# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_2090
_audit_block_doi                 10.5517/ccdc.csd.cc2bq418
_database_code_depnum_ccdc_archive 'CCDC 2166219'
loop_
_audit_author_name
_audit_author_address
'Q. Zhang'
;Hunan university
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-1,2-bis(3,4-dimethoxyphenyl)-1,2-diphenylethene
_chemical_formula_moiety         'C30 H28 O4'
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 O2'
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                   10.8910(7)
_cell_length_b                   11.4276(8)
_cell_length_c                   11.5284(9)
_cell_angle_alpha                116.793(7)
_cell_angle_beta                 90.271(6)
_cell_angle_gamma                101.247(6)
_cell_volume                     1249.11(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    300
_cell_measurement_theta_max      71.7340
_cell_measurement_theta_min      4.1500
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7417
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.976
_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     29.00  57.00   1.00    1.00    --   34.73  38.00 -60.00   28
  2  ω     60.00 104.00   1.00    1.00    --   34.73  38.00 -60.00   44
  3  ω     79.00 104.00   1.00    1.00    --   34.73  38.00 -90.00   25
  4  ω    100.00 166.00   1.00    4.00    --  105.88 111.00 -30.00   66
  5  ω    124.00 150.00   1.00    4.00    --  105.88 111.00 -90.00   26
  6  ω    104.00 169.00   1.00    4.00    --  105.88 111.00-120.00   65
  7  ω     91.00 170.00   1.00    4.00    --  105.88  61.00 -60.00   79
  8  ω    114.00 173.00   1.00    4.00    --  105.88  45.00  30.00   59
  9  ω    100.00 142.00   1.00    4.00    --  105.88 111.00 120.00   42
 10  ω     80.00 173.00   1.00    4.00    --  105.88  77.00  60.00   93
 11  ω     81.00 113.00   1.00    4.00    --  105.88  77.00   0.00   32
 12  ω     29.00  61.00   1.00    1.00    --   34.73  38.00 -90.00   32
 13  ω     59.00 124.00   1.00    4.00    --  105.88 -61.00 -60.00   65
 14  ω     82.00 108.00   1.00    4.00    --  105.88-111.00  30.00   26
 15  ω     55.00 101.00   1.00    4.00    --  105.88 -94.00  90.00   46
 16  ω     39.00  66.00   1.00    4.00    --  105.88 -94.00 -30.00   27
 17  ω     37.00 109.00   1.00    4.00    --  105.88 -94.00 -90.00   72
 18  ω     46.00  86.00   1.00    1.00    --   34.73-125.00-150.00   40
 19  ω     40.00 105.00   1.00    4.00    --  105.88 -94.00-180.00   65
 20  ω     40.00  80.00   1.00    4.00    --  105.88 -45.00-180.00   40
 21  ω     24.00  85.00   1.00    1.00    --   34.73-125.00   0.00   61
 22  ω      4.00  60.00   1.00    1.00    --   34.73 -99.00  90.00   56
 23  ω    -34.00  50.00   1.00    1.00    --   34.73 -38.00 120.00   84
 24  ω     20.00  92.00   1.00    1.00    --   34.73  38.00  60.00   72
 25  ω    -59.00 -30.00   1.00    1.00    --  -34.73  19.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240215000
_diffrn_orient_matrix_UB_12      0.1536701000
_diffrn_orient_matrix_UB_13      0.0835135000
_diffrn_orient_matrix_UB_21      0.1059366000
_diffrn_orient_matrix_UB_22      -0.0047765000
_diffrn_orient_matrix_UB_23      0.0857283000
_diffrn_orient_matrix_UB_31      0.0961047000
_diffrn_orient_matrix_UB_32      0.0184765000
_diffrn_orient_matrix_UB_33      -0.0913307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3240
_reflns_number_total             4404
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.167
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.009
_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)+(0.0700P)²+0.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          
;
 ?
;
_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), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C20(H20), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_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 0.4747(2) 1.12117(17) 0.7416(2) 0.0768(5) Uani 1 1 d . . . . .
O2 O 0.55606(18) 0.98233(17) 0.83665(17) 0.0669(5) Uani 1 1 d . . . . .
O3 O 0.10565(17) 0.87227(16) 0.94025(14) 0.0561(4) Uani 1 1 d . . . . .
O4 O 0.1437(2) 0.7727(2) 1.09472(15) 0.0736(6) Uani 1 1 d . . . . .
