# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1045093'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cl N7'
_chemical_formula_sum            'C14 H12 Cl N7'
_chemical_formula_weight         313.76

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.4818(13)
_cell_length_b                   9.6687(13)
_cell_length_c                   18.0093(18)
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 92.415(15)
_cell_angle_gamma                90.000(11)
_cell_volume                     1475.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3796
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.7

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28302
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         28.72
_reflns_number_total             3796
_reflns_number_gt                2077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       KappaCCD
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.4578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3796
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4248(2) -0.06089(19) 0.24208(9) 0.0473(4) Uani 1 1 d . . .
N2 N 0.3059(2) -0.1872(2) 0.14193(11) 0.0598(5) Uani 1 1 d . . .
N3 N 0.5551(2) -0.13470(19) 0.23841(9) 0.0450(4) Uani 1 1 d . . .
N4 N 0.4355(2) -0.2625(2) 0.13606(10) 0.0568(5) Uani 1 1 d . . .
N5 N 0.6909(2) -0.30642(19) 0.17984(8) 0.0438(4) Uani 1 1 d . . .
N6 N 0.7177(2) -0.39736(18) 0.32464(9) 0.0445(4) Uani 1 1 d . . .
N7 N 0.8437(2) -0.2768(2) 0.05005(10) 0.0616(6) Uani 1 1 d . . .
Cl1 Cl 0.13851(8) 0.00683(8) 0.19984(4) 0.0801(3) Uani 1 1 d . . .
C1 C 0.3079(3) -0.0904(2) 0.19386(13) 0.0497(5) Uani 1 1 d . . .
C2 C 0.5583(2) -0.2336(2) 0.18459(10) 0.0395(5) Uani 1 1 d . . .
C3 C 0.8319(2) -0.2669(2) 0.22424(11) 0.0481(5) Uani 1 1 d . . .
H3A H 0.8407 -0.1669 0.2241 0.058 Uiso 1 1 calc R . .
H3B H 0.9238 -0.3038 0.2007 0.058 Uiso 1 1 calc R . .
C4 C 0.8343(2) -0.3162(2) 0.30377(11) 0.0389(5) Uani 1 1 d . . .
C5 C 0.9588(3) -0.2772(2) 0.35185(13) 0.0538(6) Uani 1 1 d . . .
H5 H 1.0386 -0.2202 0.3354 0.065 Uiso 1 1 calc R . .
C6 C 0.9625(3) -0.3236(3) 0.42366(14) 0.0673(7) Uani 1 1 d . . .
H6 H 1.0442 -0.2981 0.4569 0.081 Uiso 1 1 calc R . .
C7 C 0.8436(3) -0.4083(3) 0.44583(13) 0.0653(7) Uani 1 1 d . . .
H7 H 0.8432 -0.4414 0.4943 0.078 Uiso 1 1 calc R . .
C8 C 0.7255(3) -0.4432(2) 0.39506(12) 0.0536(6) Uani 1 1 d . . .
H8 H 0.6463 -0.5020 0.4102 0.064 Uiso 1 1 calc R . .
C9 C 0.6992(3) -0.4262(2) 0.13089(12) 0.0508(6) Uani 1 1 d . . .
H9A H 0.5940 -0.4643 0.1231 0.061 Uiso 1 1 calc R . .
H9B H 0.7644 -0.4964 0.1554 0.061 Uiso 1 1 calc R . .
C10 C 0.7655(2) -0.3941(2) 0.05600(11) 0.0424(5) Uani 1 1 d . . .
C11 C 0.7484(3) -0.4867(3) -0.00229(13) 0.0596(6) Uani 1 1 d . . .
H11 H 0.6906 -0.5676 0.0030 0.071 Uiso 1 1 calc R . .
C12 C 0.8182(3) -0.4577(3) -0.06843(13) 0.0678(7) Uani 1 1 d . . .
H12 H 0.8094 -0.5192 -0.1081 0.081 Uiso 1 1 calc R . .
C13 C 0.8998(3) -0.3378(3) -0.07464(13) 0.0695(7) Uani 1 1 d . . .
H13 H 0.9482 -0.3155 -0.1185 0.083 Uiso 1 1 calc R . .
C14 C 0.9091(4) -0.2510(3) -0.01497(14) 0.0774(8) Uani 1 1 d . . .
H14 H 0.9643 -0.1686 -0.0197 0.093 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0468(11) 0.0528(11) 0.0426(10) 0.0047(8) 0.0053(8) -0.0040(9)
N2 0.0466(11) 0.0718(14) 0.0598(12) -0.0026(11) -0.0122(9) 0.0003(10)
N3 0.0444(10) 0.0536(11) 0.0369(9) 0.0001(8) 0.0005(7) -0.0058(9)
N4 0.0508(11) 0.0680(13) 0.0503(11) -0.0100(10) -0.0132(9) -0.0002(10)
N5 0.0442(10) 0.0551(11) 0.0322(8) 0.0003(8) 0.0005(7) -0.0001(9)
N6 0.0477(10) 0.0484(11) 0.0372(9) 0.0022(8) 0.0002(7) 0.0005(9)
N7 0.0866(15) 0.0518(12) 0.0481(11) -0.0085(9) 0.0232(10) -0.0110(11)
Cl1 0.0543(4) 0.0791(5) 0.1067(6) 0.0023(4) 0.0004(3) 0.0156(4)
C1 0.0427(12) 0.0527(14) 0.0537(13) 0.0098(11) 0.0019(10) -0.0023(11)
C2 0.0423(11) 0.0470(12) 0.0293(10) 0.0066(9) 0.0018(8) -0.0071(10)
C3 0.0363(11) 0.0615(14) 0.0464(12) 0.0050(10) 0.0016(9) -0.0009(10)
C4 0.0398(11) 0.0356(11) 0.0410(10) -0.0020(9) -0.0009(8) 0.0062(9)
C5 0.0513(13) 0.0482(13) 0.0606(15) -0.0027(11) -0.0122(10) -0.0027(11)
C6 0.0751(18) 0.0693(18) 0.0550(15) -0.0067(13) -0.0275(13) 0.0036(15)
C7 0.087(2) 0.0681(17) 0.0393(13) 0.0055(12) -0.0114(12) 0.0158(15)
C8 0.0605(14) 0.0541(14) 0.0465(13) 0.0073(11) 0.0050(11) 0.0043(12)
C9 0.0581(14) 0.0451(13) 0.0496(13) 0.0064(10) 0.0055(10) 0.0034(11)
C10 0.0458(12) 0.0400(12) 0.0414(11) -0.0001(9) 0.0011(9) 0.0069(10)
C11 0.0710(16) 0.0531(14) 0.0543(14) -0.0086(12) -0.0006(11) -0.0066(13)
C12 0.0825(19) 0.0725(19) 0.0482(14) -0.0190(13) 0.0012(12) 0.0061(15)
C13 0.0859(19) 0.079(2) 0.0454(14) -0.0043(13) 0.0205(12) 0.0023(16)
C14 0.109(2) 0.0662(18) 0.0598(16) -0.0090(13) 0.0355(15) -0.0230(17)

