# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_zhangzhb_0531
_database_code_depnum_ccdc_archive 'CCDC 1483326'
_audit_update_record             
;
2016-06-03 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_audit_creation_date             2016-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 O2'
_chemical_formula_sum            'C22 H18 O2'
_chemical_formula_weight         314.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8686(3)
_cell_length_b                   6.9699(3)
_cell_length_c                   27.0903(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.690(3)
_cell_angle_gamma                90
_cell_volume                     1655.31(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    294.9(3)
_cell_measurement_theta_max      25.7430
_cell_measurement_theta_min      3.8710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            8721
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -14.00   11.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108  -39.0000  -73.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   27.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8858  -99.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8858  -99.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -32.00   -7.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8858   39.0000   81.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108   39.0000   81.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108  178.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega  -98.00  -47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8858  -39.0000  -73.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega  -52.00  -25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0420   38.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670   57.0000 -120.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0353180000
_diffrn_orient_matrix_UB_12      0.0809439000
_diffrn_orient_matrix_UB_13      -0.0127651000
_diffrn_orient_matrix_UB_21      -0.0724740000
_diffrn_orient_matrix_UB_22      -0.0436036000
_diffrn_orient_matrix_UB_23      -0.0004768000
_diffrn_orient_matrix_UB_31      -0.0069452000
_diffrn_orient_matrix_UB_32      0.0435957000
_diffrn_orient_matrix_UB_33      0.0232030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2148
_reflns_number_total             3249
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.028
_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)+(0.0462P)²+0.7599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1434
_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 Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C20(H20), C15(H15), C19(H19), C14(H14), C17(H17), C18(H18),
 C7(H7), C6(H6), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.10230(17) 0.0204(2) 0.41580(6) 0.0472(4) Uani 1 1 d . . . . .
C16 C 0.4236(2) -0.3232(3) 0.42819(8) 0.0420(5) Uani 1 1 d . . . . .
C21 C 0.3458(2) -0.1493(3) 0.41977(7) 0.0393(5) Uani 1 1 d . . . . .
C1 C 0.0242(2) -0.0276(3) 0.36916(8) 0.0403(5) Uani 1 1 d . . . . .
O2 O -0.01637(18) -0.2970(3) 0.45619(6) 0.0621(5) Uani 1 1 d . . . . .
C2 C -0.0790(2) 0.1077(4) 0.34770(9) 0.0457(6) Uani 1 1 d . . . . .
C12 C 0.2032(2) -0.1165(3) 0.44302(8) 0.0393(5) Uani 1 1 d . . . . .
C13 C 0.1195(2) -0.2994(3) 0.45378(8) 0.0431(5) Uani 1 1 d . . . . .
C3 C -0.1656(2) 0.0661(4) 0.30019(9) 0.0519(6) Uani 1 1 d . . . . .
C9 C -0.0357(3) -0.2411(4) 0.29960(8) 0.0535(6) Uani 1 1 d . . . . .
H9 H -0.0202 -0.3566 0.2839 0.064 Uiso 1 1 calc R . . . .
C10 C 0.0478(2) -0.2006(4) 0.34472(8) 0.0466(6) Uani 1 1 d . . . . .
H10 H 0.1207 -0.2874 0.3594 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4062(3) -0.0048(4) 0.39372(8) 0.0515(6) Uani 1 1 d . . . . .
H20 H 0.3540 0.1105 0.3875 0.062 Uiso 1 1 calc R . . . .
C15 C 0.3532(3) -0.4793(4) 0.45177(9) 0.0520(6) Uani 1 1 d . . . . .
H15 H 0.4087 -0.5919 0.4586 0.062 Uiso 1 1 calc R . . . .
C8 C -0.1449(3) -0.1115(4) 0.27631(8) 0.0547(7) Uani 1 1 d . . . . .
C19 C 0.5449(3) -0.0323(5) 0.37689(10) 0.0643(8) Uani 1 1 d . . . . .
H19 H 0.5845 0.0642 0.3589 0.077 Uiso 1 1 calc R . . . .
