# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_Z_354_0m
_database_code_depnum_ccdc_archive 'CCDC 2330699'
loop_
_audit_author_name
_audit_author_address
P
;Hebei University
China
;
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Cl3 O2'
_chemical_formula_weight         393.67

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8147(18)
_cell_length_b                   9.8903(15)
_cell_length_c                   16.969(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.319(6)
_cell_angle_gamma                90
_cell_volume                     1758.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.95

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47379
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         30.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5146
_reflns_number_gt                4360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.7389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5146
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.1648(2) 0.56377(19) 0.29961(13) 0.0452(4) Uani 1 1 d . . . . .
C2 C 0.20827(15) 0.41753(16) 0.29642(10) 0.0323(3) Uani 1 1 d . . . . .
C3 C 0.35136(15) 0.43278(16) 0.31717(10) 0.0318(3) Uani 1 1 d . . . . .
C4 C 0.38097(19) 0.57906(18) 0.30661(14) 0.0441(4) Uani 1 1 d . . . . .
H4A H 0.452192 0.608999 0.349909 0.053 Uiso 1 1 calc R U . . .
H4B H 0.401488 0.593810 0.254766 0.053 Uiso 1 1 calc R U . . .
C5 C 0.17240(17) 0.33415(18) 0.36389(11) 0.0373(4) Uani 1 1 d . . . . .
H5A H 0.191099 0.385388 0.414191 0.045 Uiso 1 1 calc R U . . .
H5B H 0.081758 0.314251 0.348946 0.045 Uiso 1 1 calc R U . . .
C6 C 0.24765(16) 0.20417(16) 0.37582(10) 0.0315(3) Uani 1 1 d . . . . .
C7 C 0.19304(17) 0.08329(19) 0.39060(11) 0.0392(4) Uani 1 1 d . . . . .
H7 H 0.107529 0.081232 0.391742 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2642(2) -0.03472(19) 0.40372(13) 0.0449(4) Uani 1 1 d . . . . .
H8 H 0.226421 -0.115627 0.413115 0.054 Uiso 1 1 calc R U . . .
C9 C 0.39158(19) -0.03165(18) 0.40280(12) 0.0427(4) Uani 1 1 d . . . . .
H9 H 0.439766 -0.110549 0.412264 0.051 Uiso 1 1 calc R U . . .
C10 C 0.44792(16) 0.08835(17) 0.38784(11) 0.0356(3) Uani 1 1 d . . . . .
H10 H 0.533796 0.089551 0.387563 0.043 Uiso 1 1 calc R U . . .
C11 C 0.37678(15) 0.20716(16) 0.37322(9) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.43164(14) 0.33712(16) 0.35474(10) 0.0297(3) Uani 1 1 d . . . . .
C13 C 0.57167(15) 0.36053(16) 0.37694(10) 0.0322(3) Uani 1 1 d . . . . .
C14 C 0.64429(18) 0.34449(19) 0.45650(11) 0.0401(4) Uani 1 1 d . . . . .
H14 H 0.605520 0.314909 0.496577 0.048 Uiso 1 1 calc R U . . .
C15 C 0.77396(19) 0.3723(2) 0.47638(13) 0.0482(5) Uani 1 1 d . . . . .
H15 H 0.821418 0.362057 0.529787 0.058 Uiso 1 1 calc R U . . .
C16 C 0.83304(18) 0.4151(2) 0.41744(15) 0.0515(5) Uani 1 1 d . . . . .
H16 H 0.920071 0.433527 0.431130 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7629(2) 0.4304(2) 0.33820(15) 0.0534(5) Uani 1 1 d . . . . .
H17 H 0.802331 0.459012 0.298239 0.064 Uiso 1 1 calc R U . . .
C18 C 0.63302(18) 0.4030(2) 0.31850(12) 0.0425(4) Uani 1 1 d . . . . .
H18 H 0.586091 0.413257 0.264968 0.051 Uiso 1 1 calc R U . . .
C19 C 0.13900(15) 0.34940(17) 0.21567(10) 0.0342(3) Uani 1 1 d . . . . .
H19A H 0.147299 0.252468 0.223989 0.041 Uiso 1 1 calc R U . . .
H19B H 0.048987 0.370549 0.206545 0.041 Uiso 1 1 calc R U . . .
C20 C 0.17703(15) 0.38085(18) 0.13741(11) 0.0364(4) Uani 1 1 d . . . . .
Cl1 Cl 0.06149(5) 0.30582(7) 0.05620(3) 0.05955(17) Uani 1 1 d . . . . .
Cl2 Cl 0.18049(5) 0.55661(5) 0.11783(3) 0.05234(15) Uani 1 1 d . . . . .
Cl3 Cl 0.32816(5) 0.31173(6) 0.13688(4) 0.05339(15) Uani 1 1 d . . . . .
O1 O 0.26479(15) 0.64992(14) 0.30987(10) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.05923(16) 0.60228(17) 0.29659(12) 0.0649(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.193(2) . ?
C1 O1 1.354(3) . ?
C1 C2 1.526(2) . ?
C2 C3 1.507(2) . ?
C2 C5 1.537(2) . ?
C2 C19 1.544(2) . ?
C3 C12 1.335(2) . ?
C3 C4 1.502(2) . ?
C4 O1 1.452(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.508(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.384(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.481(2) . ?
C12 C13 1.485(2) . ?
C13 C18 1.388(2) . ?
C13 C14 1.393(2) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.516(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Cl2 1.7718(19) . ?
C20 Cl3 1.7737(18) . ?
