# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_gql20250109_auto
_database_code_depnum_ccdc_archive 'CCDC 2417594'
loop_
_audit_author_name
_audit_author_address
'GUOHUA HOU'
;Beijing Normal University
China
;
_audit_update_record             
;
2025-01-17 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_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         'C16 H14 O2'
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1858(3)
_cell_length_b                   5.49205(11)
_cell_length_c                   18.8339(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.712(2)
_cell_angle_gamma                90
_cell_volume                     1207.22(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10468
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6760
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13010
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.898
_diffrn_reflns_theta_min         3.787
_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 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  82.00   0.50    0.05    --  104.75-125.00  60.00   92
  2  ω    -26.00  -1.00   0.50    0.05    --   46.90 -37.00 -30.00   50
  3  ω    -26.00  27.00   0.50    0.05    --   46.90 -19.00  30.00  106
  4  ω     16.00  42.00   0.50    0.05    --   46.90 -37.00 -30.00   52
  5  ω    -24.00  72.00   0.50    0.05    --   46.90 -96.00 -36.00  192
  6  ω     41.00 100.00   0.50    0.05    --  104.75 -94.00  60.00  118
  7  ω     36.00  92.00   0.50    0.05    --  104.75 -96.00 -36.00  112
  8  ω     76.00 113.00   0.50    0.05    --  104.75-125.00 -90.00   74
  9  ω     57.00 109.00   0.50    0.05    --  104.75 -94.00-150.00  104
 10  ω     41.00  66.00   0.50    0.05    --  104.75-125.00-180.00   50
 11  ω     90.00 117.00   0.50    0.05    --  104.75-125.00-180.00   54
 12  ω     36.00  65.00   0.50    0.05    --  104.75 -61.00   0.00   58
 13  ω     33.00  65.00   0.50    0.05    --  104.75 -77.00 120.00   64
 14  ω     70.00 106.00   0.50    0.05    --  104.75 -77.00 120.00   72
 15  ω     46.00  73.00   0.50    0.05    --  104.75 -61.00-120.00   54
 16  ω     48.00  73.00   0.50    0.05    --  104.75 -61.00-150.00   50
 17  ω    132.00 170.00   0.50    0.05    --  104.75  15.00-180.00   76
 18  ω    113.00 168.00   0.50    0.05    --  104.75  45.00 -90.00  110
 19  ω    131.00 156.00   0.50    0.05    --  104.75  96.00  72.00   50
 20  ω     95.00 165.00   0.50    0.05    --  104.75  30.00 150.00  140
 21  ω    -22.00  13.00   0.50    0.05    --  -46.90  19.00  60.00   70
 22  ω    -68.00 -32.00   0.50    0.05    -- -102.00  61.00 150.00   72
 23  ω    -68.00 -34.00   0.50    0.05    -- -102.00  61.00  30.00   68
 24  ω    -68.00 -29.00   0.50    0.05    -- -102.00  61.00   0.00   78
 25  ω    -58.00 -31.00   0.50    0.05    -- -102.00  61.00 -60.00   54
 26  ω    -65.00 -32.00   0.50    0.05    -- -102.00  61.00 -90.00   66
 27  ω    -66.00 -41.00   0.50    0.05    -- -102.00  61.00-120.00   50
 28  ω    -69.00 -35.00   0.50    0.05    -- -102.00  61.00-150.00   68
 29  ω   -171.00-111.00   0.50    0.05    -- -102.00 -96.00 -36.00  120
 30  ω   -114.00 -71.00   0.50    0.05    --  -46.90-125.00  30.00   86
 31  ω   -170.00-129.00   0.50    0.05    -- -102.00 -61.00 -90.00   82
 32  ω   -117.00 -92.00   0.50    0.05    -- -102.00 -45.00-120.00   50
 33  ω   -110.00 -85.00   0.50    0.05    -- -102.00 -61.00 -90.00   50
 34  ω   -111.00 -86.00   0.50    0.05    --  -46.90-125.00-180.00   50
 35  ω   -167.00-141.00   0.50    0.05    -- -102.00 -45.00-120.00   52
 36  ω   -109.00 -62.00   0.50    0.05    -- -102.00  96.00  72.00   94
 37  ω    -61.00 -35.00   0.50    0.05    -- -102.00 125.00 120.00   52
 38  ω   -117.00 -77.00   0.50    0.05    -- -102.00 125.00 120.00   80
 39  ω    -68.00  22.00   0.50    0.05    --  -46.90  96.00  72.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0569444000
_diffrn_orient_matrix_UB_12      0.2494156000
_diffrn_orient_matrix_UB_13      -0.0232830000
_diffrn_orient_matrix_UB_21      0.1045065000
_diffrn_orient_matrix_UB_22      0.0814899000
_diffrn_orient_matrix_UB_23      -0.0244006000
_diffrn_orient_matrix_UB_31      -0.0571077000
_diffrn_orient_matrix_UB_32      -0.0994985000
_diffrn_orient_matrix_UB_33      -0.0784556000
_diffrn_oxdiff_digest_frames     
;
011acf2f341d87ff785fb88c97395a55da0310014ba
;
_diffrn_oxdiff_digest_hkl        
;
019a9cd7e70907cdcef412cffe72b9d0485e58
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                4591
_reflns_number_total             4789
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1920 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.041
_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)+(0.0664P)²+0.0990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1003
_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 Ternary CH refined with riding coordinates:
 C8(H8), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.50244(15) 0.5203(4) 0.81623(10) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.55236(18) 0.3386(4) 0.78410(10) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.5059 0.2348 0.7472 0.031 Uiso 1 1 calc R . . . .
