# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_20180126-3
_database_code_depnum_ccdc_archive 'CCDC 1857041'
_audit_update_record             
;
2018-07-20 deposited with the CCDC.
2018-12-16 downloaded from the CCDC.
;
_audit_creation_date             2018-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.33(C39 H24 N2)'
_chemical_formula_sum            'C13 H8 N0.67'
_chemical_formula_weight         173.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   33.7852(9)
_cell_length_b                   9.1188(2)
_cell_length_c                   8.6590(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.866(3)
_cell_angle_gamma                90
_cell_volume                     2653.70(13)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8870
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3440
_cell_measurement_theta_min      2.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blank
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            25807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.853
_diffrn_reflns_theta_min         2.629
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  23.00   0.50    1.00    --    0.00 -82.00 -30.00  112
  2  ω    -44.00 -19.00   0.50    1.00    --    0.00 -77.00 150.00   50
  3  ω     -1.00  28.00   0.50    1.00    --    0.00 -77.00 150.00   58
  4  ω    -32.00  25.00   0.50    1.00    --    0.00 -82.00  30.00  114
  5  ω    -33.00  15.00   0.50    1.00    --    0.00 -82.00-120.00   96
  6  ω    -32.00  24.00   0.50    1.00    --    0.00 -82.00  90.00  112
  7  ω      7.00 126.00   0.50    4.00    --   94.60 -82.00-120.00  238
  8  ω      5.00  60.00   0.50    4.00    --   94.60 -61.00  60.00  110
  9  ω    154.00 181.00   0.50    4.00    --   94.60  82.00-180.00   54
 10  ω     79.00 110.00   0.50    4.00    --   94.60 -61.00 -90.00   62
 11  ω      6.00 118.00   0.50    4.00    --   94.60 -61.00 120.00  224
 12  ω     76.00 161.00   0.50    4.00    --   94.60  15.00  30.00  170
 13  ω      7.00  82.00   0.50    4.00    --   94.60 -15.00 120.00  150
 14  ω      5.00 109.00   0.50    4.00    --   94.60 -61.00-120.00  208
 15  ω     10.00 101.00   0.50    4.00    --   94.60 -82.00  30.00  182
 16  ω     77.00 125.00   0.50    4.00    --   94.60 -82.00 -30.00   96
 17  ω     67.00 102.00   0.50    4.00    --   94.60 -30.00   0.00   70
 18  ω     18.00  54.00   0.50    4.00    --   94.60 -30.00   0.00   72
 19  ω      7.00  34.00   0.50    4.00    --   94.60 -82.00 -30.00   54
 20  ω     29.00  56.00   0.50    4.00    --   94.60 -61.00 -90.00   54
 21  ω     41.00 111.00   0.50    4.00    --   94.60 -30.00-150.00  140
 22  ω     82.00 107.00   0.50    4.00    --   94.60 -82.00  60.00   50
 23  ω      5.00 121.00   0.50    4.00    --   94.60 -82.00 120.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0456700000
_diffrn_orient_matrix_UB_12      -0.0125638000
_diffrn_orient_matrix_UB_13      -0.0263278000
_diffrn_orient_matrix_UB_21      0.0032408000
_diffrn_orient_matrix_UB_22      -0.1676134000
_diffrn_orient_matrix_UB_23      0.0194693000
_diffrn_orient_matrix_UB_31      -0.0024033000
_diffrn_orient_matrix_UB_32      0.0167709000
_diffrn_orient_matrix_UB_33      0.1758279000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4253
_reflns_number_total             5311
_reflns_odcompleteness_completeness 99.74
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.267
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+0.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1580
_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:
 C00A(H00A), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014)
;
_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 0.87826(4) 0.37772(16) 0.68747(16) 0.0285(3) Uani 1 1 d . . . . .
C002 C 0.84536(5) 0.58733(19) 0.74278(19) 0.0268(4) Uani 1 1 d . . . . .
C003 C 0.81940(5) 0.49892(19) 0.63644(19) 0.0267(4) Uani 1 1 d . . . . .
C004 C 0.84062(5) 0.37151(19) 0.60460(19) 0.0269(4) Uani 1 1 d . . . . .
C005 C 0.68520(5) 0.55287(19) 0.13963(19) 0.0286(4) Uani 1 1 d . . . . .
C006 C 0.72493(5) 0.45123(19) 0.3696(2) 0.0279(4) Uani 1 1 d . . . . .
