# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c3_ccl4_collect
_database_code_depnum_ccdc_archive 'CCDC 2164020'
loop_
_audit_author_name
_audit_author_address
'Ying Zhang'
;SYSU
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_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         '2(C27 H18 Cl2 F2 O4)'
_chemical_formula_sum            'C54 H36 Cl4 F4 O8'
_chemical_formula_weight         1030.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H40 Cl4 O12 '
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9175(3)
_cell_length_b                   10.7651(4)
_cell_length_c                   14.7038(6)
_cell_angle_alpha                71.582(3)
_cell_angle_beta                 76.336(3)
_cell_angle_gamma                82.757(3)
_cell_volume                     1153.60(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1720
_cell_measurement_theta_min      4.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10917
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.337
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  22.00   0.50    0.50    --    0.00 -82.00  30.00  106
  2  ω    -32.00  22.00   0.50    0.50    --    0.00 -82.00-180.00  108
  3  ω    -31.00  31.00   0.50    0.50    --    0.00 -82.00 -60.00  124
  4  ω    -16.00  14.00   0.50    0.50    --    0.00 -82.00 -90.00   60
  5  ω    -31.00   3.00   0.50    0.50    --    0.00 -82.00  60.00   68
  6  ω     -9.00  19.00   0.50    0.50    --    0.00 -82.00 120.00   56
  7  ω     20.00 125.00   0.50    1.00    --   95.80 -82.00-150.00  210
  8  ω     10.00  86.00   0.50    1.00    --   95.80 -30.00 -30.00  152
  9  ω     51.00 118.00   0.50    1.00    --   95.80 -82.00 -60.00  134
 10  ω     91.00 118.00   0.50    1.00    --   95.80 -82.00 120.00   54
 11  ω     93.00 120.00   0.50    1.00    --   95.80 -82.00   0.00   54
 12  ω     13.00 102.00   0.50    1.00    --   95.80 -61.00-150.00  178
 13  ω      8.00 127.00   0.50    1.00    --   95.80 -82.00  60.00  238
 14  ω     49.00 101.00   0.50    1.00    --   95.80 -61.00 -60.00  104
 15  ω      7.00  38.00   0.50    1.00    --   95.80 -61.00 -60.00   62
 16  ω     31.00 116.00   0.50    1.00    --   95.80 -61.00  60.00  170
 17  ω     84.00 112.00   0.50    1.00    --   95.80 -30.00  60.00   56
 18  ω      6.00 110.00   0.50    1.00    --   95.80 -15.00-150.00  208
 19  ω     26.00  51.00   0.50    1.00    --   95.80 -30.00  60.00   50
 20  ω     25.00  54.00   0.50    1.00    --   95.80 -77.00 120.00   58
 21  ω    114.00 178.00   0.50    1.00    --   95.80   0.00 -90.00  128
 22  ω     13.00 112.00   0.50    1.00    --   95.80   0.00 -90.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1330981000
_diffrn_orient_matrix_UB_12      0.1020780000
_diffrn_orient_matrix_UB_13      -0.0473128000
_diffrn_orient_matrix_UB_21      -0.1366655000
_diffrn_orient_matrix_UB_22      -0.1044883000
_diffrn_orient_matrix_UB_23      0.0374311000
_diffrn_orient_matrix_UB_31      -0.0618891000
_diffrn_orient_matrix_UB_32      0.0385221000
_diffrn_orient_matrix_UB_33      0.0954478000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3720
_reflns_number_total             4504
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.106
_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)+(0.0485P)²+0.7599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C22(H22), C15(H15), C23(H23), C20(H20), C14(H14), C19(H19)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.56742(8) 0.83974(6) 0.78864(4) 0.03091(15) Uani 1 1 d . . . . .
Cl1 Cl 0.74010(9) 0.95923(6) 0.56819(4) 0.03783(17) Uani 1 1 d . . . . .
F1 F 0.99251(19) 0.94078(14) 0.14505(9) 0.0341(3) Uani 1 1 d . . . . .
F2 F 1.00767(19) 0.18430(15) 0.18181(10) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.4110(2) 0.18330(16) 0.92043(12) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.6640(2) 0.31863(18) 0.97303(12) 0.0316(4) Uani 1 1 d . . . . .
O1 O 0.8208(2) 0.32775(17) 0.82287(12) 0.0334(4) Uani 1 1 d . . . . .
O3 O 0.2357(2) 0.35003(18) 0.95559(14) 0.0408(5) Uani 1 1 d . . . . .
C18 C 0.8143(3) 0.3804(2) 0.38610(16) 0.0248(5) Uani 1 1 d . . . . .
C24 C 0.3689(3) 0.3102(2) 0.91286(17) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.6742(3) 0.5892(2) 0.58162(16) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.9653(3) 0.8169(2) 0.40641(17) 0.0282(5) Uani 1 1 d . . . . .
H11 H 1.0352 0.8048 0.4516 0.034 Uiso 1 1 calc R . . . .
C16 C 0.7137(3) 0.5092(2) 0.51643(17) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.7937(3) 0.7803(2) 0.43905(16) 0.0246(5) Uani 1 1 d . . . . .
C12 C 1.0331(3) 0.8711(2) 0.30742(17) 0.0295(5) Uani 1 1 d . . . . .
H12 H 1.1475 0.8961 0.2856 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5651(3) 0.6156(2) 0.74322(16) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.9276(3) 0.8871(2) 0.24233(16) 0.0278(5) Uani 1 1 d . . . . .
C6 C 0.5968(3) 0.5379(2) 0.68061(16) 0.0242(5) Uani 1 1 d . . . . .
C21 C 0.9416(3) 0.2496(2) 0.24881(17) 0.0283(5) Uani 1 1 d . . . . .
C2 C 0.7188(3) 0.7217(2) 0.54534(16) 0.0249(5) Uani 1 1 d . . . . .
C17 C 0.7548(3) 0.4479(2) 0.45856(16) 0.0253(5) Uani 1 1 d . . . . .
C22 C 0.8230(3) 0.1899(2) 0.33121(17) 0.0277(5) Uani 1 1 d . . . . .
H22 H 0.7868 0.1070 0.3405 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5139(3) 0.3957(2) 0.84384(16) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.6863(3) 0.7968(2) 0.61024(17) 0.0271(5) Uani 1 1 d . . . . .
