# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2328542'
loop_
_audit_author_name
_audit_author_address

'Zi-Ting Gu Hao-Chin Chen Jin-Peng Yang Hsiu-Fu Hsu Ting-shen Kuo and Long-Li Lai'
;National Chi Nan University
Taiwan
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 Cl2 N10'
_chemical_formula_sum            'C56 H36 Cl2 N10'
_chemical_formula_weight         919.85

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5359(11)
_cell_length_b                   14.6708(11)
_cell_length_c                   16.4233(13)
_cell_angle_alpha                102.627(3)
_cell_angle_beta                 100.704(3)
_cell_angle_gamma                114.701(3)
_cell_volume                     2746.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.04

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74086
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         25.129
_diffrn_reflns_theta_full        25.129
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9772
_reflns_number_gt                7739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.0336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9772
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.84587(18) 0.94724(15) 0.25937(13) 0.0426(5) Uani 1 1 d . . . . .
C2 C 0.83279(17) 0.80729(15) 0.29790(13) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.83152(16) 0.67265(14) 0.36757(12) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.87011(16) 0.67380(14) 0.45249(12) 0.0344(4) Uani 1 1 d . . . . .
H4 H 0.9256 0.7389 0.4971 0.041 Uiso 1 1 calc R U . . .
C5 C 0.82805(15) 0.58060(14) 0.47241(11) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.8561 0.5827 0.5306 0.038 Uiso 1 1 calc R U . . .
C6 C 0.74576(14) 0.48406(13) 0.40935(11) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.70745(16) 0.48451(14) 0.32488(12) 0.0353(4) Uani 1 1 d . . . . .
H7 H 0.6509 0.4197 0.2805 0.042 Uiso 1 1 calc R U . . .
C8 C 0.74962(17) 0.57712(14) 0.30364(12) 0.0380(4) Uani 1 1 d . . . . .
H8 H 0.7223 0.5750 0.2453 0.046 Uiso 1 1 calc R U . . .
C9 C 0.69346(15) 0.38278(13) 0.43439(11) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.77325(15) 0.38991(13) 0.51826(11) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.88288(16) 0.40194(15) 0.53421(12) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.9177 0.4037 0.4890 0.043 Uiso 1 1 calc R U . . .
C12 C 0.94132(18) 0.41147(17) 0.61739(13) 0.0451(5) Uani 1 1 d . . . . .
H12 H 1.0170 0.4208 0.6293 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8899(2) 0.40740(18) 0.68298(14) 0.0512(5) Uani 1 1 d . . . . .
H13 H 0.9309 0.4141 0.7395 0.061 Uiso 1 1 calc R U . . .
C14 C 0.78013(19) 0.39379(17) 0.66729(13) 0.0464(5) Uani 1 1 d . . . . .
H14 H 0.7448 0.3897 0.7122 0.056 Uiso 1 1 calc R U . . .
C15 C 0.72210(16) 0.38615(14) 0.58501(12) 0.0335(4) Uani 1 1 d . . . . .
C16 C 0.60898(16) 0.37725(14) 0.55167(12) 0.0350(4) Uani 1 1 d . . . . .
C17 C 0.52639(19) 0.37201(17) 0.59288(15) 0.0486(5) Uani 1 1 d . . . . .
H17 H 0.5391 0.3736 0.6522 0.058 Uiso 1 1 calc R U . . .
C18 C 0.42598(19) 0.36450(18) 0.54598(16) 0.0534(6) Uani 1 1 d . . . . .
H18 H 0.3683 0.3595 0.5728 0.064 Uiso 1 1 calc R U . . .
C19 C 0.40847(18) 0.36415(18) 0.45999(16) 0.0524(6) Uani 1 1 d . . . . .
H19 H 0.3391 0.3596 0.4288 0.063 Uiso 1 1 calc R U . . .
C20 C 0.49078(16) 0.37036(16) 0.41874(13) 0.0411(5) Uani 1 1 d . . . . .
