# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2236009'
loop_
_audit_author_name
_audit_author_address
'Ziyang Gan'
;Fuzhou University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2022-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H16 O'
_chemical_formula_sum            'C27 H16 O'
_chemical_formula_weight         356.40
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6312(6)
_cell_length_b                   9.8993(8)
_cell_length_c                   10.4806(6)
_cell_angle_alpha                91.871(6)
_cell_angle_beta                 112.284(6)
_cell_angle_gamma                101.558(6)
_cell_volume                     899.34(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0000
_cell_measurement_theta_min      2.4940
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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    -43.00  76.00   0.50    5.00    --  -10.90  36.00-111.00  238
  2  ω    -99.00 -48.00   0.50    5.00    --  -10.90  36.00-111.00  102
  3  ω    -19.00   6.00   0.50    5.00    --    5.00  36.00-111.00   50
  4  ω    -73.00 -47.00   0.50    5.00    --  -10.90  55.00   0.00   52
  5  ω      6.00  32.00   0.50    5.00    --  -10.90  55.00   0.00   52
  6  ω     43.00  76.00   0.50    5.00    --  -10.90  55.00   0.00   66
  7  ω   -100.00  79.00   0.50    5.00    --  -10.90  55.00-150.00  358
  8  ω    -87.00 -48.00   0.50    5.00    --  -10.90  55.00 -60.00   78
  9  ω    -13.00  73.00   0.50    5.00    --  -10.90  55.00 120.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038589000
_diffrn_orient_matrix_UB_12      0.0603462000
_diffrn_orient_matrix_UB_13      0.0407562000
_diffrn_orient_matrix_UB_21      -0.0796652000
_diffrn_orient_matrix_UB_22      -0.0225806000
_diffrn_orient_matrix_UB_23      -0.0142678000
_diffrn_orient_matrix_UB_31      0.0180868000
_diffrn_orient_matrix_UB_32      -0.0357082000
_diffrn_orient_matrix_UB_33      0.0596885000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2229
_reflns_number_total             3166
_reflns_odcompleteness_completeness 99.65
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.050
_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)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1289
_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:
 C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_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
O001 O 0.67757(13) 0.89901(12) 0.06193(11) 0.0695(4) Uani 1 1 d . . . . .
C002 C 0.26844(16) 0.30085(15) 0.26527(15) 0.0456(4) Uani 1 1 d . . . . .
C003 C 0.39684(16) 0.39593(15) 0.24274(14) 0.0455(4) Uani 1 1 d . . . . .
C004 C 0.47902(16) 0.60429(15) 0.15053(14) 0.0450(4) Uani 1 1 d . . . . .
C005 C 0.58792(16) 0.25832(15) 0.37304(15) 0.0469(4) Uani 1 1 d . . . . .
C006 C 0.63078(16) 0.58399(16) 0.20165(14) 0.0472(4) Uani 1 1 d . . . . .
C007 C 0.35916(16) 0.51406(15) 0.16740(14) 0.0450(4) Uani 1 1 d . . . . .
C008 C 0.66892(17) 0.47183(16) 0.27112(15) 0.0486(4) Uani 1 1 d . . . . .
C009 C 0.73046(17) 0.69167(16) 0.17526(15) 0.0521(4) Uani 1 1 d . . . . .
C00A C 0.47212(17) 0.72630(16) 0.08750(14) 0.0497(4) Uani 1 1 d . . . . .
C00B C 0.16792(18) 0.19386(17) 0.16524(16) 0.0595(5) Uani 1 1 d . . . . .
H00B H 0.184845 0.176080 0.085297 0.071 Uiso 1 1 calc R U . . .
C00C C 0.21633(17) 0.55278(16) 0.11038(15) 0.0543(4) Uani 1 1 d . . . . .
H00C H 0.129124 0.497826 0.116428 0.065 Uiso 1 1 calc R U . . .
C00D C 0.63370(18) 0.79003(17) 0.10065(15) 0.0524(4) Uani 1 1 d . . . . .
C00E C 0.54513(16) 0.37614(15) 0.29205(14) 0.0464(4) Uani 1 1 d . . . . .
C00F C 0.04319(19) 0.11303(19) 0.18155(19) 0.0688(5) Uani 1 1 d . . . . .
H00F H -0.023285 0.041952 0.112357 0.083 Uiso 1 1 calc R U . . .
