# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_200627a
_database_code_depnum_ccdc_archive 'CCDC 2012651'
loop_
_audit_author_name
_audit_author_address
'Qiaoqiao Xu'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2021-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H29.50 Cl4 O2'
_chemical_formula_weight         731.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.8068(4)
_cell_length_b                   12.8153(4)
_cell_length_c                   13.3549(4)
_cell_angle_alpha                86.978(2)
_cell_angle_beta                 69.822(2)
_cell_angle_gamma                63.1370(10)
_cell_volume                     1821.34(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      68.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             755
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56474
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.553
_diffrn_reflns_theta_max         68.557
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6690
_reflns_number_gt                5695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+6.1706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0091(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6690
_refine_ls_number_parameters     531
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2379
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.004

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
C18 C 0.1079(6) 0.7837(5) 0.2545(6) 0.081(2) Uani 1 1 d . . . A 2
H18A H 0.060339 0.740672 0.269745 0.121 Uiso 1 1 calc R U . A 2
H18B H 0.114751 0.809605 0.184827 0.121 Uiso 1 1 calc R U . A 2
H18C H 0.066245 0.850834 0.307912 0.121 Uiso 1 1 calc R U . A 2
C9 C 0.2379(5) 0.7045(4) 0.2561(4) 0.0525(12) Uani 1 1 d . . . A 2
C10 C 0.2968(5) 0.7577(4) 0.2907(4) 0.0573(13) Uani 1 1 d . . . A 2
H10 H 0.258380 0.839383 0.305151 0.069 Uiso 1 1 calc R U . A 2
C11 C 0.4081(5) 0.6927(4) 0.3034(4) 0.0500(11) Uani 1 1 d . . . A 2
H11 H 0.443019 0.729912 0.329365 0.060 Uiso 1 1 calc R U . A 2
C12 C 0.4722(4) 0.5683(4) 0.2774(3) 0.0395(9) Uani 1 1 d . . . A 2
C13 C 0.5866(4) 0.5013(4) 0.2953(3) 0.0411(9) Uani 1 1 d . . . A 2
C14 C 0.6495(4) 0.3812(4) 0.2714(3) 0.0391(9) Uani 1 1 d . . . A 2
C15 C 0.6033(4) 0.3240(3) 0.2213(3) 0.0373(9) Uani 1 1 d . . . A 2
C16 C 0.4926(4) 0.3864(4) 0.2037(3) 0.0377(9) Uani 1 1 d . . . A 2
C17 C 0.4187(4) 0.5119(4) 0.2362(3) 0.0405(9) Uani 1 1 d . . . A 2
C8 C 0.2963(4) 0.5843(4) 0.2308(4) 0.0532(12) Uani 1 1 d . . . A 2
C19 C 0.6388(4) 0.5649(4) 0.3386(3) 0.0413(10) Uani 1 1 d . . . A 2
C24 C 0.6175(5) 0.5796(5) 0.4462(4) 0.0552(12) Uani 1 1 d . . . A 2
H24 H 0.569701 0.548535 0.494094 0.066 Uiso 1 1 calc R U . A 2
C23 C 0.6645(5) 0.6385(5) 0.4849(4) 0.0623(14) Uani 1 1 d . . . A 2
H23 H 0.647031 0.649099 0.558297 0.075 Uiso 1 1 calc R U . A 2
C22 C 0.7384(5) 0.6823(4) 0.4139(4) 0.0527(12) Uani 1 1 d . . . A 2
