# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_q119
_database_code_depnum_ccdc_archive 'CCDC 1852390'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            tetraarylethene
_chemical_name_systematic        tetraarylethene
_chemical_formula_moiety         'C28 H22'
_chemical_formula_sum            'C28 H22'
_chemical_formula_weight         358.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H22'
_chemical_oxdiff_usercomment     Natarajan_Koenig_PN-109
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'

_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                   9.7638(5)
_cell_length_b                   10.0633(5)
_cell_length_c                   10.6246(5)
_cell_angle_alpha                100.341(4)
_cell_angle_beta                 103.170(4)
_cell_angle_gamma                95.285(4)
_cell_volume                     990.28(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    122.98(13)
_cell_measurement_theta_max      66.5980
_cell_measurement_theta_min      4.3340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (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_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 1 0.0551
6 0 -1 0.0351
1 6 -1 0.1038
1 -6 0 0.0905
-3 -5 1 0.0869
-2 1 7 0.0820
3 0 -7 0.0825
-2 -5 -1 0.0876
3 5 -1 0.0918
0 -6 2 0.0938
-6 1 -2 0.0447
-4 5 2 0.0898
-6 0 3 0.0532
5 0 3 0.0565
3 -5 4 0.0847
0 0 7 0.0739
6 0 0 0.0309
-1 0 -6 0.0779

_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.087
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
-6.0000 -0.0000 1.0000 0.1680 0.7757 -0.5316
6.0000 0.0000 -1.0000 -0.1680 -0.7757 0.5316
1.0000 6.0000 -1.0000 0.1289 0.2820 0.9021
1.0000 -6.0000 -0.0000 -0.0870 -0.5612 -0.7418
-3.0000 -5.0000 1.0000 -0.0182 0.0391 -0.9487
-2.0000 1.0000 7.0000 -0.9171 0.5381 0.1312
3.0000 -0.0000 -7.0000 0.8704 -0.5894 0.1008
-2.0000 -5.0000 -1.0000 0.2230 -0.1471 -0.9066
3.0000 5.0000 -1.0000 0.0182 -0.0391 0.9487
-0.0000 -6.0000 2.0000 -0.3282 -0.3751 -0.7839
-6.0000 1.0000 -2.0000 0.6142 0.7555 -0.4687
-4.0000 5.0000 2.0000 -0.0550 0.9227 0.3750
-6.0000 -0.0000 3.0000 -0.1257 0.8377 -0.4808
5.0000 0.0000 3.0000 -0.7028 -0.5275 0.5404
3.0000 -5.0000 4.0000 -0.7735 -0.6126 -0.3155
0.0000 0.0000 7.0000 -1.0278 0.2171 0.1778
6.0000 0.0000 0.0000 -0.3148 -0.7447 0.5570
-1.0000 -0.0000 -6.0000 0.9335 -0.0619 -0.2452

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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            21623
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.631
_diffrn_reflns_theta_max         66.631
_diffrn_reflns_theta_min         4.368
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00 117.00   1.00    1.00    --   40.89  37.00  60.00  102
  2  ω     11.00 115.00   1.00    1.00    --   40.89  57.00 -90.00  104
  3  ω    -33.00  70.00   1.00    1.00    --   40.89 -57.00 -30.00  103
  4  ω    -33.00  70.00   1.00    1.00    --   40.89 -57.00 150.00  103
  5  ω     11.00 115.00   1.00    1.00    --   40.89  57.00 120.00  104
  6  ω      4.00  32.00   1.00    1.00    --   42.00  90.00-115.84   28
  7  ω     11.00  40.00   1.00    1.00    --   46.00  83.00 127.13   29
  8  ω     19.00  45.00   1.00    1.00    --   54.00  82.00 -12.01   26
  9  ω     19.00  45.00   1.00    1.00    --   54.00  82.00 173.09   26
 10  ω     20.00  47.00   1.00    1.00    --   54.00  79.00  34.83   27
 11  ω     19.00  45.00   1.00    1.00    --   54.00  82.00 116.02   26
 12  ω     19.00  45.00   1.00    1.00    --   54.00  82.00 -61.56   26
 13  ω     28.00 141.00   1.00    1.00    --   62.00  77.00 -36.60  113
 14  ω     29.00 140.00   1.00    1.00    --   62.00  75.00-116.88  111
 15  ω     28.00 141.00   1.00    1.00    --   62.00  77.00  64.90  113
 16  ω     28.00 141.00   1.00    1.00    --   62.00  77.00 100.47  113
 17  ω     33.00 144.00   1.00    1.00    --   66.00  76.00-149.86  111
