# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1948854'
loop_
_audit_author_name
_audit_author_address
'Zhaosheng Qian'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 F4'
_chemical_formula_sum            'C26 H16 F4'
_chemical_formula_weight         404.39
_chemical_absolute_configuration ?
_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 0.0033 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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   18.5763(10)
_cell_length_b                   40.241(2)
_cell_length_c                   5.6042(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4189.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7647
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      289.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                1977
_reflns_number_total             2344
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.020
_refine_ls_abs_structure_details 
;
 Flack x determined using 740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C009(H009), C00A(H00A), C00B(H00B),
 C00D(H00D), C00F(H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F001 F 0.78514(8) 0.43113(5) 0.5660(4) 0.1037(7) Uani 1 1 d . . . . .
F002 F 0.58568(13) 0.64379(4) 0.4337(5) 0.1279(8) Uani 1 1 d . . . . .
C003 C 0.54532(11) 0.54343(6) 0.4809(4) 0.0590(5) Uani 1 1 d . . . . .
C004 C 0.53294(10) 0.50687(5) 0.4974(4) 0.0575(5) Uani 1 1 d . . . . .
C005 C 0.65552(11) 0.49033(6) 0.3527(5) 0.0639(6) Uani 1 1 d . . . . .
H005 H 0.6508 0.5059 0.2310 0.077 Uiso 1 1 calc R . . . .
C006 C 0.60009(10) 0.48651(5) 0.5159(4) 0.0568(5) Uani 1 1 d . . . . .
C007 C 0.71748(12) 0.47161(7) 0.3667(5) 0.0720(7) Uani 1 1 d . . . . .
H007 H 0.7539 0.4740 0.2542 0.086 Uiso 1 1 calc R . . . .
C008 C 0.58944(13) 0.55939(6) 0.6430(5) 0.0684(6) Uani 1 1 d . . . . .
H008 H 0.6108 0.5471 0.7645 0.082 Uiso 1 1 calc R . . . .
C009 C 0.61021(13) 0.46418(7) 0.6988(5) 0.0727(7) Uani 1 1 d . . . . .
H009 H 0.5744 0.4616 0.8132 0.087 Uiso 1 1 calc R . . . .
C00A C 0.51519(15) 0.56262(7) 0.3002(5) 0.0790(7) Uani 1 1 d . . . . .
H00A H 0.4856 0.5525 0.1877 0.095 Uiso 1 1 calc R . . . .
C00B C 0.52831(16) 0.59636(7) 0.2842(6) 0.0902(9) Uani 1 1 d . . . . .
H00B H 0.5081 0.6090 0.1626 0.108 Uiso 1 1 calc R . . . .
C00C C 0.72414(12) 0.44960(6) 0.5478(5) 0.0700(6) Uani 1 1 d . . . . .
C00D C 0.67249(14) 0.44546(7) 0.7165(5) 0.0791(7) Uani 1 1 d . . . . .
H00D H 0.6788 0.4304 0.8408 0.095 Uiso 1 1 calc R . . . .
C00E C 0.57168(16) 0.61057(7) 0.4513(6) 0.0841(8) Uani 1 1 d . . . . .
C00F C 0.60273(15) 0.59315(7) 0.6291(6) 0.0820(8) Uani 1 1 d . . . . .
H00F H 0.6324 0.6036 0.7399 0.098 Uiso 1 1 calc R . . . .


_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
F001 C00C 1.359(3) . ?
F002 C00E 1.365(3) . ?
C003 C004 1.492(3) . ?
C003 C008 1.382(3) . ?
C003 C00A 1.391(3) . ?
C004 C004 1.343(4) 2_665 ?
C004 C006 1.496(3) . ?
C005 H005 0.9300 . ?
C005 C006 1.385(3) . ?
C005 C007 1.378(3) . ?
C006 C009 1.376(3) . ?
C007 H007 0.9300 . ?
C007 C00C 1.353(4) . ?
C008 H008 0.9300 . ?
C008 C00F 1.383(4) . ?
C009 H009 0.9300 . ?
C009 C00D 1.384(3) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.382(4) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.361(4) . ?
C00C C00D 1.357(4) . ?
C00D H00D 0.9300 . ?
C00E C00F 1.348(4) . ?
C00F H00F 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
C008 C003 C004 120.6(2) . . ?
C008 C003 C00A 117.3(2) . . ?
C00A C003 C004 122.0(2) . . ?
C003 C004 C006 114.57(17) . . ?
C004 C004 C003 123.1(3) 2_665 . ?
C004 C004 C006 122.3(3) 2_665 . ?
C006 C005 H005 119.2 . . ?
C007 C005 H005 119.2 . . ?
C007 C005 C006 121.5(2) . . ?
C005 C006 C004 120.9(2) . . ?
C009 C006 C004 121.53(19) . . ?
C009 C006 C005 117.6(2) . . ?
C005 C007 H007 120.8 . . ?
C00C C007 C005 118.5(2) . . ?
C00C C007 H007 120.8 . . ?
C003 C008 H008 119.2 . . ?
C003 C008 C00F 121.7(2) . . ?
C00F C008 H008 119.2 . . ?
C006 C009 H009 119.2 . . ?
C006 C009 C00D 121.5(2) . . ?
C00D C009 H009 119.2 . . ?
C003 C00A H00A 119.3 . . ?
C00B C00A C003 121.4(2) . . ?
C00B C00A H00A 119.3 . . ?
C00A C00B H00B 120.9 . . ?
C00E C00B C00A 118.2(3) . . ?
C00E C00B H00B 120.9 . . ?
C007 C00C F001 119.4(2) . . ?
C007 C00C C00D 122.6(2) . . ?
C00D C00C F001 118.0(2) . . ?
C009 C00D H00D 120.8 . . ?
C00C C00D C009 118.3(2) . . ?
C00C C00D H00D 120.8 . . ?
C00B C00E F002 118.3(3) . . ?
C00F C00E F002 118.7(3) . . ?
C00F C00E C00B 122.9(3) . . ?
C008 C00F H00F 120.8 . . ?
C00E C00F C008 118.4(3) . . ?
C00E C00F H00F 120.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tpebr
_database_code_depnum_ccdc_archive 'CCDC 1948856'
loop_
_audit_author_name
_audit_author_address
'Zhaosheng Qian'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Tetrabromophenylethene
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Br4, 2(C4 H8 O)'
_chemical_formula_sum            'C34 H32 Br4 O2'
_chemical_formula_weight         792.23
_chemical_absolute_configuration ?
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.3392(7)
_cell_length_b                   15.1764(14)
_cell_length_c                   21.938(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3109.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.407
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      1.692
_exptl_crystal_density_method    calculated
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5330
_reflns_number_total             7120
_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       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Siemens SHELXTL'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+2.9172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C43(H43A,H43B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C65(H65A,H65B), C69(H69A,H69B), C70(H70A,H70B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C16(H16), C18(H18), C19(H19), C20(H20),
 C24(H24), C29(H29), C44(H44), C50(H50), C60(H60), C64(H64), C66(H66), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Br1 Br -0.20480(9) 0.21359(5) -0.18114(4) 0.0343(2) Uani 1 1 d . . . . .
Br2 Br -0.28229(9) 0.05629(5) -0.63104(4) 0.0337(2) Uani 1 1 d . . . . .
Br3 Br -0.54413(10) 0.52486(6) -0.71610(4) 0.0373(2) Uani 1 1 d . . . . .
Br4 Br -0.23364(10) 0.77121(5) -0.30102(4) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.0580(7) 0.1785(4) 0.0313(4) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.4664(6) 0.0985(4) -0.3589(3) 0.0433(16) Uani 1 1 d . . . . .
