# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_Ester-TPA
_database_code_depnum_ccdc_archive 'CCDC 1507841'
_audit_update_record             
;
2016-10-02 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H33 N O6, C H2 Cl2'
_chemical_formula_sum            'C43 H35 Cl2 N O6'
_chemical_formula_weight         732.62
_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'
N N 0.0061 0.0033 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.3596(6)
_cell_length_b                   10.8125(6)
_cell_length_c                   24.7814(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.824(4)
_cell_angle_gamma                90.00
_cell_volume                     3719.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    287.56(10)
_cell_measurement_theta_max      28.8530
_cell_measurement_theta_min      3.7540
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-greenish
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.56(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1068
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   1.00   1.00   30.00    --  -17.54 -77.00   0.00   85
  2  ω     -6.00  51.00   1.00   30.00    --  -17.54  38.00 150.00   57
  3  ω    -71.00  -6.00   1.00   30.00    --  -17.54 -57.00  60.00   65
  4  ω     12.00  50.00   1.00   30.00    --  -17.54  77.00-150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275389000
_diffrn_orient_matrix_UB_12      0.0011740000
_diffrn_orient_matrix_UB_13      0.0200083000
_diffrn_orient_matrix_UB_21      -0.0430024000
_diffrn_orient_matrix_UB_22      -0.0018993000
_diffrn_orient_matrix_UB_23      -0.0218017000
_diffrn_orient_matrix_UB_31      0.0007361000
_diffrn_orient_matrix_UB_32      -0.0655992000
_diffrn_orient_matrix_UB_33      0.0009969000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4520
_reflns_number_total             6531
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.3178
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C33(H33), C5(H5), C11(H11), C12(H12), C25(H25), C9(H9), C6(H6),
 C26(H26), C3(H3), C23(H23), C34(H34), C22(H22), C2(H2), C30(H30), C17(H17),
 C31(H31), C40(H40), C39(H39), C16(H16), C20(H20), C19(H19), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C42(H42A,H42B,H42C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.60252(18) -0.2785(2) 0.53313(12) 0.0609(7) Uani 1 d . . .
O2 O 0.44356(19) -0.3030(2) 0.51569(12) 0.0621(7) Uani 1 d . . .
O5 O -0.1280(2) 1.1730(3) 0.56247(12) 0.0729(8) Uani 1 d . . .
O3 O 1.10387(19) 1.1684(3) 0.84873(14) 0.0758(9) Uani 1 d . . .
N1 N 0.48960(18) 0.6106(2) 0.68798(12) 0.0468(7) Uani 1 d . . .
O6 O -0.16975(19) 1.1096(3) 0.63815(14) 0.0804(9) Uani 1 d . . .
C4 C 0.5059(2) 0.1236(3) 0.60116(12) 0.0383(7) Uani 1 d . . .
C7 C 0.5020(2) 0.2491(3) 0.62359(12) 0.0385(7) Uani 1 d . . .
C10 C 0.4945(2) 0.4912(3) 0.66584(13) 0.0387(7) Uani 1 d . . .
O4 O 1.1875(2) 0.9954(3) 0.85263(18) 0.1047(13) Uani 1 d . . .
C24 C 0.5744(2) 0.6765(3) 0.71384(12) 0.0389(7) Uani 1 d . . .
C1 C 0.5132(2) -0.1144(3) 0.55621(13) 0.0410(7) Uani 1 d . . .
C29 C 0.3996(2) 0.6739(3) 0.67754(14) 0.0428(8) Uani 1 d . . .
C32 C 0.2268(2) 0.8072(3) 0.65693(14) 0.0434(8) Uani 1 d . . .
C21 C 0.7474(2) 0.8012(3) 0.76145(13) 0.0426(8) Uani 1 d . . .
C13 C 0.5139(2) -0.2409(3) 0.53252(13) 0.0452(8) Uani 1 d . . .
C8 C 0.4225(2) 0.2913(3) 0.64009(14) 0.0432(8) Uani 1 d . . .
H8 H 0.3700 0.2390 0.6369 0.052 Uiso 1 calc . . R
C33 C 0.2883(2) 0.8015(3) 0.70984(14) 0.0447(8) Uani 1 d . . .