_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
N1 N3 1.320(2) . ?
N1 C1 1.321(3) . ?
N2 C1 1.322(3) . ?
N2 N4 1.327(3) . ?
N3 C2 1.362(3) . ?
N4 C2 1.360(2) . ?
N5 C2 1.333(2) . ?
N5 C9 1.459(3) . ?
N5 C3 1.461(3) . ?
N6 C4 1.329(3) . ?
N6 C8 1.343(3) . ?
N7 C10 1.320(3) . ?
N7 C14 1.340(3) . ?
Cl1 C1 1.724(2) . ?
C3 C4 1.509(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.368(3) . ?
C6 C7 1.371(4) . ?
C7 C8 1.370(3) . ?
C9 C10 1.515(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.381(3) . ?
C12 C13 1.357(4) . ?
C13 C14 1.363(3) . ?

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 N1 C1 117.19(18) . . ?
C1 N2 N4 117.30(18) . . ?
N1 N3 C2 117.20(17) . . ?
N2 N4 C2 116.80(18) . . ?
C2 N5 C9 121.34(17) . . ?
C2 N5 C3 120.03(17) . . ?
C9 N5 C3 118.63(18) . . ?
C4 N6 C8 117.02(18) . . ?
C10 N7 C14 117.3(2) . . ?
N1 C1 N2 127.2(2) . . ?
N1 C1 Cl1 116.43(18) . . ?
N2 C1 Cl1 116.37(17) . . ?
N5 C2 N4 118.41(19) . . ?
N5 C2 N3 117.30(17) . . ?
N4 C2 N3 124.29(19) . . ?
N5 C3 C4 114.50(17) . . ?
N6 C4 C5 122.62(19) . . ?
N6 C4 C3 118.33(17) . . ?
C5 C4 C3 119.03(19) . . ?
C6 C5 C4 119.1(2) . . ?
C5 C6 C7 118.9(2) . . ?
C8 C7 C6 118.6(2) . . ?
N6 C8 C7 123.7(2) . . ?
N5 C9 C10 113.83(18) . . ?
N7 C10 C11 122.1(2) . . ?
N7 C10 C9 117.07(18) . . ?
C11 C10 C9 120.8(2) . . ?
C12 C11 C10 119.2(2) . . ?
C13 C12 C11 118.9(2) . . ?
C12 C13 C14 118.3(2) . . ?
N7 C14 C13 124.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.72
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1045094'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cl3 N7 Zn'
_chemical_formula_sum            'C14 H12 Cl3 N7 Zn'
_chemical_formula_weight         450.03

