# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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 
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data_20181127b_0m
_database_code_depnum_ccdc_archive 'CCDC 1936028'
loop_
_audit_author_name
_audit_author_address
'Qi Li'
;Zhejiang University
China
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C2 H2 Cl6), C83 H78 O12'
_chemical_formula_sum            'C86 H81 Cl9 O12'
_chemical_formula_weight         1625.55
_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 0.0148 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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      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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.7768(15)
_cell_length_b                   21.9422(14)
_cell_length_c                   14.8133(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.915(4)
_cell_angle_gamma                90
_cell_volume                     8281.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7722
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.349
_cell_measurement_theta_min      3.019
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1106 before and 0.0731 after correction. The Ratio of minimum to maximum transmission is 0.7712. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38266
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.006
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4813
_reflns_number_total             7813
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.129
_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)+(0.1567P)²+20.6754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2959
_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
 Cl5-C44 = Cl7-C44 = Cl6-C44 = Cl8-C44 = Cl4-C44
 1.8 with sigma of 0.02
 Cl8-Cl4
 2.8 with sigma of 0.02
 Cl6-Cl5 \\sim Cl5-Cl4
 with sigma of 0.02
 Cl7-Cl8 \\sim Cl8-Cl4
 with sigma of 0.02
 Cl4-Cl8 \\sim Cl8-Cl5
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl4 \\sim Cl5 \\sim Cl6 \\sim Cl7 \\sim Cl8: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(Cl8)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C43(0.5) H43(0.5) Cl5(0.5) Cl6(0.5)
 Cl7(0.5) Cl8(0.5) H44(0.5) H44A(0.5) H1A(0.5) H1B(0.5)
5.a Ternary CH refined with riding coordinates:
 C43(H43), C44(H44), C44(H44A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C15(H15), C22(H22), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
Cl1 Cl 0.61530(17) 0.3356(2) 0.1913(5) 0.150(2) Uani 0.5 1 d . . . . .
Cl2 Cl 0.53673(17) 0.24631(16) 0.1319(3) 0.1039(12) Uani 0.5 1 d . . . . .
Cl3 Cl 0.5436(3) 0.3193(2) 0.2913(3) 0.176(3) Uani 0.5 1 d . . . . .
C43 C 0.5557(6) 0.3161(6) 0.1814(9) 0.086(4) Uani 0.5 1 d . . . . .
H43 H 0.532221 0.346907 0.139322 0.104 Uiso 0.5 1 calc R . . . .
Cl4 Cl 0.90121(11) 0.52002(12) 0.4473(3) 0.1867(15) Uani 1 1 d D U . . .
Cl5 Cl 0.8224(3) 0.4327(2) 0.3732(5) 0.164(3) Uani 0.5 1 d D U . A 2
Cl6 Cl 0.8160(3) 0.4879(3) 0.5343(7) 0.174(3) Uani 0.5 1 d D U . A 2
Cl7 Cl 0.80766(19) 0.4627(4) 0.4328(7) 0.159(3) Uani 0.5 1 d D U . A 1
Cl8 Cl 0.8705(4) 0.5106(3) 0.5927(6) 0.226(4) Uani 0.5 1 d D U . A 1
C44 C 0.8665(3) 0.4668(4) 0.4828(6) 0.113(3) Uani 1 1 d D U . . .
H44 H 0.884320 0.426286 0.495360 0.136 Uiso 0.5 1 calc R . . A 1
H44A H 0.890247 0.435246 0.522371 0.136 Uiso 0.5 1 calc R . . A 2
O1 O 0.59436(12) 0.11776(17) 0.2487(2) 0.0561(9) Uani 1 1 d . . . . .
O2 O 0.53190(13) 0.17167(18) 0.5614(2) 0.0663(11) Uani 1 1 d . . . . .
O3 O 0.69034(11) 0.29875(14) 0.4874(2) 0.0500(8) Uani 1 1 d . . . . .
O4 O 0.50794(10) 0.40282(13) 0.5166(2) 0.0397(7) Uani 1 1 d . . . . .
