# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_E278-ST
_database_code_depnum_ccdc_archive 'CCDC 1044135'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
## Code PKAJBB

_audit_creation_date             2013-08-30
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        'bis (vinyl quinolinyl)bBenzene'
_chemical_formula_moiety         'C28 H20 N2'
_chemical_formula_sum            'C28 H20 N2'
_chemical_formula_weight         384.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H20 N2'
_chemical_oxdiff_usercomment     
;
PKAJBB, 12752, for PK / AJB, yellow trapezoidal plate mounted in 
light fomblin on micromount
;

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'

_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                   3.9847(4)
_cell_length_b                   11.5962(8)
_cell_length_c                   21.0935(13)
_cell_angle_alpha                102.184(6)
_cell_angle_beta                 90.398(7)
_cell_angle_gamma                91.768(7)
_cell_volume                     952.18(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4100
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      70.0090
_cell_measurement_theta_min      4.2870
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.035
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.1188
_exptl_crystal_size_mid          0.0667
_exptl_crystal_size_min          0.0245
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.046
_diffrn_reflns_theta_min         3.902
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 8.0750
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9870
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   49.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00    1.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega -135.00    8.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  -12.0000  -30.0000 143

#__ type_ start__ end____ width___ exp.time_
  5 omega -132.00 -107.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000 -104.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega -130.00 -105.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000 -123.0000 -131.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -81.00   16.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   61.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega -133.00 -108.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  -95.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  -42.00    6.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   30.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega  -89.00  -18.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   77.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   25.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   30.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   50.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00  120.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   96.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   70.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   76.00  103.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -123.0000 -131.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   50.00  104.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 18 omega   50.00   84.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega   61.00   88.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   54.00   81.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega  134.00  177.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  138.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 22 omega   88.00  175.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 23 omega   93.00  122.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  138.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   72.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 25 omega   43.00  104.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00  157.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -92.0000 -120.0000 122

#__ type_ start__ end____ width___ exp.time_
 27 omega   82.00  126.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega  143.00  176.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 29 omega   78.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 30 omega   54.00  124.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -92.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 31 omega  -37.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 32 omega  -37.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 33 omega -130.00  -73.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000 -125.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 34 omega -132.00  -79.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  -92.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 35 omega    5.00  135.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   30.0000 -120.0000 130

#__ type_ start__ end____ width___ exp.time_
 36 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
 37 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 38 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 39 omega   23.00  120.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 41 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 42 omega   19.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 44 omega   72.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
 45 omega   50.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -180.0000 128

#__ type_ start__ end____ width___ exp.time_
 46 omega   72.00  162.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 47 omega   32.00  113.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -104.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 48 omega   75.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 49 omega   72.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
 50 omega   72.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000  -60.0000 106

#__ type_ start__ end____ width___ exp.time_
 51 omega   75.00  178.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 52 omega   32.00   94.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0186274000
_diffrn_orient_matrix_UB_12      0.1332113000
_diffrn_orient_matrix_UB_13      0.0019853000
_diffrn_orient_matrix_UB_21      -0.0314013000
_diffrn_orient_matrix_UB_22      0.0240816000
_diffrn_orient_matrix_UB_23      0.0743517000
_diffrn_orient_matrix_UB_31      0.3851151000
_diffrn_orient_matrix_UB_32      0.0129230000
_diffrn_orient_matrix_UB_33      0.0071918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2512
_reflns_number_total             3557
_reflns_odcompleteness_completeness 99.65
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_molecular_graphics    
;
MERCURY, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler and J. van de Streek, 
J. Appl. Crystallogr. 2006, 39, 453
;

_computing_publication_material  
;
OLEX2, L. J. Bourhis, O. V. Dolomanov, R. J. Gildea, J. A. K. Howard
and H. Puschmann, Acta Crystallogr., Sect. A 2015, 71, 59. 
;

_computing_structure_refinement  
;
SHELXL, G. M. Sheldrick, Acta Crystallogr., Sect. A 2015, 71, 3.
;

_computing_structure_solution    
;
SHELXS, G. M. Sheldrick, Acta Crystallogr., Sect. A 2008, 64, 112.
;