H20 H 0.4785 0.3706 0.3599 0.049 Uiso 1 1 calc R U . . .
C21 C 0.59078(15) 0.37616(13) 0.46487(12) 0.0314(4) Uani 1 1 d . . . . .
C22 C 0.66215(15) 0.28196(13) 0.35905(11) 0.0283(4) Uani 1 1 d . . . . .
C23 C 0.55848(16) 0.19025(14) 0.33477(12) 0.0371(4) Uani 1 1 d . . . . .
H23 H 0.5035 0.1903 0.3632 0.044 Uiso 1 1 calc R U . . .
C24 C 0.53313(16) 0.09815(14) 0.26968(13) 0.0384(4) Uani 1 1 d . . . . .
H24 H 0.4614 0.0361 0.2539 0.046 Uiso 1 1 calc R U . . .
C25 C 0.61255(15) 0.09708(13) 0.22797(11) 0.0305(4) Uani 1 1 d . . . . .
C26 C 0.71627(16) 0.18762(14) 0.25082(12) 0.0339(4) Uani 1 1 d . . . . .
H26 H 0.7711 0.1873 0.2223 0.041 Uiso 1 1 calc R U . . .
C27 C 0.74017(15) 0.27902(14) 0.31552(12) 0.0327(4) Uani 1 1 d . . . . .
H27 H 0.8115 0.3412 0.3305 0.039 Uiso 1 1 calc R U . . .
C28 C 0.49355(15) -0.05937(13) 0.09489(11) 0.0296(4) Uani 1 1 d . . . . .
C29 C 0.38375(16) -0.21083(14) -0.01693(12) 0.0342(4) Uani 1 1 d . . . . .
C30 C 0.32770(16) -0.08821(14) 0.00718(11) 0.0319(4) Uani 1 1 d . . . . .
C31 C 0.24259(15) 0.03579(14) 0.00893(11) 0.0322(4) Uani 1 1 d . . . . .
C32 C 0.14668(17) 0.03807(15) -0.03563(12) 0.0396(4) Uani 1 1 d . . . . .
H32 H 0.0862 -0.0246 -0.0800 0.047 Uiso 1 1 calc R U . . .
C33 C 0.13770(16) 0.13018(15) -0.01643(12) 0.0379(4) Uani 1 1 d . . . . .
H33 H 0.0718 0.1302 -0.0489 0.046 Uiso 1 1 calc R U . . .
C34 C 0.22281(15) 0.22291(14) 0.04933(11) 0.0289(4) Uani 1 1 d . . . . .
C35 C 0.31554(16) 0.21755(14) 0.09693(12) 0.0343(4) Uani 1 1 d . . . . .
H35 H 0.3728 0.2785 0.1446 0.041 Uiso 1 1 calc R U . . .
C36 C 0.32747(16) 0.12647(14) 0.07735(12) 0.0359(4) Uani 1 1 d . . . . .
H36 H 0.3928 0.1260 0.1102 0.043 Uiso 1 1 calc R U . . .
C37 C 0.20695(15) 0.32204(14) 0.07304(11) 0.0294(4) Uani 1 1 d . . . . .
C38 C 0.11688(15) 0.32067(14) 0.00006(12) 0.0331(4) Uani 1 1 d . . . . .
C39 C 0.12136(18) 0.32547(17) -0.08274(13) 0.0453(5) Uani 1 1 d . . . . .
H39 H 0.1828 0.3244 -0.1022 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0342(2) 0.3319(2) -0.13647(15) 0.0632(7) Uani 1 1 d . . . . .
H40 H 0.0354 0.3343 -0.1936 0.076 Uiso 1 1 calc R U . . .
C41 C -0.0550(2) 0.3351(2) -0.10766(17) 0.0683(7) Uani 1 1 d . . . . .
H41 H -0.1136 0.3399 -0.1453 0.082 Uiso 1 1 calc R U . . .
C42 C -0.05943(19) 0.33113(19) -0.02489(15) 0.0533(6) Uani 1 1 d . . . . .
