# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_bb-296
_database_code_depnum_ccdc_archive 'CCDC 2171068'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N2'
_chemical_formula_sum            'C26 H20 N2'
_chemical_formula_weight         360.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H20 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.8743(10)
_cell_length_b                   5.4117(2)
_cell_length_c                   16.0179(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.488(4)
_cell_angle_gamma                90
_cell_volume                     1890.34(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7329
_cell_measurement_temperature    119.97(11)
_cell_measurement_theta_max      29.3760
_cell_measurement_theta_min      4.1030
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13668
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  43.00   1.00    3.02    --   10.87 -77.00-120.00   71
  2  ω    -13.00  78.00   1.00    3.02    --   10.87  37.00  90.00   91
  3  ω    -10.00  83.00   1.00    3.02    --   10.87  37.00 -30.00   93
  4  ω    -42.00  14.00   1.00    3.02    --   10.87 -77.00 150.00   56
  5  ω    -13.00  81.00   1.00    3.02    --   10.87  57.00-180.00   94
  6  ω    -58.00  39.00   1.00    3.02    --   10.87 -57.00  30.00   97
  7  ω    -66.00 -40.00   1.00    3.02    --  -11.58 122.00 -88.50   26
  8  ω     17.00  42.00   1.00    3.02    --  -11.58  19.00  30.00   25
  9  ω    -84.00 -56.00   1.00    3.02    --  -11.58 150.00  47.74   28
 10  ω    -50.00  -5.00   1.00    3.02    --  -11.58  19.00  30.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310484000
_diffrn_orient_matrix_UB_12      -0.0236667000
_diffrn_orient_matrix_UB_13      -0.0137843000
_diffrn_orient_matrix_UB_21      0.0076215000
_diffrn_orient_matrix_UB_22      0.0045813000
_diffrn_orient_matrix_UB_23      -0.0421931000
_diffrn_orient_matrix_UB_31      0.0059766000
_diffrn_orient_matrix_UB_32      -0.1288770000
_diffrn_orient_matrix_UB_33      0.0010368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1609
_reflns_number_total             1807
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.096
_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)+(0.0421P)²+1.9589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1192
_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), C006(H006), C007(H007), C008(H008), C009(H009), C00A(H00A),
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E)
;
_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 0.52780(5) 0.1873(2) 0.77441(7) 0.0194(3) Uani 1 1 d . . . . .
C002 C 0.57421(6) 0.2784(2) 0.74034(9) 0.0185(3) Uani 1 1 d . . . . .
C003 C 0.57167(6) 0.4116(3) 0.65850(9) 0.0193(3) Uani 1 1 d . . . . .
C004 C 0.63485(6) 0.2574(3) 0.78884(9) 0.0193(3) Uani 1 1 d . . . . .
C005 C 0.67911(7) 0.4388(3) 0.78130(9) 0.0230(3) Uani 1 1 d . . . . .
H005 H 0.671131 0.571244 0.743087 0.028 Uiso 1 1 calc R U . . .
C006 C 0.53647(7) 0.6242(3) 0.64534(9) 0.0242(4) Uani 1 1 d . . . . .
H006 H 0.512301 0.681737 0.688112 0.029 Uiso 1 1 calc R U . . .
C007 C 0.64778(7) 0.0617(3) 0.84435(9) 0.0235(3) Uani 1 1 d . . . . .
H007 H 0.618275 -0.065012 0.849683 0.028 Uiso 1 1 calc R U . . .
C008 C 0.60690(7) 0.3301(3) 0.59496(9) 0.0246(4) Uani 1 1 d . . . . .
H008 H 0.631947 0.187435 0.603331 0.030 Uiso 1 1 calc R U . . .
C009 C 0.73494(7) 0.4283(3) 0.82908(10) 0.0268(4) Uani 1 1 d . . . . .
H009 H 0.764782 0.553609 0.823623 0.032 Uiso 1 1 calc R U . . .
C00A C 0.57018(7) 0.6679(3) 0.50741(9) 0.0281(4) Uani 1 1 d . . . . .
H00A H 0.569328 0.754213 0.455685 0.034 Uiso 1 1 calc R U . . .
C00B C 0.74697(7) 0.2354(3) 0.88453(10) 0.0287(4) Uani 1 1 d . . . . .
H00B H 0.784898 0.228521 0.917662 0.034 Uiso 1 1 calc R U . . .
C00C C 0.53627(7) 0.7528(3) 0.57059(10) 0.0283(4) Uani 1 1 d . . . . .
H00C H 0.512739 0.899732 0.562806 0.034 Uiso 1 1 calc R U . . .
C00D C 0.60538(7) 0.4572(3) 0.51950(9) 0.0291(4) Uani 1 1 d . . . . .
H00D H 0.628703 0.398809 0.475937 0.035 Uiso 1 1 calc R U . . .
C00E C 0.70346(7) 0.0522(3) 0.89153(10) 0.0283(4) Uani 1 1 d . . . . .
H00E H 0.711950 -0.081448 0.929124 0.034 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 N001 1.393(2) 2_656 ?
N001 C002 1.2877(18) . ?
C002 C003 1.4932(19) . ?
C002 C004 1.488(2) . ?
C003 C006 1.391(2) . ?
C003 C008 1.395(2) . ?
C004 C005 1.391(2) . ?
C004 C007 1.397(2) . ?
C005 H005 0.9500 . ?
C005 C009 1.391(2) . ?
C006 H006 0.9500 . ?
C006 C00C 1.385(2) . ?
C007 H007 0.9500 . ?
C007 C00E 1.383(2) . ?
C008 H008 0.9500 . ?
C008 C00D 1.389(2) . ?
C009 H009 0.9500 . ?
C009 C00B 1.383(2) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.380(2) . ?
C00A C00D 1.381(2) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.385(2) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?

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 N001 116.40(13) . 2_656 ?
N001 C002 C003 125.48(13) . . ?
N001 C002 C004 116.72(13) . . ?
C004 C002 C003 117.75(12) . . ?
C006 C003 C002 120.96(12) . . ?
C006 C003 C008 118.79(13) . . ?
C008 C003 C002 120.20(13) . . ?
C005 C004 C002 119.94(13) . . ?
C005 C004 C007 118.85(14) . . ?
C007 C004 C002 121.18(13) . . ?
C004 C005 H005 119.6 . . ?
C004 C005 C009 120.73(14) . . ?
C009 C005 H005 119.6 . . ?
C003 C006 H006 119.6 . . ?
C00C C006 C003 120.73(14) . . ?
C00C C006 H006 119.6 . . ?
C004 C007 H007 119.9 . . ?
C00E C007 C004 120.10(14) . . ?
C00E C007 H007 119.9 . . ?
