# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CHA214FX
_database_code_depnum_ccdc_archive 'CCDC 1913713'
loop_
_audit_author_name
_audit_author_address
'E Suresh'
;CSIR,CSMCRI
India
;
_audit_update_record             
;
2019-05-03 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ORGANIC
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Cl N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         394.88

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   10.1349(13)
_cell_length_b                   10.2908(14)
_cell_length_c                   19.540(3)
_cell_angle_alpha                88.001(4)
_cell_angle_beta                 82.013(4)
_cell_angle_gamma                86.808(4)
_cell_volume                     2014.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7091
_cell_measurement_theta_min      2.2194
_cell_measurement_theta_max      24.4465
_cell_measurement_temperature    302.(2)

_exptl_crystal_description       PLATES
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.042
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_T_max  0.9910

_exptl_special_details           
;
;

_diffrn_ambient_temperature      302.(2)

_diffrn_source                   ?
_diffrn_source_type              'MICRO FOCUS TUBE'


_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            40777
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_full        24.79
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             6890
_reflns_number_gt                3963
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1378
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         6890
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+0.2511P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.31479(10) 0.40923(11) 0.73504(4) 0.1042(4) Uani d . . . 1 . .
Cl Cl2 0.25992(10) -0.24149(8) 0.26256(4) 0.0845(3) Uani d . . . 1 . .
N N1 0.6975(2) 0.40791(19) 0.99003(10) 0.0483(5) Uani d . . . 1 . .
N N2 0.8001(2) 0.58421(19) 1.01428(9) 0.0458(5) Uani d . . . 1 . .
N N3 0.6088(2) 0.1953(2) 0.40053(10) 0.0572(6) Uani d . . . 1 . .
N N4 0.5301(2) 0.2898(2) 0.50108(11) 0.0545(6) Uani d . . . 1 . .
C C1 0.6020(3) 0.8296(3) 0.93972(12) 0.0561(7) Uani d . . . 1 . .
H H1 0.52316 0.790343 0.956859 0.067 Uiso calc U . R 1 . .
C C2 0.5982(3) 0.9590(3) 0.91902(14) 0.0664(8) Uani d . . . 1 . .
H H2 0.51691 1.006607 0.922495 0.08 Uiso calc U . R 1 . .
C C3 0.7136(4) 1.0183(3) 0.89331(15) 0.0710(9) Uani d . . . 1 . .
H H3 0.710674 1.106043 0.880165 0.085 Uiso calc U . R 1 . .
C C4 0.8324(4) 0.9477(3) 0.88718(16) 0.0737(9) Uani d . . . 1 . .
H H4 0.910646 0.986992 0.869119 0.088 Uiso calc U . R 1 . .
C C5 0.8365(3) 0.8185(3) 0.90770(14) 0.0631(8) Uani d . . . 1 . .
H H5 0.918012 0.771132 0.902956 0.076 Uiso calc U . R 1 . .
C C6 0.7223(3) 0.7575(2) 0.93517(12) 0.0472(6) Uani d . . . 1 . .
C C7 0.7277(3) 0.6214(2) 0.96058(12) 0.0468(6) Uani d . . . 1 . .
C C8 0.6681(3) 0.5096(2) 0.94667(12) 0.0469(6) Uani d . . . 1 . .
C C9 0.7753(3) 0.4541(2) 1.03113(12) 0.0462(6) Uani d . . . 1 . .
C C10 0.8776(3) 0.6563(2) 1.04968(13) 0.0508(7) Uani d . . . 1 . .
H H10 0.890813 0.743066 1.037156 0.061 Uiso calc U . R 1 . .
C C11 0.9344(3) 0.6000(3) 1.10278(13) 0.0509(7) Uani d . . . 1 . .
C C12 0.9101(3) 0.4693(2) 1.12119(12) 0.0526(7) Uani d . . . 1 . .
H H12 0.948696 0.431669 1.158097 0.063 Uiso calc U . R 1 . .
C C13 0.8329(3) 0.3942(2) 1.08784(12) 0.0480(6) Uani d . . . 1 . .
C C14 0.8068(3) 0.2579(2) 1.11004(13) 0.0500(7) Uani d . . . 1 . .
C C15 0.7985(3) 0.2219(3) 1.17977(14) 0.0617(8) Uani d . . . 1 . .
H H15 0.805266 0.284497 1.212112 0.074 Uiso calc U . R 1 . .
