# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_exp_36
_database_code_depnum_ccdc_archive 'CCDC 1979104'
loop_
_audit_author_name
_audit_author_address
'Hongguang Lu'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 N6'
_chemical_formula_sum            'C46 H32 N6'
_chemical_formula_weight         668.77
_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                   7.0373(5)
_cell_length_b                   11.8990(9)
_cell_length_c                   12.0268(13)
_cell_angle_alpha                112.083(8)
_cell_angle_beta                 90.451(7)
_cell_angle_gamma                106.906(6)
_cell_volume                     885.04(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.1080
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6614
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.696
_diffrn_reflns_theta_min         4.002
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   7.00   0.50    5.00    --   40.90 -82.00 -30.00   54
  2  ω     19.00  67.00   0.50    5.00    --   40.90  77.00  60.00   96
  3  ω     29.00  63.00   0.50    5.00    --   40.90 -77.00 -90.00   68
  4  ω     35.00  64.00   0.50    5.00    --   40.90 -82.00 -30.00   58
  5  ω    -45.00 -12.00   0.50    5.00    --   40.90 -65.00-150.00   66
  6  ω    102.00 130.00   0.50    5.00    --   40.90  77.00  60.00   56
  7  ω     89.00 115.00   0.50    5.00    --   40.90  77.00-150.00   52
  8  ω      7.00  64.00   0.50    5.00    --   40.90 -65.00  60.00  114
  9  ω    -47.00 -21.00   0.50    5.00    --   40.90 -65.00  60.00   52
 10  ω    -42.00 -13.00   0.50    5.00    --   40.90 -54.00 -90.00   58
 11  ω     25.00  61.00   0.50    5.00    --   40.90 -65.00-150.00   72
 12  ω    -10.00  19.00   0.50    5.00    --   40.90 -65.00-180.00   58
 13  ω     26.00  54.00   0.50    5.00    --   40.90 -65.00-180.00   56
 14  ω    -47.00 -16.00   0.50    5.00    --   40.90 -65.00-180.00   62
 15  ω     28.00  54.00   0.50    5.00    --   40.90 -82.00-180.00   52
 16  ω    -47.00 -21.00   0.50    5.00    --   40.90 -77.00 -90.00   52
 17  ω     15.00  41.00   0.50    5.00    --   40.90  77.00-150.00   52
 18  ω     17.00  42.00   0.50    5.00    --   40.90  82.00 120.00   50
 19  ω     51.00 115.00   0.50    5.00    --   40.90  82.00 120.00  128
 20  ω     33.00  72.00   0.50    5.00    --   40.90 -54.00 -90.00   78
 21  ω     85.00 111.00   0.50   10.00    --   93.40 -82.00 -60.00   52
 22  ω      6.00  99.00   0.50   10.00    --   93.40 -82.00-120.00  186
 23  ω     86.00 182.00   0.50   10.00    --   93.40  50.00 150.00  192
 24  ω    145.00 171.00   0.50   10.00    --   93.40  59.00-180.00   52
 25  ω     66.00 119.00   0.50   10.00    --   93.40  59.00-180.00  106
 26  ω      6.00 121.00   0.50   10.00    --   93.40 -82.00-150.00  230
 27  ω     76.00 183.00   0.50   10.00    --   93.40  68.00  30.00  214
 28  ω    104.00 150.00   0.50   10.00    --   93.40  59.00   0.00   92
 29  ω     45.00  89.00   0.50   10.00    --   93.40 -82.00  90.00   88
 30  ω    107.00 182.00   0.50   10.00    --   93.40  50.00  60.00  150
 31  ω     19.00 104.00   0.50   10.00    --   93.40 -82.00 120.00  170
 32  ω     60.00 110.00   0.50   10.00    --   93.40  50.00  90.00  100
 33  ω    107.00 133.00   0.50   10.00    --   93.40  68.00 -60.00   52
 34  ω     72.00  97.00   0.50   10.00    --   93.40  68.00 -60.00   50
 35  ω    127.00 182.00   0.50   10.00    --   93.40  50.00 -90.00  110
 36  ω      4.00 119.00   0.50   10.00    --   93.40 -82.00 -30.00  230
 37  ω     65.00  95.00   0.50   10.00    --   93.40 -82.00-180.00   60
 38  ω     22.00  48.00   0.50   10.00    --   93.40 -82.00-180.00   52
 39  ω     41.00  98.00   0.50   10.00    --   93.40 -82.00  30.00  114
 40  ω      4.00  70.00   0.50   10.00    --   93.40 -82.00   0.00  132
 41  ω     54.00  95.00   0.50   10.00    --   93.40 -82.00 -90.00   82
 42  ω     69.00 137.00   0.50   10.00    --   93.40  68.00  90.00  136
 43  ω    149.00 182.00   0.50   10.00    --   93.40  82.00 -60.00   66
 44  ω     78.00 109.00   0.50   10.00    --   93.40  82.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      -0.0052894000
_diffrn_orient_matrix_UB_12      0.1326000000
_diffrn_orient_matrix_UB_13      0.0121389000
_diffrn_orient_matrix_UB_21      0.2294959000
_diffrn_orient_matrix_UB_22      0.0452342000
_diffrn_orient_matrix_UB_23      0.0041972000
_diffrn_orient_matrix_UB_31      -0.0241665000
_diffrn_orient_matrix_UB_32      -0.0455310000
_diffrn_orient_matrix_UB_33      -0.1388676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1661
_reflns_number_total             3021
_reflns_odcompleteness_completeness 95.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1323
_refine_ls_restrained_S_all      1.372
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3884
_refine_ls_wR_factor_ref         0.4332
_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:
 C005(H005), C007(H007), C008(H008), C00C(H00C), C00D(H00D), C00E(H00E),
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
;
_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 0.1788(7) 0.7675(4) 0.8978(4) 0.0679(14) Uani 1 1 d . . . . .
