# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_19325
_database_code_depnum_ccdc_archive 'CCDC 1497597'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_audit_creation_date             2014-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_formula_moiety         '2(C31 H22 N4), C H2 Cl2'
_chemical_formula_sum            'C63 H46 Cl2 N8'
_chemical_formula_weight         986.03
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5762(4)
_cell_length_b                   13.3993(4)
_cell_length_c                   21.7435(6)
_cell_angle_alpha                97.986(3)
_cell_angle_beta                 100.725(3)
_cell_angle_gamma                112.276(3)
_cell_volume                     2726.21(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9027
_cell_measurement_theta_max      60.7190
_cell_measurement_theta_min      3.6490
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.2011
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032.2336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_ambient_temperature      293(2)
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25431
_diffrn_reflns_theta_full        61.1597
_diffrn_reflns_theta_max         61.1597
_diffrn_reflns_theta_min         3.66
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.9879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -106.00  -69.00   1.0000    8.8800
omega____ theta____ kappa____ phi______ frames
    -      -35.3849 -179.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00  107.00   1.0000    8.8800
omega____ theta____ kappa____ phi______ frames
    -       35.3849    0.0000  120.0000 129

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   64.00   1.0000    8.8800
omega____ theta____ kappa____ phi______ frames
    -       35.3849  -77.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   54.00   1.0000    8.8800
omega____ theta____ kappa____ phi______ frames
    -       35.3849  -57.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
  5 omega   62.00  102.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -93.0000  -46.3438 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   65.00   91.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   15.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00  114.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -92.0000   13.7588 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   15.00   62.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega   69.00   95.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -92.0000  158.2523 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   73.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -94.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   77.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 12 omega   21.00   76.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega  110.00  136.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   21.00   56.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega  107.00  152.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   77.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   59.00   87.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   77.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega   94.00  153.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   45.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega  111.00  155.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   77.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   61.00   88.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   15.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00   77.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 21 omega   64.00  155.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500    0.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 22 omega   35.00   61.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   15.00   53.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 24 omega   25.00   50.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500    0.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  153.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   77.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
 26 omega   16.00   68.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -94.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 27 omega   18.00   45.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -61.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   56.00   82.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega  133.00  158.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  111.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   16.00   49.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
 31 omega   54.00  105.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -61.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 32 omega  116.00  159.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   15.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 33 omega   16.00  109.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -92.0000 -139.8371 93

#__ type_ start__ end____ width___ exp.time_
 34 omega   58.00   84.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  107.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -90.0000   89.2624 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   87.00  113.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   26.00   52.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   90.00  115.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   36.00   61.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500 -111.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   44.00   90.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500 -111.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 41 omega   40.00   66.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   64.00   89.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -93.0000  -59.8034 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   24.00   62.00   1.0000   35.5100
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -90.0000   89.2624 38
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0287432000
_diffrn_orient_matrix_UB_12      -0.0396626000
_diffrn_orient_matrix_UB_13      -0.0637912000
_diffrn_orient_matrix_UB_21      -0.1262553000
_diffrn_orient_matrix_UB_22      -0.1127961000
_diffrn_orient_matrix_UB_23      -0.0111962000
_diffrn_orient_matrix_UB_31      -0.0990761000
_diffrn_orient_matrix_UB_32      0.0447924000
_diffrn_orient_matrix_UB_33      -0.0360123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6529
_reflns_number_total             8276
_reflns_odcompleteness_completeness 82.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         1.0513
_refine_diff_density_min         -0.9606
_refine_diff_density_rms         0.0605
_refine_ls_d_res_high            0.8801
_refine_ls_d_res_low             12.0657
_refine_ls_goodness_of_fit_ref   1.0505
_refine_ls_hydrogen_treatment    miss
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.0505
_refine_ls_shift/su_max          0.0679
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1592P)²+1.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2682
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C95(H95a,H95b)
2.b Aromatic/amide H refined with riding coordinates:
 C77(H77), C9(H9), C10(H10), C11(H11), C13(H13), C34(H34), C36(H36), C47(H47),
 C48(H48), C50(H50), C53(H53), C54(H54), C56(H56), C59(H59), C62(H62), C65(H65),
  C66(H66), C67(H67), C71(H71), C72(H72), C14(H14), C18(H18), C22(H22),
 C26(H26), C30(H30), C38(H38), C43(H43), C46(H46), C49(H49), C51(H51), C52(H52),
  C55(H55), C57(H57), C60(H60), C63(H63), C64(H64), C68(H68), C69(H69),
 C70(H70), C73(H73)
2.c X=CH2 refined with riding coordinates:
 N7(H7a,H7b), N3(H3a,H3b)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
N8 N -0.1631(3) 0.3292(2) 0.44256(11) 0.0600(6) Uani 1.000000 .