_refine_diff_density_max         0.201
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.088
_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)+(0.0570P)²+0.7801P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1700
_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:
 C14(H14), C15(H15), C24(H24), C12(H12), C4(H4), C18(H18), C29(H29), C26(H26),
 C19(H19), C21(H21), C3(H3), C9(H9), C7(H7), C23(H23), C6(H6), C22(H22), C8(H8),
  C27(H27), C30(H30), C11(H11)
;
_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
N1 N 0.2484(6) 0.89095(19) 0.24814(11) 0.0235(5) Uani 1 1 d . . . . .
N16 N 1.3898(6) 0.59082(19) 0.72426(11) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.0560(7) 0.9646(2) 0.05948(13) 0.0231(6) Uani 1 1 d . . . . .
C14 C -0.1386(7) 0.8941(2) 0.00967(13) 0.0240(6) Uani 1 1 d . . . . .
H14 H -0.2319 0.8227 0.0156 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1975(7) 0.7594(2) 0.32446(13) 0.0245(6) Uani 1 1 d . . . . .
C15 C 0.1941(7) 1.0712(2) 0.04793(13) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.3261 1.1195 0.0800 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3157(7) 0.8654(2) 0.30691(13) 0.0226(6) Uani 1 1 d . . . . .
C24 C 1.3279(7) 0.5700(2) 0.60983(14) 0.0282(6) Uani 1 1 d . . . . .
H24 H 1.4309 0.4976 0.6040 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1236(7) 0.9325(2) 0.12141(13) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.2762 0.9811 0.1492 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0070(7) 0.6780(2) 0.27773(14) 0.0269(6) Uani 1 1 d . . . . .
H4 H -0.0735 0.6072 0.2869 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1890(7) 0.7645(2) 0.79596(14) 0.0265(6) Uani 1 1 d . . . . .
H18 H 1.1639 0.8063 0.8383 0.032 Uiso 1 1 calc R U . . .
C28 C 1.4369(7) 0.5597(2) 0.94892(13) 0.0229(6) Uani 1 1 d . . . . .
C29 C 1.3352(7) 0.6046(2) 1.01248(13) 0.0242(6) Uani 1 1 d . . . . .
H29 H 1.2235 0.6754 1.0215 0.029 Uiso 1 1 calc R U . . .
C26 C 1.4456(7) 0.5944(2) 0.83597(13) 0.0244(6) Uani 1 1 d . . . . .
H26 H 1.5901 0.5321 0.8247 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0831(7) 0.8106(2) 0.74542(14) 0.0257(6) Uani 1 1 d . . . . .
H19 H 0.9864 0.8842 0.7530 0.031 Uiso 1 1 calc R U . . .
C25 C 1.2807(7) 0.6360(2) 0.67298(13) 0.0234(6) Uani 1 1 d . . . . .
C21 C 1.0110(7) 0.7846(2) 0.62600(14) 0.0282(6) Uani 1 1 d . . . . .
H21 H 0.9027 0.8558 0.6310 0.034 Uiso 1 1 calc R U . . .
C20 C 1.1212(7) 0.7459(2) 0.68129(13) 0.0235(6) Uani 1 1 d . . . . .
C17 C 1.3389(7) 0.6518(2) 0.78374(13) 0.0240(6) Uani 1 1 d . . . . .
C3 C -0.0571(7) 0.7044(2) 0.21917(14) 0.0269(6) Uani 1 1 d . . . . .
H3 H -0.1821 0.6515 0.1879 0.032 Uiso 1 1 calc R U . . .
C2 C 0.0667(7) 0.8130(2) 0.20543(13) 0.0233(6) Uani 1 1 d . . . . .
C9 C 0.5120(7) 0.9481(2) 0.35229(14) 0.0260(6) Uani 1 1 d . . . . .
H9 H 0.5955 1.0164 0.3408 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4583(8) 0.8240(3) 0.43026(14) 0.0312(7) Uani 1 1 d . . . . .
H7 H 0.5055 0.8111 0.4714 0.037 Uiso 1 1 calc R U . . .
C23 C 1.2245(7) 0.6108(3) 0.55709(14) 0.0301(6) Uani 1 1 d . . . . .
H23 H 1.2618 0.5671 0.5156 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2728(7) 0.7423(2) 0.38744(14) 0.0295(6) Uani 1 1 d . . . . .
H6 H 0.1941 0.6740 0.3997 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0606(7) 0.7194(3) 0.56526(15) 0.0303(7) Uani 1 1 d . . . . .
H22 H 0.9868 0.7463 0.5292 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5806(8) 0.9291(3) 0.41255(15) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.7073 0.9848 0.4420 0.037 Uiso 1 1 calc R U . . .
C27 C 1.3558(7) 0.6229(2) 0.89793(14) 0.0255(6) Uani 1 1 d . . . . .
H27 H 1.2286 0.6898 0.9100 0.031 Uiso 1 1 calc R U . . .
C30 C 1.3955(7) 0.5473(2) 1.06226(13) 0.0245(6) Uani 1 1 d . . . . .
H30 H 1.3241 0.5800 1.1039 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0111(7) 0.8402(2) 0.14265(13) 0.0250(6) Uani 1 1 d . . . . .
H11 H -0.1639 0.7904 0.1156 0.030 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
N1 C10 1.361(3) . ?
N1 C2 1.326(4) . ?
N16 C25 1.371(4) . ?
N16 C17 1.324(4) . ?
C13 C14 1.400(4) . ?
C13 C15 1.407(3) . ?
C13 C12 1.457(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) 2_575 ?
C5 C10 1.424(3) . ?
C5 C4 1.411(4) . ?
C5 C6 1.415(4) . ?
C15 C14 1.377(4) 2_575 ?
C15 H15 0.9300 . ?
C10 C9 1.415(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.406(4) . ?
C24 C23 1.364(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.343(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.358(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(4) . ?
C18 C17 1.429(4) . ?
C28 C29 1.400(4) . ?
C28 C27 1.463(4) . ?
C28 C30 1.404(4) 2_867 ?
C29 H29 0.9300 . ?
C29 C30 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C17 1.469(4) . ?
C26 C27 1.333(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.414(4) . ?
C25 C20 1.420(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.407(4) . ?
C21 C22 1.362(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.425(4) . ?
C2 C11 1.458(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.362(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.359(4) . ?
C7 C8 1.421(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.416(4) . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C27 H27 0.9300 . ?
C30 C28 1.404(4) 2_867 ?
C30 H30 0.9300 . ?
C11 H11 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
C2 N1 C10 118.2(2) . . ?
C17 N16 C25 118.3(2) . . ?
C14 C13 C15 117.3(2) . . ?
C14 C13 C12 123.6(2) . . ?
C15 C13 C12 119.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(2) 2_575 . ?
C15 C14 H14 119.5 2_575 . ?
C4 C5 C10 117.5(2) . . ?
C4 C5 C6 123.9(3) . . ?
C6 C5 C10 118.6(3) . . ?
C13 C15 H15 119.2 . . ?
C14 C15 C13 121.6(3) 2_575 . ?
C14 C15 H15 119.2 2_575 . ?
N1 C10 C5 122.8(3) . . ?
N1 C10 C9 118.2(2) . . ?
C9 C10 C5 118.9(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(3) . . ?
C13 C12 H12 116.5 . . ?
C11 C12 C13 126.9(3) . . ?
C11 C12 H12 116.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 C30 116.9(2) . 2_867 ?
C30 C28 C27 123.7(3) 2_867 . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.1(2) . . ?
C30 C29 H29 119.0 . . ?
C17 C26 H26 116.8 . . ?
C27 C26 H26 116.8 . . ?
C27 C26 C17 126.4(3) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
N16 C25 C24 118.3(2) . . ?
N16 C25 C20 122.6(2) . . ?
C24 C25 C20 119.1(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C19 C20 C25 117.5(2) . . ?
C21 C20 C19 123.6(3) . . ?
C21 C20 C25 118.9(3) . . ?
N16 C17 C18 122.3(3) . . ?
N16 C17 C26 115.0(2) . . ?
C18 C17 C26 122.7(2) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 C11 118.7(2) . . ?
C3 C2 C11 119.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C28 C27 H27 116.7 . . ?
C26 C27 C28 126.6(3) . . ?
C26 C27 H27 116.7 . . ?
C28 C30 H30 119.5 2_867 . ?
C29 C30 C28 121.0(3) . 2_867 ?
C29 C30 H30 119.5 . . ?
C12 C11 C2 124.3(3) . . ?
C12 C11 H11 117.9 . . ?
C2 C11 H11 117.9 . . ?

