# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2255801'
loop_
_audit_author_name
_audit_author_address
'Fei Zeng '
;Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C70 H60 O8'
_chemical_formula_sum            'C72 H62 Cl6 O8'
_chemical_formula_weight         1267.91
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.428(6)
_cell_length_b                   30.790(16)
_cell_length_c                   11.823(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.347(5)
_cell_angle_gamma                90
_cell_volume                     3756(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      18.45
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.323
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2636
_reflns_number_total             6631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.575
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.018
_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)+(0.1715P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2601
_refine_ls_wR_factor_ref         0.3254
_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:
 C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00J(H00J), C00K(H00K), C00O(H00O), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012)
2.d Idealised Me refined as rotating group:
 C014(H01C,H01D,H01E), C015(H01F,H01G,H01H), C016(H01I,H01J,H01K), C017(H01L,
 H01M,H01N)
;
_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 0.8759(3) 0.30506(9) 0.00847(19) 0.1411(10) Uani 1 1 d . . . . .
Cl1 Cl 1.0923(3) 0.25278(10) -0.0108(3) 0.1514(11) Uani 1 1 d . . . . .
Cl Cl 0.9375(3) 0.23204(9) 0.1545(2) 0.1583(12) Uani 1 1 d . . . . .
O004 O -0.1400(4) 0.33637(16) 0.2872(3) 0.0882(15) Uani 1 1 d . . . . .
O005 O 0.4329(4) 0.62424(15) 0.4069(4) 0.0896(14) Uani 1 1 d . . . . .
O006 O 0.0585(5) 0.33445(17) 0.7456(3) 0.0978(16) Uani 1 1 d . . . . .
O007 O 0.1232(4) 0.53935(14) 0.0611(4) 0.0925(15) Uani 1 1 d . . . . .
C008 C 0.3956(5) 0.33232(18) 0.0949(4) 0.0509(13) Uani 1 1 d . . . . .
C009 C 0.4475(5) 0.36881(17) 0.0477(4) 0.0513(13) Uani 1 1 d . . . . .
C00A C 0.3053(5) 0.33424(17) 0.1809(4) 0.0516(13) Uani 1 1 d . . . . .
C00B C 0.4211(5) 0.41419(18) 0.0869(5) 0.0544(14) Uani 1 1 d . . . . .
C00C C 0.1315(5) 0.33617(17) 0.3434(4) 0.0546(14) Uani 1 1 d . . . . .
C00D C -0.1198(5) 0.33443(17) 0.6005(5) 0.0583(14) Uani 1 1 d . . . . .
C00E C 0.4272(5) 0.29144(18) 0.0543(5) 0.0610(15) Uani 1 1 d . . . . .
H00E H 0.396049 0.266660 0.086186 0.073 Uiso 1 1 calc R U . . .
C00F C 0.2473(6) 0.62287(18) 0.2710(5) 0.0591(15) Uani 1 1 d . . . . .
C00G C 0.5231(5) 0.3637(2) -0.0388(5) 0.0636(15) Uani 1 1 d . . . . .
H00G H 0.556381 0.388124 -0.070490 0.076 Uiso 1 1 calc R U . . .
C00H C 0.3594(6) 0.6021(2) 0.3206(5) 0.0614(15) Uani 1 1 d . . . . .
C00I C 0.3555(5) 0.49763(18) 0.1550(5) 0.0603(15) Uani 1 1 d . . . . .
C00J C 0.3932(6) 0.56174(19) 0.2826(5) 0.0643(16) Uani 1 1 d . . . . .
H00J H 0.468758 0.548359 0.317373 0.077 Uiso 1 1 calc R U . . .
C00K C 0.2019(5) 0.36272(19) 0.1708(5) 0.0596(15) Uani 1 1 d . . . . .
H00K H 0.187946 0.381447 0.108554 0.072 Uiso 1 1 calc R U . . .
C00L C 0.0423(5) 0.33641(17) 0.4318(4) 0.0561(14) Uani 1 1 d . . . . .
