# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_jq13o3
_database_code_depnum_ccdc_archive 'CCDC 2057406'
loop_
_audit_author_name
_audit_author_address
'Qing Jiang'
;College of Chemistry and Bioengineering, Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H24 Cl4'
_chemical_formula_sum            'C48 H24 Cl4'
_chemical_formula_weight         742.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   30.8986(17)
_cell_length_b                   10.7331(6)
_cell_length_c                   22.0999(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7329.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1956 before and 0.1096 after correction.
The Ratio of minimum to maximum transmission is 0.7835.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46283
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        66.915
_diffrn_reflns_theta_max         66.915
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4568
_reflns_number_total             6202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.1051
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2838
_refine_ls_wR_factor_ref         0.3090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C2(H2), C18(H18), C1(H1), C36(H36), C25(H25), C35(H35), C26(H26),
 C11(H11), C3(H3), C12(H12), C33(H33), C8(H8), C30(H30), C29(H29), C34(H34),
 C45(H45), C47(H47), C46(H46), C7(H7), C4(H4), C41(H41), C40(H40), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.34827(4) 0.24531(12) 0.42230(6) 0.0322(4) Uani 1 1 d . . . . .
Cl3 Cl 0.36254(4) 0.70516(13) 0.32194(6) 0.0350(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50798(4) 0.55526(14) 0.59713(7) 0.0412(4) Uani 1 1 d . . . . .
Cl1 Cl 0.45042(4) 0.92386(16) 0.44971(8) 0.0557(5) Uani 1 1 d . . . . .
C16 C 0.40139(11) 0.6884(4) 0.5340(2) 0.0159(9) Uani 1 1 d . . . . .
C20 C 0.31495(11) 0.6319(4) 0.5095(2) 0.0162(9) Uani 1 1 d . . . . .
C14 C 0.38857(12) 0.7744(4) 0.6294(2) 0.0184(10) Uani 1 1 d . . . . .
C22 C 0.33123(12) 0.5267(4) 0.4190(2) 0.0181(10) Uani 1 1 d . . . . .
C24 C 0.27532(11) 0.5801(4) 0.48492(19) 0.0143(9) Uani 1 1 d . . . . .
C17 C 0.36831(12) 0.7096(4) 0.57927(19) 0.0134(9) Uani 1 1 d . . . . .
C21 C 0.32551(12) 0.6823(4) 0.5653(2) 0.0165(9) Uani 1 1 d . . . . .
H21 H 0.303387 0.698214 0.594162 0.020 Uiso 1 1 calc R . . . .
C19 C 0.34895(12) 0.5998(4) 0.46709(19) 0.0168(9) Uani 1 1 d . . . . .
C23 C 0.28697(12) 0.5092(4) 0.43184(19) 0.0179(10) Uani 1 1 d . . . . .
C28 C 0.23124(11) 0.5807(4) 0.50517(19) 0.0158(9) Uani 1 1 d . . . . .
C15 C 0.44078(12) 0.7415(4) 0.5556(2) 0.0198(10) Uani 1 1 d . . . . .
C43 C 0.35755(12) 0.4729(4) 0.3703(2) 0.0197(10) Uani 1 1 d . . . . .
C6 C 0.33161(13) 0.7946(4) 0.7126(2) 0.0199(10) Uani 1 1 d . . . . .
C2 C 0.27087(13) 0.6551(5) 0.7271(2) 0.0259(11) Uani 1 1 d . . . . .
H2 H 0.256817 0.578416 0.718498 0.031 Uiso 1 1 calc R . . . .
C10 C 0.37289(13) 0.8280(5) 0.6839(2) 0.0206(10) Uani 1 1 d . . . . .
C32 C 0.21377(11) 0.6612(4) 0.5508(2) 0.0180(10) Uani 1 1 d . . . . .
C13 C 0.43299(12) 0.7976(4) 0.6114(2) 0.0197(10) Uani 1 1 d . . . . .
C18 C 0.39175(11) 0.6329(4) 0.4785(2) 0.0174(9) Uani 1 1 d . . . . .
H18 H 0.413770 0.617972 0.449425 0.021 Uiso 1 1 calc R . . . .
C1 C 0.31059(13) 0.6814(5) 0.7016(2) 0.0205(10) Uani 1 1 d . . . . .
H1 H 0.323910 0.621424 0.676006 0.025 Uiso 1 1 calc R . . . .
C36 C 0.23200(12) 0.7790(5) 0.5665(2) 0.0206(10) Uani 1 1 d . . . . .
H36 H 0.256509 0.808143 0.544721 0.025 Uiso 1 1 calc R . . . .
C25 C 0.25714(13) 0.4287(5) 0.4031(2) 0.0224(10) Uani 1 1 d . . . . .
H25 H 0.264661 0.385005 0.367178 0.027 Uiso 1 1 calc R . . . .
C35 C 0.21534(13) 0.8511(5) 0.6117(2) 0.0246(11) Uani 1 1 d . . . . .
H35 H 0.228492 0.928747 0.621043 0.030 Uiso 1 1 calc R . . . .
C44 C 0.37519(12) 0.5475(5) 0.3242(2) 0.0214(10) Uani 1 1 d . . . . .
C27 C 0.20393(12) 0.4902(5) 0.4790(2) 0.0224(10) Uani 1 1 d . . . . .
C31 C 0.17347(12) 0.6297(5) 0.5794(2) 0.0228(11) Uani 1 1 d . . . . .
C26 C 0.21704(13) 0.4158(5) 0.4287(2) 0.0253(11) Uani 1 1 d . . . . .
H26 H 0.197502 0.356045 0.412641 0.030 Uiso 1 1 calc R . . . .
C48 C 0.36887(13) 0.3470(5) 0.3682(2) 0.0249(11) Uani 1 1 d . . . . .
C5 C 0.31447(14) 0.8740(5) 0.7573(2) 0.0278(11) Uani 1 1 d . . . . .
C37 C 0.48223(12) 0.7391(5) 0.5220(2) 0.0270(12) Uani 1 1 d . . . . .
C11 C 0.44280(14) 0.9395(5) 0.6936(2) 0.0277(11) Uani 1 1 d . . . . .
H11 H 0.460282 0.998066 0.714610 0.033 Uiso 1 1 calc R . . . .
C3 C 0.25152(14) 0.7409(5) 0.7655(2) 0.0298(12) Uani 1 1 d . . . . .
H3 H 0.223181 0.725705 0.780414 0.036 Uiso 1 1 calc R . . . .
C12 C 0.45984(13) 0.8755(5) 0.6463(2) 0.0246(11) Uani 1 1 d . . . . .
H12 H 0.489701 0.883265 0.636796 0.030 Uiso 1 1 calc R . . . .
C33 C 0.15855(13) 0.7027(5) 0.6280(2) 0.0282(12) Uani 1 1 d . . . . .
H33 H 0.133752 0.675975 0.649826 0.034 Uiso 1 1 calc R . . . .
C9 C 0.39896(14) 0.9204(5) 0.7124(2) 0.0244(11) Uani 1 1 d . . . . .
C8 C 0.38121(16) 0.9943(5) 0.7600(2) 0.0305(12) Uani 1 1 d . . . . .
H8 H 0.398484 1.056812 0.778511 0.037 Uiso 1 1 calc R . . . .
C30 C 0.14886(13) 0.5298(5) 0.5553(2) 0.0273(12) Uani 1 1 d . . . . .
H30 H 0.122749 0.505520 0.574710 0.033 Uiso 1 1 calc R . . . .
C29 C 0.16198(12) 0.4689(4) 0.5054(2) 0.0253(11) Uani 1 1 d . . . . .
H29 H 0.143049 0.410230 0.487101 0.030 Uiso 1 1 calc R . . . .
C34 C 0.17861(13) 0.8111(5) 0.6448(2) 0.0304(12) Uani 1 1 d . . . . .
H34 H 0.168116 0.858540 0.678050 0.036 Uiso 1 1 calc R . . . .
C45 C 0.40272(14) 0.5005(6) 0.2803(2) 0.0297(12) Uani 1 1 d . . . . .
H45 H 0.413631 0.553567 0.249502 0.036 Uiso 1 1 calc R . . . .
C47 C 0.39759(14) 0.2983(5) 0.3256(2) 0.0295(12) Uani 1 1 d . . . . .
H47 H 0.405653 0.212940 0.326749 0.035 Uiso 1 1 calc R . . . .
C42 C 0.51595(13) 0.6590(5) 0.5385(2) 0.0289(12) Uani 1 1 d . . . . .
C46 C 0.41416(15) 0.3772(6) 0.2815(2) 0.0346(13) Uani 1 1 d . . . . .
H46 H 0.433562 0.345482 0.251912 0.041 Uiso 1 1 calc R . . . .
C7 C 0.33992(16) 0.9763(5) 0.7791(2) 0.0332(12) Uani 1 1 d . . . . .
H7 H 0.327654 1.032635 0.807492 0.040 Uiso 1 1 calc R . . . .
C4 C 0.27281(15) 0.8467(5) 0.7819(2) 0.0310(12) Uani 1 1 d . . . . .
H4 H 0.259868 0.902695 0.809849 0.037 Uiso 1 1 calc R . . . .
C41 C 0.55497(14) 0.6576(5) 0.5076(3) 0.0346(13) Uani 1 1 d . . . . .
H41 H 0.577157 0.601281 0.519322 0.042 Uiso 1 1 calc R . . . .
C38 C 0.49032(13) 0.8184(5) 0.4735(3) 0.0351(14) Uani 1 1 d . . . . .
C40 C 0.56146(15) 0.7367(6) 0.4607(3) 0.0455(17) Uani 1 1 d . . . . .
H40 H 0.588521 0.736354 0.440261 0.055 Uiso 1 1 calc R . . . .
C39 C 0.52931(15) 0.8181(7) 0.4419(3) 0.056(2) Uani 1 1 d . . . . .
H39 H 0.533747 0.872124 0.408431 0.067 Uiso 1 1 calc R . . . .


_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
Cl4 C48 1.739(5) . ?
Cl3 C44 1.738(5) . ?
Cl2 C42 1.726(6) . ?
Cl1 C38 1.755(5) . ?
C16 C17 1.448(5) . ?
C16 C15 1.426(5) . ?
C16 C18 1.395(6) . ?
C20 C24 1.450(5) . ?
C20 C21 1.387(6) . ?
C20 C19 1.449(5) . ?
C14 C17 1.449(6) . ?
C14 C10 1.420(6) . ?
C14 C13 1.450(5) . ?
C22 C19 1.429(6) . ?
C22 C23 1.409(5) . ?
C22 C43 1.469(6) . ?
C24 C23 1.444(6) . ?
C24 C28 1.434(5) . ?
C17 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C19 C18 1.393(5) . ?
C23 C25 1.415(6) . ?
C28 C32 1.434(6) . ?
C28 C27 1.411(6) . ?
C15 C13 1.393(7) . ?
C15 C37 1.481(5) . ?
C43 C44 1.406(6) . ?
C43 C48 1.396(7) . ?
C6 C10 1.469(6) . ?
C6 C1 1.400(7) . ?
C6 C5 1.409(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(6) . ?
C2 C3 1.387(7) . ?
C10 C9 1.425(7) . ?
C32 C36 1.426(7) . ?
C32 C31 1.437(5) . ?
C13 C12 1.408(6) . ?
C18 H18 0.9500 . ?
C1 H1 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.365(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.417(6) . ?
C44 C45 1.385(7) . ?
C27 C26 1.427(7) . ?
C27 C29 1.440(5) . ?
C31 C33 1.408(7) . ?
C31 C30 1.418(7) . ?
C26 H26 0.9500 . ?
C48 C47 1.396(7) . ?
C5 C7 1.434(8) . ?
C5 C4 1.427(6) . ?
C37 C42 1.400(7) . ?
C37 C38 1.390(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(7) . ?
C11 C9 1.432(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(8) . ?
C12 H12 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.370(8) . ?
C9 C8 1.427(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.358(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.344(7) . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.369(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.390(7) . ?
C42 C41 1.386(6) . ?
C46 H46 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.355(8) . ?
C38 C39 1.393(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(8) . ?
C39 H39 0.9500 . ?

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
C15 C16 C17 107.9(4) . . ?
C18 C16 C17 121.6(3) . . ?
C18 C16 C15 130.3(4) . . ?
C21 C20 C24 132.9(4) . . ?
C21 C20 C19 119.8(3) . . ?
C19 C20 C24 106.2(3) . . ?
C17 C14 C13 106.4(4) . . ?
C10 C14 C17 134.0(4) . . ?
C10 C14 C13 119.0(4) . . ?
C19 C22 C43 123.3(3) . . ?
C23 C22 C19 107.2(4) . . ?
C23 C22 C43 129.2(4) . . ?
C23 C24 C20 107.2(3) . . ?
C28 C24 C20 133.2(4) . . ?
C28 C24 C23 119.5(4) . . ?
C16 C17 C14 107.3(3) . . ?
C21 C17 C16 119.1(4) . . ?
C21 C17 C14 133.0(4) . . ?
C20 C21 C17 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C17 C21 H21 119.9 . . ?
C22 C19 C20 109.4(3) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 C22 129.7(4) . . ?
C22 C23 C24 109.5(4) . . ?
C22 C23 C25 128.6(4) . . ?
C25 C23 C24 121.7(4) . . ?
C24 C28 C32 125.4(4) . . ?
C27 C28 C24 115.9(4) . . ?
C27 C28 C32 118.6(4) . . ?
C16 C15 C37 124.2(4) . . ?
C13 C15 C16 108.8(4) . . ?
C13 C15 C37 127.0(4) . . ?
C44 C43 C22 121.5(4) . . ?
C48 C43 C22 122.9(4) . . ?
C48 C43 C44 115.5(4) . . ?
C1 C6 C10 122.7(4) . . ?
C1 C6 C5 118.2(4) . . ?
C5 C6 C10 118.8(4) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C14 C10 C6 124.3(4) . . ?
C14 C10 C9 117.7(4) . . ?
C9 C10 C6 118.0(4) . . ?
C28 C32 C31 119.6(4) . . ?
C36 C32 C28 123.8(3) . . ?
C36 C32 C31 116.4(4) . . ?
C15 C13 C14 109.3(4) . . ?
C15 C13 C12 129.8(4) . . ?
C12 C13 C14 120.7(4) . . ?
C16 C18 H18 120.9 . . ?
C19 C18 C16 118.1(4) . . ?
C19 C18 H18 120.9 . . ?
C6 C1 H1 119.4 . . ?
C2 C1 C6 121.3(4) . . ?
C2 C1 H1 119.4 . . ?
C32 C36 H36 118.9 . . ?
C35 C36 C32 122.1(4) . . ?
C35 C36 H36 118.9 . . ?
C23 C25 H25 121.1 . . ?
C26 C25 C23 117.7(4) . . ?
C26 C25 H25 121.1 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C43 C44 Cl3 119.2(4) . . ?
C45 C44 Cl3 118.2(4) . . ?
C45 C44 C43 122.6(5) . . ?
C28 C27 C26 122.3(4) . . ?
C28 C27 C29 118.7(4) . . ?
C26 C27 C29 118.9(4) . . ?
C33 C31 C32 119.2(4) . . ?
C33 C31 C30 122.1(4) . . ?
C30 C31 C32 118.6(4) . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C43 C48 Cl4 119.6(4) . . ?
C47 C48 Cl4 117.5(4) . . ?
C47 C48 C43 122.9(5) . . ?
C6 C5 C7 119.5(4) . . ?
C6 C5 C4 118.8(5) . . ?
C4 C5 C7 121.6(5) . . ?
C42 C37 C15 121.5(5) . . ?
C38 C37 C15 122.1(4) . . ?
C38 C37 C42 116.3(4) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C9 121.2(4) . . ?
C9 C11 H11 119.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C31 C33 H33 118.9 . . ?
C34 C33 C31 122.2(4) . . ?
C34 C33 H33 118.9 . . ?
C10 C9 C11 120.4(4) . . ?
C10 C9 C8 119.7(4) . . ?
C8 C9 C11 119.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C27 C29 H29 119.1 . . ?
C30 C29 C27 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C35 C34 H34 120.7 . . ?
C33 C34 C35 118.6(5) . . ?
C33 C34 H34 120.7 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.7(5) . . ?
C46 C47 H47 120.7 . . ?
C37 C42 Cl2 119.1(4) . . ?
C41 C42 Cl2 119.2(4) . . ?
C41 C42 C37 121.7(5) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C5 C7 H7 119.3 . . ?
C8 C7 C5 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C37 C38 Cl1 120.0(3) . . ?
C37 C38 C39 122.7(5) . . ?
C39 C38 Cl1 117.3(5) . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 H39 120.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.187 0.250 166.3 36.5 ?
2 0.000 -0.187 0.750 166.3 36.7 ?
3 0.500 0.313 0.750 166.3 36.7 ?
4 0.500 0.687 0.250 166.3 36.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jq1
_database_code_depnum_ccdc_archive 'CCDC 2342022'
loop_
_audit_author_name
_audit_author_address
'Qing Jiang'
;College of Chemistry and Bioengineering, Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C10 H20 K0.5 O4), C64 H44 Cl4 O2'
_chemical_formula_sum            'C104 H124 Cl4 K2 O18'
_chemical_formula_weight         1882.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
K K 0.3868 1.0657 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9841(7)
_cell_length_b                   17.7180(8)
_cell_length_c                   23.9712(10)
_cell_angle_alpha                92.321(3)
_cell_angle_beta                 107.956(3)
_cell_angle_gamma                112.455(2)
_cell_volume                     5871.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      66.76
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.7463.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85059
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.743
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15646
_reflns_number_total             20004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         20004
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²+22.3703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C03N-C03L
 1.54 with sigma of 0.01
 K02-C03L \\sim K02-C03T
 with sigma of 0.01
 K02-C02V \\sim K02-C030
 with sigma of 0.01
3. Rigid bond restraints
 O017, C03W, C03F, C03Z, C03R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O017, C03R, C03Z, C03F, C03W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C043, C03Q, C03J, C03C, O009
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C03W \\sim C03F \\sim C03Z \\sim C03R: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C043) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C03R) \\sim Ueq, Uanis(O017) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C033) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C043) \\sim Ueq, Uanis(C03W) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O017) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C03F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C03Q, C043, C03J, C03C, O009, C012
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C03W, C03F, C03Z, C03R, O017
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C01K(H01A,H01C), C01Q(H01E,H01G), C01V(H01H,H01I), C027(H2,H), C02B(H3,HA),
 C02H(H4,HB), C02I(H9,HC), C02K(H02D,H02H), C02L(H02I,H02K), C02M(H02L,H02M),
 C02N(H02N,H02O), C02O(H02P,H02Q), C02P(H02R,H02S), C02Q(H02T,H02U), C02R(H5,
 HD), C02S(H02V,H02W), C02T(H02X,H02Y), C02U(H02Z,HE), C02V(H02,HF), C02W(H02A,
 H02B), C02X(H10,HG), C02Y(H1,HH), C02Z(H11,HI), C030(H03L,H03M), C032(H12,HJ),
 C033(H13,HK), C034(H14,HL), C035(H03N,H03O), C036(H15,HM), C037(H16,HN),
 C038(H03P,H03Q), C03A(H17,HO), C03B(H03A,H03B), C03C(H03C,H03D), C03D(H18,HP),
 C03E(H03R,H03S), C03F(H03,HQ), C03G(H03T,H03U), C03J(H03E,H03F), C03L(H03V,
 H03W), C03N(H03X,H03Y), C03Q(H03J,H03K), C03R(H6,HR), C03T(H03Z,HS), C03W(H7,
 HT), C03Z(H8,HU)
6.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00S(H00S), C01B(H01B), C01D(H01D), C01F(H01F), C01J(H01J),
 C01N(H01N), C01P(H01P), C01S(H01S), C01U(H01U), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C028(H028), C02C(H02C), C02E(H02E), C02F(H02F),
 C02G(H02G), C02J(H02J)
6.c Idealised Me refined as rotating group:
 C03P(H03G,H03H,H03I), C043(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K01 K 0.500000 0.500000 0.500000 0.0405(4) Uani 1 2 d S . P . .
K02 K 0.14203(8) 0.33731(6) 0.75037(5) 0.0400(3) Uani 1 1 d D . . . .
K03 K 1.000000 1.000000 1.000000 0.0500(5) Uani 1 2 d S . P . .
Cl04 Cl 0.79747(10) 0.81200(9) 0.47383(6) 0.0514(4) Uani 1 1 d . . . . .
Cl05 Cl 0.55175(10) 0.37343(8) 0.78879(6) 0.0508(4) Uani 1 1 d . . . . .
Cl06 Cl 1.10976(9) 0.91599(9) 0.67929(6) 0.0508(3) Uani 1 1 d . . . . .
Cl07 Cl 0.73026(10) 0.53507(10) 1.01945(5) 0.0545(4) Uani 1 1 d . . . . .
O008 O 0.8653(2) 0.52133(19) 0.77293(14) 0.0344(7) Uani 1 1 d . . . . .
O009 O 0.9545(3) 0.6276(2) 0.70671(16) 0.0413(7) Uani 1 1 d . U . . .
O00A O 0.5726(2) 0.6267(2) 0.59733(14) 0.0417(8) Uani 1 1 d . . . . .
O00B O 0.5103(2) 0.4577(2) 0.61386(14) 0.0460(9) Uani 1 1 d . . . . .
O00C O 0.2791(3) 0.4996(2) 0.76306(16) 0.0470(9) Uani 1 1 d . . . . .
O00D O -0.0055(3) 0.3152(2) 0.79895(16) 0.0456(9) Uani 1 1 d . . . . .
O00E O 0.0018(3) 0.1778(2) 0.73782(17) 0.0531(10) Uani 1 1 d . . . . .
O00F O 0.4775(3) 0.3380(2) 0.51594(15) 0.0486(9) Uani 1 1 d . . . . .
O00G O 0.1593(3) 0.4622(2) 0.83288(16) 0.0487(9) Uani 1 1 d . . . . .
O00H O 0.2994(3) 0.3639(2) 0.71361(17) 0.0516(10) Uani 1 1 d . . . . .
O00I O 1.1711(3) 1.1362(3) 1.00892(16) 0.0580(12) Uani 1 1 d . . . . .
O00J O 0.1369(3) 0.2079(2) 0.67737(18) 0.0560(10) Uani 1 1 d . . . . .
O00K O 1.1750(3) 0.9830(3) 1.03777(16) 0.0593(11) Uani 1 1 d . . . . .
O00L O 0.9988(3) 0.8410(3) 1.00433(17) 0.0614(12) Uani 1 1 d . . . . .
O00M O 0.9868(3) 0.9701(3) 0.88682(18) 0.0668(13) Uani 1 1 d . . . . .
C00N C 0.7764(3) 0.7945(3) 0.71608(17) 0.0250(9) Uani 1 1 d . . . . .
H00N H 0.731176 0.804934 0.729485 0.030 Uiso 1 1 calc R U . . .
O00O O 0.2604(3) 0.3066(3) 0.8424(2) 0.0645(12) Uani 1 1 d . . . . .
