311(10) 0.081(2) Uani 1 1 d G . . . .
C61A C 0.4046(3) 0.25605(6) 0.19108(14) 0.091(3) Uani 1 1 d G . . . .
H61A H 0.421210 0.267001 0.208366 0.109 Uiso 1 1 calc R U . . .
C60A C 0.3707(3) 0.25712(5) 0.14377(14) 0.085(2) Uani 1 1 d G . . . .
C59A C 0.3464(2) 0.24109(6) 0.11849(10) 0.084(2) Uani 1 1 d G . . . .
C63A C 0.35594(18) 0.22400(5) 0.14051(10) 0.075(2) Uani 1 1 d G . . . .
C55A C 0.3316(3) 0.20797(6) 0.11523(14) 0.093(3) Uani 1 1 d G . . . .
C56A C 0.2978(3) 0.20904(7) 0.06792(14) 0.099(3) Uani 1 1 d G . . . .
H56A H 0.281128 0.198084 0.050634 0.119 Uiso 1 1 calc R U . . .
C57A C 0.2882(3) 0.22613(8) 0.04589(10) 0.100(3) Uani 1 1 d G . . . .
H57A H 0.265073 0.226859 0.013555 0.120 Uiso 1 1 calc R U . . .
C58A C 0.3125(3) 0.24216(7) 0.07117(10) 0.092(3) Uani 1 1 d G . . . .
H58A H 0.306020 0.253838 0.056121 0.111 Uiso 1 1 calc R U . . .
N9A N 0.5092(3) 0.18183(7) 0.26922(11) 0.093(2) Uani 1 1 d G . . . .
C71A C 0.5206(3) 0.16287(7) 0.26626(15) 0.093(3) Uani 1 1 d G . . . .
C70A C 0.5408(3) 0.15226(6) 0.30634(19) 0.107(3) Uani 1 1 d G . . . .
H70A H 0.548577 0.139306 0.304316 0.128 Uiso 1 1 calc R U . . .
C69A C 0.5496(3) 0.16060(7) 0.34936(16) 0.109(4) Uani 1 1 d G . . . .
C68A C 0.5382(2) 0.17955(7) 0.35232(11) 0.090(3) Uani 1 1 d G . . . .
C72A C 0.51799(19) 0.19016(6) 0.31225(11) 0.090(3) Uani 1 1 d G . . . .
C64A C 0.5066(3) 0.20911(6) 0.31520(14) 0.089(3) Uani 1 1 d G . . . .
C65A C 0.5154(3) 0.21745(7) 0.35822(17) 0.096(3) Uani 1 1 d G . . . .
H65A H 0.507627 0.230405 0.360242 0.115 Uiso 1 1 calc R U . . .
C66A C 0.5356(3) 0.20684(8) 0.39830(14) 0.107(4) Uani 1 1 d G . . . .
H66A H 0.541669 0.212536 0.427702 0.129 Uiso 1 1 calc R U . . .
C67A C 0.5470(3) 0.18789(8) 0.39534(11) 0.100(3) Uani 1 1 d G . . . .
H67A H 0.560857 0.180631 0.422731 0.120 Uiso 1 1 calc R U . . .
O1A O -0.4354(6) 0.20517(12) 0.1747(3) 0.130(3) Uani 1 1 d . . . . .
O2A O -0.4711(5) 0.21039(12) 0.1028(2) 0.128(3) Uani 1 1 d . . . . .
O3A O 0.5011(3) 0.16839(9) 0.1872(2) 0.0919(17) Uani 1 1 d . . . . .
O4A O 0.5253(5) 0.13959(14) 0.2140(3) 0.125(3) Uani 1 1 d . . . . .
C1B C -0.0873(5) 0.15770(15) 0.2117(3) 0.081(2) Uani 1 1 d . . . . .
C2B C -0.0893(5) 0.13898(17) 0.2167(3) 0.094(3) Uani 1 1 d . . . . .
H2B H -0.081904 0.133935 0.246953 0.112 Uiso 1 1 calc R U . . .
C3B C -0.1016(6) 0.12719(16) 0.1795(4) 0.099(3) Uani 1 1 d . . . . .
H3B H -0.105389 0.114207 0.183514 0.119 Uiso 1 1 calc R U . . .
C4B C -0.1081(5) 0.13449(16) 0.1377(4) 0.097(3) Uani 1 1 d . . . . .
H4B H -0.116453 0.126383 0.111817 0.117 Uiso 1 1 calc R U . . .
C5B C -0.1033(5) 0.15332(15) 0.1299(3) 0.087(2) Uani 1 1 d . . . . .
C6B C -0.1068(5) 0.16197(16) 0.0863(3) 0.089(3) Uani 1 1 d . . . . .
C7B C -0.0955(5) 0.18038(15) 0.0821(3) 0.087(3) Uani 1 1 d . . . . .
H7B H -0.096383 0.185915 0.053044 0.104 Uiso 1 1 calc R U . . .
C8B C -0.0825(4) 0.19092(12) 0.1233(2) 0.072(2) Uani 1 1 d . . . . .
C9B C -0.0886(4) 0.16521(13) 0.1678(3) 0.072(2) Uani 1 1 d . . . . .
C10B C -0.0674(5) 0.21114(14) 0.1201(2) 0.081(2) Uani 1 1 d . . . . .
H10B H -0.076935 0.216367 0.090029 0.098 Uiso 1 1 calc R U . . .
C11B C -0.0418(4) 0.22250(14) 0.1559(3) 0.079(2) Uani 1 1 d . . . . .
H11B H -0.031942 0.217247 0.185999 0.094 Uiso 1 1 calc R U . . .
C12B C -0.0275(5) 0.24229(13) 0.1529(3) 0.077(2) Uani 1 1 d . . . . .
C13B C -0.0449(5) 0.25169(15) 0.1116(2) 0.077(2) Uani 1 1 d . . . . .
H13B H -0.063222 0.244955 0.083592 0.092 Uiso 1 1 calc R U . . .
C14B C -0.0368(6) 0.27024(17) 0.1095(3) 0.093(3) Uani 1 1 d . . . . .
H14B H -0.052387 0.276093 0.080140 0.111 Uiso 1 1 calc R U . . .
C15B C -0.0070(5) 0.28111(14) 0.1478(3) 0.086(2) Uani 1 1 d . . . . .
H15B H 0.000141 0.294069 0.145369 0.103 Uiso 1 1 calc R U . . .
C16B C 0.0128(5) 0.27175(15) 0.1919(3) 0.080(2) Uani 1 1 d . . . . .
C17B C 0.0444(5) 0.28193(15) 0.2325(3) 0.087(3) Uani 1 1 d . . . . .
C18B C 0.0649(4) 0.27218(14) 0.2738(3) 0.075(2) Uani 1 1 d . . . . .
H18B H 0.085524 0.278541 0.302099 0.090 Uiso 1 1 calc R U . . .
C19B C 0.0552(4) 0.25306(15) 0.2737(3) 0.077(2) Uani 1 1 d . . . . .
C20B C 0.0051(4) 0.25281(14) 0.1941(2) 0.070(2) Uani 1 1 d . . . . .
C21B C 0.0880(5) 0.24253(17) 0.3169(2) 0.083(3) Uani 1 1 d . . . . .
H21B H 0.101982 0.249548 0.344711 0.100 Uiso 1 1 calc R U . . .
C22B C 0.0999(5) 0.22466(16) 0.3211(2) 0.080(2) Uani 1 1 d . . . . .
H22B H 0.087687 0.217715 0.293181 0.095 Uiso 1 1 calc R U . . .
C23B C 0.1300(4) 0.21403(17) 0.3642(2) 0.080(3) Uani 1 1 d . . . . .
C24B C 0.1494(5) 0.22279(16) 0.4064(3) 0.092(3) Uani 1 1 d . . . . .
H24B H 0.145822 0.235893 0.407104 0.110 Uiso 1 1 calc R U . . .
C25B C 0.1737(7) 0.21349(19) 0.4479(3) 0.104(3) Uani 1 1 d . . . . .
H25B H 0.184769 0.220114 0.476260 0.125 Uiso 1 1 calc R U . . .
C26B C 0.1819(6) 0.1947(2) 0.4479(3) 0.110(4) Uani 1 1 d . . . . .
H26B H 0.198673 0.188162 0.476274 0.132 Uiso 1 1 calc R U . . .
C27B C 0.1649(7) 0.18504(16) 0.4047(3) 0.101(3) Uani 1 1 d . . . . .
C28B C 0.1682(5) 0.16497(17) 0.4019(3) 0.097(3) Uani 1 1 d . . . . .
C29B C 0.1589(5) 0.15689(16) 0.3591(3) 0.091(3) Uani 1 1 d . . . . .
H29B H 0.167852 0.144009 0.356558 0.110 Uiso 1 1 calc R U . . .
C30B C 0.1356(5) 0.16808(16) 0.3184(3) 0.081(2) Uani 1 1 d . . . . .
C31B C 0.1391(4) 0.19485(16) 0.3628(2) 0.080(2) Uani 1 1 d . . . . .
C32B C 0.1277(5) 0.15956(14) 0.2739(2) 0.082(2) Uani 1 1 d . . . . .
H32B H 0.128353 0.146422 0.273163 0.098 Uiso 1 1 calc R U . . .
C33B C 0.1196(4) 0.16832(13) 0.2334(2) 0.079(2) Uani 1 1 d . . . . .
H33B H 0.118580 0.181448 0.234541 0.094 Uiso 1 1 calc R U . . .
C34B C 0.1121(5) 0.16030(14) 0.1883(2) 0.076(2) Uani 1 1 d . . . . .
C35B C 0.1005(5) 0.14210(15) 0.1792(3) 0.085(2) Uani 1 1 d . . . . .
H35B H 0.098453 0.134013 0.204051 0.102 Uiso 1 1 calc R U . . .
C36B C 0.0912(6) 0.13454(16) 0.1348(3) 0.101(3) Uani 1 1 d . . . . .
H36B H 0.087638 0.121502 0.130893 0.121 Uiso 1 1 calc R U . . .
C37B C 0.0871(5) 0.14553(17) 0.0977(3) 0.092(3) Uani 1 1 d . . . . .
H37B H 0.075885 0.140333 0.067466 0.111 Uiso 1 1 calc R U . . .
C38B C 0.1000(5) 0.16541(16) 0.1039(3) 0.089(3) Uani 1 1 d . . . . .
C39B C 0.0984(5) 0.17766(16) 0.0679(2) 0.082(3) Uani 1 1 d . . . . .
C40B C 0.1096(5) 0.19606(15) 0.0776(3) 0.081(2) Uani 1 1 d . . . . .
H40B H 0.105099 0.204810 0.053282 0.098 Uiso 1 1 calc R U . . .
C41B C 0.1278(5) 0.20188(15) 0.1240(3) 0.091(3) Uani 1 1 d . . . . .
C42B C 0.1139(4) 0.17220(15) 0.1495(3) 0.079(2) Uani 1 1 d . . . . .
N1B N -0.0787(4) 0.18395(12) 0.1649(2) 0.079(2) Uani 1 1 d . . . . .
N2B N 0.0256(4) 0.24298(10) 0.2347(2) 0.0769(18) Uani 1 1 d . . . . .
N3B N 0.1264(4) 0.18623(14) 0.32051(19) 0.088(2) Uani 1 1 d . . . . .
N4B N 0.1288(4) 0.19051(12) 0.1593(2) 0.0787(19) Uani 1 1 d . . . . .
C1C C -0.3093(5) 0.22709(17) 0.3126(3) 0.089(3) Uani 1 1 d . . . . .
C2C C -0.2838(5) 0.16566(18) 0.1825(3) 0.086(3) Uani 1 1 d . . . . .
C3C C -0.1799(4) 0.24411(16) 0.2216(2) 0.074(2) Uani 1 1 d . . . . .
C4C C -0.0694(5) 0.16789(16) 0.2946(3) 0.086(3) Uani 1 1 d . . . . .
C5C C 0.1485(4) 0.22184(16) 0.1349(3) 0.086(3) Uani 1 1 d . . . . .
C6C C 0.3153(5) 0.19823(17) 0.3272(3) 0.094(3) Uani 1 1 d . . . . .
C7C C 0.3101(4) 0.17483(13) 0.1315(3) 0.082(2) Uani 1 1 d D . . . .
C8C C 0.4579(5) 0.23560(17) 0.2610(3) 0.087(3) Uani 1 1 d . . . . .
N1C N -0.3017(4) 0.20945(12) 0.3002(2) 0.0816(19) Uani 1 1 d . . . . .
H1C H -0.314509 0.207211 0.270285 0.098 Uiso 1 1 calc R U . . .
N2C N -0.2732(4) 0.18315(13) 0.1714(2) 0.087(2) Uani 1 1 d . . . . .
H2C H -0.260589 0.190810 0.195057 0.104 Uiso 1 1 calc R U . . .
N3C N -0.1515(4) 0.23089(11) 0.25334(19) 0.0762(18) Uani 1 1 d . . . . .
H3C H -0.152182 0.219543 0.242535 0.091 Uiso 1 1 calc R U . . .
N4C N -0.0772(4) 0.17073(12) 0.2485(2) 0.084(2) Uani 1 1 d . . . . .
H4C H -0.075621 0.182376 0.240161 0.100 Uiso 1 1 calc R U . . .
N5C N 0.1791(4) 0.22478(13) 0.1811(2) 0.090(2) Uani 1 1 d . . . . .
H5C H 0.183341 0.214747 0.198275 0.108 Uiso 1 1 calc R U . . .
N6C N 0.3129(4) 0.18641(12) 0.2929(2) 0.081(2) Uani 1 1 d . . . . .
H6C H 0.303498 0.191277 0.265008 0.097 Uiso 1 1 calc R U . . .
N7C N 0.3295(4) 0.19240(13) 0.1435(2) 0.089(2) Uani 1 1 d . . . . .
H7C H 0.343037 0.194554 0.173460 0.107 Uiso 1 1 calc R U . . .
N8C N 0.4767(3) 0.21786(12) 0.2725(2) 0.080(2) Uani 1 1 d . . . . .
H8C H 0.468696 0.210313 0.248619 0.096 Uiso 1 1 calc R U . . .
O1C O -0.2942(4) 0.23283(10) 0.3535(2) 0.1002(19) Uani 1 1 d . . . . .
O2C O -0.2986(4) 0.15234(10) 0.1556(2) 0.107(2) Uani 1 1 d . . . . .
O3C O -0.1768(3) 0.26086(11) 0.22964(17) 0.0872(17) Uani 1 1 d . . . . .
O4C O -0.0589(4) 0.15259(11) 0.3129(2) 0.0993(19) Uani 1 1 d . . . . .
O5C O 0.1365(4) 0.23394(10) 0.1060(2) 0.0977(19) Uani 1 1 d . . . . .
O6C O 0.3364(4) 0.19436(10) 0.3689(2) 0.0980(18) Uani 1 1 d . . . . .
O7C O 0.2912(4) 0.16903(10) 0.0912(2) 0.104(2) Uani 1 1 d . . . . .
O8C O 0.4712(4) 0.24845(10) 0.28878(19) 0.0909(17) Uani 1 1 d . . . . .
O1M O -0.5123(8) 0.28576(16) 0.0081(4) 0.173(4) Uiso 1 1 d D . . . .
C1M C -0.5843(10) 0.2759(3) 0.0003(10) 0.250(11) Uiso 1 1 d D . . . .
O2M O 0.4219(9) 0.1839(2) 0.4587(5) 0.210(5) Uiso 1 1 d D . . . .
C2M C 0.3661(13) 0.1719(3) 0.4704(9) 0.240(10) Uiso 1 1 d D . . . .
O3M O -0.0970(17) 0.1853(3) -0.1483(9) 0.324(11) Uiso 1 1 d . . . . .
C3M C -0.103(3) 0.2010(6) -0.2004(14) 0.327(17) Uiso 1 1 d . . . . .
O5M O 0.3819(9) 0.12236(19) 0.0022(4) 0.203(5) Uiso 1 1 d D . . . .
C5M C 0.4052(19) 0.1244(4) 0.0503(5) 0.264(12) Uiso 1 1 d D . . . .
O6M O 0.0478(7) 0.23714(15) 0.0191(4) 0.163(3) Uiso 1 1 d D . . . .
C6M C 0.0873(13) 0.2529(2) 0.0085(8) 0.214(8) Uiso 1 1 d D . . . .
O7M O -0.0826(11) 0.2161(2) -0.0146(6) 0.245(7) Uiso 1 1 d D . . . .
C7M C -0.1391(14) 0.2299(3) -0.0137(10) 0.250(11) Uiso 1 1 d D . . . .
O8M O -0.5209(10) 0.2125(2) -0.2205(5) 0.210(5) Uiso 1 1 d . . . . .
C8M C -0.5585(13) 0.2003(3) -0.1958(7) 0.180(6) Uiso 1 1 d . . . . .
O4M O -0.2991(6) 0.23351(13) -0.1049(3) 0.148(3) Uiso 1 1 d D . . . .
C4M C -0.3767(7) 0.2326(2) -0.0980(6) 0.163(5) Uiso 1 1 d D . . . .
O1W O -0.5722(14) -0.0097(3) -0.3961(7) 0.288(9) Uiso 1 1 d . . . . .
O2W O -0.3414(19) 0.1298(4) 0.0646(10) 0.363(13) Uiso 1 1 d . . . . .
O3W O -0.379(2) 0.0149(5) 0.0150(13) 0.433(18) Uiso 1 1 d . . . . .
O4W O -0.1616(18) 0.2036(4) -0.0866(9) 0.342(12) Uiso 1 1 d . . . . .
O5W O -0.1538(12) 0.1521(3) -0.1982(7) 0.258(7) Uiso 1 1 d . . . . .
O6W O -0.2319(19) 0.0050(4) 0.0861(10) 0.358(13) Uiso 1 1 d . . . . .
O1_1 O -0.3523(5) 0.28973(11) 0.2430(2) 0.109(2) Uiso 1 1 d D . . . .
C1_1 C -0.3274(8) 0.29896(12) 0.2860(3) 0.115(3) Uiso 1 1 d D . . . .
C2_1 C -0.3277(7) 0.31956(12) 0.2775(4) 0.134(4) Uiso 1 1 d D . . . .
C3_1 C -0.4058(8) 0.3267(2) 0.2479(5) 0.177(6) Uiso 1 1 d D . . . .
C4_1 C -0.3058(14) 0.3294(3) 0.3236(5) 0.211(8) Uiso 1 1 d D . . . .
O1_2 O -0.2327(5) 0.12878(11) 0.3258(3) 0.125(2) Uiso 1 1 d D . . . .
C1_2 C -0.2172(10) 0.11258(16) 0.3021(4) 0.152(5) Uiso 1 1 d D . . . .
C2_2 C -0.1897(11) 0.0976(2) 0.3376(5) 0.213(8) Uiso 1 1 d D . . . .
C3_2 C -0.2477(12) 0.0925(3) 0.3665(7) 0.230(9) Uiso 1 1 d D . . . .
C4_2 C -0.165(2) 0.0809(3) 0.3140(10) 0.315(16) Uiso 1 1 d D . . . .
