# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_cu_20230803_sl_hg_ek_0m_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2294042'
loop_
_audit_author_name
_audit_author_address
'Bin Hua'
;Zhejiang University
China
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C121 H150 O23'
_chemical_formula_moiety         ?
_chemical_formula_weight         1972.40
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.429(6)
_cell_length_b                   20.658(6)
_cell_length_c                   12.850(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.930(10)
_cell_angle_gamma                90
_cell_volume                     5634(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3694
_cell_measurement_theta_min      2.9825
_cell_measurement_theta_max      59.7565
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4722
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            24463
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         63.686
_diffrn_reflns_theta_full        63.686
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4610
_reflns_number_gt                2436
_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       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2022.8-RC126'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4610
_refine_ls_number_parameters     416
_refine_ls_number_restraints     478
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1198
_refine_ls_wR_factor_ref         0.3043
_refine_ls_wR_factor_gt          0.2736
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1_2 C 0.5334(4) 0.0693(2) 0.6639(6) 0.1180(19) Uani 1 1 d . U . . .
C2_2 C 0.5662(5) 0.0697(3) 0.7646(7) 0.127(2) Uani 1 1 d . U . . .
C3_2 C 0.4692(4) 0.0693(2) 0.6486(6) 0.122(2) Uani 1 1 d . U . . .
H3_2 H 0.447404 0.069105 0.579016 0.147 Uiso 1 1 calc R U . . .
C4_2 C 0.5685(4) 0.0704(2) 0.5692(5) 0.122(2) Uani 1 1 d . U . . .
H4A_2 H 0.545700 0.043739 0.512236 0.146 Uiso 1 1 calc R U . . .
H4B_2 H 0.611079 0.051649 0.588476 0.146 Uiso 1 1 calc R U . . .
C5_2 C 0.5743(4) 0.1399(3) 0.5307(6) 0.1130(18) Uani 1 1 d . U . . .
C6_2 C 0.6252(3) 0.1755(3) 0.5722(5) 0.1060(18) Uani 1 1 d . U . . .
H6_2 H 0.657136 0.156825 0.621866 0.127 Uiso 1 1 calc R U . . .
C7_2 C 0.6299(3) 0.2401(3) 0.5406(5) 0.1037(16) Uani 1 1 d . U . . .
C8_2 C 0.5841(3) 0.2691(2) 0.4704(5) 0.0926(15) Uani 1 1 d . U . . .
C9_2 C 0.5333(3) 0.2324(2) 0.4286(5) 0.1032(17) Uani 1 1 d . U . . .
H9_2 H 0.501193 0.251309 0.379643 0.124 Uiso 1 1 calc R U . . .
C10_2 C 0.5285(4) 0.1672(3) 0.4574(5) 0.1114(17) Uani 1 1 d . U . . .
C11_2 C 0.6731(6) 0.0643(6) 0.8755(9) 0.203(3) Uani 1 1 d D U . . .
H11A_2 H 0.655156 0.082690 0.936073 0.304 Uiso 0.541(12) 1 calc R U P A 1
H11B_2 H 0.714936 0.083719 0.871383 0.304 Uiso 0.541(12) 1 calc R U P A 1
H11C_2 H 0.715461 0.050565 0.861695 0.304 Uiso 0.459(12) 1 calc R U P A 2
H11D_2 H 0.656843 0.031853 0.921715 0.304 Uiso 0.459(12) 1 calc R U P A 2
C12_2 C 0.6755(11) -0.0104(6) 0.8785(16) 0.228(8) Uani 0.541(12) 1 d D U P A 1
H12A_2 H 0.703061 -0.024552 0.941671 0.342 Uiso 0.541(12) 1 calc R U P A 1
H12B_2 H 0.632976 -0.027501 0.879854 0.342 Uiso 0.541(12) 1 calc R U P A 1
H12C_2 H 0.692009 -0.026484 0.815973 0.342 Uiso 0.541(12) 1 calc R U P A 1
C12A_2 C 0.6762(13) 0.1326(8) 0.9278(18) 0.231(7) Uani 0.459(12) 1 d D U P A 2
H12D_2 H 0.704370 0.131078 0.994657 0.347 Uiso 0.459(12) 1 calc R U P A 2
H12E_2 H 0.692191 0.164065 0.880980 0.347 Uiso 0.459(12) 1 calc R U P A 2
H12F_2 H 0.633895 0.145456 0.940671 0.347 Uiso 0.459(12) 1 calc R U P A 2
C13_2 C 0.7328(3) 0.2485(3) 0.6383(6) 0.123(2) Uani 1 1 d . U . . .
H13A_2 H 0.749322 0.213270 0.597584 0.147 Uiso 1 1 calc R U . . .
H13B_2 H 0.719937 0.229718 0.702909 0.147 Uiso 1 1 calc R U . . .
C14_2 C 0.7809(4) 0.2971(3) 0.6653(6) 0.133(2) Uani 1 1 d . U . . .
H14A_2 H 0.817553 0.277299 0.707466 0.199 Uiso 1 1 calc R U . . .
H14B_2 H 0.793506 0.315268 0.600906 0.199 Uiso 1 1 calc R U . . .
H14C_2 H 0.764223 0.331660 0.705866 0.199 Uiso 1 1 calc R U . . .
C15_2 C 0.5892(3) 0.3406(2) 0.4400(4) 0.0954(16) Uani 1 1 d . U . . .
H15A_2 H 0.633667 0.350573 0.433392 0.115 Uiso 1 1 calc R U . . .
H15B_2 H 0.563869 0.347817 0.370539 0.115 Uiso 1 1 calc R U . . .
C16_2 C 0.5665(3) 0.3868(2) 0.5201(5) 0.0860(14) Uani 1 1 d . U . . .
C17_2 C 0.6087(3) 0.4153(2) 0.5966(5) 0.0858(14) Uani 1 1 d . U . . .
H17_2 H 0.652466 0.407127 0.598548 0.103 Uiso 1 1 calc R U . . .
C18_2 C 0.5879(3) 0.4563(2) 0.6719(5) 0.0835(13) Uani 1 1 d . U . . .
C19_2 C 0.5244(2) 0.47054(19) 0.6666(4) 0.0751(12) Uani 1 1 d . U . . .
C20_2 C 0.4832(3) 0.44220(19) 0.5896(4) 0.0750(13) Uani 1 1 d . U . . .
H20_2 H 0.439474 0.451032 0.586671 0.090 Uiso 1 1 calc R U . . .
C21_2 C 0.5029(3) 0.4009(2) 0.5154(4) 0.0813(13) Uani 1 1 d . U . . .
C22_2 C 0.4348(4) 0.1507(4) 0.3401(8) 0.159(3) Uani 1 1 d . U . . .
H22A_2 H 0.454951 0.172441 0.284646 0.190 Uiso 1 1 calc R U . . .
H22B_2 H 0.407069 0.182339 0.369212 0.190 Uiso 1 1 calc R U . . .
C23_2 C 0.3961(5) 0.0918(4) 0.2942(9) 0.199(4) Uani 1 1 d . U . . .
H23A_2 H 0.363425 0.106215 0.238067 0.299 Uiso 1 1 calc R U . . .
H23B_2 H 0.424073 0.060959 0.265530 0.299 Uiso 1 1 calc R U . . .
H23C_2 H 0.376396 0.070814 0.349735 0.299 Uiso 1 1 calc R U . . .
C24_2 C 0.6898(4) 0.4688(4) 0.7694(7) 0.157(3) Uani 1 1 d . U . . .
H24A_2 H 0.710267 0.477472 0.706305 0.189 Uiso 1 1 calc R U . . .
H24B_2 H 0.693655 0.422052 0.785716 0.189 Uiso 1 1 calc R U . . .
C25_2 C 0.7213(4) 0.5083(5) 0.8618(8) 0.183(4) Uani 1 1 d . U . . .
H25A_2 H 0.765998 0.496625 0.876257 0.274 Uiso 1 1 calc R U . . .
H25B_2 H 0.717433 0.554521 0.844776 0.274 Uiso 1 1 calc R U . . .
H25C_2 H 0.700879 0.499294 0.923911 0.274 Uiso 1 1 calc R U . . .
C26_2 C 0.500000 0.5133(3) 0.750000 0.0765(18) Uani 1 2 d S TU P . .
H26A_2 H 0.465576 0.541364 0.716355 0.092 Uiso 0.5 1 calc R U P . .
H26B_2 H 0.534425 0.541362 0.783647 0.092 Uiso 0.5 1 calc R U P . .
C27_2 C 0.3974(3) 0.3812(3) 0.4338(5) 0.0952(16) Uani 1 1 d . U . . .
H27A_2 H 0.387264 0.427720 0.423770 0.114 Uiso 1 1 calc R U . . .
H27B_2 H 0.383701 0.366818 0.500570 0.114 Uiso 1 1 calc R U . . .
C28_2 C 0.3649(4) 0.3428(3) 0.3444(6) 0.129(2) Uani 1 1 d . U . . .
H28A_2 H 0.319245 0.348716 0.340178 0.194 Uiso 1 1 calc R U . . .
H28B_2 H 0.378797 0.357503 0.278809 0.194 Uiso 1 1 calc R U . . .
H28C_2 H 0.375250 0.296866 0.355275 0.194 Uiso 1 1 calc R U . . .
O1_2 O 0.6301(3) 0.0709(2) 0.7765(5) 0.1506(19) Uani 1 1 d . U . . .
O2_2 O 0.6807(2) 0.27834(19) 0.5777(4) 0.1125(14) Uani 1 1 d . U . . .
O3_2 O 0.4797(3) 0.1282(2) 0.4179(4) 0.1386(17) Uani 1 1 d . U . . .
O4_2 O 0.62739(19) 0.48618(18) 0.7509(3) 0.1003(12) Uani 1 1 d . U . . .
O5_2 O 0.4626(2) 0.37101(15) 0.4363(3) 0.0924(11) Uani 1 1 d . U . . .
C1_1 C 0.7123(9) 0.1943(9) 1.0362(12) 0.195(6) Uani 0.25 1 d D U P B -1
C2_1 C 0.7767(9) 0.2247(9) 1.0682(13) 0.184(6) Uani 0.25 1 d D U P B -1
H2_1 H 0.804926 0.204410 1.122015 0.221 Uiso 0.25 1 calc R U P B -1
C3_1 C 0.7952(8) 0.2778(9) 1.0248(14) 0.182(6) Uani 0.25 1 d D U P B -1
H3_1 H 0.836223 0.293881 1.048949 0.219 Uiso 0.25 1 calc R U P B -1
C4_1 C 0.7548(9) 0.3149(10) 0.9385(14) 0.184(6) Uani 0.25 1 d D U P B -1
C5_1 C 0.6904(8) 0.2857(7) 0.9042(10) 0.175(6) Uani 0.25 1 d DG U P B -1
C6_1 C 0.6700(8) 0.2298(7) 0.9494(10) 0.186(6) Uani 0.25 1 d DG U P B -1
C7_1 C 0.6102(9) 0.2054(7) 0.9156(12) 0.191(6) Uani 0.25 1 d G U P B -1
H7_1 H 0.596222 0.167203 0.946522 0.230 Uiso 0.25 1 calc R U P B -1
C8_1 C 0.5707(8) 0.2369(9) 0.8366(13) 0.184(6) Uani 0.25 1 d G U P B -1
H8_1 H 0.529849 0.220270 0.813505 0.221 Uiso 0.25 1 calc R U P B -1
C9_1 C 0.5911(9) 0.2928(8) 0.7914(11) 0.163(6) Uani 0.25 1 d G U P B -1
H9_1 H 0.564183 0.314379 0.737411 0.195 Uiso 0.25 1 calc R U P B -1
C10_1 C 0.6510(9) 0.3172(7) 0.8252(10) 0.166(6) Uani 0.25 1 d G U P B -1
H10_1 H 0.664890 0.355422 0.794336 0.199 Uiso 0.25 1 calc R U P B -1
O1_1 O 0.6954(11) 0.1445(9) 1.0771(14) 0.235(8) Uani 0.25 1 d D U P B -1
O2_1 O 0.7728(10) 0.3646(10) 0.8988(16) 0.224(9) Uani 0.25 1 d D U P B -1
C1_3 C 0.5526(13) 0.2650(16) 0.830(2) 0.190(7) Uani 0.25 1 d D U P C -2
H1A_3 H 0.585861 0.247500 0.793290 0.285 Uiso 0.25 1 d R U P C -2
H1B_3 H 0.546150 0.236054 0.888411 0.285 Uiso 0.25 1 d R U P C -2
H1C_3 H 0.564938 0.307950 0.858272 0.285 Uiso 0.25 1 d R U P C -2
O1_3 O 0.500000 0.273900 0.750000 0.207(6) Uani 0.25 1 d DS U P C -2
H1_3 H 0.507573 0.276926 0.687765 0.311 Uiso 0.25 1 d R U P C -2


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
C1_2 C3_2 1.364(10) . ?
C1_2 C2_2 1.385(11) . ?
C1_2 C4_2 1.516(9) . ?
C2_2 O1_2 1.357(9) . ?
C2_2 C3_2 1.432(10) 2_656 ?
C4_2 C5_2 1.529(7) . ?
C5_2 C6_2 1.364(9) . ?
C5_2 C10_2 1.384(10) . ?
C6_2 C7_2 1.403(8) . ?
C7_2 C8_2 1.375(8) . ?
C7_2 O2_2 1.377(7) . ?
C8_2 C9_2 1.374(8) . ?
C8_2 C15_2 1.534(7) . ?
C9_2 C10_2 1.404(8) . ?
C10_2 O3_2 1.361(8) . ?
C11_2 O1_2 1.471(11) . ?
C11_2 C12_2 1.544(7) . ?
C11_2 C12A_2 1.560(10) . ?
C13_2 O2_2 1.411(7) . ?
C13_2 C14_2 1.446(9) . ?
C15_2 C16_2 1.532(7) . ?
C16_2 C17_2 1.372(8) . ?
C16_2 C21_2 1.387(7) . ?
C17_2 C18_2 1.405(7) . ?
C18_2 O4_2 1.374(7) . ?
C18_2 C19_2 1.386(7) . ?
C19_2 C20_2 1.364(7) . ?
C19_2 C26_2 1.534(5) . ?
C20_2 C21_2 1.388(6) . ?
C21_2 O5_2 1.385(6) . ?
C22_2 O3_2 1.370(9) . ?
C22_2 C23_2 1.543(11) . ?
C24_2 O4_2 1.373(8) . ?
C24_2 C25_2 1.520(10) . ?
C27_2 O5_2 1.410(6) . ?
C27_2 C28_2 1.487(8) . ?
C1_1 O1_1 1.231(9) . ?
C1_1 C2_1 1.521(9) . ?
C1_1 C6_1 1.525(9) . ?
C2_1 C3_1 1.317(10) . ?
C3_1 C4_1 1.518(9) . ?
C4_1 O2_1 1.232(9) . ?
C4_1 C5_1 1.516(9) . ?
C5_1 C6_1 1.3900 . ?
C5_1 C10_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C1_3 O1_3 1.431(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3_2 C1_2 C2_2 120.4(7) . . ?
C3_2 C1_2 C4_2 119.2(8) . . ?
C2_2 C1_2 C4_2 120.4(9) . . ?
O1_2 C2_2 C1_2 118.6(8) . . ?
O1_2 C2_2 C3_2 123.1(9) . 2_656 ?
C1_2 C2_2 C3_2 118.2(9) . 2_656 ?
C1_2 C3_2 C2_2 121.4(8) . 2_656 ?
C1_2 C4_2 C5_2 110.2(4) . . ?
C6_2 C5_2 C10_2 120.0(6) . . ?
C6_2 C5_2 C4_2 118.4(7) . . ?
C10_2 C5_2 C4_2 121.6(7) . . ?
C5_2 C6_2 C7_2 119.0(7) . . ?
C8_2 C7_2 O2_2 115.8(5) . . ?
C8_2 C7_2 C6_2 122.2(7) . . ?
O2_2 C7_2 C6_2 122.0(7) . . ?
C9_2 C8_2 C7_2 118.1(5) . . ?
C9_2 C8_2 C15_2 120.8(6) . . ?
C7_2 C8_2 C15_2 121.2(6) . . ?
C8_2 C9_2 C10_2 120.7(7) . . ?
O3_2 C10_2 C5_2 116.6(6) . . ?
O3_2 C10_2 C9_2 123.4(7) . . ?
C5_2 C10_2 C9_2 120.0(7) . . ?
O1_2 C11_2 C12_2 97.4(11) . . ?
O1_2 C11_2 C12A_2 105.8(13) . . ?
O2_2 C13_2 C14_2 108.2(6) . . ?
C16_2 C15_2 C8_2 112.8(4) . . ?
C17_2 C16_2 C21_2 119.2(5) . . ?
C17_2 C16_2 C15_2 120.6(5) . . ?
C21_2 C16_2 C15_2 120.2(6) . . ?
C16_2 C17_2 C18_2 120.8(5) . . ?
O4_2 C18_2 C19_2 116.2(5) . . ?
O4_2 C18_2 C17_2 124.0(5) . . ?
C19_2 C18_2 C17_2 119.8(6) . . ?
C20_2 C19_2 C18_2 118.6(5) . . ?
C20_2 C19_2 C26_2 120.3(4) . . ?
C18_2 C19_2 C26_2 121.0(5) . . ?
C19_2 C20_2 C21_2 122.3(5) . . ?
O5_2 C21_2 C16_2 116.6(5) . . ?
O5_2 C21_2 C20_2 124.1(5) . . ?
C16_2 C21_2 C20_2 119.3(6) . . ?
O3_2 C22_2 C23_2 107.3(7) . . ?