C00P C 0.8034(3) 0.7307(2) 0.73512(17) 0.0233(9) Uani 1 1 d . . . . .
C00Q C 0.8145(3) 0.8433(2) 0.67770(18) 0.0251(9) Uani 1 1 d . . . . .
C00R C 0.6566(3) 0.6406(3) 0.83388(18) 0.0277(9) Uani 1 1 d . . . . .
C00S C 0.7042(3) 0.6958(3) 0.80167(17) 0.0251(9) Uani 1 1 d . . . . .
H00S H 0.696097 0.746052 0.798211 0.030 Uiso 1 1 calc R U . . .
C00T C 0.8676(3) 0.7128(3) 0.71268(18) 0.0261(9) Uani 1 1 d . . . . .
C00U C 0.7630(3) 0.6792(2) 0.77460(17) 0.0246(9) Uani 1 1 d . . . . .
C00V C 0.5950(3) 0.6429(3) 0.86659(18) 0.0306(10) Uani 1 1 d . . . . .
C00W C 0.7938(3) 0.9070(3) 0.64725(19) 0.0278(9) Uani 1 1 d . . . . .
C00X C 0.8463(3) 0.5914(3) 0.76100(19) 0.0290(9) Uani 1 1 d . . . . .
C00Y C 0.8775(3) 0.8225(3) 0.65455(18) 0.0278(9) Uani 1 1 d . . . . .
C00Z C 0.9550(3) 0.8646(3) 0.5752(2) 0.0311(10) Uani 1 1 d . . . . .
C010 C 0.5465(3) 0.6924(3) 0.87293(18) 0.0293(10) Uani 1 1 d . . . . .
C011 C 0.7822(3) 0.6075(3) 0.78502(18) 0.0281(9) Uani 1 1 d . . . . .
C012 C 0.8907(3) 0.6429(3) 0.72854(19) 0.0293(10) Uani 1 1 d . . . . .
C013 C 0.6778(3) 0.5696(3) 0.84338(17) 0.0289(10) Uani 1 1 d . . . . .
C014 C 0.8946(3) 0.8697(3) 0.6091(2) 0.0299(10) Uani 1 1 d . . . . .
C015 C 0.8402(3) 0.9171(3) 0.60278(19) 0.0319(10) Uani 1 1 d . . . . .
C016 C 0.5889(3) 0.5749(3) 0.90018(18) 0.0323(11) Uani 1 1 d . . . . .
O017 O 0.3152(4) 0.4808(4) 0.4690(3) 0.0945(17) Uani 1 1 d . U . . .
C018 C 0.7432(3) 0.9555(3) 0.6523(2) 0.0307(10) Uani 1 1 d . . . . .
C019 C 0.6355(3) 0.5290(3) 0.88460(19) 0.0342(11) Uani 1 1 d . . . . .
C01A C 0.7226(3) 0.9738(3) 0.7056(2) 0.0329(10) Uani 1 1 d . . . . .
C01B C 0.7398(3) 0.5540(3) 0.81973(18) 0.0298(10) Uani 1 1 d . . . . .
H01B H 0.753562 0.506948 0.827035 0.036 Uiso 1 1 calc R U . . .
C01C C 0.5245(3) 0.7477(3) 0.8323(2) 0.0335(11) Uani 1 1 d . . . . .
C01D C 0.9052(3) 0.7597(3) 0.6735(2) 0.0299(10) Uani 1 1 d . . . . .
H01D H 0.949719 0.748519 0.659732 0.036 Uiso 1 1 calc R U . . .
O01E O 0.0180(4) 0.3643(4) 0.6545(2) 0.0851(16) Uani 1 1 d . . . . .
C01F C 0.5415(3) 0.5648(3) 0.9427(2) 0.0365(11) Uani 1 1 d . . . . .
H01F H 0.533518 0.518838 0.962752 0.044 Uiso 1 1 calc R U . . .
C01G C 0.6437(3) 0.4536(3) 0.9050(2) 0.0348(11) Uani 1 1 d . . . . .
C01H C 0.9195(4) 0.8407(3) 0.5125(2) 0.0387(11) Uani 1 1 d . . . . .
C01I C 0.5099(3) 0.6870(3) 0.9210(2) 0.0379(12) Uani 1 1 d . . . . .
C01J C 0.8240(4) 0.9688(3) 0.5602(2) 0.0353(11) Uani 1 1 d . . . . .
H01J H 0.856540 0.978468 0.532330 0.042 Uiso 1 1 calc R U . . .
C01K C 0.7918(4) 0.4483(3) 0.7317(2) 0.0402(11) Uani 1 1 d . . . . .
H01A H 0.801940 0.447767 0.692989 0.048 Uiso 1 1 calc R U . . .
H01C H 0.727499 0.448269 0.724952 0.048 Uiso 1 1 calc R U . . .
C01L C 1.0529(4) 0.8807(3) 0.6021(2) 0.0397(12) Uani 1 1 d . . . . .
C01M C 0.6132(4) 0.3810(3) 0.8645(2) 0.0419(12) Uani 1 1 d . . . . .
C01N C 0.7684(3) 0.9593(3) 0.7613(2) 0.0336(10) Uani 1 1 d . . . . .
H01N H 0.809979 0.931911 0.764140 0.040 Uiso 1 1 calc R U . . .
C01P C 0.5288(3) 0.7407(3) 0.7741(2) 0.0345(11) Uani 1 1 d . . . . .
H01P H 0.546068 0.699295 0.761059 0.041 Uiso 1 1 calc R U . . .
C01Q C 0.5518(4) 0.5993(4) 0.6488(2) 0.0449(13) Uani 1 1 d . . . . .
H01E H 0.482291 0.582297 0.641845 0.054 Uiso 1 1 calc R U . . .
H01G H 0.589674 0.644989 0.683645 0.054 Uiso 1 1 calc R U . . .
C01R C 0.6643(4) 1.0184(3) 0.7036(2) 0.0411(12) Uani 1 1 d . . . . .
C01S C 0.9763(4) 0.8345(3) 0.4805(2) 0.0437(13) Uani 1 1 d . . . . .
H01S H 0.949308 0.818981 0.438296 0.052 Uiso 1 1 calc R U . . .
C01T C 0.7205(4) 0.9990(3) 0.6052(2) 0.0388(11) Uani 1 1 d . . . . .
C01U C 0.5082(4) 0.6204(3) 0.9542(2) 0.0421(13) Uani 1 1 d . . . . .
H01U H 0.482541 0.615819 0.985413 0.051 Uiso 1 1 calc R U . . .
C01V C 0.5776(4) 0.5279(4) 0.6604(2) 0.0450(13) Uani 1 1 d . . . . .
H01H H 0.644203 0.542243 0.661191 0.054 Uiso 1 1 calc R U . . .
H01I H 0.574657 0.514238 0.699607 0.054 Uiso 1 1 calc R U . . .
C01W C 0.7552(4) 0.9832(3) 0.8118(2) 0.0439(13) Uani 1 1 d . . . . .
H01W H 0.788032 0.973016 0.849073 0.053 Uiso 1 1 calc R U . . .
C01X C 0.4888(3) 0.8037(3) 0.8482(2) 0.0406(12) Uani 1 1 d . . . . .
C01Y C 0.5082(4) 0.7929(3) 0.7363(2) 0.0424(12) Uani 1 1 d . . . . .
H01Y H 0.513967 0.788640 0.698128 0.051 Uiso 1 1 calc R U . . .
C01Z C 0.7619(4) 1.0040(3) 0.5599(2) 0.0424(12) Uani 1 1 d . . . . .
H01Z H 0.745600 1.032692 0.528577 0.051 Uiso 1 1 calc R U . . .
C020 C 0.4748(4) 0.7437(3) 0.9349(2) 0.0455(13) Uani 1 1 d . . . . .
H020 H 0.454785 0.740431 0.968453 0.055 Uiso 1 1 calc R U . . .
C021 C 0.4790(4) 0.8523(4) 0.7539(3) 0.0516(14) Uani 1 1 d . . . . .
H021 H 0.466890 0.889491 0.728390 0.062 Uiso 1 1 calc R U . . .
C022 C 0.6289(4) 1.0476(4) 0.6505(3) 0.0501(14) Uani 1 1 d . . . . .
H022 H 0.583955 1.071467 0.647380 0.060 Uiso 1 1 calc R U . . .
C023 C 1.1102(4) 0.8735(4) 0.5711(3) 0.0497(14) Uani 1 1 d . . . . .
H023 H 1.175834 0.883978 0.591566 0.060 Uiso 1 1 calc R U . . .
C024 C 1.0698(4) 0.8505(3) 0.5094(2) 0.0470(13) Uani 1 1 d . . . . .
H024 H 1.108548 0.846019 0.487361 0.056 Uiso 1 1 calc R U . . .
C025 C 0.6600(4) 1.0411(3) 0.6048(3) 0.0467(13) Uani 1 1 d . . . . .
H025 H 0.640789 1.065288 0.571199 0.056 Uiso 1 1 calc R U . . .
C026 C 0.6933(4) 1.0228(3) 0.8084(3) 0.0506(14) Uani 1 1 d . . . . .
H026 H 0.682447 1.037866 0.843216 0.061 Uiso 1 1 calc R U . . .
C027 C 0.4110(4) 0.2740(4) 0.4661(2) 0.0494(14) Uani 1 1 d . . . . .
H2 H 0.344129 0.267459 0.459338 0.059 Uiso 1 1 calc R U . . .
H H 0.414698 0.220473 0.473156 0.059 Uiso 1 1 calc R U . . .
C028 C 0.4681(4) 0.8562(4) 0.8080(3) 0.0518(14) Uani 1 1 d . . . . .
H028 H 0.446036 0.895193 0.819144 0.062 Uiso 1 1 calc R U . . .
C02A C 0.6831(4) 0.4487(4) 0.9634(2) 0.0452(13) Uani 1 1 d . . . . .
C02B C 0.5614(4) 0.7008(4) 0.5867(2) 0.0451(13) Uani 1 1 d . . . . .
H3 H 0.603238 0.745194 0.622143 0.054 Uiso 1 1 calc R U . . .
HA H 0.493488 0.691819 0.578958 0.054 Uiso 1 1 calc R U . . .
C02C C 0.6494(4) 1.0395(3) 0.7562(3) 0.0496(14) Uani 1 1 d . . . . .
H02C H 0.607334 1.066082 0.754431 0.060 Uiso 1 1 calc R U . . .
C02E C 0.6260(4) 0.3104(4) 0.8809(3) 0.0566(15) Uani 1 1 d . . . . .
H02E H 0.608233 0.264141 0.851543 0.068 Uiso 1 1 calc R U . . .
C02F C 0.6646(5) 0.3091(4) 0.9405(3) 0.0577(16) Uani 1 1 d . . . . .
H02F H 0.670463 0.260494 0.952772 0.069 Uiso 1 1 calc R U . . .
C02G C 0.6944(4) 0.3776(4) 0.9817(3) 0.0513(15) Uani 1 1 d . . . . .
H02G H 0.722847 0.377452 1.022867 0.062 Uiso 1 1 calc R U . . .
C02H C 0.5365(4) 0.3891(4) 0.6195(2) 0.0527(15) Uani 1 1 d . . . . .
H4 H 0.537557 0.372271 0.658486 0.063 Uiso 1 1 calc R U . . .
HB H 0.601970 0.405490 0.617609 0.063 Uiso 1 1 calc R U . . .
C02I C 1.0298(5) 1.0336(4) 0.8568(3) 0.0622(18) Uani 1 1 d . . . . .
H9 H 1.092762 1.075271 0.884554 0.075 Uiso 1 1 calc R U . . .
HC H 0.987123 1.061927 0.840950 0.075 Uiso 1 1 calc R U . . .
C02J C 0.4681(4) 0.8038(4) 0.9019(3) 0.0509(14) Uani 1 1 d . . . . .
H02J H 0.449968 0.844862 0.914537 0.061 Uiso 1 1 calc R U . . .
C02K C 0.0278(4) 0.3670(4) 0.8543(2) 0.0547(15) Uani 1 1 d . . . . .
H02D H 0.071526 0.350104 0.885033 0.066 Uiso 1 1 calc R U . . .
H02H H -0.027622 0.361718 0.866626 0.066 Uiso 1 1 calc R U . . .
C02L C -0.0847(4) 0.1794(4) 0.7420(3) 0.0630(18) Uani 1 1 d . . . . .
H02I H -0.131599 0.122228 0.739583 0.076 Uiso 1 1 calc R U . . .
H02K H -0.114278 0.202649 0.708504 0.076 Uiso 1 1 calc R U . . .
C02M C 0.2131(5) 0.5438(4) 0.8265(3) 0.0572(16) Uani 1 1 d . . . . .
H02L H 0.229597 0.583366 0.862614 0.069 Uiso 1 1 calc R U . . .
H02M H 0.173372 0.558790 0.791977 0.069 Uiso 1 1 calc R U . . .
C02N C 0.0800(4) 0.4542(4) 0.8492(3) 0.0532(14) Uani 1 1 d . . . . .
H02N H 0.035937 0.471146 0.818862 0.064 Uiso 1 1 calc R U . . .
H02O H 0.102406 0.490961 0.887845 0.064 Uiso 1 1 calc R U . . .
C02O C 0.3648(4) 0.5063(4) 0.7520(3) 0.0568(16) Uani 1 1 d . . . . .
H02P H 0.409490 0.497412 0.787521 0.068 Uiso 1 1 calc R U . . .
H02Q H 0.398059 0.562639 0.744564 0.068 Uiso 1 1 calc R U . . .
C02P C -0.0617(5) 0.2308(4) 0.7991(3) 0.0591(16) Uani 1 1 d . . . . .
H02R H -0.122244 0.225469 0.804966 0.071 Uiso 1 1 calc R U . . .
H02S H -0.025289 0.211505 0.832382 0.071 Uiso 1 1 calc R U . . .
C02Q C 0.3030(4) 0.5505(4) 0.8174(3) 0.0542(15) Uani 1 1 d . . . . .
H02T H 0.342362 0.608918 0.816421 0.065 Uiso 1 1 calc R U . . .
H02U H 0.341515 0.532888 0.850741 0.065 Uiso 1 1 calc R U . . .
C02R C 0.4655(5) 0.3181(4) 0.5705(2) 0.0586(16) Uani 1 1 d . . . . .
H5 H 0.476236 0.267499 0.578342 0.070 Uiso 1 1 calc R U . . .
HD H 0.398952 0.307285 0.568258 0.070 Uiso 1 1 calc R U . . .
C02S C -0.0160(5) 0.1258(4) 0.6850(3) 0.0624(17) Uani 1 1 d . . . . .
H02V H -0.045524 0.146102 0.649583 0.075 Uiso 1 1 calc R U . . .
H02W H -0.061521 0.068460 0.683647 0.075 Uiso 1 1 calc R U . . .
C02T C 0.3395(5) 0.4441(4) 0.7001(3) 0.0596(16) Uani 1 1 d . . . . .
H02X H 0.292016 0.450786 0.664961 0.071 Uiso 1 1 calc R U . . .
H02Y H 0.397892 0.451779 0.690551 0.071 Uiso 1 1 calc R U . . .
C02U C 0.3632(5) 0.3408(4) 0.8658(3) 0.0633(17) Uani 1 1 d . . . . .
H02Z H 0.389017 0.385167 0.900837 0.076 Uiso 1 1 calc R U . . .
HE H 0.390583 0.363988 0.835261 0.076 Uiso 1 1 calc R U . . .
C02V C 0.2304(5) 0.2176(4) 0.6826(3) 0.0612(17) Uani 1 1 d D . . . .
H02 H 0.227042 0.173035 0.654583 0.073 Uiso 1 1 calc R U . . .
HF H 0.265678 0.213912 0.723646 0.073 Uiso 1 1 calc R U . . .
C02W C 0.7954(4) 0.3718(3) 0.7563(3) 0.0561(15) Uani 1 1 d . . . . .
H02A H 0.792714 0.376057 0.796974 0.067 Uiso 1 1 calc R U . . .
H02B H 0.857714 0.369770 0.759411 0.067 Uiso 1 1 calc R U . . .
C02X C 1.1720(5) 1.2136(4) 1.0253(3) 0.069(2) Uani 1 1 d . . . . .
H10 H 1.229906 1.258729 1.022376 0.083 Uiso 1 1 calc R U . . .
HG H 1.174449 1.220456 1.067031 0.083 Uiso 1 1 calc R U . . .
C02Y C 0.3863(5) 0.2685(4) 0.8832(3) 0.0608(16) Uani 1 1 d . . . . .
H1 H 0.387143 0.236127 0.848861 0.073 Uiso 1 1 calc R U . . .
HH H 0.449366 0.287074 0.916043 0.073 Uiso 1 1 calc R U . . .
C02Z C 1.1672(5) 0.9020(5) 1.0239(3) 0.0680(19) Uani 1 1 d . . . . .
H11 H 1.229145 0.898878 1.045440 0.082 Uiso 1 1 calc R U . . .
HI H 1.152275 0.887455 0.980551 0.082 Uiso 1 1 calc R U . . .
C030 C 0.2819(5) 0.3002(4) 0.6688(3) 0.0641(17) Uani 1 1 d D . . . .
H03L H 0.344015 0.304542 0.665942 0.077 Uiso 1 1 calc R U . . .
H03M H 0.242219 0.306330 0.629831 0.077 Uiso 1 1 calc R U . . .
C032 C 1.0435(5) 0.9914(4) 0.8068(3) 0.0683(19) Uani 1 1 d . . . . .
H12 H 0.989927 0.980364 0.768802 0.082 Uiso 1 1 calc R U . . .
HJ H 1.105404 1.025892 0.801981 0.082 Uiso 1 1 calc R U . . .
C033 C 0.9757(5) 0.8923(4) 0.8587(2) 0.0635(18) Uani 1 1 d . U . . .
H13 H 0.908373 0.860299 0.831253 0.076 Uiso 1 1 calc R U . . .
HK H 0.992130 0.858859 0.888890 0.076 Uiso 1 1 calc R U . . .
C034 C 1.0880(5) 0.8424(4) 1.0418(3) 0.0665(18) Uani 1 1 d . . . . .
H14 H 1.086872 0.786194 1.037249 0.080 Uiso 1 1 calc R U . . .
HL H 1.098866 0.860448 1.084024 0.080 Uiso 1 1 calc R U . . .
C035 C 0.0764(6) 0.1264(4) 0.6844(3) 0.0659(19) Uani 1 1 d . . . . .
H03N H 0.109786 0.112862 0.722240 0.079 Uiso 1 1 calc R U . . .
H03O H 0.063956 0.083964 0.651174 0.079 Uiso 1 1 calc R U . . .
C036 C 1.2566(5) 1.1278(4) 1.0448(3) 0.072(2) Uani 1 1 d . . . . .
H15 H 1.262384 1.134122 1.087191 0.086 Uiso 1 1 calc R U . . .
HM H 1.314487 1.171859 1.040966 0.086 Uiso 1 1 calc R U . . .
C037 C 0.9178(5) 0.7821(4) 1.0156(3) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.924214 0.795304 1.057680 0.080 Uiso 1 1 calc R U . . .
HN H 0.914503 0.725495 1.008243 0.080 Uiso 1 1 calc R U . . .
C038 C 0.2293(5) 0.2528(5) 0.8797(3) 0.0674(18) Uani 1 1 d . . . . .
H03P H 0.165486 0.207154 0.857317 0.081 Uiso 1 1 calc R U . . .
H03Q H 0.223502 0.282908 0.913026 0.081 Uiso 1 1 calc R U . . .
C03A C 1.2511(5) 1.0451(5) 1.0250(3) 0.070(2) Uani 1 1 d . . . . .
H17 H 1.238871 1.036392 0.981667 0.084 Uiso 1 1 calc R U . . .
HO H 1.313189 1.041835 1.046115 0.084 Uiso 1 1 calc R U . . .
C03B C 0.7133(5) 0.2920(4) 0.7180(4) 0.072(2) Uani 1 1 d . . . . .
H03A H 0.716960 0.244924 0.737894 0.087 Uiso 1 1 calc R U . . .
H03B H 0.651172 0.294260 0.715070 0.087 Uiso 1 1 calc R U . . .
C03C C 1.0458(5) 0.6479(5) 0.7506(3) 0.074(2) Uani 1 1 d . U . . .
H03C H 1.087912 0.639961 0.730221 0.089 Uiso 1 1 calc R U . . .
H03D H 1.037421 0.606785 0.777447 0.089 Uiso 1 1 calc R U . . .
C03D C 1.0441(7) 0.9138(5) 0.8250(3) 0.082(2) Uani 1 1 d . . . . .
H18 H 1.109622 0.921764 0.850840 0.098 Uiso 1 1 calc R U . . .
HP H 1.020941 0.870030 0.789976 0.098 Uiso 1 1 calc R U . . .
C03E C -0.0164(7) 0.4275(6) 0.5726(3) 0.085(2) Uani 1 1 d . . . . .
H03R H 0.041584 0.475620 0.572726 0.102 Uiso 1 1 calc R U . . .
H03S H -0.064002 0.407456 0.531461 0.102 Uiso 1 1 calc R U . . .
C03F C 0.1636(7) 0.3847(5) 0.4609(4) 0.090(2) Uani 1 1 d . U . . .
H03 H 0.097263 0.373795 0.434586 0.108 Uiso 1 1 calc R U . . .
HQ H 0.164016 0.333067 0.474923 0.108 Uiso 1 1 calc R U . . .
C03G C 0.3037(5) 0.2189(5) 0.9031(4) 0.075(2) Uani 1 1 d . . . . .
H03T H 0.277185 0.159104 0.886348 0.089 Uiso 1 1 calc R U . . .
H03U H 0.325418 0.226038 0.947119 0.089 Uiso 1 1 calc R U . . .
C03J C 1.0966(5) 0.7282(5) 0.7868(4) 0.088(2) Uani 1 1 d . U . . .
H03E H 1.054521 0.735441 0.807462 0.105 Uiso 1 1 calc R U . . .
H03F H 1.103254 0.769042 0.759632 0.105 Uiso 1 1 calc R U . . .
C03L C -0.0023(7) 0.4373(6) 0.6708(3) 0.089(2) Uani 1 1 d D . . . .
H03V H -0.038711 0.424827 0.698524 0.106 Uiso 1 1 calc R U . . .
H03W H 0.058730 0.487325 0.689994 0.106 Uiso 1 1 calc R U . . .
C03N C -0.0594(6) 0.4499(6) 0.6150(3) 0.083(2) Uani 1 1 d D . . . .
H03X H -0.051463 0.508251 0.616839 0.099 Uiso 1 1 calc R U . . .
H03Y H -0.128860 0.412793 0.603720 0.099 Uiso 1 1 calc R U . . .
C03P C 0.7141(7) 0.2761(5) 0.6563(4) 0.089(3) Uani 1 1 d . . . . .
H03G H 0.662762 0.221628 0.635226 0.134 Uiso 1 1 calc R U . . .
H03H H 0.776848 0.277070 0.658706 0.134 Uiso 1 1 calc R U . . .
H03I H 0.703261 0.319216 0.634666 0.134 Uiso 1 1 calc R U . . .