C1 C 0.4102(2) 0.4265(2) 0.1650(2) 0.0586(6) Uani 1 1 d . . . . .
H1 H 0.4874 0.4283 0.1309 0.070 Uiso 1 1 calc R . . . .
C2 C 0.3010(3) 0.3613(2) 0.0821(2) 0.0612(6) Uani 1 1 d . . . . .
H2 H 0.3042 0.3189 -0.0078 0.073 Uiso 1 1 calc R . . . .
C3 C 0.1870(2) 0.3587(3) 0.1324(2) 0.0587(6) Uani 1 1 d . . . . .
H3 H 0.1129 0.3153 0.0764 0.070 Uiso 1 1 calc R . . . .
C4 C 0.1821(2) 0.4208(2) 0.2668(2) 0.0506(5) Uani 1 1 d . . . . .
H4 H 0.1046 0.4178 0.3001 0.061 Uiso 1 1 calc R . . . .
C5 C 0.29219(19) 0.48729(19) 0.35191(17) 0.0397(4) Uani 1 1 d . . . . .
C6 C 0.4061(2) 0.4900(2) 0.2994(2) 0.0485(5) Uani 1 1 d . . . . .
H6 H 0.4806 0.5347 0.3546 0.058 Uiso 1 1 calc R . . . .
C7 C 0.28747(18) 0.55937(19) 0.49670(17) 0.0386(4) Uani 1 1 d . . . . .
C8 C 0.23176(18) 0.49819(19) 0.56529(18) 0.0388(4) Uani 1 1 d . . . . .
C9 C 0.2598(2) 0.2607(2) 0.4378(2) 0.0484(5) Uani 1 1 d . . . . .
H9 H 0.3421 0.2940 0.4287 0.058 Uiso 1 1 calc R . . . .
C10 C 0.18423(19) 0.34942(19) 0.50518(17) 0.0397(4) Uani 1 1 d . . . . .
C11 C 0.0621(2) 0.2961(2) 0.5192(2) 0.0486(5) Uani 1 1 d . . . . .
H11 H 0.0106 0.3538 0.5656 0.058 Uiso 1 1 calc R . . . .
C12 C 0.0166(2) 0.1591(2) 0.4651(2) 0.0572(6) Uani 1 1 d . . . . .
H12 H -0.0654 0.1253 0.4748 0.069 Uiso 1 1 calc R . . . .
C13 C 0.0916(3) 0.0720(2) 0.3968(2) 0.0592(6) Uani 1 1 d . . . . .
H13 H 0.0603 -0.0204 0.3597 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2137(2) 0.1229(2) 0.3839(2) 0.0581(6) Uani 1 1 d . . . . .
H14 H 0.2652 0.0645 0.3389 0.070 Uiso 1 1 calc R . . . .
C15 C 0.21111(18) 0.57076(19) 0.70565(18) 0.0394(4) Uani 1 1 d . . . . .
C16 C 0.2327(2) 0.5199(2) 0.7904(2) 0.0501(5) Uani 1 1 d . . . . .
H16 H 0.2612 0.4405 0.7594 0.060 Uiso 1 1 calc R . . . .
C17 C 0.2124(2) 0.5854(2) 0.9219(2) 0.0566(6) Uani 1 1 d . . . . .
H17 H 0.2279 0.5498 0.9775 0.068 Uiso 1 1 calc R . . . .
C18 C 0.1696(2) 0.7027(2) 0.96947(19) 0.0499(5) Uani 1 1 d . . . . .
C19 C 0.14805(19) 0.7559(2) 0.88488(18) 0.0425(4) Uani 1 1 d . . . . .
C20 C 0.16736(18) 0.68962(19) 0.75489(17) 0.0391(4) Uani 1 1 d . . . . .
H20 H 0.1510 0.7246 0.6991 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1722(5) 0.7254(4) 1.1831(3) 0.1302(19) Uani 1 1 d . . . . .
H21A H 0.1208 0.6372 1.1564 0.195 Uiso 1 1 calc GR . . . .
H21B H 0.1557 0.7853 1.2691 0.195 Uiso 1 1 calc GR . . . .
H21C H 0.2594 0.7214 1.1840 0.195 Uiso 1 1 calc GR . . . .
C22 C 0.0816(3) 0.9286(3) 0.8575(3) 0.0816(10) Uani 1 1 d . . . . .