C002 C 0.3351(8) 0.8868(5) 0.9507(4) 0.0596(14) Uani 1 1 d . . . . .
C003 C 0.4463(9) 0.8828(5) 0.6548(5) 0.0640(15) Uani 1 1 d . . . . .
C004 C 0.4272(9) 0.9481(5) 0.8775(4) 0.0605(14) Uani 1 1 d . . . . .
C005 C 0.3398(9) 0.8991(5) 0.7491(4) 0.0606(14) Uani 1 1 d . . . . .
H005 H 0.201761 0.878128 0.732457 0.073 Uiso 1 1 calc R U . . .
C006 C 0.0206(8) 0.7370(5) 0.9652(5) 0.0606(14) Uani 1 1 d . . . . .
C007 C -0.0716(9) 0.6137(6) 0.9548(5) 0.0728(17) Uani 1 1 d . . . . .
H007 H -0.030669 0.547624 0.901804 0.087 Uiso 1 1 calc R U . . .
C008 C 0.4116(9) 0.9423(5) 1.0746(5) 0.0624(15) Uani 1 1 d . . . . .
H008 H 0.351369 0.903516 1.125261 0.075 Uiso 1 1 calc R U . . .
N009 N 0.3756(14) 0.7580(8) 0.3128(6) 0.118(3) Uani 1 1 d . . . . .
C00A C 0.3567(10) 0.8454(5) 0.5281(5) 0.0652(16) Uani 1 1 d . . . . .
C00B C 0.2287(10) 0.6659(5) 0.8046(5) 0.0678(17) Uani 1 1 d . . . . .
C00C C 0.4109(12) 0.6483(7) 0.8135(6) 0.086(2) Uani 1 1 d . . . . .
H00C H 0.504296 0.700911 0.881841 0.104 Uiso 1 1 calc R U . . .
C00D C -0.2006(9) 0.8042(7) 1.1105(5) 0.0769(18) Uani 1 1 d . . . . .
H00D H -0.241893 0.868929 1.165348 0.092 Uiso 1 1 calc R U . . .
C00E C -0.0497(10) 0.8359(6) 1.0421(5) 0.0711(16) Uani 1 1 d . . . . .
H00E H 0.002804 0.919159 1.046992 0.085 Uiso 1 1 calc R U . . .
C00F C 0.6541(12) 0.8922(7) 0.6746(5) 0.0777(18) Uani 1 1 d . . . . .
C00G C -0.2886(10) 0.6820(7) 1.0994(6) 0.0803(19) Uani 1 1 d . . . . .
H00G H -0.391789 0.663242 1.143884 0.096 Uiso 1 1 calc R U . . .
N00H N 0.8158(10) 0.8918(8) 0.6857(6) 0.106(2) Uani 1 1 d . . . . .
C00I C -0.2236(10) 0.5862(6) 1.0217(6) 0.0783(18) Uani 1 1 d . . . . .
H00I H -0.282344 0.502459 1.014217 0.094 Uiso 1 1 calc R U . . .
C00J C 0.4546(13) 0.7954(9) 0.4313(6) 0.108(3) Uani 1 1 d . . . . .
H00J H 0.578035 0.786524 0.446651 0.130 Uiso 1 1 calc R U . . .
C00K C 0.2040(14) 0.7692(8) 0.2950(6) 0.092(2) Uani 1 1 d . . . . .
H00K H 0.146694 0.739546 0.215135 0.110 Uiso 1 1 calc R U . . .
C00L C 0.0864(12) 0.5841(7) 0.7053(6) 0.092(2) Uani 1 1 d . . . . .