C00M C 0.3172(5) 0.54131(18) 0.1946(5) 0.0594(15) Uani 1 1 d . . . . .
C00N C 0.2009(6) 0.56126(19) 0.1452(5) 0.0638(16) Uani 1 1 d . . . . .
C00O C 0.4370(6) 0.42548(19) 0.2007(5) 0.0659(16) Uani 1 1 d . . . . .
H00O H 0.469989 0.405254 0.255729 0.079 Uiso 1 1 calc R U . . .
C00P C -0.0941(5) 0.33608(19) 0.4023(5) 0.0639(16) Uani 1 1 d . . . . .
C00Q C 0.0139(6) 0.33488(19) 0.6310(5) 0.0651(16) Uani 1 1 d . . . . .
C00R C 0.1184(5) 0.36382(19) 0.2521(5) 0.0637(15) Uani 1 1 d . . . . .
H00R H 0.051438 0.384030 0.244182 0.076 Uiso 1 1 calc R U . . .
C00S C -0.1704(6) 0.33532(18) 0.4873(5) 0.0643(15) Uani 1 1 d . . . . .
H00S H -0.260009 0.335411 0.467248 0.077 Uiso 1 1 calc R U . . .
C00T C 0.2354(5) 0.30743(18) 0.3538(4) 0.0591(15) Uani 1 1 d . . . . .
H00T H 0.248619 0.288539 0.415762 0.071 Uiso 1 1 calc R U . . .
C00U C 0.3764(5) 0.44579(19) 0.0072(5) 0.0617(15) Uani 1 1 d . . . . .
H00U H 0.367979 0.439266 -0.070326 0.074 Uiso 1 1 calc R U . . .
C00V C 0.5028(6) 0.2869(2) -0.0310(5) 0.0697(17) Uani 1 1 d . . . . .
H00V H 0.522157 0.259428 -0.056565 0.084 Uiso 1 1 calc R U . . .
C00W C 0.1708(6) 0.60195(19) 0.1831(5) 0.0640(15) Uani 1 1 d . . . . .
H00W H 0.096121 0.615682 0.147911 0.077 Uiso 1 1 calc R U . . .
C00X C 0.3191(5) 0.30646(19) 0.2737(5) 0.0619(15) Uani 1 1 d . . . . .
H00X H 0.386900 0.286536 0.282408 0.074 Uiso 1 1 calc R U . . .
C00Y C 0.4041(6) 0.46681(19) 0.2342(5) 0.0693(17) Uani 1 1 d . . . . .
H00Y H 0.415226 0.473774 0.311546 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.5497(6) 0.3235(2) -0.0782(5) 0.0715(17) Uani 1 1 d . . . . .
H00Z H 0.599465 0.320801 -0.137072 0.086 Uiso 1 1 calc R U . . .
C010 C 0.0942(6) 0.33587(18) 0.5465(5) 0.0659(16) Uani 1 1 d . . . . .
H010 H 0.183702 0.336173 0.567339 0.079 Uiso 1 1 calc R U . . .
C011 C -0.2096(6) 0.33230(18) 0.6913(5) 0.0660(16) Uani 1 1 d . . . . .
H01A H -0.287422 0.316423 0.660998 0.079 Uiso 1 1 calc R U . . .
H01B H -0.166786 0.316520 0.757142 0.079 Uiso 1 1 calc R U . . .
C012 C 0.3446(6) 0.48637(19) 0.0409(5) 0.0637(15) Uani 1 1 d . . . . .
H012 H 0.314877 0.506926 -0.014349 0.076 Uiso 1 1 calc R U . . .
C013 C 0.9928(7) 0.2728(2) 0.0850(6) 0.092(2) Uani 1 1 d . . . . .
H013 H 1.045991 0.291247 0.140911 0.111 Uiso 1 1 calc R U . . .
C014 C 0.5508(8) 0.6047(3) 0.4621(7) 0.115(3) Uani 1 1 d . . . . .
