# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mg2141_a
_database_code_depnum_ccdc_archive 'CCDC 1528334'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H13 Cl N4'
_chemical_formula_weight         380.82

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.9521(8)
_cell_length_b                   10.5005(5)
_cell_length_c                   14.1217(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.346(3)
_cell_angle_gamma                90
_cell_volume                     1837.68(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.58

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   0.5449
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86494
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_full        25.033
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6476
_reflns_number_gt                5069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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. 
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.6695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2032 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6476
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.40610(13) 0.21540(18) 0.82423(12) 0.0745(5) Uani 1 1 d . . . . .
C1A C 0.2676(4) 0.3189(5) 0.5239(4) 0.0402(12) Uani 1 1 d . . . . .
N2A N 0.2879(3) 0.4329(4) 0.5751(3) 0.0446(10) Uani 1 1 d . . . . .
C3A C 0.3377(4) 0.4128(5) 0.6825(4) 0.0510(13) Uani 1 1 d . . . . .
H3A H 0.3605 0.4758 0.7346 0.061 Uiso 1 1 calc R U . . .
C4A C 0.3482(4) 0.2867(6) 0.7002(4) 0.0544(14) Uani 1 1 d . . . . .
C5A C 0.3056(4) 0.2218(5) 0.6007(4) 0.0454(12) Uani 1 1 d . . . . .
C6A C 0.2951(5) 0.0962(5) 0.5652(5) 0.0563(15) Uani 1 1 d . . . . .
H6A H 0.3189 0.0287 0.6131 0.068 Uiso 1 1 calc R U . . .
C7A C 0.2493(5) 0.0758(5) 0.4588(5) 0.0608(16) Uani 1 1 d . . . . .
H7A H 0.2426 -0.0077 0.4346 0.073 Uiso 1 1 calc R U . . .
C8A C 0.2118(4) 0.1731(5) 0.3837(4) 0.0493(13) Uani 1 1 d . . . . .
H8A H 0.1828 0.1531 0.3117 0.059 Uiso 1 1 calc R U . . .
C9A C 0.2166(4) 0.3001(5) 0.4142(4) 0.0388(11) Uani 1 1 d . . . . .
C10A C 0.1808(4) 0.4148(5) 0.3480(4) 0.0371(11) Uani 1 1 d . . . . .
C11A C 0.1194(4) 0.4144(5) 0.2359(4) 0.0377(11) Uani 1 1 d . . . . .
C12A C 0.0937(4) 0.5255(5) 0.1724(4) 0.0380(11) Uani 1 1 d . . . . .
C13A C 0.1275(4) 0.6416(5) 0.2281(4) 0.0413(11) Uani 1 1 d . . . . .
C14A C 0.1806(4) 0.6434(5) 0.3378(4) 0.0397(11) Uani 1 1 d . . . . .
H14A H 0.1992 0.7218 0.3721 0.048 Uiso 1 1 calc R U . . .
C15A C 0.2076(4) 0.5348(5) 0.3994(3) 0.0351(10) Uani 1 1 d . . . . .
C16A C 0.2613(4) 0.5553(5) 0.5199(4) 0.0389(11) Uani 1 1 d . . . . .
H16A H 0.3286 0.6025 0.5405 0.047 Uiso 1 1 calc R U . . .
C17A C 0.1898(3) 0.6327(4) 0.5529(3) 0.0359(10) Uani 1 1 d . . . . .
C18A C 0.2150(5) 0.7550(5) 0.5882(4) 0.0577(14) Uani 1 1 d . . . . .
H18A H 0.2782 0.7913 0.5939 0.069 Uiso 1 1 calc R U . . .
C19A C 0.1475(6) 0.8265(6) 0.6160(6) 0.081(2) Uani 1 1 d . . . . .
H19A H 0.1653 0.9102 0.6389 0.097 Uiso 1 1 calc R U . . .
C20A C 0.0564(6) 0.7743(8) 0.6095(5) 0.0703(18) Uani 1 1 d . . . . .
