# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cd16107
_database_code_depnum_ccdc_archive 'CCDC 1519965'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 F O'
_chemical_formula_weight         304.35

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   13.585(4)
_cell_length_b                   12.569(3)
_cell_length_c                   9.741(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.741(6)
_cell_angle_gamma                90
_cell_volume                     1592.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    698
_cell_measurement_theta_min      4.506
_cell_measurement_theta_max      45.335

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8863
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2960
_reflns_number_gt                1507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2960
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.51841(14) 0.60523(19) 0.8357(2) 0.1374(9) Uani 1 1 d . . . . .
O1 O 0.01488(12) 0.89281(15) 0.79806(17) 0.0670(5) Uani 1 1 d . . . . .
C1 C 0.14666(16) 1.02886(19) 0.8374(2) 0.0466(6) Uani 1 1 d . . . . .
C2 C 0.13783(19) 1.0641(2) 0.9702(3) 0.0594(7) Uani 1 1 d . . . . .
H2 H 0.0889 1.0334 1.0079 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1996(2) 1.1421(2) 1.0442(3) 0.0667(8) Uani 1 1 d . . . . .
H3 H 0.1926 1.1650 1.1317 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2737(2) 1.1881(2) 0.9894(3) 0.0670(8) Uani 1 1 d . . . . .
H4 H 0.3164 1.2410 1.0412 0.080 Uiso 1 1 calc R U . . .
C5 C 0.28421(18) 1.1565(2) 0.8610(3) 0.0599(7) Uani 1 1 d . . . . .
H5 H 0.3338 1.1885 0.8259 0.072 Uiso 1 1 calc R U . . .
C6 C 0.22110(17) 1.07583(19) 0.7797(3) 0.0494(6) Uani 1 1 d . . . . .
C7 C 0.22981(18) 1.0413(2) 0.6459(3) 0.0569(7) Uani 1 1 d . . . . .
H7 H 0.2779 1.0744 0.6090 0.068 Uiso 1 1 calc R U . . .
C8 C 0.17114(18) 0.9617(2) 0.5679(2) 0.0523(7) Uani 1 1 d . . . . .
C9 C 0.09872(17) 0.91403(19) 0.6269(2) 0.0498(6) Uani 1 1 d . . . . .
C10 C 0.08770(17) 0.94637(19) 0.7542(3) 0.0488(6) Uani 1 1 d . . . . .
C11 C -0.0292(2) 0.8152(2) 0.6879(3) 0.0784(9) Uani 1 1 d . . . . .
H11A H -0.1024 0.8279 0.6484 0.094 Uiso 1 1 calc R U . . .
H11B H -0.0196 0.7441 0.7283 0.094 Uiso 1 1 calc R U . . .
C12 C 0.02362(18) 0.8251(2) 0.5712(3) 0.0647(7) Uani 1 1 d . . . . .
H12A H 0.0587 0.7598 0.5606 0.078 Uiso 1 1 calc R U . . .
H12B H -0.0249 0.8435 0.4799 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1769(2) 0.9286(2) 0.4248(3) 0.0704(8) Uani 1 1 d . . . . .
H13 H 0.1103 0.9299 0.3512 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2648(2) 0.9560(3) 0.3684(3) 0.0870(10) Uani 1 1 d . . . . .
H14A H 0.2490 0.9769 0.2686 0.104 Uiso 1 1 calc R U . . .
H14B H 0.3229 0.9928 0.4323 0.104 Uiso 1 1 calc R U . . .
C15 C 0.2490(2) 0.8424(3) 0.3999(3) 0.0718(8) Uani 1 1 d . . . . .
H15 H 0.2193 0.7994 0.3141 0.086 Uiso 1 1 calc R U . . .
C16 C 0.32166(19) 0.7823(2) 0.5186(3) 0.0600(7) Uani 1 1 d . . . . .
C17 C 0.3876(2) 0.8297(2) 0.6372(3) 0.0746(8) Uani 1 1 d . . . . .
H17 H 0.3875 0.9034 0.6459 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4539(2) 0.7700(3) 0.7438(4) 0.0886(10) Uani 1 1 d . . . . .