C003 C008 H008 120.0 . . ?
C00D C008 C003 120.09(14) . . ?
C00D C008 H008 120.0 . . ?
C005 C009 H009 120.0 . . ?
C00B C009 C005 119.94(14) . . ?
C00B C009 H009 120.0 . . ?
C00C C00A H00A 120.1 . . ?
C00C C00A C00D 119.87(14) . . ?
C00D C00A H00A 120.1 . . ?
C009 C00B H00B 120.2 . . ?
C009 C00B C00E 119.68(14) . . ?
C00E C00B H00B 120.2 . . ?
C006 C00C H00C 120.0 . . ?
C00A C00C C006 120.09(15) . . ?
C00A C00C H00C 120.0 . . ?
C008 C00D H00D 119.8 . . ?
C00A C00D C008 120.40(14) . . ?
C00A C00D H00D 119.8 . . ?
C007 C00E C00B 120.69(15) . . ?
C007 C00E H00E 119.7 . . ?
C00B C00E H00E 119.7 . . ?

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 N001 C002 C003 8.39(18) 2_656 . . . ?
N001 N001 C002 C004 -174.35(9) 2_656 . . . ?
N001 C002 C003 C006 58.7(2) . . . . ?
N001 C002 C003 C008 -124.12(16) . . . . ?
N001 C002 C004 C005 -148.51(13) . . . . ?
N001 C002 C004 C007 29.45(19) . . . . ?
C002 C003 C006 C00C 177.29(13) . . . . ?
C002 C003 C008 C00D -178.72(13) . . . . ?
C002 C004 C005 C009 176.95(13) . . . . ?
C002 C004 C007 C00E -177.09(13) . . . . ?
C003 C002 C004 C005 28.96(19) . . . . ?
C003 C002 C004 C007 -153.08(13) . . . . ?
C003 C006 C00C C00A 1.4(2) . . . . ?
C003 C008 C00D C00A 1.5(2) . . . . ?
C004 C002 C003 C006 -118.56(15) . . . . ?
C004 C002 C003 C008 58.65(18) . . . . ?
C004 C005 C009 C00B 0.3(2) . . . . ?
C004 C007 C00E C00B 0.0(2) . . . . ?
C005 C004 C007 C00E 0.9(2) . . . . ?
C005 C009 C00B C00E 0.6(2) . . . . ?
C006 C003 C008 C00D -1.5(2) . . . . ?
C007 C004 C005 C009 -1.1(2) . . . . ?
C008 C003 C006 C00C 0.0(2) . . . . ?
C009 C00B C00E C007 -0.8(2) . . . . ?
C00C C00A C00D C008 0.0(2) . . . . ?
C00D C00A C00C C006 -1.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.610
####################################################################### 
# 
# 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_bb_657
_database_code_depnum_ccdc_archive 'CCDC 2171069'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H12 Br4 N'
_chemical_formula_sum            'C25 H12 Br4 N'
_chemical_formula_weight         646.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H12 Br4 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.5392(7)
_cell_length_b                   14.9833(9)
_cell_length_c                   27.7960(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4389.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5720
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.2040
_cell_measurement_theta_min      3.6350
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.157
_exptl_absorpt_coefficient_mu    7.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.733
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  91.50   0.75   35.70    --   10.87   0.00 150.00  162
  2  ω     42.00  99.00   0.75   35.70    --   10.87 178.00  60.00   76
  3  ω    -21.00   4.50   0.75   35.70    --  -11.58  37.00 -30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353961000
_diffrn_orient_matrix_UB_12      0.0338408000
_diffrn_orient_matrix_UB_13      0.0117016000
_diffrn_orient_matrix_UB_21      -0.0555235000
_diffrn_orient_matrix_UB_22      0.0265305000
_diffrn_orient_matrix_UB_23      0.0018783000
_diffrn_orient_matrix_UB_31      -0.0137782000
_diffrn_orient_matrix_UB_32      -0.0197439000
_diffrn_orient_matrix_UB_33      0.0226269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3867
_reflns_number_total             5515
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.070
_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)+(0.0386P)²+16.9613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1216
_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:
 C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00G(H00G),
 C00M(H00M), C00N(H00N), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U)
;
_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
Br01 Br 0.36970(6) 0.37550(4) 0.12700(2) 0.02996(15) Uani 1 1 d . . . . .
Br02 Br -0.16908(5) 0.71114(4) 0.27869(2) 0.03302(16) Uani 1 1 d . . . . .
Br03 Br 0.38702(6) 0.12422(4) 0.50023(2) 0.03615(17) Uani 1 1 d . . . . .
Br04 Br 0.78738(6) 0.62019(4) 0.45547(2) 0.04351(18) Uani 1 1 d . . . . .
N005 N 0.2511(4) 0.4608(3) 0.33337(14) 0.0253(10) Uani 1 1 d . . . . .
C006 C 0.3176(4) 0.4481(3) 0.37550(14) 0.0122(9) Uani 1 1 d . . . . .
C007 C 0.3397(5) 0.4022(3) 0.19298(17) 0.0201(10) Uani 1 1 d . . . . .
C008 C 0.0350(5) 0.5904(3) 0.26314(18) 0.0205(10) Uani 1 1 d . . . . .
H008 H 0.016945 0.597954 0.229896 0.025 Uiso 1 1 calc R U . . .
C009 C 0.2426(5) 0.4602(3) 0.20441(16) 0.0205(10) Uani 1 1 d . . . . .
H009 H 0.192649 0.487454 0.180028 0.025 Uiso 1 1 calc R U . . .
C00A C 0.4453(5) 0.2952(3) 0.46264(16) 0.0239(11) Uani 1 1 d . . . . .
H00A H 0.515381 0.294058 0.484125 0.029 Uiso 1 1 calc R U . . .
C00B C -0.0330(5) 0.6353(3) 0.29773(19) 0.0249(11) Uani 1 1 d . . . . .
C00C C 0.4161(5) 0.3615(3) 0.22780(18) 0.0237(11) Uani 1 1 d . . . . .
H00C H 0.483350 0.323168 0.218295 0.028 Uiso 1 1 calc R U . . .
C00D C 0.3934(5) 0.3772(3) 0.27628(18) 0.0245(11) Uani 1 1 d . . . . .
H00D H 0.443178 0.349229 0.300491 0.029 Uiso 1 1 calc R U . . .
C00E C 0.1310(5) 0.5338(3) 0.27853(16) 0.0196(10) Uani 1 1 d . . . . .
C00F C 0.2202(5) 0.4776(3) 0.25316(17) 0.0191(10) Uani 1 1 d . . . . .
C00G C 0.5981(5) 0.4898(4) 0.44523(19) 0.0274(12) Uani 1 1 d . . . . .
