# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_150908_hbz_4_2
_database_code_depnum_ccdc_archive 'CCDC 1457153'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            a-4
_chemical_name_systematic        
"propane-2,2-diylbis(4,1-phenylene) (2Z,2'Z)-bis(3-phenyl-3-(phenylamino)acrylate)"
_chemical_formula_moiety         'C45 H38 N2 O4'
_chemical_formula_sum            'C45 H38 N2 O4'
_chemical_formula_weight         670.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   12.0454(6)
_cell_length_b                   19.9342(12)
_cell_length_c                   15.6271(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3752.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4872
_cell_measurement_theta_min      2.9497
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22198
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0431386000
_diffrn_orient_matrix_UB_12      0.0113076000
_diffrn_orient_matrix_UB_13      -0.0273476000
_diffrn_orient_matrix_UB_21      -0.0255734000
_diffrn_orient_matrix_UB_22      0.0319881000
_diffrn_orient_matrix_UB_23      -0.0024458000
_diffrn_orient_matrix_UB_31      0.0308766000
_diffrn_orient_matrix_UB_32      0.0107054000
_diffrn_orient_matrix_UB_33      0.0361448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2288
_reflns_number_total             3433
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0533P)²+0.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1261
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12),
 C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.04250(11) 0.34640(7) 0.10286(9) 0.0722(4) Uani 1 d . . 1 . . .
O2 O 0.13048(11) 0.42424(6) 0.18278(8) 0.0653(4) Uani 1 d . . 1 . . .
N1 N -0.15144(14) 0.38792(8) 0.03179(10) 0.0656(5) Uani 1 d . . 1 . . .
H1 H -0.1186 0.3525 0.0506 0.079 Uiso 1 calc . . 1 R . .
C1 C -0.32687(18) 0.48449(13) 0.08659(15) 0.0807(7) Uani 1 d . . 1 . . .
H1A H -0.3485 0.4402 0.0949 0.097 Uiso 1 calc . . 1 R . .
C2 C -0.4052(2) 0.5346(2) 0.08836(18) 0.1074(10) Uani 1 d . . 1 . . .
H2 H -0.4794 0.5240 0.0979 0.129 Uiso 1 calc . . 1 R . .
C3 C -0.3742(3) 0.60011(19) 0.07603(17) 0.1098(11) Uani 1 d . . 1 . . .
H3 H -0.4273 0.6339 0.0770 0.132 Uiso 1 calc . . 1 R . .
C4 C -0.2649(3) 0.61558(13) 0.06226(15) 0.0937(8) Uani 1 d . . 1 . . .
H4 H -0.2440 0.6600 0.0537 0.112 Uiso 1 calc . . 1 R . .
C5 C -0.18572(19) 0.56565(10) 0.06104(13) 0.0681(6) Uani 1 d . . 1 . . .
H5 H -0.1115 0.5766 0.0524 0.082 Uiso 1 calc . . 1 R . .
C6 C -0.21620(16) 0.49935(10) 0.07258(11) 0.0570(5) Uani 1 d . . 1 . . .
C7 C -0.13063(15) 0.44584(9) 0.07473(11) 0.0524(5) Uani 1 d . . 1 . . .
C8 C -0.03849(15) 0.45361(9) 0.12389(11) 0.0545(5) Uani 1 d . . 1 . . .
H8 H -0.0287 0.4939 0.1529 0.065 Uiso 1 calc . . 1 R . .
C9 C 0.04398(15) 0.40272(10) 0.13307(12) 0.0554(5) Uani 1 d . . 1 . . .
C10 C 0.21838(15) 0.37916(9) 0.19843(12) 0.0549(5) Uani 1 d . . 1 . . .
C11 C 0.31638(17) 0.38961(11) 0.15717(13) 0.0671(6) Uani 1 d . . 1 . . .
H11 H 0.3231 0.4240 0.1173 0.081 Uiso 1 calc . . 1 R . .
C12 C 0.40546(17) 0.34865(11) 0.17507(13) 0.0689(6) Uani 1 d . . 1 . . .