H18 H 0.4977 0.8025 0.8240 0.106 Uiso 1 1 calc R U . . .
C19 C 0.4534(3) 0.6644(3) 0.7286(4) 0.0870(10) Uani 1 1 d . . . . .
C20 C 0.3912(3) 0.6136(3) 0.6141(5) 0.0984(11) Uani 1 1 d . . . . .
H20 H 0.3928 0.5399 0.6065 0.118 Uiso 1 1 calc R U . . .
C21 C 0.3255(2) 0.6738(3) 0.5091(4) 0.0823(9) Uani 1 1 d . . . . .
H21 H 0.2825 0.6399 0.4294 0.099 Uiso 1 1 calc R U . . .


_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
F1 C19 1.376(3) . ?
O1 C10 1.363(3) . ?
O1 C11 1.446(3) . ?
C1 C2 1.405(3) . ?
C1 C10 1.414(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.356(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.411(3) . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(3) . ?
C8 C13 1.478(3) . ?
C9 C10 1.353(3) . ?
C9 C12 1.505(3) . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.490(4) . ?
C13 C15 1.527(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.490(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.491(4) . ?
C15 H15 0.9800 . ?
C16 C21 1.368(4) . ?
C16 C17 1.377(3) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.334(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(4) . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 H21 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
C10 O1 C11 106.48(18) . . ?
C2 C1 C10 125.0(2) . . ?
C2 C1 C6 119.5(2) . . ?
C10 C1 C6 115.4(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.6(2) . . ?
C7 C6 C1 119.8(2) . . ?
C5 C6 C1 117.6(2) . . ?
C8 C7 C6 123.3(2) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C8 C9 116.7(2) . . ?
C7 C8 C13 123.4(2) . . ?
C9 C8 C13 119.9(2) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 C12 108.1(2) . . ?
C8 C9 C12 130.5(2) . . ?
C9 C10 O1 114.9(2) . . ?
C9 C10 C1 123.5(2) . . ?
O1 C10 C1 121.7(2) . . ?
O1 C11 C12 108.5(2) . . ?
O1 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C9 C12 C11 102.1(2) . . ?
C9 C12 H12A 111.4 . . ?
C11 C12 H12A 111.4 . . ?
C9 C12 H12B 111.4 . . ?
C11 C12 H12B 111.4 . . ?
H12A C12 H12B 109.2 . . ?
C8 C13 C14 123.2(3) . . ?
C8 C13 C15 124.1(2) . . ?
C14 C13 C15 59.16(18) . . ?
C8 C13 H13 113.3 . . ?
C14 C13 H13 113.3 . . ?
C15 C13 H13 113.3 . . ?
C15 C14 C13 61.63(19) . . ?
C15 C14 H14A 117.6 . . ?
C13 C14 H14A 117.6 . . ?
C15 C14 H14B 117.6 . . ?
C13 C14 H14B 117.6 . . ?
H14A C14 H14B 114.7 . . ?
C14 C15 C16 122.9(3) . . ?
C14 C15 C13 59.21(19) . . ?
C16 C15 C13 123.3(2) . . ?
C14 C15 H15 113.6 . . ?
C16 C15 H15 113.6 . . ?
C13 C15 H15 113.6 . . ?
C21 C16 C17 117.4(3) . . ?
C21 C16 C15 118.8(3) . . ?
C17 C16 C15 123.8(3) . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 123.0(3) . . ?
C18 C19 F1 118.2(4) . . ?
C20 C19 F1 118.9(4) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 121.9(3) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?

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
C10 C1 C2 C3 178.3(2) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C2 C1 C6 C7 -179.6(2) . . . . ?
C10 C1 C6 C7 1.8(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C10 C1 C6 C5 -178.10(19) . . . . ?
C5 C6 C7 C8 178.3(2) . . . . ?
C1 C6 C7 C8 -1.6(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C13 177.2(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C13 C8 C9 C10 -176.5(2) . . . . ?
C7 C8 C9 C12 -179.4(2) . . . . ?
C13 C8 C9 C12 3.7(4) . . . . ?
C8 C9 C10 O1 -179.84(19) . . . . ?