O4_2 C24_2 C25_2 108.2(7) . . ?
C19_2 C26_2 C19_2 109.8(5) . 2_656 ?
O5_2 C27_2 C28_2 107.2(5) . . ?
C2_2 O1_2 C11_2 126.7(8) . . ?
C7_2 O2_2 C13_2 117.9(5) . . ?
C10_2 O3_2 C22_2 119.8(6) . . ?
C24_2 O4_2 C18_2 119.7(5) . . ?
C21_2 O5_2 C27_2 117.8(4) . . ?
O1_1 C1_1 C2_1 122.6(9) . . ?
O1_1 C1_1 C6_1 122.3(9) . . ?
C2_1 C1_1 C6_1 115.2(11) . . ?
C3_1 C2_1 C1_1 123.0(7) . . ?
C2_1 C3_1 C4_1 123.8(7) . . ?
O2_1 C4_1 C5_1 122.4(9) . . ?
O2_1 C4_1 C3_1 123.0(9) . . ?
C5_1 C4_1 C3_1 114.6(11) . . ?
C6_1 C5_1 C10_1 120.0 . . ?
C6_1 C5_1 C4_1 122.4(7) . . ?
C10_1 C5_1 C4_1 117.6(7) . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C7_1 C6_1 C1_1 118.9(7) . . ?
C5_1 C6_1 C1_1 121.1(7) . . ?
C8_1 C7_1 C6_1 120.0 . . ?
C7_1 C8_1 C9_1 120.0 . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C9_1 C10_1 C5_1 120.0 . . ?

####################################################################### 
# 
# 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_cu_20231205_ZJLG_SL_HG_TOB_P5_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2380864'
loop_
_audit_author_name
_audit_author_address
'aopu wang'
;Zhejiang SciTech University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C244 H322 Cl4 O42'
_chemical_formula_moiety         ?
_chemical_formula_weight         4068.80
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   46.908(4)
_cell_length_b                   15.5822(16)
_cell_length_c                   16.4942(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.710(7)
_cell_angle_gamma                90
_cell_volume                     12015(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7284
_cell_measurement_theta_min      2.835
_cell_measurement_theta_max      56.686
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             4380
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            55416
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         59.294
_diffrn_reflns_theta_full        59.294
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.794
_reflns_number_total             27761
_reflns_number_gt                13943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_max     0.605
_reflns_Friedel_fraction_full    0.605
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 && ToolAlignment 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         27761
_refine_ls_number_parameters     2693
_refine_ls_number_restraints     3761
_refine_ls_R_factor_all          0.2230
_refine_ls_R_factor_gt           0.1476
_refine_ls_wR_factor_ref         0.3952
_refine_ls_wR_factor_gt          0.3423
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.61(13)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
Cl Cl 0.3639 0.7018 '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'

_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_
_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
C1A_1 C 0.7106(2) 0.6387(8) 0.6154(8) 0.048(4) Uani 1 1 d D U . . .
C2A_1 C 0.7255(2) 0.5887(8) 0.6743(8) 0.052(4) Uani 1 1 d D U . . .
C3A_1 C 0.7096(2) 0.5284(8) 0.7159(8) 0.050(4) Uani 1 1 d D U . . .
H3A_1 H 0.719053 0.494852 0.758140 0.060 Uiso 1 1 calc R U . . .
C4A_1 C 0.6808(2) 0.5173(8) 0.6964(7) 0.046(4) Uani 1 1 d D U . . .
C5A_1 C 0.6662(2) 0.5647(7) 0.6334(7) 0.037(3) Uani 1 1 d D U . . .
C6A_1 C 0.6818(2) 0.6254(8) 0.5930(8) 0.046(4) Uani 1 1 d D U . . .
H6A_1 H 0.672622 0.657805 0.549613 0.056 Uiso 1 1 calc R U . . .
C7A_1 C 0.7570(3) 0.6035(10) 0.6983(9) 0.061(4) Uani 1 1 d D U . . .
H7AA_1 H 0.765977 0.548540 0.716506 0.073 Uiso 1 1 calc R U . . .
H7AB_1 H 0.766434 0.623394 0.650174 0.073 Uiso 1 1 calc R U . . .
C8A_1 C 0.7145(3) 0.7480(11) 0.5116(9) 0.060(4) Uani 1 1 d D U . . .
H8AA_1 H 0.699521 0.786616 0.529449 0.072 Uiso 1 1 calc R U . . .
H8AB_1 H 0.705801 0.708954 0.469148 0.072 Uiso 1 1 calc R U . . .
C9A_1 C 0.7382(4) 0.7988(13) 0.4794(12) 0.076(6) Uani 1 1 d D U . . .
H9AA_1 H 0.730591 0.833140 0.432853 0.115 Uiso 1 1 calc R U . . .
H9AB_1 H 0.746660 0.836827 0.522204 0.115 Uiso 1 1 calc R U . . .
H9AC_1 H 0.752907 0.759579 0.462224 0.115 Uiso 1 1 calc R U . . .
C10A_1 C 0.6776(3) 0.4230(12) 0.8106(9) 0.064(5) Uani 1 1 d D U . . .
H10A_1 H 0.686482 0.468401 0.846248 0.076 Uiso 1 1 calc R U . . .
H10B_1 H 0.692613 0.381431 0.798080 0.076 Uiso 1 1 calc R U . . .
C11A_1 C 0.6543(4) 0.3787(13) 0.8511(12) 0.073(6) Uani 1 1 d D U . . .
H11A_1 H 0.662219 0.352466 0.902023 0.110 Uiso 1 1 calc R U . . .
H11B_1 H 0.639579 0.420671 0.862914 0.110 Uiso 1 1 calc R U . . .
H11C_1 H 0.645677 0.334154 0.814997 0.110 Uiso 1 1 calc R U . . .
O1A_1 O 0.7274(2) 0.6996(6) 0.5794(6) 0.055(3) Uani 1 1 d D U . . .
O2A_1 O 0.6642(2) 0.4600(7) 0.7361(6) 0.061(3) Uani 1 1 d D U . . .
C1B_1 C 0.7668(5) 0.8181(6) 0.8054(6) 0.062(4) Uani 1 1 d D U . . .
C2B_1 C 0.7667(4) 0.7974(7) 0.8877(6) 0.059(4) Uani 1 1 d D U . . .
C3B_1 C 0.7657(5) 0.7098(6) 0.9082(7) 0.065(5) Uani 1 1 d D U . . .
H3B_1 H 0.767486 0.693233 0.963848 0.079 Uiso 1 1 calc R U . . .
C4B_1 C 0.7620(5) 0.6477(6) 0.8488(6) 0.058(4) Uani 1 1 d D U . . .
C5B_1 C 0.7618(4) 0.6690(7) 0.7655(6) 0.056(4) Uani 1 1 d D U . . .
C6B_1 C 0.7640(4) 0.7553(6) 0.7454(7) 0.053(4) Uani 1 1 d D U . . .
H6B_1 H 0.763454 0.771637 0.689772 0.064 Uiso 1 1 calc R U . . .
C7B_1 C 0.7689(4) 0.8656(9) 0.9537(9) 0.067(5) Uani 1 1 d D U . . .
H7BA_1 H 0.779244 0.916282 0.935096 0.081 Uiso 1 1 calc R U . . .
H7BB_1 H 0.779531 0.842806 1.003359 0.081 Uiso 1 1 calc R U . . .
C8B_1 C 0.7592(5) 0.9318(9) 0.7049(8) 0.073(5) Uani 1 1 d D U . . .
H8BA_1 H 0.740146 0.909655 0.685048 0.088 Uiso 1 1 calc R U . . .
H8BB_1 H 0.773522 0.909399 0.669313 0.088 Uiso 1 1 calc R U . . .
C9B_1 C 0.7593(5) 1.0281(9) 0.7043(13) 0.078(6) Uani 1 1 d D U . . .
H9BA_1 H 0.754499 1.048643 0.648677 0.117 Uiso 1 1 calc R U . . .
H9BB_1 H 0.745045 1.049331 0.739718 0.117 Uiso 1 1 calc R U . . .
H9BC_1 H 0.778265 1.049076 0.724057 0.117 Uiso 1 1 calc R U . . .
C10B_1 C 0.7604(5) 0.5368(9) 0.9492(7) 0.066(5) Uani 1 1 d D U . . .
H10C_1 H 0.745940 0.569641 0.976784 0.079 Uiso 1 1 calc R U . . .
H10D_1 H 0.779517 0.548002 0.977161 0.079 Uiso 1 1 calc R U . . .
C11B_1 C 0.7538(5) 0.4435(10) 0.9492(13) 0.082(6) Uani 1 1 d D U . . .
H11D_1 H 0.753856 0.423075 1.005457 0.122 Uiso 1 1 calc R U . . .
H11E_1 H 0.734844 0.433703 0.920960 0.122 Uiso 1 1 calc R U . . .
H11F_1 H 0.768214 0.412198 0.921335 0.122 Uiso 1 1 calc R U . . .
O1B_1 O 0.7664(3) 0.9057(6) 0.7879(6) 0.072(4) Uani 1 1 d D U . . .
O2B_1 O 0.7597(3) 0.5604(6) 0.8633(6) 0.070(4) Uani 1 1 d D U . . .
C1C_1 C 0.6966(3) 0.9795(8) 0.9429(8) 0.054(4) Uani 1 1 d D U . . .
C2C_1 C 0.6823(2) 0.9401(8) 1.0043(8) 0.052(4) Uani 1 1 d D U . . .
C3C_1 C 0.6966(3) 0.8723(8) 1.0465(9) 0.055(4) Uani 1 1 d D U . . .
H3C_1 H 0.686806 0.840774 1.085101 0.066 Uiso 1 1 calc R U . . .
C4C_1 C 0.7243(3) 0.8502(8) 1.0337(8) 0.054(4) Uani 1 1 d D U . . .
C5C_1 C 0.7386(3) 0.8915(8) 0.9726(8) 0.058(4) Uani 1 1 d D U . . .
C6C_1 C 0.7244(3) 0.9573(8) 0.9291(9) 0.054(4) Uani 1 1 d D U . . .
H6C_1 H 0.733900 0.987543 0.889246 0.065 Uiso 1 1 calc R U . . .
C7C_1 C 0.6516(2) 0.9624(9) 1.0179(9) 0.054(4) Uani 1 1 d D U . . .
H7CA_1 H 0.648209 0.949456 1.075106 0.065 Uiso 1 1 calc R U . . .
H7CB_1 H 0.648755 1.024871 1.009546 0.065 Uiso 1 1 calc R U . . .
C8C_1 C 0.6914(5) 1.0708(12) 0.8250(8) 0.075(5) Uani 1 1 d D U . . .
H8CA_1 H 0.690767 1.019025 0.790033 0.090 Uiso 1 1 calc R U . . .
H8CB_1 H 0.711325 1.092571 0.830249 0.090 Uiso 1 1 calc R U . . .
C9C_1 C 0.6717(5) 1.1381(11) 0.7877(11) 0.079(7) Uani 1 1 d D U . . .
H9CA_1 H 0.677477 1.153315 0.733810 0.118 Uiso 1 1 calc R U . . .
H9CB_1 H 0.652071 1.115855 0.782430 0.118 Uiso 1 1 calc R U . . .
H9CC_1 H 0.672561 1.189156 0.822512 0.118 Uiso 1 1 calc R U . . .
C10C_1 C 0.7281(4) 0.7472(13) 1.1451(10) 0.072(5) Uani 1 1 d D U . . .
H10E_1 H 0.710662 0.713444 1.129023 0.087 Uiso 1 1 calc R U . . .
H10F_1 H 0.723197 0.792431 1.183826 0.087 Uiso 1 1 calc R U . . .
C11C_1 C 0.7512(5) 0.6905(15) 1.1827(15) 0.105(8) Uani 1 1 d D U . . .
H11G_1 H 0.744698 0.662983 1.231243 0.157 Uiso 1 1 calc R U . . .
H11H_1 H 0.755833 0.646458 1.143434 0.157 Uiso 1 1 calc R U . . .
H11I_1 H 0.768297 0.724996 1.197926 0.157 Uiso 1 1 calc R U . . .
O1C_1 O 0.6824(3) 1.0495(6) 0.9043(6) 0.059(3) Uani 1 1 d D U . . .
O2C_1 O 0.7396(3) 0.7850(7) 1.0742(6) 0.062(3) Uani 1 1 d D U . . .
C1D_1 C 0.6005(3) 0.9033(6) 0.8351(6) 0.043(4) Uani 1 1 d D U . . .
C2D_1 C 0.5883(3) 0.8263(7) 0.8598(6) 0.051(4) Uani 1 1 d D U . . .
C3D_1 C 0.5985(3) 0.7937(8) 0.9360(6) 0.055(4) Uani 1 1 d D U . . .
H3D_1 H 0.591086 0.740574 0.953424 0.067 Uiso 1 1 calc R U . . .
C4D_1 C 0.6185(3) 0.8354(7) 0.9862(6) 0.056(4) Uani 1 1 d D U . . .
C5D_1 C 0.6299(3) 0.9151(6) 0.9629(6) 0.045(4) Uani 1 1 d D U . . .
C6D_1 C 0.6205(3) 0.9457(7) 0.8862(6) 0.049(4) Uani 1 1 d D U . . .
H6D_1 H 0.628214 0.998084 0.868278 0.058 Uiso 1 1 calc R U . . .
C7D_1 C 0.5672(3) 0.7761(9) 0.8041(8) 0.054(4) Uani 1 1 d D U . . .
H7DA_1 H 0.555302 0.816193 0.769126 0.065 Uiso 1 1 calc R U . . .
H7DB_1 H 0.554309 0.742851 0.837037 0.065 Uiso 1 1 calc R U . . .
C8D_1 C 0.6003(4) 1.0132(7) 0.7314(7) 0.051(4) Uani 1 1 d D U . . .
H8DA_1 H 0.621420 1.012086 0.731419 0.062 Uiso 1 1 calc R U . . .
H8DB_1 H 0.594968 1.059640 0.768250 0.062 Uiso 1 1 calc R U . . .
C9D_1 C 0.5871(4) 1.0286(9) 0.6476(8) 0.056(5) Uani 1 1 d D U . . .
H9DA_1 H 0.593703 1.083720 0.627628 0.085 Uiso 1 1 calc R U . . .
H9DB_1 H 0.592539 0.982427 0.611682 0.085 Uiso 1 1 calc R U . . .
H9DC_1 H 0.566192 1.029792 0.648367 0.085 Uiso 1 1 calc R U . . .
C10D_1 C 0.6120(4) 0.7320(9) 1.0883(8) 0.079(5) Uani 1 1 d D U . . .
H10G_1 H 0.614650 0.681854 1.052752 0.094 Uiso 1 1 calc R U . . .
H10H_1 H 0.591397 0.745972 1.086326 0.094 Uiso 1 1 calc R U . . .
C11D_1 C 0.6237(4) 0.7140(13) 1.1734(9) 0.072(5) Uani 1 1 d D U . . .
H11J_1 H 0.613629 0.664895 1.194728 0.108 Uiso 1 1 calc R U . . .
H11K_1 H 0.644166 0.700767 1.174031 0.108 Uiso 1 1 calc R U . . .
H11L_1 H 0.621060 0.764479 1.207392 0.108 Uiso 1 1 calc R U . . .
O1D_1 O 0.5899(2) 0.9313(5) 0.7585(5) 0.047(3) Uani 1 1 d D U . . .
O2D_1 O 0.6285(3) 0.8059(5) 1.0627(5) 0.063(3) Uani 1 1 d D U . . .
C1E_1 C 0.6068(3) 0.6886(6) 0.6299(7) 0.042(3) Uani 1 1 d D U . . .
C2E_1 C 0.6165(3) 0.6088(6) 0.6590(7) 0.044(4) Uani 1 1 d D U . . .
C3E_1 C 0.6063(3) 0.5787(7) 0.7319(7) 0.045(4) Uani 1 1 d D U . . .
H3E_1 H 0.609983 0.521172 0.748816 0.054 Uiso 1 1 calc R U . . .
C4E_1 C 0.5910(3) 0.6324(6) 0.7788(7) 0.044(3) Uani 1 1 d D U . . .
C5E_1 C 0.5831(4) 0.7152(6) 0.7512(7) 0.043(3) Uani 1 1 d D U . . .
C6E_1 C 0.5900(3) 0.7413(7) 0.6749(7) 0.046(4) Uani 1 1 d D U . . .
H6E_1 H 0.583405 0.794981 0.653444 0.055 Uiso 1 1 calc R U . . .
C7E_1 C 0.6347(3) 0.5507(7) 0.6103(8) 0.042(3) Uani 1 1 d D U . . .
H7EA_1 H 0.629806 0.490041 0.620316 0.050 Uiso 1 1 calc R U . . .
H7EB_1 H 0.630524 0.562449 0.551563 0.050 Uiso 1 1 calc R U . . .
C8E_1 C 0.6065(4) 0.7942(7) 0.5220(8) 0.047(4) Uani 1 1 d D U . . .
H8EA_1 H 0.611439 0.841790 0.560398 0.056 Uiso 1 1 calc R U . . .
H8EB_1 H 0.585442 0.792492 0.510737 0.056 Uiso 1 1 calc R U . . .
C9E_1 C 0.6206(4) 0.8072(11) 0.4447(9) 0.057(5) Uani 1 1 d D U . . .
H9EA_1 H 0.614066 0.861504 0.419573 0.085 Uiso 1 1 calc R U . . .
H9EB_1 H 0.641375 0.808840 0.456732 0.085 Uiso 1 1 calc R U . . .
H9EC_1 H 0.615494 0.759763 0.407293 0.085 Uiso 1 1 calc R U . . .