C1 C -0.2305(8) 0.2626(4) -0.2599(3) 0.0231(16) Uani 1 1 d . . . . .
C2 C -0.1470(8) 0.2880(5) -0.3615(4) 0.0240(17) Uani 1 1 d . . . . .
H2 H -0.0760 0.2824 -0.3909 0.029 Uiso 1 1 calc R . . . .
C3 C -0.2284(8) 0.2936(5) -0.5413(3) 0.0234(16) Uani 1 1 d . . . . .
H3 H -0.1838 0.3472 -0.5494 0.028 Uiso 1 1 calc R . . . .
C4 C -0.3001(7) 0.2829(4) -0.4861(3) 0.0187(15) Uani 1 1 d . . . . .
C5 C -0.2214(8) 0.2272(4) -0.5844(3) 0.0231(16) Uani 1 1 d . . . . .
H5 H -0.1721 0.2355 -0.6207 0.028 Uiso 1 1 calc R . . . .
C7 C -0.2719(9) 0.6653(5) -0.3440(4) 0.0284(18) Uani 1 1 d . . . . .
C8 C -0.1928(8) 0.5272(5) -0.3828(4) 0.0262(18) Uani 1 1 d . . . . .
H8 H -0.1218 0.4844 -0.3859 0.031 Uiso 1 1 calc R . . . .
C9 C -0.2769(8) 0.3281(4) -0.3767(3) 0.0206(15) Uani 1 1 d . . . . .
C10 C -0.3441(7) 0.4397(5) -0.4553(4) 0.0207(16) Uani 1 1 d . . . . .
C12 C -0.2900(9) 0.1477(4) -0.5720(4) 0.0235(16) Uani 1 1 d . . . . .
C15 C -0.4923(8) 0.5047(5) -0.6336(4) 0.0282(19) Uani 1 1 d . . . . .
C16 C -0.3621(8) 0.2004(5) -0.4739(4) 0.0234(17) Uani 1 1 d . . . . .
H16 H -0.4065 0.1907 -0.4365 0.028 Uiso 1 1 calc R . . . .
C18 C -0.3600(8) 0.3014(5) -0.2740(4) 0.0234(17) Uani 1 1 d . . . . .
H18 H -0.4324 0.3046 -0.2449 0.028 Uiso 1 1 calc R . . . .
C19 C -0.1223(8) 0.2563(5) -0.3026(4) 0.0242(18) Uani 1 1 d . . . . .
H19 H -0.0345 0.2315 -0.2923 0.029 Uiso 1 1 calc R . . . .
C20 C -0.1670(9) 0.6025(5) -0.3485(4) 0.034(2) Uani 1 1 d . . . . .
H20 H -0.0797 0.6102 -0.3288 0.040 Uiso 1 1 calc R . . . .
C21 C -0.3220(7) 0.5145(5) -0.4125(3) 0.0198(16) Uani 1 1 d . . . . .
C24 C -0.3578(8) 0.1337(5) -0.5165(4) 0.0242(18) Uani 1 1 d . . . . .
H24 H -0.4002 0.0796 -0.5081 0.029 Uiso 1 1 calc R . . . .
C27 C -0.0207(11) 0.2184(6) -0.0170(5) 0.050(3) Uani 1 1 d . . . . .
H27A H 0.0358 0.2190 -0.0541 0.060 Uiso 1 1 calc R . . . .
H27B H -0.0456 0.2786 -0.0066 0.060 Uiso 1 1 calc R . . . .
C29 C -0.3808(8) 0.3353(5) -0.3316(4) 0.0229(18) Uani 1 1 d . . . . .
H29 H -0.4664 0.3638 -0.3405 0.027 Uiso 1 1 calc R . . . .
C43 C -0.0300(11) 0.1149(6) 0.0615(5) 0.051(3) Uani 1 1 d . . . . .
H43A H -0.0292 0.1249 0.1051 0.061 Uiso 1 1 calc R . . . .
H43B H 0.0051 0.0558 0.0535 0.061 Uiso 1 1 calc R . . . .
C44 C -0.4046(8) 0.6546(5) -0.3721(4) 0.0287(19) Uani 1 1 d . . . . .
H44 H -0.4759 0.6969 -0.3680 0.034 Uiso 1 1 calc R . . . .
C50 C -0.4272(8) 0.5789(5) -0.4063(4) 0.0274(18) Uani 1 1 d . . . . .
H50 H -0.5150 0.5710 -0.4255 0.033 Uiso 1 1 calc R . . . .
C51 C -0.3080(7) 0.3554(5) -0.4405(3) 0.0181(16) Uani 1 1 d . . . . .
C60 C -0.3934(9) 0.5579(5) -0.6055(4) 0.0291(19) Uani 1 1 d . . . . .
H60 H -0.3573 0.6070 -0.6255 0.035 Uiso 1 1 calc R . . . .
C61 C 0.5902(9) 0.0638(6) -0.3299(5) 0.040(2) Uani 1 1 d . . . . .
H61A H 0.6544 0.1112 -0.3183 0.048 Uiso 1 1 calc R . . . .
H61B H 0.6407 0.0245 -0.3573 0.048 Uiso 1 1 calc R . . . .
C62 C 0.5402(10) 0.0136(7) -0.2732(5) 0.046(2) Uani 1 1 d . . . . .
H62A H 0.5815 -0.0450 -0.2718 0.056 Uiso 1 1 calc R . . . .
H62B H 0.5653 0.0450 -0.2362 0.056 Uiso 1 1 calc R . . . .
C63 C 0.3785(9) 0.0095(6) -0.2817(5) 0.041(2) Uani 1 1 d . . . . .
H63A H 0.3501 -0.0423 -0.3045 0.049 Uiso 1 1 calc R . . . .
H63B H 0.3289 0.0101 -0.2428 0.049 Uiso 1 1 calc R . . . .
C64 C -0.3479(8) 0.5379(5) -0.5473(4) 0.0260(18) Uani 1 1 d . . . . .
H64 H -0.2820 0.5745 -0.5280 0.031 Uiso 1 1 calc R . . . .
C65 C 0.3513(9) 0.0924(5) -0.3171(5) 0.038(2) Uani 1 1 d . . . . .
H65A H 0.2605 0.0890 -0.3385 0.046 Uiso 1 1 calc R . . . .
H65B H 0.3496 0.1432 -0.2903 0.046 Uiso 1 1 calc R . . . .
C66 C -0.5056(8) 0.4140(5) -0.5446(4) 0.0241(18) Uani 1 1 d . . . . .
H66 H -0.5465 0.3669 -0.5238 0.029 Uiso 1 1 calc R . . . .
C67 C -0.3996(8) 0.4632(5) -0.5168(4) 0.0206(17) Uani 1 1 d . . . . .
C68 C -0.5519(8) 0.4335(5) -0.6030(4) 0.0264(18) Uani 1 1 d . . . . .
H68 H -0.6222 0.3994 -0.6215 0.032 Uiso 1 1 calc R . . . .
C69 C -0.1791(11) 0.1255(7) 0.0367(5) 0.052(3) Uani 1 1 d . . . . .
H69A H -0.2353 0.1651 0.0619 0.063 Uiso 1 1 calc R . . . .
H69B H -0.2277 0.0692 0.0340 0.063 Uiso 1 1 calc R . . . .
C70 C -0.1534(12) 0.1643(8) -0.0258(5) 0.059(3) Uani 1 1 d . . . . .
H70A H -0.1382 0.1184 -0.0558 0.071 Uiso 1 1 calc R . . . .