C9 C 0.4789(3) 0.5401(2) 0.84506(16) 0.0269(5) Uani 1 1 d . . . . .
H9A H 0.3550 0.5633 0.8582 0.032 Uiso 1 1 calc R . . . .
H9B H 0.5304 0.5557 0.8938 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6848(3) 0.3427(2) 0.87635(16) 0.0244(5) Uani 1 1 d . . . . .
C4 C 0.6094(3) 0.7446(2) 0.70865(17) 0.0263(5) Uani 1 1 d . . . . .
C15 C 0.6910(3) 0.7985(2) 0.37056(17) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.5765 0.7739 0.3916 0.034 Uiso 1 1 calc R . . . .
C23 C 0.7590(3) 0.2562(2) 0.39987(17) 0.0272(5) Uani 1 1 d . . . . .
H23 H 0.6780 0.2177 0.4560 0.033 Uiso 1 1 calc R . . . .
C20 C 0.9959(3) 0.3737(2) 0.23059(17) 0.0311(5) Uani 1 1 d . . . . .
H20 H 1.0734 0.4124 0.1729 0.037 Uiso 1 1 calc R . . . .
C14 C 0.7571(3) 0.8528(2) 0.27135(17) 0.0306(5) Uani 1 1 d . . . . .
H14 H 0.6882 0.8658 0.2256 0.037 Uiso 1 1 calc R . . . .
C19 C 0.9327(3) 0.4392(2) 0.29999(18) 0.0299(5) Uani 1 1 d . . . . .
H19 H 0.9688 0.5224 0.2895 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5341(3) 0.4026(2) 0.73455(16) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.6186 0.3359 0.7174 0.032 Uiso 1 1 calc R . . . .
H7B H 0.4238 0.3922 0.7207 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2877(3) 0.0926(3) 0.99059(18) 0.0327(5) Uani 1 1 d . . . . .
H25A H 0.1788 0.1074 0.9698 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.2703 0.1060 1.0537 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.3324 0.0043 0.9948 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.8191(3) 0.2696(3) 1.0128(2) 0.0371(6) Uani 1 1 d . . . . .
H27A H 0.8734 0.1972 0.9896 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.7875 0.2409 1.0830 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.8989 0.3382 0.9919 0.056 Uiso 1 1 calc GR . . . .


_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
Cl2 C4 1.741(2) . ?
Cl1 C3 1.732(2) . ?
F1 C13 1.360(3) . ?
F2 C21 1.356(3) . ?
O4 C24 1.341(3) . ?
O4 C25 1.449(3) . ?
O2 C26 1.335(3) . ?
O2 C27 1.452(3) . ?
O1 C26 1.200(3) . ?
O3 C24 1.198(3) . ?
C18 C17 1.432(3) . ?
C18 C23 1.399(3) . ?
C18 C19 1.402(3) . ?
C24 C8 1.523(3) . ?
C1 C16 1.438(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.415(3) . ?
C11 C10 1.393(3) . ?
C11 C12 1.386(3) . ?
C16 C17 1.199(3) . ?
C10 C2 1.492(3) . ?
C10 C15 1.391(3) . ?
C12 C13 1.371(3) . ?
C5 C6 1.390(3) . ?
C5 C9 1.502(3) . ?
C5 C4 1.380(3) . ?
C13 C14 1.376(3) . ?
C6 C7 1.505(3) . ?
C21 C22 1.373(3) . ?
C21 C20 1.381(3) . ?
C2 C3 1.397(3) . ?
C22 C23 1.381(3) . ?
C8 C9 1.550(3) . ?
C8 C26 1.524(3) . ?
C8 C7 1.555(3) . ?
C3 C4 1.392(3) . ?
C15 C14 1.386(3) . ?
C20 C19 1.383(3) . ?

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
C24 O4 C25 115.21(18) . . ?
C26 O2 C27 115.72(18) . . ?
C23 C18 C17 121.5(2) . . ?
C23 C18 C19 119.1(2) . . ?
C19 C18 C17 119.3(2) . . ?
O4 C24 C8 110.84(18) . . ?
O3 C24 O4 124.2(2) . . ?
O3 C24 C8 125.0(2) . . ?
C6 C1 C16 121.5(2) . . ?
C6 C1 C2 119.3(2) . . ?
C2 C1 C16 119.2(2) . . ?
C12 C11 C10 120.7(2) . . ?
C17 C16 C1 175.9(2) . . ?
C11 C10 C2 121.4(2) . . ?
C15 C10 C11 118.9(2) . . ?
C15 C10 C2 119.7(2) . . ?
C13 C12 C11 118.5(2) . . ?
C6 C5 C9 110.9(2) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 C9 128.5(2) . . ?
F1 C13 C12 119.0(2) . . ?
F1 C13 C14 118.3(2) . . ?
C12 C13 C14 122.7(2) . . ?
C1 C6 C7 128.7(2) . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 C7 110.67(19) . . ?
F2 C21 C22 118.6(2) . . ?
F2 C21 C20 118.4(2) . . ?
C22 C21 C20 123.0(2) . . ?
C1 C2 C10 120.2(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C10 121.0(2) . . ?
C16 C17 C18 175.9(2) . . ?
C21 C22 C23 118.2(2) . . ?
C24 C8 C9 111.49(18) . . ?
C24 C8 C26 108.71(18) . . ?
C24 C8 C7 113.57(18) . . ?
C9 C8 C7 104.70(18) . . ?
C26 C8 C9 108.83(18) . . ?
C26 C8 C7 109.40(18) . . ?
C2 C3 Cl1 119.85(18) . . ?
C4 C3 Cl1 118.68(18) . . ?
C4 C3 C2 121.5(2) . . ?
C5 C9 C8 102.95(18) . . ?
O2 C26 C8 110.52(18) . . ?
O1 C26 O2 124.2(2) . . ?
O1 C26 C8 125.3(2) . . ?
C5 C4 Cl2 119.53(18) . . ?
C5 C4 C3 119.4(2) . . ?
C3 C4 Cl2 121.07(18) . . ?
C14 C15 C10 120.9(2) . . ?
C22 C23 C18 120.9(2) . . ?
C21 C20 C19 118.6(2) . . ?
C13 C14 C15 118.2(2) . . ?
C20 C19 C18 120.2(2) . . ?