H00L H -0.039169 0.594082 0.699869 0.110 Uiso 1 1 calc R U . . .
C00M C 0.1805(12) 0.8604(9) 0.5027(6) 0.094(2) Uani 1 1 d . . . . .
H00M H 0.113501 0.897264 0.565667 0.113 Uiso 1 1 calc R U . . .
C00N C 0.1336(18) 0.4866(8) 0.6135(7) 0.110(3) Uani 1 1 d . . . . .
H00N H 0.038686 0.431594 0.546493 0.132 Uiso 1 1 calc R U . . .
C00O C 0.4562(14) 0.5521(9) 0.7207(9) 0.116(3) Uani 1 1 d . . . . .
H00O H 0.582070 0.542524 0.726134 0.139 Uiso 1 1 calc R U . . .
C00P C 0.319(2) 0.4707(9) 0.6207(9) 0.124(3) Uani 1 1 d . . . . .
H00P H 0.349813 0.405880 0.558905 0.149 Uiso 1 1 calc R U . . .
C00Q C 0.0981(13) 0.8214(10) 0.3838(6) 0.107(3) Uani 1 1 d . . . . .
H00Q H -0.023845 0.830342 0.365409 0.129 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
N001 C002 1.426(7) . ?
N001 C006 1.424(7) . ?
N001 C00B 1.441(7) . ?
C002 C004 1.394(7) . ?
C002 C008 1.409(8) . ?
C003 C005 1.348(7) . ?
C003 C00A 1.493(8) . ?
C003 C00F 1.445(10) . ?
C004 C005 1.485(8) . ?
C004 C008 1.373(8) 2_677 ?
C005 H005 0.9300 . ?
C006 C007 1.378(8) . ?
C006 C00E 1.419(8) . ?
C007 H007 0.9300 . ?
C007 C00I 1.380(8) . ?
C008 H008 0.9300 . ?
N009 C00J 1.380(11) . ?
N009 C00K 1.279(11) . ?
C00A C00J 1.383(8) . ?
C00A C00M 1.351(10) . ?
C00B C00C 1.368(10) . ?
C00B C00L 1.385(9) . ?
C00C H00C 0.9300 . ?
C00C C00O 1.384(11) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.400(8) . ?
C00D C00G 1.358(10) . ?
C00E H00E 0.9300 . ?
C00F N00H 1.146(9) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.374(10) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.365(12) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.393(12) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.389(10) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.376(15) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.372(14) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 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
C002 N001 C00B 116.2(4) . . ?
C006 N001 C002 119.4(4) . . ?
C006 N001 C00B 119.6(4) . . ?
C004 C002 N001 119.8(5) . . ?
C004 C002 C008 117.7(5) . . ?
C008 C002 N001 122.3(5) . . ?
C005 C003 C00A 123.3(6) . . ?
C005 C003 C00F 118.8(5) . . ?
C00F C003 C00A 117.7(5) . . ?
C002 C004 C005 119.2(5) . . ?
C008 C004 C002 120.5(5) 2_677 . ?
C008 C004 C005 120.1(5) 2_677 . ?
C003 C005 C004 124.7(6) . . ?
C003 C005 H005 117.7 . . ?
C004 C005 H005 117.7 . . ?
C007 C006 N001 122.1(5) . . ?
C007 C006 C00E 118.7(5) . . ?
C00E C006 N001 119.1(5) . . ?
C006 C007 H007 119.4 . . ?
C006 C007 C00I 121.2(6) . . ?
C00I C007 H007 119.4 . . ?
C002 C008 H008 119.1 . . ?
C004 C008 C002 121.7(5) 2_677 . ?
C004 C008 H008 119.1 2_677 . ?
C00K N009 C00J 117.1(7) . . ?
C00J C00A C003 120.6(7) . . ?
C00M C00A C003 122.2(5) . . ?
C00M C00A C00J 117.2(6) . . ?
C00C C00B N001 121.4(6) . . ?
C00C C00B C00L 120.0(6) . . ?
C00L C00B N001 118.5(6) . . ?
C00B C00C H00C 120.0 . . ?
C00B C00C C00O 119.9(7) . . ?
C00O C00C H00C 120.0 . . ?
C00E C00D H00D 118.9 . . ?
C00G C00D H00D 118.9 . . ?
C00G C00D C00E 122.2(6) . . ?
C006 C00E H00E 121.0 . . ?
C00D C00E C006 117.9(6) . . ?
C00D C00E H00E 121.0 . . ?
N00H C00F C003 175.7(7) . . ?
C00D C00G H00G 120.3 . . ?
C00D C00G C00I 119.3(5) . . ?
C00I C00G H00G 120.3 . . ?