O1_3 O -0.2792(5) 0.25044(9) 0.0536(2) 0.107(2) Uiso 1 1 d D . . . .
C1_3 C -0.2704(7) 0.26975(11) 0.0574(3) 0.104(3) Uiso 1 1 d D . . . .
C2_3 C -0.3015(7) 0.27869(13) 0.0106(3) 0.123(4) Uiso 1 1 d D . . . .
C3_3 C -0.3010(11) 0.29954(13) 0.0133(6) 0.160(5) Uiso 1 1 d D . . . .
C4_3 C -0.2520(12) 0.2715(3) -0.0213(6) 0.215(9) Uiso 1 1 d D . . . .
O1_4 O -0.0327(4) 0.19877(9) 0.4443(2) 0.0992(18) Uiso 1 1 d D . . . .
C1_4 C -0.0081(7) 0.18190(13) 0.4672(3) 0.110(3) Uiso 1 1 d D . . . .
C2_4 C 0.0056(7) 0.18551(16) 0.5185(3) 0.142(4) Uiso 1 1 d D . . . .
C3_4 C -0.0745(8) 0.1896(2) 0.5288(6) 0.170(6) Uiso 1 1 d D . . . .
C4_4 C 0.0468(10) 0.16932(18) 0.5465(5) 0.163(5) Uiso 1 1 d D . . . .
O1_5 O -0.1216(4) 0.14964(9) 0.0494(2) 0.0943(17) Uiso 1 1 d D . . . .
C1_5 C -0.1246(6) 0.15655(10) 0.0044(2) 0.094(3) Uiso 1 1 d D . . . .
C2_5 C -0.1320(5) 0.14038(10) -0.0285(2) 0.105(3) Uiso 1 1 d D . . . .
C3_5 C -0.1447(7) 0.14700(15) -0.0779(3) 0.114(3) Uiso 1 1 d D . . . .
C4_5 C -0.0607(6) 0.12762(15) -0.0145(4) 0.116(3) Uiso 1 1 d D . . . .
O1_6 O 0.0530(4) 0.30021(9) 0.2288(2) 0.0937(17) Uiso 1 1 d D . . . .
C1_6 C 0.0971(6) 0.31017(10) 0.2680(3) 0.097(3) Uiso 1 1 d D . . . .
C2_6 C 0.1164(7) 0.32925(11) 0.2531(3) 0.124(4) Uiso 1 1 d D . . . .
C4_6 C 0.1646(8) 0.34053(18) 0.2929(4) 0.143(4) Uiso 1 1 d D . . . .
C6_6 C 0.2467(12) 0.3327(2) 0.3177(6) 0.167(6) Uiso 1 1 d . . . . .
C3_6 C 0.0658(11) 0.3414(3) 0.2161(6) 0.153(12) Uiso 0.51(3) 1 d D . P A 1
C5_6 C 0.0996(16) 0.3545(3) 0.1863(7) 0.121(8) Uiso 0.51(3) 1 d D . P A 1
C3'_6 C 0.1488(12) 0.3295(2) 0.2103(5) 0.107(8) Uiso 0.49(3) 1 d D . P A 2
C5'_6 C 0.149(2) 0.3487(2) 0.1900(9) 0.140(10) Uiso 0.49(3) 1 d D . P A 2
O1_7 O 0.1908(5) 0.15598(10) 0.4415(2) 0.108(2) Uiso 1 1 d D . . . .
C1_7 C 0.2050(9) 0.13700(13) 0.4414(4) 0.131(4) Uiso 1 1 d D . . . .
C2_7 C 0.2355(13) 0.1273(2) 0.4873(5) 0.275(6) Uiso 1 1 d D . . . .
C3_7 C 0.2994(15) 0.1382(3) 0.5205(6) 0.275(6) Uiso 1 1 d D . . . .
C4_7 C 0.2628(16) 0.1075(2) 0.4863(7) 0.275(6) Uiso 1 1 d D . . . .
C5_7 C 0.3107(19) 0.1336(4) 0.5712(6) 0.275(6) Uiso 1 1 d D . . . .
C6_7 C 0.2487(19) 0.0943(2) 0.5229(8) 0.275(6) Uiso 1 1 d D . . . .
O1_8 O 0.0855(4) 0.17008(9) 0.0249(2) 0.1032(19) Uiso 1 1 d D . . . .
C1_8 C 0.0833(8) 0.18193(15) -0.0131(3) 0.123(4) Uiso 1 1 d D . . . .
C2_8 C 0.0933(10) 0.1721(2) -0.0562(4) 0.207(8) Uiso 1 1 d D . . . .
C3_8 C 0.1603(8) 0.1581(2) -0.0448(7) 0.208(8) Uiso 1 1 d D . . . .
C4_8 C 0.1056(14) 0.1869(2) -0.0896(6) 0.206(8) Uiso 1 1 d D . . . .
C5_8 C 0.2484(9) 0.1628(2) -0.0345(6) 0.167(6) Uiso 1 1 d D . . . .
C6_8 C 0.092(2) 0.2075(2) -0.0861(11) 0.263(12) Uiso 1 1 d D . . . .
O1_9 O 0.3355(4) 0.26484(10) 0.3564(2) 0.1031(19) Uiso 1 1 d D . . . .
C1_9 C 0.3802(7) 0.26185(12) 0.4025(3) 0.112(3) Uiso 1 1 d D . . . .
C2_9 C 0.4106(7) 0.27992(13) 0.4256(3) 0.133(4) Uiso 1 1 d D . . . .
C3_9 C 0.3415(8) 0.29293(19) 0.4245(5) 0.153(5) Uiso 1 1 d D . . . .
C4_9 C 0.4605(8) 0.2766(2) 0.4741(4) 0.140(4) Uiso 1 1 d D . . . .
O1_10 O 0.3428(5) 0.11325(12) 0.2026(3) 0.124(2) Uiso 1 1 d D . . . .
C1_10 C 0.3641(9) 0.10591(17) 0.1633(4) 0.146(5) Uiso 1 1 d D . . . .
C2_10 C 0.4000(10) 0.08702(17) 0.1763(6) 0.196(7) Uiso 1 1 d D . . . .
C3_10 C 0.3389(11) 0.0753(3) 0.1921(7) 0.195(7) Uiso 1 1 d D . . . .
C4_10 C 0.4238(18) 0.0785(4) 0.1353(8) 0.298(15) Uiso 1 1 d D . . . .
O1_11 O 0.3534(4) 0.27348(9) 0.1227(2) 0.0966(17) Uiso 1 1 d D . . . .
C1_11 C 0.3684(7) 0.29002(11) 0.1483(3) 0.105(3) Uiso 1 1 d D . . . .
C2_11 C 0.3286(7) 0.30550(13) 0.1171(4) 0.130(4) Uiso 1 1 d D . . . .
C3_11 C 0.2424(8) 0.3018(3) 0.0925(7) 0.223(9) Uiso 1 1 d D . . . .
C4_11 C 0.3365(11) 0.32302(18) 0.1455(5) 0.172(6) Uiso 1 1 d D . . . .
O1_12 O 0.5613(5) 0.14984(10) 0.3880(3) 0.116(2) Uiso 1 1 d D . . . .
C1_12 C 0.5730(9) 0.13061(14) 0.3874(4) 0.138(4) Uiso 1 1 d D . . . .
C2_12 C 0.5882(8) 0.12255(17) 0.4355(4) 0.153(5) Uiso 1 1 d D . . . .
C3_12 C 0.5852(17) 0.10173(17) 0.4388(10) 0.264(12) Uiso 1 1 d D . . . .
C4_12 C 0.6645(8) 0.13032(19) 0.4658(5) 0.142(4) Uiso 1 1 d D . . . .
O1_13 O -0.6869(7) 0.06031(15) -0.0268(4) 0.155(3) Uiso 1 1 d D . . . .
C1_13 C -0.6523(14) 0.0433(2) -0.0083(5) 0.211(8) Uiso 1 1 d D . . . .
C2_13 C -0.6197(12) 0.0469(3) 0.0428(5) 0.217(9) Uiso 1 1 d D . . . .
C3_13 C -0.588(2) 0.0280(3) 0.0597(11) 0.312(16) Uiso 1 1 d D . . . .
C4_13 C -0.6866(15) 0.0527(4) 0.0646(11) 0.334(18) Uiso 1 1 d D . . . .
O1_14 O -0.7557(15) 0.0227(3) -0.4277(7) 0.298(9) Uiso 1 1 d D . . . .
C1_14 C -0.764(3) 0.0334(4) -0.4685(6) 0.357(11) Uiso 1 1 d D . . . .
C2_14 C -0.7840(15) 0.0219(3) -0.5121(7) 0.357(11) Uiso 1 1 d D . . . .
C3_14 C -0.7095(17) 0.0100(4) -0.5017(13) 0.357(11) Uiso 1 1 d D . . . .
C4_14 C -0.791(3) 0.0337(4) -0.5548(9) 0.357(11) Uiso 1 1 d D . . . .
O1_15 O -0.5532(6) 0.13911(14) -0.1384(3) 0.141(3) Uiso 1 1 d D . . . .
C1_15 C -0.5324(9) 0.13988(15) -0.0893(3) 0.132(4) Uiso 1 1 d D . . . .
C2_15 C -0.5219(9) 0.15994(15) -0.0750(4) 0.169(6) Uiso 1 1 d D . . . .
C3_15 C -0.4543(9) 0.1687(2) -0.0916(6) 0.175(6) Uiso 1 1 d D . . . .
C4_15 C -0.5076(12) 0.1616(3) -0.0231(4) 0.175(6) Uiso 1 1 d D . . . .
O1_16 O -0.5421(7) -0.02147(16) -0.2286(4) 0.163(3) Uiso 1 1 d D . . . .
C1_16 C -0.5417(11) -0.03214(18) -0.2683(5) 0.159(5) Uiso 1 1 d D . . . .
C2_16 C -0.5622(14) -0.0520(2) -0.2605(8) 0.347(19) Uiso 1 1 d D . . . .
C3_16 C -0.5529(17) -0.0659(3) -0.2967(8) 0.255(11) Uiso 1 1 d D . . . .
C4_16 C -0.6440(14) -0.0537(6) -0.2505(12) 0.38(2) Uiso 1 1 d D . . . .
O1_17 O -0.4911(4) 0.12994(9) -0.3865(2) 0.1063(19) Uiso 1 1 d D . . . .
C1_17 C -0.4641(6) 0.14786(11) -0.3710(3) 0.099(3) Uiso 1 1 d D . . . .
C2_17 C -0.4768(6) 0.15996(10) -0.4135(3) 0.116(3) Uiso 1 1 d D . . . .
C3_17 C -0.4311(7) 0.15322(16) -0.4478(4) 0.125(4) Uiso 1 1 d D . . . .
C4_17 C -0.4558(8) 0.17959(12) -0.3979(4) 0.117(3) Uiso 1 1 d D . . . .
O1_18 O -0.2645(5) 0.07475(11) 0.0090(3) 0.127(2) Uiso 1 1 d D . . . .
C1_18 C -0.2335(9) 0.05961(15) 0.0392(3) 0.136(4) Uiso 1 1 d D . . . .
C2_18 C -0.2159(8) 0.06729(19) 0.0878(4) 0.167(6) Uiso 1 1 d D . . . .
C3_18 C -0.1575(11) 0.0833(2) 0.0951(8) 0.211(8) Uiso 1 1 d D . . . .
C4_18 C -0.2881(10) 0.0718(3) 0.1063(7) 0.268(12) Uiso 1 1 d D . . . .
C5_18 C -0.0843(16) 0.0796(3) 0.0790(8) 0.216(9) Uiso 1 1 d . . . . .
C6_18 C -0.335(2) 0.0555(4) 0.1182(14) 0.36(2) Uiso 1 1 d D . . . .
O1_19 O -0.3507(6) -0.02893(15) -0.3193(3) 0.143(3) Uiso 1 1 d D . . . .
C1_19 C -0.3595(17) -0.0323(2) -0.3672(5) 0.238(4) Uiso 1 1 d D . . . .
C2_19 C -0.3827(12) -0.05170(18) -0.3837(5) 0.238(4) Uiso 1 1 d D . . . .
C3_19 C -0.4240(14) -0.0602(2) -0.4296(5) 0.238(4) Uiso 1 1 d D . . . .
C4_19 C -0.3176(11) -0.0638(2) -0.3554(7) 0.238(4) Uiso 1 1 d D . . . .
C5_19 C -0.4305(17) -0.0475(3) -0.4707(6) 0.238(4) Uiso 1 1 d D . . . .
C6_19 C -0.3369(16) -0.0842(2) -0.3582(9) 0.238(4) Uiso 1 1 d D . . . .
O1_20 O -0.2542(5) 0.13727(11) -0.3439(3) 0.116(2) Uiso 1 1 d D . . . .
C1_20 C -0.2164(14) 0.15278(18) -0.3185(6) 0.214(4) Uiso 1 1 d D . . . .
C2_20 C -0.2254(11) 0.17119(19) -0.3432(6) 0.214(4) Uiso 1 1 d D . . . .
C3_20 C -0.1737(13) 0.1648(3) -0.3747(7) 0.214(4) Uiso 1 1 d D . . . .
C4_20 C -0.2030(14) 0.19061(19) -0.3264(7) 0.214(4) Uiso 1 1 d D . . . .
C5_20 C -0.1460(15) 0.1504(3) -0.4017(8) 0.214(4) Uiso 1 1 d D . . . .
C6_20 C -0.1363(14) 0.1905(3) -0.2793(7) 0.214(4) Uiso 1 1 d D . . . .
O1_21 O -0.0890(8) 0.01583(18) -0.0704(5) 0.182(4) Uiso 1 1 d D . . . .
C1_21 C -0.0919(14) -0.0035(2) -0.0769(6) 0.199(8) Uiso 1 1 d D . . . .
C2_21 C -0.1016(15) -0.0099(3) -0.0302(7) 0.37(2) Uiso 1 1 d D . . . .
C3_21 C -0.091(3) -0.0304(3) -0.035(2) 0.49(3) Uiso 1 1 d D . . . .
C4_21 C -0.1717(15) -0.0058(5) -0.0094(11) 0.336(18) Uiso 1 1 d D . . . .
O1_22 O -0.1694(9) 0.07344(18) -0.4547(5) 0.199(5) Uiso 1 1 d D . . . .
C1_22 C -0.1703(11) 0.0915(2) -0.4734(7) 0.226(9) Uiso 1 1 d D . . . .
C2_22 C -0.0928(12) 0.1001(3) -0.4785(8) 0.294(15) Uiso 1 1 d D . . . .
C3_22 C -0.0544(15) 0.0862(3) -0.5042(8) 0.232(10) Uiso 1 1 d D . . . .
C4_22 C -0.096(3) 0.1192(3) -0.4998(13) 0.38(2) Uiso 1 1 d D . . . .
O1_23 O 0.0856(5) 0.09568(10) -0.0475(2) 0.109(2) Uiso 1 1 d D . . . .
C1_23 C 0.1104(7) 0.08405(12) -0.0082(3) 0.109(3) Uiso 1 1 d D . . . .
C2_23 C 0.1280(7) 0.09613(13) 0.0344(3) 0.126(4) Uiso 1 1 d D . . . .
C3_23 C 0.1449(11) 0.0847(2) 0.0781(4) 0.170(6) Uiso 1 1 d D . . . .
C4_23 C 0.1935(7) 0.11020(16) 0.0357(4) 0.130(4) Uiso 1 1 d D . . . .
O1_24 O 0.0362(10) -0.0086(2) -0.3652(5) 0.207(5) Uiso 1 1 d D . . . .
C1_24 C 0.0331(16) -0.0079(2) -0.4131(6) 0.214(8) Uiso 1 1 d D . . . .
C2_24 C 0.0195(13) -0.0279(2) -0.4279(6) 0.255(11) Uiso 1 1 d D . . . .
C3_24 C 0.0856(14) -0.0404(3) -0.4018(7) 0.240(10) Uiso 1 1 d D . . . .
C4_24 C 0.018(2) -0.0270(4) -0.4787(6) 0.293(14) 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
C1D C2D 1.363(16) . ?
C1D C9D 1.394(16) . ?
C1D N1D 1.513(15) . ?
C2D C3D 1.354(17) . ?
C3D C4D 1.338(17) . ?
C4D C5D 1.412(17) . ?
C5D C6D 1.37(2) . ?
C5D C9D 1.433(15) . ?
C6D O1_13 1.373(16) . ?
C6D C7D 1.43(2) . ?
C7D C8D 1.35(2) . ?
C8D N2D 1.332(18) . ?
C8D C1F 1.49(2) . ?
C9D N2D 1.333(15) . ?
C10D C11D 1.3900 . ?
C10D C18D 1.3900 . ?
C10D N1F 1.410(15) . ?
C11D C12D 1.3900 . ?
C12D C13D 1.3900 . ?
C13D C14D 1.3900 . ?
C14D C18D 1.3900 . ?
C14D C15D 1.3900 . ?
C18D N3D 1.3900 . ?
N3D C17D 1.3900 . ?
C17D C16D 1.3900 . ?
C17D C2F 1.49(2) . ?
C16D C15D 1.3900 . ?
C15D O1_14 1.48(2) . ?
C19D N2F 1.361(19) . ?
C19D C20D 1.40(2) . ?
C19D C27D 1.491(16) . ?
C20D C21D 1.34(2) . ?
C21D C22D 1.31(2) . ?
C22D C23D 1.44(2) . ?
C23D C24D 1.380(16) . ?
C23D C27D 1.423(19) . ?
C24D O1_15 1.343(14) . ?
C24D C25D 1.400(17) . ?
C25D C26D 1.384(17) . ?
C26D N4D 1.307(13) . ?
C26D C3F 1.512(17) . ?
C27D N4D 1.366(16) . ?
C28D C29D 1.3900 . ?
C28D C36D 1.3900 . ?
C28D N3F 1.455(12) . ?
C29D C30D 1.3900 . ?
C30D C31D 1.3900 . ?
C31D C32D 1.3900 . ?
C32D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C36D N5D 1.3900 . ?
N5D C35D 1.3900 . ?
C35D C34D 1.3900 . ?
C35D C4F 1.476(13) . ?
C34D C33D 1.3900 . ?
C33D O1_16 1.382(12) . ?
C37D N5F 1.395(13) . ?
C37D C45D 1.399(15) . ?
C37D C38D 1.409(14) . ?
C38D C39D 1.371(16) . ?
C39D C40D 1.390(19) . ?
C40D C41D 1.43(2) . ?
C41D C42D 1.38(2) . ?
C41D C45D 1.394(17) . ?
C42D C43D 1.24(2) . ?
C42D O1_21 1.341(17) . ?
C43D C44D 1.49(2) . ?
C44D N6D 1.301(15) . ?
C44D C6F 1.55(2) . ?
C45D N6D 1.326(13) . ?
C55D C56D 1.379(15) . ?
C55D N7F 1.414(13) . ?
C55D C63D 1.424(15) . ?
C56D C57D 1.381(15) . ?