C007 C 0.69012(5) 0.43569(19) 0.4433(2) 0.0282(4) Uani 1 1 d . . . . .
C008 C 0.65207(5) 0.47581(19) 0.3636(2) 0.0279(4) Uani 1 1 d . . . . .
C009 C 0.90969(5) 0.2734(2) 0.68574(19) 0.0289(4) Uani 1 1 d . . . . .
C00A C 0.78140(5) 0.52303(19) 0.56127(19) 0.0281(4) Uani 1 1 d . . . . .
H00A H 0.767310 0.607204 0.581818 0.034 Uiso 1 1 calc R . . . .
C00B C 0.61125(5) 0.5844(2) 0.13167(19) 0.0296(4) Uani 1 1 d . . . . .
C00C C 0.88129(5) 0.50836(19) 0.77093(19) 0.0276(4) Uani 1 1 d . . . . .
C00D C 0.76482(5) 0.41972(19) 0.4552(2) 0.0287(4) Uani 1 1 d . . . . .
C00E C 0.65035(5) 0.53649(19) 0.2133(2) 0.0289(4) Uani 1 1 d . . . . .
C00F C 0.69074(5) 0.37849(19) 0.5977(2) 0.0307(4) Uani 1 1 d . . . . .
H00F H 0.714967 0.353089 0.651842 0.037 Uiso 1 1 calc R . . . .
C00G C 0.72288(5) 0.50696(18) 0.21674(19) 0.0274(4) Uani 1 1 d . . . . .
C00H C 0.84183(5) 0.7241(2) 0.81108(19) 0.0294(4) Uani 1 1 d . . . . .
H00H H 0.818568 0.778423 0.791568 0.035 Uiso 1 1 calc R . . . .
C00I C 0.75739(5) 0.5228(2) 0.1366(2) 0.0311(4) Uani 1 1 d . . . . .
H00I H 0.781888 0.492272 0.184523 0.037 Uiso 1 1 calc R . . . .
C00J C 0.61713(5) 0.4510(2) 0.4394(2) 0.0320(4) Uani 1 1 d . . . . .
H00J H 0.592361 0.472874 0.387575 0.038 Uiso 1 1 calc R . . . .
C00K C 0.82423(5) 0.26594(19) 0.5001(2) 0.0295(4) Uani 1 1 d . . . . .
H00K H 0.838063 0.180932 0.480324 0.035 Uiso 1 1 calc R . . . .
N00L N 0.47479(5) 0.7732(2) -0.1777(2) 0.0556(5) Uani 1 1 d . . . . .
C00M C 0.68479(5) 0.6171(2) -0.0117(2) 0.0327(4) Uani 1 1 d . . . . .
H00M H 0.660801 0.649880 -0.062172 0.039 Uiso 1 1 calc R . . . .
C00N C 0.91299(5) 0.5615(2) 0.8714(2) 0.0315(4) Uani 1 1 d . . . . .
H00N H 0.936374 0.507939 0.891696 0.038 Uiso 1 1 calc R . . . .
C00O C 0.90837(5) 0.6961(2) 0.9392(2) 0.0342(4) Uani 1 1 d . . . . .
H00O H 0.928985 0.733506 1.007282 0.041 Uiso 1 1 calc R . . . .
C00P C 0.53949(5) 0.6782(2) -0.0234(2) 0.0328(4) Uani 1 1 d . . . . .
C00Q C 0.78649(5) 0.29299(19) 0.4269(2) 0.0303(4) Uani 1 1 d . . . . .
H00Q H 0.775102 0.224427 0.356255 0.036 Uiso 1 1 calc R . . . .
C00R C 0.90502(5) 0.1317(2) 0.7380(2) 0.0330(4) Uani 1 1 d . . . . .
H00R H 0.880848 0.101801 0.770120 0.040 Uiso 1 1 calc R . . . .
C00S C 0.87345(5) 0.7779(2) 0.9084(2) 0.0320(4) Uani 1 1 d . . . . .
H00S H 0.871496 0.869603 0.953969 0.038 Uiso 1 1 calc R . . . .
C00T C 0.75537(6) 0.5819(2) -0.0090(2) 0.0342(4) Uani 1 1 d . . . . .
H00T H 0.778266 0.589803 -0.059628 0.041 Uiso 1 1 calc R . . . .
C00U C 0.59612(5) 0.7225(2) 0.1600(2) 0.0352(4) Uani 1 1 d . . . . .