H42 H -0.1202 0.3337 -0.0052 0.064 Uiso 1 1 calc R U . . .
C43 C 0.02711(16) 0.32339(15) 0.02877(12) 0.0357(4) Uani 1 1 d . . . . .
C44 C 0.04714(15) 0.32127(13) 0.11957(12) 0.0313(4) Uani 1 1 d . . . . .
C45 C -0.01654(16) 0.32243(14) 0.17700(13) 0.0369(4) Uani 1 1 d . . . . .
H45 H -0.0867 0.3238 0.1594 0.044 Uiso 1 1 calc R U . . .
C46 C 0.02495(16) 0.32152(15) 0.26052(13) 0.0381(4) Uani 1 1 d . . . . .
H46 H -0.0170 0.3229 0.3008 0.046 Uiso 1 1 calc R U . . .
C47 C 0.12668(16) 0.31857(15) 0.28596(12) 0.0376(4) Uani 1 1 d . . . . .
H47 H 0.1529 0.3166 0.3431 0.045 Uiso 1 1 calc R U . . .
C48 C 0.19093(16) 0.31842(14) 0.22932(12) 0.0340(4) Uani 1 1 d . . . . .
H48 H 0.2611 0.3172 0.2474 0.041 Uiso 1 1 calc R U . . .
C49 C 0.15102(14) 0.32012(13) 0.14619(11) 0.0287(4) Uani 1 1 d . . . . .
C50 C 0.31521(15) 0.43027(13) 0.09816(11) 0.0291(4) Uani 1 1 d . . . . .
C51 C 0.30452(17) 0.52129(15) 0.12702(14) 0.0425(5) Uani 1 1 d . . . . .
H51 H 0.2348 0.5141 0.1363 0.051 Uiso 1 1 calc R U . . .
C52 C 0.39180(18) 0.62121(15) 0.14241(14) 0.0432(5) Uani 1 1 d . . . . .
H52 H 0.3811 0.6816 0.1607 0.052 Uiso 1 1 calc R U . . .
C53 C 0.49529(15) 0.63432(14) 0.13130(12) 0.0332(4) Uani 1 1 d . . . . .
C54 C 0.50908(17) 0.54594(15) 0.10439(13) 0.0405(5) Uani 1 1 d . . . . .
H54 H 0.5802 0.5539 0.0977 0.049 Uiso 1 1 calc R U . . .
C55 C 0.41889(16) 0.44452(14) 0.08685(13) 0.0375(4) Uani 1 1 d . . . . .
H55 H 0.4289 0.3841 0.0667 0.045 Uiso 1 1 calc R U . . .
C56 C 0.68513(15) 0.79325(14) 0.19746(11) 0.0315(4) Uani 1 1 d . . . . .
Cl1 Cl 0.92341(5) 1.08139(4) 0.27233(4) 0.06223(18) Uani 1 1 d . . . . .
Cl2 Cl 0.35993(5) -0.33531(4) -0.07808(3) 0.05423(16) Uani 1 1 d . . . . .
N1 N 0.90048(15) 0.91112(13) 0.30705(12) 0.0529(5) Uani 1 1 d . . . . .
N2 N 0.72674(13) 0.74497(11) 0.24325(10) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.74178(13) 0.89804(12) 0.20467(10) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.88232(15) 0.77011(13) 0.35158(11) 0.0478(4) Uani 1 1 d . . . . .
H4A H 0.9556 0.8119 0.3803 0.057 Uiso 1 1 calc R U . . .
N5 N 0.58972(13) 0.00138(11) 0.16325(10) 0.0342(3) Uani 1 1 d . . . . .
H5A H 0.6426 -0.0189 0.1688 0.041 Uiso 1 1 calc R U . . .
N6 N 0.47987(13) -0.15537(11) 0.04944(9) 0.0320(3) Uani 1 1 d . . . . .
N7 N 0.30304(13) -0.18683(12) -0.04300(10) 0.0361(4) Uani 1 1 d . . . . .