C57D C58D 1.381(16) . ?
C58D C59D 1.361(15) . ?
C59D C60D 1.410(15) . ?
C59D C63D 1.412(14) . ?
C60D C61D 1.344(14) . ?
C60D O1_23 1.395(11) . ?
C61D C62D 1.421(14) . ?
C62D N8D 1.341(13) . ?
C62D C8F 1.462(17) . ?
C63D N8D 1.368(14) . ?
C64D N8F 1.328(13) . ?
C64D C65D 1.3900 . ?
C64D C72D 1.3900 . ?
C65D C66D 1.3900 . ?
C66D C67D 1.3900 . ?
C67D C68D 1.3900 . ?
C68D C72D 1.3900 . ?
C68D C69D 1.3900 . ?
C72D N9D 1.3900 . ?
N9D C71D 1.3900 . ?
C71D C70D 1.3900 . ?
C71D C73D 1.53(3) . ?
C70D C69D 1.3900 . ?
C69D O1_24 1.346(16) . ?
C73D O4D 1.19(2) . ?
C73D O3D 1.298(19) . ?
C74D O3D 1.40(2) . ?
N1D O1D 1.168(13) . ?
N1D O2D 1.185(12) . ?
N7D C53D 1.3900 . ?
N7D C54D 1.3900 . ?
C53D C52D 1.3900 . ?
C53D C7F 1.521(16) . ?
C52D C51D 1.3900 . ?
C51D C50D 1.3900 . ?
C51D O1_22 1.486(14) . ?
C50D C54D 1.3900 . ?
C50D C49D 1.3900 . ?
C54D C46D 1.3900 . ?
C46D N6F 1.371(12) . ?
C46D C47D 1.3900 . ?
C47D C48D 1.3900 . ?
C48D C49D 1.3900 . ?
C1E C2E 1.354(13) . ?
C1E N4F 1.399(14) . ?
C1E C9E 1.447(15) . ?
C2E C3E 1.359(17) . ?
C3E C4E 1.335(15) . ?
C4E C5E 1.481(13) . ?
C5E C6E 1.360(15) . ?
C5E C9E 1.427(15) . ?
C6E C7E 1.373(13) . ?
C6E O1_17 1.376(12) . ?
C7E C8E 1.393(14) . ?
C8E N1E 1.339(13) . ?
C8E C10E 1.474(12) . ?
C9E N1E 1.322(12) . ?
C10E C11E 1.352(14) . ?
C11E C12E 1.489(12) . ?
C12E C13E 1.341(14) . ?
C12E C20E 1.448(15) . ?
C13E C14E 1.409(13) . ?
C14E C15E 1.362(15) . ?
C15E C16E 1.324(15) . ?
C16E C17E 1.430(17) . ?
C16E C20E 1.486(14) . ?
C17E C18E 1.321(17) . ?
C17E O1_18 1.379(13) . ?
C18E C19E 1.401(15) . ?
C19E N2E 1.325(13) . ?
C19E C21E 1.475(16) . ?
C20E N2E 1.356(13) . ?
C21E C22E 1.340(14) . ?
C22E C23E 1.490(16) . ?
C23E C24E 1.342(17) . ?
C23E C31E 1.429(16) . ?
C24E C25E 1.458(19) . ?
C25E C26E 1.31(2) . ?
C26E C27E 1.455(19) . ?
C27E C31E 1.395(17) . ?
C27E C28E 1.430(19) . ?
C28E C29E 1.305(17) . ?
C28E O1_19 1.395(16) . ?
C29E C30E 1.442(17) . ?
C30E N3E 1.330(13) . ?
C30E C32E 1.455(16) . ?
C31E N3E 1.338(13) . ?
C32E C33E 1.357(14) . ?
C33E C34E 1.434(14) . ?
C34E C35E 1.374(13) . ?
C34E C42E 1.470(14) . ?
C35E C36E 1.370(15) . ?
C36E C37E 1.364(16) . ?
C37E C38E 1.454(13) . ?
C38E C39E 1.342(16) . ?
C38E C42E 1.373(14) . ?
C39E C40E 1.423(16) . ?
C39E O1_20 1.424(14) . ?
C40E C41E 1.347(15) . ?
C41E N4E 1.350(13) . ?
C41E C5F 1.539(14) . ?
C42E N4E 1.403(11) . ?
C1F O1F 1.21(2) . ?
C1F N1F 1.45(2) . ?
C2F O2F 1.26(2) . ?
C2F N2F 1.389(17) . ?
C3F O3F 1.206(12) . ?
C3F N3F 1.352(15) . ?
C4F O4F 1.256(14) . ?
C4F N4F 1.319(15) . ?
C5F O5F 1.216(12) . ?
C5F N5F 1.358(14) . ?
C6F O6F 1.215(19) . ?
C6F N6F 1.35(2) . ?
C7F O7F 1.217(17) . ?
C7F N7F 1.389(14) . ?
C8F O8F 1.270(15) . ?
C8F N8F 1.338(16) . ?
C1A C2A 1.385(14) . ?
C1A C9A 1.414(12) . ?
C1A N1A 1.456(13) . ?
C2A C3A 1.378(14) . ?
C3A C4A 1.396(15) . ?
C4A C5A 1.430(14) . ?
C5A C9A 1.400(14) . ?
C5A C6A 1.450(14) . ?
C6A O1_1 1.362(12) . ?
C6A C7A 1.380(14) . ?
C7A C8A 1.347(13) . ?
C8A N2A 1.365(12) . ?
C8A C1C 1.541(14) . ?
C9A N2A 1.382(11) . ?
C28A C29A 1.356(13) . ?
C28A C36A 1.416(13) . ?
C28A N3C 1.434(9) . ?
C29A C30A 1.438(12) . ?
C30A C31A 1.343(15) . ?
C31A C32A 1.413(15) . ?
C32A C33A 1.380(15) . ?
C32A C36A 1.437(10) . ?
C33A O1_4 1.380(10) . ?
C33A C34A 1.397(16) . ?
C34A C35A 1.423(12) . ?
C35A N5A 1.287(12) . ?
C35A C4C 1.493(15) . ?
C36A N5A 1.371(12) . ?
C37A C38A 1.328(13) . ?
C37A N5C 1.387(13) . ?
C37A C45A 1.424(12) . ?
C38A C39A 1.435(15) . ?
C39A C40A 1.369(15) . ?
C40A C41A 1.428(15) . ?
C41A C42A 1.425(14) . ?
C41A C45A 1.434(14) . ?
C42A C43A 1.305(14) . ?
C42A O1_9 1.386(12) . ?
C43A C44A 1.400(14) . ?
C44A N6A 1.318(10) . ?
C44A C6C 1.507(15) . ?
C45A N6A 1.377(13) . ?
C46A N6C 1.377(12) . ?
C46A C47A 1.385(13) . ?
C46A C54A 1.493(14) . ?
C47A C48A 1.355(14) . ?
C48A C49A 1.381(16) . ?
C49A C50A 1.374(14) . ?
C50A C54A 1.408(14) . ?
C50A C51A 1.494(15) . ?
C51A C52A 1.328(14) . ?
C51A O1_10 1.371(13) . ?
C52A C53A 1.382(14) . ?
C53A N7A 1.325(11) . ?
C53A C7C 1.501(2) . ?
C54A N7A 1.324(12) . ?
C73A O4A 1.209(13) . ?
C73A O3A 1.303(13) . ?
C73A C71A 1.457(12) . ?
C74A O3A 1.481(11) . ?
N1A O2A 1.226(9) . ?
N1A O1A 1.234(10) . ?
N3A C17A 1.3900 . ?
N3A C18A 1.3900 . ?
C17A C16A 1.3900 . ?
C17A C2C 1.473(10) . ?
C16A C15A 1.3900 . ?
C15A O1_2 1.361(9) . ?
C15A C14A 1.3900 . ?
C14A C18A 1.3900 . ?
C14A C13A 1.3900 . ?
C18A C10A 1.3900 . ?
C10A N1C 1.385(8) . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
N4A C26A 1.3900 . ?
N4A C27A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A C3C 1.448(9) . ?
C25A C24A 1.3900 . ?
C24A O1_3 1.365(7) . ?
C24A C23A 1.3900 . ?
C23A C27A 1.3900 . ?
C23A C22A 1.3900 . ?
C27A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A N2C 1.427(8) . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
N8A C62A 1.3900 . ?
N8A C63A 1.3900 . ?
C62A C61A 1.3900 . ?
C62A C8C 1.462(9) . ?
C61A C60A 1.3900 . ?
C60A O1_11 1.338(7) . ?
C60A C59A 1.3900 . ?
C59A C63A 1.3900 . ?
C59A C58A 1.3900 . ?
C63A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A N7C 1.410(10) . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
N9A C71A 1.3900 . ?
N9A C72A 1.3900 . ?
C71A C70A 1.3900 . ?
C70A C69A 1.3900 . ?
C69A O1_12 1.362(8) . ?
C69A C68A 1.3900 . ?
C68A C72A 1.3900 . ?
C68A C67A 1.3900 . ?
C72A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A N8C 1.402(8) . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C1B C2B 1.363(14) . ?
C1B C9B 1.411(12) . ?
C1B N4C 1.422(12) . ?
C2B C3B 1.373(15) . ?
C3B C4B 1.333(14) . ?
C4B C5B 1.387(14) . ?
C5B C9B 1.391(13) . ?
C5B C6B 1.430(14) . ?
C6B C7B 1.355(13) . ?
C6B O1_5 1.389(10) . ?
C7B C8B 1.414(12) . ?
C8B N1B 1.325(10) . ?
C8B C10B 1.491(13) . ?
C9B N1B 1.370(11) . ?
C10B C11B 1.333(12) . ?
C11B C12B 1.458(13) . ?
C12B C13B 1.375(12) . ?
C12B C20B 1.435(12) . ?
C13B C14B 1.351(13) . ?
C14B C15B 1.378(13) . ?
C15B C16B 1.441(12) . ?
C16B C20B 1.379(12) . ?
C16B C17B 1.408(13) . ?
C17B O1_6 1.337(11) . ?
C17B C18B 1.387(12) . ?
C18B C19B 1.393(12) . ?
C19B N2B 1.362(11) . ?
C19B C21B 1.483(12) . ?
C20B N2B 1.374(10) . ?
C21B C22B 1.310(13) . ?
C22B C23B 1.477(12) . ?
C23B C24B 1.375(12) . ?
C23B C31B 1.398(13) . ?
C24B C25B 1.378(13) . ?
C25B C26B 1.364(16) . ?
C26B C27B 1.430(14) . ?
C27B C31B 1.412(12) . ?
C27B C28B 1.456(15) . ?
C28B O1_7 1.321(10) . ?
C28B C29B 1.374(14) . ?
C29B C30B 1.430(12) . ?
C30B N3B 1.325(12) . ?
C30B C32B 1.437(13) . ?
C31B N3B 1.373(12) . ?
C32B C33B 1.340(11) . ?
C33B C34B 1.439(12) . ?
C34B C35B 1.349(12) . ?
C34B C42B 1.446(12) . ?
C35B C36B 1.401(13) . ?
C36B C37B 1.351(14) . ?
C37B C38B 1.459(14) . ?
C38B C39B 1.386(14) . ?
C38B C42B 1.407(12) . ?
C39B O1_8 1.360(10) . ?
C39B C40B 1.365(13) . ?
C40B C41B 1.406(12) . ?
C41B N4B 1.331(12) . ?
C41B C5C 1.503(15) . ?
C42B N4B 1.367(12) . ?
C1C O1C 1.254(10) . ?
C1C N1C 1.342(12) . ?
C2C O2C 1.241(12) . ?
C2C N2C 1.330(12) . ?
C3C O3C 1.233(11) . ?
C3C N3C 1.350(11) . ?
C4C O4C 1.228(11) . ?
C4C N4C 1.361(10) . ?
C5C O5C 1.209(11) . ?
C5C N5C 1.367(11) . ?
C6C O6C 1.238(10) . ?
C6C N6C 1.324(12) . ?
C7C O7C 1.237(10) . ?
C7C N7C 1.340(12) . ?
C8C O8C 1.228(11) . ?
C8C N8C 1.347(12) . ?
O1M C1M 1.4000(10) . ?
O2M C2M 1.3999(10) . ?
O3M C3M 1.91(4) . ?
O5M C5M 1.4001(11) . ?
O6M C6M 1.4001(10) . ?
O7M C7M 1.4001(10) . ?
O8M C8M 1.40(2) . ?
O4M C4M 1.4002(9) . ?
O1_1 C1_1 1.415(8) . ?
C1_1 C2_1 1.5100(10) . ?
C2_1 C4_1 1.5100(10) . ?
C2_1 C3_1 1.5101(10) . ?
O1_2 C1_2 1.426(9) . ?
C1_2 C2_2 1.5101(10) . ?
C2_2 C4_2 1.5100(10) . ?
C2_2 C3_2 1.5100(10) . ?
O1_3 C1_3 1.406(8) . ?
C1_3 C2_3 1.5100(10) . ?
C2_3 C4_3 1.5100(10) . ?
C2_3 C3_3 1.5100(10) . ?
O1_4 C1_4 1.411(8) . ?
C1_4 C2_4 1.5102(10) . ?
C2_4 C3_4 1.5099(10) . ?
C2_4 C4_4 1.5101(10) . ?
O1_5 C1_5 1.418(8) . ?
C1_5 C2_5 1.5102(10) . ?
C2_5 C4_5 1.5102(10) . ?
C2_5 C3_5 1.5103(10) . ?
O1_6 C1_6 1.424(8) . ?
C1_6 C2_6 1.5099(10) . ?
C2_6 C3'_6 1.5099(10) . ?
C2_6 C3_6 1.5100(10) . ?
C2_6 C4_6 1.5101(10) . ?
C4_6 C6_6 1.53(2) . ?
C3_6 C5_6 1.5100(10) . ?
C3'_6 C5'_6 1.5100(10) . ?
O1_7 C1_7 1.393(8) . ?
C1_7 C2_7 1.5101(10) . ?
C2_7 C3_7 1.5100(11) . ?
C2_7 C4_7 1.5101(10) . ?
C3_7 C5_7 1.5102(11) . ?
C4_7 C6_7 1.5101(10) . ?
O1_8 C1_8 1.412(8) . ?
C1_8 C2_8 1.5099(10) . ?
C2_8 C4_8 1.5101(10) . ?
C2_8 C3_8 1.5101(10) . ?
C3_8 C5_8 1.5100(10) . ?
C4_8 C6_8 1.5101(10) . ?
O1_9 C1_9 1.419(8) . ?
C1_9 C2_9 1.5100(10) . ?
C2_9 C3_9 1.5101(10) . ?
C2_9 C4_9 1.5100(10) . ?
O1_10 C1_10 1.411(9) . ?
C1_10 C2_10 1.5100(10) . ?
C2_10 C3_10 1.5101(10) . ?
C2_10 C4_10 1.5101(10) . ?
O1_11 C1_11 1.409(8) . ?
C1_11 C2_11 1.5101(10) . ?
C2_11 C3_11 1.5100(10) . ?
C2_11 C4_11 1.5100(10) . ?
O1_12 C1_12 1.406(8) . ?
C1_12 C2_12 1.5100(10) . ?
C2_12 C3_12 1.5099(10) . ?
C2_12 C4_12 1.5101(10) . ?
O1_13 C1_13 1.419(10) . ?
C1_13 C2_13 1.5100(10) . ?
C2_13 C4_13 1.5100(11) . ?
C2_13 C3_13 1.5100(10) . ?
O1_14 C1_14 1.419(10) . ?
C1_14 C2_14 1.5101(11) . ?
C2_14 C4_14 1.5100(10) . ?
C2_14 C3_14 1.5100(10) . ?
O1_15 C1_15 1.418(9) . ?
C1_15 C2_15 1.5101(10) . ?
C2_15 C4_15 1.5100(10) . ?
C2_15 C3_15 1.5102(10) . ?
O1_16 C1_16 1.414(9) . ?
C1_16 C2_16 1.5101(10) . ?
C2_16 C4_16 1.5101(11) . ?
C2_16 C3_16 1.5101(10) . ?
O1_17 C1_17 1.415(8) . ?
C1_17 C2_17 1.5102(10) . ?
C2_17 C4_17 1.5102(10) . ?
C2_17 C3_17 1.5102(10) . ?
O1_18 C1_18 1.435(9) . ?
C1_18 C2_18 1.5102(10) . ?
C2_18 C3_18 1.5101(10) . ?
C2_18 C4_18 1.5102(10) . ?
C3_18 C5_18 1.47(3) . ?
C4_18 C6_18 1.5101(10) . ?
O1_19 C1_19 1.420(10) . ?
C1_19 C2_19 1.5101(10) . ?
C2_19 C3_19 1.5100(7) . ?
C2_19 C4_19 1.5100(7) . ?
C3_19 C5_19 1.5099(10) . ?
C4_19 C6_19 1.5100(11) . ?
O1_20 C1_20 1.419(9) . ?
C1_20 C2_20 1.5101(10) . ?
C2_20 C3_20 1.5099(10) . ?
C2_20 C4_20 1.5103(10) . ?
C3_20 C5_20 1.464(16) . ?
C4_20 C6_20 1.582(17) . ?
O1_21 C1_21 1.408(9) . ?
C1_21 C2_21 1.5101(10) . ?
C2_21 C3_21 1.5101(10) . ?
C2_21 C4_21 1.5100(11) . ?
O1_22 C1_22 1.420(9) . ?
C1_22 C2_22 1.5100(10) . ?
C2_22 C4_22 1.5100(10) . ?
C2_22 C3_22 1.5101(10) . ?
O1_23 C1_23 1.419(8) . ?
C1_23 C2_23 1.5100(10) . ?
C2_23 C4_23 1.5100(10) . ?
C2_23 C3_23 1.5101(10) . ?
O1_24 C1_24 1.414(10) . ?
C1_24 C2_24 1.5101(11) . ?
C2_24 C3_24 1.5100(10) . ?
C2_24 C4_24 1.5100(11) . ?

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
C2D C1D C9D 124.4(11) . . ?
C2D C1D N1D 114.3(11) . . ?
C9D C1D N1D 121.2(11) . . ?
C3D C2D C1D 118.3(13) . . ?
C4D C3D C2D 121.5(13) . . ?
C3D C4D C5D 121.8(11) . . ?
C6D C5D C4D 124.8(12) . . ?
C6D C5D C9D 117.0(13) . . ?
C4D C5D C9D 118.1(12) . . ?
O1_13 C6D C5D 115.0(16) . . ?
O1_13 C6D C7D 122.2(16) . . ?
C5D C6D C7D 122.7(12) . . ?
C8D C7D C6D 112.4(14) . . ?
N2D C8D C7D 129.5(14) . . ?
N2D C8D C1F 115.6(18) . . ?
C7D C8D C1F 114.9(19) . . ?
N2D C9D C1D 122.7(11) . . ?
N2D C9D C5D 121.7(12) . . ?
C1D C9D C5D 115.6(12) . . ?
C11D C10D C18D 120.0 . . ?
C11D C10D N1F 132.7(9) . . ?
