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

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

data_17042
_database_code_depnum_ccdc_archive 'CCDC 1553211'
_audit_update_record             
;
2017-05-30 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        KC-695
_chemical_name_common            ?
_chemical_melting_point          425-428
_chemical_formula_moiety         'C26 H20 Cl N O2'
_chemical_formula_sum            'C26 H20 Cl N O2'
_chemical_formula_weight         413.88

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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   7.528(3)
_cell_length_b                   9.407(3)
_cell_length_c                   15.201(5)
_cell_angle_alpha                92.924(5)
_cell_angle_beta                 101.019(5)
_cell_angle_gamma                110.770(5)
_cell_volume                     979.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5350
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.93

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2015c)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30817
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8336
_reflns_number_gt                6344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2016)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8336
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Cl1 Cl 0.86399(14) 0.67332(10) -0.07021(5) 0.0473(2) Uani 1 1 d . . . . .
O1 O 0.4567(2) 0.17649(19) 0.39042(12) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.4074(2) 0.1541(2) 0.53141(12) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.7135(3) 0.4323(2) 0.58834(14) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.7022(4) 0.6186(3) 0.30395(19) 0.0281(6) Uani 1 1 d . . . . .
H1 H 0.5999 0.6627 0.3061 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8822(3) 0.7111(3) 0.38061(17) 0.0211(5) Uani 1 1 d . . . . .
H2A H 1.0039 0.7093 0.3658 0.025 Uiso 1 1 calc R U . . .
H2B H 0.8936 0.8189 0.3920 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8390(3) 0.6274(3) 0.46059(17) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.9250(3) 0.6785(3) 0.55301(17) 0.0206(5) Uani 1 1 d . . . . .
C5 C 1.0750(3) 0.8235(3) 0.58693(18) 0.0235(5) Uani 1 1 d . . . . .
H5 H 1.1254 0.8923 0.5462 0.028 Uiso 1 1 calc R U . . .
C6 C 1.1470(4) 0.8644(3) 0.67801(18) 0.0266(6) Uani 1 1 d . . . . .
H6 H 1.2476 0.9616 0.7000 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0739(4) 0.7639(3) 0.73993(19) 0.0303(6) Uani 1 1 d . . . . .
H7 H 1.1239 0.7949 0.8030 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9312(4) 0.6222(3) 0.70933(18) 0.0279(6) Uani 1 1 d . . . . .
H8 H 0.8840 0.5550 0.7514 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8536(3) 0.5750(3) 0.61537(17) 0.0219(5) Uani 1 1 d . . . . .
C10 C 0.6406(3) 0.3884(3) 0.50076(16) 0.0184(5) Uani 1 1 d . . . . .
C11 C 0.6960(3) 0.4833(3) 0.43338(16) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.6277(4) 0.4557(3) 0.33189(17) 0.0215(5) Uani 1 1 d . . . . .
H12A H 0.4838 0.4075 0.3135 0.026 Uiso 1 1 calc R U . . .
H12B H 0.6850 0.3894 0.3046 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7438(4) 0.6271(3) 0.20962(18) 0.0266(6) Uani 1 1 d . . . . .
C14 C 0.6939(5) 0.4981(3) 0.14707(19) 0.0396(7) Uani 1 1 d . . . . .
H14 H 0.6342 0.3990 0.1635 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7298(5) 0.5118(4) 0.0612(2) 0.0439(8) Uani 1 1 d . . . . .
H15 H 0.6964 0.4230 0.0193 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8149(4) 0.6562(3) 0.03727(17) 0.0288(6) Uani 1 1 d . . . . .