H20A H 0.0122 0.8215 0.6294 0.084 Uiso 1 1 calc R U . . .
C21A C 0.0289(5) 0.6536(8) 0.5742(5) 0.073(2) Uani 1 1 d . . . . .
H21A H -0.0347 0.6191 0.5689 0.088 Uiso 1 1 calc R U . . .
C22A C 0.0952(4) 0.5797(5) 0.5454(4) 0.0543(13) Uani 1 1 d . . . . .
H22A H 0.0762 0.4965 0.5217 0.065 Uiso 1 1 calc R U . . .
C23A C 0.0733(4) 0.3004(5) 0.1756(4) 0.0442(12) Uani 1 1 d . . . . .
N24A N 0.0281(4) 0.2190(5) 0.1193(4) 0.0651(13) Uani 1 1 d . . . . .
N25A N 0.0401(3) 0.5229(5) 0.0665(3) 0.0502(11) Uani 1 1 d . . . . .
H25A H 0.0255 0.5928 0.0309 0.060 Uiso 1 1 calc R U . . .
H25B H 0.0200 0.4513 0.0337 0.060 Uiso 1 1 calc R U . . .
C26A C 0.1065(4) 0.7586(5) 0.1696(4) 0.0501(13) Uani 1 1 d . . . . .
N27A N 0.0900(5) 0.8487(5) 0.1204(4) 0.0768(16) Uani 1 1 d . . . . .
Cl1B Cl 0.08315(16) 0.2414(2) -0.30449(13) 0.0997(8) Uani 1 1 d . . . . .
C1B C 0.2355(4) 0.3703(6) -0.0114(4) 0.0483(13) Uani 1 1 d . . . . .
N2B N 0.2172(4) 0.4800(5) -0.0683(3) 0.0561(12) Uani 1 1 d . . . . .
C3B C 0.1613(5) 0.4507(7) -0.1749(4) 0.0669(18) Uani 1 1 d . . . . .
H3B H 0.1374 0.5090 -0.2306 0.080 Uiso 1 1 calc R U . . .
C4B C 0.1467(5) 0.3241(7) -0.1854(5) 0.0691(19) Uani 1 1 d . . . . .
C5B C 0.1916(5) 0.2680(6) -0.0835(5) 0.0582(15) Uani 1 1 d . . . . .
C6B C 0.2004(5) 0.1464(7) -0.0395(6) 0.0666(17) Uani 1 1 d . . . . .
H6B H 0.1732 0.0756 -0.0834 0.080 Uiso 1 1 calc R U . . .
C7B C 0.2495(6) 0.1333(6) 0.0685(6) 0.0717(18) Uani 1 1 d . . . . .
H7B H 0.2533 0.0527 0.0973 0.086 Uiso 1 1 calc R U . . .
C8B C 0.2944(4) 0.2366(6) 0.1377(5) 0.0579(14) Uani 1 1 d . . . . .
H8B H 0.3278 0.2229 0.2110 0.070 Uiso 1 1 calc R U . . .
C9B C 0.2899(4) 0.3593(5) 0.0987(4) 0.0451(12) Uani 1 1 d . . . . .
C10B C 0.3292(4) 0.4787(5) 0.1586(4) 0.0403(11) Uani 1 1 d . . . . .
C11B C 0.3913(4) 0.4856(5) 0.2707(4) 0.0403(12) Uani 1 1 d . . . . .
C12B C 0.4173(4) 0.6004(5) 0.3270(4) 0.0412(12) Uani 1 1 d . . . . .
C13B C 0.3869(4) 0.7139(5) 0.2665(4) 0.0434(11) Uani 1 1 d . . . . .
C14B C 0.3334(4) 0.7084(5) 0.1566(4) 0.0444(12) Uani 1 1 d . . . . .
H14B H 0.3165 0.7843 0.1184 0.053 Uiso 1 1 calc R U . . .
