# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_S-2Cl-2NH2-TPE
_database_code_depnum_ccdc_archive 'CCDC 2042605'
loop_
_audit_author_name
_audit_author_address
'Xin Li'
;Sichuan University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_audit_creation_date             2019-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Cl2 N2'
_chemical_formula_sum            'C26 H20 Cl2 N2'
_chemical_formula_weight         431.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C143
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2845(10)
_cell_length_b                   9.1406(5)
_cell_length_c                   21.8173(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.065(8)
_cell_angle_gamma                90
_cell_volume                     2182.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5210
_cell_measurement_theta_min      3.6500
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10207
_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         26.372
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_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     50.00  87.80   0.70    5.00    --   16.84 178.00 120.00   54
  2  ω    -10.00  81.00   0.70    5.00    --   16.84  77.00-150.00  130
  3  ω    -51.00  43.50   0.70    5.00    --   16.84 -77.00  90.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0272856000
_diffrn_orient_matrix_UB_12      0.0703561000
_diffrn_orient_matrix_UB_13      0.0031331000
_diffrn_orient_matrix_UB_21      -0.0144091000
_diffrn_orient_matrix_UB_22      0.0073089000
_diffrn_orient_matrix_UB_23      -0.0333477000
_diffrn_orient_matrix_UB_31      -0.0570464000
_diffrn_orient_matrix_UB_32      0.0317922000
_diffrn_orient_matrix_UB_33      0.0006872000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2595
_reflns_number_total             4459
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.233
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.018
_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)+(0.0570P)²+0.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1391
_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:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl -0.03419(9) 0.34355(8) 0.25834(4) 0.0921(3) Uani 1 1 d . . . . .
Cl2 Cl 0.14515(9) -0.01345(8) 0.69529(4) 0.0865(3) Uani 1 1 d . . . . .
N1 N 0.2869(5) 1.0705(3) 0.37815(16) 0.0836(10) Uani 1 1 d . . . . .
H1A H 0.233(3) 1.115(3) 0.3765(15) 0.056(12) Uiso 1 1 d . . . . .
H1B H 0.355(4) 1.102(4) 0.3789(18) 0.107(17) Uiso 1 1 d . . . . .
N2 N 0.6550(4) 0.6769(6) 0.77868(15) 0.0999(12) Uani 1 1 d . . . . .
H2A H 0.682(3) 0.599(4) 0.7939(16) 0.087(14) Uiso 1 1 d . . . . .
H2B H 0.642(4) 0.750(4) 0.7941(19) 0.12(2) Uiso 1 1 d . . . . .
C1 C 0.2519(2) 0.4551(2) 0.52438(11) 0.0442(6) Uani 1 1 d . . . . .
C2 C 0.3199(2) 0.5766(2) 0.54114(11) 0.0446(6) Uani 1 1 d . . . . .
C3 C 0.1819(2) 0.4296(2) 0.45758(11) 0.0422(6) Uani 1 1 d . . . . .
C4 C 0.2326(2) 0.4510(2) 0.40665(11) 0.0490(6) Uani 1 1 d . . . . .
H4 H 0.3128 0.4837 0.4137 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1669(3) 0.4249(3) 0.34571(12) 0.0554(7) Uani 1 1 d . . . . .
H5 H 0.2020 0.4415 0.3120 0.066 Uiso 1 1 calc R . . . .
C6 C 0.0488(3) 0.3741(3) 0.33498(13) 0.0551(7) Uani 1 1 d . . . . .
C7 C -0.0027(3) 0.3477(3) 0.38459(15) 0.0603(8) Uani 1 1 d . . . . .
H7 H -0.0819 0.3115 0.3774 0.072 Uiso 1 1 calc R . . . .
C8 C 0.0636(2) 0.3751(3) 0.44499(13) 0.0545(7) Uani 1 1 d . . . . .
H8 H 0.0283 0.3567 0.4785 0.065 Uiso 1 1 calc R . . . .
C9 C 0.2343(2) 0.3395(2) 0.56948(11) 0.0425(6) Uani 1 1 d . . . . .
C10 C 0.2327(3) 0.1931(3) 0.55290(12) 0.0541(7) Uani 1 1 d . . . . .
H10 H 0.2498 0.1674 0.5147 0.065 Uiso 1 1 calc R . . . .
C11 C 0.2067(3) 0.0848(3) 0.59127(13) 0.0584(7) Uani 1 1 d . . . . .
H11 H 0.2070 -0.0128 0.5792 0.070 Uiso 1 1 calc R . . . .
C12 C 0.1804(3) 0.1214(3) 0.64730(12) 0.0548(7) Uani 1 1 d . . . . .
C13 C 0.1818(2) 0.2656(3) 0.66525(12) 0.0518(7) Uani 1 1 d . . . . .
H13 H 0.1643 0.2908 0.7034 0.062 Uiso 1 1 calc R . . . .
C14 C 0.2089(2) 0.3713(3) 0.62686(11) 0.0476(6) Uani 1 1 d . . . . .
H14 H 0.2104 0.4685 0.6397 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3119(2) 0.7039(2) 0.49785(11) 0.0436(6) Uani 1 1 d . . . . .
C16 C 0.2005(2) 0.7726(3) 0.47209(12) 0.0511(7) Uani 1 1 d . . . . .
H16 H 0.1297 0.7353 0.4809 0.061 Uiso 1 1 calc R . . . .
C17 C 0.1926(3) 0.8931(3) 0.43432(12) 0.0560(7) Uani 1 1 d . . . . .
H17 H 0.1170 0.9369 0.4184 0.067 Uiso 1 1 calc R . . . .
C18 C 0.2949(3) 0.9508(3) 0.41952(12) 0.0560(7) Uani 1 1 d . . . . .
C19 C 0.4063(3) 0.8826(3) 0.44395(12) 0.0590(7) Uani 1 1 d . . . . .
H19 H 0.4763 0.9178 0.4336 0.071 Uiso 1 1 calc R . . . .
C20 C 0.4144(2) 0.7635(3) 0.48329(11) 0.0518(7) Uani 1 1 d . . . . .
H20 H 0.4904 0.7221 0.5005 0.062 Uiso 1 1 calc R . . . .
C21 C 0.4054(2) 0.5980(3) 0.60428(11) 0.0450(6) Uani 1 1 d . . . . .
C22 C 0.4158(3) 0.7340(3) 0.63335(12) 0.0576(7) Uani 1 1 d . . . . .
H22 H 0.3676 0.8106 0.6131 0.069 Uiso 1 1 calc R . . . .
C23 C 0.4951(3) 0.7594(3) 0.69112(13) 0.0682(8) Uani 1 1 d . . . . .
H23 H 0.4990 0.8518 0.7094 0.082 Uiso 1 1 calc R . . . .
C24 C 0.5687(3) 0.6487(3) 0.72200(12) 0.0651(8) Uani 1 1 d . . . . .
C25 C 0.5591(3) 0.5125(3) 0.69431(12) 0.0589(7) Uani 1 1 d . . . . .
H25 H 0.6072 0.4361 0.7149 0.071 Uiso 1 1 calc R . . . .
C26 C 0.4792(2) 0.4875(3) 0.63660(11) 0.0488(6) Uani 1 1 d . . . . .
H26 H 0.4746 0.3945 0.6189 0.059 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
Cl1 C6 1.729(3) . ?
Cl2 C12 1.725(3) . ?
N1 H1A 0.73(3) . ?
N1 H1B 0.82(4) . ?
N1 C18 1.407(4) . ?
N2 H2A 0.81(3) . ?
N2 H2B 0.77(4) . ?
N2 C24 1.399(4) . ?
C1 C2 1.349(3) . ?
C1 C3 1.498(3) . ?
C1 C9 1.490(3) . ?
C2 C15 1.488(3) . ?
C2 C21 1.490(3) . ?
C3 C4 1.382(3) . ?
C3 C8 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(4) . ?
C6 C7 1.369(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(3) . ?
C9 C14 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(4) . ?
C12 C13 1.374(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(3) . ?
C15 C20 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 C19 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C21 C26 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A N1 H1B 125(4) . . ?
C18 N1 H1A 113(3) . . ?
C18 N1 H1B 111(3) . . ?
H2A N2 H2B 132(4) . . ?
C24 N2 H2A 108(2) . . ?
C24 N2 H2B 112(3) . . ?
C2 C1 C3 121.5(2) . . ?
C2 C1 C9 124.3(2) . . ?
C9 C1 C3 114.1(2) . . ?
C1 C2 C15 122.0(2) . . ?
C1 C2 C21 123.8(2) . . ?
C15 C2 C21 114.2(2) . . ?
C4 C3 C1 122.4(2) . . ?
C4 C3 C8 117.3(2) . . ?
C8 C3 C1 120.2(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 Cl1 119.6(2) . . ?
C7 C6 Cl1 120.1(2) . . ?
C7 C6 C5 120.3(2) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 H8 119.0 . . ?
C7 C8 C3 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C1 120.5(2) . . ?
C14 C9 C1 122.7(2) . . ?
C14 C9 C10 116.6(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 Cl2 120.0(2) . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 Cl2 120.1(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.3(2) . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C2 121.2(2) . . ?
C20 C15 C2 121.9(2) . . ?
C20 C15 C16 116.9(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 N1 121.4(3) . . ?
C17 C18 C19 118.1(2) . . ?
C19 C18 N1 120.4(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C2 120.2(2) . . ?
C26 C21 C2 123.3(2) . . ?
C26 C21 C22 116.5(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N2 120.3(4) . . ?
C23 C24 C25 118.4(3) . . ?
C25 C24 N2 121.2(4) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.5(2) . . ?
C25 C26 H26 119.3 . . ?

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
Cl1 C6 C7 C8 -178.77(19) . . . . ?
Cl2 C12 C13 C14 -179.6(2) . . . . ?
N1 C18 C19 C20 -178.5(3) . . . . ?
N2 C24 C25 C26 -176.0(3) . . . . ?
C1 C2 C15 C16 55.6(3) . . . . ?
C1 C2 C15 C20 -127.1(3) . . . . ?
C1 C2 C21 C22 -141.4(3) . . . . ?
C1 C2 C21 C26 39.7(4) . . . . ?
C1 C3 C4 C5 179.1(2) . . . . ?
C1 C3 C8 C7 -178.8(2) . . . . ?
C1 C9 C10 C11 -174.5(2) . . . . ?
C1 C9 C14 C13 173.8(2) . . . . ?
C2 C1 C3 C4 46.1(3) . . . . ?
C2 C1 C3 C8 -137.4(2) . . . . ?
C2 C1 C9 C10 -140.6(3) . . . . ?
C2 C1 C9 C14 44.8(4) . . . . ?
C2 C15 C16 C17 177.3(2) . . . . ?
C2 C15 C20 C19 -179.0(2) . . . . ?
C2 C21 C22 C23 -178.9(3) . . . . ?
C2 C21 C26 C25 178.6(2) . . . . ?
C3 C1 C2 C15 11.4(4) . . . . ?
C3 C1 C2 C21 -170.7(2) . . . . ?
C3 C1 C9 C10 42.2(3) . . . . ?
C3 C1 C9 C14 -132.4(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C3 C8 C7 -2.1(4) . . . . ?
C4 C5 C6 Cl1 179.21(19) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 1.3(4) . . . . ?