H00U H 0.610128 0.783915 0.231876 0.042 Uiso 1 1 calc R . . . .
C00V C 0.65677(5) 0.3606(2) 0.6668(2) 0.0334(4) Uani 1 1 d . . . . .
H00V H 0.658070 0.324923 0.767808 0.040 Uiso 1 1 calc R . . . .
C00W C 0.61933(5) 0.3957(2) 0.5863(2) 0.0338(4) Uani 1 1 d . . . . .
H00W H 0.596177 0.380997 0.633814 0.041 Uiso 1 1 calc R . . . .
C00X C 0.58969(5) 0.4931(2) 0.0249(2) 0.0330(4) Uani 1 1 d . . . . .
H00X H 0.599408 0.400333 0.005164 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.94569(5) 0.3174(2) 0.6359(2) 0.0343(4) Uani 1 1 d . . . . .
H00Y H 0.948585 0.412059 0.598739 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.55390(5) 0.5393(2) -0.0521(2) 0.0341(4) Uani 1 1 d . . . . .
H00Z H 0.539595 0.477523 -0.122766 0.041 Uiso 1 1 calc R . . . .
C010 C 0.97278(6) 0.0787(2) 0.6959(2) 0.0382(4) Uani 1 1 d . . . . .
H010 H 0.994054 0.013575 0.701028 0.046 Uiso 1 1 calc R . . . .
C011 C 0.71838(6) 0.6311(2) -0.0830(2) 0.0348(4) Uani 1 1 d . . . . .
H011 H 0.717213 0.673277 -0.181092 0.042 Uiso 1 1 calc R . . . .
C012 C 0.93678(6) 0.0347(2) 0.7422(2) 0.0369(4) Uani 1 1 d . . . . .
H012 H 0.933739 -0.060931 0.776446 0.044 Uiso 1 1 calc R . . . .
C013 C 0.56051(5) 0.7701(2) 0.0828(2) 0.0368(4) Uani 1 1 d . . . . .
H013 H 0.550779 0.862992 0.102099 0.044 Uiso 1 1 calc R . . . .
C014 C 0.97725(5) 0.2197(2) 0.6418(2) 0.0393(5) Uani 1 1 d . . . . .
H014 H 1.001433 0.249080 0.609391 0.047 Uiso 1 1 calc R . . . .
C015 C 0.50326(5) 0.7303(2) -0.1082(2) 0.0397(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C004 1.396(2) . ?
N001 C009 1.427(2) . ?
N001 C00C 1.392(2) . ?
C002 C003 1.450(2) . ?
C002 C00C 1.411(2) . ?
C002 C00H 1.390(2) . ?
C003 C004 1.407(2) . ?
C003 C00A 1.396(2) . ?
C004 C00K 1.397(2) . ?
C005 C00E 1.403(2) . ?
C005 C00G 1.438(2) . ?
C005 C00M 1.434(2) . ?
C006 C007 1.401(2) . ?
C006 C00D 1.498(2) . ?
C006 C00G 1.413(2) . ?
C007 C008 1.443(2) . ?
C007 C00F 1.434(2) . ?
C008 C00E 1.410(2) . ?
C008 C00J 1.426(2) . ?
C009 C00R 1.384(3) . ?
C009 C00Y 1.390(2) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.393(2) . ?
C00B C00E 1.498(2) . ?
C00B C00U 1.390(3) . ?
C00B C00X 1.393(2) . ?
C00C C00N 1.396(2) . ?
C00D C00Q 1.403(2) . ?
C00F H00F 0.9300 . ?
C00F C00V 1.357(3) . ?
C00G C00I 1.424(2) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.381(2) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.366(3) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.363(3) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.387(2) . ?
N00L C015 1.150(2) . ?
C00M H00M 0.9300 . ?
C00M C011 1.352(3) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.376(3) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.398(3) . ?
C00P C00Z 1.388(3) . ?
C00P C013 1.385(3) . ?
C00P C015 1.442(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C012 1.389(3) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C011 1.417(3) . ?
C00U H00U 0.9300 . ?
C00U C013 1.385(2) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.417(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.385(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.386(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.379(3) . ?
C010 C014 1.382(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 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
C004 N001 C009 127.41(14) . . ?
C00C N001 C004 108.44(14) . . ?
C00C N001 C009 124.11(14) . . ?
C00C C002 C003 106.25(15) . . ?
C00H C002 C003 134.12(16) . . ?