C12 C9 C10 O1 0.1(3) . . . . ?
C8 C9 C10 C1 -0.1(4) . . . . ?
C12 C9 C10 C1 179.8(2) . . . . ?
C11 O1 C10 C9 -0.2(3) . . . . ?
C11 O1 C10 C1 -180.0(2) . . . . ?
C2 C1 C10 C9 -179.6(2) . . . . ?
C6 C1 C10 C9 -1.0(3) . . . . ?
C2 C1 C10 O1 0.1(3) . . . . ?
C6 C1 C10 O1 178.66(19) . . . . ?
C10 O1 C11 C12 0.3(3) . . . . ?
C10 C9 C12 C11 0.1(3) . . . . ?
C8 C9 C12 C11 -180.0(2) . . . . ?
O1 C11 C12 C9 -0.3(3) . . . . ?
C7 C8 C13 C14 17.5(4) . . . . ?
C9 C8 C13 C14 -165.8(2) . . . . ?
C7 C8 C13 C15 90.2(3) . . . . ?
C9 C8 C13 C15 -93.1(3) . . . . ?
C8 C13 C14 C15 112.9(3) . . . . ?
C13 C14 C15 C16 -112.0(3) . . . . ?
C8 C13 C15 C14 -111.5(3) . . . . ?
C8 C13 C15 C16 -0.1(4) . . . . ?
C14 C13 C15 C16 111.4(3) . . . . ?
C14 C15 C16 C21 -155.5(3) . . . . ?
C13 C15 C16 C21 132.3(3) . . . . ?
C14 C15 C16 C17 23.1(4) . . . . ?
C13 C15 C16 C17 -49.2(4) . . . . ?
C21 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C17 C18 -179.6(2) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C17 C18 C19 F1 -179.1(2) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
F1 C19 C20 C21 178.9(3) . . . . ?
C17 C16 C21 C20 0.9(4) . . . . ?
C15 C16 C21 C20 179.5(3) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_dm16314
_database_code_depnum_ccdc_archive 'CCDC 1519966'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-24
_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         'C23 H26 O'
_chemical_formula_sum            'C23 H26 O'
_chemical_formula_weight         318.44
_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                   12.3103(16)
_cell_length_b                   20.299(3)
_cell_length_c                   6.9248(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.884(3)
_cell_angle_gamma                90
_cell_volume                     1721.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2974
_cell_measurement_temperature    130
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0524 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.9156.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.492
_diffrn_reflns_theta_min         1.663
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3718
_reflns_number_total             5226
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.330
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+0.2333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1330
_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:
 C13(H13), C14(H14), C16(H16), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.033
;
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 1.21170(8) 0.56648(5) 0.21152(13) 0.0246(2) Uani 1 1 d . . . . .
C1 C 1.13381(10) 0.59160(6) 0.07583(18) 0.0183(2) Uani 1 1 d . . . . .
C2 C 1.16084(10) 0.62706(6) -0.08884(18) 0.0180(2) Uani 1 1 d . . . . .
C3 C 1.26930(11) 0.63937(6) -0.12950(19) 0.0219(3) Uani 1 1 d . . . . .
H3 H 1.3276 0.6234 -0.0465 0.026 Uiso 1 1 calc R . . . .
C4 C 1.28867(11) 0.67473(7) -0.2910(2) 0.0253(3) Uani 1 1 d . . . . .
H4 H 1.3601 0.6824 -0.3176 0.030 Uiso 1 1 calc R . . . .
C5 C 1.20093(12) 0.69950(7) -0.4169(2) 0.0259(3) Uani 1 1 d . . . . .
H5 H 1.2149 0.7236 -0.5260 0.031 Uiso 1 1 calc R . . . .
C6 C 1.09509(11) 0.68836(6) -0.37973(19) 0.0232(3) Uani 1 1 d . . . . .
H6 H 1.0381 0.7054 -0.4635 0.028 Uiso 1 1 calc R . . . .
C7 C 1.07094(10) 0.65118(6) -0.21548(18) 0.0184(2) Uani 1 1 d . . . . .