C6 C7 C8 C3 0.2(4) . . . . ?
C8 C3 C4 C5 2.5(4) . . . . ?
C9 C1 C2 C15 -165.5(2) . . . . ?
C9 C1 C2 C21 12.4(4) . . . . ?
C9 C1 C3 C4 -136.7(2) . . . . ?
C9 C1 C3 C8 39.9(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C9 C14 C13 -1.0(4) . . . . ?
C10 C11 C12 Cl2 179.0(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C15 C2 C21 C22 36.6(3) . . . . ?
C15 C2 C21 C26 -142.3(2) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C16 C17 C18 N1 176.8(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C18 C19 C20 C15 2.7(4) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C21 C2 C15 C16 -122.5(2) . . . . ?
C21 C2 C15 C20 54.8(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
C22 C23 C24 N2 175.8(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?

_olex2_date_sample_data_collection 2019-12-31
_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 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.879
####################################################################### 
# 
# 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_E-2Cl-2NH2-TPE
_database_code_depnum_ccdc_archive 'CCDC 2042607'
loop_
_audit_author_name
_audit_author_address
'Xin Li'
;Sichuan University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H20 Cl2 N2'
_chemical_formula_sum            'C26 H20 Cl2 N2'
_chemical_formula_weight         431.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o2cl1
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4206(11)
_cell_length_b                   10.5768(7)
_cell_length_c                   26.8575(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.143(6)
_cell_angle_gamma                90
_cell_volume                     4362.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3560
_cell_measurement_theta_min      3.1710
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.2240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20849
_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         26.372
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   16.60   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6544  -99.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.40   84.00   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   57.0000  120.0000 118

#__ type_ start__ end____ width___ exp.time_
  3 omega   27.00   54.30   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419  -99.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   87.40   0.7000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   19.0000   60.0000 142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0363374000
_diffrn_orient_matrix_UB_12      0.0007370000
_diffrn_orient_matrix_UB_13      -0.0181645000
_diffrn_orient_matrix_UB_21      0.0283726000
_diffrn_orient_matrix_UB_22      0.0070347000
_diffrn_orient_matrix_UB_23      -0.0191965000
_diffrn_orient_matrix_UB_31      0.0025955000
_diffrn_orient_matrix_UB_32      -0.0666788000
_diffrn_orient_matrix_UB_33      -0.0022506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2827
_reflns_number_total             8916
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2311
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.873
_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)+(0.0088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N1(H1A,H1B), N3(H3A,H3B), N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C36(H36), C38(H38),
 C39(H39), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C52(H52)
2.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.72914(10) 0.04647(13) 0.15194(5) 0.0823(5) Uani 1 1 d . . . . .
Cl2 Cl 0.33506(10) 0.39753(13) 0.52848(5) 0.0812(5) Uani 1 1 d . . . . .
N1 N 0.1460(3) 0.0478(4) 0.27995(16) 0.0808(15) Uani 1 1 d . . . . .
H1A H 0.1410 -0.0332 0.2810 0.097 Uiso 1 1 d GR . . . .
H1B H 0.1182 0.0812 0.3030 0.097 Uiso 1 1 d GR . . . .
N2 N 0.8878(3) 0.4319(3) 0.37994(14) 0.0641(12) Uani 1 1 d . . . . .
H2A H 0.9219 0.4079 0.4053 0.077 Uiso 1 1 calc R . . . .
H2B H 0.9070 0.4812 0.3579 0.077 Uiso 1 1 calc R . . . .
C1 C 0.6645(4) 0.0864(4) 0.20010(18) 0.0519(13) Uani 1 1 d . . . . .
C2 C 0.5874(4) 0.1470(4) 0.18821(19) 0.0609(15) Uani 1 1 d . . . . .
H2 H 0.5699 0.1683 0.1552 0.073 Uiso 1 1 calc R . . . .
C3 C 0.5358(3) 0.1763(4) 0.22587(18) 0.0557(14) Uani 1 1 d . . . . .
H3 H 0.4827 0.2166 0.2179 0.067 Uiso 1 1 calc R . . . .
C4 C 0.5610(3) 0.1469(4) 0.27547(17) 0.0413(12) Uani 1 1 d . . . . .
C5 C 0.6393(3) 0.0850(4) 0.28567(17) 0.0485(12) Uani 1 1 d . . . . .
H5 H 0.6573 0.0641 0.3186 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6921(3) 0.0529(4) 0.24827(18) 0.0529(13) Uani 1 1 d . . . . .
H6 H 0.7443 0.0101 0.2557 0.064 Uiso 1 1 calc R . . . .
C7 C 0.5051(3) 0.1845(4) 0.31591(17) 0.0420(12) Uani 1 1 d . . . . .
C8 C 0.4117(3) 0.1472(4) 0.30631(16) 0.0432(12) Uani 1 1 d . . . . .
C9 C 0.3861(3) 0.0219(4) 0.30384(17) 0.0548(14) Uani 1 1 d . . . . .
H9 H 0.4280 -0.0414 0.3078 0.066 Uiso 1 1 calc R . . . .
C10 C 0.2997(4) -0.0105(4) 0.29569(17) 0.0572(14) Uani 1 1 d . . . . .
H10 H 0.2842 -0.0955 0.2945 0.069 Uiso 1 1 calc R . . . .
C11 C 0.2350(3) 0.0810(5) 0.28918(17) 0.0530(13) Uani 1 1 d . . . . .
C12 C 0.2605(3) 0.2051(5) 0.29014(17) 0.0558(14) Uani 1 1 d . . . . .
H12 H 0.2189 0.2683 0.2848 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3471(3) 0.2375(4) 0.29895(17) 0.0502(13) Uani 1 1 d . . . . .
H13 H 0.3625 0.3225 0.3000 0.060 Uiso 1 1 calc R . . . .
C14 C 0.5364(3) 0.2521(4) 0.35608(17) 0.0411(12) Uani 1 1 d . . . . .
C15 C 0.4822(3) 0.2846(4) 0.39774(17) 0.0452(12) Uani 1 1 d . . . . .
C16 C 0.4812(3) 0.4079(4) 0.41407(17) 0.0522(13) Uani 1 1 d . . . . .
H16 H 0.5135 0.4682 0.3986 0.063 Uiso 1 1 calc R . . . .
C17 C 0.4335(3) 0.4445(4) 0.45267(19) 0.0557(14) Uani 1 1 d . . . . .
H17 H 0.4316 0.5289 0.4622 0.067 Uiso 1 1 calc R . . . .
C18 C 0.3891(3) 0.3543(5) 0.47660(17) 0.0528(13) Uani 1 1 d . . . . .
C19 C 0.3897(3) 0.2305(5) 0.46218(19) 0.0675(16) Uani 1 1 d . . . . .
H19 H 0.3590 0.1701 0.4787 0.081 Uiso 1 1 calc R . . . .
C20 C 0.4367(3) 0.1960(4) 0.42257(18) 0.0556(14) Uani 1 1 d . . . . .
H20 H 0.4375 0.1118 0.4127 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6270(3) 0.3006(4) 0.36262(17) 0.0456(12) Uani 1 1 d . . . . .
C22 C 0.6585(3) 0.3813(4) 0.32774(17) 0.0549(14) Uani 1 1 d . . . . .
H22 H 0.6220 0.4065 0.3001 0.066 Uiso 1 1 calc R . . . .
C23 C 0.7436(3) 0.4246(4) 0.33361(18) 0.0571(14) Uani 1 1 d . . . . .
H23 H 0.7634 0.4781 0.3096 0.069 Uiso 1 1 calc R . . . .
C24 C 0.7999(4) 0.3901(4) 0.37440(19) 0.0528(14) Uani 1 1 d . . . . .
C25 C 0.7682(3) 0.3115(4) 0.40917(18) 0.0562(14) Uani 1 1 d . . . . .
H25 H 0.8046 0.2860 0.4369 0.067 Uiso 1 1 calc R . . . .
C26 C 0.6829(3) 0.2696(4) 0.40356(18) 0.0546(14) Uani 1 1 d . . . . .
H26 H 0.6626 0.2188 0.4283 0.065 Uiso 1 1 calc R . . . .
Cl3 Cl 0.57157(9) 0.88037(14) 0.39041(6) 0.0961(5) Uani 1 1 d . . . . .
Cl4 Cl 1.39459(9) 0.82483(15) 0.45223(6) 0.1008(6) Uani 1 1 d . . . . .
N3 N 1.0816(3) 0.7069(4) 0.19411(14) 0.0763(14) Uani 1 1 d . . . . .
H3A H 1.0496 0.6508 0.1781 0.092 Uiso 1 1 d GR . . . .
H3B H 1.0788 0.7765 0.1774 0.092 Uiso 1 1 d GR . . . .
N4 N 0.8794(3) 0.7476(4) 0.62136(15) 0.0888(15) Uani 1 1 d . . . . .
H4A H 0.8393 0.6906 0.6203 0.107 Uiso 1 1 d GR . . . .
H4B H 0.9202 0.7270 0.6441 0.107 Uiso 1 1 d GR . . . .
C27 C 0.6824(3) 0.8576(5) 0.3876(2) 0.0542(14) Uani 1 1 d . . . . .
C28 C 0.7408(4) 0.9247(4) 0.41822(19) 0.0602(15) Uani 1 1 d . . . . .
H28 H 0.7214 0.9848 0.4399 0.072 Uiso 1 1 calc R . . . .
C29 C 0.8289(3) 0.9028(4) 0.41693(18) 0.0567(14) Uani 1 1 d . . . . .
H29 H 0.8683 0.9484 0.4382 0.068 Uiso 1 1 calc R . . . .
C30 C 0.8599(3) 0.8144(4) 0.38468(17) 0.0430(12) Uani 1 1 d . . . . .
C31 C 0.7980(3) 0.7529(4) 0.35249(18) 0.0537(14) Uani 1 1 d . . . . .
H31 H 0.8168 0.6963 0.3292 0.064 Uiso 1 1 calc R . . . .
C32 C 0.7101(3) 0.7725(5) 0.35367(19) 0.0630(15) Uani 1 1 d . . . . .
H32 H 0.6702 0.7291 0.3320 0.076 Uiso 1 1 calc R . . . .
C33 C 0.9540(3) 0.7880(4) 0.38537(17) 0.0439(12) Uani 1 1 d . . . . .
C34 C 0.9881(3) 0.7693(4) 0.33547(16) 0.0405(11) Uani 1 1 d . . . . .
C35 C 0.9610(3) 0.8460(4) 0.29452(18) 0.0523(13) Uani 1 1 d . . . . .
H35 H 0.9219 0.9113 0.2987 0.063 Uiso 1 1 calc R . . . .
C36 C 0.9907(3) 0.8273(4) 0.24817(17) 0.0539(14) Uani 1 1 d . . . . .
H36 H 0.9713 0.8796 0.2216 0.065 Uiso 1 1 calc R . . . .
C37 C 1.0495(3) 0.7307(5) 0.24082(19) 0.0542(14) Uani 1 1 d . . . . .
C38 C 1.0763(3) 0.6527(4) 0.28066(17) 0.0520(13) Uani 1 1 d . . . . .
H38 H 1.1155 0.5875 0.2766 0.062 Uiso 1 1 calc R . . . .
