# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_la_dk_179_3
_database_code_depnum_ccdc_archive 'CCDC 1555933'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'3-[2-(4-Chlorophenyl)-2-oxoethyl]- 7,7-dimethyl-4-phenyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione'
_chemical_formula_moiety         'C25 H23 Cl O4'
_chemical_formula_sum            'C25 H23 Cl O4'
_chemical_formula_weight         422.88
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H20 O4 Cl'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8155(2)
_cell_length_b                   11.5974(3)
_cell_length_c                   31.3321(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2113.18(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8211
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.5300
_cell_measurement_theta_min      4.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 8 0.0119
0 7 -8 0.0119
-4 0 0 0.2168
4 0 0 0.2168
0 3 19 0.0118
0 -3 -19 0.0118

_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0043 -6.9989 8.0271 0.1167 0.0713 1.0009
0.0043 6.9989 -8.0271 -0.1167 -0.0713 -1.0009
-3.9992 0.0203 0.0042 0.9257 0.4940 -0.1448
3.9992 -0.0203 -0.0042 -0.9257 -0.4940 0.1448
0.0091 3.0070 19.0257 0.4781 -0.8979 0.0064
-0.0091 -3.0070 -19.0257 -0.4781 0.8979 -0.0064

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15558
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.098
_diffrn_reflns_theta_min         4.065
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -28.00   0.50   16.00    --  -84.25 125.00  30.00  128
  2  ω    -27.00  42.00   0.50    7.00    --    0.00  92.00 177.00  138
  3  ω     87.00 167.00   0.50   16.00    --  105.75  77.00  90.00  160
  4  ω    131.00 167.00   0.50   16.00    --  105.75  77.00  60.00   72
  5  ω     86.00 117.00   0.50   16.00    --  105.75  77.00  60.00   62
  6  ω     86.00 120.00   0.50   16.00    --  105.75  77.00 -30.00   68
  7  ω    143.00 168.00   0.50   16.00    --  105.75  77.00  30.00   50
  8  ω    134.00 168.00   0.50   16.00    --  105.75  77.00 -30.00   68
  9  ω     86.00 132.00   0.50   16.00    --  105.75  77.00  30.00   92
 10  ω    -33.00  -7.00   0.50    7.00    --    0.00   0.00 -60.00   52
 11  ω    -49.00   2.00   0.50    7.00    --    0.00   0.00-150.00  102
 12  ω   -136.00-105.00   0.50   16.00    --  -84.25 -77.00 120.00   62
 13  ω    -45.00 -15.00   0.50   16.00    --  -84.25  38.00-180.00   60
 14  ω    -38.00 -11.00   0.50   16.00    --  -84.25  38.00 120.00   54
 15  ω     42.00 118.00   0.50   16.00    --  105.75 -77.00 150.00  152
 16  ω     48.00  90.00   0.50   16.00    --  105.75 -57.00  60.00   84
 17  ω    151.00 176.00   0.50   16.00    --  105.75 125.00-120.00   50
 18  ω     32.00  60.00   0.50   16.00    --  105.75 -38.00-180.00   56
 19  ω     91.00 118.00   0.50   16.00    --  105.75 125.00-120.00   54
 20  ω     67.00  96.00   0.50   16.00    --  105.75 -19.00 -90.00   58
 21  ω    -70.00  13.00   0.50    7.00    --    0.00 -57.00  60.00  166
 22  ω    -49.00   8.00   0.50    7.00    --    0.00   0.00 -90.00  114
 23  ω    -20.00  64.00   0.50    7.00    --    0.00  77.00   0.00  168
 24  ω   -148.00-123.00   0.50   16.00    --  -84.25 -77.00 -30.00   50
 25  ω   -157.00 -79.00   0.50   16.00    --  -84.25 -19.00-150.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2313818000
_diffrn_orient_matrix_UB_12      0.0105050000
_diffrn_orient_matrix_UB_13      0.0235780000
_diffrn_orient_matrix_UB_21      -0.1238292000
_diffrn_orient_matrix_UB_22      -0.0543245000
_diffrn_orient_matrix_UB_23      -0.0385504000
_diffrn_orient_matrix_UB_31      0.0356206000
_diffrn_orient_matrix_UB_32      -0.1207665000
_diffrn_orient_matrix_UB_33      0.0194091000
_diffrn_oxdiff_ac3_digest_frames 
;
012478ae837d01ebb7538ea3d3fd537b3802276b2bf
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01ba6ab07bcf00a2a47f782650828541f86f7f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3620
_reflns_number_total             4088
_reflns_odcompleteness_completeness 99.73
_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 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_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         0.920
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 1311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.097
_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)+(0.1049P)²+0.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1593
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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
Cl1 Cl 1.0953(2) 0.17986(10) 0.44794(3) 0.0307(3) Uani 1 1 d . . . . .