C21 C 0.7604(5) 0.6702(5) 0.3074(5) 0.0609(13) Uani 1 1 d . . . A 2
H21 H 0.808882 0.700857 0.259836 0.073 Uiso 1 1 calc R U . A 2
C20 C 0.7103(5) 0.6122(5) 0.2698(4) 0.0545(12) Uani 1 1 d . . . A 2
H20 H 0.725004 0.604852 0.196697 0.065 Uiso 1 1 calc R U . A 2
C25 C 0.7672(4) 0.3098(4) 0.2937(4) 0.0429(10) Uani 1 1 d . . . A 2
C30 C 0.8836(5) 0.2693(5) 0.2148(4) 0.0618(14) Uani 1 1 d . . . A 2
H30 H 0.889837 0.286613 0.145095 0.074 Uiso 1 1 calc R U . A 2
C29 C 0.9927(5) 0.2030(6) 0.2361(5) 0.0729(16) Uani 1 1 d . . . A 2
H29 H 1.070948 0.175056 0.181300 0.087 Uiso 1 1 calc R U . A 2
C28 C 0.9831(5) 0.1799(5) 0.3381(5) 0.0601(14) Uani 1 1 d . . . A 2
C27 C 0.8708(6) 0.2175(6) 0.4177(5) 0.086(2) Uani 1 1 d . . . A 2
H27 H 0.866162 0.199224 0.486893 0.103 Uiso 1 1 calc R U . A 2
C26 C 0.7615(6) 0.2836(6) 0.3967(5) 0.0791(19) Uani 1 1 d . . . A 2
H26 H 0.683944 0.310426 0.452277 0.095 Uiso 1 1 calc R U . A 2
C31 C 0.6824(4) 0.1947(4) 0.1850(3) 0.0386(9) Uani 1 1 d . . . A 2
C36 C 0.7542(5) 0.1528(4) 0.0777(4) 0.0525(12) Uani 1 1 d . . . A 2
H36 H 0.749430 0.206005 0.027197 0.063 Uiso 1 1 calc R U . A 2
C35 C 0.8331(5) 0.0340(4) 0.0436(4) 0.0555(12) Uani 1 1 d . . . A 2
H35 H 0.881428 0.007335 -0.028816 0.067 Uiso 1 1 calc R U . A 2
C34 C 0.8386(4) -0.0438(4) 0.1184(4) 0.0449(10) Uani 1 1 d . . . A 2
C33 C 0.7699(5) -0.0052(4) 0.2247(4) 0.0618(14) Uani 1 1 d . . . A 2
H33 H 0.776153 -0.058703 0.274883 0.074 Uiso 1 1 calc R U . A 2
C32 C 0.6905(5) 0.1144(4) 0.2580(4) 0.0582(13) Uani 1 1 d . . . A 2
H32 H 0.642349 0.140296 0.330476 0.070 Uiso 1 1 calc R U . A 2
C37 C 0.4547(4) 0.3196(4) 0.1463(3) 0.0411(10) Uani 1 1 d . . . A 2
C38 C 0.3985(5) 0.2530(4) 0.2008(4) 0.0515(11) Uani 1 1 d . . . A 2
H38 H 0.382296 0.250421 0.274118 0.062 Uiso 1 1 calc R U . A 2
C39 C 0.3661(5) 0.1897(5) 0.1461(5) 0.0668(15) Uani 1 1 d . . . A 2
H39 H 0.325759 0.147013 0.183465 0.080 Uiso 1 1 calc R U . A 2
C40 C 0.3925(5) 0.1901(5) 0.0405(6) 0.0696(17) Uani 1 1 d . . . A 2
C41 C 0.4500(6) 0.2541(6) -0.0168(5) 0.0770(18) Uani 1 1 d . . . A 2
H41 H 0.467324 0.254390 -0.090372 0.092 Uiso 1 1 calc R U . A 2
C42 C 0.4815(5) 0.3177(5) 0.0367(4) 0.0582(13) Uani 1 1 d . . . A 2
H42 H 0.521663 0.360178 -0.001595 0.070 Uiso 1 1 calc R U . A 2
C43 C 0.5270(15) 0.0428(12) 0.6915(10) 0.078(4) Uani 0.5 1 d . . P B -1
H43A H 0.591789 0.048368 0.707895 0.117 Uiso 0.5 1 calc R U P B -1
H43B H 0.527267 -0.030817 0.709348 0.117 Uiso 0.5 1 calc R U P B -1
H43C H 0.447007 0.106655 0.732537 0.117 Uiso 0.5 1 calc R U P B -1
C44 C 0.547(4) 0.049(4) 0.591(2) 0.076(7) Uani 0.5 1 d D . P B -1
O3 O 0.4809(19) 0.0067(16) 0.5509(15) 0.061(4) Uani 0.5 1 d D . P B -1
Cl1 Cl 0.80196(16) 0.75348(15) 0.46268(16) 0.0871(6) Uani 1 1 d . . . . .
Cl2 Cl 1.11924(16) 0.09885(15) 0.36767(18) 0.0964(6) Uani 1 1 d . . . . .
Cl3 Cl 0.93627(12) -0.19410(10) 0.07755(11) 0.0634(4) Uani 1 1 d . . . . .