C39 C 1.0444(3) 0.6721(4) 0.32655(17) 0.0500(13) Uani 1 1 d . . . . .
H39 H 1.0617 0.6172 0.3526 0.060 Uiso 1 1 calc R . . . .
C40 C 1.0071(3) 0.7760(4) 0.42824(17) 0.0427(12) Uani 1 1 d . . . . .
C41 C 1.1032(3) 0.7807(4) 0.43020(16) 0.0443(12) Uani 1 1 d . . . . .
C42 C 1.1441(3) 0.8838(4) 0.41008(17) 0.0568(14) Uani 1 1 d . . . . .
H42 H 1.1108 0.9442 0.3920 0.068 Uiso 1 1 calc R . . . .
C43 C 1.2333(3) 0.8975(5) 0.41663(19) 0.0629(15) Uani 1 1 d . . . . .
H43 H 1.2597 0.9672 0.4032 0.075 Uiso 1 1 calc R . . . .
C44 C 1.2829(3) 0.8088(5) 0.44288(18) 0.0570(14) Uani 1 1 d . . . . .
C45 C 1.2450(3) 0.7040(5) 0.46132(17) 0.0557(14) Uani 1 1 d . . . . .
H45 H 1.2791 0.6413 0.4775 0.067 Uiso 1 1 calc R . . . .
C46 C 1.1552(3) 0.6923(4) 0.45553(16) 0.0486(13) Uani 1 1 d . . . . .
H46 H 1.1295 0.6225 0.4692 0.058 Uiso 1 1 calc R . . . .
C47 C 0.9733(3) 0.7639(4) 0.47910(17) 0.0410(12) Uani 1 1 d . . . . .
C48 C 0.9045(3) 0.6859(4) 0.48791(18) 0.0536(13) Uani 1 1 d . . . . .
H48 H 0.8780 0.6377 0.4619 0.064 Uiso 1 1 calc R . . . .
C49 C 0.8745(3) 0.6783(4) 0.53476(19) 0.0622(15) Uani 1 1 d . . . . .
H49 H 0.8283 0.6247 0.5399 0.075 Uiso 1 1 calc R . . . .
C50 C 0.9124(4) 0.7492(5) 0.57393(19) 0.0573(14) Uani 1 1 d . . . . .
C51 C 0.9820(3) 0.8276(4) 0.56584(17) 0.0545(14) Uani 1 1 d . . . . .
H51 H 1.0084 0.8764 0.5917 0.065 Uiso 1 1 calc R . . . .
C52 C 1.0114(3) 0.8322(4) 0.51896(17) 0.0492(13) Uani 1 1 d . . . . .
H52 H 1.0589 0.8834 0.5140 0.059 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
Cl1 C1 1.754(5) . ?
Cl2 C18 1.748(4) . ?
N1 H1A 0.8604 . ?
N1 H1B 0.8605 . ?
N1 C11 1.416(5) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C24 1.422(5) . ?
C1 C2 1.364(6) . ?
C1 C6 1.371(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(6) . ?
C4 C5 1.379(6) . ?
C4 C7 1.499(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.493(6) . ?
C7 C14 1.348(5) . ?
C8 C9 1.383(5) . ?
C8 C13 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(6) . ?
C11 C12 1.370(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.495(6) . ?
C14 C21 1.484(6) . ?
C15 C16 1.376(5) . ?
C15 C20 1.378(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(6) . ?
C18 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(6) . ?
C21 C26 1.374(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(6) . ?
C24 C25 1.373(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9300 . ?
Cl3 C27 1.735(4) . ?
Cl4 C44 1.727(5) . ?
N3 H3A 0.8617 . ?
N3 H3B 0.8615 . ?
N3 C37 1.412(5) . ?
N4 H4A 0.8626 . ?
N4 H4B 0.8636 . ?
N4 C50 1.414(5) . ?
C27 C28 1.363(6) . ?
C27 C32 1.375(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(6) . ?
C30 C31 1.391(6) . ?
C30 C33 1.475(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.496(6) . ?
C33 C40 1.358(5) . ?
C34 C35 1.400(5) . ?
C34 C39 1.381(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(6) . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.479(6) . ?
C40 C47 1.511(6) . ?
C41 C42 1.393(5) . ?
C41 C46 1.372(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.366(6) . ?
C44 C45 1.367(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(5) . ?
C47 C52 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(6) . ?
C50 C51 1.389(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.377(5) . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A N1 H1B 109.4 . . ?
C11 N1 H1A 109.3 . . ?
C11 N1 H1B 108.0 . . ?
H2A N2 H2B 120.0 . . ?
C24 N2 H2A 120.0 . . ?
C24 N2 H2B 120.0 . . ?
C2 C1 Cl1 118.8(4) . . ?
C2 C1 C6 122.1(5) . . ?
C6 C1 Cl1 119.0(4) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 120.4(4) . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C7 122.1(4) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.8(5) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C8 C7 C4 114.4(4) . . ?
C14 C7 C4 122.2(4) . . ?
C14 C7 C8 123.3(4) . . ?
C9 C8 C7 121.9(4) . . ?
C13 C8 C7 121.0(4) . . ?
C13 C8 C9 117.2(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(5) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 N1 121.5(5) . . ?
C12 C11 N1 120.9(5) . . ?
C12 C11 C10 117.5(5) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.9(4) . . ?
C12 C13 H13 119.1 . . ?
C7 C14 C15 122.5(4) . . ?
C7 C14 C21 123.0(4) . . ?
C21 C14 C15 114.5(4) . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 C20 118.0(4) . . ?
C20 C15 C14 123.3(4) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 Cl2 119.2(4) . . ?
C19 C18 Cl2 119.5(4) . . ?
C19 C18 C17 121.3(4) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 121.0(4) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C14 121.0(4) . . ?
C26 C21 C14 121.9(4) . . ?
C26 C21 C22 117.1(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 N2 121.7(5) . . ?
C25 C24 N2 120.8(5) . . ?
C25 C24 C23 117.5(5) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 122.2(5) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
H3A N3 H3B 109.1 . . ?
C37 N3 H3A 109.5 . . ?
C37 N3 H3B 107.8 . . ?
H4A N4 H4B 108.8 . . ?
C50 N4 H4A 107.1 . . ?
C50 N4 H4B 110.0 . . ?
C28 C27 Cl3 120.1(4) . . ?
C28 C27 C32 120.9(5) . . ?
C32 C27 Cl3 119.0(4) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(5) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 116.5(5) . . ?
C29 C30 C33 120.9(4) . . ?
C31 C30 C33 122.6(4) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.6(5) . . ?
C32 C31 H31 118.7 . . ?
C27 C32 H32 120.7 . . ?
C31 C32 C27 118.6(5) . . ?
C31 C32 H32 120.7 . . ?
C30 C33 C34 116.0(4) . . ?
C40 C33 C30 123.1(4) . . ?
C40 C33 C34 120.9(4) . . ?
C35 C34 C33 121.6(4) . . ?
C39 C34 C33 122.1(4) . . ?
C39 C34 C35 116.3(4) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 N3 122.8(5) . . ?
C38 C37 N3 118.5(5) . . ?
C38 C37 C36 118.7(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 123.0(4) . . ?
C34 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C33 C40 C41 123.6(4) . . ?
C33 C40 C47 122.9(4) . . ?
C41 C40 C47 113.4(4) . . ?
C42 C41 C40 120.0(4) . . ?
C46 C41 C40 122.3(4) . . ?
C46 C41 C42 117.4(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 Cl4 120.8(4) . . ?
C43 C44 C45 120.4(5) . . ?
C45 C44 Cl4 118.7(4) . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 122.0(5) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C48 C47 C40 122.6(4) . . ?
C52 C47 C40 120.0(4) . . ?
C52 C47 C48 117.4(4) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.1(5) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 N4 121.3(5) . . ?
C49 C50 C51 119.1(5) . . ?
C51 C50 N4 119.6(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.1(5) . . ?
C52 C51 H51 120.4 . . ?
C47 C52 H52 118.7 . . ?
C51 C52 C47 122.6(5) . . ?
C51 C52 H52 118.7 . . ?

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
Cl1 C1 C2 C3 178.7(4) . . . . ?
Cl1 C1 C6 C5 -179.6(3) . . . . ?
Cl2 C18 C19 C20 -176.6(4) . . . . ?
N1 C11 C12 C13 -179.8(5) . . . . ?
N2 C24 C25 C26 -179.3(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C1 C6 C5 -1.3(7) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C2 C3 C4 C7 177.6(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C7 C8 50.6(5) . . . . ?
C3 C4 C7 C14 -126.0(5) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C4 C7 C8 C9 65.0(6) . . . . ?
C4 C7 C8 C13 -114.2(5) . . . . ?
C4 C7 C14 C15 -177.0(4) . . . . ?
C4 C7 C14 C21 3.1(7) . . . . ?
C5 C4 C7 C8 -130.7(5) . . . . ?
C5 C4 C7 C14 52.7(6) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
C7 C4 C5 C6 -178.5(4) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C7 C8 C13 C12 -179.9(4) . . . . ?
C7 C14 C15 C16 -131.2(5) . . . . ?
C7 C14 C15 C20 52.5(7) . . . . ?
C7 C14 C21 C22 58.7(6) . . . . ?
C7 C14 C21 C26 -122.2(5) . . . . ?
C8 C7 C14 C15 6.7(7) . . . . ?
C8 C7 C14 C21 -173.2(4) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C8 C13 C12 0.8(7) . . . . ?
C9 C10 C11 N1 178.9(4) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C11 C12 C13 -2.2(7) . . . . ?
C11 C12 C13 C8 1.1(8) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C14 C7 C8 C9 -118.4(5) . . . . ?
C14 C7 C8 C13 62.3(6) . . . . ?
C14 C15 C16 C17 -179.3(5) . . . . ?
C14 C15 C20 C19 177.8(5) . . . . ?
C14 C21 C22 C23 -178.9(4) . . . . ?
C14 C21 C26 C25 178.0(4) . . . . ?
C15 C14 C21 C22 -121.1(5) . . . . ?
C15 C14 C21 C26 57.9(6) . . . . ?
C15 C16 C17 C18 2.8(8) . . . . ?
C16 C15 C20 C19 1.4(7) . . . . ?
C16 C17 C18 Cl2 175.3(4) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C18 C19 C20 C15 -0.2(8) . . . . ?
C20 C15 C16 C17 -2.7(7) . . . . ?
C21 C14 C15 C16 48.7(6) . . . . ?
C21 C14 C15 C20 -127.7(5) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C21 C26 C25 -2.9(7) . . . . ?
C22 C23 C24 N2 178.4(4) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C21 2.2(7) . . . . ?
C26 C21 C22 C23 2.0(7) . . . . ?
Cl3 C27 C28 C29 177.8(3) . . . . ?
Cl3 C27 C32 C31 -178.5(4) . . . . ?
Cl4 C44 C45 C46 177.8(4) . . . . ?
N3 C37 C38 C39 -178.6(4) . . . . ?
N4 C50 C51 C52 -177.5(4) . . . . ?
C27 C28 C29 C30 0.6(8) . . . . ?
C28 C27 C32 C31 2.3(8) . . . . ?
C28 C29 C30 C31 2.5(7) . . . . ?
C28 C29 C30 C33 -177.2(4) . . . . ?
C29 C30 C31 C32 -3.2(7) . . . . ?
