# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_17091202
_database_code_depnum_ccdc_archive 'CCDC 1885292'
loop_
_audit_author_name
_audit_author_address
'Zhu Mao'
;Sun Yat-sen University
China
;
_audit_update_record             
;
2018-12-15 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        o-Cz
_chemical_formula_moiety         'C25 H17 N O'
_chemical_formula_sum            'C25 H17 N O'
_chemical_formula_weight         347.39
_chemical_melting_point          427.15
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     2CzCH
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'
N N 0.0311 0.0180 '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      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                   11.5634(2)
_cell_length_b                   15.7484(2)
_cell_length_c                   10.0607(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.1930(10)
_cell_angle_gamma                90
_cell_volume                     1821.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7587
_cell_measurement_temperature    275(6)
_cell_measurement_theta_max      74.0200
_cell_measurement_theta_min      5.2340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11841
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.172
_diffrn_reflns_theta_min         3.845
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      275(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  82.00   1.00    1.78    --   41.89 -19.00 120.00  116
  2  ω     26.00  94.00   1.00    7.11    --  107.79 -94.00 120.00   68
  3  ω     77.00 109.00   1.00    7.11    --  107.79 -94.00 150.00   32
  4  ω     49.00 115.00   1.00    7.11    --  107.79 -45.00  90.00   66
  5  ω     73.00 107.00   1.00    7.11    --  107.79 -94.00  30.00   34
  6  ω     60.00 108.00   1.00    7.11    --  107.79 -94.00 -30.00   48
  7  ω     79.00 106.00   1.00    7.11    --  107.79 -94.00-120.00   27
  8  ω     35.00  62.00   1.00    7.11    --  107.79 -94.00-120.00   27
  9  ω     25.00  82.00   1.00    7.11    --  107.79 -94.00 -90.00   57
 10  ω     36.00 124.00   1.00    7.11    --  107.79 -45.00 -90.00   88
 11  ω     94.00 178.00   1.00    7.11    --  107.79  30.00-120.00   84
 12  ω    126.00 168.00   1.00    7.11    --  107.79  77.00  60.00   42
 13  ω    116.00 169.00   1.00    7.11    --  107.79 116.00 179.00   53
 14  ω      2.00  83.00   1.00    1.78    --   41.89 -99.00 150.00   81
 15  ω     24.00  73.00   1.00    1.78    --   41.89-125.00  90.00   49
 16  ω      3.00  29.00   1.00    1.78    --   41.89 -99.00  60.00   26
 17  ω     66.00 172.00   1.00    7.11    --  107.79  15.00-180.00  106
 18  ω   -118.00  -9.00   1.00    1.78    --  -41.89 -77.00 -60.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0879864000
_diffrn_orient_matrix_UB_12      -0.0595847000
_diffrn_orient_matrix_UB_13      0.0572813000
_diffrn_orient_matrix_UB_21      -0.0782379000
_diffrn_orient_matrix_UB_22      0.0766764000
_diffrn_orient_matrix_UB_23      0.0227498000
_diffrn_orient_matrix_UB_31      -0.0639842000
_diffrn_orient_matrix_UB_32      -0.0117880000
_diffrn_orient_matrix_UB_33      -0.1411571000
_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                3335
_reflns_number_total             3644
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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         0.153
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.057
_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)+(0.0680P)²+0.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1203
_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:
 C009(H009), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_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
N001 N 0.28585(8) 0.33845(6) 0.34530(9) 0.0497(2) Uani 1 1 d . . . . .
O002 O 0.35925(12) 0.46136(9) 0.02285(9) 0.0973(4) Uani 1 1 d . . . . .
C003 C 0.26587(9) 0.36510(7) 0.47307(11) 0.0496(3) Uani 1 1 d . . . . .
C004 C 0.39806(9) 0.32675(7) 0.30257(11) 0.0513(3) Uani 1 1 d . . . . .
C005 C 0.31333(10) 0.51380(7) 0.22922(11) 0.0555(3) Uani 1 1 d . . . . .
C006 C 0.18043(9) 0.34035(7) 0.26353(12) 0.0521(3) Uani 1 1 d . . . . .
C007 C 0.14723(10) 0.38512(8) 0.47226(12) 0.0562(3) Uani 1 1 d . . . . .
C008 C 0.09276(10) 0.36821(7) 0.33921(12) 0.0561(3) Uani 1 1 d . . . . .
C009 C 0.36239(11) 0.53091(7) 0.35798(12) 0.0572(3) Uani 1 1 d . . . . .