C18D C10D N1F 106.6(10) . . ?
C12D C11D C10D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C18D C14D C13D 120.0 . . ?
N3D C18D C14D 120.0 . . ?
N3D C18D C10D 120.0 . . ?
C14D C18D C10D 120.0 . . ?
C17D N3D C18D 120.0 . . ?
N3D C17D C16D 120.0 . . ?
N3D C17D C2F 117.7(8) . . ?
C16D C17D C2F 122.2(8) . . ?
C15D C16D C17D 120.0 . . ?
C16D C15D C14D 120.0 . . ?
C16D C15D O1_14 110.7(10) . . ?
C14D C15D O1_14 129.3(10) . . ?
N2F C19D C20D 131.9(13) . . ?
N2F C19D C27D 114.0(14) . . ?
C20D C19D C27D 114.0(16) . . ?
C21D C20D C19D 122.0(15) . . ?
C22D C21D C20D 125.4(19) . . ?
C21D C22D C23D 120.3(18) . . ?
C24D C23D C27D 118.6(13) . . ?
C24D C23D C22D 125.5(16) . . ?
C27D C23D C22D 115.8(13) . . ?
O1_15 C24D C23D 116.7(12) . . ?
O1_15 C24D C25D 124.7(11) . . ?
C23D C24D C25D 118.6(12) . . ?
C26D C25D C24D 118.4(11) . . ?
N4D C26D C25D 125.0(12) . . ?
N4D C26D C3F 116.9(11) . . ?
C25D C26D C3F 117.9(10) . . ?
N4D C27D C23D 121.9(11) . . ?
N4D C27D C19D 116.0(14) . . ?
C23D C27D C19D 122.0(14) . . ?
C29D C28D C36D 120.0 . . ?
C29D C28D N3F 125.5(5) . . ?
C36D C28D N3F 114.1(5) . . ?
C30D C29D C28D 120.0 . . ?
C29D C30D C31D 120.0 . . ?
C32D C31D C30D 120.0 . . ?
C31D C32D C36D 120.0 . . ?
N5D C36D C32D 120.0 . . ?
N5D C36D C28D 120.0 . . ?
C32D C36D C28D 120.0 . . ?
C36D N5D C35D 120.0 . . ?
N5D C35D C34D 120.0 . . ?
N5D C35D C4F 116.1(7) . . ?
C34D C35D C4F 123.8(7) . . ?
C33D C34D C35D 120.0 . . ?
O1_16 C33D C34D 120.8(6) . . ?
O1_16 C33D C32D 119.0(6) . . ?
C34D C33D C32D 120.0 . . ?
N5F C37D C45D 115.3(9) . . ?
N5F C37D C38D 124.8(11) . . ?
C45D C37D C38D 119.8(10) . . ?
C39D C38D C37D 119.3(12) . . ?
C38D C39D C40D 123.3(13) . . ?
C39D C40D C41D 116.5(12) . . ?
C42D C41D C45D 117.3(16) . . ?
C42D C41D C40D 121.4(14) . . ?
C45D C41D C40D 121.2(15) . . ?
C43D C42D O1_21 118(2) . . ?
C43D C42D C41D 120.8(15) . . ?
O1_21 C42D C41D 120.8(17) . . ?
C42D C43D C44D 121.4(16) . . ?
N6D C44D C43D 117.5(13) . . ?
N6D C44D C6F 118.5(14) . . ?
C43D C44D C6F 123.7(16) . . ?
N6D C45D C41D 122.0(13) . . ?
N6D C45D C37D 118.2(10) . . ?
C41D C45D C37D 119.6(12) . . ?
C56D C55D N7F 126.4(9) . . ?
C56D C55D C63D 120.0(9) . . ?
N7F C55D C63D 113.6(11) . . ?
C55D C56D C57D 120.9(10) . . ?
C56D C57D C58D 118.5(12) . . ?
C59D C58D C57D 123.1(10) . . ?
C58D C59D C60D 126.5(9) . . ?
C58D C59D C63D 119.0(10) . . ?
C60D C59D C63D 114.2(11) . . ?
C61D C60D O1_23 124.0(9) . . ?
C61D C60D C59D 122.5(9) . . ?
O1_23 C60D C59D 113.4(10) . . ?
C60D C61D C62D 118.5(10) . . ?
N8D C62D C61D 122.5(11) . . ?
N8D C62D C8F 116.8(10) . . ?
C61D C62D C8F 120.5(11) . . ?
N8D C63D C59D 125.4(10) . . ?
N8D C63D C55D 116.3(9) . . ?
C59D C63D C55D 118.2(12) . . ?
N8F C64D C65D 122.1(7) . . ?
N8F C64D C72D 117.6(7) . . ?
C65D C64D C72D 120.0 . . ?
C64D C65D C66D 120.0 . . ?
C67D C66D C65D 120.0 . . ?
C68D C67D C66D 120.0 . . ?
C67D C68D C72D 120.0 . . ?
N9D C72D C68D 120.0 . . ?
N9D C72D C64D 120.0 . . ?
C68D C72D C64D 120.0 . . ?
C71D N9D C72D 120.0 . . ?
N9D C71D C70D 120.0 . . ?
N9D C71D C73D 117.5(8) . . ?
C70D C71D C73D 122.4(8) . . ?
C71D C70D C69D 120.0 . . ?
O1_24 C69D C70D 118.8(9) . . ?
O1_24 C69D C68D 121.2(9) . . ?
C70D C69D C68D 120.0 . . ?
O4D C73D O3D 131(3) . . ?
O4D C73D C71D 117.0(17) . . ?
O3D C73D C71D 111.8(18) . . ?
O1D N1D O2D 123.0(11) . . ?
O1D N1D C1D 117.0(12) . . ?
O2D N1D C1D 119.9(12) . . ?
C8D N2D C9D 116.7(11) . . ?
C26D N4D C27D 117.4(11) . . ?
C44D N6D C45D 120.4(11) . . ?
N7D C53D C52D 120.0 . . ?
N7D C53D C7F 116.8(7) . . ?
C52D C53D C7F 122.7(7) . . ?
C51D C52D C53D 120.0 . . ?
C52D C51D C50D 120.0 . . ?
C52D C51D O1_22 114.1(7) . . ?
C50D C51D O1_22 125.2(7) . . ?
C54D C50D C51D 120.0 . . ?
C54D C50D C49D 120.0 . . ?
C51D C50D C49D 120.0 . . ?
C46D C54D C50D 120.0 . . ?
C46D C54D N7D 120.0 . . ?
C50D C54D N7D 120.0 . . ?
N6F C46D C47D 126.6(7) . . ?
N6F C46D C54D 112.3(7) . . ?
C47D C46D C54D 120.0 . . ?
C46D C47D C48D 120.0 . . ?
C49D C48D C47D 120.0 . . ?
C48D C49D C50D 120.0 . . ?
C62D N8D C63D 116.3(9) . . ?
C73D O3D C74D 110.8(16) . . ?
C2E C1E N4F 127.6(11) . . ?
C2E C1E C9E 120.7(11) . . ?
N4F C1E C9E 111.6(8) . . ?
C1E C2E C3E 121.6(11) . . ?
C4E C3E C2E 122.0(10) . . ?
C3E C4E C5E 120.2(11) . . ?
C6E C5E C9E 119.0(9) . . ?
C6E C5E C4E 123.7(10) . . ?
C9E C5E C4E 117.3(11) . . ?
C5E C6E C7E 117.7(10) . . ?
C5E C6E O1_17 118.3(9) . . ?
C7E C6E O1_17 124.0(10) . . ?
C6E C7E C8E 120.5(10) . . ?
N1E C8E C7E 122.2(8) . . ?
N1E C8E C10E 120.0(9) . . ?
C7E C8E C10E 117.6(10) . . ?
N1E C9E C5E 122.9(10) . . ?
N1E C9E C1E 119.4(10) . . ?
C5E C9E C1E 117.7(9) . . ?
C11E C10E C8E 122.6(10) . . ?
C10E C11E C12E 122.5(9) . . ?
C13E C12E C20E 120.4(8) . . ?
C13E C12E C11E 123.3(9) . . ?
C20E C12E C11E 116.2(9) . . ?
C12E C13E C14E 121.1(10) . . ?
C15E C14E C13E 120.3(10) . . ?
C16E C15E C14E 121.8(9) . . ?
C15E C16E C17E 127.1(10) . . ?
C15E C16E C20E 120.5(11) . . ?
C17E C16E C20E 112.0(11) . . ?
C18E C17E O1_18 125.5(11) . . ?
C18E C17E C16E 123.2(10) . . ?
O1_18 C17E C16E 110.9(11) . . ?
C17E C18E C19E 118.4(12) . . ?
N2E C19E C18E 125.5(12) . . ?
N2E C19E C21E 116.0(9) . . ?
C18E C19E C21E 118.5(11) . . ?
N2E C20E C12E 119.3(8) . . ?
N2E C20E C16E 124.8(10) . . ?
C12E C20E C16E 115.6(10) . . ?
C22E C21E C19E 125.4(10) . . ?
C21E C22E C23E 123.6(10) . . ?
C24E C23E C31E 119.6(12) . . ?
C24E C23E C22E 122.0(11) . . ?
C31E C23E C22E 117.7(10) . . ?
C23E C24E C25E 120.8(12) . . ?
C26E C25E C24E 119.8(14) . . ?
C25E C26E C27E 120.0(15) . . ?
C31E C27E C28E 117.8(11) . . ?
C31E C27E C26E 119.7(12) . . ?
C28E C27E C26E 122.5(14) . . ?
C29E C28E O1_19 126.4(14) . . ?
C29E C28E C27E 119.8(14) . . ?
O1_19 C28E C27E 113.6(12) . . ?
C28E C29E C30E 120.2(12) . . ?
N3E C30E C29E 119.1(11) . . ?
N3E C30E C32E 121.1(10) . . ?
C29E C30E C32E 119.1(10) . . ?
N3E C31E C27E 121.1(11) . . ?
N3E C31E C23E 120.3(11) . . ?
C27E C31E C23E 118.4(11) . . ?
C33E C32E C30E 122.8(9) . . ?
C32E C33E C34E 126.2(9) . . ?
C35E C34E C33E 124.4(10) . . ?
C35E C34E C42E 116.2(10) . . ?
C33E C34E C42E 119.3(8) . . ?
C36E C35E C34E 124.0(11) . . ?
C37E C36E C35E 120.2(10) . . ?
C36E C37E C38E 119.9(10) . . ?
C39E C38E C42E 117.9(9) . . ?
C39E C38E C37E 123.3(11) . . ?
C42E C38E C37E 118.8(10) . . ?
C38E C39E C40E 121.9(11) . . ?
C38E C39E O1_20 117.3(10) . . ?
C40E C39E O1_20 120.6(11) . . ?
C41E C40E C39E 114.3(11) . . ?
C40E C41E N4E 128.3(9) . . ?
C40E C41E C5F 119.8(10) . . ?
N4E C41E C5F 111.9(10) . . ?
C38E C42E N4E 124.0(9) . . ?
C38E C42E C34E 120.7(8) . . ?
N4E C42E C34E 115.2(8) . . ?
C9E N1E C8E 117.5(9) . . ?
C19E N2E C20E 115.6(8) . . ?
C30E N3E C31E 121.1(10) . . ?
C41E N4E C42E 112.8(8) . . ?
O1F C1F N1F 123(2) . . ?
O1F C1F C8D 127(2) . . ?
N1F C1F C8D 109.9(19) . . ?
O2F C2F N2F 123(2) . . ?
O2F C2F C17D 125.8(14) . . ?
N2F C2F C17D 111.0(16) . . ?
O3F C3F N3F 125.8(12) . . ?
O3F C3F C26D 124.5(12) . . ?
N3F C3F C26D 109.7(10) . . ?
O4F C4F N4F 126.8(11) . . ?
O4F C4F C35D 115.4(12) . . ?
N4F C4F C35D 117.8(11) . . ?
O5F C5F N5F 125.9(10) . . ?
O5F C5F C41E 122.4(12) . . ?
N5F C5F C41E 111.6(10) . . ?
O6F C6F N6F 127.0(18) . . ?
O6F C6F C44D 123(2) . . ?
N6F C6F C44D 109.9(15) . . ?
O7F C7F N7F 126.7(13) . . ?
O7F C7F C53D 123.9(9) . . ?
N7F C7F C53D 109.5(13) . . ?
O8F C8F N8F 120.6(13) . . ?
O8F C8F C62D 122.2(12) . . ?
N8F C8F C62D 117.2(13) . . ?
C10D N1F C1F 118.5(16) . . ?
C19D N2F C2F 126.0(15) . . ?
C3F N3F C28D 127.7(9) . . ?
C4F N4F C1E 126.4(9) . . ?
C5F N5F C37D 131.0(9) . . ?
C6F N6F C46D 127.4(13) . . ?
C7F N7F C55D 128.2(12) . . ?
C64D N8F C8F 135.3(13) . . ?
C2A C1A C9A 121.8(10) . . ?
C2A C1A N1A 116.0(8) . . ?
C9A C1A N1A 122.1(9) . . ?
C3A C2A C1A 120.6(9) . . ?
C2A C3A C4A 120.9(10) . . ?
C3A C4A C5A 117.6(11) . . ?
C9A C5A C4A 122.7(9) . . ?
C9A C5A C6A 119.2(9) . . ?
C4A C5A C6A 118.1(11) . . ?
O1_1 C6A C7A 126.1(8) . . ?
O1_1 C6A C5A 116.1(9) . . ?
C7A C6A C5A 117.8(10) . . ?
C8A C7A C6A 118.2(8) . . ?
C7A C8A N2A 128.0(9) . . ?
C7A C8A C1C 121.4(8) . . ?
N2A C8A C1C 110.3(9) . . ?
N2A C9A C5A 122.1(8) . . ?
N2A C9A C1A 121.6(9) . . ?
C5A C9A C1A 116.3(8) . . ?
C29A C28A C36A 121.8(7) . . ?
C29A C28A N3C 124.3(8) . . ?
C36A C28A N3C 113.8(8) . . ?
C28A C29A C30A 118.5(9) . . ?
C31A C30A C29A 121.3(10) . . ?
C30A C31A C32A 121.3(8) . . ?
C33A C32A C31A 124.5(8) . . ?
C33A C32A C36A 117.4(10) . . ?
C31A C32A C36A 118.1(9) . . ?
C32A C33A O1_4 117.5(10) . . ?
C32A C33A C34A 120.9(7) . . ?
O1_4 C33A C34A 121.6(10) . . ?
C33A C34A C35A 115.9(10) . . ?
N5A C35A C34A 126.0(11) . . ?
N5A C35A C4C 118.5(8) . . ?
C34A C35A C4C 115.4(9) . . ?
N5A C36A C28A 119.2(7) . . ?
N5A C36A C32A 121.9(9) . . ?
C28A C36A C32A 118.7(9) . . ?
C38A C37A N5C 124.2(9) . . ?
C38A C37A C45A 121.3(10) . . ?
N5C C37A C45A 114.5(9) . . ?
C37A C38A C39A 118.9(9) . . ?
C40A C39A C38A 122.5(10) . . ?
C39A C40A C41A 119.4(11) . . ?
C42A C41A C40A 126.0(11) . . ?
C42A C41A C45A 116.6(10) . . ?
C40A C41A C45A 117.4(9) . . ?
C43A C42A O1_9 125.4(9) . . ?
C43A C42A C41A 121.3(10) . . ?
O1_9 C42A C41A 113.3(10) . . ?
C42A C43A C44A 118.0(9) . . ?
N6A C44A C43A 126.1(10) . . ?
N6A C44A C6C 115.0(8) . . ?
C43A C44A C6C 118.8(8) . . ?
N6A C45A C37A 117.9(9) . . ?
N6A C45A C41A 121.5(8) . . ?
C37A C45A C41A 120.5(10) . . ?
N6C C46A C47A 128.4(10) . . ?
N6C C46A C54A 113.3(8) . . ?
C47A C46A C54A 118.3(10) . . ?
C48A C47A C46A 121.1(10) . . ?
C47A C48A C49A 123.3(10) . . ?
C50A C49A C48A 117.5(11) . . ?
C49A C50A C54A 123.9(10) . . ?
C49A C50A C51A 122.9(11) . . ?
C54A C50A C51A 113.0(9) . . ?
C52A C51A O1_10 127.7(11) . . ?
C52A C51A C50A 119.0(11) . . ?
O1_10 C51A C50A 113.3(9) . . ?
C51A C52A C53A 121.1(10) . . ?
N7A C53A C52A 122.5(7) . . ?
N7A C53A C7C 118.3(9) . . ?
C52A C53A C7C 119.2(9) . . ?
N7A C54A C50A 125.9(9) . . ?
N7A C54A C46A 118.4(10) . . ?
C50A C54A C46A 115.7(8) . . ?
O4A C73A O3A 125.4(10) . . ?
O4A C73A C71A 119.6(11) . . ?
O3A C73A C71A 115.0(11) . . ?
O2A N1A O1A 118.5(9) . . ?
O2A N1A C1A 119.8(8) . . ?
O1A N1A C1A 121.7(7) . . ?
C8A N2A C9A 114.5(8) . . ?
C16A C17A N3A 120.0 . . ?
C16A C17A C2C 126.6(6) . . ?
N3A C17A C2C 112.9(6) . . ?
C17A C16A C15A 120.0 . . ?
O1_2 C15A C14A 120.9(4) . . ?
O1_2 C15A C16A 119.1(4) . . ?
C14A C15A C16A 120.0 . . ?
C15A C14A C18A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C18A C14A C13A 120.0 . . ?
C10A C18A C14A 120.0 . . ?
C10A C18A N3A 120.0 . . ?
C14A C18A N3A 120.0 . . ?
N1C C10A C18A 113.5(4) . . ?
N1C C10A C11A 126.2(4) . . ?
C18A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C25A C26A N4A 120.0 . . ?
C25A C26A C3C 125.1(5) . . ?
N4A C26A C3C 114.8(5) . . ?
C26A C25A C24A 120.0 . . ?
O1_3 C24A C23A 120.3(4) . . ?
O1_3 C24A C25A 119.5(4) . . ?
C23A C24A C25A 120.0 . . ?
C24A C23A C27A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C27A C23A C22A 120.0 . . ?
C23A C27A C19A 120.0 . . ?
C23A C27A N4A 120.0 . . ?
C19A C27A N4A 120.0 . . ?
C20A C19A C27A 120.0 . . ?
C20A C19A N2C 126.4(4) . . ?
C27A C19A N2C 112.9(4) . . ?
C21A C20A C19A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C35A N5A C36A 117.7(7) . . ?
C44A N6A C45A 116.0(8) . . ?
C54A N7A C53A 118.2(8) . . ?
N8A C62A C61A 120.0 . . ?
N8A C62A C8C 114.0(5) . . ?
C61A C62A C8C 125.5(5) . . ?
C62A C61A C60A 120.0 . . ?
O1_11 C60A C61A 121.0(3) . . ?
O1_11 C60A C59A 118.6(3) . . ?
C61A C60A C59A 120.0 . . ?
