# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180521b
_database_code_depnum_ccdc_archive 'CCDC 2015069'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39.50 H29 Cl3 F2 O4'
_chemical_formula_weight         711.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   26.700(3)
_cell_length_b                   12.7540(11)
_cell_length_c                   21.4101(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.102(3)
_cell_angle_gamma                90.00
_cell_volume                     7154.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1123
_cell_measurement_theta_min      2.709
_cell_measurement_theta_max      18.081

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17670
_diffrn_reflns_av_R_equivalents  0.1409
_diffrn_reflns_av_sigmaI/netI    0.1955
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6272
_reflns_number_gt                1769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0981P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6272
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2984
_refine_ls_R_factor_gt           0.1318
_refine_ls_wR_factor_ref         0.3225
_refine_ls_wR_factor_gt          0.2738
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.13901(18) 0.2837(4) 0.3611(2) 0.1887(18) Uani 1 1 d . . .
Cl2 Cl 0.11006(19) 0.1612(5) 0.4558(2) 0.229(2) Uani 1 1 d . . .
Cl3 Cl 0.0000 0.3172(13) 0.2500 0.430(10) Uani 1 2 d S . .
Cl4 Cl 0.0330(6) 0.3030(13) 0.1339(11) 0.338(8) Uani 0.50 1 d P . .
F1 F 0.3076(3) 0.7774(5) 0.4528(3) 0.129(2) Uani 1 1 d . . .
F2 F 0.0654(2) 0.5517(5) 0.1631(3) 0.116(2) Uani 1 1 d . . .
O1 O 0.2611(2) 0.3969(5) 0.4539(3) 0.094(2) Uani 1 1 d . . .
O2 O 0.2005(2) 0.5639(5) 0.0357(3) 0.0875(19) Uani 1 1 d . . .
H3 H 0.2201 0.5702 0.0109 0.131 Uiso 1 1 calc R . .
O3 O 0.4532(3) 0.0821(8) 0.0700(4) 0.152(3) Uani 1 1 d . . .
O4 O 0.5451(3) 0.4503(7) 0.4418(4) 0.132(3) Uani 1 1 d . . .
C1 C 0.3109(3) 0.4427(6) 0.2804(3) 0.055(2) Uani 1 1 d . . .
C2 C 0.2948(3) 0.3398(6) 0.3045(4) 0.052(2) Uani 1 1 d . . .
C3 C 0.3114(3) 0.2626(7) 0.2643(4) 0.060(2) Uani 1 1 d . . .
H3A H 0.2978 0.1955 0.2583 0.072 Uiso 1 1 calc R . .
C4 C 0.3487(3) 0.2984(7) 0.2367(4) 0.065(2) Uani 1 1 d . . .
C5 C 0.3608(3) 0.4141(7) 0.2551(4) 0.058(2) Uani 1 1 d . . .
C6 C 0.3587(3) 0.4779(6) 0.1931(4) 0.059(2) Uani 1 1 d . . .
H6A H 0.3760 0.5447 0.2017 0.071 Uiso 1 1 calc R . .
H6B H 0.3738 0.4392 0.1624 0.071 Uiso 1 1 calc R . .
C7 C 0.3025(3) 0.4927(6) 0.1701(4) 0.053(2) Uani 1 1 d . . .
C8 C 0.2748(3) 0.4750(6) 0.2160(3) 0.052(2) Uani 1 1 d . . .
C9 C 0.2792(3) 0.3257(7) 0.3588(4) 0.066(2) Uani 1 1 d . . .
H9 H 0.2697 0.2588 0.3692 0.079 Uiso 1 1 calc R . .
C10 C 0.2764(3) 0.4119(7) 0.4030(4) 0.065(2) Uani 1 1 d . . .
C11 C 0.2951(3) 0.5159(7) 0.3868(4) 0.061(2) Uani 1 1 d . . .
C12 C 0.3111(3) 0.5322(7) 0.3288(4) 0.056(2) Uani 1 1 d . . .
C13 C 0.3265(3) 0.6318(8) 0.3157(4) 0.069(2) Uani 1 1 d . . .
