# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_b_a
_database_code_depnum_ccdc_archive 'CCDC 2126054'
loop_
_audit_author_name
_audit_author_address
sjtu-lijingjing
;Shanghai Key Laboratory for Molecular Engineering of Chiral Drugs, School of Pharmacy, Shanghai Jiao
China
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Cl O2'
_chemical_formula_sum            'C17 H17 Cl O2'
_chemical_formula_weight         288.75
_chemical_absolute_configuration ad
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.7413(4)
_cell_length_b                   12.7413(4)
_cell_length_c                   37.1305(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6027.8(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      65.74
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1318 before and 0.0893 after correction.
The Ratio of minimum to maximum transmission is 0.8290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            50566
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.783
_diffrn_reflns_theta_max         66.783
_diffrn_reflns_theta_min         3.668
_diffrn_ambient_temperature      173.0
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4551
_reflns_number_total             5332
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+2.2265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2100
_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, All O(H) groups
2. Restrained distances
 C2-C3 = C5-C6 = C6-C7
 1.37 with sigma of 0.02
 C2-C7
 1.38 with sigma of 0.02
 C3-C4 = C4-C5
 1.36 with sigma of 0.02
 C2-C6
 2.38 with sigma of 0.04
 C3-C5
 2.36 with sigma of 0.04
 C2-C4 = C4-C6 = C5-C7
 2.37 with sigma of 0.04
 C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C2
 with sigma of 0.02
 C2-C6 \\sim C2-C4 \\sim C6-C4 \\sim C5-C3 \\sim C5-C7 \\sim C7-C3
 with sigma of 0.04
 C2-C1 \\sim C2-C1A
 with sigma of 0.04
 C2-O1 \\sim C2-O1A
 with sigma of 0.02
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O1-C2 \\sim O1A-C2
 with sigma of 0.02
 O1A-C1A \\sim O1-C1
 with sigma of 0.02
3. Restrained planarity
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C25(H25), C26(H26), C8(H8), C9(H9)
8.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C10(H10A,H10B), C28(H28A,H28B), C11(H11A,H11B)
8.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C34(H34), C24(H24), C33(H33), C17(H17), C16(H16),
 C13(H13), C20(H20), C21(H21), C14(H14), C3(H3), C6(H6), C7(H7)
8.d Tetrahedral OH refined with riding coordinates:
 O4(H4), O2(H2)
8.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_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
Cl3 Cl 0.56790(17) 0.53106(16) 0.68099(6) 0.1214(7) Uani 1 1 d . U . . .
Cl2 Cl 0.0738(2) 0.8124(3) 0.51674(7) 0.1652(11) Uani 1 1 d . U . . .
O4 O 0.3634(3) 0.4759(3) 0.52325(9) 0.0809(10) Uani 1 1 d . U . . .
H4 H 0.388524 0.419009 0.530751 0.121 Uiso 1 1 calc R U . . .
C25 C 0.2589(4) 0.4865(4) 0.53560(12) 0.0686(12) Uani 1 1 d . U . . .
H25 H 0.246100 0.562085 0.541397 0.082 Uiso 1 1 calc R U . . .
C29 C 0.3235(4) 0.4455(4) 0.59813(12) 0.0709(12) Uani 1 1 d . U . . .
O2 O 0.5280(5) 0.6022(5) 0.52974(14) 0.148(3) Uani 1 1 d . U . . .
H2 H 0.462313 0.597550 0.528765 0.222 Uiso 1 1 calc R U . . .
O3 O 0.1017(6) 0.5591(5) 0.41749(15) 0.156(3) Uani 1 1 d . U . . .
C30 C 0.4176(5) 0.3909(4) 0.60112(14) 0.0795(13) Uani 1 1 d . U . . .
H30 H 0.430837 0.334795 0.584893 0.095 Uiso 1 1 calc R U . . .
C26 C 0.2413(4) 0.4214(5) 0.57008(14) 0.0810(14) Uani 1 1 d . U . . .
H26 H 0.171512 0.441496 0.580244 0.097 Uiso 1 1 calc R U . . .
C23 C 0.1854(4) 0.4547(5) 0.50564(14) 0.0793(14) Uani 1 1 d . U . . .
C31 C 0.4924(5) 0.4146(4) 0.62655(15) 0.0814(13) Uani 1 1 d . U . . .
H31 H 0.555216 0.374781 0.628379 0.098 Uiso 1 1 calc R U . . .
