# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1347
_database_code_depnum_ccdc_archive 'CCDC 2067276'
loop_
_audit_author_name
_audit_author_address
'dan zhao'
;ECNU
China
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-09-10 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 O2'
_chemical_formula_sum            'C16 H16 O2'
_chemical_formula_weight         240.29
_chemical_absolute_configuration ?
_chemical_melting_point          400
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.80664(11)
_cell_length_b                   12.67126(8)
_cell_length_c                   6.02846(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1283.829(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21550
_cell_measurement_temperature    100.1(4)
_cell_measurement_theta_max      74.0490
_cell_measurement_theta_min      4.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            26347
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.050
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         5.264
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  88.00   1.00    1.00    --    0.00  38.00 -30.00   46
  2  ω      0.00  26.00   1.00    1.00    --    0.00  38.00 120.00   26
  3  ω    -26.00  -1.00   1.00    1.00    --    0.00  77.00 150.00   25
  4  ω     64.00  89.00   1.00    1.00    --    0.00  77.00 -90.00   25
  5  ω    -18.00  37.00   1.00    1.00    --    0.00  38.00 -30.00   55
  6  ω     -6.00  22.00   1.00    1.00    --    0.00  77.00 -90.00   28
  7  ω     13.00  79.00   1.00    1.00    --    0.00  77.00 150.00   66
  8  ω     31.00  84.00   1.00    1.00    --    0.00  38.00 120.00   53
  9  ω     54.00  80.00   1.00    1.00    --    0.00  38.00-120.00   26
 10  ω    -16.00  39.00   1.00    1.00    --    0.00  38.00-120.00   55
 11  ω    -19.00  87.00   1.00    1.00    --    0.00  38.00  60.00  106
 12  ω     63.00  94.00   1.00    1.00    --   95.80  81.00 133.08   31
 13  ω     71.00 115.00   1.00    1.00    --   95.80  59.00  13.80   44
 14  ω     65.00 185.00   1.00    1.00    --   95.80  82.00 159.44  120
 15  ω    160.00 185.00   1.00    1.00    --   95.80  65.00  72.37   25
 16  ω     69.00 118.00   1.00    1.00    --   95.80  65.00  72.37   49
 17  ω     73.00 185.00   1.00    1.00    --   95.80  53.00  55.74  112
 18  ω     74.00 100.00   1.00    1.00    --   95.80  50.00 131.41   26
 19  ω    114.00 156.00   1.00    1.00    --   95.80  82.00-180.00   42
 20  ω    109.00 185.00   1.00    1.00    --   95.80  82.00 -51.42   76
 21  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-180.00   26
 22  ω    159.00 185.00   1.00    1.00    --   95.80  82.00-180.00   26
 23  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 24  ω     75.00 110.00   1.00    1.00    --   95.80  45.00 -90.00   35
 25  ω     41.00 128.00   1.00    1.00    --   95.80 -82.00-180.00   87
 26  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 27  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 150.00   26
 28  ω    143.00 169.00   1.00    1.00    --   95.80  45.00   0.00   26
 29  ω      7.00  62.00   1.00    1.00    --   95.80 -82.00   0.00   55
 30  ω     83.00 128.00   1.00    1.00    --   95.80 -82.00   0.00   45
 31  ω      6.00 106.00   1.00    1.00    --   95.80 -82.00 -90.00  100
 32  ω     63.00 102.00   1.00    1.00    --   95.80  82.00 -51.42   39
 33  ω    160.00 185.00   1.00    1.00    --   95.80  50.00 131.41   25
 34  ω    124.00 185.00   1.00    1.00    --   95.80  77.00 -30.00   61
 35  ω     54.00 127.00   1.00    1.00    --   95.80 -82.00  90.00   73
 36  ω     66.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   25
 37  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 38  ω      7.00 118.00   1.00    1.00    --   95.80 -77.00 -60.00  111
 39  ω     66.00 114.00   1.00    1.00    --   95.80  77.00 150.00   48
 40  ω      6.00  48.00   1.00    1.00    --   95.80 -82.00  90.00   42
 41  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 -90.00   26
 42  ω     71.00 119.00   1.00    1.00    --   95.80  61.00 -90.00   48
