# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_data
_database_code_depnum_ccdc_archive 'CCDC 1818251'

_audit_update_record             
;
2018-01-20 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_audit_creation_date             2017-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C32 H22 Cl2 O3'
_chemical_formula_sum            'C32 H22 Cl2 O3'
_chemical_formula_weight         525.4
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   10.200(4)
_cell_length_b                   21.427(7)
_cell_length_c                   12.408(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.290(5)
_cell_angle_gamma                90
_cell_volume                     2659.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.7856
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.3123
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1089.6639
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22777
_diffrn_reflns_theta_full        27.4663
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.53
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.8460
_diffrn_measured_fraction_theta_max 99.5000
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 28.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.2765
	          2theta: -24.8484
scan:
	Number of images: 280
	           Slice: -115.0000 - 25.0000
	     Image width: 0.5000
	        Exp time: 28.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.2765
	          2theta: -24.8484
scan:
	Number of images: 160
	           Slice: -115.0000 - -35.0000
	     Image width: 0.5000
	        Exp time: 28.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.2765
	          2theta: -24.8484
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_number_total             6226
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0365
_diffrn_orient_matrix_UB_12      0.0925
_diffrn_orient_matrix_UB_13      -0.0108
_diffrn_orient_matrix_UB_21      0.0356
_diffrn_orient_matrix_UB_22      0.0108
_diffrn_orient_matrix_UB_23      -0.0282
_diffrn_orient_matrix_UB_31      -0.0487
_diffrn_orient_matrix_UB_32      -0.0095
_diffrn_orient_matrix_UB_33      -0.0655
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           80.0000
_diffrn_source_power             4.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.692
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              -27
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                4648
_reflns_number_total             10319
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.4562
_refine_diff_density_min         -0.4315
_refine_diff_density_rms         0.0923
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.52(18)
_refine_ls_d_res_high            0.7705
_refine_ls_d_res_low             8.0408
_refine_ls_goodness_of_fit_ref   0.9930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      0.9930
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(18) 0.52(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C41(H41a,H41b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C56(H56), C57(H57), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64)
;
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_refinement_flags_posn
Cl1 Cl 0.82231(18) 0.70655(8) 0.72320(15) 0.0915(6) Uani 1.000000 .
Cl2 Cl 0.2492(2) 0.68692(9) -0.27697(15) 0.1131(8) Uani 1.000000 .
Cl3 Cl 0.9546(2) 0.32617(9) 1.21974(18) 0.1149(8) Uani 1.000000 .
Cl4 Cl 0.4264(3) 0.31706(11) 0.20050(16) 0.1370(10) Uani 1.000000 .
O1 O 0.5065(4) 0.4958(2) 0.4001(4) 0.0705(12) Uani 1.000000 .
O2 O 0.2012(4) 0.5060(2) 0.2988(4) 0.0696(12) Uani 1.000000 .
O3 O 0.2758(4) 0.57238(17) 0.4406(3) 0.0521(10) Uani 1.000000 .
O4 O 0.6197(4) 0.5223(2) 0.8574(4) 0.0694(12) Uani 1.000000 .
O5 O 0.3247(4) 0.4940(2) 0.7511(4) 0.0675(12) Uani 1.000000 .
O6 O 0.4059(4) 0.43983(17) 0.9056(3) 0.0530(10) Uani 1.000000 .
C1 C 0.4991(6) 0.6099(3) 0.5825(5) 0.0577(16) Uani 1.000000 .
H1 H 0.4406(6) 0.5816(3) 0.6050(5) 0.0693(19) Uiso 1.000000 R
C2 C 0.6050(6) 0.6350(3) 0.6598(5) 0.0652(17) Uani 1.000000 .
H2 H 0.6178(6) 0.6226(3) 0.7329(5) 0.078(2) Uiso 1.000000 R
C3 C 0.6887(6) 0.6772(3) 0.6277(5) 0.0596(16) Uani 1.000000 .
