# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_bbzta_tpa
_database_code_depnum_ccdc_archive 'CCDC 1888552'
loop_
_audit_author_name
_audit_author_address
BTA-TPA
;huzhou univercity
China
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H31 N5 S'
_chemical_formula_sum            'C45 H31 N5 S'
_chemical_formula_weight         673.81
_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'
S S 0.3331 0.5567 '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                   7.8139(2)
_cell_length_b                   9.9797(2)
_cell_length_c                   21.6351(7)
_cell_angle_alpha                87.227(2)
_cell_angle_beta                 84.360(2)
_cell_angle_gamma                86.871(2)
_cell_volume                     1674.87(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    99.9(8)
_cell_measurement_theta_max      73.2520
_cell_measurement_theta_min      4.4780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15169
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -12.00   0.50    0.50    --    0.00 -38.00  60.00  140
  2  ω    -78.00  13.00   0.50    0.50    --    0.00 -19.00-180.00  182
  3  ω    -14.00  56.00   0.50    0.50    --    0.00  72.00  30.00  140
  4  ω    -89.00 -39.00   0.50    0.50    --    0.00 -38.00 150.00  100
  5  ω     63.00  89.00   0.50    0.50    --    0.00  72.00  30.00   52
  6  ω   -110.00 -35.00   0.50    1.05    --  -98.80  72.00-120.00  150
  7  ω   -111.00 -11.00   0.50    1.05    --  -98.80  19.00   0.00  200
  8  ω   -109.00 -16.00   0.50    1.05    --  -98.80  72.00 120.00  186
  9  ω   -108.00 -55.00   0.50    1.05    --  -98.80  72.00 -90.00  106
 10  ω   -112.00 -10.00   0.50    1.05    --  -98.80  57.00 120.00  204
 11  ω   -112.00 -10.00   0.50    1.05    --  -98.80  72.00   0.00  204
 12  ω   -110.00 -20.00   0.50    1.05    --  -98.80  72.00  30.00  180
 13  ω   -109.00 -17.00   0.50    1.05    --  -98.80  19.00 -90.00  184
 14  ω    -63.00 -36.00   0.50    1.05    --  -98.80  72.00 150.00   54
 15  ω    -97.00 -72.00   0.50    1.05    --  -98.80  72.00 150.00   50
 16  ω   -104.00 -20.00   0.50    1.05    --  -98.80  72.00-150.00  168
 17  ω    -84.00 -57.00   0.50    1.05    --  -98.80  72.00 -30.00   54
 18  ω    -87.00 -60.00   0.50    1.05    --  -98.80  72.00  60.00   54
 19  ω   -112.00 -15.00   0.50    1.05    --  -98.80  72.00 -60.00  194
 20  ω    -94.00 -61.00   0.50    1.05    --  -98.80  72.00-180.00   66
 21  ω   -178.00 -15.00   0.50    1.05    --  -98.80   0.00 -30.00  326
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1714375000
_diffrn_orient_matrix_UB_12      -0.0498475000
_diffrn_orient_matrix_UB_13      -0.0347725000
_diffrn_orient_matrix_UB_21      0.0577488000
_diffrn_orient_matrix_UB_22      -0.0642191000
_diffrn_orient_matrix_UB_23      0.0612357000
_diffrn_orient_matrix_UB_31      -0.0813800000
_diffrn_orient_matrix_UB_32      -0.1316712000
_diffrn_orient_matrix_UB_33      -0.0130582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5324
_reflns_number_total             5862
_reflns_odcompleteness_completeness 98.03
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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         0.713
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.125
_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)+(0.0613P)²+4.5960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1886
_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), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F)
;
_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
S001 S 0.18781(12) 0.00832(10) 0.55629(4) 0.0328(3) Uani 1 1 d . . . . .
N002 N 0.0251(4) 0.0565(3) 0.19350(13) 0.0230(6) Uani 1 1 d . . . . .
N003 N 0.9958(4) 0.4298(3) 0.80815(13) 0.0237(6) Uani 1 1 d . . . . .