C15B C 0.3037(4) 0.5953(5) 0.1009(4) 0.0407(11) Uani 1 1 d . . . . .
C16B C 0.2433(4) 0.6048(5) -0.0208(4) 0.0424(12) Uani 1 1 d . . . . .
H16B H 0.1756 0.6506 -0.0404 0.051 Uiso 1 1 calc R U . . .
C17B C 0.3089(4) 0.6797(5) -0.0624(4) 0.0485(13) Uani 1 1 d . . . . .
C18B C 0.2849(6) 0.8057(7) -0.0896(5) 0.0773(19) Uani 1 1 d . . . . .
H18B H 0.2258 0.8425 -0.0865 0.093 Uiso 1 1 calc R U . . .
C19B C 0.3477(9) 0.8782(9) -0.1217(7) 0.108(3) Uani 1 1 d . . . . .
H19B H 0.3311 0.9634 -0.1399 0.130 Uiso 1 1 calc R U . . .
C20B C 0.4336(8) 0.8239(10) -0.1264(7) 0.099(3) Uani 1 1 d . . . . .
H20B H 0.4765 0.8734 -0.1464 0.119 Uiso 1 1 calc R U . . .
C21B C 0.4581(6) 0.7010(10) -0.1029(5) 0.088(3) Uani 1 1 d . . . . .
H21B H 0.5160 0.6655 -0.1091 0.106 Uiso 1 1 calc R U . . .
C22B C 0.3960(4) 0.6247(7) -0.0685(4) 0.0613(15) Uani 1 1 d . . . . .
H22B H 0.4135 0.5396 -0.0504 0.074 Uiso 1 1 calc R U . . .
C23B C 0.4369(5) 0.3750(6) 0.3352(4) 0.0565(15) Uani 1 1 d . . . . .
N24B N 0.4809(6) 0.2972(6) 0.3947(4) 0.091(2) Uani 1 1 d . . . . .
N25B N 0.4675(4) 0.6043(5) 0.4343(3) 0.0509(11) Uani 1 1 d . . . . .
H25C H 0.4846 0.5347 0.4704 0.061 Uiso 1 1 calc R U . . .
H25D H 0.4825 0.6765 0.4667 0.061 Uiso 1 1 calc R U . . .
C26B C 0.4116(5) 0.8340(6) 0.3202(5) 0.0577(16) Uani 1 1 d . . . . .
N27B N 0.4326(5) 0.9288(6) 0.3658(5) 0.0804(17) Uani 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
Cl1A C4A 1.726(5) . ?
C1A N2A 1.359(7) . ?
C1A C9A 1.391(7) . ?
C1A C5A 1.403(7) . ?
N2A C3A 1.364(6) . ?
N2A C16A 1.460(6) . ?
C3A C4A 1.343(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.423(8) . ?
C5A C6A 1.395(8) . ?
C6A C7A 1.353(9) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.390(8) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.393(7) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.464(7) . ?
C10A C11A 1.412(6) . ?
C10A C15A 1.416(7) . ?
C11A C12A 1.413(7) . ?
C11A C23A 1.438(7) . ?
C12A N25A 1.331(6) . ?
C12A C13A 1.409(7) . ?
C13A C14A 1.377(6) . ?
C13A C26A 1.433(7) . ?
C14A C15A 1.377(6) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.528(6) . ?
C16A C17A 1.516(7) . ?
C16A H16A 0.9800 . ?
C17A C18A 1.364(7) . ?
C17A C22A 1.391(7) . ?
C18A C19A 1.394(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.349(10) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.351(10) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.403(9) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C23A N24A 1.140(6) . ?
N25A H25A 0.8600 . ?
N25A H25B 0.8600 . ?
C26A N27A 1.133(7) . ?
Cl1B C4B 1.732(6) . ?
C1B N2B 1.360(8) . ?
C1B C9B 1.387(7) . ?
C1B C5B 1.412(8) . ?
N2B C3B 1.375(7) . ?
N2B C16B 1.441(7) . ?