C63A C59A C60A 120.0 . . ?
C63A C59A C58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C59A C63A C55A 120.0 . . ?
C59A C63A N8A 120.0 . . ?
C55A C63A N8A 120.0 . . ?
C56A C55A C63A 120.0 . . ?
C56A C55A N7C 125.7(4) . . ?
C63A C55A N7C 113.0(4) . . ?
C57A C56A C55A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C70A C71A N9A 120.0 . . ?
C70A C71A C73A 124.7(6) . . ?
N9A C71A C73A 115.1(6) . . ?
C71A C70A C69A 120.0 . . ?
O1_12 C69A C68A 120.2(4) . . ?
O1_12 C69A C70A 119.4(4) . . ?
C68A C69A C70A 120.0 . . ?
C72A C68A C69A 120.0 . . ?
C72A C68A C67A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C68A C72A C64A 120.0 . . ?
C68A C72A N9A 120.0 . . ?
C64A C72A N9A 120.0 . . ?
C65A C64A C72A 120.0 . . ?
C65A C64A N8C 125.1(4) . . ?
C72A C64A N8C 114.5(4) . . ?
C64A C65A C66A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C73A O3A C74A 116.7(9) . . ?
C2B C1B C9B 119.2(9) . . ?
C2B C1B N4C 125.1(8) . . ?
C9B C1B N4C 115.4(9) . . ?
C1B C2B C3B 122.1(9) . . ?
C4B C3B C2B 118.0(11) . . ?
C3B C4B C5B 123.3(10) . . ?
C4B C5B C9B 118.6(9) . . ?
C4B C5B C6B 126.1(9) . . ?
C9B C5B C6B 115.1(9) . . ?
C7B C6B O1_5 124.1(8) . . ?
C7B C6B C5B 122.5(8) . . ?
O1_5 C6B C5B 113.4(9) . . ?
C6B C7B C8B 116.5(8) . . ?
N1B C8B C7B 124.5(9) . . ?
N1B C8B C10B 117.5(7) . . ?
C7B C8B C10B 117.9(7) . . ?
N1B C9B C5B 124.2(7) . . ?
N1B C9B C1B 117.6(8) . . ?
C5B C9B C1B 118.1(9) . . ?
C11B C10B C8B 125.7(7) . . ?
C10B C11B C12B 125.8(8) . . ?
C13B C12B C20B 117.3(9) . . ?
C13B C12B C11B 122.4(7) . . ?
C20B C12B C11B 120.3(7) . . ?
C14B C13B C12B 121.9(8) . . ?
C13B C14B C15B 123.4(8) . . ?
C14B C15B C16B 116.3(9) . . ?
C20B C16B C17B 120.0(8) . . ?
C20B C16B C15B 120.3(8) . . ?
C17B C16B C15B 119.5(9) . . ?
O1_6 C17B C18B 124.4(8) . . ?
O1_6 C17B C16B 118.3(8) . . ?
C18B C17B C16B 117.3(9) . . ?
C17B C18B C19B 119.9(8) . . ?
N2B C19B C18B 123.5(7) . . ?
N2B C19B C21B 116.8(9) . . ?
C18B C19B C21B 119.2(7) . . ?
N2B C20B C16B 123.3(7) . . ?
N2B C20B C12B 116.2(8) . . ?
C16B C20B C12B 120.5(7) . . ?
C22B C21B C19B 127.3(8) . . ?
C21B C22B C23B 127.5(8) . . ?
C24B C23B C31B 118.7(8) . . ?
C24B C23B C22B 120.7(10) . . ?
C31B C23B C22B 120.5(7) . . ?
C23B C24B C25B 123.2(11) . . ?
C26B C25B C24B 119.7(9) . . ?
C25B C26B C27B 119.1(9) . . ?
C31B C27B C26B 120.1(11) . . ?
C31B C27B C28B 117.2(8) . . ?
C26B C27B C28B 122.6(9) . . ?
O1_7 C28B C29B 124.2(11) . . ?
O1_7 C28B C27B 116.4(8) . . ?
C29B C28B C27B 118.7(7) . . ?
C28B C29B C30B 119.3(10) . . ?
N3B C30B C29B 122.2(8) . . ?
N3B C30B C32B 118.8(7) . . ?
C29B C30B C32B 118.8(10) . . ?
N3B C31B C23B 119.0(7) . . ?
N3B C31B C27B 121.9(10) . . ?
C23B C31B C27B 119.0(8) . . ?
C33B C32B C30B 126.4(9) . . ?
C32B C33B C34B 128.0(9) . . ?
C35B C34B C33B 123.8(8) . . ?
C35B C34B C42B 116.8(8) . . ?
C33B C34B C42B 119.4(9) . . ?
C34B C35B C36B 123.2(9) . . ?
C37B C36B C35B 120.9(11) . . ?
C36B C37B C38B 119.9(9) . . ?
C39B C38B C42B 119.3(10) . . ?
C39B C38B C37B 123.8(8) . . ?
C42B C38B C37B 116.9(9) . . ?
O1_8 C39B C40B 125.0(8) . . ?
O1_8 C39B C38B 116.0(10) . . ?
C40B C39B C38B 119.0(7) . . ?
C39B C40B C41B 119.1(8) . . ?
N4B C41B C40B 123.2(10) . . ?
N4B C41B C5C 117.8(8) . . ?
C40B C41B C5C 118.9(9) . . ?
N4B C42B C38B 121.6(8) . . ?
N4B C42B C34B 116.4(7) . . ?
C38B C42B C34B 122.0(10) . . ?
C8B N1B C9B 117.1(7) . . ?
C19B N2B C20B 116.0(8) . . ?
C30B N3B C31B 119.9(7) . . ?
C41B N4B C42B 117.6(7) . . ?
O1C C1C N1C 124.7(9) . . ?
O1C C1C C8A 118.6(10) . . ?
N1C C1C C8A 116.6(8) . . ?
O2C C2C N2C 126.7(9) . . ?
O2C C2C C17A 118.3(10) . . ?
N2C C2C C17A 115.0(8) . . ?
O3C C3C N3C 124.6(7) . . ?
O3C C3C C26A 120.2(7) . . ?
N3C C3C C26A 115.2(9) . . ?
O4C C4C N4C 123.5(10) . . ?
O4C C4C C35A 122.2(8) . . ?
N4C C4C C35A 114.2(9) . . ?
O5C C5C N5C 124.2(10) . . ?
O5C C5C C41B 123.5(8) . . ?
N5C C5C C41B 112.3(9) . . ?
O6C C6C N6C 125.0(10) . . ?
O6C C6C C44A 120.6(9) . . ?
N6C C6C C44A 114.0(8) . . ?
O7C C7C N7C 124.7(7) . . ?
O7C C7C C53A 122.1(9) . . ?
N7C C7C C53A 113.2(8) . . ?
O8C C8C N8C 123.7(8) . . ?
O8C C8C C62A 120.0(10) . . ?
N8C C8C C62A 116.2(8) . . ?
C1C N1C C10A 128.4(7) . . ?
C2C N2C C19A 130.1(7) . . ?
C3C N3C C28A 128.6(8) . . ?
C4C N4C C1B 129.7(9) . . ?
C5C N5C C37A 131.1(9) . . ?
C6C N6C C46A 128.7(8) . . ?
C7C N7C C55A 129.7(6) . . ?
C8C N8C C64A 132.3(7) . . ?
C6A O1_1 C1_1 119.2(7) . . ?
O1_1 C1_1 C2_1 109.1(8) . . ?
C1_1 C2_1 C4_1 108.9(11) . . ?
C1_1 C2_1 C3_1 113.8(11) . . ?
C4_1 C2_1 C3_1 111.2(10) . . ?
C15A O1_2 C1_2 121.2(8) . . ?
O1_2 C1_2 C2_2 107.9(11) . . ?
C4_2 C2_2 C3_2 112.0(12) . . ?
C4_2 C2_2 C1_2 108.9(16) . . ?
C3_2 C2_2 C1_2 115.7(16) . . ?
C24A O1_3 C1_3 119.9(6) . . ?
O1_3 C1_3 C2_3 110.2(7) . . ?
C1_3 C2_3 C4_3 107.7(11) . . ?
C1_3 C2_3 C3_3 112.4(9) . . ?
C4_3 C2_3 C3_3 112.3(10) . . ?
C33A O1_4 C1_4 118.5(8) . . ?
O1_4 C1_4 C2_4 107.1(7) . . ?
C3_4 C2_4 C4_4 111.8(9) . . ?
C3_4 C2_4 C1_4 108.1(11) . . ?
C4_4 C2_4 C1_4 111.2(10) . . ?
C6B O1_5 C1_5 118.5(7) . . ?
O1_5 C1_5 C2_5 108.5(6) . . ?
C1_5 C2_5 C4_5 111.0(8) . . ?
C1_5 C2_5 C3_5 110.8(7) . . ?
C4_5 C2_5 C3_5 112.2(7) . . ?
C17B O1_6 C1_6 118.7(6) . . ?
O1_6 C1_6 C2_6 109.5(7) . . ?
C3'_6 C2_6 C1_6 114.2(9) . . ?
C1_6 C2_6 C3_6 128.0(10) . . ?
C3'_6 C2_6 C4_6 114.2(11) . . ?
C1_6 C2_6 C4_6 112.5(8) . . ?
C3_6 C2_6 C4_6 111.7(9) . . ?
C2_6 C4_6 C6_6 116.5(12) . . ?
C5_6 C3_6 C2_6 124.0(16) . . ?
C2_6 C3'_6 C5'_6 112.4(15) . . ?
C28B O1_7 C1_7 119.8(8) . . ?
O1_7 C1_7 C2_7 118.5(10) . . ?
C3_7 C2_7 C4_7 109.0(11) . . ?
C3_7 C2_7 C1_7 113.0(13) . . ?
C4_7 C2_7 C1_7 117.7(14) . . ?
C2_7 C3_7 C5_7 116.0(12) . . ?
C6_7 C4_7 C2_7 118.82(12) . . ?
C39B O1_8 C1_8 118.4(8) . . ?
O1_8 C1_8 C2_8 114.1(9) . . ?
C1_8 C2_8 C4_8 106.8(12) . . ?
C1_8 C2_8 C3_8 111.2(14) . . ?
C4_8 C2_8 C3_8 113.9(11) . . ?
C5_8 C3_8 C2_8 124.6(15) . . ?
C6_8 C4_8 C2_8 127.1(18) . . ?
C42A O1_9 C1_9 116.7(7) . . ?
O1_9 C1_9 C2_9 110.9(7) . . ?
C3_9 C2_9 C1_9 110.1(10) . . ?
C3_9 C2_9 C4_9 112.4(8) . . ?
C1_9 C2_9 C4_9 110.7(9) . . ?
C51A O1_10 C1_10 116.1(9) . . ?
O1_10 C1_10 C2_10 107.4(11) . . ?
C1_10 C2_10 C3_10 108.5(14) . . ?
C1_10 C2_10 C4_10 109.6(17) . . ?
C3_10 C2_10 C4_10 111.4(11) . . ?
C60A O1_11 C1_11 120.4(6) . . ?
O1_11 C1_11 C2_11 107.4(7) . . ?
C3_11 C2_11 C4_11 111.4(10) . . ?
C3_11 C2_11 C1_11 114.4(12) . . ?
C4_11 C2_11 C1_11 108.1(9) . . ?
C69A O1_12 C1_12 123.1(7) . . ?
O1_12 C1_12 C2_12 111.2(9) . . ?
C3_12 C2_12 C1_12 116.4(14) . . ?
C3_12 C2_12 C4_12 111.8(10) . . ?
C1_12 C2_12 C4_12 110.5(11) . . ?
C6D O1_13 C1_13 113.1(13) . . ?
O1_13 C1_13 C2_13 105.0(13) . . ?
C4_13 C2_13 C3_13 110.9(12) . . ?
C4_13 C2_13 C1_13 110(2) . . ?
C3_13 C2_13 C1_13 101.3(18) . . ?
C1_14 O1_14 C15D 124.6(18) . . ?
O1_14 C1_14 C2_14 113(2) . . ?
C4_14 C2_14 C3_14 112.4(13) . . ?
C4_14 C2_14 C1_14 112(2) . . ?
C3_14 C2_14 C1_14 97(3) . . ?
C24D O1_15 C1_15 117.5(9) . . ?
O1_15 C1_15 C2_15 108.2(9) . . ?
C4_15 C2_15 C1_15 110.1(11) . . ?
C4_15 C2_15 C3_15 110.7(10) . . ?
C1_15 C2_15 C3_15 111.1(12) . . ?
C33D O1_16 C1_16 118.5(10) . . ?
O1_16 C1_16 C2_16 110.0(13) . . ?
C4_16 C2_16 C3_16 110.6(12) . . ?
C4_16 C2_16 C1_16 112(2) . . ?
C3_16 C2_16 C1_16 117.2(18) . . ?
C6E O1_17 C1_17 117.8(7) . . ?
O1_17 C1_17 C2_17 106.8(7) . . ?
C4_17 C2_17 C1_17 108.1(7) . . ?
C4_17 C2_17 C3_17 112.7(7) . . ?
C1_17 C2_17 C3_17 112.7(8) . . ?
C17E O1_18 C1_18 116.0(9) . . ?
O1_18 C1_18 C2_18 106.1(9) . . ?
C3_18 C2_18 C4_18 111.1(10) . . ?
C3_18 C2_18 C1_18 113.1(13) . . ?
C4_18 C2_18 C1_18 115.8(11) . . ?
C5_18 C3_18 C2_18 113.9(17) . . ?
C6_18 C4_18 C2_18 117(2) . . ?
C28E O1_19 C1_19 118.7(11) . . ?
O1_19 C1_19 C2_19 116.2(13) . . ?
C3_19 C2_19 C4_19 113.0(11) . . ?
C3_19 C2_19 C1_19 134.7(13) . . ?
C4_19 C2_19 C1_19 104.9(15) . . ?
C5_19 C3_19 C2_19 114.3(11) . . ?
C2_19 C4_19 C6_19 114.5(11) . . ?
C1_20 O1_20 C39E 117.3(10) . . ?
O1_20 C1_20 C2_20 117.2(12) . . ?
C3_20 C2_20 C1_20 91.5(15) . . ?
C3_20 C2_20 C4_20 110.5(11) . . ?
C1_20 C2_20 C4_20 132.0(13) . . ?
C5_20 C3_20 C2_20 151(2) . . ?
C2_20 C4_20 C6_20 111.3(13) . . ?
C42D O1_21 C1_21 117.3(15) . . ?
O1_21 C1_21 C2_21 100.8(14) . . ?
C3_21 C2_21 C1_21 100(2) . . ?
C3_21 C2_21 C4_21 111.0(13) . . ?
C1_21 C2_21 C4_21 126(2) . . ?
C1_22 O1_22 C51D 123.1(13) . . ?
O1_22 C1_22 C2_22 119.5(16) . . ?
C1_22 C2_22 C4_22 118(2) . . ?
C1_22 C2_22 C3_22 106.2(19) . . ?
C4_22 C2_22 C3_22 111.9(12) . . ?
C60D O1_23 C1_23 117.2(8) . . ?
O1_23 C1_23 C2_23 108.0(7) . . ?
C4_23 C2_23 C1_23 114.1(9) . . ?
C4_23 C2_23 C3_23 111.2(8) . . ?
C1_23 C2_23 C3_23 111.3(9) . . ?
C69D O1_24 C1_24 121.2(14) . . ?
O1_24 C1_24 C2_24 103.0(14) . . ?
C3_24 C2_24 C4_24 111.5(12) . . ?
C3_24 C2_24 C1_24 112.2(19) . . ?
C4_24 C2_24 C1_24 102.4(18) . . ?

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
C9D C1D C2D C3D 0.9(15) . . . . ?
N1D C1D C2D C3D -179.6(9) . . . . ?
C1D C2D C3D C4D -4.8(16) . . . . ?
C2D C3D C4D C5D 3.3(18) . . . . ?
C3D C4D C5D C6D 178.8(12) . . . . ?
C3D C4D C5D C9D 2.0(17) . . . . ?
C4D C5D C6D O1_13 2.5(18) . . . . ?
C9D C5D C6D O1_13 179.3(10) . . . . ?
C4D C5D C6D C7D -176.3(12) . . . . ?
C9D C5D C6D C7D 0.5(18) . . . . ?
O1_13 C6D C7D C8D -177.5(12) . . . . ?
C5D C6D C7D C8D 1.2(19) . . . . ?
C6D C7D C8D N2D -1(2) . . . . ?
C6D C7D C8D C1F -180.0(11) . . . . ?
C2D C1D C9D N2D -175.8(9) . . . . ?
N1D C1D C9D N2D 4.7(14) . . . . ?
C2D C1D C9D C5D 4.1(14) . . . . ?
N1D C1D C9D C5D -175.3(9) . . . . ?
C6D C5D C9D N2D -2.5(15) . . . . ?
C4D C5D C9D N2D 174.6(9) . . . . ?
C6D C5D C9D C1D 177.5(10) . . . . ?
C4D C5D C9D C1D -5.4(14) . . . . ?
C18D C10D C11D C12D 0.0 . . . . ?
N1F C10D C11D C12D 168.5(8) . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C18D 0.0 . . . . ?
C12D C13D C14D C15D 180.0 . . . . ?
C13D C14D C18D N3D 180.0 . . . . ?
C15D C14D C18D N3D 0.0 . . . . ?
C13D C14D C18D C10D 0.0 . . . . ?
C15D C14D C18D C10D 180.0 . . . . ?
C11D C10D C18D N3D 180.0 . . . . ?
N1F C10D C18D N3D 8.8(6) . . . . ?
C11D C10D C18D C14D 0.0 . . . . ?
N1F C10D C18D C14D -171.2(6) . . . . ?
C14D C18D N3D C17D 0.0 . . . . ?
C10D C18D N3D C17D 180.0 . . . . ?
C18D N3D C17D C16D 0.0 . . . . ?
C18D N3D C17D C2F -176.5(7) . . . . ?
N3D C17D C16D C15D 0.0 . . . . ?
C2F C17D C16D C15D 176.4(8) . . . . ?
C17D C16D C15D C14D 0.0 . . . . ?
C17D C16D C15D O1_14 179.9(12) . . . . ?
C18D C14D C15D C16D 0.0 . . . . ?
C13D C14D C15D C16D 180.0 . . . . ?
C18D C14D C15D O1_14 -179.8(14) . . . . ?
C13D C14D C15D O1_14 0.2(14) . . . . ?
N2F C19D C20D C21D 175.4(14) . . . . ?
C27D C19D C20D C21D -0.9(17) . . . . ?
C19D C20D C21D C22D -4(2) . . . . ?
C20D C21D C22D C23D 3(2) . . . . ?
C21D C22D C23D C24D 178.4(13) . . . . ?
C21D C22D C23D C27D 1.5(19) . . . . ?
C27D C23D C24D O1_15 -179.1(10) . . . . ?
C22D C23D C24D O1_15 4.0(17) . . . . ?
C27D C23D C24D C25D -1.2(16) . . . . ?