H00G H 0.642790 0.460376 0.470340 0.033 Uiso 1 1 calc R U . . .
C00H C 0.2962(5) 0.4347(3) 0.28800(16) 0.0207(10) Uani 1 1 d . . . . .
C00I C 0.3611(5) 0.2255(4) 0.46004(17) 0.0262(12) Uani 1 1 d . . . . .
C00J C 0.4232(5) 0.3686(4) 0.43207(16) 0.0236(11) Uani 1 1 d . . . . .
C00K C 0.1540(5) 0.5231(3) 0.32786(17) 0.0224(11) Uani 1 1 d . . . . .
C00L C 0.4242(5) 0.4985(4) 0.38823(17) 0.0251(11) Uani 1 1 d . . . . .
C00M C -0.0096(5) 0.6258(3) 0.3466(2) 0.0284(12) Uani 1 1 d . . . . .
H00M H -0.058672 0.658632 0.369139 0.034 Uiso 1 1 calc R U . . .
C00N C 0.0853(5) 0.5686(3) 0.36273(18) 0.0260(12) Uani 1 1 d . . . . .
H00N H 0.102183 0.560980 0.396044 0.031 Uiso 1 1 calc R U . . .
C00O C 0.4900(5) 0.4516(4) 0.42467(17) 0.0239(11) Uani 1 1 d . . . . .
C00P C 0.6378(5) 0.5707(4) 0.42818(19) 0.0310(13) Uani 1 1 d . . . . .
C00Q C 0.2555(6) 0.2261(4) 0.42998(18) 0.0295(12) Uani 1 1 d . . . . .
H00Q H 0.198423 0.176993 0.430280 0.035 Uiso 1 1 calc R U . . .
C00R C 0.3188(5) 0.3679(3) 0.40124(17) 0.0238(11) Uani 1 1 d . . . . .
C00S C 0.5746(6) 0.6166(4) 0.3918(2) 0.0340(13) Uani 1 1 d . . . . .
H00S H 0.606562 0.672258 0.380749 0.041 Uiso 1 1 calc R U . . .
C00T C 0.4641(6) 0.5809(4) 0.37151(18) 0.0292(12) Uani 1 1 d . . . . .
H00T H 0.418345 0.611943 0.347266 0.035 Uiso 1 1 calc R U . . .
C00U C 0.2330(5) 0.2981(4) 0.39944(18) 0.0289(12) Uani 1 1 d . . . . .
H00U H 0.162077 0.299215 0.378368 0.035 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
Br01 C007 1.903(5) . ?
Br02 C00B 1.905(5) . ?
Br03 C00I 1.905(5) . ?
Br04 C00P 1.900(6) . ?
N005 C006 1.378(6) . ?
N005 C00H 1.403(6) . ?
N005 C00K 1.393(6) . ?
C006 C00L 1.399(7) . ?
C006 C00R 1.398(6) . ?
C007 C009 1.381(7) . ?
C007 C00C 1.398(7) . ?
C008 H008 0.9500 . ?
C008 C00B 1.375(7) . ?
C008 C00E 1.388(7) . ?
C009 H009 0.9500 . ?
C009 C00F 1.400(7) . ?
C00A H00A 0.9500 . ?
C00A C00I 1.372(7) . ?
C00A C00J 1.409(7) . ?
C00B C00M 1.387(8) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.388(7) . ?
C00D H00D 0.9500 . ?
C00D C00H 1.379(7) . ?
C00E C00F 1.446(7) . ?
C00E C00K 1.402(7) . ?
C00F C00H 1.411(7) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.398(7) . ?
C00G C00P 1.367(8) . ?
C00I C00Q 1.392(8) . ?
C00J C00O 1.443(7) . ?
C00J C00R 1.395(7) . ?
C00K C00N 1.389(7) . ?
C00L C00O 1.415(7) . ?
C00L C00T 1.384(7) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.392(7) . ?
C00N H00N 0.9500 . ?
C00P C00S 1.392(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.393(7) . ?
C00R C00U 1.383(8) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.401(8) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?

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
C006 N005 C00H 123.5(4) . . ?
C006 N005 C00K 124.0(4) . . ?
C00K N005 C00H 109.7(4) . . ?
N005 C006 C00L 123.3(4) . . ?
N005 C006 C00R 123.9(4) . . ?
C00R C006 C00L 109.1(4) . . ?
C009 C007 Br01 118.5(4) . . ?
C009 C007 C00C 122.8(4) . . ?
C00C C007 Br01 118.7(4) . . ?
C00B C008 H008 121.2 . . ?
C00B C008 C00E 117.6(5) . . ?
C00E C008 H008 121.2 . . ?
C007 C009 H009 121.2 . . ?
C007 C009 C00F 117.7(4) . . ?
C00F C009 H009 121.2 . . ?
C00I C00A H00A 121.5 . . ?
C00I C00A C00J 117.1(5) . . ?
C00J C00A H00A 121.5 . . ?
C008 C00B Br02 119.3(4) . . ?
C008 C00B C00M 122.8(5) . . ?
C00M C00B Br02 117.8(4) . . ?
C007 C00C H00C 120.0 . . ?
C00D C00C C007 120.0(5) . . ?
C00D C00C H00C 120.0 . . ?
C00C C00D H00D 121.2 . . ?
C00H C00D C00C 117.6(5) . . ?
C00H C00D H00D 121.2 . . ?
C008 C00E C00F 132.8(4) . . ?
C008 C00E C00K 119.9(5) . . ?
C00K C00E C00F 107.3(4) . . ?
C009 C00F C00E 133.6(4) . . ?
C009 C00F C00H 119.0(4) . . ?
C00H C00F C00E 107.4(4) . . ?
C00O C00G H00G 121.0 . . ?
C00P C00G H00G 121.0 . . ?
C00P C00G C00O 118.1(5) . . ?
N005 C00H C00F 107.3(4) . . ?
C00D C00H N005 129.7(4) . . ?
C00D C00H C00F 123.0(4) . . ?
C00A C00I Br03 118.9(4) . . ?
C00A C00I C00Q 123.0(5) . . ?
C00Q C00I Br03 118.1(4) . . ?
C00A C00J C00O 132.7(5) . . ?
C00R C00J C00A 119.6(5) . . ?
C00R C00J C00O 107.7(4) . . ?
N005 C00K C00E 108.2(4) . . ?
C00N C00K N005 129.5(5) . . ?
C00N C00K C00E 122.4(5) . . ?
C006 C00L C00O 107.8(4) . . ?
C00T C00L C006 129.9(5) . . ?
C00T C00L C00O 122.3(5) . . ?
C00B C00M H00M 119.8 . . ?
C00B C00M C00N 120.4(5) . . ?