C4 C 0.6690(6) 0.6973(3) 0.5205(5) 0.0724(19) Uani 1.000000 .
H4 H 0.7236(6) 0.7281(3) 0.4998(5) 0.087(2) Uiso 1.000000 R
C5 C 0.5672(6) 0.6713(3) 0.4437(5) 0.0681(18) Uani 1.000000 .
H5 H 0.5562(6) 0.6838(3) 0.3707(5) 0.082(2) Uiso 1.000000 R
C6 C 0.4811(5) 0.6272(2) 0.4725(4) 0.0465(14) Uani 1.000000 .
C7 C 0.3818(6) 0.5935(3) 0.3859(5) 0.0500(14) Uani 1.000000 .
C8 C 0.4550(6) 0.5377(3) 0.3416(5) 0.0532(15) Uani 1.000000 .
C9 C 0.4621(6) 0.5494(3) 0.2260(5) 0.0649(18) Uani 1.000000 .
H9a H 0.5533(6) 0.5580(3) 0.2186(5) 0.078(2) Uiso 1.000000 R
H9b H 0.4291(6) 0.5137(3) 0.1805(5) 0.078(2) Uiso 1.000000 R
C10 C 0.3735(5) 0.6061(3) 0.1937(5) 0.0528(15) Uani 1.000000 .
C11 C 0.3303(5) 0.6301(2) 0.2816(5) 0.0470(14) Uani 1.000000 .
C12 C 0.2467(5) 0.6860(3) 0.2822(5) 0.0506(14) Uani 1.000000 .
H12 H 0.2293(5) 0.7093(3) 0.2177(5) 0.0607(17) Uiso 1.000000 R
C13 C 0.1937(5) 0.7067(3) 0.3647(4) 0.0524(14) Uani 1.000000 .
H13 H 0.2100(5) 0.6834(3) 0.4293(4) 0.0629(17) Uiso 1.000000 R
C14 C 0.1115(5) 0.7632(3) 0.3633(5) 0.0512(14) Uani 1.000000 .
C15 C 0.0653(6) 0.7795(3) 0.4577(5) 0.0682(18) Uani 1.000000 .
H15 H 0.0849(6) 0.7538(3) 0.5193(5) 0.082(2) Uiso 1.000000 R
C16 C -0.0099(7) 0.8337(3) 0.4621(6) 0.082(2) Uani 1.000000 .
H16 H -0.0395(7) 0.8445(3) 0.5259(6) 0.098(2) Uiso 1.000000 R
C17 C -0.0390(7) 0.8707(3) 0.3697(7) 0.084(2) Uani 1.000000 .
H17 H -0.0881(7) 0.9072(3) 0.3710(7) 0.100(3) Uiso 1.000000 R
C18 C 0.0044(7) 0.8538(3) 0.2752(6) 0.0773(19) Uani 1.000000 .
H18 H -0.0160(7) 0.8790(3) 0.2131(6) 0.093(2) Uiso 1.000000 R
C19 C 0.0777(6) 0.7999(3) 0.2715(5) 0.0630(17) Uani 1.000000 .
H19 H 0.1043(6) 0.7885(3) 0.2067(5) 0.076(2) Uiso 1.000000 R
C20 C 0.3414(6) 0.6275(3) 0.0802(5) 0.0547(15) Uani 1.000000 .
C21 C 0.4405(7) 0.6310(4) 0.0195(5) 0.085(2) Uani 1.000000 .
H21 H 0.5275(7) 0.6201(4) 0.0523(5) 0.102(3) Uiso 1.000000 R
C22 C 0.4139(8) 0.6502(4) -0.0896(6) 0.106(3) Uani 1.000000 .
H22 H 0.4831(8) 0.6533(4) -0.1283(6) 0.128(3) Uiso 1.000000 R
C23 C 0.2863(8) 0.6647(3) -0.1399(5) 0.076(2) Uani 1.000000 .
