# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_nq373c
_database_code_depnum_ccdc_archive 'CCDC 1970564'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;Univ Grenoble Alpes, CEA, CNRS, IRIG, SYMMES
France
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cl2 Co N6'
_chemical_formula_weight         470.22

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4767(3)
_cell_length_b                   14.4574(2)
_cell_length_c                   8.89585(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.3316(15)
_cell_angle_gamma                90
_cell_volume                     1958.20(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8516
_cell_measurement_theta_min      2.6680
_cell_measurement_theta_max      32.2130

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.129
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 0 0.0561 -0.0000 1.0000 -0.0000 0.0296 -0.0202 -0.0335
0 -1 0 0.0821 0.0000 -1.0000 0.0000 -0.0296 0.0202 0.0335
1 -2 -2 0.0509 1.0000 -2.0000 -2.0000 -0.0544 -0.0949 0.1530
-2 1 0 0.0896 -2.0000 1.0000 0.0000 -0.0444 -0.0435 -0.0850
1 2 2 0.0939 1.0000 2.0000 2.0000 0.1284 0.1183 -0.1015
2 0 1 0.1213 2.0000 -0.0000 1.0000 0.0901 0.0968 0.0214
1 -1 0 0.1089 1.0000 -1.0000 0.0000 0.0074 0.0319 0.0592
2 0 -1 0.0354 2.0000 -0.0000 -1.0000 0.0580 -0.0502 0.0817
-2 0 1 0.0934 -2.0000 0.0000 1.0000 -0.0580 0.0502 -0.0817
-2 -1 0 0.0962 -2.0000 -1.0000 0.0000 -0.1037 -0.0031 -0.0181
0 0 1 0.0857 -0.0000 0.0000 1.0000 0.0161 0.0735 -0.0302
_exptl_absorpt_coefficient_mu    1.169
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_reflns_number            23481
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5983
_reflns_number_gt                5015
_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       
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171.37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  -37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   67.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  -99.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614   76.0000  -99.0000 99

;
_computing_cell_refinement       
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction        
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_structure_solution    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_computing_structure_refinement  
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_molecular_graphics    
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material  
;
SHELXL-2013 
(Sheldrick, Acta Cryst. A64, 112-122)
;