N8 N 0.42043(13) -0.02183(11) 0.07554(9) 0.0317(3) Uani 1 1 d . . . . .
N9 N 0.24633(13) -0.06070(12) -0.01902(10) 0.0381(4) Uani 1 1 d . . . . .
H9 H 0.1846 -0.1121 -0.0610 0.046 Uiso 1 1 calc R U . . .
N10 N 0.57911(13) 0.73842(12) 0.14118(11) 0.0398(4) Uani 1 1 d . . . . .
H10 H 0.5589 0.7699 0.1066 0.048 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
C1 N3 1.308(2) . ?
C1 N1 1.317(3) . ?
C1 Cl1 1.7400(19) . ?
C2 N2 1.330(2) . ?
C2 N4 1.349(2) . ?
C2 N1 1.366(2) . ?
C3 C8 1.386(3) . ?
C3 C4 1.389(2) . ?
C3 N4 1.413(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C9 1.541(2) . ?
C7 C8 1.388(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C21 1.536(2) . ?
C9 C10 1.538(2) . ?
C9 C22 1.543(2) . ?
C10 C11 1.385(2) . ?
C10 C15 1.400(2) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.467(3) . ?
C16 C21 1.396(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.385(2) . ?
C22 C27 1.390(2) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(2) . ?
C25 N5 1.435(2) . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N8 1.341(2) . ?
C28 N5 1.341(2) . ?
C28 N6 1.359(2) . ?
C29 N7 1.309(2) . ?
C29 N6 1.320(2) . ?
C29 Cl2 1.7417(18) . ?
C30 N8 1.327(2) . ?
C30 N9 1.354(2) . ?
C30 N7 1.363(2) . ?
C31 C32 1.384(3) . ?
C31 C36 1.394(2) . ?
C31 N9 1.415(2) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(2) . ?
C34 C37 1.535(2) . ?
C35 C36 1.388(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.533(2) . ?
C37 C49 1.534(2) . ?
C37 C50 1.544(2) . ?
C38 C39 1.388(3) . ?
C38 C43 1.395(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.475(3) . ?
C44 C45 1.393(3) . ?
C44 C49 1.401(2) . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(2) . ?
C48 H48 0.9500 . ?
C50 C55 1.384(3) . ?
C50 C51 1.393(2) . ?
C51 C52 1.374(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(3) . ?
C53 N10 1.422(2) . ?
C54 C55 1.397(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 N10 1.333(2) . ?
C56 N2 1.339(2) . ?
C56 N3 1.366(2) . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?

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
N3 C1 N1 129.87(17) . . ?
N3 C1 Cl1 115.08(14) . . ?
N1 C1 Cl1 115.05(15) . . ?
N2 C2 N4 120.49(16) . . ?
N2 C2 N1 125.61(17) . . ?
N4 C2 N1 113.89(17) . . ?
C8 C3 C4 118.99(16) . . ?
C8 C3 N4 124.09(16) . . ?
C4 C3 N4 116.88(16) . . ?
C5 C4 C3 120.29(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.63(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.31(15) . . ?
C7 C6 C9 121.75(15) . . ?
C5 C6 C9 120.79(15) . . ?
C8 C7 C6 121.76(17) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C3 C8 C7 120.02(16) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C21 C9 C10 100.84(13) . . ?
C21 C9 C6 109.39(13) . . ?
C10 C9 C6 111.92(14) . . ?
C21 C9 C22 112.52(14) . . ?
C10 C9 C22 109.72(13) . . ?
C6 C9 C22 111.96(13) . . ?
C11 C10 C15 120.09(16) . . ?
C11 C10 C9 129.20(15) . . ?
C15 C10 C9 110.68(15) . . ?
C10 C11 C12 119.06(18) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.45(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.89(19) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.00(19) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 120.50(17) . . ?
C14 C15 C16 130.72(17) . . ?
C10 C15 C16 108.74(15) . . ?
C21 C16 C17 120.56(18) . . ?
C21 C16 C15 108.89(15) . . ?