C24 C 0.1847(7) 0.6597(3) -0.0822(5) 0.0732(19) Uani 1.000000 .
H24 H 0.0972(7) 0.6689(3) -0.1160(5) 0.088(2) Uiso 1.000000 R
C25 C 0.2137(6) 0.6410(3) 0.0265(5) 0.0596(16) Uani 1.000000 .
H25 H 0.1441(6) 0.6375(3) 0.0647(5) 0.0716(19) Uiso 1.000000 R
C26 C 0.1847(6) 0.5329(3) 0.3815(5) 0.0535(15) Uani 1.000000 .
C27 C 0.0618(6) 0.5280(3) 0.4295(5) 0.0508(14) Uani 1.000000 .
C28 C 0.0461(6) 0.5659(3) 0.5148(5) 0.0704(18) Uani 1.000000 .
H28 H 0.1152(6) 0.5922(3) 0.5474(5) 0.084(2) Uiso 1.000000 R
C29 C -0.0734(7) 0.5650(3) 0.5524(6) 0.078(2) Uani 1.000000 .
H29 H -0.0840(7) 0.5899(3) 0.6116(6) 0.094(2) Uiso 1.000000 R
C30 C -0.1781(7) 0.5265(4) 0.5011(6) 0.080(2) Uani 1.000000 .
H30 H -0.2599(7) 0.5272(4) 0.5235(6) 0.096(2) Uiso 1.000000 R
C31 C -0.1598(7) 0.4889(3) 0.4198(6) 0.079(2) Uani 1.000000 .
H31 H -0.2277(7) 0.4619(3) 0.3878(6) 0.094(2) Uiso 1.000000 R
C32 C -0.0401(6) 0.4897(3) 0.3828(5) 0.0716(19) Uani 1.000000 .
H32 H -0.0292(6) 0.4637(3) 0.3252(5) 0.086(2) Uiso 1.000000 R
C33 C 0.7037(6) 0.3451(3) 0.9317(5) 0.0735(19) Uani 1.000000 .
H33 H 0.6925(6) 0.3273(3) 0.8622(5) 0.088(2) Uiso 1.000000 R
C34 C 0.8065(8) 0.3250(3) 1.0153(6) 0.092(2) Uani 1.000000 .
H34 H 0.8641(8) 0.2938(3) 1.0012(6) 0.110(3) Uiso 1.000000 R
C35 C 0.8234(6) 0.3502(3) 1.1158(6) 0.0708(19) Uani 1.000000 .
C36 C 0.7382(7) 0.3956(4) 1.1376(6) 0.090(2) Uani 1.000000 .
H36 H 0.7484(7) 0.4122(4) 1.2081(6) 0.108(3) Uiso 1.000000 R
C37 C 0.6367(6) 0.4170(3) 1.0551(5) 0.074(2) Uani 1.000000 .
H37 H 0.5808(6) 0.4489(3) 1.0696(5) 0.088(2) Uiso 1.000000 R
C38 C 0.6183(5) 0.3916(3) 0.9526(5) 0.0519(14) Uani 1.000000 .
C39 C 0.5148(5) 0.4190(2) 0.8571(4) 0.0469(13) Uani 1.000000 .
C40 C 0.5856(6) 0.4745(3) 0.8101(5) 0.0546(15) Uani 1.000000 .
C41 C 0.6089(7) 0.4537(3) 0.6974(5) 0.0667(18) Uani 1.000000 .
H41a H 0.5817(7) 0.4859(3) 0.6427(5) 0.080(2) Uiso 1.000000 R
H41b H 0.7024(7) 0.4438(3) 0.7003(5) 0.080(2) Uiso 1.000000 R
C42 C 0.5233(6) 0.3967(3) 0.6721(5) 0.0519(14) Uani 1.000000 .
C43 C 0.4738(5) 0.3760(2) 0.7590(5) 0.0475(14) Uani 1.000000 .