C03Q C 1.1945(5) 0.7525(6) 0.8330(4) 0.093(3) Uani 1 1 d . U . . .
H03J H 1.192142 0.704842 0.853671 0.112 Uiso 1 1 calc R U . . .
H03K H 1.240450 0.759632 0.811800 0.112 Uiso 1 1 calc R U . . .
C03R C 0.2829(6) 0.5216(6) 0.5018(4) 0.091(2) Uani 1 1 d . U . . .
H6 H 0.261150 0.560672 0.479750 0.109 Uiso 1 1 calc R U . . .
HR H 0.334198 0.552682 0.540520 0.109 Uiso 1 1 calc R U . . .
C03T C 0.0107(8) 0.3565(7) 0.5984(3) 0.106(3) Uani 1 1 d D . . . .
H03Z H -0.040053 0.301480 0.576061 0.127 Uiso 1 1 calc R U . . .
HS H 0.072781 0.361754 0.594991 0.127 Uiso 1 1 calc R U . . .
C03W C 0.2356(6) 0.4182(5) 0.4290(3) 0.0734(13) Uani 1 1 d . U . . .
H7 H 0.252539 0.373916 0.415967 0.088 Uiso 1 1 calc R U . . .
HT H 0.207868 0.439296 0.393500 0.088 Uiso 1 1 calc R U . . .
C03Z C 0.1991(8) 0.4520(6) 0.5108(5) 0.109(2) Uani 1 1 d . U . . .
H8 H 0.221062 0.433921 0.549122 0.131 Uiso 1 1 calc R U . . .
HU H 0.147804 0.470236 0.510747 0.131 Uiso 1 1 calc R U . . .
C043 C 1.2347(7) 0.8243(6) 0.8776(4) 0.0948(19) Uani 1 1 d . U . . .
H04A H 1.278942 0.871129 0.865877 0.142 Uiso 1 1 calc R U . . .
H04B H 1.270301 0.813798 0.915552 0.142 Uiso 1 1 calc R U . . .
H04C H 1.182783 0.837570 0.882212 0.142 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K01 O00A 2.783(3) . ?
K01 O00A 2.783(3) 2_666 ?
K01 O00B 2.832(3) . ?
K01 O00B 2.832(3) 2_666 ?
K01 O00F 2.810(4) 2_666 ?
K01 O00F 2.810(4) . ?
K01 O017 2.692(5) 2_666 ?
K01 O017 2.692(5) . ?
K02 O00C 2.804(4) . ?
K02 O00D 2.845(4) . ?
K02 O00E 2.788(4) . ?
K02 O00G 2.780(4) . ?
K02 O00H 2.796(4) . ?
K02 O00J 2.787(4) . ?
K02 O00O 2.655(5) . ?
K02 O01E 2.728(5) . ?
K03 O00I 2.812(4) 2_777 ?
K03 O00I 2.812(4) . ?
K03 O00K 2.800(5) . ?
K03 O00K 2.800(5) 2_777 ?
K03 O00L 2.816(5) . ?
K03 O00L 2.817(5) 2_777 ?
K03 O00M 2.670(4) . ?
K03 O00M 2.670(4) 2_777 ?
Cl04 C01H 1.735(5) . ?
Cl05 C01M 1.748(5) . ?
Cl06 C01L 1.754(5) . ?
Cl07 C02A 1.745(6) . ?
O008 C00X 1.407(6) . ?
O008 C01K 1.432(6) . ?
O009 C012 1.384(6) . ?
O009 C03C 1.409(8) . ?
O00A C01Q 1.430(6) . ?
O00A C02B 1.413(7) . ?
O00B C01V 1.441(6) . ?
O00B C02H 1.428(8) . ?
O00C C02O 1.436(7) . ?
O00C C02Q 1.411(7) . ?
O00D C02K 1.407(7) . ?
O00D C02P 1.421(7) . ?
O00E C02L 1.427(8) . ?
O00E C02S 1.420(7) . ?
O00F C027 1.425(6) . ?
O00F C02R 1.419(6) . ?
O00G C02M 1.416(7) . ?
O00G C02N 1.397(7) . ?
O00H C02T 1.417(7) . ?
O00H C030 1.408(7) . ?
O00I C02X 1.403(9) . ?
O00I C036 1.439(9) . ?
O00J C02V 1.402(8) . ?
O00J C035 1.450(7) . ?
O00K C02Z 1.409(9) . ?
O00K C03A 1.421(7) . ?
O00L C034 1.421(9) . ?
O00L C037 1.431(7) . ?
O00M C02I 1.426(7) . ?
O00M C033 1.431(8) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.401(6) . ?
C00N C00Q 1.405(6) . ?
O00O C02U 1.423(8) . ?
O00O C038 1.392(7) . ?
C00P C00T 1.420(6) . ?
C00P C00U 1.464(5) . ?
C00Q C00W 1.455(6) . ?
C00Q C00Y 1.438(6) . ?
C00R C00S 1.410(6) . ?
C00R C00V 1.445(6) . ?
C00R C013 1.432(7) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.401(6) . ?
C00T C012 1.455(7) . ?
C00T C01D 1.402(6) . ?
C00U C011 1.432(6) . ?
C00V C010 1.406(7) . ?
C00V C016 1.465(6) . ?
C00W C015 1.455(6) . ?
C00W C018 1.412(7) . ?
C00X C011 1.426(6) . ?
C00X C012 1.358(6) . ?
C00Y C014 1.429(6) . ?
C00Y C01D 1.389(7) . ?
C00Z C014 1.466(6) . ?
C00Z C01H 1.412(7) . ?
C00Z C01L 1.402(7) . ?
C010 C01C 1.471(7) . ?
C010 C01I 1.435(6) . ?
C011 C01B 1.404(6) . ?
C013 C019 1.432(6) . ?
C013 C01B 1.385(7) . ?
C014 C015 1.405(7) . ?
C015 C01J 1.428(6) . ?
C016 C019 1.401(7) . ?
C016 C01F 1.424(6) . ?
O017 C03R 1.378(9) . ?
O017 C03W 1.362(9) . ?
C018 C01A 1.466(6) . ?
C018 C01T 1.425(7) . ?
C019 C01G 1.481(7) . ?
C01A C01N 1.398(7) . ?
C01A C01R 1.425(7) . ?
C01B H01B 0.9500 . ?
C01C C01P 1.419(7) . ?
C01C C01X 1.411(7) . ?
C01D H01D 0.9500 . ?
O01E C03L 1.513(9) . ?
O01E C03T 1.312(9) . ?
C01F H01F 0.9500 . ?
C01F C01U 1.341(8) . ?
C01G C01M 1.402(7) . ?
C01G C02A 1.367(7) . ?
C01H C01S 1.388(7) . ?
C01I C01U 1.447(8) . ?
C01I C020 1.399(8) . ?
C01J H01J 0.9500 . ?
C01J C01Z 1.357(8) . ?
C01K H01A 0.9900 . ?
C01K H01C 0.9900 . ?
C01K C02W 1.514(8) . ?
C01L C023 1.381(8) . ?
C01M C02E 1.394(8) . ?
C01N H01N 0.9500 . ?
C01N C01W 1.370(7) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.380(7) . ?
C01Q H01E 0.9900 . ?
C01Q H01G 0.9900 . ?
C01Q C01V 1.484(8) . ?
C01R C022 1.428(8) . ?
C01R C02C 1.415(8) . ?
C01S H01S 0.9500 . ?
C01S C024 1.348(8) . ?
C01T C01Z 1.426(7) . ?
C01T C025 1.427(8) . ?
C01U H01U 0.9500 . ?
C01V H01H 0.9900 . ?
C01V H01I 0.9900 . ?
C01W H01W 0.9500 . ?
C01W C026 1.402(9) . ?
C01X C028 1.419(8) . ?
C01X C02J 1.423(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.402(8) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02J 1.369(9) . ?
C021 H021 0.9500 . ?
C021 C028 1.363(9) . ?
C022 H022 0.9500 . ?
C022 C025 1.353(8) . ?
C023 H023 0.9500 . ?
C023 C024 1.391(8) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02C 1.339(9) . ?
C027 H2 0.9900 . ?
C027 H 0.9900 . ?
C027 C02B 1.495(7) 2_666 ?
C028 H028 0.9500 . ?
C02A C02G 1.410(8) . ?
C02B H3 0.9900 . ?
C02B HA 0.9900 . ?
C02C H02C 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02F 1.375(9) . ?
C02F H02F 0.9500 . ?
C02F C02G 1.359(9) . ?
C02G H02G 0.9500 . ?
C02H H4 0.9900 . ?
C02H HB 0.9900 . ?
C02H C02R 1.488(8) . ?
C02I H9 0.9900 . ?
C02I HC 0.9900 . ?
C02I C032 1.503(9) . ?
C02J H02J 0.9500 . ?
C02K H02D 0.9900 . ?
C02K H02H 0.9900 . ?
C02K C02N 1.480(9) . ?
C02L H02I 0.9900 . ?
C02L H02K 0.9900 . ?
C02L C02P 1.473(9) . ?
C02M H02L 0.9900 . ?
C02M H02M 0.9900 . ?
C02M C02Q 1.480(9) . ?
C02N H02N 0.9900 . ?
C02N H02O 0.9900 . ?
C02O H02P 0.9900 . ?
C02O H02Q 0.9900 . ?
C02O C02T 1.471(9) . ?
C02P H02R 0.9900 . ?
C02P H02S 0.9900 . ?
C02Q H02T 0.9900 . ?
C02Q H02U 0.9900 . ?
C02R H5 0.9900 . ?
C02R HD 0.9900 . ?
C02S H02V 0.9900 . ?
C02S H02W 0.9900 . ?
C02S C035 1.478(10) . ?
C02T H02X 0.9900 . ?
C02T H02Y 0.9900 . ?
C02U H02Z 0.9900 . ?
C02U HE 0.9900 . ?
C02U C02Y 1.504(10) . ?
C02V H02 0.9900 . ?
C02V HF 0.9900 . ?
C02V C030 1.490(9) . ?
C02W H02A 0.9900 . ?
C02W H02B 0.9900 . ?
C02W C03B 1.516(9) . ?
C02X H10 0.9900 . ?
C02X HG 0.9900 . ?
C02X C037 1.500(11) 2_777 ?
C02Y H1 0.9900 . ?
C02Y HH 0.9900 . ?
C02Y C03G 1.510(9) . ?
C02Z H11 0.9900 . ?
C02Z HI 0.9900 . ?
C02Z C034 1.502(10) . ?
C030 H03L 0.9900 . ?
C030 H03M 0.9900 . ?
C032 H12 0.9900 . ?
C032 HJ 0.9900 . ?
C032 C03D 1.462(11) . ?
C033 H13 0.9900 . ?
C033 HK 0.9900 . ?
C033 C03D 1.497(11) . ?
C034 H14 0.9900 . ?
C034 HL 0.9900 . ?
C035 H03N 0.9900 . ?
C035 H03O 0.9900 . ?
C036 H15 0.9900 . ?
C036 HM 0.9900 . ?
C036 C03A 1.483(11) . ?
C037 H16 0.9900 . ?
C037 HN 0.9900 . ?
C038 H03P 0.9900 . ?
C038 H03Q 0.9900 . ?
C038 C03G 1.501(10) . ?
C03A H17 0.9900 . ?
C03A HO 0.9900 . ?
C03B H03A 0.9900 . ?
C03B H03B 0.9900 . ?
C03B C03P 1.499(12) . ?
C03C H03C 0.9900 . ?
C03C H03D 0.9900 . ?
C03C C03J 1.422(11) . ?
C03D H18 0.9900 . ?
C03D HP 0.9900 . ?
C03E H03R 0.9900 . ?
C03E H03S 0.9900 . ?
C03E C03N 1.505(12) . ?
C03E C03T 1.571(12) . ?
C03F H03 0.9900 . ?
C03F HQ 0.9900 . ?
C03F C03W 1.523(11) . ?
C03F C03Z 1.457(12) . ?
C03G H03T 0.9900 . ?
C03G H03U 0.9900 . ?
C03J H03E 0.9900 . ?
C03J H03F 0.9900 . ?
C03J C03Q 1.497(11) . ?
C03L H03V 0.9900 . ?
C03L H03W 0.9900 . ?
C03L C03N 1.449(7) . ?
C03N H03X 0.9900 . ?
C03N H03Y 0.9900 . ?
C03P H03G 0.9800 . ?
C03P H03H 0.9800 . ?
C03P H03I 0.9800 . ?
C03Q H03J 0.9900 . ?
C03Q H03K 0.9900 . ?
C03Q C043 1.420(11) . ?
C03R H6 0.9900 . ?
C03R HR 0.9900 . ?
C03R C03Z 1.516(12) . ?
C03T H03Z 0.9900 . ?
C03T HS 0.9900 . ?
C03W H7 0.9900 . ?
C03W HT 0.9900 . ?
C03Z H8 0.9900 . ?
C03Z HU 0.9900 . ?
C043 H04A 0.9800 . ?
C043 H04B 0.9800 . ?
C043 H04C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00A K01 O00A 180.0 . 2_666 ?
O00A K01 O00B 118.77(11) . 2_666 ?
O00A K01 O00B 61.23(11) 2_666 2_666 ?
O00A K01 O00B 118.77(11) 2_666 . ?
O00A K01 O00B 61.23(11) . . ?
O00A K01 O00F 121.02(10) . . ?
O00A K01 O00F 58.98(10) . 2_666 ?
O00A K01 O00F 58.97(10) 2_666 . ?
O00A K01 O00F 121.03(10) 2_666 2_666 ?
O00B K01 O00B 180.00(16) 2_666 . ?
O00F K01 O00B 61.28(11) . . ?
O00F K01 O00B 118.72(11) 2_666 . ?
O00F K01 O00B 118.72(11) . 2_666 ?
O00F K01 O00B 61.28(11) 2_666 2_666 ?
O00F K01 O00F 180.0 . 2_666 ?
O017 K01 O00A 84.26(13) . 2_666 ?
O017 K01 O00A 95.74(13) . . ?
O017 K01 O00A 84.26(13) 2_666 . ?
O017 K01 O00A 95.74(13) 2_666 2_666 ?
O017 K01 O00B 94.08(16) 2_666 2_666 ?
O017 K01 O00B 85.92(16) . 2_666 ?
O017 K01 O00B 94.08(16) . . ?
O017 K01 O00B 85.92(16) 2_666 . ?
O017 K01 O00F 79.77(16) . 2_666 ?
O017 K01 O00F 79.77(16) 2_666 . ?
O017 K01 O00F 100.23(16) . . ?
O017 K01 O00F 100.23(16) 2_666 2_666 ?
O017 K01 O017 180.0 . 2_666 ?
O00C K02 O00D 117.78(12) . . ?
O00E K02 O00C 178.31(13) . . ?
O00E K02 O00D 60.74(12) . . ?
O00E K02 O00H 121.35(13) . . ?
O00E K02 O00J 61.64(13) . . ?
O00G K02 O00C 60.88(11) . . ?
O00G K02 O00D 58.90(11) . . ?
O00G K02 O00E 117.91(12) . . ?
O00G K02 O00H 117.59(12) . . ?
O00G K02 O00J 174.11(13) . . ?
O00H K02 O00C 60.21(12) . . ?
O00H K02 O00D 174.62(12) . . ?
O00J K02 O00C 119.70(12) . . ?
O00J K02 O00D 121.86(12) . . ?
O00J K02 O00H 61.15(12) . . ?
O00O K02 O00C 92.22(12) . . ?
O00O K02 O00D 96.87(13) . . ?
O00O K02 O00E 88.81(13) . . ?
O00O K02 O00G 85.02(14) . . ?
O00O K02 O00H 78.46(13) . . ?
O00O K02 O00J 89.09(15) . . ?
O00O K02 O01E 178.39(17) . . ?
O01E K02 O00C 89.20(16) . . ?
O01E K02 O00D 83.12(15) . . ?
O01E K02 O00E 89.79(16) . . ?
O01E K02 O00G 96.33(15) . . ?
O01E K02 O00H 101.62(15) . . ?
O01E K02 O00J 89.55(15) . . ?
O00I K03 O00I 180.0 . 2_777 ?
O00I K03 O00L 60.16(14) . 2_777 ?
O00I K03 O00L 60.16(14) 2_777 . ?
O00I K03 O00L 119.84(14) 2_777 2_777 ?
O00I K03 O00L 119.84(14) . . ?
O00K K03 O00I 60.98(14) . . ?
O00K K03 O00I 60.98(14) 2_777 2_777 ?
O00K K03 O00I 119.02(14) 2_777 . ?
O00K K03 O00I 119.02(14) . 2_777 ?
O00K K03 O00K 180.0 . 2_777 ?
O00K K03 O00L 60.21(13) . . ?
O00K K03 O00L 60.21(13) 2_777 2_777 ?
O00K K03 O00L 119.79(13) . 2_777 ?
O00K K03 O00L 119.79(13) 2_777 . ?
O00L K03 O00L 180.0 . 2_777 ?
O00M K03 O00I 96.75(12) 2_777 . ?
O00M K03 O00I 83.25(12) . . ?
O00M K03 O00I 96.75(12) . 2_777 ?
O00M K03 O00I 83.25(12) 2_777 2_777 ?
O00M K03 O00K 90.30(14) 2_777 . ?
O00M K03 O00K 89.70(14) . . ?
O00M K03 O00K 90.30(14) . 2_777 ?
O00M K03 O00K 89.70(14) 2_777 2_777 ?
O00M K03 O00L 84.90(13) 2_777 2_777 ?
O00M K03 O00L 95.10(13) 2_777 . ?
O00M K03 O00L 95.10(13) . 2_777 ?
O00M K03 O00L 84.90(13) . . ?
O00M K03 O00M 180.0 . 2_777 ?
C00X O008 C01K 111.0(3) . . ?
C012 O009 C03C 113.4(4) . . ?
C01Q O00A K01 114.2(3) . . ?
C02B O00A K01 117.8(3) . . ?
C02B O00A C01Q 113.0(4) . . ?
C01V O00B K01 110.9(3) . . ?
C02H O00B K01 109.1(3) . . ?
C02H O00B C01V 111.5(4) . . ?
C02O O00C K02 115.6(3) . . ?
C02Q O00C K02 113.5(3) . . ?
C02Q O00C C02O 110.8(4) . . ?
C02K O00D K02 113.4(3) . . ?
C02K O00D C02P 112.9(4) . . ?
C02P O00D K02 113.7(3) . . ?
C02L O00E K02 111.8(3) . . ?
C02S O00E K02 111.8(3) . . ?
C02S O00E C02L 112.3(5) . . ?
C027 O00F K01 115.6(3) . . ?
C02R O00F K01 114.4(4) . . ?
C02R O00F C027 112.9(4) . . ?
C02M O00G K02 114.6(3) . . ?
C02N O00G K02 119.5(3) . . ?
C02N O00G C02M 113.8(5) . . ?
C02T O00H K02 113.3(3) . . ?
C030 O00H K02 113.8(3) . . ?
C030 O00H C02T 112.8(5) . . ?
C02X O00I K03 114.0(4) . . ?
C02X O00I C036 112.6(5) . . ?
C036 O00I K03 112.7(3) . . ?
C02V O00J K02 111.2(3) . . ?
C02V O00J C035 113.7(5) . . ?
C035 O00J K02 113.3(3) . . ?
C02Z O00K K03 115.1(4) . . ?
C02Z O00K C03A 113.5(6) . . ?
C03A O00K K03 114.4(4) . . ?
C034 O00L K03 113.4(4) . . ?
C034 O00L C037 112.3(5) . . ?
C037 O00L K03 114.5(4) . . ?
C02I O00M K03 123.0(3) . . ?
C02I O00M C033 108.7(5) . . ?
C033 O00M K03 123.2(3) . . ?
C00P C00N H00N 119.1 . . ?
C00P C00N C00Q 121.8(4) . . ?
C00Q C00N H00N 119.1 . . ?
C02U O00O K02 130.1(3) . . ?
C038 O00O K02 123.8(4) . . ?
C038 O00O C02U 106.0(5) . . ?
C00N C00P C00T 118.8(4) . . ?
C00N C00P C00U 121.8(4) . . ?
C00T C00P C00U 119.3(4) . . ?
C00N C00Q C00W 133.4(4) . . ?
C00N C00Q C00Y 118.2(4) . . ?
C00Y C00Q C00W 107.8(4) . . ?
C00S C00R C00V 133.6(4) . . ?
C00S C00R C013 117.5(4) . . ?
C013 C00R C00V 108.6(4) . . ?
C00R C00S H00S 118.9 . . ?
C00U C00S C00R 122.3(4) . . ?
C00U C00S H00S 118.9 . . ?
C00P C00T C012 119.5(4) . . ?
C01D C00T C00P 120.4(4) . . ?
C01D C00T C012 120.0(4) . . ?
C00S C00U C00P 122.9(4) . . ?
C00S C00U C011 118.3(4) . . ?
C011 C00U C00P 118.8(4) . . ?
C00R C00V C016 104.6(4) . . ?
C010 C00V C00R 136.2(4) . . ?
C010 C00V C016 119.2(4) . . ?
C00Q C00W C015 105.1(4) . . ?
C018 C00W C00Q 135.2(4) . . ?
C018 C00W C015 119.7(4) . . ?
O008 C00X C011 118.4(4) . . ?
C012 C00X O008 119.7(4) . . ?
C012 C00X C011 121.8(4) . . ?
C014 C00Y C00Q 109.2(4) . . ?
C01D C00Y C00Q 120.3(4) . . ?
C01D C00Y C014 130.3(4) . . ?
C01H C00Z C014 123.2(4) . . ?
C01L C00Z C014 123.0(4) . . ?
C01L C00Z C01H 113.8(4) . . ?
C00V C010 C01C 125.6(4) . . ?
C00V C010 C01I 118.9(4) . . ?
C01I C010 C01C 115.4(4) . . ?
C00X C011 C00U 119.7(4) . . ?
C01B C011 C00U 120.2(4) . . ?
C01B C011 C00X 120.1(4) . . ?
O009 C012 C00T 118.3(4) . . ?
C00X C012 O009 121.1(4) . . ?
C00X C012 C00T 120.5(4) . . ?
C019 C013 C00R 109.0(4) . . ?
C01B C013 C00R 121.3(4) . . ?
C01B C013 C019 129.3(5) . . ?
C00Y C014 C00Z 124.6(4) . . ?
C015 C014 C00Y 106.9(4) . . ?
C015 C014 C00Z 128.4(4) . . ?
C014 C015 C00W 110.7(4) . . ?
C014 C015 C01J 130.0(4) . . ?
C01J C015 C00W 119.2(5) . . ?
C019 C016 C00V 110.8(4) . . ?
C019 C016 C01F 129.7(4) . . ?
C01F C016 C00V 119.5(5) . . ?
C03R O017 K01 124.0(5) . . ?
C03W O017 K01 127.3(5) . . ?
C03W O017 C03R 107.0(6) . . ?
C00W C018 C01A 125.2(4) . . ?
C00W C018 C01T 118.0(4) . . ?
C01T C018 C01A 116.3(4) . . ?