C3 C -0.2359(3) 0.2971(3) 0.48856(14) 0.0607(7) Uani 1.000000 .
C77 C -0.1369(3) 0.4234(3) 0.42917(14) 0.0592(7) Uani 1.000000 .
H77 H -0.1692(3) 0.4711(3) 0.44966(14) 0.0710(9) Uiso 1.000000 R
C6 C -0.0570(3) 0.4576(2) 0.38201(13) 0.0561(7) Uani 1.000000 .
C7 C 0.0936(3) 0.5232(3) 0.29076(14) 0.0614(7) Uani 1.000000 .
C9 C -0.0354(3) 0.5581(3) 0.36530(15) 0.0617(7) Uani 1.000000 .
H9 H -0.0710(3) 0.6042(3) 0.38468(15) 0.0741(9) Uiso 1.000000 R
C10 C -0.0003(3) 0.3912(3) 0.35323(15) 0.0634(8) Uani 1.000000 .
H10 H -0.0132(3) 0.3239(3) 0.36407(15) 0.0760(9) Uiso 1.000000 R
C11 C 0.0743(4) 0.4238(3) 0.30918(16) 0.0655(8) Uani 1.000000 .
H11 H 0.1130(4) 0.3788(3) 0.29111(16) 0.0786(9) Uiso 1.000000 R
C13 C 0.0391(4) 0.5902(3) 0.31980(15) 0.0646(8) Uani 1.000000 .
H13 H 0.0522(4) 0.6575(3) 0.30883(15) 0.0776(9) Uiso 1.000000 R
N5 N -0.3349(4) 0.4211(3) 0.54416(16) 0.0862(9) Uani 1.000000 .
C17 C 0.1769(4) 0.5547(3) 0.24286(15) 0.0665(8) Uani 1.000000 .
C21 C -0.0208(4) 0.5648(3) 0.16652(15) 0.0672(8) Uani 1.000000 .
C24 C -0.2576(4) 0.1957(3) 0.50069(16) 0.0698(9) Uani 1.000000 .
N7 N -0.2181(4) 0.1242(3) 0.46913(18) 0.1011(12) Uani 1.000000 .
H7a H -0.1765(4) 0.1414(3) 0.43925(18) 0.1214(14) Uiso 1.000000 R
H7b H -0.2344(4) 0.0612(3) 0.47871(18) 0.1214(14) Uiso 1.000000 R
C32 C 0.1272(4) 0.5777(3) 0.18779(16) 0.0693(8) Uani 1.000000 .
C34 C -0.1346(4) 0.4668(3) 0.16229(17) 0.0759(9) Uani 1.000000 .
H34 H -0.1181(4) 0.4078(3) 0.17398(17) 0.0911(11) Uiso 1.000000 R
C35 C 0.3208(4) 0.5528(3) 0.26034(16) 0.0765(10) Uani 1.000000 .
C36 C 0.1694(5) 0.5556(4) 0.07901(17) 0.0867(11) Uani 1.000000 .
H36 H 0.0800(5) 0.4973(4) 0.06455(17) 0.1040(13) Uiso 1.000000 R
C37 C 0.2167(4) 0.6134(3) 0.14226(17) 0.0759(9) Uani 1.000000 .
N6 N -0.3699(5) 0.1386(3) 0.5930(2) 0.1145(14) Uani 1.000000 .
