# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_furylchalcone
_database_code_depnum_ccdc_archive 'CCDC 1860811'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Furyl chalcone dimer'
_chemical_formula_moiety         'C26 H20 O6'
_chemical_formula_sum            'C26 H20 O6'
_chemical_formula_weight         428.42
_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'
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                   26.8559(7)
_cell_length_b                   5.30640(10)
_cell_length_c                   13.9450(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.2330(10)
_cell_angle_gamma                90
_cell_volume                     1949.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.180
_cell_measurement_theta_min      3.356
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1158 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.8242. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.174
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1731
_reflns_number_total             1861
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.283
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.067
_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)+(0.0472P)²+2.6006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13)
;
_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
O1 O 0.34263(4) 1.07885(19) 0.18574(7) 0.0201(2) Uani 1 1 d . . . . .
O2 O 0.45972(4) 0.9167(2) 0.36090(7) 0.0215(3) Uani 1 1 d . . . . .
O3 O 0.60894(4) 0.34913(18) 0.47379(6) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.35844(5) 0.8652(3) 0.14425(9) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.31765(5) 0.7235(3) 0.10554(10) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.318021 0.566654 0.072815 0.022 Uiso 1 1 calc R . . . .
C3 C 0.27384(5) 0.8547(3) 0.12326(10) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.239482 0.802521 0.104472 0.025 Uiso 1 1 calc R . . . .
C4 C 0.29078(5) 1.0660(3) 0.17166(11) 0.0226(3) Uani 1 1 d . . . . .
H4 H 0.269767 1.189415 0.193132 0.027 Uiso 1 1 calc R . . . .
C5 C 0.41434(5) 0.8434(2) 0.15373(9) 0.0139(3) Uani 1 1 d . . . . .
H5 H 0.429829 1.011450 0.173531 0.017 Uiso 1 1 calc R . . . .
C6 C 0.44376(5) 0.6406(2) 0.22239(9) 0.0135(3) Uani 1 1 d . . . . .
H6 H 0.421992 0.491345 0.229257 0.016 Uiso 1 1 calc R . . . .
C7 C 0.47255(5) 0.7320(3) 0.32066(9) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.52187(5) 0.5934(3) 0.35555(9) 0.0139(3) Uani 1 1 d . . . . .
H8 H 0.517682 0.411770 0.371373 0.017 Uiso 1 1 calc R . . . .
C9 C 0.56112(5) 0.7375(2) 0.43287(9) 0.0140(3) Uani 1 1 d . . . . .
H9 H 0.544656 0.874339 0.464939 0.017 Uiso 1 1 calc R . . . .
C10 C 0.59425(5) 0.5778(2) 0.50565(9) 0.0138(3) Uani 1 1 d . . . . .
C11 C 0.61779(5) 0.6175(3) 0.59972(9) 0.0155(3) Uani 1 1 d . . . . .
H11 H 0.614020 0.759945 0.638939 0.019 Uiso 1 1 calc R . . . .
C12 C 0.64939(5) 0.4028(3) 0.62823(9) 0.0173(3) Uani 1 1 d . . . . .
H12 H 0.670749 0.375015 0.690110 0.021 Uiso 1 1 calc R . . . .
C13 C 0.64303(5) 0.2480(3) 0.55066(10) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.659733 0.090678 0.549059 0.021 Uiso 1 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 C1 1.3769(16) . ?
O1 C4 1.3695(17) . ?
O2 C7 1.2119(17) . ?
O3 C10 1.3759(16) . ?
O3 C13 1.3759(16) . ?
C1 C2 1.3516(19) . ?
C1 C5 1.4857(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(2) . ?
C4 H4 0.9500 . ?
C5 H5 1.0000 . ?
C5 C6 1.5505(17) . ?
C5 C9 1.5871(17) 2_655 ?
C6 H6 1.0000 . ?
C6 C7 1.5160(17) . ?
C6 C8 1.5770(17) 2_655 ?
C7 C8 1.5104(17) . ?
C8 H8 1.0000 . ?
C8 C9 1.5540(17) . ?
C9 H9 1.0000 . ?
C9 C10 1.4793(17) . ?
C10 C11 1.3572(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4299(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.342(2) . ?
C13 H13 0.9500 . ?

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
C4 O1 C1 106.68(11) . . ?
C13 O3 C10 106.35(10) . . ?
