# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ME-209
_database_code_depnum_ccdc_archive 'CCDC 2363841'
loop_
_audit_author_name
_audit_author_address
'Aida Samigullina'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 O2'
_chemical_formula_sum            'C36 H22 O2'
_chemical_formula_weight         486.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H22O2
_chemical_oxdiff_usercomment     ME-209
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.43259(10)
_cell_length_b                   24.93811(18)
_cell_length_c                   8.39634(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.9186(7)
_cell_angle_gamma                90
_cell_volume                     2376.42(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20304
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2510
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1809
0 0 1 0.0785
-1 -1 0 0.0285
1 1 0 0.0300
-1 0 0 0.0238
1 0 0 0.0264
-1 1 0 0.0217
1 -1 0 0.0258
0 1 0 0.0307
0 -1 0 0.0409

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0006 0.0009 -0.9996 -0.0513 0.0837 0.1566
-0.0006 -0.0009 0.9996 0.0513 -0.0837 -0.1566
-1.0000 -1.0001 0.0000 0.0970 -0.0704 0.0886
1.0000 1.0001 -0.0000 -0.0970 0.0704 -0.0886
-0.9998 -0.0001 0.0000 0.1172 -0.0165 0.0664
0.9998 0.0001 -0.0000 -0.1172 0.0165 -0.0664
-0.9997 1.0000 0.0001 0.1374 0.0375 0.0442
0.9997 -1.0000 -0.0001 -0.1374 -0.0375 -0.0442
0.0001 1.0000 0.0000 0.0202 0.0540 -0.0222
-0.0001 -1.0000 -0.0000 -0.0202 -0.0540 0.0222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28404
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.775
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -27.00  22.00   0.50    0.65    --  -46.59  95.00 124.00   98
  2  ω    -79.00 -46.00   0.50    0.65    --  -46.59  95.00 124.00   66
  3  ω     -9.00  57.00   0.50    0.65    --   46.59 -95.00  14.00  132
  4  ω    -50.00 -25.00   0.50    2.60    --  -91.75  95.00 124.00   50
  5  ω    105.00 144.00   0.50    2.60    --  113.25  95.00 124.00   78
  6  ω     80.00 106.00   0.50    2.60    --  113.25 -95.00  14.00   52
  7  ω    -43.00  27.00   0.50    0.65    --  -46.59  38.00-120.00  140
  8  ω    -27.00  29.00   0.50    0.65    --  -46.59  19.00 120.00  112
  9  ω    -26.00  27.00   0.50    0.65    --   46.59 -19.00 -90.00  106
 10  ω    -51.00 -26.00   0.50    2.60    --  -91.75  45.00 -30.00   50
 11  ω    -50.00 -20.00   0.50    2.60    --  -91.75  45.00 -90.00   60
 12  ω   -148.00-123.00   0.50    2.60    --  -91.75 -95.00  14.00   50
 13  ω    127.00 168.00   0.50    2.60    --  113.25  45.00-150.00   82
 14  ω     44.00  70.00   0.50    2.60    --  113.25 -61.00   0.00   52
 15  ω     41.00  70.00   0.50    2.60    --  113.25 -61.00-120.00   58
 16  ω     98.00 125.00   0.50    2.60    --  113.25  15.00   0.00   54
 17  ω    141.00 176.00   0.50    2.60    --  113.25  15.00   0.00   70
 18  ω     65.00  96.00   0.50    2.60    --  113.25 -77.00-120.00   62
 19  ω     50.00  95.00   0.50    2.60    --  113.25 -87.00  87.04   90
 20  ω     43.00  68.00   0.50    2.60    --  113.25 -95.00 150.00   50
 21  ω     61.00  99.00   0.50    2.60    --  113.25 -95.00  60.00   76
 22  ω     41.00  71.00   0.50    2.60    --  113.25 -61.00 -90.00   60
 23  ω     46.00 106.00   0.50    2.60    --  113.25 -95.00-180.00  120
 24  ω    133.00 171.00   0.50    2.60    --  113.25  61.00-120.00   76
 25  ω     47.00 102.00   0.50    2.60    --  113.25 -95.00 -30.00  110