C47 C 0.3516(5) 0.4752(5) 0.2242(2) 0.1000(13) Uani 1.000000 .
H47 H 0.2850(5) 0.4259(5) 0.1874(2) 0.1200(16) Uiso 1.000000 R
C48 C -0.0488(5) 0.6503(4) 0.1477(2) 0.0902(11) Uani 1.000000 .
H48 H 0.0254(5) 0.7167(4) 0.1490(2) 0.1083(13) Uiso 1.000000 R
C50 C 0.3496(5) 0.7021(4) 0.1622(2) 0.1051(14) Uani 1.000000 .
H50 H 0.3835(5) 0.7433(4) 0.2045(2) 0.1261(17) Uiso 1.000000 R
C53 C 0.2529(7) 0.5832(5) 0.0365(2) 0.1115(16) Uani 1.000000 .
H53 H 0.2194(7) 0.5430(5) -0.0060(2) 0.1338(19) Uiso 1.000000 R
C54 C 0.3846(6) 0.6693(6) 0.0567(3) 0.1199(18) Uani 1.000000 .
H54 H 0.4413(6) 0.6868(6) 0.0284(3) 0.144(2) Uiso 1.000000 R
C56 C 0.4199(4) 0.6224(4) 0.31569(19) 0.0945(13) Uani 1.000000 .
H56 H 0.3996(4) 0.6729(4) 0.34136(19) 0.1134(15) Uiso 1.000000 R
C59 C -0.2712(5) 0.4545(4) 0.1413(2) 0.0965(12) Uani 1.000000 .
H59 H -0.3458(5) 0.3874(4) 0.1386(2) 0.1158(15) Uiso 1.000000 R
C62 C -0.1893(6) 0.6369(5) 0.1266(2) 0.1044(14) Uani 1.000000 .
H62 H -0.2075(6) 0.6949(5) 0.1142(2) 0.1253(16) Uiso 1.000000 R
C65 C -0.2988(5) 0.5404(5) 0.1243(2) 0.1036(13) Uani 1.000000 .
H65 H -0.3916(5) 0.5326(5) 0.1113(2) 0.1243(16) Uiso 1.000000 R
C66 C 0.4314(6) 0.7289(6) 0.1186(3) 0.131(2) Uani 1.000000 .
H66 H 0.5197(6) 0.7886(6) 0.1321(3) 0.158(2) Uiso 1.000000 R
C67 C 0.5506(6) 0.6174(7) 0.3333(3) 0.132(2) Uani 1.000000 .
H67 H 0.6191(6) 0.6659(7) 0.3699(3) 0.159(3) Uiso 1.000000 R
C71 C 0.4812(8) 0.4718(7) 0.2434(4) 0.137(2) Uani 1.000000 .
H71 H 0.5019(8) 0.4204(7) 0.2187(4) 0.165(3) Uiso 1.000000 R
C72 C 0.5767(7) 0.5400(9) 0.2959(4) 0.153(3) Uani 1.000000 .
H72 H 0.6632(7) 0.5355(9) 0.3078(4) 0.183(3) Uiso 1.000000 R
Cl2 Cl 0.3114(2) 0.3092(2) 0.04530(13) 0.1875(9) Uani 1.000000 .
Cl1 Cl 0.4183(5) 0.1593(4) 0.0734(4) 0.438(5) Uani 1.000000 .
N4 N 0.4454(3) 0.2104(2) 0.37134(13) 0.0664(7) Uani 1.000000 .
C8 C 0.5489(3) 0.1060(3) 0.31567(15) 0.0640(8) Uani 1.000000 .
C14 C 0.4656(3) 0.1218(3) 0.35944(16) 0.0660(8) Uani 1.000000 .
H14 H 0.4253(3) 0.0653(3) 0.37961(16) 0.0792(9) Uiso 1.000000 R
C15 C 0.7253(3) 0.0744(3) 0.24072(15) 0.0651(8) Uani 1.000000 .
C18 C 0.5593(4) 0.0056(3) 0.30310(17) 0.0702(8) Uani 1.000000 .