N004 N 0.3372(4) 0.1029(3) 0.57248(14) 0.0306(7) Uani 1 1 d . . . . .
N005 N 0.1917(4) 0.0368(3) 0.48244(14) 0.0300(7) Uani 1 1 d . . . . .
N006 N 0.9940(5) 0.3417(4) 0.47701(16) 0.0393(8) Uani 1 1 d . . . . .
C007 C 0.2684(4) 0.1497(3) 0.35140(15) 0.0219(7) Uani 1 1 d . . . . .
C008 C 0.2810(4) 0.0836(3) 0.12196(16) 0.0233(7) Uani 1 1 d . . . . .
H008 H 0.347691 0.051862 0.153381 0.028 Uiso 1 1 calc R . . . .
C009 C 0.2130(4) 0.0206(3) 0.34493(15) 0.0227(7) Uani 1 1 d . . . . .
H009 H 0.227941 -0.045006 0.376218 0.027 Uiso 1 1 calc R . . . .
C00A C -0.1350(4) -0.0063(3) 0.20287(15) 0.0220(7) Uani 1 1 d . . . . .
C00B C 0.1013(4) 0.0956(3) 0.13377(15) 0.0220(7) Uani 1 1 d . . . . .
C00C C 0.8610(4) 0.4971(3) 0.90967(16) 0.0234(7) Uani 1 1 d . . . . .
H00C H 0.909027 0.580423 0.903011 0.028 Uiso 1 1 calc R . . . .
C00D C 0.1098(4) 0.0865(3) 0.24608(15) 0.0216(7) Uani 1 1 d . . . . .
C00E C 0.1659(4) 0.2151(3) 0.25187(15) 0.0231(7) Uani 1 1 d . . . . .
H00E H 0.150905 0.280733 0.220608 0.028 Uiso 1 1 calc R . . . .
C00F C 0.7105(4) 0.3869(3) 0.68493(16) 0.0243(7) Uani 1 1 d . . . . .
H00F H 0.593088 0.392325 0.680522 0.029 Uiso 1 1 calc R . . . .
C00G C 0.8131(4) 0.2779(3) 0.87421(16) 0.0229(7) Uani 1 1 d . . . . .
H00G H 0.829942 0.213982 0.844036 0.027 Uiso 1 1 calc R . . . .
C00H C 0.7656(4) 0.4089(3) 0.74176(16) 0.0223(7) Uani 1 1 d . . . . .
H00H H 0.685155 0.428685 0.775083 0.027 Uiso 1 1 calc R . . . .
C00I C 0.8270(4) 0.3563(3) 0.63331(15) 0.0232(7) Uani 1 1 d . . . . .
C00J C 0.1367(4) -0.0113(3) 0.29315(15) 0.0220(7) Uani 1 1 d . . . . .
H00J H 0.102949 -0.098214 0.289467 0.026 Uiso 1 1 calc R . . . .
C00K C 0.2437(4) 0.2457(3) 0.30368(16) 0.0247(7) Uani 1 1 d . . . . .
H00K H 0.280288 0.331996 0.306805 0.030 Uiso 1 1 calc R . . . .
C00L C -0.1945(4) -0.0791(3) 0.15656(16) 0.0242(7) Uani 1 1 d . . . . .
H00L H -0.129187 -0.087192 0.118484 0.029 Uiso 1 1 calc R . . . .
C00M C 1.2478(4) 0.4634(3) 0.86260(16) 0.0245(7) Uani 1 1 d . . . . .
H00M H 1.213297 0.395676 0.891428 0.029 Uiso 1 1 calc R . . . .
C00N C 0.9420(4) 0.4020(3) 0.75022(16) 0.0227(7) Uani 1 1 d . . . . .
C00O C -0.2345(4) 0.0017(4) 0.25980(16) 0.0252(7) Uani 1 1 d . . . . .
H00O H -0.197101 0.050671 0.290943 0.030 Uiso 1 1 calc R . . . .