C20 Cl1 1.7774(18) . ?

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 C1 O1 122.02(19) . . ?
O2 C1 C2 127.0(2) . . ?
O1 C1 C2 110.98(16) . . ?
C3 C2 C1 101.79(14) . . ?
C3 C2 C5 108.27(13) . . ?
C1 C2 C5 110.22(14) . . ?
C3 C2 C19 119.71(14) . . ?
C1 C2 C19 111.04(14) . . ?
C5 C2 C19 105.70(14) . . ?
C12 C3 C4 127.38(15) . . ?
C12 C3 C2 123.34(14) . . ?
C4 C3 C2 107.78(14) . . ?
O1 C4 C3 104.38(15) . . ?
O1 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
O1 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C6 C5 C2 109.28(13) . . ?
C6 C5 H5A 109.8 . . ?
C2 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C2 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 C11 119.66(15) . . ?
C7 C6 C5 121.37(15) . . ?
C11 C6 C5 118.97(14) . . ?
C6 C7 C8 120.80(16) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.69(17) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.37(17) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.44(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 119.02(14) . . ?
C10 C11 C12 122.49(14) . . ?
C6 C11 C12 118.49(14) . . ?
C3 C12 C11 117.96(14) . . ?
C3 C12 C13 120.83(14) . . ?
C11 C12 C13 121.21(14) . . ?
C18 C13 C14 118.20(16) . . ?
C18 C13 C12 120.23(15) . . ?
C14 C13 C12 121.55(15) . . ?
C15 C14 C13 120.48(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.43(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.91(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.42(18) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C2 120.70(14) . . ?
C20 C19 H19A 107.2 . . ?
C2 C19 H19A 107.2 . . ?
C20 C19 H19B 107.2 . . ?
C2 C19 H19B 107.2 . . ?
H19A C19 H19B 106.8 . . ?
C19 C20 Cl2 112.85(13) . . ?
C19 C20 Cl3 112.03(12) . . ?
Cl2 C20 Cl3 108.36(9) . . ?
C19 C20 Cl1 107.60(11) . . ?
Cl2 C20 Cl1 107.92(9) . . ?
Cl3 C20 Cl1 107.89(10) . . ?
C1 O1 C4 111.26(14) . . ?

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
O2 C1 C2 C3 -170.7(2) . . . . ?
O1 C1 C2 C3 6.9(2) . . . . ?
O2 C1 C2 C5 -56.0(3) . . . . ?
O1 C1 C2 C5 121.60(17) . . . . ?
O2 C1 C2 C19 60.8(3) . . . . ?
O1 C1 C2 C19 -121.62(17) . . . . ?
C1 C2 C3 C12 150.58(17) . . . . ?
C5 C2 C3 C12 34.4(2) . . . . ?
C19 C2 C3 C12 -86.7(2) . . . . ?
C1 C2 C3 C4 -16.34(19) . . . . ?
C5 C2 C3 C4 -132.48(16) . . . . ?
C19 C2 C3 C4 106.43(17) . . . . ?
C12 C3 C4 O1 -146.26(18) . . . . ?
C2 C3 C4 O1 20.0(2) . . . . ?
C3 C2 C5 C6 -53.09(18) . . . . ?
C1 C2 C5 C6 -163.62(15) . . . . ?
C19 C2 C5 C6 76.32(17) . . . . ?
C2 C5 C6 C7 -140.82(17) . . . . ?
C2 C5 C6 C11 40.3(2) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C8 -178.17(18) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C6 1.5(3) . . . . ?
C9 C10 C11 C12 -178.31(16) . . . . ?
C7 C6 C11 C10 -1.7(2) . . . . ?
C5 C6 C11 C10 177.15(16) . . . . ?
C7 C6 C11 C12 178.12(16) . . . . ?
C5 C6 C11 C12 -3.0(2) . . . . ?
C4 C3 C12 C11 167.30(17) . . . . ?
C2 C3 C12 C11 3.0(2) . . . . ?
C4 C3 C12 C13 -12.9(3) . . . . ?
C2 C3 C12 C13 -177.19(15) . . . . ?
C10 C11 C12 C3 159.24(16) . . . . ?
C6 C11 C12 C3 -20.6(2) . . . . ?
C10 C11 C12 C13 -20.5(2) . . . . ?
C6 C11 C12 C13 159.63(15) . . . . ?
C3 C12 C13 C18 -53.2(2) . . . . ?
C11 C12 C13 C18 126.57(18) . . . . ?
C3 C12 C13 C14 125.01(19) . . . . ?
C11 C12 C13 C14 -55.2(2) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C12 C13 C14 C15 -177.34(17) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C14 C13 C18 C17 -0.7(3) . . . . ?
C12 C13 C18 C17 177.57(19) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C3 C2 C19 C20 -42.1(2) . . . . ?
C1 C2 C19 C20 76.0(2) . . . . ?
C5 C2 C19 C20 -164.47(14) . . . . ?
C2 C19 C20 Cl2 -51.99(18) . . . . ?
C2 C19 C20 Cl3 70.64(18) . . . . ?
C2 C19 C20 Cl1 -170.93(12) . . . . ?
O2 C1 O1 C4 -176.6(2) . . . . ?
C2 C1 O1 C4 5.7(2) . . . . ?