C013 C019 C01G 123.6(4) . . ?
C016 C019 C013 106.8(4) . . ?
C016 C019 C01G 129.6(4) . . ?
C01N C01A C018 122.5(5) . . ?
C01N C01A C01R 117.2(4) . . ?
C01R C01A C018 119.8(4) . . ?
C011 C01B H01B 119.9 . . ?
C013 C01B C011 120.3(4) . . ?
C013 C01B H01B 119.9 . . ?
C01P C01C C010 121.5(4) . . ?
C01X C01C C010 120.1(4) . . ?
C01X C01C C01P 118.1(5) . . ?
C00T C01D H01D 119.8 . . ?
C00Y C01D C00T 120.3(4) . . ?
C00Y C01D H01D 119.8 . . ?
C03L O01E K02 111.7(3) . . ?
C03T O01E K02 129.6(5) . . ?
C03T O01E C03L 109.8(6) . . ?
C016 C01F H01F 120.1 . . ?
C01U C01F C016 119.9(5) . . ?
C01U C01F H01F 120.1 . . ?
C01M C01G C019 121.4(4) . . ?
C02A C01G C019 124.1(5) . . ?
C02A C01G C01M 114.5(5) . . ?
C00Z C01H Cl04 118.7(4) . . ?
C01S C01H Cl04 118.0(4) . . ?
C01S C01H C00Z 123.2(5) . . ?
C010 C01I C01U 118.6(5) . . ?
C020 C01I C010 121.0(5) . . ?
C020 C01I C01U 120.4(4) . . ?
C015 C01J H01J 120.2 . . ?
C01Z C01J C015 119.6(4) . . ?
C01Z C01J H01J 120.2 . . ?
O008 C01K H01A 109.7 . . ?
O008 C01K H01C 109.7 . . ?
O008 C01K C02W 109.7(4) . . ?
H01A C01K H01C 108.2 . . ?
C02W C01K H01A 109.7 . . ?
C02W C01K H01C 109.7 . . ?
C00Z C01L Cl06 119.5(4) . . ?
C023 C01L Cl06 116.5(4) . . ?
C023 C01L C00Z 123.9(5) . . ?
C01G C01M Cl05 120.4(4) . . ?
C02E C01M Cl05 115.9(4) . . ?
C02E C01M C01G 123.7(5) . . ?
C01A C01N H01N 118.9 . . ?
C01W C01N C01A 122.1(5) . . ?
C01W C01N H01N 118.9 . . ?
C01C C01P H01P 119.4 . . ?
C01Y C01P C01C 121.2(5) . . ?
C01Y C01P H01P 119.4 . . ?
O00A C01Q H01E 109.9 . . ?
O00A C01Q H01G 109.9 . . ?
O00A C01Q C01V 108.7(4) . . ?
H01E C01Q H01G 108.3 . . ?
C01V C01Q H01E 109.9 . . ?
C01V C01Q H01G 109.9 . . ?
C022 C01R C01A 120.0(5) . . ?
C02C C01R C01A 119.1(5) . . ?
C02C C01R C022 120.6(5) . . ?
C01H C01S H01S 120.1 . . ?
C024 C01S C01H 119.9(5) . . ?
C024 C01S H01S 120.1 . . ?
C018 C01T C01Z 120.1(5) . . ?
C025 C01T C018 120.2(5) . . ?
C025 C01T C01Z 119.7(5) . . ?
C01F C01U C01I 122.5(4) . . ?
C01F C01U H01U 118.8 . . ?
C01I C01U H01U 118.8 . . ?
O00B C01V C01Q 108.7(4) . . ?
O00B C01V H01H 109.9 . . ?
O00B C01V H01I 109.9 . . ?
C01Q C01V H01H 109.9 . . ?
C01Q C01V H01I 109.9 . . ?
H01H C01V H01I 108.3 . . ?
C01N C01W H01W 120.1 . . ?
C01N C01W C026 119.9(5) . . ?
C026 C01W H01W 120.1 . . ?
C01C C01X C028 118.8(5) . . ?
C01C C01X C02J 120.6(5) . . ?
C028 C01X C02J 120.5(5) . . ?
C01P C01Y H01Y 119.8 . . ?
C01P C01Y C021 120.3(5) . . ?
C021 C01Y H01Y 119.8 . . ?
C01J C01Z C01T 121.9(5) . . ?
C01J C01Z H01Z 119.1 . . ?
C01T C01Z H01Z 119.1 . . ?
C01I C020 H020 118.7 . . ?
C02J C020 C01I 122.5(5) . . ?
C02J C020 H020 118.7 . . ?
C01Y C021 H021 120.3 . . ?
C028 C021 C01Y 119.3(5) . . ?
C028 C021 H021 120.3 . . ?
C01R C022 H022 120.3 . . ?
C025 C022 C01R 119.5(5) . . ?
C025 C022 H022 120.3 . . ?
C01L C023 H023 120.7 . . ?
C01L C023 C024 118.7(5) . . ?
C024 C023 H023 120.7 . . ?
C01S C024 C023 120.6(5) . . ?
C01S C024 H024 119.7 . . ?
C023 C024 H024 119.7 . . ?
C01T C025 H025 118.9 . . ?
C022 C025 C01T 122.3(5) . . ?
C022 C025 H025 118.9 . . ?
C01W C026 H026 120.0 . . ?
C02C C026 C01W 120.0(5) . . ?
C02C C026 H026 120.0 . . ?
O00F C027 H2 110.3 . . ?
O00F C027 H 110.3 . . ?
O00F C027 C02B 107.0(5) . 2_666 ?
H2 C027 H 108.6 . . ?
C02B C027 H2 110.3 2_666 . ?
C02B C027 H 110.3 2_666 . ?
C01X C028 H028 119.0 . . ?
C021 C028 C01X 121.9(6) . . ?
C021 C028 H028 119.0 . . ?
C01G C02A Cl07 120.5(4) . . ?
C01G C02A C02G 123.3(6) . . ?
C02G C02A Cl07 116.0(4) . . ?
O00A C02B C027 108.7(4) . 2_666 ?
O00A C02B H3 110.0 . . ?
O00A C02B HA 110.0 . . ?
C027 C02B H3 110.0 2_666 . ?
C027 C02B HA 110.0 2_666 . ?
H3 C02B HA 108.3 . . ?
C01R C02C H02C 119.3 . . ?
C026 C02C C01R 121.5(6) . . ?
C026 C02C H02C 119.3 . . ?
C01M C02E H02E 120.6 . . ?
C02F C02E C01M 118.8(6) . . ?
C02F C02E H02E 120.6 . . ?
C02E C02F H02F 120.1 . . ?
C02G C02F C02E 119.8(6) . . ?
C02G C02F H02F 120.1 . . ?
C02A C02G H02G 120.1 . . ?
C02F C02G C02A 119.8(5) . . ?
C02F C02G H02G 120.1 . . ?
O00B C02H H4 109.7 . . ?
O00B C02H HB 109.7 . . ?
O00B C02H C02R 109.7(5) . . ?
H4 C02H HB 108.2 . . ?
C02R C02H H4 109.7 . . ?
C02R C02H HB 109.7 . . ?
O00M C02I H9 110.4 . . ?
O00M C02I HC 110.4 . . ?
O00M C02I C032 106.5(5) . . ?
H9 C02I HC 108.6 . . ?
C032 C02I H9 110.4 . . ?
C032 C02I HC 110.4 . . ?
C01X C02J H02J 120.6 . . ?
C020 C02J C01X 118.8(5) . . ?
C020 C02J H02J 120.6 . . ?
O00D C02K H02D 109.8 . . ?
O00D C02K H02H 109.8 . . ?
O00D C02K C02N 109.4(5) . . ?
H02D C02K H02H 108.2 . . ?
C02N C02K H02D 109.8 . . ?
C02N C02K H02H 109.8 . . ?
O00E C02L H02I 109.8 . . ?
O00E C02L H02K 109.8 . . ?
O00E C02L C02P 109.4(5) . . ?
H02I C02L H02K 108.2 . . ?
C02P C02L H02I 109.8 . . ?
C02P C02L H02K 109.8 . . ?
O00G C02M H02L 109.5 . . ?
O00G C02M H02M 109.5 . . ?
O00G C02M C02Q 110.9(5) . . ?
H02L C02M H02M 108.0 . . ?
C02Q C02M H02L 109.5 . . ?
C02Q C02M H02M 109.5 . . ?
O00G C02N C02K 110.0(5) . . ?
O00G C02N H02N 109.7 . . ?
O00G C02N H02O 109.7 . . ?
C02K C02N H02N 109.7 . . ?
C02K C02N H02O 109.7 . . ?
H02N C02N H02O 108.2 . . ?
O00C C02O H02P 109.6 . . ?
O00C C02O H02Q 109.6 . . ?
O00C C02O C02T 110.1(5) . . ?
H02P C02O H02Q 108.2 . . ?
C02T C02O H02P 109.6 . . ?
C02T C02O H02Q 109.6 . . ?
O00D C02P C02L 109.6(5) . . ?
O00D C02P H02R 109.7 . . ?
O00D C02P H02S 109.7 . . ?
C02L C02P H02R 109.7 . . ?
C02L C02P H02S 109.7 . . ?
H02R C02P H02S 108.2 . . ?
O00C C02Q C02M 109.3(4) . . ?
O00C C02Q H02T 109.8 . . ?
O00C C02Q H02U 109.8 . . ?
C02M C02Q H02T 109.8 . . ?
C02M C02Q H02U 109.8 . . ?
H02T C02Q H02U 108.3 . . ?
O00F C02R C02H 108.9(5) . . ?
O00F C02R H5 109.9 . . ?
O00F C02R HD 109.9 . . ?
C02H C02R H5 109.9 . . ?
C02H C02R HD 109.9 . . ?
H5 C02R HD 108.3 . . ?
O00E C02S H02V 109.9 . . ?
O00E C02S H02W 109.9 . . ?
O00E C02S C035 109.0(5) . . ?
H02V C02S H02W 108.3 . . ?
C035 C02S H02V 109.9 . . ?
C035 C02S H02W 109.9 . . ?
O00H C02T C02O 108.7(5) . . ?
O00H C02T H02X 109.9 . . ?
O00H C02T H02Y 109.9 . . ?
C02O C02T H02X 109.9 . . ?
C02O C02T H02Y 109.9 . . ?
H02X C02T H02Y 108.3 . . ?
O00O C02U H02Z 110.9 . . ?
O00O C02U HE 110.9 . . ?
O00O C02U C02Y 104.3(5) . . ?
H02Z C02U HE 108.9 . . ?
C02Y C02U H02Z 110.9 . . ?
C02Y C02U HE 110.9 . . ?
O00J C02V H02 110.0 . . ?
O00J C02V HF 110.0 . . ?
O00J C02V C030 108.6(5) . . ?
H02 C02V HF 108.4 . . ?
C030 C02V H02 110.0 . . ?
C030 C02V HF 110.0 . . ?
C01K C02W H02A 109.0 . . ?
C01K C02W H02B 109.0 . . ?
C01K C02W C03B 112.7(5) . . ?
H02A C02W H02B 107.8 . . ?
C03B C02W H02A 109.0 . . ?
C03B C02W H02B 109.0 . . ?
O00I C02X H10 109.9 . . ?
O00I C02X HG 109.9 . . ?
O00I C02X C037 108.9(5) . 2_777 ?
H10 C02X HG 108.3 . . ?
C037 C02X H10 109.9 2_777 . ?
C037 C02X HG 109.9 2_777 . ?
C02U C02Y H1 111.4 . . ?
C02U C02Y HH 111.4 . . ?
H1 C02Y HH 109.2 . . ?
C03G C02Y C02U 101.9(6) . . ?
C03G C02Y H1 111.4 . . ?
C03G C02Y HH 111.4 . . ?
O00K C02Z H11 109.9 . . ?
O00K C02Z HI 109.9 . . ?
O00K C02Z C034 108.9(6) . . ?
H11 C02Z HI 108.3 . . ?
C034 C02Z H11 109.9 . . ?
C034 C02Z HI 109.9 . . ?
O00H C030 C02V 110.1(4) . . ?
O00H C030 H03L 109.6 . . ?
O00H C030 H03M 109.6 . . ?
C02V C030 H03L 109.6 . . ?
C02V C030 H03M 109.6 . . ?
H03L C030 H03M 108.2 . . ?
C02I C032 H12 110.9 . . ?
C02I C032 HJ 110.9 . . ?
H12 C032 HJ 108.9 . . ?
C03D C032 C02I 104.4(6) . . ?
C03D C032 H12 110.9 . . ?
C03D C032 HJ 110.9 . . ?
O00M C033 H13 110.6 . . ?
O00M C033 HK 110.6 . . ?
O00M C033 C03D 105.6(5) . . ?
H13 C033 HK 108.8 . . ?
C03D C033 H13 110.6 . . ?
C03D C033 HK 110.6 . . ?
O00L C034 C02Z 107.9(6) . . ?
O00L C034 H14 110.1 . . ?
O00L C034 HL 110.1 . . ?
C02Z C034 H14 110.1 . . ?
C02Z C034 HL 110.1 . . ?
H14 C034 HL 108.4 . . ?
O00J C035 C02S 109.3(5) . . ?
O00J C035 H03N 109.8 . . ?
O00J C035 H03O 109.8 . . ?
C02S C035 H03N 109.8 . . ?
C02S C035 H03O 109.8 . . ?
H03N C035 H03O 108.3 . . ?
O00I C036 H15 109.7 . . ?
O00I C036 HM 109.7 . . ?
O00I C036 C03A 109.8(5) . . ?
H15 C036 HM 108.2 . . ?
C03A C036 H15 109.7 . . ?
C03A C036 HM 109.7 . . ?
O00L C037 C02X 108.1(5) . 2_777 ?
O00L C037 H16 110.1 . . ?
O00L C037 HN 110.1 . . ?
C02X C037 H16 110.1 2_777 . ?
C02X C037 HN 110.1 2_777 . ?
H16 C037 HN 108.4 . . ?
O00O C038 H03P 110.4 . . ?
O00O C038 H03Q 110.4 . . ?
O00O C038 C03G 106.8(5) . . ?
H03P C038 H03Q 108.6 . . ?
C03G C038 H03P 110.4 . . ?
C03G C038 H03Q 110.4 . . ?
O00K C03A C036 108.9(6) . . ?
O00K C03A H17 109.9 . . ?
O00K C03A HO 109.9 . . ?
C036 C03A H17 109.9 . . ?
C036 C03A HO 109.9 . . ?
H17 C03A HO 108.3 . . ?
C02W C03B H03A 108.8 . . ?
C02W C03B H03B 108.8 . . ?
H03A C03B H03B 107.7 . . ?
C03P C03B C02W 113.8(6) . . ?
C03P C03B H03A 108.8 . . ?
C03P C03B H03B 108.8 . . ?
O009 C03C H03C 107.5 . . ?
O009 C03C H03D 107.5 . . ?
O009 C03C C03J 119.2(7) . . ?
H03C C03C H03D 107.0 . . ?
C03J C03C H03C 107.5 . . ?
C03J C03C H03D 107.5 . . ?
C032 C03D C033 102.9(6) . . ?
C032 C03D H18 111.2 . . ?
C032 C03D HP 111.2 . . ?
C033 C03D H18 111.2 . . ?
C033 C03D HP 111.2 . . ?
H18 C03D HP 109.1 . . ?
H03R C03E H03S 109.1 . . ?
C03N C03E H03R 111.2 . . ?
C03N C03E H03S 111.2 . . ?
C03N C03E C03T 102.9(7) . . ?
C03T C03E H03R 111.2 . . ?
C03T C03E H03S 111.2 . . ?
H03 C03F HQ 109.1 . . ?
C03W C03F H03 111.2 . . ?
C03W C03F HQ 111.2 . . ?
C03Z C03F H03 111.2 . . ?
C03Z C03F HQ 111.2 . . ?
C03Z C03F C03W 102.8(7) . . ?
C02Y C03G H03T 110.7 . . ?
C02Y C03G H03U 110.7 . . ?
C038 C03G C02Y 105.2(6) . . ?
C038 C03G H03T 110.7 . . ?
C038 C03G H03U 110.7 . . ?
H03T C03G H03U 108.8 . . ?
C03C C03J H03E 107.2 . . ?
C03C C03J H03F 107.2 . . ?
C03C C03J C03Q 120.7(7) . . ?
H03E C03J H03F 106.8 . . ?
C03Q C03J H03E 107.2 . . ?
C03Q C03J H03F 107.2 . . ?
O01E C03L H03V 110.7 . . ?
O01E C03L H03W 110.7 . . ?
H03V C03L H03W 108.8 . . ?
C03N C03L O01E 105.4(6) . . ?
C03N C03L H03V 110.7 . . ?
C03N C03L H03W 110.7 . . ?
C03E C03N H03X 111.5 . . ?
C03E C03N H03Y 111.5 . . ?
C03L C03N C03E 101.4(7) . . ?
C03L C03N H03X 111.5 . . ?
C03L C03N H03Y 111.5 . . ?
H03X C03N H03Y 109.3 . . ?
C03B C03P H03G 109.5 . . ?
C03B C03P H03H 109.5 . . ?
C03B C03P H03I 109.5 . . ?
H03G C03P H03H 109.5 . . ?
H03G C03P H03I 109.5 . . ?
H03H C03P H03I 109.5 . . ?
C03J C03Q H03J 107.3 . . ?
C03J C03Q H03K 107.3 . . ?
H03J C03Q H03K 106.9 . . ?
C043 C03Q C03J 120.0(8) . . ?
C043 C03Q H03J 107.3 . . ?
C043 C03Q H03K 107.3 . . ?
O017 C03R H6 111.1 . . ?
O017 C03R HR 111.1 . . ?
O017 C03R C03Z 103.5(7) . . ?
H6 C03R HR 109.0 . . ?
C03Z C03R H6 111.1 . . ?
C03Z C03R HR 111.1 . . ?
O01E C03T C03E 107.1(7) . . ?
O01E C03T H03Z 110.3 . . ?
O01E C03T HS 110.3 . . ?
C03E C03T H03Z 110.3 . . ?
C03E C03T HS 110.3 . . ?
H03Z C03T HS 108.6 . . ?
O017 C03W C03F 106.3(6) . . ?
O017 C03W H7 110.5 . . ?
O017 C03W HT 110.5 . . ?
C03F C03W H7 110.5 . . ?
C03F C03W HT 110.5 . . ?
H7 C03W HT 108.7 . . ?
C03F C03Z C03R 105.5(7) . . ?
C03F C03Z H8 110.6 . . ?
C03F C03Z HU 110.6 . . ?
C03R C03Z H8 110.6 . . ?
C03R C03Z HU 110.6 . . ?
H8 C03Z HU 108.8 . . ?
C03Q C043 H04A 109.5 . . ?
C03Q C043 H04B 109.5 . . ?
C03Q C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K01 O00A C01Q C01V 48.9(4) . . . . ?
K01 O00A C02B C027 -45.8(5) . . . 2_666 ?
K01 O00B C01V C01Q 52.9(4) . . . . ?
K01 O00B C02H C02R -57.0(5) . . . . ?
K01 O00F C027 C02B 51.5(5) . . . 2_666 ?
K01 O00F C02R C02H -43.9(6) . . . . ?
K01 O017 C03R C03Z -126.8(7) . . . . ?
K01 O017 C03W C03F 128.3(6) . . . . ?
K02 O00C C02O C02T 41.0(6) . . . . ?
K02 O00C C02Q C02M -49.6(6) . . . . ?
K02 O00D C02K C02N 52.5(5) . . . . ?
K02 O00D C02P C02L -42.8(6) . . . . ?
K02 O00E C02L C02P -56.4(6) . . . . ?
K02 O00E C02S C035 54.4(6) . . . . ?
K02 O00G C02M C02Q -45.3(5) . . . . ?
K02 O00G C02N C02K 39.0(6) . . . . ?
K02 O00H C02T C02O 55.0(6) . . . . ?
K02 O00H C030 C02V -43.1(6) . . . . ?
K02 O00J C02V C030 -56.1(5) . . . . ?
K02 O00J C035 C02S 45.4(6) . . . . ?
K02 O00O C02U C02Y -141.5(4) . . . . ?
K02 O00O C038 C03G 151.5(5) . . . . ?
K02 O01E C03L C03N 173.7(6) . . . . ?
K02 O01E C03T C03E -144.0(6) . . . . ?
K03 O00I C02X C037 -52.0(5) . . . 2_777 ?
K03 O00I C036 C03A 49.6(5) . . . . ?
K03 O00K C02Z C034 -48.2(6) . . . . ?
K03 O00K C03A C036 48.7(6) . . . . ?
K03 O00L C034 C02Z -51.7(6) . . . . ?
K03 O00L C037 C02X 47.9(5) . . . 2_777 ?
K03 O00M C02I C032 156.6(4) . . . . ?
K03 O00M C033 C03D -135.7(5) . . . . ?
Cl04 C01H C01S C024 -175.3(4) . . . . ?
Cl05 C01M C02E C02F -173.3(5) . . . . ?
Cl06 C01L C023 C024 -176.3(4) . . . . ?
Cl07 C02A C02G C02F -176.4(5) . . . . ?
O008 C00X C011 C00U 178.8(4) . . . . ?
O008 C00X C011 C01B 0.1(6) . . . . ?
O008 C00X C012 O009 0.2(6) . . . . ?
O008 C00X C012 C00T 176.2(4) . . . . ?
O008 C01K C02W C03B 174.2(5) . . . . ?
O009 C03C C03J C03Q -178.9(8) . . . . ?
O00A C01Q C01V O00B -69.4(5) . . . . ?
O00B C02H C02R O00F 70.0(7) . . . . ?
O00C C02O C02T O00H -64.1(7) . . . . ?
O00D C02K C02N O00G -60.5(6) . . . . ?
O00E C02L C02P O00D 67.7(7) . . . . ?
O00E C02S C035 O00J -68.1(7) . . . . ?
O00G C02M C02Q O00C 64.3(6) . . . . ?
O00I C036 C03A O00K -66.6(6) . . . . ?
O00J C02V C030 O00H 68.3(7) . . . . ?
O00K C02Z C034 O00L 67.1(6) . . . . ?
O00M C02I C032 C03D -22.1(8) . . . . ?
O00M C033 C03D C032 -32.9(7) . . . . ?
C00N C00P C00T C012 -175.5(4) . . . . ?
C00N C00P C00T C01D 1.7(6) . . . . ?
C00N C00P C00U C00S -7.9(6) . . . . ?
C00N C00P C00U C011 170.6(4) . . . . ?
C00N C00Q C00W C015 -165.6(4) . . . . ?
C00N C00Q C00W C018 14.6(8) . . . . ?
C00N C00Q C00Y C014 170.1(4) . . . . ?
C00N C00Q C00Y C01D -4.7(6) . . . . ?
O00O C02U C02Y C03G -33.9(7) . . . . ?
O00O C038 C03G C02Y 8.6(8) . . . . ?
C00P C00N C00Q C00W 173.7(4) . . . . ?
C00P C00N C00Q C00Y 4.4(6) . . . . ?
C00P C00T C012 O009 -179.1(4) . . . . ?