C6 C7 C8 102.83(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.661
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_c4_ccl4_collect-2
_database_code_depnum_ccdc_archive 'CCDC 2164026'
loop_
_audit_author_name
_audit_author_address
'Ying Zhang'
;SYSU
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_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         '2(C27 H20 Cl2 O4)'
_chemical_formula_sum            'C54 H40 Cl4 O8'
_chemical_formula_weight         958.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H44 O8 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1092(3)
_cell_length_b                   10.3061(4)
_cell_length_c                   11.5747(5)
_cell_angle_alpha                89.965(3)
_cell_angle_beta                 75.580(3)
_cell_angle_gamma                78.193(3)
_cell_volume                     1141.61(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.0440
_cell_measurement_theta_min      4.3980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11410
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.374
_diffrn_reflns_theta_min         3.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   4.00   0.50    1.00    --    0.00 -82.00 -90.00   72
  2  ω    -23.00  11.00   0.50    1.00    --    0.00 -82.00-180.00   68
  3  ω    -44.00  27.00   0.50    1.00    --    0.00 -77.00  90.00  142
  4  ω    -28.00  15.00   0.50    1.00    --    0.00 -82.00  60.00   86
  5  ω    -31.00  22.00   0.50    1.00    --    0.00 -82.00 -30.00  106
  6  ω     -8.00  19.00   0.50    1.00    --    0.00 -82.00-150.00   54
  7  ω     72.00 102.00   0.50    3.50    --   95.80 -61.00-120.00   60
  8  ω     14.00 116.00   0.50    3.50    --   95.80 -61.00-180.00  204
  9  ω     10.00  62.00   0.50    3.50    --   95.80 -30.00  30.00  104
 10  ω     11.00 104.00   0.50    3.50    --   95.80 -61.00  30.00  186
 11  ω     32.00  97.00   0.50    3.50    --   95.80 -82.00-180.00  130
 12  ω      7.00  57.00   0.50    3.50    --   95.80 -61.00-120.00  100
 13  ω      8.00 124.00   0.50    3.50    --   95.80 -82.00  30.00  232
 14  ω      7.00  84.00   0.50    3.50    --   95.80 -15.00-150.00  154
 15  ω     90.00 115.00   0.50    3.50    --   95.80 -45.00 -30.00   50
 16  ω      7.00  54.00   0.50    3.50    --   95.80 -45.00 -30.00   94
 17  ω     76.00 177.00   0.50    3.50    --   95.80  15.00 150.00  202
 18  ω     98.00 125.00   0.50    3.50    --   95.80 -82.00  60.00   54
 19  ω     76.00 111.00   0.50    3.50    --   95.80 -30.00  30.00   70
 20  ω     69.00 120.00   0.50    3.50    --   95.80 -82.00-120.00  102
 21  ω     16.00 110.00   0.50    3.50    --   95.80 -30.00 120.00  188
 22  ω     81.00 106.00   0.50    3.50    --   95.80 -82.00  90.00   50
 23  ω      9.00 109.00   0.50    3.50    --   95.80 -82.00 -60.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160553000
_diffrn_orient_matrix_UB_12      -0.1131839000
_diffrn_orient_matrix_UB_13      -0.0926041000
_diffrn_orient_matrix_UB_21      0.1520036000
_diffrn_orient_matrix_UB_22      -0.0517602000
_diffrn_orient_matrix_UB_23      0.0064766000
_diffrn_orient_matrix_UB_31      -0.0505032000
_diffrn_orient_matrix_UB_32      -0.0888643000
_diffrn_orient_matrix_UB_33      0.1015984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3774
_reflns_number_total             4465
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+0.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C11(H11), C15(H15), C20(H20), C22(H22), C12(H12),
 C21(H21), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.76306(5) 0.63307(5) -0.13804(5) 0.03068(16) Uani 1 1 d . . . . .
Cl1 Cl 0.90211(6) 0.38759(6) -0.01924(5) 0.03881(18) Uani 1 1 d . . . . .
O2 O 0.25004(15) 1.02156(15) 0.05299(14) 0.0293(4) Uani 1 1 d . . . . .
O4 O 0.30514(16) 0.98092(17) 0.31227(15) 0.0342(4) Uani 1 1 d . . . . .
O3 O 0.51950(16) 0.95921(17) 0.18972(16) 0.0343(4) Uani 1 1 d . . . . .
O1 O 0.11024(16) 0.88661(18) 0.13875(18) 0.0408(4) Uani 1 1 d . . . . .
C16 C 0.4520(2) 0.4659(2) 0.3270(2) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.5324(2) 0.5075(2) 0.21906(19) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.4754(2) 0.6199(2) 0.16630(19) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.6703(2) 0.4373(2) 0.1652(2) 0.0247(4) Uani 1 1 d . . . . .
C5 C 0.5491(2) 0.6618(2) 0.06027(19) 0.0245(4) Uani 1 1 d . . . . .
C24 C 0.4059(2) 0.9326(2) 0.2141(2) 0.0260(4) Uani 1 1 d . . . . .
C17 C 0.3792(2) 0.4298(2) 0.4144(2) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.7406(2) 0.3273(2) 0.2272(2) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.7403(2) 0.4776(2) 0.0552(2) 0.0261(4) Uani 1 1 d . . . . .
C8 C 0.3549(2) 0.8387(2) 0.1413(2) 0.0250(4) Uani 1 1 d . . . . .
C26 C 0.2219(2) 0.9161(2) 0.1129(2) 0.0274(5) Uani 1 1 d . . . . .
C9 C 0.4685(2) 0.7877(2) 0.0245(2) 0.0265(4) Uani 1 1 d . . . . .
H9A H 0.4269 0.7704 -0.0394 0.032 Uiso 1 1 calc R . . . .
H9B H 0.5277 0.8510 -0.0008 0.032 Uiso 1 1 calc R . . . .
C19 C 0.3475(2) 0.3129(2) 0.6022(2) 0.0282(5) Uani 1 1 d . . . . .
H19 H 0.4414 0.3057 0.5995 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3345(2) 0.7126(2) 0.2111(2) 0.0258(4) Uani 1 1 d . . . . .
H7A H 0.3129 0.7315 0.2966 0.031 Uiso 1 1 calc R . . . .
H7B H 0.2608 0.6759 0.1925 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2920(2) 0.3783(2) 0.5135(2) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.6793(2) 0.5879(2) 0.00122(19) 0.0251(4) Uani 1 1 d . . . . .