H70B H -0.2333 0.2008 -0.0385 0.071 Uiso 1 1 calc R . . . .


_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
Br1 C1 1.896(7) . ?
Br2 C12 1.898(7) . ?
Br3 C15 1.898(9) . ?
Br4 C7 1.898(7) . ?
O1 C27 1.425(11) . ?
O1 C43 1.430(11) . ?
O2 C61 1.420(10) . ?
O2 C65 1.416(10) . ?
C1 C18 1.380(10) . ?
C1 C19 1.381(10) . ?
C2 H2 0.9300 . ?
C2 C9 1.397(10) . ?
C2 C19 1.398(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(10) . ?
C3 C5 1.384(10) . ?
C4 C16 1.405(9) . ?
C4 C51 1.488(10) . ?
C5 H5 0.9300 . ?
C5 C12 1.393(10) . ?
C7 C20 1.370(11) . ?
C7 C44 1.393(11) . ?
C8 H8 0.9300 . ?
C8 C20 1.390(11) . ?
C8 C21 1.385(10) . ?
C9 C29 1.390(10) . ?
C9 C51 1.489(10) . ?
C10 C21 1.488(10) . ?
C10 C51 1.362(10) . ?
C10 C67 1.488(11) . ?
C12 C24 1.389(11) . ?
C15 C60 1.372(11) . ?
C15 C68 1.389(11) . ?
C16 H16 0.9300 . ?
C16 C24 1.379(11) . ?
C18 H18 0.9300 . ?
C18 C29 1.379(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C50 1.392(10) . ?
C24 H24 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C70 1.499(14) . ?
C29 H29 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C69 1.503(14) . ?
C44 H44 0.9300 . ?
C44 C50 1.388(11) . ?
C50 H50 0.9300 . ?
C60 H60 0.9300 . ?
C60 C64 1.379(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.531(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.523(12) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C65 1.501(12) . ?
C64 H64 0.9300 . ?
C64 C67 1.403(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66 0.9300 . ?
C66 C67 1.383(10) . ?
C66 C68 1.383(11) . ?
C68 H68 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.511(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 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
C27 O1 C43 109.6(7) . . ?
C65 O2 C61 107.7(7) . . ?
C18 C1 Br1 118.8(6) . . ?
C18 C1 C19 121.3(7) . . ?
C19 C1 Br1 119.9(6) . . ?
C9 C2 H2 119.5 . . ?
C9 C2 C19 121.0(7) . . ?
C19 C2 H2 119.5 . . ?
C4 C3 H3 119.0 . . ?
C5 C3 H3 119.0 . . ?
C5 C3 C4 122.1(7) . . ?
C3 C4 C16 117.9(7) . . ?
C3 C4 C51 121.4(6) . . ?
C16 C4 C51 120.6(7) . . ?
C3 C5 H5 120.8 . . ?
C3 C5 C12 118.5(7) . . ?
C12 C5 H5 120.8 . . ?
C20 C7 Br4 119.3(6) . . ?
C20 C7 C44 121.6(7) . . ?
C44 C7 Br4 119.1(6) . . ?
C20 C8 H8 119.3 . . ?
C21 C8 H8 119.3 . . ?
C21 C8 C20 121.4(7) . . ?
C2 C9 C51 121.0(7) . . ?
C29 C9 C2 118.0(7) . . ?
C29 C9 C51 120.7(6) . . ?
C51 C10 C21 122.2(7) . . ?
C51 C10 C67 121.8(7) . . ?
C67 C10 C21 115.9(6) . . ?
C5 C12 Br2 118.9(6) . . ?
C24 C12 Br2 120.3(6) . . ?
C24 C12 C5 120.8(7) . . ?
C60 C15 Br3 120.4(6) . . ?
C60 C15 C68 120.6(8) . . ?
C68 C15 Br3 119.0(6) . . ?
C4 C16 H16 119.6 . . ?
C24 C16 C4 120.8(8) . . ?
C24 C16 H16 119.6 . . ?
C1 C18 H18 120.4 . . ?
C29 C18 C1 119.2(7) . . ?
C29 C18 H18 120.4 . . ?
C1 C19 C2 118.8(7) . . ?
C1 C19 H19 120.6 . . ?
C2 C19 H19 120.6 . . ?
C7 C20 C8 119.1(8) . . ?
C7 C20 H20 120.5 . . ?
C8 C20 H20 120.5 . . ?
C8 C21 C10 121.6(6) . . ?
C8 C21 C50 118.1(7) . . ?
C50 C21 C10 120.0(7) . . ?
C12 C24 H24 120.1 . . ?
C16 C24 C12 119.8(7) . . ?
C16 C24 H24 120.1 . . ?
O1 C27 H27A 110.4 . . ?
O1 C27 H27B 110.4 . . ?
O1 C27 C70 106.8(8) . . ?
H27A C27 H27B 108.6 . . ?
C70 C27 H27A 110.4 . . ?
C70 C27 H27B 110.4 . . ?
C9 C29 H29 119.2 . . ?
C18 C29 C9 121.7(7) . . ?
C18 C29 H29 119.2 . . ?
O1 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
O1 C43 C69 107.1(8) . . ?
H43A C43 H43B 108.6 . . ?
C69 C43 H43A 110.3 . . ?
C69 C43 H43B 110.3 . . ?
C7 C44 H44 121.0 . . ?
C50 C44 C7 118.1(7) . . ?
C50 C44 H44 121.0 . . ?
C21 C50 H50 119.1 . . ?
C44 C50 C21 121.8(7) . . ?
C44 C50 H50 119.1 . . ?
C4 C51 C9 114.6(6) . . ?
C10 C51 C4 123.1(7) . . ?
C10 C51 C9 122.2(7) . . ?
C15 C60 H60 120.2 . . ?
C15 C60 C64 119.6(7) . . ?
C64 C60 H60 120.2 . . ?
O2 C61 H61A 110.2 . . ?
O2 C61 H61B 110.2 . . ?
O2 C61 C62 107.5(7) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 C61 102.9(8) . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
C62 C63 H63A 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
C65 C63 C62 101.4(7) . . ?
C65 C63 H63A 111.5 . . ?
C65 C63 H63B 111.5 . . ?
C60 C64 H64 119.6 . . ?
C60 C64 C67 120.9(7) . . ?
C67 C64 H64 119.6 . . ?
O2 C65 C63 105.1(6) . . ?
O2 C65 H65A 110.7 . . ?
O2 C65 H65B 110.7 . . ?
C63 C65 H65A 110.7 . . ?
C63 C65 H65B 110.7 . . ?
H65A C65 H65B 108.8 . . ?
C67 C66 H66 119.4 . . ?
C67 C66 C68 121.1(7) . . ?
C68 C66 H66 119.4 . . ?
C64 C67 C10 120.4(7) . . ?
C66 C67 C10 121.4(7) . . ?
C66 C67 C64 118.2(7) . . ?
C15 C68 H68 120.3 . . ?
C66 C68 C15 119.3(8) . . ?
C66 C68 H68 120.3 . . ?
C43 C69 H69A 111.2 . . ?
C43 C69 H69B 111.2 . . ?
C43 C69 C70 102.8(9) . . ?
H69A C69 H69B 109.1 . . ?
C70 C69 H69A 111.2 . . ?
C70 C69 H69B 111.2 . . ?
C27 C70 C69 103.2(9) . . ?
C27 C70 H70A 111.1 . . ?
C27 C70 H70B 111.1 . . ?
C69 C70 H70A 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.1 . . ?

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
Br1 C1 C18 C29 -178.5(5) . . . . ?