 43  ω    121.00 184.00   1.00    1.00    --   95.80  61.00 -90.00   63
 44  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-180.00   26
 45  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 46  ω    125.00 183.00   1.00    1.00    --   95.80  77.00-120.00   58
 47  ω    150.00 182.00   1.00    1.00    --   95.80  59.00  13.80   32
 48  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 49  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 50  ω     72.00 118.00   1.00    1.00    --   95.80  61.00-150.00   46
 51  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 52  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 53  ω     65.00  90.00   1.00    1.00    --   95.80  82.00  90.00   25
 54  ω     65.00  91.00   1.00    1.00    --   95.80  82.00 120.00   26
 55  ω     72.00  98.00   1.00    1.00    --   95.80  61.00   0.00   26
 56  ω     76.00 111.00   1.00    1.00    --   95.80  45.00   0.00   35
 57  ω    133.00 158.00   1.00    1.00    --   95.80  61.00 -60.00   25
 58  ω     75.00 156.00   1.00    1.00    --   95.80  45.00 150.00   81
 59  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 60  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  60.00   25
 61  ω     75.00 113.00   1.00    1.00    --   95.80  45.00 120.00   38
 62  ω     72.00  98.00   1.00    1.00    --   95.80  61.00 -60.00   26
 63  ω     63.00  96.00   1.00    1.00    --   95.80  82.00   0.00   33
 64  ω    118.00 144.00   1.00    1.00    --   95.80  59.00  13.80   26
 65  ω     64.00  90.00   1.00    1.00    --   95.80  82.00-150.00   26
 66  ω    112.00 137.00   1.00    1.00    --   95.80  50.00 131.41   25
 67  ω    160.00 185.00   1.00    1.00    --   95.80  41.00-109.72   25
 68  ω     76.00 138.00   1.00    1.00    --   95.80  41.00-109.72   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159639000
_diffrn_orient_matrix_UB_12      0.1188095000
_diffrn_orient_matrix_UB_13      -0.0299794000
_diffrn_orient_matrix_UB_21      -0.0889466000
_diffrn_orient_matrix_UB_22      0.0231949000
_diffrn_orient_matrix_UB_23      0.0377357000
_diffrn_orient_matrix_UB_31      0.0153063000
_diffrn_orient_matrix_UB_32      0.0107768000
_diffrn_orient_matrix_UB_33      0.2510905000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                2170
_reflns_number_total             2180
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.157
_refine_diff_density_min         -0.101
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.060
_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)+(0.0237P)²+0.2868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12),
 C14(H14), C15(H15)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A)
;
_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 0.44639(10) 0.32170(14) 0.8834(3) 0.0252(4) Uani 1 1 d . . . . .
H1 H 0.463873 0.268942 0.978990 0.030 Uiso 1 1 calc R . . . .
C2 C 0.38363(10) 0.38743(14) 0.9485(3) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.359749 0.378712 1.086439 0.033 Uiso 1 1 calc R . . . .
C3 C 0.35753(10) 0.46534(13) 0.8057(3) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.315780 0.509286 0.847244 0.033 Uiso 1 1 calc R . . . .
C4 C 0.39362(10) 0.47806(13) 0.6003(3) 0.0282(4) Uani 1 1 d . . . . .
H4 H 0.375489 0.530060 0.503861 0.034 Uiso 1 1 calc R . . . .
C5 C 0.45614(10) 0.41415(13) 0.5383(3) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.480604 0.424627 0.401689 0.030 Uiso 1 1 calc R . . . .
C6 C 0.48316(9) 0.33411(12) 0.6774(3) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.54818(10) 0.26109(13) 0.6166(3) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.565157 0.214814 0.726568 0.029 Uiso 1 1 calc R . . . .
C8 C 0.58495(9) 0.25428(12) 0.4227(3) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.566448 0.296858 0.308105 0.025 Uiso 1 1 calc R . . . .
C9 C 0.65429(9) 0.18302(13) 0.3737(3) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.667609 0.145189 0.510500 0.027 Uiso 1 1 calc R . . . .
C10 C 0.72600(9) 0.24985(12) 0.3094(3) 0.0210(3) Uani 1 1 d . . . . .