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
N1 C10 C9 C8 178.2(3) . . . . ?
N1 C2 C11 C12 8.8(4) . . . . ?
N16 C25 C20 C19 1.4(4) . . . . ?
N16 C25 C20 C21 -178.8(3) . . . . ?
C13 C12 C11 C2 -179.9(3) . . . . ?
C14 C13 C15 C14 0.6(4) . . . 2_575 ?
C14 C13 C12 C11 -7.0(4) . . . . ?
C5 C10 C9 C8 -1.8(4) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C15 C13 C14 C15 -0.6(4) . . . 2_575 ?
C15 C13 C12 C11 173.6(3) . . . . ?
C10 N1 C2 C3 -0.2(4) . . . . ?
C10 N1 C2 C11 179.1(2) . . . . ?
C10 C5 C4 C3 -0.6(4) . . . . ?
C10 C5 C6 C7 -1.0(4) . . . . ?
C10 C9 C8 C7 0.9(4) . . . . ?
C24 C25 C20 C19 -179.0(3) . . . . ?
C24 C25 C20 C21 0.9(4) . . . . ?
C24 C23 C22 C21 1.2(4) . . . . ?
C12 C13 C14 C15 -180.0(3) . . . 2_575 ?
C12 C13 C15 C14 180.0(3) . . . 2_575 ?
C4 C5 C10 N1 1.0(4) . . . . ?
C4 C5 C10 C9 -179.0(2) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C4 C3 C2 N1 0.5(4) . . . . ?
C4 C3 C2 C11 -178.8(3) . . . . ?
C18 C19 C20 C25 -2.0(4) . . . . ?
C18 C19 C20 C21 178.1(3) . . . . ?
C28 C29 C30 C28 0.0(5) . . . 2_867 ?
C29 C28 C27 C26 177.1(3) . . . . ?
C19 C18 C17 N16 2.2(4) . . . . ?
C19 C18 C17 C26 -177.3(3) . . . . ?
C25 N16 C17 C18 -2.9(4) . . . . ?
C25 N16 C17 C26 176.7(2) . . . . ?
C25 C24 C23 C22 -1.4(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C17 N16 C25 C24 -178.6(2) . . . . ?
C17 N16 C25 C20 1.1(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C17 C26 C27 C28 174.1(3) . . . . ?
C3 C2 C11 C12 -171.8(3) . . . . ?
C2 N1 C10 C5 -0.5(4) . . . . ?
C2 N1 C10 C9 179.5(2) . . . . ?
C23 C24 C25 N16 -179.9(3) . . . . ?
C23 C24 C25 C20 0.4(4) . . . . ?
C6 C5 C10 N1 -178.2(3) . . . . ?
C6 C5 C10 C9 1.8(4) . . . . ?
C6 C5 C4 C3 178.5(3) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C22 C21 C20 C19 178.7(3) . . . . ?
C22 C21 C20 C25 -1.2(4) . . . . ?
C8 C7 C6 C5 0.1(4) . . . . ?
C27 C28 C29 C30 178.1(3) . . . . ?
C27 C26 C17 N16 -163.7(3) . . . . ?
C27 C26 C17 C18 15.9(5) . . . . ?
C30 C28 C29 C30 0.0(5) 2_867 . . . ?
C30 C28 C27 C26 -4.9(5) 2_867 . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -13 0.0148 0.0017 0.0004 -13.0053 -0.0258 -0.9670 -0.0929
0 0 13 0.0098 -0.0017 -0.0004 13.0053 0.0258 0.9670 0.0929
-2 -2 -1 0.0482 -2.0014 -1.9941 -1.0071 -0.2304 -0.0601 -0.8038
2 2 1 0.0354 2.0014 1.9941 1.0071 0.2304 0.0601 0.8038
0 7 -2 0.0279 0.0002 6.9940 -1.9984 0.9277 0.0198 0.0761
0 -7 1 0.0377 -0.0000 -6.9940 0.9980 -0.9297 -0.0942 -0.0832

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2012-9
####################################################################### 
# 
# 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_E278-Th-St
_database_code_depnum_ccdc_archive 'CCDC 1044136'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
# Code PKAJBD

_audit_creation_date             2013-11-21
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H24 N2 S2'
_chemical_formula_sum            'C36 H24 N2 S2'
_chemical_formula_weight         548.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H24 N2 S2'
_chemical_oxdiff_usercomment     
'PKAJBD, #12754 for JPT/AJB/PK, mounted in light fomblin on micromount'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5974(4)
_cell_length_b                   7.5438(3)
_cell_length_c                   17.0328(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.225(4)
_cell_angle_gamma                90
_cell_volume                     1307.44(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.81
_cell_measurement_theta_min      4.33
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.070
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.023
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5419
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.126
_diffrn_reflns_theta_min         4.345
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.075
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   45.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   62.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -85.00  -55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega  -64.00  -32.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  125.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -30.00   22.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   38.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega -115.00   -8.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000   15.0000 -120.0000 107

#__ type_ start__ end____ width___ exp.time_
  8 omega  -96.00  -34.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -53.5000  125.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   81.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -95.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega   54.00   90.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega  146.00  175.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  104.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   82.00  163.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
 13 omega   88.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   64.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega   88.00  113.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -104.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega  105.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   64.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  108.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -104.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   93.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00  131.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 19 omega  -86.00  -35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 20 omega  -37.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega    5.00  135.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   30.0000 -180.0000 130

#__ type_ start__ end____ width___ exp.time_
 22 omega   19.00   44.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega  110.00  158.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000  -60.0000 48
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0022697000
_diffrn_orient_matrix_UB_12      -0.2042157000
_diffrn_orient_matrix_UB_13      0.0016809000
_diffrn_orient_matrix_UB_21      -0.0580217000
_diffrn_orient_matrix_UB_22      -0.0031751000
_diffrn_orient_matrix_UB_23      -0.0936201000
_diffrn_orient_matrix_UB_31      0.1397627000
_diffrn_orient_matrix_UB_32      -0.0045011000
_diffrn_orient_matrix_UB_33      -0.0103258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.414
_reflns_Friedel_fraction_full    0.500
_reflns_Friedel_fraction_max     0.478
_reflns_number_gt                3475
_reflns_number_total             3726
_reflns_odcompleteness_completeness 99.60
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_molecular_graphics    
;
MERCURY, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler and J. van de Streek, 
J. Appl. Crystallogr. 2006, 39, 453.
;

_computing_publication_material  
;
OLEX2, L. J. Bourhis, O. V. Dolomanov, R. J. Gildea, J. A. K. Howard
and H. Puschmann, Acta Crystallogr., Sect. A 2015, 71, 59. 
;
_computing_structure_refinement  
;
SHELXL, G. M. Sheldrick, Acta Crystallogr., Sect. A 2015, 71, 3-8.
;

_computing_structure_solution    
;
SHELXS, G. M. Sheldrick, Acta Crystallogr., Sect. A 2008, 64, 112-122.
;