 26  ω     99.00 125.00   0.50    2.60    --  113.25  77.00   0.00   52
 27  ω    104.00 176.00   0.50    2.60    --  113.25  61.00  60.00  144
 28  ω     41.00  67.00   0.50    2.60    --  113.25 -77.00-180.00   52
 29  ω     75.00 104.00   0.50    2.60    --  113.25 -77.00-180.00   58
 30  ω     42.00  94.00   0.50    2.60    --  113.25 -84.00  45.32  104
 31  ω     51.00 100.00   0.50    2.60    --  113.25 -95.00  90.00   98
 32  ω    140.00 166.00   0.50    2.60    --  113.25  30.00-150.00   52
 33  ω    104.00 140.00   0.50    2.60    --  113.25 -85.00  54.12   72
 34  ω     42.00  67.00   0.50    2.60    --  113.25 -95.00   0.00   50
 35  ω    109.00 154.00   0.50    2.60    --  113.25  15.00 -30.00   90
 36  ω     64.00  89.00   0.50    2.60    --  113.25-125.00 -90.00   50
 37  ω     99.00 125.00   0.50    2.60    --  113.25  61.00-120.00   52
 38  ω     46.00  72.00   0.50    2.60    --  113.25 -85.00  54.12   52
 39  ω     97.00 155.00   0.50    2.60    --  113.25  77.00-120.00  116
 40  ω     78.00 104.00   0.50    2.60    --  113.25 -95.00 150.00   52
 41  ω     47.00  73.00   0.50    2.60    --  113.25-125.00-150.00   52
 42  ω     46.00  80.00   0.50    2.60    --  113.25-125.00  60.00   68
 43  ω    100.00 126.00   0.50    2.60    --  113.25  45.00 -90.00   52
 44  ω    144.00 177.00   0.50    2.60    --  113.25  45.00 -90.00   66
 45  ω    124.00 150.00   0.50    2.60    --  113.25  30.00  60.00   52
 46  ω    116.00 142.00   0.50    2.60    --  113.25 125.00  30.00   52
 47  ω     41.00  66.00   0.50    2.60    --  113.25 -61.00  90.00   50
 48  ω     41.00  72.00   0.50    2.60    --  113.25 -79.00  -9.91   62
 49  ω    106.00 132.00   0.50    2.60    --  113.25 -79.00  -9.91   52
 50  ω     47.00  76.00   0.50    2.60    --  113.25 -88.00-164.26   58
 51  ω     99.00 141.00   0.50    2.60    --  113.25 -88.00-164.26   84
 52  ω     42.00  71.00   0.50    2.60    --  113.25 -61.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1172108000
_diffrn_orient_matrix_UB_12      0.0201795000
_diffrn_orient_matrix_UB_13      0.0512453000
_diffrn_orient_matrix_UB_21      0.0164474000
_diffrn_orient_matrix_UB_22      0.0539788000
_diffrn_orient_matrix_UB_23      -0.0836365000
_diffrn_orient_matrix_UB_31      -0.0664345000
_diffrn_orient_matrix_UB_32      -0.0222004000
_diffrn_orient_matrix_UB_33      -0.1567467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4778
_reflns_number_total             5163
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.50
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.069
_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)+(0.0407P)²+0.8642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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_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 0.70835(7) 0.57389(3) 0.20439(9) 0.02161(16) Uani 1 1 d . . . . .
O16 O 0.77639(7) 0.89567(3) 0.27092(9) 0.02191(17) Uani 1 1 d . . . . .
C1A C 0.67674(9) 0.61892(4) 0.28298(12) 0.0200(2) Uani 1 1 d . . . . .
C2 C 0.74584(9) 0.66518(4) 0.31048(13) 0.0206(2) Uani 1 1 d . . . . .
H2 H 0.820981 0.667675 0.273509 0.025 Uiso 1 1 calc R U . . .
C3 C 0.70165(9) 0.70701(4) 0.39277(12) 0.0197(2) Uani 1 1 d . . . . .
C3A C 0.58601(9) 0.70312(4) 0.44469(12) 0.0192(2) Uani 1 1 d . . . . .
C4 C 0.53680(10) 0.74501(4) 0.53071(12) 0.0212(2) Uani 1 1 d . . . . .
H4 H 0.580761 0.776935 0.554658 0.025 Uiso 1 1 calc R U . . .
