# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ks1811f
_database_code_depnum_ccdc_archive 'CCDC 1974502'
loop_
_audit_author_name
_audit_author_address
'Shin-ichiro Kato'
;The University of Shiga Prefecture
Japan
;
_audit_update_record             
;
2019-12-28 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 O'
_chemical_formula_sum            'C44 H34 O'
_chemical_formula_weight         578.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0514(2)
_cell_length_b                   29.7733(7)
_cell_length_c                   12.8449(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.127(2)
_cell_angle_gamma                90
_cell_volume                     3077.02(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12618
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.6230
_cell_measurement_theta_min      2.0670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24852
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      123
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  21.00   0.50    3.00    --  -15.50  45.00  90.00   52
  2  ω    -99.00 -73.00   0.50    3.00    --  -15.50  45.00  60.00   52
  3  ω    -61.00  49.00   0.50    3.00    --  -15.50  45.00  60.00  220
  4  ω   -104.00  68.00   0.50    3.00    --  -15.50  45.00   0.00  344
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071763000
_diffrn_orient_matrix_UB_12      -0.0050126000
_diffrn_orient_matrix_UB_13      -0.0539837000
_diffrn_orient_matrix_UB_21      -0.0873211000
_diffrn_orient_matrix_UB_22      -0.0023075000
_diffrn_orient_matrix_UB_23      0.0036593000
_diffrn_orient_matrix_UB_31      -0.0099585000
_diffrn_orient_matrix_UB_32      0.0231576000
_diffrn_orient_matrix_UB_33      -0.0113485000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6041
_reflns_number_total             7055
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.274
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.051
_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)+(0.0517P)²+1.0846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1078
_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:
 C8(H8), C9(H9), C18(H18), C4(H4), C15(H15), C5(H5), C21(H21), C29(H29),
 C24(H24), C16(H16), C23(H23), C17(H17), C22(H22), C40(H40), C31(H31), C38(H38)
2.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C35(H35A,H35B,
 H35C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C)
;
_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 0.32331(10) 0.61593(3) 0.39275(6) 0.01755(17) Uani 1 1 d . . . . .
C6 C 0.06931(14) 0.59899(4) 0.31185(9) 0.0177(2) Uani 1 1 d . . . . .
C12 C 0.21740(14) 0.65229(4) 0.39955(9) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.23095(14) 0.58300(4) 0.34142(9) 0.0170(2) Uani 1 1 d . . . . .
C7 C 0.06075(14) 0.64305(4) 0.34898(9) 0.0176(2) Uani 1 1 d . . . . .
C8 C -0.06766(14) 0.67566(4) 0.35051(9) 0.0190(2) Uani 1 1 d . . . . .
H8 H -0.1707 0.6698 0.3183 0.023 Uiso 1 1 calc R . . . .
C27 C 0.13256(14) 0.42656(4) 0.23746(9) 0.0184(2) Uani 1 1 d . . . . .
C9 C -0.03845(14) 0.71566(4) 0.39968(9) 0.0192(2) Uani 1 1 d . . . . .
H9 H -0.1217 0.7373 0.4004 0.023 Uiso 1 1 calc R . . . .
C26 C 0.17474(14) 0.76214(4) 0.50478(9) 0.0185(2) Uani 1 1 d . . . . .
C20 C 0.39302(14) 0.71017(4) 0.50823(9) 0.0179(2) Uani 1 1 d . . . . .
C11 C 0.25081(14) 0.69142(4) 0.45001(9) 0.0172(2) Uani 1 1 d . . . . .
C13 C 0.22357(14) 0.46724(4) 0.27268(9) 0.0187(2) Uani 1 1 d . . . . .
C25 C 0.34446(14) 0.75340(4) 0.54191(9) 0.0190(2) Uani 1 1 d . . . . .
C14 C 0.39261(14) 0.46901(4) 0.31650(9) 0.0190(2) Uani 1 1 d . . . . .
C3 C 0.15772(14) 0.51049(4) 0.27560(9) 0.0186(2) Uani 1 1 d . . . . .
C2 C 0.28040(14) 0.54022(4) 0.32358(9) 0.0175(2) Uani 1 1 d . . . . .
C28 C 0.07547(14) 0.39641(4) 0.31226(9) 0.0195(2) Uani 1 1 d . . . . .