C11 C 0.73292(9) 0.29758(13) 0.1028(3) 0.0222(3) Uani 1 1 d . . . . .
H11 H 0.693638 0.286040 -0.003105 0.027 Uiso 1 1 calc R . . . .
C12 C 0.79724(9) 0.36232(12) 0.0503(3) 0.0218(4) Uani 1 1 d . . . . .
H12 H 0.801247 0.392855 -0.089503 0.026 Uiso 1 1 calc R . . . .
C13 C 0.85536(9) 0.38065(12) 0.2100(3) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.84936(9) 0.33421(13) 0.4172(3) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.888235 0.346715 0.523832 0.028 Uiso 1 1 calc R . . . .
C15 C 0.78548(10) 0.26916(13) 0.4658(3) 0.0237(4) Uani 1 1 d . . . . .
H15 H 0.782154 0.237808 0.604999 0.028 Uiso 1 1 calc R . . . .
C16 C 0.63509(9) 0.10086(12) 0.1959(3) 0.0236(4) Uani 1 1 d . . . . .
H16A H 0.615822 0.136380 0.063848 0.028 Uiso 1 1 calc R . . . .
H16B H 0.683303 0.063137 0.156738 0.028 Uiso 1 1 calc R . . . .
O1 O 0.57640(6) 0.02705(8) 0.2701(2) 0.0230(3) Uani 1 1 d . . . . .
H1A H 0.531886 0.049873 0.241825 0.035 Uiso 1 1 calc GR . . . .
O2 O 0.92020(6) 0.44324(9) 0.1689(2) 0.0271(3) Uani 1 1 d . . . . .
H2A H 0.917443 0.466727 0.042346 0.041 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
C1 H1 0.9300 . ?
C1 C2 1.400(2) . ?
C1 C6 1.396(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(2) . ?
C6 C7 1.478(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.325(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.504(2) . ?
C9 H9 0.9800 . ?
C9 C10 1.523(2) . ?
C9 C16 1.529(2) . ?
C10 C11 1.389(3) . ?
C10 C15 1.396(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(2) . ?
C13 C14 1.385(2) . ?
C13 O2 1.3704(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 O1 1.4310(19) . ?
O1 H1A 0.8200 . ?
O2 H2A 0.8200 . ?

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 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C6 C1 C2 121.04(16) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.35(17) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.00(16) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.45(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.89(17) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 118.51(15) . . ?
C5 C6 C1 118.27(15) . . ?
C5 C6 C7 123.21(16) . . ?
C6 C7 H7 116.4 . . ?
C8 C7 C6 127.19(16) . . ?
C8 C7 H7 116.4 . . ?
C7 C8 H8 117.5 . . ?
C7 C8 C9 125.03(16) . . ?
C9 C8 H8 117.5 . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 109.23(13) . . ?
C8 C9 C16 112.53(14) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C16 111.55(14) . . ?
C16 C9 H9 107.8 . . ?
C11 C10 C9 122.44(15) . . ?
C11 C10 C15 117.99(15) . . ?
C15 C10 C9 119.48(15) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.65(16) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.08(16) . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.15(14) . . ?
O2 C13 C12 122.00(16) . . ?
O2 C13 C14 117.85(15) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.01(15) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.10(16) . . ?
C14 C15 H15 119.4 . . ?
C9 C16 H16A 109.3 . . ?
C9 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O1 C16 C9 111.80(14) . . ?
O1 C16 H16A 109.3 . . ?
O1 C16 H16B 109.3 . . ?
C16 O1 H1A 109.5 . . ?
C13 O2 H2A 109.5 . . ?