H009 H 0.4297 0.5026 0.3921 0.069 Uiso 1 1 calc R . . . .
C00A C 0.36798(12) 0.45252(9) 0.14332(11) 0.0628(3) Uani 1 1 d . . . . .
C00B C 0.34442(11) 0.37436(8) 0.58610(11) 0.0585(3) Uani 1 1 d . . . . .
H00B H 0.4225 0.3603 0.5853 0.070 Uiso 1 1 calc R . . . .
C00C C 0.43781(11) 0.38006(8) 0.20649(11) 0.0576(3) Uani 1 1 d . . . . .
C00D C 0.46757(11) 0.26084(8) 0.35691(13) 0.0616(3) Uani 1 1 d . . . . .
H00D H 0.4404 0.2250 0.4201 0.074 Uiso 1 1 calc R . . . .
C00E C 0.15775(12) 0.31813(9) 0.12994(14) 0.0664(3) Uani 1 1 d . . . . .
H00E H 0.2167 0.2998 0.0808 0.080 Uiso 1 1 calc R . . . .
C00F C 0.30237(14) 0.40523(10) 0.70007(12) 0.0726(4) Uani 1 1 d . . . . .
H00F H 0.3532 0.4125 0.7774 0.087 Uiso 1 1 calc R . . . .
C00G C -0.02134(11) 0.37346(10) 0.27804(16) 0.0729(4) Uani 1 1 d . . . . .
H00G H -0.0810 0.3914 0.3264 0.087 Uiso 1 1 calc R . . . .
C00H C 0.31269(13) 0.58949(9) 0.43631(15) 0.0714(4) Uani 1 1 d . . . . .
H00H H 0.3466 0.6008 0.5226 0.086 Uiso 1 1 calc R . . . .
C00I C 0.10811(13) 0.41629(10) 0.58919(14) 0.0748(4) Uani 1 1 d . . . . .
H00I H 0.0303 0.4306 0.5910 0.090 Uiso 1 1 calc R . . . .
C00J C 0.57719(12) 0.24836(10) 0.31722(17) 0.0763(4) Uani 1 1 d . . . . .
H00J H 0.6241 0.2047 0.3547 0.092 Uiso 1 1 calc R . . . .
C00K C 0.21230(13) 0.55681(10) 0.18049(16) 0.0748(4) Uani 1 1 d . . . . .
H00K H 0.1780 0.5463 0.0942 0.090 Uiso 1 1 calc R . . . .
C00L C 0.54796(13) 0.36524(10) 0.16617(15) 0.0756(4) Uani 1 1 d . . . . .
H00L H 0.5750 0.3994 0.1007 0.091 Uiso 1 1 calc R . . . .
C00M C 0.61677(13) 0.30047(11) 0.22253(17) 0.0822(5) Uani 1 1 d . . . . .
H00M H 0.6906 0.2920 0.1962 0.099 Uiso 1 1 calc R . . . .
C00N C 0.18547(16) 0.42567(11) 0.70142(14) 0.0831(4) Uani 1 1 d . . . . .
H00N H 0.1594 0.4460 0.7797 0.100 Uiso 1 1 calc R . . . .
C00O C 0.21323(14) 0.63108(9) 0.38671(19) 0.0831(4) Uani 1 1 d . . . . .
H00O H 0.1796 0.6705 0.4396 0.100 Uiso 1 1 calc R . . . .
C00P C 0.04383(14) 0.32430(11) 0.07290(16) 0.0807(4) Uani 1 1 d . . . . .
H00P H 0.0257 0.3096 -0.0165 0.097 Uiso 1 1 calc R . . . .
C00Q C -0.04413(13) 0.35190(11) 0.14613(18) 0.0835(4) Uani 1 1 d . . . . .
H00Q H -0.1198 0.3558 0.1048 0.100 Uiso 1 1 calc R . . . .
C00R C 0.16304(14) 0.61497(11) 0.2599(2) 0.0877(5) Uani 1 1 d . . . . .
H00R H 0.0954 0.6434 0.2271 0.105 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
N001 C003 1.3950(14) . ?
N001 C004 1.4222(14) . ?
N001 C006 1.3955(14) . ?
O002 C00A 1.2134(15) . ?
C003 C007 1.4068(16) . ?
C003 C00B 1.3845(16) . ?
C004 C00C 1.3950(17) . ?
C004 C00D 1.3883(17) . ?
C005 C009 1.3835(16) . ?