C3 C 0.67004(19) 0.3109(4) 0.80642(11) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.7043 0.1873 0.7846 0.036 Uiso 1 1 calc R . . . .
C4 C 0.73924(17) 0.4622(5) 0.86063(12) 0.0320(5) Uani 1 1 d . . . . .
H4 H 0.8201 0.4420 0.8756 0.038 Uiso 1 1 calc R . . . .
C5 C 0.68917(17) 0.6415(4) 0.89229(11) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.7362 0.7453 0.9290 0.033 Uiso 1 1 calc R . . . .
C6 C 0.57026(16) 0.6726(4) 0.87114(10) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.51638(16) 0.8513(4) 0.90969(10) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.38752(16) 0.8218(4) 0.89259(10) 0.0209(4) Uani 1 1 d . . . . .
H8 H 0.3724 0.6788 0.9213 0.025 Uiso 1 1 calc R . . . .
C9 C 0.34011(16) 0.7638(4) 0.81067(11) 0.0235(4) Uani 1 1 d . . . . .
H9A H 0.2556 0.7510 0.7978 0.028 Uiso 1 1 calc R . . . .
H9B H 0.3589 0.8987 0.7813 0.028 Uiso 1 1 calc R . . . .
C10 C 0.33013(16) 1.0444(4) 0.91503(11) 0.0247(4) Uani 1 1 d . . . . .
H10A H 0.3681 1.0816 0.9678 0.030 Uiso 1 1 calc R . . . .
H10B H 0.3413 1.1860 0.8853 0.030 Uiso 1 1 calc R . . . .
C11 C 0.20300(16) 1.0100(4) 0.90432(10) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.12355(17) 1.1618(4) 0.85720(11) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.1493 1.2863 0.8308 0.031 Uiso 1 1 calc R . . . .
C13 C 0.00687(18) 1.1343(4) 0.84800(12) 0.0292(4) Uani 1 1 d . . . . .
H13 H -0.0464 1.2400 0.8156 0.035 Uiso 1 1 calc R . . . .
C14 C -0.03193(17) 0.9529(4) 0.88599(11) 0.0282(4) Uani 1 1 d . . . . .
H14 H -0.1116 0.9343 0.8800 0.034 Uiso 1 1 calc R . . . .
C15 C 0.04671(18) 0.7986(4) 0.93287(11) 0.0292(4) Uani 1 1 d . . . . .
H15 H 0.0207 0.6732 0.9588 0.035 Uiso 1 1 calc R . . . .
C16 C 0.16325(18) 0.8267(4) 0.94198(11) 0.0267(4) Uani 1 1 d . . . . .
H16 H 0.2164 0.7203 0.9741 0.032 Uiso 1 1 calc R . . . .
O1 O 0.38592(11) 0.5400(3) 0.79132(7) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.57147(11) 1.0009(3) 0.95298(7) 0.0276(3) Uani 1 1 d . . . . .
C17 C 0.02235(15) 0.4611(4) 0.67856(10) 0.0215(4) Uani 1 1 d . . . . .
C18 C -0.02683(17) 0.6305(4) 0.71524(11) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.0200 0.7416 0.7495 0.030 Uiso 1 1 calc R . . . .
C19 C -0.14469(17) 0.6352(4) 0.70117(11) 0.0279(4) Uani 1 1 d . . . . .
H19 H -0.1788 0.7507 0.7259 0.033 Uiso 1 1 calc R . . . .
C20 C -0.21396(16) 0.4719(4) 0.65105(11) 0.0278(4) Uani 1 1 d . . . . .
H20 H -0.2949 0.4770 0.6414 0.033 Uiso 1 1 calc R . . . .
C21 C -0.16432(16) 0.3029(4) 0.61562(11) 0.0250(4) Uani 1 1 d . . . . .