O1 C1 C5 114.57(11) . . ?
C2 C1 O1 109.50(12) . . ?
C2 C1 C5 135.92(13) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.87(13) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 H3 126.7 . . ?
C4 C3 C2 106.52(13) . . ?
C4 C3 H3 126.7 . . ?
O1 C4 H4 124.8 . . ?
C3 C4 O1 110.44(12) . . ?
C3 C4 H4 124.8 . . ?
C1 C5 H5 108.3 . . ?
C1 C5 C6 119.58(11) . . ?
C1 C5 C9 121.48(10) . 2_655 ?
C6 C5 H5 108.3 . . ?
C6 C5 C9 89.25(9) . 2_655 ?
C9 C5 H5 108.3 2_655 . ?
C5 C6 H6 111.8 . . ?
C5 C6 C8 88.90(9) . 2_655 ?
C7 C6 C5 116.42(11) . . ?
C7 C6 H6 111.8 . . ?
C7 C6 C8 114.20(10) . 2_655 ?
C8 C6 H6 111.8 2_655 . ?
O2 C7 C6 122.44(12) . . ?
O2 C7 C8 123.72(12) . . ?
C8 C7 C6 113.33(11) . . ?
C6 C8 H8 114.3 2_655 . ?
C7 C8 C6 107.16(10) . 2_655 ?
C7 C8 H8 114.3 . . ?
C7 C8 C9 114.68(11) . . ?
C9 C8 C6 89.49(9) . 2_655 ?
C9 C8 H8 114.3 . . ?
C5 C9 H9 111.6 2_655 . ?
C8 C9 C5 88.42(9) . 2_655 ?
C8 C9 H9 111.6 . . ?
C10 C9 C5 116.19(10) . 2_655 ?
C10 C9 C8 115.49(11) . . ?
C10 C9 H9 111.6 . . ?
O3 C10 C9 117.10(11) . . ?
C11 C10 O3 109.88(11) . . ?
C11 C10 C9 132.77(12) . . ?
C10 C11 H11 126.7 . . ?
C10 C11 C12 106.53(12) . . ?
C12 C11 H11 126.7 . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.74(12) . . ?
C13 C12 H12 126.6 . . ?
O3 C13 H13 124.8 . . ?
C12 C13 O3 110.49(12) . . ?
C12 C13 H13 124.8 . . ?

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
O1 C1 C2 C3 0.17(15) . . . . ?
O1 C1 C5 C6 109.83(13) . . . . ?
O1 C1 C5 C9 -140.91(12) . . . 2_655 ?
O2 C7 C8 C6 -110.96(14) . . . 2_655 ?
O2 C7 C8 C9 -13.40(18) . . . . ?
O3 C10 C11 C12 0.56(15) . . . . ?
C1 O1 C4 C3 -0.10(15) . . . . ?
C1 C2 C3 C4 -0.23(16) . . . . ?
C1 C5 C6 C7 -102.19(14) . . . . ?
C1 C5 C6 C8 141.18(12) . . . 2_655 ?
C2 C1 C5 C6 -68.8(2) . . . . ?
C2 C1 C5 C9 40.4(2) . . . 2_655 ?
C2 C3 C4 O1 0.21(16) . . . . ?
C4 O1 C1 C2 -0.05(15) . . . . ?
C4 O1 C1 C5 -179.07(11) . . . . ?
C5 C1 C2 C3 178.89(14) . . . . ?
C5 C6 C7 O2 27.53(18) . . . . ?
C5 C6 C7 C8 -144.57(11) . . . . ?
C5 C9 C10 O3 -66.22(15) 2_655 . . . ?
C5 C9 C10 C11 107.35(17) 2_655 . . . ?
C6 C7 C8 C6 61.02(12) . . . 2_655 ?
C6 C7 C8 C9 158.58(11) . . . . ?
C6 C8 C9 C5 14.77(9) 2_655 . . 2_655 ?
C6 C8 C9 C10 -103.65(12) 2_655 . . . ?
C7 C8 C9 C5 -93.93(11) . . . 2_655 ?
C7 C8 C9 C10 147.65(11) . . . . ?
C8 C6 C7 O2 129.06(13) 2_655 . . . ?
C8 C6 C7 C8 -43.05(14) 2_655 . . . ?
C8 C9 C10 O3 35.34(16) . . . . ?
C8 C9 C10 C11 -151.08(14) . . . . ?