O1 O 1.0752(5) 0.6958(3) 0.36327(9) 0.0264(7) Uani 1 1 d . . . . .
O2 O 0.9692(5) 0.6465(3) 0.29799(10) 0.0254(7) Uani 1 1 d . . . . .
O3 O 0.3328(5) 0.3962(3) 0.27885(10) 0.0276(7) Uani 1 1 d . . . . .
O4 O 0.6945(6) 0.8796(3) 0.37636(10) 0.0282(7) Uani 1 1 d . . . . .
C1 C 0.9209(8) 0.6678(4) 0.34031(13) 0.0214(9) Uani 1 1 d . . . . .
C2 C 0.8178(8) 0.5809(4) 0.27392(14) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.8804(8) 0.5799(4) 0.22829(14) 0.0251(9) Uani 1 1 d . . . . .
H3A H 1.018013 0.533734 0.224656 0.030 Uiso 1 1 calc R . . . .
H3B H 0.916704 0.658066 0.219530 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6922(8) 0.5326(4) 0.19898(13) 0.0231(9) Uani 1 1 d . . . . .
C5 C 0.5026(8) 0.6226(4) 0.19271(15) 0.0289(10) Uani 1 1 d . . . . .
H5A H 0.435261 0.641165 0.219827 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.386410 0.592034 0.174105 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.567166 0.690924 0.180270 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.7999(9) 0.5027(4) 0.15578(14) 0.0285(10) Uani 1 1 d . . . . .
H6A H 0.878220 0.569117 0.144672 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.681420 0.479593 0.136240 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.907607 0.440732 0.159349 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.5877(9) 0.4247(4) 0.21975(14) 0.0259(9) Uani 1 1 d . . . . .
H7A H 0.459627 0.398499 0.202446 0.031 Uiso 1 1 calc R . . . .
H7B H 0.702296 0.363990 0.219976 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5049(8) 0.4440(4) 0.26438(14) 0.0221(9) Uani 1 1 d . . . . .
C9 C 0.6421(7) 0.5214(4) 0.29189(13) 0.0219(9) Uani 1 1 d . . . . .
C10 C 0.5969(8) 0.5310(4) 0.33903(13) 0.0218(9) Uani 1 1 d . . . . .
H10 H 0.430669 0.523825 0.343461 0.026 Uiso 1 1 calc R . . . .
C11 C 0.7142(8) 0.4376(4) 0.36524(14) 0.0226(9) Uani 1 1 d . . . . .
C12 C 0.6193(8) 0.3978(4) 0.40335(13) 0.0236(9) Uani 1 1 d . . . . .
H12 H 0.476797 0.425796 0.411969 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7309(8) 0.3180(4) 0.42863(14) 0.0266(10) Uani 1 1 d . . . . .
H13 H 0.663992 0.291922 0.453799 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9456(9) 0.2771(4) 0.41580(14) 0.0253(10) Uani 1 1 d . . . . .
C15 C 1.0426(8) 0.3132(4) 0.37809(14) 0.0242(9) Uani 1 1 d . . . . .
H15 H 1.184400 0.284283 0.369505 0.029 Uiso 1 1 calc R . . . .
C16 C 0.9278(8) 0.3930(4) 0.35287(14) 0.0237(9) Uani 1 1 d . . . . .
H16 H 0.993714 0.417246 0.327366 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6686(8) 0.6543(4) 0.35252(14) 0.0217(9) Uani 1 1 d . . . . .
H17 H 0.580302 0.708483 0.334973 0.026 Uiso 1 1 calc R . . . .
C18 C 0.6276(7) 0.6862(4) 0.39868(13) 0.0226(9) Uani 1 1 d . . . . .