O5 O 0.60796(9) 0.48111(13) 0.29001(17) 0.0347(6) Uani 1 1 d . . . . .
O6 O 0.74596(10) 0.62331(13) 0.30219(19) 0.0385(7) Uani 1 1 d . . . . .
C1 C 0.500000 0.0682(3) 0.250000 0.0429(14) Uani 1 2 d S T P . .
H1A H 0.523257 0.041684 0.226585 0.051 Uiso 0.5 1 calc R . . . .
H1B H 0.476744 0.041683 0.273417 0.051 Uiso 0.5 1 calc R . . . .
C2 C 0.53308(15) 0.10696(18) 0.3310(3) 0.0384(9) Uani 1 1 d . . . . .
C3 C 0.57996(15) 0.1326(2) 0.3271(3) 0.0396(10) Uani 1 1 d . . . . .
C4 C 0.60948(15) 0.16958(19) 0.3997(3) 0.0390(10) Uani 1 1 d . . . . .
H4 H 0.641446 0.186425 0.395832 0.047 Uiso 1 1 calc R . . . .
C5 C 0.59314(15) 0.18250(18) 0.4782(3) 0.0356(9) Uani 1 1 d . . . . .
C6 C 0.54615(17) 0.1572(2) 0.4819(3) 0.0464(11) Uani 1 1 d . . . . .
C7 C 0.51715(17) 0.1195(2) 0.4094(3) 0.0459(11) Uani 1 1 d . . . . .
H7 H 0.485605 0.101788 0.413871 0.055 Uiso 1 1 calc R . . . .
C8 C 0.6437(2) 0.1415(3) 0.2439(4) 0.0790(19) Uani 1 1 d . . . . .
H8A H 0.648931 0.129112 0.183900 0.119 Uiso 1 1 calc GR . . . .
H8B H 0.672362 0.125369 0.297010 0.119 Uiso 1 1 calc GR . . . .
H8C H 0.643389 0.186059 0.247638 0.119 Uiso 1 1 calc GR . . . .
C9 C 0.4836(3) 0.1479(6) 0.5668(6) 0.160(5) Uani 1 1 d . . . . .
H9A H 0.454882 0.162690 0.512689 0.240 Uiso 1 1 calc GR . . . .
H9B H 0.478017 0.161409 0.625973 0.240 Uiso 1 1 calc GR . . . .
H9C H 0.484696 0.103311 0.565396 0.240 Uiso 1 1 calc GR . . . .
C10 C 0.62585(16) 0.22421(19) 0.5557(3) 0.0381(9) Uani 1 1 d . . . . .
H10A H 0.618831 0.214894 0.616059 0.046 Uiso 1 1 calc R . . . .
H10B H 0.663568 0.216776 0.564979 0.046 Uiso 1 1 calc R . . . .
C11 C 0.61324(15) 0.29056(18) 0.5303(3) 0.0344(9) Uani 1 1 d . . . . .
C12 C 0.64552(14) 0.32684(19) 0.4950(3) 0.0351(9) Uani 1 1 d . . . . .
C13 C 0.63170(14) 0.38635(18) 0.4687(3) 0.0349(9) Uani 1 1 d . . . . .
H13 H 0.654086 0.410415 0.444241 0.042 Uiso 1 1 calc R . . . .
C14 C 0.58603(14) 0.41184(18) 0.4770(2) 0.0300(8) Uani 1 1 d . . . . .
C15 C 0.56743(14) 0.31584(18) 0.5389(3) 0.0339(9) Uani 1 1 d . . . . .
H15 H 0.545062 0.291789 0.563362 0.041 Uiso 1 1 calc R . . . .
C16 C 0.55369(14) 0.37595(18) 0.5121(3) 0.0314(8) Uani 1 1 d . . . . .
C17 C 0.72208(19) 0.3322(3) 0.4448(4) 0.0660(16) Uani 1 1 d . . . . .