C00H C002 C00C 119.59(15) . . ?
C004 C003 C002 107.23(14) . . ?
C00A C003 C002 132.56(16) . . ?
C00A C003 C004 120.08(15) . . ?
N001 C004 C003 108.75(14) . . ?
N001 C004 C00K 129.87(16) . . ?
C00K C004 C003 121.33(15) . . ?
C00E C005 C00G 120.14(15) . . ?
C00E C005 C00M 121.91(16) . . ?
C00M C005 C00G 117.94(16) . . ?
C007 C006 C00D 120.69(15) . . ?
C007 C006 C00G 119.96(15) . . ?
C00G C006 C00D 119.20(15) . . ?
C006 C007 C008 120.36(15) . . ?
C006 C007 C00F 121.90(15) . . ?
C00F C007 C008 117.74(15) . . ?
C00E C008 C007 119.44(16) . . ?
C00E C008 C00J 121.95(16) . . ?
C00J C008 C007 118.61(15) . . ?
C00R C009 N001 120.60(16) . . ?
C00R C009 C00Y 120.23(17) . . ?
C00Y C009 N001 119.13(16) . . ?
C003 C00A H00A 120.3 . . ?
C00D C00A C003 119.33(16) . . ?
C00D C00A H00A 120.3 . . ?
C00U C00B C00E 120.22(15) . . ?
C00U C00B C00X 118.78(16) . . ?
C00X C00B C00E 121.00(16) . . ?
N001 C00C C002 109.33(15) . . ?
N001 C00C C00N 129.17(16) . . ?
C00N C00C C002 121.49(16) . . ?
C00A C00D C006 118.51(15) . . ?
C00A C00D C00Q 119.36(15) . . ?
C00Q C00D C006 122.07(15) . . ?
C005 C00E C008 120.26(15) . . ?
C005 C00E C00B 119.67(15) . . ?
C008 C00E C00B 120.07(15) . . ?
C007 C00F H00F 119.2 . . ?
C00V C00F C007 121.50(16) . . ?
C00V C00F H00F 119.2 . . ?
C006 C00G C005 119.75(15) . . ?
C006 C00G C00I 121.93(15) . . ?
C00I C00G C005 118.31(15) . . ?
C002 C00H H00H 120.5 . . ?
C00S C00H C002 118.91(16) . . ?
C00S C00H H00H 120.5 . . ?
C00G C00I H00I 119.2 . . ?
C00T C00I C00G 121.58(16) . . ?
C00T C00I H00I 119.2 . . ?
C008 C00J H00J 119.4 . . ?
C00W C00J C008 121.30(16) . . ?
C00W C00J H00J 119.4 . . ?
C004 C00K H00K 121.3 . . ?
C00Q C00K C004 117.30(16) . . ?
C00Q C00K H00K 121.3 . . ?
C005 C00M H00M 119.2 . . ?
C011 C00M C005 121.69(17) . . ?
C011 C00M H00M 119.2 . . ?
C00C C00N H00N 121.2 . . ?
C00O C00N C00C 117.52(16) . . ?
C00O C00N H00N 121.2 . . ?
C00N C00O H00O 119.2 . . ?
C00N C00O C00S 121.64(16) . . ?
C00S C00O H00O 119.2 . . ?
C00Z C00P C015 120.30(18) . . ?
C013 C00P C00Z 120.35(16) . . ?
C013 C00P C015 119.31(18) . . ?
C00D C00Q H00Q 118.7 . . ?
C00K C00Q C00D 122.59(16) . . ?
C00K C00Q H00Q 118.7 . . ?
C009 C00R H00R 120.3 . . ?
C009 C00R C012 119.34(17) . . ?
C012 C00R H00R 120.3 . . ?
C00H C00S C00O 120.78(17) . . ?
C00H C00S H00S 119.6 . . ?
C00O C00S H00S 119.6 . . ?
C00I C00T H00T 120.0 . . ?
C00I C00T C011 120.00(17) . . ?
C011 C00T H00T 120.0 . . ?
C00B C00U H00U 119.5 . . ?
C013 C00U C00B 121.03(17) . . ?
C013 C00U H00U 119.5 . . ?
C00F C00V H00V 119.7 . . ?
C00F C00V C00W 120.57(17) . . ?
C00W C00V H00V 119.7 . . ?
C00J C00W C00V 120.22(17) . . ?
C00J C00W H00W 119.9 . . ?
C00V C00W H00W 119.9 . . ?