C10 C 0.11864(14) 0.72445(4) 0.44982(9) 0.0177(2) Uani 1 1 d . . . . .
C19 C 0.42949(14) 0.51387(4) 0.34701(9) 0.0181(2) Uani 1 1 d . . . . .
C37 C 0.06636(15) 0.83428(4) 0.43240(9) 0.0207(2) Uani 1 1 d . . . . .
C36 C 0.08805(14) 0.80546(4) 0.51798(9) 0.0184(2) Uani 1 1 d . . . . .
C18 C 0.58312(14) 0.52484(4) 0.39114(9) 0.0203(2) Uani 1 1 d . . . . .
H18 H 0.6076 0.5543 0.4105 0.024 Uiso 1 1 calc R . . . .
C4 C -0.00322(15) 0.52624(4) 0.24398(9) 0.0206(2) Uani 1 1 d . . . . .
H4 H -0.0792 0.5067 0.2118 0.025 Uiso 1 1 calc R . . . .
C41 C 0.03302(14) 0.81849(4) 0.61588(9) 0.0208(2) Uani 1 1 d . . . . .
C32 C 0.09757(15) 0.41872(4) 0.13149(9) 0.0215(2) Uani 1 1 d . . . . .
C15 C 0.51090(15) 0.43554(4) 0.33231(10) 0.0222(2) Uani 1 1 d . . . . .
H15 H 0.4875 0.4060 0.3132 0.027 Uiso 1 1 calc R . . . .
C5 C -0.04678(14) 0.56988(4) 0.26064(9) 0.0203(2) Uani 1 1 d . . . . .
H5 H -0.1511 0.5804 0.2387 0.024 Uiso 1 1 calc R . . . .
C21 C 0.55164(15) 0.69416(4) 0.53057(9) 0.0213(2) Uani 1 1 d . . . . .
H21 H 0.5839 0.6659 0.5080 0.026 Uiso 1 1 calc R . . . .
C29 C -0.01665(14) 0.35921(4) 0.27950(10) 0.0216(2) Uani 1 1 d . . . . .
H29 H -0.0553 0.3394 0.3291 0.026 Uiso 1 1 calc R . . . .
C30 C -0.05260(15) 0.35082(4) 0.17481(10) 0.0231(3) Uani 1 1 d . . . . .
C24 C 0.45611(15) 0.78017(4) 0.59844(9) 0.0219(2) Uani 1 1 d . . . . .
H24 H 0.4254 0.8086 0.6206 0.026 Uiso 1 1 calc R . . . .
C16 C 0.66496(15) 0.44695(4) 0.37721(10) 0.0246(3) Uani 1 1 d . . . . .
H16 H 0.7452 0.4248 0.3881 0.030 Uiso 1 1 calc R . . . .
C23 C 0.61466(15) 0.76373(4) 0.62145(10) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.6902 0.7813 0.6600 0.029 Uiso 1 1 calc R . . . .
C17 C 0.70051(15) 0.49094(4) 0.40596(10) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.8045 0.4979 0.4356 0.029 Uiso 1 1 calc R . . . .
C22 C 0.66190(15) 0.72148(4) 0.58777(10) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.7690 0.7112 0.6036 0.028 Uiso 1 1 calc R . . . .
C40 C -0.04081(16) 0.86035(4) 0.62635(10) 0.0258(3) Uani 1 1 d . . . . .
H40 H -0.0768 0.8691 0.6913 0.031 Uiso 1 1 calc R . . . .
C31 C 0.00576(16) 0.38084(4) 0.10225(10) 0.0242(3) Uani 1 1 d . . . . .
H31 H -0.0171 0.3755 0.0318 0.029 Uiso 1 1 calc R . . . .
C39 C -0.06232(17) 0.88957(4) 0.54241(11) 0.0277(3) Uani 1 1 d . . . . .
C33 C 0.10846(16) 0.40449(4) 0.42652(10) 0.0255(3) Uani 1 1 d . . . . .
H33A H 0.2261 0.4069 0.4406 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.0651 0.3799 0.4655 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.0553 0.4319 0.4465 0.038 Uiso 1 1 calc GR . . . .