C23 C 0.1505(2) 0.3870(2) 0.5186(2) 0.0308(5) Uani 1 1 d . . . . .
H23 H 0.1125 0.4299 0.4600 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6911(2) 0.2106(2) 0.2498(2) 0.0306(5) Uani 1 1 d . . . . .
H11 H 0.6127 0.1999 0.2256 0.037 Uiso 1 1 calc R . . . .
C15 C 0.8569(2) 0.3425(2) 0.2659(2) 0.0308(5) Uani 1 1 d . . . . .
H15 H 0.8906 0.4200 0.2518 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2625(2) 0.2589(2) 0.6942(2) 0.0317(5) Uani 1 1 d . . . . .
H20 H 0.2996 0.2167 0.7537 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0670(2) 0.3319(2) 0.6108(2) 0.0351(5) Uani 1 1 d . . . . .
H22 H -0.0269 0.3384 0.6139 0.042 Uiso 1 1 calc R . . . .
C27 C 0.1372(2) 1.0982(2) 0.0088(2) 0.0325(5) Uani 1 1 d . . . . .
H27A H 0.1146 1.0440 -0.0478 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.1660 1.1742 -0.0292 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.0565 1.1270 0.0743 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.7584(3) 0.1103(2) 0.3081(2) 0.0365(5) Uani 1 1 d . . . . .
H12 H 0.7258 0.0321 0.3216 0.044 Uiso 1 1 calc R . . . .
C21 C 0.1224(2) 0.2672(2) 0.6984(2) 0.0332(5) Uani 1 1 d . . . . .
H21 H 0.0663 0.2296 0.7597 0.040 Uiso 1 1 calc R . . . .
C14 C 0.9225(3) 0.2420(3) 0.3255(2) 0.0383(6) Uani 1 1 d . . . . .
H14 H 0.9996 0.2529 0.3516 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8737(3) 0.1260(3) 0.3462(2) 0.0396(6) Uani 1 1 d . . . . .
H13 H 0.9182 0.0588 0.3857 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3411(3) 1.0714(3) 0.3890(2) 0.0446(6) Uani 1 1 d . . . . .
H25A H 0.3640 1.1464 0.3452 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.4201 1.0267 0.4160 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.2632 1.1011 0.4565 0.067 Uiso 1 1 calc GR . . . .


_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
Cl2 C4 1.736(2) . ?
Cl1 C3 1.719(2) . ?
O2 C26 1.331(3) . ?
O2 C27 1.452(2) . ?
O4 C24 1.339(3) . ?
O4 C25 1.446(3) . ?
O3 C24 1.200(3) . ?
O1 C26 1.195(3) . ?
C16 C1 1.430(3) . ?
C16 C17 1.202(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.418(3) . ?
C6 C5 1.387(3) . ?
C6 C7 1.512(3) . ?
C2 C10 1.493(3) . ?
C2 C3 1.402(3) . ?
C5 C9 1.502(3) . ?
C5 C4 1.386(3) . ?
C24 C8 1.528(3) . ?
C17 C18 1.436(3) . ?
C10 C11 1.395(3) . ?
C10 C15 1.394(3) . ?
C3 C4 1.403(3) . ?
C8 C26 1.527(3) . ?
C8 C9 1.550(3) . ?
C8 C7 1.552(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C18 1.398(3) . ?
C19 C20 1.385(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 C23 1.401(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.383(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.383(4) . ?
C13 H13 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 O2 C27 115.81(16) . . ?
C24 O4 C25 115.17(18) . . ?
C17 C16 C1 176.4(2) . . ?
C6 C1 C16 119.68(19) . . ?
C6 C1 C2 119.28(19) . . ?
C2 C1 C16 121.03(18) . . ?
C1 C6 C7 128.13(19) . . ?
C5 C6 C1 121.33(19) . . ?
C5 C6 C7 110.54(17) . . ?
C1 C2 C10 120.46(19) . . ?
C3 C2 C1 118.30(18) . . ?
C3 C2 C10 121.19(18) . . ?
C6 C5 C9 111.32(18) . . ?
C4 C5 C6 120.06(19) . . ?
C4 C5 C9 128.62(19) . . ?
O4 C24 C8 109.94(17) . . ?
O3 C24 O4 123.9(2) . . ?
O3 C24 C8 126.1(2) . . ?
C16 C17 C18 175.7(2) . . ?
C11 C10 C2 121.68(19) . . ?
C15 C10 C2 119.29(19) . . ?
C15 C10 C11 119.0(2) . . ?
C2 C3 Cl1 119.97(16) . . ?
C2 C3 C4 121.50(19) . . ?
C4 C3 Cl1 118.49(17) . . ?
C24 C8 C9 110.17(17) . . ?
C24 C8 C7 109.71(17) . . ?
C26 C8 C24 107.57(17) . . ?
C26 C8 C9 110.53(17) . . ?
C26 C8 C7 113.74(16) . . ?
C9 C8 C7 105.13(17) . . ?
O2 C26 C8 109.19(17) . . ?
O1 C26 O2 124.97(19) . . ?
O1 C26 C8 125.84(19) . . ?
C5 C9 C8 102.69(16) . . ?
C5 C9 H9A 111.2 . . ?
C5 C9 H9B 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C6 C7 C8 102.38(16) . . ?
C6 C7 H7A 111.3 . . ?
C6 C7 H7B 111.3 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C19 C18 C17 121.06(18) . . ?
C19 C18 C23 119.1(2) . . ?
C23 C18 C17 119.77(19) . . ?
C5 C4 Cl2 119.46(16) . . ?
C5 C4 C3 119.20(19) . . ?