C00P C00T C012 C00X 4.7(6) . . . . ?
C00P C00T C01D C00Y -2.1(6) . . . . ?
C00P C00U C011 C00X 5.1(6) . . . . ?
C00P C00U C011 C01B -176.2(4) . . . . ?
C00Q C00N C00P C00T -3.0(6) . . . . ?
C00Q C00N C00P C00U -179.3(4) . . . . ?
C00Q C00W C015 C014 -5.9(5) . . . . ?
C00Q C00W C015 C01J 172.7(4) . . . . ?
C00Q C00W C018 C01A 22.1(8) . . . . ?
C00Q C00W C018 C01T -166.3(5) . . . . ?
C00Q C00Y C014 C00Z -179.6(4) . . . . ?
C00Q C00Y C014 C015 -1.9(5) . . . . ?
C00Q C00Y C01D C00T 3.6(6) . . . . ?
C00R C00S C00U C00P 172.4(4) . . . . ?
C00R C00S C00U C011 -6.0(6) . . . . ?
C00R C00V C010 C01C 18.0(8) . . . . ?
C00R C00V C010 C01I -165.4(5) . . . . ?
C00R C00V C016 C019 -5.5(5) . . . . ?
C00R C00V C016 C01F 173.3(4) . . . . ?
C00R C013 C019 C016 -0.1(5) . . . . ?
C00R C013 C019 C01G -179.5(4) . . . . ?
C00R C013 C01B C011 -0.8(6) . . . . ?
C00S C00R C00V C010 11.3(9) . . . . ?
C00S C00R C00V C016 -167.5(5) . . . . ?
C00S C00R C013 C019 170.7(4) . . . . ?
C00S C00R C013 C01B -2.6(6) . . . . ?
C00S C00U C011 C00X -176.3(4) . . . . ?
C00S C00U C011 C01B 2.4(6) . . . . ?
C00T C00P C00U C00S 175.8(4) . . . . ?
C00T C00P C00U C011 -5.7(6) . . . . ?
C00U C00P C00T C012 1.0(6) . . . . ?
C00U C00P C00T C01D 178.2(4) . . . . ?
C00U C011 C01B C013 1.0(6) . . . . ?
C00V C00R C00S C00U 178.3(4) . . . . ?
C00V C00R C013 C019 -3.4(5) . . . . ?
C00V C00R C013 C01B -176.7(4) . . . . ?
C00V C010 C01C C01P 16.2(6) . . . . ?
C00V C010 C01C C01X -170.2(4) . . . . ?
C00V C010 C01I C01U -11.3(6) . . . . ?
C00V C010 C01I C020 169.9(4) . . . . ?
C00V C016 C019 C013 3.5(5) . . . . ?
C00V C016 C019 C01G -177.1(4) . . . . ?
C00V C016 C01F C01U -4.0(7) . . . . ?
C00W C00Q C00Y C014 -1.7(5) . . . . ?
C00W C00Q C00Y C01D -176.5(4) . . . . ?
C00W C015 C01J C01Z -3.5(7) . . . . ?
C00W C018 C01A C01N 13.7(7) . . . . ?
C00W C018 C01A C01R -175.2(4) . . . . ?
C00W C018 C01T C01Z -10.1(7) . . . . ?
C00W C018 C01T C025 172.7(4) . . . . ?
C00X O008 C01K C02W -162.1(4) . . . . ?
C00X C011 C01B C013 179.7(4) . . . . ?
C00Y C00Q C00W C015 4.5(4) . . . . ?
C00Y C00Q C00W C018 -175.3(5) . . . . ?
C00Y C014 C015 C00W 4.9(5) . . . . ?
C00Y C014 C015 C01J -173.5(4) . . . . ?
C00Z C014 C015 C00W -177.5(4) . . . . ?
C00Z C014 C015 C01J 4.0(8) . . . . ?
C00Z C01H C01S C024 1.0(8) . . . . ?
C00Z C01L C023 C024 1.4(8) . . . . ?
C010 C00V C016 C019 175.5(4) . . . . ?
C010 C00V C016 C01F -5.7(6) . . . . ?
C010 C01C C01P C01Y -179.8(4) . . . . ?
C010 C01C C01X C028 -180.0(4) . . . . ?
C010 C01C C01X C02J -3.9(7) . . . . ?
C010 C01I C01U C01F 1.5(7) . . . . ?
C010 C01I C020 C02J 3.8(8) . . . . ?
C011 C00X C012 O009 178.5(4) . . . . ?
C011 C00X C012 C00T -5.5(7) . . . . ?
C012 O009 C03C C03J -52.1(9) . . . . ?
C012 C00T C01D C00Y 175.1(4) . . . . ?
C012 C00X C011 C00U 0.5(6) . . . . ?
C012 C00X C011 C01B -178.2(4) . . . . ?
C013 C00R C00S C00U 6.1(6) . . . . ?
C013 C00R C00V C010 -176.0(5) . . . . ?
C013 C00R C00V C016 5.3(4) . . . . ?
C013 C019 C01G C01M -56.7(6) . . . . ?
C013 C019 C01G C02A 121.5(5) . . . . ?
C014 C00Y C01D C00T -170.0(4) . . . . ?
C014 C00Z C01H Cl04 -2.5(6) . . . . ?
C014 C00Z C01H C01S -178.9(5) . . . . ?
C014 C00Z C01L Cl06 -4.8(6) . . . . ?
C014 C00Z C01L C023 177.7(5) . . . . ?
C014 C015 C01J C01Z 174.9(5) . . . . ?
C015 C00W C018 C01A -157.6(4) . . . . ?
C015 C00W C018 C01T 13.9(6) . . . . ?
C015 C01J C01Z C01T 7.5(8) . . . . ?
C016 C00V C010 C01C -163.3(4) . . . . ?
C016 C00V C010 C01I 13.2(6) . . . . ?
C016 C019 C01G C01M 124.0(5) . . . . ?
C016 C019 C01G C02A -57.8(7) . . . . ?
C016 C01F C01U C01I 6.1(7) . . . . ?
O017 C03R C03Z C03F -25.9(12) . . . . ?
C018 C00W C015 C014 173.9(4) . . . . ?
C018 C00W C015 C01J -7.4(6) . . . . ?
C018 C01A C01N C01W 174.1(4) . . . . ?
C018 C01A C01R C022 -2.2(7) . . . . ?
C018 C01A C01R C02C -176.6(4) . . . . ?
C018 C01T C01Z C01J -0.7(8) . . . . ?
C018 C01T C025 C022 5.9(8) . . . . ?
C019 C013 C01B C011 -172.6(4) . . . . ?
C019 C016 C01F C01U 174.4(5) . . . . ?
C019 C01G C01M Cl05 -7.2(7) . . . . ?
C019 C01G C01M C02E 175.0(5) . . . . ?
C019 C01G C02A Cl07 -1.4(7) . . . . ?
C019 C01G C02A C02G -177.0(5) . . . . ?
C01A C018 C01T C01Z 162.2(4) . . . . ?
C01A C018 C01T C025 -14.9(7) . . . . ?
C01A C01N C01W C026 0.7(7) . . . . ?
C01A C01R C022 C025 -7.5(8) . . . . ?
C01A C01R C02C C026 4.0(8) . . . . ?
C01B C013 C019 C016 172.5(4) . . . . ?
C01B C013 C019 C01G -6.9(7) . . . . ?
C01C C010 C01I C01U 165.6(4) . . . . ?
C01C C010 C01I C020 -13.2(6) . . . . ?
C01C C01P C01Y C021 -2.4(7) . . . . ?
C01C C01X C028 C021 2.0(8) . . . . ?
C01C C01X C02J C020 -6.0(8) . . . . ?
C01D C00T C012 O009 3.6(6) . . . . ?
C01D C00T C012 C00X -172.5(4) . . . . ?
C01D C00Y C014 C00Z -5.5(8) . . . . ?
C01D C00Y C014 C015 172.2(4) . . . . ?
O01E C03L C03N C03E -34.9(9) . . . . ?
C01F C016 C019 C013 -175.1(4) . . . . ?
C01F C016 C019 C01G 4.3(8) . . . . ?
C01G C01M C02E C02F 4.6(9) . . . . ?
C01G C02A C02G C02F -0.6(8) . . . . ?
C01H C00Z C014 C00Y 119.8(5) . . . . ?
C01H C00Z C014 C015 -57.4(7) . . . . ?
C01H C00Z C01L Cl06 177.0(4) . . . . ?
C01H C00Z C01L C023 -0.6(7) . . . . ?
C01H C01S C024 C023 -0.2(8) . . . . ?
C01I C010 C01C C01P -160.4(4) . . . . ?
C01I C010 C01C C01X 13.1(6) . . . . ?
C01I C020 C02J C01X 6.2(8) . . . . ?
C01K O008 C00X C011 84.0(5) . . . . ?
C01K O008 C00X C012 -97.6(5) . . . . ?
C01K C02W C03B C03P 62.6(8) . . . . ?
C01L C00Z C014 C00Y -58.3(6) . . . . ?
C01L C00Z C014 C015 124.5(5) . . . . ?
C01L C00Z C01H Cl04 175.7(4) . . . . ?
C01L C00Z C01H C01S -0.6(7) . . . . ?
C01L C023 C024 C01S -0.9(8) . . . . ?
C01M C01G C02A Cl07 176.9(4) . . . . ?
C01M C01G C02A C02G 1.3(7) . . . . ?
C01M C02E C02F C02G -3.6(9) . . . . ?
C01N C01A C01R C022 169.4(4) . . . . ?
C01N C01A C01R C02C -5.1(6) . . . . ?
C01N C01W C026 C02C -2.1(8) . . . . ?
C01P C01C C01X C028 -6.3(7) . . . . ?
C01P C01C C01X C02J 169.8(4) . . . . ?
C01P C01Y C021 C028 -2.0(8) . . . . ?
C01Q O00A C02B C027 177.5(4) . . . 2_666 ?
C01R C01A C01N C01W 2.8(6) . . . . ?
C01R C022 C025 C01T 5.8(9) . . . . ?
C01T C018 C01A C01N -158.0(4) . . . . ?
C01T C018 C01A C01R 13.1(6) . . . . ?
C01U C01I C020 C02J -174.9(5) . . . . ?
C01V O00B C02H C02R -179.8(4) . . . . ?
C01W C026 C02C C01R -0.3(8) . . . . ?
C01X C01C C01P C01Y 6.6(7) . . . . ?
C01Y C021 C028 C01X 2.2(9) . . . . ?
C01Z C01T C025 C022 -171.3(5) . . . . ?
C020 C01I C01U C01F -179.7(5) . . . . ?
C022 C01R C02C C026 -170.4(5) . . . . ?
C025 C01T C01Z C01J 176.4(5) . . . . ?
C027 O00F C02R C02H -178.9(5) . . . . ?
C028 C01X C02J C020 170.0(5) . . . . ?
C02A C01G C01M Cl05 174.4(4) . . . . ?
C02A C01G C01M C02E -3.3(7) . . . . ?
C02B O00A C01Q C01V -172.8(4) . . . . ?
C02C C01R C022 C025 166.9(5) . . . . ?
C02E C02F C02G C02A 1.7(9) . . . . ?
C02H O00B C01V C01Q 174.6(4) . . . . ?
C02I O00M C033 C03D 19.6(7) . . . . ?
C02I C032 C03D C033 33.1(7) . . . . ?
C02J C01X C028 C021 -174.1(5) . . . . ?
C02K O00D C02P C02L -173.8(5) . . . . ?
C02L O00E C02S C035 -179.1(5) . . . . ?
C02M O00G C02N C02K 179.5(5) . . . . ?
C02N O00G C02M C02Q 172.2(5) . . . . ?
C02O O00C C02Q C02M 178.5(5) . . . . ?
C02P O00D C02K C02N -176.4(5) . . . . ?
C02Q O00C C02O C02T 171.8(5) . . . . ?
C02R O00F C027 C02B -174.1(5) . . . 2_666 ?
C02S O00E C02L C02P 177.0(5) . . . . ?
C02T O00H C030 C02V -174.0(5) . . . . ?
C02U O00O C038 C03G -30.9(8) . . . . ?
C02U C02Y C03G C038 15.3(8) . . . . ?
C02V O00J C035 C02S 173.6(5) . . . . ?
C02X O00I C036 C03A -179.8(5) . . . . ?
C02Z O00K C03A C036 -176.5(5) . . . . ?
C030 O00H C02T C02O -173.9(5) . . . . ?
C033 O00M C02I C032 1.3(8) . . . . ?
C034 O00L C037 C02X 179.1(5) . . . 2_777 ?
C035 O00J C02V C030 174.6(5) . . . . ?
C036 O00I C02X C037 178.1(5) . . . 2_777 ?
C037 O00L C034 C02Z 176.6(5) . . . . ?
C038 O00O C02U C02Y 41.2(7) . . . . ?
C03A O00K C02Z C034 177.3(5) . . . . ?
C03C O009 C012 C00T 107.7(6) . . . . ?
C03C O009 C012 C00X -76.2(6) . . . . ?
C03C C03J C03Q C043 -165.6(10) . . . . ?
C03L O01E C03T C03E -0.1(11) . . . . ?
C03N C03E C03T O01E -21.6(10) . . . . ?
C03R O017 C03W C03F -37.0(10) . . . . ?
C03T O01E C03L C03N 22.8(11) . . . . ?
C03T C03E C03N C03L 34.1(9) . . . . ?
C03W O017 C03R C03Z 39.1(10) . . . . ?
C03W C03F C03Z C03R 4.5(11) . . . . ?
C03Z C03F C03W O017 18.7(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 392 electrons were 
found in a volume of 1524Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[C4OH8] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.565 -0.065 -0.979 1524.5 391.8 '10 C4OH8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jq
_database_code_depnum_ccdc_archive 'CCDC 2342019'
loop_
_audit_author_name
_audit_author_address
'Qing Jiang'
;College of Chemistry and Bioengineering, Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2.047(Cl6 Sb), C64 H44 Cl4 O2, 1.7(Cl)'
_chemical_formula_sum            'C64 H44 Cl17.98 O2 Sb2'
_chemical_formula_weight         1725.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.6813(11)
_cell_length_b                   16.1611(11)
_cell_length_c                   19.3896(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.576(4)
_cell_angle_gamma                90.00
_cell_volume                     6737.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    106.00
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.42
_exptl_absorpt_coefficient_mu    13.275
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.5511.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3407
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35329
_diffrn_reflns_theta_full        66.63
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      106.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5275
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0194P)²+28.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Restrained distances
 Sb1-Cl6 \\sim Sb1-Cl4 \\sim Sb1-Cl5 \\sim Sb1-Cl2 \\sim Sb1-Cl1 \\sim Sb1-Cl3
\\sim Sb2-Cl12 \\sim Sb2-
 Cl7 \\sim Sb2-Cl9 \\sim Sb2-Cl10 \\sim Sb2-Cl8 \\sim Sb2-Cl11
 with sigma of 0.02
 C01B-C016 \\sim C13-C01C \\sim C13-C018 \\sim C01A-C018 \\sim C20-C19 \\sim
C19-C016
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim Sb1 \\sim Cl4 \\sim Cl3 \\sim Cl1 \\sim Cl6 \\sim Cl5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl10 \\sim Cl11 \\sim Sb2 \\sim Cl7 \\sim Cl9 \\sim Cl12 \\sim Cl8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C016 \\sim C018 \\sim C01A \\sim C01B \\sim C01C \\sim C13 \\sim C19 \\sim C20:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl9 \\sim Cl11 \\sim Sb2 \\sim Cl7 \\sim Cl12 \\sim Cl10 \\sim Cl8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl6 \\sim Sb1 \\sim Cl2 \\sim Cl4 \\sim Cl3 \\sim Cl1 \\sim Cl5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C018)=Sof(H01C)=Sof(H01D)=Sof(C01A)=Sof(H01E)=Sof(H01F)=Sof(H01G)=
 Sof(C01C)=Sof(H01J)=Sof(H01K)=Sof(C13)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(C016)=Sof(H01A)=Sof(H01B)=Sof(C01B)=Sof(H01H)=Sof(H01I)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: Sb1(0.25) Cl2(0.25) Cl4(0.25) Cl3(0.31) Cl1(0.25) Cl6(0.25)
 Cl5(0.25) Cl11(0.25) Sb2(0.25) Cl7(0.25) Cl9(0.33) Cl12(0.25) Cl10(0.25)
 Cl8(0.25) Cl13(0.25) Cl17(0.5) Cl14(0.1)
4.a Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B), C018(H01C,H01D), C01B(H01H,H01I), C01C(H01J,H01K), C13(H13A,
 H13B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00M(H00M), C00O(H00O), C00R(H00R), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C012(H012), C014(H014), C015(H015),
 C017(H017)
4.c Idealised Me refined as rotating group:
 C01A(H01E,H01F,H01G), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 1.0000 1.0000 1.0000 0.02762(9) Uani 1 2 d S . .
Cl03 Cl 0.73409(4) 0.33154(6) 0.71223(5) 0.0406(2) Uani 1 1 d . . .
Cl04 Cl 0.90921(4) 0.94901(6) 0.91363(5) 0.0438(2) Uani 1 1 d . . .
Cl05 Cl 0.96085(4) 1.13618(6) 0.97842(5) 0.0482(2) Uani 1 1 d . . .
Cl06 Cl 1.04786(4) 1.01401(6) 0.90770(5) 0.0457(2) Uani 1 1 d . . .
Cl08 Cl 0.73804(6) 0.44255(7) 0.45014(5) 0.0629(3) Uani 1 1 d . . .
O O 0.93365(11) 0.21413(13) 0.71702(13) 0.0408(6) Uani 1 1 d . . .
C00D C 0.86931(14) 0.71225(19) 0.71047(18) 0.0267(7) Uani 1 1 d . . .
C00E C 0.76695(14) 0.5336(2) 0.60818(17) 0.0257(6) Uani 1 1 d . A .
C00F C 0.82155(14) 0.66256(19) 0.65892(17) 0.0260(7) Uani 1 1 d . A .
C00G C 0.96807(15) 0.28474(19) 0.73341(17) 0.0303(7) Uani 1 1 d . . .
C00H C 0.90875(14) 0.6823(2) 0.77651(18) 0.0298(7) Uani 1 1 d . . .
H00H H 0.9054 0.6261 0.7891 0.036 Uiso 1 1 calc R . .
C00I C 0.93572(14) 0.36076(19) 0.71438(17) 0.0261(7) Uani 1 1 d . . .
C00J C 0.83953(14) 0.43306(19) 0.65979(17) 0.0243(6) Uani 1 1 d . . .
C00K C 0.93245(14) 0.51337(19) 0.71316(18) 0.0265(7) Uani 1 1 d . . .
H00K H 0.9534 0.5651 0.7233 0.032 Uiso 1 1 calc R A .
C00L C 0.87170(15) 0.7987(2) 0.69638(19) 0.0324(7) Uani 1 1 d . A .
C00M C 0.95261(15) 0.7322(2) 0.8241(2) 0.0381(8) Uani 1 1 d . . .
H00M H 0.9793 0.7100 0.8684 0.046 Uiso 1 1 calc R . .
C00N C 0.77669(14) 0.4477(2) 0.61464(16) 0.0257(7) Uani 1 1 d . A .
C00O C 0.87111(14) 0.36013(19) 0.67666(16) 0.0249(6) Uani 1 1 d . A .
H00O H 0.8498 0.3091 0.6631 0.030 Uiso 1 1 calc R . .
C00P C 0.82173(14) 0.57603(19) 0.65244(17) 0.0244(6) Uani 1 1 d . . .
C00Q C 0.96747(14) 0.43804(19) 0.73179(18) 0.0276(7) Uani 1 1 d . . .
C00R C 0.95784(16) 0.8151(2) 0.8072(2) 0.0409(9) Uani 1 1 d . A .
H00R H 0.9892 0.8488 0.8390 0.049 Uiso 1 1 calc R . .
C00S C 0.71201(15) 0.3230(2) 0.61837(19) 0.0332(7) Uani 1 1 d . A .
C00T C 0.86969(14) 0.51162(18) 0.68118(17) 0.0242(6) Uani 1 1 d . A .
C00U C 0.76957(15) 0.7046(2) 0.60851(17) 0.0296(7) Uani 1 1 d . . .
C00V C 0.82390(17) 0.8354(2) 0.6382(2) 0.0367(8) Uani 1 1 d . . .
H00V H 0.8275 0.8917 0.6261 0.044 Uiso 1 1 calc R A .
C00W C 0.71577(15) 0.6609(2) 0.56637(18) 0.0331(8) Uani 1 1 d . A .
H00W H 0.6809 0.6911 0.5369 0.040 Uiso 1 1 calc R . .
C00X C 0.71301(15) 0.5770(2) 0.56716(17) 0.0300(7) Uani 1 1 d . . .
H00X H 0.6761 0.5484 0.5410 0.036 Uiso 1 1 calc R A .
C00Y C 0.91790(16) 0.8480(2) 0.7451(2) 0.0385(8) Uani 1 1 d . . .
H00Y H 0.9212 0.9048 0.7344 0.046 Uiso 1 1 calc R A .
C010 C 0.73255(14) 0.3823(2) 0.57887(17) 0.0280(7) Uani 1 1 d . . .
C012 C 0.77327(17) 0.7914(2) 0.59952(19) 0.0355(8) Uani 1 1 d . A .
H012 H 0.7395 0.8193 0.5656 0.043 Uiso 1 1 calc R . .
C013 C 0.71022(18) 0.3755(2) 0.50283(19) 0.0415(9) Uani 1 1 d . A .
C014 C 0.67104(17) 0.2608(2) 0.5842(2) 0.0484(10) Uani 1 1 d . . .
H014 H 0.6577 0.2207 0.6119 0.058 Uiso 1 1 calc R A .
C015 C 0.6687(2) 0.3147(3) 0.4679(2) 0.0581(13) Uani 1 1 d . . .
H015 H 0.6535 0.3124 0.4163 0.070 Uiso 1 1 calc R A .
C016 C 0.8958(3) 0.0921(5) 0.7461(5) 0.0292(15) Uani 0.502(8) 1 d PDU A 1
H01A H 0.9055 0.0420 0.7771 0.035 Uiso 0.502(8) 1 calc PR A 1
H01B H 0.8850 0.0739 0.6949 0.035 Uiso 0.502(8) 1 calc PR A 1
C017 C 0.6499(2) 0.2582(3) 0.5085(3) 0.0614(14) Uani 1 1 d . A .
H017 H 0.6217 0.2159 0.4846 0.074 Uiso 1 1 calc R . .