H17A H 0.701576 0.343089 0.379787 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.752303 0.307419 0.443588 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.734426 0.369445 0.481447 0.099 Uiso 1 1 calc GR . . . .
C18 C 0.47587(19) 0.3687(2) 0.5595(4) 0.0622(14) Uani 1 1 d . . . . .
H18A H 0.465461 0.330262 0.525044 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.444454 0.392323 0.557126 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.495688 0.359960 0.625716 0.093 Uiso 1 1 calc GR . . . .
C19 C 0.57048(15) 0.47710(18) 0.4454(2) 0.0317(8) Uani 1 1 d . . . . .
H19A H 0.552949 0.495772 0.488494 0.038 Uiso 1 1 calc R . . . .
H19B H 0.602474 0.501099 0.449968 0.038 Uiso 1 1 calc R . . . .
C20 C 0.53373(14) 0.47978(17) 0.3439(2) 0.0287(8) Uani 1 1 d . . . . .
C21 C 0.55393(14) 0.48051(17) 0.2676(3) 0.0293(8) Uani 1 1 d . . . . .
C22 C 0.52021(14) 0.48067(17) 0.1749(2) 0.0305(8) Uani 1 1 d . . . . .
H22 H 0.534494 0.481408 0.123604 0.037 Uiso 1 1 calc R . . . .
C23 C 0.62992(14) 0.50038(19) 0.2186(3) 0.0347(9) Uani 1 1 d . . . . .
H23A H 0.616096 0.540946 0.193917 0.042 Uiso 1 1 calc R . . . .
H23B H 0.621137 0.471038 0.165283 0.042 Uiso 1 1 calc R . . . .
C24 C 0.68926(15) 0.50329(19) 0.2656(3) 0.0369(9) Uani 1 1 d . . . . .
H24A H 0.703300 0.461346 0.278137 0.044 Uiso 1 1 calc R . . . .
H24B H 0.696817 0.524586 0.327227 0.044 Uiso 1 1 calc R . . . .
C25 C 0.71707(16) 0.53644(19) 0.2038(3) 0.0375(9) Uani 1 1 d . . . . .
H25A H 0.754422 0.524028 0.223964 0.045 Uiso 1 1 calc R . . . .
H25B H 0.701252 0.523409 0.137140 0.045 Uiso 1 1 calc R . . . .
C26 C 0.71418(15) 0.60505(18) 0.2085(3) 0.0360(9) Uani 1 1 d . . . . .
H26A H 0.727617 0.623831 0.159816 0.043 Uiso 1 1 calc R . . . .
H26B H 0.677389 0.618254 0.196994 0.043 Uiso 1 1 calc R . . . .
C27 C 0.75221(15) 0.68442(18) 0.3208(3) 0.0357(9) Uani 1 1 d . . . . .
C28 C 0.78625(15) 0.70022(19) 0.4100(3) 0.0369(9) Uani 1 1 d . . . . .
C29 C 0.81298(16) 0.6558(2) 0.4777(3) 0.0435(10) Uani 1 1 d . . . . .
H29 H 0.807172 0.613710 0.462997 0.052 Uiso 1 1 calc R . . . .
C30 C 0.84713(19) 0.6729(2) 0.5641(3) 0.0548(12) Uani 1 1 d . . . . .
H30 H 0.865355 0.642663 0.607800 0.066 Uiso 1 1 calc R . . . .
C31 C 0.85535(18) 0.7367(2) 0.5886(3) 0.0501(12) Uani 1 1 d . . . . .
C32 C 0.8898(2) 0.7550(3) 0.6775(3) 0.0617(14) Uani 1 1 d . . . . .
H32 H 0.908203 0.725388 0.722246 0.074 Uiso 1 1 calc R . . . .
C33 C 0.8965(2) 0.8168(3) 0.6988(4) 0.0627(15) Uani 1 1 d . . . . .
H33 H 0.919732 0.828947 0.758489 0.075 Uiso 1 1 calc R . . . .