_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)+(0.0254P)²+1.1223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5983
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24987(2) 0.49733(2) 0.50845(2) 0.01416(5) Uani 1 1 d . . . . .
Cl1 Cl 0.13202(2) 0.38959(2) 0.36157(4) 0.01853(8) Uani 1 1 d . . . . .
Cl2 Cl 0.37261(2) 0.58834(3) 0.67385(4) 0.02226(8) Uani 1 1 d . . . . .
N6 N 0.19311(8) 0.49544(9) 0.70373(13) 0.0165(2) Uani 1 1 d . . . . .
N4 N 0.16310(8) 0.60021(8) 0.41746(13) 0.0150(2) Uani 1 1 d . . . . .
N2 N 0.43226(8) 0.44553(9) 0.38694(14) 0.0175(2) Uani 1 1 d . . . . .
N5 N 0.06467(8) 0.57705(9) 0.58870(14) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.32894(8) 0.38062(8) 0.52317(14) 0.0164(2) Uani 1 1 d . . . . .
N3 N 0.30721(8) 0.54168(8) 0.32826(13) 0.0151(2) Uani 1 1 d . . . . .
C16 C 0.11530(9) 0.53338(10) 0.71281(16) 0.0159(3) Uani 1 1 d . . . . .
C5 C 0.40827(9) 0.37927(10) 0.48327(15) 0.0163(3) Uani 1 1 d . . . . .
C15 C 0.08445(9) 0.61361(9) 0.45626(16) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.38505(10) 0.51399(10) 0.29976(16) 0.0165(3) Uani 1 1 d . . . . .
C17 C 0.07976(11) 0.53062(12) 0.84749(18) 0.0232(3) Uani 1 1 d . . . . .
C11 C 0.17930(10) 0.63768(10) 0.28499(16) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.46933(11) 0.30852(12) 0.53278(18) 0.0229(3) Uani 1 1 d . . . . .
C14 C 0.01844(11) 0.66572(11) 0.36394(18) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.30560(10) 0.30710(11) 0.60146(17) 0.0198(3) Uani 1 1 d . . . . .
C13 C 0.03586(11) 0.70395(11) 0.23152(19) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.36104(11) 0.23542(11) 0.65143(18) 0.0231(3) Uani 1 1 d . . . . .
C7 C 0.42266(11) 0.55353(12) 0.18181(19) 0.0239(3) Uani 1 1 d . . . . .
C10 C 0.26508(10) 0.61251(10) 0.24516(16) 0.0185(3) Uani 1 1 d . . . . .
C19 C 0.20549(11) 0.44593(12) 0.96525(18) 0.0258(3) Uani 1 1 d . . . . .
C20 C 0.23760(11) 0.45446(12) 0.83219(17) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.12459(11) 0.48555(12) 0.97307(18) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.44577(12) 0.23753(12) 0.61856(19) 0.0264(3) Uani 1 1 d . . . . .
C12 C 0.11765(12) 0.69021(12) 0.19043(19) 0.0258(3) Uani 1 1 d . . . . .
C9 C 0.30016(12) 0.65648(12) 0.13185(19) 0.0270(3) Uani 1 1 d . . . . .
C8 C 0.37941(12) 0.62454(13) 0.0987(2) 0.0290(4) Uani 1 1 d . . . . .
H5 H 0.0122(14) 0.5876(13) 0.600(2) 0.027(5) Uiso 1 1 d . . . . .
H9 H 0.2722(13) 0.7086(14) 0.083(2) 0.032(5) Uiso 1 1 d . . . . .
H14 H -0.0354(13) 0.6721(13) 0.393(2) 0.027(5) Uiso 1 1 d . . . . .
H12 H 0.1303(13) 0.7133(13) 0.097(2) 0.029(5) Uiso 1 1 d . . . . .
H2 H 0.4815(13) 0.4393(13) 0.370(2) 0.021(5) Uiso 1 1 d . . . . .
H7 H 0.4779(13) 0.5300(13) 0.164(2) 0.023(5) Uiso 1 1 d . . . . .
H8 H 0.4026(14) 0.6513(15) 0.018(2) 0.038(6) Uiso 1 1 d . . . . .
H18 H 0.1030(13) 0.4822(13) 1.064(2) 0.028(5) Uiso 1 1 d . . . . .
H4 H 0.5248(13) 0.3127(13) 0.505(2) 0.027(5) Uiso 1 1 d . . . . .
H20 H 0.2931(13) 0.4318(13) 0.824(2) 0.024(5) Uiso 1 1 d . . . . .
H1 H 0.2463(13) 0.3097(13) 0.623(2) 0.027(5) Uiso 1 1 d . . . . .
H19 H 0.2389(14) 0.4165(15) 1.053(2) 0.038(6) Uiso 1 1 d . . . . .
H3 H 0.4860(13) 0.1905(14) 0.656(2) 0.029(5) Uiso 1 1 d . . . . .
H2A H 0.3403(13) 0.1873(14) 0.706(2) 0.027(5) Uiso 1 1 d . . . . .
H13 H -0.0088(13) 0.7377(13) 0.169(2) 0.027(5) Uiso 1 1 d . . . . .
H17 H 0.0256(13) 0.5612(13) 0.848(2) 0.027(5) 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
Co1 N3 2.0684(12) . ?
Co1 N4 2.0691(12) . ?
Co1 N1 2.0747(12) . ?
Co1 N6 2.0828(12) . ?
Co1 Cl2 2.5499(4) . ?
Co1 Cl1 2.5701(4) . ?