H22A H 0.0180 0.8656 0.7879 0.122 Uiso 1 1 calc GR . . . .
H22B H 0.1575 0.9485 0.8216 0.122 Uiso 1 1 calc GR . . . .
H22C H 0.0529 1.0098 0.9071 0.122 Uiso 1 1 calc GR . . . .
C23 C 0.42779(18) 0.77211(19) 0.67013(18) 0.0407(4) Uani 1 1 d . . . . .
H23 H 0.4541 0.7224 0.7070 0.049 Uiso 1 1 calc R . . . .
C24 C 0.34373(18) 0.70650(19) 0.55663(18) 0.0394(4) Uani 1 1 d . . . . .
C25 C 0.3089(2) 0.7818(2) 0.5015(2) 0.0482(5) Uani 1 1 d . . . . .
H25 H 0.2566 0.7388 0.4234 0.058 Uiso 1 1 calc R . . . .
C26 C 0.3509(2) 0.9211(2) 0.5611(2) 0.0547(5) Uani 1 1 d . . . . .
H26 H 0.3249 0.9703 0.5235 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4301(2) 0.9857(2) 0.6743(2) 0.0518(5) Uani 1 1 d . . . . .
C28 C 0.4726(2) 0.9102(2) 0.7286(2) 0.0465(5) Uani 1 1 d . . . . .
C29 C 0.6012(3) 0.9110(3) 0.8954(3) 0.0758(8) Uani 1 1 d . . . . .
H29A H 0.6411 0.8445 0.8330 0.114 Uiso 1 1 calc GR . . . .
H29B H 0.5320 0.8676 0.9237 0.114 Uiso 1 1 calc GR . . . .
H29C H 0.6611 0.9726 0.9694 0.114 Uiso 1 1 calc GR . . . .
C30 C 0.4229(4) 1.2023(3) 0.7006(4) 0.0931(11) Uani 1 1 d . . . . .
H30A H 0.4411 1.1815 0.6130 0.140 Uiso 1 1 calc GR . . . .
H30B H 0.4590 1.2953 0.7578 0.140 Uiso 1 1 calc GR . . . .
H30C H 0.3333 1.1852 0.7034 0.140 Uiso 1 1 calc GR . . . .


_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 C27 1.362(3) . ?
O1 C30 1.412(4) . ?
O2 C28 1.352(3) . ?
O2 C29 1.420(3) . ?
O3 C19 1.366(2) . ?
O3 C22 1.418(3) . ?
O4 C18 1.362(2) . ?
O4 C21 1.409(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(4) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C5 C6 1.384(3) . ?
C5 C7 1.498(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(3) . ?
C7 C24 1.492(3) . ?
C8 C10 1.493(3) . ?
C8 C15 1.491(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C9 C14 1.387(3) . ?
C10 C11 1.393(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.396(3) . ?
C23 C28 1.386(3) . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(3) . ?
C27 C28 1.411(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 O1 C30 117.4(2) . . ?
C28 O2 C29 117.42(18) . . ?
C19 O3 C22 117.00(17) . . ?
C18 O4 C21 116.5(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.4(2) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C7 120.93(17) . . ?
C6 C5 C4 118.39(18) . . ?
C6 C5 C7 120.63(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C5 123.08(18) . . ?
C8 C7 C24 123.14(17) . . ?
C24 C7 C5 113.70(16) . . ?
C7 C8 C10 122.10(17) . . ?
C7 C8 C15 123.96(18) . . ?
C15 C8 C10 113.94(16) . . ?
C10 C9 H9 119.6 . . ?
C14 C9 H9 119.6 . . ?
C14 C9 C10 120.7(2) . . ?
C9 C10 C8 121.88(18) . . ?
C9 C10 C11 118.12(19) . . ?
C11 C10 C8 119.97(17) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C8 120.33(18) . . ?
C16 C15 C20 118.11(17) . . ?
C20 C15 C8 121.54(17) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.23(19) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.16(19) . . ?
C18 C17 H17 119.9 . . ?
O4 C18 C17 124.95(19) . . ?
O4 C18 C19 115.80(19) . . ?
C17 C18 C19 119.24(18) . . ?
O3 C19 C18 115.28(17) . . ?
O3 C19 C20 124.63(18) . . ?
C20 C19 C18 120.08(18) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.16(17) . . ?
C19 C20 H20 119.4 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23 119.5 . . ?
C28 C23 H23 119.5 . . ?