C3 C4 O1 C1 -15.9(2) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_Z524
_database_code_depnum_ccdc_archive 'CCDC 2330700'
loop_
_audit_author_name
_audit_author_address
Q
;Hebei University
China
;
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 O2'
_chemical_formula_weight         336.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2366(11)
_cell_length_b                   17.3994(15)
_cell_length_c                   8.2782(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.186(4)
_cell_angle_gamma                90
_cell_volume                     1722.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2138
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      23.17

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15822
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         23.286
_diffrn_reflns_theta_full        23.286
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2481
_reflns_number_gt                1704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.3514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2481
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.9379(3) 0.3629(2) 0.1647(5) 0.0666(11) Uani 1 1 d . . . . .
C2 C 0.9059(3) 0.4293(2) 0.2521(4) 0.0520(9) Uani 1 1 d . . . . .
C3 C 0.9282(3) 0.5045(2) 0.2331(4) 0.0548(9) Uani 1 1 d . . . . .
H3 H 0.969220 0.519876 0.156146 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8880(3) 0.55896(19) 0.3324(4) 0.0507(9) Uani 1 1 d . . . . .
C5 C 0.9095(3) 0.6381(2) 0.3201(5) 0.0645(10) Uani 1 1 d . . . . .
H5 H 0.950609 0.654945 0.244386 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8711(3) 0.6901(2) 0.4168(5) 0.0724(12) Uani 1 1 d . . . . .
H6 H 0.886572 0.742074 0.408482 0.087 Uiso 1 1 calc R U . . .
C7 C 0.8079(3) 0.6649(2) 0.5294(5) 0.0734(12) Uani 1 1 d . . . . .
H7 H 0.781410 0.700732 0.595248 0.088 Uiso 1 1 calc R U . . .
C8 C 0.7846(3) 0.5898(2) 0.5441(5) 0.0619(10) Uani 1 1 d . . . . .
H8 H 0.742565 0.574765 0.619960 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8231(3) 0.53343(19) 0.4463(4) 0.0498(9) Uani 1 1 d . . . . .
C10 C 0.7992(3) 0.45347(19) 0.4606(4) 0.0504(9) Uani 1 1 d . . . . .
C11 C 0.8431(3) 0.40348(19) 0.3637(4) 0.0534(9) Uani 1 1 d . . . . .
C12 C 0.8360(3) 0.3175(2) 0.3500(5) 0.0713(11) Uani 1 1 d . . . . .
H12A H 0.870388 0.293379 0.453961 0.086 Uiso 1 1 calc R U . . .
H12B H 0.758714 0.300804 0.318754 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7274(3) 0.42749(19) 0.5745(4) 0.0525(9) Uani 1 1 d . . . . .
C14 C 0.7694(3) 0.4075(3) 0.7347(5) 0.1007(17) Uani 1 1 d . . . . .
H14 H 0.846447 0.405670 0.773022 0.121 Uiso 1 1 calc R U . . .
C15 C 0.7004(3) 0.3898(3) 0.8417(5) 0.1015(17) Uani 1 1 d . . . . .
H15 H 0.732516 0.377466 0.950635 0.122 Uiso 1 1 calc R U . . .
C16 C 0.5871(3) 0.38984(19) 0.7932(5) 0.0549(9) Uani 1 1 d . . . . .
C17 C 0.5463(3) 0.4047(3) 0.6309(5) 0.0893(15) Uani 1 1 d . . . . .
H17 H 0.469419 0.402918 0.590831 0.107 Uiso 1 1 calc R U . . .
C18 C 0.6146(3) 0.4225(3) 0.5226(5) 0.0835(14) Uani 1 1 d . . . . .
H18 H 0.582599 0.431235 0.411913 0.100 Uiso 1 1 calc R U . . .
C19 C 0.5150(3) 0.3726(2) 0.9115(5) 0.0603(10) Uani 1 1 d . . . . .
C20 C 0.5430(4) 0.3180(3) 1.0313(6) 0.0941(15) Uani 1 1 d . . . . .
H20 H 0.609100 0.290483 1.039608 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4742(6) 0.3032(3) 1.1408(6) 0.1130(19) Uani 1 1 d . . . . .
H21 H 0.495405 0.266204 1.222530 0.136 Uiso 1 1 calc R U . . .
C22 C 0.3783(5) 0.3408(3) 1.1312(7) 0.1017(17) Uani 1 1 d . . . . .
H22 H 0.332363 0.329918 1.204543 0.122 Uiso 1 1 calc R U . . .
C23 C 0.3487(4) 0.3952(4) 1.0131(7) 0.125(2) Uani 1 1 d . . . . .
H23 H 0.282119 0.422024 1.005768 0.150 Uiso 1 1 calc R U . . .
C24 C 0.4165(4) 0.4112(3) 0.9035(6) 0.1041(17) Uani 1 1 d . . . . .
H24 H 0.394981 0.448811 0.823208 0.125 Uiso 1 1 calc R U . . .
O1 O 0.8961(2) 0.29858(15) 0.2229(4) 0.0795(8) Uani 1 1 d . . . . .
O2 O 0.9900(3) 0.35923(17) 0.0565(4) 0.0876(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.205(4) . ?
C1 O1 1.361(5) . ?
C1 C2 1.460(5) . ?
C2 C3 1.352(5) . ?
C2 C11 1.394(5) . ?
C3 C4 1.409(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(5) . ?
C4 C9 1.427(4) . ?
C5 C6 1.356(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.432(5) . ?
C10 C11 1.368(5) . ?
C10 C13 1.489(4) . ?
C11 C12 1.502(5) . ?
C12 O1 1.443(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.359(5) . ?
C13 C14 1.363(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(5) . ?
C16 C19 1.481(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.363(5) . ?