C17 C16 C15 130.54(18) . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.72(19) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C16 120.37(17) . . ?
C20 C21 C9 128.80(17) . . ?
C16 C21 C9 110.83(15) . . ?
C23 C22 C27 117.61(16) . . ?
C23 C22 C9 121.80(15) . . ?
C27 C22 C9 120.53(15) . . ?
C22 C23 C24 121.46(17) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.77(17) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.82(16) . . ?
C24 C25 N5 120.49(16) . . ?
C26 C25 N5 119.66(16) . . ?
C25 C26 C27 119.79(17) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 121.55(17) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
N8 C28 N5 119.11(15) . . ?
N8 C28 N6 125.22(16) . . ?
N5 C28 N6 115.66(15) . . ?
N7 C29 N6 129.72(16) . . ?
N7 C29 Cl2 115.17(14) . . ?
N6 C29 Cl2 115.10(13) . . ?
N8 C30 N9 120.56(16) . . ?
N8 C30 N7 126.13(16) . . ?
N9 C30 N7 113.31(16) . . ?
C32 C31 C36 118.90(16) . . ?
C32 C31 N9 116.46(16) . . ?
C36 C31 N9 124.64(16) . . ?
C33 C32 C31 120.87(17) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.49(16) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 116.89(16) . . ?
C33 C34 C37 120.25(15) . . ?
C35 C34 C37 122.58(15) . . ?
C36 C35 C34 122.46(17) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 119.24(16) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C38 C37 C49 100.68(13) . . ?
C38 C37 C34 113.22(14) . . ?
C49 C37 C34 109.10(13) . . ?
C38 C37 C50 106.05(13) . . ?
C49 C37 C50 110.32(14) . . ?
C34 C37 C50 116.33(14) . . ?
C39 C38 C43 120.58(17) . . ?
C39 C38 C37 127.97(17) . . ?
C43 C38 C37 111.23(15) . . ?
C40 C39 C38 118.6(2) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 118.5(2) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C38 120.67(18) . . ?
C42 C43 C44 130.71(18) . . ?
C38 C43 C44 108.57(15) . . ?
C45 C44 C49 120.50(17) . . ?
C45 C44 C43 131.13(17) . . ?
C49 C44 C43 108.36(15) . . ?
C46 C45 C44 118.40(17) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C47 C46 C45 120.84(17) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.98(17) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 118.77(17) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C44 120.50(16) . . ?
C48 C49 C37 128.42(16) . . ?
C44 C49 C37 111.07(15) . . ?
C55 C50 C51 117.11(16) . . ?
C55 C50 C37 125.51(15) . . ?
C51 C50 C37 117.10(15) . . ?
C52 C51 C50 121.96(18) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 120.29(17) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.04(17) . . ?
C54 C53 N10 122.93(17) . . ?
C52 C53 N10 117.81(16) . . ?
C53 C54 C55 120.23(18) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 121.34(17) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
N10 C56 N2 119.62(16) . . ?
N10 C56 N3 115.08(15) . . ?
N2 C56 N3 125.28(17) . . ?
C1 N1 C2 112.12(17) . . ?
C2 N2 C56 114.55(15) . . ?
C1 N3 C56 112.39(15) . . ?
C2 N4 C3 128.28(17) . . ?
C2 N4 H4A 115.9 . . ?
C3 N4 H4A 115.9 . . ?
C28 N5 C25 124.68(15) . . ?
C28 N5 H5A 117.7 . . ?
C25 N5 H5A 117.7 . . ?
C29 N6 C28 112.46(15) . . ?
C29 N7 C30 112.02(15) . . ?
C30 N8 C28 114.42(15) . . ?
C30 N9 C31 131.62(16) . . ?
C30 N9 H9 114.2 . . ?
C31 N9 H9 114.2 . . ?
C56 N10 C53 126.75(15) . . ?
C56 N10 H10 116.6 . . ?
C53 N10 H10 116.6 . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.040




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF,MeOH'