C9 C5 C6 C7 131.44(11) 2_655 . . . ?
C9 C5 C6 C8 14.80(9) 2_655 . . 2_655 ?
C9 C10 C11 C12 -173.36(13) . . . . ?
C10 O3 C13 C12 0.71(15) . . . . ?
C10 C11 C12 C13 -0.11(15) . . . . ?
C11 C12 C13 O3 -0.37(16) . . . . ?
C13 O3 C10 C9 174.21(11) . . . . ?
C13 O3 C10 C11 -0.78(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_phchchco
_database_code_depnum_ccdc_archive 'CCDC 1860812'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        'Parent Chalcone Dimer'
_chemical_formula_moiety         'C34 H28 O2'
_chemical_formula_sum            'C34 H28 O2'
_chemical_formula_weight         468.56
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3615(3)
_cell_length_b                   11.4117(4)
_cell_length_c                   12.4513(4)
_cell_angle_alpha                105.753(2)
_cell_angle_beta                 98.617(2)
_cell_angle_gamma                95.080(2)
_cell_volume                     1254.04(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.394
_cell_measurement_theta_min      3.751
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1189 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.7986. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27515
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.388
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4022
_reflns_number_total             4743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.059
_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)+(0.0447P)²+0.6904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C21(H21), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
O1 O 0.29768(12) 0.50418(10) 0.47043(9) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.42156(12) 0.59995(11) 0.16639(10) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.24737(15) 0.46838(13) 0.36985(13) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.14370(16) 0.53630(13) 0.31253(13) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.040030 0.499795 0.303934 0.022 Uiso 1 1 calc R . . . .
C3 C 0.17848(15) 0.55184(13) 0.19770(12) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.103995 0.502691 0.130632 0.021 Uiso 1 1 calc R . . . .
C4 C 0.33263(16) 0.52772(14) 0.18524(12) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.36789(15) 0.40638(13) 0.20059(12) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.349260 0.341922 0.125540 0.020 Uiso 1 1 calc R . . . .
C6 C 0.29187(15) 0.35939(13) 0.28781(13) 0.0174(3) Uani 1 1 d . . . . .
H6 H 0.210609 0.290420 0.251584 0.021 Uiso 1 1 calc R . . . .
C7 C 0.16327(16) 0.67741(13) 0.36179(13) 0.0180(3) Uani 1 1 d . . . . .
H7 H 0.265976 0.704774 0.403395 0.022 Uiso 1 1 calc R . . . .
C8 C 0.15710(15) 0.68906(14) 0.23661(13) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.244499 0.743324 0.231972 0.022 Uiso 1 1 calc R . . . .
C9 C 0.06444(17) 0.74084(14) 0.43642(13) 0.0200(3) Uani 1 1 d . . . . .
C10 C -0.07859(18) 0.69197(15) 0.43143(15) 0.0276(4) Uani 1 1 d . . . . .
H10 H -0.116754 0.613107 0.380799 0.033 Uiso 1 1 calc R . . . .
C11 C -0.1667(2) 0.75781(16) 0.50021(16) 0.0319(4) Uani 1 1 d . . . . .
H11 H -0.264992 0.724384 0.494789 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1115(2) 0.87138(16) 0.57613(15) 0.0313(4) Uani 1 1 d . . . . .
H12 H -0.171440 0.915911 0.623092 0.038 Uiso 1 1 calc R . . . .
C13 C 0.0308(2) 0.91955(16) 0.58328(15) 0.0313(4) Uani 1 1 d . . . . .
H13 H 0.069694 0.997134 0.635941 0.038 Uiso 1 1 calc R . . . .
C14 C 0.11766(18) 0.85502(15) 0.51373(14) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.215501 0.889555 0.519016 0.031 Uiso 1 1 calc R . . . .
C15 C 0.01884(16) 0.72461(14) 0.18356(12) 0.0193(3) Uani 1 1 d . . . . .
C16 C -0.11358(17) 0.64701(16) 0.15294(14) 0.0264(4) Uani 1 1 d . . . . .
H16 H -0.116436 0.566054 0.160016 0.032 Uiso 1 1 calc R . . . .
C17 C -0.24136(18) 0.68669(19) 0.11221(15) 0.0333(4) Uani 1 1 d . . . . .
H17 H -0.331118 0.633521 0.093353 0.040 Uiso 1 1 calc R . . . .