C C16 0.7805(3) 0.0949(3) 1.20134(17) 0.0756(9) Uani d . . . 1 . .
H H16 0.775515 0.072186 1.24809 0.091 Uiso calc U . R 1 . .
C C17 0.7699(3) 0.0010(3) 1.1543(2) 0.0824(10) Uani d . . . 1 . .
H H17 0.757939 -0.084998 1.169044 0.099 Uiso calc U . R 1 . .
C C18 0.7771(3) 0.0352(3) 1.08546(19) 0.0756(9) Uani d . . . 1 . .
H H18 0.770293 -0.027991 1.053419 0.091 Uiso calc U . R 1 . .
C C19 0.7945(3) 0.1626(3) 1.06343(14) 0.0597(8) Uani d . . . 1 . .
H H19 0.797961 0.184813 1.016687 0.072 Uiso calc U . R 1 . .
C C20 0.5829(3) 0.4883(2) 0.89321(12) 0.0484(7) Uani d . . . 1 . .
C C21 0.5189(3) 0.3727(3) 0.89448(13) 0.0581(7) Uani d . . . 1 . .
H H21 0.531384 0.310269 0.928896 0.07 Uiso calc U . R 1 . .
C C22 0.4370(3) 0.3472(3) 0.84623(15) 0.0684(9) Uani d . . . 1 . .
H H22 0.395206 0.268717 0.848009 0.082 Uiso calc U . R 1 . .
C C23 0.4185(3) 0.4389(3) 0.79587(14) 0.0678(8) Uani d . . . 1 . .
C C24 0.4802(3) 0.5541(3) 0.79242(14) 0.0695(9) Uani d . . . 1 . .
H H24 0.466154 0.616156 0.758073 0.083 Uiso calc U . R 1 . .
C C25 0.5639(3) 0.5778(3) 0.84052(13) 0.0627(8) Uani d . . . 1 . .
H H25 0.607981 0.655113 0.83731 0.075 Uiso calc U . R 1 . .
C C26 1.0215(3) 0.6766(3) 1.14156(14) 0.0671(8) Uani d . . . 1 . .
H H26A 1.10753 0.631968 1.14044 0.101 Uiso calc U . R 1 . .
H H26B 0.98074 0.684898 1.188676 0.101 Uiso calc U . R 1 . .
H H26C 1.031726 0.761538 1.120228 0.101 Uiso calc U . R 1 . .
C C27 0.1860(3) 0.2054(3) 0.50300(15) 0.0655(8) Uani d . . . 1 . .
H H27 0.188037 0.221552 0.455748 0.079 Uiso calc U . R 1 . .
C C28 0.0659(3) 0.1899(3) 0.54409(17) 0.0830(10) Uani d . . . 1 . .
H H28 -0.012557 0.194117 0.524269 0.1 Uiso calc U . R 1 . .
C C29 0.0609(4) 0.1682(3) 0.61407(17) 0.0839(10) Uani d . . . 1 . .
H H29 -0.020568 0.158155 0.64162 0.101 Uiso calc U . R 1 . .
C C30 0.1768(4) 0.1614(3) 0.64318(16) 0.0735(9) Uani d . . . 1 . .
H H30 0.173687 0.147714 0.690665 0.088 Uiso calc U . R 1 . .
C C31 0.2975(3) 0.1748(3) 0.60254(14) 0.0615(8) Uani d . . . 1 . .
H H31 0.3754 0.168812 0.622823 0.074 Uiso calc U . R 1 . .
C C32 0.3049(3) 0.1971(3) 0.53197(13) 0.0542(7) Uani d . . . 1 . .
C C33 0.4330(3) 0.2088(3) 0.48716(13) 0.0531(7) Uani d . . . 1 . .
C C34 0.5308(3) 0.3735(3) 0.55485(13) 0.0593(8) Uani d . . . 1 . .
H H34 0.457278 0.381645 0.588943 0.071 Uiso calc U . R 1 . .
C C35 0.6384(3) 0.4433(3) 0.55762(14) 0.0615(8) Uani d . . . 1 . .
C C36 0.7475(3) 0.4312(3) 0.50434(15) 0.0646(8) Uani d . . . 1 . .
H H36 0.821321 0.479898 0.506642 0.078 Uiso calc U . R 1 . .
C C37 0.7501(3) 0.3508(3) 0.44902(14) 0.0577(7) Uani d . . . 1 . .