H33 H 0.2720 0.8429 0.7390 0.054 Uiso 1 calc . . R
C5 C 0.5939(2) 0.0675(3) 0.60126(14) 0.0441(8) Uani 1 d . . .
H5 H 0.6511 0.1091 0.6169 0.053 Uiso 1 calc . . R
C11 C 0.5741(2) 0.4521(3) 0.64885(14) 0.0449(8) Uani 1 d . . .
H11 H 0.6256 0.5056 0.6511 0.054 Uiso 1 calc . . R
C12 C 0.5774(2) 0.3330(3) 0.62847(13) 0.0441(8) Uani 1 d . . .
H12 H 0.6320 0.3082 0.6177 0.053 Uiso 1 calc . . R
C25 C 0.5864(2) 0.7990(3) 0.70120(13) 0.0444(8) Uani 1 d . . .
H25 H 0.5363 0.8406 0.6767 0.053 Uiso 1 calc . . R
C35 C 0.1392(2) 0.8836(3) 0.64446(14) 0.0455(8) Uani 1 d . . .
C9 C 0.4189(2) 0.4089(3) 0.66115(13) 0.0432(8) Uani 1 d . . .
H9 H 0.3647 0.4334 0.6724 0.052 Uiso 1 calc . . R
C6 C 0.5969(2) -0.0478(3) 0.57856(15) 0.0465(8) Uani 1 d . . .
H6 H 0.6562 -0.0820 0.5781 0.056 Uiso 1 calc . . R
C26 C 0.6705(2) 0.8600(3) 0.72412(13) 0.0436(8) Uani 1 d . . .
H26 H 0.6768 0.9423 0.7147 0.052 Uiso 1 calc . . R
C18 C 0.8401(2) 0.8642(3) 0.78356(13) 0.0434(8) Uani 1 d . . .
C3 C 0.4226(2) 0.0556(3) 0.57837(15) 0.0489(9) Uani 1 d . . .
H3 H 0.3629 0.0902 0.5773 0.059 Uiso 1 calc . . R
C23 C 0.6494(2) 0.6185(3) 0.75250(14) 0.0474(8) Uani 1 d . . .
H23 H 0.6418 0.5374 0.7630 0.057 Uiso 1 calc . . R
C34 C 0.3741(2) 0.7353(3) 0.72048(14) 0.0455(8) Uani 1 d . . .
H34 H 0.4143 0.7323 0.7564 0.055 Uiso 1 calc . . R
C15 C 1.0173(2) 0.9868(3) 0.82324(14) 0.0502(9) Uani 1 d . . .
C22 C 0.7339(2) 0.6790(3) 0.77516(14) 0.0471(8) Uani 1 d . . .
H22 H 0.7834 0.6376 0.8002 0.056 Uiso 1 calc . . R
C2 C 0.4270(2) -0.0620(3) 0.55725(14) 0.0478(8) Uani 1 d . . .
H2 H 0.3703 -0.1063 0.5435 0.057 Uiso 1 calc . . R
C30 C 0.3378(2) 0.6764(3) 0.62479(14) 0.0509(9) Uani 1 d . . .
H30 H 0.3535 0.6334 0.5958 0.061 Uiso 1 calc . . R
C17 C 0.9277(2) 0.8012(3) 0.79220(15) 0.0493(8) Uani 1 d . . .
H17 H 0.9273 0.7171 0.7844 0.059 Uiso 1 calc . . R
C31 C 0.2535(2) 0.7417(3) 0.61475(14) 0.0505(9) Uani 1 d . . .
H31 H 0.2129 0.7425 0.5789 0.061 Uiso 1 calc . . R
C40 C 0.0847(2) 0.8993(3) 0.68263(15) 0.0483(8) Uani 1 d . . .
H40 H 0.1044 0.8615 0.7174 0.058 Uiso 1 calc . . R
C27 C 1.1113(3) 1.0484(4) 0.84340(16) 0.0601(10) Uani 1 d . . .
C39 C 0.0019(2) 0.9695(3) 0.67027(15) 0.0517(9) Uani 1 d . . .
