# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_2953
_database_code_depnum_ccdc_archive 'CCDC 2161972'
loop_
_audit_author_name
_audit_author_address
'Wei-Peng Chen'
;FIST
China
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22'
_chemical_formula_sum            'C29 H22'
_chemical_formula_weight         370.46
_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 0.0033 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'

_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                   6.4484(6)
_cell_length_b                   8.2320(7)
_cell_length_c                   38.408(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.823(8)
_cell_angle_gamma                90
_cell_volume                     2037.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.5670
_cell_measurement_theta_min      2.5230
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            8909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_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    -11.00  32.00   1.00    3.50    --  -11.27-110.00 161.00   43
  2  ω    -54.00  41.00   1.00    3.50    --   11.90 -77.00 -60.00   95
  3  ω    -12.00  53.00   1.00    3.50    --   11.90 -19.00 -60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202219000
_diffrn_orient_matrix_UB_12      -0.0423796000
_diffrn_orient_matrix_UB_13      -0.0158124000
_diffrn_orient_matrix_UB_21      -0.0194074000
_diffrn_orient_matrix_UB_22      0.0748586000
_diffrn_orient_matrix_UB_23      -0.0087121000
_diffrn_orient_matrix_UB_31      0.1063324000
_diffrn_orient_matrix_UB_32      0.0056216000
_diffrn_orient_matrix_UB_33      -0.0039616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2636
_reflns_number_total             3589
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.184
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0087(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.035
_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)+(0.0424P)²+0.6779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_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
C1 C 0.2233(3) 0.4460(3) 0.75297(5) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.0251(3) 0.3797(3) 0.74977(6) 0.0319(5) Uani 1 1 d . . . . .
H2 H -0.020116 0.335501 0.728576 0.038 Uiso 1 1 calc R U . . .
C3 C -0.1053(3) 0.3785(3) 0.77754(6) 0.0356(6) Uani 1 1 d . . . . .
H3 H -0.237177 0.333647 0.774843 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0423(3) 0.4428(3) 0.80911(6) 0.0351(6) Uani 1 1 d . . . . .
H4 H -0.130982 0.442136 0.827740 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1535(3) 0.5082(3) 0.81286(6) 0.0361(6) Uani 1 1 d . . . . .
H5 H 0.197412 0.552207 0.834139 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2852(3) 0.5088(3) 0.78519(5) 0.0320(5) Uani 1 1 d . . . . .
H6 H 0.417817 0.552108 0.788206 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3641(3) 0.4494(3) 0.72318(5) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.3465(3) 0.3393(3) 0.69580(5) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.243852 0.259953 0.696041 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4784(3) 0.3455(3) 0.66832(5) 0.0260(5) Uani 1 1 d . . . . .
H9 H 0.462442 0.270234 0.650377 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6343(3) 0.4611(3) 0.66668(5) 0.0238(5) Uani 1 1 d . . . . .
C11 C 0.6509(3) 0.5727(3) 0.69367(5) 0.0277(5) Uani 1 1 d . . . . .
H11 H 0.751997 0.653166 0.693088 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5202(3) 0.5666(3) 0.72131(5) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.536184 0.642273 0.739172 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7768(3) 0.4685(3) 0.63702(5) 0.0249(5) Uani 1 1 d . . . . .
C14 C 0.9695(3) 0.5294(3) 0.64020(5) 0.0286(5) Uani 1 1 d . . . . .
H14 H 1.017245 0.556788 0.662529 0.034 Uiso 1 1 calc R U . . .
C15 C 1.1141(3) 0.5572(3) 0.61128(5) 0.0303(5) Uani 1 1 d . . . . .
H15A H 1.055303 0.511556 0.589878 0.036 Uiso 1 1 calc R U . . .
H15B H 1.244859 0.502885 0.616520 0.036 Uiso 1 1 calc R U . . .
C16 C 1.1518(3) 0.7370(3) 0.60643(5) 0.0262(5) Uani 1 1 d . . . . .
C17 C 0.9880(3) 0.8392(3) 0.59748(5) 0.0345(6) Uani 1 1 d . . . . .
H17 H 0.855678 0.796030 0.594056 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0179(4) 1.0037(3) 0.59356(6) 0.0418(6) Uani 1 1 d . . . . .
H18 H 0.906045 1.070431 0.587574 0.050 Uiso 1 1 calc R U . . .
C19 C 1.2130(4) 1.0698(3) 0.59849(6) 0.0415(6) Uani 1 1 d . . . . .
H19 H 1.233346 1.180850 0.595791 0.050 Uiso 1 1 calc R U . . .
C20 C 1.3770(3) 0.9704(3) 0.60741(6) 0.0382(6) Uani 1 1 d . . . . .
H20 H 1.509040 1.014238 0.610760 0.046 Uiso 1 1 calc R U . . .
C21 C 1.3466(3) 0.8045(3) 0.61145(5) 0.0316(5) Uani 1 1 d . . . . .
H21 H 1.458543 0.738104 0.617604 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6993(3) 0.4104(3) 0.60378(5) 0.0273(5) Uani 1 1 d . . . . .
C23 C 0.6390(3) 0.3672(3) 0.57535(6) 0.0297(5) Uani 1 1 d . . . . .
C24 C 0.5742(3) 0.3151(3) 0.54114(5) 0.0304(5) Uani 1 1 d . . . . .
C25 C 0.7122(3) 0.2359(3) 0.51990(6) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.847424 0.216358 0.527946 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6500(4) 0.1864(3) 0.48710(6) 0.0493(7) Uani 1 1 d . . . . .
H26 H 0.743243 0.133424 0.473025 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4508(4) 0.2148(4) 0.47497(6) 0.0510(7) Uani 1 1 d . . . . .
H27 H 0.409069 0.180324 0.452778 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3132(4) 0.2939(4) 0.49553(6) 0.0495(7) Uani 1 1 d . . . . .
H28 H 0.178321 0.313120 0.487235 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3739(3) 0.3449(3) 0.52835(6) 0.0404(6) Uani 1 1 d . . . . .
H29 H 0.280386 0.399695 0.542084 0.048 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
C1 C2 1.391(3) . ?
C1 C6 1.388(3) . ?
C1 C7 1.483(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(3) . ?
C7 C12 1.398(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C10 C11 1.387(3) . ?
C10 C13 1.487(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.342(3) . ?
C13 C22 1.438(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.491(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.512(3) . ?
C16 C17 1.385(3) . ?
C16 C21 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.201(3) . ?
C23 C24 1.432(3) . ?
C24 C25 1.388(3) . ?
C24 C29 1.389(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 121.48(18) . . ?
C6 C1 C2 117.54(19) . . ?
C6 C1 C7 120.98(18) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 122.29(18) . . ?
C8 C7 C12 116.92(18) . . ?
C12 C7 C1 120.78(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.19(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.77(19) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C13 121.94(18) . . ?
C11 C10 C9 117.34(18) . . ?
C11 C10 C13 120.71(18) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.61(19) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C10 122.58(17) . . ?
C14 C13 C22 119.97(18) . . ?
C22 C13 C10 117.43(17) . . ?
C13 C14 H14 116.9 . . ?
C13 C14 C15 126.11(19) . . ?
C15 C14 H14 116.9 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.44(17) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17 C16 C15 120.06(19) . . ?
C21 C16 C15 121.68(19) . . ?
C21 C16 C17 118.2(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.7(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C13 177.2(2) . . ?
C22 C23 C24 178.1(2) . . ?
C25 C24 C23 120.42(19) . . ?
C25 C24 C29 118.8(2) . . ?
C29 C24 C23 120.8(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(2) . . ?
C28 C29 H29 119.8 . . ?