H13 H 0.3378 0.6437 0.2779 0.083 Uiso 1 1 calc R . .
C14 C 0.3256(3) 0.7134(8) 0.3569(5) 0.082(3) Uani 1 1 d . . .
H14 H 0.3359 0.7802 0.3475 0.099 Uiso 1 1 calc R . .
C15 C 0.3087(4) 0.6935(9) 0.4131(5) 0.080(3) Uani 1 1 d . . .
C16 C 0.2932(3) 0.5979(9) 0.4288(4) 0.072(3) Uani 1 1 d . . .
H16 H 0.2817 0.5874 0.4666 0.086 Uiso 1 1 calc R . .
C17 C 0.2785(3) 0.5229(6) 0.1085(4) 0.056(2) Uani 1 1 d . . .
H17 H 0.2978 0.5325 0.0771 0.068 Uiso 1 1 calc R . .
C18 C 0.2274(3) 0.5380(6) 0.0948(4) 0.057(2) Uani 1 1 d . . .
C19 C 0.1973(3) 0.5212(6) 0.1428(4) 0.055(2) Uani 1 1 d . . .
C20 C 0.2215(3) 0.4897(6) 0.2042(4) 0.053(2) Uani 1 1 d . . .
C21 C 0.1893(3) 0.4755(6) 0.2502(4) 0.060(2) Uani 1 1 d . . .
H21 H 0.2039 0.4517 0.2906 0.072 Uiso 1 1 calc R . .
C22 C 0.1384(4) 0.4955(7) 0.2370(4) 0.071(3) Uani 1 1 d . . .
H22 H 0.1186 0.4877 0.2680 0.086 Uiso 1 1 calc R . .
C23 C 0.1171(4) 0.5276(8) 0.1766(5) 0.078(3) Uani 1 1 d . . .
C24 C 0.1446(3) 0.5443(7) 0.1295(4) 0.062(2) Uani 1 1 d . . .
H24 H 0.1290 0.5700 0.0899 0.074 Uiso 1 1 calc R . .
C25 C 0.3745(4) 0.2381(7) 0.1914(4) 0.069(3) Uani 1 1 d . . .
C26 C 0.3452(4) 0.1836(9) 0.1426(5) 0.092(3) Uani 1 1 d . . .
H26 H 0.3098 0.1839 0.1377 0.110 Uiso 1 1 calc R . .
C27 C 0.3687(5) 0.1276(9) 0.1003(5) 0.104(4) Uani 1 1 d . . .
H27 H 0.3493 0.0921 0.0661 0.125 Uiso 1 1 calc R . .
C28 C 0.4217(5) 0.1259(11) 0.1102(6) 0.110(4) Uani 1 1 d . . .
C29 C 0.4515(4) 0.1808(10) 0.1583(6) 0.106(4) Uani 1 1 d . . .
H29 H 0.4869 0.1800 0.1635 0.127 Uiso 1 1 calc R . .
C30 C 0.4276(4) 0.2377(8) 0.1993(4) 0.089(3) Uani 1 1 d . . .
H30 H 0.4470 0.2759 0.2323 0.107 Uiso 1 1 calc R . .
C31 C 0.4246(5) 0.0330(13) 0.0186(8) 0.189(7) Uani 1 1 d . . .
H31A H 0.4065 -0.0246 0.0328 0.283 Uiso 1 1 calc R . .
H31B H 0.4466 0.0073 -0.0085 0.283 Uiso 1 1 calc R . .
H31C H 0.4007 0.0818 -0.0046 0.283 Uiso 1 1 calc R . .
C32 C 0.4097(3) 0.4229(8) 0.3042(4) 0.069(2) Uani 1 1 d . . .
C33 C 0.4196(4) 0.3585(8) 0.3571(5) 0.083(3) Uani 1 1 d . . .
H33 H 0.3952 0.3089 0.3621 0.100 Uiso 1 1 calc R . .
C34 C 0.4645(5) 0.3638(10) 0.4037(5) 0.103(4) Uani 1 1 d . . .
H34 H 0.4692 0.3182 0.4382 0.124 Uiso 1 1 calc R . .