H39 H -0.0343 0.9766 0.6963 0.062 Uiso 1 calc . . R
C38 C -0.0276(2) 1.0289(3) 0.62001(15) 0.0518(9) Uani 1 d . . .
C41 C -0.1164(3) 1.1047(3) 0.60872(17) 0.0552(9) Uani 1 d . . .
C16 C 1.0142(2) 0.8603(3) 0.81190(15) 0.0521(9) Uani 1 d . . .
H16 H 1.0713 0.8157 0.8178 0.062 Uiso 1 calc . . R
C20 C 0.9313(2) 1.0501(4) 0.81487(16) 0.0559(10) Uani 1 d . . .
H20 H 0.9322 1.1343 0.8225 0.067 Uiso 1 calc . . R
C19 C 0.8448(2) 0.9915(3) 0.79556(17) 0.0566(10) Uani 1 d . . .
H19 H 0.7881 1.0367 0.7903 0.068 Uiso 1 calc . . R
C14 C 0.6104(3) -0.4017(3) 0.51239(19) 0.0650(11) Uani 1 d . . .
H14A H 0.5758 -0.4061 0.4738 0.098 Uiso 1 calc . . GR
H14B H 0.5837 -0.4600 0.5335 0.098 Uiso 1 calc . . GR
H14C H 0.6770 -0.4209 0.5161 0.098 Uiso 1 calc . . GR
C36 C 0.1073(3) 0.9449(4) 0.59310(16) 0.0639(11) Uani 1 d . . .
H36 H 0.1424 0.9370 0.5665 0.077 Uiso 1 calc . . R
C37 C 0.0258(3) 1.0158(4) 0.58119(17) 0.0650(10) Uani 1 d . . .
H37 H 0.0061 1.0555 0.5468 0.078 Uiso 1 calc . . R
C42 C -0.2098(3) 1.2575(5) 0.5502(2) 0.0842(14) Uani 1 d . . .
H42A H -0.2101 1.3040 0.5171 0.126 Uiso 1 calc . . GR
H42B H -0.2048 1.3131 0.5810 0.126 Uiso 1 calc . . GR
H42C H -0.2685 1.2110 0.5443 0.126 Uiso 1 calc . . GR
C28 C 1.1912(3) 1.2376(5) 0.8688(2) 0.0870(15) Uani 1 d . . .
H28A H 1.1852 1.3165 0.8505 0.131 Uiso 1 calc . . GR
H28B H 1.2441 1.1928 0.8611 0.131 Uiso 1 calc . . GR
H28C H 1.2028 1.2498 0.9084 0.131 Uiso 1 calc . . GR
Cl1 Cl 0.0385(8) 0.3355(14) 0.4830(4) 0.593(8) Uani 1 d . . .
Cl2 Cl 0.1760(6) 0.3341(15) 0.5554(5) 0.676(14) Uani 1 d . . .
C43 C 0.0654(13) 0.399(3) 0.5406(9) 0.46(2) Uani 1 d . . .
H43A H 0.0266 0.3716 0.5651 0.558 Uiso 1 calc . . R
H43B H 0.0665 0.4883 0.5385 0.558 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.332(4) . ?
O1 C14 1.442(4) . ?
O2 C13 1.195(4) . ?
O5 C41 1.338(5) . ?
O5 C42 1.457(5) . ?
O3 C27 1.311(5) . ?
O3 C28 1.436(5) . ?
N1 C10 1.411(4) . ?
N1 C24 1.415(4) . ?
N1 C29 1.427(4) . ?
O6 C41 1.187(4) . ?
C4 C7 1.473(4) . ?
C4 C5 1.400(4) . ?
C4 C3 1.394(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.394(4) . ?
C10 C11 1.381(4) . ?
C10 C9 1.386(4) . ?
O4 C27 1.204(5) . ?
C24 C25 1.382(4) . ?
C24 C23 1.394(4) . ?
C1 C13 1.490(5) . ?
C1 C6 1.389(5) . ?
C1 C2 1.367(4) . ?
C29 C34 1.380(5) . ?
C29 C30 1.380(5) . ?