C00N C00M H00M 119.8 . . ?
C00K C00N C00M 116.9(5) . . ?
C00K C00N H00N 121.6 . . ?
C00M C00N H00N 121.6 . . ?
C00G C00O C00J 133.8(5) . . ?
C00G C00O C00L 119.3(5) . . ?
C00L C00O C00J 106.9(5) . . ?
C00G C00P Br04 117.5(4) . . ?
C00G C00P C00S 122.9(5) . . ?
C00S C00P Br04 119.6(4) . . ?
C00I C00Q H00Q 119.8 . . ?
C00I C00Q C00U 120.4(5) . . ?
C00U C00Q H00Q 119.8 . . ?
C00J C00R C006 108.3(5) . . ?
C00U C00R C006 128.7(5) . . ?
C00U C00R C00J 122.9(5) . . ?
C00P C00S H00S 120.0 . . ?
C00P C00S C00T 120.1(5) . . ?
C00T C00S H00S 120.0 . . ?
C00L C00T C00S 117.3(5) . . ?
C00L C00T H00T 121.4 . . ?
C00S C00T H00T 121.4 . . ?
C00Q C00U H00U 121.6 . . ?
C00R C00U C00Q 116.9(5) . . ?
C00R C00U H00U 121.6 . . ?

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
Br01 C007 C009 C00F 178.7(4) . . . . ?
Br01 C007 C00C C00D -177.7(4) . . . . ?
Br02 C00B C00M C00N 177.4(4) . . . . ?
Br03 C00I C00Q C00U -179.2(4) . . . . ?
Br04 C00P C00S C00T -179.8(4) . . . . ?
N005 C006 C00L C00O -162.4(4) . . . . ?
N005 C006 C00L C00T 19.4(8) . . . . ?
N005 C006 C00R C00J 161.5(4) . . . . ?
N005 C006 C00R C00U -20.2(8) . . . . ?
N005 C00K C00N C00M -178.3(5) . . . . ?
C006 N005 C00H C00D 15.9(9) . . . . ?
C006 N005 C00H C00F -165.5(4) . . . . ?
C006 N005 C00K C00E 165.0(5) . . . . ?
C006 N005 C00K C00N -16.1(9) . . . . ?
C006 C00L C00O C00G -177.4(4) . . . . ?
C006 C00L C00O C00J 2.7(6) . . . . ?
C006 C00L C00T C00S 178.7(5) . . . . ?
C006 C00R C00U C00Q -178.7(5) . . . . ?
C007 C009 C00F C00E 179.0(5) . . . . ?
C007 C009 C00F C00H -0.7(7) . . . . ?
C007 C00C C00D C00H -1.2(7) . . . . ?
C008 C00B C00M C00N -0.5(8) . . . . ?
C008 C00E C00F C009 0.4(10) . . . . ?
C008 C00E C00F C00H -180.0(5) . . . . ?
C008 C00E C00K N005 177.8(5) . . . . ?
C008 C00E C00K C00N -1.2(8) . . . . ?
C009 C007 C00C C00D 1.6(8) . . . . ?
C009 C00F C00H N005 -177.7(4) . . . . ?
C009 C00F C00H C00D 1.0(8) . . . . ?
C00A C00I C00Q C00U 2.2(8) . . . . ?
C00A C00J C00O C00G -1.2(10) . . . . ?
C00A C00J C00O C00L 178.7(5) . . . . ?
C00A C00J C00R C006 179.3(4) . . . . ?
C00A C00J C00R C00U 0.9(8) . . . . ?
C00B C008 C00E C00F -179.7(5) . . . . ?
C00B C008 C00E C00K 1.0(7) . . . . ?
C00B C00M C00N C00K 0.4(8) . . . . ?
C00C C007 C009 C00F -0.6(7) . . . . ?
C00C C00D C00H N005 178.4(5) . . . . ?
C00C C00D C00H C00F -0.1(8) . . . . ?
C00E C008 C00B Br02 -178.1(4) . . . . ?
C00E C008 C00B C00M -0.2(8) . . . . ?
C00E C00F C00H N005 2.6(5) . . . . ?
C00E C00F C00H C00D -178.7(5) . . . . ?
C00E C00K C00N C00M 0.4(8) . . . . ?
C00F C00E C00K N005 -1.6(6) . . . . ?
C00F C00E C00K C00N 179.4(5) . . . . ?
C00G C00P C00S C00T 1.0(8) . . . . ?
C00H N005 C006 C00L 73.6(7) . . . . ?
C00H N005 C006 C00R -82.5(7) . . . . ?
C00H N005 C00K C00E 3.3(6) . . . . ?
C00H N005 C00K C00N -177.8(5) . . . . ?
C00I C00A C00J C00O -179.5(5) . . . . ?
C00I C00A C00J C00R 0.3(7) . . . . ?
C00I C00Q C00U C00R -0.9(8) . . . . ?
C00J C00A C00I Br03 179.6(4) . . . . ?
C00J C00A C00I C00Q -1.8(8) . . . . ?
C00J C00R C00U C00Q -0.6(8) . . . . ?
C00K N005 C006 C00L -85.7(7) . . . . ?
C00K N005 C006 C00R 118.3(6) . . . . ?
C00K N005 C00H C00D 177.7(5) . . . . ?
C00K N005 C00H C00F -3.6(6) . . . . ?
C00K C00E C00F C009 179.8(5) . . . . ?
C00K C00E C00F C00H -0.6(6) . . . . ?
C00L C006 C00R C00J 2.6(6) . . . . ?
C00L C006 C00R C00U -179.2(5) . . . . ?
C00O C00G C00P Br04 -178.5(4) . . . . ?
C00O C00G C00P C00S 0.7(8) . . . . ?
C00O C00J C00R C006 -0.8(6) . . . . ?
C00O C00J C00R C00U -179.2(5) . . . . ?
C00O C00L C00T C00S 0.7(8) . . . . ?
C00P C00G C00O C00J 178.2(5) . . . . ?
C00P C00G C00O C00L -1.7(7) . . . . ?
C00P C00S C00T C00L -1.7(8) . . . . ?
C00R C006 C00L C00O -3.3(6) . . . . ?
C00R C006 C00L C00T 178.5(5) . . . . ?
C00R C00J C00O C00G 178.9(5) . . . . ?
C00R C00J C00O C00L -1.2(6) . . . . ?
C00T C00L C00O C00G 1.0(8) . . . . ?
C00T C00L C00O C00J -178.9(5) . . . . ?