C007 C00I H00I 119.8 . . ?
C00G C00I C007 120.4(6) . . ?
C00G C00I H00I 119.8 . . ?
N009 C00J C00A 122.4(8) . . ?
N009 C00J H00J 118.8 . . ?
C00A C00J H00J 118.8 . . ?
N009 C00K H00K 117.4 . . ?
N009 C00K C00Q 125.2(7) . . ?
C00Q C00K H00K 117.4 . . ?
C00B C00L H00L 120.4 . . ?
C00B C00L C00N 119.2(8) . . ?
C00N C00L H00L 120.4 . . ?
C00A C00M H00M 119.6 . . ?
C00A C00M C00Q 120.9(7) . . ?
C00Q C00M H00M 119.6 . . ?
C00L C00N H00N 119.5 . . ?
C00P C00N C00L 120.9(8) . . ?
C00P C00N H00N 119.5 . . ?
C00C C00O H00O 119.5 . . ?
C00P C00O C00C 121.1(9) . . ?
C00P C00O H00O 119.5 . . ?
C00N C00P H00P 120.6 . . ?
C00O C00P C00N 118.8(8) . . ?
C00O C00P H00P 120.6 . . ?
C00K C00Q C00M 117.1(9) . . ?
C00K C00Q H00Q 121.5 . . ?
C00M C00Q H00Q 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C002 C004 C005 9.8(9) . . . . ?
N001 C002 C004 C008 -174.8(5) . . . 2_677 ?
N001 C002 C008 C004 174.7(6) . . . 2_677 ?
N001 C006 C007 C00I 179.4(6) . . . . ?
N001 C006 C00E C00D -177.8(6) . . . . ?
N001 C00B C00C C00O -178.1(7) . . . . ?
N001 C00B C00L C00N 179.0(7) . . . . ?
C002 N001 C006 C007 -146.2(6) . . . . ?
C002 N001 C006 C00E 36.1(9) . . . . ?
C002 N001 C00B C00C 39.4(8) . . . . ?
C002 N001 C00B C00L -141.4(6) . . . . ?
C002 C004 C005 C003 -135.1(6) . . . . ?
C003 C00A C00J N009 179.1(7) . . . . ?
C003 C00A C00M C00Q -178.1(7) . . . . ?
C004 C002 C008 C004 -0.8(10) . . . 2_677 ?
C005 C003 C00A C00J -161.6(7) . . . . ?
C005 C003 C00A C00M 19.4(10) . . . . ?
C006 N001 C002 C004 -147.4(6) . . . . ?
C006 N001 C002 C008 37.2(9) . . . . ?
C006 N001 C00B C00C -115.7(7) . . . . ?
C006 N001 C00B C00L 63.5(8) . . . . ?
C006 C007 C00I C00G 0.9(11) . . . . ?
C007 C006 C00E C00D 4.5(9) . . . . ?
C008 C002 C004 C005 -174.6(5) . . . . ?
C008 C002 C004 C008 0.8(10) . . . 2_677 ?
C008 C004 C005 C003 49.5(9) 2_677 . . . ?
N009 C00K C00Q C00M -2.7(14) . . . . ?
C00A C003 C005 C004 -173.8(5) . . . . ?
C00A C00M C00Q C00K -0.8(13) . . . . ?
C00B N001 C002 C004 57.4(8) . . . . ?
C00B N001 C002 C008 -117.9(6) . . . . ?
C00B N001 C006 C007 8.1(9) . . . . ?
C00B N001 C006 C00E -169.6(6) . . . . ?
C00B C00C C00O C00P -2.1(13) . . . . ?
C00B C00L C00N C00P 0.2(13) . . . . ?
C00C C00B C00L C00N -1.9(11) . . . . ?
C00C C00O C00P C00N 0.4(16) . . . . ?
C00D C00G C00I C007 -0.6(11) . . . . ?
C00E C006 C007 C00I -2.9(10) . . . . ?
C00E C00D C00G C00I 2.3(11) . . . . ?
C00F C003 C005 C004 11.0(9) . . . . ?
C00F C003 C00A C00J 13.6(9) . . . . ?
C00F C003 C00A C00M -165.4(6) . . . . ?
C00G C00D C00E C006 -4.2(10) . . . . ?
C00J N009 C00K C00Q 3.7(14) . . . . ?
C00J C00A C00M C00Q 2.8(12) . . . . ?
C00K N009 C00J C00A -1.3(14) . . . . ?
C00L C00B C00C C00O 2.8(11) . . . . ?
C00L C00N C00P C00O 0.5(15) . . . . ?
C00M C00A C00J N009 -1.9(12) . . . . ?

_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 6.168
_oxdiff_exptl_absorpt_empirical_full_min 0.275