C29 C30 C33 C34 -140.0(4) . . . . ?
C29 C30 C33 C40 42.4(7) . . . . ?
C30 C31 C32 C27 1.0(7) . . . . ?
C30 C33 C34 C35 41.6(6) . . . . ?
C30 C33 C34 C39 -135.1(4) . . . . ?
C30 C33 C40 C41 -164.5(4) . . . . ?
C30 C33 C40 C47 11.9(7) . . . . ?
C31 C30 C33 C34 40.4(6) . . . . ?
C31 C30 C33 C40 -137.2(5) . . . . ?
C32 C27 C28 C29 -3.0(8) . . . . ?
C33 C30 C31 C32 176.4(4) . . . . ?
C33 C34 C35 C36 -178.5(4) . . . . ?
C33 C34 C39 C38 179.6(4) . . . . ?
C33 C40 C41 C42 54.5(6) . . . . ?
C33 C40 C41 C46 -131.8(5) . . . . ?
C33 C40 C47 C48 44.3(7) . . . . ?
C33 C40 C47 C52 -135.8(5) . . . . ?
C34 C33 C40 C41 18.0(7) . . . . ?
C34 C33 C40 C47 -165.5(4) . . . . ?
C34 C35 C36 C37 -0.3(8) . . . . ?
C35 C34 C39 C38 2.7(7) . . . . ?
C35 C36 C37 N3 179.6(4) . . . . ?
C35 C36 C37 C38 1.1(7) . . . . ?
C36 C37 C38 C39 0.0(7) . . . . ?
C37 C38 C39 C34 -2.0(7) . . . . ?
C39 C34 C35 C36 -1.6(7) . . . . ?
C40 C33 C34 C35 -140.8(5) . . . . ?
C40 C33 C34 C39 42.5(6) . . . . ?
C40 C41 C42 C43 172.3(4) . . . . ?
C40 C41 C46 C45 -173.6(4) . . . . ?
C40 C47 C48 C49 -179.2(4) . . . . ?
C40 C47 C52 C51 178.2(4) . . . . ?
C41 C40 C47 C48 -138.9(5) . . . . ?
C41 C40 C47 C52 41.0(6) . . . . ?
C41 C42 C43 C44 0.5(8) . . . . ?
C42 C41 C46 C45 0.2(7) . . . . ?
C42 C43 C44 Cl4 -179.2(4) . . . . ?
C42 C43 C44 C45 2.2(8) . . . . ?
C43 C44 C45 C46 -3.6(7) . . . . ?
C44 C45 C46 C41 2.4(7) . . . . ?
C46 C41 C42 C43 -1.7(7) . . . . ?
C47 C40 C41 C42 -122.2(4) . . . . ?
C47 C40 C41 C46 51.4(6) . . . . ?
C47 C48 C49 C50 0.4(8) . . . . ?
C48 C47 C52 C51 -1.8(7) . . . . ?
C48 C49 C50 N4 176.6(5) . . . . ?
C48 C49 C50 C51 -0.8(8) . . . . ?
C49 C50 C51 C52 -0.1(8) . . . . ?
C50 C51 C52 C47 1.5(7) . . . . ?
C52 C47 C48 C49 0.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Z-2Cl-2NH2-TPE
_database_code_depnum_ccdc_archive 'CCDC 2042606'
loop_
_audit_author_name
_audit_author_address
'Xin Li'
;Sichuan University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H20 Cl2 N2'
_chemical_formula_sum            'C26 H20 Cl2 N2'
_chemical_formula_weight         431.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3cl
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'

_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                   9.5711(3)
_cell_length_b                   19.8121(8)
_cell_length_c                   24.9957(15)
_cell_angle_alpha                107.268(4)
_cell_angle_beta                 100.656(4)
_cell_angle_gamma                91.625(3)
_cell_volume                     4430.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0390
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21250
_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         26.372
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00  -60.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773 -178.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00  -47.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -57.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00    8.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   19.40   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.4773  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   41.80   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648  -77.0000  -90.0000 153

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.70   85.10   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000  150.0000 139

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   34.60   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   57.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   73.00   0.6000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6648   19.0000   60.0000 125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0176126000
_diffrn_orient_matrix_UB_12      -0.0035053000
_diffrn_orient_matrix_UB_13      -0.0295927000
_diffrn_orient_matrix_UB_21      0.0058077000
_diffrn_orient_matrix_UB_22      0.0374742000
_diffrn_orient_matrix_UB_23      0.0065920000
_diffrn_orient_matrix_UB_31      0.0734009000
_diffrn_orient_matrix_UB_32      -0.0003624000
_diffrn_orient_matrix_UB_33      -0.0012833000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12491
_reflns_number_total             21250
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         21250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.128
_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)+(0.0277P)²+14.8256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2021
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6872(10)
 0.3128(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N7(H7A,H7B),
 N8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
  C52(H52), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62), C63(H63),
 C65(H65), C66(H66), C68(H68), C69(H69), C71(H71), C72(H72), C74(H74), C75(H75),
  C77(H77), C78(H78), C82(H82), C83(H83), C85(H85), C86(H86), C88(H88),
 C89(H89), C91(H91), C92(H92), C94(H94), C95(H95), C97(H97), C98(H98),
 C100(H100), C101(H101), C103(H103), C104(H104)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.7029(3) 0.70056(11) 0.49660(12) 0.0818(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1715(2) 0.86503(13) 0.67754(12) 0.0806(8) Uani 1 1 d . . . . .
N1 N 1.2304(6) 1.1707(4) 0.5961(3) 0.067(2) Uani 1 1 d . . . . .
H1A H 1.2256 1.1733 0.5619 0.080 Uiso 1 1 d GR . . . .
H1B H 1.2343 1.2130 0.6194 0.080 Uiso 1 1 d GR . . . .
N2 N 0.5563(8) 1.3409(3) 0.7037(3) 0.073(2) Uani 1 1 d . . . . .
H2A H 0.5195 1.3540 0.6747 0.087 Uiso 1 1 d GR . . . .
H2B H 0.5006 1.3490 0.7278 0.087 Uiso 1 1 d GR . . . .
C1 C 0.7278(7) 1.0153(3) 0.6059(3) 0.0359(16) Uani 1 1 d . . . . .
C2 C 0.6227(6) 1.0444(3) 0.6324(3) 0.0320(15) Uani 1 1 d . . . . .
C3 C 0.7223(7) 0.9372(3) 0.5776(3) 0.0336(16) Uani 1 1 d . . . . .
C4 C 0.8397(7) 0.8997(4) 0.5890(3) 0.0446(19) Uani 1 1 d . . . . .
H4 H 0.9228 0.9242 0.6135 0.054 Uiso 1 1 calc R . . . .
C5 C 0.8353(8) 0.8275(4) 0.5647(3) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.9141 0.8034 0.5732 0.059 Uiso 1 1 calc R . . . .
C6 C 0.7128(8) 0.7912(4) 0.5278(3) 0.0464(19) Uani 1 1 d . . . . .
C7 C 0.5966(8) 0.8270(4) 0.5147(3) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.5145 0.8024 0.4895 0.063 Uiso 1 1 calc R . . . .
C8 C 0.6023(7) 0.8993(4) 0.5392(3) 0.0455(19) Uani 1 1 d . . . . .
H8 H 0.5240 0.9233 0.5297 0.055 Uiso 1 1 calc R . . . .
C9 C 0.5106(7) 1.0004(3) 0.6438(3) 0.0369(17) Uani 1 1 d . . . . .
C10 C 0.5468(7) 0.9501(4) 0.6713(3) 0.0417(18) Uani 1 1 d . . . . .
H10 H 0.6425 0.9442 0.6829 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4432(7) 0.9087(4) 0.6817(3) 0.0442(18) Uani 1 1 d . . . . .
H11 H 0.4687 0.8751 0.7003 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3022(7) 0.9175(4) 0.6645(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.2635(8) 0.9674(4) 0.6377(4) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.1676 0.9735 0.6266 0.078 Uiso 1 1 calc R . . . .
C14 C 0.3672(7) 1.0081(4) 0.6275(4) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.3407 1.0418 0.6092 0.068 Uiso 1 1 calc R . . . .
C15 C 0.8575(7) 1.0569(3) 0.6031(3) 0.0348(16) Uani 1 1 d . . . . .
C16 C 0.8910(7) 1.0554(4) 0.5511(3) 0.0411(17) Uani 1 1 d . . . . .
H16 H 0.8314 1.0280 0.5173 0.049 Uiso 1 1 calc R . . . .
C17 C 1.0100(8) 1.0935(4) 0.5485(4) 0.052(2) Uani 1 1 d . . . . .
H17 H 1.0271 1.0932 0.5130 0.062 Uiso 1 1 calc R . . . .
C18 C 1.1047(7) 1.1322(4) 0.5974(4) 0.046(2) Uani 1 1 d . . . . .
C19 C 1.0739(8) 1.1326(4) 0.6494(4) 0.053(2) Uani 1 1 d . . . . .
H19 H 1.1356 1.1584 0.6832 0.064 Uiso 1 1 calc R . . . .
C20 C 0.9533(7) 1.0953(4) 0.6516(3) 0.0432(18) Uani 1 1 d . . . . .
H20 H 0.9357 1.0960 0.6872 0.052 Uiso 1 1 calc R . . . .
C21 C 0.6085(6) 1.1217(3) 0.6515(3) 0.0319(16) Uani 1 1 d . . . . .
C22 C 0.6345(7) 1.1658(4) 0.6192(3) 0.0402(17) Uani 1 1 d . . . . .
H22 H 0.6659 1.1464 0.5853 0.048 Uiso 1 1 calc R . . . .
C23 C 0.6152(7) 1.2365(4) 0.6358(3) 0.0439(18) Uani 1 1 d . . . . .
H23 H 0.6330 1.2638 0.6129 0.053 Uiso 1 1 calc R . . . .
C24 C 0.5703(7) 1.2681(4) 0.6856(3) 0.0448(19) Uani 1 1 d . . . . .
C25 C 0.5466(7) 1.2258(4) 0.7192(3) 0.0459(19) Uani 1 1 d . . . . .
H25 H 0.5185 1.2458 0.7537 0.055 Uiso 1 1 calc R . . . .
C26 C 0.5643(7) 1.1543(4) 0.7016(3) 0.0432(18) Uani 1 1 d . . . . .
H26 H 0.5457 1.1270 0.7244 0.052 Uiso 1 1 calc R . . . .
Cl3 Cl 0.9843(2) 0.35331(12) 0.16759(11) 0.0714(7) Uani 1 1 d . . . . .
Cl4 Cl 0.2938(3) 0.19685(11) 0.00396(12) 0.0871(9) Uani 1 1 d . . . . .
N3 N 0.7297(7) 0.8355(3) 0.1967(3) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.7350 0.8463 0.1662 0.077 Uiso 1 1 d GR . . . .
H3B H 0.6727 0.8620 0.2146 0.077 Uiso 1 1 d GR . . . .
N4 N -0.1054(6) 0.6658(3) 0.0885(3) 0.0590(19) Uani 1 1 d . . . . .
H4A H -0.1588 0.6486 0.0547 0.071 Uiso 1 1 d GR . . . .
H4B H -0.1553 0.6645 0.1138 0.071 Uiso 1 1 d GR . . . .