C19 C24 1.369(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.331(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 H24 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
O2 C1 O1 121.1(4) . . ?
O2 C1 C2 130.5(4) . . ?
O1 C1 C2 108.3(3) . . ?
C3 C2 C11 122.8(3) . . ?
C3 C2 C1 128.7(3) . . ?
C11 C2 C1 108.5(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 C9 119.2(3) . . ?
C5 C4 C9 119.3(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 121.9(3) . . ?
C4 C9 C10 120.6(3) . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 C13 122.4(3) . . ?
C9 C10 C13 120.4(3) . . ?
C10 C11 C2 121.6(3) . . ?
C10 C11 C12 130.8(3) . . ?
C2 C11 C12 107.6(3) . . ?
O1 C12 C11 104.6(3) . . ?
O1 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
O1 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C18 C13 C14 116.2(3) . . ?
C18 C13 C10 121.0(3) . . ?
C14 C13 C10 122.8(3) . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 115.6(4) . . ?
C17 C16 C19 123.2(3) . . ?
C15 C16 C19 121.2(4) . . ?
C16 C17 C18 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 121.4(4) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C24 117.4(4) . . ?
C20 C19 C16 121.9(4) . . ?
C24 C19 C16 120.7(4) . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.9(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C1 O1 C12 111.0(3) . . ?

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
O2 C1 C2 C3 -0.6(7) . . . . ?
O1 C1 C2 C3 -179.3(3) . . . . ?
O2 C1 C2 C11 178.3(4) . . . . ?
O1 C1 C2 C11 -0.3(4) . . . . ?
C11 C2 C3 C4 1.2(5) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 179.3(3) . . . . ?
C2 C3 C4 C9 -1.5(5) . . . . ?
C3 C4 C5 C6 -179.6(4) . . . . ?
C9 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C7 C8 C9 C10 179.9(4) . . . . ?
C3 C4 C9 C8 179.8(3) . . . . ?
C5 C4 C9 C8 -1.0(5) . . . . ?
C3 C4 C9 C10 0.3(5) . . . . ?
C5 C4 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C4 C9 C10 C11 1.3(5) . . . . ?
C8 C9 C10 C13 3.1(5) . . . . ?
C4 C9 C10 C13 -177.4(3) . . . . ?
C9 C10 C11 C2 -1.8(5) . . . . ?
C13 C10 C11 C2 176.9(3) . . . . ?
C9 C10 C11 C12 179.0(4) . . . . ?
C13 C10 C11 C12 -2.3(6) . . . . ?
C3 C2 C11 C10 0.6(5) . . . . ?
C1 C2 C11 C10 -178.4(3) . . . . ?
C3 C2 C11 C12 179.9(3) . . . . ?
C1 C2 C11 C12 0.9(4) . . . . ?
C10 C11 C12 O1 178.1(3) . . . . ?
C2 C11 C12 O1 -1.2(4) . . . . ?
C11 C10 C13 C18 -89.7(5) . . . . ?
C9 C10 C13 C18 89.0(5) . . . . ?
C11 C10 C13 C14 90.3(5) . . . . ?
C9 C10 C13 C14 -91.0(5) . . . . ?
C18 C13 C14 C15 -5.6(7) . . . . ?
C10 C13 C14 C15 174.4(5) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
C14 C15 C16 C17 3.1(8) . . . . ?
C14 C15 C16 C19 -178.4(5) . . . . ?
C15 C16 C17 C18 -3.1(7) . . . . ?
C19 C16 C17 C18 178.4(4) . . . . ?
C14 C13 C18 C17 5.5(7) . . . . ?
C10 C13 C18 C17 -174.5(4) . . . . ?
C16 C17 C18 C13 -1.3(8) . . . . ?
C17 C16 C19 C20 140.5(5) . . . . ?
C15 C16 C19 C20 -37.9(6) . . . . ?
C17 C16 C19 C24 -39.2(6) . . . . ?
C15 C16 C19 C24 142.3(5) . . . . ?
C24 C19 C20 C21 -0.5(7) . . . . ?
C16 C19 C20 C21 179.8(4) . . . . ?
C19 C20 C21 C22 0.9(9) . . . . ?
C20 C21 C22 C23 -0.8(9) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C20 C19 C24 C23 0.0(8) . . . . ?
C16 C19 C24 C23 179.7(5) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
O2 C1 O1 C12 -179.2(4) . . . . ?
C2 C1 O1 C12 -0.4(4) . . . . ?
C11 C12 O1 C1 1.0(4) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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 2330702'
loop_
_audit_author_name
_audit_author_address
R
;Hebei University
China
;
_audit_update_record             
;
2024-02-03 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H15 Cl O)'
_chemical_formula_sum            'C38 H30 Cl2 O2'
_chemical_formula_weight         589.52
_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'
Cl Cl 0.1484 0.1585 '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      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                   9.6677(8)
_cell_length_b                   12.9019(11)
_cell_length_c                   13.3368(11)
_cell_angle_alpha                73.280(5)
_cell_angle_beta                 88.509(5)
_cell_angle_gamma                71.049(5)
_cell_volume                     1502.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4328
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9158
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.9158.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             616
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32550
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2725
_reflns_number_total             6152
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0046(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+0.0448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1659
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00D,H00E), C00I(H00A,H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016)
2.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_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
Cl01 Cl 0.52963(12) 0.05968(9) 0.74064(6) 0.1037(4) Uani 1 1 d . . . . .
Cl02 Cl 1.18076(10) 0.23510(10) -0.02634(7) 0.1055(4) Uani 1 1 d . . . . .