C3B C4B 1.343(10) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.408(9) . ?
C5B C6B 1.400(9) . ?
C6B C7B 1.362(9) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.401(8) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.392(8) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.471(7) . ?
C10B C11B 1.414(6) . ?
C10B C15B 1.423(7) . ?
C11B C12B 1.396(7) . ?
C11B C23B 1.433(8) . ?
C12B N25B 1.347(6) . ?
C12B C13B 1.413(7) . ?
C13B C14B 1.380(6) . ?
C13B C26B 1.430(8) . ?
C14B C15B 1.379(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.530(6) . ?
C16B C17B 1.515(7) . ?
C16B H16B 0.9800 . ?
C17B C18B 1.375(8) . ?
C17B C22B 1.384(8) . ?
C18B C19B 1.385(10) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.356(13) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.337(13) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.420(10) . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C23B N24B 1.130(8) . ?
N25B H25C 0.8600 . ?
N25B H25D 0.8600 . ?
C26B N27B 1.148(8) . ?

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
N2A C1A C9A 126.4(4) . . ?
N2A C1A C5A 108.4(4) . . ?
C9A C1A C5A 125.2(5) . . ?
C1A N2A C3A 109.3(4) . . ?
C1A N2A C16A 123.5(4) . . ?
C3A N2A C16A 127.2(5) . . ?
C4A C3A N2A 108.4(5) . . ?
C4A C3A H3A 125.8 . . ?
N2A C3A H3A 125.8 . . ?
C3A C4A C5A 109.1(4) . . ?
C3A C4A Cl1A 125.2(5) . . ?
C5A C4A Cl1A 125.7(5) . . ?
C6A C5A C1A 118.0(5) . . ?
C6A C5A C4A 137.3(5) . . ?
C1A C5A C4A 104.7(5) . . ?
C7A C6A C5A 117.8(5) . . ?
C7A C6A H6A 121.1 . . ?
C5A C6A H6A 121.1 . . ?
C6A C7A C8A 123.4(5) . . ?
C6A C7A H7A 118.3 . . ?
C8A C7A H7A 118.3 . . ?
C7A C8A C9A 121.4(5) . . ?
C7A C8A H8A 119.3 . . ?
C9A C8A H8A 119.3 . . ?
C1A C9A C8A 114.0(5) . . ?
C1A C9A C10A 116.4(4) . . ?
C8A C9A C10A 129.5(5) . . ?
C11A C10A C15A 117.3(4) . . ?
C11A C10A C9A 124.5(4) . . ?
C15A C10A C9A 118.2(4) . . ?
C10A C11A C12A 123.7(4) . . ?
C10A C11A C23A 122.8(5) . . ?
C12A C11A C23A 113.5(4) . . ?
N25A C12A C13A 121.1(5) . . ?
N25A C12A C11A 122.9(5) . . ?
C13A C12A C11A 116.0(4) . . ?
C14A C13A C12A 120.6(4) . . ?
C14A C13A C26A 119.9(5) . . ?
C12A C13A C26A 119.5(4) . . ?
C15A C14A C13A 123.3(4) . . ?
C15A C14A H14A 118.4 . . ?
C13A C14A H14A 118.4 . . ?
C14A C15A C10A 118.8(4) . . ?
C14A C15A C16A 116.0(4) . . ?
C10A C15A C16A 125.1(4) . . ?
N2A C16A C17A 110.5(4) . . ?
N2A C16A C15A 110.2(4) . . ?
C17A C16A C15A 111.3(4) . . ?
N2A C16A H16A 108.3 . . ?
C17A C16A H16A 108.3 . . ?
C15A C16A H16A 108.3 . . ?
C18A C17A C22A 118.7(5) . . ?
C18A C17A C16A 121.5(4) . . ?
C22A C17A C16A 119.8(4) . . ?
C17A C18A C19A 121.1(6) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
C20A C19A C18A 119.9(6) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.3(6) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C20A C21A C22A 120.9(6) . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A H21A 119.6 . . ?