C17 C 0.8624(4) 0.7850(3) 0.09665(17) 0.0247(5) Uani 1 1 d . . . . .
H17 H 0.9180 0.8839 0.0792 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8281(4) 0.7691(3) 0.18263(18) 0.0251(5) Uani 1 1 d . . . . .
H18 H 0.8637 0.8585 0.2243 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4878(3) 0.2274(3) 0.47797(16) 0.0188(5) Uani 1 1 d . . . . .
C20 C 0.3117(3) 0.0231(3) 0.35939(17) 0.0217(5) Uani 1 1 d . . . . .
H20A H 0.1793 0.0227 0.3571 0.026 Uiso 1 1 calc R U . . .
H20B H 0.3347 -0.0492 0.4011 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3305(3) -0.0238(3) 0.26643(17) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.3344(4) 0.0730(3) 0.19960(17) 0.0247(5) Uani 1 1 d . . . . .
H22 H 0.3231 0.1689 0.2123 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3548(4) 0.0296(3) 0.11462(19) 0.0302(6) Uani 1 1 d . . . . .
H23 H 0.3597 0.0966 0.0697 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3680(4) -0.1117(3) 0.09519(19) 0.0309(6) Uani 1 1 d . . . . .
H24 H 0.3828 -0.1413 0.0371 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3597(4) -0.2093(3) 0.16082(19) 0.0293(6) Uani 1 1 d . . . . .
H25 H 0.3659 -0.3069 0.1472 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3422(4) -0.1653(3) 0.24658(18) 0.0250(5) Uani 1 1 d . . . . .
H26 H 0.3383 -0.2323 0.2915 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C16 1.746(3) . ?
O1 C19 1.339(3) . ?
O1 C20 1.453(3) . ?
O2 C19 1.204(3) . ?
N1 C10 1.322(3) . ?
N1 C9 1.363(3) . ?
C1 C13 1.525(4) . ?
C1 C12 1.546(4) . ?
C1 C2 1.552(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.507(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C11 1.380(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.419(3) . ?
C4 C9 1.433(3) . ?
C5 C6 1.367(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.419(3) . ?
C10 C19 1.515(3) . ?
C11 C12 1.508(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.381(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(4) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.506(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.387(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
C19 O1 C20 116.27(18) . . ?
C10 N1 C9 118.3(2) . . ?
C13 C1 C12 115.5(2) . . ?
C13 C1 C2 113.7(2) . . ?
C12 C1 C2 104.5(2) . . ?
C13 C1 H1 107.6 . . ?
C12 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C3 C2 C1 102.9(2) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C11 C3 C4 120.5(2) . . ?
C11 C3 C2 111.1(2) . . ?
C4 C3 C2 128.4(2) . . ?
C3 C4 C5 124.3(2) . . ?
C3 C4 C9 116.6(2) . . ?
C5 C4 C9 119.1(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C9 C8 118.2(2) . . ?
N1 C9 C4 122.8(2) . . ?
C8 C9 C4 119.0(2) . . ?
N1 C10 C11 123.6(2) . . ?
N1 C10 C19 114.0(2) . . ?
C11 C10 C19 122.3(2) . . ?
C3 C11 C10 118.2(2) . . ?
C3 C11 C12 110.4(2) . . ?
C10 C11 C12 131.4(2) . . ?
C11 C12 C1 103.4(2) . . ?
C11 C12 H12A 111.1 . . ?
C1 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C1 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C18 C13 C14 117.6(2) . . ?
C18 C13 C1 119.1(2) . . ?
C14 C13 C1 123.2(2) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 Cl1 119.8(2) . . ?
C15 C16 Cl1 119.2(2) . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 122.1(3) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
O2 C19 O1 124.5(2) . . ?
O2 C19 C10 124.8(2) . . ?
O1 C19 C10 110.65(19) . . ?
O1 C20 C21 107.38(18) . . ?
O1 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
O1 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C26 C21 C22 119.5(2) . . ?
C26 C21 C20 119.7(2) . . ?
C22 C21 C20 120.8(2) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?