C10E_1 C 0.5884(4) 0.5246(7) 0.8828(9) 0.057(5) Uani 1 1 d D U . . .
H10I_1 H 0.609461 0.521358 0.893376 0.069 Uiso 1 1 calc R U . . .
H10J_1 H 0.582011 0.478783 0.843958 0.069 Uiso 1 1 calc R U . . .
C11E_1 C 0.5742(5) 0.5154(11) 0.9604(9) 0.064(5) Uani 1 1 d D U . . .
H11M_1 H 0.579220 0.459693 0.985165 0.096 Uiso 1 1 calc R U . . .
H11N_1 H 0.580723 0.561445 0.997977 0.096 Uiso 1 1 calc R U . . .
H11O_1 H 0.553427 0.519110 0.948838 0.096 Uiso 1 1 calc R U . . .
O1E_1 O 0.6169(2) 0.7133(5) 0.5564(5) 0.045(3) Uani 1 1 d D U . . .
O2E_1 O 0.5798(3) 0.6086(5) 0.8506(6) 0.057(3) Uani 1 1 d D U . . .
C1A_2 C 0.4268(3) 0.5233(9) 0.3795(9) 0.055(4) Uani 1 1 d D U . . .
C2A_2 C 0.4409(3) 0.5605(8) 0.4459(8) 0.048(4) Uani 1 1 d D U . . .
C3A_2 C 0.4264(3) 0.6298(8) 0.4830(9) 0.052(4) Uani 1 1 d D U . . .
H3A_2 H 0.436016 0.661945 0.525903 0.063 Uiso 1 1 calc R U . . .
C4A_2 C 0.3989(4) 0.6493(9) 0.4563(9) 0.058(4) Uani 1 1 d D U . . .
C5A_2 C 0.3841(3) 0.6094(9) 0.3904(9) 0.060(4) Uani 1 1 d D U . . .
C6A_2 C 0.3981(4) 0.5414(9) 0.3535(10) 0.058(4) Uani 1 1 d D U . . .
H6A_2 H 0.388330 0.508330 0.311548 0.070 Uiso 1 1 calc R U . . .
C7A_2 C 0.4713(3) 0.5374(9) 0.4751(9) 0.056(4) Uani 1 1 d D U . . .
H7AA_2 H 0.474235 0.475217 0.467034 0.067 Uiso 1 1 calc R U . . .
H7AB_2 H 0.474443 0.549614 0.534054 0.067 Uiso 1 1 calc R U . . .
C8A_2 C 0.4350(6) 0.4366(11) 0.2618(9) 0.075(6) Uani 1 1 d D U . . .
H8AA_2 H 0.441799 0.486445 0.231560 0.090 Uiso 1 1 calc R U . . .
H8AB_2 H 0.414302 0.429167 0.246969 0.090 Uiso 1 1 calc R U . . .
C9A_2 C 0.4508(6) 0.3576(12) 0.2405(12) 0.079(6) Uani 1 1 d D U . . .
H9AA_2 H 0.447619 0.346822 0.181946 0.118 Uiso 1 1 calc R U . . .
H9AB_2 H 0.471345 0.365581 0.255142 0.118 Uiso 1 1 calc R U . . .
H9AC_2 H 0.443943 0.308498 0.270499 0.118 Uiso 1 1 calc R U . . .
C10A_2 C 0.3957(5) 0.7517(12) 0.5654(10) 0.075(5) Uani 1 1 d D U . . .
H10A_2 H 0.414337 0.779313 0.558263 0.091 Uiso 1 1 calc R U . . .
H10B_2 H 0.398790 0.705074 0.605932 0.091 Uiso 1 1 calc R U . . .
C11A_2 C 0.3747(6) 0.8171(17) 0.5939(19) 0.115(9) Uani 1 1 d D U . . .
H11A_2 H 0.382327 0.841665 0.645906 0.172 Uiso 1 1 calc R U . . .
H11B_2 H 0.371848 0.862955 0.553310 0.172 Uiso 1 1 calc R U . . .
H11C_2 H 0.356365 0.789023 0.600782 0.172 Uiso 1 1 calc R U . . .
O1A_2 O 0.4401(3) 0.4508(6) 0.3480(6) 0.063(3) Uani 1 1 d D U . . .
O2A_2 O 0.3835(3) 0.7173(7) 0.4884(7) 0.070(3) Uani 1 1 d D U . . .
C1B_2 C 0.5225(3) 0.5970(8) 0.3166(8) 0.045(4) Uani 1 1 d D U . . .
C2B_2 C 0.5344(3) 0.6742(8) 0.3471(7) 0.041(3) Uani 1 1 d D U . . .
C3B_2 C 0.5253(4) 0.7055(8) 0.4188(8) 0.047(4) Uani 1 1 d D U . . .
H3B_2 H 0.533209 0.757742 0.440168 0.057 Uiso 1 1 calc R U . . .
C4B_2 C 0.5051(4) 0.6640(8) 0.4605(8) 0.052(4) Uani 1 1 d D U . . .
C5B_2 C 0.4928(4) 0.5875(8) 0.4300(8) 0.050(4) Uani 1 1 d D U . . .
C6B_2 C 0.5037(4) 0.5528(8) 0.3606(8) 0.044(4) Uani 1 1 d D U . . .
H6B_2 H 0.497965 0.496772 0.343502 0.053 Uiso 1 1 calc R U . . .
C7B_2 C 0.5555(3) 0.7241(9) 0.3004(9) 0.051(4) Uani 1 1 d D U . . .
H7BA_2 H 0.567159 0.683564 0.270933 0.061 Uiso 1 1 calc R U . . .
H7BB_2 H 0.568510 0.757080 0.339046 0.061 Uiso 1 1 calc R U . . .
C8B_2 C 0.5219(4) 0.4875(9) 0.2140(10) 0.056(4) Uani 1 1 d D U . . .
H8BA_2 H 0.500796 0.490383 0.203425 0.067 Uiso 1 1 calc R U . . .
H8BB_2 H 0.526681 0.441157 0.253780 0.067 Uiso 1 1 calc R U . . .
C9B_2 C 0.5358(5) 0.4708(11) 0.1352(10) 0.061(5) Uani 1 1 d D U . . .
H9BA_2 H 0.528884 0.416058 0.111774 0.091 Uiso 1 1 calc R U . . .
H9BB_2 H 0.530864 0.517225 0.096489 0.091 Uiso 1 1 calc R U . . .
H9BC_2 H 0.556619 0.468246 0.146591 0.091 Uiso 1 1 calc R U . . .
C10B_2 C 0.5096(6) 0.7726(10) 0.5618(11) 0.077(5) Uani 1 1 d D U . . .
H10C_2 H 0.530647 0.765193 0.564739 0.093 Uiso 1 1 calc R U . . .
H10D_2 H 0.504347 0.820078 0.523587 0.093 Uiso 1 1 calc R U . . .
C11B_2 C 0.5007(7) 0.7927(13) 0.6417(11) 0.107(9) Uani 1 1 d D U . . .
H11D_2 H 0.510045 0.845753 0.661713 0.160 Uiso 1 1 calc R U . . .
H11E_2 H 0.479893 0.800342 0.638251 0.160 Uiso 1 1 calc R U . . .
H11F_2 H 0.506114 0.745623 0.679278 0.160 Uiso 1 1 calc R U . . .
O1B_2 O 0.5331(3) 0.5693(6) 0.2450(6) 0.050(3) Uani 1 1 d D U . . .
O2B_2 O 0.4955(3) 0.6934(6) 0.5329(6) 0.067(3) Uani 1 1 d D U . . .
C1C_2 C 0.5154(3) 0.8115(7) 0.1092(7) 0.042(3) Uani 1 1 d D U . . .
C2C_2 C 0.5061(3) 0.8930(7) 0.1338(7) 0.039(3) Uani 1 1 d D U . . .
C3C_2 C 0.5164(4) 0.9195(8) 0.2111(8) 0.047(4) Uani 1 1 d D U . . .
H3C_2 H 0.512439 0.976503 0.227298 0.057 Uiso 1 1 calc R U . . .
C4C_2 C 0.5320(4) 0.8680(7) 0.2648(8) 0.048(4) Uani 1 1 d D U . . .
C5C_2 C 0.5400(4) 0.7852(7) 0.2402(7) 0.046(4) Uani 1 1 d D U . . .
C6C_2 C 0.5319(4) 0.7589(8) 0.1616(8) 0.051(4) Uani 1 1 d D U . . .
H6C_2 H 0.537672 0.704237 0.143540 0.061 Uiso 1 1 calc R U . . .
C7C_2 C 0.4874(3) 0.9502(8) 0.0754(8) 0.045(4) Uani 1 1 d D U . . .
H7CA_2 H 0.492209 1.011136 0.086855 0.054 Uiso 1 1 calc R U . . .
H7CB_2 H 0.491688 0.937759 0.018862 0.054 Uiso 1 1 calc R U . . .
C8C_2 C 0.5159(4) 0.7049(8) 0.0026(8) 0.049(4) Uani 1 1 d D U . . .
H8CA_2 H 0.509586 0.657825 0.037247 0.059 Uiso 1 1 calc R U . . .
H8CB_2 H 0.537036 0.704691 0.004957 0.059 Uiso 1 1 calc R U . . .
C9C_2 C 0.5033(4) 0.6938(10) -0.0841(8) 0.055(5) Uani 1 1 d D U . . .
H9CA_2 H 0.509671 0.638951 -0.105527 0.082 Uiso 1 1 calc R U . . .
H9CB_2 H 0.482366 0.694227 -0.085497 0.082 Uiso 1 1 calc R U . . .
H9CC_2 H 0.509674 0.740853 -0.117622 0.082 Uiso 1 1 calc R U . . .
C10C_2 C 0.5344(4) 0.9753(8) 0.3728(8) 0.055(4) Uani 1 1 d D U . . .
H10E_2 H 0.513503 0.977363 0.377369 0.066 Uiso 1 1 calc R U . . .
H10F_2 H 0.539616 1.021609 0.335643 0.066 Uiso 1 1 calc R U . . .
C11C_2 C 0.5502(4) 0.9855(11) 0.4542(9) 0.059(5) Uani 1 1 d D U . . .
H11G_2 H 0.545333 1.040984 0.477501 0.089 Uiso 1 1 calc R U . . .
H11H_2 H 0.544849 0.939182 0.490141 0.089 Uiso 1 1 calc R U . . .
H11I_2 H 0.570826 0.983198 0.448631 0.089 Uiso 1 1 calc R U . . .
O1C_2 O 0.5054(3) 0.7882(5) 0.0302(5) 0.045(3) Uani 1 1 d D U . . .
O2C_2 O 0.5429(3) 0.8906(6) 0.3419(6) 0.056(3) Uani 1 1 d D U . . .
C1D_2 C 0.4120(3) 0.8634(8) 0.0419(8) 0.046(4) Uani 1 1 d D U . . .
C2D_2 C 0.3972(3) 0.9091(8) 0.0992(9) 0.050(4) Uani 1 1 d D U . . .
C3D_2 C 0.4128(3) 0.9716(9) 0.1437(10) 0.052(4) Uani 1 1 d D U . . .
H3D_2 H 0.402984 1.008613 0.177707 0.063 Uiso 1 1 calc R U . . .
C4D_2 C 0.4415(3) 0.9824(9) 0.1409(9) 0.051(4) Uani 1 1 d D U . . .
C5D_2 C 0.4565(3) 0.9371(8) 0.0828(8) 0.046(4) Uani 1 1 d D U . . .
C6D_2 C 0.4407(3) 0.8749(8) 0.0379(9) 0.044(4) Uani 1 1 d D U . . .
H6D_2 H 0.450396 0.838777 0.002806 0.053 Uiso 1 1 calc R U . . .
C7D_2 C 0.3658(4) 0.8977(10) 0.1062(10) 0.062(4) Uani 1 1 d D U . . .
H7DA_2 H 0.356340 0.880105 0.052921 0.075 Uiso 1 1 calc R U . . .
H7DB_2 H 0.357306 0.952854 0.121834 0.075 Uiso 1 1 calc R U . . .
C8D_2 C 0.4085(4) 0.7537(12) -0.0641(11) 0.071(5) Uani 1 1 d D U . . .
H8DA_2 H 0.424388 0.717587 -0.040027 0.085 Uiso 1 1 calc R U . . .
H8DB_2 H 0.416072 0.793112 -0.104278 0.085 Uiso 1 1 calc R U . . .
C9D_2 C 0.3850(5) 0.6993(12) -0.1033(14) 0.083(7) Uani 1 1 d D U . . .
H9DA_2 H 0.392433 0.664909 -0.146673 0.124 Uiso 1 1 calc R U . . .
H9DB_2 H 0.377768 0.661091 -0.062502 0.124 Uiso 1 1 calc R U . . .
H9DC_2 H 0.369501 0.736158 -0.126365 0.124 Uiso 1 1 calc R U . . .
C10D_2 C 0.4451(4) 1.0813(12) 0.2538(10) 0.066(5) Uani 1 1 d D U . . .
H10G_2 H 0.434265 1.038465 0.283210 0.079 Uiso 1 1 calc R U . . .
H10H_2 H 0.431646 1.126404 0.232521 0.079 Uiso 1 1 calc R U . . .
C11D_2 C 0.4678(4) 1.1199(12) 0.3100(11) 0.069(5) Uani 1 1 d D U . . .
H11J_2 H 0.459130 1.147690 0.355253 0.103 Uiso 1 1 calc R U . . .
H11K_2 H 0.480982 1.074868 0.331291 0.103 Uiso 1 1 calc R U . . .
H11L_2 H 0.478370 1.162570 0.280738 0.103 Uiso 1 1 calc R U . . .
O1D_2 O 0.3956(3) 0.8013(7) -0.0018(7) 0.057(3) Uani 1 1 d D U . . .
O2D_2 O 0.4581(3) 1.0404(6) 0.1873(7) 0.061(3) Uani 1 1 d D U . . .
C1E_2 C 0.3576(5) 0.6819(8) 0.2096(9) 0.060(4) Uani 1 1 d D U . . .
C2E_2 C 0.3569(4) 0.7028(8) 0.2900(8) 0.058(4) Uani 1 1 d D U . . .
C3E_2 C 0.3569(5) 0.7923(9) 0.3119(9) 0.064(5) Uani 1 1 d D U . . .
H3E_2 H 0.355291 0.809818 0.366472 0.077 Uiso 1 1 calc R U . . .
C4E_2 C 0.3595(5) 0.8512(8) 0.2513(8) 0.060(4) Uani 1 1 d D U . . .
C5E_2 C 0.3607(4) 0.8294(9) 0.1702(9) 0.059(4) Uani 1 1 d D U . . .
C6E_2 C 0.3597(4) 0.7431(9) 0.1489(10) 0.062(4) Uani 1 1 d D U . . .
H6E_2 H 0.360402 0.726095 0.093752 0.075 Uiso 1 1 calc R U . . .
C7E_2 C 0.3549(4) 0.6364(10) 0.3576(10) 0.069(5) Uani 1 1 d D U . . .
H7EA_2 H 0.344549 0.661369 0.401936 0.082 Uiso 1 1 calc R U . . .
H7EB_2 H 0.344075 0.585768 0.335923 0.082 Uiso 1 1 calc R U . . .
C8E_2 C 0.3598(6) 0.5710(11) 0.1091(11) 0.085(6) Uani 1 1 d D U . . .
H8EA_2 H 0.376149 0.601325 0.087948 0.102 Uiso 1 1 calc R U . . .
H8EB_2 H 0.342100 0.587322 0.075627 0.102 Uiso 1 1 calc R U . . .
C9E_2 C 0.3642(6) 0.4758(11) 0.1065(18) 0.108(9) Uani 1 1 d D U . . .
H9EA_2 H 0.365893 0.457779 0.050181 0.162 Uiso 1 1 calc R U . . .
H9EB_2 H 0.381679 0.460680 0.139915 0.162 Uiso 1 1 calc R U . . .
H9EC_2 H 0.347798 0.446747 0.127655 0.162 Uiso 1 1 calc R U . . .
C10E_2 C 0.3593(6) 0.9666(9) 0.3509(10) 0.074(5) Uani 1 1 d D U . . .
H10I_2 H 0.373306 0.935704 0.388560 0.089 Uiso 1 1 calc R U . . .
H10J_2 H 0.339867 0.956020 0.367891 0.089 Uiso 1 1 calc R U . . .
C11E_2 C 0.3658(6) 1.0620(9) 0.3514(14) 0.082(7) Uani 1 1 d D U . . .
H11M_2 H 0.364705 1.084774 0.406384 0.123 Uiso 1 1 calc R U . . .
H11N_2 H 0.385093 1.071290 0.334255 0.123 Uiso 1 1 calc R U . . .
H11O_2 H 0.351836 1.091496 0.313697 0.123 Uiso 1 1 calc R U . . .
O1E_2 O 0.3574(3) 0.5931(7) 0.1942(7) 0.069(3) Uani 1 1 d D U . . .
O2E_2 O 0.3614(4) 0.9386(6) 0.2690(7) 0.071(4) Uani 1 1 d D U . . .
C1A_3 C 0.8865(4) 0.0212(15) 0.8476(14) 0.098(6) Uani 1 1 d D U . . .
C2A_3 C 0.9003(4) 0.0648(16) 0.7929(14) 0.106(6) Uani 1 1 d D U . . .
C3A_3 C 0.8853(4) 0.1290(16) 0.7456(14) 0.108(7) Uani 1 1 d D U . . .
H3A_3 H 0.894467 0.158036 0.704207 0.130 Uiso 1 1 calc R U . . .
C4A_3 C 0.8573(5) 0.1494(16) 0.7596(14) 0.106(6) Uani 1 1 d D U . . .