C44 C 0.3910(5) 0.3206(3) 0.7618(5) 0.0542(15) Uani 1.000000 .
H44 H 0.3669(5) 0.2982(3) 0.6968(5) 0.0651(18) Uiso 1.000000 R
C45 C 0.3469(6) 0.2994(3) 0.8496(5) 0.0559(15) Uani 1.000000 .
H45 H 0.3666(6) 0.3226(3) 0.9140(5) 0.0671(18) Uiso 1.000000 R
C46 C 0.2692(6) 0.2416(3) 0.8510(5) 0.0576(15) Uani 1.000000 .
C47 C 0.2211(6) 0.2061(3) 0.7587(5) 0.0652(17) Uani 1.000000 .
H47 H 0.2361(6) 0.2196(3) 0.6909(5) 0.078(2) Uiso 1.000000 R
C48 C 0.1519(7) 0.1514(3) 0.7634(6) 0.077(2) Uani 1.000000 .
H48 H 0.1213(7) 0.1290(3) 0.6992(6) 0.092(2) Uiso 1.000000 R
C49 C 0.1276(8) 0.1297(3) 0.8595(7) 0.090(2) Uani 1.000000 .
H49 H 0.0817(8) 0.0924(3) 0.8621(7) 0.108(3) Uiso 1.000000 R
C50 C 0.1719(8) 0.1636(4) 0.9537(7) 0.096(2) Uani 1.000000 .
H50 H 0.1557(8) 0.1491(4) 1.0206(7) 0.116(3) Uiso 1.000000 R
C51 C 0.2414(8) 0.2200(4) 0.9495(6) 0.089(2) Uani 1.000000 .
H51 H 0.2691(8) 0.2430(4) 1.0134(6) 0.107(3) Uiso 1.000000 R
C52 C 0.4976(6) 0.3713(3) 0.5586(5) 0.0522(15) Uani 1.000000 .
C53 C 0.3708(7) 0.3736(3) 0.4932(6) 0.0717(19) Uani 1.000000 .
H53 H 0.2989(7) 0.3862(3) 0.5240(6) 0.086(2) Uiso 1.000000 R
C54 C 0.3491(8) 0.3576(3) 0.3829(6) 0.081(2) Uani 1.000000 .
H54 H 0.2643(8) 0.3612(3) 0.3391(6) 0.097(2) Uiso 1.000000 R
C55 C 0.4542(9) 0.3363(3) 0.3393(5) 0.077(2) Uani 1.000000 .
C56 C 0.5780(8) 0.3340(3) 0.3995(6) 0.085(2) Uani 1.000000 .
H56 H 0.6484(8) 0.3208(3) 0.3674(6) 0.102(3) Uiso 1.000000 R
C57 C 0.6027(7) 0.3514(3) 0.5110(6) 0.0761(19) Uani 1.000000 .
H57 H 0.6890(7) 0.3495(3) 0.5526(6) 0.091(2) Uiso 1.000000 R
C58 C 0.3118(6) 0.4752(3) 0.8397(6) 0.0562(16) Uani 1.000000 .
C59 C 0.1907(6) 0.4829(3) 0.8885(5) 0.0535(15) Uani 1.000000 .
C60 C 0.0832(6) 0.5138(3) 0.8279(6) 0.0643(17) Uani 1.000000 .
H60 H 0.0903(6) 0.5308(3) 0.7604(6) 0.077(2) Uiso 1.000000 R
C61 C -0.0344(7) 0.5202(3) 0.8644(6) 0.0754(19) Uani 1.000000 .
H61 H -0.1066(7) 0.5408(3) 0.8217(6) 0.091(2) Uiso 1.000000 R
C62 C -0.0444(7) 0.4962(3) 0.9635(7) 0.080(2) Uani 1.000000 .