C005 C00A 1.4817(18) . ?
C005 C00K 1.3930(18) . ?
C006 C008 1.4023(17) . ?
C006 C00E 1.3862(17) . ?
C007 C008 1.4413(17) . ?
C007 C00I 1.3944(18) . ?
C008 C00G 1.3968(17) . ?
C009 H009 0.9300 . ?
C009 C00H 1.3785(18) . ?
C00A C00C 1.4991(19) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.3811(18) . ?
C00C C00L 1.3975(18) . ?
C00D H00D 0.9300 . ?
C00D C00J 1.3835(19) . ?
C00E H00E 0.9300 . ?
C00E C00P 1.382(2) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.391(2) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.368(2) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.370(2) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.371(2) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.373(2) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.378(2) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.378(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.367(2) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.389(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 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
C003 N001 C004 124.39(9) . . ?
C003 N001 C006 108.41(9) . . ?
C006 N001 C004 126.30(9) . . ?
N001 C003 C007 108.69(10) . . ?
C00B C003 N001 129.00(10) . . ?
C00B C003 C007 122.28(11) . . ?
C00C C004 N001 120.73(10) . . ?
C00D C004 N001 119.09(11) . . ?
C00D C004 C00C 120.18(11) . . ?
C009 C005 C00A 121.02(11) . . ?
C009 C005 C00K 118.59(13) . . ?
C00K C005 C00A 120.38(12) . . ?
N001 C006 C008 108.86(10) . . ?
C00E C006 N001 128.90(11) . . ?
C00E C006 C008 122.22(11) . . ?
C003 C007 C008 106.99(10) . . ?
C00I C007 C003 118.62(12) . . ?
C00I C007 C008 134.39(12) . . ?
C006 C008 C007 107.03(10) . . ?
C00G C008 C006 118.88(13) . . ?
C00G C008 C007 134.08(13) . . ?
C005 C009 H009 119.6 . . ?
C00H C009 C005 120.76(12) . . ?
C00H C009 H009 119.6 . . ?
O002 C00A C005 120.87(13) . . ?
O002 C00A C00C 119.60(13) . . ?
C005 C00A C00C 119.51(9) . . ?
C003 C00B H00B 121.3 . . ?
C00F C00B C003 117.41(12) . . ?
C00F C00B H00B 121.3 . . ?
C004 C00C C00A 123.31(11) . . ?
C004 C00C C00L 118.64(13) . . ?
C00L C00C C00A 118.04(12) . . ?
C004 C00D H00D 119.9 . . ?
C00J C00D C004 120.14(13) . . ?
C00J C00D H00D 119.9 . . ?
C006 C00E H00E 121.4 . . ?
C00P C00E C006 117.18(14) . . ?
C00P C00E H00E 121.4 . . ?
C00B C00F H00F 119.4 . . ?
C00B C00F C00N 121.27(13) . . ?
C00N C00F H00F 119.4 . . ?
C008 C00G H00G 120.4 . . ?
C00Q C00G C008 119.13(14) . . ?
C00Q C00G H00G 120.4 . . ?
C009 C00H H00H 120.1 . . ?
C00O C00H C009 119.81(15) . . ?
C00O C00H H00H 120.1 . . ?
C007 C00I H00I 120.3 . . ?
C00N C00I C007 119.38(13) . . ?
C00N C00I H00I 120.3 . . ?
C00D C00J H00J 120.0 . . ?
C00M C00J C00D 119.99(14) . . ?
C00M C00J H00J 120.0 . . ?
C005 C00K H00K 119.9 . . ?
C00R C00K C005 120.16(14) . . ?
C00R C00K H00K 119.9 . . ?
C00C C00L H00L 119.7 . . ?
C00M C00L C00C 120.55(14) . . ?
C00M C00L H00L 119.7 . . ?
C00J C00M C00L 120.48(13) . . ?
C00J C00M H00M 119.8 . . ?
C00L C00M H00M 119.8 . . ?
C00F C00N H00N 119.5 . . ?
C00I C00N C00F 121.03(12) . . ?
C00I C00N H00N 119.5 . . ?
C00H C00O H00O 119.8 . . ?
C00R C00O C00H 120.43(15) . . ?
C00R C00O H00O 119.8 . . ?
C00E C00P H00P 119.3 . . ?
C00E C00P C00Q 121.44(14) . . ?
C00Q C00P H00P 119.3 . . ?
C00G C00Q C00P 121.13(13) . . ?
C00G C00Q H00Q 119.4 . . ?