C00B C00X H00X 119.7 . . ?
C00Z C00X C00B 120.64(17) . . ?
C00Z C00X H00X 119.7 . . ?
C009 C00Y H00Y 120.1 . . ?
C014 C00Y C009 119.82(18) . . ?
C014 C00Y H00Y 120.1 . . ?
C00P C00Z H00Z 120.1 . . ?
C00X C00Z C00P 119.73(17) . . ?
C00X C00Z H00Z 120.1 . . ?
C012 C010 H010 120.0 . . ?
C012 C010 C014 119.98(18) . . ?
C014 C010 H010 120.0 . . ?
C00M C011 C00T 120.43(17) . . ?
C00M C011 H011 119.8 . . ?
C00T C011 H011 119.8 . . ?
C00R C012 H012 119.7 . . ?
C010 C012 C00R 120.60(19) . . ?
C010 C012 H012 119.7 . . ?
C00P C013 H013 120.3 . . ?
C00U C013 C00P 119.47(18) . . ?
C00U C013 H013 120.3 . . ?
C00Y C014 H014 120.0 . . ?
C010 C014 C00Y 120.00(18) . . ?
C010 C014 H014 120.0 . . ?
N00L C015 C00P 178.7(2) . . ?


_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 3.160
_oxdiff_exptl_absorpt_empirical_full_min 0.325
####################################################################### 
# 
# 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_20180108-2
_database_code_depnum_ccdc_archive 'CCDC 1857042'
_audit_update_record             
;
2018-07-20 deposited with the CCDC.
2018-12-16 downloaded from the CCDC.
;
_audit_creation_date             2018-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.33(C39 H24 N2)'
_chemical_formula_sum            'C13 H8 N0.67'
_chemical_formula_weight         173.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   7.4203(2)
_cell_length_b                   13.3663(3)
_cell_length_c                   14.5908(4)
_cell_angle_alpha                96.694(2)
_cell_angle_beta                 97.320(2)
_cell_angle_gamma                98.178(2)
_cell_volume                     1407.32(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8790
_cell_measurement_theta_min      4.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blank
_exptl_crystal_F_000             544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13410
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.958
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  27.00   0.50    0.50    --    0.00 -77.00  60.00  144
  2  ω    -33.00  13.00   0.50    0.50    --    0.00 -82.00 150.00   92
  3  ω    -26.00  15.00   0.50    0.50    --    0.00 -82.00   0.00   82
  4  ω    -33.00  25.00   0.50    0.50    --    0.00 -82.00 -90.00  116
  5  ω    -33.00  -2.00   0.50    0.50    --    0.00 -82.00-150.00   62
  6  ω      5.00  35.00   0.50    0.50    --   94.60 -82.00-180.00   60
  7  ω      5.00 118.00   0.50    0.50    --   94.60 -61.00-120.00  226
  8  ω    130.00 183.00   0.50    0.50    --   94.60  30.00-120.00  106
  9  ω    128.00 154.00   0.50    0.50    --   94.60  82.00-180.00   52
 10  ω      5.00 114.00   0.50    0.50    --   94.60 -61.00  30.00  218
 11  ω     73.00 183.00   0.50    0.50    --   94.60  15.00 -30.00  220
 12  ω     79.00 124.00   0.50    0.50    --   94.60  30.00 -90.00   90
 13  ω    147.00 182.00   0.50    0.50    --   94.60  30.00 -90.00   70
 14  ω     81.00 126.00   0.50    0.50    --   94.60  61.00 -30.00   90
 15  ω     55.00 125.00   0.50    0.50    --   94.60 -82.00-120.00  140
 16  ω     89.00 126.00   0.50    0.50    --   94.60 -82.00  90.00   74
 17  ω    140.00 182.00   0.50    0.50    --   94.60  61.00 -30.00   84
 18  ω     43.00  97.00   0.50    0.50    --   94.60 -82.00-180.00  108
 19  ω      5.00 120.00   0.50    0.50    --   94.60 -82.00  30.00  230
 20  ω     68.00  99.00   0.50    0.50    --   94.60 -82.00 -30.00   62
 21  ω     80.00 122.00   0.50    0.50    --   94.60  30.00-120.00   84
 22  ω     22.00  81.00   0.50    0.50    --   94.60 -45.00 120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298714000
_diffrn_orient_matrix_UB_12      -0.0237246000
_diffrn_orient_matrix_UB_13      -0.1072252000
_diffrn_orient_matrix_UB_21      0.0237351000
_diffrn_orient_matrix_UB_22      0.1151053000
_diffrn_orient_matrix_UB_23      -0.0070754000
_diffrn_orient_matrix_UB_31      0.2085741000
_diffrn_orient_matrix_UB_32      0.0025617000
_diffrn_orient_matrix_UB_33      0.0014506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5051
_reflns_number_total             5492
_reflns_odcompleteness_completeness 99.84
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+1.0992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1408
_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:
 C8(H8), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C30(H30), C31(H31), C33(H33), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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
C1AA C 0.0978(2) 0.39662(12) 0.25517(12) 0.0199(3) Uani 1 1 d . . . . .