H62 H -0.1246(7) 0.5000(3) 0.9880(7) 0.096(3) Uiso 1.000000 R
C63 C 0.0621(8) 0.4664(4) 1.0285(6) 0.085(2) Uani 1.000000 .
H63 H 0.0549(8) 0.4511(4) 1.0972(6) 0.102(3) Uiso 1.000000 R
C64 C 0.1814(7) 0.4593(3) 0.9899(5) 0.0678(18) Uani 1.000000 .
H64 H 0.2537(7) 0.4387(3) 1.0324(5) 0.081(2) Uiso 1.000000 R


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 C3 1.738(5) . ?
Cl2 C23 1.735(6) . ?
Cl3 C35 1.744(6) . ?
Cl4 C55 1.739(7) . ?
O1 C8 1.208(6) . ?
O2 C26 1.217(7) . ?
O3 C7 1.456(6) . ?
O3 C26 1.360(6) . ?
O4 C40 1.197(7) . ?
O5 C58 1.202(7) . ?
O6 C39 1.433(6) . ?
O6 C58 1.363(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(8) . ?
C1 C6 1.391(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(8) . ?
C3 C4 1.376(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(7) . ?
C6 C7 1.508(7) . ?
C7 C8 1.566(8) . ?
C7 C11 1.516(7) . ?
C8 C9 1.472(8) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.521(8) . ?
C10 C11 1.355(7) . ?
C10 C20 1.456(8) . ?
C11 C12 1.471(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.325(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.471(8) . ?
C14 C15 1.390(8) . ?
C14 C19 1.372(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(8) . ?
C20 C25 1.373(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(9) . ?
C23 C24 1.374(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.493(8) . ?
C27 C28 1.368(8) . ?
C27 C32 1.361(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.332(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.390(8) . ?
C33 C38 1.380(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.339(9) . ?
C35 C36 1.367(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(7) . ?
C38 C39 1.542(7) . ?
C39 C40 1.562(8) . ?
C39 C43 1.519(7) . ?
C40 C41 1.530(8) . ?
C41 H41a 0.9700 . ?
C41 H41b 0.9700 . ?
C41 C42 1.498(8) . ?
C42 C43 1.352(7) . ?
C42 C52 1.485(8) . ?
C43 C44 1.461(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.338(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.471(8) . ?
C46 C47 1.384(8) . ?
C46 C51 1.387(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.347(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.408(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(8) . ?
C52 C57 1.389(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.370(9) . ?
C55 C56 1.336(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.406(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.488(8) . ?
C59 C60 1.372(8) . ?
C59 C64 1.377(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.369(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.354(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.378(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.399(8) . ?
C64 H64 0.9300 . ?

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
C26 O3 C7 115.7(4) . . ?
C58 O6 C39 115.7(4) . . ?
C2 C1 H1 119.9(4) . . ?
C6 C1 H1 119.9(3) . . ?
C6 C1 C2 120.2(6) . . ?
H2 C2 C1 120.0(4) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0(4) . . ?
C2 C3 Cl1 119.7(5) . . ?
C4 C3 Cl1 119.5(5) . . ?
C4 C3 C2 120.8(5) . . ?
H4 C4 C3 120.4(3) . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4(4) . . ?
H5 C5 C4 119.1(4) . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1(3) . . ?
C5 C6 C1 117.9(5) . . ?
C7 C6 C1 120.9(5) . . ?
C7 C6 C5 120.9(5) . . ?
C6 C7 O3 105.9(4) . . ?
C8 C7 O3 112.0(5) . . ?
C8 C7 C6 108.4(4) . . ?
C11 C7 O3 113.2(4) . . ?
C11 C7 C6 115.7(4) . . ?
C11 C7 C8 101.8(5) . . ?
C7 C8 O1 122.5(6) . . ?
C9 C8 O1 127.9(6) . . ?
C9 C8 C7 109.3(5) . . ?
H9a C9 C8 110.8(4) . . ?