_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 4.968
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# 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_1985_bb_598_autored
_database_code_depnum_ccdc_archive 'CCDC 2171070'
loop_
_audit_author_name
_audit_author_address
'Mariusz Kubus'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N2'
_chemical_formula_sum            'C24 H20 N2'
_chemical_formula_weight         336.42
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 N2'
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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.66060(10)
_cell_length_b                   35.4705(2)
_cell_length_c                   12.01470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5395.54(7)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    35159
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      76.4030
_cell_measurement_theta_min      3.6790
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56056
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.640
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    1.00    --  -40.81 -38.00-150.00   99
  2  ω    -87.00  -6.00   1.00    1.00    --  -40.81 125.00   0.00   81
  3  ω   -114.00 -13.00   1.00    1.00    --  -40.81 -57.00 -30.00  101
  4  ω    -69.00  32.00   1.00    1.00    --  -40.81  57.00 120.00  101
  5  ω      4.00  30.00   1.00    1.00    --   40.81  89.00 -16.06   26
  6  ω      6.00  82.00   1.00    1.00    --   40.81 -99.00-180.00   76
  7  ω      5.00  31.00   1.00    1.00    --   40.81  87.00 -39.39   26
  8  ω    104.00 178.00   1.00    3.02    --  112.00 111.00 -60.00   74
  9  ω     40.00 141.00   1.00    3.02    --  112.00 -61.00 -90.00  101
 10  ω     36.00 145.00   1.00    3.02    --  112.00 -77.00 150.00  109
 11  ω     36.00 109.00   1.00    3.02    --  112.00-111.00  30.00   73
 12  ω     36.00 109.00   1.00    3.02    --  112.00-111.00-180.00   73
 13  ω    103.00 178.00   1.00    3.02    --  112.00  77.00   0.00   75
 14  ω     85.00 178.00   1.00    3.02    --  112.00  51.00  69.76   93
 15  ω     36.00 109.00   1.00    3.02    --  112.00-111.00  60.00   73
 16  ω     36.00 109.00   1.00    3.02    --  112.00-111.00 150.00   73
 17  ω     36.00 109.00   1.00    3.02    --  112.00-111.00-120.00   73
 18  ω     36.00 109.00   1.00    3.02    --  112.00-111.00 -30.00   73
 19  ω     86.00 178.00   1.00    3.02    --  112.00  45.00 -60.00   92
 20  ω     30.00 106.00   1.00    3.02    --  112.00 -95.00-120.00   76
 21  ω    104.00 178.00   1.00    3.02    --  112.00 111.00   0.00   74
 22  ω     36.00 109.00   1.00    3.02    --  112.00-111.00  90.00   73
 23  ω     30.00 106.00   1.00    3.02    --  112.00 -95.00-150.00   76
 24  ω     40.00 141.00   1.00    3.02    --  112.00 -61.00-150.00  101
 25  ω     30.00 106.00   1.00    3.02    --  112.00 -95.00 120.00   76
 26  ω     87.00 178.00   1.00    3.02    --  112.00  43.00 117.85   91
 27  ω     36.00 109.00   1.00    3.02    --  112.00-111.00 -90.00   73
 28  ω    103.00 178.00   1.00    3.02    --  112.00  77.00  30.00   75
 29  ω    103.00 178.00   1.00    3.02    --  112.00  77.00 -90.00   75
 30  ω     36.00 109.00   1.00    3.02    --  112.00-111.00 120.00   73
 31  ω     84.00 178.00   1.00    3.02    --  112.00  30.00   0.00   94
 32  ω     61.00 146.00   1.00    3.02    --  112.00 178.00-180.00   85
 33  ω   -115.00 -16.00   1.00    1.00    --  -40.81 -38.00  90.00   99
 34  ω    -65.00  33.00   1.00    1.00    --  -40.81  38.00 -60.00   98
 35  ω    -65.00  33.00   1.00    1.00    --  -40.81  38.00  30.00   98
 36  ω      7.00  34.00   1.00    1.00    --   40.81  83.00-131.34   27
 37  ω      4.00  30.00   1.00    1.00    --   40.81  89.00  76.84   26
 38  ω      4.00  30.00   1.00    1.00    --   40.81  89.00 -92.37   26
 39  ω      8.00  42.00   1.00    1.00    --   40.81  80.00 125.87   34
 40  ω     83.00 143.00   1.00    3.02    --  112.00  61.00-150.00   60
 41  ω     83.00 178.00   1.00    3.02    --  112.00  61.00  30.00   95
 42  ω     83.00 178.00   1.00    3.02    --  112.00  61.00 150.00   95
 43  ω     84.00 178.00   1.00    3.02    --  112.00  55.00-115.40   94
 44  ω     84.00 178.00   1.00    3.02    --  112.00  30.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0946432000
_diffrn_orient_matrix_UB_12      -0.0027675000
_diffrn_orient_matrix_UB_13      0.0801043000
_diffrn_orient_matrix_UB_21      -0.0694911000
_diffrn_orient_matrix_UB_22      -0.0212015000
_diffrn_orient_matrix_UB_23      0.0847137000
_diffrn_orient_matrix_UB_31      0.0319472000
_diffrn_orient_matrix_UB_32      -0.0378032000
_diffrn_orient_matrix_UB_33      -0.0533706000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5502
_reflns_number_total             5670
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 2394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.045
_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)+(0.0423P)²+0.8594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0776
_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:
 C004(H004), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013)
;
_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 0.61302(10) 0.65196(3) 0.55998(11) 0.0419(3) Uani 1 1 d . . . . .
N002 N 0.60297(10) 0.68256(3) 0.48768(11) 0.0400(3) Uani 1 1 d . . . . .
N003 N 0.95545(12) 0.54347(4) 0.78405(11) 0.0476(3) Uani 1 1 d . . . . .
C004 C 0.45642(14) 0.70764(4) 0.59450(14) 0.0461(3) Uani 1 1 d . . . . .
H004 H 0.434349 0.682785 0.608450 0.055 Uiso 1 1 calc R U . . .
C005 C 0.54575(11) 0.71400(4) 0.53043(12) 0.0364(3) Uani 1 1 d . . . . .
C006 C 0.55526(12) 0.61903(4) 0.53355(13) 0.0397(3) Uani 1 1 d . . . . .
C007 C 0.68882(12) 0.65590(4) 0.64536(13) 0.0401(3) Uani 1 1 d . . . . .
C008 C 0.65042(12) 0.67987(4) 0.38259(13) 0.0412(3) Uani 1 1 d . . . . .
C009 C 0.96379(13) 0.56394(4) 0.88437(12) 0.0409(3) Uani 1 1 d . . . . .
C00A C 0.86902(14) 0.52116(4) 0.75028(13) 0.0449(3) Uani 1 1 d . . . . .
C00B C 0.57996(13) 0.75073(4) 0.51355(14) 0.0438(3) Uani 1 1 d . . . . .