N6 C16 1.3388(19) . ?
N6 C20 1.3597(19) . ?
N4 C15 1.3375(19) . ?
N4 C11 1.3606(18) . ?
N2 C5 1.3797(19) . ?
N2 C6 1.3827(19) . ?
N2 H2 0.807(19) . ?
N5 C15 1.3750(18) . ?
N5 C16 1.3861(18) . ?
N5 H5 0.85(2) . ?
N1 C5 1.3381(19) . ?
N1 C1 1.3548(19) . ?
N3 C6 1.3362(19) . ?
N3 C10 1.3592(18) . ?
C16 C17 1.406(2) . ?
C5 C4 1.409(2) . ?
C15 C14 1.409(2) . ?
C6 C7 1.409(2) . ?
C17 C18 1.370(2) . ?
C17 H17 0.95(2) . ?
C11 C12 1.381(2) . ?
C11 C10 1.480(2) . ?
C4 C3 1.367(2) . ?
C4 H4 0.94(2) . ?
C14 C13 1.371(2) . ?
C14 H14 0.92(2) . ?
C1 C2 1.368(2) . ?
C1 H1 0.97(2) . ?
C13 C12 1.393(2) . ?
C13 H13 0.943(19) . ?
C2 C3 1.394(2) . ?
C2 H2A 0.94(2) . ?
C7 C8 1.368(2) . ?
C7 H7 0.961(19) . ?
C10 C9 1.382(2) . ?
C19 C20 1.369(2) . ?
C19 C18 1.390(2) . ?
C19 H19 0.96(2) . ?
C20 H20 0.934(19) . ?
C18 H18 0.93(2) . ?
C3 H3 0.94(2) . ?
C12 H12 0.95(2) . ?
C9 C8 1.391(3) . ?
C9 H9 0.94(2) . ?
C8 H8 0.94(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 79.20(5) . . ?
N3 Co1 N1 88.33(5) . . ?
N4 Co1 N1 160.64(5) . . ?
N3 Co1 N6 162.60(5) . . ?
N4 Co1 N6 89.68(5) . . ?
N1 Co1 N6 105.60(5) . . ?
N3 Co1 Cl2 84.75(3) . . ?
N4 Co1 Cl2 102.64(3) . . ?
N1 Co1 Cl2 90.76(3) . . ?
N6 Co1 Cl2 84.69(4) . . ?
N3 Co1 Cl1 99.08(3) . . ?
N4 Co1 Cl1 83.41(3) . . ?
N1 Co1 Cl1 84.03(3) . . ?
N6 Co1 Cl1 92.81(4) . . ?
Cl2 Co1 Cl1 173.411(15) . . ?
C16 N6 C20 116.95(13) . . ?
C16 N6 Co1 124.29(10) . . ?
C20 N6 Co1 118.75(10) . . ?
C15 N4 C11 118.91(12) . . ?
C15 N4 Co1 124.06(9) . . ?
C11 N4 Co1 114.68(10) . . ?
C5 N2 C6 132.17(13) . . ?
C5 N2 H2 113.8(13) . . ?
C6 N2 H2 113.5(13) . . ?
C15 N5 C16 132.59(13) . . ?
C15 N5 H5 113.4(13) . . ?
C16 N5 H5 113.8(13) . . ?
C5 N1 C1 117.84(13) . . ?
C5 N1 Co1 123.64(10) . . ?
C1 N1 Co1 117.51(10) . . ?
C6 N3 C10 118.90(12) . . ?
C6 N3 Co1 125.51(10) . . ?
C10 N3 Co1 115.12(10) . . ?
N6 C16 N5 121.64(13) . . ?
N6 C16 C17 122.24(13) . . ?
N5 C16 C17 116.11(13) . . ?
N1 C5 N2 121.10(13) . . ?
N1 C5 C4 121.57(14) . . ?
N2 C5 C4 117.28(14) . . ?
N4 C15 N5 121.21(13) . . ?
N4 C15 C14 121.70(13) . . ?
N5 C15 C14 117.09(13) . . ?
N3 C6 N2 120.78(13) . . ?
N3 C6 C7 121.78(14) . . ?
N2 C6 C7 117.43(14) . . ?
C18 C17 C16 119.36(15) . . ?
C18 C17 H17 122.3(12) . . ?
C16 C17 H17 118.3(12) . . ?
N4 C11 C12 122.14(14) . . ?
N4 C11 C10 114.97(13) . . ?
C12 C11 C10 122.75(14) . . ?
C3 C4 C5 119.26(15) . . ?
C3 C4 H4 123.1(12) . . ?
C5 C4 H4 117.7(12) . . ?
C13 C14 C15 118.86(15) . . ?
C13 C14 H14 121.8(12) . . ?
C15 C14 H14 119.3(12) . . ?
N1 C1 C2 123.50(15) . . ?
N1 C1 H1 114.7(11) . . ?
C2 C1 H1 121.8(11) . . ?
C14 C13 C12 119.73(15) . . ?
C14 C13 H13 118.7(12) . . ?
C12 C13 H13 121.5(12) . . ?
C1 C2 C3 118.29(15) . . ?
C1 C2 H2A 118.6(12) . . ?
C3 C2 H2A 123.1(12) . . ?
C8 C7 C6 118.64(15) . . ?
C8 C7 H7 122.7(11) . . ?
C6 C7 H7 118.6(11) . . ?
N3 C10 C9 122.02(15) . . ?
N3 C10 C11 114.74(12) . . ?
C9 C10 C11 123.24(14) . . ?
C20 C19 C18 118.43(15) . . ?
C20 C19 H19 121.3(13) . . ?
C18 C19 H19 120.2(13) . . ?
N6 C20 C19 123.94(15) . . ?
N6 C20 H20 114.8(12) . . ?
C19 C20 H20 121.2(12) . . ?
C17 C18 C19 118.97(15) . . ?
C17 C18 H18 121.7(12) . . ?
C19 C18 H18 119.3(12) . . ?
C4 C3 C2 119.25(15) . . ?
C4 C3 H3 121.0(12) . . ?
C2 C3 H3 119.8(12) . . ?
C11 C12 C13 118.66(15) . . ?
C11 C12 H12 119.9(12) . . ?
C13 C12 H12 121.3(12) . . ?
C10 C9 C8 118.58(16) . . ?
C10 C9 H9 120.0(13) . . ?
C8 C9 H9 121.3(12) . . ?
C7 C8 C9 119.97(15) . . ?
C7 C8 H8 120.3(13) . . ?
C9 C8 H8 119.7(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
N5 H5 Cl1 0.85(2) 2.34(2) 3.1903(13) 177.3(18) 3_566
N2 H2 Cl2 0.807(19) 2.39(2) 3.1997(13) 176.7(18) 3_666