_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 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.623
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: PE/EA'
####################################################################### 
# 
# 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_945
_database_code_depnum_ccdc_archive 'CCDC 2067260'
loop_
_audit_author_name
_audit_author_address
'dan zhao'
;ECNU
China
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-09-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H15 Cl O3)'
_chemical_formula_sum            'C34 H30 Cl2 O6'
_chemical_formula_weight         605.48
_chemical_melting_point          413
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'
Cl Cl 0.3639 0.7018 '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/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                   11.0617(2)
_cell_length_b                   8.39460(10)
_cell_length_c                   32.7088(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.1310(10)
_cell_angle_gamma                90
_cell_volume                     3025.12(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11413
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1840
_cell_measurement_theta_min      4.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.763
_diffrn_reflns_theta_min         4.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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  31.00   1.00    1.00    --    0.00  38.00 -30.00   36
  2  ω     -3.00  23.00   1.00    1.00    --    0.00  38.00  60.00   26
  3  ω    -30.00  19.00   1.00    1.00    --    0.00 -38.00   0.00   49
  4  ω     33.00  87.00   1.00    1.00    --    0.00  38.00 -30.00   54
  5  ω    -17.00  54.00   1.00    1.00    --    0.00  38.00-120.00   71
  6  ω    -63.00 -36.00   1.00    1.00    --    0.00 -38.00   0.00   27
  7  ω    -30.00  46.00   1.00    1.00    --    0.00  82.00 -30.00   76
  8  ω     89.00 127.00   1.00    3.00    --   95.80 -82.00 150.00   38
  9  ω      9.00 120.00   1.00    3.00    --   95.80 -61.00 -60.00  111
 10  ω     11.00 128.00   1.00    3.00    --   95.80 -82.00 -60.00  117
 11  ω    116.00 160.00   1.00    3.00    --   95.80  30.00 -60.00   44
 12  ω     77.00 103.00   1.00    3.00    --   95.80  30.00 -60.00   26
 13  ω      6.00 119.00   1.00    3.00    --   95.80 -61.00 150.00  113
 14  ω     60.00 103.00   1.00    3.00    --   95.80 -82.00  30.00   43
 15  ω     77.00 185.00   1.00    3.00    --   95.80  30.00 -90.00  108
 16  ω      8.00 123.00   1.00    3.00    --   95.80 -15.00 -60.00  115
 17  ω     30.00 126.00   1.00    3.00    --   95.80 -82.00  90.00   96
 18  ω     67.00  92.00   1.00    3.00    --   95.80 -82.00-120.00   25
 19  ω     76.00 101.00   1.00    3.00    --   95.80 -82.00 120.00   25
 20  ω      6.00 110.00   1.00    3.00    --   95.80 -61.00  90.00  104
 21  ω    100.00 125.00   1.00    3.00    --   95.80  30.00   0.00   25
 22  ω    160.00 185.00   1.00    3.00    --   95.80  30.00   0.00   25
 23  ω     92.00 118.00   1.00    3.00    --   95.80 -82.00 -90.00   26
 24  ω     76.00 101.00   1.00    3.00    --   95.80 -82.00 -30.00   25
 25  ω     77.00 177.00   1.00    3.00    --   95.80  15.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0120533000
_diffrn_orient_matrix_UB_12      -0.0353810000
_diffrn_orient_matrix_UB_13      -0.0464013000
_diffrn_orient_matrix_UB_21      0.1386998000
_diffrn_orient_matrix_UB_22      0.0140907000
_diffrn_orient_matrix_UB_23      -0.0006311000
_diffrn_orient_matrix_UB_31      0.0132308000
_diffrn_orient_matrix_UB_32      -0.1794846000
_diffrn_orient_matrix_UB_33      0.0091162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5345
_reflns_number_total             6116
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.196
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.033
_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)+(0.0415P)²+1.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1028
_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 Ternary CH refined with riding coordinates:
 C26(H26), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C1(H1), C11(H11), C15(H15), C21(H21), C2(H2), C29(H29),
 C28(H28), C7(H7), C8(H8), C32(H32), C31(H31), C22(H22), C12(H12), C18(H18),
 C5(H5), C14(H14), C4(H4), C19(H19)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl -0.07173(4) 0.74226(5) 0.16939(2) 0.02956(12) Uani 1 1 d . . . . .
Cl2 Cl 0.41153(4) 0.68702(7) 0.15685(2) 0.03874(14) Uani 1 1 d . . . . .
O4 O 0.84831(10) 0.87289(14) 0.39405(4) 0.0256(3) Uani 1 1 d . . . . .