C C38 0.6352(3) 0.2782(3) 0.44711(13) 0.0544(7) Uani d . . . 1 . .
C C39 0.8648(3) 0.3386(3) 0.39416(15) 0.0664(9) Uani d . . . 1 . .
C C40 0.9142(3) 0.2187(4) 0.36888(16) 0.0822(10) Uani d . . . 1 . .
H H40 0.871698 0.143914 0.385696 0.099 Uiso calc U . R 1 . .
C C41 1.0256(4) 0.2078(5) 0.31908(19) 0.1106(14) Uani d . . . 1 . .
H H41 1.057911 0.12639 0.303261 0.133 Uiso calc U . R 1 . .
C C42 1.0880(5) 0.3177(7) 0.2932(2) 0.127(2) Uani d . . . 1 . .
H H42 1.162982 0.311341 0.259896 0.153 Uiso calc U . R 1 . .
C C43 1.0393(5) 0.4349(6) 0.3165(2) 0.1183(18) Uani d . . . 1 . .
H H43 1.080835 0.50902 0.2979 0.142 Uiso calc U . R 1 . .
C C44 0.9295(4) 0.4491(4) 0.36722(17) 0.0901(12) Uani d . . . 1 . .
H H44 0.899505 0.531157 0.383023 0.108 Uiso calc U . R 1 . .
C C45 0.4856(3) 0.1526(3) 0.42535(13) 0.0529(7) Uani d . . . 1 . .
C C46 0.4260(3) 0.0567(2) 0.38608(13) 0.0515(7) Uani d . . . 1 . .
C C47 0.3444(3) -0.0370(3) 0.41852(13) 0.0549(7) Uani d . . . 1 . .
H H47 0.323717 -0.038592 0.466417 0.066 Uiso calc U . R 1 . .
C C48 0.2936(3) -0.1280(3) 0.38059(13) 0.0563(7) Uani d . . . 1 . .
H H48 0.238391 -0.190276 0.402784 0.068 Uiso calc U . R 1 . .
C C49 0.3247(3) -0.1263(3) 0.30987(13) 0.0586(8) Uani d . . . 1 . .
C C50 0.4054(3) -0.0344(3) 0.27671(14) 0.0713(9) Uani d . . . 1 . .
H H50 0.425793 -0.033117 0.228803 0.086 Uiso calc U . R 1 . .
C C51 0.4558(3) 0.0556(3) 0.31482(13) 0.0658(8) Uani d . . . 1 . .
H H51 0.511343 0.117261 0.292276 0.079 Uiso calc U . R 1 . .
C C52 0.6430(4) 0.5291(3) 0.61742(15) 0.0788(10) Uani d . . . 1 . .
H H52A 0.702955 0.597198 0.603541 0.118 Uiso calc U . R 1 . .
H H52B 0.673661 0.478488 0.654842 0.118 Uiso calc U . R 1 . .
H H52C 0.555321 0.566801 0.632226 0.118 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C23 . 1.737(3) ?
Cl2 C49 . 1.739(3) ?
N1 C9 . 1.318(3) ?
N1 C8 . 1.369(3) ?
N2 C10 . 1.377(3) ?
N2 C7 . 1.393(3) ?
N2 C9 . 1.395(3) ?
N3 C38 . 1.332(3) ?
N3 C45 . 1.365(3) ?
N4 C34 . 1.383(3) ?
N4 C33 . 1.386(3) ?
N4 C38 . 1.393(3) ?
C1 C2 . 1.379(4) ?
C1 C6 . 1.385(4) ?
C1 H1 . 0.93 ?
C2 C3 . 1.373(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.364(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.376(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.381(4) ?
C5 H5 . 0.93 ?
C6 C7 . 1.471(3) ?
C7 C8 . 1.381(3) ?
C8 C20 . 1.474(3) ?
C9 C13 . 1.428(3) ?
C10 C11 . 1.353(3) ?
C10 H10 . 0.93 ?
C11 C12 . 1.406(3) ?
C11 C26 . 1.510(3) ?
C12 C13 . 1.371(3) ?
C12 H12 . 0.93 ?
C13 C14 . 1.481(3) ?
C14 C19 . 1.383(3) ?
C14 C15 . 1.392(3) ?
C15 C16 . 1.373(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.375(4) ?
C16 H16 . 0.93 ?
C17 C18 . 1.372(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.379(4) ?
C18 H18 . 0.93 ?