H01C H 0.609866 0.601081 0.407618 0.173 Uiso 1 1 calc R U . . .
H01D H 0.531835 0.576862 0.492324 0.173 Uiso 1 1 calc R U . . .
H01E H 0.589518 0.623090 0.523260 0.173 Uiso 1 1 calc R U . . .
C015 C 0.0083(8) 0.5599(3) 0.0071(8) 0.135(4) Uani 1 1 d . . . . .
H01F H -0.033016 0.541838 -0.053562 0.203 Uiso 1 1 calc R U . . .
H01G H 0.029900 0.587411 -0.023558 0.203 Uiso 1 1 calc R U . . .
H01H H -0.049661 0.564491 0.062168 0.203 Uiso 1 1 calc R U . . .
C016 C 0.1922(8) 0.3378(4) 0.7797(6) 0.141(4) Uani 1 1 d . . . . .
H01I H 0.234475 0.312827 0.753470 0.211 Uiso 1 1 calc R U . . .
H01J H 0.210028 0.339324 0.861542 0.211 Uiso 1 1 calc R U . . .
H01K H 0.223899 0.363587 0.747371 0.211 Uiso 1 1 calc R U . . .
C017 C -0.2767(7) 0.3358(4) 0.2558(6) 0.154(5) Uani 1 1 d . . . . .
H01L H -0.297563 0.338243 0.174300 0.231 Uiso 1 1 calc R U . . .
H01M H -0.314237 0.359730 0.291496 0.231 Uiso 1 1 calc R U . . .
H01N H -0.310817 0.309015 0.280561 0.231 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
Cl2 C013 1.723(7) . ?
Cl1 C013 1.755(8) . ?
Cl C013 1.650(7) . ?
O004 C00P 1.375(6) . ?
O004 C017 1.420(8) . ?
O005 C00H 1.366(6) . ?
O005 C014 1.438(8) . ?
O006 C00Q 1.367(7) . ?
O006 C016 1.398(9) . ?
O007 C00N 1.366(6) . ?
O007 C015 1.422(8) . ?
C008 C009 1.398(7) . ?
C008 C00A 1.484(7) . ?
C008 C00E 1.403(7) . ?
C009 C00B 1.510(7) . ?
C009 C00G 1.388(7) . ?
C00A C00K 1.382(7) . ?
C00A C00X 1.382(7) . ?
C00B C00O 1.375(7) . ?
C00B C00U 1.387(7) . ?
C00C C00L 1.496(7) . ?
C00C C00R 1.366(7) . ?
C00C C00T 1.391(7) . ?
C00D C00Q 1.388(8) . ?
C00D C00S 1.365(8) . ?
C00D C011 1.525(8) . ?
C00E H00E 0.9300 . ?
C00E C00V 1.375(8) . ?
C00F C00H 1.386(8) . ?
C00F C00W 1.375(8) . ?
C00F C011 1.519(8) 3_566 ?
C00G H00G 0.9300 . ?
C00G C00Z 1.365(8) . ?
C00H C00J 1.384(8) . ?
C00I C00M 1.497(8) . ?
C00I C00Y 1.377(8) . ?
C00I C012 1.382(8) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.367(8) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.387(7) . ?
C00L C00P 1.415(7) . ?
C00L C010 1.385(7) . ?
C00M C00N 1.408(8) . ?
C00N C00W 1.382(8) . ?
C00O H00O 0.9300 . ?
C00O C00Y 1.391(8) . ?
C00P C00S 1.371(8) . ?
C00Q C010 1.395(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.378(7) . ?
C00U H00U 0.9300 . ?
C00U C012 1.367(8) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.378(8) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H012 0.9300 . ?
C013 H013 0.9800 . ?
C014 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C017 H01M 0.9600 . ?
C017 H01N 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
C00P O004 C017 116.8(5) . . ?
C00H O005 C014 118.7(5) . . ?
C00Q O006 C016 117.8(5) . . ?
C00N O007 C015 118.6(5) . . ?