O6 O 0.66770(11) 0.16880(14) 0.48655(4) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.19253(11) 0.10479(15) 0.50136(4) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.49771(11) 0.75595(14) 0.38543(4) 0.0284(3) Uani 1 1 d . . . . .
O5 O 1.01796(11) 0.73758(15) 0.41327(4) 0.0347(3) Uani 1 1 d . . . . .
O1 O 0.39529(15) 0.72725(17) 0.44033(4) 0.0448(4) Uani 1 1 d . . . . .
C23 C 0.68417(14) 0.60741(19) 0.26681(5) 0.0211(3) Uani 1 1 d . . . . .
C30 C 0.71609(14) 0.27852(19) 0.46106(5) 0.0209(3) Uani 1 1 d . . . . .
C33 C 0.90648(14) 0.7522(2) 0.39452(5) 0.0213(3) Uani 1 1 d . . . . .
C26 C 0.86328(14) 0.59638(19) 0.37466(5) 0.0203(3) Uani 1 1 d . . . . .
H26 H 0.932487 0.543764 0.363645 0.024 Uiso 1 1 calc R . . . .
C27 C 0.81391(14) 0.48701(19) 0.40657(5) 0.0198(3) Uani 1 1 d . . . . .
C13 C 0.23656(14) 0.20359(19) 0.47279(5) 0.0212(3) Uani 1 1 d . . . . .
C10 C 0.31854(14) 0.41620(19) 0.41538(5) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.19017(14) 0.6034(2) 0.27811(5) 0.0215(3) Uani 1 1 d . . . . .
C24 C 0.77525(14) 0.57864(19) 0.30174(5) 0.0215(3) Uani 1 1 d . . . . .
H24 H 0.843701 0.520306 0.296550 0.026 Uiso 1 1 calc R . . . .
C25 C 0.76818(14) 0.62855(19) 0.33986(5) 0.0211(3) Uani 1 1 d . . . . .
H25 H 0.700215 0.687103 0.345444 0.025 Uiso 1 1 calc R . . . .
C1 C 0.09008(15) 0.7006(2) 0.28289(5) 0.0235(3) Uani 1 1 d . . . . .
H1 H 0.077139 0.737998 0.308901 0.028 Uiso 1 1 calc R . . . .
C9 C 0.36719(14) 0.5333(2) 0.38537(5) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.432430 0.480188 0.372202 0.026 Uiso 1 1 calc R . . . .
C11 C 0.39330(15) 0.2962(2) 0.43236(5) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.471617 0.286350 0.424421 0.029 Uiso 1 1 calc R . . . .
C15 C 0.20105(15) 0.4273(2) 0.42762(5) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.149533 0.506933 0.416611 0.030 Uiso 1 1 calc R . . . .
C21 C 0.62388(15) 0.5748(2) 0.19382(5) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.639752 0.536550 0.168150 0.029 Uiso 1 1 calc R . . . .
C2 C 0.00965(15) 0.7426(2) 0.24984(5) 0.0248(3) Uani 1 1 d . . . . .
H2 H -0.056614 0.807496 0.253548 0.030 Uiso 1 1 calc R . . . .
C29 C 0.77918(15) 0.2189(2) 0.42962(5) 0.0244(3) Uani 1 1 d . . . . .
H29 H 0.789025 0.109565 0.426651 0.029 Uiso 1 1 calc R . . . .
C28 C 0.82722(15) 0.3234(2) 0.40278(5) 0.0240(3) Uani 1 1 d . . . . .
H28 H 0.869428 0.283248 0.381687 0.029 Uiso 1 1 calc R . . . .
C16 C 0.42063(15) 0.6798(2) 0.40748(5) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.27864(14) 0.5568(2) 0.31245(5) 0.0232(3) Uani 1 1 d . . . . .
H7 H 0.345655 0.498796 0.305670 0.028 Uiso 1 1 calc R . . . .
C8 C 0.27295(14) 0.5885(2) 0.35184(5) 0.0228(3) Uani 1 1 d . . . . .
H8 H 0.207559 0.647904 0.359391 0.027 Uiso 1 1 calc R . . . .
C32 C 0.75084(15) 0.5441(2) 0.43849(5) 0.0250(3) Uani 1 1 d . . . . .