C17A C22A C21A 119.1(6) . . ?
C17A C22A H22A 120.5 . . ?
C21A C22A H22A 120.5 . . ?
N24A C23A C11A 172.1(6) . . ?
C12A N25A H25A 120.0 . . ?
C12A N25A H25B 120.0 . . ?
H25A N25A H25B 120.0 . . ?
N27A C26A C13A 177.4(6) . . ?
N2B C1B C9B 126.2(5) . . ?
N2B C1B C5B 108.5(5) . . ?
C9B C1B C5B 125.3(6) . . ?
C1B N2B C3B 108.4(5) . . ?
C1B N2B C16B 123.8(4) . . ?
C3B N2B C16B 127.5(5) . . ?
C4B C3B N2B 108.9(6) . . ?
C4B C3B H3B 125.6 . . ?
N2B C3B H3B 125.6 . . ?
C3B C4B C5B 109.1(5) . . ?
C3B C4B Cl1B 126.0(5) . . ?
C5B C4B Cl1B 124.9(6) . . ?
C6B C5B C4B 137.9(6) . . ?
C6B C5B C1B 117.0(5) . . ?
C4B C5B C1B 105.1(6) . . ?
C7B C6B C5B 119.0(6) . . ?
C7B C6B H6B 120.5 . . ?
C5B C6B H6B 120.5 . . ?
C6B C7B C8B 122.5(6) . . ?
C6B C7B H7B 118.8 . . ?
C8B C7B H7B 118.8 . . ?
C9B C8B C7B 121.1(6) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C1B C9B C8B 115.0(5) . . ?
C1B C9B C10B 116.2(5) . . ?
C8B C9B C10B 128.7(5) . . ?
C11B C10B C15B 117.4(4) . . ?
C11B C10B C9B 124.2(4) . . ?
C15B C10B C9B 118.3(4) . . ?
C12B C11B C10B 123.1(5) . . ?
C12B C11B C23B 114.5(4) . . ?
C10B C11B C23B 122.3(5) . . ?
N25B C12B C11B 122.1(5) . . ?
N25B C12B C13B 120.7(5) . . ?
C11B C12B C13B 117.2(4) . . ?
C14B C13B C12B 120.1(5) . . ?
C14B C13B C26B 120.5(5) . . ?
C12B C13B C26B 119.4(4) . . ?
C15B C14B C13B 122.9(5) . . ?
C15B C14B H14B 118.5 . . ?
C13B C14B H14B 118.5 . . ?
C14B C15B C10B 118.9(4) . . ?
C14B C15B C16B 116.8(4) . . ?
C10B C15B C16B 124.3(4) . . ?
N2B C16B C17B 111.2(4) . . ?
N2B C16B C15B 110.8(4) . . ?
C17B C16B C15B 110.5(4) . . ?
N2B C16B H16B 108.1 . . ?
C17B C16B H16B 108.1 . . ?
C15B C16B H16B 108.1 . . ?
C18B C17B C22B 119.5(6) . . ?
C18B C17B C16B 119.7(5) . . ?
C22B C17B C16B 120.7(5) . . ?
C17B C18B C19B 120.8(8) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B H18B 119.6 . . ?
C20B C19B C18B 119.4(8) . . ?
C20B C19B H19B 120.3 . . ?
C18B C19B H19B 120.3 . . ?
C21B C20B C19B 121.7(8) . . ?
C21B C20B H20B 119.2 . . ?
C19B C20B H20B 119.2 . . ?
C20B C21B C22B 120.2(8) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C17B C22B C21B 118.5(7) . . ?
C17B C22B H22B 120.8 . . ?
C21B C22B H22B 120.8 . . ?
N24B C23B C11B 172.0(7) . . ?
C12B N25B H25C 120.0 . . ?
C12B N25B H25D 120.0 . . ?
H25C N25B H25D 120.0 . . ?
N27B C26B C13B 178.2(7) . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.049