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.7272(11)
_cell_length_b                   15.956(6)
_cell_length_c                   7.2702(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.601(14)
_cell_angle_gamma                90.00
_cell_volume                     1808.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19306
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         30.03
_reflns_number_total             2715
_reflns_number_gt                1984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0190P)²+3.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2715
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.176
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36253(3) 0.0000 0.48245(6) 0.03188(12) Uani 1 2 d S . .
Cl1 Cl 0.23307(6) 0.0000 0.60119(13) 0.0432(2) Uani 1 2 d S . .
Cl2 Cl 0.46917(6) 0.0000 0.72807(12) 0.0448(2) Uani 1 2 d S . .
Cl3 Cl -0.04014(6) 0.0000 0.26986(15) 0.0507(3) Uani 1 2 d S . .
N1 N 0.30026(17) 0.0000 0.1185(4) 0.0282(6) Uani 1 2 d S . .
N2 N 0.36360(13) 0.12114(13) 0.3850(3) 0.0342(5) Uani 1 1 d . . .
N3 N 0.17548(13) 0.07490(13) 0.1426(3) 0.0364(5) Uani 1 1 d . . .
N4 N 0.09571(13) 0.07456(14) 0.1817(3) 0.0394(5) Uani 1 1 d . . .
C1 C 0.33700(16) 0.07882(16) 0.0596(3) 0.0344(5) Uani 1 1 d . . .
H1A H 0.2996 0.1009 -0.0460 0.041 Uiso 1 1 calc R . .
H1B H 0.3920 0.0668 0.0189 0.041 Uiso 1 1 calc R . .
C2 C 0.34947(15) 0.14481(16) 0.2073(4) 0.0341(5) Uani 1 1 d . . .
C3 C 0.3492(2) 0.22886(19) 0.1574(5) 0.0583(9) Uani 1 1 d . . .
H3 H 0.3404 0.2443 0.0330 0.070 Uiso 1 1 calc R . .
C4 C 0.3621(3) 0.2887(2) 0.2930(7) 0.0789(12) Uani 1 1 d . . .
H4 H 0.3612 0.3452 0.2614 0.095 Uiso 1 1 calc R . .
C5 C 0.3764(3) 0.2650(2) 0.4754(6) 0.0761(11) Uani 1 1 d . . .
H5 H 0.3856 0.3049 0.5692 0.091 Uiso 1 1 calc R . .
C6 C 0.3768(2) 0.1810(2) 0.5167(5) 0.0552(8) Uani 1 1 d . . .
H6 H 0.3865 0.1647 0.6405 0.066 Uiso 1 1 calc R . .
C7 C 0.2149(2) 0.0000 0.1363(4) 0.0293(7) Uani 1 2 d S . .
C8 C 0.0617(2) 0.0000 0.2096(5) 0.0364(8) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0343(2) 0.0336(2) 0.0272(2) 0.000 0.00196(15) 0.000
Cl1 0.0336(4) 0.0547(6) 0.0427(5) 0.000 0.0109(4) 0.000
Cl2 0.0324(4) 0.0743(7) 0.0271(4) 0.000 0.0021(3) 0.000
Cl3 0.0328(5) 0.0709(7) 0.0491(6) 0.000 0.0081(4) 0.000
N1 0.0274(14) 0.0274(14) 0.0297(14) 0.000 0.0035(11) 0.000
N2 0.0349(11) 0.0299(11) 0.0380(12) -0.0061(9) 0.0056(9) -0.0028(9)
N3 0.0305(10) 0.0327(11) 0.0445(12) 0.0001(9) -0.0009(9) 0.0013(9)
N4 0.0320(11) 0.0390(13) 0.0457(13) -0.0033(10) -0.0012(9) 0.0039(9)
C1 0.0351(13) 0.0363(14) 0.0318(12) 0.0070(11) 0.0047(10) -0.0027(11)
C2 0.0282(12) 0.0318(13) 0.0415(14) 0.0046(11) 0.0022(10) -0.0013(10)
C3 0.063(2) 0.0353(16) 0.073(2) 0.0142(15) -0.0039(17) -0.0064(14)
C4 0.090(3) 0.0307(17) 0.110(3) 0.001(2) -0.007(2) -0.0072(17)
C5 0.092(3) 0.0378(18) 0.095(3) -0.0280(19) 0.000(2) -0.0039(18)
C6 0.070(2) 0.0445(17) 0.0507(18) -0.0183(14) 0.0076(16) -0.0036(15)
C7 0.0303(17) 0.0292(17) 0.0266(17) 0.000 -0.0022(13) 0.000
C8 0.0276(17) 0.049(2) 0.0308(18) 0.000 -0.0017(14) 0.000

_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
Zn1 N2 2.060(2) 6 ?
Zn1 N2 2.060(2) . ?
Zn1 Cl2 2.2824(11) . ?
Zn1 Cl1 2.3143(10) . ?
Cl3 C8 1.716(4) . ?
N1 C7 1.366(4) . ?
N1 C1 1.471(3) . ?
N1 C1 1.471(3) 6 ?
N2 C2 1.336(3) . ?
N2 C6 1.349(3) . ?
N3 N4 1.323(3) . ?
N3 C7 1.350(3) . ?
N4 C8 1.331(3) . ?
C1 C2 1.498(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.389(4) . ?
C3 C4 1.368(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N3 1.350(3) 6 ?
C8 N4 1.331(3) 6 ?