Cl4 Cl 0.3500(2) 0.1107(2) -0.0254(2) 0.1277(10) Uani 1 1 d . . . . .
O2 O 0.6018(12) 0.0919(12) 0.5194(9) 0.103(4) Uani 0.5 1 d D . P B -1
C1 C 0.2357(16) 0.5562(14) 0.0496(11) 0.059(5) Uani 0.581(9) 1 d D . P C 1
H1 H 0.294379 0.582400 0.043233 0.071 Uiso 0.581(9) 1 calc R U P C 1
O1 O 0.2018(16) 0.5536(14) -0.0255(12) 0.113(5) Uani 0.581(9) 1 d D . P C 1
C7 C 0.2084(6) 0.5286(6) 0.2390(5) 0.048(2) Uani 0.581(9) 1 d G . P C 1
C2 C 0.1797(7) 0.5160(6) 0.1504(4) 0.051(2) Uani 0.581(9) 1 d DG . P C 1
C3 C 0.0953(8) 0.4727(8) 0.1600(8) 0.071(6) Uani 0.581(9) 1 d G . P C 1
H3 H 0.076054 0.464245 0.100746 0.085 Uiso 0.581(9) 1 calc R U P C 1
C4 C 0.0395(6) 0.4421(7) 0.2580(10) 0.092(5) Uani 0.581(9) 1 d G . P C 1
H4 H -0.016970 0.413107 0.264369 0.110 Uiso 0.581(9) 1 calc R U P C 1
C5 C 0.0682(8) 0.4547(7) 0.3465(7) 0.084(4) Uani 0.581(9) 1 d G . P C 1
H5 H 0.030920 0.434173 0.412104 0.101 Uiso 0.581(9) 1 calc R U P C 1
C6 C 0.1526(9) 0.4979(8) 0.3370(5) 0.056(4) Uani 0.581(9) 1 d G . P C 1
H6 H 0.171836 0.506378 0.396218 0.067 Uiso 0.581(9) 1 calc R U P C 1
C7A C 0.2359(8) 0.5446(8) 0.1674(7) 0.037(3) Uani 0.419(9) 1 d G . P A 2
C6A C 0.2548(13) 0.5551(13) 0.0592(8) 0.070(10) Uani 0.419(9) 1 d G . P A 2
H6A H 0.311492 0.581437 0.018714 0.084 Uiso 0.419(9) 1 calc R U P C 2
C5A C 0.1888(16) 0.5263(15) 0.0115(8) 0.096(12) Uani 0.419(9) 1 d G . P A 2
H5A H 0.201438 0.533337 -0.060836 0.115 Uiso 0.419(9) 1 calc R U P C 2
C4A C 0.1041(13) 0.4870(11) 0.0721(13) 0.082(6) Uani 0.419(9) 1 d G . P A 2
H4A H 0.059935 0.467713 0.040179 0.098 Uiso 0.419(9) 1 calc R U P C 2
C3A C 0.0852(10) 0.4765(10) 0.1803(13) 0.084(11) Uani 0.419(9) 1 d G . P A 2
H3A H 0.028485 0.450190 0.220746 0.101 Uiso 0.419(9) 1 calc R U P C 2
C2A C 0.1511(8) 0.5053(9) 0.2279(7) 0.054(3) Uani 0.419(9) 1 d DG . P A 2
C1A C 0.118(2) 0.493(2) 0.3437(16) 0.078(7) Uani 0.419(9) 1 d D . P A 2
H1A H 0.068354 0.456318 0.374015 0.094 Uiso 0.419(9) 1 calc R U P C 2
O1A O 0.1543(14) 0.5306(17) 0.4021(14) 0.126(6) Uani 0.419(9) 1 d D . P A 2
C45 C 0.493(4) 0.012(4) 0.441(2) 0.106(14) Uani 0.5 1 d D . P B -1
H45A H 0.580128 -0.026532 0.393335 0.127 Uiso 0.5 1 calc R U P B -1
H45B H 0.452143 0.092033 0.425932 0.127 Uiso 0.5 1 calc R U P B -1
C46 C 0.426(5) -0.056(4) 0.434(3) 0.099(10) Uani 0.5 1 d . . P B -1
H46A H 0.454743 -0.088487 0.361072 0.148 Uiso 0.5 1 calc R U P B -1
H46B H 0.337333 -0.004050 0.458698 0.148 Uiso 0.5 1 calc R U P B -1
H46C H 0.442647 -0.118404 0.478614 0.148 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C18 C9 1.516(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 C8 1.373(7) . ?