C27 C 0.5226(7) 0.5435(3) 0.1312(3) 0.0356(16) Uani 1 1 d . . . . .
C28 C 0.3888(7) 0.5134(3) 0.1062(3) 0.0352(16) Uani 1 1 d . . . . .
C29 C 0.6391(6) 0.4974(3) 0.1408(3) 0.0344(16) Uani 1 1 d . . . . .
C30 C 0.7610(7) 0.4979(4) 0.1181(3) 0.0456(19) Uani 1 1 d . . . . .
H30 H 0.7713 0.5287 0.0971 0.055 Uiso 1 1 calc R . . . .
C31 C 0.8675(7) 0.4538(4) 0.1257(3) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.9482 0.4547 0.1101 0.058 Uiso 1 1 calc R . . . .
C32 C 0.8509(7) 0.4090(4) 0.1566(3) 0.0440(19) Uani 1 1 d . . . . .
C33 C 0.7356(7) 0.4079(4) 0.1818(3) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.7293 0.3787 0.2045 0.059 Uiso 1 1 calc R . . . .
C34 C 0.6296(7) 0.4510(4) 0.1727(3) 0.0451(19) Uani 1 1 d . . . . .
H34 H 0.5491 0.4492 0.1883 0.054 Uiso 1 1 calc R . . . .
C35 C 0.3624(6) 0.4351(3) 0.0792(3) 0.0333(16) Uani 1 1 d . . . . .
C36 C 0.4332(7) 0.3981(4) 0.0382(3) 0.0488(19) Uani 1 1 d . . . . .
H36 H 0.4979 0.4231 0.0260 0.059 Uiso 1 1 calc R . . . .
C37 C 0.4121(8) 0.3255(4) 0.0145(3) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.4624 0.3018 -0.0129 0.060 Uiso 1 1 calc R . . . .
C38 C 0.3153(7) 0.2889(4) 0.0322(3) 0.046(2) Uani 1 1 d . . . . .
C39 C 0.2386(8) 0.3228(4) 0.0699(4) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.1701 0.2974 0.0800 0.070 Uiso 1 1 calc R . . . .
C40 C 0.2612(7) 0.3962(4) 0.0940(3) 0.049(2) Uani 1 1 d . . . . .
H40 H 0.2079 0.4194 0.1204 0.059 Uiso 1 1 calc R . . . .
C41 C 0.5694(6) 0.6212(3) 0.1506(3) 0.0341(16) Uani 1 1 d . . . . .
C42 C 0.6900(7) 0.6486(4) 0.1926(3) 0.0417(18) Uani 1 1 d . . . . .
H42 H 0.7371 0.6194 0.2117 0.050 Uiso 1 1 calc R . . . .
C43 C 0.7417(7) 0.7186(4) 0.2067(3) 0.0455(19) Uani 1 1 d . . . . .
H43 H 0.8234 0.7356 0.2350 0.055 Uiso 1 1 calc R . . . .
C44 C 0.6753(7) 0.7640(4) 0.1799(3) 0.0418(18) Uani 1 1 d . . . . .
C45 C 0.5539(7) 0.7374(4) 0.1384(3) 0.0435(18) Uani 1 1 d . . . . .
H45 H 0.5057 0.7674 0.1205 0.052 Uiso 1 1 calc R . . . .
C46 C 0.5025(7) 0.6673(4) 0.1230(3) 0.0407(18) Uani 1 1 d . . . . .
H46 H 0.4223 0.6503 0.0940 0.049 Uiso 1 1 calc R . . . .
C47 C 0.2586(6) 0.5526(3) 0.1021(3) 0.0333(16) Uani 1 1 d . . . . .
C48 C 0.2118(7) 0.5912(3) 0.1507(3) 0.0382(17) Uani 1 1 d . . . . .
H48 H 0.2633 0.5934 0.1867 0.046 Uiso 1 1 calc R . . . .
C49 C 0.0886(7) 0.6266(4) 0.1462(3) 0.0423(19) Uani 1 1 d . . . . .
H49 H 0.0572 0.6514 0.1790 0.051 Uiso 1 1 calc R . . . .
C50 C 0.0124(7) 0.6250(3) 0.0926(3) 0.0365(17) Uani 1 1 d . . . . .
C51 C 0.0588(7) 0.5872(4) 0.0450(3) 0.0405(17) Uani 1 1 d . . . . .
H51 H 0.0086 0.5859 0.0090 0.049 Uiso 1 1 calc R . . . .
C52 C 0.1793(7) 0.5507(4) 0.0493(3) 0.0416(18) Uani 1 1 d . . . . .
H52 H 0.2076 0.5245 0.0162 0.050 Uiso 1 1 calc R . . . .
Cl5 Cl 0.7994(3) 0.20667(13) 0.50158(12) 0.0832(8) Uani 1 1 d . . . . .
Cl6 Cl 1.3190(2) 0.23170(12) 0.33156(11) 0.0761(7) Uani 1 1 d . . . . .
N5 N 0.3021(6) 0.5985(3) 0.4039(4) 0.066(2) Uani 1 1 d . . . . .
H5A H 0.2378 0.5832 0.3729 0.080 Uiso 1 1 d GR . . . .
H5B H 0.2652 0.5969 0.4326 0.080 Uiso 1 1 d GR . . . .
N6 N 1.0326(10) 0.6920(5) 0.3031(5) 0.073(3) Uani 1 1 d . . . . .
C53 C 0.7826(7) 0.4364(4) 0.3897(3) 0.0409(18) Uani 1 1 d . . . . .
C54 C 0.8885(7) 0.4481(4) 0.3645(3) 0.0388(17) Uani 1 1 d . . . . .
C55 C 0.7854(7) 0.3799(4) 0.4178(3) 0.0398(17) Uani 1 1 d . . . . .
C56 C 0.6693(8) 0.3295(4) 0.4055(4) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.5880 0.3321 0.3795 0.063 Uiso 1 1 calc R . . . .
C57 C 0.6713(8) 0.2762(4) 0.4306(4) 0.054(2) Uani 1 1 d . . . . .
H57 H 0.5940 0.2423 0.4211 0.065 Uiso 1 1 calc R . . . .
C58 C 0.7901(8) 0.2745(4) 0.4700(3) 0.049(2) Uani 1 1 d . . . . .
C59 C 0.9031(8) 0.3237(4) 0.4856(3) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.9814 0.3220 0.5132 0.063 Uiso 1 1 calc R . . . .
C60 C 0.9006(8) 0.3764(4) 0.4598(3) 0.053(2) Uani 1 1 d . . . . .
H60 H 0.9778 0.4106 0.4708 0.063 Uiso 1 1 calc R . . . .
C61 C 0.9975(7) 0.3951(4) 0.3544(3) 0.0412(18) Uani 1 1 d . . . . .
C62 C 0.9568(7) 0.3249(4) 0.3233(3) 0.048(2) Uani 1 1 d . . . . .
H62 H 0.8609 0.3111 0.3071 0.057 Uiso 1 1 calc R . . . .
C63 C 1.0547(8) 0.2746(4) 0.3154(3) 0.053(2) Uani 1 1 d . . . . .
H63 H 1.0253 0.2277 0.2939 0.063 Uiso 1 1 calc R . . . .
C64 C 1.1960(8) 0.2951(4) 0.3399(4) 0.053(2) Uani 1 1 d . . . . .
C65 C 1.2408(8) 0.3649(4) 0.3703(4) 0.057(2) Uani 1 1 d . . . . .
H65 H 1.3370 0.3786 0.3861 0.069 Uiso 1 1 calc R . . . .
C66 C 1.1419(7) 0.4139(4) 0.3769(3) 0.050(2) Uani 1 1 d . . . . .
H66 H 1.1725 0.4612 0.3971 0.060 Uiso 1 1 calc R . . . .
C67 C 0.6544(7) 0.4774(4) 0.3929(3) 0.0366(17) Uani 1 1 d . . . . .
C68 C 0.6207(7) 0.5116(4) 0.4453(3) 0.0429(18) Uani 1 1 d . . . . .
H68 H 0.6779 0.5082 0.4786 0.051 Uiso 1 1 calc R . . . .
C69 C 0.5036(8) 0.5506(3) 0.4488(3) 0.0452(19) Uani 1 1 d . . . . .
H69 H 0.4848 0.5742 0.4845 0.054 Uiso 1 1 calc R . . . .
C70 C 0.4143(7) 0.5552(4) 0.4003(4) 0.046(2) Uani 1 1 d . . . . .
C71 C 0.4438(8) 0.5180(4) 0.3468(4) 0.052(2) Uani 1 1 d . . . . .
H71 H 0.3830 0.5184 0.3133 0.062 Uiso 1 1 calc R . . . .
C72 C 0.5626(8) 0.4811(4) 0.3443(4) 0.049(2) Uani 1 1 d . . . . .
H72 H 0.5823 0.4578 0.3087 0.059 Uiso 1 1 calc R . . . .
C73 C 0.9126(7) 0.5107(3) 0.3456(3) 0.0375(17) Uani 1 1 d . . . . .
C74 C 0.8774(8) 0.5784(4) 0.3736(3) 0.050(2) Uani 1 1 d . . . . .
H74 H 0.8272 0.5839 0.4028 0.060 Uiso 1 1 calc R . . . .
C75 C 0.9150(8) 0.6370(4) 0.3590(4) 0.054(2) Uani 1 1 d . . . . .
H75 H 0.8884 0.6809 0.3783 0.065 Uiso 1 1 calc R . . . .
C76 C 0.9900(8) 0.6327(4) 0.3170(3) 0.048(2) Uani 1 1 d . . . . .
C77 C 1.0224(8) 0.5661(4) 0.2866(3) 0.051(2) Uani 1 1 d . . . . .
H77 H 1.0687 0.5612 0.2563 0.061 Uiso 1 1 calc R . . . .
C78 C 0.9855(7) 0.5067(4) 0.3016(3) 0.049(2) Uani 1 1 d . . . . .
H78 H 1.0105 0.4627 0.2815 0.059 Uiso 1 1 calc R . . . .
Cl7 Cl 1.5091(3) 0.26459(15) 0.19315(18) 0.1361(14) Uani 1 1 d . . . . .
Cl8 Cl 0.7803(3) 0.28991(13) -0.00777(12) 0.0802(8) Uani 1 1 d . . . . .
N7 N 1.1177(7) -0.1911(3) 0.2001(3) 0.068(2) Uani 1 1 d . . . . .
H7A H 1.0819 -0.1885 0.2299 0.082 Uiso 1 1 d GR . . . .
H7B H 1.0784 -0.2281 0.1726 0.082 Uiso 1 1 d GR . . . .
N8 N 0.3764(7) -0.1009(3) 0.1159(4) 0.073(2) Uani 1 1 d . . . . .
H8A H 0.3413 -0.0815 0.1461 0.087 Uiso 1 1 d GR . . . .
H8B H 0.3099 -0.1049 0.0861 0.087 Uiso 1 1 d GR . . . .
C79 C 0.9973(7) 0.0554(3) 0.1341(3) 0.0373(17) Uani 1 1 d . . . . .
C80 C 0.8648(7) 0.0661(3) 0.1085(3) 0.0371(17) Uani 1 1 d . . . . .
C81 C 1.1227(7) 0.1081(3) 0.1452(3) 0.0384(17) Uani 1 1 d . . . . .