 18  ω     40.00 153.00   1.00    4.00    --   74.00  77.00 156.73  113
 19  ω   -162.00 -49.00   1.00    4.00    --  -83.00 -77.00 -60.00  113
 20  ω   -162.00 -49.00   1.00    4.00    --  -83.00 -77.00  90.00  113
 21  ω   -162.00 -49.00   1.00    4.00    --  -83.00 -77.00 120.00  113
 22  ω   -162.00 -49.00   1.00    4.00    --  -83.00 -77.00  60.00  113
 23  ω   -145.00 -49.00   1.00    4.00    --  -83.00 -77.00  30.00   96
 24  ω    -79.00 -51.00   1.00    4.00    --  -83.00 -77.00 -90.00   28
 25  ω    -77.00 -51.00   1.00    4.00    --  -83.00 -77.00-120.00   26
 26  ω    -76.00 -49.00   1.00    4.00    --  -83.00 -77.00-150.00   27
 27  ω    -77.00 -50.00   1.00    4.00    --  -83.00 -77.00 -30.00   27
 28  ω    -75.00 -49.00   1.00    4.00    --  -83.00 -77.00   0.00   26
 29  ω    -75.00 -49.00   1.00    4.00    --  -83.00 -77.00-180.00   26
 30  ω   -110.00 -85.00   1.00    4.00    --  -83.00  77.00-120.00   25
 31  ω     20.00  76.00   1.00    4.00    --   92.64 -45.00   0.00   56
 32  ω     62.00 156.00   1.00    4.00    --   92.64  77.00 -90.00   94
 33  ω     75.00 106.00   1.00    4.00    --   92.64 -77.00-120.00   31
 34  ω    114.00 140.00   1.00    4.00    --   92.64  61.00 -30.00   26
 35  ω     76.00 122.00   1.00    4.00    --   92.64  45.00 150.00   46
 36  ω     62.00 157.00   1.00    4.00    --   92.64  61.00   0.00   95
 37  ω     16.00  55.00   1.00    4.00    --   92.64 -77.00-120.00   39
 38  ω     36.00 120.00   1.00    4.00    --   92.64-125.00 150.00   84
 39  ω     74.00 151.00   1.00    4.00    --   92.64 125.00-150.00   77
 40  ω      8.00 102.00   1.00    4.00    --   92.64 -94.00   0.00   94
 41  ω      9.00 109.00   1.00    4.00    --   92.64 -94.00-150.00  100
 42  ω    122.00 149.00   1.00    4.00    --   92.64  77.00-180.00   27
 43  ω     60.00 150.00   1.00    4.00    --   92.64  77.00 150.00   90
 44  ω     59.00 119.00   1.00    4.00    --   92.64  77.00-180.00   60
 45  ω     68.00 158.00   1.00    4.00    --   92.64  77.00  90.00   90
 46  ω     78.00 156.00   1.00    4.00    --   92.64 125.00 -90.00   78
 47  ω     22.00  61.00   1.00    4.00    --   92.64 -45.00-120.00   39
 48  ω     67.00  92.00   1.00    4.00    --   92.64  61.00 -30.00   25
 49  ω     68.00 146.00   1.00    4.00    --   92.64  77.00  30.00   78
 50  ω     59.00 137.00   1.00    4.00    --   92.64  77.00-150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0524666000
_diffrn_orient_matrix_UB_12      0.0057588000
_diffrn_orient_matrix_UB_13      -0.1468344000
_diffrn_orient_matrix_UB_21      -0.1241100000
_diffrn_orient_matrix_UB_22      0.0728536000
_diffrn_orient_matrix_UB_23      0.0310074000
_diffrn_orient_matrix_UB_31      0.0928367000
_diffrn_orient_matrix_UB_32      0.1391098000
_diffrn_orient_matrix_UB_33      0.0253939000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2950
_reflns_number_total             3440
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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         0.148
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.036
_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)+(0.0500P)²+0.1826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0934
_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:
 C18(H18), C9(H9), C22(H22), C3(H3), C24(H24), C15(H15), C21(H21), C19(H19),
 C1(H1), C28(H28), C12(H12), C6(H6), C14(H14), C25(H25), C4(H4), C20(H20),
 C11(H11), C10(H10), C13(H13), C27(H27), C5(H5), C26(H26)
;
_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
C17 C 0.33130(13) 0.33228(12) 0.84098(11) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.50139(13) 0.64065(12) 0.65772(11) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.65413(13) 0.68840(12) 0.67338(11) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.39546(13) 0.71900(12) 0.59012(11) 0.0221(3) Uani 1 1 d . . . . .