C9 C10 1.410(7) . ?
C10 C11 1.354(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.420(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.423(6) . ?
C12 C17 1.429(6) . ?
C13 C14 1.369(6) . ?
C13 C19 1.501(6) . ?
C14 C15 1.432(6) . ?
C14 C25 1.494(6) . ?
C15 C16 1.375(6) . ?
C15 C31 1.496(6) . ?
C16 C17 1.444(6) . ?
C16 C37 1.503(5) . ?
C17 C8 1.442(6) . ?
C8 C7A 1.558(8) . ?
C19 C24 1.374(6) . ?
C19 C20 1.384(7) . ?
C24 C23 1.366(7) . ?
C24 H24 0.9300 . ?
C23 C22 1.384(8) . ?
C23 H23 0.9300 . ?
C22 C21 1.354(7) . ?
C22 Cl1 1.737(5) . ?
C21 C20 1.381(7) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C25 C30 1.370(7) . ?
C25 C26 1.384(7) . ?
C30 C29 1.390(7) . ?
C30 H30 0.9300 . ?
C29 C28 1.354(8) . ?
C29 H29 0.9300 . ?
C28 C27 1.343(9) . ?
C28 Cl2 1.752(5) . ?
C27 C26 1.389(8) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.374(6) . ?
C31 C36 1.383(6) . ?
C36 C35 1.383(7) . ?
C36 H36 0.9300 . ?
C35 C34 1.371(7) . ?
C35 H35 0.9300 . ?
C34 C33 1.360(7) . ?
C34 Cl3 1.742(4) . ?
C33 C32 1.390(7) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C37 C38 1.379(7) . ?
C37 C42 1.382(6) . ?
C38 C39 1.394(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.332(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(9) . ?
C40 Cl4 1.741(5) . ?
C41 C42 1.377(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.28(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O2 1.242(10) . ?
C44 O3 1.429(18) . ?
O3 C45 1.421(15) . ?
C1 O1 1.231(18) . ?
C1 C2 1.480(12) . ?
C1 H1 0.9300 . ?
C7 C2 1.3900 . ?
C7 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7A C6A 1.3900 . ?
C7A C2A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A H6A 0.9300 . ?
C5A C4A 1.3900 . ?
C5A H5A 0.9300 . ?
C4A C3A 1.3900 . ?
C4A H4A 0.9300 . ?
C3A C2A 1.3900 . ?
C3A H3A 0.9300 . ?
C2A C1A 1.476(17) . ?
C1A O1A 1.24(2) . ?
C1A H1A 0.9300 . ?
C45 C46 1.49(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 C18 122.8(5) . . ?
C10 C9 C18 117.6(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 C17 119.3(4) . . ?
C13 C12 C17 121.0(4) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 C19 120.5(4) . . ?
C12 C13 C19 118.8(4) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 C25 121.0(4) . . ?
C15 C14 C25 119.8(4) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 C31 121.1(4) . . ?
C14 C15 C31 117.5(4) . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 C37 117.4(4) . . ?
C17 C16 C37 121.9(4) . . ?
C12 C17 C8 117.7(4) . . ?
C12 C17 C16 116.7(4) . . ?
C8 C17 C16 125.6(4) . . ?
C9 C8 C17 121.0(4) . . ?
C9 C8 C7A 112.1(5) . . ?
C17 C8 C7A 124.6(5) . . ?
C24 C19 C20 117.4(4) . . ?
C24 C19 C13 122.4(4) . . ?
C20 C19 C13 120.2(4) . . ?
C23 C24 C19 121.9(5) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 Cl1 120.4(4) . . ?
C23 C22 Cl1 119.4(4) . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C30 C25 C26 117.6(5) . . ?
C30 C25 C14 122.1(4) . . ?
C26 C25 C14 120.3(4) . . ?
C25 C30 C29 121.8(5) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 Cl2 119.0(5) . . ?
C29 C28 Cl2 119.8(5) . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C32 C31 C36 118.1(4) . . ?
C32 C31 C15 120.8(4) . . ?