C19 H19 . 0.93 ?
C20 C25 . 1.384(3) ?
C20 C21 . 1.385(3) ?
C21 C22 . 1.380(4) ?
C21 H21 . 0.93 ?
C22 C23 . 1.365(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.366(4) ?
C24 C25 . 1.387(4) ?
C24 H24 . 0.93 ?
C25 H25 . 0.93 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 C28 . 1.375(4) ?
C27 C32 . 1.399(4) ?
C27 H27 . 0.93 ?
C28 C29 . 1.372(4) ?
C28 H28 . 0.93 ?
C29 C30 . 1.372(4) ?
C29 H29 . 0.93 ?
C30 C31 . 1.373(4) ?
C30 H30 . 0.93 ?
C31 C32 . 1.382(3) ?
C31 H31 . 0.93 ?
C32 C33 . 1.470(4) ?
C33 C45 . 1.383(4) ?
C34 C35 . 1.347(4) ?
C34 H34 . 0.93 ?
C35 C36 . 1.413(4) ?
C35 C52 . 1.496(4) ?
C36 C37 . 1.381(4) ?
C36 H36 . 0.93 ?
C37 C38 . 1.424(4) ?
C37 C39 . 1.471(4) ?
C39 C40 . 1.387(5) ?
C39 C44 . 1.394(4) ?
C40 C41 . 1.386(5) ?
C40 H40 . 0.93 ?
C41 C42 . 1.374(6) ?
C41 H41 . 0.93 ?
C42 C43 . 1.346(6) ?
C42 H42 . 0.93 ?
C43 C44 . 1.389(6) ?
C43 H43 . 0.93 ?
C44 H44 . 0.93 ?
C45 C46 . 1.475(3) ?
C46 C51 . 1.383(3) ?
C46 C47 . 1.384(3) ?
C47 C48 . 1.378(3) ?
C47 H47 . 0.93 ?
C48 C49 . 1.374(3) ?
C48 H48 . 0.93 ?
C49 C50 . 1.371(4) ?
C50 C51 . 1.371(4) ?
C50 H50 . 0.93 ?
C51 H51 . 0.93 ?
C52 H52A . 0.96 ?
C52 H52B . 0.96 ?
C52 H52C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 N1 C8 . . 105.8(2) ?
C10 N2 C7 . . 130.1(2) ?
C10 N2 C9 . . 122.9(2) ?
C7 N2 C9 . . 106.97(19) ?
C38 N3 C45 . . 105.1(2) ?
C34 N4 C33 . . 130.4(2) ?
C34 N4 C38 . . 122.5(2) ?
C33 N4 C38 . . 107.1(2) ?
C2 C1 C6 . . 120.4(3) ?
C2 C1 H1 . . 119.8 ?
C6 C1 H1 . . 119.8 ?
C3 C2 C1 . . 120.5(3) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C4 C3 C2 . . 119.6(3) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 120.0(3) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C6 . . 121.4(3) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C1 . . 117.9(2) ?
C5 C6 C7 . . 121.4(3) ?
C1 C6 C7 . . 120.7(2) ?
C8 C7 N2 . . 104.3(2) ?
C8 C7 C6 . . 135.0(2) ?
N2 C7 C6 . . 120.5(2) ?
N1 C8 C7 . . 111.8(2) ?
N1 C8 C20 . . 119.0(2) ?
C7 C8 C20 . . 129.1(2) ?
N1 C9 N2 . . 111.0(2) ?
N1 C9 C13 . . 130.9(2) ?
N2 C9 C13 . . 118.1(2) ?
C11 C10 N2 . . 119.6(2) ?
C11 C10 H10 . . 120.2 ?
N2 C10 H10 . . 120.2 ?
C10 C11 C12 . . 118.7(2) ?
C10 C11 C26 . . 120.5(2) ?
C12 C11 C26 . . 120.9(2) ?
C13 C12 C11 . . 123.7(2) ?
C13 C12 H12 . . 118.1 ?
C11 C12 H12 . . 118.1 ?
C12 C13 C9 . . 117.0(2) ?
C12 C13 C14 . . 122.1(2) ?
C9 C13 C14 . . 120.9(2) ?
C19 C14 C15 . . 118.1(2) ?
C19 C14 C13 . . 122.3(2) ?
C15 C14 C13 . . 119.6(2) ?
C16 C15 C14 . . 120.7(3) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 119.4(3) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C19 . . 120.4(3) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C18 C19 C14 . . 120.8(3) ?