H9b C9 C8 110.8(3) . . ?
H9b C9 H9a 108.9 . . ?
C10 C9 C8 104.6(5) . . ?
C10 C9 H9a 110.8(3) . . ?
C10 C9 H9b 110.8(3) . . ?
C11 C10 C9 111.1(5) . . ?
C20 C10 C9 121.0(5) . . ?
C20 C10 C11 127.8(5) . . ?
C10 C11 C7 112.3(5) . . ?
C12 C11 C7 121.4(5) . . ?
C12 C11 C10 126.3(5) . . ?
H12 C12 C11 116.5(3) . . ?
C13 C12 C11 126.9(5) . . ?
C13 C12 H12 116.5(3) . . ?
H13 C13 C12 117.1(3) . . ?
C14 C13 C12 125.8(5) . . ?
C14 C13 H13 117.1(3) . . ?
C15 C14 C13 118.9(5) . . ?
C19 C14 C13 122.1(5) . . ?
C19 C14 C15 119.0(6) . . ?
H15 C15 C14 119.3(4) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.3(4) . . ?
H16 C16 C15 120.8(4) . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 H16 120.8(4) . . ?
H17 C17 C16 119.9(4) . . ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H17 119.9(4) . . ?
H18 C18 C17 119.5(4) . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.5(4) . . ?
C18 C19 C14 120.1(6) . . ?
H19 C19 C14 119.9(4) . . ?
H19 C19 C18 119.9(4) . . ?
C21 C20 C10 119.8(6) . . ?
C25 C20 C10 123.2(6) . . ?
C25 C20 C21 116.9(6) . . ?
H21 C21 C20 119.2(4) . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2(5) . . ?
H22 C22 C21 120.0(5) . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0(5) . . ?
C22 C23 Cl2 121.1(6) . . ?
C24 C23 Cl2 119.4(6) . . ?
C24 C23 C22 119.5(6) . . ?
H24 C24 C23 120.2(4) . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.2(4) . . ?
C24 C25 C20 122.3(6) . . ?
H25 C25 C20 118.8(4) . . ?
H25 C25 C24 118.8(4) . . ?
O3 C26 O2 123.8(6) . . ?
C27 C26 O2 124.6(5) . . ?
C27 C26 O3 111.6(5) . . ?
C28 C27 C26 120.1(6) . . ?
C32 C27 C26 120.2(6) . . ?
C32 C27 C28 119.5(6) . . ?
H28 C28 C27 120.2(4) . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2(4) . . ?
H29 C29 C28 120.1(4) . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.1(4) . . ?
H30 C30 C29 120.2(4) . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2(4) . . ?
H31 C31 C30 119.8(4) . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8(4) . . ?
C31 C32 C27 120.9(7) . . ?
H32 C32 C27 119.5(4) . . ?
H32 C32 C31 119.5(4) . . ?
C34 C33 H33 120.2(4) . . ?
C38 C33 H33 120.2(3) . . ?
C38 C33 C34 119.6(6) . . ?
H34 C34 C33 119.6(4) . . ?
C35 C34 C33 120.8(7) . . ?
C35 C34 H34 119.6(4) . . ?
C34 C35 Cl3 120.7(6) . . ?
C36 C35 Cl3 119.3(6) . . ?
C36 C35 C34 120.0(6) . . ?
H36 C36 C35 119.9(4) . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 119.9(4) . . ?
H37 C37 C36 119.9(4) . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.9(4) . . ?
C37 C38 C33 119.2(5) . . ?
C39 C38 C33 119.6(5) . . ?
C39 C38 C37 120.9(5) . . ?
C38 C39 O6 105.4(4) . . ?
C40 C39 O6 111.9(4) . . ?
C40 C39 C38 106.3(4) . . ?
C43 C39 O6 114.3(4) . . ?
C43 C39 C38 115.1(4) . . ?
C43 C39 C40 103.7(5) . . ?