C35 C 0.5008(4) 0.4351(11) 0.3983(6) 0.096(3) Uani 1 1 d . . .
C36 C 0.4922(4) 0.5006(10) 0.3483(6) 0.108(4) Uani 1 1 d . . .
H36 H 0.5165 0.5511 0.3442 0.130 Uiso 1 1 calc R . .
C37 C 0.4477(4) 0.4946(8) 0.3027(5) 0.091(3) Uani 1 1 d . . .
H37 H 0.4435 0.5419 0.2691 0.109 Uiso 1 1 calc R . .
C38 C 0.5555(4) 0.3835(10) 0.4947(6) 0.133(5) Uani 1 1 d . . .
H38A H 0.5326 0.3991 0.5230 0.199 Uiso 1 1 calc R . .
H38B H 0.5901 0.3936 0.5166 0.199 Uiso 1 1 calc R . .
H38C H 0.5508 0.3120 0.4808 0.199 Uiso 1 1 calc R . .
C39 C 0.1501(5) 0.2483(12) 0.4395(6) 0.154(5) Uani 1 1 d . . .
H39A H 0.1845 0.2205 0.4511 0.185 Uiso 1 1 calc R . .
H39B H 0.1481 0.3102 0.4652 0.185 Uiso 1 1 calc R . .
C40 C 0.0476(10) 0.282(2) 0.2124(16) 0.141(11) Uani 0.50 1 d P . .
H40A H 0.0782 0.3206 0.2303 0.170 Uiso 0.50 1 calc PR . .
H40B H 0.0549 0.2076 0.2200 0.170 Uiso 0.50 1 calc PR . .


_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 C39 1.709(13) . ?
Cl2 C39 1.625(13) . ?
Cl3 C40 1.69(3) 2 ?
Cl3 C40 1.69(3) . ?
Cl4 C40 1.67(3) . ?
F1 C15 1.370(10) . ?
F2 C23 1.390(10) . ?
O1 C10 1.250(9) . ?
O2 C18 1.371(8) . ?
O2 H3 0.8200 . ?
O3 C31 1.364(12) . ?
O3 C28 1.427(12) . ?
O4 C35 1.372(11) . ?
O4 C38 1.402(12) . ?
C1 C2 1.503(10) . ?
C1 C12 1.542(11) . ?
C1 C5 1.573(10) . ?
C1 C8 1.579(10) . ?
C2 C9 1.321(10) . ?
C2 C3 1.432(10) . ?
C3 C4 1.333(10) . ?
C3 H3A 0.9300 . ?
C4 C25 1.505(11) . ?
C4 C5 1.546(11) . ?
C5 C32 1.515(11) . ?
C5 C6 1.548(10) . ?
C6 C7 1.499(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.358(10) . ?
C7 C17 1.403(10) . ?
C8 C20 1.408(10) . ?
C9 C10 1.463(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.481(11) . ?
C11 C16 1.387(11) . ?
C11 C12 1.405(11) . ?
C12 C13 1.380(11) . ?
C13 C14 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.438(11) . ?
C19 C20 1.406(9) . ?
C19 C24 1.412(10) . ?
C20 C21 1.438(10) . ?
C21 C22 1.356(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(11) . ?
C25 C30 1.394(11) . ?
C26 C27 1.394(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(14) . ?
C29 C30 1.385(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.372(12) . ?
C32 C33 1.382(11) . ?
C33 C34 1.406(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.350(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.342(13) . ?
C36 C37 1.386(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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
C40 Cl3 C40 149(2) 2 . ?
C18 O2 H3 109.5 . . ?
C31 O3 C28 111.3(12) . . ?
C35 O4 C38 118.2(10) . . ?
C2 C1 C12 112.4(7) . . ?
C2 C1 C5 103.5(6) . . ?
C12 C1 C5 120.7(6) . . ?
C2 C1 C8 111.1(6) . . ?
C12 C1 C8 108.4(6) . . ?
C5 C1 C8 100.1(6) . . ?
C9 C2 C3 128.4(8) . . ?