C36 C31 C15 121.0(4) . . ?
C31 C36 C35 121.7(4) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 Cl3 119.4(4) . . ?
C35 C34 Cl3 119.7(4) . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 C16 120.7(4) . . ?
C42 C37 C16 121.0(4) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 Cl4 119.3(5) . . ?
C41 C40 Cl4 119.5(5) . . ?
C40 C41 C42 118.8(5) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C41 C42 C37 121.3(5) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 C43 135(2) . . ?
O2 C44 O3 110.0(18) . . ?
C43 C44 O3 114.2(14) . . ?
C44 O3 C45 119.3(12) . . ?
O1 C1 C2 117.4(16) . . ?
O1 C1 H1 121.3 . . ?
C2 C1 H1 121.3 . . ?
C2 C7 C6 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 122.0(11) . . ?
C7 C2 C1 118.0(11) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C8 124.1(7) . . ?
C2A C7A C8 115.7(7) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 113.6(12) . . ?
C7A C2A C1A 126.4(12) . . ?
O1A C1A C2A 122(2) . . ?
O1A C1A H1A 118.9 . . ?
C2A C1A H1A 118.9 . . ?
O3 C45 C46 100(2) . . ?
O3 C45 H45A 111.9 . . ?
C46 C45 H45A 111.8 . . ?
O3 C45 H45B 111.8 . . ?
C46 C45 H45B 111.8 . . ?
H45A C45 H45B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C8 C9 C10 C11 -2.4(8) . . . . ?
C18 C9 C10 C11 174.3(6) . . . . ?
C9 C10 C11 C12 2.9(8) . . . . ?
C10 C11 C12 C13 -177.6(5) . . . . ?
C10 C11 C12 C17 0.8(7) . . . . ?
C11 C12 C13 C14 179.6(4) . . . . ?
C17 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C19 -1.7(6) . . . . ?
C17 C12 C13 C19 180.0(4) . . . . ?
C12 C13 C14 C15 4.2(6) . . . . ?
C19 C13 C14 C15 -174.5(4) . . . . ?
C12 C13 C14 C25 -177.8(4) . . . . ?
C19 C13 C14 C25 3.6(6) . . . . ?
C13 C14 C15 C16 -4.6(6) . . . . ?
C25 C14 C15 C16 177.3(4) . . . . ?
C13 C14 C15 C31 173.1(4) . . . . ?
C25 C14 C15 C31 -5.0(6) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C31 C15 C16 C17 -178.1(4) . . . . ?
C14 C15 C16 C37 177.4(4) . . . . ?
C31 C15 C16 C37 -0.2(6) . . . . ?
C11 C12 C17 C8 -4.7(6) . . . . ?
C13 C12 C17 C8 173.6(4) . . . . ?
C11 C12 C17 C16 175.5(4) . . . . ?
C13 C12 C17 C16 -6.2(6) . . . . ?
C15 C16 C17 C12 5.7(6) . . . . ?
C37 C16 C17 C12 -172.1(4) . . . . ?
C15 C16 C17 C8 -174.0(4) . . . . ?
C37 C16 C17 C8 8.1(7) . . . . ?
C10 C9 C8 C17 -1.7(8) . . . . ?
C18 C9 C8 C17 -178.3(5) . . . . ?
C10 C9 C8 C7A -165.3(6) . . . . ?
C18 C9 C8 C7A 18.1(8) . . . . ?
C12 C17 C8 C9 5.2(7) . . . . ?
C16 C17 C8 C9 -175.0(5) . . . . ?
C12 C17 C8 C7A 166.7(6) . . . . ?
C16 C17 C8 C7A -13.6(9) . . . . ?
C14 C13 C19 C24 -85.4(6) . . . . ?
C12 C13 C19 C24 95.9(5) . . . . ?
C14 C13 C19 C20 95.2(5) . . . . ?
C12 C13 C19 C20 -83.5(6) . . . . ?
C20 C19 C24 C23 0.0(8) . . . . ?
C13 C19 C24 C23 -179.4(5) . . . . ?
C19 C24 C23 C22 -1.7(8) . . . . ?
C24 C23 C22 C21 2.2(8) . . . . ?
C24 C23 C22 Cl1 -178.2(4) . . . . ?
C23 C22 C21 C20 -1.1(8) . . . . ?
Cl1 C22 C21 C20 179.3(4) . . . . ?