C18 C -0.23823(19) 0.80315(18) 0.09906(14) 0.0336(4) Uani 1 1 d . . . . .
H18 H -0.325755 0.830240 0.071556 0.040 Uiso 1 1 calc R . . . .
C19 C -0.1078(2) 0.88003(17) 0.12594(14) 0.0326(4) Uani 1 1 d . . . . .
H19 H -0.105249 0.959490 0.115317 0.039 Uiso 1 1 calc R . . . .
C20 C 0.02054(19) 0.84142(15) 0.16876(14) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.109786 0.895292 0.187958 0.031 Uiso 1 1 calc R . . . .
C21 C 0.51749(15) 0.39956(13) 0.27044(12) 0.0157(3) Uani 1 1 d . . . . .
H21 H 0.554147 0.482134 0.325797 0.019 Uiso 1 1 calc R . . . .
C22 C 0.43620(15) 0.31721(13) 0.33267(13) 0.0176(3) Uani 1 1 d . . . . .
H22 H 0.464320 0.350252 0.417057 0.021 Uiso 1 1 calc R . . . .
C23 C 0.63995(15) 0.35342(13) 0.21217(12) 0.0165(3) Uani 1 1 d . . . . .
C24 C 0.64528(16) 0.35136(14) 0.10078(13) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.569293 0.379371 0.058678 0.024 Uiso 1 1 calc R . . . .
C25 C 0.76113(17) 0.30855(15) 0.05028(13) 0.0228(3) Uani 1 1 d . . . . .
H25 H 0.764101 0.308092 -0.025763 0.027 Uiso 1 1 calc R . . . .
C26 C 0.87229(16) 0.26654(14) 0.11076(14) 0.0227(3) Uani 1 1 d . . . . .
H26 H 0.951032 0.236942 0.076239 0.027 Uiso 1 1 calc R . . . .
C27 C 0.86746(16) 0.26812(14) 0.22209(14) 0.0225(3) Uani 1 1 d . . . . .
H27 H 0.942806 0.238970 0.263718 0.027 Uiso 1 1 calc R . . . .
C28 C 0.75289(16) 0.31218(14) 0.27268(13) 0.0199(3) Uani 1 1 d . . . . .
H28 H 0.751296 0.314288 0.349284 0.024 Uiso 1 1 calc R . . . .
C29 C 0.44164(16) 0.18091(14) 0.29259(14) 0.0209(3) Uani 1 1 d . . . . .
C30 C 0.3999(2) 0.11209(16) 0.17976(16) 0.0338(4) Uani 1 1 d . . . . .
H30 H 0.363218 0.151075 0.124982 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4106(2) -0.01273(17) 0.14540(18) 0.0404(5) Uani 1 1 d . . . . .
H31 H 0.382326 -0.057792 0.067546 0.048 Uiso 1 1 calc R . . . .
C32 C 0.46182(19) -0.07152(16) 0.22319(19) 0.0375(5) Uani 1 1 d . . . . .
H32 H 0.469852 -0.156747 0.199425 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5014(2) -0.00544(17) 0.3361(2) 0.0397(5) Uani 1 1 d . . . . .
H33 H 0.535484 -0.045553 0.390697 0.048 Uiso 1 1 calc R . . . .
C34 C 0.49170(18) 0.12006(16) 0.37048(17) 0.0309(4) Uani 1 1 d . . . . .
H34 H 0.519766 0.164691 0.448459 0.037 Uiso 1 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 C1 1.2118(19) . ?
O2 C4 1.2122(19) . ?
C1 C2 1.509(2) . ?
C1 C6 1.5144(19) . ?
C2 H2 1.0000 . ?
C2 C3 1.565(2) . ?
C2 C7 1.543(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.5155(19) . ?
C3 C8 1.549(2) . ?
C4 C5 1.506(2) . ?
C5 H5 1.0000 . ?
C5 C6 1.566(2) . ?
C5 C21 1.5540(19) . ?
C6 H6 1.0000 . ?
C6 C22 1.5506(19) . ?
C7 H7 1.0000 . ?
C7 C8 1.593(2) . ?
C7 C9 1.5015(19) . ?
C8 H8 1.0000 . ?
C8 C15 1.5028(19) . ?
C9 C10 1.390(2) . ?
C9 C14 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 C20 1.393(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(2) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.584(2) . ?