C009 C008 C00A 124.2(5) . . ?
C009 C008 C00E 117.5(5) . . ?
C00E C008 C00A 118.3(5) . . ?
C008 C009 C00B 121.5(5) . . ?
C00G C009 C008 119.8(5) . . ?
C00G C009 C00B 118.7(5) . . ?
C00K C00A C008 122.1(5) . . ?
C00K C00A C00X 116.8(5) . . ?
C00X C00A C008 121.1(5) . . ?
C00O C00B C009 122.2(5) . . ?
C00O C00B C00U 117.9(5) . . ?
C00U C00B C009 119.9(5) . . ?
C00R C00C C00L 123.2(5) . . ?
C00R C00C C00T 116.9(5) . . ?
C00T C00C C00L 119.8(5) . . ?
C00Q C00D C011 120.9(5) . . ?
C00S C00D C00Q 119.0(5) . . ?
C00S C00D C011 120.1(5) . . ?
C008 C00E H00E 119.0 . . ?
C00V C00E C008 122.0(5) . . ?
C00V C00E H00E 119.0 . . ?
C00H C00F C011 122.3(5) . 3_566 ?
C00W C00F C00H 117.7(5) . . ?
C00W C00F C011 120.1(6) . 3_566 ?
C009 C00G H00G 119.3 . . ?
C00Z C00G C009 121.3(6) . . ?
C00Z C00G H00G 119.3 . . ?
O005 C00H C00F 115.6(5) . . ?
O005 C00H C00J 123.3(6) . . ?
C00J C00H C00F 121.1(5) . . ?
C00Y C00I C00M 119.7(5) . . ?
C00Y C00I C012 117.4(5) . . ?
C012 C00I C00M 122.8(5) . . ?
C00H C00J H00J 119.6 . . ?
C00M C00J C00H 120.9(6) . . ?
C00M C00J H00J 119.6 . . ?
C00A C00K H00K 119.5 . . ?
C00A C00K C00R 121.1(5) . . ?
C00R C00K H00K 119.5 . . ?
C00P C00L C00C 122.2(5) . . ?
C010 C00L C00C 119.3(5) . . ?
C010 C00L C00P 118.5(5) . . ?
C00J C00M C00I 120.0(5) . . ?
C00J C00M C00N 119.0(5) . . ?
C00N C00M C00I 121.0(5) . . ?
O007 C00N C00M 118.0(5) . . ?
O007 C00N C00W 123.1(5) . . ?
C00W C00N C00M 118.9(5) . . ?
C00B C00O H00O 119.7 . . ?
C00B C00O C00Y 120.7(5) . . ?
C00Y C00O H00O 119.7 . . ?
O004 C00P C00L 116.0(5) . . ?
C00S C00P O004 124.7(5) . . ?
C00S C00P C00L 119.3(5) . . ?
O006 C00Q C00D 116.2(5) . . ?
O006 C00Q C010 123.9(5) . . ?
C00D C00Q C010 119.9(5) . . ?
C00C C00R C00K 122.1(5) . . ?
C00C C00R H00R 118.9 . . ?
C00K C00R H00R 118.9 . . ?
C00D C00S C00P 122.4(5) . . ?
C00D C00S H00S 118.8 . . ?
C00P C00S H00S 118.8 . . ?
C00C C00T H00T 119.4 . . ?
C00X C00T C00C 121.1(5) . . ?
C00X C00T H00T 119.4 . . ?
C00B C00U H00U 119.5 . . ?
C012 C00U C00B 121.0(5) . . ?
C012 C00U H00U 119.5 . . ?
C00E C00V H00V 120.4 . . ?
C00E C00V C00Z 119.3(6) . . ?
C00Z C00V H00V 120.4 . . ?
C00F C00W C00N 122.4(6) . . ?
C00F C00W H00W 118.8 . . ?
C00N C00W H00W 118.8 . . ?
C00A C00X H00X 119.1 . . ?
C00T C00X C00A 121.9(5) . . ?