H12 H 0.4721 0.3557 0.1465 0.083 Uiso 1 calc . . 1 R . .
C13 C 0.39876(15) 0.29717(9) 0.23443(12) 0.0539(5) Uani 1 d . . 1 . . .
C14 C 0.29818(16) 0.28857(9) 0.27488(12) 0.0588(5) Uani 1 d . . 1 . . .
H14 H 0.2908 0.2545 0.3151 0.071 Uiso 1 calc . . 1 R . .
C15 C 0.20741(16) 0.32923(9) 0.25741(12) 0.0598(5) Uani 1 d . . 1 . . .
H15 H 0.1402 0.3225 0.2855 0.072 Uiso 1 calc . . 1 R . .
C16 C 0.5000 0.25231(13) 0.2500 0.0645(8) Uani 1 d . . 2 S T P
C17 C 0.5148(2) 0.20699(12) 0.1708(2) 0.1034(9) Uani 1 d . . 1 . . .
H17A H 0.4484 0.1813 0.1617 0.155 Uiso 1 calc . . 1 GR . .
H17B H 0.5762 0.1771 0.1799 0.155 Uiso 1 calc . . 1 GR . .
H17C H 0.5291 0.2343 0.1214 0.155 Uiso 1 calc . . 1 GR . .
C18 C -0.22133(15) 0.37914(9) -0.04067(12) 0.0536(5) Uani 1 d . . 1 . . .
C19 C -0.28110(19) 0.32074(10) -0.04874(15) 0.0728(6) Uani 1 d . . 1 . . .
H19 H -0.2796 0.2888 -0.0054 0.087 Uiso 1 calc . . 1 R . .
C20 C -0.3434(2) 0.30972(12) -0.12160(17) 0.0852(7) Uani 1 d . . 1 . . .
H20 H -0.3830 0.2699 -0.1274 0.102 Uiso 1 calc . . 1 R . .
C21 C -0.3474(2) 0.35625(13) -0.18454(16) 0.0832(7) Uani 1 d . . 1 . . .
H21 H -0.3904 0.3487 -0.2330 0.100 Uiso 1 calc . . 1 R . .
C22 C -0.2886(2) 0.41403(12) -0.17696(14) 0.0779(6) Uani 1 d . . 1 . . .
H22 H -0.2914 0.4459 -0.2204 0.093 Uiso 1 calc . . 1 R . .
C23 C -0.22469(17) 0.42577(10) -0.10539(13) 0.0624(5) Uani 1 d . . 1 . . .
H23 H -0.1839 0.4652 -0.1009 0.075 Uiso 1 calc . . 1 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 C9 1.218(2) . ?
O2 C9 1.369(2) . ?
O2 C10 1.410(2) . ?
N1 H1 0.8600 . ?
N1 C7 1.359(2) . ?
N1 C18 1.422(2) . ?
C1 H1A 0.9300 . ?
C1 C2 1.374(4) . ?
C1 C6 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C7 1.484(3) . ?
C7 C8 1.359(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(2) . ?
C10 C11 1.361(3) . ?
C10 C15 1.363(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 C14 1.377(3) . ?
C13 C16 1.532(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9300 . ?
C16 C13 1.532(2) 4_655 ?
C16 C17 1.543(3) 4_655 ?
C16 C17 1.543(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.375(3) . ?
C18 C23 1.374(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.353(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(3) . ?
C23 H23 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
C9 O2 C10 118.06(14) . . ?
C7 N1 H1 116.3 . . ?
C7 N1 C18 127.38(15) . . ?
C18 N1 H1 116.3 . . ?
C2 C1 H1A 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 H1A 119.7 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.76(19) . . ?
C1 C6 C7 120.80(19) . . ?
C5 C6 C7 120.36(18) . . ?
N1 C7 C6 118.13(16) . . ?
C8 C7 N1 121.79(16) . . ?
C8 C7 C6 119.89(17) . . ?
C7 C8 H8 118.5 . . ?
C7 C8 C9 122.99(17) . . ?