C018 C 0.8100(5) 0.1298(6) 0.7375(5) 0.0345(18) Uani 0.498(8) 1 d PDU A 2
H01C H 0.8028 0.1597 0.6910 0.041 Uiso 0.498(8) 1 calc PR A 2
H01D H 0.7997 0.1678 0.7721 0.041 Uiso 0.498(8) 1 calc PR A 2
C01A C 0.7674(7) 0.0547(8) 0.7249(7) 0.052(3) Uani 0.498(8) 1 d PDU A 2
H01E H 0.7792 0.0153 0.6932 0.078 Uiso 0.498(8) 1 calc PR A 2
H01F H 0.7242 0.0722 0.7018 0.078 Uiso 0.498(8) 1 calc PR A 2
H01G H 0.7714 0.0282 0.7717 0.078 Uiso 0.498(8) 1 calc PR A 2
C01B C 0.9532(3) 0.1455(4) 0.7640(4) 0.0333(17) Uani 0.502(8) 1 d PDU A 1
H01H H 0.9665 0.1630 0.8156 0.040 Uiso 0.502(8) 1 calc PR A 1
H01I H 0.9879 0.1160 0.7542 0.040 Uiso 0.502(8) 1 calc PR A 1
C01C C 0.9228(3) 0.1761(4) 0.7893(4) 0.0349(17) Uani 0.498(8) 1 d PDU A 2
H01J H 0.9629 0.1568 0.8236 0.042 Uiso 0.498(8) 1 calc PR A 2
H01K H 0.9058 0.2193 0.8139 0.042 Uiso 0.498(8) 1 calc PR A 2
C13 C 0.8781(4) 0.1052(5) 0.7677(5) 0.0374(18) Uani 0.498(8) 1 d PDU A 2
H13A H 0.8837 0.0695 0.8108 0.045 Uiso 0.498(8) 1 calc PR A 2
H13B H 0.8889 0.0719 0.7306 0.045 Uiso 0.498(8) 1 calc PR A 2
C19 C 0.8400(5) 0.1343(6) 0.7566(5) 0.0369(17) Uani 0.502(8) 1 d PDU A 1
H19A H 0.8515 0.1566 0.8068 0.044 Uiso 0.502(8) 1 calc PR A 1
H19B H 0.8277 0.1815 0.7225 0.044 Uiso 0.502(8) 1 calc PR A 1
C20 C 0.7856(5) 0.0768(9) 0.7443(7) 0.048(3) Uani 0.502(8) 1 d PDU A 1
H20A H 0.7740 0.0546 0.6947 0.071 Uiso 0.502(8) 1 calc PR A 1
H20B H 0.7503 0.1071 0.7508 0.071 Uiso 0.502(8) 1 calc PR A 1
H20C H 0.7970 0.0311 0.7792 0.071 Uiso 0.502(8) 1 calc PR A 1
Sb1 Sb 1.05861(18) 0.4360(2) 0.5353(2) 0.0120(9) Uani 0.25 1 d PD B -1
Cl2 Cl 1.0997(9) 0.3407(12) 0.4700(10) 0.037(4) Uani 0.25 1 d PD B -1
Cl4 Cl 1.0134(6) 0.5304(6) 0.5976(6) 0.026(4) Uani 0.25 1 d PD B -1
Cl3 Cl 1.1411(2) 0.3949(3) 0.6387(3) 0.0389(11) Uani 0.31 1 d PD B -1
Cl1 Cl 0.9998(2) 0.3295(2) 0.5608(3) 0.0421(9) Uani 0.25 1 d PD B -1
Cl6 Cl 1.1217(3) 0.5381(3) 0.5057(3) 0.0718(15) Uani 0.25 1 d PD B -1
Cl5 Cl 0.9820(9) 0.4621(15) 0.4228(8) 0.060(5) Uani 0.25 1 d PD B -1
Cl11 Cl 1.04227(18) 0.5795(3) 0.5552(3) 0.0427(12) Uani 0.25 1 d PD C -2
Sb2 Sb 0.9413(2) 0.5687(3) 0.4666(3) 0.0335(15) Uani 0.25 1 d PD C -2
Cl7 Cl 0.9855(8) 0.4711(15) 0.4069(12) 0.055(8) Uani 0.25 1 d PD C -2
Cl9 Cl 0.84799(14) 0.5562(3) 0.37115(19) 0.0602(11) Uani 0.33 1 d PD C -2
Cl12 Cl 0.9228(2) 0.4517(2) 0.5305(2) 0.0387(8) Uani 0.25 1 d PD C -2
Cl10 Cl 0.9679(3) 0.6763(2) 0.4007(3) 0.0452(9) Uani 0.25 1 d PD C -2
Cl8 Cl 0.8798(13) 0.6492(13) 0.5192(12) 0.081(7) Uani 0.25 1 d PD C -2
Cl13 Cl 1.1347(4) 0.3546(5) 0.6350(3) 0.067(2) Uani 0.25 1 d P D -3
Cl17 Cl 1.1105(8) 0.3419(6) 0.4736(6) 0.042(3) Uani 0.50 1 d P E -3
Cl14 Cl 1.0852(4) 0.3567(5) 0.5481(4) 0.0349(18) Uani 0.10 1 d P F -5


_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
Sb01 Cl04 2.3509(8) 5_777 ?
Sb01 Cl04 2.3509(8) . ?
Sb01 Cl05 2.3602(9) 5_777 ?
Sb01 Cl05 2.3602(9) . ?
Sb01 Cl06 2.3811(9) . ?
Sb01 Cl06 2.3811(9) 5_777 ?
Cl03 C00S 1.732(4) . ?
Cl08 C013 1.739(4) . ?
O C00G 1.362(4) . ?
O C01B 1.413(7) . ?
O C01C 1.620(7) . ?
C00D C00F 1.459(4) . ?
C00D C00H 1.394(5) . ?
C00D C00L 1.427(4) . ?
C00E C00N 1.404(5) . ?
C00E C00P 1.439(4) . ?
C00E C00X 1.415(4) . ?
C00F C00P 1.404(4) . ?
C00F C00U 1.440(4) . ?
C00G C00G 1.385(6) 2_756 ?
C00G C00I 1.418(4) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.381(5) . ?
C00I C00O 1.414(4) . ?
C00I C00Q 1.427(4) . ?
C00J C00N 1.435(4) . ?
C00J C00O 1.364(4) . ?
C00J C00T 1.439(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.436(4) . ?
C00K C00T 1.360(4) . ?
C00L C00V 1.422(5) . ?
C00L C00Y 1.412(5) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.393(5) . ?
C00N C010 1.470(4) . ?
C00O H00O 0.9500 . ?
C00P C00T 1.480(4) . ?
C00Q C00Q 1.419(6) 2_756 ?
C00R H00R 0.9500 . ?
C00R C00Y 1.363(5) . ?
C00S C010 1.396(5) . ?
C00S C014 1.387(5) . ?
C00U C00W 1.422(5) . ?
C00U C012 1.418(5) . ?
C00V H00V 0.9500 . ?
C00V C012 1.355(5) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.357(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C010 C013 1.402(5) . ?
C012 H012 0.9500 . ?
C013 C015 1.380(6) . ?
C014 H014 0.9500 . ?
C014 C017 1.392(6) . ?
C015 H015 0.9500 . ?
C015 C017 1.360(7) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C016 C01B 1.507(8) . ?
C016 C19 1.508(9) . ?
C017 H017 0.9500 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01A 1.522(10) . ?
C018 C13 1.521(10) . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01A H01G 0.9800 . ?
C01B H01H 0.9900 . ?
C01B H01I 0.9900 . ?
C01C H01J 0.9900 . ?
C01C H01K 0.9900 . ?
C01C C13 1.498(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.502(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Sb1 Cl2 2.365(13) . ?
Sb1 Cl4 2.374(10) . ?
Sb1 Cl3 2.361(5) . ?
Sb1 Cl1 2.326(5) . ?
Sb1 Cl6 2.371(5) . ?
Sb1 Cl5 2.353(12) . ?
Cl11 Sb2 2.391(6) . ?
Sb2 Cl7 2.360(13) . ?
Sb2 Cl9 2.334(6) . ?
Sb2 Cl12 2.370(6) . ?
Sb2 Cl10 2.348(6) . ?
Sb2 Cl8 2.364(13) . ?

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
Cl04 Sb01 Cl04 180.0 5_777 . ?
Cl04 Sb01 Cl05 90.34(3) . . ?
Cl04 Sb01 Cl05 90.34(3) 5_777 5_777 ?
Cl04 Sb01 Cl05 89.66(3) . 5_777 ?
Cl04 Sb01 Cl05 89.66(3) 5_777 . ?
Cl04 Sb01 Cl06 89.80(3) 5_777 . ?
Cl04 Sb01 Cl06 90.20(3) . . ?
Cl04 Sb01 Cl06 90.20(3) 5_777 5_777 ?
Cl04 Sb01 Cl06 89.80(3) . 5_777 ?
Cl05 Sb01 Cl05 180.000(1) 5_777 . ?
Cl05 Sb01 Cl06 89.20(4) . 5_777 ?
Cl05 Sb01 Cl06 89.20(4) 5_777 . ?
Cl05 Sb01 Cl06 90.80(4) 5_777 5_777 ?
Cl05 Sb01 Cl06 90.80(4) . . ?
Cl06 Sb01 Cl06 180.000(2) . 5_777 ?
C00G O C01B 117.9(3) . . ?
C00G O C01C 110.5(3) . . ?
C01B O C01C 41.2(4) . . ?
C00H C00D C00F 123.9(3) . . ?
C00H C00D C00L 117.6(3) . . ?
C00L C00D C00F 118.2(3) . . ?
C00N C00E C00P 109.7(3) . . ?
C00N C00E C00X 128.6(3) . . ?
C00X C00E C00P 121.8(3) . . ?
C00P C00F C00D 125.9(3) . . ?
C00P C00F C00U 115.8(3) . . ?
C00U C00F C00D 118.3(3) . . ?
O C00G C00G 123.05(17) . 2_756 ?
O C00G C00I 117.0(3) . . ?
C00G C00G C00I 119.92(18) 2_756 . ?
C00D C00H H00H 119.1 . . ?
C00M C00H C00D 121.7(3) . . ?
C00M C00H H00H 119.1 . . ?
C00G C00I C00Q 121.1(3) . . ?
C00O C00I C00G 119.6(3) . . ?
C00O C00I C00Q 119.4(3) . . ?
C00N C00J C00T 108.6(3) . . ?
C00O C00J C00N 129.3(3) . . ?
C00O C00J C00T 121.9(3) . . ?
C00Q C00K H00K 119.6 . . ?
C00T C00K H00K 119.6 . . ?
C00T C00K C00Q 120.8(3) . . ?
C00V C00L C00D 119.6(3) . . ?
C00Y C00L C00D 119.3(3) . . ?
C00Y C00L C00V 120.7(3) . . ?
C00H C00M H00M 119.9 . . ?
C00H C00M C00R 120.2(3) . . ?
C00R C00M H00M 119.9 . . ?
C00E C00N C00J 108.4(3) . . ?
C00E C00N C010 127.2(3) . . ?
C00J C00N C010 124.3(3) . . ?
C00I C00O H00O 120.1 . . ?
C00J C00O C00I 119.8(3) . . ?
C00J C00O H00O 120.1 . . ?
C00E C00P C00T 106.3(3) . . ?
C00F C00P C00E 120.1(3) . . ?
C00F C00P C00T 133.6(3) . . ?
C00I C00Q C00K 119.0(3) . . ?
C00Q C00Q C00I 118.96(18) 2_756 . ?
C00Q C00Q C00K 121.99(18) 2_756 . ?
C00M C00R H00R 120.0 . . ?
C00Y C00R C00M 120.0(3) . . ?
C00Y C00R H00R 120.0 . . ?
C010 C00S Cl03 119.1(2) . . ?
C014 C00S Cl03 119.0(3) . . ?
C014 C00S C010 121.7(3) . . ?
C00J C00T C00P 106.7(3) . . ?
C00K C00T C00J 118.8(3) . . ?
C00K C00T C00P 134.0(3) . . ?
C00W C00U C00F 121.5(3) . . ?
C012 C00U C00F 118.9(3) . . ?
C012 C00U C00W 119.7(3) . . ?
C00L C00V H00V 119.4 . . ?
C012 C00V C00L 121.2(3) . . ?
C012 C00V H00V 119.4 . . ?
C00U C00W H00W 119.2 . . ?
C00X C00W C00U 121.7(3) . . ?
C00X C00W H00W 119.2 . . ?
C00E C00X H00X 121.1 . . ?
C00W C00X C00E 117.8(3) . . ?
C00W C00X H00X 121.1 . . ?
C00L C00Y H00Y 119.5 . . ?
C00R C00Y C00L 120.9(3) . . ?
C00R C00Y H00Y 119.5 . . ?
C00S C010 C00N 122.1(3) . . ?
C00S C010 C013 116.9(3) . . ?
C013 C010 C00N 121.0(3) . . ?
C00U C012 H012 119.2 . . ?
C00V C012 C00U 121.6(3) . . ?
C00V C012 H012 119.2 . . ?
C010 C013 Cl08 119.5(3) . . ?
C015 C013 Cl08 118.3(3) . . ?
C015 C013 C010 122.2(4) . . ?
C00S C014 H014 120.7 . . ?
C00S C014 C017 118.6(4) . . ?
C017 C014 H014 120.7 . . ?
C013 C015 H015 120.5 . . ?
C017 C015 C013 119.1(4) . . ?
C017 C015 H015 120.5 . . ?
H01A C016 H01B 107.6 . . ?
C01B C016 H01A 108.7 . . ?
C01B C016 H01B 108.7 . . ?
C01B C016 C19 114.2(7) . . ?
C19 C016 H01A 108.7 . . ?
C19 C016 H01B 108.7 . . ?
C014 C017 H017 119.2 . . ?
C015 C017 C014 121.6(4) . . ?
C015 C017 H017 119.2 . . ?
H01C C018 H01D 108.0 . . ?
C01A C018 H01C 109.3 . . ?
C01A C018 H01D 109.3 . . ?
C13 C018 H01C 109.3 . . ?
C13 C018 H01D 109.3 . . ?
C13 C018 C01A 111.6(9) . . ?
C018 C01A H01E 109.5 . . ?
C018 C01A H01F 109.5 . . ?
C018 C01A H01G 109.5 . . ?
H01E C01A H01F 109.5 . . ?
H01E C01A H01G 109.5 . . ?
H01F C01A H01G 109.5 . . ?
O C01B C016 103.4(5) . . ?
O C01B H01H 111.1 . . ?
O C01B H01I 111.1 . . ?
C016 C01B H01H 111.1 . . ?
C016 C01B H01I 111.1 . . ?
H01H C01B H01I 109.1 . . ?
O C01C H01J 109.9 . . ?
O C01C H01K 109.9 . . ?
H01J C01C H01K 108.3 . . ?
C13 C01C O 108.9(6) . . ?
C13 C01C H01J 109.9 . . ?
C13 C01C H01K 109.9 . . ?
C018 C13 H13A 108.5 . . ?
C018 C13 H13B 108.5 . . ?
C01C C13 C018 115.0(8) . . ?
C01C C13 H13A 108.5 . . ?
C01C C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C016 C19 H19A 109.1 . . ?
C016 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C016 112.4(8) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
Cl2 Sb1 Cl4 177.8(6) . . ?
Cl2 Sb1 Cl6 87.3(5) . . ?
Cl3 Sb1 Cl2 86.0(6) . . ?
Cl3 Sb1 Cl4 95.8(4) . . ?
Cl3 Sb1 Cl6 91.4(2) . . ?
Cl1 Sb1 Cl2 89.1(5) . . ?
Cl1 Sb1 Cl4 89.8(3) . . ?
Cl1 Sb1 Cl3 88.0(2) . . ?
Cl1 Sb1 Cl6 176.3(3) . . ?
Cl1 Sb1 Cl5 91.5(8) . . ?
Cl6 Sb1 Cl4 93.9(3) . . ?
Cl5 Sb1 Cl2 85.5(7) . . ?
Cl5 Sb1 Cl4 92.6(7) . . ?
Cl5 Sb1 Cl3 171.5(5) . . ?
Cl5 Sb1 Cl6 88.6(8) . . ?
Cl7 Sb2 Cl11 86.6(4) . . ?
Cl7 Sb2 Cl12 84.1(8) . . ?
Cl7 Sb2 Cl8 168.8(10) . . ?
Cl9 Sb2 Cl11 174.0(3) . . ?
Cl9 Sb2 Cl7 88.5(4) . . ?
Cl9 Sb2 Cl12 94.5(3) . . ?
Cl9 Sb2 Cl10 87.6(3) . . ?
Cl9 Sb2 Cl8 83.1(7) . . ?
Cl12 Sb2 Cl11 88.4(2) . . ?
Cl10 Sb2 Cl11 89.0(3) . . ?
Cl10 Sb2 Cl7 90.3(8) . . ?
Cl10 Sb2 Cl12 173.9(3) . . ?
Cl10 Sb2 Cl8 96.7(6) . . ?
Cl8 Sb2 Cl11 102.2(8) . . ?
Cl8 Sb2 Cl12 89.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl03 C00S C010 C00N 5.3(4) . . . . ?
Cl03 C00S C010 C013 -176.1(2) . . . . ?
Cl03 C00S C014 C017 175.2(3) . . . . ?
Cl08 C013 C015 C017 175.4(3) . . . . ?
O C00G C00I C00O -3.2(5) . . . . ?
O C00G C00I C00Q 177.7(3) . . . . ?
O C01C C13 C018 -79.7(9) . . . . ?
C00D C00F C00P C00E 169.3(3) . . . . ?
C00D C00F C00P C00T -12.9(5) . . . . ?
C00D C00F C00U C00W -167.9(3) . . . . ?
C00D C00F C00U C012 14.0(4) . . . . ?
C00D C00H C00M C00R 0.9(5) . . . . ?
C00D C00L C00V C012 5.6(5) . . . . ?
C00D C00L C00Y C00R -3.7(5) . . . . ?
C00E C00N C010 C00S -119.8(4) . . . . ?
C00E C00N C010 C013 61.8(5) . . . . ?
C00E C00P C00T C00J -6.4(3) . . . . ?
C00E C00P C00T C00K 164.7(3) . . . . ?
C00F C00D C00H C00M -178.9(3) . . . . ?
C00F C00D C00L C00V 7.2(4) . . . . ?
C00F C00D C00L C00Y -179.4(3) . . . . ?
C00F C00P C00T C00J 175.6(3) . . . . ?
C00F C00P C00T C00K -13.3(6) . . . . ?
C00F C00U C00W C00X -5.6(5) . . . . ?
C00F C00U C012 C00V -1.3(5) . . . . ?
C00G O C01B C016 161.3(5) . . . . ?
C00G O C01C C13 172.7(6) . . . . ?
C00G C00G C00I C00O 176.3(4) 2_756 . . . ?
C00G C00G C00I C00Q -2.9(6) 2_756 . . . ?
C00G C00I C00O C00J 178.4(3) . . . . ?
C00G C00I C00Q C00K -178.3(3) . . . . ?
C00G C00I C00Q C00Q 0.5(6) . . . 2_756 ?
C00H C00D C00F C00P -24.8(5) . . . . ?
C00H C00D C00F C00U 156.4(3) . . . . ?
C00H C00D C00L C00V -166.4(3) . . . . ?
C00H C00D C00L C00Y 7.0(4) . . . . ?
C00H C00M C00R C00Y 2.7(5) . . . . ?
C00J C00N C010 C00S 64.0(4) . . . . ?
C00J C00N C010 C013 -114.5(4) . . . . ?
C00L C00D C00F C00P 162.0(3) . . . . ?
C00L C00D C00F C00U -16.7(4) . . . . ?
C00L C00D C00H C00M -5.7(5) . . . . ?
C00L C00V C012 C00U -8.8(5) . . . . ?
C00M C00R C00Y C00L -1.2(5) . . . . ?
C00N C00E C00P C00F -175.5(3) . . . . ?
C00N C00E C00P C00T 6.2(3) . . . . ?
C00N C00E C00X C00W -176.6(3) . . . . ?
C00N C00J C00O C00I 171.3(3) . . . . ?
C00N C00J C00T C00K -168.3(3) . . . . ?
C00N C00J C00T C00P 4.4(3) . . . . ?
C00N C010 C013 Cl08 3.1(4) . . . . ?
C00N C010 C013 C015 -179.9(3) . . . . ?
C00O C00I C00Q C00K 2.5(5) . . . . ?
C00O C00I C00Q C00Q -178.6(4) . . . 2_756 ?
C00O C00J C00N C00E -174.6(3) . . . . ?
C00O C00J C00N C010 2.3(5) . . . . ?
C00O C00J C00T C00K 6.2(5) . . . . ?
C00O C00J C00T C00P 178.9(3) . . . . ?
C00P C00E C00N C00J -3.6(3) . . . . ?
C00P C00E C00N C010 179.7(3) . . . . ?
C00P C00E C00X C00W 4.7(5) . . . . ?
C00P C00F C00U C00W 13.3(4) . . . . ?
C00P C00F C00U C012 -164.9(3) . . . . ?
C00Q C00I C00O C00J -2.4(5) . . . . ?
C00Q C00K C00T C00J -6.0(5) . . . . ?
C00Q C00K C00T C00P -176.3(3) . . . . ?
C00S C010 C013 Cl08 -175.4(3) . . . . ?
C00S C010 C013 C015 1.5(5) . . . . ?
C00S C014 C017 C015 0.3(6) . . . . ?
C00T C00J C00N C00E -0.6(3) . . . . ?
C00T C00J C00N C010 176.2(3) . . . . ?
C00T C00J C00O C00I -1.9(5) . . . . ?
C00T C00K C00Q C00I 1.8(5) . . . . ?
C00T C00K C00Q C00Q -177.0(4) . . . 2_756 ?
C00U C00F C00P C00E -12.0(4) . . . . ?
C00U C00F C00P C00T 165.8(3) . . . . ?
C00U C00W C00X C00E -3.6(5) . . . . ?
C00V C00L C00Y C00R 169.6(3) . . . . ?
C00W C00U C012 C00V -179.5(3) . . . . ?
C00X C00E C00N C00J 177.6(3) . . . . ?
C00X C00E C00N C010 0.9(5) . . . . ?
C00X C00E C00P C00F 3.4(4) . . . . ?
C00X C00E C00P C00T -174.9(3) . . . . ?
C00Y C00L C00V C012 -167.7(3) . . . . ?
C010 C00S C014 C017 -0.3(5) . . . . ?
C010 C013 C015 C017 -1.6(6) . . . . ?
C012 C00U C00W C00X 172.6(3) . . . . ?
C013 C015 C017 C014 0.6(7) . . . . ?
C014 C00S C010 C00N -179.1(3) . . . . ?
C014 C00S C010 C013 -0.5(5) . . . . ?
C01A C018 C13 C01C -173.6(8) . . . . ?
C01B O C00G C00G 33.0(7) . . . 2_756 ?
C01B O C00G C00I -147.5(5) . . . . ?
C01B O C01C C13 -77.9(7) . . . . ?
C01B C016 C19 C20 -175.2(8) . . . . ?
C01C O C00G C00G 77.7(6) . . . 2_756 ?
C01C O C00G C00I -102.9(4) . . . . ?
C01C O C01B C016 71.6(6) . . . . ?