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
N2 Zn1 N2 139.61(12) 6 . ?
N2 Zn1 Cl2 103.33(6) 6 . ?
N2 Zn1 Cl2 103.33(6) . . ?
N2 Zn1 Cl1 100.14(6) 6 . ?
N2 Zn1 Cl1 100.14(6) . . ?
Cl2 Zn1 Cl1 107.45(4) . . ?
C7 N1 C1 117.16(15) . . ?
C7 N1 C1 117.16(15) . 6 ?
C1 N1 C1 117.5(3) . 6 ?
C2 N2 C6 118.5(2) . . ?
C2 N2 Zn1 126.16(17) . . ?
C6 N2 Zn1 115.3(2) . . ?
N4 N3 C7 117.2(2) . . ?
N3 N4 C8 116.6(2) . . ?
N1 C1 C2 114.3(2) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N2 C2 C3 121.3(3) . . ?
N2 C2 C1 118.9(2) . . ?
C3 C2 C1 119.7(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C6 C5 122.7(3) . . ?
N2 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N3 C7 N3 124.6(3) 6 . ?
N3 C7 N1 117.69(15) 6 . ?
N3 C7 N1 117.69(15) . . ?
N4 C8 N4 126.8(3) . 6 ?
N4 C8 Cl3 116.51(17) . . ?
N4 C8 Cl3 116.51(17) 6 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1045095'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cd Cl3 N7'
_chemical_formula_sum            'C14 H12 Cd Cl3 N7'
_chemical_formula_weight         497.06

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.881(3)
_cell_length_b                   16.059(3)
_cell_length_c                   7.3571(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.686(9)
_cell_angle_gamma                90.00
_cell_volume                     1870.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1952
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7619
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2210
_reflns_number_gt                1358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+4.0536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2210
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3383(3) 0.0780(3) 0.0511(6) 0.0334(12) Uani 1 1 d . . .
H1A H 0.3015 0.0964 -0.0529 0.040 Uiso 1 1 calc R . .
H1B H 0.3931 0.0662 0.0078 0.040 Uiso 1 1 calc R . .
C2 C 0.3483(3) 0.1490(3) 0.1856(7) 0.0325(12) Uani 1 1 d . . .
C3 C 0.3484(4) 0.2303(4) 0.1245(8) 0.0520(16) Uani 1 1 d . . .
H3 H 0.3406 0.2416 0.0003 0.062 Uiso 1 1 calc R . .
C4 C 0.3598(5) 0.2937(4) 0.2460(11) 0.078(2) Uani 1 1 d . . .
H4 H 0.3594 0.3486 0.2054 0.094 Uiso 1 1 calc R . .
C5 C 0.3718(5) 0.2766(4) 0.4293(10) 0.075(2) Uani 1 1 d . . .
H5 H 0.3792 0.3190 0.5152 0.091 Uiso 1 1 calc R . .
C6 C 0.3726(4) 0.1953(4) 0.4803(8) 0.0551(16) Uani 1 1 d . . .
H6 H 0.3817 0.1829 0.6038 0.066 Uiso 1 1 calc R . .
C7 C 0.2189(4) 0.0000 0.1412(8) 0.0258(16) Uani 1 2 d S . .
C8 C 0.0657(4) 0.0000 0.2129(9) 0.0359(19) Uani 1 2 d S . .
N1 N 0.3040(4) 0.0000 0.1196(7) 0.0283(14) Uani 1 2 d S . .
N2 N 0.3607(3) 0.1315(3) 0.3613(5) 0.0361(11) Uani 1 1 d . . .
N3 N 0.1803(3) -0.0745(3) 0.1509(5) 0.0349(10) Uani 1 1 d . . .
N4 N 0.1004(3) -0.0744(3) 0.1903(5) 0.0375(11) Uani 1 1 d . . .
Cl1 Cl 0.47896(11) 0.0000 0.7323(2) 0.0442(5) Uani 1 2 d S . .
Cl2 Cl 0.23215(11) 0.0000 0.6158(2) 0.0391(5) Uani 1 2 d S . .
Cl3 Cl -0.03725(13) 0.0000 0.2705(3) 0.0537(6) Uani 1 2 d S . .
Cd1 Cd 0.36999(3) 0.0000 0.47124(6) 0.03052(19) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.035(3) 0.030(3) 0.035(3) 0.004(2) 0.006(2) -0.008(2)
C2 0.028(3) 0.026(3) 0.043(3) 0.003(2) -0.002(2) -0.004(2)
C3 0.067(4) 0.030(4) 0.058(4) 0.011(3) -0.006(3) -0.007(3)
C4 0.108(6) 0.030(4) 0.092(5) -0.001(4) -0.015(4) -0.009(4)
C5 0.111(6) 0.033(4) 0.080(5) -0.017(3) -0.010(4) 0.004(4)
C6 0.076(5) 0.041(4) 0.047(3) -0.015(3) -0.003(3) 0.005(4)
C7 0.033(4) 0.021(4) 0.022(3) 0.000 -0.002(3) 0.000
C8 0.025(4) 0.048(6) 0.034(4) 0.000 0.000(3) 0.000
N1 0.036(4) 0.021(3) 0.028(3) 0.000 0.004(2) 0.000
N2 0.041(3) 0.030(3) 0.037(3) -0.005(2) 0.0041(18) -0.001(2)
N3 0.028(3) 0.031(3) 0.045(2) -0.001(2) 0.0013(18) 0.000(2)
N4 0.030(3) 0.039(3) 0.042(2) 0.001(2) 0.0007(18) -0.003(2)
Cl1 0.0311(11) 0.0791(17) 0.0227(9) 0.000 0.0044(7) 0.000
Cl2 0.0315(11) 0.0469(13) 0.0403(10) 0.000 0.0108(8) 0.000
Cl3 0.0333(12) 0.0684(17) 0.0603(13) 0.000 0.0091(9) 0.000
Cd1 0.0344(3) 0.0312(3) 0.0258(3) 0.000 0.0013(2) 0.000