C42 C 0.12088(16) 0.82119(4) 0.32618(10) 0.0252(3) Uani 1 1 d . . . . .
H42A H 0.2164 0.8020 0.3329 0.038 Uiso 1 1 calc GR . . . .
H42B H 0.1489 0.8477 0.2880 0.038 Uiso 1 1 calc GR . . . .
H42C H 0.0322 0.8056 0.2896 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.04844(16) 0.78704(4) 0.70718(10) 0.0244(3) Uani 1 1 d . . . . .
H44A H -0.0147 0.7603 0.6923 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.0068 0.8014 0.7678 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.1631 0.7793 0.7198 0.037 Uiso 1 1 calc GR . . . .
C38 C -0.00844(16) 0.87594(4) 0.44674(10) 0.0251(3) Uani 1 1 d . . . . .
H38 H -0.0225 0.8951 0.3900 0.030 Uiso 1 1 calc R . . . .
C35 C 0.15923(18) 0.45001(4) 0.04953(10) 0.0292(3) Uani 1 1 d . . . . .
H35A H 0.0973 0.4776 0.0507 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.1448 0.4362 -0.0178 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.2750 0.4562 0.0634 0.044 Uiso 1 1 calc GR . . . .
C34 C -0.14752(17) 0.30957(4) 0.14109(11) 0.0290(3) Uani 1 1 d . . . . .
H34A H -0.0711 0.2856 0.1289 0.044 Uiso 1 1 calc GR . . . .
H34B H -0.2111 0.3159 0.0781 0.044 Uiso 1 1 calc GR . . . .
H34C H -0.2211 0.3009 0.1947 0.044 Uiso 1 1 calc GR . . . .
C43 C -0.1411(2) 0.93508(5) 0.55552(13) 0.0408(4) Uani 1 1 d . . . . .
H43A H -0.2456 0.9317 0.5883 0.061 Uiso 1 1 calc GR . . . .
H43B H -0.1590 0.9488 0.4885 0.061 Uiso 1 1 calc GR . . . .
H43C H -0.0688 0.9537 0.5981 0.061 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 C12 1.3828(13) . ?
O1 C1 1.3830(13) . ?
C6 C1 1.4241(15) . ?
C6 C7 1.3985(16) . ?
C6 C5 1.4183(16) . ?
C12 C7 1.4239(16) . ?
C12 C11 1.3554(16) . ?
C1 C2 1.3565(16) . ?
C7 C8 1.4189(16) . ?
C8 C9 1.3644(16) . ?
C27 C13 1.4777(15) . ?
C27 C28 1.4047(16) . ?
C27 C32 1.3994(16) . ?
C9 C10 1.4221(16) . ?
C26 C25 1.4539(16) . ?
C26 C10 1.3922(16) . ?
C26 C36 1.4793(15) . ?
C20 C11 1.4554(16) . ?
C20 C25 1.4176(16) . ?
C20 C21 1.3832(16) . ?
C11 C10 1.4489(15) . ?
C13 C14 1.4543(16) . ?
C13 C3 1.3938(16) . ?
C25 C24 1.3863(16) . ?
C14 C19 1.4202(16) . ?
C14 C15 1.3882(16) . ?
C3 C2 1.4469(15) . ?
C3 C4 1.4230(16) . ?
C2 C19 1.4561(16) . ?
C28 C29 1.3895(16) . ?
C28 C33 1.5011(17) . ?
C19 C18 1.3806(16) . ?
C37 C36 1.4003(16) . ?
C37 C42 1.5001(16) . ?
C37 C38 1.3939(16) . ?
C36 C41 1.4034(16) . ?
C18 C17 1.3910(17) . ?
C4 C5 1.3647(16) . ?
C41 C40 1.3894(17) . ?
C41 C44 1.5021(17) . ?
C32 C31 1.3923(17) . ?
C32 C35 1.5038(17) . ?
C15 C16 1.3905(17) . ?
C21 C22 1.3932(17) . ?
C29 C30 1.3876(18) . ?
C30 C31 1.3860(18) . ?
C30 C34 1.5019(16) . ?
C24 C23 1.3887(17) . ?
C16 C17 1.3877(18) . ?
C23 C22 1.3878(18) . ?
C40 C39 1.3913(19) . ?
C39 C38 1.3795(18) . ?