H18 H 0.5071(4) -0.0519(3) 0.31994(17) 0.0842(10) Uiso 1.000000 R
C19 C 0.3713(4) 0.2223(3) 0.41651(16) 0.0671(8) Uani 1.000000 .
C22 C 0.7088(4) 0.1735(3) 0.25071(16) 0.0690(8) Uani 1.000000 .
H22 H 0.7560(4) 0.2295(3) 0.23160(16) 0.0828(10) Uiso 1.000000 R
C23 C 1.0047(4) -0.0117(3) 0.18228(17) 0.0752(9) Uani 1.000000 .
C25 C 0.8278(4) 0.0631(3) 0.20396(16) 0.0698(8) Uani 1.000000 .
C26 C 0.6459(4) -0.0107(3) 0.26592(17) 0.0714(8) Uani 1.000000 .
H26 H 0.6509(4) -0.0789(3) 0.25783(17) 0.0857(10) Uiso 1.000000 R
C27 C 0.9248(4) -0.0240(3) 0.28366(16) 0.0708(8) Uani 1.000000 .
C29 C 0.3424(4) 0.3134(3) 0.42467(17) 0.0733(9) Uani 1.000000 .
C30 C 0.6241(4) 0.1899(3) 0.28819(16) 0.0689(8) Uani 1.000000 .
H30 H 0.6169(4) 0.2574(3) 0.29526(16) 0.0827(10) Uiso 1.000000 R
C33 C 0.9135(4) 0.0125(3) 0.22216(16) 0.0697(8) Uani 1.000000 .
C38 C 0.9625(5) 0.1951(3) 0.1445(2) 0.0862(11) Uani 1.000000 .
H38 H 1.0446(5) 0.2135(3) 0.1766(2) 0.1034(13) Uiso 1.000000 R
N3 N 0.3747(4) 0.3900(3) 0.38991(18) 0.1018(12) Uani 1.000000 .
H3a H 0.4165(4) 0.3834(3) 0.36021(18) 0.1222(14) Uiso 1.000000 R
H3b H 0.3538(4) 0.4458(3) 0.39724(18) 0.1222(14) Uiso 1.000000 R
N1 N 0.3085(5) 0.0856(3) 0.4894(2) 0.1058(12) Uani 1.000000 .
C43 C 0.9667(4) 0.0504(4) 0.34219(17) 0.0824(10) Uani 1.000000 .
H43 H 0.9886(4) 0.1248(4) 0.34304(17) 0.0989(12) Uiso 1.000000 R
N2 N 0.2057(5) 0.3339(3) 0.5086(2) 0.1084(12) Uani 1.000000 .
C46 C 0.9537(4) -0.0599(3) 0.11776(18) 0.0832(10) Uani 1.000000 .
H46 H 0.8612(4) -0.0748(3) 0.09683(18) 0.0999(12) Uiso 1.000000 R
C49 C 1.1419(5) 0.0065(5) 0.2119(2) 0.1011(14) Uani 1.000000 .
H49 H 1.1786(5) 0.0376(5) 0.2558(2) 0.1213(16) Uiso 1.000000 R
C51 C 0.8976(5) -0.1336(4) 0.2837(2) 0.0942(12) Uani 1.000000 .
H51 H 0.8738(5) -0.1844(4) 0.2451(2) 0.1130(14) Uiso 1.000000 R
C52 C 0.7149(5) 0.0928(5) 0.1006(2) 0.1008(13) Uani 1.000000 .
H52 H 0.6278(5) 0.0421(5) 0.1029(2) 0.1210(16) Uiso 1.000000 R
C55 C 1.0401(5) -0.0866(4) 0.0833(2) 0.0974(13) Uani 1.000000 .
H55 H 1.0050(5) -0.1178(4) 0.0393(2) 0.1169(15) Uiso 1.000000 R
C57 C 0.9765(5) 0.0167(6) 0.3992(2) 0.1070(15) Uani 1.000000 .
H57 H 1.0049(5) 0.0680(6) 0.4381(2) 0.1284(18) Uiso 1.000000 R
C60 C 0.9690(7) 0.2463(4) 0.0936(3) 0.1043(14) Uani 1.000000 .