H00B H 0.642115 0.755484 0.473120 0.053 Uiso 1 1 calc R U . . .
C00C C 0.62994(15) 0.70602(5) 0.29872(14) 0.0498(4) Uani 1 1 d . . . . .
H00C H 0.584120 0.726349 0.312471 0.060 Uiso 1 1 calc R U . . .
C00D C 0.58639(14) 0.58346(4) 0.57129(14) 0.0461(3) Uani 1 1 d . . . . .
H00D H 0.647813 0.580857 0.614567 0.055 Uiso 1 1 calc R U . . .
C00E C 1.03354(13) 0.59434(4) 0.89160(14) 0.0456(3) Uani 1 1 d . . . . .
H00E H 1.075023 0.601006 0.829772 0.055 Uiso 1 1 calc R U . . .
C00F C 1.04175(14) 0.61462(5) 0.98925(15) 0.0506(4) Uani 1 1 d . . . . .
H00F H 1.088956 0.635032 0.993081 0.061 Uiso 1 1 calc R U . . .
C00G C 0.77253(13) 0.68130(5) 0.63124(15) 0.0478(4) Uani 1 1 d . . . . .
H00G H 0.778134 0.695232 0.564952 0.057 Uiso 1 1 calc R U . . .
C00H C 0.88452(16) 0.49137(5) 0.67591(15) 0.0522(4) Uani 1 1 d . . . . .
H00H H 0.952452 0.486510 0.647787 0.063 Uiso 1 1 calc R U . . .
C00I C 0.39953(15) 0.73739(5) 0.63806(15) 0.0531(4) Uani 1 1 d . . . . .
H00I H 0.339001 0.732677 0.681181 0.064 Uiso 1 1 calc R U . . .
C00J C 0.71721(13) 0.64951(5) 0.35920(17) 0.0515(4) Uani 1 1 d . . . . .
H00J H 0.731488 0.631453 0.414458 0.062 Uiso 1 1 calc R U . . .
C00K C 0.90532(14) 0.55410(4) 0.97873(13) 0.0464(4) Uani 1 1 d . . . . .
H00K H 0.859620 0.533232 0.976305 0.056 Uiso 1 1 calc R U . . .
C00L C 0.52650(16) 0.55207(4) 0.54476(16) 0.0536(4) Uani 1 1 d . . . . .
H00L H 0.546936 0.528339 0.572102 0.064 Uiso 1 1 calc R U . . .
C00M C 0.91435(16) 0.57492(5) 1.07568(14) 0.0520(4) Uani 1 1 d . . . . .
H00M H 0.874090 0.568210 1.138361 0.062 Uiso 1 1 calc R U . . .
C00N C 0.43117(15) 0.77393(5) 0.61854(16) 0.0545(4) Uani 1 1 d . . . . .
H00N H 0.391758 0.794245 0.646814 0.065 Uiso 1 1 calc R U . . .
C00O C 0.46774(13) 0.62155(4) 0.46421(15) 0.0493(4) Uani 1 1 d . . . . .
H00O H 0.447556 0.645082 0.435193 0.059 Uiso 1 1 calc R U . . .
C00P C 0.84685(15) 0.68596(5) 0.71426(18) 0.0586(5) Uani 1 1 d . . . . .
H00P H 0.902481 0.703163 0.704027 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.68033(14) 0.63651(4) 0.74581(14) 0.0479(4) Uani 1 1 d . . . . .
H00Q H 0.622934 0.620237 0.758239 0.057 Uiso 1 1 calc R U . . .
C00R C 0.52139(15) 0.78040(4) 0.55701(16) 0.0532(4) Uani 1 1 d . . . . .
H00R H 0.543613 0.805317 0.544277 0.064 Uiso 1 1 calc R U . . .
C00S C 0.98189(16) 0.60547(5) 1.08139(14) 0.0538(4) Uani 1 1 d . . . . .
H00S H 0.986990 0.619793 1.147000 0.065 Uiso 1 1 calc R U . . .
C00T C 0.84047(17) 0.66572(6) 0.81186(18) 0.0634(5) Uani 1 1 d . . . . .
H00T H 0.892415 0.668510 0.867152 0.076 Uiso 1 1 calc R U . . .
C00U C 0.40998(16) 0.58963(5) 0.43750(18) 0.0564(4) Uani 1 1 d . . . . .
H00U H 0.351077 0.591722 0.390275 0.068 Uiso 1 1 calc R U . . .
C00V C 0.80093(19) 0.46909(6) 0.64358(17) 0.0624(5) Uani 1 1 d . . . . .
H00V H 0.812412 0.449284 0.593015 0.075 Uiso 1 1 calc R U . . .
C00W C 0.76641(15) 0.52880(5) 0.78620(15) 0.0516(4) Uani 1 1 d . . . . .
H00W H 0.753358 0.549728 0.832175 0.062 Uiso 1 1 calc R U . . .
C00X C 0.75679(18) 0.64125(5) 0.82758(15) 0.0588(5) Uani 1 1 d . . . . .
H00X H 0.751554 0.627630 0.894474 0.071 Uiso 1 1 calc R U . . .
C00Y C 0.43781(16) 0.55486(5) 0.47931(17) 0.0560(4) Uani 1 1 d . . . . .
H00Y H 0.396873 0.533420 0.463365 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.67698(18) 0.70216(6) 0.19497(16) 0.0647(5) Uani 1 1 d . . . . .
H00Z H 0.663836 0.720181 0.139310 0.078 Uiso 1 1 calc R U . . .
C010 C 0.68416(16) 0.50574(6) 0.75445(18) 0.0625(5) Uani 1 1 d . . . . .
H010 H 0.615688 0.510707 0.780908 0.075 Uiso 1 1 calc R U . . .
C011 C 0.76219(15) 0.64599(6) 0.2552(2) 0.0665(6) Uani 1 1 d . . . . .
H011 H 0.806806 0.625421 0.240320 0.080 Uiso 1 1 calc R U . . .
C012 C 0.70079(18) 0.47536(6) 0.68417(19) 0.0663(5) Uani 1 1 d . . . . .
H012 H 0.644698 0.459321 0.664549 0.080 Uiso 1 1 calc R U . . .
C013 C 0.74298(18) 0.67203(7) 0.17281(18) 0.0732(7) Uani 1 1 d . . . . .
H013 H 0.774338 0.669378 0.102331 0.088 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 N002 1.3960(17) . ?
N001 C006 1.4143(18) . ?
N001 C007 1.412(2) . ?
N002 C005 1.4257(18) . ?
N002 C008 1.402(2) . ?
N003 N003 1.394(3) 3_756 ?
N003 C009 1.411(2) . ?
N003 C00A 1.410(2) . ?
C004 H004 0.9400 . ?