_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
C1 N1 1.471(5) . ?
C1 C2 1.509(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.322(6) . ?
C2 C3 1.382(7) . ?
C3 C4 1.357(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(9) . ?
C5 H5 0.9300 . ?
C6 N2 1.350(7) . ?
C6 H6 0.9300 . ?
C7 N3 1.349(5) . ?
C7 N3 1.349(5) 6 ?
C7 N1 1.373(9) . ?
C8 N4 1.331(5) 6 ?
C8 N4 1.331(5) . ?
C8 Cl3 1.722(7) . ?
N1 C1 1.471(5) 6 ?
N2 Cd1 2.262(4) . ?
N3 N4 1.325(6) . ?
Cl1 Cd1 2.4781(18) . ?
Cl1 Cd1 2.9300(18) 5_656 ?
Cl2 Cd1 2.5108(18) . ?
Cd1 N2 2.262(4) 6 ?
Cd1 Cl1 2.9300(18) 5_656 ?

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
N1 C1 C2 116.1(4) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N2 C2 C3 121.0(5) . . ?
N2 C2 C1 118.8(5) . . ?
C3 C2 C1 120.2(5) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 117.4(6) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
N2 C6 C5 123.6(6) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
N3 C7 N3 125.0(6) . 6 ?
N3 C7 N1 117.5(3) . . ?
N3 C7 N1 117.5(3) 6 . ?
N4 C8 N4 127.6(7) 6 . ?
N4 C8 Cl3 116.2(3) 6 . ?
N4 C8 Cl3 116.2(3) . . ?
C7 N1 C1 115.8(3) . . ?
C7 N1 C1 115.8(3) . 6 ?
C1 N1 C1 116.8(5) . 6 ?
C2 N2 C6 118.4(5) . . ?
C2 N2 Cd1 123.2(3) . . ?
C6 N2 Cd1 118.4(4) . . ?
N4 N3 C7 117.2(5) . . ?
N3 N4 C8 116.3(5) . . ?
Cd1 Cl1 Cd1 98.80(5) . 5_656 ?
N2 Cd1 N2 138.0(2) 6 . ?
N2 Cd1 Cl1 107.33(10) 6 . ?
N2 Cd1 Cl1 107.33(10) . . ?
N2 Cd1 Cl2 96.78(10) 6 . ?
N2 Cd1 Cl2 96.78(10) . . ?
Cl1 Cd1 Cl2 104.44(6) . . ?
N2 Cd1 Cl1 81.33(10) 6 5_656 ?
N2 Cd1 Cl1 81.33(10) . 5_656 ?
Cl1 Cd1 Cl1 81.20(5) . 5_656 ?
Cl2 Cd1 Cl1 174.35(6) . 5_656 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1045096'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cl3 Mn N7'
_chemical_formula_sum            'C14 H12 Cl3 Mn N7'
_chemical_formula_weight         439.60