C00T C00X H00X 119.1 . . ?
C00I C00Y C00O 121.3(5) . . ?
C00I C00Y H00Y 119.4 . . ?
C00O C00Y H00Y 119.4 . . ?
C00G C00Z C00V 120.1(6) . . ?
C00G C00Z H00Z 120.0 . . ?
C00V C00Z H00Z 120.0 . . ?
C00L C010 C00Q 120.8(5) . . ?
C00L C010 H010 119.6 . . ?
C00Q C010 H010 119.6 . . ?
C00D C011 H01A 109.2 . . ?
C00D C011 H01B 109.2 . . ?
C00F C011 C00D 112.3(4) 3_566 . ?
C00F C011 H01A 109.2 3_566 . ?
C00F C011 H01B 109.2 3_566 . ?
H01A C011 H01B 107.9 . . ?
C00I C012 H012 119.2 . . ?
C00U C012 C00I 121.7(6) . . ?
C00U C012 H012 119.2 . . ?
Cl2 C013 Cl1 107.7(4) . . ?
Cl2 C013 H013 108.0 . . ?
Cl1 C013 H013 108.0 . . ?
Cl C013 Cl2 115.4(5) . . ?
Cl C013 Cl1 109.6(4) . . ?
Cl C013 H013 108.0 . . ?
O005 C014 H01C 109.5 . . ?
O005 C014 H01D 109.5 . . ?
O005 C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
O007 C015 H01F 109.5 . . ?
O007 C015 H01G 109.5 . . ?
O007 C015 H01H 109.5 . . ?
H01F C015 H01G 109.5 . . ?
H01F C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
O006 C016 H01I 109.5 . . ?
O006 C016 H01J 109.5 . . ?
O006 C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
O004 C017 H01L 109.5 . . ?
O004 C017 H01M 109.5 . . ?
O004 C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O004 C00P C00S C00D 179.0(6) . . . . ?
O005 C00H C00J C00M -178.9(5) . . . . ?
O006 C00Q C010 C00L -179.8(5) . . . . ?
O007 C00N C00W C00F 177.3(5) . . . . ?
C008 C009 C00B C00O 49.7(7) . . . . ?
C008 C009 C00B C00U -128.8(5) . . . . ?
C008 C009 C00G C00Z -0.9(8) . . . . ?
C008 C00A C00K C00R 179.7(5) . . . . ?
C008 C00A C00X C00T -179.2(5) . . . . ?
C008 C00E C00V C00Z 0.2(9) . . . . ?
C009 C008 C00A C00K 44.4(7) . . . . ?
C009 C008 C00A C00X -137.5(5) . . . . ?
C009 C008 C00E C00V -2.0(8) . . . . ?
C009 C00B C00O C00Y -176.0(5) . . . . ?
C009 C00B C00U C012 176.1(5) . . . . ?
C009 C00G C00Z C00V -1.0(9) . . . . ?
C00A C008 C009 C00B 3.7(7) . . . . ?
C00A C008 C009 C00G -175.0(5) . . . . ?
C00A C008 C00E C00V 175.4(5) . . . . ?
C00A C00K C00R C00C -2.1(9) . . . . ?
C00B C009 C00G C00Z -179.6(5) . . . . ?
C00B C00O C00Y C00I -0.3(9) . . . . ?
C00B C00U C012 C00I 0.0(9) . . . . ?
C00C C00L C00P O004 -1.2(8) . . . . ?
C00C C00L C00P C00S 178.5(5) . . . . ?
C00C C00L C010 C00Q -178.2(5) . . . . ?
C00C C00T C00X C00A 1.0(9) . . . . ?
C00D C00Q C010 C00L 0.0(9) . . . . ?
C00E C008 C009 C00B -179.0(5) . . . . ?
C00E C008 C009 C00G 2.3(7) . . . . ?
C00E C008 C00A C00K -132.8(6) . . . . ?
C00E C008 C00A C00X 45.2(7) . . . . ?
