# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_tb_ant
_database_code_depnum_ccdc_archive 'CCDC 1525253'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_audit_creation_date             2016-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H56 O12, C H Cl3'
_chemical_formula_sum            'C57 H57 Cl3 O12'
_chemical_formula_weight         1040.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.6563(10)
_cell_length_b                   17.4377(17)
_cell_length_c                   23.663(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.451(11)
_cell_angle_gamma                90
_cell_volume                     5099.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.903
_cell_measurement_theta_min      3.826
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8910
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.903
_diffrn_reflns_theta_min         3.826
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2501
_reflns_number_total             4904
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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    ?
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.1234
_refine_ls_restrained_S_all      1.355
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3838
_refine_ls_wR_factor_ref         0.4288
_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. Restrained distances
 Cl4-C1C = Cl2-C1C = Cl3-C1C
 1.7 with sigma of 0.02
 O22-C34 = O22-C34A
 1.44 with sigma of 0.02
 Cl2-Cl4
 2.7 with sigma of 0.04
 Cl3-Cl4
 2.7 with sigma of 0.04
 Cl3-Cl2
 2.7 with sigma of 0.04
 C24-C34
 2.4 with sigma of 0.04
 C34A-C24
 2.4 with sigma of 0.04
3. Rigid bond restraints
 Cl3, Cl2, C1C, Cl4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34A, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Fixed Sof: Cl3(0.5) Cl2(0.5) C1C(0.5) H1C(0.5) Cl4(0.5)
5.a Ternary CH refined with riding coordinates:
 C1C(H1C)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C15(H15), C20(H20), C23(H23), C29(H29)
5.d Idealised Me refined with riding coordinates:
 C35(H35A,H35B,H35C)
5.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C39(H39A,H39B,H39C), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.8508(5) 0.0375(3) 0.5324(2) 0.1144(16) Uani 1 1 d . . . . .
O4 O 0.8604(5) 0.0122(3) 0.2222(2) 0.1159(16) Uani 1 1 d . . . . .
C0AA C 0.6877(7) 0.1103(4) 0.5243(3) 0.0982(19) Uani 1 1 d . . . . .
C6 C 0.6963(7) 0.0028(3) 0.4594(3) 0.0999(19) Uani 1 1 d . . . . .
C7 C 0.6674(9) 0.2137(4) 0.5913(3) 0.116(3) Uani 1 1 d . . . . .
C8 C 0.7326(7) 0.1579(4) 0.5713(3) 0.110(2) Uani 1 1 d . . . . .
H8 H 0.8067 0.1528 0.5897 0.132 Uiso 1 1 calc R . . . .
C9 C 0.7117(10) 0.2623(5) 0.6412(3) 0.131(3) Uani 1 1 d . . . . .
C10 C 0.5851(8) 0.0168(4) 0.4324(3) 0.112(2) Uani 1 1 d . . . . .
H10 H 0.5503 -0.0148 0.4012 0.135 Uiso 1 1 calc R . . . .
C11 C 0.5794(7) 0.1217(4) 0.4979(3) 0.106(2) Uani 1 1 d . . . . .
C12 C 0.5554(7) 0.2246(4) 0.5625(3) 0.107(2) Uani 1 1 d . . . . .
O13 O 0.4228(5) 0.0905(4) 0.4260(3) 0.134(2) Uani 1 1 d . . . . .
O14 O 0.8150(7) 0.2480(4) 0.6678(3) 0.141(2) Uani 1 1 d . . . . .
C15 C 0.8219(5) -0.0849(4) 0.2884(3) 0.0976(18) Uani 1 1 d . . . . .
H15 H 0.8316 -0.1253 0.2631 0.117 Uiso 1 1 calc R . . . .
C16 C 0.7547(8) -0.0630(4) 0.4375(3) 0.116(2) Uani 1 1 d . . . . .
H16A H 0.7081 -0.1092 0.4330 0.140 Uiso 1 1 calc R . . . .
H16B H 0.8217 -0.0748 0.4665 0.140 Uiso 1 1 calc R . . . .
C17 C 0.7474(7) 0.0493(4) 0.5041(3) 0.103(2) Uani 1 1 d . . . . .
C18 C 0.6415(10) 0.3149(4) 0.6594(3) 0.124(3) Uani 1 1 d . . . . .
O19 O 1.1128(6) 0.2110(4) 0.4459(3) 0.139(2) Uani 1 1 d . . . . .