_refine_diff_density_max         0.41
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.05
_refine_ls_abs_structure_details 
;
 Flack x determined using 993 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression .
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.066P)²+0.554P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.117
_refine_special_details          
;
 ?
;
_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
S11 S -0.24360(4) 0.75964(6) 0.59718(2) 0.02860(10) Uani 0.8426(9) 1 d D . P A
1
S36 S 2.18418(4) 0.64264(7) 1.21507(2) 0.03346(11) Uani 0.8491(9) 1 d D U P B 1
N1 N 0.41127(11) 0.64740(17) 0.66539(6) 0.0265(3) Uani 1 1 d . . . . .
C13 C -0.21966(15) 0.5874(2) 0.47260(9) 0.0255(4) Uani 0.8426(9) 1 d D . P A 1
H13 H -0.1847 0.5288 0.4354 0.031 Uiso 0.8426(9) 1 calc R U P A 1
C38 C 2.15437(14) 0.7761(2) 1.34653(8) 0.0233(4) Uani 0.8491(9) 1 d D U P B 1
H38 H 2.1176 0.8173 1.3867 0.028 Uiso 0.8491(9) 1 calc R U P B 1
N26 N 1.52758(11) 0.73543(16) 1.14321(7) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.19868(13) 0.73606(18) 0.68357(7) 0.0235(3) Uani 1 1 d . . . . .
C32 C 1.74215(13) 0.66382(19) 1.12398(7) 0.0234(3) Uani 1 1 d . . . . .
C10 C 0.46881(13) 0.7066(2) 0.74064(8) 0.0263(4) Uani 1 1 d . . . . .
C37 C 2.08165(13) 0.71007(19) 1.27120(8) 0.0261(4) Uani 1 1 d D U . . .
C18 C 1.10912(12) 0.68113(18) 0.93544(7) 0.0216(3) Uani 1 1 d . . . . .
C31 C 1.87970(12) 0.65644(19) 1.15763(8) 0.0244(3) Uani 1 1 d . . . . .
H31 H 1.9318 0.6162 1.1255 0.029 Uiso 1 1 calc R U . . .
C27 C 1.66139(13) 0.72458(19) 1.17225(8) 0.0253(4) Uani 1 1 d . . . . .
C22 C 0.90712(13) 0.6229(2) 0.82827(7) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.8653 0.5708 0.7783 0.030 Uiso 1 1 calc R U . . .
C20 C 0.90024(13) 0.7913(2) 0.94663(8) 0.0268(4) Uani 1 1 d . . . . .
H20 H 0.8530 0.8528 0.9764 0.032 Uiso 1 1 calc R U . . .
C5 C -0.00043(12) 0.67405(19) 0.57500(7) 0.0237(3) Uani 1 1 d . . . . .
C21 C 0.83304(13) 0.71676(19) 0.87069(8) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.27723(13) 0.6616(2) 0.63700(7) 0.0242(3) Uani 1 1 d . . . . .
C34 C 1.54533(13) 0.6193(2) 1.01531(8) 0.0275(4) Uani 1 1 d . . . . .
H34 H 1.5026 0.5836 0.9623 0.033 Uiso 1 1 calc R U . . .
C30 C 1.93858(13) 0.70780(19) 1.23733(8) 0.0242(3) Uani 1 1 d . . . . .
C24 C 1.25097(13) 0.6553(2) 0.96526(8) 0.0259(3) Uani 1 1 d . . . . .
H24 H 1.2918 0.6012 0.9298 0.031 Uiso 1 1 calc R U . . .
C29 C 1.85589(13) 0.7656(2) 1.28569(8) 0.0277(4) Uani 1 1 d . . . . .
H29 H 1.8936 0.7983 1.3398 0.033 Uiso 1 1 calc R U . . .
C8 C 0.26450(13) 0.7984(2) 0.76263(8) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.2169 0.8489 0.7953 0.032 Uiso 1 1 calc R U . . .
C35 C 1.47146(13) 0.68352(19) 1.06677(8) 0.0256(3) Uani 1 1 d . . . . .
C23 C 1.04077(13) 0.60679(18) 0.85948(8) 0.0254(4) Uani 1 1 d . . . . .
H23 H 1.0877 0.5450 0.8296 0.031 Uiso 1 1 calc R U . . .
C33 C 1.67836(13) 0.60945(19) 1.04292(8) 0.0262(4) Uani 1 1 d . . . . .
H33 H 1.7270 0.5676 1.0091 0.031 Uiso 1 1 calc R U . . .
C12 C -0.14452(12) 0.6707(2) 0.54351(7) 0.0264(4) Uani 1 1 d D U . . .
C19 C 1.03486(12) 0.7752(2) 0.97799(7) 0.0240(3) Uani 1 1 d . . . . .
H19 H 1.0767 0.8274 1.0279 0.029 Uiso 1 1 calc R U . . .
C25 C 1.32812(13) 0.7025(2) 1.03930(8) 0.0266(4) Uani 1 1 d . . . . .
H25 H 1.2872 0.7511 1.0760 0.032 Uiso 1 1 calc R U . . .
C9 C 0.39709(13) 0.7847(2) 0.79090(8) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.4408 0.8262 0.8428 0.032 Uiso 1 1 calc R U . . .
C16 C 0.61248(13) 0.6800(2) 0.76952(8) 0.0306(4) Uani 1 1 d . . . . .
H16 H 0.6521 0.6171 0.7359 0.037 Uiso 1 1 calc R U . . .
C3 C 0.21271(14) 0.5962(2) 0.55798(8) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.2623 0.5484 0.5259 0.035 Uiso 1 1 calc R U . . .
C6 C 0.06047(13) 0.74104(18) 0.65147(8) 0.0243(3) Uani 1 1 d . . . . .
H6 H 0.0098 0.7904 0.6825 0.029 Uiso 1 1 calc R U . . .
C39 C 2.29192(16) 0.7732(3) 1.35489(10) 0.0328(5) Uani 0.8491(9) 1 d D U P B 1
H39 H 2.3545 0.8138 1.4012 0.039 Uiso 0.8491(9) 1 calc R U P B 1
C4 C 0.07930(13) 0.6022(2) 0.52806(8) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.0396 0.5584 0.4760 0.033 Uiso 1 1 calc R U . . .
C28 C 1.72293(13) 0.7739(2) 1.25404(8) 0.0285(4) Uani 1 1 d . . . . .
H28 H 1.6716 0.8127 1.2869 0.034 Uiso 1 1 calc R U . . .
C40 C 2.32304(16) 0.7054(3) 1.28864(11) 0.0353(5) Uani 0.8491(9) 1 d D U P B 1
H40 H 2.4081 0.6945 1.2840 0.042 Uiso 0.8491(9) 1 calc R U P B 1
C17 C 0.68990(14) 0.7403(2) 0.84096(8) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.6495 0.8023 0.8745 0.035 Uiso 1 1 calc R U . . .
C14 C -0.35571(17) 0.6035(3) 0.46448(11) 0.0353(5) Uani 0.8426(9) 1 d D . P A 1
H14 H -0.4199 0.5578 0.4202 0.042 Uiso 0.8426(9) 1 calc R U P A 1
C15 C -0.38459(16) 0.6912(3) 0.52685(10) 0.0347(5) Uani 0.8426(9) 1 d D . P A 1
H15 H -0.4692 0.7114 0.5308 0.042 Uiso 0.8426(9) 1 calc R U P A 1
C13A C -0.2292(6) 0.7421(18) 0.5846(5) 0.083(5) Uani 0.1574(9) 1 d D U P A 2
H13A H -0.2038 0.7956 0.6358 0.100 Uiso 0.1574(9) 1 calc R U P A 2
S11A S -0.2250(3) 0.5821(5) 0.45919(17) 0.0507(9) Uani 0.1574(9) 1 d D U P A 2
C14A C -0.3611(7) 0.7198(10) 0.5354(4) 0.051(3) Uani 0.1574(9) 1 d D U P A 2
H14A H -0.4320 0.7630 0.5517 0.061 Uiso 0.1574(9) 1 calc R U P A 2
C15A C -0.3781(6) 0.6326(11) 0.4636(4) 0.050(3) Uani 0.1574(9) 1 d D U P A 2
H15A H -0.4572 0.6062 0.4251 0.061 Uiso 0.1574(9) 1 calc R U P A 2
S36A S 2.1637(3) 0.7903(5) 1.35629(17) 0.0531(9) Uani 0.1509(9) 1 d D U P B 2
C38A C 2.1662(6) 0.6328(12) 1.2319(5) 0.059(3) Uani 0.1509(9) 1 d D U P B 2
H38A H 2.1401 0.5730 1.1822 0.071 Uiso 0.1509(9) 1 calc R U P B 2
C39A C 2.2985(7) 0.6585(11) 1.2789(4) 0.043(3) Uani 0.1509(9) 1 d D U P B 2
H39A H 2.3687 0.6178 1.2612 0.051 Uiso 0.1509(9) 1 calc R U P B 2
C40A C 2.3173(6) 0.7456(12) 1.3512(4) 0.038(2) Uani 0.1509(9) 1 d D U P B 2
H40A H 2.3965 0.7740 1.3891 0.045 Uiso 0.1509(9) 1 calc R U P B 2