C34 C 0.8706(2) 0.8605(3) 0.6363(4) 0.0574(14) Uani 1 1 d . . . . .
H34 H 0.875667 0.902280 0.653425 0.069 Uiso 1 1 calc R . . . .
C35 C 0.83657(18) 0.8443(2) 0.5471(3) 0.0501(12) Uani 1 1 d . . . . .
C36 C 0.8088(2) 0.8885(2) 0.4794(4) 0.0577(13) Uani 1 1 d . . . . .
H36 H 0.813085 0.930497 0.495291 0.069 Uiso 1 1 calc R . . . .
C37 C 0.7772(2) 0.8721(2) 0.3947(4) 0.0546(12) Uani 1 1 d . . . . .
H37 H 0.759791 0.902690 0.350783 0.066 Uiso 1 1 calc R . . . .
C38 C 0.76870(17) 0.8085(2) 0.3683(3) 0.0449(10) Uani 1 1 d . . . . .
C39 C 0.73553(18) 0.7904(2) 0.2797(3) 0.0493(11) Uani 1 1 d . . . . .
H39 H 0.718239 0.820475 0.234719 0.059 Uiso 1 1 calc R . . . .
C40 C 0.72752(17) 0.7291(2) 0.2565(3) 0.0434(10) Uani 1 1 d . . . . .
H40 H 0.704851 0.717664 0.195912 0.052 Uiso 1 1 calc R . . . .
C41 C 0.79437(15) 0.7635(2) 0.4333(3) 0.0391(10) Uani 1 1 d . . . . .
C42 C 0.82894(16) 0.7808(2) 0.5230(3) 0.0436(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C43 1.615(15) . ?
Cl2 C43 1.707(14) . ?
Cl3 Cl3 2.276(16) 2_655 ?
Cl3 C43 1.757(15) . ?
C43 H43 1.0000 . ?
Cl4 C44 1.674(8) . ?
Cl5 C44 1.847(9) . ?
Cl6 C44 1.806(10) . ?
Cl7 C44 1.523(8) . ?
Cl8 C44 1.866(11) . ?
C44 H44 1.0000 . ?
C44 H44A 1.0000 . ?
O1 C3 1.370(5) . ?
O1 C8 1.442(6) . ?
O2 C6 1.381(5) . ?
O2 C9 1.418(7) . ?
O3 C12 1.384(4) . ?
O3 C17 1.410(5) . ?
O4 C16 1.379(4) . ?
O4 C18 1.428(5) . ?
O5 C21 1.381(4) . ?
O5 C23 1.423(4) . ?
O6 C26 1.443(5) . ?
O6 C27 1.369(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(5) 2_655 ?
C1 C2 1.514(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.383(6) . ?
C3 C4 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(6) . ?
C5 C6 1.391(6) . ?
C5 C10 1.518(6) . ?
C6 C7 1.389(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(6) . ?
C11 C12 1.391(5) . ?
C11 C15 1.387(5) . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 C16 1.385(5) . ?
C14 C19 1.524(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(5) . ?
C20 C21 1.395(5) . ?
C20 C22 1.384(5) 2_655 ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.529(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.398(6) . ?
C27 C40 1.385(6) . ?
C28 C29 1.424(6) . ?
C28 C41 1.431(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.446(7) . ?
C31 C32 1.415(7) . ?
C31 C42 1.399(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.364(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(7) . ?
C35 C36 1.428(7) . ?
C35 C42 1.436(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.329(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.448(6) . ?
C38 C39 1.398(6) . ?
C38 C41 1.402(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.419(6) . ?

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
C43 Cl3 Cl3 87.3(5) . 2_655 ?
Cl1 C43 Cl2 115.6(9) . . ?
Cl1 C43 Cl3 111.4(8) . . ?
Cl1 C43 H43 106.9 . . ?
Cl2 C43 Cl3 108.5(8) . . ?
Cl2 C43 H43 106.9 . . ?
Cl3 C43 H43 106.9 . . ?
Cl4 C44 Cl5 105.8(5) . . ?