C19 C016 C01B O -58.3(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jq006_0u
_database_code_depnum_ccdc_archive 'CCDC 2057410'
loop_
_audit_author_name
_audit_author_address
'Qing Jiang'
;College of Chemistry and Bioengineering, Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C64 H44 Cl4 O2)'
_chemical_formula_sum            'C128 H88 Cl7.96 O4'
_chemical_formula_weight         1972.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   29.1132(16)
_cell_length_b                   11.2694(6)
_cell_length_c                   57.979(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19022.2(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      4.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
wR2(int) =  0.1491 (selected reflections only, before parameter refinement)
wR2(int) =  0.0833 (selected reflections only, after parameter refinement)
 --------------------------------------------------------------------------

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8187
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.999
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            197228
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.304
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17005
_reflns_number_total             18671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         18671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+9.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C63(H63C,H63D), C62(H62C,H62D), C61(H61C,H61D), C57(H57C,H57D), C58(H58C,
 H58D), C58A(H58A,H58B), C59(H59C,H59D), C57A(H57A,H57B), C59A(H59A,H59B),
 C61A(H61A,H61B), C62A(H62A,H62B), C63A(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C21(H21), C26A(H26A), C1(H1), C8(H8), C29(H29), C7(H7),
 C26(H26), C29A(H29A), C33A(H33A), C12(H12), C34A(H34A), C55A(H55A), C2(H2),
 C44A(H44A), C21A(H21A), C53(H53), C18A(H18A), C3(H3), C44(H44), C53A(H53A),
 C55(H55), C54A(H54A), C4(H4), C1A(H1A), C47(H47), C33(H33), C37A(H37A),
 C34(H34), C43(H43), C54(H54), C38A(H38A), C49(H49), C37(H37), C41(H41),
 C2A(H2A), C43A(H43A), C42(H42), C48(H48), C38(H38), C41A(H41A), C4A(H4A),
 C49A(H49A), C47A(H47A), C12A(H12A), C3A(H3A), C11A(H11A), C42A(H42A), C7A(H7A),
  C8A(H8A), C48A(H48A)
2.c Idealised Me refined as rotating group:
 C64(H64D,H64E,H64F), C60A(H60A,H60B,H60C), C60(H60D,H60E,H60F), C64A(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3A Cl 0.74542(2) 0.56883(4) 0.09128(2) 0.02607(9) Uani 1 1 d . . . . .
Cl4A Cl 0.64419(2) 0.86176(4) 0.14480(2) 0.02625(9) Uani 1 1 d . . . . .
Cl1 Cl 0.63870(2) -0.16364(4) 0.51827(2) 0.02959(10) Uani 1 1 d . . . . .
Cl2 Cl 0.67027(2) 0.21527(4) 0.57293(2) 0.03083(10) Uani 1 1 d . . . . .
Cl4 Cl 0.57504(2) 0.76224(4) 0.39646(2) 0.02905(17) Uani 0.961(3) 1 d . . . . .
Cl3 Cl 0.47237(2) 0.37743(4) 0.37564(2) 0.03422(10) Uani 1 1 d . . . . .
Cl2A Cl 0.53159(2) 0.47950(4) 0.31563(2) 0.03908(11) Uani 1 1 d . . . . .
Cl1A Cl 0.52246(2) 0.11266(4) 0.25504(2) 0.04091(12) Uani 1 1 d . . . . .
O2 O 0.47945(3) 0.35764(10) 0.46364(2) 0.0197(2) Uani 1 1 d . . . . .
O1 O 0.51523(4) 0.25046(10) 0.50565(2) 0.0211(2) Uani 1 1 d . . . . .
O2A O 0.53777(4) 0.49876(10) 0.15497(2) 0.0228(2) Uani 1 1 d . . . . .
O1A O 0.50050(4) 0.41305(10) 0.19630(2) 0.0236(2) Uani 1 1 d . . . . .
C25 C 0.60329(5) 0.31722(13) 0.44920(3) 0.0179(3) Uani 1 1 d . . . . .
C13 C 0.72107(5) 0.07259(14) 0.52009(3) 0.0185(3) Uani 1 1 d . . . . .
C18 C 0.60442(5) 0.18197(13) 0.50816(3) 0.0181(3) Uani 1 1 d . . . . .
H18 H 0.583462 0.161672 0.520082 0.022 Uiso 1 1 calc R . . . .
C10 C 0.77395(5) 0.15050(13) 0.49082(2) 0.0175(3) Uani 1 1 d . . . . .
C45 C 0.64949(5) 0.02514(14) 0.54638(3) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.72932(5) 0.14371(13) 0.50036(3) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.62011(5) 0.26507(13) 0.46988(3) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.83168(5) 0.22147(14) 0.46239(3) 0.0203(3) Uani 1 1 d . . . . .
C23 C 0.52495(5) 0.32466(14) 0.46663(3) 0.0186(3) Uani 1 1 d . . . . .
C15 C 0.67354(5) 0.08382(14) 0.52693(3) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.79666(5) -0.00962(14) 0.51766(3) 0.0203(3) Uani 1 1 d . . . . .
H11 H 0.818998 -0.065376 0.522682 0.024 Uiso 1 1 calc R . . . .
C51A C 0.69239(5) 0.71858(14) 0.11624(3) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.65112(5) 0.15395(13) 0.51050(3) 0.0180(3) Uani 1 1 d . . . . .
C21 C 0.66804(5) 0.23809(13) 0.47299(3) 0.0177(3) Uani 1 1 d . . . . .
H21 H 0.689055 0.254347 0.460862 0.021 Uiso 1 1 calc R . . . .
C9 C 0.80658(5) 0.06468(13) 0.49857(3) 0.0184(3) Uani 1 1 d . . . . .
C22 C 0.54066(5) 0.27222(13) 0.48622(3) 0.0184(3) Uani 1 1 d . . . . .
C26A C 0.63258(5) 0.55520(14) 0.15264(3) 0.0192(3) Uani 1 1 d . . . . .
H26A H 0.613379 0.575137 0.139965 0.023 Uiso 1 1 calc R . . . .
C24A C 0.61381(5) 0.50099(13) 0.17218(3) 0.0194(3) Uani 1 1 d . . . . .
C6 C 0.78940(5) 0.23884(14) 0.47412(2) 0.0180(3) Uani 1 1 d . . . . .
C32A C 0.75649(5) 0.58145(13) 0.16519(3) 0.0191(3) Uani 1 1 d . . . . .
C24 C 0.55547(5) 0.34838(13) 0.44755(3) 0.0188(3) Uani 1 1 d . . . . .
C35A C 0.83340(5) 0.65511(14) 0.17180(3) 0.0215(3) Uani 1 1 d . . . . .
C30A C 0.70654(5) 0.65023(13) 0.13674(3) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.68387(5) 0.18964(13) 0.49303(3) 0.0174(3) Uani 1 1 d . . . . .
C36A C 0.79839(5) 0.57060(14) 0.17712(3) 0.0200(3) Uani 1 1 d . . . . .
C25A C 0.64275(5) 0.47405(13) 0.19179(3) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.76650(5) 0.34786(14) 0.47088(3) 0.0195(3) Uani 1 1 d . . . . .
H1 H 0.739249 0.363646 0.479350 0.023 Uiso 1 1 calc R . . . .
C8 C 0.84898(5) 0.05059(14) 0.48617(3) 0.0219(3) Uani 1 1 d . . . . .
H8 H 0.869811 -0.009882 0.490741 0.026 Uiso 1 1 calc R . . . .
C23A C 0.56517(5) 0.47591(14) 0.17393(3) 0.0204(3) Uani 1 1 d . . . . .
C32 C 0.63800(5) 0.42602(14) 0.38804(3) 0.0212(3) Uani 1 1 d . . . . .
C22A C 0.54691(5) 0.43227(14) 0.19387(3) 0.0212(3) Uani 1 1 d . . . . .
C29 C 0.63272(5) 0.33988(14) 0.42986(3) 0.0192(3) Uani 1 1 d . . . . .
H29 H 0.664444 0.320942 0.430950 0.023 Uiso 1 1 calc R . . . .
C27A C 0.67993(5) 0.58024(13) 0.15174(3) 0.0190(3) Uani 1 1 d . . . . .
C19 C 0.58864(5) 0.23943(13) 0.48842(3) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.85993(5) 0.12142(15) 0.46813(3) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.886529 0.104752 0.459208 0.027 Uiso 1 1 calc R . . . .
C26 C 0.53940(5) 0.40643(14) 0.42796(3) 0.0204(3) Uani 1 1 d . . . . .
H26 H 0.508183 0.430595 0.427152 0.025 Uiso 1 1 calc R . . . .
C29A C 0.69106(5) 0.49284(13) 0.18967(3) 0.0194(3) Uani 1 1 d . . . . .
H29A H 0.710663 0.472243 0.202146 0.023 Uiso 1 1 calc R . . . .
C31A C 0.75282(5) 0.65572(14) 0.14575(3) 0.0187(3) Uani 1 1 d . . . . .
C51 C 0.52252(5) 0.57415(15) 0.38392(3) 0.0222(3) Uani 1 1 d . . . . .
C28A C 0.70959(5) 0.53971(13) 0.17013(3) 0.0188(3) Uani 1 1 d . . . . .
C33A C 0.78925(5) 0.73070(14) 0.13913(3) 0.0211(3) Uani 1 1 d . . . . .
H33A H 0.787190 0.778360 0.125654 0.025 Uiso 1 1 calc R . . . .
C27 C 0.56893(5) 0.42944(14) 0.40943(3) 0.0203(3) Uani 1 1 d . . . . .
C30 C 0.56247(5) 0.49867(14) 0.38968(3) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.75518(5) -0.00251(14) 0.52909(3) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.749805 -0.047273 0.542714 0.024 Uiso 1 1 calc R . . . .
C19A C 0.57474(5) 0.41242(14) 0.21412(3) 0.0215(3) Uani 1 1 d . . . . .
C56A C 0.71044(5) 0.69300(14) 0.09437(3) 0.0207(3) Uani 1 1 d . . . . .
C34A C 0.82789(5) 0.73274(14) 0.15279(3) 0.0226(3) Uani 1 1 d . . . . .
H34A H 0.851598 0.787904 0.149361 0.027 Uiso 1 1 calc R . . . .
C55A C 0.70156(5) 0.76299(15) 0.07519(3) 0.0238(3) Uani 1 1 d . . . . .
H55A H 0.714711 0.744068 0.060655 0.029 Uiso 1 1 calc R . . . .
C40A C 0.80830(5) 0.48006(15) 0.19431(3) 0.0226(3) Uani 1 1 d . . . . .
C20A C 0.62333(5) 0.43333(13) 0.21283(3) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.78278(5) 0.43192(14) 0.45571(3) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.766777 0.504775 0.453876 0.028 Uiso 1 1 calc R . . . .
C52A C 0.66438(5) 0.81865(14) 0.11778(3) 0.0202(3) Uani 1 1 d . . . . .
C17A C 0.63100(6) 0.38891(14) 0.25389(3) 0.0233(3) Uani 1 1 d . . . . .
C44A C 0.78385(6) 0.37222(15) 0.19531(3) 0.0247(3) Uani 1 1 d . . . . .
H44A H 0.760928 0.355966 0.184084 0.030 Uiso 1 1 calc R . . . .
C36 C 0.68241(5) 0.41306(14) 0.37841(3) 0.0218(3) Uani 1 1 d . . . . .
C21A C 0.65076(6) 0.41715(14) 0.23327(3) 0.0222(3) Uani 1 1 d . . . . .
H21A H 0.683147 0.426290 0.232374 0.027 Uiso 1 1 calc R . . . .
C31 C 0.60489(5) 0.49741(15) 0.37669(3) 0.0227(3) Uani 1 1 d . . . . .
C40 C 0.71801(5) 0.33169(15) 0.38647(3) 0.0228(3) Uani 1 1 d . . . . .
C16A C 0.58218(6) 0.36522(14) 0.25462(3) 0.0249(3) Uani 1 1 d . . . . .
C10A C 0.69386(6) 0.36888(15) 0.28744(3) 0.0273(3) Uani 1 1 d . . . . .
C28 C 0.61615(5) 0.38811(14) 0.40989(3) 0.0198(3) Uani 1 1 d . . . . .
C53 C 0.48993(6) 0.77284(16) 0.37886(3) 0.0263(3) Uani 1 1 d . . . . .
H53 H 0.493299 0.856480 0.380019 0.032 Uiso 1 1 calc R . . . .
C18A C 0.55486(6) 0.37780(14) 0.23489(3) 0.0236(3) Uani 1 1 d . . . . .
H18A H 0.522796 0.362712 0.235683 0.028 Uiso 1 1 calc R . . . .
C3 C 0.82290(6) 0.41057(16) 0.44293(3) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.833281 0.467076 0.431948 0.031 Uiso 1 1 calc R . . . .
C63 C 0.42179(5) 0.55156(15) 0.43961(3) 0.0247(3) Uani 1 1 d . . . . .
H63C H 0.433124 0.485922 0.429794 0.030 Uiso 1 1 calc R . . . .
H63D H 0.389742 0.568737 0.434980 0.030 Uiso 1 1 calc R . . . .
C44 C 0.70842(6) 0.22824(15) 0.39933(3) 0.0243(3) Uani 1 1 d . . . . .
H44 H 0.677433 0.208807 0.402804 0.029 Uiso 1 1 calc R . . . .
C62 C 0.42213(5) 0.51106(14) 0.46477(3) 0.0222(3) Uani 1 1 d . . . . .
H62C H 0.411034 0.577295 0.474506 0.027 Uiso 1 1 calc R . . . .
H62D H 0.400095 0.444739 0.466482 0.027 Uiso 1 1 calc R . . . .
C50 C 0.64319(5) 0.08032(15) 0.56773(3) 0.0235(3) Uani 1 1 d . . . . .
C61 C 0.46840(5) 0.47104(14) 0.47385(3) 0.0217(3) Uani 1 1 d . . . . .
H61C H 0.492254 0.530093 0.469809 0.026 Uiso 1 1 calc R . . . .
H61D H 0.467276 0.463709 0.490854 0.026 Uiso 1 1 calc R . . . .
C39 C 0.76438(6) 0.35094(16) 0.37966(3) 0.0268(3) Uani 1 1 d . . . . .
C53A C 0.65431(5) 0.88950(15) 0.09889(3) 0.0235(3) Uani 1 1 d . . . . .
H53A H 0.634792 0.956554 0.100490 0.028 Uiso 1 1 calc R . . . .
C57 C 0.46826(5) 0.20965(15) 0.50353(3) 0.0230(3) Uani 1 1 d . . . . .
H57C H 0.465788 0.149753 0.491100 0.028 Uiso 1 1 calc R . . . .
H57D H 0.447684 0.276885 0.499785 0.028 Uiso 1 1 calc R . . . .
C46 C 0.62846(5) -0.08546(15) 0.54359(3) 0.0220(3) Uani 1 1 d . . . . .
C55 C 0.44401(6) 0.60270(17) 0.36970(3) 0.0282(4) Uani 1 1 d . . . . .
H55 H 0.415999 0.569122 0.364414 0.034 Uiso 1 1 calc R . . . .
C54A C 0.67317(6) 0.86096(16) 0.07759(3) 0.0253(3) Uani 1 1 d . . . . .
H54A H 0.666558 0.909048 0.064548 0.030 Uiso 1 1 calc R . . . .
C35 C 0.69365(6) 0.48778(15) 0.35923(3) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.84697(5) 0.30772(16) 0.44642(3) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.874412 0.294062 0.437958 0.028 Uiso 1 1 calc R . . . .
C39A C 0.84620(6) 0.49591(16) 0.20935(3) 0.0270(3) Uani 1 1 d . . . . .
C14A C 0.64948(6) 0.36375(15) 0.27734(3) 0.0257(3) Uani 1 1 d . . . . .
C52 C 0.52544(5) 0.69814(16) 0.38534(3) 0.0239(3) Uani 1 1 d . . . . .
C1A C 0.72774(6) 0.53759(15) 0.26462(3) 0.0268(3) Uani 1 1 d . . . . .
H1A H 0.698142 0.556703 0.258807 0.032 Uiso 1 1 calc R . . . .
C47 C 0.60060(6) -0.13616(16) 0.56033(3) 0.0289(4) Uani 1 1 d . . . . .
H47 H 0.585843 -0.210061 0.557630 0.035 Uiso 1 1 calc R . . . .
C33 C 0.61534(6) 0.56055(16) 0.35643(3) 0.0272(3) Uani 1 1 d . . . . .
H33 H 0.592319 0.604659 0.348596 0.033 Uiso 1 1 calc R . . . .
C45A C 0.52361(6) 0.29925(16) 0.28470(3) 0.0292(4) Uani 1 1 d . . . . .
C15A C 0.57056(6) 0.32600(15) 0.27689(3) 0.0276(4) Uani 1 1 d . . . . .
C37A C 0.87302(6) 0.66250(15) 0.18640(3) 0.0260(3) Uani 1 1 d . . . . .
H37A H 0.896417 0.718445 0.182903 0.031 Uiso 1 1 calc R . . . .
C58 C 0.45505(6) 0.15557(16) 0.52649(3) 0.0260(3) Uani 1 1 d . . . . .
H58C H 0.421649 0.139029 0.526374 0.031 Uiso 1 1 calc R . . . .
H58D H 0.460956 0.214531 0.538797 0.031 Uiso 1 1 calc R . . . .
C56 C 0.48013(6) 0.53001(15) 0.37658(3) 0.0244(3) Uani 1 1 d . . . . .
C34 C 0.65938(6) 0.55698(16) 0.34828(3) 0.0280(3) Uani 1 1 d . . . . .
H34 H 0.667174 0.601887 0.334973 0.034 Uiso 1 1 calc R . . . .
C43 C 0.74324(6) 0.15464(16) 0.40697(3) 0.0287(4) Uani 1 1 d . . . . .
H43 H 0.735948 0.085521 0.415600 0.034 Uiso 1 1 calc R . . . .
C54 C 0.44942(6) 0.72388(17) 0.37067(3) 0.0284(4) Uani 1 1 d . . . . .
H54 H 0.425225 0.774317 0.365688 0.034 Uiso 1 1 calc R . . . .
C6A C 0.73276(6) 0.43853(15) 0.27934(3) 0.0272(3) Uani 1 1 d . . . . .
C38A C 0.87781(6) 0.59133(16) 0.20510(3) 0.0295(4) Uani 1 1 d . . . . .
H38A H 0.902420 0.604745 0.215534 0.035 Uiso 1 1 calc R . . . .
C49 C 0.61642(6) 0.03051(18) 0.58501(3) 0.0319(4) Uani 1 1 d . . . . .
H49 H 0.613040 0.069760 0.599412 0.038 Uiso 1 1 calc R . . . .
C13A C 0.61194(7) 0.31912(15) 0.29018(3) 0.0290(4) Uani 1 1 d . . . . .
C37 C 0.74025(6) 0.49776(17) 0.35186(3) 0.0310(4) Uani 1 1 d . . . . .
H37 H 0.747390 0.547284 0.339093 0.037 Uiso 1 1 calc R . . . .
C41 C 0.79911(6) 0.27603(17) 0.38825(3) 0.0312(4) Uani 1 1 d . . . . .
H41 H 0.830212 0.291764 0.384338 0.037 Uiso 1 1 calc R . . . .
C2A C 0.76467(6) 0.60718(16) 0.25849(3) 0.0304(4) Uani 1 1 d . . . . .
H2A H 0.760220 0.673599 0.248653 0.036 Uiso 1 1 calc R . . . .
C5A C 0.77725(7) 0.41791(17) 0.28875(3) 0.0323(4) Uani 1 1 d . . . . .
C43A C 0.79270(6) 0.29012(16) 0.21232(3) 0.0308(4) Uani 1 1 d . . . . .
H43A H 0.775929 0.217840 0.212766 0.037 Uiso 1 1 calc R . . . .
C42 C 0.78915(6) 0.18128(17) 0.40206(3) 0.0326(4) Uani 1 1 d . . . . .
H42 H 0.813153 0.133954 0.408274 0.039 Uiso 1 1 calc R . . . .
C58A C 0.43487(6) 0.28880(17) 0.19111(3) 0.0302(4) Uani 1 1 d . . . . .
H58A H 0.421167 0.228333 0.180807 0.036 Uiso 1 1 calc R . . . .
H58B H 0.416474 0.362271 0.189592 0.036 Uiso 1 1 calc R . . . .
C50A C 0.50154(7) 0.36634(16) 0.30187(3) 0.0303(4) Uani 1 1 d . . . . .
C9A C 0.69999(7) 0.30151(16) 0.30828(3) 0.0331(4) Uani 1 1 d . . . . .
C48 C 0.59473(6) -0.07670(18) 0.58109(3) 0.0335(4) Uani 1 1 d . . . . .
H48 H 0.575647 -0.109987 0.592695 0.040 Uiso 1 1 calc R . . . .
C64 C 0.45104(6) 0.66113(16) 0.43521(3) 0.0303(4) Uani 1 1 d . . . . .
H64D H 0.446234 0.688559 0.419352 0.045 Uiso 1 1 calc GR . . . .
H64E H 0.483521 0.641355 0.437438 0.045 Uiso 1 1 calc GR . . . .
H64F H 0.442218 0.724058 0.446001 0.045 Uiso 1 1 calc GR . . . .
C59 C 0.48043(6) 0.04152(16) 0.53243(3) 0.0307(4) Uani 1 1 d . . . . .
H59C H 0.513860 0.057526 0.532787 0.037 Uiso 1 1 calc R . . . .
H59D H 0.474612 -0.018079 0.520226 0.037 Uiso 1 1 calc R . . . .
C57A C 0.48337(6) 0.31378(17) 0.18325(3) 0.0297(4) Uani 1 1 d . . . . .
H57A H 0.502983 0.243279 0.185866 0.036 Uiso 1 1 calc R . . . .
H57B H 0.483701 0.332610 0.166574 0.036 Uiso 1 1 calc R . . . .
C38 C 0.77446(6) 0.43850(17) 0.36259(3) 0.0313(4) Uani 1 1 d . . . . .
H38 H 0.805508 0.455235 0.358743 0.038 Uiso 1 1 calc R . . . .
C41A C 0.85341(7) 0.41240(18) 0.22720(3) 0.0338(4) Uani 1 1 d . . . . .
H41A H 0.877250 0.425254 0.238104 0.041 Uiso 1 1 calc R . . . .
C4A C 0.81458(7) 0.48804(18) 0.28175(3) 0.0354(4) Uani 1 1 d . . . . .
H4A H 0.844382 0.471112 0.287554 0.042 Uiso 1 1 calc R . . . .
C59A C 0.43183(6) 0.24487(18) 0.21600(3) 0.0318(4) Uani 1 1 d . . . . .
H59A H 0.458059 0.191354 0.219146 0.038 Uiso 1 1 calc R . . . .
H59B H 0.434315 0.313583 0.226565 0.038 Uiso 1 1 calc R . . . .
C49A C 0.45630(7) 0.34822(18) 0.30834(3) 0.0344(4) Uani 1 1 d . . . . .
H49A H 0.442713 0.395373 0.320081 0.041 Uiso 1 1 calc R . . . .
C47A C 0.45126(7) 0.19127(18) 0.28044(3) 0.0374(4) Uani 1 1 d . . . . .
H47A H 0.433843 0.131992 0.272745 0.045 Uiso 1 1 calc R . . . .