C28 C23 C24 120.93(18) . . ?
C23 C24 C7 122.00(17) . . ?
C25 C24 C7 119.48(18) . . ?
C25 C24 C23 118.49(18) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
O1 C27 C26 125.0(2) . . ?
O1 C27 C28 115.3(2) . . ?
C26 C27 C28 119.6(2) . . ?
O2 C28 C23 125.3(2) . . ?
O2 C28 C27 115.25(19) . . ?
C23 C28 C27 119.4(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2131108'
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 O4'
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_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                   7.8756(5)
_cell_length_b                   11.8787(7)
_cell_length_c                   13.8525(8)
_cell_angle_alpha                84.512(2)
_cell_angle_beta                 84.625(2)
_cell_angle_gamma                71.646(2)
_cell_volume                     1221.59(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      68.106
_cell_measurement_theta_min      3.212
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8353.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38284
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.361
_diffrn_reflns_theta_min         3.212
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4159
_reflns_number_total             4448
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.5235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_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. Rigid bond restraints
 C19, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C19, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C20(H20), C24(H24), C28(H28), C15(H15), C2(H2), C17(H17),
 C9(H9), C19(H19), C11(H11), C23(H23), C3(H3), C25(H25), C27(H27), C7(H7)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C)
;
_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 0.70039(16) 0.96055(9) 0.39162(8) 0.0440(3) Uani 1 1 d . . . . .
O4 O 0.59470(15) 0.60056(10) 0.17846(8) 0.0434(3) Uani 1 1 d . . . . .
O2 O 0.42887(15) 1.27468(9) 0.16188(8) 0.0440(3) Uani 1 1 d . . . . .
O3 O 0.93314(17) 0.21190(10) 0.28530(10) 0.0566(3) Uani 1 1 d . . . . .
C1 C 0.61495(19) 0.91345(13) 0.24771(10) 0.0321(3) Uani 1 1 d . . . . .
C4 C 0.8248(2) 0.70784(13) 0.23649(10) 0.0344(3) Uani 1 1 d . . . . .
C6 C 0.6802(2) 0.78464(13) 0.28060(10) 0.0339(3) Uani 1 1 d . . . . .
C8 C 0.62290(19) 1.00184(13) 0.30593(10) 0.0324(3) Uani 1 1 d . . . . .
C10 C 0.5389(2) 0.95007(13) 0.15964(10) 0.0359(3) Uani 1 1 d . . . . .
H10 H 0.531718 0.891467 0.119445 0.043 Uiso 1 1 calc R U . . .
C12 C 0.56037(19) 1.12124(13) 0.27498(10) 0.0338(3) Uani 1 1 d . . . . .
H12 H 0.568611 1.180016 0.314666 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7375(2) 0.52461(13) 0.22199(10) 0.0360(3) Uani 1 1 d . . . . .
C16 C 0.48559(19) 1.15459(13) 0.18569(11) 0.0344(3) Uani 1 1 d . . . . .
C18 C 0.8607(2) 0.57648(13) 0.25248(10) 0.0355(3) Uani 1 1 d . . . . .
C20 C 0.4723(2) 1.06938(14) 0.12740(11) 0.0378(3) Uani 1 1 d . . . . .
H20 H 0.419029 1.091949 0.066897 0.045 Uiso 1 1 calc R U . . .
C22 C 0.94492(19) 0.74895(14) 0.16176(11) 0.0368(3) Uani 1 1 d . . . . .
C24 C 0.7670(2) 0.40282(14) 0.23559(11) 0.0401(4) Uani 1 1 d . . . . .
H24 H 0.681952 0.369104 0.216421 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5622(2) 0.74346(13) 0.35722(11) 0.0399(4) Uani 1 1 d . . . . .
C28 C 0.9972(2) 0.69284(17) 0.07485(12) 0.0465(4) Uani 1 1 d . . . . .
H28 H 0.962798 0.625005 0.065585 0.056 Uiso 1 1 calc R U . . .
C30 C 0.9198(2) 0.33109(14) 0.27692(12) 0.0432(4) Uani 1 1 d . U . . .
C15 C 1.0049(2) 0.84474(15) 0.17466(14) 0.0474(4) Uani 1 1 d . . . . .
H15 H 0.974586 0.882638 0.234032 0.057 Uiso 1 1 calc R U . . .
C2 C 1.0123(2) 0.50145(15) 0.29280(12) 0.0448(4) Uani 1 1 d . . . . .