C9 C8 H8 118.5 . . ?
O1 C9 O2 121.33(16) . . ?
O1 C9 C8 127.30(17) . . ?
O2 C9 C8 111.36(16) . . ?
C11 C10 O2 118.13(17) . . ?
C11 C10 C15 121.09(17) . . ?
C15 C10 O2 120.65(17) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.26(18) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.99(18) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C16 119.49(16) . . ?
C14 C13 C12 116.79(17) . . ?
C14 C13 C16 123.70(16) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.01(18) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 118.88(18) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C13 C16 C13 108.6(2) 4_655 . ?
C13 C16 C17 107.85(12) 4_655 4_655 ?
C13 C16 C17 107.85(12) . . ?
C13 C16 C17 112.16(12) . 4_655 ?
C13 C16 C17 112.16(12) 4_655 . ?
C17 C16 C17 108.3(3) 4_655 . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 119.17(17) . . ?
C23 C18 N1 121.35(16) . . ?
C23 C18 C19 119.33(19) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.94(19) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?

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 C10 C11 C12 176.27(18) . . . . ?
O2 C10 C15 C14 -175.93(16) . . . . ?
N1 C7 C8 C9 1.2(3) . . . . ?
N1 C18 C19 C20 -175.66(19) . . . . ?
N1 C18 C23 C22 176.39(18) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C6 C7 N1 46.3(2) . . . . ?
C1 C6 C7 C8 -128.8(2) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C7 177.1(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C7 -177.56(18) . . . . ?
C5 C6 C7 N1 -137.16(19) . . . . ?
C5 C6 C7 C8 47.7(3) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C7 C8 C9 176.20(17) . . . . ?
C7 N1 C18 C19 -144.6(2) . . . . ?
C7 N1 C18 C23 39.7(3) . . . . ?
C7 C8 C9 O1 -3.2(3) . . . . ?
C7 C8 C9 O2 177.23(16) . . . . ?
C9 O2 C10 C11 106.2(2) . . . . ?
C9 O2 C10 C15 -77.9(2) . . . . ?
C10 O2 C9 O1 -0.1(3) . . . . ?
C10 O2 C9 C8 179.44(15) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C16 178.61(18) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C16 C13 50.12(15) . . . 4_655 ?
C12 C13 C16 C17 169.19(19) . . . 4_655 ?
C12 C13 C16 C17 -71.6(2) . . . . ?
C13 C14 C15 C10 0.0(3) . . . . ?
C14 C13 C16 C13 -131.6(2) . . . 4_655 ?
C14 C13 C16 C17 106.7(2) . . . . ?
C14 C13 C16 C17 -12.5(3) . . . 4_655 ?
C15 C10 C11 C12 0.5(3) . . . . ?
C16 C13 C14 C15 -178.29(17) . . . . ?
C18 N1 C7 C6 26.5(3) . . . . ?
C18 N1 C7 C8 -158.45(18) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C18 C23 C22 0.8(3) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C18 -0.8(3) . . . . ?
C23 C18 C19 C20 0.1(3) . . . . ?

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

data_150908_hbz_4_1
_database_code_depnum_ccdc_archive 'CCDC 1457164'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
"4,4'-Isopropylidenediphenyl bis(3-phenylpropiolate)"
_chemical_formula_moiety         'C33 H24 O4'
_chemical_formula_sum            'C33 H24 O4'
_chemical_formula_weight         484.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.8102(8)
_cell_length_b                   12.1290(11)
_cell_length_c                   13.7804(11)
_cell_angle_alpha                105.048(8)
_cell_angle_beta                 91.812(7)
_cell_angle_gamma                110.568(8)
_cell_volume                     1319.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4570
_cell_measurement_theta_min      3.0997
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8271
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0233685000
_diffrn_orient_matrix_UB_12      0.0474035000
_diffrn_orient_matrix_UB_13      0.0291931000
_diffrn_orient_matrix_UB_21      0.0714169000
_diffrn_orient_matrix_UB_22      0.0448393000
_diffrn_orient_matrix_UB_23      -0.0085545000
_diffrn_orient_matrix_UB_31      -0.0434389000
_diffrn_orient_matrix_UB_32      -0.0003446000
_diffrn_orient_matrix_UB_33      -0.0443709000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3110
_reflns_number_total             4828
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.019
_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)+(0.0553P)²+0.2902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1478
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14),
 C15(H15), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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 1.4421(3) 0.98589(17) -0.1633(2) 0.1201(9) Uani 1 d . . .