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.5753(11)
_cell_length_b                   16.0648(10)
_cell_length_c                   7.3196(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.870(7)
_cell_angle_gamma                90.00
_cell_volume                     1824.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1502
_cell_measurement_theta_min      0.994
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10240
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         27.51
_reflns_number_total             2166
_reflns_number_gt                1243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0258P)²+0.7347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2166
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.64988(17) 0.14753(18) 0.3132(4) 0.0352(7) Uani 1 1 d . . .
C2 C 0.6510(2) 0.22927(19) 0.3711(5) 0.0580(10) Uani 1 1 d . . .
H2 H 0.6590 0.2418 0.4955 0.070 Uiso 1 1 calc R . .
C3 C 0.6403(3) 0.2922(2) 0.2435(7) 0.0804(13) Uani 1 1 d . . .
H3 H 0.6417 0.3476 0.2806 0.097 Uiso 1 1 calc R . .
C4 C 0.6276(3) 0.2724(2) 0.0622(6) 0.0753(13) Uani 1 1 d . . .
H4 H 0.6201 0.3139 -0.0262 0.090 Uiso 1 1 calc R . .
C5 C 0.6259(2) 0.1904(2) 0.0126(5) 0.0542(9) Uani 1 1 d . . .
H5 H 0.6168 0.1769 -0.1112 0.065 Uiso 1 1 calc R . .
C6 C 0.66062(19) 0.07843(17) 0.4509(4) 0.0354(8) Uani 1 1 d . . .
H6A H 0.6992 0.0970 0.5538 0.042 Uiso 1 1 calc R . .
H6B H 0.6052 0.0670 0.4966 0.042 Uiso 1 1 calc R . .
C7 C 0.7822(2) 0.0000 0.3579(5) 0.0281(9) Uani 1 2 d S . .
C8 C 0.9376(3) 0.0000 0.2853(6) 0.0365(11) Uani 1 2 d S . .
N1 N 0.63694(14) 0.12822(14) 0.1356(3) 0.0355(6) Uani 1 1 d . . .
N2 N 0.69490(19) 0.0000 0.3788(4) 0.0289(8) Uani 1 2 d S . .
N3 N 0.82146(15) 0.07443(13) 0.3500(3) 0.0366(6) Uani 1 1 d . . .
N4 N 0.90279(16) 0.07429(14) 0.3106(3) 0.0403(7) Uani 1 1 d . . .
Cl1 Cl 1.04220(7) 0.0000 0.22680(18) 0.0537(4) Uani 1 2 d S . .
Cl2 Cl 0.76071(7) 0.0000 -0.10525(15) 0.0435(3) Uani 1 2 d S . .
Cl3 Cl 0.52175(6) 0.0000 -0.22318(14) 0.0422(3) Uani 1 2 d S . .
Mn1 Mn 0.62652(4) 0.0000 0.03968(9) 0.0303(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0306(17) 0.0348(18) 0.040(2) -0.0039(15) 0.0015(15) 0.0057(13)
C2 0.070(3) 0.039(2) 0.062(3) -0.0156(19) -0.011(2) 0.0090(18)
C3 0.106(4) 0.028(2) 0.102(4) -0.004(2) -0.024(3) 0.007(2)
C4 0.101(3) 0.038(2) 0.084(3) 0.021(2) -0.012(3) 0.006(2)
C5 0.072(3) 0.044(2) 0.046(2) 0.0103(18) 0.000(2) 0.0001(19)
C6 0.0354(17) 0.0376(19) 0.0333(18) -0.0071(15) 0.0034(15) 0.0045(13)
C7 0.026(2) 0.032(2) 0.025(2) 0.000 -0.0036(19) 0.000
C8 0.030(2) 0.047(3) 0.033(3) 0.000 0.002(2) 0.000
N1 0.0391(15) 0.0316(14) 0.0360(16) 0.0051(13) 0.0052(13) 0.0028(11)
N2 0.0290(19) 0.0269(18) 0.031(2) 0.000 0.0030(16) 0.000
N3 0.0284(14) 0.0316(14) 0.0494(17) -0.0003(12) 0.0004(13) -0.0035(11)
N4 0.0355(16) 0.0386(16) 0.0459(17) 0.0014(13) -0.0007(13) -0.0014(12)
Cl1 0.0334(7) 0.0672(8) 0.0613(9) 0.000 0.0090(6) 0.000
Cl2 0.0330(6) 0.0556(7) 0.0433(7) 0.000 0.0109(6) 0.000
Cl3 0.0304(6) 0.0699(8) 0.0267(6) 0.000 0.0042(5) 0.000
Mn1 0.0314(4) 0.0334(4) 0.0259(4) 0.000 0.0019(3) 0.000

_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
C1 N1 1.335(3) . ?
C1 C2 1.380(4) . ?
C1 C6 1.499(4) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.346(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.483(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.347(3) . ?
C7 N3 1.347(3) 6 ?
C7 N2 1.380(5) . ?
C8 N4 1.330(3) 6 ?
C8 N4 1.330(3) . ?
C8 Cl1 1.719(4) . ?
N1 Mn1 2.178(2) . ?
N2 C6 1.483(3) 6 ?
N3 N4 1.323(3) . ?
Cl2 Mn1 2.4228(11) . ?
Cl3 Mn1 2.4149(12) . ?
Cl3 Mn1 2.7683(11) 5_655 ?
Mn1 N1 2.178(2) 6 ?
Mn1 Cl3 2.7683(11) 5_655 ?