O003 O 1.1066(2) 0.08912(17) 0.37245(17) 0.0726(6) Uani 1 1 d . . . . .
H003 H 1.018076 0.102478 0.376734 0.109 Uiso 1 1 calc R U . . .
O004 O 0.8407(2) 0.05488(19) 0.41891(16) 0.0740(6) Uani 1 1 d . . . . .
H004 H 0.850422 0.016965 0.480859 0.111 Uiso 1 1 calc R U . . .
C005 C 0.5600(3) 0.2376(2) 0.2393(2) 0.0475(7) Uani 1 1 d . . . . .
C006 C 0.4493(3) 0.3481(2) 0.2146(2) 0.0472(7) Uani 1 1 d . . . . .
C007 C 0.9227(3) 0.3471(2) 0.3944(2) 0.0509(7) Uani 1 1 d . . . . .
C008 C 0.5955(3) 0.1695(2) 0.3422(2) 0.0489(7) Uani 1 1 d . . . . .
C009 C 0.7931(3) 0.4427(2) 0.3524(2) 0.0526(8) Uani 1 1 d . . . . .
C00A C 0.6336(3) 0.1949(2) 0.1517(2) 0.0501(7) Uani 1 1 d . . . . .
C00B C 0.4090(3) 0.3129(3) 0.4002(2) 0.0564(8) Uani 1 1 d . . . . .
H00B H 0.358073 0.337279 0.453860 0.068 Uiso 1 1 calc R U . . .
C00C C 0.9525(3) 0.2990(2) 0.5115(2) 0.0522(8) Uani 1 1 d . . . . .
C00D C 1.0163(3) 0.2967(2) 0.3292(2) 0.0516(7) Uani 1 1 d . . . . .
C00E C 0.3711(3) 0.3850(3) 0.2964(2) 0.0507(7) Uani 1 1 d . . . . .
C00F C 0.5178(3) 0.2081(3) 0.4255(2) 0.0530(8) Uani 1 1 d . . . . .
C00G C 1.1427(3) 0.1879(3) 0.3736(2) 0.0591(8) Uani 1 1 d . . . . .
H00D H 1.226610 0.190884 0.332756 0.071 Uiso 1 1 calc R U . . .
H00E H 1.169725 0.181613 0.445202 0.071 Uiso 1 1 calc R U . . .
C00H C 0.4151(3) 0.4252(3) 0.1113(2) 0.0567(8) Uani 1 1 d . . . . .
H00H H 0.465347 0.403671 0.056226 0.068 Uiso 1 1 calc R U . . .
C00I C 0.7114(3) 0.0536(2) 0.3700(2) 0.0559(8) Uani 1 1 d . . . . .
H00A H 0.673957 -0.002075 0.417315 0.067 Uiso 1 1 calc R U . . .
H00C H 0.735756 0.030472 0.306859 0.067 Uiso 1 1 calc R U . . .
C00J C 0.6893(3) 0.4924(3) 0.4158(2) 0.0618(8) Uani 1 1 d . . . . .
H00J H 0.706195 0.464526 0.488430 0.074 Uiso 1 1 calc R U . . .
C00K C 1.0440(3) 0.3322(3) 0.5648(2) 0.0608(8) Uani 1 1 d . . . . .
H00K H 1.084129 0.387409 0.528168 0.073 Uiso 1 1 calc R U . . .
C00L C 0.7657(3) 0.4885(3) 0.2422(2) 0.0585(8) Uani 1 1 d . . . . .
C00M C 0.9872(3) 0.3436(3) 0.2172(2) 0.0582(8) Uani 1 1 d . . . . .
C00N C 0.5549(3) 0.1357(3) 0.5351(2) 0.0665(9) Uani 1 1 d . . . . .
H00N H 0.643574 0.075490 0.549050 0.080 Uiso 1 1 calc R U . . .
C00O C 0.8659(4) 0.4381(3) 0.1776(2) 0.0674(9) Uani 1 1 d . . . . .
H00O H 0.849179 0.470125 0.105186 0.081 Uiso 1 1 calc R U . . .
C00P C 0.3100(3) 0.5299(3) 0.0919(2) 0.0655(9) Uani 1 1 d . . . . .
H00P H 0.290694 0.579590 0.023944 0.079 Uiso 1 1 calc R U . . .
C00Q C 0.5536(3) 0.1712(3) 0.0815(2) 0.0658(9) Uani 1 1 d . . . . .
H00Q H 0.454100 0.183495 0.088509 0.079 Uiso 1 1 calc R U . . .
C00R C 0.2600(3) 0.4933(3) 0.2722(2) 0.0650(9) Uani 1 1 d . . . . .
H00R H 0.206316 0.516505 0.325387 0.078 Uiso 1 1 calc R U . . .
C00S C 0.7811(3) 0.1759(3) 0.1395(3) 0.0663(9) Uani 1 1 d . . . . .
H00S H 0.837268 0.191555 0.185204 0.080 Uiso 1 1 calc R U . . .
C00T C 0.5644(4) 0.5807(3) 0.3723(3) 0.0719(9) Uani 1 1 d . . . . .
H00T H 0.496252 0.611135 0.415621 0.086 Uiso 1 1 calc R U . . .
C00U C 0.2308(3) 0.5637(3) 0.1724(3) 0.0718(9) Uani 1 1 d . . . . .
H00U H 0.157590 0.634956 0.157527 0.086 Uiso 1 1 calc R U . . .
C00V C 0.6357(4) 0.5816(3) 0.1999(3) 0.0722(9) Uani 1 1 d . . . . .