C5A_3 C 0.8441(4) 0.1108(15) 0.8209(14) 0.103(6) Uani 1 1 d D U . . .
C6A_3 C 0.8582(4) 0.0439(16) 0.8629(15) 0.106(7) Uani 1 1 d D U . . .
H6A_3 H 0.848782 0.013022 0.902461 0.127 Uiso 1 1 calc R U . . .
C7A_3 C 0.9306(4) 0.0385(17) 0.7748(15) 0.114(7) Uani 1 1 d D U . . .
H7AA_3 H 0.933111 -0.024057 0.783210 0.137 Uiso 1 1 calc R U . . .
H7AB_3 H 0.933568 0.051505 0.717316 0.137 Uiso 1 1 calc R U . . .
C8A_3 C 0.8955(7) -0.0656(19) 0.9710(14) 0.123(8) Uani 1 1 d D U . . .
H8AA_3 H 0.874706 -0.070277 0.976185 0.147 Uiso 1 1 calc R U . . .
H8AB_3 H 0.902905 -0.017321 1.005702 0.147 Uiso 1 1 calc R U . . .
C9A_3 C 0.9096(6) -0.1458(17) 1.0004(14) 0.106(8) Uani 1 1 d D U . . .
H9AA_3 H 0.905830 -0.155609 1.057180 0.159 Uiso 1 1 calc R U . . .
H9AB_3 H 0.902106 -0.194003 0.966942 0.159 Uiso 1 1 calc R U . . .
H9AC_3 H 0.930300 -0.141055 0.996455 0.159 Uiso 1 1 calc R U . . .
C10A_3 C 0.8540(7) 0.246(2) 0.6470(17) 0.141(9) Uani 1 1 d D U . . .
H10A_3 H 0.856603 0.197741 0.609403 0.169 Uiso 1 1 calc R U . . .
H10B_3 H 0.872728 0.274705 0.659371 0.169 Uiso 1 1 calc R U . . .
C11A_3 C 0.8324(8) 0.309(2) 0.6095(18) 0.150(13) Uani 1 1 d D U . . .
H11A_3 H 0.839045 0.331329 0.558841 0.224 Uiso 1 1 calc R U . . .
H11B_3 H 0.814032 0.279569 0.597684 0.224 Uiso 1 1 calc R U . . .
H11C_3 H 0.830075 0.356143 0.647398 0.224 Uiso 1 1 calc R U . . .
O1A_3 O 0.9002(4) -0.0479(12) 0.8895(11) 0.114(5) Uani 1 1 d D U . . .
O2A_3 O 0.8429(4) 0.2160(14) 0.7203(12) 0.131(6) Uani 1 1 d D U . . .
C1B_3 C 0.9828(6) 0.0924(16) 0.9570(14) 0.120(7) Uani 1 1 d D U . . .
C2B_3 C 0.9946(5) 0.1698(15) 0.9342(13) 0.116(7) Uani 1 1 d D U . . .
C3B_3 C 0.9869(6) 0.2027(19) 0.8565(15) 0.136(8) Uani 1 1 d D U . . .
H3B_3 H 0.996576 0.251257 0.837269 0.164 Uiso 1 1 calc DR U . . .
C4B_3 C 0.9652(6) 0.1644(17) 0.8082(14) 0.124(7) Uani 1 1 d D U . . .
C5B_3 C 0.9526(5) 0.0872(16) 0.8309(13) 0.114(7) Uani 1 1 d D U . . .
C6B_3 C 0.9624(5) 0.0509(16) 0.9051(13) 0.108(7) Uani 1 1 d D U . . .
H6B_3 H 0.954994 -0.002911 0.920568 0.130 Uiso 1 1 calc R U . . .
C7B_3 C 1.0168(4) 0.2198(16) 0.9876(15) 0.112(7) Uani 1 1 d D U . . .
H7BA_3 H 1.028679 0.179816 1.022633 0.135 Uiso 1 1 calc R U . . .
H7BB_3 H 1.029457 0.251868 0.953254 0.135 Uiso 1 1 calc R U . . .
C8B_3 C 0.9827(5) -0.0225(17) 1.0567(15) 0.117(8) Uani 1 1 d D U . . .
H8BA_3 H 0.991409 -0.065455 1.021981 0.140 Uiso 1 1 calc R U . . .
H8BB_3 H 0.961661 -0.029197 1.050706 0.140 Uiso 1 1 calc R U . . .
C9B_3 C 0.9942(6) -0.032(2) 1.1452(14) 0.127(10) Uani 1 1 d D U . . .
H9BA_3 H 0.989576 -0.089246 1.164782 0.191 Uiso 1 1 calc R U . . .
H9BB_3 H 1.015049 -0.024382 1.149602 0.191 Uiso 1 1 calc R U . . .
H9BC_3 H 0.985521 0.011607 1.178114 0.191 Uiso 1 1 calc R U . . .
C10B_3 C 0.9595(7) 0.282(2) 0.709(2) 0.191(12) Uani 1 1 d D U . . .
H10C_3 H 0.941325 0.308401 0.686684 0.229 Uiso 1 1 calc R U . . .
H10D_3 H 0.967285 0.315504 0.756298 0.229 Uiso 1 1 calc DR U . . .
C11B_3 C 0.9798(11) 0.279(3) 0.647(3) 0.210(17) Uani 1 1 d D U . . .
H11D_3 H 0.983621 0.338100 0.629530 0.316 Uiso 1 1 calc R U . . .
H11E_3 H 0.997626 0.252929 0.669732 0.316 Uiso 1 1 calc R U . . .
H11F_3 H 0.971782 0.245857 0.600425 0.316 Uiso 1 1 calc R U . . .
O1B_3 O 0.9911(4) 0.0645(14) 1.0359(11) 0.133(6) Uani 1 1 d D U . . .
O2B_3 O 0.9546(6) 0.1935(16) 0.7324(13) 0.162(8) Uani 1 1 d D U . . .
C1C_3 C 0.9757(5) 0.3057(14) 1.1598(13) 0.111(7) Uani 1 1 d D U . . .
C2C_3 C 0.9690(5) 0.3916(14) 1.1344(13) 0.101(6) Uani 1 1 d D U . . .
C3C_3 C 0.9774(5) 0.4147(16) 1.0592(13) 0.108(7) Uani 1 1 d D U . . .
H3C_3 H 0.971572 0.469279 1.038279 0.130 Uiso 1 1 calc R U . . .
C4C_3 C 0.9937(5) 0.3645(14) 1.0126(13) 0.106(6) Uani 1 1 d D U . . .
C5C_3 C 1.0013(5) 0.2814(14) 1.0396(13) 0.110(7) Uani 1 1 d D U . . .
C6C_3 C 0.9916(5) 0.2548(16) 1.1127(14) 0.109(7) Uani 1 1 d D U . . .
H6C_3 H 0.996156 0.198358 1.131139 0.131 Uiso 1 1 calc R U . . .
C7C_3 C 0.9493(4) 0.4440(18) 1.1826(16) 0.124(8) Uani 1 1 d D U . . .
H7CA_3 H 0.952784 0.428380 1.240806 0.149 Uiso 1 1 calc R U . . .
H7CB_3 H 0.954251 0.505378 1.177347 0.149 Uiso 1 1 calc R U . . .
C8C_3 C 0.9774(6) 0.2069(17) 1.2719(16) 0.119(8) Uani 1 1 d D U . . .
H8CA_3 H 0.998308 0.212374 1.284833 0.143 Uiso 1 1 calc R U . . .
H8CB_3 H 0.973796 0.158021 1.234126 0.143 Uiso 1 1 calc R U . . .
C9C_3 C 0.9629(6) 0.1923(18) 1.3479(16) 0.114(9) Uani 1 1 d D U . . .
H9CA_3 H 0.970222 0.139547 1.374308 0.171 Uiso 1 1 calc R U . . .
H9CB_3 H 0.966632 0.240969 1.384858 0.171 Uiso 1 1 calc R U . . .
H9CC_3 H 0.942214 0.186826 1.334347 0.171 Uiso 1 1 calc R U . . .
C10C_3 C 0.9955(6) 0.4726(17) 0.9073(16) 0.112(8) Uani 1 1 d D U . . .
H10E_3 H 1.002231 0.516944 0.947519 0.135 Uiso 1 1 calc R U . . .
H10F_3 H 0.974493 0.477436 0.897731 0.135 Uiso 1 1 calc R U . . .
C11C_3 C 1.0087(6) 0.487(2) 0.8308(14) 0.114(9) Uani 1 1 d D U . . .
H11G_3 H 1.003546 0.544255 0.809734 0.171 Uiso 1 1 calc R U . . .
H11H_3 H 1.029590 0.482980 0.840588 0.171 Uiso 1 1 calc R U . . .
H11I_3 H 1.001906 0.443547 0.790895 0.171 Uiso 1 1 calc R U . . .
O1C_3 O 0.9658(4) 0.2863(12) 1.2343(11) 0.120(6) Uani 1 1 d D U . . .
O2C_3 O 1.0031(4) 0.3876(13) 0.9394(11) 0.118(6) Uani 1 1 d D U . . .
C1D_3 C 0.8737(4) 0.3593(16) 1.1766(14) 0.104(6) Uani 1 1 d D U . . .
C2D_3 C 0.8589(4) 0.4091(15) 1.1158(13) 0.095(6) Uani 1 1 d D U . . .
C3D_3 C 0.8743(4) 0.4744(17) 1.0809(16) 0.111(7) Uani 1 1 d D U . . .
H3D_3 H 0.864360 0.511575 1.042559 0.133 Uiso 1 1 calc R U . . .
C4D_3 C 0.9031(4) 0.4870(17) 1.0996(15) 0.112(7) Uani 1 1 d D U . . .
C5D_3 C 0.9183(4) 0.4328(17) 1.1576(15) 0.112(7) Uani 1 1 d D U . . .
C6D_3 C 0.9024(4) 0.3758(16) 1.1983(14) 0.102(7) Uani 1 1 d D U . . .
H6D_3 H 0.911434 0.346151 1.243608 0.122 Uiso 1 1 calc R U . . .
C7D_3 C 0.8273(4) 0.3995(14) 1.0947(13) 0.085(6) Uani 1 1 d D U . . .
H7DA_3 H 0.819138 0.454785 1.074392 0.102 Uiso 1 1 calc R U . . .
H7DB_3 H 0.817788 0.383036 1.143754 0.102 Uiso 1 1 calc R U . . .
C8D_3 C 0.8681(6) 0.251(2) 1.2825(17) 0.123(8) Uani 1 1 d D U . . .
H8DA_3 H 0.873503 0.290999 1.328040 0.148 Uiso 1 1 calc R U . . .
H8DB_3 H 0.885351 0.219095 1.269955 0.148 Uiso 1 1 calc R U . . .
C9D_3 C 0.8461(6) 0.191(2) 1.307(2) 0.136(11) Uani 1 1 d D U . . .
H9DA_3 H 0.853748 0.158360 1.354799 0.205 Uiso 1 1 calc R U . . .
H9DB_3 H 0.829136 0.222810 1.320065 0.205 Uiso 1 1 calc R U . . .
H9DC_3 H 0.840964 0.151025 1.262076 0.205 Uiso 1 1 calc R U . . .
C10D_3 C 0.9069(6) 0.587(2) 0.9872(18) 0.124(9) Uani 1 1 d D U . . .
H10G_3 H 0.891367 0.625021 1.001979 0.149 Uiso 1 1 calc R U . . .
H10H_3 H 0.898617 0.543784 0.947607 0.149 Uiso 1 1 calc R U . . .
C11D_3 C 0.9293(8) 0.638(3) 0.950(2) 0.170(14) Uani 1 1 d D U . . .
H11J_3 H 0.920685 0.666816 0.900906 0.254 Uiso 1 1 calc R U . . .
H11K_3 H 0.937269 0.680312 0.988693 0.254 Uiso 1 1 calc R U . . .
H11L_3 H 0.944502 0.599254 0.934442 0.254 Uiso 1 1 calc R U . . .
O1D_3 O 0.8575(4) 0.2990(12) 1.2132(10) 0.106(5) Uani 1 1 d D U . . .
O2D_3 O 0.9191(4) 0.5443(14) 1.0574(12) 0.127(6) Uani 1 1 d D U . . .
C1E_3 C 0.8177(5) 0.1815(12) 0.9915(12) 0.096(6) Uani 1 1 d D U . . .
C2E_3 C 0.8158(5) 0.2018(12) 0.9093(12) 0.098(6) Uani 1 1 d D U . . .
C3E_3 C 0.8184(5) 0.2904(12) 0.8860(14) 0.101(7) Uani 1 1 d D U . . .
H3E_3 H 0.817593 0.305963 0.830217 0.122 Uiso 1 1 calc R U . . .
C4E_3 C 0.8220(5) 0.3524(12) 0.9458(12) 0.092(6) Uani 1 1 d D U . . .
C5E_3 C 0.8222(5) 0.3304(12) 1.0292(12) 0.097(6) Uani 1 1 d D U . . .
C6E_3 C 0.8198(5) 0.2458(13) 1.0502(14) 0.106(7) Uani 1 1 d D U . . .
H6E_3 H 0.819680 0.230676 1.105950 0.127 Uiso 1 1 calc R U . . .
C7E_3 C 0.8141(4) 0.1366(15) 0.8410(13) 0.094(6) Uani 1 1 d D U . . .
H7EA_3 H 0.803548 0.161451 0.792152 0.113 Uiso 1 1 calc R U . . .
H7EB_3 H 0.803615 0.085217 0.857437 0.113 Uiso 1 1 calc R U . . .
C8E_3 C 0.8277(7) 0.0666(16) 1.0855(16) 0.121(8) Uani 1 1 d D U . . .
H8EA_3 H 0.817296 0.089950 1.130436 0.145 Uiso 1 1 calc R U . . .
H8EB_3 H 0.847750 0.087256 1.092358 0.145 Uiso 1 1 calc R U . . .
C9E_3 C 0.8269(9) -0.0289(17) 1.086(3) 0.152(13) Uani 1 1 d D U . . .
H9EA_3 H 0.835935 -0.050072 1.138044 0.229 Uiso 1 1 calc R U . . .
H9EB_3 H 0.807029 -0.048412 1.079343 0.229 Uiso 1 1 calc R U . . .
H9EC_3 H 0.837346 -0.051093 1.041437 0.229 Uiso 1 1 calc R U . . .
C10E_3 C 0.8257(6) 0.4613(12) 0.8410(13) 0.096(7) Uani 1 1 d D U . . .
H10I_3 H 0.807074 0.445679 0.812331 0.116 Uiso 1 1 calc R U . . .
H10J_3 H 0.841088 0.431415 0.814391 0.116 Uiso 1 1 calc R U . . .
C11E_3 C 0.8301(6) 0.5566(12) 0.839(2) 0.108(9) Uani 1 1 d D U . . .
H11M_3 H 0.829787 0.575938 0.782401 0.163 Uiso 1 1 calc R U . . .
H11N_3 H 0.814773 0.585203 0.865647 0.163 Uiso 1 1 calc R U . . .
H11O_3 H 0.848613 0.571011 0.867697 0.163 Uiso 1 1 calc R U . . .
O1E_3 O 0.8143(4) 0.0940(10) 1.0080(11) 0.103(5) Uani 1 1 d D U . . .
O2E_3 O 0.8265(4) 0.4374(9) 0.9268(10) 0.101(5) Uani 1 1 d D U . . .
C1A_4 C 0.1417(4) 0.9823(19) 0.1560(16) 0.121(7) Uani 1 1 d D U . . .
C2A_4 C 0.1275(4) 0.9337(18) 0.2063(15) 0.111(7) Uani 1 1 d D U . . .
C3A_4 C 0.1427(4) 0.8732(19) 0.2588(17) 0.125(8) Uani 1 1 d D U . . .
H3A_4 H 0.133250 0.841411 0.297751 0.150 Uiso 1 1 calc R U . . .
C4A_4 C 0.1719(4) 0.8625(19) 0.2512(17) 0.126(7) Uani 1 1 d D U . . .
C5A_4 C 0.1870(4) 0.9131(18) 0.2003(16) 0.121(7) Uani 1 1 d D U . . .
C6A_4 C 0.1714(4) 0.9704(19) 0.1497(18) 0.123(8) Uani 1 1 d D U . . .
H6A_4 H 0.180788 1.001957 0.110339 0.148 Uiso 1 1 calc R U . . .
C7A_4 C 0.0958(4) 0.9474(17) 0.2160(15) 0.115(7) Uani 1 1 d D U . . .
H7AA_4 H 0.091991 0.934950 0.273001 0.138 Uiso 1 1 calc R U . . .
H7AB_4 H 0.090962 1.008351 0.205003 0.138 Uiso 1 1 calc R U . . .
C8A_4 C 0.1386(6) 1.081(2) 0.038(2) 0.140(10) Uani 1 1 d D U . . .
H8AA_4 H 0.146841 1.037900 0.003321 0.168 Uiso 1 1 calc R U . . .
H8AB_4 H 0.154397 1.118656 0.061002 0.168 Uiso 1 1 calc R U . . .
C9A_4 C 0.1178(8) 1.134(2) -0.012(3) 0.175(15) Uani 1 1 d D U . . .
H9AA_4 H 0.127395 1.161615 -0.055469 0.263 Uiso 1 1 calc R U . . .
H9AB_4 H 0.102306 1.097357 -0.035407 0.263 Uiso 1 1 calc R U . . .
H9AC_4 H 0.109865 1.178148 0.022298 0.263 Uiso 1 1 calc R U . . .
C10A_4 C 0.1751(5) 0.753(2) 0.353(2) 0.143(10) Uani 1 1 d D U . . .