O2 O 1.3600(2) 0.78500(13) -0.18875(12) 0.0653(5) Uani 1 d . . .
O3 O 0.7642(2) 0.51338(15) 0.31767(11) 0.0664(5) Uani 1 d . . .
O4 O 0.4915(2) 0.45499(17) 0.31516(13) 0.0804(5) Uani 1 d . . .
C1 C 1.9623(4) 0.9724(3) -0.3490(3) 0.1098(12) Uani 1 d . . .
H1 H 1.9643 1.0481 -0.3098 0.132 Uiso 1 calc . . R
C2 C 2.0876(5) 0.9664(4) -0.4037(4) 0.1494(18) Uani 1 d . . .
H2 H 2.1747 1.0383 -0.4015 0.179 Uiso 1 calc . . R
C3 C 2.0861(4) 0.8567(4) -0.4610(3) 0.1122(12) Uani 1 d . . .
H3 H 2.1717 0.8539 -0.4981 0.135 Uiso 1 calc . . R
C4 C 1.9603(4) 0.7505(3) -0.46459(19) 0.0829(8) Uani 1 d . . .
H4 H 1.9605 0.6753 -0.5033 0.100 Uiso 1 calc . . R
C5 C 1.8325(3) 0.7550(2) -0.41053(17) 0.0677(7) Uani 1 d . . .
H5 H 1.7455 0.6828 -0.4134 0.081 Uiso 1 calc . . R
C6 C 1.8338(3) 0.8666(2) -0.35222(16) 0.0580(6) Uani 1 d . . .
C7 C 1.7023(3) 0.8733(2) -0.29595(16) 0.0567(6) Uani 1 d . . .
C8 C 1.5935(3) 0.8802(2) -0.24970(17) 0.0583(6) Uani 1 d . . .
C9 C 1.4599(3) 0.8918(2) -0.19701(17) 0.0584(6) Uani 1 d . . .
C10 C 1.2205(3) 0.78162(18) -0.13993(16) 0.0503(5) Uani 1 d . . .
C11 C 1.2347(3) 0.81627(19) -0.03598(17) 0.0566(6) Uani 1 d . . .
H11 H 1.3367 0.8485 0.0032 0.068 Uiso 1 calc . . R
C12 C 1.0941(3) 0.8022(2) 0.00898(16) 0.0546(6) Uani 1 d . . .
H12 H 1.1026 0.8254 0.0794 0.066 Uiso 1 calc . . R
C13 C 0.9404(3) 0.75432(18) -0.04778(15) 0.0470(5) Uani 1 d . . .
C14 C 0.9330(3) 0.7210(2) -0.15182(17) 0.0605(6) Uani 1 d . . .
H14 H 0.8318 0.6889 -0.1918 0.073 Uiso 1 calc . . R
C15 C 1.0729(3) 0.7343(2) -0.19808(17) 0.0606(6) Uani 1 d . . .
H15 H 1.0656 0.7110 -0.2684 0.073 Uiso 1 calc . . R
C16 C 0.7891(3) 0.7479(2) 0.00503(17) 0.0575(6) Uani 1 d . . .
C17 C 0.6283(3) 0.6683(3) -0.0669(2) 0.0948(10) Uani 1 d . . .
H17A H 0.6199 0.7046 -0.1200 0.142 Uiso 1 calc . . GR
H17B H 0.5372 0.6636 -0.0295 0.142 Uiso 1 calc . . GR
H17C H 0.6276 0.5871 -0.0960 0.142 Uiso 1 calc . . GR
C18 C 0.7944(4) 0.8803(3) 0.0426(2) 0.1007(11) Uani 1 d . . .