C5 C 0.42696(10) 0.74011(5) 0.57968(13) 0.0242(2) Uani 1 1 d . . . . .
H5 H 0.396957 0.768167 0.639646 0.029 Uiso 1 1 calc R U . . .
C6 C 0.35828(10) 0.69388(5) 0.54191(15) 0.0273(2) Uani 1 1 d . . . . .
H6 H 0.281141 0.691428 0.572593 0.033 Uiso 1 1 calc R U . . .
C7 C 0.40314(10) 0.65252(5) 0.46084(14) 0.0252(2) Uani 1 1 d . . . . .
H7 H 0.356742 0.621349 0.435988 0.030 Uiso 1 1 calc R U . . .
C7A C 0.51735(9) 0.65554(4) 0.41367(12) 0.0198(2) Uani 1 1 d . . . . .
C7B C 0.56741(9) 0.61231(4) 0.33401(12) 0.0203(2) Uani 1 1 d . . . . .
C8 C 0.53036(10) 0.55904(4) 0.28755(13) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.459221 0.542005 0.307436 0.026 Uiso 1 1 calc R U . . .
C9 C 0.61657(9) 0.53775(4) 0.20977(13) 0.0210(2) Uani 1 1 d . . . . .
C10 C 0.63025(10) 0.48598(4) 0.13323(13) 0.0217(2) Uani 1 1 d . . . . .
C11 C 0.71234(10) 0.47910(4) 0.02492(13) 0.0237(2) Uani 1 1 d . . . . .
H11 H 0.758423 0.508723 -0.001912 0.028 Uiso 1 1 calc R U . . .
C12 C 0.72741(10) 0.42938(5) -0.04412(15) 0.0270(2) Uani 1 1 d . . . . .
H12 H 0.782635 0.425237 -0.119197 0.032 Uiso 1 1 calc R U . . .
C13 C 0.66178(11) 0.38569(5) -0.00344(15) 0.0303(3) Uani 1 1 d . . . . .
H13 H 0.674069 0.351382 -0.047740 0.036 Uiso 1 1 calc R U . . .
C14 C 0.57816(11) 0.39218(5) 0.10203(15) 0.0299(3) Uani 1 1 d . . . . .
H14 H 0.532366 0.362386 0.128269 0.036 Uiso 1 1 calc R U . . .
C15 C 0.56116(11) 0.44205(5) 0.16936(14) 0.0263(2) Uani 1 1 d . . . . .
H15 H 0.502805 0.446437 0.239852 0.032 Uiso 1 1 calc R U . . .
C16A C 0.79996(10) 0.84940(4) 0.35802(13) 0.0205(2) Uani 1 1 d . . . . .
C17 C 0.72793(9) 0.80389(4) 0.34611(13) 0.0210(2) Uani 1 1 d . . . . .
H17 H 0.650798 0.804955 0.289620 0.025 Uiso 1 1 calc R U . . .
C18 C 0.77256(9) 0.75738(4) 0.41910(12) 0.0201(2) Uani 1 1 d . . . . .
C18A C 0.88803(9) 0.75704(4) 0.51168(12) 0.0196(2) Uani 1 1 d . . . . .
C19 C 0.93822(10) 0.71018(4) 0.58766(13) 0.0213(2) Uani 1 1 d . . . . .
H19 H 0.896030 0.677327 0.575679 0.026 Uiso 1 1 calc R U . . .
C20 C 1.04661(10) 0.71138(4) 0.67820(13) 0.0226(2) Uani 1 1 d . . . . .
H20 H 1.078513 0.679346 0.726877 0.027 Uiso 1 1 calc R U . . .
C21 C 1.11099(10) 0.75950(5) 0.69975(13) 0.0231(2) Uani 1 1 d . . . . .
H21 H 1.184854 0.760114 0.765058 0.028 Uiso 1 1 calc R U . . .
C22 C 1.06647(10) 0.80550(4) 0.62590(13) 0.0225(2) Uani 1 1 d . . . . .
H22 H 1.110444 0.837849 0.639344 0.027 Uiso 1 1 calc R U . . .
C22A C 0.95585(9) 0.80534(4) 0.52997(12) 0.0200(2) Uani 1 1 d . . . . .
C22B C 0.91006(9) 0.85166(4) 0.44506(13) 0.0205(2) Uani 1 1 d . . . . .