C2 C -0.0199(2) 0.55811(12) 0.23845(12) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.0771(2) 0.57061(12) 0.16276(11) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.1942(2) 0.40941(12) 0.17927(11) 0.0193(3) Uani 1 1 d . . . . .
N5 N -0.4993(2) 0.83158(10) 0.35393(10) 0.0212(3) Uani 1 1 d . . . . .
C6 C -0.0094(2) 0.47226(12) 0.28550(12) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.1830(2) 0.49465(12) 0.13169(11) 0.0187(3) Uani 1 1 d . . . . .
C8 C 0.2720(2) 0.59404(14) 0.01053(12) 0.0236(4) Uani 1 1 d . . . . .
H8 H 0.333549 0.601763 -0.040503 0.028 Uiso 1 1 calc R . . . .
C9 C 0.0770(2) 0.65927(13) 0.11598(12) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.010690 0.709723 0.135669 0.025 Uiso 1 1 calc R . . . .
C10 C 0.4900(2) 0.34166(13) 0.20357(12) 0.0217(3) Uani 1 1 d . . . . .
H10 H 0.531755 0.395877 0.251018 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6544(3) 0.11296(14) 0.09507(13) 0.0265(4) Uani 1 1 d . . . . .
C12 C 0.6023(2) 0.26993(13) 0.18443(12) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.718498 0.275613 0.218975 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3153(2) 0.33378(12) 0.15279(11) 0.0198(3) Uani 1 1 d . . . . .
C14 C -0.1388(2) 0.63388(12) 0.26752(12) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.2778(2) 0.50912(13) 0.05355(12) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.344456 0.459760 0.031777 0.026 Uiso 1 1 calc R . . . .
C16 C -0.1034(2) 0.45747(13) 0.36418(12) 0.0227(3) Uani 1 1 d . . . . .
H16 H -0.173488 0.505613 0.384790 0.027 Uiso 1 1 calc R . . . .
C17 C -0.0815(2) 0.70985(13) 0.34392(12) 0.0218(3) Uani 1 1 d . . . . .
H17 H 0.035802 0.715547 0.377272 0.026 Uiso 1 1 calc R . . . .
C18 C 0.1727(2) 0.67062(13) 0.04312(12) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.172871 0.729248 0.014486 0.028 Uiso 1 1 calc R . . . .
C19 C -0.4329(2) 0.69355(13) 0.24562(12) 0.0222(3) Uani 1 1 d . . . . .
H19 H -0.550241 0.687879 0.212343 0.027 Uiso 1 1 calc R . . . .
C20 C -0.3751(2) 0.76791(12) 0.32335(12) 0.0202(3) Uani 1 1 d . . . . .
C21 C 0.3675(3) 0.18156(14) 0.06011(13) 0.0297(4) Uani 1 1 d . . . . .
H21 H 0.327223 0.128254 0.011656 0.036 Uiso 1 1 calc R . . . .
C22 C 0.0122(2) 0.29923(14) 0.37859(13) 0.0253(4) Uani 1 1 d . . . . .
H22 H 0.018210 0.242424 0.409414 0.030 Uiso 1 1 calc R . . . .
C23 C 0.2565(3) 0.25359(14) 0.07992(14) 0.0289(4) Uani 1 1 d . . . . .
H23 H 0.141492 0.248638 0.044379 0.035 Uiso 1 1 calc R . . . .
C24 C -0.1977(2) 0.77700(12) 0.37067(12) 0.0220(3) Uani 1 1 d . . . . .
H24 H -0.156425 0.828466 0.420650 0.026 Uiso 1 1 calc R . . . .
C25 C -0.3142(2) 0.62817(13) 0.21828(12) 0.0222(3) Uani 1 1 d . . . . .