H18A H 0.8880 0.9292 0.0931 0.151 Uiso 1 calc . . GR
H18B H 0.6966 0.8799 0.0715 0.151 Uiso 1 calc . . GR
H18C H 0.8020 0.9145 -0.0134 0.151 Uiso 1 calc . . GR
C19 C 0.7867(3) 0.69024(18) 0.09194(15) 0.0482(5) Uani 1 d . . .
C20 C 0.7391(3) 0.7332(2) 0.18373(17) 0.0681(7) Uani 1 d . . .
H20 H 0.7135 0.8033 0.1958 0.082 Uiso 1 calc . . R
C21 C 0.7284(3) 0.6745(2) 0.25887(17) 0.0714(7) Uani 1 d . . .
H21 H 0.6977 0.7057 0.3209 0.086 Uiso 1 calc . . R
C22 C 0.7632(3) 0.5716(2) 0.24075(16) 0.0540(6) Uani 1 d . . .
C23 C 0.8092(3) 0.5253(2) 0.15081(16) 0.0587(6) Uani 1 d . . .
H23 H 0.8328 0.4544 0.1392 0.070 Uiso 1 calc . . R
C24 C 0.8205(3) 0.58473(19) 0.07701(16) 0.0560(6) Uani 1 d . . .
H24 H 0.8518 0.5528 0.0154 0.067 Uiso 1 calc . . R
C25 C 0.6203(3) 0.4605(2) 0.34910(16) 0.0589(6) Uani 1 d . . .
C26 C 0.6440(3) 0.4102(2) 0.42996(17) 0.0645(7) Uani 1 d . . .
C27 C 0.6483(3) 0.3670(2) 0.49704(17) 0.0601(6) Uani 1 d . . .
C28 C 0.6517(3) 0.3120(2) 0.57733(15) 0.0544(6) Uani 1 d . . .
C29 C 0.7610(4) 0.3747(3) 0.6637(2) 0.0889(9) Uani 1 d . . .
H29 H 0.8348 0.4541 0.6712 0.107 Uiso 1 calc . . R
C30 C 0.7618(4) 0.3199(3) 0.7403(2) 0.1082(12) Uani 1 d . . .
H30 H 0.8351 0.3632 0.7995 0.130 Uiso 1 calc . . R
C31 C 0.6559(4) 0.2032(3) 0.7290(2) 0.0910(9) Uani 1 d . . .
H31 H 0.6570 0.1667 0.7805 0.109 Uiso 1 calc . . R
C32 C 0.5490(3) 0.1403(3) 0.6434(2) 0.0798(8) Uani 1 d . . .
H32 H 0.4775 0.0602 0.6358 0.096 Uiso 1 calc . . R
C33 C 0.5453(3) 0.1938(2) 0.56765(17) 0.0642(6) Uani 1 d . . .
H33 H 0.4704 0.1500 0.5092 0.077 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 C9 1.182(3) . ?
O2 C9 1.322(3) . ?
O2 C10 1.412(2) . ?
O3 C22 1.419(2) . ?
O3 C25 1.346(3) . ?
O4 C25 1.187(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(4) . ?
C1 C6 1.370(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C6 C7 1.429(3) . ?
C7 C8 1.183(3) . ?
C8 C9 1.432(3) . ?
C10 C11 1.372(3) . ?
C10 C15 1.354(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 C14 1.378(3) . ?
C13 C16 1.527(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.541(4) . ?
C16 C18 1.537(3) . ?
C16 C19 1.533(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.376(3) . ?
C19 C24 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.352(3) . ?
C22 C23 1.358(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.444(3) . ?
C26 C27 1.181(3) . ?
C27 C28 1.437(3) . ?
C28 C29 1.366(3) . ?
C28 C33 1.379(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.359(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.348(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(3) . ?
C33 H33 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
C9 O2 C10 118.46(16) . . ?