C82 C 1.2528(8) 0.0867(4) 0.1343(4) 0.063(3) Uani 1 1 d . . . . .
H82 H 1.2605 0.0389 0.1166 0.075 Uiso 1 1 calc R . . . .
C83 C 1.3722(9) 0.1342(5) 0.1488(5) 0.082(3) Uani 1 1 d . . . . .
H83 H 1.4594 0.1188 0.1411 0.099 Uiso 1 1 calc R . . . .
C84 C 1.3598(8) 0.2044(5) 0.1747(4) 0.066(3) Uani 1 1 d . . . . .
C85 C 1.2328(8) 0.2277(4) 0.1864(4) 0.056(2) Uani 1 1 d . . . . .
H85 H 1.2261 0.2756 0.2041 0.067 Uiso 1 1 calc R . . . .
C86 C 1.1147(7) 0.1797(4) 0.1716(3) 0.0445(19) Uani 1 1 d . . . . .
H86 H 1.0279 0.1957 0.1794 0.053 Uiso 1 1 calc R . . . .
C87 C 0.8399(7) 0.1203(4) 0.0791(3) 0.0368(17) Uani 1 1 d . . . . .
C88 C 0.7350(7) 0.1665(4) 0.0888(3) 0.0430(18) Uani 1 1 d . . . . .
H88 H 0.6764 0.1621 0.1137 0.052 Uiso 1 1 calc R . . . .
C89 C 0.7150(7) 0.2187(4) 0.0627(3) 0.047(2) Uani 1 1 d . . . . .
H89 H 0.6447 0.2497 0.0702 0.056 Uiso 1 1 calc R . . . .
C90 C 0.8001(8) 0.2242(4) 0.0256(3) 0.048(2) Uani 1 1 d . . . . .
C91 C 0.9016(8) 0.1781(4) 0.0138(3) 0.054(2) Uani 1 1 d . . . . .
H91 H 0.9576 0.1818 -0.0121 0.065 Uiso 1 1 calc R . . . .
C92 C 0.9210(8) 0.1264(4) 0.0399(3) 0.053(2) Uani 1 1 d . . . . .
H92 H 0.9896 0.0948 0.0312 0.064 Uiso 1 1 calc R . . . .
C93 C 1.0284(7) -0.0080(4) 0.1519(3) 0.0377(17) Uani 1 1 d . . . . .
C94 C 1.1173(7) -0.0036(4) 0.2037(3) 0.0440(18) Uani 1 1 d . . . . .
H94 H 1.1574 0.0406 0.2281 0.053 Uiso 1 1 calc R . . . .
C95 C 1.1474(7) -0.0637(4) 0.2196(3) 0.0452(19) Uani 1 1 d . . . . .
H95 H 1.2071 -0.0593 0.2545 0.054 Uiso 1 1 calc R . . . .
C96 C 1.0892(7) -0.1302(4) 0.1840(3) 0.0406(18) Uani 1 1 d . . . . .
C97 C 1.0031(7) -0.1349(4) 0.1317(3) 0.0444(19) Uani 1 1 d . . . . .
H97 H 0.9659 -0.1792 0.1065 0.053 Uiso 1 1 calc R . . . .
C98 C 0.9723(7) -0.0751(4) 0.1167(3) 0.0408(17) Uani 1 1 d . . . . .
H98 H 0.9120 -0.0796 0.0818 0.049 Uiso 1 1 calc R . . . .
C99 C 0.7350(7) 0.0239(4) 0.1094(3) 0.0378(17) Uani 1 1 d . . . . .
C100 C 0.7070(7) 0.0201(4) 0.1613(3) 0.0456(19) Uani 1 1 d . . . . .
H100 H 0.7699 0.0446 0.1952 0.055 Uiso 1 1 calc R . . . .
C101 C 0.5862(8) -0.0199(4) 0.1636(4) 0.051(2) Uani 1 1 d . . . . .
H101 H 0.5697 -0.0214 0.1988 0.062 Uiso 1 1 calc R . . . .
C102 C 0.4917(7) -0.0568(4) 0.1140(4) 0.049(2) Uani 1 1 d . . . . .
C103 C 0.5194(8) -0.0529(4) 0.0620(4) 0.052(2) Uani 1 1 d . . . . .
H103 H 0.4583 -0.0779 0.0278 0.062 Uiso 1 1 calc R . . . .
C104 C 0.6370(7) -0.0121(4) 0.0616(3) 0.0430(18) Uani 1 1 d . . . . .
H104 H 0.6508 -0.0088 0.0265 0.052 Uiso 1 1 calc R . . . .
H6A H 1.029(9) 0.729(4) 0.332(4) 0.07(4) Uiso 1 1 d . . . . .
H6B H 1.093(8) 0.689(4) 0.282(4) 0.06(3) Uiso 1 1 d . . . . .


_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
Cl1 C6 1.725(7) . ?
Cl2 C12 1.740(7) . ?
N1 C18 1.417(8) . ?
N2 C24 1.396(9) . ?
C1 C2 1.354(8) . ?
C1 C3 1.493(9) . ?
C1 C15 1.494(8) . ?
C2 C9 1.483(9) . ?
C2 C21 1.481(9) . ?
C3 C4 1.396(9) . ?
C3 C8 1.386(9) . ?
C4 C5 1.373(9) . ?
C5 C6 1.379(10) . ?
C6 C7 1.376(10) . ?
C7 C8 1.375(10) . ?
C9 C10 1.387(9) . ?
C9 C14 1.384(9) . ?
C10 C11 1.379(9) . ?
C11 C12 1.370(9) . ?
C12 C13 1.375(10) . ?
C13 C14 1.367(10) . ?
C15 C16 1.388(9) . ?
C15 C20 1.375(9) . ?
C16 C17 1.371(9) . ?
C17 C18 1.377(10) . ?
C18 C19 1.384(10) . ?
C19 C20 1.372(9) . ?
C21 C22 1.400(9) . ?
C21 C26 1.375(9) . ?
C22 C23 1.366(9) . ?
C23 C24 1.370(10) . ?
C24 C25 1.391(9) . ?
C25 C26 1.378(9) . ?
Cl3 C32 1.748(7) . ?
Cl4 C38 1.740(7) . ?
N3 C44 1.405(8) . ?
N4 C50 1.412(8) . ?
C27 C28 1.350(8) . ?
C27 C29 1.491(8) . ?
C27 C41 1.498(9) . ?
C28 C35 1.490(9) . ?
C28 C47 1.491(8) . ?
C29 C30 1.390(9) . ?
C29 C34 1.395(9) . ?
C30 C31 1.384(9) . ?
C31 C32 1.361(9) . ?
C32 C33 1.371(9) . ?
C33 C34 1.375(9) . ?
C35 C36 1.374(9) . ?
C35 C40 1.388(9) . ?
C36 C37 1.376(9) . ?
C37 C38 1.372(10) . ?
C38 C39 1.337(10) . ?
C39 C40 1.392(10) . ?
C41 C42 1.382(9) . ?
C41 C46 1.400(9) . ?
C42 C43 1.378(9) . ?
C43 C44 1.376(9) . ?
C44 C45 1.377(10) . ?
C45 C46 1.377(9) . ?
C47 C48 1.390(9) . ?
C47 C52 1.384(9) . ?
C48 C49 1.392(9) . ?
C49 C50 1.394(9) . ?
C50 C51 1.364(9) . ?
C51 C52 1.382(9) . ?
Cl5 C58 1.745(7) . ?
Cl6 C64 1.739(7) . ?
N5 C70 1.393(8) . ?
N6 C76 1.392(10) . ?
C53 C54 1.338(9) . ?
C53 C55 1.484(9) . ?
C53 C67 1.492(9) . ?
C54 C61 1.502(9) . ?
C54 C73 1.478(9) . ?
C55 C56 1.399(9) . ?
C55 C60 1.394(9) . ?
C56 C57 1.379(9) . ?
C57 C58 1.368(10) . ?
C58 C59 1.354(10) . ?
C59 C60 1.379(10) . ?
C61 C62 1.380(10) . ?
C61 C66 1.388(9) . ?
C62 C63 1.384(9) . ?
C63 C64 1.372(10) . ?
C64 C65 1.377(11) . ?
C65 C66 1.372(10) . ?
C67 C68 1.385(9) . ?
C67 C72 1.384(10) . ?
C68 C69 1.381(9) . ?
C69 C70 1.376(10) . ?
C70 C71 1.407(10) . ?
C71 C72 1.369(9) . ?
C73 C74 1.399(9) . ?
C73 C78 1.393(9) . ?
C74 C75 1.373(10) . ?
C75 C76 1.359(10) . ?
C76 C77 1.390(10) . ?
C77 C78 1.392(9) . ?
Cl7 C84 1.735(8) . ?
Cl8 C90 1.740(7) . ?
N7 C96 1.400(8) . ?
N8 C102 1.404(9) . ?
C79 C80 1.364(8) . ?
C79 C81 1.497(9) . ?
C79 C93 1.471(8) . ?
C80 C87 1.473(9) . ?
C80 C99 1.485(9) . ?
C81 C82 1.376(9) . ?
C81 C86 1.388(9) . ?
C82 C83 1.381(10) . ?
C83 C84 1.368(11) . ?
C84 C85 1.363(10) . ?
C85 C86 1.377(9) . ?
C87 C88 1.383(9) . ?
C87 C92 1.388(9) . ?
C88 C89 1.378(9) . ?
C89 C90 1.368(10) . ?
C90 C91 1.365(10) . ?
C91 C92 1.368(9) . ?
C93 C94 1.389(9) . ?
C93 C98 1.385(9) . ?
C94 C95 1.384(9) . ?
C95 C96 1.385(9) . ?
C96 C97 1.386(9) . ?
C97 C98 1.369(9) . ?
C99 C100 1.394(9) . ?
C99 C104 1.364(9) . ?
C100 C101 1.403(9) . ?
C101 C102 1.379(10) . ?
C102 C103 1.396(11) . ?
C103 C104 1.371(9) . ?

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
C2 C1 C3 121.2(6) . . ?
C2 C1 C15 124.0(6) . . ?
C3 C1 C15 114.7(6) . . ?
C1 C2 C9 122.1(6) . . ?
C1 C2 C21 123.3(6) . . ?
C21 C2 C9 114.6(5) . . ?
C4 C3 C1 120.6(6) . . ?
C8 C3 C1 121.9(6) . . ?
C8 C3 C4 117.5(6) . . ?
C5 C4 C3 121.6(7) . . ?
C4 C5 C6 119.4(7) . . ?
C5 C6 Cl1 120.8(6) . . ?
C7 C6 Cl1 118.8(6) . . ?
C7 C6 C5 120.4(7) . . ?
C8 C7 C6 119.7(7) . . ?
C7 C8 C3 121.4(7) . . ?
C10 C9 C2 120.7(6) . . ?
C14 C9 C2 121.3(6) . . ?
C14 C9 C10 118.0(6) . . ?
C11 C10 C9 121.1(6) . . ?
C12 C11 C10 119.3(7) . . ?
C11 C12 Cl2 119.3(6) . . ?
C11 C12 C13 120.8(7) . . ?
C13 C12 Cl2 119.9(6) . . ?
C14 C13 C12 119.4(7) . . ?