C34 C 0.3076(5) 0.5275(5) 0.62194(14) 0.0820(14) Uani 1 1 d . U . . .
H34 H 0.244333 0.566733 0.620766 0.098 Uiso 1 1 calc R U . . .
C24 C 0.1770(5) 0.5230(5) 0.47651(16) 0.0873(15) Uani 1 1 d . U . . .
H24 H 0.214225 0.587656 0.476690 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4735(5) 0.4980(4) 0.64931(16) 0.0838(14) Uani 1 1 d . U . . .
C33 C 0.3827(5) 0.5532(5) 0.64748(15) 0.0913(17) Uani 1 1 d . U . . .
H33 H 0.370469 0.609565 0.663710 0.110 Uiso 1 1 calc R U . . .
C17 C 0.3350(7) 0.7876(6) 0.57294(19) 0.113(2) Uani 1 1 d . U . . .
H17 H 0.354127 0.783757 0.597630 0.136 Uiso 1 1 calc R U . . .
C19 C 0.1147(7) 0.4972(7) 0.44728(19) 0.114(2) Uani 1 1 d . U . . .
C8 C 0.5572(7) 0.6637(6) 0.56017(18) 0.128(2) Uani 1 1 d . U . . .
H8 H 0.520568 0.634434 0.581767 0.154 Uiso 1 1 calc R U . . .
C22 C 0.1313(6) 0.3603(6) 0.50594(19) 0.105(2) Uani 1 1 d . U . . .
C27 C 0.2366(6) 0.3037(5) 0.56006(18) 0.108(2) Uani 1 1 d . U . . .
H27A H 0.300348 0.283891 0.546427 0.129 Uiso 1 1 calc R U . . .
H27B H 0.233966 0.260684 0.582253 0.129 Uiso 1 1 calc R U . . .
C16 C 0.2311(7) 0.7949(6) 0.56392(18) 0.113(2) Uani 1 1 d . U . . .
H16 H 0.178470 0.796319 0.582029 0.135 Uiso 1 1 calc R U . . .
C13 C 0.3797(8) 0.7930(7) 0.51039(19) 0.137(3) Uani 1 1 d . U . . .
H13 H 0.430844 0.793516 0.491763 0.165 Uiso 1 1 calc R U . . .
C12 C 0.4135(7) 0.7856(6) 0.54664(18) 0.124(3) Uani 1 1 d . U . . .
C15 C 0.2049(7) 0.8001(7) 0.5285(2) 0.122(3) Uani 1 1 d . U . . .
C9 C 0.5255(7) 0.7765(7) 0.55622(19) 0.129(3) Uani 1 1 d . U . . .
H9 H 0.534283 0.809968 0.580391 0.155 Uiso 1 1 calc R U . . .
C20 C 0.0606(7) 0.4016(7) 0.4473(3) 0.131(3) Uani 1 1 d . U . . .
H20 H 0.017950 0.382892 0.427329 0.157 Uiso 1 1 calc R U . . .
C10 C 0.5989(7) 0.8353(7) 0.5300(2) 0.143(3) Uani 1 1 d . U . . .
H10A H 0.573687 0.907938 0.526272 0.171 Uiso 1 1 calc R U . . .
H10B H 0.600737 0.799143 0.506443 0.171 Uiso 1 1 calc R U . . .
C21 C 0.0689(6) 0.3351(8) 0.4761(2) 0.128(3) Uani 1 1 d . U . . .
H21 H 0.031579 0.270582 0.475826 0.153 Uiso 1 1 calc R U . . .
C14 C 0.2789(8) 0.7993(8) 0.5016(2) 0.140(3) Uani 1 1 d . U . . .
H14 H 0.258257 0.803182 0.477039 0.168 Uiso 1 1 calc R U . . .
C28 C 0.1406(8) 0.2826(7) 0.5375(2) 0.136(3) Uani 1 1 d . U . . .
H28A H 0.077232 0.288081 0.552836 0.164 Uiso 1 1 calc R U . . .
H28B H 0.143989 0.210165 0.527937 0.164 Uiso 1 1 calc R U . . .
C11 C 0.7106(8) 0.8364(8) 0.5472(3) 0.158(3) Uani 1 1 d . U . . .
H11A H 0.761249 0.864325 0.529454 0.190 Uiso 1 1 calc R U . . .
H11B H 0.710301 0.884381 0.568217 0.190 Uiso 1 1 calc R U . . .
C18 C 0.1494(12) 0.6605(8) 0.4178(2) 0.177(5) Uani 1 1 d . U . . .