C32 C33 1.382(5) . ?
C32 C35 1.471(4) . ?
C32 C31 1.395(5) . ?
C21 C26 1.399(4) . ?
C21 C18 1.471(4) . ?
C21 C22 1.390(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.366(4) . ?
C35 C40 1.384(5) . ?
C35 C36 1.404(5) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C26 H26 0.9300 . ?
C18 C17 1.399(4) . ?
C18 C19 1.406(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.366(5) . ?
C34 H34 0.9300 . ?
C15 C27 1.474(5) . ?
C15 C16 1.395(5) . ?
C15 C20 1.381(5) . ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.368(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.370(5) . ?
C31 H31 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.377(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.369(5) . ?
C38 C41 1.481(5) . ?
C38 C37 1.382(5) . ?
C16 H16 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.367(5) . ?
C19 H19 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.367(5) . ?
C37 H37 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 Cl2 2.304(16) . ?
Cl1 C43 1.540(16) . ?
Cl2 C43 1.69(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 C14 116.1(3) . . ?
C41 O5 C42 116.3(3) . . ?
C27 O3 C28 117.6(3) . . ?
C10 N1 C24 120.9(2) . . ?
C10 N1 C29 120.1(2) . . ?
C24 N1 C29 118.4(2) . . ?
C5 C4 C7 121.3(3) . . ?
C3 C4 C7 121.8(3) . . ?
C3 C4 C5 116.9(3) . . ?
C8 C7 C4 122.0(3) . . ?
C8 C7 C12 116.1(3) . . ?
C12 C7 C4 121.9(3) . . ?
C11 C10 N1 121.8(3) . . ?
C11 C10 C9 118.0(3) . . ?
C9 C10 N1 120.2(3) . . ?
C25 C24 N1 121.5(3) . . ?
C25 C24 C23 117.9(3) . . ?
C23 C24 N1 120.6(3) . . ?
C6 C1 C13 122.7(3) . . ?
C2 C1 C13 119.0(3) . . ?
C2 C1 C6 118.3(3) . . ?
C34 C29 N1 119.8(3) . . ?
C34 C29 C30 119.2(3) . . ?
C30 C29 N1 121.0(3) . . ?
C33 C32 C35 121.9(3) . . ?
C33 C32 C31 117.2(3) . . ?
C31 C32 C35 120.8(3) . . ?
C26 C21 C18 121.4(3) . . ?
C22 C21 C26 117.3(3) . . ?
C22 C21 C18 121.3(3) . . ?
O1 C13 C1 112.3(3) . . ?
O2 C13 O1 123.5(3) . . ?
O2 C13 C1 124.2(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.5(3) . . ?
C11 C12 H12 118.8 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C40 C35 C32 121.9(3) . . ?
C40 C35 C36 116.8(3) . . ?
C36 C35 C32 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 H26 119.4 . . ?
C17 C18 C21 121.6(3) . . ?
C17 C18 C19 116.8(3) . . ?
C19 C18 C21 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C29 C34 C33 119.9(3) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C16 C15 C27 119.4(3) . . ?
C20 C15 C27 122.2(3) . . ?
C20 C15 C16 118.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.7(3) . . ?
C30 C31 H31 119.2 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.5(3) . . ?
C39 C40 H40 119.3 . . ?
O3 C27 C15 113.0(3) . . ?
O4 C27 O3 123.1(3) . . ?
O4 C27 C15 123.9(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C39 C38 C41 118.9(3) . . ?
C39 C38 C37 119.2(3) . . ?
C37 C38 C41 121.9(4) . . ?
O5 C41 C38 112.4(3) . . ?
O6 C41 O5 122.9(3) . . ?
O6 C41 C38 124.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 Cl1 Cl2 47.1(11) . . ?
C43 Cl2 Cl1 41.9(6) . . ?
Cl1 C43 Cl2 91.0(14) . . ?
Cl1 C43 H43A 113.5 . . ?
Cl1 C43 H43B 113.5 . . ?
Cl2 C43 H43A 113.5 . . ?
Cl2 C43 H43B 113.5 . . ?
H43A C43 H43B 110.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.809