C13 C14 C9 121.5(7) . . ?
C16 C15 C1 121.3(6) . . ?
C20 C15 C1 121.9(6) . . ?
C20 C15 C16 116.7(6) . . ?
C17 C16 C15 121.3(7) . . ?
C16 C17 C18 121.4(7) . . ?
C17 C18 N1 122.7(8) . . ?
C17 C18 C19 117.6(7) . . ?
C19 C18 N1 119.7(8) . . ?
C20 C19 C18 120.6(7) . . ?
C19 C20 C15 122.2(7) . . ?
C22 C21 C2 122.5(6) . . ?
C26 C21 C2 121.8(6) . . ?
C26 C21 C22 115.7(6) . . ?
C23 C22 C21 122.2(7) . . ?
C22 C23 C24 121.3(7) . . ?
C23 C24 N2 121.3(7) . . ?
C23 C24 C25 117.6(6) . . ?
C25 C24 N2 121.0(7) . . ?
C26 C25 C24 120.5(7) . . ?
C21 C26 C25 122.6(7) . . ?
C28 C27 C29 119.5(6) . . ?
C28 C27 C41 126.1(6) . . ?
C29 C27 C41 114.4(5) . . ?
C27 C28 C35 120.2(6) . . ?
C27 C28 C47 125.3(6) . . ?
C35 C28 C47 114.5(5) . . ?
C30 C29 C27 121.9(6) . . ?
C30 C29 C34 116.9(6) . . ?
C34 C29 C27 121.2(6) . . ?
C31 C30 C29 122.0(7) . . ?
C32 C31 C30 118.3(6) . . ?
C31 C32 Cl3 119.4(6) . . ?
C31 C32 C33 122.4(6) . . ?
C33 C32 Cl3 118.2(6) . . ?
C32 C33 C34 118.4(7) . . ?
C33 C34 C29 122.0(7) . . ?
C36 C35 C28 122.4(6) . . ?
C36 C35 C40 116.8(6) . . ?
C40 C35 C28 120.7(6) . . ?
C35 C36 C37 122.5(7) . . ?
C38 C37 C36 118.6(7) . . ?
C37 C38 Cl4 118.3(6) . . ?
C39 C38 Cl4 120.5(6) . . ?
C39 C38 C37 121.2(7) . . ?
C38 C39 C40 119.9(7) . . ?
C35 C40 C39 120.9(7) . . ?
C42 C41 C27 120.7(6) . . ?
C42 C41 C46 117.3(6) . . ?
C46 C41 C27 121.6(6) . . ?
C43 C42 C41 121.0(7) . . ?
C44 C43 C42 121.6(7) . . ?
C43 C44 N3 119.6(7) . . ?
C43 C44 C45 117.8(7) . . ?
C45 C44 N3 122.6(7) . . ?
C44 C45 C46 121.3(7) . . ?
C45 C46 C41 120.9(7) . . ?
C48 C47 C28 121.3(6) . . ?
C52 C47 C28 120.7(6) . . ?
C52 C47 C48 118.0(6) . . ?
C47 C48 C49 120.7(7) . . ?
C48 C49 C50 120.2(7) . . ?
C49 C50 N4 119.8(7) . . ?
C51 C50 N4 121.2(7) . . ?
C51 C50 C49 118.9(6) . . ?
C50 C51 C52 121.1(7) . . ?
C51 C52 C47 121.2(7) . . ?
C54 C53 C55 121.2(6) . . ?
C54 C53 C67 124.5(6) . . ?
C55 C53 C67 114.3(6) . . ?
C53 C54 C61 119.3(6) . . ?
C53 C54 C73 126.0(6) . . ?
C73 C54 C61 114.7(6) . . ?
C56 C55 C53 121.6(6) . . ?
C60 C55 C53 122.0(6) . . ?
C60 C55 C56 116.3(6) . . ?
C57 C56 C55 122.3(7) . . ?
C58 C57 C56 118.1(7) . . ?
C57 C58 Cl5 119.8(6) . . ?
C59 C58 Cl5 117.9(6) . . ?
C59 C58 C57 122.3(7) . . ?
C58 C59 C60 119.1(7) . . ?
C59 C60 C55 121.8(7) . . ?
C62 C61 C54 120.9(6) . . ?
C62 C61 C66 117.3(7) . . ?
C66 C61 C54 121.7(6) . . ?
C61 C62 C63 121.9(7) . . ?
C64 C63 C62 118.9(7) . . ?
C63 C64 Cl6 119.1(6) . . ?
C63 C64 C65 120.8(7) . . ?
C65 C64 Cl6 120.1(6) . . ?
C66 C65 C64 119.2(7) . . ?
C65 C66 C61 121.8(7) . . ?
C68 C67 C53 120.6(7) . . ?
C72 C67 C53 121.9(7) . . ?
C72 C67 C68 117.5(6) . . ?
C69 C68 C67 121.1(7) . . ?
C70 C69 C68 121.1(7) . . ?
N5 C70 C71 120.6(8) . . ?
C69 C70 N5 121.1(8) . . ?
C69 C70 C71 118.3(7) . . ?
C72 C71 C70 119.6(8) . . ?
C71 C72 C67 122.3(8) . . ?
C74 C73 C54 123.2(7) . . ?
C78 C73 C54 120.9(6) . . ?
C78 C73 C74 115.6(6) . . ?
C75 C74 C73 121.8(7) . . ?
C76 C75 C74 122.0(7) . . ?
C75 C76 N6 122.4(9) . . ?
C75 C76 C77 118.2(7) . . ?
C77 C76 N6 119.4(9) . . ?
C76 C77 C78 120.0(7) . . ?
C77 C78 C73 122.3(7) . . ?
C80 C79 C81 121.3(6) . . ?
C80 C79 C93 123.3(6) . . ?
C93 C79 C81 115.4(5) . . ?
C79 C80 C87 122.9(6) . . ?
C79 C80 C99 121.5(6) . . ?
C87 C80 C99 115.6(6) . . ?
C82 C81 C79 121.3(6) . . ?
C82 C81 C86 117.6(7) . . ?
C86 C81 C79 120.8(6) . . ?
C81 C82 C83 121.8(7) . . ?
C84 C83 C82 118.7(7) . . ?
C83 C84 Cl7 119.1(6) . . ?
C85 C84 Cl7 119.6(7) . . ?
C85 C84 C83 121.3(7) . . ?
C84 C85 C86 119.4(7) . . ?
C85 C86 C81 121.2(7) . . ?
C88 C87 C80 121.9(6) . . ?
C88 C87 C92 117.5(6) . . ?
C92 C87 C80 120.7(6) . . ?
C89 C88 C87 121.8(7) . . ?
C90 C89 C88 118.9(7) . . ?
C89 C90 Cl8 120.6(6) . . ?
C91 C90 Cl8 118.7(6) . . ?
C91 C90 C89 120.8(7) . . ?
C90 C91 C92 120.1(7) . . ?
C91 C92 C87 121.0(7) . . ?
C94 C93 C79 121.8(6) . . ?
C98 C93 C79 121.0(6) . . ?
C98 C93 C94 117.1(6) . . ?
C95 C94 C93 121.4(7) . . ?
C94 C95 C96 120.6(7) . . ?
C95 C96 N7 120.9(7) . . ?
C95 C96 C97 118.2(6) . . ?
C97 C96 N7 120.9(7) . . ?
C98 C97 C96 120.7(7) . . ?
C97 C98 C93 121.9(7) . . ?
C100 C99 C80 120.1(7) . . ?
C104 C99 C80 123.7(7) . . ?
C104 C99 C100 116.2(7) . . ?
C99 C100 C101 121.5(7) . . ?
C102 C101 C100 120.3(8) . . ?
C101 C102 N8 120.3(8) . . ?
C101 C102 C103 118.3(7) . . ?
C103 C102 N8 121.3(8) . . ?
C104 C103 C102 119.8(7) . . ?
C99 C104 C103 123.9(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
Cl1 C6 C7 C8 180.0(6) . . . . ?
Cl2 C12 C13 C14 -179.8(7) . . . . ?
N1 C18 C19 C20 -179.5(7) . . . . ?
N2 C24 C25 C26 -178.3(7) . . . . ?
C1 C2 C9 C10 51.8(10) . . . . ?
C1 C2 C9 C14 -128.2(8) . . . . ?
C1 C2 C21 C22 39.2(10) . . . . ?
C1 C2 C21 C26 -143.0(7) . . . . ?
C1 C3 C4 C5 178.0(7) . . . . ?
C1 C3 C8 C7 -177.9(7) . . . . ?
C1 C15 C16 C17 -180.0(6) . . . . ?
C1 C15 C20 C19 178.9(7) . . . . ?
C2 C1 C3 C4 -130.1(7) . . . . ?
C2 C1 C3 C8 50.3(10) . . . . ?
C2 C1 C15 C16 -122.4(7) . . . . ?
C2 C1 C15 C20 61.1(10) . . . . ?
C2 C9 C10 C11 -179.6(7) . . . . ?
C2 C9 C14 C13 179.7(8) . . . . ?
C2 C21 C22 C23 177.1(6) . . . . ?
C2 C21 C26 C25 -178.1(6) . . . . ?
C3 C1 C2 C9 10.8(10) . . . . ?
C3 C1 C2 C21 -168.2(6) . . . . ?
C3 C1 C15 C16 58.6(8) . . . . ?
C3 C1 C15 C20 -117.8(7) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C4 C3 C8 C7 2.5(11) . . . . ?
C4 C5 C6 Cl1 -179.9(6) . . . . ?
C4 C5 C6 C7 0.7(12) . . . . ?
C5 C6 C7 C8 -0.6(12) . . . . ?
C6 C7 C8 C3 -1.1(12) . . . . ?
C8 C3 C4 C5 -2.4(11) . . . . ?
C9 C2 C21 C22 -139.9(6) . . . . ?
C9 C2 C21 C26 38.0(9) . . . . ?
C9 C10 C11 C12 0.1(11) . . . . ?
C10 C9 C14 C13 -0.3(12) . . . . ?
C10 C11 C12 Cl2 179.9(6) . . . . ?
C10 C11 C12 C13 -0.7(12) . . . . ?
C11 C12 C13 C14 0.8(13) . . . . ?
C12 C13 C14 C9 -0.3(14) . . . . ?
C14 C9 C10 C11 0.4(11) . . . . ?
C15 C1 C2 C9 -168.0(6) . . . . ?
C15 C1 C2 C21 13.0(11) . . . . ?
C15 C1 C3 C4 48.8(9) . . . . ?
C15 C1 C3 C8 -130.7(7) . . . . ?
C15 C16 C17 C18 3.1(11) . . . . ?
C16 C15 C20 C19 2.2(10) . . . . ?
C16 C17 C18 N1 178.4(6) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C18 C19 C20 C15 -0.8(12) . . . . ?
C20 C15 C16 C17 -3.3(10) . . . . ?
C21 C2 C9 C10 -129.1(7) . . . . ?
C21 C2 C9 C14 50.9(9) . . . . ?
C21 C22 C23 C24 0.6(11) . . . . ?
C22 C21 C26 C25 -0.1(10) . . . . ?
C22 C23 C24 N2 177.3(7) . . . . ?
C22 C23 C24 C25 0.8(11) . . . . ?
C23 C24 C25 C26 -1.7(11) . . . . ?