H60 H 1.0552(7) 0.2989(4) 0.0917(3) 0.1252(17) Uiso 1.000000 R
C63 C 1.1738(5) -0.0678(5) 0.1128(2) 0.1066(14) Uani 1.000000 .
H63 H 1.2302(5) -0.0865(5) 0.0895(2) 0.1279(17) Uiso 1.000000 R
C64 C 0.8504(8) 0.2206(5) 0.0465(3) 0.1112(16) Uani 1.000000 .
H64 H 0.8559(8) 0.2552(5) 0.0122(3) 0.133(2) Uiso 1.000000 R
C68 C 0.7225(7) 0.1440(6) 0.0489(2) 0.1200(18) Uani 1.000000 .
H68 H 0.6414(7) 0.1263(6) 0.0164(2) 0.144(2) Uiso 1.000000 R
C69 C 1.2247(5) -0.0214(5) 0.1765(3) 0.1168(17) Uani 1.000000 .
H69 H 1.3169(5) -0.0079(5) 0.1969(3) 0.140(2) Uiso 1.000000 R
C70 C 0.9443(6) -0.0932(7) 0.3984(3) 0.1240(19) Uani 1.000000 .
H70 H 0.9487(6) -0.1167(7) 0.4367(3) 0.149(2) Uiso 1.000000 R
C73 C 0.9058(6) -0.1677(5) 0.3411(3) 0.1185(18) Uani 1.000000 .
H73 H 0.8849(6) -0.2418(5) 0.3406(3) 0.142(2) Uiso 1.000000 R
C76 C 0.8347(4) 0.1162(3) 0.14832(17) 0.0750(9) Uani 1.000000 .
C96 C -0.2907(3) 0.3648(3) 0.52088(15) 0.0633(8) Uani 1.000000 .
C99 C 0.3336(4) 0.1471(3) 0.45665(19) 0.0776(9) Uani 1.000000 .
C97 C -0.3223(4) 0.1626(3) 0.55148(19) 0.0799(10) Uani 1.000000 .
C98 C 0.2667(5) 0.3263(3) 0.4714(2) 0.0824(10) Uani 1.000000 .
C95 C 0.2943(8) 0.1941(8) 0.0765(5) 0.189(4) Uani 1.000000 .
H95a H 0.2909(8) 0.2101(8) 0.1209(5) 0.227(4) Uiso 1.000000 R
H95b H 0.2056(8) 0.1327(8) 0.0526(5) 0.227(4) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N8 C3 1.390(4) . ?
N8 C77 1.274(4) . ?
C3 C24 1.362(4) . ?
C3 C96 1.423(5) . ?
C77 H77 0.9300 . ?
C77 C6 1.462(4) . ?
C6 C9 1.390(4) . ?
C6 C10 1.389(4) . ?
C7 C11 1.397(5) . ?
C7 C13 1.381(4) . ?
C7 C17 1.490(4) . ?
C9 H9 0.9300 . ?
C9 C13 1.391(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
N5 C96 1.138(4) . ?
C17 C32 1.340(5) . ?
C17 C35 1.509(5) . ?
C21 C32 1.482(5) . ?
C21 C34 1.382(5) . ?
C21 C48 1.382(5) . ?
C24 N7 1.337(5) . ?
C24 C97 1.439(5) . ?
N7 H7a 0.8600 . ?
N7 H7b 0.8600 . ?
C32 C37 1.497(4) . ?
C34 H34 0.9300 . ?
C34 C59 1.369(6) . ?
C35 C47 1.388(6) . ?
C35 C56 1.376(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(5) . ?
C36 C53 1.386(6) . ?
C37 C50 1.393(6) . ?
N6 C97 1.140(5) . ?
C47 H47 0.9300 . ?
C47 C71 1.377(8) . ?
C48 H48 0.9300 . ?
C48 C62 1.404(7) . ?
C50 H50 0.9300 . ?
C50 C66 1.394(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.370(8) . ?
C54 H54 0.9300 . ?
C54 C66 1.359(9) . ?