C16 C 0.47817(12) 0.34096(12) 0.82235(11) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.27343(13) 0.44816(13) 0.88612(11) 0.0248(3) Uani 1 1 d . . . . .
H18 H 0.329003 0.533152 0.908934 0.030 Uiso 1 1 calc R . . . .
C9 C 0.42386(13) 0.86052(13) 0.60739(11) 0.0252(3) Uani 1 1 d . . . . .
H9 H 0.512622 0.905546 0.656419 0.030 Uiso 1 1 calc R . . . .
C23 C 0.56679(12) 0.23862(12) 0.86943(11) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.24643(13) 0.20567(13) 0.81277(11) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.283793 0.126748 0.785860 0.029 Uiso 1 1 calc R . . . .
C3 C 0.69966(13) 0.72588(12) 0.56711(11) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.633152 0.722491 0.488092 0.029 Uiso 1 1 calc R . . . .
C24 C 0.65293(13) 0.17659(13) 0.79484(12) 0.0247(3) Uani 1 1 d . . . . .
H24 H 0.653783 0.198372 0.713553 0.030 Uiso 1 1 calc R . . . .
C15 C 0.53214(13) 0.43672(12) 0.76438(11) 0.0230(3) Uani 1 1 d . . . . .
H15 H 0.627603 0.440720 0.764060 0.028 Uiso 1 1 calc R . . . .
C21 C 0.10756(13) 0.19599(14) 0.82431(12) 0.0281(3) Uani 1 1 d . . . . .
H21 H 0.052297 0.111016 0.804119 0.034 Uiso 1 1 calc R . . . .
C19 C 0.13471(14) 0.43819(14) 0.89734(12) 0.0294(3) Uani 1 1 d . . . . .
H19 H 0.097537 0.516565 0.926291 0.035 Uiso 1 1 calc R . . . .
C1 C 0.75668(13) 0.69873(12) 0.79210(12) 0.0251(3) Uani 1 1 d . . . . .
H1 H 0.729298 0.676263 0.864798 0.030 Uiso 1 1 calc R . . . .
C28 C 0.56709(13) 0.20253(12) 0.99094(12) 0.0252(3) Uani 1 1 d . . . . .
H28 H 0.507770 0.239847 1.040756 0.030 Uiso 1 1 calc R . . . .
C12 C 0.16019(14) 0.72873(14) 0.45819(12) 0.0286(3) Uani 1 1 d . . . . .
H12 H 0.071832 0.684275 0.407535 0.034 Uiso 1 1 calc R . . . .
C6 C 0.89835(14) 0.74203(13) 0.80244(12) 0.0290(3) Uani 1 1 d . . . . .
H6 H 0.965056 0.748474 0.882024 0.035 Uiso 1 1 calc R . . . .
C14 C 0.45278(13) 0.53255(12) 0.70335(11) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.355200 0.518305 0.694035 0.028 Uiso 1 1 calc R . . . .
C25 C 0.73721(13) 0.08303(13) 0.84015(13) 0.0284(3) Uani 1 1 d . . . . .
H25 H 0.792526 0.041201 0.788429 0.034 Uiso 1 1 calc R . . . .
C4 C 0.84111(14) 0.76768(13) 0.57729(12) 0.0278(3) Uani 1 1 d . . . . .
H4 H 0.869139 0.790436 0.504982 0.033 Uiso 1 1 calc R . . . .
C20 C 0.05056(13) 0.31232(14) 0.86578(12) 0.0295(3) Uani 1 1 d . . . . .
H20 H -0.043080 0.306019 0.872357 0.035 Uiso 1 1 calc R . . . .
C11 C 0.18922(14) 0.86952(14) 0.47926(12) 0.0292(3) Uani 1 1 d . . . . .
H11 H 0.120008 0.919671 0.444336 0.035 Uiso 1 1 calc R . . . .
C10 C 0.32181(14) 0.93509(13) 0.55259(12) 0.0280(3) Uani 1 1 d . . . . .