H00V H 0.617754 0.612487 0.127425 0.087 Uiso 1 1 calc R U . . .
C00W C 1.0170(4) 0.2016(3) 0.7269(3) 0.0815(11) Uani 1 1 d . . . . .
H00W H 1.040013 0.167418 0.798702 0.098 Uiso 1 1 calc R U . . .
C00X C 1.0763(3) 0.2834(3) 0.6727(3) 0.0738(10) Uani 1 1 d . . . . .
H00X H 1.137636 0.306021 0.708068 0.089 Uiso 1 1 calc R U . . .
C00Y C 1.0827(3) 0.2849(3) 0.1471(3) 0.0808(11) Uani 1 1 d . . . . .
H00Y H 1.159291 0.218755 0.180858 0.097 Uiso 1 1 calc R U . . .
C00Z C 0.5372(4) 0.6263(3) 0.2633(3) 0.0778(10) Uani 1 1 d . . . . .
H00Z H 0.451853 0.686924 0.234412 0.093 Uiso 1 1 calc R U . . .
C010 C 0.8916(4) 0.2196(3) 0.5683(2) 0.0746(10) Uani 1 1 d . . . . .
H010 H 0.827394 0.198203 0.534338 0.090 Uiso 1 1 calc R U . . .
C011 C 0.4785(4) 0.1468(3) 0.6129(2) 0.0799(10) Uani 1 1 d . . . . .
H011 H 0.388809 0.205859 0.600166 0.096 Uiso 1 1 calc R U . . .
C012 C 0.6191(5) 0.1299(3) 0.0016(3) 0.0830(11) Uani 1 1 d . . . . .
H012 H 0.563392 0.114930 -0.044875 0.100 Uiso 1 1 calc R U . . .
C013 C 0.7646(5) 0.1106(3) -0.0099(3) 0.0928(12) Uani 1 1 d . . . . .
H013 H 0.808673 0.082406 -0.063781 0.111 Uiso 1 1 calc R U . . .
C014 C 0.9247(4) 0.1712(3) 0.6751(3) 0.0881(11) Uani 1 1 d . . . . .
H014 H 0.883231 0.117036 0.712071 0.106 Uiso 1 1 calc R U . . .
C015 C 0.8456(4) 0.1333(3) 0.0588(3) 0.0853(11) Uani 1 1 d . . . . .
H015 H 0.945197 0.120019 0.051273 0.102 Uiso 1 1 calc R U . . .
C016 C 1.0744(4) 0.3118(3) 0.0506(3) 0.0918(11) Uani 1 1 d . . . . .
H016 H 1.003190 0.380878 0.015613 0.110 Uiso 1 1 calc R U . . .


_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
Cl01 C011 1.729(3) . ?
Cl02 C016 1.720(4) . ?
O003 H003 0.8200 . ?
O003 C00G 1.431(3) . ?
O004 H004 0.8200 . ?
O004 C00I 1.432(3) . ?
C005 C006 1.430(4) . ?
C005 C008 1.381(3) . ?
C005 C00A 1.498(4) . ?
C006 C00E 1.418(3) . ?
C006 C00H 1.420(4) . ?
C007 C009 1.429(4) . ?
C007 C00C 1.502(4) . ?
C007 C00D 1.378(4) . ?
C008 C00F 1.441(4) . ?
C008 C00I 1.498(4) . ?
C009 C00J 1.408(4) . ?
C009 C00L 1.414(4) . ?
C00A C00Q 1.388(4) . ?
C00A C00S 1.380(4) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.407(4) . ?
C00B C00F 1.371(4) . ?
C00C C00K 1.388(4) . ?
C00C C010 1.376(4) . ?
C00D C00G 1.503(4) . ?
C00D C00M 1.438(4) . ?
C00E C00R 1.412(4) . ?
C00F C00N 1.471(4) . ?
C00G H00D 0.9700 . ?
C00G H00E 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00P 1.358(4) . ?
C00I H00A 0.9700 . ?
C00I H00C 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00T 1.362(4) . ?
C00K H00K 0.9300 . ?
C00K C00X 1.393(4) . ?
C00L C00O 1.405(4) . ?
C00L C00V 1.417(4) . ?
C00M C00O 1.369(4) . ?
C00M C00Y 1.486(4) . ?
C00N H00N 0.9300 . ?
C00N C011 1.273(4) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00U 1.392(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C012 1.376(4) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.355(4) . ?
C00S H00S 0.9300 . ?
C00S C015 1.390(4) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.398(4) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.355(4) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.378(5) . ?
C00W C014 1.358(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.230(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C014 1.379(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.359(5) . ?
C013 H013 0.9300 . ?
C013 C015 1.371(5) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 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
C00G O003 H003 109.5 . . ?
C00I O004 H004 109.5 . . ?
C006 C005 C00A 119.1(2) . . ?
C008 C005 C006 120.5(2) . . ?
C008 C005 C00A 120.4(2) . . ?
C00E C006 C005 119.3(2) . . ?
C00E C006 C00H 117.6(3) . . ?
C00H C006 C005 123.1(3) . . ?
C009 C007 C00C 118.8(3) . . ?
C00D C007 C009 120.9(3) . . ?
C00D C007 C00C 120.3(2) . . ?
C005 C008 C00F 120.1(3) . . ?
C005 C008 C00I 121.4(3) . . ?
C00F C008 C00I 118.5(2) . . ?
C00J C009 C007 123.0(3) . . ?
C00J C009 C00L 118.2(3) . . ?