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
N1 C1 C2 121.2(3) . . ?
N1 C1 C6 118.8(2) . . ?
C2 C1 C6 120.0(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C1 114.4(2) . . ?
N2 C6 H6A 108.7 . . ?
C1 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N3 C7 N3 125.2(4) . 6 ?
N3 C7 N2 117.40(18) . . ?
N3 C7 N2 117.40(18) 6 . ?
N4 C8 N4 127.6(4) 6 . ?
N4 C8 Cl1 116.16(18) 6 . ?
N4 C8 Cl1 116.16(18) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Mn1 122.33(19) . . ?
C5 N1 Mn1 118.9(2) . . ?
C7 N2 C6 115.27(18) . . ?
C7 N2 C6 115.27(18) . 6 ?
C6 N2 C6 116.3(3) . 6 ?
N4 N3 C7 117.1(2) . . ?
N3 N4 C8 116.2(3) . . ?
Mn1 Cl3 Mn1 98.54(4) . 5_655 ?
N1 Mn1 N1 142.10(13) . 6 ?
N1 Mn1 Cl3 106.48(7) . . ?
N1 Mn1 Cl3 106.48(7) 6 . ?
N1 Mn1 Cl2 95.61(6) . . ?
N1 Mn1 Cl2 95.61(6) 6 . ?
Cl3 Mn1 Cl2 101.59(4) . . ?
N1 Mn1 Cl3 83.45(6) . 5_655 ?
N1 Mn1 Cl3 83.45(6) 6 5_655 ?
Cl3 Mn1 Cl3 81.46(4) . 5_655 ?
Cl2 Mn1 Cl3 176.95(5) . 5_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1045097'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Cl3 Co N7'
_chemical_formula_sum            'C14 H12 Cl3 Co N7'
_chemical_formula_weight         443.59

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.4148(7)
_cell_length_b                   16.0564(9)
_cell_length_c                   7.2026(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.494(4)
_cell_angle_gamma                90.00
_cell_volume                     1774.50(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1268
_cell_measurement_theta_min      0.996
_cell_measurement_theta_max      30.02