H21 H -0.2115 0.1913 0.5817 0.030 Uiso 1 1 calc R . . . .
C22 C -0.04526(15) 0.2937(4) 0.62897(10) 0.0196(4) Uani 1 1 d . . . . .
C23 C 0.00793(16) 0.1081(3) 0.59225(10) 0.0205(4) Uani 1 1 d . . . . .
C24 C 0.13857(15) 0.1002(3) 0.61765(10) 0.0200(4) Uani 1 1 d . . . . .
H24 H 0.1637 -0.0094 0.6618 0.024 Uiso 1 1 calc R . . . .
C25 C 0.18436(16) 0.3539(4) 0.64029(10) 0.0229(4) Uani 1 1 d . . . . .
H25A H 0.2688 0.3455 0.6600 0.027 Uiso 1 1 calc R . . . .
H25B H 0.1659 0.4590 0.5957 0.027 Uiso 1 1 calc R . . . .
C26 C 0.18699(15) 0.0019(4) 0.55649(10) 0.0215(4) Uani 1 1 d . . . . .
H26A H 0.1596 -0.1672 0.5446 0.026 Uiso 1 1 calc R . . . .
H26B H 0.1565 0.1012 0.5112 0.026 Uiso 1 1 calc R . . . .
C27 C 0.31652(15) 0.0035(3) 0.57699(10) 0.0205(4) Uani 1 1 d . . . . .
C28 C 0.37383(18) 0.1735(4) 0.54555(11) 0.0245(4) Uani 1 1 d . . . . .
H28 H 0.3311 0.2893 0.5111 0.029 Uiso 1 1 calc R . . . .
C29 C 0.49328(18) 0.1753(4) 0.56415(11) 0.0270(4) Uani 1 1 d . . . . .
H29 H 0.5312 0.2929 0.5426 0.032 Uiso 1 1 calc R . . . .
C30 C 0.55642(16) 0.0071(4) 0.61366(10) 0.0242(4) Uani 1 1 d . . . . .
H30 H 0.6377 0.0078 0.6259 0.029 Uiso 1 1 calc R . . . .
C31 C 0.50097(17) -0.1628(4) 0.64545(11) 0.0241(4) Uani 1 1 d . . . . .
H31 H 0.5442 -0.2787 0.6797 0.029 Uiso 1 1 calc R . . . .
C32 C 0.38192(16) -0.1636(4) 0.62726(10) 0.0219(4) Uani 1 1 d . . . . .
H32 H 0.3446 -0.2803 0.6495 0.026 Uiso 1 1 calc R . . . .
O3 O 0.13912(11) 0.4645(3) 0.69509(7) 0.0245(3) Uani 1 1 d . . . . .
O4 O -0.04880(11) -0.0310(3) 0.54592(7) 0.0266(3) Uani 1 1 d . . . . .


_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 1.394(3) . ?
C1 C6 1.400(3) . ?
C1 O1 1.366(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.482(3) . ?
C7 C8 1.518(2) . ?
C7 O2 1.215(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.518(3) . ?
C8 C10 1.527(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 O1 1.439(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(3) . ?
C11 C12 1.388(3) . ?
C11 C16 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.398(3) . ?
C17 O3 1.366(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(2) . ?
C22 C23 1.482(3) . ?
C23 C24 1.525(2) . ?
C23 O4 1.215(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.516(3) . ?
C24 C26 1.535(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O3 1.437(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(2) . ?
C27 C28 1.396(3) . ?
C27 C32 1.393(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 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
C2 C1 C6 120.64(17) . . ?
O1 C1 C2 116.61(16) . . ?
O1 C1 C6 122.75(17) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.40(19) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.84(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.44(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.95(19) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 120.46(17) . . ?
C5 C6 C1 118.73(18) . . ?
C5 C6 C7 120.68(17) . . ?
C6 C7 C8 113.74(16) . . ?
O2 C7 C6 122.66(17) . . ?
O2 C7 C8 123.54(17) . . ?
C7 C8 H8 108.0 . . ?
C7 C8 C10 112.58(16) . . ?
C9 C8 C7 107.82(15) . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C10 112.25(15) . . ?
C10 C8 H8 108.0 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O1 C9 C8 112.00(15) . . ?
O1 C9 H9A 109.2 . . ?
O1 C9 H9B 109.2 . . ?
C8 C10 H10A 108.9 . . ?
C8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C8 113.29(16) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C12 C11 C10 120.57(18) . . ?
C12 C11 C16 118.55(18) . . ?
C16 C11 C10 120.87(17) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.99(19) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.13(19) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.41(19) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.61(18) . . ?
C15 C16 H16 119.7 . . ?
C1 O1 C9 114.92(14) . . ?