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
C13 C1 C2 C3 -153.1(2) . . . . ?
C12 C1 C2 C3 -26.3(2) . . . . ?
C1 C2 C3 C11 17.0(3) . . . . ?
C1 C2 C3 C4 -163.3(2) . . . . ?
C11 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C11 C3 C4 C9 -1.1(3) . . . . ?
C2 C3 C4 C9 179.2(2) . . . . ?
C3 C4 C5 C6 178.7(2) . . . . ?
C9 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C10 N1 C9 C8 179.8(2) . . . . ?
C10 N1 C9 C4 -0.2(3) . . . . ?
C7 C8 C9 N1 179.3(2) . . . . ?
C7 C8 C9 C4 -0.7(4) . . . . ?
C3 C4 C9 N1 1.7(3) . . . . ?
C5 C4 C9 N1 -178.3(2) . . . . ?
C3 C4 C9 C8 -178.3(2) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
C9 N1 C10 C11 -1.9(3) . . . . ?
C9 N1 C10 C19 179.33(19) . . . . ?
C4 C3 C11 C10 -0.8(3) . . . . ?
C2 C3 C11 C10 178.9(2) . . . . ?
C4 C3 C11 C12 -180.0(2) . . . . ?
C2 C3 C11 C12 -0.2(3) . . . . ?
N1 C10 C11 C3 2.5(3) . . . . ?
C19 C10 C11 C3 -178.9(2) . . . . ?
N1 C10 C11 C12 -178.6(2) . . . . ?
C19 C10 C11 C12 0.1(4) . . . . ?
C3 C11 C12 C1 -16.8(3) . . . . ?
C10 C11 C12 C1 164.2(2) . . . . ?
C13 C1 C12 C11 152.0(2) . . . . ?
C2 C1 C12 C11 26.4(2) . . . . ?
C12 C1 C13 C18 -173.9(2) . . . . ?
C2 C1 C13 C18 -53.1(3) . . . . ?
C12 C1 C13 C14 8.7(4) . . . . ?
C2 C1 C13 C14 129.5(3) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
C1 C13 C14 C15 178.2(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C16 Cl1 178.9(3) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
Cl1 C16 C17 C18 -177.9(2) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C1 C13 C18 C17 -177.3(2) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C20 O1 C19 O2 1.4(3) . . . . ?
C20 O1 C19 C10 -179.62(18) . . . . ?
N1 C10 C19 O2 14.5(3) . . . . ?
C11 C10 C19 O2 -164.2(2) . . . . ?
N1 C10 C19 O1 -164.42(19) . . . . ?
C11 C10 C19 O1 16.8(3) . . . . ?
C19 O1 C20 C21 -168.04(19) . . . . ?
O1 C20 C21 C26 130.7(2) . . . . ?
O1 C20 C21 C22 -49.9(3) . . . . ?
C26 C21 C22 C23 -1.6(4) . . . . ?
C20 C21 C22 C23 179.0(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C20 C21 C26 C25 -180.0(2) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 Cl1 0.95 2.93 3.518(3) 121.3 1_556
C20 H20B O2 0.99 2.55 3.383(3) 141.9 2_656