C3 C4 Cl2 121.34(16) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_A5_cdcl3
_database_code_depnum_ccdc_archive 'CCDC 2164038'
loop_
_audit_author_name
_audit_author_address
'Ying Zhang'
;SYSU
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_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         '2(C19 H26 Cl N O2 S)'
_chemical_formula_sum            'C38 H52 Cl2 N2 O4 S2'
_chemical_formula_weight         735.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H52 Cl4 O4 '
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.9398(3)
_cell_length_b                   10.5774(6)
_cell_length_c                   18.6718(11)
_cell_angle_alpha                75.489(5)
_cell_angle_beta                 84.576(5)
_cell_angle_gamma                84.679(5)
_cell_volume                     937.84(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7920
_cell_measurement_theta_min      4.3080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8138
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.180
_diffrn_reflns_theta_min         4.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  22.00   0.50    0.80    --    0.00 -82.00  60.00   84
  2  ω    -31.00  31.00   0.50    0.80    --    0.00 -82.00 -30.00  124
  3  ω     -5.00  20.00   0.50    0.80    --    0.00 -82.00  30.00   50
  4  ω    -31.00  -4.00   0.50    0.80    --    0.00 -82.00-120.00   54
  5  ω    -15.00  30.00   0.50    0.80    --    0.00 -82.00 120.00   90
  6  ω    -32.00  17.00   0.50    0.80    --    0.00 -82.00 -90.00   98
  7  ω     96.00 123.00   0.50    4.00    --   95.80 -77.00  60.00   54
  8  ω     15.00  64.00   0.50    4.00    --   95.80 -30.00-180.00   98
  9  ω     48.00  82.00   0.50    4.00    --   95.80 -77.00  60.00   68
 10  ω    156.00 183.00   0.50    4.00    --   95.80  82.00  90.00   54
 11  ω     92.00 121.00   0.50    4.00    --   95.80  82.00  90.00   58
 12  ω     67.00 110.00   0.50    4.00    --   95.80 -30.00-180.00   86
 13  ω     53.00 127.00   0.50    4.00    --   95.80 -82.00 120.00  148
 14  ω     10.00  87.00   0.50    4.00    --   95.80 -82.00   0.00  154
 15  ω     89.00 117.00   0.50    4.00    --   95.80 -82.00-180.00   56
 16  ω     13.00 119.00   0.50    4.00    --   95.80 -15.00-150.00  212
 17  ω     55.00 123.00   0.50    4.00    --   95.80 -77.00  30.00  136
 18  ω     42.00 117.00   0.50    4.00    --   95.80 -82.00 -60.00  150
 19  ω      6.00  50.00   0.50    4.00    --   95.80 -77.00  30.00   88
 20  ω     13.00  94.00   0.50    4.00    --   95.80 -45.00 150.00  162
 21  ω      6.00 115.00   0.50    4.00    --   95.80 -45.00  30.00  218
 22  ω      9.00  96.00   0.50    4.00    --   95.80 -15.00  90.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0737492000
_diffrn_orient_matrix_UB_12      -0.0538029000
_diffrn_orient_matrix_UB_13      -0.0693185000
_diffrn_orient_matrix_UB_21      -0.1355848000
_diffrn_orient_matrix_UB_22      0.1254064000
_diffrn_orient_matrix_UB_23      -0.0483825000
_diffrn_orient_matrix_UB_31      0.2735382000
_diffrn_orient_matrix_UB_32      0.0642591000
_diffrn_orient_matrix_UB_33      -0.0125507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2950
_reflns_number_total             3619
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.106
_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     220
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.064
_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)+(0.1366P)²+1.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B),
 C11(H11A,H11B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.15400(17) 0.71700(8) 0.51855(5) 0.0291(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92302(19) 1.08814(8) 0.22721(5) 0.0396(3) Uani 1 1 d . . . . .
O2 O -0.3003(5) 0.8209(2) 0.54560(14) 0.0345(6) Uani 1 1 d . . . . .
O1 O -0.3038(5) 0.6176(2) 0.50341(14) 0.0332(6) Uani 1 1 d . . . . .
N1 N 0.0142(6) 0.7817(3) 0.44221(16) 0.0304(7) Uani 1 1 d . . . . .
C5 C 0.3589(7) 0.9001(3) 0.37036(18) 0.0290(7) Uani 1 1 d . . . . .
C6 C 0.3677(7) 0.7813(3) 0.35144(19) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.1650(7) 0.6940(3) 0.39863(19) 0.0299(7) Uani 1 1 d . . . . .
H7A H 0.0449 0.6651 0.3687 0.036 Uiso 1 1 calc R . . . .
H7B H 0.2544 0.6181 0.4307 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5489(7) 0.7532(3) 0.29481(19) 0.0297(7) Uani 1 1 d . . . . .
C2 C 0.7258(7) 0.8471(3) 0.2548(2) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.1526(7) 0.9051(3) 0.4338(2) 0.0307(7) Uani 1 1 d . . . . .
H8A H 0.2392 0.9048 0.4784 0.037 Uiso 1 1 calc R . . . .
H8B H 0.0256 0.9817 0.4220 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5507(7) 0.6252(3) 0.27982(19) 0.0318(8) Uani 1 1 d . . . . .
C4 C 0.5336(7) 0.9941(3) 0.3326(2) 0.0318(8) Uani 1 1 d . . . . .
H4 H 0.5325 1.0737 0.3453 0.038 Uiso 1 1 calc R . . . .
C9 C 0.9125(7) 0.8190(4) 0.1911(2) 0.0337(8) Uani 1 1 d . . . . .
H9A H 0.9802 0.7277 0.2034 0.040 Uiso 1 1 calc R . . . .
H9B H 1.0676 0.8720 0.1834 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7645(8) 0.8484(4) 0.1195(2) 0.0370(8) Uani 1 1 d . . . . .
H10A H 0.5965 0.8042 0.1296 0.044 Uiso 1 1 calc R . . . .
H10B H 0.7163 0.9418 0.1045 0.044 Uiso 1 1 calc R . . . .
C3 C 0.7099(7) 0.9662(3) 0.2754(2) 0.0327(8) Uani 1 1 d . . . . .
C14 C 0.5400(7) 0.5174(3) 0.2720(2) 0.0317(8) Uani 1 1 d . . . . .
C19 C 0.0829(8) 0.6382(4) 0.5836(2) 0.0345(8) Uani 1 1 d . . . . .
H19A H 0.1952 0.7016 0.5921 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.1953 0.5731 0.5646 0.052 Uiso 1 1 calc GR . . . .
H19C H -0.0132 0.5970 0.6294 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.5162(8) 0.3873(3) 0.2599(2) 0.0336(8) Uani 1 1 d . . . . .
H15A H 0.4445 0.3302 0.3056 0.040 Uiso 1 1 calc R . . . .
H15B H 0.6958 0.3503 0.2469 0.040 Uiso 1 1 calc R . . . .