C56 H56 0.9300 . ?
C56 C67 1.394(8) . ?
C59 H59 0.9300 . ?
C59 C65 1.371(7) . ?
C62 H62 0.9300 . ?
C62 C65 1.357(7) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C72 1.371(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.320(11) . ?
C72 H72 0.9300 . ?
Cl2 C95 1.731(9) . ?
Cl1 C95 1.559(8) . ?
N4 C14 1.283(4) . ?
N4 C19 1.394(4) . ?
C8 C14 1.458(5) . ?
C8 C18 1.384(5) . ?
C8 C30 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C22 1.397(5) . ?
C15 C25 1.500(4) . ?
C15 C26 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C26 1.385(5) . ?
C19 C29 1.364(5) . ?
C19 C99 1.416(5) . ?
C22 H22 0.9300 . ?
C22 C30 1.373(5) . ?
C23 C33 1.503(5) . ?
C23 C46 1.371(5) . ?
C23 C49 1.385(6) . ?
C25 C33 1.358(5) . ?
C25 C76 1.486(5) . ?
C26 H26 0.9300 . ?
C27 C33 1.486(5) . ?
C27 C43 1.383(5) . ?
C27 C51 1.386(6) . ?
C29 N3 1.336(5) . ?
C29 C98 1.436(5) . ?
C30 H30 0.9300 . ?
C38 H38 0.9300 . ?
C38 C60 1.380(6) . ?
C38 C76 1.391(6) . ?
N3 H3a 0.8600 . ?
N3 H3b 0.8600 . ?
N1 C99 1.151(5) . ?
C43 H43 0.9300 . ?
C43 C57 1.376(6) . ?
N2 C98 1.140(5) . ?
C46 H46 0.9300 . ?
C46 C55 1.398(5) . ?
C49 H49 0.9300 . ?
C49 C69 1.385(6) . ?
C51 H51 0.9300 . ?
C51 C73 1.386(7) . ?
C52 H52 0.9300 . ?
C52 C68 1.396(7) . ?
C52 C76 1.378(6) . ?
C55 H55 0.9300 . ?
C55 C63 1.349(7) . ?
C57 H57 0.9300 . ?
C57 C70 1.377(8) . ?
C60 H60 0.9300 . ?
C60 C64 1.356(8) . ?
C63 H63 0.9300 . ?
C63 C69 1.350(7) . ?
C64 H64 0.9300 . ?
C64 C68 1.369(8) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C70 C73 1.369(9) . ?
C73 H73 0.9300 . ?
C95 H95a 0.9700 . ?
C95 H95b 0.9700 . ?

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
C77 N8 C3 121.3(3) . . ?
C24 C3 N8 117.5(3) . . ?
C96 C3 N8 122.2(3) . . ?
C96 C3 C24 120.2(3) . . ?
H77 C77 N8 119.59(17) . . ?
C6 C77 N8 120.8(3) . . ?
C6 C77 H77 119.59(17) . . ?
C9 C6 C77 120.3(3) . . ?
C10 C6 C77 121.1(3) . . ?
C10 C6 C9 118.5(3) . . ?
C13 C7 C11 118.3(3) . . ?
C17 C7 C11 118.8(3) . . ?
C17 C7 C13 122.9(3) . . ?
H9 C9 C6 119.74(16) . . ?
C13 C9 C6 120.5(3) . . ?
C13 C9 H9 119.74(18) . . ?
H10 C10 C6 119.63(16) . . ?
C11 C10 C6 120.7(3) . . ?
C11 C10 H10 119.63(19) . . ?
C10 C11 C7 121.2(3) . . ?
H11 C11 C7 119.38(17) . . ?
H11 C11 C10 119.38(19) . . ?
C9 C13 C7 120.6(3) . . ?
H13 C13 C7 119.68(17) . . ?
H13 C13 C9 119.68(18) . . ?
C32 C17 C7 123.6(3) . . ?
C35 C17 C7 113.8(3) . . ?
C35 C17 C32 122.6(3) . . ?
C34 C21 C32 121.8(3) . . ?
C48 C21 C32 120.3(3) . . ?