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate, Hexane'
####################################################################### 
# 
# 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_17111
_database_code_depnum_ccdc_archive 'CCDC 1553212'
_audit_update_record             
;
2017-05-30 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
#_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic        
'ethyl 2-(4-chlorophenyl)-3-methyl-2,3-dihydro-1H-cyclopenta[c]quinoline-4-carboxylate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Cl N O2'
_chemical_formula_sum            'C22 H20 Cl N O2'
_chemical_formula_weight         365.84

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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   8.1448(13)
_cell_length_b                   10.1417(16)
_cell_length_c                   12.1318(19)
_cell_angle_alpha                107.878(3)
_cell_angle_beta                 104.781(3)
_cell_angle_gamma                99.492(3)
_cell_volume                     889.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4628
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.55

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015c)'
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23600
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5374
_reflns_number_gt                3878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2016)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_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)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5374
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Cl1 Cl -0.19680(5) 0.22348(4) 0.94769(4) 0.02391(12) Uani 1 1 d . . . . .
O1 O 0.68778(15) 0.69645(11) 0.81811(10) 0.0200(2) Uani 1 1 d . . . . .
O2 O 0.87015(16) 0.75442(12) 0.71966(11) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.76874(17) 0.47443(13) 0.56267(11) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.4604(2) 0.28776(16) 0.54583(14) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.52367(19) 0.42367(15) 0.63462(14) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.67974(19) 0.51485(15) 0.63891(14) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.8082(2) 0.29542(16) 0.39756(14) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.9127 0.3604 0.4054 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7523(2) 0.16015(17) 0.30955(15) 0.0195(3) Uani 1 1 d . . . . .
H5 H 0.8183 0.1321 0.2563 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5975(2) 0.06146(17) 0.29682(15) 0.0210(3) Uani 1 1 d . . . . .
H6 H 0.5610 -0.0319 0.2352 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4996(2) 0.09925(17) 0.37249(15) 0.0196(3) Uani 1 1 d . . . . .
H7 H 0.3961 0.0322 0.3633 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5535(2) 0.23902(16) 0.46473(14) 0.0160(3) Uani 1 1 d . . . . .
C9 C 0.7095(2) 0.33837(16) 0.47714(14) 0.0153(3) Uani 1 1 d . . . . .
C10 C 0.2914(2) 0.20826(16) 0.55164(15) 0.0180(3) Uani 1 1 d . . . . .
H10A H 0.3120 0.1386 0.5922 0.022 Uiso 1 1 calc R U . . .
H10B H 0.2036 0.1570 0.4689 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2314(2) 0.33117(16) 0.62906(14) 0.0166(3) Uani 1 1 d . . . . .
H11 H 0.1680 0.3735 0.5722 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4071(2) 0.44611(16) 0.71509(14) 0.0155(3) Uani 1 1 d . . . . .
H12 H 0.3897 0.5450 0.7350 0.019 Uiso 1 1 calc R U . . .
C13 C 0.1114(2) 0.29435(16) 0.69810(14) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.0647(2) 0.15918(17) 0.70514(15) 0.0187(3) Uani 1 1 d . . . . .
H14 H 0.0997 0.0820 0.6581 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0323(2) 0.13539(17) 0.78000(15) 0.0205(3) Uani 1 1 d . . . . .
H15 H -0.0627 0.0430 0.7844 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0839(2) 0.24800(17) 0.84781(15) 0.0181(3) Uani 1 1 d . . . . .
C17 C -0.0455(2) 0.38254(17) 0.83894(15) 0.0195(3) Uani 1 1 d . . . . .
H17 H -0.0851 0.4584 0.8834 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0512(2) 0.40391(17) 0.76444(15) 0.0188(3) Uani 1 1 d . . . . .
H18 H 0.0774 0.4956 0.7581 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4869(2) 0.41947(17) 0.83264(14) 0.0192(3) Uani 1 1 d . . . . .
H19A H 0.4104 0.4340 0.8834 0.029 Uiso 1 1 calc R U . . .
H19B H 0.6036 0.4867 0.8782 0.029 Uiso 1 1 calc R U . . .
H19C H 0.4978 0.3207 0.8115 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7580(2) 0.66777(16) 0.72816(14) 0.0168(3) Uani 1 1 d . . . . .
C21 C 0.7471(2) 0.84297(16) 0.90605(15) 0.0204(3) Uani 1 1 d . . . . .
H21A H 0.7343 0.9115 0.8633 0.025 Uiso 1 1 calc R U . . .
H21B H 0.8724 0.8653 0.9554 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6334(3) 0.85342(19) 0.98677(16) 0.0270(4) Uani 1 1 d . . . . .
H22A H 0.5096 0.8286 0.9364 0.041 Uiso 1 1 calc R U . . .