C20 C 0.7936(9) 0.0301(4) 0.3618(3) 0.131(3) Uani 1 1 d . . . . .
H20 H 0.7852 0.0702 0.3876 0.158 Uiso 1 1 calc R . . . .
C21 C 0.6846(14) 0.3670(5) 0.7104(4) 0.181(5) Uani 1 1 d . . . . .
H21A H 0.6389 0.3619 0.7393 0.217 Uiso 1 1 calc R . . . .
H21B H 0.7591 0.3512 0.7290 0.217 Uiso 1 1 calc R . . . .
O22 O 0.7860(7) -0.1746(3) 0.3598(3) 0.154(3) Uani 1 1 d D U . . .
C23 C 0.5338(9) 0.3217(5) 0.6293(4) 0.126(3) Uani 1 1 d . . . . .
H23 H 0.4899 0.3593 0.6420 0.151 Uiso 1 1 calc R . . . .
C24 C 0.7960(6) -0.1011(4) 0.3414(3) 0.0994(18) Uani 1 1 d D . . . .
C25 C 0.8335(6) -0.0096(4) 0.2730(3) 0.1023(19) Uani 1 1 d . . . . .
C26 C 0.5312(7) 0.0723(5) 0.4503(3) 0.108(2) Uani 1 1 d . . . . .
C27 C 0.7839(7) -0.0445(4) 0.3797(3) 0.105(2) Uani 1 1 d . . . . .
C28 C 0.4903(8) 0.2799(4) 0.5850(4) 0.117(2) Uani 1 1 d . . . . .
C29 C 0.5148(7) 0.1783(5) 0.5164(4) 0.112(2) Uani 1 1 d . . . . .
H29 H 0.4417 0.1843 0.4964 0.134 Uiso 1 1 calc R . . . .
C30 C 0.8148(9) 0.0504(5) 0.3086(3) 0.131(3) Uani 1 1 d . . . . .
C31 C 0.8767(7) -0.0461(5) 0.1832(3) 0.118(2) Uani 1 1 d . . . . .
H31A H 0.9391 -0.0775 0.2013 0.177 Uiso 1 1 calc GR . . . .
H31B H 0.8902 -0.0227 0.1478 0.177 Uiso 1 1 calc GR . . . .
H31C H 0.8120 -0.0785 0.1736 0.177 Uiso 1 1 calc GR . . . .
C32 C 0.3675(8) 0.0444(5) 0.3777(4) 0.137(3) Uani 1 1 d . . . . .
H32A H 0.4025 0.0513 0.3449 0.205 Uiso 1 1 calc GR . . . .
H32B H 0.2917 0.0606 0.3664 0.205 Uiso 1 1 calc GR . . . .
H32C H 0.3708 -0.0097 0.3890 0.205 Uiso 1 1 calc GR . . . .
C33 C 0.9266(7) 0.0877(5) 0.5145(5) 0.131(3) Uani 1 1 d . . . . .
H33A H 0.9488 0.0659 0.4807 0.197 Uiso 1 1 calc GR . . . .
H33B H 0.9902 0.0938 0.5461 0.197 Uiso 1 1 calc GR . . . .
H33C H 0.8928 0.1378 0.5043 0.197 Uiso 1 1 calc GR . . . .
C34 C 0.761(4) -0.2319(11) 0.3126(8) 0.190(15) Uani 0.59(4) 1 d D U P A 1
H34A H 0.7126 -0.2091 0.2789 0.284 Uiso 0.59(4) 1 calc GR . P A 1
H34B H 0.7261 -0.2765 0.3258 0.284 Uiso 0.59(4) 1 calc GR . P A 1
H34C H 0.8284 -0.2480 0.3019 0.284 Uiso 0.59(4) 1 calc GR . P A 1
C35 C 1.1835(10) 0.1603(8) 0.4258(5) 0.182(5) Uani 1 1 d . . . . .
H35A H 1.2029 0.1180 0.4533 0.272 Uiso 1 1 calc R . . . .
H35B H 1.2492 0.1879 0.4222 0.272 Uiso 1 1 calc R . . . .
H35C H 1.1476 0.1398 0.3880 0.272 Uiso 1 1 calc R . . . .
C39 C 0.8888(9) 0.2855(9) 0.6453(5) 0.183(5) Uani 1 1 d . . . . .
H39A H 0.9345 0.3166 0.6755 0.275 Uiso 1 1 calc GR . . . .
H39B H 0.8520 0.3188 0.6138 0.275 Uiso 1 1 calc GR . . . .