Br1 C1 C19 C2 176.0(5) . . . . ?
Br2 C12 C24 C16 179.6(6) . . . . ?
Br3 C15 C60 C64 -174.5(6) . . . . ?
Br3 C15 C68 C66 174.5(6) . . . . ?
Br4 C7 C20 C8 -176.5(6) . . . . ?
Br4 C7 C44 C50 176.3(6) . . . . ?
O1 C27 C70 C69 27.8(11) . . . . ?
O1 C43 C69 C70 25.9(12) . . . . ?
O2 C61 C62 C63 10.7(10) . . . . ?
C1 C18 C29 C9 2.9(11) . . . . ?
C2 C9 C29 C18 -2.4(11) . . . . ?
C2 C9 C51 C4 57.5(9) . . . . ?
C2 C9 C51 C10 -124.0(8) . . . . ?
C3 C4 C16 C24 -3.1(11) . . . . ?
C3 C4 C51 C9 -134.0(7) . . . . ?
C3 C4 C51 C10 47.5(11) . . . . ?
C3 C5 C12 Br2 179.6(5) . . . . ?
C3 C5 C12 C24 -3.1(11) . . . . ?
C4 C3 C5 C12 0.7(11) . . . . ?
C4 C16 C24 C12 0.8(11) . . . . ?
C5 C3 C4 C16 2.4(11) . . . . ?
C5 C3 C4 C51 -179.3(7) . . . . ?
C5 C12 C24 C16 2.4(12) . . . . ?
C7 C44 C50 C21 0.5(13) . . . . ?
C8 C21 C50 C44 0.8(12) . . . . ?
C9 C2 C19 C1 2.1(11) . . . . ?
C10 C21 C50 C44 -172.8(7) . . . . ?
C15 C60 C64 C67 1.0(12) . . . . ?
C16 C4 C51 C9 44.3(9) . . . . ?
C16 C4 C51 C10 -134.2(8) . . . . ?
C18 C1 C19 C2 -1.7(11) . . . . ?
C19 C1 C18 C29 -0.7(11) . . . . ?
C19 C2 C9 C29 -0.1(11) . . . . ?
C19 C2 C9 C51 -175.0(7) . . . . ?
C20 C7 C44 C50 -1.5(13) . . . . ?
C20 C8 C21 C10 172.4(8) . . . . ?
C20 C8 C21 C50 -1.1(12) . . . . ?
C21 C8 C20 C7 0.1(13) . . . . ?
C21 C10 C51 C4 -166.8(7) . . . . ?
C21 C10 C51 C9 14.8(11) . . . . ?
C21 C10 C67 C64 41.0(10) . . . . ?
C21 C10 C67 C66 -137.1(7) . . . . ?
C27 O1 C43 C69 -9.0(11) . . . . ?
C29 C9 C51 C4 -117.3(7) . . . . ?
C29 C9 C51 C10 61.2(10) . . . . ?
C43 O1 C27 C70 -12.0(11) . . . . ?
C43 C69 C70 C27 -32.1(11) . . . . ?
C44 C7 C20 C8 1.3(13) . . . . ?
C51 C4 C16 C24 178.5(7) . . . . ?
C51 C9 C29 C18 172.5(7) . . . . ?
C51 C10 C21 C8 48.7(11) . . . . ?
C51 C10 C21 C50 -137.9(8) . . . . ?
C51 C10 C67 C64 -135.3(8) . . . . ?
C51 C10 C67 C66 46.5(11) . . . . ?
C60 C15 C68 C66 -3.1(11) . . . . ?
C60 C64 C67 C10 176.8(7) . . . . ?
C60 C64 C67 C66 -5.0(11) . . . . ?
C61 O2 C65 C63 -34.3(10) . . . . ?
C61 C62 C63 C65 -29.6(10) . . . . ?
C62 C63 C65 O2 39.7(10) . . . . ?
C65 O2 C61 C62 14.3(10) . . . . ?
C67 C10 C21 C8 -127.6(8) . . . . ?
C67 C10 C21 C50 45.8(10) . . . . ?
C67 C10 C51 C4 9.3(11) . . . . ?
C67 C10 C51 C9 -169.1(7) . . . . ?
C67 C66 C68 C15 -1.1(11) . . . . ?
C68 C15 C60 C64 3.1(12) . . . . ?
C68 C66 C67 C10 -176.8(7) . . . . ?
C68 C66 C67 C64 5.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tpe-i_sqd
_database_code_depnum_ccdc_archive 'CCDC 1958228'
loop_
_audit_author_name
_audit_author_address
'Zhaosheng Qian'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Tetraiodophenylethene
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 I4, 1.5(H4 O2)'
_chemical_formula_sum            'C26 H22 I4 O3'
_chemical_formula_weight         890.03
_chemical_absolute_configuration ?
_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 0.0033 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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.6191(5)
_cell_length_b                   17.2316(6)
_cell_length_c                   18.9386(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3139.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33612
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.220
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                6654
_reflns_number_total             8873
_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 V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 2427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          4.761
_refine_ls_shift/su_mean         0.309
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+1.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: I1A(0.5) I1B(0.5)
3.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C4BA(H4BA), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1A I 0.0570(4) -0.4504(3) -0.6612(2) 0.0912(8) Uani 0.5 1 d . . P . .
I1B I 0.1142(6) -0.4535(3) -0.6702(2) 0.1319(18) Uani 0.5 1 d . . P . .
I2 I -0.02295(7) -0.00304(3) -1.04651(3) 0.07413(18) Uani 1 1 d . . . . .
I3 I -0.30010(12) -0.32048(7) -1.33880(4) 0.1229(4) Uani 1 1 d . . . . .
I4 I -0.02094(8) -0.78394(3) -1.00120(4) 0.0825(2) Uani 1 1 d . . . . .
C1 C -0.0359(7) -0.3672(3) -0.9862(3) 0.0483(13) Uani 1 1 d . . . . .
C4BA C 0.1114(10) -0.3616(5) -0.8781(4) 0.068(2) Uani 1 1 d . . . . .
H4BA H 0.1729 -0.3296 -0.9024 0.082 Uiso 1 1 calc R . . . .
C2 C -0.0660(7) -0.4181(4) -1.0382(4) 0.0504(14) Uani 1 1 d . . . . .
C3 C -0.0045(8) -0.3906(4) -0.9131(3) 0.0548(16) Uani 1 1 d . . . . .
C4 C -0.0909(10) -0.4398(4) -0.8753(4) 0.0645(19) Uani 1 1 d . . . . .
H4 H -0.1677 -0.4610 -0.8980 0.077 Uiso 1 1 calc R . . . .
C5 C -0.0684(13) -0.4587(5) -0.8056(5) 0.079(3) Uani 1 1 d . . . . .
H5 H -0.1288 -0.4915 -0.7817 0.095 Uiso 1 1 calc R . . . .
C6 C 0.0452(13) -0.4279(5) -0.7726(4) 0.080(3) Uani 1 1 d . . . . .
C7 C 0.1378(12) -0.3788(5) -0.8085(5) 0.084(3) Uani 1 1 d . . . . .
H7 H 0.2153 -0.3584 -0.7857 0.101 Uiso 1 1 calc R . . . .
C8 C -0.0331(7) -0.2816(3) -1.0003(3) 0.0461(11) Uani 1 1 d . . . . .
C9 C 0.0383(8) -0.2515(4) -1.0583(4) 0.0538(15) Uani 1 1 d . . . . .
H9 H 0.0842 -0.2851 -1.0889 0.065 Uiso 1 1 calc R . . . .