C8 C 0.96186(10) 0.63797(6) -0.17645(18) 0.0189(2) Uani 1 1 d . . . . .
H8 H 0.9043 0.6536 -0.2616 0.023 Uiso 1 1 calc R . . . .
C9 C 0.93926(10) 0.60239(6) -0.01477(17) 0.0170(2) Uani 1 1 d . . . . .
C10 C 1.02877(10) 0.57990(6) 0.11284(17) 0.0177(2) Uani 1 1 d . . . . .
C11 C 1.03014(11) 0.54202(7) 0.30039(18) 0.0219(3) Uani 1 1 d . . . . .
H11A H 0.9936 0.4998 0.2807 0.026 Uiso 1 1 calc R . . . .
H11B H 0.9961 0.5669 0.3976 0.026 Uiso 1 1 calc R . . . .
C12 C 1.15377(12) 0.53323(7) 0.3580(2) 0.0255(3) Uani 1 1 d . . . . .
H12A H 1.1741 0.5523 0.4850 0.031 Uiso 1 1 calc R . . . .
H12B H 1.1724 0.4868 0.3633 0.031 Uiso 1 1 calc R . . . .
C13 C 0.82728(10) 0.58574(6) 0.03355(17) 0.0174(2) Uani 1 1 d . . . . .
H13 H 0.8162 0.5391 0.0621 0.021 Uiso 1 1 calc R . . . .
C14 C 0.72655(10) 0.62090(6) -0.05759(17) 0.0180(2) Uani 1 1 d . . . . .
H14 H 0.7403 0.6567 -0.1468 0.022 Uiso 1 1 calc R . . . .
C15 C 0.61624(10) 0.58622(7) -0.10049(18) 0.0209(3) Uani 1 1 d . . . . .
H15A H 0.6270 0.5449 -0.1663 0.025 Uiso 1 1 calc R . . . .
H15B H 0.5684 0.6135 -0.1870 0.025 Uiso 1 1 calc R . . . .
C16 C 0.56143(10) 0.57250(6) 0.08431(18) 0.0202(3) Uani 1 1 d . . . . .
H16 H 0.4893 0.5517 0.0631 0.024 Uiso 1 1 calc R . . . .
C17 C 0.56801(10) 0.63361(6) 0.22275(18) 0.0185(2) Uani 1 1 d . . . . .
C18 C 0.68660(10) 0.60772(6) 0.29179(18) 0.0190(3) Uani 1 1 d . . . . .
H18 H 0.7101 0.6141 0.4301 0.023 Uiso 1 1 calc R . . . .
C19 C 0.76558(10) 0.63352(6) 0.15415(17) 0.0167(2) Uani 1 1 d . . . . .
C20 C 0.82046(11) 0.69774(6) 0.2162(2) 0.0245(3) Uani 1 1 d . . . . .
H20A H 0.8624 0.7132 0.1157 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.8679 0.6910 0.3334 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.7660 0.7299 0.2389 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.64326(11) 0.53784(6) 0.2361(2) 0.0233(3) Uani 1 1 d . . . . .
H21A H 0.6957 0.5097 0.1805 0.028 Uiso 1 1 calc R . . . .
H21B H 0.6095 0.5154 0.3382 0.028 Uiso 1 1 calc R . . . .
C22 C 0.49033(12) 0.62736(7) 0.38031(19) 0.0268(3) Uani 1 1 d . . . . .
H22A H 0.5093 0.6594 0.4800 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.4962 0.5840 0.4354 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.4167 0.6348 0.3245 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.55155(11) 0.70170(6) 0.13118(19) 0.0225(3) Uani 1 1 d . . . . .
H23A H 0.4782 0.7054 0.0700 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.6021 0.7077 0.0359 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.5639 0.7348 0.2300 0.034 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
O1 C1 1.3702(15) . ?
O1 C12 1.4634(16) . ?
C1 C2 1.4166(17) . ?
C1 C10 1.3647(17) . ?
C2 C3 1.4148(18) . ?
C2 C7 1.4264(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3700(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3726(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.4215(17) . ?
C7 C8 1.4221(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.3844(17) . ?
C9 C10 1.4156(17) . ?