H2 H 1.098086 0.534267 0.312354 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3805(2) 0.77047(15) 0.34466(13) 0.0477(4) Uani 1 1 d . . . . .
H17 H 0.331549 0.817181 0.288408 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6304(3) 0.67790(14) 0.44157(12) 0.0525(5) Uani 1 1 d . . . . .
H9 H 0.754064 0.659596 0.451829 0.063 Uiso 1 1 calc R U . . .
C19 C 1.0446(2) 0.37775(16) 0.30607(13) 0.0489(4) Uani 1 1 d . U . . .
H19 H 1.149923 0.327640 0.334461 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6918(3) 1.04790(17) 0.45811(13) 0.0606(5) Uani 1 1 d . . . . .
H5A H 0.757375 1.101651 0.428555 0.091 Uiso 1 1 calc R U . . .
H5B H 0.745827 1.008130 0.518136 0.091 Uiso 1 1 calc R U . . .
H5C H 0.566227 1.093601 0.473067 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3223(3) 1.31467(17) 0.08058(15) 0.0567(5) Uani 1 1 d . . . . .
H21A H 0.396038 1.288706 0.020949 0.085 Uiso 1 1 calc R U . . .
H21B H 0.275022 1.401671 0.076734 0.085 Uiso 1 1 calc R U . . .
H21C H 0.222534 1.281193 0.088003 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2692(3) 0.72969(18) 0.41379(15) 0.0628(6) Uani 1 1 d . . . . .
H11 H 0.145497 0.747205 0.404038 0.075 Uiso 1 1 calc R U . . .
C23 C 1.1085(2) 0.88507(19) 0.10149(18) 0.0639(6) Uani 1 1 d . . . . .
H23 H 1.148791 0.950282 0.111293 0.077 Uiso 1 1 calc R U . . .
C3 C 1.1534(3) 0.8319(2) 0.01502(17) 0.0712(7) Uani 1 1 d . . . . .
H3 H 1.221725 0.861443 -0.035414 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3392(4) 0.66387(18) 0.49639(16) 0.0721(7) Uani 1 1 d . . . . .
H25 H 0.263696 0.635526 0.543414 0.087 Uiso 1 1 calc R U . . .
C13 C 0.4583(3) 0.55443(18) 0.15627(17) 0.0617(5) Uani 1 1 d . . . . .
H13A H 0.506047 0.496637 0.106856 0.093 Uiso 1 1 calc R U . . .
H13B H 0.357430 0.619524 0.131431 0.093 Uiso 1 1 calc R U . . .
H13C H 0.417088 0.515293 0.215194 0.093 Uiso 1 1 calc R U . . .
C27 C 1.0991(2) 0.7356(2) 0.00182(14) 0.0646(6) Uani 1 1 d . . . . .
H27 H 1.131423 0.697990 -0.057640 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5174(4) 0.63922(17) 0.51080(14) 0.0692(7) Uani 1 1 d . . . . .
H7 H 0.564209 0.595332 0.568570 0.083 Uiso 1 1 calc R U . . .
C29 C 1.0802(3) 0.13312(19) 0.3322(2) 0.0754(7) Uani 1 1 d . . . . .
H29A H 1.191775 0.134650 0.295123 0.113 Uiso 1 1 calc R U . . .
H29B H 1.071042 0.052383 0.336270 0.113 Uiso 1 1 calc R U . . .
H29C H 1.080040 0.157468 0.397831 0.113 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.3630(18) . ?
O1 C5 1.434(2) . ?
O4 C14 1.3512(19) . ?
O4 C13 1.419(2) . ?
O2 C16 1.3709(18) . ?
O2 C21 1.422(2) . ?
O3 C30 1.381(2) . ?
O3 C29 1.407(2) . ?
C1 C6 1.493(2) . ?
C1 C8 1.403(2) . ?
C1 C10 1.381(2) . ?
C4 C6 1.351(2) . ?
C4 C18 1.494(2) . ?
C4 C22 1.4885(19) . ?
C6 C26 1.4939(19) . ?
C8 C12 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C20 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C16 1.389(2) . ?
C14 C18 1.415(2) . ?
C14 C24 1.388(2) . ?
C16 C20 1.388(2) . ?
C18 C2 1.375(2) . ?
C20 H20 0.9500 . ?
C22 C28 1.397(2) . ?
C22 C15 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C30 1.376(2) . ?