C10 C 0.0418(9) -0.1717(4) -1.0709(4) 0.0596(17) Uani 1 1 d . . . . .
H10 H 0.0893 -0.1519 -1.1097 0.071 Uiso 1 1 calc R . . . .
C11 C -0.0265(8) -0.1226(4) -1.0249(4) 0.0547(15) Uani 1 1 d . . . . .
C12 C -0.0952(9) -0.1502(4) -0.9669(4) 0.0564(16) Uani 1 1 d . . . . .
H12 H -0.1408 -0.1163 -0.9364 0.068 Uiso 1 1 calc R . . . .
C13 C -0.0959(8) -0.2299(4) -0.9538(3) 0.0520(14) Uani 1 1 d . . . . .
H13 H -0.1391 -0.2488 -0.9134 0.062 Uiso 1 1 calc R . . . .
C14 C -0.0535(7) -0.5045(4) -1.0296(3) 0.0498(13) Uani 1 1 d . . . . .
C15 C 0.0684(8) -0.5372(4) -1.0027(5) 0.0641(18) Uani 1 1 d . . . . .
H15 H 0.1417 -0.5054 -0.9889 0.077 Uiso 1 1 calc R . . . .
C16 C 0.0797(9) -0.6168(4) -0.9968(5) 0.0657(18) Uani 1 1 d . . . . .
H16 H 0.1613 -0.6391 -0.9799 0.079 Uiso 1 1 calc R . . . .
C17 C -0.0323(9) -0.6635(3) -1.0163(3) 0.0550(15) Uani 1 1 d . . . . .
C18 C -0.1516(8) -0.6313(4) -1.0427(4) 0.0589(16) Uani 1 1 d . . . . .
H18 H -0.2257 -0.6630 -1.0553 0.071 Uiso 1 1 calc R . . . .
C19 C -0.1625(7) -0.5522(4) -1.0505(4) 0.0533(14) Uani 1 1 d . . . . .
H19 H -0.2427 -0.5307 -1.0698 0.064 Uiso 1 1 calc R . . . .
C20 C -0.1215(7) -0.3951(4) -1.1085(3) 0.0495(13) Uani 1 1 d . . . . .
C21 C -0.0555(9) -0.4195(5) -1.1686(4) 0.0652(19) Uani 1 1 d . . . . .
H21 H 0.0228 -0.4509 -1.1652 0.078 Uiso 1 1 calc R . . . .
C22 C -0.1060(13) -0.3973(6) -1.2359(4) 0.081(3) Uani 1 1 d . . . . .
H22 H -0.0585 -0.4116 -1.2767 0.097 Uiso 1 1 calc R . . . .
C23 C -0.2247(10) -0.3546(5) -1.2401(4) 0.067(2) Uani 1 1 d . . . . .
C24 C -0.2958(10) -0.3317(5) -1.1799(4) 0.0654(19) Uani 1 1 d . . . . .
H24 H -0.3782 -0.3038 -1.1836 0.078 Uiso 1 1 calc R . . . .
C25 C -0.2422(9) -0.3511(5) -1.1141(4) 0.0599(17) Uani 1 1 d . . . . .
H25 H -0.2876 -0.3346 -1.0735 0.072 Uiso 1 1 calc R . . . .
O1 O -0.206(3) -0.7374(13) -1.1974(11) 0.206(7) Uiso 1 1 d . . . . .
H1A H -0.1956 -0.7665 -1.1615 0.309 Uiso 1 1 d G . . . .
H1B H -0.1786 -0.7612 -1.2341 0.309 Uiso 1 1 d G . . . .
O2 O -0.052(5) -0.6605(16) -1.2305(18) 0.292(12) Uiso 1 1 d . . . . .
H2A H -0.0006 -0.6843 -1.2601 0.437 Uiso 1 1 d G . . . .
H2B H -0.0113 -0.6189 -1.2177 0.437 Uiso 1 1 d G . . . .
O3 O -0.256(2) -0.2037(16) -0.7966(13) 0.231(9) Uiso 1 1 d . . . . .
H3A H -0.1832 -0.2305 -0.8040 0.347 Uiso 1 1 d G . . . .
H3B H -0.2382 -0.1685 -0.7665 0.347 Uiso 1 1 d G . . . .


_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
I1A I1B 0.578(6) . ?
I1A C6 2.148(8) . ?
I1B C6 2.098(9) . ?
I2 C11 2.100(6) . ?
I3 C23 2.090(7) . ?
I4 C17 2.097(6) . ?
C1 C2 1.350(9) . ?
C1 C3 1.473(9) . ?
C1 C8 1.499(8) . ?
C4BA H4BA 0.9300 . ?
C4BA C3 1.391(11) . ?
C4BA C7 1.374(12) . ?
C2 C14 1.503(9) . ?
C2 C20 1.489(9) . ?
C3 C4 1.387(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(16) . ?
C6 C7 1.404(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(9) . ?
C8 C13 1.390(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(11) . ?
C11 C12 1.369(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(10) . ?
C14 C19 1.390(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(12) . ?
C17 C18 1.369(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(10) . ?
C20 C25 1.391(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(15) . ?
C23 C24 1.387(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(11) . ?
C25 H25 0.9300 . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8496 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8503 . ?

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
I1B I1A C6 77.3(8) . . ?
I1A I1B C6 87.1(9) . . ?
C2 C1 C3 123.4(6) . . ?
C2 C1 C8 120.9(6) . . ?
C3 C1 C8 115.7(5) . . ?
C3 C4BA H4BA 119.1 . . ?
C7 C4BA H4BA 119.0 . . ?
C7 C4BA C3 121.9(9) . . ?
C1 C2 C14 123.2(6) . . ?
C1 C2 C20 123.8(6) . . ?
C20 C2 C14 112.9(5) . . ?
C4BA C3 C1 120.9(7) . . ?
C4 C3 C1 122.1(7) . . ?
C4 C3 C4BA 117.0(7) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.1(9) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 H5 120.8 . . ?
I1B C6 I1A 15.59(19) . . ?
C5 C6 I1A 115.0(7) . . ?
C5 C6 I1B 126.5(7) . . ?
C5 C6 C7 121.3(7) . . ?
C7 C6 I1A 123.4(7) . . ?
C7 C6 I1B 111.9(8) . . ?
C4BA C7 C6 118.5(9) . . ?
C4BA C7 H7 120.8 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C1 121.0(5) . . ?
C9 C8 C13 118.3(5) . . ?
C13 C8 C1 120.6(6) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 I2 118.1(5) . . ?
C12 C11 I2 120.4(5) . . ?
C12 C11 C10 121.5(6) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 121.1(6) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C2 120.4(6) . . ?
C19 C14 C2 119.6(6) . . ?
C19 C14 C15 119.9(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(7) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.4(7) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 I4 119.6(6) . . ?
C18 C17 I4 119.7(5) . . ?
C18 C17 C16 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.4(7) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.8(7) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C2 119.7(6) . . ?
C21 C20 C25 119.4(6) . . ?
C25 C20 C2 120.8(6) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(8) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 I3 119.7(6) . . ?
C22 C23 C24 121.4(7) . . ?
C24 C23 I3 118.9(7) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.0(8) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 120.6(7) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.5 . . ?
H1A O1 H1B 109.4 . . ?
H2A O2 H2B 109.5 . . ?
H3A O3 H3B 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
I1A C6 C7 C4BA -172.7(8) . . . . ?
I1B C6 C7 C4BA 175.3(8) . . . . ?
I2 C11 C12 C13 180.0(6) . . . . ?
I3 C23 C24 C25 -176.9(6) . . . . ?