H32 H 0.741616 0.653404 0.441685 0.030 Uiso 1 1 calc R . . . .
C31 C 0.70144(16) 0.4407(2) 0.46567(5) 0.0252(3) Uani 1 1 d . . . . .
H31 H 0.658935 0.480247 0.486758 0.030 Uiso 1 1 calc R . . . .
C22 C 0.70676(14) 0.5518(2) 0.22781(5) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.778902 0.498190 0.224613 0.027 Uiso 1 1 calc R . . . .
C12 C 0.35373(15) 0.1906(2) 0.46091(5) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.405388 0.111393 0.472069 0.030 Uiso 1 1 calc R . . . .
C18 C 0.57558(15) 0.6885(2) 0.27057(5) 0.0246(3) Uani 1 1 d . . . . .
H18 H 0.558778 0.726435 0.296165 0.030 Uiso 1 1 calc R . . . .
C3 C 0.02921(14) 0.6864(2) 0.21098(5) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.20661(15) 0.5492(2) 0.23853(5) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.272675 0.484229 0.234594 0.032 Uiso 1 1 calc R . . . .
C20 C 0.51729(15) 0.6557(2) 0.19892(5) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.15985(15) 0.3218(2) 0.45583(5) 0.0257(4) Uani 1 1 d . . . . .
H14 H 0.081032 0.330197 0.463400 0.031 Uiso 1 1 calc R . . . .
C4 C 0.12677(15) 0.5900(2) 0.20501(5) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.138971 0.552740 0.178920 0.033 Uiso 1 1 calc R . . . .
C19 C 0.49233(15) 0.7136(2) 0.23700(5) 0.0280(4) Uani 1 1 d . . . . .
H19 H 0.420616 0.768530 0.239943 0.034 Uiso 1 1 calc R . . . .
C17 C 0.54860(17) 0.9024(2) 0.40298(6) 0.0345(4) Uani 1 1 d . . . . .
H17A H 0.609115 0.941913 0.386283 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.585026 0.882175 0.430233 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.485366 0.980255 0.404054 0.052 Uiso 1 1 calc GR . . . .
C34 C 1.06304(17) 0.8745(2) 0.43729(7) 0.0395(5) Uani 1 1 d . . . . .
H34A H 1.064399 0.966058 0.419765 0.059 Uiso 1 1 calc GR . . . .
H34B H 1.143689 0.852793 0.449344 0.059 Uiso 1 1 calc GR . . . .
H34C H 1.010771 0.894837 0.458599 0.059 Uiso 1 1 calc GR . . . .
H3 H 0.244(2) 0.019(3) 0.5050(7) 0.053(7) Uiso 1 1 d . . . . .
H6 H 0.643(2) 0.217(3) 0.5063(8) 0.046(7) Uiso 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
Cl1 C3 1.7450(17) . ?
Cl2 C20 1.7443(17) . ?
O4 C33 1.200(2) . ?
O6 C30 1.3819(19) . ?
O6 H6 0.83(2) . ?
O3 C13 1.371(2) . ?
O3 H3 0.92(3) . ?
O2 C16 1.329(2) . ?
O2 C17 1.449(2) . ?
O5 C33 1.3330(19) . ?
O5 C34 1.455(2) . ?
O1 C16 1.202(2) . ?
C23 C24 1.474(2) . ?
C23 C22 1.402(2) . ?
C23 C18 1.395(2) . ?
C30 C29 1.387(2) . ?
C30 C31 1.381(2) . ?
C33 C26 1.518(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.527(2) . ?
C26 C25 1.504(2) . ?
C27 C28 1.388(2) . ?
C27 C32 1.392(2) . ?
C13 C12 1.390(2) . ?
C13 C14 1.389(2) . ?
C10 C9 1.521(2) . ?
C10 C11 1.387(2) . ?
C10 C15 1.397(2) . ?
C6 C1 1.395(2) . ?
C6 C7 1.475(2) . ?
C6 C5 1.400(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.324(2) . ?
C25 H25 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.383(2) . ?
C9 H9 0.9800 . ?
C9 C16 1.520(2) . ?
C9 C8 1.517(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(2) . ?
C21 C20 1.384(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(2) . ?
C28 H28 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.323(2) . ?