H18A H 0.134795 0.696406 0.395036 0.266 Uiso 1 1 calc R U . . .
H18B H 0.225463 0.653010 0.420879 0.266 Uiso 1 1 calc R U . . .
H18C H 0.120779 0.701771 0.437828 0.266 Uiso 1 1 calc R U . . .
C2 C 0.8163(8) 0.5308(9) 0.5788(2) 0.152(3) Uani 1 1 d D U . . .
C3 C 0.7105(7) 0.5500(7) 0.57514(18) 0.140(3) Uani 1 1 d D U . . .
H3 H 0.661422 0.495197 0.579242 0.168 Uiso 1 1 calc R U . . .
C4 C 0.6754(6) 0.6487(7) 0.56551(18) 0.129(2) Uani 1 1 d D U . . .
C5 C 0.7470(6) 0.7285(7) 0.5595(2) 0.141(3) Uani 1 1 d D U . . .
C6 C 0.8530(7) 0.7081(8) 0.5637(3) 0.158(3) Uani 1 1 d D U . . .
H6 H 0.902234 0.763043 0.559992 0.189 Uiso 1 1 calc R U . . .
C7 C 0.8885(8) 0.6103(9) 0.5730(3) 0.159(3) Uani 1 1 d D U . . .
H7 H 0.961585 0.597211 0.575541 0.191 Uiso 1 1 calc R U . . .
O1 O 0.8824(17) 0.4386(14) 0.5899(6) 0.158(6) Uani 0.431(17) 1 d D U P A 1
C1 C 0.825(2) 0.347(2) 0.6019(5) 0.142(8) Uani 0.431(17) 1 d D U P A 1
H1A H 0.784645 0.317975 0.581711 0.214 Uiso 0.431(17) 1 calc R U P A 1
H1B H 0.777239 0.366430 0.621393 0.214 Uiso 0.431(17) 1 calc R U P A 1
H1C H 0.874690 0.293720 0.610583 0.214 Uiso 0.431(17) 1 calc R U P A 1
O1A O 0.8244(9) 0.4265(12) 0.5851(4) 0.140(4) Uani 0.569(17) 1 d D U P A 2
C1A C 0.9337(16) 0.405(3) 0.5890(9) 0.177(12) Uani 0.569(17) 1 d D U P A 2
H1AA H 0.969300 0.417375 0.565986 0.265 Uiso 0.569(17) 1 calc R U P A 2
H1AB H 0.943496 0.332119 0.596373 0.265 Uiso 0.569(17) 1 calc R U P A 2
H1AC H 0.963332 0.451931 0.607373 0.265 Uiso 0.569(17) 1 calc R U P A 2


_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
Cl3 C32 1.734(6) . ?
Cl2 C15 1.733(10) . ?
O4 H4 0.8400 . ?
O4 C25 1.414(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.542(7) . ?
C25 C23 1.509(7) . ?
C29 C30 1.391(8) . ?
C29 C26 1.508(8) . ?
C29 C34 1.383(7) . ?
O2 H2 0.8400 . ?
O2 C8 1.424(7) . ?
O3 C19 1.368(10) . ?
O3 C18 1.429(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(8) . ?
C26 H26 1.0000 . ?
C26 C27 1.546(9) . ?
C23 C24 1.393(9) . ?
C23 C22 1.387(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(8) . ?
C24 H24 0.9500 . ?
C24 C19 1.385(8) . ?
C32 C33 1.356(9) . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.368(12) . ?
C17 C12 1.399(8) . ?
C19 C20 1.399(13) . ?
C8 H8 1.0000 . ?
C8 C9 1.501(14) . ?
C8 C4 1.530(13) . ?
C22 C21 1.402(10) . ?
C22 C28 1.539(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.506(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.359(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.417(12) . ?
C13 C14 1.328(14) . ?
C12 C9 1.475(13) . ?
C15 C14 1.374(10) . ?
C9 H9 1.0000 . ?
C9 C10 1.543(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.559(15) . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C5 1.520(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 C3 1.377(11) . ?
C2 C7 1.385(10) . ?
C2 O1 1.50(2) . ?
C2 O1A 1.353(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(11) . ?
C4 C5 1.384(8) . ?
C5 C6 1.385(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(11) . ?
C7 H7 0.9500 . ?
O1 C1 1.45(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1A C1A 1.43(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 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
C25 O4 H4 109.5 . . ?
O4 C25 H25 108.4 . . ?
O4 C25 C26 110.8(5) . . ?
