# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_5001
_database_code_depnum_ccdc_archive 'CCDC 1054274'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_audit_creation_date             2015-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H22 O2'
_chemical_formula_sum            'C32 H22 O2'
_chemical_formula_weight         438.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   4.03807(14)
_cell_length_b                   9.6563(2)
_cell_length_c                   14.1332(3)
_cell_angle_alpha                78.700(2)
_cell_angle_beta                 86.786(2)
_cell_angle_gamma                84.501(2)
_cell_volume                     537.53(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12885
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      73.7480
_cell_measurement_theta_min      4.6680
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.191
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931   38.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega -122.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931  -19.0000  -60.0000 127

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931   38.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931 -129.0000 -123.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -94.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   24.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -94.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -45.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega  127.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  125.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   53.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775 -125.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 10 omega   52.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -45.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -45.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   90.00  165.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   30.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 13 omega   75.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -94.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -30.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -45.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   30.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931  -77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 18 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931  -57.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega    7.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931   77.0000   30.0000 113

#__ type_ start__ end____ width___ exp.time_
 20 omega    1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 21 omega   23.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -94.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 22 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 23 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 25 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   30.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 26 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 27 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 28 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 29 omega -115.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931 -140.0000   63.0000 51

#__ type_ start__ end____ width___ exp.time_
 30 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931  125.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega -120.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7931  -77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 32 omega    7.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931   77.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
 33 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 35 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 36 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 37 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 38 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 39 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 40 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 41 omega   23.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931 -125.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 42 omega    7.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 43 omega   14.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931   38.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
 44 omega   14.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931   38.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 45 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 46 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 47 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 48 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 49 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 50 omega   23.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775  -94.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 51 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 52 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 53 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000 -150.0000 179

#__ type_ start__ end____ width___ exp.time_
 54 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000  -90.0000 179

#__ type_ start__ end____ width___ exp.time_
 55 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000 -180.0000 179

#__ type_ start__ end____ width___ exp.time_
 56 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000 -120.0000 179

#__ type_ start__ end____ width___ exp.time_
 57 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
 58 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 59 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 60 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 61 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 62 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 63 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 64 omega   77.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   61.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 65 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000  -30.0000 179

#__ type_ start__ end____ width___ exp.time_
 66 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000   30.0000 179

#__ type_ start__ end____ width___ exp.time_
 67 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000  -60.0000 179

#__ type_ start__ end____ width___ exp.time_
 68 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000    0.0000 179

#__ type_ start__ end____ width___ exp.time_
 69 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000 -120.0000 160

#__ type_ start__ end____ width___ exp.time_
 70 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 71 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 72 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000 -180.0000 160

#__ type_ start__ end____ width___ exp.time_
 73 omega   80.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   45.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 74 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000 -150.0000 160

#__ type_ start__ end____ width___ exp.time_
 75 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 76 omega   74.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775   77.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 77 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000  150.0000 179

#__ type_ start__ end____ width___ exp.time_
 78 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000  120.0000 179

#__ type_ start__ end____ width___ exp.time_
 79 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000   60.0000 179

#__ type_ start__ end____ width___ exp.time_
 80 omega  -49.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7931    0.0000   90.0000 179

#__ type_ start__ end____ width___ exp.time_
 81 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000  -60.0000 160

#__ type_ start__ end____ width___ exp.time_
 82 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000  -30.0000 160

#__ type_ start__ end____ width___ exp.time_
 83 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000  -90.0000 160

#__ type_ start__ end____ width___ exp.time_
 84 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000   30.0000 160

#__ type_ start__ end____ width___ exp.time_
 85 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000   60.0000 160