C12A C 0.61828(8) 0.26648(17) 0.31209(3) 0.0356(4) Uani 1 1 d . . . . .
H12A H 0.592724 0.240755 0.320965 0.043 Uiso 1 1 calc R . . . .
C3A C 0.80873(7) 0.58057(17) 0.26668(3) 0.0346(4) Uani 1 1 d . . . . .
H3A H 0.834384 0.626300 0.261834 0.042 Uiso 1 1 calc R . . . .
C60A C 0.38744(6) 0.17942(18) 0.22091(3) 0.0336(4) Uani 1 1 d . . . . .
H60A H 0.383863 0.114139 0.209892 0.050 Uiso 1 1 calc GR . . . .
H60B H 0.361496 0.234285 0.219398 0.050 Uiso 1 1 calc GR . . . .
H60C H 0.388236 0.147495 0.236632 0.050 Uiso 1 1 calc GR . . . .
C11A C 0.66187(8) 0.25357(17) 0.32015(3) 0.0371(4) Uani 1 1 d . . . . .
H11A H 0.666813 0.211274 0.334105 0.045 Uiso 1 1 calc R . . . .
C42A C 0.82637(7) 0.31302(18) 0.22896(3) 0.0366(4) Uani 1 1 d . . . . .
H42A H 0.830514 0.259749 0.241490 0.044 Uiso 1 1 calc R . . . .
C61A C 0.51119(7) 0.60689(18) 0.15762(3) 0.0348(4) Uani 1 1 d . . . . .
H61A H 0.532116 0.676132 0.157653 0.042 Uiso 1 1 calc R . . . .
H61B H 0.494791 0.605208 0.172576 0.042 Uiso 1 1 calc R . . . .
C7A C 0.78246(8) 0.33263(18) 0.30700(3) 0.0382(4) Uani 1 1 d . . . . .
H7A H 0.812328 0.311080 0.312096 0.046 Uiso 1 1 calc R . . . .
C60 C 0.46551(7) -0.00938(18) 0.55575(4) 0.0385(4) Uani 1 1 d . . . . .
H60D H 0.432394 -0.024885 0.555518 0.058 Uiso 1 1 calc GR . . . .
H60E H 0.472558 0.047810 0.567986 0.058 Uiso 1 1 calc GR . . . .
H60F H 0.482042 -0.083621 0.558682 0.058 Uiso 1 1 calc GR . . . .
C46A C 0.49698(7) 0.20926(16) 0.27475(3) 0.0332(4) Uani 1 1 d . . . . .
C8A C 0.74541(8) 0.28323(18) 0.31688(3) 0.0390(5) Uani 1 1 d . . . . .
H8A H 0.749550 0.234354 0.330070 0.047 Uiso 1 1 calc R . . . .
C48A C 0.43117(7) 0.26035(18) 0.29743(4) 0.0378(4) Uani 1 1 d . . . . .
H48A H 0.400019 0.247370 0.301608 0.045 Uiso 1 1 calc R . . . .
C62A C 0.47707(7) 0.6196(2) 0.13838(4) 0.0395(4) Uani 1 1 d . . . . .
H62A H 0.492807 0.601931 0.123636 0.047 Uiso 1 1 calc R . . . .
H62B H 0.466810 0.703257 0.137780 0.047 Uiso 1 1 calc R . . . .
C63A C 0.43509(7) 0.54096(19) 0.14020(4) 0.0390(4) Uani 1 1 d . . . . .
H63A H 0.420701 0.551434 0.155537 0.047 Uiso 1 1 calc R . . . .
H63B H 0.444349 0.456799 0.138656 0.047 Uiso 1 1 calc R . . . .
C64A C 0.40027(8) 0.5721(2) 0.12130(5) 0.0558(6) Uani 1 1 d . . . . .
H64A H 0.415029 0.565724 0.106157 0.084 Uiso 1 1 calc GR . . . .
H64B H 0.389282 0.653489 0.123584 0.084 Uiso 1 1 calc GR . . . .
H64C H 0.374246 0.517120 0.122071 0.084 Uiso 1 1 calc GR . . . .


_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
Cl3A C56A 1.7399(16) . ?
Cl4A C52A 1.7424(16) . ?
Cl1 C46 1.7381(17) . ?
Cl2 C50 1.7393(18) . ?
Cl4 C52 1.7387(16) . ?
Cl3 C56 1.7351(18) . ?
Cl2A C50A 1.7402(19) . ?
Cl1A C46A 1.744(2) . ?
O2 C23 1.3864(17) . ?
O2 C61 1.4446(19) . ?
O1 C22 1.3698(18) . ?
O1 C57 1.4479(18) . ?
O2A C23A 1.3826(19) . ?
O2A C61A 1.452(2) . ?
O1A C22A 1.3757(19) . ?
O1A C57A 1.440(2) . ?
C25 C20 1.422(2) . ?
C25 C24 1.439(2) . ?
C25 C29 1.434(2) . ?
C13 C14 1.417(2) . ?
C13 C15 1.445(2) . ?
C13 C12 1.405(2) . ?
C18 C16 1.403(2) . ?
C18 C19 1.393(2) . ?
C10 C14 1.414(2) . ?
C10 C9 1.428(2) . ?
C10 C6 1.460(2) . ?
C45 C15 1.483(2) . ?
C45 C50 1.397(2) . ?
C45 C46 1.398(2) . ?
C14 C17 1.483(2) . ?
C20 C21 1.440(2) . ?
C20 C19 1.442(2) . ?
C5 C6 1.420(2) . ?
C5 C7 1.435(2) . ?
C5 C4 1.414(2) . ?
C23 C22 1.360(2) . ?
C23 C24 1.444(2) . ?
C15 C16 1.399(2) . ?
C11 C9 1.418(2) . ?
C11 C12 1.380(2) . ?
C51A C30A 1.475(2) . ?
C51A C56A 1.402(2) . ?
C51A C52A 1.394(2) . ?
C16 C17 1.448(2) . ?
C21 C17 1.364(2) . ?
C9 C8 1.437(2) . ?
C22 C19 1.450(2) . ?
C26A C24A 1.398(2) . ?
C26A C27A 1.408(2) . ?
C24A C25A 1.447(2) . ?
C24A C23A 1.448(2) . ?
C6 C1 1.410(2) . ?
C32A C36A 1.408(2) . ?
C32A C31A 1.408(2) . ?
C32A C28A 1.472(2) . ?
C24 C26 1.392(2) . ?
C35A C36A 1.428(2) . ?
C35A C34A 1.417(2) . ?
C35A C37A 1.433(2) . ?
C30A C27A 1.407(2) . ?
C30A C31A 1.447(2) . ?
C36A C40A 1.455(2) . ?
C25A C29A 1.428(2) . ?
C25A C20A 1.421(2) . ?
C1 C2 1.377(2) . ?
C8 C7 1.354(2) . ?
C23A C22A 1.364(2) . ?
C32 C36 1.416(2) . ?
C32 C31 1.417(2) . ?
C32 C28 1.481(2) . ?
C22A C19A 1.444(2) . ?
C29 C28 1.367(2) . ?
C27A C28A 1.446(2) . ?
C26 C27 1.400(2) . ?
C29A C28A 1.362(2) . ?
C31A C33A 1.409(2) . ?
C51 C30 1.479(2) . ?
C51 C52 1.402(2) . ?
C51 C56 1.397(2) . ?
C33A C34A 1.376(2) . ?
C27 C30 1.398(2) . ?
C27 C28 1.452(2) . ?
C30 C31 1.447(2) . ?
C19A C20A 1.436(2) . ?
C19A C18A 1.392(2) . ?
C56A C55A 1.387(2) . ?
C55A C54A 1.386(2) . ?
C40A C44A 1.410(2) . ?
C40A C39A 1.418(2) . ?
C20A C21A 1.440(2) . ?
C2 C3 1.404(2) . ?
C52A C53A 1.387(2) . ?
C17A C21A 1.364(2) . ?
C17A C16A 1.447(2) . ?
C17A C14A 1.489(2) . ?
C44A C43A 1.377(2) . ?
C36 C40 1.461(2) . ?
C36 C35 1.433(2) . ?
C31 C33 1.407(2) . ?
C40 C44 1.412(2) . ?
C40 C39 1.423(2) . ?
C16A C18A 1.400(2) . ?
C16A C15A 1.406(2) . ?
C10A C14A 1.420(3) . ?
C10A C6A 1.456(3) . ?
C10A C9A 1.438(2) . ?
C53 C52 1.385(2) . ?
C53 C54 1.386(3) . ?
C3 C4 1.369(2) . ?
C63 C62 1.529(2) . ?
C63 C64 1.522(2) . ?
C44 C43 1.383(2) . ?
C62 C61 1.515(2) . ?
C50 C49 1.388(2) . ?
C39 C41 1.408(3) . ?
C39 C38 1.428(3) . ?
C53A C54A 1.389(2) . ?
C57 C58 1.514(2) . ?
C46 C47 1.388(2) . ?
C55 C56 1.391(2) . ?
C55 C54 1.376(3) . ?
C35 C34 1.417(2) . ?
C35 C37 1.427(2) . ?
C39A C38A 1.437(3) . ?
C39A C41A 1.415(3) . ?
C14A C13A 1.415(2) . ?
C1A C6A 1.413(2) . ?
C1A C2A 1.377(3) . ?
C47 C48 1.388(3) . ?
C33 C34 1.367(3) . ?
C45A C15A 1.471(3) . ?
C45A C50A 1.405(3) . ?
C45A C46A 1.401(3) . ?
C15A C13A 1.432(3) . ?
C37A C38A 1.356(3) . ?
C58 C59 1.522(2) . ?
C43 C42 1.399(3) . ?
C6A C5A 1.425(3) . ?
C49 C48 1.382(3) . ?
C13A C12A 1.414(2) . ?
C37 C38 1.351(3) . ?
C41 C42 1.366(3) . ?
C2A C3A 1.400(3) . ?
C5A C4A 1.403(3) . ?
C5A C7A 1.437(3) . ?
C43A C42A 1.399(3) . ?
C58A C57A 1.510(2) . ?
C58A C59A 1.528(2) . ?
C50A C49A 1.385(3) . ?
C9A C11A 1.413(3) . ?
C9A C8A 1.428(3) . ?
C59 C60 1.532(3) . ?
C41A C42A 1.373(3) . ?
C4A C3A 1.371(3) . ?
C59A C60A 1.515(2) . ?
C49A C48A 1.384(3) . ?
C47A C46A 1.386(3) . ?
C47A C48A 1.385(3) . ?
C12A C11A 1.360(3) . ?
C61A C62A 1.500(3) . ?
C7A C8A 1.342(3) . ?
C62A C63A 1.513(3) . ?
C63A C64A 1.534(3) . ?

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
C23 O2 C61 113.51(11) . . ?
C22 O1 C57 119.84(12) . . ?
C23A O2A C61A 112.31(13) . . ?
C22A O1A C57A 114.11(12) . . ?
C20 C25 C24 119.32(13) . . ?
C20 C25 C29 121.80(13) . . ?
C29 C25 C24 118.88(13) . . ?
C14 C13 C15 109.52(13) . . ?
C12 C13 C14 121.38(14) . . ?
C12 C13 C15 128.86(14) . . ?
C19 C18 C16 120.27(13) . . ?
C14 C10 C9 116.84(13) . . ?
C14 C10 C6 125.41(13) . . ?
C9 C10 C6 117.75(13) . . ?
C50 C45 C15 122.49(14) . . ?
C50 C45 C46 116.22(14) . . ?
C46 C45 C15 121.08(14) . . ?
C13 C14 C17 106.09(13) . . ?
C10 C14 C13 120.13(13) . . ?
C10 C14 C17 133.55(14) . . ?
C25 C20 C21 121.80(13) . . ?
C25 C20 C19 119.52(13) . . ?
C21 C20 C19 118.69(13) . . ?
C6 C5 C7 119.61(14) . . ?
C4 C5 C6 119.45(14) . . ?
C4 C5 C7 120.78(14) . . ?
O2 C23 C24 116.29(13) . . ?
C22 C23 O2 122.83(13) . . ?
C22 C23 C24 120.88(13) . . ?
C13 C15 C45 128.44(13) . . ?
C16 C15 C13 108.02(13) . . ?
C16 C15 C45 123.32(13) . . ?
C12 C11 C9 121.27(14) . . ?
C56A C51A C30A 121.10(14) . . ?
C52A C51A C30A 122.26(14) . . ?
C52A C51A C56A 116.33(14) . . ?
C18 C16 C17 120.54(13) . . ?
C15 C16 C18 130.18(14) . . ?
C15 C16 C17 109.03(13) . . ?
C17 C21 C20 121.26(13) . . ?
C10 C9 C8 119.26(14) . . ?
C11 C9 C10 120.67(13) . . ?
C11 C9 C8 120.02(14) . . ?
O1 C22 C19 113.74(13) . . ?
C23 C22 O1 125.64(13) . . ?
C23 C22 C19 120.54(14) . . ?
C24A C26A C27A 119.99(14) . . ?
C26A C24A C25A 120.05(14) . . ?
C26A C24A C23A 121.62(14) . . ?
C25A C24A C23A 118.26(14) . . ?
C5 C6 C10 119.39(14) . . ?
C1 C6 C10 122.47(13) . . ?
C1 C6 C5 117.78(14) . . ?
C36A C32A C28A 132.88(14) . . ?
C31A C32A C36A 120.71(14) . . ?
C31A C32A C28A 105.97(13) . . ?
C25 C24 C23 119.98(13) . . ?
C26 C24 C25 119.60(14) . . ?
C26 C24 C23 120.35(14) . . ?
C36A C35A C37A 119.05(15) . . ?
C34A C35A C36A 119.92(14) . . ?
C34A C35A C37A 120.99(15) . . ?
C27A C30A C51A 129.59(14) . . ?
C27A C30A C31A 108.27(13) . . ?
C31A C30A C51A 121.94(13) . . ?
C16 C17 C14 106.88(13) . . ?
C21 C17 C14 133.23(14) . . ?
C21 C17 C16 119.00(13) . . ?
C32A C36A C35A 117.03(14) . . ?
C32A C36A C40A 124.69(14) . . ?
C35A C36A C40A 118.28(14) . . ?
C29A C25A C24A 118.36(14) . . ?
C20A C25A C24A 120.71(14) . . ?
C20A C25A C29A 120.90(14) . . ?
C2 C1 C6 121.45(14) . . ?
C7 C8 C9 121.57(14) . . ?
O2A C23A C24A 118.19(13) . . ?
C22A C23A O2A 121.08(14) . . ?
C22A C23A C24A 120.74(14) . . ?
C36 C32 C31 119.78(14) . . ?
C36 C32 C28 134.41(14) . . ?
C31 C32 C28 105.59(13) . . ?
O1A C22A C19A 116.30(13) . . ?
C23A C22A O1A 121.78(14) . . ?
C23A C22A C19A 121.76(14) . . ?
C28 C29 C25 121.47(14) . . ?
C26A C27A C28A 119.62(14) . . ?
C30A C27A C26A 132.39(14) . . ?
C30A C27A C28A 107.71(13) . . ?
C18 C19 C20 119.75(13) . . ?
C18 C19 C22 120.56(14) . . ?
C20 C19 C22 119.69(13) . . ?
C8 C7 C5 120.51(14) . . ?
C24 C26 C27 120.46(14) . . ?
C28A C29A C25A 121.28(14) . . ?
C32A C31A C30A 109.54(13) . . ?
C32A C31A C33A 121.17(14) . . ?
C33A C31A C30A 128.91(14) . . ?
C52 C51 C30 120.80(14) . . ?
C56 C51 C30 123.97(15) . . ?
C56 C51 C52 115.23(15) . . ?
C27A C28A C32A 108.04(13) . . ?
C29A C28A C32A 130.78(14) . . ?
C29A C28A C27A 119.96(14) . . ?
C34A C33A C31A 117.93(14) . . ?
C26 C27 C28 120.52(14) . . ?
C30 C27 C26 130.47(14) . . ?
C30 C27 C28 108.76(14) . . ?
C27 C30 C51 127.72(14) . . ?
C27 C30 C31 107.82(14) . . ?
C31 C30 C51 124.00(14) . . ?
C11 C12 C13 118.35(14) . . ?
C20A C19A C22A 119.00(14) . . ?
C18A C19A C22A 120.91(15) . . ?
C18A C19A C20A 120.05(15) . . ?
C51A C56A Cl3A 118.54(12) . . ?
C55A C56A Cl3A 118.94(12) . . ?
C55A C56A C51A 122.52(15) . . ?
C33A C34A C35A 122.03(14) . . ?
C54A C55A C56A 118.92(15) . . ?
C44A C40A C36A 122.18(14) . . ?
C44A C40A C39A 118.44(15) . . ?
C39A C40A C36A 119.16(15) . . ?
C25A C20A C19A 119.32(14) . . ?
C25A C20A C21A 121.79(14) . . ?
C19A C20A C21A 118.84(14) . . ?
C1 C2 C3 120.37(15) . . ?
C51A C52A Cl4A 118.72(12) . . ?
C53A C52A Cl4A 118.57(12) . . ?
C53A C52A C51A 122.58(14) . . ?
C21A C17A C16A 118.87(15) . . ?
C21A C17A C14A 133.80(16) . . ?
C16A C17A C14A 107.04(14) . . ?
C43A C44A C40A 120.96(16) . . ?
C32 C36 C40 125.91(14) . . ?
C32 C36 C35 117.00(15) . . ?
C35 C36 C40 117.09(14) . . ?
C17A C21A C20A 121.11(15) . . ?
C32 C31 C30 110.15(14) . . ?
C33 C31 C32 121.85(15) . . ?
C33 C31 C30 127.91(15) . . ?
C44 C40 C36 123.18(15) . . ?
C44 C40 C39 117.39(15) . . ?
C39 C40 C36 119.23(15) . . ?
C18A C16A C17A 121.03(15) . . ?
C18A C16A C15A 130.18(16) . . ?
C15A C16A C17A 108.74(15) . . ?
C14A C10A C6A 126.63(15) . . ?
C14A C10A C9A 115.97(17) . . ?
C9A C10A C6A 117.35(17) . . ?
C29 C28 C32 133.46(14) . . ?
C29 C28 C27 118.52(14) . . ?
C27 C28 C32 107.36(13) . . ?
C52 C53 C54 119.08(16) . . ?
C19A C18A C16A 119.93(15) . . ?
C4 C3 C2 119.54(15) . . ?
C64 C63 C62 113.50(14) . . ?
C43 C44 C40 121.31(16) . . ?
C61 C62 C63 115.23(13) . . ?
C45 C50 Cl2 118.90(12) . . ?
C49 C50 Cl2 118.88(14) . . ?
C49 C50 C45 122.22(16) . . ?
O2 C61 C62 108.62(12) . . ?
C40 C39 C38 119.51(16) . . ?
C41 C39 C40 119.44(17) . . ?
C41 C39 C38 120.78(16) . . ?
C52A C53A C54A 119.03(15) . . ?
O1 C57 C58 107.06(13) . . ?
C45 C46 Cl1 118.32(12) . . ?
C47 C46 Cl1 118.82(13) . . ?
C47 C46 C45 122.84(16) . . ?
C54 C55 C56 119.11(16) . . ?
C55A C54A C53A 120.61(15) . . ?
C34 C35 C36 120.71(15) . . ?
C34 C35 C37 119.46(16) . . ?
C37 C35 C36 119.74(16) . . ?
C3 C4 C5 121.15(14) . . ?
C40A C39A C38A 119.16(15) . . ?
C41A C39A C40A 118.80(17) . . ?
C41A C39A C38A 121.91(16) . . ?
C10A C14A C17A 134.22(16) . . ?
C13A C14A C17A 105.61(15) . . ?
C13A C14A C10A 120.02(15) . . ?
C51 C52 Cl4 119.09(12) . . ?
C53 C52 Cl4 117.90(14) . . ?
C53 C52 C51 122.99(15) . . ?
C2A C1A C6A 121.67(17) . . ?
C46 C47 C48 118.64(17) . . ?
C34 C33 C31 118.47(15) . . ?
C50A C45A C15A 122.17(16) . . ?
C46A C45A C15A 122.39(17) . . ?
C46A C45A C50A 115.35(17) . . ?
C16A C15A C45A 124.80(17) . . ?
C16A C15A C13A 107.97(15) . . ?
C13A C15A C45A 127.22(15) . . ?
C38A C37A C35A 121.37(16) . . ?
C57 C58 C59 114.54(14) . . ?
C51 C56 Cl3 118.51(13) . . ?
C55 C56 Cl3 118.45(13) . . ?
C55 C56 C51 123.04(16) . . ?
C33 C34 C35 121.44(15) . . ?
C44 C43 C42 120.44(17) . . ?
C55 C54 C53 120.42(16) . . ?
C1A C6A C10A 122.73(16) . . ?
C1A C6A C5A 117.02(17) . . ?
C5A C6A C10A 119.71(16) . . ?
C37A C38A C39A 120.94(16) . . ?
C48 C49 C50 119.42(16) . . ?
C14A C13A C15A 110.33(15) . . ?
C12A C13A C14A 121.39(18) . . ?
C12A C13A C15A 128.01(18) . . ?
C38 C37 C35 121.60(16) . . ?
C42 C41 C39 121.57(16) . . ?
C1A C2A C3A 120.37(18) . . ?
C6A C5A C7A 119.14(19) . . ?
C4A C5A C6A 120.08(17) . . ?
C4A C5A C7A 120.51(18) . . ?
C44A C43A C42A 120.07(18) . . ?
C41 C42 C43 119.33(16) . . ?
C57A C58A C59A 113.53(15) . . ?
C45A C50A Cl2A 119.28(14) . . ?
C49A C50A Cl2A 117.52(15) . . ?
C49A C50A C45A 123.19(18) . . ?
C11A C9A C10A 120.91(18) . . ?
C11A C9A C8A 120.12(17) . . ?
C8A C9A C10A 118.97(18) . . ?
C49 C48 C47 120.57(16) . . ?
C58 C59 C60 112.22(15) . . ?
O1A C57A C58A 108.07(13) . . ?
C37 C38 C39 120.62(16) . . ?
C42A C41A C39A 120.81(17) . . ?
C3A C4A C5A 121.09(17) . . ?
C60A C59A C58A 112.63(15) . . ?
C48A C49A C50A 118.98(19) . . ?
C48A C47A C46A 119.51(19) . . ?
C11A C12A C13A 118.39(18) . . ?
C4A C3A C2A 119.52(19) . . ?
C12A C11A C9A 121.63(17) . . ?
C41A C42A C43A 120.05(17) . . ?
O2A C61A C62A 110.73(16) . . ?
C8A C7A C5A 120.46(19) . . ?
C45A C46A Cl1A 119.10(15) . . ?
C47A C46A Cl1A 118.24(15) . . ?
C47A C46A C45A 122.63(19) . . ?
C7A C8A C9A 122.35(17) . . ?
C49A C48A C47A 120.25(18) . . ?
C61A C62A C63A 115.28(18) . . ?
C62A C63A C64A 110.48(19) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