C00G C 0.82669(18) 0.47046(18) 0.31652(17) 0.0585(4) Uani 1 1 d . . . . .
H00G H 0.862580 0.398443 0.363757 0.070 Uiso 1 1 calc R U . . .
C00H C 0.20585(18) 0.67167(17) 0.04586(16) 0.0604(5) Uani 1 1 d . . . . .
H00H H 0.110021 0.693697 0.008434 0.072 Uiso 1 1 calc R U . . .
C00I C 0.33207(19) 0.76155(18) 0.03348(16) 0.0585(4) Uani 1 1 d . . . . .
H00I H 0.321040 0.841666 -0.009599 0.070 Uiso 1 1 calc R U . . .
C00J C 0.0160(2) 0.13586(19) 0.2977(2) 0.0688(5) Uani 1 1 d . . . . .
H00J H -0.068896 0.081305 0.308010 0.083 Uiso 1 1 calc R U . . .
C00K C 0.68891(19) 0.04939(19) 0.5288(2) 0.0676(5) Uani 1 1 d . . . . .
H00K H 0.722821 -0.020787 0.580572 0.081 Uiso 1 1 calc R U . . .
C00L C 0.92783(19) 0.57511(19) 0.29131(18) 0.0651(5) Uani 1 1 d . . . . .
H00L H 1.030837 0.570813 0.322329 0.078 Uiso 1 1 calc R U . . .
C00M C 0.88347(19) 0.68821(19) 0.22107(17) 0.0628(5) Uani 1 1 d . . . . .
H00M H 0.954732 0.757575 0.206330 0.075 Uiso 1 1 calc R U . . .
C00N C 0.2401(2) 0.32189(18) 0.38346(18) 0.0657(5) Uani 1 1 d . . . . .
H00N H 0.306428 0.392335 0.453411 0.079 Uiso 1 1 calc R U . . .
C00O C 0.6017(2) 0.13969(18) 0.31134(18) 0.0660(5) Uani 1 1 d . . . . .
H00O H 0.576723 0.128897 0.216167 0.079 Uiso 1 1 calc R U . . .
C00P C 0.6255(2) 0.26973(18) 0.51409(17) 0.0639(5) Uani 1 1 d . . . . .
H00P H 0.617026 0.349002 0.558021 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.6755(2) 0.1657(2) 0.59164(18) 0.0728(5) Uani 1 1 d . . . . .
H00Q H 0.699968 0.175249 0.686751 0.087 Uiso 1 1 calc R U . . .
C00R C 0.1150(2) 0.2401(2) 0.3992(2) 0.0728(5) Uani 1 1 d . . . . .
H00R H 0.097938 0.256014 0.479446 0.087 Uiso 1 1 calc R U . . .
C00S C 0.6523(2) 0.0367(2) 0.3896(2) 0.0756(5) Uani 1 1 d . . . . .
H00S H 0.661516 -0.042720 0.346559 0.091 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
O001 C00D 1.2177(17) . ?
C002 C003 1.497(2) . ?
C002 C00B 1.380(2) . ?
C002 C00N 1.384(2) . ?
C003 C007 1.461(2) . ?
C003 C00E 1.380(2) . ?
C004 C006 1.412(2) . ?
C004 C007 1.383(2) . ?
C004 C00A 1.397(2) . ?
C005 C00E 1.498(2) . ?
C005 C00O 1.376(2) . ?
C005 C00P 1.377(2) . ?
C006 C008 1.383(2) . ?
C006 C009 1.395(2) . ?
C007 C00C 1.414(2) . ?
C008 C00E 1.458(2) . ?
C008 C00G 1.413(2) . ?
C009 C00D 1.513(2) . ?
C009 C00M 1.374(2) . ?
C00A C00D 1.509(2) . ?
C00A C00I 1.373(2) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.376(2) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.379(2) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.360(2) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.379(2) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.407(2) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00R 1.368(3) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.361(3) . ?
C00K C00S 1.359(2) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.409(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00R 1.379(2) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.379(2) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.382(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 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
C00B C002 C003 121.28(14) . . ?
C00B C002 C00N 117.31(15) . . ?
C00N C002 C003 121.30(14) . . ?
C007 C003 C002 116.85(12) . . ?
C00E C003 C002 122.41(13) . . ?
C00E C003 C007 120.72(13) . . ?
C007 C004 C006 122.33(14) . . ?