H10A_4 H 0.159026 0.720005 0.325484 0.172 Uiso 1 1 calc R U . . .
H10B_4 H 0.167302 0.789934 0.394858 0.172 Uiso 1 1 calc R U . . .
C11A_4 C 0.1966(7) 0.692(3) 0.394(3) 0.179(15) Uani 1 1 d D U . . .
H11A_4 H 0.187340 0.656262 0.433329 0.269 Uiso 1 1 calc R U . . .
H11B_4 H 0.204056 0.654314 0.352584 0.269 Uiso 1 1 calc R U . . .
H11C_4 H 0.212310 0.724061 0.421777 0.269 Uiso 1 1 calc R U . . .
O1A_4 O 0.1263(4) 1.0392(15) 0.1033(14) 0.139(7) Uani 1 1 d D U . . .
O2A_4 O 0.1885(4) 0.8034(15) 0.2963(13) 0.140(7) Uani 1 1 d D U . . .
C1B_4 C 0.0521(5) 0.8683(15) 0.0256(12) 0.110(7) Uani 1 1 d D U . . .
C2B_4 C 0.0442(5) 0.7875(14) 0.0496(12) 0.107(7) Uani 1 1 d D U . . .
C3B_4 C 0.0532(4) 0.7591(16) 0.1282(12) 0.103(7) Uani 1 1 d D U . . .
H3B_4 H 0.047694 0.703459 0.144329 0.124 Uiso 1 1 calc R U . . .
C4B_4 C 0.0695(5) 0.8074(14) 0.1819(12) 0.103(6) Uani 1 1 d D U . . .
C5B_4 C 0.0770(5) 0.8920(15) 0.1604(13) 0.107(7) Uani 1 1 d D U . . .
C6B_4 C 0.0687(5) 0.9190(16) 0.0811(12) 0.112(7) Uani 1 1 d D U . . .
H6B_4 H 0.074563 0.974058 0.064292 0.134 Uiso 1 1 calc R U . . .
C7B_4 C 0.0283(4) 0.7228(16) -0.0056(14) 0.114(7) Uani 1 1 d D U . . .
H7BA_4 H 0.014062 0.752412 -0.043471 0.137 Uiso 1 1 calc R U . . .
H7BB_4 H 0.018008 0.681549 0.027205 0.137 Uiso 1 1 calc R U . . .
C8B_4 C 0.0486(7) 0.9796(18) -0.0775(16) 0.133(9) Uani 1 1 d D U . . .
H8BA_4 H 0.069517 0.989145 -0.072942 0.160 Uiso 1 1 calc R U . . .
H8BB_4 H 0.039866 1.020527 -0.040805 0.160 Uiso 1 1 calc R U . . .
C9B_4 C 0.0365(5) 0.9943(18) -0.1643(15) 0.105(8) Uani 1 1 d D U . . .
H9BA_4 H 0.040636 1.053211 -0.180556 0.158 Uiso 1 1 calc R U . . .
H9BB_4 H 0.045350 0.953922 -0.200357 0.158 Uiso 1 1 calc R U . . .
H9BC_4 H 0.015783 0.985215 -0.168311 0.158 Uiso 1 1 calc R U . . .
C10B_4 C 0.0679(6) 0.7089(18) 0.2942(16) 0.127(9) Uani 1 1 d D U . . .
H10C_4 H 0.071995 0.660059 0.258592 0.153 Uiso 1 1 calc R U . . .
H10D_4 H 0.046905 0.712622 0.296933 0.153 Uiso 1 1 calc R U . . .
C11B_4 C 0.0819(5) 0.696(2) 0.3751(17) 0.133(11) Uani 1 1 d D U . . .
H11D_4 H 0.074887 0.642697 0.398080 0.200 Uiso 1 1 calc R U . . .
H11E_4 H 0.102596 0.691996 0.371741 0.200 Uiso 1 1 calc R U . . .
H11F_4 H 0.077590 0.744385 0.409955 0.200 Uiso 1 1 calc R U . . .
O1B_4 O 0.0424(4) 0.8923(14) -0.0542(10) 0.119(6) Uani 1 1 d D U . . .
O2B_4 O 0.0784(4) 0.7869(12) 0.2619(11) 0.114(5) Uani 1 1 d D U . . .
C1C_4 C 0.0786(6) 0.6666(16) -0.1678(15) 0.122(7) Uani 1 1 d D U . . .
C2C_4 C 0.0900(5) 0.5864(16) -0.1405(13) 0.110(7) Uani 1 1 d D U . . .
C3C_4 C 0.0823(5) 0.5597(17) -0.0657(14) 0.112(7) Uani 1 1 d D U . . .
H3C_4 H 0.092444 0.512718 -0.040410 0.135 Uiso 1 1 calc R U . . .
C4C_4 C 0.0612(6) 0.5963(17) -0.0256(15) 0.126(7) Uani 1 1 d D U . . .
C5C_4 C 0.0498(5) 0.6754(16) -0.0533(14) 0.124(7) Uani 1 1 d D U . . .
C6C_4 C 0.0571(6) 0.7041(19) -0.1271(15) 0.138(9) Uani 1 1 d D U . . .
H6C_4 H 0.046953 0.751529 -0.151551 0.165 Uiso 1 1 calc R U . . .
C7C_4 C 0.1121(4) 0.5392(18) -0.1867(15) 0.117(7) Uani 1 1 d D U . . .
H7CA_4 H 0.109112 0.476599 -0.181469 0.140 Uiso 1 1 calc R U . . .
H7CB_4 H 0.109077 0.554030 -0.245181 0.140 Uiso 1 1 calc R U . . .
C8C_4 C 0.0720(9) 0.767(2) -0.2805(19) 0.167(11) Uani 1 1 d D U . . .
H8CA_4 H 0.051430 0.752041 -0.285671 0.201 Uiso 1 1 calc R U . . .
H8CB_4 H 0.074594 0.820468 -0.248584 0.201 Uiso 1 1 calc R U . . .
C9C_4 C 0.0826(9) 0.778(3) -0.362(2) 0.173(14) Uani 1 1 d D U . . .
H9CA_4 H 0.071899 0.824425 -0.390847 0.259 Uiso 1 1 calc R U . . .
H9CB_4 H 0.102976 0.792802 -0.355972 0.259 Uiso 1 1 calc R U . . .
H9CC_4 H 0.079909 0.724660 -0.392904 0.259 Uiso 1 1 calc R U . . .
C10C_4 C 0.0607(5) 0.4832(17) 0.0808(17) 0.119(8) Uani 1 1 d D U . . .
H10E_4 H 0.081799 0.477461 0.088802 0.142 Uiso 1 1 calc R U . . .
H10F_4 H 0.053200 0.437291 0.043457 0.142 Uiso 1 1 calc R U . . .
C11C_4 C 0.0478(6) 0.477(2) 0.1603(16) 0.123(10) Uani 1 1 d D U . . .
H11G_4 H 0.052569 0.420893 0.185182 0.184 Uiso 1 1 calc R U . . .
H11H_4 H 0.055484 0.522593 0.196574 0.184 Uiso 1 1 calc R U . . .
H11I_4 H 0.027024 0.482618 0.151449 0.184 Uiso 1 1 calc R U . . .
O1C_4 O 0.0888(5) 0.6965(15) -0.2394(13) 0.148(7) Uani 1 1 d D U . . .
O2C_4 O 0.0529(4) 0.5680(14) 0.0471(12) 0.126(6) Uani 1 1 d D U . . .
C1D_4 C 0.1837(5) 0.6569(19) -0.1629(16) 0.130(7) Uani 1 1 d D U . . .
C2D_4 C 0.1978(4) 0.6170(17) -0.0949(15) 0.120(7) Uani 1 1 d D U . . .
C3D_4 C 0.1846(4) 0.5441(17) -0.0650(16) 0.123(8) Uani 1 1 d D U . . .
H3D_4 H 0.194598 0.513978 -0.021376 0.148 Uiso 1 1 calc R U . . .
C4D_4 C 0.1584(5) 0.5131(18) -0.0944(16) 0.129(7) Uani 1 1 d D U . . .
C5D_4 C 0.1421(4) 0.5606(18) -0.1566(15) 0.120(7) Uani 1 1 d D U . . .
C6D_4 C 0.1573(5) 0.6240(18) -0.1918(17) 0.132(8) Uani 1 1 d D U . . .
H6D_4 H 0.148853 0.647693 -0.241085 0.158 Uiso 1 1 calc R U . . .
C7D_4 C 0.2279(4) 0.6411(19) -0.0627(17) 0.133(8) Uani 1 1 d D U . . .
H7DA_4 H 0.238417 0.662644 -0.108215 0.160 Uiso 1 1 calc R U . . .
H7DB_4 H 0.237908 0.589200 -0.040535 0.160 Uiso 1 1 calc R U . . .
C8D_4 C 0.1892(8) 0.748(3) -0.2807(19) 0.161(11) Uani 1 1 d D U . . .
H8DA_4 H 0.169941 0.774536 -0.282643 0.193 Uiso 1 1 calc R U . . .
H8DB_4 H 0.188164 0.697351 -0.316626 0.193 Uiso 1 1 calc R U . . .
C9D_4 C 0.2100(10) 0.811(3) -0.310(3) 0.210(18) Uani 1 1 d D U . . .
H9DA_4 H 0.203788 0.828518 -0.365926 0.316 Uiso 1 1 calc R U . . .
H9DB_4 H 0.210790 0.862170 -0.274797 0.316 Uiso 1 1 calc R U . . .
H9DC_4 H 0.228981 0.785121 -0.308721 0.316 Uiso 1 1 calc R U . . .
C10D_4 C 0.1530(7) 0.430(2) 0.0269(17) 0.138(9) Uani 1 1 d D U . . .
H10G_4 H 0.152625 0.480018 0.064044 0.166 Uiso 1 1 calc R U . . .
H10H_4 H 0.172937 0.409282 0.027340 0.166 Uiso 1 1 calc R U . . .
C11D_4 C 0.1341(7) 0.3615(18) 0.053(2) 0.126(10) Uani 1 1 d D U . . .
H11J_4 H 0.140673 0.343134 0.108114 0.189 Uiso 1 1 calc R U . . .
H11K_4 H 0.114495 0.383085 0.052160 0.189 Uiso 1 1 calc R U . . .
H11L_4 H 0.134717 0.312663 0.015619 0.189 Uiso 1 1 calc R U . . .
O1D_4 O 0.1979(4) 0.7227(16) -0.1994(14) 0.145(7) Uani 1 1 d D U . . .
O2D_4 O 0.1424(4) 0.4546(14) -0.0543(13) 0.128(6) Uani 1 1 d D U . . .
C1E_4 C 0.2247(6) 0.8581(15) 0.0436(14) 0.118(7) Uani 1 1 d D U . . .
C2E_4 C 0.2224(5) 0.8359(15) 0.1244(14) 0.120(7) Uani 1 1 d D U . . .
C3E_4 C 0.2235(6) 0.7460(15) 0.1450(16) 0.135(9) Uani 1 1 d D U . . .
H3E_4 H 0.223320 0.728503 0.200149 0.162 Uiso 1 1 calc R U . . .
C4E_4 C 0.2247(6) 0.6850(15) 0.0840(14) 0.126(7) Uani 1 1 d D U . . .
C5E_4 C 0.2284(6) 0.7095(15) 0.0035(14) 0.124(7) Uani 1 1 d D U . . .
C6E_4 C 0.2270(5) 0.7953(15) -0.0151(15) 0.116(8) Uani 1 1 d D U . . .
H6E_4 H 0.227688 0.812267 -0.070237 0.139 Uiso 1 1 calc R U . . .
C7E_4 C 0.2186(4) 0.8972(18) 0.1937(16) 0.125(8) Uani 1 1 d D U . . .
H7EA_4 H 0.228315 0.952146 0.183890 0.150 Uiso 1 1 calc R U . . .
H7EB_4 H 0.227267 0.872557 0.245260 0.150 Uiso 1 1 calc R U . . .
C8E_4 C 0.2232(5) 0.9777(19) -0.0520(14) 0.109(8) Uani 1 1 d D U . . .
H8EA_4 H 0.204493 0.961192 -0.079790 0.131 Uiso 1 1 calc R U . . .
H8EB_4 H 0.238627 0.953682 -0.082766 0.131 Uiso 1 1 calc R U . . .
C9E_4 C 0.2258(8) 1.073(2) -0.046(2) 0.173(15) Uani 1 1 d D U . . .
H9EA_4 H 0.224227 1.098428 -0.100163 0.260 Uiso 1 1 calc R U . . .
H9EB_4 H 0.210432 1.095641 -0.014627 0.260 Uiso 1 1 calc R U . . .
H9EC_4 H 0.244357 1.088178 -0.017585 0.260 Uiso 1 1 calc R U . . .
C10E_4 C 0.2222(7) 0.567(2) 0.1842(19) 0.153(10) Uani 1 1 d D U . . .
H10I_4 H 0.202782 0.577720 0.201834 0.184 Uiso 1 1 calc R U . . .
H10J_4 H 0.236217 0.597857 0.221921 0.184 Uiso 1 1 calc R U . . .
C11E_4 C 0.2286(8) 0.472(2) 0.184(3) 0.171(15) Uani 1 1 d D U . . .
H11M_4 H 0.227569 0.449604 0.239495 0.256 Uiso 1 1 calc R U . . .
H11N_4 H 0.214504 0.442987 0.146982 0.256 Uiso 1 1 calc R U . . .
H11O_4 H 0.247798 0.463040 0.166986 0.256 Uiso 1 1 calc R U . . .
O1E_4 O 0.2258(4) 0.9467(14) 0.0322(12) 0.137(7) Uani 1 1 d D U . . .
O2E_4 O 0.2239(5) 0.5982(14) 0.1013(15) 0.147(7) Uani 1 1 d D U . . .
C1_5 C 0.4445(5) 0.1111(13) 0.9229(12) 0.087(6) Uani 1 1 d D U . . .
H1A_5 H 0.457969 0.071250 0.951774 0.131 Uiso 1 1 calc R U . . .
H1B_5 H 0.438920 0.155421 0.960574 0.131 Uiso 1 1 calc R U . . .
H1C_5 H 0.427523 0.079581 0.901018 0.131 Uiso 1 1 calc R U . . .
C2_5 C 0.4584(4) 0.1519(11) 0.8552(11) 0.081(5) Uani 1 1 d D U . . .
H2A_5 H 0.475909 0.181570 0.878313 0.097 Uiso 1 1 calc R U . . .
H2B_5 H 0.464549 0.105975 0.818950 0.097 Uiso 1 1 calc R U . . .
C3_5 C 0.4411(4) 0.2137(11) 0.8055(10) 0.074(4) Uani 1 1 d D U . . .
H3A_5 H 0.434344 0.258047 0.842409 0.089 Uiso 1 1 calc R U . . .
H3B_5 H 0.423981 0.183178 0.781115 0.089 Uiso 1 1 calc R U . . .
C4_5 C 0.4546(4) 0.2577(10) 0.7398(9) 0.073(4) Uani 1 1 d D U . . .
H4A_5 H 0.471356 0.289165 0.764833 0.087 Uiso 1 1 calc R U . . .
H4B_5 H 0.461929 0.212855 0.704403 0.087 Uiso 1 1 calc R U . . .
C5_5 C 0.4380(4) 0.3175(11) 0.6874(11) 0.078(5) Uani 1 1 d D U . . .
H5A_5 H 0.430376 0.361888 0.722700 0.094 Uiso 1 1 calc R U . . .
H5B_5 H 0.421390 0.285832 0.661446 0.094 Uiso 1 1 calc R U . . .
C6_5 C 0.4519(5) 0.3622(11) 0.6224(11) 0.078(5) Uani 1 1 d D U . . .
H6A_5 H 0.438073 0.400053 0.592615 0.116 Uiso 1 1 calc R U . . .
H6B_5 H 0.468017 0.396310 0.646491 0.116 Uiso 1 1 calc R U . . .
H6C_5 H 0.458981 0.319834 0.584899 0.116 Uiso 1 1 calc R U . . .
C1_6 C 0.6701(5) 0.1360(11) 0.1768(11) 0.078(6) Uani 1 1 d D U . . .
H1A_6 H 0.683358 0.096693 0.152874 0.117 Uiso 1 1 calc R U . . .
H1B_6 H 0.653725 0.103611 0.194086 0.117 Uiso 1 1 calc R U . . .
H1C_6 H 0.663307 0.178969 0.136258 0.117 Uiso 1 1 calc R U . . .
C2_6 C 0.6849(5) 0.1795(13) 0.2479(12) 0.089(6) Uani 1 1 d D U . . .
H2A_6 H 0.701683 0.210150 0.229560 0.107 Uiso 1 1 calc R U . . .
H2B_6 H 0.692132 0.135030 0.287206 0.107 Uiso 1 1 calc R U . . .
C3_6 C 0.6676(5) 0.2417(12) 0.2914(11) 0.080(5) Uani 1 1 d D U . . .
H3A_6 H 0.660705 0.286344 0.251812 0.096 Uiso 1 1 calc R U . . .
H3B_6 H 0.650540 0.210958 0.307834 0.096 Uiso 1 1 calc R U . . .
C4_6 C 0.6808(5) 0.2858(11) 0.3638(11) 0.075(5) Uani 1 1 d D U . . .
H4A_6 H 0.698288 0.315140 0.348225 0.090 Uiso 1 1 calc R U . . .
H4B_6 H 0.686988 0.241638 0.404650 0.090 Uiso 1 1 calc R U . . .
C5_6 C 0.6633(5) 0.3496(15) 0.4036(14) 0.096(6) Uani 1 1 d D U . . .