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_nq373b
_database_code_depnum_ccdc_archive 'CCDC 1970565'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;Univ Grenoble Alpes, CEA, CNRS, IRIG, SYMMES
France
;
_audit_update_record             
;
2019-12-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cl2 Co N6'
_chemical_formula_weight         470.22

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.3526(14)
_cell_length_b                   18.7885(15)
_cell_length_c                   16.0864(17)
_cell_angle_alpha                90
_cell_angle_beta                 110.170(12)
_cell_angle_gamma                90
_cell_volume                     3788.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2896
_cell_measurement_theta_min      2.7110
_cell_measurement_theta_max      31.0420

_exptl_crystal_description       'triangular prism'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.079
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 1 0.0393 -0.9943 0.0001 1.0003 -0.0017 -0.0010 0.0596
0 2 -1 0.2021 -0.0058 1.9998 -0.9960 0.0178 -0.0842 -0.0225
0 -1 0 0.1523 0.0009 -0.9995 -0.0012 0.0113 0.0360 0.0009
1 2 2 0.0605 1.0045 1.9962 1.9971 -0.1421 -0.0344 0.0005
-1 0 0 0.0552 -0.9983 0.0009 0.0020 0.0387 -0.0132 0.0389
1 0 -1 0.0393 0.9943 -0.0001 -1.0003 0.0017 0.0010 -0.0596
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_reflns_number            11661
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5742
_reflns_number_gt                4160
_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       
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171.37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614 -178.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  -99.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -61.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676   19.0000    0.0000 96

;
_computing_cell_refinement       
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction        
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_structure_solution    
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_computing_structure_refinement  
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_molecular_graphics    
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material  
;
SHELXL-2013 
(Sheldrick, Acta Cryst. A64, 112-122)
;