C22D C23D C24D C25D -178.1(11) . . . . ?
O1_15 C24D C25D C26D -179.4(9) . . . . ?
C23D C24D C25D C26D 2.8(14) . . . . ?
C24D C25D C26D N4D -2.4(14) . . . . ?
C24D C25D C26D C3F 173.2(9) . . . . ?
C24D C23D C27D N4D -1.1(17) . . . . ?
C22D C23D C27D N4D 176.1(10) . . . . ?
C24D C23D C27D C19D 176.8(10) . . . . ?
C22D C23D C27D C19D -6.0(16) . . . . ?
N2F C19D C27D N4D 6.8(13) . . . . ?
C20D C19D C27D N4D -176.3(9) . . . . ?
N2F C19D C27D C23D -171.3(11) . . . . ?
C20D C19D C27D C23D 5.7(14) . . . . ?
C36D C28D C29D C30D 0.0 . . . . ?
N3F C28D C29D C30D 171.7(6) . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
C30D C31D C32D C36D 0.0 . . . . ?
C30D C31D C32D C33D 180.0 . . . . ?
C31D C32D C36D N5D 180.0 . . . . ?
C33D C32D C36D N5D 0.0 . . . . ?
C31D C32D C36D C28D 0.0 . . . . ?
C33D C32D C36D C28D 180.0 . . . . ?
C29D C28D C36D N5D 180.0 . . . . ?
N3F C28D C36D N5D 7.4(6) . . . . ?
C29D C28D C36D C32D 0.0 . . . . ?
N3F C28D C36D C32D -172.6(6) . . . . ?
C32D C36D N5D C35D 0.0 . . . . ?
C28D C36D N5D C35D 180.0 . . . . ?
C36D N5D C35D C34D 0.0 . . . . ?
C36D N5D C35D C4F -176.9(6) . . . . ?
N5D C35D C34D C33D 0.0 . . . . ?
C4F C35D C34D C33D 176.6(6) . . . . ?
C35D C34D C33D O1_16 175.3(8) . . . . ?
C35D C34D C33D C32D 0.0 . . . . ?
C31D C32D C33D O1_16 4.6(8) . . . . ?
C36D C32D C33D O1_16 -175.4(8) . . . . ?
C31D C32D C33D C34D 180.0 . . . . ?
C36D C32D C33D C34D 0.0 . . . . ?
N5F C37D C38D C39D 179.7(9) . . . . ?
C45D C37D C38D C39D 1.6(14) . . . . ?
C37D C38D C39D C40D -4.9(17) . . . . ?
C38D C39D C40D C41D 5.4(18) . . . . ?
C39D C40D C41D C42D -178.0(11) . . . . ?
C39D C40D C41D C45D -2.8(17) . . . . ?
C45D C41D C42D C43D 7.8(19) . . . . ?
C40D C41D C42D C43D -176.8(12) . . . . ?
C45D C41D C42D O1_21 -175.0(11) . . . . ?
C40D C41D C42D O1_21 0.4(19) . . . . ?
O1_21 C42D C43D C44D -179.2(11) . . . . ?
C41D C42D C43D C44D -2(2) . . . . ?
C42D C43D C44D N6D -2.6(18) . . . . ?
C42D C43D C44D C6F 171.5(13) . . . . ?
C42D C41D C45D N6D -9.8(16) . . . . ?
C40D C41D C45D N6D 174.8(10) . . . . ?
C42D C41D C45D C37D 175.2(10) . . . . ?
C40D C41D C45D C37D -0.2(16) . . . . ?
N5F C37D C45D N6D 7.4(12) . . . . ?
C38D C37D C45D N6D -174.4(8) . . . . ?
N5F C37D C45D C41D -177.5(9) . . . . ?
C38D C37D C45D C41D 0.8(14) . . . . ?
N7F C55D C56D C57D 173.6(9) . . . . ?
C63D C55D C56D C57D -3.0(13) . . . . ?
C55D C56D C57D C58D -0.5(14) . . . . ?
C56D C57D C58D C59D 0.2(15) . . . . ?
C57D C58D C59D C60D 177.6(9) . . . . ?
C57D C58D C59D C63D 3.6(14) . . . . ?
C58D C59D C60D C61D -175.4(9) . . . . ?
C63D C59D C60D C61D -1.2(12) . . . . ?
C58D C59D C60D O1_23 7.2(13) . . . . ?
C63D C59D C60D O1_23 -178.6(7) . . . . ?
O1_23 C60D C61D C62D -179.3(8) . . . . ?
C59D C60D C61D C62D 3.6(13) . . . . ?
C60D C61D C62D N8D -7.8(14) . . . . ?
C60D C61D C62D C8F 177.3(9) . . . . ?
C58D C59D C63D N8D 177.4(8) . . . . ?
C60D C59D C63D N8D 2.7(12) . . . . ?
C58D C59D C63D C55D -6.9(12) . . . . ?
C60D C59D C63D C55D 178.4(8) . . . . ?
C56D C55D C63D N8D -177.2(8) . . . . ?
N7F C55D C63D N8D 5.7(11) . . . . ?
C56D C55D C63D C59D 6.7(12) . . . . ?
N7F C55D C63D C59D -170.4(7) . . . . ?
N8F C64D C65D C66D 174.3(7) . . . . ?
C72D C64D C65D C66D 0.0 . . . . ?
C64D C65D C66D C67D 0.0 . . . . ?
C65D C66D C67D C68D 0.0 . . . . ?
C66D C67D C68D C72D 0.0 . . . . ?
C66D C67D C68D C69D 180.0 . . . . ?
C67D C68D C72D N9D 180.0 . . . . ?
C69D C68D C72D N9D 0.0 . . . . ?
C67D C68D C72D C64D 0.0 . . . . ?
C69D C68D C72D C64D 180.0 . . . . ?
N8F C64D C72D N9D 5.5(7) . . . . ?
C65D C64D C72D N9D 180.0 . . . . ?
N8F C64D C72D C68D -174.5(7) . . . . ?
C65D C64D C72D C68D 0.0 . . . . ?
C68D C72D N9D C71D 0.0 . . . . ?
C64D C72D N9D C71D 180.0 . . . . ?
C72D N9D C71D C70D 0.0 . . . . ?
C72D N9D C71D C73D -177.9(8) . . . . ?
N9D C71D C70D C69D 0.0 . . . . ?
C73D C71D C70D C69D 177.7(8) . . . . ?
C71D C70D C69D O1_24 -179.2(10) . . . . ?
C71D C70D C69D C68D 0.0 . . . . ?
C67D C68D C69D O1_24 -0.8(10) . . . . ?
C72D C68D C69D O1_24 179.2(10) . . . . ?
C67D C68D C69D C70D 180.0 . . . . ?
C72D C68D C69D C70D 0.0 . . . . ?
N9D C71D C73D O4D -174.1(10) . . . . ?
C70D C71D C73D O4D 8.1(16) . . . . ?
N9D C71D C73D O3D 4.7(13) . . . . ?
C70D C71D C73D O3D -173.1(7) . . . . ?
C2D C1D N1D O1D -151.1(11) . . . . ?
C9D C1D N1D O1D 28.4(14) . . . . ?
C2D C1D N1D O2D 26.5(13) . . . . ?
C9D C1D N1D O2D -154.0(10) . . . . ?
C7D C8D N2D C9D -0.5(18) . . . . ?
C1F C8D N2D C9D 178.1(9) . . . . ?
C1D C9D N2D C8D -177.6(9) . . . . ?
C5D C9D N2D C8D 2.5(14) . . . . ?
C25D C26D N4D C27D 0.1(14) . . . . ?
C3F C26D N4D C27D -175.5(8) . . . . ?
C23D C27D N4D C26D 1.7(14) . . . . ?
C19D C27D N4D C26D -176.4(8) . . . . ?
C43D C44D N6D C45D 0.7(15) . . . . ?
C6F C44D N6D C45D -173.7(10) . . . . ?
C41D C45D N6D C44D 5.5(15) . . . . ?
C37D C45D N6D C44D -179.5(9) . . . . ?
C54D N7D C53D C52D 0.0 . . . . ?
C54D N7D C53D C7F -172.5(6) . . . . ?
N7D C53D C52D C51D 0.0 . . . . ?
C7F C53D C52D C51D 172.0(6) . . . . ?
C53D C52D C51D C50D 0.0 . . . . ?
C53D C52D C51D O1_22 170.8(8) . . . . ?
C52D C51D C50D C54D 0.0 . . . . ?
O1_22 C51D C50D C54D -169.8(9) . . . . ?
C52D C51D C50D C49D 180.0 . . . . ?
O1_22 C51D C50D C49D 10.2(9) . . . . ?
C51D C50D C54D C46D 180.0 . . . . ?
C49D C50D C54D C46D 0.0 . . . . ?
C51D C50D C54D N7D 0.0 . . . . ?
C49D C50D C54D N7D 180.0 . . . . ?
C53D N7D C54D C46D 180.0 . . . . ?
C53D N7D C54D C50D 0.0 . . . . ?
C50D C54D C46D N6F -168.9(6) . . . . ?
N7D C54D C46D N6F 11.1(6) . . . . ?
C50D C54D C46D C47D 0.0 . . . . ?
N7D C54D C46D C47D 180.0 . . . . ?
N6F C46D C47D C48D 167.2(7) . . . . ?
C54D C46D C47D C48D 0.0 . . . . ?
C46D C47D C48D C49D 0.0 . . . . ?
C47D C48D C49D C50D 0.0 . . . . ?
C54D C50D C49D C48D 0.0 . . . . ?
C51D C50D C49D C48D 180.0 . . . . ?
C61D C62D N8D C63D 8.9(13) . . . . ?
C8F C62D N8D C63D -176.0(8) . . . . ?
C59D C63D N8D C62D -6.5(12) . . . . ?
C55D C63D N8D C62D 177.7(8) . . . . ?
O4D C73D O3D C74D -4(2) . . . . ?
C71D C73D O3D C74D 177.8(9) . . . . ?
N4F C1E C2E C3E -178.0(10) . . . . ?
C9E C1E C2E C3E -1.5(16) . . . . ?
C1E C2E C3E C4E -4.9(17) . . . . ?
C2E C3E C4E C5E 7.4(15) . . . . ?
C3E C4E C5E C6E 174.7(10) . . . . ?
C3E C4E C5E C9E -3.6(13) . . . . ?
C9E C5E C6E C7E -1.5(14) . . . . ?
C4E C5E C6E C7E -179.8(8) . . . . ?
C9E C5E C6E O1_17 180.0(9) . . . . ?
C4E C5E C6E O1_17 1.7(15) . . . . ?
C5E C6E C7E C8E 4.2(13) . . . . ?
O1_17 C6E C7E C8E -177.4(8) . . . . ?
C6E C7E C8E N1E -5.0(12) . . . . ?
C6E C7E C8E C10E 178.8(8) . . . . ?
C6E C5E C9E N1E -0.5(15) . . . . ?
C4E C5E C9E N1E 177.8(8) . . . . ?
C6E C5E C9E C1E 179.3(9) . . . . ?
C4E C5E C9E C1E -2.3(13) . . . . ?
C2E C1E C9E N1E -175.3(9) . . . . ?
N4F C1E C9E N1E 1.7(13) . . . . ?
C2E C1E C9E C5E 4.9(14) . . . . ?
N4F C1E C9E C5E -178.1(8) . . . . ?
N1E C8E C10E C11E 13.9(14) . . . . ?
C7E C8E C10E C11E -169.8(9) . . . . ?
C8E C10E C11E C12E 179.9(8) . . . . ?
C10E C11E C12E C13E 2.9(15) . . . . ?
C10E C11E C12E C20E 179.8(9) . . . . ?
C20E C12E C13E C14E -0.6(14) . . . . ?
C11E C12E C13E C14E 176.2(9) . . . . ?
C12E C13E C14E C15E 4.3(15) . . . . ?
C13E C14E C15E C16E -7.2(16) . . . . ?
C14E C15E C16E C17E 178.1(11) . . . . ?
C14E C15E C16E C20E 6.2(15) . . . . ?
C15E C16E C17E C18E -177.5(12) . . . . ?
C20E C16E C17E C18E -5.1(16) . . . . ?
C15E C16E C17E O1_18 9.5(17) . . . . ?
C20E C16E C17E O1_18 -178.1(9) . . . . ?
O1_18 C17E C18E C19E -179.4(11) . . . . ?
C16E C17E C18E C19E 8.7(18) . . . . ?
C17E C18E C19E N2E -6.7(18) . . . . ?
C17E C18E C19E C21E 171.5(11) . . . . ?
C13E C12E C20E N2E -175.3(8) . . . . ?
C11E C12E C20E N2E 7.7(12) . . . . ?
C13E C12E C20E C16E -0.3(12) . . . . ?
C11E C12E C20E C16E -177.4(8) . . . . ?
C15E C16E C20E N2E 172.2(9) . . . . ?
C17E C16E C20E N2E -0.8(14) . . . . ?
C15E C16E C20E C12E -2.4(13) . . . . ?
C17E C16E C20E C12E -175.4(9) . . . . ?
N2E C19E C21E C22E 9.9(16) . . . . ?
C18E C19E C21E C22E -168.5(11) . . . . ?
C19E C21E C22E C23E -177.7(10) . . . . ?
C21E C22E C23E C24E -2.4(18) . . . . ?
C21E C22E C23E C31E -172.9(10) . . . . ?
C31E C23E C24E C25E -12(2) . . . . ?
C22E C23E C24E C25E 177.2(12) . . . . ?
C23E C24E C25E C26E 12(2) . . . . ?
C24E C25E C26E C27E -10(3) . . . . ?
C25E C26E C27E C31E 9(2) . . . . ?
C25E C26E C27E C28E -174.4(15) . . . . ?
C31E C27E C28E C29E -1.5(19) . . . . ?
C26E C27E C28E C29E -178.1(14) . . . . ?
C31E C27E C28E O1_19 -177.2(11) . . . . ?
C26E C27E C28E O1_19 6.1(19) . . . . ?
O1_19 C28E C29E C30E -177.1(11) . . . . ?
C27E C28E C29E C30E 7.8(19) . . . . ?
C28E C29E C30E N3E -11.9(18) . . . . ?
C28E C29E C30E C32E 177.2(11) . . . . ?
C28E C27E C31E N3E -1.3(17) . . . . ?
C26E C27E C31E N3E 175.5(12) . . . . ?
C28E C27E C31E C23E 174.4(11) . . . . ?
C26E C27E C31E C23E -8.8(18) . . . . ?
C24E C23E C31E N3E -173.4(11) . . . . ?
C22E C23E C31E N3E -2.7(15) . . . . ?
C24E C23E C31E C27E 10.8(17) . . . . ?
C22E C23E C31E C27E -178.4(10) . . . . ?
N3E C30E C32E C33E 12.5(15) . . . . ?
C29E C30E C32E C33E -176.8(10) . . . . ?
C30E C32E C33E C34E 175.9(9) . . . . ?
C32E C33E C34E C35E 10.1(15) . . . . ?
C32E C33E C34E C42E -166.6(9) . . . . ?
C33E C34E C35E C36E 179.3(10) . . . . ?
C42E C34E C35E C36E -4.0(15) . . . . ?
C34E C35E C36E C37E 0.2(17) . . . . ?
C35E C36E C37E C38E 2.7(16) . . . . ?
C36E C37E C38E C39E 176.7(10) . . . . ?
C36E C37E C38E C42E -1.5(15) . . . . ?
C42E C38E C39E C40E -5.8(15) . . . . ?
C37E C38E C39E C40E 175.9(9) . . . . ?
C42E C38E C39E O1_20 -179.9(8) . . . . ?
C37E C38E C39E O1_20 1.8(15) . . . . ?
C38E C39E C40E C41E 9.9(15) . . . . ?
O1_20 C39E C40E C41E -176.2(8) . . . . ?
C39E C40E C41E N4E -9.4(15) . . . . ?
C39E C40E C41E C5F 172.3(8) . . . . ?
C39E C38E C42E N4E 0.2(14) . . . . ?
C37E C38E C42E N4E 178.5(8) . . . . ?
C39E C38E C42E C34E 179.3(9) . . . . ?
C37E C38E C42E C34E -2.4(13) . . . . ?
C35E C34E C42E C38E 5.0(13) . . . . ?
C33E C34E C42E C38E -178.1(8) . . . . ?
C35E C34E C42E N4E -175.8(8) . . . . ?
C33E C34E C42E N4E 1.1(12) . . . . ?
C5E C9E N1E C8E -0.1(14) . . . . ?
C1E C9E N1E C8E -179.9(8) . . . . ?
C7E C8E N1E C9E 2.9(12) . . . . ?
C10E C8E N1E C9E 178.9(8) . . . . ?
C18E C19E N2E C20E 1.1(15) . . . . ?
C21E C19E N2E C20E -177.2(8) . . . . ?
C12E C20E N2E C19E 177.1(8) . . . . ?
C16E C20E N2E C19E 2.6(13) . . . . ?
C29E C30E N3E C31E 9.2(14) . . . . ?
C32E C30E N3E C31E 179.9(9) . . . . ?
C27E C31E N3E C30E -2.9(15) . . . . ?
C23E C31E N3E C30E -178.5(9) . . . . ?
C40E C41E N4E C42E 4.3(13) . . . . ?
C5F C41E N4E C42E -177.3(7) . . . . ?
C38E C42E N4E C41E 0.9(11) . . . . ?
C34E C42E N4E C41E -178.3(7) . . . . ?
N2D C8D C1F O1F -170.7(14) . . . . ?
C7D C8D C1F O1F 8(2) . . . . ?
N2D C8D C1F N1F 15.2(15) . . . . ?
C7D C8D C1F N1F -165.9(12) . . . . ?
N3D C17D C2F O2F -164.1(10) . . . . ?
C16D C17D C2F O2F 19.5(16) . . . . ?
N3D C17D C2F N2F 17.2(12) . . . . ?
C16D C17D C2F N2F -159.2(8) . . . . ?
N4D C26D C3F O3F -163.0(9) . . . . ?
C25D C26D C3F O3F 21.1(14) . . . . ?
N4D C26D C3F N3F 14.1(12) . . . . ?
C25D C26D C3F N3F -161.8(8) . . . . ?
N5D C35D C4F O4F -170.7(7) . . . . ?
C34D C35D C4F O4F 12.5(10) . . . . ?
N5D C35D C4F N4F 8.6(9) . . . . ?
C34D C35D C4F N4F -168.1(6) . . . . ?
C40E C41E C5F O5F 13.6(14) . . . . ?
N4E C41E C5F O5F -165.0(8) . . . . ?
C40E C41E C5F N5F -163.1(8) . . . . ?
N4E C41E C5F N5F 18.4(10) . . . . ?
N6D C44D C6F O6F -165.4(11) . . . . ?
C43D C44D C6F O6F 20.6(18) . . . . ?
N6D C44D C6F N6F 11.8(15) . . . . ?
C43D C44D C6F N6F -162.3(10) . . . . ?
N7D C53D C7F O7F -168.2(9) . . . . ?
C52D C53D C7F O7F 19.5(13) . . . . ?