C11 C 0.9319(9) 0.8062(4) 0.0557(2) 0.0434(9) Uani 1 1 d . . . . .
H11A H 1.0960 0.8534 0.0440 0.052 Uiso 1 1 calc R . . . .
H11B H 0.9866 0.7136 0.0713 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3292(8) 0.3928(4) 0.1982(2) 0.0420(9) Uani 1 1 d . . . . .
H16A H 0.3115 0.3043 0.1941 0.050 Uiso 1 1 calc R . . . .
H16B H 0.1495 0.4286 0.2119 0.050 Uiso 1 1 calc R . . . .
C17 C 0.4291(9) 0.4746(5) 0.1227(2) 0.0465(10) Uani 1 1 d . . . . .
H17A H 0.2864 0.4853 0.0889 0.056 Uiso 1 1 calc R . . . .
H17B H 0.4623 0.5608 0.1277 0.056 Uiso 1 1 calc R . . . .
C12 C 0.7781(10) 0.8307(5) -0.0136(2) 0.0532(11) Uani 1 1 d . . . . .
H12A H 0.8953 0.8058 -0.0525 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.7202 0.9220 -0.0288 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.6216 0.7799 -0.0033 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.6865(10) 0.4158(6) 0.0894(3) 0.0607(13) Uani 1 1 d . . . . .
H18A H 0.7385 0.4721 0.0421 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.6542 0.3313 0.0830 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.8302 0.4066 0.1219 0.091 Uiso 1 1 calc GR . . . .


_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
S1 O2 1.431(2) . ?
S1 O1 1.437(2) . ?
S1 N1 1.607(3) . ?
S1 C19 1.766(4) . ?
Cl1 C3 1.752(4) . ?
N1 C7 1.488(4) . ?
N1 C8 1.496(4) . ?
C5 C6 1.384(5) . ?
C5 C8 1.496(5) . ?
C5 C4 1.387(5) . ?
C6 C7 1.493(5) . ?
C6 C1 1.392(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.405(5) . ?
C1 C13 1.448(5) . ?
C2 C9 1.506(5) . ?
C2 C3 1.401(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 C14 1.192(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.386(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.534(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(5) . ?
C14 C15 1.467(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.531(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.516(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.520(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.513(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
O2 S1 O1 118.94(16) . . ?
O2 S1 N1 107.65(15) . . ?
O2 S1 C19 107.78(17) . . ?
O1 S1 N1 106.48(15) . . ?
O1 S1 C19 107.58(16) . . ?
N1 S1 C19 107.97(17) . . ?
C7 N1 S1 118.7(2) . . ?
C7 N1 C8 112.0(3) . . ?
C8 N1 S1 120.8(2) . . ?
C6 C5 C8 111.2(3) . . ?
C6 C5 C4 119.9(3) . . ?
C4 C5 C8 128.9(3) . . ?
C5 C6 C7 111.6(3) . . ?
C5 C6 C1 121.5(3) . . ?
C1 C6 C7 126.9(3) . . ?
N1 C7 C6 102.0(3) . . ?
N1 C7 H7A 111.4 . . ?
N1 C7 H7B 111.4 . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
H7A C7 H7B 109.2 . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 C13 118.1(3) . . ?
C2 C1 C13 121.9(3) . . ?
C1 C2 C9 119.9(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C9 123.2(3) . . ?
N1 C8 C5 101.8(3) . . ?
N1 C8 H8A 111.4 . . ?
N1 C8 H8B 111.4 . . ?
C5 C8 H8A 111.4 . . ?
C5 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C14 C13 C1 175.3(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C2 C9 H9A 109.4 . . ?
C2 C9 H9B 109.4 . . ?
C2 C9 C10 111.3(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.7(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C2 C3 Cl1 119.2(3) . . ?
C4 C3 Cl1 117.3(3) . . ?
C4 C3 C2 123.5(3) . . ?
C13 C14 C15 177.2(4) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.7(3) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.0(3) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.0(3) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.7(4) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.643
####################################################################### 
# 
# 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_E3_ccl4_collect
_database_code_depnum_ccdc_archive 'CCDC 2164037'
loop_
_audit_author_name
_audit_author_address
'Ying Zhang'
;SYSU
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_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         'C31 H26 Cl2 F2 O4'
_chemical_formula_sum            'C31 H26 Cl2 F2 O4'
_chemical_formula_weight         571.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H26 Cl2 F2 O4 '
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4833(2)
_cell_length_b                   12.1890(2)
_cell_length_c                   13.7941(3)
_cell_angle_alpha                68.666(2)
_cell_angle_beta                 77.043(2)
_cell_angle_gamma                67.681(2)
_cell_volume                     1367.09(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.7510
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.369
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00   5.00   0.50    0.50    --    0.00 -77.00  30.00  100
  2  ω     -3.00  24.00   0.50    0.50    --    0.00 -82.00-180.00   54
  3  ω    -44.00  -6.00   0.50    0.50    --    0.00 -77.00 150.00   76
  4  ω    -20.00  30.00   0.50    0.50    --    0.00 -82.00-120.00  100
  5  ω    -27.00  14.00   0.50    0.50    --    0.00 -82.00  90.00   82
  6  ω    -12.00  30.00   0.50    0.50    --    0.00 -82.00 -30.00   84
  7  ω     12.00 124.00   0.50    1.50    --   95.80 -82.00  90.00  224
  8  ω     13.00 106.00   0.50    1.50    --   95.80 -61.00 -30.00  186
  9  ω      6.00 118.00   0.50    1.50    --   95.80 -15.00 -60.00  224
 10  ω     42.00 105.00   0.50    1.50    --   95.80 -82.00-120.00  126
 11  ω     72.00  99.00   0.50    1.50    --   95.80 -82.00  60.00   54
 12  ω     18.00 102.00   0.50    1.50    --   95.80 -77.00-180.00  168
 13  ω      7.00 111.00   0.50    1.50    --   95.80 -30.00-150.00  208
 14  ω     42.00 115.00   0.50    1.50    --   95.80 -82.00 -30.00  146
 15  ω    109.00 156.00   0.50    1.50    --   95.80  15.00-120.00   94
 16  ω    134.00 179.00   0.50    1.50    --   95.80  15.00   0.00   90
 17  ω     84.00 184.00   0.50    1.50    --   95.80  30.00 -60.00  200
 18  ω     78.00 127.00   0.50    1.50    --   95.80 -82.00 150.00   98
 19  ω     87.00 112.00   0.50    1.50    --   95.80  15.00   0.00   50
 20  ω     10.00 103.00   0.50    1.50    --   95.80 -61.00  90.00  186
 21  ω     59.00 103.00   0.50    1.50    --   95.80 -82.00 -70.67   88
 22  ω     12.00  38.00   0.50    1.50    --   95.80 -82.00 -70.67   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0822266000
_diffrn_orient_matrix_UB_12      0.1401902000
_diffrn_orient_matrix_UB_13      -0.0150760000
_diffrn_orient_matrix_UB_21      -0.1229370000
_diffrn_orient_matrix_UB_22      -0.0307877000
_diffrn_orient_matrix_UB_23      0.0894730000
_diffrn_orient_matrix_UB_31      0.0962985000
_diffrn_orient_matrix_UB_32      -0.0060873000
_diffrn_orient_matrix_UB_33      0.0792956000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4690
_reflns_number_total             5374
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+0.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C19(H19), C11(H11), C20(H20), C22(H22), C15(H15), C14(H14), C12(H12)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 1.19099(5) 0.38386(4) 0.04926(3) 0.02696(11) Uani 1 1 d . . . . .