C24 C25 C26 C21 1.4(11) . . . . ?
C26 C21 C22 C23 -0.9(10) . . . . ?
Cl3 C32 C33 C34 -179.3(6) . . . . ?
Cl4 C38 C39 C40 177.2(6) . . . . ?
N3 C44 C45 C46 -179.5(6) . . . . ?
N4 C50 C51 C52 176.1(6) . . . . ?
C27 C28 C35 C36 -54.3(10) . . . . ?
C27 C28 C35 C40 127.1(7) . . . . ?
C27 C28 C47 C48 -63.1(9) . . . . ?
C27 C28 C47 C52 117.8(8) . . . . ?
C27 C29 C30 C31 -178.2(7) . . . . ?
C27 C29 C34 C33 179.6(7) . . . . ?
C27 C41 C42 C43 173.6(6) . . . . ?
C27 C41 C46 C45 -174.8(6) . . . . ?
C28 C27 C29 C30 122.0(8) . . . . ?
C28 C27 C29 C34 -57.2(10) . . . . ?
C28 C27 C41 C42 156.5(7) . . . . ?
C28 C27 C41 C46 -30.3(11) . . . . ?
C28 C35 C36 C37 178.0(6) . . . . ?
C28 C35 C40 C39 -178.5(7) . . . . ?
C28 C47 C48 C49 -178.9(6) . . . . ?
C28 C47 C52 C51 -179.7(6) . . . . ?
C29 C27 C28 C35 -10.8(10) . . . . ?
C29 C27 C28 C47 170.0(6) . . . . ?
C29 C27 C41 C42 -24.2(9) . . . . ?
C29 C27 C41 C46 149.0(6) . . . . ?
C29 C30 C31 C32 -0.1(12) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
C30 C31 C32 Cl3 -179.3(6) . . . . ?
C30 C31 C32 C33 -2.3(12) . . . . ?
C31 C32 C33 C34 3.6(12) . . . . ?
C32 C33 C34 C29 -2.7(11) . . . . ?
C34 C29 C30 C31 1.0(11) . . . . ?
C35 C28 C47 C48 117.6(7) . . . . ?
C35 C28 C47 C52 -61.5(8) . . . . ?
C35 C36 C37 C38 0.8(11) . . . . ?
C36 C35 C40 C39 2.8(11) . . . . ?
C36 C37 C38 Cl4 -177.7(6) . . . . ?
C36 C37 C38 C39 2.6(12) . . . . ?
C37 C38 C39 C40 -3.1(12) . . . . ?
C38 C39 C40 C35 0.3(12) . . . . ?
C40 C35 C36 C37 -3.4(11) . . . . ?
C41 C27 C28 C35 168.4(6) . . . . ?
C41 C27 C28 C47 -10.8(11) . . . . ?
C41 C27 C29 C30 -57.4(9) . . . . ?
C41 C27 C29 C34 123.4(7) . . . . ?
C41 C42 C43 C44 0.3(11) . . . . ?
C42 C41 C46 C45 -1.4(10) . . . . ?
C42 C43 C44 N3 178.3(7) . . . . ?
C42 C43 C44 C45 0.5(10) . . . . ?
C43 C44 C45 C46 -1.8(11) . . . . ?
C44 C45 C46 C41 2.3(11) . . . . ?
C46 C41 C42 C43 0.1(10) . . . . ?
C47 C28 C35 C36 125.0(7) . . . . ?
C47 C28 C35 C40 -53.6(9) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C48 C47 C52 C51 1.3(10) . . . . ?
C48 C49 C50 N4 -174.7(6) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C49 C50 C51 C52 0.0(10) . . . . ?
C50 C51 C52 C47 -1.4(10) . . . . ?
C52 C47 C48 C49 0.1(10) . . . . ?
Cl5 C58 C59 C60 177.8(6) . . . . ?
Cl6 C64 C65 C66 -179.3(6) . . . . ?
N5 C70 C71 C72 173.8(6) . . . . ?
N6 C76 C77 C78 177.4(7) . . . . ?
C53 C54 C61 C62 56.9(10) . . . . ?
C53 C54 C61 C66 -121.7(8) . . . . ?
C53 C54 C73 C74 32.0(11) . . . . ?
C53 C54 C73 C78 -154.4(7) . . . . ?
C53 C55 C56 C57 179.1(7) . . . . ?
C53 C55 C60 C59 -179.7(7) . . . . ?
C53 C67 C68 C69 179.0(6) . . . . ?
C53 C67 C72 C71 179.2(6) . . . . ?
C54 C53 C55 C56 -129.1(8) . . . . ?
C54 C53 C55 C60 54.3(11) . . . . ?
C54 C53 C67 C68 -123.5(8) . . . . ?
C54 C53 C67 C72 58.6(10) . . . . ?
C54 C61 C62 C63 -177.4(7) . . . . ?
C54 C61 C66 C65 176.6(7) . . . . ?
C54 C73 C74 C75 172.7(7) . . . . ?
C54 C73 C78 C77 -173.4(6) . . . . ?
C55 C53 C54 C61 11.8(11) . . . . ?
C55 C53 C54 C73 -167.0(7) . . . . ?
C55 C53 C67 C68 56.1(9) . . . . ?
C55 C53 C67 C72 -121.8(7) . . . . ?
C55 C56 C57 C58 1.9(12) . . . . ?
C56 C55 C60 C59 3.6(11) . . . . ?
C56 C57 C58 Cl5 -178.3(6) . . . . ?
C56 C57 C58 C59 1.2(12) . . . . ?
C57 C58 C59 C60 -1.8(12) . . . . ?
C58 C59 C60 C55 -0.7(12) . . . . ?
C60 C55 C56 C57 -4.2(11) . . . . ?
C61 C54 C73 C74 -146.8(7) . . . . ?
C61 C54 C73 C78 26.7(10) . . . . ?
C61 C62 C63 C64 0.7(12) . . . . ?
C62 C61 C66 C65 -2.1(11) . . . . ?
C62 C63 C64 Cl6 178.6(6) . . . . ?
C62 C63 C64 C65 -2.1(12) . . . . ?
C63 C64 C65 C66 1.4(13) . . . . ?
C64 C65 C66 C61 0.7(13) . . . . ?
C66 C61 C62 C63 1.3(11) . . . . ?
C67 C53 C54 C61 -168.7(7) . . . . ?
C67 C53 C54 C73 12.6(12) . . . . ?
C67 C53 C55 C56 51.3(10) . . . . ?
C67 C53 C55 C60 -125.3(8) . . . . ?
C67 C68 C69 C70 1.8(10) . . . . ?
C68 C67 C72 C71 1.2(10) . . . . ?
C68 C69 C70 N5 -175.5(6) . . . . ?
C68 C69 C70 C71 1.1(10) . . . . ?
C69 C70 C71 C72 -2.8(10) . . . . ?
C70 C71 C72 C67 1.7(11) . . . . ?
C72 C67 C68 C69 -2.9(10) . . . . ?
C73 C54 C61 C62 -124.2(7) . . . . ?
C73 C54 C61 C66 57.2(9) . . . . ?
C73 C74 C75 C76 -0.8(12) . . . . ?
C74 C73 C78 C77 0.6(11) . . . . ?
C74 C75 C76 N6 -177.9(8) . . . . ?
C74 C75 C76 C77 3.2(12) . . . . ?
C75 C76 C77 C78 -3.7(11) . . . . ?
C76 C77 C78 C73 1.8(11) . . . . ?
C78 C73 C74 C75 -1.1(11) . . . . ?
Cl7 C84 C85 C86 179.9(6) . . . . ?
Cl8 C90 C91 C92 179.2(6) . . . . ?
N7 C96 C97 C98 178.1(7) . . . . ?
N8 C102 C103 C104 -176.7(6) . . . . ?
C79 C80 C87 C88 -132.4(7) . . . . ?
C79 C80 C87 C92 48.3(11) . . . . ?
C79 C80 C99 C100 53.8(10) . . . . ?
C79 C80 C99 C104 -127.0(8) . . . . ?
C79 C81 C82 C83 -174.4(8) . . . . ?
C79 C81 C86 C85 174.4(7) . . . . ?
C79 C93 C94 C95 -179.1(6) . . . . ?
C79 C93 C98 C97 178.1(6) . . . . ?
C80 C79 C81 C82 -136.3(8) . . . . ?
C80 C79 C81 C86 49.3(10) . . . . ?
C80 C79 C93 C94 -138.3(7) . . . . ?
C80 C79 C93 C98 43.2(10) . . . . ?
C80 C87 C88 C89 177.8(7) . . . . ?
C80 C87 C92 C91 -177.9(7) . . . . ?
C80 C99 C100 C101 -179.4(6) . . . . ?
C80 C99 C104 C103 177.9(6) . . . . ?
C81 C79 C80 C87 13.5(11) . . . . ?
C81 C79 C80 C99 -165.5(7) . . . . ?
C81 C79 C93 C94 42.6(9) . . . . ?
C81 C79 C93 C98 -135.8(7) . . . . ?
C81 C82 C83 C84 -0.1(15) . . . . ?
C82 C81 C86 C85 -0.2(11) . . . . ?
C82 C83 C84 Cl7 -180.0(7) . . . . ?
C82 C83 C84 C85 0.2(15) . . . . ?
C83 C84 C85 C86 -0.2(14) . . . . ?
C84 C85 C86 C81 0.3(12) . . . . ?
C86 C81 C82 C83 0.2(13) . . . . ?
C87 C80 C99 C100 -125.3(7) . . . . ?
C87 C80 C99 C104 53.9(9) . . . . ?
C87 C88 C89 C90 0.9(11) . . . . ?
C88 C87 C92 C91 2.7(11) . . . . ?
C88 C89 C90 Cl8 -179.3(6) . . . . ?
C88 C89 C90 C91 1.2(12) . . . . ?
C89 C90 C91 C92 -1.3(12) . . . . ?
C90 C91 C92 C87 -0.8(12) . . . . ?
C92 C87 C88 C89 -2.8(11) . . . . ?
C93 C79 C80 C87 -165.5(7) . . . . ?
C93 C79 C80 C99 15.5(11) . . . . ?
C93 C79 C81 C82 42.8(10) . . . . ?
C93 C79 C81 C86 -131.6(7) . . . . ?
C93 C94 C95 C96 0.1(11) . . . . ?
C94 C93 C98 C97 -0.4(10) . . . . ?
C94 C95 C96 N7 -179.1(7) . . . . ?
C94 C95 C96 C97 1.4(11) . . . . ?
C95 C96 C97 C98 -2.4(11) . . . . ?
C96 C97 C98 C93 1.9(11) . . . . ?
C98 C93 C94 C95 -0.6(10) . . . . ?
C99 C80 C87 C88 46.7(10) . . . . ?
C99 C80 C87 C92 -132.6(7) . . . . ?
C99 C100 C101 C102 0.2(11) . . . . ?
C100 C99 C104 C103 -2.8(10) . . . . ?
C100 C101 C102 N8 175.3(7) . . . . ?
C100 C101 C102 C103 -0.3(11) . . . . ?
C101 C102 C103 C104 -1.1(11) . . . . ?
C102 C103 C104 C99 2.8(11) . . . . ?
C104 C99 C100 C101 1.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6872(10)
2 0.3128(10)