C26 C17 1.389(3) . ?
C26 C9 1.393(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.390(2) . ?
C30 C19 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C23 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C19 1.407(2) . ?
C17 H17 0.9500 . ?
C17 C11 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C7 1.391(3) . ?
C19 H19 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C25 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C27 1.373(3) . ?
C25 H25 0.9500 . ?
C25 C7 1.371(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 0.9500 . ?
C7 H7 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C8 O1 C5 116.51(12) . . ?
C14 O4 C13 117.52(13) . . ?
C16 O2 C21 116.98(12) . . ?
C30 O3 C29 117.44(16) . . ?
C8 C1 C6 121.61(13) . . ?
C10 C1 C6 120.84(13) . . ?
C10 C1 C8 117.52(13) . . ?
C6 C4 C18 121.31(13) . . ?
C6 C4 C22 121.98(13) . . ?
C22 C4 C18 116.38(12) . . ?
C1 C6 C26 115.44(12) . . ?
C4 C6 C1 122.23(13) . . ?
C4 C6 C26 121.91(13) . . ?
O1 C8 C1 114.95(13) . . ?
O1 C8 C12 123.93(13) . . ?
C12 C8 C1 121.08(13) . . ?
C1 C10 H10 118.7 . . ?
C1 C10 C20 122.65(13) . . ?
C20 C10 H10 118.7 . . ?
C8 C12 H12 120.1 . . ?
C8 C12 C16 119.72(13) . . ?
C16 C12 H12 120.1 . . ?
O4 C14 C18 115.75(13) . . ?
O4 C14 C24 123.52(14) . . ?
C24 C14 C18 120.73(15) . . ?
O2 C16 C12 114.99(13) . . ?
O2 C16 C20 124.47(14) . . ?
C20 C16 C12 120.54(13) . . ?
C14 C18 C4 119.29(13) . . ?
C2 C18 C4 123.15(14) . . ?
C2 C18 C14 117.53(14) . . ?
C10 C20 H20 120.8 . . ?
C16 C20 C10 118.47(14) . . ?
C16 C20 H20 120.8 . . ?
C28 C22 C4 119.95(14) . . ?
C15 C22 C4 121.85(14) . . ?
C15 C22 C28 118.19(15) . . ?
C14 C24 H24 120.1 . . ?
C30 C24 C14 119.81(15) . . ?
C30 C24 H24 120.1 . . ?
C17 C26 C6 119.73(15) . . ?
C17 C26 C9 118.85(15) . . ?
C9 C26 C6 121.42(16) . . ?
C22 C28 H28 119.8 . . ?
C27 C28 C22 120.43(19) . . ?
C27 C28 H28 119.8 . . ?
C24 C30 O3 113.79(15) . . ?
C24 C30 C19 121.28(15) . . ?
C19 C30 O3 124.93(16) . . ?
C22 C15 H15 119.8 . . ?
C23 C15 C22 120.47(19) . . ?
C23 C15 H15 119.8 . . ?
C18 C2 H2 118.9 . . ?
C18 C2 C19 122.24(16) . . ?
C19 C2 H2 118.9 . . ?
C26 C17 H17 119.7 . . ?
C26 C17 C11 120.62(19) . . ?
C11 C17 H17 119.7 . . ?
C26 C9 H9 120.0 . . ?
C7 C9 C26 120.0(2) . . ?
C7 C9 H9 120.0 . . ?
C30 C19 C2 118.38(16) . . ?
C30 C19 H19 120.8 . . ?
C2 C19 H19 120.8 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C11 H11 120.1 . . ?
C25 C11 C17 119.8(2) . . ?
C25 C11 H11 120.1 . . ?
C15 C23 H23 119.6 . . ?
C3 C23 C15 120.7(2) . . ?
C3 C23 H23 119.6 . . ?
C23 C3 H3 120.2 . . ?
C23 C3 C27 119.62(17) . . ?
C27 C3 H3 120.2 . . ?
C11 C25 H25 119.9 . . ?
C7 C25 C11 120.12(17) . . ?
C7 C25 H25 119.9 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C27 H27 119.8 . . ?
C3 C27 C28 120.5(2) . . ?
C3 C27 H27 119.8 . . ?
C9 C7 H7 119.7 . . ?
C25 C7 C9 120.6(2) . . ?
C25 C7 H7 119.7 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O1 C8 C12 C16 179.09(13) . . . . ?