H39C H 0.9339 0.2483 0.6302 0.275 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.4554(13) -0.1284(7) 0.2996(6) 0.132(4) Uani 0.5 1 d D U P B -1
Cl2 Cl 0.5448(3) 0.0051(2) 0.25703(15) 0.1117(12) Uani 0.5 1 d D U P B -1
C1C C 0.4639(9) -0.0754(6) 0.2387(5) 0.093(3) Uani 0.5 1 d D U P B -1
H1C H 0.3895 -0.0578 0.2199 0.111 Uiso 0.5 1 calc R . P B -1
Cl4 Cl 0.5129(13) -0.1327(6) 0.1887(5) 0.139(4) Uani 0.5 1 d D U P B -1
C34A C 0.846(5) -0.2298(15) 0.334(3) 0.27(3) Uani 0.41(4) 1 d D U P A 2
H34D H 0.7985 -0.2536 0.3003 0.400 Uiso 0.41(4) 1 calc GR . P A 2
H34E H 0.8758 -0.2694 0.3622 0.400 Uiso 0.41(4) 1 calc GR . P A 2
H34F H 0.9061 -0.2038 0.3211 0.400 Uiso 0.41(4) 1 calc GR . P A 2


_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
O3 C17 1.352(9) . ?
O3 C33 1.428(10) . ?
O4 C25 1.372(9) . ?
O4 C31 1.419(8) . ?
C0AA C8 1.405(9) . ?
C0AA C11 1.392(11) . ?
C0AA C17 1.445(10) . ?
C6 C10 1.434(12) . ?
C6 C16 1.516(10) . ?
C6 C17 1.379(10) . ?
C7 C8 1.421(11) . ?
C7 C9 1.464(10) . ?
C7 C12 1.447(12) . ?
C8 H8 0.9500 . ?
C9 O14 1.347(12) . ?
C9 C18 1.408(13) . ?
C10 H10 0.9500 . ?
C10 C26 1.305(11) . ?
C11 C26 1.445(10) . ?
C11 C29 1.410(11) . ?
C12 C28 1.443(11) . ?
C12 C29 1.364(11) . ?
O13 C26 1.405(10) . ?
O13 C32 1.448(10) . ?
O14 C39 1.340(13) . ?
C15 H15 0.9500 . ?
C15 C24 1.391(10) . ?
C15 C25 1.377(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C27 1.527(10) . ?
C18 C21 1.514(11) . ?
C18 C23 1.400(13) . ?
O19 C28 1.361(11) 7_656 ?
O19 C35 1.412(12) . ?
C20 H20 0.9500 . ?
C20 C27 1.382(10) . ?
C20 C30 1.388(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C30 1.509(11) 7_656 ?
O22 C24 1.368(9) . ?
O22 C34 1.480(13) . ?
O22 C34A 1.449(17) . ?
C23 H23 0.9500 . ?
C23 C28 1.298(12) . ?
C24 C27 1.370(9) . ?
C25 C30 1.395(11) . ?
C28 O19 1.361(11) 7_656 ?
C29 H29 0.9500 . ?
C30 C21 1.509(11) 7_656 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Cl3 C1C 1.736(13) . ?
Cl2 C1C 1.736(10) . ?
C1C H1C 1.0000 . ?
C1C Cl4 1.759(12) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?

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
C17 O3 C33 113.6(6) . . ?
C25 O4 C31 117.9(6) . . ?
C8 C0AA C17 123.1(8) . . ?
C11 C0AA C8 117.5(7) . . ?
C11 C0AA C17 119.4(6) . . ?
C10 C6 C16 118.8(6) . . ?
C17 C6 C10 119.6(7) . . ?
C17 C6 C16 121.7(8) . . ?
C8 C7 C9 121.1(10) . . ?
C8 C7 C12 120.9(6) . . ?
C12 C7 C9 118.0(9) . . ?
C0AA C8 C7 120.2(8) . . ?
C0AA C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O14 C9 C7 115.8(9) . . ?
O14 C9 C18 126.2(8) . . ?
C18 C9 C7 117.9(10) . . ?
C6 C10 H10 119.6 . . ?
C26 C10 C6 120.9(7) . . ?
C26 C10 H10 119.6 . . ?
C0AA C11 C26 118.3(7) . . ?
C0AA C11 C29 122.7(7) . . ?
C29 C11 C26 119.0(8) . . ?
C28 C12 C7 119.5(7) . . ?