Cl1 Cl 1.04118(5) 0.29224(4) -0.07549(3) 0.02883(12) Uani 1 1 d . . . . .
F2 F 0.06282(13) -0.01285(11) 0.39304(9) 0.0384(3) Uani 1 1 d . . . . .
F1 F 0.52684(14) 0.10139(11) -0.10186(8) 0.0380(3) Uani 1 1 d . . . . .
O2 O 0.79948(13) 0.62141(10) 0.33087(9) 0.0236(2) Uani 1 1 d . . . . .
O4 O 0.79429(13) 0.41596(11) 0.52956(9) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.64530(15) 0.55601(12) 0.27855(10) 0.0311(3) Uani 1 1 d . . . . .
O3 O 1.04885(14) 0.34186(12) 0.48594(9) 0.0299(3) Uani 1 1 d . . . . .
C6 C 0.84875(19) 0.29604(15) 0.25348(12) 0.0215(3) Uani 1 1 d . . . . .
C24 C 0.75809(19) 0.53449(15) 0.31813(13) 0.0229(3) Uani 1 1 d . . . . .
C16 C 0.6555(2) 0.20811(15) 0.24864(13) 0.0235(3) Uani 1 1 d . . . . .
C18 C 0.42215(19) 0.12367(15) 0.31267(13) 0.0233(3) Uani 1 1 d . . . . .
C5 C 0.97017(19) 0.34005(15) 0.20532(12) 0.0216(3) Uani 1 1 d . . . . .
C28 C 0.91918(19) 0.38442(15) 0.46432(13) 0.0220(3) Uani 1 1 d . . . . .
C17 C 0.5478(2) 0.17088(15) 0.28202(13) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.78291(19) 0.25128(15) 0.20131(13) 0.0223(3) Uani 1 1 d . . . . .
C8 C 0.87432(19) 0.40476(15) 0.35780(12) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.8423(2) 0.25173(15) 0.09712(13) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.9676(2) 0.29228(15) 0.05171(13) 0.0239(3) Uani 1 1 d . . . . .
C10 C 0.7643(2) 0.21230(16) 0.03900(13) 0.0240(3) Uani 1 1 d . . . . .
C29 C 0.8205(2) 0.39405(16) 0.63737(13) 0.0253(4) Uani 1 1 d . . . . .
H29 H 0.9221 0.3971 0.6379 0.030 Uiso 1 1 calc R . . . .
C7 C 0.8050(2) 0.30607(15) 0.36255(13) 0.0228(3) Uani 1 1 d . . . . .
H7A H 0.8492 0.2269 0.4142 0.027 Uiso 1 1 calc R . . . .
H7B H 0.6946 0.3342 0.3786 0.027 Uiso 1 1 calc R . . . .
C9 C 1.01588(19) 0.38815(15) 0.27556(13) 0.0222(3) Uani 1 1 d . . . . .
H9A H 1.0335 0.4669 0.2373 0.027 Uiso 1 1 calc R . . . .
H9B H 1.1074 0.3285 0.3081 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3504(2) 0.10149(16) 0.41488(14) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.3840 0.1183 0.4646 0.031 Uiso 1 1 calc R . . . .
C19 C 0.3710(2) 0.09734(16) 0.23809(14) 0.0260(4) Uani 1 1 d . . . . .
H19 H 0.4187 0.1109 0.1701 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6443(2) 0.29933(17) -0.01850(13) 0.0279(4) Uani 1 1 d . . . . .
H11 H 0.6177 0.3831 -0.0246 0.033 Uiso 1 1 calc R . . . .
C4 C 1.03375(19) 0.33539(15) 0.10550(13) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.6058(2) 0.13815(18) -0.05543(13) 0.0289(4) Uani 1 1 d . . . . .
C21 C 0.1819(2) 0.03172(16) 0.36681(15) 0.0281(4) Uani 1 1 d . . . . .
C20 C 0.2500(2) 0.05142(16) 0.26541(14) 0.0279(4) Uani 1 1 d . . . . .
H20 H 0.2153 0.0342 0.2164 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6860(2) 0.74783(15) 0.30941(14) 0.0269(4) Uani 1 1 d . . . . .
H25 H 0.6407 0.7695 0.2449 0.032 Uiso 1 1 calc R . . . .
C27 C 0.7732(2) 0.83384(16) 0.29548(15) 0.0305(4) Uani 1 1 d . . . . .
H27A H 0.8148 0.8138 0.3595 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.7055 0.9185 0.2774 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.8551 0.8241 0.2406 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.2298(2) 0.05474(17) 0.44276(15) 0.0296(4) Uani 1 1 d . . . . .
H22 H 0.1824 0.0393 0.5108 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8045(2) 0.08683(16) 0.04763(14) 0.0284(4) Uani 1 1 d . . . . .
H15 H 0.8856 0.0281 0.0853 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7240(2) 0.04910(17) 0.00019(14) 0.0313(4) Uani 1 1 d . . . . .
H14 H 0.7497 -0.0345 0.0060 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5631(2) 0.26363(18) -0.06704(14) 0.0291(4) Uani 1 1 d . . . . .