_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)+(0.0442P)²+3.4193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5742
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51323(4) 0.30951(2) 0.12392(3) 0.01571(12) Uani 1 1 d . . . . .
Cl1 Cl 0.67879(6) 0.33010(5) 0.11319(5) 0.02235(19) Uani 1 1 d . . . . .
Cl2 Cl 0.23873(7) 0.07212(5) -0.15274(6) 0.0287(2) Uani 1 1 d . . . . .
N4 N 0.3868(2) 0.31065(14) 0.00559(17) 0.0137(5) Uani 1 1 d . . . . .
N3 N 0.4712(2) 0.41676(14) 0.11126(17) 0.0154(5) Uani 1 1 d . . . . .
N5 N 0.3683(2) 0.18531(14) -0.01074(17) 0.0176(6) Uani 1 1 d . . . . .
H5 H 0.3217 0.1530 -0.0401 0.021 Uiso 1 1 calc R U . . .
N1 N 0.5345(2) 0.32501(14) 0.25783(18) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.3558(2) 0.37695(16) -0.0295(2) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.5843(2) 0.44610(14) 0.25434(17) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.6368 0.4757 0.2806 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4018(2) 0.43704(16) 0.0311(2) 0.0149(6) Uani 1 1 d . . . . .
C13 C 0.2401(3) 0.32634(19) -0.1642(2) 0.0197(7) Uani 1 1 d . . . . .
H13 H 0.1912 0.3316 -0.2229 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4652(3) 0.08322(18) 0.0601(2) 0.0209(7) Uani 1 1 d . . . . .
H17 H 0.4142 0.0543 0.0179 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4930(3) 0.53943(17) 0.1561(2) 0.0213(7) Uani 1 1 d . . . . .
H7 H 0.5262 0.5741 0.2000 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3756(3) 0.50774(18) 0.0106(2) 0.0199(7) Uani 1 1 d . . . . .
H9 H 0.3273 0.5209 -0.0461 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3425(2) 0.25306(17) -0.0426(2) 0.0154(6) Uani 1 1 d . . . . .
C3 C 0.6179(3) 0.3292(2) 0.4421(2) 0.0252(8) Uani 1 1 d . . . . .
H3 H 0.6484 0.3300 0.5049 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2660(2) 0.25990(19) -0.1288(2) 0.0196(7) Uani 1 1 d . . . . .
H14 H 0.2332 0.2189 -0.1615 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2851(3) 0.38653(19) -0.1146(2) 0.0190(7) Uani 1 1 d . . . . .
H12 H 0.2674 0.4329 -0.1386 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5812(2) 0.38458(17) 0.3005(2) 0.0169(6) Uani 1 1 d . . . . .
N6 N 0.5213(2) 0.20004(14) 0.11886(17) 0.0178(6) Uani 1 1 d . . . . .
C4 C 0.6265(3) 0.38726(19) 0.3938(2) 0.0215(7) Uani 1 1 d . . . . .
H4 H 0.6625 0.4288 0.4226 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4530(3) 0.15741(17) 0.0584(2) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.5154(3) 0.46707(17) 0.1722(2) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.5250(3) 0.26898(18) 0.3081(2) 0.0205(7) Uani 1 1 d . . . . .
H1 H 0.4892 0.2276 0.2787 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6255(3) 0.09676(18) 0.1845(2) 0.0210(7) Uani 1 1 d . . . . .
H19 H 0.6870 0.0773 0.2281 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6071(3) 0.16820(19) 0.1802(2) 0.0208(7) Uani 1 1 d . . . . .
H20 H 0.6571 0.1977 0.2225 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5517(3) 0.05274(19) 0.1233(2) 0.0241(7) Uani 1 1 d . . . . .