C007 C004 C00A 126.98(14) . . ?
C00A C004 C006 110.66(13) . . ?
C00O C005 C00E 121.28(13) . . ?
C00O C005 C00P 117.85(14) . . ?
C00P C005 C00E 120.71(14) . . ?
C008 C006 C004 122.05(14) . . ?
C008 C006 C009 126.95(14) . . ?
C009 C006 C004 110.98(14) . . ?
C004 C007 C003 116.78(13) . . ?
C004 C007 C00C 113.94(13) . . ?
C00C C007 C003 129.27(13) . . ?
C006 C008 C00E 116.74(13) . . ?
C006 C008 C00G 113.87(14) . . ?
C00G C008 C00E 129.34(14) . . ?
C006 C009 C00D 106.36(13) . . ?
C00M C009 C006 118.01(15) . . ?
C00M C009 C00D 135.61(15) . . ?
C004 C00A C00D 106.56(13) . . ?
C00I C00A C004 117.80(14) . . ?
C00I C00A C00D 135.63(14) . . ?
C002 C00B H00B 119.4 . . ?
C00F C00B C002 121.25(16) . . ?
C00F C00B H00B 119.4 . . ?
C007 C00C H00C 119.9 . . ?
C00H C00C C007 120.25(14) . . ?
C00H C00C H00C 119.9 . . ?
O001 C00D C009 127.26(15) . . ?
O001 C00D C00A 127.29(15) . . ?
C00A C00D C009 105.44(12) . . ?
C003 C00E C005 121.84(13) . . ?
C003 C00E C008 121.37(13) . . ?
C008 C00E C005 116.76(13) . . ?
C00B C00F H00F 119.6 . . ?
C00J C00F C00B 120.76(17) . . ?
C00J C00F H00F 119.6 . . ?
C008 C00G H00G 119.8 . . ?
C00L C00G C008 120.48(15) . . ?
C00L C00G H00G 119.8 . . ?
C00C C00H H00H 118.2 . . ?
C00C C00H C00I 123.65(14) . . ?
C00I C00H H00H 118.2 . . ?
C00A C00I C00H 117.37(14) . . ?
C00A C00I H00I 121.3 . . ?
C00H C00I H00I 121.3 . . ?
C00F C00J H00J 120.4 . . ?
C00F C00J C00R 119.13(17) . . ?
C00R C00J H00J 120.4 . . ?
C00Q C00K H00K 120.3 . . ?
C00S C00K H00K 120.3 . . ?
C00S C00K C00Q 119.38(17) . . ?
C00G C00L H00L 118.3 . . ?
C00G C00L C00M 123.50(15) . . ?
C00M C00L H00L 118.3 . . ?
C009 C00M C00L 117.17(15) . . ?
C009 C00M H00M 121.4 . . ?
C00L C00M H00M 121.4 . . ?
C002 C00N H00N 119.4 . . ?
C00R C00N C002 121.10(17) . . ?
C00R C00N H00N 119.4 . . ?
C005 C00O H00O 119.8 . . ?
C005 C00O C00S 120.45(16) . . ?
C00S C00O H00O 119.8 . . ?
C005 C00P H00P 119.3 . . ?
C005 C00P C00Q 121.30(16) . . ?
C00Q C00P H00P 119.3 . . ?
C00K C00Q C00P 119.97(17) . . ?
C00K C00Q H00Q 120.0 . . ?
C00P C00Q H00Q 120.0 . . ?
C00J C00R C00N 120.45(17) . . ?
C00J C00R H00R 119.8 . . ?
C00N C00R H00R 119.8 . . ?
C00K C00S C00O 121.04(17) . . ?
C00K C00S H00S 119.5 . . ?
C00O C00S H00S 119.5 . . ?

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
C002 C003 C007 C004 178.01(12) . . . . ?
C002 C003 C007 C00C -0.5(2) . . . . ?
C002 C003 C00E C005 -0.6(2) . . . . ?
C002 C003 C00E C008 -178.76(12) . . . . ?
C002 C00B C00F C00J -0.4(3) . . . . ?
C002 C00N C00R C00J 0.0(3) . . . . ?
C003 C002 C00B C00F -175.09(15) . . . . ?
C003 C002 C00N C00R 175.29(15) . . . . ?
C003 C007 C00C C00H 178.12(14) . . . . ?