H25 H -0.352727 0.579471 0.165900 0.027 Uiso 1 1 calc R . . . .
C26 C -0.5333(3) 0.84104(13) 0.60738(13) 0.0264(4) Uani 1 1 d . . . . .
H26 H -0.483866 0.819710 0.662236 0.032 Uiso 1 1 calc R . . . .
N27 N 0.7466(2) 0.05232(13) 0.08082(12) 0.0373(4) Uani 1 1 d . . . . .
C28 C 0.1038(2) 0.30989(13) 0.30406(12) 0.0230(3) Uani 1 1 d . . . . .
H28 H 0.171305 0.259934 0.284613 0.028 Uiso 1 1 calc R . . . .
C29 C -0.5428(2) 0.84645(12) 0.44473(12) 0.0208(3) Uani 1 1 d . . . . .
C30 C -0.6730(3) 0.90085(14) 0.60982(13) 0.0275(4) Uani 1 1 d . . . . .
H30 H -0.713899 0.919447 0.666079 0.033 Uiso 1 1 calc R . . . .
C31 C -0.4666(2) 0.81269(13) 0.52532(12) 0.0238(4) Uani 1 1 d . . . . .
H31 H -0.374208 0.772500 0.524203 0.029 Uiso 1 1 calc R . . . .
C32 C -0.6148(2) 0.88092(12) 0.29713(12) 0.0219(3) Uani 1 1 d . . . . .
C33 C -0.0921(2) 0.37434(14) 0.40932(12) 0.0251(4) Uani 1 1 d . . . . .
H33 H -0.153080 0.366826 0.460562 0.030 Uiso 1 1 calc R . . . .
C34 C 0.5398(2) 0.18924(13) 0.11302(12) 0.0226(3) Uani 1 1 d . . . . .
C35 C -0.8603(3) 0.98151(14) 0.30975(14) 0.0293(4) Uani 1 1 d . . . . .
H35 H -0.939791 1.011420 0.344732 0.035 Uiso 1 1 calc R . . . .
C36 C -0.6866(2) 0.90491(12) 0.44512(12) 0.0212(3) Uani 1 1 d . . . . .
C37 C -0.7335(2) 0.92617(12) 0.35113(13) 0.0224(3) Uani 1 1 d . . . . .
C38 C -0.6166(3) 0.89231(14) 0.20310(13) 0.0274(4) Uani 1 1 d . . . . .
H38 H -0.535693 0.863921 0.167972 0.033 Uiso 1 1 calc R . . . .
C39 C -0.8659(3) 0.99122(15) 0.21640(15) 0.0344(4) Uani 1 1 d . . . . .
H39 H -0.951184 1.026848 0.187901 0.041 Uiso 1 1 calc R . . . .
C40 C -0.7437(3) 0.94762(15) 0.16437(14) 0.0326(4) Uani 1 1 d . . . . .
H40 H -0.748132 0.956096 0.101805 0.039 Uiso 1 1 calc R . . . .
C41 C -0.7506(2) 0.93245(13) 0.52935(13) 0.0254(4) Uani 1 1 d . . . . .
H41 H -0.844402 0.971650 0.530945 0.030 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
C1AA C4 1.407(2) . ?
C1AA C6 1.437(2) . ?
C1AA C28 1.433(2) . ?
C2 C3 1.406(2) . ?
C2 C6 1.411(2) . ?
C2 C14 1.494(2) . ?
C3 C7 1.437(2) . ?
C3 C9 1.435(2) . ?
C4 C7 1.408(2) . ?
C4 C13 1.495(2) . ?
N5 C20 1.418(2) . ?
N5 C29 1.402(2) . ?
N5 C32 1.401(2) . ?
C6 C16 1.436(2) . ?
C7 C15 1.432(2) . ?
C8 C15 1.363(2) . ?
C8 C18 1.417(2) . ?
C9 C18 1.363(2) . ?
C10 C12 1.384(2) . ?
C10 C13 1.392(2) . ?
C11 N27 1.150(2) . ?
C11 C34 1.440(2) . ?
C12 C34 1.392(2) . ?
C13 C23 1.397(2) . ?
C14 C17 1.395(2) . ?
C14 C25 1.392(2) . ?
C16 C33 1.363(2) . ?
C17 C24 1.388(2) . ?
C19 C20 1.396(2) . ?
C19 C25 1.388(2) . ?
C20 C24 1.389(2) . ?