Cl4 C44 Cl6 121.0(5) . . ?
Cl4 C44 Cl8 91.6(5) . . ?
Cl4 C44 H44 113.6 . . ?
Cl4 C44 H44A 110.7 . . ?
Cl5 C44 H44A 110.7 . . ?
Cl6 C44 Cl5 96.7(5) . . ?
Cl6 C44 H44A 110.7 . . ?
Cl7 C44 Cl4 118.7(5) . . ?
Cl7 C44 Cl8 103.2(6) . . ?
Cl7 C44 H44 113.6 . . ?
Cl8 C44 H44 113.6 . . ?
C3 O1 C8 117.2(4) . . ?
C6 O2 C9 117.3(4) . . ?
C12 O3 C17 117.5(3) . . ?
C16 O4 C18 117.5(3) . . ?
C21 O5 C23 117.8(3) . . ?
C27 O6 C26 117.7(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 2_655 . ?
C2 C1 H1B 109.3 2_655 . ?
C2 C1 H1B 109.3 . . ?
C2 C1 C2 111.7(5) 2_655 . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 121.4(3) . . ?
C7 C2 C3 118.0(4) . . ?
O1 C3 C2 115.6(4) . . ?
O1 C3 C4 123.7(4) . . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C10 119.9(3) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C10 122.0(4) . . ?
O2 C6 C5 115.6(4) . . ?
O2 C6 C7 124.1(4) . . ?
C7 C6 C5 120.3(4) . . ?
C2 C7 C6 121.6(4) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.4 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C5 111.0(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C12 C11 C10 121.8(3) . . ?
C15 C11 C10 119.8(3) . . ?
C15 C11 C12 118.4(4) . . ?
O3 C12 C11 115.5(3) . . ?
C13 C12 O3 124.2(3) . . ?
C13 C12 C11 120.3(3) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C16 118.4(4) . . ?
C13 C14 C19 121.2(3) . . ?
C16 C14 C19 120.4(3) . . ?
C11 C15 H15 119.5 . . ?
C11 C15 C16 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
O4 C16 C14 116.2(3) . . ?
O4 C16 C15 123.5(3) . . ?
C14 C16 C15 120.3(3) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.3 . . ?
C14 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C14 111.8(3) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C21 C20 C19 120.4(3) . . ?
C22 C20 C19 121.1(3) 2_655 . ?
C22 C20 C21 118.5(3) 2_655 . ?
O5 C21 C20 116.4(3) . . ?
O5 C21 C22 123.4(3) . . ?
C22 C21 C20 120.3(3) . . ?
C20 C22 C21 121.2(3) 2_655 . ?
C20 C22 H22 119.4 2_655 . ?
C21 C22 H22 119.4 . . ?
O5 C23 H23A 110.4 . . ?
O5 C23 H23B 110.4 . . ?
O5 C23 C24 106.5(3) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 112.2(3) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.9(3) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O6 C26 C25 107.3(3) . . ?
O6 C26 H26A 110.3 . . ?
O6 C26 H26B 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
O6 C27 C28 115.9(4) . . ?
O6 C27 C40 123.5(4) . . ?
C40 C27 C28 120.6(4) . . ?
C27 C28 C29 122.4(4) . . ?
C27 C28 C41 118.3(4) . . ?
C29 C28 C41 119.3(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.9(5) . . ?
C42 C31 C30 119.4(4) . . ?
C42 C31 C32 119.7(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 122.5(5) . . ?
C34 C35 C42 118.8(5) . . ?
C36 C35 C42 118.7(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 121.9(4) . . ?
C39 C38 C41 118.7(4) . . ?
C41 C38 C37 119.4(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C27 C40 C39 120.7(4) . . ?
C27 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C38 C41 C28 120.8(4) . . ?
C38 C41 C42 119.7(4) . . ?
C42 C41 C28 119.5(4) . . ?
C31 C42 C35 119.7(4) . . ?
C31 C42 C41 120.6(4) . . ?
C41 C42 C35 119.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