N7D C53D C7F N7F 10.2(9) . . . . ?
C52D C53D C7F N7F -162.1(6) . . . . ?
N8D C62D C8F O8F -164.7(9) . . . . ?
C61D C62D C8F O8F 10.5(15) . . . . ?
N8D C62D C8F N8F 14.4(14) . . . . ?
C61D C62D C8F N8F -170.5(9) . . . . ?
C11D C10D N1F C1F 13.4(13) . . . . ?
C18D C10D N1F C1F -177.0(9) . . . . ?
O1F C1F N1F C10D 2(2) . . . . ?
C8D C1F N1F C10D 176.6(9) . . . . ?
C20D C19D N2F C2F 5(2) . . . . ?
C27D C19D N2F C2F -178.2(11) . . . . ?
O2F C2F N2F C19D 3(2) . . . . ?
C17D C2F N2F C19D -178.6(11) . . . . ?
O3F C3F N3F C28D 5.1(16) . . . . ?
C26D C3F N3F C28D -172.0(8) . . . . ?
C29D C28D N3F C3F 5.8(11) . . . . ?
C36D C28D N3F C3F 178.0(8) . . . . ?
O4F C4F N4F C1E 9.4(16) . . . . ?
C35D C4F N4F C1E -169.9(8) . . . . ?
C2E C1E N4F C4F 2.2(16) . . . . ?
C9E C1E N4F C4F -174.5(9) . . . . ?
O5F C5F N5F C37D 4.9(16) . . . . ?
C41E C5F N5F C37D -178.6(8) . . . . ?
C45D C37D N5F C5F -176.8(9) . . . . ?
C38D C37D N5F C5F 5.0(15) . . . . ?
O6F C6F N6F C46D 1(2) . . . . ?
C44D C6F N6F C46D -176.3(8) . . . . ?
C47D C46D N6F C6F 13.0(14) . . . . ?
C54D C46D N6F C6F -179.0(10) . . . . ?
O7F C7F N7F C55D 7.4(17) . . . . ?
C53D C7F N7F C55D -170.9(8) . . . . ?
C56D C55D N7F C7F 5.1(15) . . . . ?
C63D C55D N7F C7F -178.0(9) . . . . ?
C65D C64D N8F C8F 7.5(14) . . . . ?
C72D C64D N8F C8F -178.2(10) . . . . ?
O8F C8F N8F C64D 6.7(18) . . . . ?
C62D C8F N8F C64D -172.3(10) . . . . ?
C9A C1A C2A C3A -1.6(14) . . . . ?
N1A C1A C2A C3A 176.6(8) . . . . ?
C1A C2A C3A C4A -0.4(15) . . . . ?
C2A C3A C4A C5A 0.8(15) . . . . ?
C3A C4A C5A C9A 0.7(14) . . . . ?
C3A C4A C5A C6A -179.5(9) . . . . ?
C9A C5A C6A O1_1 -179.2(8) . . . . ?
C4A C5A C6A O1_1 1.1(12) . . . . ?
C9A C5A C6A C7A -1.4(13) . . . . ?
C4A C5A C6A C7A 178.9(8) . . . . ?
O1_1 C6A C7A C8A 179.9(8) . . . . ?
C5A C6A C7A C8A 2.4(12) . . . . ?
C6A C7A C8A N2A 0.9(13) . . . . ?
C6A C7A C8A C1C 174.3(8) . . . . ?
C4A C5A C9A N2A 176.8(8) . . . . ?
C6A C5A C9A N2A -2.9(13) . . . . ?
C4A C5A C9A C1A -2.5(13) . . . . ?
C6A C5A C9A C1A 177.7(8) . . . . ?
C2A C1A C9A N2A -176.4(8) . . . . ?
N1A C1A C9A N2A 5.6(13) . . . . ?
C2A C1A C9A C5A 2.9(13) . . . . ?
N1A C1A C9A C5A -175.1(8) . . . . ?
C36A C28A C29A C30A -2.9(13) . . . . ?
N3C C28A C29A C30A 173.8(8) . . . . ?
C28A C29A C30A C31A -1.4(14) . . . . ?
C29A C30A C31A C32A 2.2(14) . . . . ?
C30A C31A C32A C33A -179.4(9) . . . . ?
C30A C31A C32A C36A 1.1(13) . . . . ?
C31A C32A C33A O1_4 2.1(12) . . . . ?
C36A C32A C33A O1_4 -178.4(7) . . . . ?
C31A C32A C33A C34A -177.4(8) . . . . ?
C36A C32A C33A C34A 2.1(12) . . . . ?
C32A C33A C34A C35A -1.7(12) . . . . ?
O1_4 C33A C34A C35A 178.8(8) . . . . ?
C33A C34A C35A N5A -0.7(14) . . . . ?
C33A C34A C35A C4C -179.1(8) . . . . ?
C29A C28A C36A N5A -178.2(8) . . . . ?
N3C C28A C36A N5A 4.8(10) . . . . ?
C29A C28A C36A C32A 6.1(12) . . . . ?
N3C C28A C36A C32A -170.9(7) . . . . ?
C33A C32A C36A N5A -0.2(11) . . . . ?
C31A C32A C36A N5A 179.3(7) . . . . ?
C33A C32A C36A C28A 175.3(7) . . . . ?
C31A C32A C36A C28A -5.2(11) . . . . ?
N5C C37A C38A C39A -179.8(8) . . . . ?
C45A C37A C38A C39A 0.3(12) . . . . ?
C37A C38A C39A C40A -1.1(14) . . . . ?
C38A C39A C40A C41A 1.6(15) . . . . ?
C39A C40A C41A C42A -179.9(9) . . . . ?
C39A C40A C41A C45A -1.2(14) . . . . ?
C40A C41A C42A C43A -178.4(9) . . . . ?
C45A C41A C42A C43A 2.9(12) . . . . ?
C40A C41A C42A O1_9 1.8(12) . . . . ?
C45A C41A C42A O1_9 -176.9(7) . . . . ?
O1_9 C42A C43A C44A -177.3(7) . . . . ?
C41A C42A C43A C44A 2.9(12) . . . . ?
C42A C43A C44A N6A -6.4(12) . . . . ?
C42A C43A C44A C6C 176.1(7) . . . . ?
C38A C37A C45A N6A -174.7(7) . . . . ?
N5C C37A C45A N6A 5.4(11) . . . . ?
C38A C37A C45A C41A 0.0(12) . . . . ?
N5C C37A C45A C41A -179.9(7) . . . . ?
C42A C41A C45A N6A -6.3(11) . . . . ?
C40A C41A C45A N6A 174.9(8) . . . . ?
C42A C41A C45A C37A 179.2(7) . . . . ?
C40A C41A C45A C37A 0.4(12) . . . . ?
N6C C46A C47A C48A 179.1(8) . . . . ?
C54A C46A C47A C48A -3.5(12) . . . . ?
C46A C47A C48A C49A 2.7(14) . . . . ?
C47A C48A C49A C50A -2.1(14) . . . . ?
C48A C49A C50A C54A 2.7(14) . . . . ?
C48A C49A C50A C51A 177.0(8) . . . . ?
C49A C50A C51A C52A -179.0(9) . . . . ?
C54A C50A C51A C52A -4.2(12) . . . . ?
C49A C50A C51A O1_10 1.8(13) . . . . ?
C54A C50A C51A O1_10 176.7(8) . . . . ?
O1_10 C51A C52A C53A -173.6(9) . . . . ?
C50A C51A C52A C53A 7.4(14) . . . . ?
C51A C52A C53A N7A -7.4(14) . . . . ?
C51A C52A C53A C7C 173.6(8) . . . . ?
C49A C50A C54A N7A 175.6(8) . . . . ?
C51A C50A C54A N7A 0.8(12) . . . . ?
C49A C50A C54A C46A -3.6(12) . . . . ?
C51A C50A C54A C46A -178.4(7) . . . . ?
N6C C46A C54A N7A 2.4(10) . . . . ?
C47A C46A C54A N7A -175.4(7) . . . . ?
N6C C46A C54A C50A -178.4(7) . . . . ?
C47A C46A C54A C50A 3.8(11) . . . . ?
C2A C1A N1A O2A 8.3(12) . . . . ?
C9A C1A N1A O2A -173.5(8) . . . . ?
C2A C1A N1A O1A -172.6(9) . . . . ?
C9A C1A N1A O1A 5.6(13) . . . . ?
C7A C8A N2A C9A -5.0(12) . . . . ?
C1C C8A N2A C9A -179.0(7) . . . . ?
C5A C9A N2A C8A 5.8(11) . . . . ?
C1A C9A N2A C8A -175.0(8) . . . . ?
C18A N3A C17A C16A 0.0 . . . . ?
C18A N3A C17A C2C -172.9(5) . . . . ?
N3A C17A C16A C15A 0.0 . . . . ?
C2C C17A C16A C15A 171.8(5) . . . . ?
C17A C16A C15A O1_2 179.8(6) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
O1_2 C15A C14A C18A -179.8(6) . . . . ?
C16A C15A C14A C18A 0.0 . . . . ?
O1_2 C15A C14A C13A 0.2(6) . . . . ?
C16A C15A C14A C13A 180.0 . . . . ?
C15A C14A C18A C10A 180.0 . . . . ?
C13A C14A C18A C10A 0.0 . . . . ?
C15A C14A C18A N3A 0.0 . . . . ?
C13A C14A C18A N3A 180.0 . . . . ?
C17A N3A C18A C10A 180.0 . . . . ?
C17A N3A C18A C14A 0.0 . . . . ?
C14A C18A C10A N1C -174.1(5) . . . . ?
N3A C18A C10A N1C 5.9(5) . . . . ?
C14A C18A C10A C11A 0.0 . . . . ?
N3A C18A C10A C11A 180.0 . . . . ?
N1C C10A C11A C12A 173.2(5) . . . . ?
C18A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C15A C14A C13A C12A 180.0 . . . . ?
C18A C14A C13A C12A 0.0 . . . . ?
C27A N4A C26A C25A 0.0 . . . . ?
C27A N4A C26A C3C -176.3(5) . . . . ?
N4A C26A C25A C24A 0.0 . . . . ?
C3C C26A C25A C24A 175.9(5) . . . . ?
C26A C25A C24A O1_3 175.1(5) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
O1_3 C24A C23A C27A -175.0(5) . . . . ?
C25A C24A C23A C27A 0.0 . . . . ?
O1_3 C24A C23A C22A 5.0(5) . . . . ?
C25A C24A C23A C22A 180.0 . . . . ?
C24A C23A C27A C19A 180.0 . . . . ?
C22A C23A C27A C19A 0.0 . . . . ?
C24A C23A C27A N4A 0.0 . . . . ?
C22A C23A C27A N4A 180.0 . . . . ?
C26A N4A C27A C23A 0.0 . . . . ?
C26A N4A C27A C19A 180.0 . . . . ?
C23A C27A C19A C20A 0.0 . . . . ?
N4A C27A C19A C20A 180.0 . . . . ?
C23A C27A C19A N2C -171.1(4) . . . . ?
N4A C27A C19A N2C 8.9(4) . . . . ?
C27A C19A C20A C21A 0.0 . . . . ?
N2C C19A C20A C21A 169.7(5) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C24A C23A C22A C21A 180.0 . . . . ?
C27A C23A C22A C21A 0.0 . . . . ?
C34A C35A N5A C36A 2.5(13) . . . . ?
C4C C35A N5A C36A -179.2(7) . . . . ?
C28A C36A N5A C35A -177.5(8) . . . . ?
C32A C36A N5A C35A -2.0(11) . . . . ?
C43A C44A N6A C45A 3.1(12) . . . . ?
C6C C44A N6A C45A -179.3(7) . . . . ?
C37A C45A N6A C44A 178.0(7) . . . . ?
C41A C45A N6A C44A 3.3(11) . . . . ?
C50A C54A N7A C53A -0.6(12) . . . . ?
C46A C54A N7A C53A 178.5(7) . . . . ?
C52A C53A N7A C54A 3.7(12) . . . . ?
C7C C53A N7A C54A -177.3(7) . . . . ?
C63A N8A C62A C61A 0.0 . . . . ?
C63A N8A C62A C8C -172.5(5) . . . . ?
N8A C62A C61A C60A 0.0 . . . . ?
C8C C62A C61A C60A 171.5(6) . . . . ?
C62A C61A C60A O1_11 173.1(5) . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
O1_11 C60A C59A C63A -173.2(5) . . . . ?
C61A C60A C59A C63A 0.0 . . . . ?
O1_11 C60A C59A C58A 6.8(5) . . . . ?
C61A C60A C59A C58A 180.0 . . . . ?
C60A C59A C63A C55A 180.0 . . . . ?
C58A C59A C63A C55A 0.0 . . . . ?
C60A C59A C63A N8A 0.0 . . . . ?
C58A C59A C63A N8A 180.0 . . . . ?
C62A N8A C63A C59A 0.0 . . . . ?
C62A N8A C63A C55A 180.0 . . . . ?
C59A C63A C55A C56A 0.0 . . . . ?
N8A C63A C55A C56A 180.0 . . . . ?
C59A C63A C55A N7C -167.5(4) . . . . ?
N8A C63A C55A N7C 12.5(4) . . . . ?
C63A C55A C56A C57A 0.0 . . . . ?
N7C C55A C56A C57A 165.8(5) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C63A C59A C58A C57A 0.0 . . . . ?
C60A C59A C58A C57A 180.0 . . . . ?
C72A N9A C71A C70A 0.0 . . . . ?
C72A N9A C71A C73A -175.4(5) . . . . ?
O4A C73A C71A C70A 4.6(10) . . . . ?
O3A C73A C71A C70A -175.6(5) . . . . ?
O4A C73A C71A N9A 179.8(7) . . . . ?
O3A C73A C71A N9A -0.5(8) . . . . ?
N9A C71A C70A C69A 0.0 . . . . ?
C73A C71A C70A C69A 174.9(5) . . . . ?
C71A C70A C69A O1_12 173.3(5) . . . . ?
C71A C70A C69A C68A 0.0 . . . . ?
O1_12 C69A C68A C72A -173.3(6) . . . . ?
C70A C69A C68A C72A 0.0 . . . . ?
O1_12 C69A C68A C67A 6.7(6) . . . . ?
C70A C69A C68A C67A 180.0 . . . . ?
C69A C68A C72A C64A 180.0 . . . . ?
C67A C68A C72A C64A 0.0 . . . . ?
C69A C68A C72A N9A 0.0 . . . . ?
C67A C68A C72A N9A 180.0 . . . . ?
C71A N9A C72A C68A 0.0 . . . . ?
C71A N9A C72A C64A 180.0 . . . . ?
C68A C72A C64A C65A 0.0 . . . . ?
N9A C72A C64A C65A 180.0 . . . . ?
C68A C72A C64A N8C -172.4(4) . . . . ?
N9A C72A C64A N8C 7.6(4) . . . . ?
C72A C64A C65A C66A 0.0 . . . . ?
N8C C64A C65A C66A 171.5(5) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C72A C68A C67A C66A 0.0 . . . . ?
C69A C68A C67A C66A 180.0 . . . . ?
O4A C73A O3A C74A -5.4(13) . . . . ?
C71A C73A O3A C74A 174.9(6) . . . . ?
C9B C1B C2B C3B -7.5(12) . . . . ?
N4C C1B C2B C3B 178.1(8) . . . . ?
C1B C2B C3B C4B 3.1(14) . . . . ?
C2B C3B C4B C5B -0.2(15) . . . . ?
C3B C4B C5B C9B 1.9(14) . . . . ?
C3B C4B C5B C6B 177.6(9) . . . . ?
C4B C5B C6B C7B -174.8(9) . . . . ?
C9B C5B C6B C7B 0.9(13) . . . . ?
C4B C5B C6B O1_5 4.3(13) . . . . ?
C9B C5B C6B O1_5 -179.9(7) . . . . ?
O1_5 C6B C7B C8B 179.0(8) . . . . ?
C5B C6B C7B C8B -2.0(13) . . . . ?
C6B C7B C8B N1B 1.7(12) . . . . ?
C6B C7B C8B C10B 178.2(7) . . . . ?
C4B C5B C9B N1B 176.7(8) . . . . ?
C6B C5B C9B N1B 0.6(12) . . . . ?
C4B C5B C9B C1B -6.2(12) . . . . ?
C6B C5B C9B C1B 177.7(7) . . . . ?
C2B C1B C9B N1B -173.8(7) . . . . ?
N4C C1B C9B N1B 1.1(10) . . . . ?
C2B C1B C9B C5B 9.0(11) . . . . ?
N4C C1B C9B C5B -176.2(7) . . . . ?
N1B C8B C10B C11B 7.9(12) . . . . ?
C7B C8B C10B C11B -168.8(8) . . . . ?
C8B C10B C11B C12B -179.6(7) . . . . ?
C10B C11B C12B C13B 4.7(13) . . . . ?
C10B C11B C12B C20B -176.0(8) . . . . ?
C20B C12B C13B C14B -4.1(13) . . . . ?
C11B C12B C13B C14B 175.2(8) . . . . ?
C12B C13B C14B C15B 3.3(15) . . . . ?
C13B C14B C15B C16B -2.5(14) . . . . ?
C14B C15B C16B C20B 2.9(12) . . . . ?
C14B C15B C16B C17B 179.3(8) . . . . ?
C20B C16B C17B O1_6 178.2(7) . . . . ?
C15B C16B C17B O1_6 1.8(12) . . . . ?
C20B C16B C17B C18B -1.5(11) . . . . ?
C15B C16B C17B C18B -177.9(7) . . . . ?
O1_6 C17B C18B C19B -178.5(7) . . . . ?
C16B C17B C18B C19B 1.2(11) . . . . ?
C17B C18B C19B N2B -0.5(11) . . . . ?
C17B C18B C19B C21B 171.3(7) . . . . ?
C17B C16B C20B N2B 1.2(12) . . . . ?
C15B C16B C20B N2B 177.6(7) . . . . ?
C17B C16B C20B C12B 179.7(7) . . . . ?
C15B C16B C20B C12B -4.0(12) . . . . ?
C13B C12B C20B N2B -177.0(7) . . . . ?
C11B C12B C20B N2B 3.7(11) . . . . ?
C13B C12B C20B C16B 4.5(11) . . . . ?
C11B C12B C20B C16B -174.8(7) . . . . ?
N2B C19B C21B C22B 8.1(12) . . . . ?
C18B C19B C21B C22B -164.2(8) . . . . ?
C19B C21B C22B C23B -177.8(8) . . . . ?
C21B C22B C23B C24B 0.0(13) . . . . ?
C21B C22B C23B C31B 179.8(8) . . . . ?
C31B C23B C24B C25B -3.3(13) . . . . ?
C22B C23B C24B C25B 176.5(9) . . . . ?
C23B C24B C25B C26B 2.1(16) . . . . ?
C24B C25B C26B C27B 0.0(17) . . . . ?
C25B C26B C27B C31B -0.8(17) . . . . ?
C25B C26B C27B C28B -176.8(10) . . . . ?
C31B C27B C28B O1_7 -178.5(9) . . . . ?