C14 C 0.2130(3) -0.4708(4) 0.46425(9) 0.0520(6) Uani 1 1 d . . . . .
H14 H 0.1748 -0.5753 0.4798 0.062 Uiso 1 1 calc R . . . .
C17 C 0.5645(3) -0.3463(4) 0.41169(9) 0.0560(7) Uani 1 1 d . . . . .
H17 H 0.6179 -0.4607 0.4178 0.067 Uiso 1 1 calc R . . . .
C18 C 0.6241(3) -0.2006(5) 0.38658(10) 0.0655(8) Uani 1 1 d . . . . .
H18 H 0.7185 -0.2159 0.3761 0.079 Uiso 1 1 calc R . . . .
C22 C 0.2498(3) -0.0220(4) 0.49455(8) 0.0530(6) Uani 1 1 d . . . . .
H22A H 0.3008 0.0972 0.4905 0.080 Uiso 1 1 calc GR . . . .
H22B H 0.3174 -0.1060 0.5155 0.080 Uiso 1 1 calc GR . . . .
H22C H 0.1605 0.0016 0.5097 0.080 Uiso 1 1 calc GR . . . .
C11 C -0.0998(3) 0.2897(4) 0.37529(11) 0.0666(8) Uani 1 1 d . . . . .
H11A H -0.0645 0.2715 0.4102 0.100 Uiso 1 1 calc GR . . . .
H11B H -0.2059 0.3237 0.3705 0.100 Uiso 1 1 calc GR . . . .
H11C H -0.0424 0.3908 0.3628 0.100 Uiso 1 1 calc GR . . . .
C7 C -0.2334(3) -0.1549(6) 0.22923(10) 0.0787(9) Uani 1 1 d . . . . .
H7 H -0.2196 -0.2711 0.2136 0.094 Uiso 1 1 calc R . . . .
C6 C -0.3375(4) -0.0278(7) 0.20721(12) 0.0979(13) Uani 1 1 d . . . . .
H6 H -0.3950 -0.0573 0.1765 0.117 Uiso 1 1 calc R . . . .
C5 C -0.3594(4) 0.1474(7) 0.23007(13) 0.0918(12) Uani 1 1 d . . . . .
H5 H -0.4320 0.2328 0.2145 0.110 Uiso 1 1 calc R . . . .
C4 C -0.2759(3) 0.1957(5) 0.27516(11) 0.0729(9) Uani 1 1 d . . . . .
H4 H -0.2913 0.3139 0.2895 0.087 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
O1 C1 1.387(2) . ?
O1 C12 1.434(2) . ?
C16 C21 1.397(3) . ?
C16 C15 1.450(3) . ?
C16 C17 1.398(3) . ?
C21 C12 1.514(3) . ?
C21 C20 1.383(3) . ?
C1 C2 1.380(3) . ?
C1 C10 1.406(3) . ?
O2 C13 1.217(2) . ?
C2 C3 1.425(3) . ?
C2 C11 1.498(4) . ?
C12 C13 1.525(3) . ?
C12 C22 1.542(3) . ?
C13 C14 1.457(3) . ?
C3 C8 1.421(4) . ?
C3 C4 1.425(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(3) . ?
C9 C8 1.403(3) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.338(3) . ?
C8 C7 1.426(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.372(4) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.372(4) . ?
C18 H18 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.351(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.396(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(4) . ?
C4 H4 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 O1 C12 119.65(17) . . ?
C21 C16 C15 119.2(2) . . ?
C21 C16 C17 119.4(2) . . ?
C17 C16 C15 121.3(2) . . ?
C16 C21 C12 119.10(19) . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 C12 121.0(2) . . ?
O1 C1 C10 123.13(19) . . ?
C2 C1 O1 115.3(2) . . ?
C2 C1 C10 121.6(2) . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 C11 119.5(2) . . ?
C3 C2 C11 122.2(2) . . ?
O1 C12 C21 112.46(17) . . ?
O1 C12 C13 111.78(17) . . ?
O1 C12 C22 104.03(18) . . ?
C21 C12 C13 114.52(18) . . ?