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10952
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         30.02
_reflns_number_total             2676
_reflns_number_gt                1351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0285P)²+0.7599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2676
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12557(4) 0.0000 0.04518(9) 0.0287(2) Uani 1 2 d S . .
Cl1 Cl 0.02437(7) 0.0000 -0.21888(16) 0.0369(3) Uani 1 2 d S . .
Cl2 Cl 0.25692(7) 0.0000 -0.09746(17) 0.0403(3) Uani 1 2 d S . .
Cl3 Cl 0.54576(7) 0.0000 0.22659(19) 0.0493(4) Uani 1 2 d S . .
N2 N 0.1952(2) 0.0000 0.3766(5) 0.0283(9) Uani 1 2 d S . .
N3 N 0.32325(16) 0.07447(16) 0.3496(4) 0.0342(7) Uani 1 1 d . . .
N1 N 0.13129(15) -0.12357(16) 0.1238(4) 0.0320(7) Uani 1 1 d . . .
N4 N 0.40556(16) 0.07415(16) 0.3117(4) 0.0374(7) Uani 1 1 d . . .
C6 C 0.15985(19) -0.07823(19) 0.4464(4) 0.0305(8) Uani 1 1 d . . .
H6A H 0.1038 -0.0667 0.4919 0.037 Uiso 1 1 calc R . .
H6B H 0.1987 -0.0980 0.5511 0.037 Uiso 1 1 calc R . .
C8 C 0.4398(3) 0.0000 0.2840(6) 0.0335(11) Uani 1 2 d S . .
C7 C 0.2838(3) 0.0000 0.3555(6) 0.0296(11) Uani 1 2 d S . .
C1 C 0.14854(18) -0.1456(2) 0.3029(5) 0.0328(8) Uani 1 1 d . . .
C5 C 0.1196(2) -0.1836(2) -0.0062(5) 0.0508(11) Uani 1 1 d . . .
H5 H 0.1080 -0.1683 -0.1307 0.061 Uiso 1 1 calc R . .
C4 C 0.1241(3) -0.2669(2) 0.0385(7) 0.0676(13) Uani 1 1 d . . .
H4 H 0.1166 -0.3073 -0.0540 0.081 Uiso 1 1 calc R . .
C3 C 0.1400(3) -0.2888(3) 0.2221(8) 0.0752(15) Uani 1 1 d . . .
H3 H 0.1427 -0.3447 0.2560 0.090 Uiso 1 1 calc R . .
C2 C 0.1519(2) -0.2284(2) 0.3550(6) 0.0541(11) Uani 1 1 d . . .
H2 H 0.1622 -0.2429 0.4802 0.065 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0290(3) 0.0300(4) 0.0268(4) 0.000 0.0009(3) 0.000
Cl1 0.0281(6) 0.0581(9) 0.0245(7) 0.000 0.0027(5) 0.000
Cl2 0.0303(6) 0.0539(9) 0.0377(8) 0.000 0.0084(5) 0.000
Cl3 0.0315(6) 0.0641(10) 0.0534(9) 0.000 0.0089(6) 0.000
N2 0.028(2) 0.026(2) 0.032(2) 0.000 0.0062(16) 0.000
N3 0.0286(14) 0.0285(17) 0.0443(19) -0.0002(14) -0.0023(12) -0.0029(12)
N1 0.0325(14) 0.0299(16) 0.0338(17) -0.0041(14) 0.0046(12) -0.0025(12)
N4 0.0310(15) 0.0364(18) 0.044(2) 0.0050(15) -0.0015(13) -0.0044(13)
C6 0.0319(17) 0.034(2) 0.0256(19) 0.0077(16) 0.0023(14) -0.0025(14)
C8 0.029(2) 0.043(3) 0.028(3) 0.000 0.001(2) 0.000
C7 0.030(2) 0.038(3) 0.020(3) 0.000 -0.0027(19) 0.000
C1 0.0222(16) 0.033(2) 0.043(2) 0.0065(18) 0.0007(15) -0.0039(14)
C5 0.062(3) 0.044(3) 0.046(3) -0.015(2) 0.003(2) -0.004(2)
C4 0.087(3) 0.032(2) 0.081(4) -0.027(3) -0.006(3) -0.003(2)
C3 0.088(3) 0.031(3) 0.101(4) 0.005(3) -0.019(3) -0.005(2)
C2 0.060(2) 0.033(2) 0.066(3) 0.015(2) -0.011(2) -0.0049(19)

_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 N1 2.063(3) . ?
Co1 N1 2.063(3) 6 ?
Co1 Cl1 2.3415(12) . ?
Co1 Cl2 2.3564(12) . ?
Co1 Cl1 2.7316(12) 5 ?
Cl1 Co1 2.7316(12) 5 ?
Cl3 C8 1.723(4) . ?
N2 C7 1.388(5) . ?
N2 C6 1.477(3) . ?
N2 C6 1.477(3) 6 ?
N3 N4 1.323(4) . ?
N3 C7 1.344(3) . ?
N1 C1 1.339(4) . ?
N1 C5 1.344(4) . ?
N4 C8 1.325(3) . ?
C6 C1 1.495(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 N4 1.325(3) 6 ?
C7 N3 1.344(3) 6 ?
C1 C2 1.381(5) . ?
C5 C4 1.376(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.367(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.363(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 148.23(16) . 6 ?
N1 Co1 Cl1 103.33(7) . . ?
N1 Co1 Cl1 103.33(7) 6 . ?
N1 Co1 Cl2 95.96(7) . . ?
N1 Co1 Cl2 95.96(7) 6 . ?
Cl1 Co1 Cl2 100.33(5) . . ?
N1 Co1 Cl1 83.69(7) . 5 ?
N1 Co1 Cl1 83.69(7) 6 5 ?
Cl1 Co1 Cl1 81.08(4) . 5 ?
Cl2 Co1 Cl1 178.60(5) . 5 ?
Co1 Cl1 Co1 98.92(4) . 5 ?
C7 N2 C6 115.89(18) . . ?
C7 N2 C6 115.89(18) . 6 ?
C6 N2 C6 116.5(3) . 6 ?
N4 N3 C7 116.6(3) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Co1 121.2(2) . . ?
C5 N1 Co1 119.9(2) . . ?
N3 N4 C8 116.0(3) . . ?
N2 C6 C1 113.7(3) . . ?
N2 C6 H6A 108.8 . . ?
C1 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C8 N4 127.9(4) 6 . ?
N4 C8 Cl3 115.9(2) 6 . ?
N4 C8 Cl3 115.9(2) . . ?
N3 C7 N3 125.7(4) . 6 ?
N3 C7 N2 117.12(19) . . ?
N3 C7 N2 117.12(19) 6 . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C6 118.3(3) . . ?
C2 C1 C6 120.6(3) . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.097