H12 H 0.4831 0.3220 -0.1059 0.035 Uiso 1 1 calc R . . . .
C30 C 0.6982(2) 0.49835(18) 0.67345(14) 0.0306(4) Uani 1 1 d . . . . .
H30A H 0.7090 0.5769 0.6292 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.7093 0.4869 0.7443 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.5989 0.4973 0.6698 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.5623(2) 0.74905(18) 0.40063(16) 0.0343(4) Uani 1 1 d . . . . .
H26A H 0.5102 0.6932 0.4054 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.4904 0.8319 0.3900 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.6081 0.7228 0.4642 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.8119(2) 0.26600(18) 0.70229(14) 0.0326(4) Uani 1 1 d . . . . .
H31A H 0.7111 0.2643 0.7035 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.8330 0.2478 0.7724 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.8860 0.2047 0.6721 0.049 Uiso 1 1 calc GR . . . .


_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
Cl2 C4 1.7295(17) . ?
Cl1 C3 1.7369(17) . ?
F2 C21 1.357(2) . ?
F1 C13 1.360(2) . ?
O2 C24 1.3378(19) . ?
O2 C25 1.4737(19) . ?
O4 C28 1.3373(19) . ?
O4 C29 1.4733(19) . ?
O1 C24 1.206(2) . ?
O3 C28 1.199(2) . ?
C6 C5 1.386(2) . ?
C6 C1 1.397(2) . ?
C6 C7 1.505(2) . ?
C24 C8 1.527(2) . ?
C16 C17 1.205(2) . ?
C16 C1 1.429(2) . ?
C18 C17 1.431(2) . ?
C18 C23 1.399(2) . ?
C18 C19 1.407(2) . ?
C5 C9 1.505(2) . ?
C5 C4 1.386(2) . ?
C28 C8 1.529(2) . ?
C1 C2 1.420(2) . ?
C8 C7 1.552(2) . ?
C8 C9 1.552(2) . ?
C2 C3 1.391(2) . ?
C2 C10 1.496(2) . ?
C3 C4 1.401(2) . ?
C10 C11 1.387(2) . ?
C10 C15 1.394(2) . ?
C29 H29 0.9800 . ?
C29 C30 1.513(2) . ?
C29 C31 1.514(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(3) . ?
C13 C14 1.370(3) . ?
C13 C12 1.382(3) . ?
C21 C20 1.378(3) . ?
C21 C22 1.381(3) . ?
C20 H20 0.9300 . ?
C25 H25 0.9800 . ?
C25 C27 1.504(3) . ?
C25 C26 1.516(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.390(3) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C24 O2 C25 116.20(13) . . ?
C28 O4 C29 116.33(13) . . ?
C5 C6 C1 121.11(14) . . ?
C5 C6 C7 110.45(14) . . ?
C1 C6 C7 128.44(15) . . ?
O2 C24 C8 111.15(13) . . ?
O1 C24 O2 124.45(15) . . ?
O1 C24 C8 124.38(15) . . ?
C17 C16 C1 175.49(17) . . ?
C23 C18 C17 121.82(15) . . ?
C23 C18 C19 119.22(16) . . ?
C19 C18 C17 118.95(15) . . ?
C6 C5 C9 110.99(14) . . ?
C4 C5 C6 120.54(15) . . ?
C4 C5 C9 128.47(15) . . ?
O4 C28 C8 110.53(14) . . ?
O3 C28 O4 125.62(15) . . ?
O3 C28 C8 123.80(15) . . ?
C16 C17 C18 174.52(17) . . ?
C6 C1 C16 122.02(14) . . ?
C6 C1 C2 118.80(15) . . ?
C2 C1 C16 119.16(14) . . ?
C24 C8 C28 110.74(13) . . ?
C24 C8 C7 108.77(13) . . ?
C24 C8 C9 109.34(13) . . ?
C28 C8 C7 111.70(13) . . ?
C28 C8 C9 111.69(13) . . ?
C9 C8 C7 104.37(12) . . ?
C1 C2 C10 118.56(15) . . ?
C3 C2 C1 119.04(15) . . ?
C3 C2 C10 122.37(14) . . ?
C2 C3 Cl1 119.18(13) . . ?
C2 C3 C4 121.50(15) . . ?
C4 C3 Cl1 119.31(13) . . ?
C11 C10 C2 120.17(15) . . ?
C11 C10 C15 119.31(16) . . ?
C15 C10 C2 120.39(15) . . ?
O4 C29 H29 109.7 . . ?
O4 C29 C30 106.44(14) . . ?
O4 C29 C31 107.77(13) . . ?
C30 C29 H29 109.7 . . ?
C30 C29 C31 113.32(15) . . ?
C31 C29 H29 109.7 . . ?
C6 C7 C8 102.35(13) . . ?
C6 C7 H7A 111.3 . . ?
C6 C7 H7B 111.3 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C5 C9 C8 102.42(13) . . ?
C5 C9 H9A 111.3 . . ?
C5 C9 H9B 111.3 . . ?
C8 C9 H9A 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.69(16) . . ?
C22 C23 H23 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.28(16) . . ?
C20 C19 H19 119.9 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.21(17) . . ?
C12 C11 H11 119.4 . . ?
C5 C4 Cl2 119.81(13) . . ?
C5 C4 C3 118.89(15) . . ?
C3 C4 Cl2 121.29(12) . . ?
F1 C13 C14 118.45(16) . . ?
F1 C13 C12 118.29(17) . . ?
C14 C13 C12 123.25(17) . . ?
F2 C21 C20 118.32(16) . . ?
F2 C21 C22 118.68(16) . . ?
C20 C21 C22 123.00(16) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.59(16) . . ?
C21 C20 H20 120.7 . . ?
O2 C25 H25 109.8 . . ?
O2 C25 C27 105.93(14) . . ?
O2 C25 C26 108.22(14) . . ?
C27 C25 H25 109.8 . . ?
C27 C25 C26 113.15(15) . . ?
C26 C25 H25 109.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22 120.9 . . ?
C21 C22 C23 118.21(16) . . ?
C21 C22 H22 120.9 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.36(17) . . ?
C14 C15 H15 119.8 . . ?
C13 C14 C15 118.37(17) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.50(17) . . ?
C13 C12 H12 121.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.701