_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
S11 C12 1.7100(15) . ?
S11 C15 1.7128(16) . ?
S36 C37 1.7129(16) . ?
S36 C40 1.7114(16) . ?
N1 C10 1.3331(16) . ?
N1 C2 1.3708(16) . ?
C13 H13 0.9300 . ?
C13 C12 1.3967(19) . ?
C13 C14 1.415(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.3913(18) . ?
C38 C39 1.425(2) . ?
N26 C27 1.3675(17) . ?
N26 C35 1.3303(16) . ?
C7 C2 1.417(2) . ?
C7 C8 1.4129(17) . ?
C7 C6 1.4136(18) . ?
C32 C31 1.4104(17) . ?
C32 C27 1.418(2) . ?
C32 C33 1.4178(17) . ?
C10 C9 1.422(2) . ?
C10 C16 1.4770(19) . ?
C37 C30 1.4639(18) . ?
C37 S36A 1.587(3) . ?
C37 C38A 1.388(8) . ?
C18 C24 1.4591(17) . ?
C18 C23 1.4103(17) . ?
C18 C19 1.403(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.3816(17) . ?
C27 C28 1.4131(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.399(2) . ?
C22 C23 1.3721(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.4078(18) . ?
C20 C19 1.3818(18) . ?
C5 C12 1.4704(17) . ?
C5 C6 1.3780(17) . ?
C5 C4 1.423(2) . ?
C21 C17 1.4697(19) . ?
C2 C3 1.4169(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.414(2) . ?
C34 C33 1.3578(19) . ?
C30 C29 1.428(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.3452(18) . ?
C29 H29 0.9300 . ?
C29 C28 1.3621(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.3561(19) . ?
C35 C25 1.4662(19) . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C12 C13A 1.391(9) . ?
C12 S11A 1.598(3) . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.3428(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3631(19) . ?
C6 H6 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.361(3) . ?
C4 H4 0.9300 . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.357(3) . ?
C15 H15 0.9300 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.426(9) . ?
S11A C15A 1.689(7) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.354(10) . ?
C15A H15A 0.9300 . ?
S36A C40A 1.688(8) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.420(9) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.361(10) . ?
C40A H40A 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
C12 S11 C15 93.09(8) . . ?
C40 S36 C37 93.38(8) . . ?
C10 N1 C2 117.62(12) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 C14 111.42(15) . . ?
C14 C13 H13 124.3 . . ?
C37 C38 H38 124.0 . . ?
C37 C38 C39 111.98(15) . . ?
C39 C38 H38 124.0 . . ?
C35 N26 C27 118.12(13) . . ?
C8 C7 C2 117.06(12) . . ?
C8 C7 C6 122.82(13) . . ?
C6 C7 C2 120.09(11) . . ?
C31 C32 C27 119.98(11) . . ?
C31 C32 C33 122.80(13) . . ?
C33 C32 C27 117.21(12) . . ?
N1 C10 C9 122.67(12) . . ?
N1 C10 C16 115.26(13) . . ?
C9 C10 C16 122.04(11) . . ?
C38 C37 S36 110.29(11) . . ?
C38 C37 C30 127.84(14) . . ?
C30 C37 S36 121.68(10) . . ?
C30 C37 S36A 127.38(17) . . ?
C38A C37 C30 122.8(3) . . ?
C38A C37 S36A 109.8(3) . . ?
C23 C18 C24 118.78(13) . . ?
C19 C18 C24 124.05(11) . . ?
C19 C18 C23 117.18(11) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.33(13) . . ?
C30 C31 H31 119.3 . . ?
N26 C27 C32 122.84(11) . . ?
N26 C27 C28 119.16(13) . . ?
C28 C27 C32 118.00(12) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.82(12) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.51(14) . . ?
C6 C5 C12 121.02(13) . . ?
C6 C5 C4 118.43(12) . . ?
C4 C5 C12 120.51(11) . . ?
C22 C21 C20 117.64(12) . . ?
C22 C21 C17 123.89(12) . . ?
C20 C21 C17 118.47(13) . . ?
N1 C2 C7 123.12(11) . . ?
N1 C2 C3 119.04(13) . . ?
C7 C2 C3 117.82(12) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.34(12) . . ?
C31 C30 C37 121.62(13) . . ?
C31 C30 C29 118.09(12) . . ?
C29 C30 C37 120.25(11) . . ?
C18 C24 H24 117.0 . . ?
C25 C24 C18 126.03(14) . . ?
C25 C24 H24 117.0 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.28(12) . . ?
C28 C29 H29 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.97(14) . . ?
C9 C8 H8 120.0 . . ?
N26 C35 C34 122.28(12) . . ?
N26 C35 C25 115.06(13) . . ?
C34 C35 C25 122.65(11) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.02(13) . . ?
C22 C23 H23 119.0 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.20(14) . . ?
C34 C33 H33 120.4 . . ?
C13 C12 S11 110.61(11) . . ?
C13 C12 C5 127.31(14) . . ?
C5 C12 S11 121.90(10) . . ?
C5 C12 S11A 125.05(16) . . ?
C13A C12 C5 124.0(3) . . ?
C13A C12 S11A 110.9(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.83(11) . . ?
C20 C19 H19 119.6 . . ?
C24 C25 C35 125.26(14) . . ?
C24 C25 H25 117.4 . . ?
C35 C25 H25 117.4 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.55(12) . . ?
C8 C9 H9 120.2 . . ?
C10 C16 H16 117.7 . . ?
C17 C16 C10 124.60(14) . . ?
C17 C16 H16 117.7 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.24(14) . . ?
C4 C3 H3 119.4 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.13(13) . . ?
C5 C6 H6 119.4 . . ?
C38 C39 H39 123.2 . . ?
C40 C39 C38 113.65(14) . . ?
C40 C39 H39 123.2 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.28(12) . . ?
C3 C4 H4 119.4 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.30(14) . . ?
C29 C28 H28 119.3 . . ?
S36 C40 H40 124.7 . . ?
C39 C40 S36 110.67(13) . . ?
C39 C40 H40 124.7 . . ?
C21 C17 H17 117.2 . . ?
C16 C17 C21 125.57(14) . . ?
C16 C17 H17 117.2 . . ?
C13 C14 H14 122.8 . . ?
C15 C14 C13 114.32(15) . . ?
C15 C14 H14 122.8 . . ?
S11 C15 H15 124.7 . . ?
C14 C15 S11 110.55(13) . . ?
C14 C15 H15 124.7 . . ?
C12 C13A H13A 125.6 . . ?
C12 C13A C14A 108.8(7) . . ?
C14A C13A H13A 125.6 . . ?
C12 S11A C15A 98.3(3) . . ?
C13A C14A H14A 121.7 . . ?
C15A C14A C13A 116.7(7) . . ?
C15A C14A H14A 121.6 . . ?
S11A C15A H15A 127.4 . . ?
C14A C15A S11A 105.2(5) . . ?
C14A C15A H15A 127.4 . . ?
C37 S36A C40A 99.6(3) . . ?
C37 C38A H38A 125.1 . . ?
C37 C38A C39A 109.9(6) . . ?
C39A C38A H38A 125.0 . . ?
C38A C39A H39A 121.7 . . ?
C40A C39A C38A 116.6(7) . . ?
C40A C39A H39A 121.7 . . ?
S36A C40A H40A 127.9 . . ?
C39A C40A S36A 104.1(5) . . ?
C39A C40A H40A 128.0 . . ?