C9 C13 1.4903(17) . ?
C10 C11 1.5079(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.544(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C14 1.5116(17) . ?
C13 C19 1.5314(17) . ?
C14 H14 0.9800 . ?
C14 C15 1.5314(17) . ?
C14 C19 1.5173(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5322(18) . ?
C16 H16 0.9800 . ?
C16 C17 1.5648(17) . ?
C16 C21 1.5483(18) . ?
C17 C18 1.5789(18) . ?
C17 C22 1.5280(18) . ?
C17 C23 1.5254(18) . ?
C18 H18 0.9800 . ?
C18 C19 1.5226(17) . ?
C18 C21 1.5502(18) . ?
C19 C20 1.5102(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C1 O1 C12 106.89(10) . . ?
O1 C1 C2 122.38(11) . . ?
C10 C1 O1 114.60(11) . . ?
C10 C1 C2 123.02(12) . . ?
C1 C2 C7 115.97(11) . . ?
C3 C2 C1 123.66(12) . . ?
C3 C2 C7 120.37(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.11(13) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.36(12) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.47(12) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.19(13) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 117.48(12) . . ?
C6 C7 C8 122.08(12) . . ?
C8 C7 C2 120.43(11) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.61(12) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 117.71(11) . . ?
C8 C9 C13 124.55(11) . . ?
C10 C9 C13 117.74(11) . . ?
C1 C10 C9 121.24(11) . . ?
C1 C10 C11 108.86(11) . . ?
C9 C10 C11 129.90(11) . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C10 C11 C12 101.85(10) . . ?
H11A C11 H11B 109.3 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
O1 C12 C11 107.76(10) . . ?
O1 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C9 C13 H13 114.5 . . ?
C9 C13 C14 122.49(10) . . ?
C9 C13 C19 120.04(10) . . ?
C14 C13 H13 114.5 . . ?
C14 C13 C19 59.81(8) . . ?
C19 C13 H13 114.5 . . ?
C13 C14 H14 115.2 . . ?
C13 C14 C15 122.49(11) . . ?
C13 C14 C19 60.74(8) . . ?
C15 C14 H14 115.2 . . ?
C19 C14 H14 115.2 . . ?
C19 C14 C15 116.86(10) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.29(10) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16 115.0 . . ?
C15 C16 C17 111.59(10) . . ?
C15 C16 C21 109.75(11) . . ?
C17 C16 H16 115.0 . . ?
C21 C16 H16 115.0 . . ?
C21 C16 C17 87.43(9) . . ?
C16 C17 C18 84.82(9) . . ?
C22 C17 C16 112.01(11) . . ?
C22 C17 C18 112.52(10) . . ?
C23 C17 C16 117.86(10) . . ?
C23 C17 C18 120.45(11) . . ?
C23 C17 C22 107.81(11) . . ?
C17 C18 H18 115.0 . . ?
C19 C18 C17 109.02(10) . . ?
C19 C18 H18 115.0 . . ?
C19 C18 C21 112.62(10) . . ?
C21 C18 C17 86.87(9) . . ?
C21 C18 H18 115.0 . . ?
C14 C19 C13 59.45(8) . . ?
C14 C19 C18 112.80(10) . . ?
C18 C19 C13 120.51(10) . . ?
C20 C19 C13 118.00(11) . . ?
C20 C19 C14 120.58(11) . . ?
C20 C19 C18 114.50(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 C18 86.36(9) . . ?
C16 C21 H21A 114.3 . . ?
C16 C21 H21B 114.3 . . ?
C18 C21 H21A 114.3 . . ?
C18 C21 H21B 114.3 . . ?
H21A C21 H21B 111.4 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 0.51(19) . . . . ?
O1 C1 C2 C7 -178.93(11) . . . . ?
O1 C1 C10 C9 -179.58(11) . . . . ?
O1 C1 C10 C11 0.64(15) . . . . ?
C1 O1 C12 C11 -1.37(14) . . . . ?
C1 C2 C3 C4 -179.29(12) . . . . ?
C1 C2 C7 C6 178.51(11) . . . . ?
C1 C2 C7 C8 -1.53(17) . . . . ?