C48 C21 C34 117.8(4) . . ?
N7 C24 C3 123.8(3) . . ?
C97 C24 C3 119.5(3) . . ?
C97 C24 N7 116.7(3) . . ?
H7a N7 C24 120.0 . . ?
H7b N7 C24 120.0 . . ?
H7b N7 H7a 120.0 . . ?
C21 C32 C17 122.5(3) . . ?
C37 C32 C17 121.8(3) . . ?
C37 C32 C21 115.6(3) . . ?
H34 C34 C21 119.2(2) . . ?
C59 C34 C21 121.6(4) . . ?
C59 C34 H34 119.2(3) . . ?
C47 C35 C17 120.9(4) . . ?
C56 C35 C17 120.1(4) . . ?
C56 C35 C47 118.8(4) . . ?
C37 C36 H36 119.5(2) . . ?
C53 C36 H36 119.5(3) . . ?
C53 C36 C37 121.0(5) . . ?
C36 C37 C32 119.7(3) . . ?
C50 C37 C32 122.0(3) . . ?
C50 C37 C36 118.3(3) . . ?
H47 C47 C35 120.2(3) . . ?
C71 C47 C35 119.6(6) . . ?
C71 C47 H47 120.2(4) . . ?
H48 C48 C21 120.0(2) . . ?
C62 C48 C21 120.1(4) . . ?
C62 C48 H48 120.0(3) . . ?
H50 C50 C37 120.1(2) . . ?
C66 C50 C37 119.8(5) . . ?
C66 C50 H50 120.1(4) . . ?
H53 C53 C36 119.8(3) . . ?
C54 C53 C36 120.4(5) . . ?
C54 C53 H53 119.8(3) . . ?
H54 C54 C53 120.3(3) . . ?
C66 C54 C53 119.3(4) . . ?
C66 C54 H54 120.3(3) . . ?
H56 C56 C35 119.9(3) . . ?
C67 C56 C35 120.1(5) . . ?
C67 C56 H56 119.9(4) . . ?
H59 C59 C34 119.8(3) . . ?
C65 C59 C34 120.5(4) . . ?
C65 C59 H59 119.8(3) . . ?
H62 C62 C48 119.7(3) . . ?
C65 C62 C48 120.6(4) . . ?
C65 C62 H62 119.7(3) . . ?
C62 C65 C59 119.3(4) . . ?
H65 C65 C59 120.3(3) . . ?
H65 C65 C62 120.3(3) . . ?
C54 C66 C50 121.2(5) . . ?
H66 C66 C50 119.4(4) . . ?
H66 C66 C54 119.4(3) . . ?
H67 C67 C56 120.5(4) . . ?
C72 C67 C56 119.0(6) . . ?
C72 C67 H67 120.5(4) . . ?
H71 C71 C47 119.3(4) . . ?
C72 C71 C47 121.3(7) . . ?
C72 C71 H71 119.3(4) . . ?
C71 C72 C67 121.1(6) . . ?
H72 C72 C67 119.4(4) . . ?
H72 C72 C71 119.4(4) . . ?
C19 N4 C14 119.7(3) . . ?
C18 C8 C14 119.0(3) . . ?
C30 C8 C14 122.5(3) . . ?
C30 C8 C18 118.5(3) . . ?
C8 C14 N4 122.8(3) . . ?
H14 C14 N4 118.58(18) . . ?
H14 C14 C8 118.58(18) . . ?
C25 C15 C22 119.7(3) . . ?
C26 C15 C22 118.2(3) . . ?
C26 C15 C25 122.1(3) . . ?
H18 C18 C8 119.37(19) . . ?
C26 C18 C8 121.3(3) . . ?
C26 C18 H18 119.4(2) . . ?
C29 C19 N4 118.3(3) . . ?
C99 C19 N4 122.2(3) . . ?
C99 C19 C29 119.3(3) . . ?
H22 C22 C15 119.36(18) . . ?
C30 C22 C15 121.3(3) . . ?
C30 C22 H22 119.36(19) . . ?
C46 C23 C33 122.2(3) . . ?