C21 C23 1.5055(19) . ?
C22 H22 1.0000 . ?
C22 C29 1.507(2) . ?
C23 C24 1.389(2) . ?
C23 C28 1.396(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 C34 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(2) . ?
C34 H34 0.9500 . ?

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
O1 C1 C2 122.53(13) . . ?
O1 C1 C6 123.93(13) . . ?
C2 C1 C6 113.31(12) . . ?
C1 C2 H2 111.3 . . ?
C1 C2 C3 114.97(11) . . ?
C1 C2 C7 116.80(12) . . ?
C3 C2 H2 111.3 . . ?
C7 C2 H2 111.3 . . ?
C7 C2 C3 89.43(11) . . ?
C2 C3 H3 112.9 . . ?
C4 C3 C2 110.88(11) . . ?
C4 C3 H3 112.9 . . ?
C4 C3 C8 115.41(12) . . ?
C8 C3 C2 89.90(11) . . ?
C8 C3 H3 112.9 . . ?
O2 C4 C3 123.47(13) . . ?
O2 C4 C5 122.34(13) . . ?
C5 C4 C3 114.18(12) . . ?
C4 C5 H5 110.2 . . ?
C4 C5 C6 116.33(11) . . ?
C4 C5 C21 119.66(12) . . ?
C6 C5 H5 110.2 . . ?
C21 C5 H5 110.2 . . ?
C21 C5 C6 88.46(11) . . ?
C1 C6 C5 108.59(12) . . ?
C1 C6 H6 113.7 . . ?
C1 C6 C22 114.79(12) . . ?
C5 C6 H6 113.7 . . ?
C22 C6 C5 90.00(10) . . ?
C22 C6 H6 113.7 . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 89.09(11) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 C2 121.75(13) . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 120.65(12) . . ?
C3 C8 C7 88.20(11) . . ?
C3 C8 H8 111.1 . . ?
C7 C8 H8 111.1 . . ?
C15 C8 C3 117.15(12) . . ?
C15 C8 C7 116.37(12) . . ?
C15 C8 H8 111.1 . . ?
C10 C9 C7 123.38(14) . . ?
C10 C9 C14 118.06(14) . . ?
C14 C9 C7 118.55(14) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.55(16) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.32(17) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.57(15) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.12(17) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.35(16) . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C8 122.50(14) . . ?
C20 C15 C8 119.13(14) . . ?
C20 C15 C16 118.31(14) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.82(16) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.19(17) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.86(15) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.19(17) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.59(17) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C5 C21 H21 108.6 . . ?
C5 C21 C22 89.24(10) . . ?
C22 C21 H21 108.6 . . ?
C23 C21 C5 120.87(12) . . ?
C23 C21 H21 108.6 . . ?
C23 C21 C22 119.39(11) . . ?
C6 C22 C21 87.96(10) . . ?
C6 C22 H22 111.7 . . ?
C21 C22 H22 111.7 . . ?
C29 C22 C6 115.19(12) . . ?
C29 C22 C21 116.72(12) . . ?
C29 C22 H22 111.7 . . ?
C24 C23 C21 122.42(13) . . ?
C24 C23 C28 118.83(13) . . ?
C28 C23 C21 118.75(13) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.56(14) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.21(15) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.51(14) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.19(14) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.69(14) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C22 122.84(15) . . ?
C30 C29 C34 117.65(15) . . ?
C34 C29 C22 119.50(15) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.24(18) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.49(19) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.28(17) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.21(18) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 121.11(18) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?

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
O1 C1 C2 C3 134.48(15) . . . . ?
O1 C1 C2 C7 31.6(2) . . . . ?
O1 C1 C6 C5 -115.17(16) . . . . ?
O1 C1 C6 C22 -16.2(2) . . . . ?
O2 C4 C5 C6 145.50(15) . . . . ?
O2 C4 C5 C21 41.2(2) . . . . ?
C1 C2 C3 C4 -16.34(17) . . . . ?
C1 C2 C3 C8 -133.64(13) . . . . ?
C1 C2 C7 C8 131.62(12) . . . . ?
C1 C2 C7 C9 -102.24(16) . . . . ?
C1 C6 C22 C21 -94.97(13) . . . . ?
C1 C6 C22 C29 146.32(13) . . . . ?
C2 C1 C6 C5 59.44(15) . . . . ?
C2 C1 C6 C22 158.38(12) . . . . ?