C00P C 0.7663(5) 0.3287(3) 0.57314(16) 0.0256(7) Uani 1 1 d . . . . .
C00Q C 1.1512(4) 0.4961(3) 0.81263(15) 0.0223(7) Uani 1 1 d . . . . .
C00R C 0.6870(4) 0.3448(3) 0.97507(16) 0.0247(7) Uani 1 1 d . . . . .
H00R H 0.620283 0.325898 1.012136 0.030 Uiso 1 1 calc R . . . .
C00S C 0.7627(4) 0.4679(4) 0.96443(16) 0.0255(7) Uani 1 1 d . . . . .
H00S H 0.746447 0.531380 0.994820 0.031 Uiso 1 1 calc R . . . .
C00T C 1.2066(4) 0.5963(3) 0.76927(16) 0.0258(7) Uani 1 1 d . . . . .
H00T H 1.145101 0.618055 0.735181 0.031 Uiso 1 1 calc R . . . .
C00U C 0.3597(5) 0.1187(3) 0.06357(16) 0.0259(7) Uani 1 1 d . . . . .
H00U H 0.479102 0.111624 0.056212 0.031 Uiso 1 1 calc R . . . .
C00V C 0.0041(5) 0.1465(3) 0.08614(16) 0.0252(7) Uani 1 1 d . . . . .
H00V H -0.114835 0.158570 0.093685 0.030 Uiso 1 1 calc R . . . .
C00W C 0.2614(5) 0.1645(4) 0.01611(16) 0.0287(8) Uani 1 1 d . . . . .
H00W H 0.314133 0.185310 -0.023349 0.034 Uiso 1 1 calc R . . . .
C00X C 1.0034(5) 0.3499(3) 0.64214(16) 0.0253(7) Uani 1 1 d . . . . .
H00X H 1.084087 0.331775 0.608667 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.3554(4) 0.1849(3) 0.40564(16) 0.0249(7) Uani 1 1 d . . . . .
C00Z C 1.3938(5) 0.5302(4) 0.86982(17) 0.0274(8) Uani 1 1 d . . . . .
H00Z H 1.456855 0.507385 0.903418 0.033 Uiso 1 1 calc R . . . .
C010 C -0.3506(5) -0.1393(4) 0.16726(17) 0.0262(7) Uani 1 1 d . . . . .
H010 H -0.390856 -0.185192 0.135642 0.031 Uiso 1 1 calc R . . . .
C011 C 1.0591(4) 0.3698(4) 0.69940(16) 0.0256(7) Uani 1 1 d . . . . .
H011 H 1.176202 0.361795 0.704251 0.031 Uiso 1 1 calc R . . . .
C012 C 0.8889(4) 0.4017(3) 0.86394(16) 0.0236(7) Uani 1 1 d . . . . .
C013 C -0.3886(4) -0.0623(4) 0.27074(17) 0.0276(8) Uani 1 1 d . . . . .
H013 H -0.451841 -0.058155 0.309384 0.033 Uiso 1 1 calc R . . . .
C014 C 0.7130(4) 0.2505(3) 0.92932(16) 0.0257(7) Uani 1 1 d . . . . .
H014 H 0.662486 0.168094 0.935844 0.031 Uiso 1 1 calc R . . . .
C015 C 0.5275(5) 0.2602(4) 0.51176(17) 0.0295(8) Uani 1 1 d . . . . .
C016 C 1.3531(5) 0.6634(4) 0.77692(17) 0.0282(8) Uani 1 1 d . . . . .
H016 H 1.388886 0.730758 0.748058 0.034 Uiso 1 1 calc R . . . .
C017 C 0.3964(5) 0.1640(4) 0.51804(16) 0.0270(8) Uani 1 1 d . . . . .
C018 C 0.3130(5) 0.1257(4) 0.46654(16) 0.0262(7) Uani 1 1 d . . . . .
C019 C 0.0842(5) 0.1790(4) 0.02788(16) 0.0288(8) Uani 1 1 d . . . . .