C22 C21 C20 C19 -0.6(8) . . . . ?
C24 C19 C20 C21 1.1(8) . . . . ?
C13 C19 C20 C21 -179.4(5) . . . . ?
C13 C14 C25 C30 -99.9(6) . . . . ?
C15 C14 C25 C30 78.2(6) . . . . ?
C13 C14 C25 C26 79.3(6) . . . . ?
C15 C14 C25 C26 -102.6(6) . . . . ?
C26 C25 C30 C29 0.7(9) . . . . ?
C14 C25 C30 C29 180.0(5) . . . . ?
C25 C30 C29 C28 -1.2(9) . . . . ?
C30 C29 C28 C27 1.5(10) . . . . ?
C30 C29 C28 Cl2 -178.8(5) . . . . ?
C29 C28 C27 C26 -1.4(11) . . . . ?
Cl2 C28 C27 C26 178.9(6) . . . . ?
C30 C25 C26 C27 -0.6(10) . . . . ?
C14 C25 C26 C27 -179.9(6) . . . . ?
C28 C27 C26 C25 1.0(12) . . . . ?
C16 C15 C31 C32 -108.2(5) . . . . ?
C14 C15 C31 C32 74.1(6) . . . . ?
C16 C15 C31 C36 75.1(6) . . . . ?
C14 C15 C31 C36 -102.6(5) . . . . ?
C32 C31 C36 C35 -0.4(7) . . . . ?
C15 C31 C36 C35 176.4(5) . . . . ?
C31 C36 C35 C34 0.7(8) . . . . ?
C36 C35 C34 C33 -1.3(8) . . . . ?
C36 C35 C34 Cl3 179.6(4) . . . . ?
C35 C34 C33 C32 1.7(8) . . . . ?
Cl3 C34 C33 C32 -179.2(4) . . . . ?
C36 C31 C32 C33 0.7(8) . . . . ?
C15 C31 C32 C33 -176.1(5) . . . . ?
C34 C33 C32 C31 -1.4(9) . . . . ?
C15 C16 C37 C38 80.2(5) . . . . ?
C17 C16 C37 C38 -101.9(5) . . . . ?
C15 C16 C37 C42 -96.1(5) . . . . ?
C17 C16 C37 C42 81.8(6) . . . . ?
C42 C37 C38 C39 -2.4(7) . . . . ?
C16 C37 C38 C39 -178.8(4) . . . . ?
C37 C38 C39 C40 2.1(8) . . . . ?
C38 C39 C40 C41 -1.2(9) . . . . ?
C38 C39 C40 Cl4 -179.7(4) . . . . ?
C39 C40 C41 C42 0.7(9) . . . . ?
Cl4 C40 C41 C42 179.1(5) . . . . ?
C40 C41 C42 C37 -1.0(9) . . . . ?
C38 C37 C42 C41 1.9(8) . . . . ?
C16 C37 C42 C41 178.3(5) . . . . ?
O2 C44 O3 C45 4(4) . . . . ?
C43 C44 O3 C45 178(3) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 176.5(9) . . . . ?
O1 C1 C2 C3 2.3(15) . . . . ?
O1 C1 C2 C7 -174.2(10) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -176.4(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C9 C8 C7A C6A 76.2(7) . . . . ?
C17 C8 C7A C6A -86.7(8) . . . . ?
C9 C8 C7A C2A -98.8(7) . . . . ?
C17 C8 C7A C2A 98.4(8) . . . . ?
C2A C7A C6A C5A 0.0 . . . . ?
C8 C7A C6A C5A -174.7(7) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C7A 0.0 . . . . ?
C4A C3A C2A C1A 178.2(15) . . . . ?
C6A C7A C2A C3A 0.0 . . . . ?
C8 C7A C2A C3A 175.1(7) . . . . ?
C6A C7A C2A C1A -177.9(17) . . . . ?
C8 C7A C2A C1A -2.8(18) . . . . ?
C3A C2A C1A O1A -170(2) . . . . ?
C7A C2A C1A O1A 8(3) . . . . ?
C44 O3 C45 C46 172(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C45^a H45B^a Cl1 0.97 2.81 3.43(4) 122.9 2_666 yes
C46^a H46B^a Cl1 0.96 2.91 3.61(5) 130.0 2_666 yes

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.062