O4 C25 C23 108.6(4) . . ?
C26 C25 H25 108.4 . . ?
C23 C25 H25 108.4 . . ?
C23 C25 C26 112.1(4) . . ?
C30 C29 C26 123.5(5) . . ?
C34 C29 C30 116.9(5) . . ?
C34 C29 C26 119.6(5) . . ?
C8 O2 H2 109.5 . . ?
C19 O3 C18 117.6(6) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.9(5) . . ?
C31 C30 H30 118.6 . . ?
C25 C26 H26 107.7 . . ?
C25 C26 C27 109.1(4) . . ?
C29 C26 C25 111.3(4) . . ?
C29 C26 H26 107.7 . . ?
C29 C26 C27 113.0(5) . . ?
C27 C26 H26 107.7 . . ?
C24 C23 C25 116.9(5) . . ?
C22 C23 C25 122.4(6) . . ?
C22 C23 C24 120.7(6) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(5) . . ?
C32 C31 H31 121.0 . . ?
C29 C34 H34 119.5 . . ?
C29 C34 C33 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C23 C24 H24 119.9 . . ?
C19 C24 C23 120.3(7) . . ?
C19 C24 H24 119.9 . . ?
C31 C32 Cl3 118.8(4) . . ?
C33 C32 Cl3 120.0(4) . . ?
C33 C32 C31 121.2(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C12 121.5(8) . . ?
C12 C17 H17 119.2 . . ?
O3 C19 C24 124.5(8) . . ?
O3 C19 C20 116.3(7) . . ?
C24 C19 C20 119.3(8) . . ?
O2 C8 H8 108.0 . . ?
O2 C8 C9 112.3(8) . . ?
O2 C8 C4 106.9(6) . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C4 113.4(5) . . ?
C4 C8 H8 108.0 . . ?
C23 C22 C21 118.3(8) . . ?
C23 C22 C28 121.7(6) . . ?
C21 C22 C28 119.9(7) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 109.8(7) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 H16 120.7 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C14 C13 C12 122.1(7) . . ?
C17 C12 C13 116.4(9) . . ?
C17 C12 C9 121.7(7) . . ?
C13 C12 C9 121.9(6) . . ?
C16 C15 Cl2 119.0(6) . . ?
C16 C15 C14 122.3(9) . . ?
C14 C15 Cl2 118.6(8) . . ?
C8 C9 H9 106.9 . . ?
C8 C9 C10 111.3(7) . . ?
C12 C9 C8 111.1(5) . . ?
C12 C9 H9 106.9 . . ?
C12 C9 C10 113.3(8) . . ?
C10 C9 H9 106.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 H20 119.9 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C9 C10 C11 107.4(8) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.3 . . ?
C13 C14 C15 119.0(9) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C22 C28 H28A 109.3 . . ?
C22 C28 H28B 109.3 . . ?
C27 C28 C22 111.8(5) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C5 C11 C10 113.1(6) . . ?
C5 C11 H11A 109.0 . . ?
C5 C11 H11B 109.0 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C2 C7 120.3(10) . . ?
C3 C2 O1 135.6(11) . . ?
C7 C2 O1 104.0(11) . . ?
O1A C2 C3 105.4(9) . . ?
O1A C2 C7 134.0(11) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C8 117.7(6) . . ?
C3 C4 C5 119.8(8) . . ?
C5 C4 C8 122.4(9) . . ?
C4 C5 C11 120.7(8) . . ?
C4 C5 C6 119.1(9) . . ?
C6 C5 C11 120.1(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(8) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 119.0(10) . . ?
C6 C7 H7 120.5 . . ?
C1 O1 C2 116(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 O1A C1A 106.1(17) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
Cl3 C32 C33 C34 179.4(5) . . . . ?
Cl2 C15 C14 C13 178.0(7) . . . . ?
O4 C25 C26 C29 51.8(6) . . . . ?
O4 C25 C26 C27 -73.6(6) . . . . ?
O4 C25 C23 C24 -71.8(6) . . . . ?
O4 C25 C23 C22 105.7(6) . . . . ?
C25 C26 C27 C28 -66.2(7) . . . . ?
C25 C23 C24 C19 177.2(5) . . . . ?
C25 C23 C22 C21 -176.8(6) . . . . ?
C25 C23 C22 C28 1.6(11) . . . . ?
C29 C30 C31 C32 -1.7(8) . . . . ?
C29 C26 C27 C28 169.4(5) . . . . ?
C29 C34 C33 C32 0.3(10) . . . . ?