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
S11 C12 C13A C14A -173(15) . . . . ?
S11 C12 S11A C15A 2.7(3) . . . . ?
S36 C37 C30 C31 -2.1(2) . . . . ?
S36 C37 C30 C29 -179.74(12) . . . . ?
S36 C37 S36A C40A -6.0(4) . . . . ?
S36 C37 C38A C39A 95(2) . . . . ?
N1 C10 C9 C8 1.0(2) . . . . ?
N1 C10 C16 C17 175.32(16) . . . . ?
N1 C2 C3 C4 177.90(14) . . . . ?
C13 C12 C13A C14A -5.8(10) . . . . ?
C13 C12 S11A C15A 52(2) . . . . ?
C13 C14 C15 S11 0.8(2) . . . . ?
C38 C37 C30 C31 172.39(16) . . . . ?
C38 C37 C30 C29 -5.3(2) . . . . ?
C38 C37 S36A C40A 71(6) . . . . ?
C38 C37 C38A C39A -4.2(7) . . . . ?
C38 C39 C40 S36 -0.4(2) . . . . ?
N26 C27 C28 C29 -179.89(14) . . . . ?
N26 C35 C25 C24 -178.59(15) . . . . ?
C7 C2 C3 C4 -1.0(2) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C32 C31 C30 C37 -176.47(13) . . . . ?
C32 C31 C30 C29 1.2(2) . . . . ?
C32 C27 C28 C29 0.8(2) . . . . ?
C10 N1 C2 C7 0.3(2) . . . . ?
C10 N1 C2 C3 -178.57(14) . . . . ?
C10 C16 C17 C21 -179.51(15) . . . . ?
C37 S36 C40 C39 1.01(16) . . . . ?
C37 C38 C39 C40 -0.7(2) . . . . ?
C37 C30 C29 C28 176.36(14) . . . . ?
C37 S36A C40A C39A -1.8(7) . . . . ?
C37 C38A C39A C40A 1.6(10) . . . . ?
C18 C24 C25 C35 -176.80(14) . . . . ?
C31 C32 C27 N26 179.78(13) . . . . ?
C31 C32 C27 C28 -0.9(2) . . . . ?
C31 C32 C33 C34 179.44(14) . . . . ?
C31 C30 C29 C28 -1.4(2) . . . . ?
C27 N26 C35 C34 -0.4(2) . . . . ?
C27 N26 C35 C25 -178.74(13) . . . . ?
C27 C32 C31 C30 -0.1(2) . . . . ?
C27 C32 C33 C34 0.6(2) . . . . ?
C22 C21 C17 C16 -1.7(3) . . . . ?
C20 C21 C17 C16 178.87(16) . . . . ?
C5 C12 C13A C14A 178.3(5) . . . . ?
C5 C12 S11A C15A -178.9(3) . . . . ?
C21 C22 C23 C18 0.8(2) . . . . ?
C21 C20 C19 C18 -1.0(2) . . . . ?
C2 N1 C10 C9 -0.9(2) . . . . ?
C2 N1 C10 C16 177.14(13) . . . . ?
C2 C7 C8 C9 -0.3(2) . . . . ?
C2 C7 C6 C5 0.1(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C34 C35 C25 C24 3.0(2) . . . . ?
C30 C37 S36A C40A -179.4(3) . . . . ?
C30 C37 C38A C39A 179.2(5) . . . . ?
C30 C29 C28 C27 0.4(2) . . . . ?
C24 C18 C23 C22 178.81(14) . . . . ?
C24 C18 C19 C20 -178.73(14) . . . . ?
C8 C7 C2 N1 0.4(2) . . . . ?
C8 C7 C2 C3 179.20(14) . . . . ?
C8 C7 C6 C5 -178.04(14) . . . . ?
C35 N26 C27 C32 1.2(2) . . . . ?
C35 N26 C27 C28 -178.10(14) . . . . ?
C35 C34 C33 C32 0.2(2) . . . . ?
C23 C18 C24 C25 -173.24(15) . . . . ?
C23 C18 C19 C20 0.8(2) . . . . ?
C23 C22 C21 C20 -0.9(2) . . . . ?
C23 C22 C21 C17 179.69(14) . . . . ?
C33 C32 C31 C30 -178.94(14) . . . . ?
C33 C32 C27 N26 -1.3(2) . . . . ?
C33 C32 C27 C28 177.98(14) . . . . ?
C33 C34 C35 N26 -0.3(2) . . . . ?
C33 C34 C35 C25 177.91(14) . . . . ?
C12 S11 C15 C14 -0.07(16) . . . . ?
C12 C13 C14 C15 -1.4(2) . . . . ?
C12 C5 C6 C7 176.71(13) . . . . ?
C12 C5 C4 C3 -176.73(14) . . . . ?
C12 C13A C14A C15A 2.3(12) . . . . ?
C12 S11A C15A C14A -0.9(6) . . . . ?
C19 C18 C24 C25 6.3(2) . . . . ?
C19 C18 C23 C22 -0.8(2) . . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
C19 C20 C21 C17 -179.58(14) . . . . ?
C9 C10 C16 C17 -6.6(3) . . . . ?
C16 C10 C9 C8 -176.96(15) . . . . ?
C6 C7 C2 N1 -177.87(13) . . . . ?
C6 C7 C2 C3 1.0(2) . . . . ?
C6 C7 C8 C9 177.87(14) . . . . ?
C6 C5 C12 S11 3.5(2) . . . . ?
C6 C5 C12 C13 -171.12(15) . . . . ?
C6 C5 C12 C13A 3.9(7) . . . . ?
C6 C5 C12 S11A -174.75(19) . . . . ?
C6 C5 C4 C3 1.1(2) . . . . ?
C39 C38 C37 S36 1.42(19) . . . . ?
C39 C38 C37 C30 -173.56(15) . . . . ?
C39 C38 C37 S36A -102(6) . . . . ?
C39 C38 C37 C38A 10.1(4) . . . . ?
C4 C5 C12 S11 -178.69(12) . . . . ?
C4 C5 C12 C13 6.7(2) . . . . ?
C4 C5 C12 C13A -178.3(7) . . . . ?
C4 C5 C12 S11A 3.0(3) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C40 S36 C37 C38 -1.40(13) . . . . ?
C40 S36 C37 C30 173.94(13) . . . . ?
C40 S36 C37 S36A 0.08(17) . . . . ?
C40 S36 C37 C38A -85(2) . . . . ?
C14 C13 C12 S11 1.26(19) . . . . ?
C14 C13 C12 C5 176.40(15) . . . . ?
C14 C13 C12 C13A 0.8(6) . . . . ?
C14 C13 C12 S11A -130(2) . . . . ?
C15 S11 C12 C13 -0.70(13) . . . . ?
C15 S11 C12 C5 -176.15(13) . . . . ?
C15 S11 C12 C13A 12(15) . . . . ?
C15 S11 C12 S11A 2.31(17) . . . . ?
C13A C12 S11A C15A 2.3(7) . . . . ?
C13A C14A C15A S11A -0.7(10) . . . . ?
S11A C12 C13A C14A -2.8(10) . . . . ?
S36A C37 C30 C31 170.7(2) . . . . ?
S36A C37 C30 C29 -7.0(3) . . . . ?
S36A C37 C38A C39A -2.8(7) . . . . ?
C38A C37 C30 C31 -11.7(5) . . . . ?
C38A C37 C30 C29 170.6(5) . . . . ?
C38A C37 S36A C40A 2.8(5) . . . . ?
C38A C39A C40A S36A 0.3(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 5 1 0.0197 0.0051 4.9978 0.9972 -1.0190 -0.1095 -0.0321
0 -5 -1 0.0197 -0.0051 -4.9978 -0.9972 1.0190 0.1095 0.0321
7 0 -4 0.0754 7.0052 -0.0028 -4.0092 -0.0221 -0.0311 1.0205
-3 4 3 0.0543 -2.9982 3.9997 3.0012 -0.8049 -0.1197 -0.4680
-5 -3 3 0.0957 -5.0068 -2.9963 3.0074 0.6283 0.0185 -0.7173
0 0 -10 0.0096 0.0002 -0.0057 -9.9891 -0.0156 0.9352 0.1032
0 0 10 0.0166 -0.0002 0.0057 9.9891 0.0156 -0.9352 -0.1032
-1 0 -10 0.0115 -1.0005 -0.0057 -9.9871 -0.0134 0.9931 -0.0367
1 0 10 0.0115 1.0005 0.0057 9.9871 0.0134 -0.9931 0.0367