H019 H 0.018293 0.210933 -0.003722 0.035 Uiso 1 1 calc R . . . .
C01A C -0.4482(5) -0.1325(4) 0.22407(17) 0.0285(8) Uani 1 1 d . . . . .
H01A H -0.552210 -0.174373 0.230866 0.034 Uiso 1 1 calc R . . . .
C01B C 0.4797(5) 0.2784(4) 0.40151(17) 0.0300(8) Uani 1 1 d . . . . .
H01B H 0.510442 0.319470 0.362819 0.036 Uiso 1 1 calc R . . . .
C01C C 1.4470(5) 0.6311(4) 0.82729(17) 0.0295(8) Uani 1 1 d . . . . .
H01C H 1.544810 0.676892 0.832402 0.035 Uiso 1 1 calc R . . . .
C01D C 0.6056(5) 0.2906(4) 0.56734(17) 0.0298(8) Uani 1 1 d . . . . .
H01D H 0.534697 0.282621 0.604308 0.036 Uiso 1 1 calc R . . . .
C01E C 0.8911(5) 0.3374(4) 0.51873(17) 0.0300(8) Uani 1 1 d . . . . .
C01F C 0.5629(5) 0.3153(4) 0.45251(17) 0.0316(8) Uani 1 1 d . . . . .
H01F H 0.645306 0.379658 0.445944 0.038 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
S001 N004 1.615(3) . ?
S001 N005 1.607(3) . ?
N002 C00A 1.422(4) . ?
N002 C00B 1.415(4) . ?
N002 C00D 1.423(4) . ?
N003 C00N 1.405(4) . ?
N003 C00Q 1.428(4) . ?
N003 C012 1.424(4) . ?
N004 C017 1.352(5) . ?
N005 C018 1.342(5) . ?
N006 C01E 1.149(5) . ?
C007 C009 1.399(5) . ?
C007 C00K 1.394(5) . ?
C007 C00Y 1.478(5) . ?
C008 C00B 1.402(5) . ?
C008 C00U 1.388(5) . ?
C009 C00J 1.378(5) . ?
C00A C00L 1.395(5) . ?
C00A C00O 1.394(5) . ?
C00B C00V 1.399(5) . ?
C00C C00S 1.375(5) . ?
C00C C012 1.400(5) . ?
C00D C00E 1.394(5) . ?
C00D C00J 1.399(5) . ?
C00E C00K 1.381(5) . ?
C00F C00H 1.373(5) . ?
C00F C00I 1.405(5) . ?
C00G C012 1.397(5) . ?
C00G C014 1.385(5) . ?
C00H C00N 1.406(5) . ?
C00I C00P 1.472(5) . ?
C00I C00X 1.407(5) . ?
C00L C010 1.383(5) . ?
C00M C00Q 1.395(5) . ?
C00M C00Z 1.378(5) . ?
C00N C011 1.398(5) . ?
C00O C013 1.388(5) . ?
C00P C01D 1.350(5) . ?
C00P C01E 1.455(5) . ?
C00Q C00T 1.394(5) . ?
C00R C00S 1.391(5) . ?
C00R C014 1.392(5) . ?
C00T C016 1.385(5) . ?
C00U C00W 1.388(5) . ?
C00V C019 1.383(5) . ?
C00W C019 1.383(5) . ?
C00X C011 1.380(5) . ?
C00Y C018 1.434(5) . ?
C00Y C01B 1.377(5) . ?
C00Z C01C 1.384(5) . ?
C010 C01A 1.384(5) . ?
C013 C01A 1.387(5) . ?
C015 C017 1.434(5) . ?
C015 C01D 1.453(5) . ?
C015 C01F 1.379(5) . ?
C016 C01C 1.388(5) . ?
C017 C018 1.423(5) . ?
C01B C01F 1.408(5) . ?

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
N005 S001 N004 100.80(16) . . ?
C00A N002 C00D 119.2(3) . . ?
C00B N002 C00A 122.6(3) . . ?
C00B N002 C00D 118.2(3) . . ?