C00P C00Q H00Q 119.4 . . ?
C00K C00R H00R 119.9 . . ?
C00O C00R C00K 120.26(14) . . ?
C00O C00R H00R 119.9 . . ?

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
N001 C003 C007 C008 1.22(12) . . . . ?
N001 C003 C007 C00I -177.74(11) . . . . ?
N001 C003 C00B C00F 177.56(12) . . . . ?
N001 C004 C00C C00A 0.65(17) . . . . ?
N001 C004 C00C C00L -179.01(10) . . . . ?
N001 C004 C00D C00J -179.80(11) . . . . ?
N001 C006 C008 C007 0.80(12) . . . . ?
N001 C006 C008 C00G -178.74(11) . . . . ?
N001 C006 C00E C00P 178.63(12) . . . . ?
O002 C00A C00C C004 -132.60(14) . . . . ?
O002 C00A C00C C00L 47.06(18) . . . . ?
C003 N001 C004 C00C -112.25(12) . . . . ?
C003 N001 C004 C00D 68.34(14) . . . . ?
C003 N001 C006 C008 -0.05(12) . . . . ?
C003 N001 C006 C00E -178.93(12) . . . . ?
C003 C007 C008 C006 -1.23(12) . . . . ?
C003 C007 C008 C00G 178.20(13) . . . . ?
C003 C007 C00I C00N -0.7(2) . . . . ?
C003 C00B C00F C00N 0.4(2) . . . . ?
C004 N001 C003 C007 168.93(10) . . . . ?
C004 N001 C003 C00B -9.43(18) . . . . ?
C004 N001 C006 C008 -169.48(10) . . . . ?
C004 N001 C006 C00E 11.65(18) . . . . ?
C004 C00C C00L C00M -1.46(19) . . . . ?
C004 C00D C00J C00M -0.9(2) . . . . ?
C005 C009 C00H C00O 0.3(2) . . . . ?
C005 C00A C00C C004 49.14(16) . . . . ?
C005 C00A C00C C00L -131.20(12) . . . . ?
C005 C00K C00R C00O 0.3(2) . . . . ?
C006 N001 C003 C007 -0.74(12) . . . . ?
C006 N001 C003 C00B -179.11(11) . . . . ?
C006 N001 C004 C00C 55.57(15) . . . . ?
C006 N001 C004 C00D -123.84(12) . . . . ?
C006 C008 C00G C00Q -0.46(19) . . . . ?
C006 C00E C00P C00Q 0.2(2) . . . . ?
C007 C003 C00B C00F -0.62(18) . . . . ?
C007 C008 C00G C00Q -179.84(13) . . . . ?
C007 C00I C00N C00F 0.5(2) . . . . ?
C008 C006 C00E C00P -0.12(19) . . . . ?
C008 C007 C00I C00N -179.30(14) . . . . ?
C008 C00G C00Q C00P 0.6(2) . . . . ?
C009 C005 C00A O002 -148.93(13) . . . . ?
C009 C005 C00A C00C 29.31(16) . . . . ?
C009 C005 C00K C00R -0.07(19) . . . . ?
C009 C00H C00O C00R -0.1(2) . . . . ?
C00A C005 C009 C00H 178.43(11) . . . . ?
C00A C005 C00K C00R -178.75(13) . . . . ?
C00A C00C C00L C00M 178.86(12) . . . . ?
C00B C003 C007 C008 179.72(10) . . . . ?
C00B C003 C007 C00I 0.76(18) . . . . ?
C00B C00F C00N C00I -0.4(2) . . . . ?
C00C C004 C00D C00J 0.79(17) . . . . ?
C00C C00L C00M C00J 1.4(2) . . . . ?
C00D C004 C00C C00A -179.95(10) . . . . ?
C00D C004 C00C C00L 0.39(17) . . . . ?
C00D C00J C00M C00L -0.2(2) . . . . ?
C00E C006 C008 C007 179.76(11) . . . . ?
C00E C006 C008 C00G 0.23(18) . . . . ?
C00E C00P C00Q C00G -0.5(3) . . . . ?
C00H C00O C00R C00K -0.2(2) . . . . ?
C00I C007 C008 C006 177.49(14) . . . . ?
C00I C007 C008 C00G -3.1(2) . . . . ?
C00K C005 C009 C00H -0.24(18) . . . . ?
C00K C005 C00A O002 29.71(19) . . . . ?
C00K C005 C00A C00C -152.04(12) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_chemical_compound_source        hexane