O4 C14 C18 C4 0.91(19) . . . . ?
O4 C14 C18 C2 -176.89(13) . . . . ?
O4 C14 C24 C30 177.23(14) . . . . ?
O2 C16 C20 C10 178.65(13) . . . . ?
O3 C30 C19 C2 -179.97(15) . . . . ?
C1 C6 C26 C17 50.42(19) . . . . ?
C1 C6 C26 C9 -129.71(15) . . . . ?
C1 C8 C12 C16 1.1(2) . . . . ?
C1 C10 C20 C16 1.0(2) . . . . ?
C4 C6 C26 C17 -122.28(17) . . . . ?
C4 C6 C26 C9 57.6(2) . . . . ?
C4 C18 C2 C19 -179.16(14) . . . . ?
C4 C22 C28 C27 175.56(15) . . . . ?
C4 C22 C15 C23 -176.39(15) . . . . ?
C6 C1 C8 O1 2.48(19) . . . . ?
C6 C1 C8 C12 -179.40(13) . . . . ?
C6 C1 C10 C20 178.35(13) . . . . ?
C6 C4 C18 C14 63.76(19) . . . . ?
C6 C4 C18 C2 -118.57(17) . . . . ?
C6 C4 C22 C28 -133.14(16) . . . . ?
C6 C4 C22 C15 45.4(2) . . . . ?
C6 C26 C17 C11 177.95(14) . . . . ?
C6 C26 C9 C7 -178.95(15) . . . . ?
C8 C1 C6 C4 -113.30(16) . . . . ?
C8 C1 C6 C26 74.02(18) . . . . ?
C8 C1 C10 C20 0.4(2) . . . . ?
C8 C12 C16 O2 -179.68(12) . . . . ?
C8 C12 C16 C20 0.3(2) . . . . ?
C10 C1 C6 C4 68.8(2) . . . . ?
C10 C1 C6 C26 -103.87(16) . . . . ?
C10 C1 C8 O1 -179.56(12) . . . . ?
C10 C1 C8 C12 -1.4(2) . . . . ?
C12 C16 C20 C10 -1.3(2) . . . . ?
C14 C18 C2 C19 -1.5(2) . . . . ?
C14 C24 C30 O3 -179.40(13) . . . . ?
C14 C24 C30 C19 0.5(2) . . . . ?
C18 C4 C6 C1 -164.02(13) . . . . ?
C18 C4 C6 C26 8.2(2) . . . . ?
C18 C4 C22 C28 40.4(2) . . . . ?
C18 C4 C22 C15 -141.09(15) . . . . ?
C18 C14 C24 C30 -1.6(2) . . . . ?
C18 C2 C19 C30 0.4(2) . . . . ?
C22 C4 C6 C1 9.2(2) . . . . ?
C22 C4 C6 C26 -178.57(14) . . . . ?
C22 C4 C18 C14 -109.84(15) . . . . ?
C22 C4 C18 C2 67.83(19) . . . . ?
C22 C28 C27 C3 1.6(3) . . . . ?
C22 C15 C23 C3 0.2(3) . . . . ?
C24 C14 C18 C4 179.87(13) . . . . ?
C24 C14 C18 C2 2.1(2) . . . . ?
C24 C30 C19 C2 0.1(2) . . . . ?
C26 C17 C11 C25 1.3(3) . . . . ?
C26 C9 C7 C25 0.7(3) . . . . ?
C28 C22 C15 C23 2.1(2) . . . . ?
C15 C22 C28 C27 -3.0(2) . . . . ?
C15 C23 C3 C27 -1.7(3) . . . . ?
C17 C26 C9 C7 0.9(2) . . . . ?
C17 C11 C25 C7 0.4(3) . . . . ?
C9 C26 C17 C11 -1.9(2) . . . . ?
C5 O1 C8 C1 -172.79(15) . . . . ?
C5 O1 C8 C12 9.2(2) . . . . ?
C21 O2 C16 C12 -168.73(15) . . . . ?
C21 O2 C16 C20 11.3(2) . . . . ?
C11 C25 C7 C9 -1.4(3) . . . . ?
C23 C3 C27 C28 0.8(3) . . . . ?
C13 O4 C14 C18 -173.36(15) . . . . ?
C13 O4 C14 C24 7.7(2) . . . . ?
C29 O3 C30 C24 -176.26(17) . . . . ?
C29 O3 C30 C19 3.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