C00N N003 C00Q 121.3(3) . . ?
C00N N003 C012 120.4(3) . . ?
C012 N003 C00Q 118.1(3) . . ?
C017 N004 S001 106.0(2) . . ?
C018 N005 S001 106.8(2) . . ?
C009 C007 C00Y 122.2(3) . . ?
C00K C007 C009 117.8(3) . . ?
C00K C007 C00Y 120.0(3) . . ?
C00U C008 C00B 120.3(3) . . ?
C00J C009 C007 121.3(3) . . ?
C00L C00A N002 121.5(3) . . ?
C00O C00A N002 120.0(3) . . ?
C00O C00A C00L 118.5(3) . . ?
C008 C00B N002 118.8(3) . . ?
C00V C00B N002 122.5(3) . . ?
C00V C00B C008 118.7(3) . . ?
C00S C00C C012 120.1(3) . . ?
C00E C00D N002 120.3(3) . . ?
C00E C00D C00J 118.7(3) . . ?
C00J C00D N002 121.0(3) . . ?
C00K C00E C00D 120.5(3) . . ?
C00H C00F C00I 121.6(3) . . ?
C014 C00G C012 120.0(3) . . ?
C00F C00H C00N 120.9(3) . . ?
C00F C00I C00P 121.2(3) . . ?
C00F C00I C00X 117.1(3) . . ?
C00X C00I C00P 121.7(3) . . ?
C009 C00J C00D 120.3(3) . . ?
C00E C00K C007 121.3(3) . . ?
C010 C00L C00A 120.0(3) . . ?
C00Z C00M C00Q 120.9(3) . . ?
N003 C00N C00H 119.9(3) . . ?
C011 C00N N003 122.1(3) . . ?
C011 C00N C00H 118.0(3) . . ?
C013 C00O C00A 121.1(3) . . ?
C01D C00P C00I 123.1(3) . . ?
C01D C00P C01E 120.0(3) . . ?
C01E C00P C00I 116.9(3) . . ?
C00M C00Q N003 119.5(3) . . ?
C00T C00Q N003 121.7(3) . . ?
C00T C00Q C00M 118.8(3) . . ?
C00S C00R C014 118.9(3) . . ?
C00C C00S C00R 121.0(3) . . ?
C016 C00T C00Q 120.1(3) . . ?
C008 C00U C00W 120.3(3) . . ?
C019 C00V C00B 120.3(3) . . ?
C019 C00W C00U 119.6(3) . . ?
C011 C00X C00I 121.4(3) . . ?
C018 C00Y C007 122.0(3) . . ?
C01B C00Y C007 122.5(3) . . ?
C01B C00Y C018 115.4(3) . . ?
C00M C00Z C01C 120.3(3) . . ?
C00L C010 C01A 121.3(3) . . ?
C00X C011 C00N 120.9(3) . . ?
C00C C012 N003 120.3(3) . . ?
C00G C012 N003 120.5(3) . . ?
C00G C012 C00C 119.2(3) . . ?
C01A C013 C00O 120.0(3) . . ?
C00G C014 C00R 120.7(3) . . ?
C017 C015 C01D 117.7(3) . . ?
C01F C015 C017 115.0(3) . . ?
C01F C015 C01D 127.3(3) . . ?
C00T C016 C01C 120.6(3) . . ?
N004 C017 C015 124.4(3) . . ?
N004 C017 C018 113.3(3) . . ?
C018 C017 C015 122.4(3) . . ?
N005 C018 C00Y 126.3(3) . . ?
N005 C018 C017 113.1(3) . . ?
C017 C018 C00Y 120.6(3) . . ?
C00V C019 C00W 120.7(3) . . ?
C010 C01A C013 119.1(3) . . ?
C00Y C01B C01F 123.8(3) . . ?
C00Z C01C C016 119.5(3) . . ?
C00P C01D C015 129.4(4) . . ?
N006 C01E C00P 177.5(4) . . ?
C015 C01F C01B 122.8(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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.870