C00L C009 C007 118.8(3) . . ?
C00Q C00A C005 119.9(3) . . ?
C00S C00A C005 121.8(3) . . ?
C00S C00A C00Q 118.3(3) . . ?
C00E C00B H00B 118.6 . . ?
C00F C00B H00B 118.6 . . ?
C00F C00B C00E 122.8(3) . . ?
C00K C00C C007 120.8(3) . . ?
C010 C00C C007 120.8(3) . . ?
C010 C00C C00K 118.4(3) . . ?
C007 C00D C00G 120.7(2) . . ?
C007 C00D C00M 119.9(3) . . ?
C00M C00D C00G 119.2(3) . . ?
C00B C00E C006 118.6(3) . . ?
C00B C00E C00R 121.9(3) . . ?
C00R C00E C006 119.5(3) . . ?
C008 C00F C00N 120.2(3) . . ?
C00B C00F C008 118.7(2) . . ?
C00B C00F C00N 121.1(3) . . ?
O003 C00G C00D 111.5(2) . . ?
O003 C00G H00D 109.3 . . ?
O003 C00G H00E 109.3 . . ?
C00D C00G H00D 109.3 . . ?
C00D C00G H00E 109.3 . . ?
H00D C00G H00E 108.0 . . ?
C006 C00H H00H 119.5 . . ?
C00P C00H C006 121.0(3) . . ?
C00P C00H H00H 119.5 . . ?
O004 C00I C008 110.9(2) . . ?
O004 C00I H00A 109.5 . . ?
O004 C00I H00C 109.5 . . ?
C008 C00I H00A 109.5 . . ?
C008 C00I H00C 109.5 . . ?
H00A C00I H00C 108.0 . . ?
C009 C00J H00J 119.5 . . ?
C00T C00J C009 121.0(3) . . ?
C00T C00J H00J 119.5 . . ?
C00C C00K H00K 119.8 . . ?
C00C C00K C00X 120.4(3) . . ?
C00X C00K H00K 119.8 . . ?
C009 C00L C00V 119.2(3) . . ?
C00O C00L C009 119.1(3) . . ?
C00O C00L C00V 121.7(3) . . ?
C00D C00M C00Y 119.8(3) . . ?
C00O C00M C00D 118.8(3) . . ?
C00O C00M C00Y 121.2(3) . . ?
C00F C00N H00N 116.6 . . ?
C011 C00N C00F 126.8(3) . . ?
C011 C00N H00N 116.6 . . ?
C00L C00O H00O 118.8 . . ?
C00M C00O C00L 122.5(3) . . ?
C00M C00O H00O 118.8 . . ?
C00H C00P H00P 119.5 . . ?
C00H C00P C00U 120.9(3) . . ?
C00U C00P H00P 119.5 . . ?
C00A C00Q H00Q 119.4 . . ?
C012 C00Q C00A 121.1(3) . . ?
C012 C00Q H00Q 119.4 . . ?
C00E C00R H00R 119.6 . . ?
C00U C00R C00E 120.8(3) . . ?
C00U C00R H00R 119.6 . . ?
C00A C00S H00S 120.1 . . ?
C00A C00S C015 119.8(3) . . ?
C015 C00S H00S 120.1 . . ?
C00J C00T H00T 119.6 . . ?
C00J C00T C00Z 120.9(3) . . ?
C00Z C00T H00T 119.6 . . ?
C00P C00U H00U 119.9 . . ?
C00R C00U C00P 120.2(3) . . ?
C00R C00U H00U 119.9 . . ?
C00L C00V H00V 119.5 . . ?
C00Z C00V C00L 121.0(3) . . ?
C00Z C00V H00V 119.5 . . ?
C00X C00W H00W 120.1 . . ?
C014 C00W H00W 120.1 . . ?
C014 C00W C00X 119.7(3) . . ?
C00K C00X H00X 120.1 . . ?
C00W C00X C00K 119.8(3) . . ?
C00W C00X H00X 120.1 . . ?
C00M C00Y H00Y 115.6 . . ?
C016 C00Y C00M 128.9(4) . . ?
C016 C00Y H00Y 115.6 . . ?
C00T C00Z H00Z 120.2 . . ?
C00V C00Z C00T 119.7(3) . . ?
C00V C00Z H00Z 120.2 . . ?
C00C C010 H010 119.6 . . ?
C00C C010 C014 120.8(3) . . ?
C014 C010 H010 119.6 . . ?
Cl01 C011 H011 117.7 . . ?
C00N C011 Cl01 124.6(3) . . ?
C00N C011 H011 117.7 . . ?
C00Q C012 H012 119.7 . . ?
C013 C012 C00Q 120.5(3) . . ?
C013 C012 H012 119.7 . . ?
C012 C013 H013 120.4 . . ?
C012 C013 C015 119.3(3) . . ?
C015 C013 H013 120.4 . . ?
C00W C014 C010 120.8(3) . . ?
C00W C014 H014 119.6 . . ?
C010 C014 H014 119.6 . . ?
C00S C015 H015 119.5 . . ?
C013 C015 C00S 121.0(3) . . ?
C013 C015 H015 119.5 . . ?
Cl02 C016 H016 116.6 . . ?
C00Y C016 Cl02 126.8(3) . . ?
C00Y C016 H016 116.6 . . ?

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
C005 C006 C00E C00B 2.3(4) . . . . ?
C005 C006 C00E C00R -178.9(2) . . . . ?
C005 C006 C00H C00P -179.3(3) . . . . ?