C004 C005 1.387(2) . ?
C004 C00I 1.381(2) . ?
C005 C00B 1.388(2) . ?
C006 C00D 1.397(2) . ?
C006 C00O 1.389(2) . ?
C007 C00G 1.401(2) . ?
C007 C00Q 1.393(2) . ?
C008 C00C 1.394(2) . ?
C008 C00J 1.398(2) . ?
C009 C00E 1.396(2) . ?
C009 C00K 1.398(2) . ?
C00A C00H 1.398(2) . ?
C00A C00W 1.396(3) . ?
C00B H00B 0.9400 . ?
C00B C00R 1.389(2) . ?
C00C H00C 0.9400 . ?
C00C C00Z 1.388(3) . ?
C00D H00D 0.9400 . ?
C00D C00L 1.384(2) . ?
C00E H00E 0.9400 . ?
C00E C00F 1.380(2) . ?
C00F H00F 0.9400 . ?
C00F C00S 1.380(3) . ?
C00G H00G 0.9400 . ?
C00G C00P 1.381(3) . ?
C00H H00H 0.9400 . ?
C00H C00V 1.377(3) . ?
C00I H00I 0.9400 . ?
C00I C00N 1.377(3) . ?
C00J H00J 0.9400 . ?
C00J C011 1.379(3) . ?
C00K H00K 0.9400 . ?
C00K C00M 1.384(2) . ?
C00L H00L 0.9400 . ?
C00L C00Y 1.374(3) . ?
C00M H00M 0.9400 . ?
C00M C00S 1.382(3) . ?
C00N H00N 0.9400 . ?
C00N C00R 1.380(3) . ?
C00O H00O 0.9400 . ?
C00O C00U 1.386(2) . ?
C00P H00P 0.9400 . ?
C00P C00T 1.377(3) . ?
C00Q H00Q 0.9400 . ?
C00Q C00X 1.389(3) . ?
C00R H00R 0.9400 . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00T C00X 1.383(3) . ?
C00U H00U 0.9400 . ?
C00U C00Y 1.377(2) . ?
C00V H00V 0.9400 . ?
C00V C012 1.377(3) . ?
C00W H00W 0.9400 . ?
C00W C010 1.378(3) . ?
C00X H00X 0.9400 . ?
C00Y H00Y 0.9400 . ?
C00Z H00Z 0.9400 . ?
C00Z C013 1.382(3) . ?
C010 H010 0.9400 . ?
C010 C012 1.385(3) . ?
C011 H011 0.9400 . ?
C011 C013 1.376(4) . ?
C012 H012 0.9400 . ?
C013 H013 0.9400 . ?

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
N002 N001 C006 117.09(12) . . ?
N002 N001 C007 115.92(12) . . ?
C007 N001 C006 126.62(12) . . ?
N001 N002 C005 115.49(12) . . ?
N001 N002 C008 117.94(12) . . ?
C008 N002 C005 126.56(12) . . ?
N003 N003 C009 116.16(16) 3_756 . ?
N003 N003 C00A 117.34(14) 3_756 . ?
C00A N003 C009 126.35(13) . . ?
C005 C004 H004 119.6 . . ?
C00I C004 H004 119.6 . . ?
C00I C004 C005 120.77(15) . . ?
C004 C005 N002 119.15(13) . . ?
C004 C005 C00B 119.24(14) . . ?
C00B C005 N002 121.54(13) . . ?
C00D C006 N001 121.80(14) . . ?
C00O C006 N001 119.60(13) . . ?
C00O C006 C00D 118.54(14) . . ?
C00G C007 N001 119.33(15) . . ?
C00Q C007 N001 121.87(14) . . ?
C00Q C007 C00G 118.73(15) . . ?
C00C C008 N002 121.74(14) . . ?
C00C C008 C00J 118.68(16) . . ?
C00J C008 N002 119.54(15) . . ?
C00E C009 N003 119.85(13) . . ?
C00E C009 C00K 118.49(15) . . ?
C00K C009 N003 121.64(14) . . ?
C00H C00A N003 119.96(16) . . ?
C00W C00A N003 121.64(15) . . ?
C00W C00A C00H 118.36(17) . . ?
C005 C00B H00B 120.3 . . ?
C005 C00B C00R 119.31(15) . . ?
C00R C00B H00B 120.3 . . ?
C008 C00C H00C 119.9 . . ?
C00Z C00C C008 120.23(19) . . ?
C00Z C00C H00C 119.9 . . ?
C006 C00D H00D 120.1 . . ?
C00L C00D C006 119.80(16) . . ?
C00L C00D H00D 120.1 . . ?
C009 C00E H00E 119.9 . . ?
C00F C00E C009 120.20(15) . . ?
C00F C00E H00E 119.9 . . ?
C00E C00F H00F 119.4 . . ?
C00E C00F C00S 121.19(17) . . ?
C00S C00F H00F 119.4 . . ?
C007 C00G H00G 119.8 . . ?
C00P C00G C007 120.31(18) . . ?
C00P C00G H00G 119.8 . . ?
C00A C00H H00H 119.8 . . ?
C00V C00H C00A 120.43(18) . . ?
C00V C00H H00H 119.8 . . ?
C004 C00I H00I 119.9 . . ?
C00N C00I C004 120.21(16) . . ?
C00N C00I H00I 119.9 . . ?
C008 C00J H00J 119.9 . . ?
C011 C00J C008 120.1(2) . . ?
C011 C00J H00J 119.9 . . ?
C009 C00K H00K 119.8 . . ?
C00M C00K C009 120.37(16) . . ?
C00M C00K H00K 119.8 . . ?
C00D C00L H00L 119.3 . . ?
C00Y C00L C00D 121.43(15) . . ?
C00Y C00L H00L 119.3 . . ?
C00K C00M H00M 119.6 . . ?
C00S C00M C00K 120.75(16) . . ?
C00S C00M H00M 119.6 . . ?
C00I C00N H00N 120.4 . . ?
C00I C00N C00R 119.26(16) . . ?
C00R C00N H00N 120.4 . . ?
C006 C00O H00O 119.8 . . ?
C00U C00O C006 120.48(15) . . ?
C00U C00O H00O 119.8 . . ?
C00G C00P H00P 119.6 . . ?
C00T C00P C00G 120.83(19) . . ?
C00T C00P H00P 119.6 . . ?
C007 C00Q H00Q 120.0 . . ?
C00X C00Q C007 119.94(17) . . ?
C00X C00Q H00Q 120.0 . . ?
C00B C00R H00R 119.4 . . ?
C00N C00R C00B 121.15(16) . . ?
C00N C00R H00R 119.4 . . ?
C00F C00S C00M 118.96(16) . . ?