H22B H 0.6669 0.9517 1.0466 0.041 Uiso 1 1 calc R U . . .
H22C H 0.6495 0.7867 1.0299 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C16 1.7477(15) . ?
O1 C20 1.3345(18) . ?
O1 C21 1.4514(18) . ?
O2 C20 1.2068(18) . ?
N1 C3 1.3252(19) . ?
N1 C9 1.3636(19) . ?
C1 C2 1.377(2) . ?
C1 C8 1.412(2) . ?
C1 C10 1.506(2) . ?
C2 C3 1.422(2) . ?
C2 C12 1.521(2) . ?
C3 C20 1.508(2) . ?
C4 C5 1.370(2) . ?
C4 C9 1.422(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(2) . ?
C10 C11 1.546(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.512(2) . ?
C11 C12 1.561(2) . ?
C11 H11 1.0000 . ?
C12 C19 1.533(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.396(2) . ?
C13 C18 1.398(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C17 C18 1.382(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.503(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C20 O1 C21 116.54(12) . . ?
C3 N1 C9 118.56(13) . . ?
C2 C1 C8 120.26(14) . . ?
C2 C1 C10 111.44(13) . . ?
C8 C1 C10 128.31(14) . . ?
C1 C2 C3 118.49(14) . . ?
C1 C2 C12 109.99(13) . . ?
C3 C2 C12 131.50(14) . . ?
N1 C3 C2 123.10(14) . . ?
N1 C3 C20 113.30(13) . . ?
C2 C3 C20 123.58(13) . . ?
C5 C4 C9 119.84(15) . . ?
C5 C4 H4 120.1 . . ?
C9 C4 H4 120.1 . . ?
C4 C5 C6 120.94(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.70(15) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.91(15) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C1 C8 C7 123.86(14) . . ?
C1 C8 C9 116.91(14) . . ?
C7 C8 C9 119.23(14) . . ?
N1 C9 C4 117.99(14) . . ?
N1 C9 C8 122.63(14) . . ?
C4 C9 C8 119.38(14) . . ?
C1 C10 C11 102.30(12) . . ?
C1 C10 H10A 111.3 . . ?
C11 C10 H10A 111.3 . . ?
C1 C10 H10B 111.3 . . ?
C11 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C13 C11 C10 117.95(12) . . ?
C13 C11 C12 112.67(12) . . ?
C10 C11 C12 104.03(12) . . ?
C13 C11 H11 107.2 . . ?
C10 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
C2 C12 C19 110.35(12) . . ?
C2 C12 C11 101.46(12) . . ?
C19 C12 C11 112.74(12) . . ?
C2 C12 H12 110.7 . . ?
C19 C12 H12 110.7 . . ?
C11 C12 H12 110.7 . . ?
C14 C13 C18 117.83(14) . . ?
C14 C13 C11 123.85(14) . . ?
C18 C13 C11 118.22(13) . . ?
C15 C14 C13 121.21(14) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.18(14) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.94(14) . . ?
C15 C16 Cl1 120.18(12) . . ?
C17 C16 Cl1 118.88(12) . . ?
C18 C17 C16 118.91(14) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 121.84(14) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 O1 123.76(14) . . ?
O2 C20 C3 124.42(14) . . ?
O1 C20 C3 111.82(12) . . ?
O1 C21 C22 106.61(13) . . ?
O1 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C8 C1 C2 C3 2.7(2) . . . . ?
C10 C1 C2 C3 -177.90(12) . . . . ?
C8 C1 C2 C12 -176.07(13) . . . . ?
C10 C1 C2 C12 3.37(17) . . . . ?
C9 N1 C3 C2 -1.0(2) . . . . ?
C9 N1 C3 C20 -179.57(12) . . . . ?
C1 C2 C3 N1 -1.1(2) . . . . ?
C12 C2 C3 N1 177.32(14) . . . . ?
C1 C2 C3 C20 177.36(13) . . . . ?
C12 C2 C3 C20 -4.2(2) . . . . ?
C9 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C2 C1 C8 C7 178.43(14) . . . . ?
C10 C1 C8 C7 -0.9(2) . . . . ?
C2 C1 C8 C9 -2.2(2) . . . . ?
C10 C1 C8 C9 178.49(14) . . . . ?
C6 C7 C8 C1 179.37(15) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C3 N1 C9 C4 -178.74(13) . . . . ?
C3 N1 C9 C8 1.5(2) . . . . ?
C5 C4 C9 N1 -179.34(13) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
C1 C8 C9 N1 0.1(2) . . . . ?
C7 C8 C9 N1 179.51(13) . . . . ?
C1 C8 C9 C4 -179.71(13) . . . . ?
C7 C8 C9 C4 -0.3(2) . . . . ?
C2 C1 C10 C11 17.25(16) . . . . ?
C8 C1 C10 C11 -163.37(15) . . . . ?
C1 C10 C11 C13 -155.67(13) . . . . ?
C1 C10 C11 C12 -30.06(14) . . . . ?
C1 C2 C12 C19 97.50(15) . . . . ?
C3 C2 C12 C19 -81.01(19) . . . . ?
C1 C2 C12 C11 -22.23(15) . . . . ?
C3 C2 C12 C11 159.26(14) . . . . ?
C13 C11 C12 C2 160.66(11) . . . . ?
C10 C11 C12 C2 31.77(13) . . . . ?
C13 C11 C12 C19 42.64(17) . . . . ?
C10 C11 C12 C19 -86.25(14) . . . . ?
C10 C11 C13 C14 6.1(2) . . . . ?
C12 C11 C13 C14 -115.15(17) . . . . ?
C10 C11 C13 C18 -177.58(14) . . . . ?
C12 C11 C13 C18 61.16(18) . . . . ?
C18 C13 C14 C15 -2.7(2) . . . . ?
C11 C13 C14 C15 173.61(15) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C14 C15 C16 Cl1 -177.07(12) . . . . ?
C15 C16 C17 C18 -2.4(2) . . . . ?
Cl1 C16 C17 C18 176.93(12) . . . . ?
C16 C17 C18 C13 -0.1(2) . . . . ?
C14 C13 C18 C17 2.6(2) . . . . ?
C11 C13 C18 C17 -173.96(14) . . . . ?
C21 O1 C20 O2 2.8(2) . . . . ?
C21 O1 C20 C3 -176.97(12) . . . . ?
N1 C3 C20 O2 12.5(2) . . . . ?
C2 C3 C20 O2 -166.08(14) . . . . ?
N1 C3 C20 O1 -167.71(12) . . . . ?
C2 C3 C20 O1 13.7(2) . . . . ?
C20 O1 C21 C22 172.55(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21A Cl1 0.99 2.92 3.6687(17) 133.5 1_665

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