C18 C19 H19 . . 119.6 ?
C14 C19 H19 . . 119.6 ?
C25 C20 C21 . . 117.4(2) ?
C25 C20 C8 . . 123.4(2) ?
C21 C20 C8 . . 119.2(2) ?
C22 C21 C20 . . 122.0(3) ?
C22 C21 H21 . . 119.0 ?
C20 C21 H21 . . 119.0 ?
C23 C22 C21 . . 118.9(3) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 121.1(3) ?
C22 C23 Cl1 . . 119.7(2) ?
C24 C23 Cl1 . . 119.3(3) ?
C23 C24 C25 . . 119.5(3) ?
C23 C24 H24 . . 120.3 ?
C25 C24 H24 . . 120.3 ?
C20 C25 C24 . . 121.1(3) ?
C20 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C11 C26 H26A . . 109.5 ?
C11 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C11 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C32 . . 120.3(3) ?
C28 C27 H27 . . 119.8 ?
C32 C27 H27 . . 119.9 ?
C29 C28 C27 . . 120.6(3) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C30 C29 C28 . . 119.6(3) ?
C30 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
C29 C30 C31 . . 120.3(3) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C30 C31 C32 . . 121.1(3) ?
C30 C31 H31 . . 119.5 ?
C32 C31 H31 . . 119.5 ?
C31 C32 C27 . . 118.1(3) ?
C31 C32 C33 . . 122.1(2) ?
C27 C32 C33 . . 119.8(2) ?
C45 C33 N4 . . 104.5(2) ?
C45 C33 C32 . . 132.4(2) ?
N4 C33 C32 . . 123.1(2) ?
C35 C34 N4 . . 119.7(3) ?
C35 C34 H34 . . 120.2 ?
N4 C34 H34 . . 120.2 ?
C34 C35 C36 . . 119.0(3) ?
C34 C35 C52 . . 120.1(3) ?
C36 C35 C52 . . 120.9(3) ?
C37 C36 C35 . . 123.3(3) ?
C37 C36 H36 . . 118.3 ?
C35 C36 H36 . . 118.3 ?
C36 C37 C38 . . 116.8(3) ?
C36 C37 C39 . . 122.7(3) ?
C38 C37 C39 . . 120.6(3) ?
N3 C38 N4 . . 111.1(2) ?
N3 C38 C37 . . 130.1(3) ?
N4 C38 C37 . . 118.8(2) ?
C40 C39 C44 . . 118.0(3) ?
C40 C39 C37 . . 121.8(3) ?
C44 C39 C37 . . 120.2(3) ?
C41 C40 C39 . . 121.4(4) ?
C41 C40 H40 . . 119.3 ?
C39 C40 H40 . . 119.3 ?
C42 C41 C40 . . 119.8(5) ?
C42 C41 H41 . . 120.1 ?
C40 C41 H41 . . 120.1 ?
C43 C42 C41 . . 119.2(5) ?
C43 C42 H42 . . 120.4 ?
C41 C42 H42 . . 120.4 ?
C42 C43 C44 . . 122.5(4) ?
C42 C43 H43 . . 118.8 ?
C44 C43 H43 . . 118.8 ?
C43 C44 C39 . . 119.1(4) ?
C43 C44 H44 . . 120.4 ?
C39 C44 H44 . . 120.4 ?
N3 C45 C33 . . 112.3(2) ?
N3 C45 C46 . . 119.3(2) ?
C33 C45 C46 . . 128.4(2) ?
C51 C46 C47 . . 118.2(2) ?
C51 C46 C45 . . 119.8(2) ?
C47 C46 C45 . . 122.0(2) ?
C48 C47 C46 . . 120.7(2) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C49 C48 C47 . . 119.7(2) ?
C49 C48 H48 . . 120.1 ?
C47 C48 H48 . . 120.1 ?
C50 C49 C48 . . 120.5(2) ?
C50 C49 Cl2 . . 120.2(2) ?
C48 C49 Cl2 . . 119.3(2) ?
C49 C50 C51 . . 119.4(2) ?
C49 C50 H50 . . 120.3 ?
C51 C50 H50 . . 120.3 ?
C50 C51 C46 . . 121.5(3) ?
C50 C51 H51 . . 119.3 ?
C46 C51 H51 . . 119.3 ?
C35 C52 H52A . . 109.5 ?
C35 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C35 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?