H5A_6 H 0.645577 0.320884 0.417999 0.115 Uiso 1 1 calc R U . . .
H5B_6 H 0.657599 0.394904 0.363387 0.115 Uiso 1 1 calc R U . . .
C6_6 C 0.6768(7) 0.3919(17) 0.4780(15) 0.109(8) Uani 1 1 d D U . . .
H6A_6 H 0.663247 0.432580 0.498953 0.163 Uiso 1 1 calc R U . . .
H6B_6 H 0.681950 0.348281 0.519481 0.163 Uiso 1 1 calc R U . . .
H6C_6 H 0.694015 0.422561 0.464678 0.163 Uiso 1 1 calc R U . . .
C1_7 C 0.9140(7) 0.131(2) 1.1103(19) 0.141(10) Uani 1 1 d D U . . .
H1A_7 H 0.899574 0.094279 1.131723 0.211 Uiso 1 1 calc R U . . .
H1B_7 H 0.929532 0.096140 1.091812 0.211 Uiso 1 1 calc R U . . .
H1C_7 H 0.921787 0.170486 1.153239 0.211 Uiso 1 1 calc R U . . .
C2_7 C 0.9010(6) 0.181(2) 1.0419(18) 0.127(8) Uani 1 1 d D U . . .
H2A_7 H 0.892488 0.139646 1.001675 0.153 Uiso 1 1 calc R U . . .
H2B_7 H 0.884806 0.213378 1.062596 0.153 Uiso 1 1 calc R U . . .
C3_7 C 0.9170(5) 0.2432(18) 0.9966(17) 0.121(7) Uani 1 1 d D U . . .
H3A_7 H 0.932429 0.211279 0.972329 0.146 Uiso 1 1 calc R U . . .
H3B_7 H 0.926378 0.283834 1.036594 0.146 Uiso 1 1 calc R U . . .
C4_7 C 0.9019(6) 0.295(2) 0.9314(18) 0.133(8) Uani 1 1 d D U . . .
H4A_7 H 0.886083 0.325240 0.954927 0.160 Uiso 1 1 calc R U . . .
H4B_7 H 0.893212 0.254327 0.890021 0.160 Uiso 1 1 calc R U . . .
C5_7 C 0.9186(7) 0.358(2) 0.889(2) 0.143(9) Uani 1 1 d D U . . .
H5A_7 H 0.936113 0.329785 0.872728 0.172 Uiso 1 1 calc R U . . .
H5B_7 H 0.924789 0.403883 0.928443 0.172 Uiso 1 1 calc R U . . .
C6_7 C 0.9044(10) 0.400(3) 0.816(2) 0.179(14) Uani 1 1 d D U . . .
H6A_7 H 0.917630 0.441064 0.793491 0.268 Uiso 1 1 calc R U . . .
H6B_7 H 0.898725 0.356791 0.774783 0.268 Uiso 1 1 calc R U . . .
H6C_7 H 0.887354 0.431196 0.830729 0.268 Uiso 1 1 calc R U . . .
C1_8 C 0.2958(4) 0.9282(14) 0.0722(10) 0.177(9) Uani 0.418(13) 1 d DG U P A 1
C2_8 C 0.2966(5) 0.8301(15) 0.0599(11) 0.193(10) Uani 0.418(13) 1 d DG U P A 1
C3_8 C 0.2927(5) 0.7756(12) 0.1310(13) 0.213(10) Uani 0.418(13) 1 d DG U P A 1
C4_8 C 0.2894(4) 0.8109(11) 0.2041(11) 0.200(9) Uani 0.418(13) 1 d DG U P A 1
C5_8 C 0.2894(3) 0.9045(11) 0.2166(10) 0.180(9) Uani 0.418(13) 1 d DG U P A 1
C6_8 C 0.2922(3) 0.9597(11) 0.1547(11) 0.172(9) Uani 0.418(13) 1 d DG U P A 1
Cl1_8 Cl 0.2926(7) 0.6674(12) 0.1157(19) 0.291(14) Uani 0.418(13) 1 d DG U P A
1
Cl2_8 Cl 0.2847(5) 0.7464(14) 0.2852(15) 0.279(13) Uani 0.418(13) 1 d DG U P A
1
Cl3_8 Cl 0.2860(4) 0.9404(15) 0.3129(10) 0.160(8) Uani 0.418(13) 1 d DG U P A 1
Cl4_8 Cl 0.2920(5) 1.0682(11) 0.1671(16) 0.162(9) Uani 0.418(13) 1 d DG U P A 1
O1_8 O 0.2981(5) 0.9746(17) 0.0143(11) 0.182(14) Uani 0.418(13) 1 d DG U P A 1
O2_8 O 0.3001(6) 0.8018(19) -0.0067(12) 0.209(14) Uani 0.418(13) 1 d DG U P A 1
C1_9 C 0.2967(11) 0.969(2) 0.1294(19) 0.176(9) Uani 0.582(13) 1 d D U P A 2
C2_9 C 0.2962(11) 0.898(2) 0.0622(19) 0.180(9) Uani 0.582(13) 1 d D U P A 2
C3_9 C 0.2947(13) 0.815(2) 0.103(2) 0.197(9) Uani 0.582(13) 1 d D U P A 2
C4_9 C 0.2954(13) 0.801(2) 0.1849(19) 0.203(9) Uani 0.582(13) 1 d D U P A 2
C5_9 C 0.2903(12) 0.867(2) 0.2453(18) 0.185(9) Uani 0.582(13) 1 d D U P A 2
C6_9 C 0.2908(10) 0.9468(19) 0.2138(17) 0.171(9) Uani 0.582(13) 1 d D U P A 2
Cl1_9 Cl 0.2921(7) 0.723(2) 0.050(2) 0.284(12) Uani 0.582(13) 1 d D U P A 2
Cl2_9 Cl 0.2885(7) 0.698(2) 0.214(2) 0.288(11) Uani 0.582(13) 1 d D U P A 2
Cl3_9 Cl 0.2837(3) 0.8270(16) 0.3412(8) 0.164(7) Uani 0.582(13) 1 d D U P A 2
Cl4_9 Cl 0.2834(4) 1.0218(16) 0.2843(14) 0.195(9) Uani 0.582(13) 1 d D U P A 2
O1_9 O 0.2948(7) 1.041(2) 0.097(3) 0.161(11) Uani 0.582(13) 1 d D U P A 2
O2_9 O 0.2989(7) 0.908(3) -0.0130(19) 0.159(11) Uani 0.582(13) 1 d D U P A 2


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
C1A_1 C6A_1 1.387(10) . ?
C1A_1 C2A_1 1.387(10) . ?
C1A_1 O1A_1 1.397(9) . ?
C2A_1 C3A_1 1.410(10) . ?
C2A_1 C7A_1 1.517(10) . ?
C3A_1 C4A_1 1.374(10) . ?
C4A_1 O2A_1 1.386(9) . ?
C4A_1 C5A_1 1.407(10) . ?
C5A_1 C6A_1 1.400(10) . ?
C5A_1 C7E_1 1.508(16) . ?
C7A_1 C5B_1 1.510(17) . ?
C8A_1 O1A_1 1.441(10) . ?
C8A_1 C9A_1 1.496(11) . ?
C10A_1 O2A_1 1.453(10) . ?
C10A_1 C11A_1 1.498(11) . ?
C1B_1 C6B_1 1.390(10) . ?
C1B_1 O1B_1 1.395(9) . ?
C1B_1 C2B_1 1.395(10) . ?
C2B_1 C3B_1 1.409(10) . ?
C2B_1 C7B_1 1.520(10) . ?
C3B_1 C4B_1 1.377(10) . ?
C4B_1 O2B_1 1.387(9) . ?
C4B_1 C5B_1 1.413(10) . ?
C5B_1 C6B_1 1.392(10) . ?
C7B_1 C5C_1 1.532(18) . ?
C8B_1 O1B_1 1.442(10) . ?
C8B_1 C9B_1 1.499(11) . ?
C10B_1 O2B_1 1.462(10) . ?
C10B_1 C11B_1 1.486(12) . ?
C1C_1 C6C_1 1.387(10) . ?
C1C_1 C2C_1 1.400(10) . ?
C1C_1 O1C_1 1.401(9) . ?
C2C_1 C3C_1 1.404(10) . ?
C2C_1 C7C_1 1.519(10) . ?
C3C_1 C4C_1 1.380(10) . ?
C4C_1 O2C_1 1.383(9) . ?
C4C_1 C5C_1 1.411(10) . ?
C5C_1 C6C_1 1.389(10) . ?
C7C_1 C5D_1 1.501(16) . ?
C8C_1 O1C_1 1.445(10) . ?
C8C_1 C9C_1 1.498(11) . ?
C10C_1 O2C_1 1.452(10) . ?
C10C_1 C11C_1 1.494(12) . ?
C1D_1 C6D_1 1.379(10) . ?
C1D_1 O1D_1 1.389(9) . ?
C1D_1 C2D_1 1.402(10) . ?
C2D_1 C3D_1 1.403(10) . ?
C2D_1 C7D_1 1.514(10) . ?
C3D_1 C4D_1 1.367(10) . ?
C4D_1 O2D_1 1.388(9) . ?
C4D_1 C5D_1 1.416(10) . ?
C5D_1 C6D_1 1.389(10) . ?
C7D_1 C5E_1 1.524(14) . ?
C8D_1 O1D_1 1.451(9) . ?
C8D_1 C9D_1 1.487(11) . ?
C10D_1 O2D_1 1.468(10) . ?
C10D_1 C11D_1 1.492(12) . ?
C1E_1 O1E_1 1.393(9) . ?
C1E_1 C6E_1 1.393(10) . ?
C1E_1 C2E_1 1.395(10) . ?
C2E_1 C3E_1 1.411(10) . ?
C2E_1 C7E_1 1.520(10) . ?
C3E_1 C4E_1 1.381(10) . ?
C4E_1 O2E_1 1.383(9) . ?
C4E_1 C5E_1 1.408(10) . ?
C5E_1 C6E_1 1.387(10) . ?
C8E_1 O1E_1 1.451(9) . ?
C8E_1 C9E_1 1.496(11) . ?
C10E_1 O2E_1 1.456(10) . ?
C10E_1 C11E_1 1.497(11) . ?
C1A_2 C2A_2 1.361(17) . ?
C1A_2 C6A_2 1.407(18) . ?
C1A_2 O1A_2 1.411(14) . ?
C2A_2 C3A_2 1.439(15) . ?
C2A_2 C7A_2 1.508(17) . ?
C3A_2 C4A_2 1.363(17) . ?
C4A_2 C5A_2 1.387(17) . ?
C4A_2 O2A_2 1.411(15) . ?
C5A_2 C6A_2 1.412(16) . ?
C5A_2 C7E_2 1.491(19) . ?
C7A_2 C5B_2 1.518(17) . ?
C8A_2 O1A_2 1.439(16) . ?
C8A_2 C9A_2 1.494(19) . ?
C10A_2 O2A_2 1.451(17) . ?
C10A_2 C11A_2 1.52(2) . ?
C1B_2 C6B_2 1.370(16) . ?
C1B_2 O1B_2 1.388(14) . ?
C1B_2 C2B_2 1.404(16) . ?
C2B_2 C3B_2 1.379(15) . ?
C2B_2 C7B_2 1.515(16) . ?
C3B_2 C4B_2 1.376(16) . ?
C4B_2 O2B_2 1.389(14) . ?
C4B_2 C5B_2 1.401(16) . ?
C5B_2 C6B_2 1.400(15) . ?
C7B_2 C5C_2 1.516(17) . ?
C8B_2 O1B_2 1.455(15) . ?
C8B_2 C9B_2 1.525(17) . ?
C10B_2 C11B_2 1.45(2) . ?
C10B_2 O2B_2 1.462(16) . ?
C1C_2 C6C_2 1.382(16) . ?
C1C_2 O1C_2 1.395(14) . ?
C1C_2 C2C_2 1.414(15) . ?
C2C_2 C3C_2 1.388(16) . ?
C2C_2 C7C_2 1.534(16) . ?
C3C_2 C4C_2 1.363(16) . ?
C4C_2 O2C_2 1.376(15) . ?
C4C_2 C5C_2 1.413(15) . ?
C5C_2 C6C_2 1.382(16) . ?
C7C_2 C5D_2 1.478(17) . ?
C8C_2 O1C_2 1.474(13) . ?
C8C_2 C9C_2 1.512(17) . ?
C10C_2 O2C_2 1.481(14) . ?
C10C_2 C11C_2 1.489(19) . ?
C1D_2 C6D_2 1.365(16) . ?
C1D_2 O1D_2 1.400(14) . ?
C1D_2 C2D_2 1.410(16) . ?
C2D_2 C3D_2 1.391(16) . ?
C2D_2 C7D_2 1.500(18) . ?
C3D_2 C4D_2 1.358(17) . ?
C4D_2 O2D_2 1.383(15) . ?
C4D_2 C5D_2 1.423(16) . ?
C5D_2 C6D_2 1.395(16) . ?
C7D_2 C5E_2 1.531(17) . ?
C8D_2 O1D_2 1.441(16) . ?
C8D_2 C9D_2 1.49(2) . ?
C10D_2 O2D_2 1.446(15) . ?
C10D_2 C11D_2 1.48(2) . ?
C1E_2 C2E_2 1.369(17) . ?
C1E_2 C6E_2 1.392(17) . ?
C1E_2 O1E_2 1.407(15) . ?
C2E_2 C3E_2 1.440(17) . ?
C2E_2 C7E_2 1.530(17) . ?
C3E_2 C4E_2 1.370(17) . ?
C4E_2 C5E_2 1.386(17) . ?
C4E_2 O2E_2 1.394(15) . ?
C5E_2 C6E_2 1.390(17) . ?
C8E_2 O1E_2 1.458(17) . ?
C8E_2 C9E_2 1.499(19) . ?
C10E_2 O2E_2 1.431(17) . ?
C10E_2 C11E_2 1.517(18) . ?
C1A_3 C2A_3 1.337(19) . ?
C1A_3 O1A_3 1.406(18) . ?
C1A_3 C6A_3 1.416(19) . ?
C2A_3 C3A_3 1.419(19) . ?
C2A_3 C7A_3 1.533(19) . ?
C3A_3 C4A_3 1.389(19) . ?
C4A_3 C5A_3 1.368(19) . ?
C4A_3 O2A_3 1.372(18) . ?
C5A_3 C6A_3 1.389(19) . ?
C5A_3 C7E_3 1.52(2) . ?
C7A_3 C5B_3 1.53(2) . ?
C8A_3 O1A_3 1.407(19) . ?
C8A_3 C9A_3 1.48(2) . ?
C10A_3 O2A_3 1.43(2) . ?
C10A_3 C11A_3 1.50(2) . ?
C1B_3 C6B_3 1.390(19) . ?
C1B_3 C2B_3 1.392(19) . ?
C1B_3 O1B_3 1.397(18) . ?
C2B_3 C3B_3 1.40(2) . ?
C2B_3 C7B_3 1.52(2) . ?
C3B_3 C4B_3 1.38(2) . ?
C4B_3 O2B_3 1.384(19) . ?
C4B_3 C5B_3 1.40(2) . ?
C5B_3 C6B_3 1.39(2) . ?
C7B_3 C5C_3 1.51(2) . ?
C8B_3 O1B_3 1.46(2) . ?
C8B_3 C9B_3 1.52(2) . ?
C10B_3 C11B_3 1.45(2) . ?
C10B_3 O2B_3 1.45(2) . ?
C1C_3 C6C_3 1.372(19) . ?
C1C_3 O1C_3 1.381(18) . ?
C1C_3 C2C_3 1.429(19) . ?
C2C_3 C3C_3 1.38(2) . ?
C2C_3 C7C_3 1.51(2) . ?
C3C_3 C4C_3 1.37(2) . ?
C4C_3 O2C_3 1.367(18) . ?
C4C_3 C5C_3 1.405(19) . ?
C5C_3 C6C_3 1.39(2) . ?
C7C_3 C5D_3 1.49(2) . ?
C8C_3 O1C_3 1.467(19) . ?
C8C_3 C9C_3 1.49(2) . ?
C10C_3 O2C_3 1.46(2) . ?
C10C_3 C11C_3 1.47(2) . ?
C1D_3 O1D_3 1.378(17) . ?
C1D_3 C6D_3 1.386(18) . ?
C1D_3 C2D_3 1.405(19) . ?
C2D_3 C3D_3 1.396(19) . ?
C2D_3 C7D_3 1.504(18) . ?
C3D_3 C4D_3 1.376(19) . ?
C4D_3 O2D_3 1.391(18) . ?
C4D_3 C5D_3 1.423(19) . ?
C5D_3 C6D_3 1.369(19) . ?
C7D_3 C5E_3 1.53(2) . ?
C8D_3 O1D_3 1.42(2) . ?
C8D_3 C9D_3 1.47(2) . ?
C10D_3 O2D_3 1.41(2) . ?
C10D_3 C11D_3 1.49(2) . ?
C1E_3 C2E_3 1.387(19) . ?
C1E_3 C6E_3 1.390(19) . ?
C1E_3 O1E_3 1.403(18) . ?
C2E_3 C3E_3 1.441(19) . ?
C2E_3 C7E_3 1.514(19) . ?
C3E_3 C4E_3 1.382(19) . ?
C4E_3 O2E_3 1.382(17) . ?
C4E_3 C5E_3 1.416(19) . ?
C5E_3 C6E_3 1.370(19) . ?
C8E_3 O1E_3 1.44(2) . ?
C8E_3 C9E_3 1.49(2) . ?
C10E_3 O2E_3 1.460(19) . ?
C10E_3 C11E_3 1.501(19) . ?