#__ type_ start__ end____ width___ exp.time_
 86 omega   18.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
 87 omega   18.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3775    0.0000    0.0000 160
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1341908000
_diffrn_orient_matrix_UB_12      -0.1423437000
_diffrn_orient_matrix_UB_13      -0.0050305000
_diffrn_orient_matrix_UB_21      -0.0074135000
_diffrn_orient_matrix_UB_22      -0.0403838000
_diffrn_orient_matrix_UB_23      0.1110485000
_diffrn_orient_matrix_UB_31      -0.3592365000
_diffrn_orient_matrix_UB_32      0.0691139000
_diffrn_orient_matrix_UB_33      0.0041243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1681
_reflns_number_total             1892
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.053
_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)+(0.0647P)²+0.1455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1132
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1542(3) 0.92287(13) 0.43017(8) 0.0239(3) Uani 1 1 d . . . . .
C2 C -0.0083(3) 0.85145(13) 0.51448(8) 0.0246(3) Uani 1 1 d . . . . .
C3 C -0.0276(3) 0.70145(14) 0.53118(9) 0.0293(3) Uani 1 1 d . . . . .
H3 H 0.0770 0.6489 0.4858 0.035 Uiso 1 1 calc R . . . .
C4 C -0.1922(4) 0.63217(14) 0.61034(9) 0.0324(3) Uani 1 1 d . . . . .
H4 H -0.1976 0.5322 0.6205 0.039 Uiso 1 1 calc R . . . .
C5 C -0.3556(4) 0.70943(15) 0.67758(9) 0.0324(3) Uani 1 1 d . . . . .
H5 H -0.4747 0.6610 0.7320 0.039 Uiso 1 1 calc R . . . .
C6 C -0.3436(3) 0.85152(14) 0.66500(9) 0.0287(3) Uani 1 1 d . . . . .
H6 H -0.4558 0.9012 0.7109 0.034 Uiso 1 1 calc R . . . .
C7 C -0.1660(3) 0.92873(13) 0.58420(8) 0.0243(3) Uani 1 1 d . . . . .
C8 C 0.3156(3) 0.83923(13) 0.36034(9) 0.0262(3) Uani 1 1 d . . . . .
H8 H 0.4749 0.7633 0.3843 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2558(3) 0.86173(13) 0.26662(9) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.0962 0.9378 0.2432 0.031 Uiso 1 1 calc R . . . .
C10 C 0.4128(3) 0.78011(13) 0.19583(9) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.3440(3) 0.82615(13) 0.09848(9) 0.0261(3) Uani 1 1 d . . . . .
H11 H 0.1990 0.9092 0.0791 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4869(3) 0.75100(14) 0.02955(9) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.6968(3) 0.62908(14) 0.05709(10) 0.0300(3) Uani 1 1 d . . . . .
H13 H 0.7933 0.5782 0.0098 0.036 Uiso 1 1 calc R . . . .
C14 C 0.7658(3) 0.58162(14) 0.15329(10) 0.0308(3) Uani 1 1 d . . . . .
H14 H 0.9084 0.4977 0.1723 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6266(3) 0.65673(13) 0.22173(9) 0.0272(3) Uani 1 1 d . . . . .
H15 H 0.6768 0.6240 0.2877 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4148(4) 0.79618(15) -0.07373(10) 0.0360(4) Uani 1 1 d . . . . .
H16 H 0.5417 0.7473 -0.1176 0.043 Uiso 1 1 calc R . . . .
O1 O 0.2123(3) 0.88827(12) -0.10726(7) 0.0506(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4153(17) . ?
C1 C7 1.4125(18) 2_576 ?
C1 C8 1.4801(18) . ?
C2 C3 1.4302(18) . ?
C2 C7 1.4352(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3599(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.4172(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3537(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.4323(18) . ?
C7 C1 1.4125(18) 2_576 ?
C8 H8 0.9500 . ?
C8 C9 1.3316(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.4720(17) . ?
C10 C11 1.3954(18) . ?
C10 C15 1.4021(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3937(18) . ?
C12 C13 1.3865(19) . ?
C12 C16 1.4764(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3834(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 O1 1.1928(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 118.97(11) . . ?
C7 C1 C2 119.42(12) 2_576 . ?
C7 C1 C8 121.59(11) 2_576 . ?
C1 C2 C3 121.03(12) . . ?
C1 C2 C7 120.63(11) . . ?
C3 C2 C7 118.32(11) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.63(12) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.86(12) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.66(12) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.57(12) . . ?
C7 C6 H6 119.2 . . ?
C1 C7 C2 119.94(11) 2_576 . ?
C1 C7 C6 122.09(12) 2_576 . ?
C6 C7 C2 117.92(11) . . ?
C1 C8 H8 117.4 . . ?
C9 C8 C1 125.30(12) . . ?
C9 C8 H8 117.4 . . ?
C8 C9 H9 116.8 . . ?
C8 C9 C10 126.30(12) . . ?
C10 C9 H9 116.8 . . ?
C11 C10 C9 118.81(12) . . ?
C11 C10 C15 118.19(12) . . ?
C15 C10 C9 123.01(11) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.35(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C16 121.50(12) . . ?
C13 C12 C11 120.34(12) . . ?
C13 C12 C16 118.15(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.01(12) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.75(13) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.37(12) . . ?
C14 C15 H15 119.3 . . ?
C12 C16 H16 116.9 . . ?
O1 C16 C12 126.13(13) . . ?
O1 C16 H16 116.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