I4 C17 C18 C19 177.7(6) . . . . ?
C1 C2 C14 C15 -50.3(10) . . . . ?
C1 C2 C14 C19 131.6(8) . . . . ?
C1 C2 C20 C21 126.6(8) . . . . ?
C1 C2 C20 C25 -55.5(10) . . . . ?
C1 C3 C4 C5 -175.9(8) . . . . ?
C1 C8 C9 C10 -179.4(7) . . . . ?
C1 C8 C13 C12 -179.3(7) . . . . ?
C4BA C3 C4 C5 1.7(13) . . . . ?
C2 C1 C3 C4BA 131.1(8) . . . . ?
C2 C1 C3 C4 -51.4(11) . . . . ?
C2 C1 C8 C9 -48.2(10) . . . . ?
C2 C1 C8 C13 135.1(7) . . . . ?
C2 C14 C15 C16 -178.4(8) . . . . ?
C2 C14 C19 C18 -179.9(7) . . . . ?
C2 C20 C21 C22 -179.1(8) . . . . ?
C2 C20 C25 C24 -178.1(7) . . . . ?
C3 C1 C2 C14 -7.9(12) . . . . ?
C3 C1 C2 C20 169.0(7) . . . . ?
C3 C1 C8 C9 132.0(7) . . . . ?
C3 C1 C8 C13 -44.7(9) . . . . ?
C3 C4BA C7 C6 0.8(15) . . . . ?
C3 C4 C5 C6 -0.5(15) . . . . ?
C4 C5 C6 I1A 173.2(7) . . . . ?
C4 C5 C6 I1B -174.6(7) . . . . ?
C4 C5 C6 C7 -0.6(15) . . . . ?
C5 C6 C7 C4BA 0.5(16) . . . . ?
C7 C4BA C3 C1 175.8(8) . . . . ?
C7 C4BA C3 C4 -1.8(13) . . . . ?
C8 C1 C2 C14 172.3(6) . . . . ?
C8 C1 C2 C20 -10.8(11) . . . . ?
C8 C1 C3 C4BA -49.1(10) . . . . ?
C8 C1 C3 C4 128.4(7) . . . . ?
C8 C9 C10 C11 0.2(12) . . . . ?
C9 C8 C13 C12 3.9(11) . . . . ?
C9 C10 C11 I2 -178.7(6) . . . . ?
C9 C10 C11 C12 1.1(12) . . . . ?
C10 C11 C12 C13 0.1(12) . . . . ?
C11 C12 C13 C8 -2.7(11) . . . . ?
C13 C8 C9 C10 -2.6(11) . . . . ?
C14 C2 C20 C21 -56.2(9) . . . . ?
C14 C2 C20 C25 121.7(7) . . . . ?
C14 C15 C16 C17 -1.4(13) . . . . ?
C15 C14 C19 C18 2.0(11) . . . . ?
C15 C16 C17 I4 -176.0(7) . . . . ?
C15 C16 C17 C18 1.4(12) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C17 C18 C19 C14 -2.0(11) . . . . ?
C19 C14 C15 C16 -0.3(12) . . . . ?
C20 C2 C14 C15 132.6(7) . . . . ?
C20 C2 C14 C19 -45.6(9) . . . . ?
C20 C21 C22 C23 -3.3(14) . . . . ?
C21 C20 C25 C24 -0.2(12) . . . . ?
C21 C22 C23 I3 179.6(7) . . . . ?
C21 C22 C23 C24 0.9(14) . . . . ?
C22 C23 C24 C25 1.8(13) . . . . ?
C23 C24 C25 C20 -2.1(12) . . . . ?
C25 C20 C21 C22 3.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1948855'
loop_
_audit_author_name
_audit_author_address
'Zhaosheng Qian'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Cl4'
_chemical_formula_sum            'C26 H16 Cl4'
_chemical_formula_weight         470.19
_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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.1695(10)
_cell_length_b                   9.8843(5)
_cell_length_c                   23.3874(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.701(2)
_cell_angle_gamma                90
_cell_volume                     4657.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60267
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.338
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      298.32
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6934
_reflns_number_total             8465
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²+2.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C43(H43), C28(H28), C38(H38), C14(H14), C44(H44), C35(H35),
 C37(H37), C41(H41), C31(H31), C17(H17), C15(H15), C32(H32), C5(H5), C3(H3),
 C29(H29), C18(H18), C23(H23), C12(H12), C20(H20), C47(H47), C24(H24), C49(H49),
  C34(H34), C11(H11), C46(H46), C9(H9), C50(H50), C40(H40), C2(H2), C6(H6),
 C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.36476(5) 0.24888(10) 0.09560(4) 0.0750(3) Uani 1 1 d . . . . .
Cl6 Cl 0.56364(4) 0.45438(11) -0.27545(4) 0.0786(3) Uani 1 1 d . . . . .
Cl4 Cl 0.05991(6) 0.68253(12) 0.01935(4) 0.0852(3) Uani 1 1 d . . . . .
Cl5 Cl 0.13117(5) 0.69365(14) -0.11996(4) 0.0917(4) Uani 1 1 d . . . . .
Cl2 Cl 0.22341(9) 0.18262(15) 0.50955(5) 0.1132(5) Uani 1 1 d . . . . .
Cl1 Cl -0.11399(6) 0.56630(16) 0.40842(6) 0.1088(4) Uani 1 1 d . . . . .
Cl8 Cl 0.02091(7) 1.04913(17) -0.42140(6) 0.1216(6) Uani 1 1 d . . . . .
Cl7 Cl 0.44868(6) 0.60817(15) -0.57339(4) 0.1057(4) Uani 1 1 d . . . . .
C26 C 0.10255(13) 0.4253(3) 0.25077(12) 0.0472(6) Uani 1 1 d . . . . .
C52 C 0.27720(13) 0.7505(3) -0.37941(11) 0.0443(6) Uani 1 1 d . . . . .
C21 C 0.03617(14) 0.4606(3) 0.15888(13) 0.0519(7) Uani 1 1 d . . . . .
H21 H 0.0044 0.4019 0.1722 0.062 Uiso 1 1 calc R . . . .
C42 C 0.31639(14) 0.7150(3) -0.43013(11) 0.0467(6) Uani 1 1 d . . . . .
C30 C 0.25453(13) 0.7142(3) -0.27591(11) 0.0437(6) Uani 1 1 d . . . . .
C43 C 0.33836(16) 0.8136(3) -0.46665(13) 0.0553(7) Uani 1 1 d . . . . .
H43 H 0.3260 0.9032 -0.4613 0.066 Uiso 1 1 calc R . . . .
C36 C 0.36443(13) 0.6506(3) -0.31339(11) 0.0431(6) Uani 1 1 d . . . . .
C25 C 0.15757(13) 0.3532(3) 0.26668(12) 0.0462(6) Uani 1 1 d . . . . .
C27 C 0.17800(15) 0.7016(3) -0.18041(13) 0.0561(7) Uani 1 1 d . . . . .
C51 C 0.29741(13) 0.7105(3) -0.32654(11) 0.0435(6) Uani 1 1 d . . . . .
C28 C 0.15436(15) 0.6452(4) -0.23097(13) 0.0574(7) Uani 1 1 d . . . . .
H28 H 0.1132 0.6027 -0.2332 0.069 Uiso 1 1 calc R . . . .
C38 C 0.48340(15) 0.6504(3) -0.31994(13) 0.0560(7) Uani 1 1 d . . . . .
H38 H 0.5217 0.6912 -0.3323 0.067 Uiso 1 1 calc R . . . .