C1A_4 C2A_4 1.341(19) . ?
C1A_4 O1A_4 1.401(18) . ?
C1A_4 C6A_4 1.42(2) . ?
C2A_4 C3A_4 1.43(2) . ?
C2A_4 C7A_4 1.53(2) . ?
C3A_4 C4A_4 1.393(19) . ?
C4A_4 O2A_4 1.384(19) . ?
C4A_4 C5A_4 1.39(2) . ?
C5A_4 C6A_4 1.39(2) . ?
C5A_4 C7E_4 1.51(2) . ?
C7A_4 C5B_4 1.49(2) . ?
C8A_4 O1A_4 1.42(2) . ?
C8A_4 C9A_4 1.48(2) . ?
C10A_4 O2A_4 1.42(2) . ?
C10A_4 C11A_4 1.50(2) . ?
C1B_4 C2B_4 1.380(19) . ?
C1B_4 C6B_4 1.40(2) . ?
C1B_4 O1B_4 1.407(18) . ?
C2B_4 C3B_4 1.40(2) . ?
C2B_4 C7B_4 1.51(2) . ?
C3B_4 C4B_4 1.35(2) . ?
C4B_4 O2B_4 1.388(18) . ?
C4B_4 C5B_4 1.42(2) . ?
C5B_4 C6B_4 1.40(2) . ?
C7B_4 C5C_4 1.52(2) . ?
C8B_4 O1B_4 1.45(2) . ?
C8B_4 C9B_4 1.51(2) . ?
C10B_4 O2B_4 1.43(2) . ?
C10B_4 C11B_4 1.45(2) . ?
C1C_4 C6C_4 1.39(2) . ?
C1C_4 O1C_4 1.390(19) . ?
C1C_4 C2C_4 1.42(2) . ?
C2C_4 C3C_4 1.38(2) . ?
C2C_4 C7C_4 1.52(2) . ?
C3C_4 C4C_4 1.36(2) . ?
C4C_4 O2C_4 1.366(19) . ?
C4C_4 C5C_4 1.41(2) . ?
C5C_4 C6C_4 1.37(2) . ?
C7C_4 C5D_4 1.49(2) . ?
C8C_4 C9C_4 1.48(2) . ?
C8C_4 O1C_4 1.48(2) . ?
C10C_4 O2C_4 1.47(2) . ?
C10C_4 C11C_4 1.49(2) . ?
C1D_4 O1D_4 1.386(19) . ?
C1D_4 C6D_4 1.39(2) . ?
C1D_4 C2D_4 1.40(2) . ?
C2D_4 C3D_4 1.40(2) . ?
C2D_4 C7D_4 1.52(2) . ?
C3D_4 C4D_4 1.37(2) . ?
C4D_4 O2D_4 1.382(19) . ?
C4D_4 C5D_4 1.43(2) . ?
C5D_4 C6D_4 1.37(2) . ?
C7D_4 C5E_4 1.53(2) . ?
C8D_4 O1D_4 1.42(2) . ?
C8D_4 C9D_4 1.49(2) . ?
C10D_4 O2D_4 1.44(2) . ?
C10D_4 C11D_4 1.48(2) . ?
C1E_4 C6E_4 1.39(2) . ?
C1E_4 C2E_4 1.39(2) . ?
C1E_4 O1E_4 1.395(19) . ?
C2E_4 C3E_4 1.44(2) . ?
C2E_4 C7E_4 1.51(2) . ?
C3E_4 C4E_4 1.39(2) . ?
C4E_4 O2E_4 1.385(19) . ?
C4E_4 C5E_4 1.40(2) . ?
C5E_4 C6E_4 1.37(2) . ?
C8E_4 O1E_4 1.47(2) . ?
C8E_4 C9E_4 1.50(2) . ?
C10E_4 O2E_4 1.46(2) . ?
C10E_4 C11E_4 1.51(2) . ?
C1_5 C2_5 1.481(17) . ?
C2_5 C3_5 1.466(16) . ?
C3_5 C4_5 1.469(16) . ?
C4_5 C5_5 1.451(16) . ?
C5_5 C6_5 1.475(16) . ?
C1_6 C2_6 1.478(17) . ?
C2_6 C3_6 1.486(16) . ?
C3_6 C4_6 1.470(17) . ?
C4_6 C5_6 1.478(16) . ?
C5_6 C6_6 1.487(18) . ?
C1_7 C2_7 1.464(18) . ?
C2_7 C3_7 1.464(17) . ?
C3_7 C4_7 1.475(17) . ?
C4_7 C5_7 1.477(18) . ?
C5_7 C6_7 1.482(19) . ?
C1_8 O1_8 1.2091 . ?
C1_8 C6_8 1.4699 . ?
C1_8 C2_8 1.5439 . ?
C2_8 O2_8 1.2074 . ?
C2_8 C3_8 1.4701 . ?
C3_8 C4_8 1.3473 . ?
C3_8 Cl1_8 1.7033 . ?
C4_8 C5_8 1.4730 . ?
C4_8 Cl2_8 1.7012 . ?
C5_8 C6_8 1.3489 . ?
C5_8 Cl3_8 1.7050 . ?
C6_8 Cl4_8 1.7025 . ?
C1_9 O1_9 1.24(2) . ?
C1_9 C6_9 1.48(2) . ?
C1_9 C2_9 1.56(2) . ?
C2_9 O2_9 1.27(2) . ?
C2_9 C3_9 1.47(2) . ?
C3_9 C4_9 1.37(2) . ?
C3_9 Cl1_9 1.68(2) . ?
C4_9 C5_9 1.46(2) . ?
C4_9 Cl2_9 1.70(2) . ?
C5_9 C6_9 1.36(2) . ?
C5_9 Cl3_9 1.75(2) . ?
C6_9 Cl4_9 1.70(2) . ?

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
C6A_1 C1A_1 C2A_1 121.7(8) . . ?
C6A_1 C1A_1 O1A_1 124.0(8) . . ?
C2A_1 C1A_1 O1A_1 114.2(8) . . ?
C1A_1 C2A_1 C3A_1 117.4(9) . . ?
C1A_1 C2A_1 C7A_1 121.3(9) . . ?
C3A_1 C2A_1 C7A_1 121.0(9) . . ?
C4A_1 C3A_1 C2A_1 121.1(9) . . ?
C3A_1 C4A_1 O2A_1 123.4(8) . . ?
C3A_1 C4A_1 C5A_1 121.3(8) . . ?
O2A_1 C4A_1 C5A_1 115.2(9) . . ?
C6A_1 C5A_1 C4A_1 117.5(9) . . ?
C6A_1 C5A_1 C7E_1 121.2(9) . . ?
C4A_1 C5A_1 C7E_1 121.3(9) . . ?
C1A_1 C6A_1 C5A_1 120.8(9) . . ?
C5B_1 C7A_1 C2A_1 112.2(13) . . ?
O1A_1 C8A_1 C9A_1 106.0(10) . . ?
O2A_1 C10A_1 C11A_1 106.1(10) . . ?
C1A_1 O1A_1 C8A_1 118.0(9) . . ?
C4A_1 O2A_1 C10A_1 115.7(9) . . ?
C6B_1 C1B_1 O1B_1 122.8(9) . . ?
C6B_1 C1B_1 C2B_1 121.5(9) . . ?
O1B_1 C1B_1 C2B_1 115.2(8) . . ?
C1B_1 C2B_1 C3B_1 117.5(8) . . ?
C1B_1 C2B_1 C7B_1 122.0(9) . . ?
C3B_1 C2B_1 C7B_1 120.5(9) . . ?
C4B_1 C3B_1 C2B_1 121.0(9) . . ?
C3B_1 C4B_1 O2B_1 125.0(9) . . ?
C3B_1 C4B_1 C5B_1 121.1(8) . . ?
O2B_1 C4B_1 C5B_1 113.7(8) . . ?
C6B_1 C5B_1 C4B_1 117.7(9) . . ?
C6B_1 C5B_1 C7A_1 119.1(10) . . ?
C4B_1 C5B_1 C7A_1 123.0(10) . . ?
C1B_1 C6B_1 C5B_1 120.9(9) . . ?
C2B_1 C7B_1 C5C_1 108.8(13) . . ?
O1B_1 C8B_1 C9B_1 106.8(11) . . ?
O2B_1 C10B_1 C11B_1 105.0(10) . . ?
C1B_1 O1B_1 C8B_1 118.1(9) . . ?
C4B_1 O2B_1 C10B_1 114.7(9) . . ?
C6C_1 C1C_1 C2C_1 121.3(8) . . ?
C6C_1 C1C_1 O1C_1 122.4(9) . . ?
C2C_1 C1C_1 O1C_1 115.8(9) . . ?
C1C_1 C2C_1 C3C_1 117.0(8) . . ?
C1C_1 C2C_1 C7C_1 121.5(9) . . ?
C3C_1 C2C_1 C7C_1 121.1(9) . . ?
C4C_1 C3C_1 C2C_1 121.8(9) . . ?
C3C_1 C4C_1 O2C_1 124.5(9) . . ?
C3C_1 C4C_1 C5C_1 120.4(9) . . ?
O2C_1 C4C_1 C5C_1 115.0(9) . . ?
C6C_1 C5C_1 C4C_1 118.0(9) . . ?
C6C_1 C5C_1 C7B_1 120.2(10) . . ?
C4C_1 C5C_1 C7B_1 121.8(10) . . ?
C1C_1 C6C_1 C5C_1 121.2(9) . . ?
C5D_1 C7C_1 C2C_1 113.8(11) . . ?
O1C_1 C8C_1 C9C_1 108.4(11) . . ?
O2C_1 C10C_1 C11C_1 105.6(11) . . ?
C1C_1 O1C_1 C8C_1 115.3(9) . . ?
C4C_1 O2C_1 C10C_1 118.4(10) . . ?
C6D_1 C1D_1 O1D_1 125.4(8) . . ?
C6D_1 C1D_1 C2D_1 120.3(8) . . ?
O1D_1 C1D_1 C2D_1 114.2(8) . . ?
C1D_1 C2D_1 C3D_1 117.1(8) . . ?
C1D_1 C2D_1 C7D_1 121.8(9) . . ?
C3D_1 C2D_1 C7D_1 120.9(9) . . ?
C4D_1 C3D_1 C2D_1 122.4(9) . . ?
C3D_1 C4D_1 O2D_1 123.8(8) . . ?
C3D_1 C4D_1 C5D_1 120.5(8) . . ?
O2D_1 C4D_1 C5D_1 115.6(8) . . ?
C6D_1 C5D_1 C4D_1 116.8(9) . . ?
C6D_1 C5D_1 C7C_1 122.0(9) . . ?
C4D_1 C5D_1 C7C_1 121.2(9) . . ?
C1D_1 C6D_1 C5D_1 122.8(9) . . ?
C2D_1 C7D_1 C5E_1 110.0(11) . . ?
O1D_1 C8D_1 C9D_1 107.6(10) . . ?
O2D_1 C10D_1 C11D_1 104.8(11) . . ?
C1D_1 O1D_1 C8D_1 117.0(8) . . ?
C4D_1 O2D_1 C10D_1 112.0(9) . . ?
O1E_1 C1E_1 C6E_1 123.2(8) . . ?
O1E_1 C1E_1 C2E_1 114.9(7) . . ?
C6E_1 C1E_1 C2E_1 121.7(8) . . ?
C1E_1 C2E_1 C3E_1 117.8(8) . . ?
C1E_1 C2E_1 C7E_1 122.1(8) . . ?
C3E_1 C2E_1 C7E_1 119.8(8) . . ?
C4E_1 C3E_1 C2E_1 120.3(9) . . ?
C3E_1 C4E_1 O2E_1 124.6(8) . . ?
C3E_1 C4E_1 C5E_1 120.7(8) . . ?
O2E_1 C4E_1 C5E_1 114.5(8) . . ?
C6E_1 C5E_1 C4E_1 119.1(8) . . ?
C6E_1 C5E_1 C7D_1 120.0(9) . . ?
C4E_1 C5E_1 C7D_1 120.9(9) . . ?
C5E_1 C6E_1 C1E_1 119.7(9) . . ?
C5A_1 C7E_1 C2E_1 111.1(11) . . ?
O1E_1 C8E_1 C9E_1 107.0(9) . . ?
O2E_1 C10E_1 C11E_1 105.6(10) . . ?
C1E_1 O1E_1 C8E_1 117.0(8) . . ?
C4E_1 O2E_1 C10E_1 116.2(8) . . ?
C2A_2 C1A_2 C6A_2 123.4(12) . . ?
C2A_2 C1A_2 O1A_2 115.9(13) . . ?
C6A_2 C1A_2 O1A_2 119.3(12) . . ?
C1A_2 C2A_2 C3A_2 116.5(13) . . ?
C1A_2 C2A_2 C7A_2 122.6(12) . . ?
C3A_2 C2A_2 C7A_2 120.6(12) . . ?
C4A_2 C3A_2 C2A_2 119.8(13) . . ?
C3A_2 C4A_2 C5A_2 123.6(12) . . ?
C3A_2 C4A_2 O2A_2 123.1(13) . . ?
C5A_2 C4A_2 O2A_2 113.0(13) . . ?
C4A_2 C5A_2 C6A_2 116.9(14) . . ?
C4A_2 C5A_2 C7E_2 122.9(13) . . ?
C6A_2 C5A_2 C7E_2 120.1(14) . . ?
C1A_2 C6A_2 C5A_2 119.1(13) . . ?
C2A_2 C7A_2 C5B_2 111.7(12) . . ?
O1A_2 C8A_2 C9A_2 108.3(14) . . ?
O2A_2 C10A_2 C11A_2 107.4(17) . . ?
C1A_2 O1A_2 C8A_2 116.4(12) . . ?
C4A_2 O2A_2 C10A_2 115.4(13) . . ?
C6B_2 C1B_2 O1B_2 125.8(11) . . ?
C6B_2 C1B_2 C2B_2 119.8(11) . . ?
O1B_2 C1B_2 C2B_2 114.2(11) . . ?
C3B_2 C2B_2 C1B_2 117.8(11) . . ?
C3B_2 C2B_2 C7B_2 121.0(12) . . ?
C1B_2 C2B_2 C7B_2 121.0(11) . . ?
C4B_2 C3B_2 C2B_2 122.5(12) . . ?
C3B_2 C4B_2 O2B_2 124.1(11) . . ?
C3B_2 C4B_2 C5B_2 120.1(11) . . ?
O2B_2 C4B_2 C5B_2 115.8(11) . . ?
C6B_2 C5B_2 C4B_2 117.0(12) . . ?
C6B_2 C5B_2 C7A_2 120.4(11) . . ?
C4B_2 C5B_2 C7A_2 122.2(11) . . ?
C1B_2 C6B_2 C5B_2 122.2(12) . . ?
C2B_2 C7B_2 C5C_2 111.1(12) . . ?
O1B_2 C8B_2 C9B_2 106.4(12) . . ?
C11B_2 C10B_2 O2B_2 108.8(15) . . ?
C1B_2 O1B_2 C8B_2 115.3(10) . . ?
C4B_2 O2B_2 C10B_2 112.8(11) . . ?
C6C_2 C1C_2 O1C_2 123.9(10) . . ?
C6C_2 C1C_2 C2C_2 121.5(11) . . ?
O1C_2 C1C_2 C2C_2 114.5(10) . . ?
C3C_2 C2C_2 C1C_2 116.1(11) . . ?
C3C_2 C2C_2 C7C_2 122.8(11) . . ?
C1C_2 C2C_2 C7C_2 121.0(11) . . ?
C4C_2 C3C_2 C2C_2 123.3(12) . . ?
C3C_2 C4C_2 O2C_2 126.0(11) . . ?
C3C_2 C4C_2 C5C_2 119.5(12) . . ?
O2C_2 C4C_2 C5C_2 114.3(11) . . ?
C6C_2 C5C_2 C4C_2 118.7(12) . . ?
C6C_2 C5C_2 C7B_2 120.6(12) . . ?
C4C_2 C5C_2 C7B_2 120.6(12) . . ?
C1C_2 C6C_2 C5C_2 120.6(12) . . ?
C5D_2 C7C_2 C2C_2 112.4(11) . . ?
O1C_2 C8C_2 C9C_2 106.2(11) . . ?
O2C_2 C10C_2 C11C_2 106.2(13) . . ?
C1C_2 O1C_2 C8C_2 115.0(10) . . ?
C4C_2 O2C_2 C10C_2 117.1(11) . . ?
C6D_2 C1D_2 O1D_2 124.7(11) . . ?
C6D_2 C1D_2 C2D_2 120.4(12) . . ?
O1D_2 C1D_2 C2D_2 114.5(12) . . ?
C3D_2 C2D_2 C1D_2 116.2(12) . . ?
C3D_2 C2D_2 C7D_2 121.4(12) . . ?
C1D_2 C2D_2 C7D_2 122.2(12) . . ?
C4D_2 C3D_2 C2D_2 123.2(13) . . ?
C3D_2 C4D_2 O2D_2 125.2(12) . . ?
C3D_2 C4D_2 C5D_2 120.5(12) . . ?
O2D_2 C4D_2 C5D_2 114.1(12) . . ?
C6D_2 C5D_2 C4D_2 115.5(12) . . ?
C6D_2 C5D_2 C7C_2 122.3(11) . . ?
C4D_2 C5D_2 C7C_2 122.0(12) . . ?
C1D_2 C6D_2 C5D_2 123.3(12) . . ?
C2D_2 C7D_2 C5E_2 110.2(14) . . ?
O1D_2 C8D_2 C9D_2 105.1(14) . . ?
O2D_2 C10D_2 C11D_2 109.2(14) . . ?