C26B C27B C28B O1_7 -2.4(15) . . . . ?
C31B C27B C28B C29B 10.3(14) . . . . ?
C26B C27B C28B C29B -173.6(10) . . . . ?
O1_7 C28B C29B C30B -178.8(9) . . . . ?
C27B C28B C29B C30B -8.4(13) . . . . ?
C28B C29B C30B N3B 3.4(13) . . . . ?
C28B C29B C30B C32B 178.7(8) . . . . ?
C24B C23B C31B N3B -174.5(7) . . . . ?
C22B C23B C31B N3B 5.8(11) . . . . ?
C24B C23B C31B C27B 2.3(12) . . . . ?
C22B C23B C31B C27B -177.5(8) . . . . ?
C26B C27B C31B N3B 176.3(9) . . . . ?
C28B C27B C31B N3B -7.5(14) . . . . ?
C26B C27B C31B C23B -0.4(14) . . . . ?
C28B C27B C31B C23B 175.8(8) . . . . ?
N3B C30B C32B C33B 7.1(13) . . . . ?
C29B C30B C32B C33B -168.2(8) . . . . ?
C30B C32B C33B C34B 179.5(8) . . . . ?
C32B C33B C34B C35B 10.2(13) . . . . ?
C32B C33B C34B C42B -172.4(8) . . . . ?
C33B C34B C35B C36B 178.2(8) . . . . ?
C42B C34B C35B C36B 0.7(12) . . . . ?
C34B C35B C36B C37B -5.3(14) . . . . ?
C35B C36B C37B C38B 5.8(13) . . . . ?
C36B C37B C38B C39B 178.8(8) . . . . ?
C36B C37B C38B C42B -2.0(12) . . . . ?
C42B C38B C39B O1_8 179.4(7) . . . . ?
C37B C38B C39B O1_8 -1.4(12) . . . . ?
C42B C38B C39B C40B -0.6(12) . . . . ?
C37B C38B C39B C40B 178.6(8) . . . . ?
O1_8 C39B C40B C41B -175.7(8) . . . . ?
C38B C39B C40B C41B 4.3(12) . . . . ?
C39B C40B C41B N4B -5.4(12) . . . . ?
C39B C40B C41B C5C 173.7(7) . . . . ?
C39B C38B C42B N4B -2.5(11) . . . . ?
C37B C38B C42B N4B 178.2(7) . . . . ?
C39B C38B C42B C34B 176.7(7) . . . . ?
C37B C38B C42B C34B -2.5(11) . . . . ?
C35B C34B C42B N4B -177.6(7) . . . . ?
C33B C34B C42B N4B 4.8(10) . . . . ?
C35B C34B C42B C38B 3.2(11) . . . . ?
C33B C34B C42B C38B -174.4(7) . . . . ?
C7B C8B N1B C9B -0.3(11) . . . . ?
C10B C8B N1B C9B -176.8(6) . . . . ?
C5B C9B N1B C8B -0.9(11) . . . . ?
C1B C9B N1B C8B -178.0(7) . . . . ?
C18B C19B N2B C20B 0.1(11) . . . . ?
C21B C19B N2B C20B -171.9(7) . . . . ?
C16B C20B N2B C19B -0.5(11) . . . . ?
C12B C20B N2B C19B -179.0(7) . . . . ?
C29B C30B N3B C31B -0.3(12) . . . . ?
C32B C30B N3B C31B -175.5(7) . . . . ?
C23B C31B N3B C30B 179.3(7) . . . . ?
C27B C31B N3B C30B 2.6(12) . . . . ?
C40B C41B N4B C42B 2.3(12) . . . . ?
C5C C41B N4B C42B -176.8(7) . . . . ?
C38B C42B N4B C41B 1.6(11) . . . . ?
C34B C42B N4B C41B -177.6(7) . . . . ?
C7A C8A C1C O1C 16.7(12) . . . . ?
N2A C8A C1C O1C -168.9(7) . . . . ?
C7A C8A C1C N1C -164.5(8) . . . . ?
N2A C8A C1C N1C 10.0(10) . . . . ?
C16A C17A C2C O2C 24.2(9) . . . . ?
N3A C17A C2C O2C -163.6(6) . . . . ?
C16A C17A C2C N2C -157.4(5) . . . . ?
N3A C17A C2C N2C 14.9(8) . . . . ?
C25A C26A C3C O3C 17.8(9) . . . . ?
N4A C26A C3C O3C -166.2(6) . . . . ?
C25A C26A C3C N3C -162.2(5) . . . . ?
N4A C26A C3C N3C 13.9(7) . . . . ?
N5A C35A C4C O4C -170.5(8) . . . . ?
C34A C35A C4C O4C 8.0(12) . . . . ?
N5A C35A C4C N4C 12.2(11) . . . . ?
C34A C35A C4C N4C -169.3(8) . . . . ?
N4B C41B C5C O5C -166.9(8) . . . . ?
C40B C41B C5C O5C 13.9(12) . . . . ?
N4B C41B C5C N5C 10.6(10) . . . . ?
C40B C41B C5C N5C -168.5(7) . . . . ?
N6A C44A C6C O6C -165.1(8) . . . . ?
C43A C44A C6C O6C 12.7(12) . . . . ?
N6A C44A C6C N6C 21.4(10) . . . . ?
C43A C44A C6C N6C -160.9(7) . . . . ?
N7A C53A C7C O7C -162.3(7) . . . . ?
C52A C53A C7C O7C 16.8(12) . . . . ?
N7A C53A C7C N7C 18.9(10) . . . . ?
C52A C53A C7C N7C -162.1(8) . . . . ?
N8A C62A C8C O8C -168.2(6) . . . . ?
C61A C62A C8C O8C 19.8(10) . . . . ?
N8A C62A C8C N8C 7.3(8) . . . . ?
C61A C62A C8C N8C -164.6(5) . . . . ?
O1C C1C N1C C10A -0.4(13) . . . . ?
C8A C1C N1C C10A -179.1(7) . . . . ?
C18A C10A N1C C1C -176.7(7) . . . . ?
C11A C10A N1C C1C 9.7(10) . . . . ?
O2C C2C N2C C19A 3.0(14) . . . . ?
C17A C2C N2C C19A -175.3(6) . . . . ?
C20A C19A N2C C2C 10.3(10) . . . . ?
C27A C19A N2C C2C -179.3(7) . . . . ?
O3C C3C N3C C28A 7.0(12) . . . . ?
C26A C3C N3C C28A -173.1(7) . . . . ?
C29A C28A N3C C3C 4.9(13) . . . . ?
C36A C28A N3C C3C -178.2(7) . . . . ?
O4C C4C N4C C1B 10.7(13) . . . . ?
C35A C4C N4C C1B -172.1(7) . . . . ?
C2B C1B N4C C4C -1.8(13) . . . . ?
C9B C1B N4C C4C -176.3(8) . . . . ?
O5C C5C N5C C37A -1.7(14) . . . . ?
C41B C5C N5C C37A -179.2(8) . . . . ?
C38A C37A N5C C5C 9.4(14) . . . . ?
C45A C37A N5C C5C -170.7(8) . . . . ?
O6C C6C N6C C46A 8.5(14) . . . . ?
C44A C6C N6C C46A -178.2(7) . . . . ?
C47A C46A N6C C6C 1.5(13) . . . . ?
C54A C46A N6C C6C -176.0(7) . . . . ?
O7C C7C N7C C55A 1.6(12) . . . . ?
C53A C7C N7C C55A -179.6(7) . . . . ?
C56A C55A N7C C7C 14.1(9) . . . . ?
C63A C55A N7C C7C -179.2(6) . . . . ?
O8C C8C N8C C64A 6.4(14) . . . . ?
C62A C8C N8C C64A -169.0(6) . . . . ?
C65A C64A N8C C8C 7.9(10) . . . . ?
C72A C64A N8C C8C 179.9(7) . . . . ?
C7A C6A O1_1 C1_1 -3.3(14) . . . . ?
C5A C6A O1_1 C1_1 174.3(9) . . . . ?
C6A O1_1 C1_1 C2_1 179.3(9) . . . . ?
O1_1 C1_1 C2_1 C4_1 176.7(12) . . . . ?
O1_1 C1_1 C2_1 C3_1 52.1(14) . . . . ?
C14A C15A O1_2 C1_2 -171.7(9) . . . . ?
C16A C15A O1_2 C1_2 8.5(12) . . . . ?
C15A O1_2 C1_2 C2_2 172.1(11) . . . . ?
O1_2 C1_2 C2_2 C4_2 -174.2(17) . . . . ?
O1_2 C1_2 C2_2 C3_2 58.7(19) . . . . ?
C23A C24A O1_3 C1_3 173.2(7) . . . . ?
C25A C24A O1_3 C1_3 -1.9(9) . . . . ?
C24A O1_3 C1_3 C2_3 -175.3(8) . . . . ?
O1_3 C1_3 C2_3 C4_3 -61.4(13) . . . . ?
O1_3 C1_3 C2_3 C3_3 174.4(10) . . . . ?
C32A C33A O1_4 C1_4 -177.3(8) . . . . ?
C34A C33A O1_4 C1_4 2.2(12) . . . . ?
C33A O1_4 C1_4 C2_4 -178.3(8) . . . . ?
O1_4 C1_4 C2_4 C3_4 67.6(12) . . . . ?
O1_4 C1_4 C2_4 C4_4 -169.3(10) . . . . ?
C7B C6B O1_5 C1_5 0.6(13) . . . . ?
C5B C6B O1_5 C1_5 -178.5(8) . . . . ?
C6B O1_5 C1_5 C2_5 173.7(7) . . . . ?
O1_5 C1_5 C2_5 C4_5 -60.9(10) . . . . ?
O1_5 C1_5 C2_5 C3_5 173.7(8) . . . . ?
C18B C17B O1_6 C1_6 10.2(12) . . . . ?
C16B C17B O1_6 C1_6 -169.5(8) . . . . ?
C17B O1_6 C1_6 C2_6 166.3(8) . . . . ?
O1_6 C1_6 C2_6 C3'_6 -46.6(14) . . . . ?
O1_6 C1_6 C2_6 C3_6 34.9(17) . . . . ?
O1_6 C1_6 C2_6 C4_6 -178.9(10) . . . . ?
C3'_6 C2_6 C4_6 C6_6 -71.7(16) . . . . ?
C1_6 C2_6 C4_6 C6_6 60.6(16) . . . . ?
C3_6 C2_6 C4_6 C6_6 -147.6(15) . . . . ?
C1_6 C2_6 C3_6 C5_6 -146.8(18) . . . . ?
C4_6 C2_6 C3_6 C5_6 67(2) . . . . ?
C1_6 C2_6 C3'_6 C5'_6 166.2(18) . . . . ?
C4_6 C2_6 C3'_6 C5'_6 -62(2) . . . . ?
C29B C28B O1_7 C1_7 -1.5(15) . . . . ?
C27B C28B O1_7 C1_7 -172.1(10) . . . . ?
C28B O1_7 C1_7 C2_7 176.3(13) . . . . ?
O1_7 C1_7 C2_7 C3_7 -42(2) . . . . ?
O1_7 C1_7 C2_7 C4_7 -170.6(14) . . . . ?
C4_7 C2_7 C3_7 C5_7 -69(3) . . . . ?
C1_7 C2_7 C3_7 C5_7 158(2) . . . . ?
C3_7 C2_7 C4_7 C6_7 84(2) . . . . ?
C1_7 C2_7 C4_7 C6_7 -145(2) . . . . ?
C40B C39B O1_8 C1_8 0.0(13) . . . . ?
C38B C39B O1_8 C1_8 -180.0(9) . . . . ?
C39B O1_8 C1_8 C2_8 162.8(10) . . . . ?
O1_8 C1_8 C2_8 C4_8 -169.3(12) . . . . ?
O1_8 C1_8 C2_8 C3_8 -44.5(17) . . . . ?
C1_8 C2_8 C3_8 C5_8 -77(2) . . . . ?
C4_8 C2_8 C3_8 C5_8 43(3) . . . . ?
C1_8 C2_8 C4_8 C6_8 -13(3) . . . . ?
C3_8 C2_8 C4_8 C6_8 -136(2) . . . . ?
C43A C42A O1_9 C1_9 5.6(13) . . . . ?
C41A C42A O1_9 C1_9 -174.7(8) . . . . ?
C42A O1_9 C1_9 C2_9 172.5(8) . . . . ?
O1_9 C1_9 C2_9 C3_9 57.0(12) . . . . ?
O1_9 C1_9 C2_9 C4_9 -178.1(10) . . . . ?
C52A C51A O1_10 C1_10 16.4(15) . . . . ?
C50A C51A O1_10 C1_10 -164.5(10) . . . . ?
C51A O1_10 C1_10 C2_10 162.2(10) . . . . ?
O1_10 C1_10 C2_10 C3_10 58.0(16) . . . . ?
O1_10 C1_10 C2_10 C4_10 179.9(15) . . . . ?
C61A C60A O1_11 C1_11 -0.7(9) . . . . ?
C59A C60A O1_11 C1_11 172.5(6) . . . . ?
C60A O1_11 C1_11 C2_11 -169.5(8) . . . . ?
O1_11 C1_11 C2_11 C3_11 49.3(14) . . . . ?
O1_11 C1_11 C2_11 C4_11 174.0(10) . . . . ?
C68A C69A O1_12 C1_12 179.9(9) . . . . ?
C70A C69A O1_12 C1_12 6.6(11) . . . . ?
C69A O1_12 C1_12 C2_12 177.4(9) . . . . ?
O1_12 C1_12 C2_12 C3_12 168.1(14) . . . . ?
O1_12 C1_12 C2_12 C4_12 -63.1(15) . . . . ?
C5D C6D O1_13 C1_13 -167.4(15) . . . . ?
C7D C6D O1_13 C1_13 11(2) . . . . ?
C6D O1_13 C1_13 C2_13 171.0(14) . . . . ?
O1_13 C1_13 C2_13 C4_13 60(2) . . . . ?
O1_13 C1_13 C2_13 C3_13 177.5(18) . . . . ?
C16D C15D O1_14 C1_14 -8(3) . . . . ?
C14D C15D O1_14 C1_14 172(3) . . . . ?
C15D O1_14 C1_14 C2_14 -172(2) . . . . ?
O1_14 C1_14 C2_14 C4_14 -179(3) . . . . ?
O1_14 C1_14 C2_14 C3_14 -61(4) . . . . ?
C23D C24D O1_15 C1_15 170.5(11) . . . . ?
C25D C24D O1_15 C1_15 -7.3(16) . . . . ?
C24D O1_15 C1_15 C2_15 -178.9(10) . . . . ?
O1_15 C1_15 C2_15 C4_15 174.5(12) . . . . ?
O1_15 C1_15 C2_15 C3_15 -62.4(14) . . . . ?
C34D C33D O1_16 C1_16 6.8(15) . . . . ?
C32D C33D O1_16 C1_16 -177.9(10) . . . . ?
C33D O1_16 C1_16 C2_16 -170.5(13) . . . . ?
O1_16 C1_16 C2_16 C4_16 60(2) . . . . ?
O1_16 C1_16 C2_16 C3_16 -171.3(17) . . . . ?
C5E C6E O1_17 C1_17 -179.1(9) . . . . ?
C7E C6E O1_17 C1_17 2.5(14) . . . . ?
C6E O1_17 C1_17 C2_17 179.0(8) . . . . ?
O1_17 C1_17 C2_17 C4_17 174.9(8) . . . . ?
O1_17 C1_17 C2_17 C3_17 -59.9(11) . . . . ?
C18E C17E O1_18 C1_18 11.4(18) . . . . ?
C16E C17E O1_18 C1_18 -175.8(10) . . . . ?
C17E O1_18 C1_18 C2_18 -176.6(10) . . . . ?
O1_18 C1_18 C2_18 C3_18 -58.0(15) . . . . ?
O1_18 C1_18 C2_18 C4_18 71.8(17) . . . . ?
C4_18 C2_18 C3_18 C5_18 178.3(18) . . . . ?
C1_18 C2_18 C3_18 C5_18 -50(2) . . . . ?
C3_18 C2_18 C4_18 C6_18 -158(2) . . . . ?
C1_18 C2_18 C4_18 C6_18 72(3) . . . . ?
C29E C28E O1_19 C1_19 4(2) . . . . ?
C27E C28E O1_19 C1_19 179.5(16) . . . . ?
C28E O1_19 C1_19 C2_19 -168.4(16) . . . . ?
O1_19 C1_19 C2_19 C3_19 156(2) . . . . ?
O1_19 C1_19 C2_19 C4_19 -58(3) . . . . ?
C4_19 C2_19 C3_19 C5_19 -130(2) . . . . ?
C1_19 C2_19 C3_19 C5_19 14(4) . . . . ?
C3_19 C2_19 C4_19 C6_19 -38(3) . . . . ?
C1_19 C2_19 C4_19 C6_19 167(2) . . . . ?
C38E C39E O1_20 C1_20 -175.3(14) . . . . ?
C40E C39E O1_20 C1_20 10.5(17) . . . . ?
C39E O1_20 C1_20 C2_20 -171.1(14) . . . . ?
O1_20 C1_20 C2_20 C3_20 -69(2) . . . . ?
O1_20 C1_20 C2_20 C4_20 171.6(17) . . . . ?
C1_20 C2_20 C3_20 C5_20 36(4) . . . . ?
C4_20 C2_20 C3_20 C5_20 172(4) . . . . ?
C3_20 C2_20 C4_20 C6_20 -91(2) . . . . ?
C1_20 C2_20 C4_20 C6_20 21(3) . . . . ?
C43D C42D O1_21 C1_21 -9(2) . . . . ?
C41D C42D O1_21 C1_21 173.5(14) . . . . ?
C42D O1_21 C1_21 C2_21 -157.6(16) . . . . ?
O1_21 C1_21 C2_21 C3_21 -171(3) . . . . ?
O1_21 C1_21 C2_21 C4_21 63(3) . . . . ?
C52D C51D O1_22 C1_22 2.4(17) . . . . ?
C50D C51D O1_22 C1_22 172.7(12) . . . . ?
C51D O1_22 C1_22 C2_22 77(2) . . . . ?
O1_22 C1_22 C2_22 C4_22 178(2) . . . . ?
O1_22 C1_22 C2_22 C3_22 52(3) . . . . ?
C61D C60D O1_23 C1_23 -0.8(13) . . . . ?
C59D C60D O1_23 C1_23 176.5(8) . . . . ?
C60D O1_23 C1_23 C2_23 177.3(8) . . . . ?
O1_23 C1_23 C2_23 C4_23 -60.3(12) . . . . ?
O1_23 C1_23 C2_23 C3_23 172.9(10) . . . . ?
C70D C69D O1_24 C1_24 1(2) . . . . ?
C68D C69D O1_24 C1_24 -178.6(15) . . . . ?
C69D O1_24 C1_24 C2_24 -176.8(15) . . . . ?
O1_24 C1_24 C2_24 C3_24 -59(2) . . . . ?
O1_24 C1_24 C2_24 C4_24 -178.7(18) . . . . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.118