O2 C8 C9 C12 51.6(7) . . . . ?
O2 C8 C9 C10 -75.8(8) . . . . ?
O2 C8 C4 C3 -65.9(8) . . . . ?
O2 C8 C4 C5 111.1(7) . . . . ?
O3 C19 C20 C21 -179.8(8) . . . . ?
C30 C29 C26 C25 -90.7(6) . . . . ?
C30 C29 C26 C27 32.5(7) . . . . ?
C30 C29 C34 C33 0.0(8) . . . . ?
C30 C31 C32 Cl3 -178.7(4) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C26 C25 C23 C24 165.5(5) . . . . ?
C26 C25 C23 C22 -17.0(8) . . . . ?
C26 C29 C30 C31 179.1(5) . . . . ?
C26 C29 C34 C33 -178.5(5) . . . . ?
C26 C27 C28 C22 49.9(9) . . . . ?
C23 C25 C26 C29 173.4(5) . . . . ?
C23 C25 C26 C27 48.0(7) . . . . ?
C23 C24 C19 O3 -179.9(6) . . . . ?
C23 C24 C19 C20 -0.2(10) . . . . ?
C23 C22 C21 C20 -0.3(13) . . . . ?
C23 C22 C28 C27 -18.4(12) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C34 C29 C30 C31 0.8(8) . . . . ?
C34 C29 C26 C25 87.6(6) . . . . ?
C34 C29 C26 C27 -149.2(5) . . . . ?
C24 C23 C22 C21 0.6(10) . . . . ?
C24 C23 C22 C28 179.0(7) . . . . ?
C24 C19 C20 C21 0.4(12) . . . . ?
C17 C16 C15 Cl2 -178.5(6) . . . . ?
C17 C16 C15 C14 -0.7(13) . . . . ?
C17 C12 C9 C8 86.6(8) . . . . ?
C17 C12 C9 C10 -147.2(7) . . . . ?
C19 C20 C21 C22 -0.2(14) . . . . ?
C8 C9 C10 C11 -64.3(8) . . . . ?
C8 C4 C5 C11 0.4(10) . . . . ?
C8 C4 C5 C6 -177.8(6) . . . . ?
C22 C23 C24 C19 -0.4(9) . . . . ?
C16 C17 C12 C13 0.8(11) . . . . ?
C16 C17 C12 C9 -179.3(7) . . . . ?
C16 C15 C14 C13 0.1(14) . . . . ?
C13 C12 C9 C8 -93.5(9) . . . . ?
C13 C12 C9 C10 32.7(10) . . . . ?
C12 C17 C16 C15 0.1(12) . . . . ?
C12 C13 C14 C15 0.9(14) . . . . ?
C12 C9 C10 C11 169.6(6) . . . . ?
C9 C8 C4 C3 169.8(5) . . . . ?
C9 C8 C4 C5 -13.2(8) . . . . ?
C9 C10 C11 C5 50.4(9) . . . . ?
C10 C11 C5 C4 -20.2(10) . . . . ?
C10 C11 C5 C6 158.0(7) . . . . ?
C21 C22 C28 C27 159.9(8) . . . . ?
C14 C13 C12 C17 -1.3(13) . . . . ?
C14 C13 C12 C9 178.7(8) . . . . ?
C28 C22 C21 C20 -178.8(9) . . . . ?
C11 C5 C6 C7 -177.0(8) . . . . ?
C18 O3 C19 C24 -4.9(12) . . . . ?
C18 O3 C19 C20 175.3(9) . . . . ?
C2 C3 C4 C8 177.2(6) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C2 C7 C6 0.1(13) . . . . ?
C3 C2 O1 C1 -4(3) . . . . ?
C3 C2 O1A C1A -179.9(18) . . . . ?
C3 C4 C5 C11 177.3(7) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C4 C8 C9 C12 172.9(5) . . . . ?
C4 C8 C9 C10 45.6(8) . . . . ?
C4 C5 C6 C7 1.2(12) . . . . ?
C5 C6 C7 C2 -0.8(14) . . . . ?
C7 C2 C3 C4 0.2(10) . . . . ?
C7 C2 O1 C1 173.0(15) . . . . ?
C7 C2 O1A C1A 6(2) . . . . ?
O1 C2 C3 C4 177.1(14) . . . . ?
O1 C2 C7 C6 -177.7(12) . . . . ?
O1A C2 C3 C4 -174.6(8) . . . . ?
O1A C2 C7 C6 173.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