C9 C2 C1 125.5(8) . . ?
C3 C2 C1 104.6(7) . . ?
C4 C3 C2 112.1(8) . . ?
C4 C3 H3A 124.0 . . ?
C2 C3 H3A 124.0 . . ?
C3 C4 C25 125.9(9) . . ?
C3 C4 C5 110.5(7) . . ?
C25 C4 C5 123.6(8) . . ?
C32 C5 C4 110.9(7) . . ?
C32 C5 C6 116.1(7) . . ?
C4 C5 C6 108.2(6) . . ?
C32 C5 C1 114.6(6) . . ?
C4 C5 C1 99.2(6) . . ?
C6 C5 C1 106.3(6) . . ?
C7 C6 C5 102.5(6) . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C8 C7 C17 120.9(8) . . ?
C8 C7 C6 113.0(7) . . ?
C17 C7 C6 126.1(7) . . ?
C7 C8 C20 121.3(7) . . ?
C7 C8 C1 110.5(7) . . ?
C20 C8 C1 128.2(7) . . ?
C2 C9 C10 122.1(9) . . ?
C2 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
O1 C10 C9 121.0(9) . . ?
O1 C10 C11 121.5(8) . . ?
C9 C10 C11 117.3(8) . . ?
C16 C11 C12 121.0(9) . . ?
C16 C11 C10 117.9(9) . . ?
C12 C11 C10 120.9(8) . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 C1 120.5(8) . . ?
C11 C12 C1 121.5(8) . . ?
C14 C13 C12 121.8(9) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.0(10) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 F1 120.4(10) . . ?
C16 C15 C14 123.2(9) . . ?
F1 C15 C14 116.4(11) . . ?
C15 C16 C11 118.0(9) . . ?
C15 C16 H16 121.0 . . ?
C11 C16 H16 121.0 . . ?
C18 C17 C7 120.1(8) . . ?
C18 C17 H17 120.0 . . ?
C7 C17 H17 120.0 . . ?
C17 C18 O2 124.3(8) . . ?
C17 C18 C19 120.2(7) . . ?
O2 C18 C19 115.4(8) . . ?
C20 C19 C24 120.6(8) . . ?
C20 C19 C18 119.4(8) . . ?
C24 C19 C18 119.8(8) . . ?
C19 C20 C8 118.1(7) . . ?
C19 C20 C21 116.6(8) . . ?
C8 C20 C21 125.3(7) . . ?
C22 C21 C20 122.8(8) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 117.9(9) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C22 C23 C24 123.7(9) . . ?
C22 C23 F2 118.6(9) . . ?
C24 C23 F2 117.6(9) . . ?
C23 C24 C19 118.2(8) . . ?
C23 C24 H24 120.9 . . ?
C19 C24 H24 120.9 . . ?
C26 C25 C30 120.6(9) . . ?
C26 C25 C4 119.0(9) . . ?
C30 C25 C4 120.3(9) . . ?
C25 C26 C27 119.5(10) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 118.8(11) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 122.3(11) . . ?
C29 C28 O3 109.3(12) . . ?
C27 C28 O3 127.9(13) . . ?
C28 C29 C30 118.3(11) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C25 120.5(10) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 112.9(8) . . ?
C37 C32 C5 125.2(9) . . ?
C33 C32 C5 121.9(8) . . ?
C32 C33 C34 123.8(10) . . ?
C32 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C35 C34 C33 119.9(11) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 118.2(10) . . ?
C36 C35 O4 116.5(12) . . ?
C34 C35 O4 125.2(12) . . ?
C35 C36 C37 121.2(10) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 123.9(10) . . ?
C32 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl2 C39 Cl1 113.2(7) . . ?
Cl2 C39 H39A 108.9 . . ?
Cl1 C39 H39A 108.9 . . ?
Cl2 C39 H39B 108.9 . . ?
Cl1 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
Cl4 C40 Cl3 112.5(17) . . ?
Cl4 C40 H40A 109.1 . . ?
Cl3 C40 H40A 109.1 . . ?
Cl4 C40 H40B 109.1 . . ?
Cl3 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.085