C1D_2 O1D_2 C8D_2 118.4(12) . . ?
C4D_2 O2D_2 C10D_2 117.0(12) . . ?
C2E_2 C1E_2 C6E_2 122.9(12) . . ?
C2E_2 C1E_2 O1E_2 114.2(12) . . ?
C6E_2 C1E_2 O1E_2 122.9(12) . . ?
C1E_2 C2E_2 C3E_2 118.3(12) . . ?
C1E_2 C2E_2 C7E_2 123.6(12) . . ?
C3E_2 C2E_2 C7E_2 118.1(12) . . ?
C4E_2 C3E_2 C2E_2 117.6(13) . . ?
C3E_2 C4E_2 C5E_2 123.6(12) . . ?
C3E_2 C4E_2 O2E_2 120.6(12) . . ?
C5E_2 C4E_2 O2E_2 115.8(12) . . ?
C4E_2 C5E_2 C6E_2 118.5(13) . . ?
C4E_2 C5E_2 C7D_2 121.0(12) . . ?
C6E_2 C5E_2 C7D_2 120.2(13) . . ?
C5E_2 C6E_2 C1E_2 118.9(13) . . ?
C5A_2 C7E_2 C2E_2 110.4(14) . . ?
O1E_2 C8E_2 C9E_2 106.4(16) . . ?
O2E_2 C10E_2 C11E_2 105.9(13) . . ?
C1E_2 O1E_2 C8E_2 114.0(12) . . ?
C4E_2 O2E_2 C10E_2 119.2(11) . . ?
C2A_3 C1A_3 O1A_3 119.6(16) . . ?
C2A_3 C1A_3 C6A_3 120.4(17) . . ?
O1A_3 C1A_3 C6A_3 120.0(17) . . ?
C1A_3 C2A_3 C3A_3 119.0(16) . . ?
C1A_3 C2A_3 C7A_3 120.2(18) . . ?
C3A_3 C2A_3 C7A_3 120.4(18) . . ?
C4A_3 C3A_3 C2A_3 120.1(18) . . ?
C5A_3 C4A_3 O2A_3 116.5(17) . . ?
C5A_3 C4A_3 C3A_3 121.0(17) . . ?
O2A_3 C4A_3 C3A_3 122.0(18) . . ?
C4A_3 C5A_3 C6A_3 118.1(17) . . ?
C4A_3 C5A_3 C7E_3 121.9(18) . . ?
C6A_3 C5A_3 C7E_3 120.0(18) . . ?
C5A_3 C6A_3 C1A_3 121.0(18) . . ?
C5B_3 C7A_3 C2A_3 109.9(19) . . ?
O1A_3 C8A_3 C9A_3 112.2(19) . . ?
O2A_3 C10A_3 C11A_3 106(2) . . ?
C1A_3 O1A_3 C8A_3 121.3(17) . . ?
C4A_3 O2A_3 C10A_3 116.6(19) . . ?
C6B_3 C1B_3 C2B_3 120.4(17) . . ?
C6B_3 C1B_3 O1B_3 123.6(18) . . ?
C2B_3 C1B_3 O1B_3 115.8(17) . . ?
C1B_3 C2B_3 C3B_3 119.1(17) . . ?
C1B_3 C2B_3 C7B_3 123.8(18) . . ?
C3B_3 C2B_3 C7B_3 117.1(18) . . ?
C4B_3 C3B_3 C2B_3 120(2) . . ?
C3B_3 C4B_3 O2B_3 125.1(19) . . ?
C3B_3 C4B_3 C5B_3 121.7(18) . . ?
O2B_3 C4B_3 C5B_3 113.2(18) . . ?
C6B_3 C5B_3 C4B_3 117.8(17) . . ?
C6B_3 C5B_3 C7A_3 119.2(19) . . ?
C4B_3 C5B_3 C7A_3 122.8(18) . . ?
C1B_3 C6B_3 C5B_3 120.9(19) . . ?
C5C_3 C7B_3 C2B_3 108.4(19) . . ?
O1B_3 C8B_3 C9B_3 104(2) . . ?
C11B_3 C10B_3 O2B_3 107(3) . . ?
C1B_3 O1B_3 C8B_3 116.6(18) . . ?
C4B_3 O2B_3 C10B_3 120(2) . . ?
C6C_3 C1C_3 O1C_3 127.9(19) . . ?
C6C_3 C1C_3 C2C_3 119.4(18) . . ?
O1C_3 C1C_3 C2C_3 112.6(17) . . ?
C3C_3 C2C_3 C1C_3 115.8(17) . . ?
C3C_3 C2C_3 C7C_3 124.4(19) . . ?
C1C_3 C2C_3 C7C_3 118.8(18) . . ?
C4C_3 C3C_3 C2C_3 125(2) . . ?
O2C_3 C4C_3 C3C_3 125.4(18) . . ?
O2C_3 C4C_3 C5C_3 115.5(18) . . ?
C3C_3 C4C_3 C5C_3 119.1(18) . . ?
C6C_3 C5C_3 C4C_3 117.2(18) . . ?
C6C_3 C5C_3 C7B_3 120.7(19) . . ?
C4C_3 C5C_3 C7B_3 121.8(19) . . ?
C1C_3 C6C_3 C5C_3 124(2) . . ?
C5D_3 C7C_3 C2C_3 115(2) . . ?
O1C_3 C8C_3 C9C_3 108(2) . . ?
O2C_3 C10C_3 C11C_3 110(2) . . ?
C1C_3 O1C_3 C8C_3 114.9(17) . . ?
C4C_3 O2C_3 C10C_3 118.3(17) . . ?
O1D_3 C1D_3 C6D_3 125.0(17) . . ?
O1D_3 C1D_3 C2D_3 115.5(15) . . ?
C6D_3 C1D_3 C2D_3 119.4(16) . . ?
C3D_3 C2D_3 C1D_3 117.2(15) . . ?
C3D_3 C2D_3 C7D_3 120.5(17) . . ?
C1D_3 C2D_3 C7D_3 122.0(16) . . ?
C4D_3 C3D_3 C2D_3 122.7(18) . . ?
C3D_3 C4D_3 O2D_3 122.8(17) . . ?
C3D_3 C4D_3 C5D_3 119.6(17) . . ?
O2D_3 C4D_3 C5D_3 117.1(16) . . ?
C6D_3 C5D_3 C4D_3 116.8(16) . . ?
C6D_3 C5D_3 C7C_3 119.9(18) . . ?
C4D_3 C5D_3 C7C_3 122.7(18) . . ?
C5D_3 C6D_3 C1D_3 123.4(18) . . ?
C2D_3 C7D_3 C5E_3 109.2(16) . . ?
O1D_3 C8D_3 C9D_3 110(2) . . ?
O2D_3 C10D_3 C11D_3 110(2) . . ?
C1D_3 O1D_3 C8D_3 122.7(17) . . ?
C4D_3 O2D_3 C10D_3 120.6(17) . . ?
C2E_3 C1E_3 C6E_3 120.8(17) . . ?
C2E_3 C1E_3 O1E_3 114.3(17) . . ?
C6E_3 C1E_3 O1E_3 124.6(17) . . ?
C1E_3 C2E_3 C3E_3 118.5(17) . . ?
C1E_3 C2E_3 C7E_3 124.8(18) . . ?
C3E_3 C2E_3 C7E_3 116.4(17) . . ?
C4E_3 C3E_3 C2E_3 119.2(18) . . ?
C3E_3 C4E_3 O2E_3 121.3(17) . . ?
C3E_3 C4E_3 C5E_3 121.0(17) . . ?
O2E_3 C4E_3 C5E_3 117.7(16) . . ?
C6E_3 C5E_3 C4E_3 119.0(17) . . ?
C6E_3 C5E_3 C7D_3 120.7(18) . . ?
C4E_3 C5E_3 C7D_3 120.2(17) . . ?
C5E_3 C6E_3 C1E_3 121.3(19) . . ?
C2E_3 C7E_3 C5A_3 110.3(17) . . ?
O1E_3 C8E_3 C9E_3 107(2) . . ?
O2E_3 C10E_3 C11E_3 106.3(19) . . ?
C1E_3 O1E_3 C8E_3 114.2(16) . . ?
C4E_3 O2E_3 C10E_3 118.2(15) . . ?
C2A_4 C1A_4 O1A_4 118.9(17) . . ?
C2A_4 C1A_4 C6A_4 120.8(17) . . ?
O1A_4 C1A_4 C6A_4 119.9(18) . . ?
C1A_4 C2A_4 C3A_4 119.9(16) . . ?
C1A_4 C2A_4 C7A_4 121.7(18) . . ?
C3A_4 C2A_4 C7A_4 118.1(17) . . ?
C4A_4 C3A_4 C2A_4 117.9(18) . . ?
O2A_4 C4A_4 C5A_4 114.1(16) . . ?
O2A_4 C4A_4 C3A_4 123.0(18) . . ?
C5A_4 C4A_4 C3A_4 122.8(18) . . ?
C4A_4 C5A_4 C6A_4 117.2(17) . . ?
C4A_4 C5A_4 C7E_4 120.2(19) . . ?
C6A_4 C5A_4 C7E_4 122.1(19) . . ?
C5A_4 C6A_4 C1A_4 120.8(19) . . ?
C5B_4 C7A_4 C2A_4 112.8(19) . . ?
O1A_4 C8A_4 C9A_4 113(2) . . ?
O2A_4 C10A_4 C11A_4 109(2) . . ?
C1A_4 O1A_4 C8A_4 122.7(18) . . ?
C4A_4 O2A_4 C10A_4 117.9(17) . . ?
C2B_4 C1B_4 C6B_4 118.5(17) . . ?
C2B_4 C1B_4 O1B_4 115.9(17) . . ?
C6B_4 C1B_4 O1B_4 125.7(18) . . ?
C1B_4 C2B_4 C3B_4 118.9(17) . . ?
C1B_4 C2B_4 C7B_4 124.5(18) . . ?
C3B_4 C2B_4 C7B_4 116.3(18) . . ?
C4B_4 C3B_4 C2B_4 123(2) . . ?
C3B_4 C4B_4 O2B_4 127.2(19) . . ?
C3B_4 C4B_4 C5B_4 119.5(18) . . ?
O2B_4 C4B_4 C5B_4 113.0(18) . . ?
C6B_4 C5B_4 C4B_4 117.3(18) . . ?
C6B_4 C5B_4 C7A_4 120.4(19) . . ?
C4B_4 C5B_4 C7A_4 121.9(18) . . ?
C1B_4 C6B_4 C5B_4 123(2) . . ?
C2B_4 C7B_4 C5C_4 108.7(17) . . ?
O1B_4 C8B_4 C9B_4 109(2) . . ?
O2B_4 C10B_4 C11B_4 108(2) . . ?
C1B_4 O1B_4 C8B_4 116.2(18) . . ?
C4B_4 O2B_4 C10B_4 117.6(18) . . ?
C6C_4 C1C_4 O1C_4 125.8(19) . . ?
C6C_4 C1C_4 C2C_4 119.3(19) . . ?
O1C_4 C1C_4 C2C_4 114.6(18) . . ?
C3C_4 C2C_4 C1C_4 115.4(18) . . ?
C3C_4 C2C_4 C7C_4 122.7(19) . . ?
C1C_4 C2C_4 C7C_4 121.4(19) . . ?
C4C_4 C3C_4 C2C_4 124(2) . . ?
C3C_4 C4C_4 O2C_4 124.4(19) . . ?
C3C_4 C4C_4 C5C_4 118.9(19) . . ?
O2C_4 C4C_4 C5C_4 116.0(19) . . ?
C6C_4 C5C_4 C4C_4 117.3(19) . . ?
C6C_4 C5C_4 C7B_4 121.8(19) . . ?
C4C_4 C5C_4 C7B_4 120.7(19) . . ?
C5C_4 C6C_4 C1C_4 123(2) . . ?
C5D_4 C7C_4 C2C_4 112.7(19) . . ?
C9C_4 C8C_4 O1C_4 107(2) . . ?
O2C_4 C10C_4 C11C_4 107(2) . . ?
C1C_4 O1C_4 C8C_4 115.5(19) . . ?
C4C_4 O2C_4 C10C_4 122.8(19) . . ?
O1D_4 C1D_4 C6D_4 124.9(19) . . ?
O1D_4 C1D_4 C2D_4 117.6(18) . . ?
C6D_4 C1D_4 C2D_4 117.4(18) . . ?
C3D_4 C2D_4 C1D_4 116.7(17) . . ?
C3D_4 C2D_4 C7D_4 120.2(19) . . ?
C1D_4 C2D_4 C7D_4 122.4(19) . . ?
C4D_4 C3D_4 C2D_4 125(2) . . ?
C3D_4 C4D_4 O2D_4 124.6(19) . . ?
C3D_4 C4D_4 C5D_4 118.6(19) . . ?
O2D_4 C4D_4 C5D_4 114.0(17) . . ?
C6D_4 C5D_4 C4D_4 114.2(18) . . ?
C6D_4 C5D_4 C7C_4 121.9(19) . . ?
C4D_4 C5D_4 C7C_4 123.7(19) . . ?
C5D_4 C6D_4 C1D_4 127(2) . . ?
C2D_4 C7D_4 C5E_4 112.5(19) . . ?
O1D_4 C8D_4 C9D_4 110(3) . . ?
O2D_4 C10D_4 C11D_4 107(2) . . ?
C1D_4 O1D_4 C8D_4 120(2) . . ?
C4D_4 O2D_4 C10D_4 117.5(18) . . ?
C6E_4 C1E_4 C2E_4 120.7(19) . . ?
C6E_4 C1E_4 O1E_4 126.7(19) . . ?
C2E_4 C1E_4 O1E_4 112.5(18) . . ?
C1E_4 C2E_4 C3E_4 117.6(19) . . ?
C1E_4 C2E_4 C7E_4 126(2) . . ?
C3E_4 C2E_4 C7E_4 116.2(19) . . ?
C4E_4 C3E_4 C2E_4 120(2) . . ?
O2E_4 C4E_4 C3E_4 121(2) . . ?
O2E_4 C4E_4 C5E_4 118(2) . . ?
C3E_4 C4E_4 C5E_4 121(2) . . ?
C6E_4 C5E_4 C4E_4 118(2) . . ?
C6E_4 C5E_4 C7D_4 121(2) . . ?
C4E_4 C5E_4 C7D_4 119(2) . . ?
C5E_4 C6E_4 C1E_4 122(2) . . ?
C2E_4 C7E_4 C5A_4 109.5(19) . . ?
O1E_4 C8E_4 C9E_4 105(2) . . ?
O2E_4 C10E_4 C11E_4 107(2) . . ?
C1E_4 O1E_4 C8E_4 116.9(19) . . ?
C4E_4 O2E_4 C10E_4 121(2) . . ?
C3_5 C2_5 C1_5 116.4(17) . . ?
C2_5 C3_5 C4_5 117.9(15) . . ?
C5_5 C4_5 C3_5 119.9(16) . . ?
C4_5 C5_5 C6_5 119.3(16) . . ?
C1_6 C2_6 C3_6 116.3(18) . . ?
C4_6 C3_6 C2_6 119.2(17) . . ?
C3_6 C4_6 C5_6 117.5(17) . . ?
C4_6 C5_6 C6_6 116.7(18) . . ?
C3_7 C2_7 C1_7 123(2) . . ?
C2_7 C3_7 C4_7 120(2) . . ?
C3_7 C4_7 C5_7 118(2) . . ?
C4_7 C5_7 C6_7 118(2) . . ?
O1_8 C1_8 C6_8 123.8 . . ?
O1_8 C1_8 C2_8 118.9 . . ?
C6_8 C1_8 C2_8 117.3 . . ?
O2_8 C2_8 C3_8 123.3 . . ?
O2_8 C2_8 C1_8 119.2 . . ?
C3_8 C2_8 C1_8 117.5 . . ?
C4_8 C3_8 C2_8 120.6 . . ?
C4_8 C3_8 Cl1_8 122.5 . . ?
C2_8 C3_8 Cl1_8 116.9 . . ?
C3_8 C4_8 C5_8 122.1 . . ?
C3_8 C4_8 Cl2_8 119.7 . . ?
C5_8 C4_8 Cl2_8 118.3 . . ?
C6_8 C5_8 C4_8 121.7 . . ?
C6_8 C5_8 Cl3_8 121.2 . . ?
C4_8 C5_8 Cl3_8 117.1 . . ?
C5_8 C6_8 C1_8 120.9 . . ?
C5_8 C6_8 Cl4_8 122.7 . . ?
C1_8 C6_8 Cl4_8 116.4 . . ?
O1_9 C1_9 C6_9 127(3) . . ?
O1_9 C1_9 C2_9 110(3) . . ?
C6_9 C1_9 C2_9 121(2) . . ?
O2_9 C2_9 C3_9 124(3) . . ?
O2_9 C2_9 C1_9 128(3) . . ?
C3_9 C2_9 C1_9 107(2) . . ?
C4_9 C3_9 C2_9 127(3) . . ?
C4_9 C3_9 Cl1_9 112(2) . . ?
C2_9 C3_9 Cl1_9 122(2) . . ?
C3_9 C4_9 C5_9 125(3) . . ?
C3_9 C4_9 Cl2_9 116(2) . . ?
C5_9 C4_9 Cl2_9 115(2) . . ?
C6_9 C5_9 C4_9 112(2) . . ?
C6_9 C5_9 Cl3_9 133(2) . . ?
C4_9 C5_9 Cl3_9 115(2) . . ?
C5_9 C6_9 C1_9 126(2) . . ?
C5_9 C6_9 Cl4_9 111(2) . . ?
C1_9 C6_9 Cl4_9 123(2) . . ?