C2 C3 C4 O2 -125.76(16) . . . . ?
C2 C3 C4 C5 53.09(16) . . . . ?
C2 C3 C8 C7 13.66(10) . . . . ?
C2 C3 C8 C15 -105.23(13) . . . . ?
C2 C7 C8 C3 -13.86(10) . . . . ?
C2 C7 C8 C15 105.74(13) . . . . ?
C2 C7 C9 C10 -26.9(2) . . . . ?
C2 C7 C9 C14 153.85(14) . . . . ?
C3 C2 C7 C8 13.72(10) . . . . ?
C3 C2 C7 C9 139.86(13) . . . . ?
C3 C4 C5 C6 -33.37(18) . . . . ?
C3 C4 C5 C21 -137.68(13) . . . . ?
C3 C8 C15 C16 34.3(2) . . . . ?
C3 C8 C15 C20 -148.68(14) . . . . ?
C4 C3 C8 C7 -99.53(13) . . . . ?
C4 C3 C8 C15 141.57(13) . . . . ?
C4 C5 C6 C1 -22.25(17) . . . . ?
C4 C5 C6 C22 -138.50(13) . . . . ?
C4 C5 C21 C22 135.23(13) . . . . ?
C4 C5 C21 C23 -100.44(16) . . . . ?
C5 C6 C22 C21 15.59(10) . . . . ?
C5 C6 C22 C29 -103.12(13) . . . . ?
C5 C21 C22 C6 -15.72(10) . . . . ?
C5 C21 C22 C29 101.59(13) . . . . ?
C5 C21 C23 C24 20.6(2) . . . . ?
C5 C21 C23 C28 -159.99(13) . . . . ?
C6 C1 C2 C3 -40.22(17) . . . . ?
C6 C1 C2 C7 -143.11(13) . . . . ?
C6 C5 C21 C22 15.55(10) . . . . ?
C6 C5 C21 C23 139.87(13) . . . . ?
C6 C22 C29 C30 47.7(2) . . . . ?
C6 C22 C29 C34 -133.02(15) . . . . ?
C7 C2 C3 C4 103.18(13) . . . . ?
C7 C2 C3 C8 -14.11(11) . . . . ?
C7 C8 C15 C16 -68.12(19) . . . . ?
C7 C8 C15 C20 108.92(16) . . . . ?
C7 C9 C10 C11 -177.51(15) . . . . ?
C7 C9 C14 C13 178.55(15) . . . . ?
C8 C3 C4 O2 -25.4(2) . . . . ?
C8 C3 C4 C5 153.42(12) . . . . ?
C8 C7 C9 C10 83.24(19) . . . . ?
C8 C7 C9 C14 -95.97(17) . . . . ?
C8 C15 C16 C17 174.98(15) . . . . ?
C8 C15 C20 C19 -176.20(14) . . . . ?
C9 C7 C8 C3 -140.90(14) . . . . ?
C9 C7 C8 C15 -21.3(2) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C9 C14 C13 -0.7(2) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 -0.5(3) . . . . ?
C14 C9 C10 C11 1.7(2) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C16 C15 C20 C19 1.0(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C15 0.8(3) . . . . ?
C20 C15 C16 C17 -2.1(2) . . . . ?
C21 C5 C6 C1 100.37(12) . . . . ?
C21 C5 C6 C22 -15.89(11) . . . . ?
C21 C22 C29 C30 -53.5(2) . . . . ?
C21 C22 C29 C34 125.88(15) . . . . ?
C21 C23 C24 C25 179.62(14) . . . . ?
C21 C23 C28 C27 179.57(14) . . . . ?
C22 C21 C23 C24 129.16(15) . . . . ?
C22 C21 C23 C28 -51.39(19) . . . . ?
C22 C29 C30 C31 177.98(16) . . . . ?
C22 C29 C34 C33 -178.50(15) . . . . ?
C23 C21 C22 C6 -141.27(13) . . . . ?
C23 C21 C22 C29 -23.96(19) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C24 C23 C28 C27 -1.0(2) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C26 C27 C28 C23 1.1(2) . . . . ?
C28 C23 C24 C25 0.2(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C29 C34 C33 0.9(2) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C29 0.3(3) . . . . ?
C34 C29 C30 C31 -1.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate'
_chemical_compound_source        none
_chemical_properties_physical    Photo-sensitive