H10 H 0.342518 1.029322 0.565137 0.034 Uiso 1 1 calc R . . . .
C13 C 0.26191(13) 0.65399(13) 0.51209(11) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.241586 0.559484 0.496447 0.030 Uiso 1 1 calc R . . . .
C27 C 0.65444(14) 0.11217(13) 1.03772(13) 0.0297(3) Uani 1 1 d . . . . .
H27 H 0.656185 0.091996 1.120088 0.036 Uiso 1 1 calc R . . . .
C5 C 0.94176(14) 0.77587(14) 0.69528(13) 0.0303(3) Uani 1 1 d . . . . .
H5 H 1.037186 0.803732 0.702333 0.036 Uiso 1 1 calc R . . . .
C26 C 0.73933(13) 0.05158(13) 0.96241(13) 0.0306(3) Uani 1 1 d . . . . .
H26 H 0.797365 -0.009798 0.993618 0.037 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
C17 C16 1.4885(17) . ?
C17 C18 1.3975(17) . ?
C17 C22 1.3983(18) . ?
C7 C2 1.4863(17) . ?
C7 C8 1.4907(16) . ?
C7 C14 1.3574(17) . ?
C2 C3 1.4020(17) . ?
C2 C1 1.4009(16) . ?
C8 C9 1.3961(18) . ?
C8 C13 1.4040(17) . ?
C16 C23 1.4871(16) . ?
C16 C15 1.3614(17) . ?
C18 C19 1.3826(18) . ?
C9 C10 1.3875(17) . ?
C23 C24 1.3956(17) . ?
C23 C28 1.4019(17) . ?
C22 C21 1.3851(18) . ?
C3 C4 1.3801(18) . ?
C24 C25 1.3857(17) . ?
C15 C14 1.4436(16) . ?
C21 C20 1.3860(19) . ?
C19 C20 1.386(2) . ?
C1 C6 1.3849(18) . ?
C28 C27 1.3833(17) . ?
C12 C11 1.386(2) . ?
C12 C13 1.3832(18) . ?
C6 C5 1.3872(19) . ?
C25 C26 1.3874(19) . ?
C4 C5 1.3895(18) . ?
C11 C10 1.3845(19) . ?
C27 C26 1.3853(19) . ?

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
C18 C17 C16 121.96(11) . . ?
C18 C17 C22 117.89(11) . . ?
C22 C17 C16 120.15(11) . . ?
C2 C7 C8 117.53(10) . . ?
C14 C7 C2 124.25(10) . . ?
C14 C7 C8 118.21(11) . . ?
C3 C2 C7 119.87(10) . . ?
C1 C2 C7 122.41(11) . . ?
C1 C2 C3 117.71(11) . . ?
C9 C8 C7 120.81(11) . . ?
C9 C8 C13 117.91(11) . . ?
C13 C8 C7 121.22(11) . . ?
C23 C16 C17 117.21(10) . . ?
C15 C16 C17 122.85(11) . . ?
C15 C16 C23 119.94(11) . . ?
C19 C18 C17 120.92(12) . . ?
C10 C9 C8 121.07(12) . . ?
C24 C23 C16 121.15(10) . . ?
C24 C23 C28 118.04(11) . . ?
C28 C23 C16 120.81(11) . . ?
C21 C22 C17 121.00(12) . . ?
C4 C3 C2 121.38(11) . . ?
C25 C24 C23 120.96(11) . . ?
C16 C15 C14 125.11(11) . . ?
C22 C21 C20 120.33(12) . . ?
C18 C19 C20 120.54(12) . . ?
C6 C1 C2 120.76(11) . . ?
C27 C28 C23 120.87(12) . . ?
C13 C12 C11 120.36(12) . . ?
C1 C6 C5 120.66(11) . . ?
C7 C14 C15 128.74(11) . . ?
C24 C25 C26 120.20(12) . . ?
C3 C4 C5 120.18(12) . . ?
C21 C20 C19 119.26(12) . . ?
C10 C11 C12 119.65(11) . . ?
C11 C10 C9 120.14(12) . . ?
C12 C13 C8 120.83(12) . . ?
C28 C27 C26 120.29(12) . . ?
C6 C5 C4 119.28(12) . . ?
C27 C26 C25 119.58(12) . . ?


_olex2_date_sample_data_collection 2017-08-23
_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.675