C004 C006 C008 C00E -1.3(2) . . . . ?
C004 C006 C008 C00G -178.94(13) . . . . ?
C004 C006 C009 C00D 0.11(16) . . . . ?
C004 C006 C009 C00M 178.86(13) . . . . ?
C004 C007 C00C C00H -0.4(2) . . . . ?
C004 C00A C00D O001 -178.07(15) . . . . ?
C004 C00A C00D C009 0.58(15) . . . . ?
C004 C00A C00I C00H 0.0(2) . . . . ?
C005 C00O C00S C00K 0.3(3) . . . . ?
C005 C00P C00Q C00K 0.2(3) . . . . ?
C006 C004 C007 C003 0.7(2) . . . . ?
C006 C004 C007 C00C 179.36(12) . . . . ?
C006 C004 C00A C00D -0.53(16) . . . . ?
C006 C004 C00A C00I -179.39(13) . . . . ?
C006 C008 C00E C003 1.0(2) . . . . ?
C006 C008 C00E C005 -177.24(12) . . . . ?
C006 C008 C00G C00L 0.4(2) . . . . ?
C006 C009 C00D O001 178.23(15) . . . . ?
C006 C009 C00D C00A -0.42(14) . . . . ?
C006 C009 C00M C00L 0.2(2) . . . . ?
C007 C003 C00E C005 178.23(12) . . . . ?
C007 C003 C00E C008 0.1(2) . . . . ?
C007 C004 C006 C008 0.5(2) . . . . ?
C007 C004 C006 C009 -177.98(13) . . . . ?
C007 C004 C00A C00D 177.62(14) . . . . ?
C007 C004 C00A C00I -1.2(2) . . . . ?
C007 C00C C00H C00I -0.8(3) . . . . ?
C008 C006 C009 C00D -178.22(14) . . . . ?
C008 C006 C009 C00M 0.5(2) . . . . ?
C008 C00G C00L C00M 0.2(3) . . . . ?
C009 C006 C008 C00E 176.90(13) . . . . ?
C009 C006 C008 C00G -0.8(2) . . . . ?
C00A C004 C006 C008 178.70(13) . . . . ?
C00A C004 C006 C009 0.28(17) . . . . ?
C00A C004 C007 C003 -177.29(13) . . . . ?
C00A C004 C007 C00C 1.4(2) . . . . ?
C00B C002 C003 C007 84.70(17) . . . . ?
C00B C002 C003 C00E -96.40(18) . . . . ?
C00B C002 C00N C00R -0.9(3) . . . . ?
C00B C00F C00J C00R -0.4(3) . . . . ?
C00C C00H C00I C00A 0.9(2) . . . . ?
C00D C009 C00M C00L 178.43(15) . . . . ?
C00D C00A C00I C00H -178.43(15) . . . . ?
C00E C003 C007 C004 -0.9(2) . . . . ?
C00E C003 C007 C00C -179.37(14) . . . . ?
C00E C005 C00O C00S 175.15(16) . . . . ?
C00E C005 C00P C00Q -175.44(15) . . . . ?
C00E C008 C00G C00L -176.94(15) . . . . ?
C00F C00J C00R C00N 0.6(3) . . . . ?
C00G C008 C00E C003 178.25(15) . . . . ?
C00G C008 C00E C005 0.0(2) . . . . ?
C00G C00L C00M C009 -0.5(3) . . . . ?
C00I C00A C00D O001 0.5(3) . . . . ?
C00I C00A C00D C009 179.14(17) . . . . ?
C00M C009 C00D O001 -0.2(3) . . . . ?
C00M C009 C00D C00A -178.84(17) . . . . ?
C00N C002 C003 C007 -91.30(17) . . . . ?
C00N C002 C003 C00E 87.60(19) . . . . ?
C00N C002 C00B C00F 1.1(2) . . . . ?
C00O C005 C00E C003 100.30(18) . . . . ?
C00O C005 C00E C008 -81.47(18) . . . . ?
C00O C005 C00P C00Q 0.0(3) . . . . ?
C00P C005 C00E C003 -84.39(19) . . . . ?
C00P C005 C00E C008 93.83(18) . . . . ?
C00P C005 C00O C00S -0.3(3) . . . . ?
C00Q C00K C00S C00O -0.1(3) . . . . ?
C00S C00K C00Q C00P -0.2(3) . . . . ?

_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 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.936