C29 C12 C7 117.4(7) . . ?
C29 C12 C28 123.0(9) . . ?
C26 O13 C32 117.4(8) . . ?
C39 O14 C9 114.5(8) . . ?
C24 C15 H15 120.3 . . ?
C25 C15 H15 120.3 . . ?
C25 C15 C24 119.4(7) . . ?
C6 C16 H16A 109.2 . . ?
C6 C16 H16B 109.2 . . ?
C6 C16 C27 112.1(6) . . ?
H16A C16 H16B 107.9 . . ?
C27 C16 H16A 109.2 . . ?
C27 C16 H16B 109.2 . . ?
O3 C17 C0AA 117.9(6) . . ?
O3 C17 C6 122.3(7) . . ?
C6 C17 C0AA 119.7(8) . . ?
C9 C18 C21 119.5(11) . . ?
C23 C18 C9 120.5(8) . . ?
C23 C18 C21 119.9(10) . . ?
C28 O19 C35 119.7(9) 7_656 . ?
C27 C20 H20 117.8 . . ?
C27 C20 C30 124.4(7) . . ?
C30 C20 H20 117.8 . . ?
C18 C21 H21A 109.4 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C30 C21 C18 111.1(7) 7_656 . ?
C30 C21 H21A 109.4 7_656 . ?
C30 C21 H21B 109.4 7_656 . ?
C24 O22 C34 114.3(10) . . ?
C24 O22 C34A 113.2(14) . . ?
C18 C23 H23 118.0 . . ?
C28 C23 C18 124.1(10) . . ?
C28 C23 H23 118.0 . . ?
O22 C24 C15 122.2(6) . . ?
O22 C24 C27 115.7(7) . . ?
C27 C24 C15 122.1(7) . . ?
O4 C25 C15 123.9(6) . . ?
O4 C25 C30 115.2(7) . . ?
C15 C25 C30 120.9(7) . . ?
C10 C26 C11 122.1(8) . . ?
C10 C26 O13 124.6(7) . . ?
O13 C26 C11 113.3(8) . . ?
C20 C27 C16 121.9(7) . . ?
C24 C27 C16 121.6(6) . . ?
C24 C27 C20 116.4(7) . . ?
O19 C28 C12 115.9(8) 7_656 . ?
C23 C28 C12 119.9(10) . . ?
C23 C28 O19 124.0(10) . 7_656 ?
C11 C29 H29 119.4 . . ?
C12 C29 C11 121.2(8) . . ?
C12 C29 H29 119.4 . . ?
C20 C30 C21 121.9(8) . 7_656 ?
C20 C30 C25 116.5(7) . . ?
C25 C30 C21 121.6(7) . 7_656 ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O13 C32 H32A 109.5 . . ?
O13 C32 H32B 109.5 . . ?
O13 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O22 C34 H34A 109.5 . . ?
O22 C34 H34B 109.5 . . ?
O22 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O19 C35 H35A 109.5 . . ?
O19 C35 H35B 109.5 . . ?
O19 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C39 H39A 109.5 . . ?
O14 C39 H39B 109.5 . . ?
O14 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl3 C1C Cl2 111.2(8) . . ?
Cl3 C1C H1C 108.1 . . ?
Cl3 C1C Cl4 110.5(7) . . ?
Cl2 C1C H1C 108.1 . . ?
Cl2 C1C Cl4 110.7(8) . . ?
Cl4 C1C H1C 108.1 . . ?
O22 C34A H34D 109.5 . . ?
O22 C34A H34E 109.5 . . ?
O22 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
O4 C25 C30 C20 -176.4(9) . . . . ?
O4 C25 C30 C21 4.9(14) . . . 7_656 ?
C0AA C11 C26 C10 1.6(11) . . . . ?
C0AA C11 C26 O13 -178.3(6) . . . . ?
C0AA C11 C29 C12 -1.2(10) . . . . ?
C6 C10 C26 C11 -0.6(11) . . . . ?
C6 C10 C26 O13 179.2(7) . . . . ?
C6 C16 C27 C20 22.9(12) . . . . ?
C6 C16 C27 C24 -153.5(8) . . . . ?
C7 C9 O14 C39 87.1(10) . . . . ?
C7 C9 C18 C21 -179.1(7) . . . . ?
C7 C9 C18 C23 -1.9(10) . . . . ?
C7 C12 C28 O19 177.3(6) . . . 7_656 ?
C7 C12 C28 C23 3.1(11) . . . . ?