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
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C7 C8 C9 179.58(18) . . . . ?
C1 C7 C12 C11 -179.25(19) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C7 C8 -24.9(3) . . . . ?
C2 C1 C7 C12 154.2(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C1 C7 C8 154.9(2) . . . . ?
C6 C1 C7 C12 -26.0(3) . . . . ?
C7 C1 C2 C3 -179.4(2) . . . . ?
C7 C1 C6 C5 179.0(2) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C8 C9 C10 C13 -179.91(18) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C9 C10 C13 C14 -153.1(2) . . . . ?
C9 C10 C13 C22 28.3(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C10 C13 C14 C15 -173.2(2) . . . . ?
C11 C10 C13 C14 28.0(3) . . . . ?
C11 C10 C13 C22 -150.6(2) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C13 C10 C11 C12 -179.74(18) . . . . ?
C13 C14 C15 C16 113.4(2) . . . . ?
C14 C15 C16 C17 -61.5(2) . . . . ?
C14 C15 C16 C21 117.0(2) . . . . ?
C15 C16 C17 C18 178.8(2) . . . . ?
C15 C16 C21 C20 -178.93(19) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C22 C13 C14 C15 5.4(3) . . . . ?
C23 C24 C25 C26 -179.9(2) . . . . ?
C23 C24 C29 C28 -179.8(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C24 C29 C28 1.2(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C24 -0.8(4) . . . . ?
C29 C24 C25 C26 -0.9(4) . . . . ?

_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.459