C49 C23 C33 119.6(3) . . ?
C49 C23 C46 118.0(3) . . ?
C33 C25 C15 122.3(3) . . ?
C76 C25 C15 115.5(3) . . ?
C76 C25 C33 122.1(3) . . ?
C18 C26 C15 120.2(3) . . ?
H26 C26 C15 119.88(19) . . ?
H26 C26 C18 119.9(2) . . ?
C43 C27 C33 121.3(3) . . ?
C51 C27 C33 120.4(3) . . ?
C51 C27 C43 118.3(3) . . ?
N3 C29 C19 124.1(3) . . ?
C98 C29 C19 118.5(3) . . ?
C98 C29 N3 117.3(3) . . ?
C22 C30 C8 120.4(3) . . ?
H30 C30 C8 119.82(18) . . ?
H30 C30 C22 119.82(19) . . ?
C25 C33 C23 123.4(3) . . ?
C27 C33 C23 114.1(3) . . ?
C27 C33 C25 122.6(3) . . ?
C60 C38 H38 119.6(3) . . ?
C76 C38 H38 119.6(2) . . ?
C76 C38 C60 120.7(5) . . ?
H3a N3 C29 120.0 . . ?
H3b N3 C29 120.0 . . ?
H3b N3 H3a 120.0 . . ?
H43 C43 C27 119.3(2) . . ?
C57 C43 C27 121.4(4) . . ?
C57 C43 H43 119.3(3) . . ?
H46 C46 C23 119.9(2) . . ?
C55 C46 C23 120.3(4) . . ?
C55 C46 H46 119.9(3) . . ?
H49 C49 C23 119.8(2) . . ?
C69 C49 C23 120.4(4) . . ?
C69 C49 H49 119.8(3) . . ?
H51 C51 C27 119.9(2) . . ?
C73 C51 C27 120.2(5) . . ?
C73 C51 H51 119.9(3) . . ?
C68 C52 H52 119.5(4) . . ?
C76 C52 H52 119.5(2) . . ?
C76 C52 C68 120.9(5) . . ?
H55 C55 C46 119.5(3) . . ?
C63 C55 C46 121.0(4) . . ?
C63 C55 H55 119.5(2) . . ?
H57 C57 C43 120.1(3) . . ?
C70 C57 C43 119.7(5) . . ?
C70 C57 H57 120.1(3) . . ?
H60 C60 C38 119.8(3) . . ?
C64 C60 C38 120.4(5) . . ?
C64 C60 H60 119.8(3) . . ?
H63 C63 C55 120.4(2) . . ?
C69 C63 C55 119.2(4) . . ?
C69 C63 H63 120.4(3) . . ?
H64 C64 C60 119.8(3) . . ?
C68 C64 C60 120.5(4) . . ?
C68 C64 H64 119.8(3) . . ?
C64 C68 C52 119.4(5) . . ?
H68 C68 C52 120.3(4) . . ?
H68 C68 C64 120.3(3) . . ?
C63 C69 C49 121.2(4) . . ?
H69 C69 C49 119.4(3) . . ?
H69 C69 C63 119.4(3) . . ?
H70 C70 C57 120.1(3) . . ?
C73 C70 C57 119.8(4) . . ?
C73 C70 H70 120.1(3) . . ?
C70 C73 C51 120.5(5) . . ?
H73 C73 C51 119.8(3) . . ?
H73 C73 C70 119.8(3) . . ?
C38 C76 C25 120.5(4) . . ?
C52 C76 C25 121.4(4) . . ?
C52 C76 C38 118.0(4) . . ?
N5 C96 C3 176.6(3) . . ?
N1 C99 C19 177.0(4) . . ?
N6 C97 C24 178.0(5) . . ?
N2 C98 C29 178.4(4) . . ?
Cl1 C95 Cl2 112.6(5) . . ?
H95a C95 Cl2 109.1(4) . . ?
H95a C95 Cl1 109.1(5) . . ?
H95b C95 Cl2 109.1(3) . . ?
H95b C95 Cl1 109.1(5) . . ?
H95b C95 H95a 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