C7 C12 C29 C11 0.5(10) . . . . ?
C8 C0AA C11 C26 -178.8(6) . . . . ?
C8 C0AA C11 C29 0.0(9) . . . . ?
C8 C0AA C17 O3 0.8(9) . . . . ?
C8 C0AA C17 C6 177.1(6) . . . . ?
C8 C7 C9 O14 -2.8(10) . . . . ?
C8 C7 C9 C18 -178.4(6) . . . . ?
C8 C7 C12 C28 177.8(6) . . . . ?
C8 C7 C12 C29 1.3(9) . . . . ?
C9 C7 C8 C0AA 178.1(6) . . . . ?
C9 C7 C12 C28 -2.6(9) . . . . ?
C9 C7 C12 C29 -179.2(6) . . . . ?
C9 C18 C21 C30 112.4(11) . . . 7_656 ?
C9 C18 C23 C28 2.4(11) . . . . ?
C10 C6 C16 C27 74.9(9) . . . . ?
C10 C6 C17 O3 177.8(6) . . . . ?
C10 C6 C17 C0AA 1.7(9) . . . . ?
C11 C0AA C8 C7 1.8(9) . . . . ?
C11 C0AA C17 O3 -177.0(6) . . . . ?
C11 C0AA C17 C6 -0.7(9) . . . . ?
C12 C7 C8 C0AA -2.4(9) . . . . ?
C12 C7 C9 O14 177.6(6) . . . . ?
C12 C7 C9 C18 2.1(9) . . . . ?
O14 C9 C18 C21 5.9(11) . . . . ?
O14 C9 C18 C23 -176.9(7) . . . . ?
C15 C24 C27 C16 179.6(7) . . . . ?
C15 C24 C27 C20 3.0(12) . . . . ?
C15 C25 C30 C20 5.4(14) . . . . ?
C15 C25 C30 C21 -173.4(10) . . . 7_656 ?
C16 C6 C10 C26 179.3(7) . . . . ?
C16 C6 C17 O3 -2.5(9) . . . . ?
C16 C6 C17 C0AA -178.6(6) . . . . ?
C17 C0AA C8 C7 -176.1(5) . . . . ?
C17 C0AA C11 C26 -0.9(9) . . . . ?
C17 C0AA C11 C29 177.9(6) . . . . ?
C17 C6 C10 C26 -1.0(10) . . . . ?
C17 C6 C16 C27 -104.8(8) . . . . ?
C18 C9 O14 C39 -97.8(11) . . . . ?
C18 C23 C28 C12 -3.0(12) . . . . ?
C18 C23 C28 O19 -176.7(7) . . . 7_656 ?
C21 C18 C23 C28 179.6(8) . . . . ?
O22 C24 C27 C16 -3.3(12) . . . . ?
O22 C24 C27 C20 -179.9(8) . . . . ?
C23 C18 C21 C30 -64.8(14) . . . 7_656 ?
C24 C15 C25 O4 179.0(7) . . . . ?
C24 C15 C25 C30 -2.9(12) . . . . ?
C25 C15 C24 O22 -178.4(7) . . . . ?
C25 C15 C24 C27 -1.5(11) . . . . ?
C26 C11 C29 C12 177.7(7) . . . . ?
C27 C20 C30 C21 174.9(11) . . . 7_656 ?
C27 C20 C30 C25 -3.9(17) . . . . ?
C28 C12 C29 C11 -175.9(6) . . . . ?
C29 C11 C26 C10 -177.3(7) . . . . ?
C29 C11 C26 O13 2.8(10) . . . . ?
C29 C12 C28 O19 -6.3(11) . . . 7_656 ?
C29 C12 C28 C23 179.5(7) . . . . ?
C30 C20 C27 C16 -176.8(10) . . . . ?
C30 C20 C27 C24 -0.2(16) . . . . ?
C31 O4 C25 C15 0.4(11) . . . . ?
C31 O4 C25 C30 -177.8(7) . . . . ?
C32 O13 C26 C10 -0.3(11) . . . . ?
C32 O13 C26 C11 179.6(7) . . . . ?
C33 O3 C17 C0AA -82.4(8) . . . . ?
C33 O3 C17 C6 101.3(8) . . . . ?
C34 O22 C24 C15 -23(2) . . . . ?
C34 O22 C24 C27 160(2) . . . . ?
C34A O22 C24 C15 25(4) . . . . ?
C34A O22 C24 C27 -152(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