C23 C 0.95835(10) 0.90256(4) 0.40845(13) 0.0222(2) Uani 1 1 d . . . . .
H23 H 1.033086 0.916480 0.450484 0.027 Uiso 1 1 calc R U . . .
C24 C 0.87651(9) 0.92709(4) 0.30190(13) 0.0217(2) Uani 1 1 d . . . . .
C25 C 0.87880(10) 0.97732(4) 0.21385(13) 0.0219(2) Uani 1 1 d . . . . .
C26 C 0.78831(10) 0.99149(4) 0.09366(14) 0.0247(2) Uani 1 1 d . . . . .
H26 H 0.722242 0.968528 0.069620 0.030 Uiso 1 1 calc R U . . .
C27 C 0.79522(11) 1.03894(5) 0.00999(14) 0.0286(2) Uani 1 1 d . . . . .
H27 H 0.733614 1.048265 -0.071525 0.034 Uiso 1 1 calc R U . . .
C28 C 0.89106(11) 1.07320(5) 0.04347(15) 0.0295(3) Uani 1 1 d . . . . .
H28 H 0.894789 1.105787 -0.014316 0.035 Uiso 1 1 calc R U . . .
C29 C 0.98118(11) 1.05931(5) 0.16216(16) 0.0300(3) Uani 1 1 d . . . . .
H29 H 1.047031 1.082441 0.185626 0.036 Uiso 1 1 calc R U . . .
C30 C 0.97538(10) 1.01183(4) 0.24649(15) 0.0260(2) Uani 1 1 d . . . . .
H30 H 1.037553 1.002574 0.327281 0.031 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 C1A 1.3728(12) . ?
O1 C9 1.3881(12) . ?
O16 C16A 1.3753(13) . ?
O16 C24 1.3857(13) . ?
C1A C2 1.4015(14) . ?
C1A C7B 1.3792(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3802(15) . ?
C3 C3A 1.4443(15) . ?
C3 C18 1.4968(14) . ?
C3A C4 1.4239(15) . ?
C3A C7A 1.4292(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3730(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.4093(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3691(17) . ?
C7 H7 0.9500 . ?
C7 C7A 1.4114(15) . ?
C7A C7B 1.4245(15) . ?
C7B C8 1.4341(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3546(16) . ?
C9 C10 1.4589(15) . ?
C10 C11 1.3939(16) . ?
C10 C15 1.4050(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3884(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3887(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3886(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3893(16) . ?
C15 H15 0.9500 . ?
C16A C17 1.3986(15) . ?
C16A C22B 1.3784(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3806(15) . ?
C18 C18A 1.4491(15) . ?
C18A C19 1.4189(15) . ?
C18A C22A 1.4308(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.3738(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.4078(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3726(16) . ?
C22 H22 0.9500 . ?
C22 C22A 1.4151(15) . ?
C22A C22B 1.4238(15) . ?
C22B C23 1.4322(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.3595(16) . ?
C24 C25 1.4563(15) . ?
C25 C26 1.4008(16) . ?
C25 C30 1.4007(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.3832(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3912(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3883(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.3854(16) . ?
C30 H30 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
C1A O1 C9 105.77(8) . . ?
C16A O16 C24 105.67(8) . . ?
O1 C1A C2 125.22(10) . . ?
O1 C1A C7B 110.64(9) . . ?
C7B C1A C2 124.14(10) . . ?
C1A C2 H2 120.9 . . ?
C3 C2 C1A 118.14(10) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C3A 120.25(9) . . ?
C2 C3 C18 118.93(9) . . ?
C3A C3 C18 120.73(9) . . ?
C4 C3A C3 122.39(10) . . ?
C4 C3A C7A 117.36(10) . . ?
C7A C3A C3 120.23(9) . . ?
C3A C4 H4 119.4 . . ?
C5 C4 C3A 121.20(10) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.69(10) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.75(10) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C7A 120.93(10) . . ?
C7A C7 H7 119.5 . . ?
C7 C7A C3A 119.97(10) . . ?
C7 C7A C7B 121.93(10) . . ?
C7B C7A C3A 118.10(10) . . ?
C1A C7B C7A 119.07(10) . . ?
C1A C7B C8 105.98(9) . . ?
C7A C7B C8 134.96(10) . . ?