C25 O3 C22 117.65(18) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.7(3) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 C7 120.9(2) . . ?
C8 C7 C6 179.2(2) . . ?
C7 C8 C9 177.1(2) . . ?
O1 C9 O2 123.8(2) . . ?
O1 C9 C8 124.2(2) . . ?
O2 C9 C8 111.95(19) . . ?
C11 C10 O2 120.1(2) . . ?
C15 C10 O2 118.21(19) . . ?
C15 C10 C11 121.5(2) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C16 120.16(18) . . ?
C14 C13 C12 117.3(2) . . ?
C14 C13 C16 122.4(2) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 119.4(2) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C13 C16 C17 112.6(2) . . ?
C13 C16 C18 106.61(19) . . ?
C13 C16 C19 110.81(17) . . ?
C18 C16 C17 108.4(2) . . ?
C19 C16 C17 106.31(18) . . ?
C19 C16 C18 112.15(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 122.84(19) . . ?
C20 C19 C24 117.00(18) . . ?
C24 C19 C16 119.95(18) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 O3 120.95(19) . . ?
C21 C22 C23 121.12(19) . . ?
C23 C22 O3 117.78(19) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.83(19) . . ?
C23 C24 H24 119.1 . . ?
O3 C25 C26 110.5(2) . . ?
O4 C25 O3 125.2(2) . . ?
O4 C25 C26 124.3(2) . . ?
C27 C26 C25 173.8(3) . . ?
C26 C27 C28 178.9(3) . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 C33 118.8(2) . . ?
C33 C28 C27 120.2(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(2) . . ?
C32 C33 H33 119.7 . . ?

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 C10 C11 C12 -174.73(18) . . . . ?
O2 C10 C15 C14 174.98(19) . . . . ?
O3 C22 C23 C24 -175.6(2) . . . . ?
O3 C25 C26 C27 172(2) . . . . ?
O4 C25 C26 C27 -8(2) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 C6 C7 C8 41(19) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C1 C6 C7 -179.3(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C8 -138(19) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C6 C7 C8 C9 24(23) . . . . ?
C7 C8 C9 O1 -52(5) . . . . ?
C7 C8 C9 O2 129(5) . . . . ?
C9 O2 C10 C11 -80.5(3) . . . . ?
C9 O2 C10 C15 104.8(2) . . . . ?
C10 O2 C9 O1 2.3(4) . . . . ?
C10 O2 C9 C8 -178.95(19) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C16 -176.10(19) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C16 C17 -167.9(2) . . . . ?
C12 C13 C16 C18 73.4(2) . . . . ?
C12 C13 C16 C19 -48.9(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C13 C16 C19 C20 139.6(2) . . . . ?
C13 C16 C19 C24 -45.7(3) . . . . ?
C14 C13 C16 C17 16.3(3) . . . . ?
C14 C13 C16 C18 -102.5(3) . . . . ?
C14 C13 C16 C19 135.2(2) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C16 C13 C14 C15 176.2(2) . . . . ?
C16 C19 C20 C21 175.9(2) . . . . ?
C16 C19 C24 C23 -175.6(2) . . . . ?
C17 C16 C19 C20 -97.7(3) . . . . ?
C17 C16 C19 C24 76.9(3) . . . . ?
C18 C16 C19 C20 20.6(3) . . . . ?
C18 C16 C19 C24 -164.8(2) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C20 C21 C22 O3 175.9(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 O3 C25 O4 2.7(3) . . . . ?
C22 O3 C25 C26 -177.71(18) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C24 C19 C20 C21 1.2(4) . . . . ?
C25 O3 C22 C21 67.3(3) . . . . ?
C25 O3 C22 C23 -117.1(2) . . . . ?
C25 C26 C27 C28 72(15) . . . . ?
C26 C27 C28 C29 164(14) . . . . ?
C26 C27 C28 C33 -15(14) . . . . ?
C27 C28 C29 C30 179.9(3) . . . . ?
C27 C28 C33 C32 179.3(2) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C31 C32 C33 C28 0.7(4) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'DCM / Hexane'