C8 H8 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.389(2) . ?
C31 H31 0.9300 . ?
C22 H22 0.9300 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.385(2) . ?
C3 C4 1.377(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(2) . ?
C20 C19 1.388(2) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C30 O6 H6 108.7(17) . . ?
C13 O3 H3 107.9(15) . . ?
C16 O2 C17 116.00(14) . . ?
C33 O5 C34 115.74(14) . . ?
C22 C23 C24 119.05(14) . . ?
C18 C23 C24 123.07(14) . . ?
C18 C23 C22 117.88(15) . . ?
O6 C30 C29 117.02(15) . . ?
C31 C30 O6 122.38(15) . . ?
C31 C30 C29 120.58(15) . . ?
O4 C33 O5 123.81(15) . . ?
O4 C33 C26 125.04(14) . . ?
O5 C33 C26 111.14(13) . . ?
C33 C26 H26 108.6 . . ?
C33 C26 C27 110.10(13) . . ?
C27 C26 H26 108.6 . . ?
C25 C26 C33 109.96(13) . . ?
C25 C26 H26 108.6 . . ?
C25 C26 C27 110.90(13) . . ?
C28 C27 C26 119.12(14) . . ?
C28 C27 C32 118.17(15) . . ?
C32 C27 C26 122.65(14) . . ?
O3 C13 C12 122.69(15) . . ?
O3 C13 C14 117.58(15) . . ?
C14 C13 C12 119.72(15) . . ?
C11 C10 C9 119.66(14) . . ?
C11 C10 C15 118.05(15) . . ?
C15 C10 C9 122.27(14) . . ?
C1 C6 C7 123.31(15) . . ?
C1 C6 C5 117.64(15) . . ?
C5 C6 C7 119.05(15) . . ?
C23 C24 H24 117.1 . . ?
C25 C24 C23 125.74(15) . . ?
C25 C24 H24 117.1 . . ?
C26 C25 H25 118.0 . . ?
C24 C25 C26 124.04(15) . . ?
C24 C25 H25 118.0 . . ?
C6 C1 H1 119.2 . . ?
C2 C1 C6 121.54(15) . . ?
C2 C1 H1 119.2 . . ?
C10 C9 H9 107.9 . . ?
C16 C9 C10 111.15(13) . . ?
C16 C9 H9 107.9 . . ?
C8 C9 C10 113.84(13) . . ?
C8 C9 H9 107.9 . . ?
C8 C9 C16 108.05(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.39(15) . . ?
C12 C11 H11 119.3 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.23(15) . . ?
C14 C15 H15 119.4 . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.68(15) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.10(16) . . ?
C3 C2 H2 120.5 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.33(15) . . ?
C28 C29 H29 120.3 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.47(15) . . ?
C29 C28 H28 119.3 . . ?
O2 C16 C9 111.85(13) . . ?
O1 C16 O2 122.54(16) . . ?
O1 C16 C9 125.57(15) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 C6 127.02(15) . . ?
C8 C7 H7 116.5 . . ?
C9 C8 H8 118.2 . . ?
C7 C8 C9 123.60(15) . . ?
C7 C8 H8 118.2 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.14(16) . . ?
C31 C32 H32 119.4 . . ?
C30 C31 C32 119.31(15) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.54(15) . . ?
C21 C22 H22 119.2 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.79(15) . . ?
C11 C12 H12 120.1 . . ?
C23 C18 H18 119.3 . . ?
C19 C18 C23 121.41(15) . . ?
C19 C18 H18 119.3 . . ?
C2 C3 Cl1 118.72(13) . . ?
C4 C3 Cl1 120.15(13) . . ?
C4 C3 C2 121.13(15) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.62(15) . . ?
C4 C5 H5 119.2 . . ?
C21 C20 Cl2 119.84(13) . . ?
C21 C20 C19 121.35(15) . . ?
C19 C20 Cl2 118.81(13) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.82(15) . . ?
C15 C14 H14 120.1 . . ?
C3 C4 C5 118.98(16) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C18 C19 C20 119.13(16) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_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 3.462
_oxdiff_exptl_absorpt_empirical_full_min 0.439
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: PE\EA'