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2012-9
####################################################################### 
# 
# 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_E278-Ph-St
_database_code_depnum_ccdc_archive 'CCDC 1044137'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
#Code PKAJBE

_audit_creation_date             2013-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_formula_moiety         'C40 H28 N2'
_chemical_formula_sum            'C40 H28 N2'
_chemical_formula_weight         536.68
_chemical_oxdiff_formula         'C40 H28 N2'
_chemical_oxdiff_usercomment     
'PKAJBE, #12822, for JPT/AJB/PK, mounted in fomblin on micromount.'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   28.8720(15)
_cell_length_b                   7.3042(3)
_cell_length_c                   6.3633(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.936(4)
_cell_angle_gamma                90
_cell_volume                     1341.77(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.584
_cell_measurement_theta_min      3.039
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.009
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.3283
_exptl_crystal_description       rod
_exptl_crystal_F_000             565.5789
_exptl_crystal_size_max          0.0647
_exptl_crystal_size_mid          0.0557
_exptl_crystal_size_min          0.0197
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        74.9072
_diffrn_reflns_theta_max         74.91
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3271
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9677
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0515121000
_diffrn_orient_matrix_UB_12      0.0478140000
_diffrn_orient_matrix_UB_13      0.0354956000
_diffrn_orient_matrix_UB_21      0.0075325000
_diffrn_orient_matrix_UB_22      -0.0056324000
_diffrn_orient_matrix_UB_23      -0.2390233000
_diffrn_orient_matrix_UB_31      -0.0117990000
_diffrn_orient_matrix_UB_32      0.2053071000
_diffrn_orient_matrix_UB_33      -0.0149280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              36
_reflns_limit_h_min              -35
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_gt                2089
_reflns_number_total             2646
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;

_computing_molecular_graphics    
;
MERCURY, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler and J. van de Streek, 
J. Appl. Crystallogr. 2006, 39, 453.
;

_computing_publication_material  
;
OLEX2, L. J. Bourhis, O. V. Dolomanov, R. J. Gildea, J. A. K. Howard
and H. Puschmann, Acta Crystallogr., Sect. A 2015, 71, 59. 
;

_computing_structure_refinement  
;
SHELXL, G. M. Sheldrick, Acta Crystallogr., Sect. A 2015, 71, 3.
;

_computing_structure_solution    
;
SHELXS, G. M. Sheldrick, Acta Crystallogr., Sect. A 2008, 64, 112.
;