C16 C 0.20861(13) 0.3176(3) 0.22503(12) 0.0459(6) Uani 1 1 d . . . . .
C14 C 0.32330(14) 0.3196(3) 0.19926(14) 0.0550(7) Uani 1 1 d . . . . .
H14 H 0.3677 0.3372 0.2089 0.066 Uiso 1 1 calc R . . . .
C48 C 0.21497(14) 0.8277(3) -0.39191(11) 0.0460(6) Uani 1 1 d . . . . .
C22 C 0.09312(13) 0.4875(3) 0.19302(12) 0.0465(6) Uani 1 1 d . . . . .
C44 C 0.37864(18) 0.7806(4) -0.51124(14) 0.0661(9) Uani 1 1 d . . . . .
H44 H 0.3937 0.8477 -0.5353 0.079 Uiso 1 1 calc R . . . .
C35 C 0.37068(15) 0.5323(3) -0.28155(13) 0.0549(7) Uani 1 1 d . . . . .
H35 H 0.3327 0.4924 -0.2680 0.066 Uiso 1 1 calc R . . . .
C37 C 0.42203(14) 0.7089(3) -0.33185(13) 0.0528(7) Uani 1 1 d . . . . .
H37 H 0.4194 0.7890 -0.3527 0.063 Uiso 1 1 calc R . . . .
C41 C 0.33273(19) 0.5814(3) -0.44050(14) 0.0621(8) Uani 1 1 d . . . . .
H41 H 0.3171 0.5136 -0.4171 0.074 Uiso 1 1 calc R . . . .
C31 C 0.27682(13) 0.7704(3) -0.22423(12) 0.0485(6) Uani 1 1 d . . . . .
H31 H 0.3181 0.8123 -0.2217 0.058 Uiso 1 1 calc R . . . .
C17 C 0.19197(14) 0.2636(3) 0.17160(14) 0.0546(7) Uani 1 1 d . . . . .
H17 H 0.1478 0.2430 0.1621 0.066 Uiso 1 1 calc R . . . .
C15 C 0.27541(14) 0.3428(3) 0.23874(14) 0.0518(7) Uani 1 1 d . . . . .
H15 H 0.2881 0.3756 0.2749 0.062 Uiso 1 1 calc R . . . .
C13 C 0.30509(15) 0.2711(3) 0.14626(13) 0.0508(7) Uani 1 1 d . . . . .
C10 C 0.17251(14) 0.3094(3) 0.32732(12) 0.0475(6) Uani 1 1 d . . . . .
C19 C 0.07261(16) 0.6081(3) 0.08639(13) 0.0540(7) Uani 1 1 d . . . . .
C32 C 0.23899(15) 0.7656(3) -0.17622(13) 0.0539(7) Uani 1 1 d . . . . .
H32 H 0.2543 0.8047 -0.1419 0.065 Uiso 1 1 calc R . . . .
C4 C 0.04816(14) 0.4552(3) 0.29008(12) 0.0496(6) Uani 1 1 d . . . . .
C5 C 0.02149(17) 0.3587(4) 0.32531(16) 0.0646(8) Uani 1 1 d . . . . .
H5 H 0.0373 0.2703 0.3246 0.078 Uiso 1 1 calc R . . . .
C3 C 0.02136(16) 0.5851(3) 0.29056(15) 0.0592(7) Uani 1 1 d . . . . .
H3 H 0.0368 0.6502 0.2657 0.071 Uiso 1 1 calc R . . . .
C29 C 0.19245(14) 0.6522(3) -0.27863(12) 0.0512(7) Uani 1 1 d . . . . .
H29 H 0.1763 0.6150 -0.3130 0.061 Uiso 1 1 calc R . . . .
C18 C 0.23945(16) 0.2397(3) 0.13192(14) 0.0583(7) Uani 1 1 d . . . . .
H18 H 0.2275 0.2031 0.0963 0.070 Uiso 1 1 calc R . . . .
C23 C 0.13904(14) 0.5779(3) 0.17240(13) 0.0531(7) Uani 1 1 d . . . . .
H23 H 0.1772 0.5979 0.1947 0.064 Uiso 1 1 calc R . . . .
C1 C -0.05177(18) 0.5237(4) 0.36247(16) 0.0716(10) Uani 1 1 d . . . . .
C12 C 0.19708(19) 0.1360(3) 0.39705(16) 0.0660(8) Uani 1 1 d . . . . .
H12 H 0.2028 0.0448 0.4059 0.079 Uiso 1 1 calc R . . . .
C20 C 0.02599(15) 0.5194(3) 0.10560(13) 0.0558(7) Uani 1 1 d . . . . .
H20 H -0.0119 0.4994 0.0830 0.067 Uiso 1 1 calc R . . . .
C47 C 0.19824(16) 0.9367(3) -0.35778(13) 0.0556(7) Uani 1 1 d . . . . .
H47 H 0.2272 0.9635 -0.3278 0.067 Uiso 1 1 calc R . . . .
C24 C 0.12926(16) 0.6389(3) 0.11948(15) 0.0587(7) Uani 1 1 d . . . . .
H24 H 0.1603 0.6996 0.1063 0.070 Uiso 1 1 calc R . . . .
C49 C 0.17225(16) 0.7959(3) -0.43812(12) 0.0571(7) Uani 1 1 d . . . . .
H49 H 0.1835 0.7266 -0.4628 0.068 Uiso 1 1 calc R . . . .
C7 C 0.20262(18) 0.2313(4) 0.43937(14) 0.0649(8) Uani 1 1 d . . . . .
C33 C 0.48722(14) 0.5322(3) -0.28981(12) 0.0522(7) Uani 1 1 d . . . . .
C34 C 0.43129(16) 0.4721(3) -0.26937(15) 0.0600(8) Uani 1 1 d . . . . .
H34 H 0.4345 0.3929 -0.2479 0.072 Uiso 1 1 calc R . . . .
C11 C 0.18302(16) 0.1753(3) 0.34117(14) 0.0569(7) Uani 1 1 d . . . . .
H11 H 0.1806 0.1102 0.3124 0.068 Uiso 1 1 calc R . . . .
C46 C 0.13896(18) 1.0061(4) -0.36795(14) 0.0650(9) Uani 1 1 d . . . . .
H46 H 0.1281 1.0784 -0.3447 0.078 Uiso 1 1 calc R . . . .
C39 C 0.39592(18) 0.6481(4) -0.51927(13) 0.0655(9) Uani 1 1 d . . . . .
C45 C 0.09692(18) 0.9674(4) -0.41215(14) 0.0659(9) Uani 1 1 d . . . . .
C9 C 0.1784(2) 0.4026(3) 0.37076(15) 0.0722(10) Uani 1 1 d . . . . .
H9 H 0.1718 0.4936 0.3622 0.087 Uiso 1 1 calc R . . . .
C50 C 0.11341(18) 0.8648(4) -0.44838(14) 0.0675(9) Uani 1 1 d . . . . .
H50 H 0.0852 0.8420 -0.4795 0.081 Uiso 1 1 calc R . . . .
C40 C 0.3723(2) 0.5472(4) -0.48555(15) 0.0738(10) Uani 1 1 d . . . . .
H40 H 0.3825 0.4572 -0.4926 0.089 Uiso 1 1 calc R . . . .
C2 C -0.02783(18) 0.6192(4) 0.32727(16) 0.0684(9) Uani 1 1 d . . . . .
H2 H -0.0444 0.7070 0.3278 0.082 Uiso 1 1 calc R . . . .
C6 C -0.0284(2) 0.3916(4) 0.36159(18) 0.0770(10) Uani 1 1 d . . . . .