C39 C40 O4 125.4(6) . . ?
C41 C40 O4 127.9(6) . . ?
C41 C40 C39 106.6(5) . . ?
H41a C41 C40 111.0(3) . . ?
H41b C41 C40 111.0(3) . . ?
H41b C41 H41a 109.0 . . ?
C42 C41 C40 103.9(5) . . ?
C42 C41 H41a 111.0(3) . . ?
C42 C41 H41b 111.0(3) . . ?
C43 C42 C41 113.2(5) . . ?
C52 C42 C41 119.0(5) . . ?
C52 C42 C43 127.7(5) . . ?
C42 C43 C39 110.6(5) . . ?
C44 C43 C39 122.9(5) . . ?
C44 C43 C42 126.4(5) . . ?
H44 C44 C43 117.1(3) . . ?
C45 C44 C43 125.7(5) . . ?
C45 C44 H44 117.1(3) . . ?
H45 C45 C44 117.8(3) . . ?
C46 C45 C44 124.3(5) . . ?
C46 C45 H45 117.8(3) . . ?
C47 C46 C45 123.9(6) . . ?
C51 C46 C45 119.7(6) . . ?
C51 C46 C47 116.4(6) . . ?
H47 C47 C46 118.8(4) . . ?
C48 C47 C46 122.4(6) . . ?
C48 C47 H47 118.8(4) . . ?
H48 C48 C47 119.4(4) . . ?
C49 C48 C47 121.1(7) . . ?
C49 C48 H48 119.4(4) . . ?
H49 C49 C48 120.5(4) . . ?
C50 C49 C48 118.9(7) . . ?
C50 C49 H49 120.5(4) . . ?
H50 C50 C49 119.8(4) . . ?
C51 C50 C49 120.4(7) . . ?
C51 C50 H50 119.8(5) . . ?
C50 C51 C46 120.8(7) . . ?
H51 C51 C46 119.6(4) . . ?
H51 C51 C50 119.6(5) . . ?
C53 C52 C42 120.9(6) . . ?
C57 C52 C42 120.6(6) . . ?
C57 C52 C53 118.1(6) . . ?
H53 C53 C52 119.4(4) . . ?
C54 C53 C52 121.3(7) . . ?
C54 C53 H53 119.4(5) . . ?
H54 C54 C53 120.5(5) . . ?
C55 C54 C53 119.1(7) . . ?
C55 C54 H54 120.5(4) . . ?
C54 C55 Cl4 118.8(6) . . ?
C56 C55 Cl4 119.9(7) . . ?
C56 C55 C54 121.2(7) . . ?
H56 C56 C55 119.7(5) . . ?
C57 C56 C55 120.5(7) . . ?
C57 C56 H56 119.7(4) . . ?
C56 C57 C52 119.7(6) . . ?
H57 C57 C52 120.2(4) . . ?
H57 C57 C56 120.2(4) . . ?
O6 C58 O5 123.0(6) . . ?
C59 C58 O5 125.7(6) . . ?
C59 C58 O6 111.1(6) . . ?
C60 C59 C58 118.0(6) . . ?
C64 C59 C58 122.9(6) . . ?
C64 C59 C60 119.1(6) . . ?
H60 C60 C59 119.2(4) . . ?
C61 C60 C59 121.7(7) . . ?
C61 C60 H60 119.2(4) . . ?
H61 C61 C60 120.4(4) . . ?
C62 C61 C60 119.3(7) . . ?
C62 C61 H61 120.4(4) . . ?
H62 C62 C61 119.5(4) . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 H62 119.5(5) . . ?
H63 C63 C62 120.4(5) . . ?
C64 C63 C62 119.3(7) . . ?
C64 C63 H63 120.4(4) . . ?
C63 C64 C59 119.5(6) . . ?
H64 C64 C59 120.2(4) . . ?
H64 C64 C63 120.2(4) . . ?
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(18)
2 0.52(18)