H18A H 0.473441 0.663110 0.406850 0.027 Uiso 1 1 calc R . . . .
H18B H 0.735531 0.644670 0.416603 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6556(7) 0.8140(4) 0.40592(13) 0.0228(9) Uani 1 1 d . . . . .
C20 C 0.6317(7) 0.8598(4) 0.45070(14) 0.0245(9) Uani 1 1 d . . . . .
C21 C 0.6249(8) 0.7887(4) 0.48624(14) 0.0248(10) Uani 1 1 d . . . . .
H21 H 0.629194 0.709084 0.482800 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6116(8) 0.8357(4) 0.52698(13) 0.0261(10) Uani 1 1 d . . . . .
H22 H 0.609615 0.787629 0.550744 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6015(9) 0.9536(4) 0.53208(15) 0.0295(10) Uani 1 1 d . . . . .
H23 H 0.592961 0.984921 0.559349 0.035 Uiso 1 1 calc R . . . .
C24 C 0.6039(11) 1.0254(5) 0.49697(16) 0.0372(12) Uani 1 1 d . . . . .
H24 H 0.592169 1.104795 0.500536 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6237(9) 0.9790(4) 0.45642(15) 0.0325(11) Uani 1 1 d . . . . .
H25 H 0.631835 1.027580 0.432859 0.039 Uiso 1 1 calc R . . . .


_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 C14 1.745(5) . ?
O1 C1 1.195(5) . ?
O2 C1 1.378(5) . ?
O2 C2 1.387(5) . ?
O3 C8 1.231(5) . ?
O4 C19 1.220(5) . ?
C1 C17 1.525(6) . ?
C2 C3 1.475(6) . ?
C2 C9 1.355(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.531(6) . ?
C4 C5 1.531(7) . ?
C4 C6 1.531(6) . ?
C4 C7 1.535(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.496(6) . ?
C8 C9 1.478(6) . ?
C9 C10 1.504(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.521(6) . ?
C10 C17 1.548(6) . ?
C11 C12 1.394(6) . ?
C11 C16 1.400(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(7) . ?
C14 C15 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 C18 1.511(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.509(7) . ?
C19 C20 1.507(6) . ?
C20 C21 1.386(7) . ?
C20 C25 1.394(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(7) . ?
C25 H25 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
C1 O2 C2 119.5(3) . . ?
O1 C1 O2 118.4(4) . . ?
O1 C1 C17 126.8(4) . . ?
O2 C1 C17 114.8(4) . . ?
O2 C2 C3 112.0(4) . . ?
C9 C2 O2 122.2(4) . . ?
C9 C2 C3 125.8(4) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.1(4) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 C5 110.3(4) . . ?
C3 C4 C6 108.6(4) . . ?
C3 C4 C7 108.7(4) . . ?
C5 C4 C6 109.6(4) . . ?
C5 C4 C7 108.9(4) . . ?
C6 C4 C7 110.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 108.8 . . ?
C4 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C4 113.7(4) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
O3 C8 C7 122.6(4) . . ?
O3 C8 C9 119.8(4) . . ?
C9 C8 C7 117.5(4) . . ?
C2 C9 C8 118.3(4) . . ?
C2 C9 C10 120.1(4) . . ?
C8 C9 C10 121.5(4) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 113.5(4) . . ?
C9 C10 C17 106.8(3) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C17 112.9(4) . . ?
C17 C10 H10 107.8 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 C16 117.8(4) . . ?
C16 C11 C10 120.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 Cl1 120.0(4) . . ?
C15 C14 Cl1 119.2(4) . . ?
C15 C14 C13 120.8(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C1 C17 C10 106.6(4) . . ?
C1 C17 H17 107.3 . . ?
C10 C17 H17 107.3 . . ?
C18 C17 C1 111.5(4) . . ?
C18 C17 C10 116.4(4) . . ?
C18 C17 H17 107.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.5(4) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
O4 C19 C18 121.3(4) . . ?
O4 C19 C20 120.3(4) . . ?
C20 C19 C18 118.5(4) . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 C25 119.0(4) . . ?
C25 C20 C19 118.2(4) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(5) . . ?
C24 C25 H25 119.8 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.693
_oxdiff_exptl_absorpt_empirical_full_min 0.623