C18 C17 C22 121.05(17) . . ?
O3 C17 C18 116.50(16) . . ?
O3 C17 C22 122.44(17) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.23(18) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.65(19) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.67(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.87(18) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 118.52(17) . . ?
C17 C22 C23 120.77(16) . . ?
C21 C22 C23 120.71(16) . . ?
C22 C23 C24 115.47(15) . . ?
O4 C23 C22 122.20(17) . . ?
O4 C23 C24 122.31(17) . . ?
C23 C24 H24 108.6 . . ?
C23 C24 C26 111.48(14) . . ?
C25 C24 C23 109.20(15) . . ?
C25 C24 H24 108.6 . . ?
C25 C24 C26 110.17(16) . . ?
C26 C24 H24 108.6 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O3 C25 C24 113.85(16) . . ?
O3 C25 H25A 108.8 . . ?
O3 C25 H25B 108.8 . . ?
C24 C26 H26A 108.8 . . ?
C24 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C24 113.84(14) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C28 C27 C26 120.54(17) . . ?
C32 C27 C26 121.36(17) . . ?
C32 C27 C28 118.10(17) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.74(18) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.23(18) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.80(17) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.97(18) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.15(18) . . ?
C31 C32 H32 119.4 . . ?
C17 O3 C25 114.83(13) . . ?

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 0.0(3) . . . . ?
C1 C6 C7 C8 9.1(2) . . . . ?
C1 C6 C7 O2 -173.52(18) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C2 C1 C6 C7 -174.73(17) . . . . ?
C2 C1 O1 C9 -164.59(17) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 174.8(2) . . . . ?
C5 C6 C7 C8 -166.58(17) . . . . ?
C5 C6 C7 O2 10.8(3) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 O1 C9 15.4(2) . . . . ?
C6 C7 C8 C9 -40.0(2) . . . . ?
C6 C7 C8 C10 -164.35(16) . . . . ?
C7 C8 C9 O1 61.4(2) . . . . ?
C7 C8 C10 C11 -175.18(15) . . . . ?
C8 C9 O1 C1 -49.6(2) . . . . ?
C8 C10 C11 C12 -119.8(2) . . . . ?
C8 C10 C11 C16 60.7(2) . . . . ?
C9 C8 C10 C11 62.9(2) . . . . ?
C10 C8 C9 O1 -174.05(16) . . . . ?
C10 C11 C12 C13 -178.87(18) . . . . ?
C10 C11 C16 C15 178.95(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C11 C16 C15 -0.5(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
O1 C1 C2 C3 179.38(18) . . . . ?
O1 C1 C6 C5 -178.96(18) . . . . ?
O1 C1 C6 C7 5.3(3) . . . . ?
O2 C7 C8 C9 142.62(19) . . . . ?
O2 C7 C8 C10 18.3(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C17 C22 C23 C24 5.2(2) . . . . ?
C17 C22 C23 O4 -175.91(18) . . . . ?
C18 C17 C22 C21 1.3(3) . . . . ?
C18 C17 C22 C23 -177.73(17) . . . . ?
C18 C17 O3 C25 -159.29(18) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C17 -0.5(3) . . . . ?
C20 C21 C22 C23 178.47(19) . . . . ?
C21 C22 C23 C24 -173.76(16) . . . . ?
C21 C22 C23 O4 5.1(3) . . . . ?
C22 C17 C18 C19 -1.1(3) . . . . ?
C22 C17 O3 C25 22.2(3) . . . . ?
C22 C23 C24 C25 -31.1(2) . . . . ?
C22 C23 C24 C26 -153.04(16) . . . . ?
C23 C24 C25 O3 54.55(19) . . . . ?
C23 C24 C26 C27 176.68(15) . . . . ?
C24 C25 O3 C17 -51.1(2) . . . . ?
C24 C26 C27 C28 -106.6(2) . . . . ?
C24 C26 C27 C32 73.6(2) . . . . ?
C25 C24 C26 C27 55.3(2) . . . . ?
C26 C24 C25 O3 177.30(14) . . . . ?
C26 C27 C28 C29 -179.85(17) . . . . ?
C26 C27 C32 C31 179.44(16) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C27 C32 C31 -0.4(3) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C27 0.3(3) . . . . ?
C32 C27 C28 C29 0.0(3) . . . . ?
O3 C17 C18 C19 -179.64(18) . . . . ?
O3 C17 C22 C21 179.70(17) . . . . ?
O3 C17 C22 C23 0.7(3) . . . . ?
O4 C23 C24 C25 150.07(18) . . . . ?
O4 C23 C24 C26 28.1(2) . . . . ?

_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 1.639
_oxdiff_exptl_absorpt_empirical_full_min 0.648