C00E C00V C00Z C00G 1.3(9) . . . . ?
C00F C00H C00J C00M 0.2(9) . . . . ?
C00G C009 C00B C00O -131.6(6) . . . . ?
C00G C009 C00B C00U 49.9(7) . . . . ?
C00H C00F C00W C00N 1.2(8) . . . . ?
C00H C00J C00M C00I -179.8(5) . . . . ?
C00H C00J C00M C00N -2.1(8) . . . . ?
C00I C00M C00N O007 0.7(8) . . . . ?
C00I C00M C00N C00W -178.8(5) . . . . ?
C00J C00M C00N O007 -176.9(5) . . . . ?
C00J C00M C00N C00W 3.5(8) . . . . ?
C00K C00A C00X C00T -1.1(8) . . . . ?
C00L C00C C00R C00K -179.5(5) . . . . ?
C00L C00C C00T C00X 180.0(5) . . . . ?
C00L C00P C00S C00D -0.7(9) . . . . ?
C00M C00I C00Y C00O 178.0(5) . . . . ?
C00M C00I C012 C00U -177.9(5) . . . . ?
C00M C00N C00W C00F -3.1(9) . . . . ?
C00O C00B C00U C012 -2.4(8) . . . . ?
C00P C00L C010 C00Q 0.2(8) . . . . ?
C00Q C00D C00S C00P 0.9(9) . . . . ?
C00Q C00D C011 C00F 90.9(7) . . . 3_566 ?
C00R C00C C00L C00P 49.1(8) . . . . ?
C00R C00C C00L C010 -132.5(6) . . . . ?
C00R C00C C00T C00X -1.4(8) . . . . ?
C00S C00D C00Q O006 179.3(5) . . . . ?
C00S C00D C00Q C010 -0.5(8) . . . . ?
C00S C00D C011 C00F -90.0(7) . . . 3_566 ?
C00T C00C C00L C00P -132.4(6) . . . . ?
C00T C00C C00L C010 46.0(8) . . . . ?
C00T C00C C00R C00K 2.0(8) . . . . ?
C00U C00B C00O C00Y 2.5(8) . . . . ?
C00W C00F C00H O005 179.4(5) . . . . ?
C00W C00F C00H C00J 0.3(8) . . . . ?
C00X C00A C00K C00R 1.6(8) . . . . ?
C00Y C00I C00M C00J 41.5(8) . . . . ?
C00Y C00I C00M C00N -136.1(6) . . . . ?
C00Y C00I C012 C00U 2.2(9) . . . . ?
C010 C00L C00P O004 -179.6(5) . . . . ?
C010 C00L C00P C00S 0.1(8) . . . . ?
C011 C00D C00Q O006 -1.6(8) . . . . ?
C011 C00D C00Q C010 178.6(5) . . . . ?
C011 C00D C00S C00P -178.3(5) . . . . ?
C011 C00F C00H O005 0.9(8) 3_566 . . . ?
C011 C00F C00H C00J -178.2(5) 3_566 . . . ?
C011 C00F C00W C00N 179.7(5) 3_566 . . . ?
C012 C00I C00M C00J -138.4(6) . . . . ?
C012 C00I C00M C00N 44.0(8) . . . . ?
C012 C00I C00Y C00O -2.1(9) . . . . ?
C014 O005 C00H C00F -179.8(6) . . . . ?
C014 O005 C00H C00J -0.7(9) . . . . ?
C015 O007 C00N C00M -177.3(7) . . . . ?
C015 O007 C00N C00W 2.2(10) . . . . ?
C016 O006 C00Q C00D -175.8(7) . . . . ?
C016 O006 C00Q C010 4.0(10) . . . . ?
C017 O004 C00P C00L 179.7(7) . . . . ?
C017 O004 C00P C00S -0.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.241 0.000 0.000 419.0 128.1 '2 CHCl3'
2 0.014 0.500 0.500 419.0 128.1 '2 CHCl3'

_olex2_submission_special_instructions 'No special instructions were received'