H18 H 0.5613 0.0026 0.1255 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4213(3) 0.55916(18) 0.0748(2) 0.0225(7) Uani 1 1 d . . . . .
H8 H 0.4031 0.6079 0.0626 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5641(3) 0.2688(2) 0.3990(2) 0.0240(8) Uani 1 1 d . . . . .
H2A H 0.5548 0.2287 0.4315 0.029 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
Co1 N6 2.063(3) . ?
Co1 N4 2.063(3) . ?
Co1 N3 2.083(3) . ?
Co1 N1 2.094(3) . ?
Co1 Cl1 2.3085(10) . ?
N4 C15 1.343(4) . ?
N4 C11 1.371(4) . ?
N3 C6 1.343(4) . ?
N3 C10 1.358(4) . ?
N5 C15 1.371(4) . ?
N5 C16 1.387(4) . ?
N5 H5 0.8800 . ?
N1 C5 1.349(4) . ?
N1 C1 1.360(4) . ?
C11 C12 1.380(4) . ?
C11 C10 1.479(4) . ?
N2 C6 1.382(4) . ?
N2 C5 1.382(4) . ?
N2 H2 0.8800 . ?
C10 C9 1.384(4) . ?
C13 C14 1.366(5) . ?
C13 C12 1.395(5) . ?
C13 H13 0.9500 . ?
C17 C18 1.373(5) . ?
C17 C16 1.403(4) . ?
C17 H17 0.9500 . ?
C7 C8 1.379(5) . ?
C7 C6 1.397(4) . ?
C7 H7 0.9500 . ?
C9 C8 1.392(5) . ?
C9 H9 0.9500 . ?
C15 C14 1.417(4) . ?
C3 C4 1.368(5) . ?
C3 C2 1.392(5) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C5 C4 1.411(4) . ?
N6 C16 1.345(4) . ?
N6 C20 1.365(4) . ?
C4 H4 0.9500 . ?
C1 C2 1.372(5) . ?
C1 H1 0.9500 . ?
C19 C20 1.362(5) . ?
C19 C18 1.398(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2A 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
N6 Co1 N4 90.64(10) . . ?
N6 Co1 N3 167.64(10) . . ?
N4 Co1 N3 78.03(10) . . ?
N6 Co1 N1 100.89(10) . . ?
N4 Co1 N1 136.49(10) . . ?
N3 Co1 N1 84.40(10) . . ?
N6 Co1 Cl1 95.73(8) . . ?
N4 Co1 Cl1 115.42(7) . . ?
N3 Co1 Cl1 93.63(8) . . ?
N1 Co1 Cl1 105.07(8) . . ?
C15 N4 C11 118.9(3) . . ?
C15 N4 Co1 125.5(2) . . ?
C11 N4 Co1 115.1(2) . . ?
C6 N3 C10 118.7(3) . . ?
C6 N3 Co1 125.0(2) . . ?
C10 N3 Co1 115.9(2) . . ?
C15 N5 C16 132.9(3) . . ?
C15 N5 H5 113.6 . . ?
C16 N5 H5 113.6 . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Co1 121.0(2) . . ?
C1 N1 Co1 119.8(2) . . ?
N4 C11 C12 122.2(3) . . ?
N4 C11 C10 115.1(3) . . ?
C12 C11 C10 122.7(3) . . ?
C6 N2 C5 128.3(3) . . ?
C6 N2 H2 115.9 . . ?
C5 N2 H2 115.9 . . ?
N3 C10 C9 121.9(3) . . ?
N3 C10 C11 113.8(3) . . ?
C9 C10 C11 124.2(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C15 N5 121.9(3) . . ?
N4 C15 C14 121.1(3) . . ?
N5 C15 C14 116.9(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
N1 C5 N2 120.9(3) . . ?
N1 C5 C4 121.6(3) . . ?
N2 C5 C4 117.4(3) . . ?
C16 N6 C20 116.9(3) . . ?
C16 N6 Co1 126.2(2) . . ?
C20 N6 Co1 116.8(2) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N6 C16 N5 121.1(3) . . ?
N6 C16 C17 122.1(3) . . ?
N5 C16 C17 116.7(3) . . ?
N3 C6 N2 118.5(3) . . ?
N3 C6 C7 122.6(3) . . ?
N2 C6 C7 118.9(3) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 N6 124.1(3) . . ?
C19 C20 H20 118.0 . . ?
N6 C20 H20 118.0 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?

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
C14 H14 Cl2 0.95 2.76 3.554(4) 141.5 .
N5 H5 Cl2 0.88 2.33 3.164(3) 157.5 .
N2 H2 Cl2 0.88 2.30 3.157(3) 165.4 3

_refine_diff_density_max         1.441
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.134

_shelxl_version_number           2013-4