H6 H -0.0459 0.3261 0.3851 0.092 Uiso 1 1 calc R . . . .
C8 C 0.1937(3) 0.3657(4) 0.42661(16) 0.0814(12) Uani 1 1 d . . . . .
H8 H 0.1980 0.4309 0.4552 0.098 Uiso 1 1 calc R . . . .


_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 C13 1.742(3) . ?
Cl6 C33 1.741(3) . ?
Cl4 C19 1.740(3) . ?
Cl5 C27 1.739(3) . ?
Cl2 C7 1.742(3) . ?
Cl1 C1 1.742(3) . ?
Cl8 C45 1.737(3) . ?
Cl7 C39 1.737(3) . ?
C26 C25 1.356(4) . ?
C26 C22 1.488(4) . ?
C26 C4 1.494(4) . ?
C52 C42 1.498(3) . ?
C52 C51 1.343(4) . ?
C52 C48 1.486(4) . ?
C21 C22 1.393(4) . ?
C21 C20 1.382(4) . ?
C42 C43 1.383(4) . ?
C42 C41 1.385(4) . ?
C30 C51 1.499(3) . ?
C30 C31 1.386(4) . ?
C30 C29 1.393(4) . ?
C43 C44 1.391(4) . ?
C36 C51 1.494(4) . ?
C36 C35 1.389(4) . ?
C36 C37 1.384(4) . ?
C25 C16 1.492(4) . ?
C25 C10 1.500(4) . ?
C27 C28 1.372(5) . ?
C27 C32 1.383(4) . ?
C28 C29 1.385(4) . ?
C38 C37 1.383(4) . ?
C38 C33 1.365(5) . ?
C16 C17 1.385(4) . ?
C16 C15 1.393(4) . ?
C14 C15 1.386(4) . ?
C14 C13 1.363(5) . ?
C48 C47 1.392(4) . ?
C48 C49 1.386(4) . ?
C22 C23 1.390(4) . ?
C44 C39 1.370(5) . ?
C35 C34 1.377(4) . ?
C41 C40 1.393(5) . ?
C31 C32 1.388(4) . ?
C17 C18 1.385(4) . ?
C13 C18 1.386(5) . ?
C10 C11 1.379(4) . ?
C10 C9 1.372(4) . ?
C19 C20 1.376(4) . ?
C19 C24 1.383(5) . ?
C4 C5 1.386(4) . ?
C4 C3 1.394(4) . ?
C5 C6 1.385(5) . ?
C3 C2 1.384(5) . ?
C23 C24 1.382(5) . ?
C1 C2 1.357(6) . ?
C1 C6 1.388(6) . ?
C12 C7 1.367(5) . ?
C12 C11 1.380(5) . ?
C47 C46 1.389(4) . ?
C49 C50 1.380(5) . ?
C7 C8 1.372(5) . ?
C33 C34 1.380(5) . ?
C46 C45 1.361(5) . ?
C39 C40 1.371(6) . ?
C45 C50 1.372(5) . ?
C9 C8 1.377(5) . ?

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 C26 C22 122.3(2) . . ?
C25 C26 C4 123.4(3) . . ?
C22 C26 C4 114.2(2) . . ?
C51 C52 C42 120.8(2) . . ?
C51 C52 C48 123.3(2) . . ?
C48 C52 C42 115.9(2) . . ?
C20 C21 C22 121.3(3) . . ?
C43 C42 C52 121.4(3) . . ?
C43 C42 C41 118.6(3) . . ?
C41 C42 C52 120.1(3) . . ?
C31 C30 C51 121.5(2) . . ?
C31 C30 C29 118.0(2) . . ?
C29 C30 C51 120.3(2) . . ?
C42 C43 C44 120.9(3) . . ?
C35 C36 C51 120.2(2) . . ?
C37 C36 C51 122.4(2) . . ?
C37 C36 C35 117.5(3) . . ?
C26 C25 C16 121.7(3) . . ?
C26 C25 C10 122.4(2) . . ?
C16 C25 C10 115.8(2) . . ?
C28 C27 Cl5 120.2(2) . . ?
C28 C27 C32 121.3(3) . . ?
C32 C27 Cl5 118.6(2) . . ?
C52 C51 C30 124.0(2) . . ?
C52 C51 C36 122.6(2) . . ?
C36 C51 C30 113.4(2) . . ?
C27 C28 C29 119.3(3) . . ?
C33 C38 C37 119.3(3) . . ?
C17 C16 C25 122.3(2) . . ?
C17 C16 C15 117.9(3) . . ?
C15 C16 C25 119.8(3) . . ?
C13 C14 C15 119.8(3) . . ?
C47 C48 C52 120.7(3) . . ?
C49 C48 C52 121.7(3) . . ?
C49 C48 C47 117.6(3) . . ?
C21 C22 C26 120.5(3) . . ?
C23 C22 C26 121.5(3) . . ?
C23 C22 C21 118.0(3) . . ?
C39 C44 C43 119.2(3) . . ?
C34 C35 C36 122.1(3) . . ?
C38 C37 C36 121.3(3) . . ?
C42 C41 C40 120.9(3) . . ?
C30 C31 C32 121.6(3) . . ?
C18 C17 C16 121.6(3) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C13 Cl3 119.8(2) . . ?
C14 C13 C18 120.8(3) . . ?
C18 C13 Cl3 119.3(2) . . ?
C11 C10 C25 121.4(3) . . ?
C9 C10 C25 120.9(3) . . ?
C9 C10 C11 117.7(3) . . ?
C20 C19 Cl4 119.3(2) . . ?
C20 C19 C24 121.1(3) . . ?
C24 C19 Cl4 119.6(2) . . ?
C27 C32 C31 118.7(3) . . ?
C5 C4 C26 123.1(3) . . ?
C5 C4 C3 117.9(3) . . ?
C3 C4 C26 118.9(3) . . ?
C6 C5 C4 121.0(3) . . ?
C2 C3 C4 121.3(3) . . ?
C28 C29 C30 121.1(3) . . ?
C17 C18 C13 118.8(3) . . ?
C24 C23 C22 121.4(3) . . ?
C2 C1 Cl1 119.6(3) . . ?
C2 C1 C6 121.0(3) . . ?
C6 C1 Cl1 119.5(3) . . ?
C7 C12 C11 119.9(3) . . ?
C19 C20 C21 119.2(3) . . ?
C46 C47 C48 120.9(3) . . ?
C23 C24 C19 119.0(3) . . ?
C50 C49 C48 121.4(3) . . ?
C12 C7 Cl2 120.0(3) . . ?
C12 C7 C8 120.3(3) . . ?
C8 C7 Cl2 119.7(3) . . ?
C38 C33 Cl6 120.4(2) . . ?
C38 C33 C34 121.4(3) . . ?
C34 C33 Cl6 118.2(2) . . ?
C35 C34 C33 118.3(3) . . ?
C10 C11 C12 121.0(3) . . ?
C45 C46 C47 119.5(3) . . ?
C44 C39 Cl7 119.1(3) . . ?
C44 C39 C40 121.3(3) . . ?
C40 C39 Cl7 119.7(3) . . ?
C46 C45 Cl8 118.6(3) . . ?
C46 C45 C50 121.1(3) . . ?
C50 C45 Cl8 120.3(3) . . ?
C10 C9 C8 122.2(3) . . ?
C45 C50 C49 119.3(3) . . ?
C39 C40 C41 119.1(3) . . ?
C1 C2 C3 119.5(3) . . ?
C5 C6 C1 119.2(4) . . ?
C7 C8 C9 118.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