C005 C008 C00F C00B 0.0(4) . . . . ?
C005 C008 C00F C00N 179.8(2) . . . . ?
C005 C008 C00I O004 107.7(3) . . . . ?
C005 C00A C00Q C012 -178.7(3) . . . . ?
C005 C00A C00S C015 178.2(3) . . . . ?
C006 C005 C008 C00F 2.0(4) . . . . ?
C006 C005 C008 C00I -179.8(2) . . . . ?
C006 C005 C00A C00Q -66.3(3) . . . . ?
C006 C005 C00A C00S 115.1(3) . . . . ?
C006 C00E C00R C00U -2.2(4) . . . . ?
C006 C00H C00P C00U -1.3(4) . . . . ?
C007 C009 C00J C00T -177.4(3) . . . . ?
C007 C009 C00L C00O 0.5(4) . . . . ?
C007 C009 C00L C00V 178.5(3) . . . . ?
C007 C00C C00K C00X -177.2(3) . . . . ?
C007 C00C C010 C014 176.8(3) . . . . ?
C007 C00D C00G O003 96.7(3) . . . . ?
C007 C00D C00M C00O -0.1(4) . . . . ?
C007 C00D C00M C00Y -176.1(3) . . . . ?
C008 C005 C006 C00E -3.1(4) . . . . ?
C008 C005 C006 C00H 175.5(3) . . . . ?
C008 C005 C00A C00Q 111.8(3) . . . . ?
C008 C005 C00A C00S -66.8(4) . . . . ?
C008 C00F C00N C011 -164.6(3) . . . . ?
C009 C007 C00C C00K -96.2(3) . . . . ?
C009 C007 C00C C010 84.9(3) . . . . ?
C009 C007 C00D C00G -172.8(2) . . . . ?
C009 C007 C00D C00M 2.7(4) . . . . ?
C009 C00J C00T C00Z -1.4(5) . . . . ?
C009 C00L C00O C00M 2.2(4) . . . . ?
C009 C00L C00V C00Z -0.7(5) . . . . ?
C00A C005 C006 C00E 175.0(2) . . . . ?
C00A C005 C006 C00H -6.4(4) . . . . ?
C00A C005 C008 C00F -176.1(2) . . . . ?
C00A C005 C008 C00I 2.1(4) . . . . ?
C00A C00Q C012 C013 0.4(5) . . . . ?
C00A C00S C015 C013 0.6(5) . . . . ?
C00B C00E C00R C00U 176.5(3) . . . . ?
C00B C00F C00N C011 15.2(5) . . . . ?
C00C C007 C009 C00J -1.9(4) . . . . ?
C00C C007 C009 C00L 179.5(2) . . . . ?
C00C C007 C00D C00G 4.8(4) . . . . ?
C00C C007 C00D C00M -179.7(2) . . . . ?
C00C C00K C00X C00W 0.0(4) . . . . ?
C00C C010 C014 C00W 0.7(5) . . . . ?
C00D C007 C009 C00J 175.7(3) . . . . ?
C00D C007 C009 C00L -2.9(4) . . . . ?
C00D C007 C00C C00K 86.2(3) . . . . ?
C00D C007 C00C C010 -92.8(3) . . . . ?
C00D C00M C00O C00L -2.4(4) . . . . ?
C00D C00M C00Y C016 179.7(4) . . . . ?
C00E C006 C00H C00P -0.7(4) . . . . ?
C00E C00B C00F C008 -0.8(4) . . . . ?
C00E C00B C00F C00N 179.4(3) . . . . ?
C00E C00R C00U C00P 0.2(5) . . . . ?
C00F C008 C00I O004 -74.0(3) . . . . ?
C00F C00B C00E C006 -0.4(4) . . . . ?
C00F C00B C00E C00R -179.1(3) . . . . ?
C00F C00N C011 Cl01 -179.1(2) . . . . ?
C00G C00D C00M C00O 175.5(3) . . . . ?
C00G C00D C00M C00Y -0.5(4) . . . . ?
C00H C006 C00E C00B -176.4(2) . . . . ?
C00H C006 C00E C00R 2.4(4) . . . . ?
C00H C00P C00U C00R 1.5(5) . . . . ?
C00I C008 C00F C00B -178.3(2) . . . . ?
C00I C008 C00F C00N 1.5(4) . . . . ?
C00J C009 C00L C00O -178.2(3) . . . . ?
C00J C009 C00L C00V -0.2(4) . . . . ?
C00J C00T C00Z C00V 0.5(5) . . . . ?
C00K C00C C010 C014 -2.2(5) . . . . ?
C00L C009 C00J C00T 1.2(4) . . . . ?
C00L C00V C00Z C00T 0.6(5) . . . . ?
C00M C00D C00G O003 -78.8(3) . . . . ?
C00M C00Y C016 Cl02 -175.2(3) . . . . ?
C00O C00L C00V C00Z 177.3(3) . . . . ?
C00O C00M C00Y C016 3.8(6) . . . . ?
C00Q C00A C00S C015 -0.4(4) . . . . ?
C00Q C012 C013 C015 -0.2(5) . . . . ?
C00S C00A C00Q C012 0.0(4) . . . . ?
C00V C00L C00O C00M -175.8(3) . . . . ?
C00X C00W C014 C010 1.2(5) . . . . ?
C00Y C00M C00O C00L 173.5(3) . . . . ?
C010 C00C C00K C00X 1.8(4) . . . . ?
C012 C013 C015 C00S -0.2(5) . . . . ?
C014 C00W C00X C00K -1.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