C21 C23 1.382(2) . ?
C21 C34 1.390(3) . ?
C22 C28 1.364(3) . ?
C22 C33 1.419(3) . ?
C26 C30 1.397(3) . ?
C26 C31 1.386(3) . ?
C29 C31 1.390(2) . ?
C29 C36 1.410(2) . ?
C30 C41 1.379(3) . ?
C32 C37 1.407(2) . ?
C32 C38 1.397(3) . ?
C35 C37 1.398(2) . ?
C35 C39 1.379(3) . ?
C36 C37 1.442(2) . ?
C36 C41 1.401(2) . ?
C38 C40 1.384(3) . ?
C39 C40 1.400(3) . ?

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
C4 C1AA C6 119.67(15) . . ?
C4 C1AA C28 121.81(15) . . ?
C28 C1AA C6 118.52(15) . . ?
C3 C2 C6 119.99(15) . . ?
C3 C2 C14 120.23(15) . . ?
C6 C2 C14 119.76(14) . . ?
C2 C3 C7 120.06(15) . . ?
C2 C3 C9 121.64(15) . . ?
C9 C3 C7 118.29(15) . . ?
C1AA C4 C7 120.40(15) . . ?
C1AA C4 C13 118.96(14) . . ?
C7 C4 C13 120.58(14) . . ?
C29 N5 C20 125.52(14) . . ?
C32 N5 C20 126.09(14) . . ?
C32 N5 C29 108.03(13) . . ?
C2 C6 C1AA 120.08(15) . . ?
C2 C6 C16 121.82(15) . . ?
C16 C6 C1AA 118.09(15) . . ?
C4 C7 C3 119.75(15) . . ?
C4 C7 C15 121.68(15) . . ?
C15 C7 C3 118.55(15) . . ?
C15 C8 C18 120.37(16) . . ?
C18 C9 C3 120.95(15) . . ?
C12 C10 C13 120.92(15) . . ?
N27 C11 C34 179.7(2) . . ?
C10 C12 C34 119.39(16) . . ?
C10 C13 C4 119.20(14) . . ?
C10 C13 C23 118.89(15) . . ?
C23 C13 C4 121.89(15) . . ?
C17 C14 C2 122.27(15) . . ?
C25 C14 C2 119.44(15) . . ?
C25 C14 C17 118.28(15) . . ?
C8 C15 C7 121.09(15) . . ?
C33 C16 C6 121.38(16) . . ?
C24 C17 C14 120.72(16) . . ?
C9 C18 C8 120.69(16) . . ?
C25 C19 C20 119.66(16) . . ?
C19 C20 N5 119.67(15) . . ?
C24 C20 N5 120.97(15) . . ?
C24 C20 C19 119.35(15) . . ?
C23 C21 C34 119.63(17) . . ?
C28 C22 C33 120.35(16) . . ?
C21 C23 C13 120.69(17) . . ?
C17 C24 C20 120.47(15) . . ?
C19 C25 C14 121.44(16) . . ?
C31 C26 C30 121.71(17) . . ?
C22 C28 C1AA 121.25(16) . . ?
N5 C29 C36 108.68(15) . . ?
C31 C29 N5 129.69(15) . . ?
C31 C29 C36 121.63(16) . . ?
C41 C30 C26 120.40(17) . . ?
C26 C31 C29 117.64(16) . . ?
N5 C32 C37 109.19(15) . . ?
C38 C32 N5 129.22(16) . . ?
C38 C32 C37 121.51(16) . . ?
C16 C33 C22 120.40(16) . . ?
C12 C34 C11 119.33(16) . . ?
C21 C34 C11 120.21(16) . . ?
C21 C34 C12 120.45(16) . . ?
C39 C35 C37 119.17(18) . . ?
C29 C36 C37 107.34(15) . . ?
C41 C36 C29 119.23(16) . . ?
C41 C36 C37 133.40(16) . . ?
C32 C37 C36 106.76(15) . . ?
C35 C37 C32 119.72(17) . . ?
C35 C37 C36 133.48(17) . . ?
C40 C38 C32 117.23(17) . . ?
C35 C39 C40 120.24(18) . . ?
C38 C40 C39 122.09(18) . . ?
C30 C41 C36 119.34(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.208 0.156 0.851 12.4 2.9 ?
2 0.500 0.500 0.500 99.9 42.7 ?
3 0.792 0.844 0.149 12.4 2.9 ?


_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.323