C7B C8 H8 126.7 . . ?
C9 C8 C7B 106.62(9) . . ?
C9 C8 H8 126.7 . . ?
O1 C9 C10 116.03(9) . . ?
C8 C9 O1 110.97(9) . . ?
C8 C9 C10 133.00(10) . . ?
C11 C10 C9 120.83(10) . . ?
C11 C10 C15 119.02(10) . . ?
C15 C10 C9 120.14(10) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.63(11) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.01(11) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.95(11) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.31(11) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.02(11) . . ?
C14 C15 H15 120.0 . . ?
O16 C16A C17 124.52(10) . . ?
O16 C16A C22B 110.82(9) . . ?
C22B C16A C17 124.29(10) . . ?
C16A C17 H17 121.1 . . ?
C18 C17 C16A 117.84(10) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 C3 118.35(9) . . ?
C17 C18 C18A 120.47(9) . . ?
C18A C18 C3 121.10(9) . . ?
C19 C18A C18 122.62(10) . . ?
C19 C18A C22A 117.41(10) . . ?
C22A C18A C18 119.97(9) . . ?
C18A C19 H19 119.3 . . ?
C20 C19 C18A 121.32(10) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.83(10) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.65(10) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C22A 120.80(10) . . ?
C22A C22 H22 119.6 . . ?
C22 C22A C18A 119.94(10) . . ?
C22 C22A C22B 122.15(10) . . ?
C22B C22A C18A 117.87(10) . . ?
C16A C22B C22A 119.30(10) . . ?
C16A C22B C23 105.88(9) . . ?
C22A C22B C23 134.31(10) . . ?
C22B C23 H23 126.6 . . ?
C24 C23 C22B 106.71(10) . . ?
C24 C23 H23 126.6 . . ?
O16 C24 C25 117.13(9) . . ?
C23 C24 O16 110.88(9) . . ?
C23 C24 C25 131.92(10) . . ?
C26 C25 C24 121.72(10) . . ?
C26 C25 C30 118.84(10) . . ?
C30 C25 C24 119.41(10) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.96(11) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.97(11) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.35(11) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.20(11) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.69(11) . . ?
C29 C30 H30 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
O1 C1A C2 C3 -179.51(10) . . . . ?
O1 C1A C7B C7A -177.91(9) . . . . ?
O1 C1A C7B C8 1.62(12) . . . . ?
O1 C9 C10 C11 -17.16(15) . . . . ?
O1 C9 C10 C15 162.19(10) . . . . ?
O16 C16A C17 C18 168.76(9) . . . . ?
O16 C16A C22B C22A -173.45(9) . . . . ?
O16 C16A C22B C23 -0.49(12) . . . . ?
O16 C24 C25 C26 -5.02(15) . . . . ?
O16 C24 C25 C30 176.83(10) . . . . ?
C1A O1 C9 C8 0.32(11) . . . . ?
C1A O1 C9 C10 -179.83(9) . . . . ?
C1A C2 C3 C3A -1.54(15) . . . . ?
C1A C2 C3 C18 -178.22(9) . . . . ?
C1A C7B C8 C9 -1.36(12) . . . . ?
C2 C1A C7B C7A 2.94(16) . . . . ?
C2 C1A C7B C8 -177.53(10) . . . . ?
C2 C3 C3A C4 179.62(10) . . . . ?
C2 C3 C3A C7A 1.09(15) . . . . ?
C2 C3 C18 C17 114.63(11) . . . . ?
C2 C3 C18 C18A -62.12(14) . . . . ?
C3 C3A C4 C5 -179.52(10) . . . . ?
C3 C3A C7A C7 -178.29(10) . . . . ?
C3 C3A C7A C7B 1.33(14) . . . . ?
C3 C18 C18A C19 -2.70(15) . . . . ?
C3 C18 C18A C22A 177.64(9) . . . . ?
C3A C3 C18 C17 -62.02(14) . . . . ?
C3A C3 C18 C18A 121.23(11) . . . . ?
C3A C4 C5 C6 -1.84(16) . . . . ?
C3A C7A C7B C1A -3.24(15) . . . . ?
C3A C7A C7B C8 177.40(11) . . . . ?
C4 C3A C7A C7 3.11(15) . . . . ?