C1 C10 C11 C12 -1.39(14) . . . . ?
C2 C1 C10 C9 0.67(19) . . . . ?
C2 C1 C10 C11 -179.11(11) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 C7 C8 C9 0.84(19) . . . . ?
C3 C2 C7 C6 -0.94(18) . . . . ?
C3 C2 C7 C8 179.01(12) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C2 1.22(19) . . . . ?
C5 C6 C7 C8 -178.73(13) . . . . ?
C6 C7 C8 C9 -179.20(12) . . . . ?
C7 C2 C3 C4 0.12(19) . . . . ?
C7 C8 C9 C10 0.64(18) . . . . ?
C7 C8 C9 C13 -178.94(11) . . . . ?
C8 C9 C10 C1 -1.39(18) . . . . ?
C8 C9 C10 C11 178.33(12) . . . . ?
C8 C9 C13 C14 -16.97(19) . . . . ?
C8 C9 C13 C19 -88.28(16) . . . . ?
C9 C10 C11 C12 178.86(12) . . . . ?
C9 C13 C14 C15 146.66(12) . . . . ?
C9 C13 C14 C19 -108.43(13) . . . . ?
C9 C13 C19 C14 112.43(13) . . . . ?
C9 C13 C19 C18 -147.52(11) . . . . ?
C9 C13 C19 C20 1.62(17) . . . . ?
C10 C1 C2 C3 -179.76(12) . . . . ?
C10 C1 C2 C7 0.80(18) . . . . ?
C10 C9 C13 C14 163.46(11) . . . . ?
C10 C9 C13 C19 92.14(14) . . . . ?
C10 C11 C12 O1 1.65(13) . . . . ?
C12 O1 C1 C2 -179.77(11) . . . . ?
C12 O1 C1 C10 0.48(15) . . . . ?
C13 C9 C10 C1 178.21(11) . . . . ?
C13 C9 C10 C11 -2.06(19) . . . . ?
C13 C14 C15 C16 73.20(14) . . . . ?
C13 C14 C19 C18 -113.04(11) . . . . ?
C13 C14 C19 C20 106.52(13) . . . . ?
C14 C13 C19 C18 100.05(12) . . . . ?
C14 C13 C19 C20 -110.81(12) . . . . ?
C14 C15 C16 C17 44.66(14) . . . . ?
C14 C15 C16 C21 -50.55(14) . . . . ?
C15 C14 C19 C13 113.98(12) . . . . ?
C15 C14 C19 C18 0.94(15) . . . . ?
C15 C14 C19 C20 -139.50(12) . . . . ?
C15 C16 C17 C18 -82.18(11) . . . . ?
C15 C16 C17 C22 165.60(11) . . . . ?
C15 C16 C17 C23 39.67(16) . . . . ?
C15 C16 C21 C18 83.47(11) . . . . ?
C16 C17 C18 C19 84.82(11) . . . . ?
C16 C17 C18 C21 -28.05(9) . . . . ?
C17 C16 C21 C18 -28.57(9) . . . . ?
C17 C18 C19 C13 -117.42(12) . . . . ?
C17 C18 C19 C14 -50.52(13) . . . . ?
C17 C18 C19 C20 92.42(12) . . . . ?
C17 C18 C21 C16 28.31(9) . . . . ?
C19 C13 C14 C15 -104.91(13) . . . . ?
C19 C14 C15 C16 2.28(16) . . . . ?
C19 C18 C21 C16 -81.01(11) . . . . ?
C21 C16 C17 C18 28.07(9) . . . . ?
C21 C16 C17 C22 -84.15(12) . . . . ?
C21 C16 C17 C23 149.92(12) . . . . ?
C21 C18 C19 C13 -22.78(16) . . . . ?
C21 C18 C19 C14 44.12(14) . . . . ?
C21 C18 C19 C20 -172.93(11) . . . . ?
C22 C17 C18 C19 -163.48(10) . . . . ?
C22 C17 C18 C21 83.65(12) . . . . ?
C23 C17 C18 C19 -34.59(15) . . . . ?
C23 C17 C18 C21 -147.45(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