C00F C00S H00S 120.5 . . ?
C00M C00S H00S 120.5 . . ?
C00P C00T H00T 120.4 . . ?
C00P C00T C00X 119.24(17) . . ?
C00X C00T H00T 120.4 . . ?
C00O C00U H00U 119.6 . . ?
C00Y C00U C00O 120.81(17) . . ?
C00Y C00U H00U 119.6 . . ?
C00H C00V H00V 119.5 . . ?
C012 C00V C00H 121.01(19) . . ?
C012 C00V H00V 119.5 . . ?
C00A C00W H00W 119.9 . . ?
C010 C00W C00A 120.18(17) . . ?
C010 C00W H00W 119.9 . . ?
C00Q C00X H00X 119.6 . . ?
C00T C00X C00Q 120.87(19) . . ?
C00T C00X H00X 119.6 . . ?
C00L C00Y C00U 118.82(16) . . ?
C00L C00Y H00Y 120.6 . . ?
C00U C00Y H00Y 120.6 . . ?
C00C C00Z H00Z 119.7 . . ?
C013 C00Z C00C 120.6(2) . . ?
C013 C00Z H00Z 119.7 . . ?
C00W C010 H010 119.5 . . ?
C00W C010 C012 121.0(2) . . ?
C012 C010 H010 119.5 . . ?
C00J C011 H011 119.4 . . ?
C013 C011 C00J 121.23(19) . . ?
C013 C011 H011 119.4 . . ?
C00V C012 C010 118.8(2) . . ?
C00V C012 H012 120.6 . . ?
C010 C012 H012 120.6 . . ?
C00Z C013 H013 120.4 . . ?
C011 C013 C00Z 119.16(18) . . ?
C011 C013 H013 120.4 . . ?

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 N002 C005 C004 -39.60(19) . . . . ?
N001 N002 C005 C00B 137.50(15) . . . . ?
N001 N002 C008 C00C 169.07(14) . . . . ?
N001 N002 C008 C00J -8.6(2) . . . . ?
N001 C006 C00D C00L 179.02(16) . . . . ?
N001 C006 C00O C00U -179.87(17) . . . . ?
N001 C007 C00G C00P 179.19(15) . . . . ?
N001 C007 C00Q C00X -179.99(14) . . . . ?
N002 N001 C006 C00D 155.70(15) . . . . ?
N002 N001 C006 C00O -21.4(2) . . . . ?
N002 N001 C007 C00G -23.26(19) . . . . ?
N002 N001 C007 C00Q 153.75(13) . . . . ?
N002 C005 C00B C00R -179.95(15) . . . . ?
N002 C008 C00C C00Z -178.94(16) . . . . ?
N002 C008 C00J C011 178.30(15) . . . . ?
N003 N003 C009 C00E 26.8(2) 3_756 . . . ?
N003 N003 C009 C00K -151.78(14) 3_756 . . . ?
N003 N003 C00A C00H 21.1(2) 3_756 . . . ?
N003 N003 C00A C00W -156.64(15) 3_756 . . . ?
N003 C009 C00E C00F 179.66(15) . . . . ?
N003 C009 C00K C00M -179.37(15) . . . . ?
N003 C00A C00H C00V 179.10(16) . . . . ?
N003 C00A C00W C010 -177.96(16) . . . . ?
C004 C005 C00B C00R -2.8(2) . . . . ?
C004 C00I C00N C00R -1.3(3) . . . . ?
C005 N002 C008 C00C -12.0(2) . . . . ?
C005 N002 C008 C00J 170.34(14) . . . . ?
C005 C004 C00I C00N -0.2(3) . . . . ?
C005 C00B C00R C00N 1.4(3) . . . . ?
C006 N001 N002 C005 109.50(15) . . . . ?
C006 N001 N002 C008 -71.45(17) . . . . ?
C006 N001 C007 C00G 149.47(15) . . . . ?
C006 N001 C007 C00Q -33.5(2) . . . . ?
C006 C00D C00L C00Y 1.7(3) . . . . ?
C006 C00O C00U C00Y 0.2(3) . . . . ?
C007 N001 N002 C005 -77.05(16) . . . . ?
C007 N001 N002 C008 102.00(15) . . . . ?
C007 N001 C006 C00D -17.0(2) . . . . ?
C007 N001 C006 C00O 165.96(16) . . . . ?
C007 C00G C00P C00T 0.3(3) . . . . ?
C007 C00Q C00X C00T 1.5(2) . . . . ?
C008 N002 C005 C004 141.44(15) . . . . ?
C008 N002 C005 C00B -41.5(2) . . . . ?
C008 C00C C00Z C013 1.2(3) . . . . ?
C008 C00J C011 C013 0.2(3) . . . . ?
C009 N003 C00A C00H -154.26(15) . . . . ?
C009 N003 C00A C00W 28.0(2) . . . . ?
C009 C00E C00F C00S 0.0(3) . . . . ?
C009 C00K C00M C00S -0.7(3) . . . . ?
C00A N003 C009 C00E -157.84(15) . . . . ?
C00A N003 C009 C00K 23.6(2) . . . . ?
C00A C00H C00V C012 -0.6(3) . . . . ?
C00A C00W C010 C012 -1.9(3) . . . . ?
C00C C008 C00J C011 0.6(2) . . . . ?
C00C C00Z C013 C011 -0.5(3) . . . . ?
C00D C006 C00O C00U 2.9(3) . . . . ?
C00D C00L C00Y C00U 1.5(3) . . . . ?
C00E C009 C00K C00M 2.0(2) . . . . ?
C00E C00F C00S C00M 1.3(3) . . . . ?
C00G C007 C00Q C00X -3.0(2) . . . . ?
C00G C00P C00T C00X -1.8(3) . . . . ?
C00H C00A C00W C010 4.3(3) . . . . ?
C00H C00V C012 C010 3.0(3) . . . . ?
C00I C004 C005 N002 179.46(16) . . . . ?
C00I C004 C005 C00B 2.3(2) . . . . ?
C00I C00N C00R C00B 0.7(3) . . . . ?
C00J C008 C00C C00Z -1.3(2) . . . . ?
C00J C011 C013 C00Z -0.2(3) . . . . ?
C00K C009 C00E C00F -1.7(2) . . . . ?
C00K C00M C00S C00F -1.0(3) . . . . ?
C00O C006 C00D C00L -3.9(3) . . . . ?
C00O C00U C00Y C00L -2.5(3) . . . . ?
C00P C00T C00X C00Q 0.9(3) . . . . ?
C00Q C007 C00G C00P 2.1(2) . . . . ?
C00W C00A C00H C00V -3.1(3) . . . . ?
C00W C010 C012 C00V -1.8(3) . . . . ?

_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.699