C39 C43 1.5078(18) . ?

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
C12 O1 C1 105.26(8) . . ?
C7 C6 C1 106.19(10) . . ?
C7 C6 C5 133.74(11) . . ?
C5 C6 C1 119.96(10) . . ?
O1 C12 C7 110.97(9) . . ?
C11 C12 O1 126.24(10) . . ?
C11 C12 C7 122.74(10) . . ?
O1 C1 C6 111.10(9) . . ?
C2 C1 O1 126.17(10) . . ?
C2 C1 C6 122.68(10) . . ?
C6 C7 C12 106.42(10) . . ?
C6 C7 C8 133.77(11) . . ?
C8 C7 C12 119.68(10) . . ?
C9 C8 C7 119.37(11) . . ?
C28 C27 C13 119.04(10) . . ?
C32 C27 C13 120.94(10) . . ?
C32 C27 C28 119.97(11) . . ?
C8 C9 C10 120.35(10) . . ?
C25 C26 C36 124.07(10) . . ?
C10 C26 C25 107.78(10) . . ?
C10 C26 C36 127.98(10) . . ?
C25 C20 C11 106.52(10) . . ?
C21 C20 C11 132.63(11) . . ?
C21 C20 C25 120.83(11) . . ?
C12 C11 C20 135.54(11) . . ?
C12 C11 C10 116.74(10) . . ?
C10 C11 C20 107.72(10) . . ?
C14 C13 C27 126.48(10) . . ?
C3 C13 C27 125.50(10) . . ?
C3 C13 C14 107.91(10) . . ?
C20 C25 C26 109.21(10) . . ?
C24 C25 C26 130.70(11) . . ?
C24 C25 C20 120.06(11) . . ?
C19 C14 C13 108.91(10) . . ?
C15 C14 C13 131.12(11) . . ?
C15 C14 C19 119.96(11) . . ?
C13 C3 C2 108.80(10) . . ?
C13 C3 C4 129.80(11) . . ?
C4 C3 C2 121.33(10) . . ?
C1 C2 C3 116.51(10) . . ?
C1 C2 C19 135.72(11) . . ?
C3 C2 C19 107.63(10) . . ?
C27 C28 C33 121.05(11) . . ?
C29 C28 C27 119.13(11) . . ?
C29 C28 C33 119.80(11) . . ?
C9 C10 C11 121.11(10) . . ?
C26 C10 C9 130.11(10) . . ?
C26 C10 C11 108.77(10) . . ?
C14 C19 C2 106.70(10) . . ?
C18 C19 C14 120.72(11) . . ?
C18 C19 C2 132.57(11) . . ?
C36 C37 C42 121.51(10) . . ?
C38 C37 C36 118.90(11) . . ?
C38 C37 C42 119.58(11) . . ?
C37 C36 C26 119.33(10) . . ?
C37 C36 C41 119.98(11) . . ?
C41 C36 C26 120.64(10) . . ?
C19 C18 C17 118.58(11) . . ?
C5 C4 C3 120.37(11) . . ?
C36 C41 C44 120.50(11) . . ?
C40 C41 C36 119.02(11) . . ?
C40 C41 C44 120.45(11) . . ?
C27 C32 C35 121.18(11) . . ?
C31 C32 C27 118.90(11) . . ?
C31 C32 C35 119.92(11) . . ?
C14 C15 C16 118.81(11) . . ?
C4 C5 C6 119.05(11) . . ?
C20 C21 C22 118.27(11) . . ?
C30 C29 C28 121.79(11) . . ?
C29 C30 C34 120.81(11) . . ?
C31 C30 C29 118.16(11) . . ?
C31 C30 C34 121.00(12) . . ?
C25 C24 C23 118.82(11) . . ?
C17 C16 C15 120.86(11) . . ?
C22 C23 C24 120.89(11) . . ?
C16 C17 C18 121.07(11) . . ?
C23 C22 C21 121.12(11) . . ?
C41 C40 C39 121.82(12) . . ?
C30 C31 C32 122.06(12) . . ?
C40 C39 C43 121.07(12) . . ?
C38 C39 C40 118.17(11) . . ?
C38 C39 C43 120.76(12) . . ?
C39 C38 C37 122.10(12) . . ?

_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.825