C4 C3A C7A C7B -177.28(9) . . . . ?
C4 C5 C6 C7 2.49(17) . . . . ?
C5 C6 C7 C7A -0.28(18) . . . . ?
C6 C7 C7A C3A -2.55(16) . . . . ?
C6 C7 C7A C7B 177.85(11) . . . . ?
C7 C7A C7B C1A 176.36(10) . . . . ?
C7 C7A C7B C8 -2.99(19) . . . . ?
C7A C3A C4 C5 -0.95(15) . . . . ?
C7A C7B C8 C9 178.05(12) . . . . ?
C7B C1A C2 C3 -0.48(16) . . . . ?
C7B C8 C9 O1 0.65(12) . . . . ?
C7B C8 C9 C10 -179.16(11) . . . . ?
C8 C9 C10 C11 162.65(12) . . . . ?
C8 C9 C10 C15 -18.00(18) . . . . ?
C9 O1 C1A C2 177.91(10) . . . . ?
C9 O1 C1A C7B -1.23(11) . . . . ?
C9 C10 C11 C12 178.14(10) . . . . ?
C9 C10 C15 C14 -177.01(10) . . . . ?
C10 C11 C12 C13 -1.07(17) . . . . ?
C11 C10 C15 C14 2.35(17) . . . . ?
C11 C12 C13 C14 2.24(18) . . . . ?
C12 C13 C14 C15 -1.10(18) . . . . ?
C13 C14 C15 C10 -1.20(18) . . . . ?
C15 C10 C11 C12 -1.21(16) . . . . ?
C16A O16 C24 C23 -2.06(12) . . . . ?
C16A O16 C24 C25 175.34(9) . . . . ?
C16A C17 C18 C3 -173.64(9) . . . . ?
C16A C17 C18 C18A 3.13(15) . . . . ?
C16A C22B C23 C24 -0.78(12) . . . . ?
C17 C16A C22B C22A -0.12(16) . . . . ?
C17 C16A C22B C23 172.84(10) . . . . ?
C17 C18 C18A C19 -179.39(10) . . . . ?
C17 C18 C18A C22A 0.96(15) . . . . ?
C18 C3 C3A C4 -3.76(15) . . . . ?
C18 C3 C3A C7A 177.71(9) . . . . ?
C18 C18A C19 C20 -178.26(10) . . . . ?
C18 C18A C22A C22 177.36(9) . . . . ?
C18 C18A C22A C22B -4.67(14) . . . . ?
C18A C19 C20 C21 0.63(16) . . . . ?
C18A C22A C22B C16A 4.26(15) . . . . ?
C18A C22A C22B C23 -166.26(11) . . . . ?
C19 C18A C22A C22 -2.31(15) . . . . ?
C19 C18A C22A C22B 175.66(9) . . . . ?
C19 C20 C21 C22 -1.78(16) . . . . ?
C20 C21 C22 C22A 0.83(16) . . . . ?
C21 C22 C22A C18A 1.23(16) . . . . ?
C21 C22 C22A C22B -176.65(10) . . . . ?
C22 C22A C22B C16A -177.82(10) . . . . ?
C22 C22A C22B C23 11.66(18) . . . . ?
C22A C18A C19 C20 1.40(15) . . . . ?
C22A C22B C23 C24 170.63(11) . . . . ?
C22B C16A C17 C18 -3.67(16) . . . . ?
C22B C23 C24 O16 1.78(12) . . . . ?
C22B C23 C24 C25 -175.11(11) . . . . ?
C23 C24 C25 C26 171.72(12) . . . . ?
C23 C24 C25 C30 -6.43(18) . . . . ?
C24 O16 C16A C17 -171.77(10) . . . . ?
C24 O16 C16A C22B 1.53(11) . . . . ?
C24 C25 C26 C27 -178.36(10) . . . . ?
C24 C25 C30 C29 178.57(11) . . . . ?
C25 C26 C27 C28 -0.13(18) . . . . ?
C26 C25 C30 C29 0.37(17) . . . . ?
C26 C27 C28 C29 0.31(18) . . . . ?
C27 C28 C29 C30 -0.14(19) . . . . ?
C28 C29 C30 C25 -0.20(19) . . . . ?
C30 C25 C26 C27 -0.20(16) . . . . ?

_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.864