_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.06
_refine_ls_d_res_high            0.7985
_refine_ls_d_res_low             14.4341
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²+0.4607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.129
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
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_refinement_flags_posn
N1 N 0.68291(4) 0.47072(19) 0.1608(2) 0.0210(3) Uani 1.000000 .
C2 C 0.72685(5) 0.4750(2) 0.0832(2) 0.0187(3) Uani 1.000000 .
C3 C 0.73659(5) 0.5309(2) -0.1261(2) 0.0188(3) Uani 1.000000 .
C4 C 0.81947(5) 0.4918(2) -0.0593(2) 0.0184(3) Uani 1.000000 .
C5 C 0.64835(5) 0.5202(2) 0.0332(2) 0.0207(3) Uani 1.000000 .
C6 C 0.90223(5) 0.3865(2) -0.0344(2) 0.0206(3) Uani 1.000000 .
H6 H 0.89412(5) 0.3092(2) 0.0751(2) 0.0247(4) Uiso 1.000000 R
C7 C 0.86833(5) 0.4959(2) -0.1308(2) 0.0185(3) Uani 1.000000 .
C8 C 0.80904(5) 0.4358(2) 0.1497(2) 0.0203(3) Uani 1.000000 .
H8 H 0.83312(5) 0.4049(2) 0.2419(2) 0.0244(4) Uiso 1.000000 R
C9 C 0.54419(5) 0.4953(2) 0.4061(2) 0.0200(3) Uani 1.000000 .
C10 C 0.78314(5) 0.5385(2) -0.1916(2) 0.0196(3) Uani 1.000000 .
H10 H 0.78938(5) 0.5761(2) -0.3279(2) 0.0235(4) Uiso 1.000000 R
C11 C 0.94797(5) 0.3917(2) -0.1001(2) 0.0214(3) Uani 1.000000 .
H11 H 0.97018(5) 0.3188(2) -0.0335(2) 0.0257(4) Uiso 1.000000 R
C12 C 0.76433(6) 0.4268(2) 0.2172(2) 0.0209(3) Uani 1.000000 .
H12 H 0.75855(6) 0.3883(2) 0.3536(2) 0.0251(4) Uiso 1.000000 R
C13 C 0.65503(5) 0.5715(2) -0.1798(2) 0.0222(3) Uani 1.000000 .
H13 H 0.62969(5) 0.6019(2) -0.2649(2) 0.0266(4) Uiso 1.000000 R
C14 C 0.69858(5) 0.5760(2) -0.2591(2) 0.0215(3) Uani 1.000000 .
H14 H 0.70322(5) 0.6083(2) -0.3986(2) 0.0258(4) Uiso 1.000000 R
C15 C 0.88154(5) 0.6080(2) -0.2976(2) 0.0220(3) Uani 1.000000 .
H15 H 0.85947(5) 0.6810(2) -0.3649(2) 0.0264(4) Uiso 1.000000 R
C16 C 0.53677(5) 0.4181(2) 0.6048(2) 0.0211(3) Uani 1.000000 .
H16 H 0.56142(5) 0.3632(2) 0.6764(2) 0.0254(4) Uiso 1.000000 R
C17 C 0.50631(5) 0.5783(2) 0.3035(2) 0.0218(4) Uani 1.000000 .
H17 H 0.51020(5) 0.6315(2) 0.1722(2) 0.0262(4) Uiso 1.000000 R
C18 C 0.92722(5) 0.6121(2) -0.3644(2) 0.0236(4) Uani 1.000000 .
H18 H 0.93536(5) 0.6867(2) -0.4764(2) 0.0283(4) Uiso 1.000000 R
C19 C 0.96055(5) 0.5051(2) -0.2644(2) 0.0226(4) Uani 1.000000 .
H19 H 0.99118(5) 0.5094(2) -0.3073(2) 0.0272(4) Uiso 1.000000 R
C20 C 0.60130(5) 0.5290(2) 0.1176(3) 0.0222(3) Uani 1.000000 .
H20 H 0.57756(5) 0.5690(2) 0.0283(3) 0.0266(4) Uiso 1.000000 R
C21 C 0.59038(5) 0.4835(2) 0.3145(2) 0.0212(3) Uani 1.000000 .
H21 H 0.61425(5) 0.4404(2) 0.4010(2) 0.0254(4) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.3693(19) .
N1 C5 1.326(2) .
C2 C3 1.425(2) .
C2 C12 1.412(2) .
C3 C10 1.415(2) .
C3 C14 1.414(2) .
C4 C7 1.490(2) .
C4 C8 1.429(2) .
C4 C10 1.377(2) .
C5 C13 1.422(2) .
C5 C20 1.470(2) .
C6 C7 1.397(2) .
C6 C11 1.392(2) .
C7 C15 1.398(2) .
C8 C12 1.368(2) .
C9 C16 1.404(2) .
C9 C17 1.402(2) .
C9 C21 1.467(2) .
C11 C19 1.387(2) .
C13 C14 1.363(2) .
C15 C18 1.393(2) .
C16 C17 1.383(2) 3_666
C18 C19 1.386(2) .
C20 C21 1.339(2) .

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
C5 N1 C2 117.71(13) . .
C3 C2 N1 122.81(14) . .
C12 C2 N1 118.80(14) . .
C12 C2 C3 118.37(13) . .
C10 C3 C2 119.33(14) . .
C14 C3 C2 117.59(13) . .
C14 C3 C10 123.09(14) . .
C8 C4 C7 120.34(13) . .
C10 C4 C7 121.61(14) . .
C10 C4 C8 118.04(13) . .
C13 C5 N1 122.88(14) . .
C20 C5 N1 118.60(14) . .
C20 C5 C13 118.48(14) . .
C11 C6 C7 120.93(15) . .
C6 C7 C4 120.98(14) . .
C15 C7 C4 120.97(14) . .
C15 C7 C6 118.04(14) . .
C12 C8 C4 121.36(14) . .
C17 C9 C16 117.60(14) . .
C21 C9 C16 119.16(14) . .
C21 C9 C17 123.23(15) . .
C4 C10 C3 121.84(14) . .
C19 C11 C6 120.23(14) . .
C8 C12 C2 121.05(14) . .
C14 C13 C5 119.97(15) . .
C13 C14 C3 118.96(15) . .
C18 C15 C7 121.05(15) . .
C17 C16 C9 121.61(15) 3_666 .
C16 C17 C9 120.79(15) 3_666 .
C19 C18 C15 120.10(15) . .
C18 C19 C11 119.63(14) . .
C21 C20 C5 124.33(15) . .
C20 C21 C9 125.92(15) . .

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 0 -4 0.0279 3.0078 -0.0003 -4.0005 0.0129 0.9789 0.0242
-3 0 4 0.0279 -3.0078 0.0003 4.0005 -0.0129 -0.9789 -0.0242
-4 5 0 0.0165 -3.9981 4.9977 -0.0010 0.0330 -0.0580 1.0732
5 -4 -1 0.0359 5.0008 -3.9982 -0.9993 0.0310 0.2990 -0.8649
18 1 1 0.0098 18.0043 1.0001 1.0006 1.0108 -0.1092 -0.0220
-18 -1 -1 0.0098 -18.0043 -1.0001 -1.0006 -1.0108 0.1092 0.0220