C21 C12 C22 108.30(17) . . ?
C13 C12 C22 104.82(18) . . ?
O2 C13 C12 120.9(2) . . ?
O2 C13 C14 122.7(2) . . ?
C14 C13 C12 116.32(19) . . ?
C2 C3 C4 122.6(3) . . ?
C8 C3 C2 119.9(2) . . ?
C8 C3 C4 117.5(2) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
C1 C10 H10 119.9 . . ?
C9 C10 C1 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C16 C15 H15 118.1 . . ?
C14 C15 C16 123.8(2) . . ?
C14 C15 H15 118.1 . . ?
C3 C8 C7 120.1(3) . . ?
C9 C8 C3 118.9(2) . . ?
C9 C8 C7 121.0(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?

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
O1 C1 C2 C3 -178.74(18) . . . . ?
O1 C1 C2 C11 -0.4(3) . . . . ?
O1 C1 C10 C9 178.1(2) . . . . ?
O1 C12 C13 O2 -25.7(3) . . . . ?
O1 C12 C13 C14 158.35(19) . . . . ?
C16 C21 C12 O1 -154.78(19) . . . . ?
C16 C21 C12 C13 -25.7(3) . . . . ?
C16 C21 C12 C22 90.8(2) . . . . ?
C16 C21 C20 C19 -1.1(3) . . . . ?
C16 C15 C14 C13 0.9(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C21 C16 C15 C14 3.2(4) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
C21 C12 C13 O2 -155.1(2) . . . . ?
C21 C12 C13 C14 29.0(3) . . . . ?
C21 C20 C19 C18 -1.1(4) . . . . ?
C1 O1 C12 C21 70.3(2) . . . . ?
C1 O1 C12 C13 -60.2(2) . . . . ?
C1 O1 C12 C22 -172.74(18) . . . . ?
C1 C2 C3 C8 0.3(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
O2 C13 C14 C15 166.6(2) . . . . ?
C2 C1 C10 C9 -2.3(3) . . . . ?
C2 C3 C8 C9 -1.7(3) . . . . ?
C2 C3 C8 C7 178.8(2) . . . . ?
C2 C3 C4 C5 -178.2(2) . . . . ?
C12 O1 C1 C2 175.06(18) . . . . ?
C12 O1 C1 C10 -5.4(3) . . . . ?
C12 C21 C20 C19 173.8(2) . . . . ?
C12 C13 C14 C15 -17.6(3) . . . . ?
C3 C8 C7 C6 -0.2(4) . . . . ?
C9 C8 C7 C6 -179.6(3) . . . . ?
C10 C1 C2 C3 1.7(3) . . . . ?
C10 C1 C2 C11 -180.0(2) . . . . ?
C10 C9 C8 C3 1.1(4) . . . . ?
C10 C9 C8 C7 -179.4(2) . . . . ?
C20 C21 C12 O1 30.2(3) . . . . ?
C20 C21 C12 C13 159.28(19) . . . . ?
C20 C21 C12 C22 -84.2(2) . . . . ?
C20 C19 C18 C17 2.1(4) . . . . ?
C15 C16 C21 C12 10.2(3) . . . . ?
C15 C16 C21 C20 -174.8(2) . . . . ?
C15 C16 C17 C18 175.7(2) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C8 C9 C10 C1 0.8(3) . . . . ?
C8 C7 C6 C5 0.2(5) . . . . ?
C17 C16 C21 C12 -172.74(19) . . . . ?
C17 C16 C21 C20 2.3(3) . . . . ?
C17 C16 C15 C14 -173.9(2) . . . . ?
C22 C12 C13 O2 86.3(2) . . . . ?
C22 C12 C13 C14 -89.6(2) . . . . ?
C11 C2 C3 C8 -178.0(2) . . . . ?
C11 C2 C3 C4 1.2(3) . . . . ?
C7 C6 C5 C4 0.4(5) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C4 C3 C8 C9 179.1(2) . . . . ?
C4 C3 C8 C7 -0.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-31
_olex2_submission_special_instructions 'No special instructions were received'
