# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I



_audit_creation_date             2014-06-30T13:52:23-00:00

_audit_creation_method           'WinGX routine CIF_UPDATE'



#==============================================================================



# CHEMICAL DATA



_chemical_name_systematic        
;

       ?

;

_chemical_formula_moiety         'C18 H21 Cl2 N5 Zn'

_chemical_formula_sum            'C18 H21 Cl2 N5 Zn'

_chemical_formula_weight         443.67



#==============================================================================



# CRYSTAL DATA



_symmetry_cell_setting           triclinic

_symmetry_space_group_name_H-M   'P -1'

_symmetry_space_group_name_Hall  '-P 1'

_symmetry_Int_Tables_number      2



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   7.927(1)

_cell_length_b                   10.6150(11)

_cell_length_c                   12.920(2)

_cell_angle_alpha                78.84(1)

_cell_angle_beta                 74.08(2)

_cell_angle_gamma                70.62(1)

_cell_volume                     979.90(17)

_cell_formula_units_Z            2

_cell_measurement_reflns_used    2949

_cell_measurement_theta_min      4.0884

_cell_measurement_theta_max      32.4762

_cell_measurement_temperature    295(3)

_exptl_crystal_description       prism

_exptl_crystal_colour            green

_exptl_crystal_size_max          0.6

_exptl_crystal_size_mid          0.3

_exptl_crystal_size_min          0.2

_exptl_crystal_density_diffrn    1.504

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             456

_exptl_absorpt_coefficient_mu    1.538

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

              Empirical absorption correction using spherical harmonics,

       implemented in SCALE3 ABSPACK scaling algorithm.

;

_exptl_absorpt_correction_T_min  0.57108

_exptl_absorpt_correction_T_max  1



#==============================================================================



# EXPERIMENTAL DATA



_exptl_special_details           
;

       ?
;

_diffrn_ambient_temperature      295(3)

_diffrn_radiation_type           MoK\a

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Xcalibur, Sapphire3'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 16.3426

_diffrn_reflns_number            10999

_diffrn_reflns_av_R_equivalents  0.06

_diffrn_reflns_av_unetI/netI     0.1366

_diffrn_reflns_theta_min         4.1

_diffrn_reflns_theta_max         32.55

_diffrn_reflns_theta_full        32.55

_diffrn_measured_fraction_theta_max 
0.9

_diffrn_measured_fraction_theta_full 
0.9

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -18

_diffrn_reflns_limit_l_max       19



#==============================================================================



# STRUCTURE SOLUTION



_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom



#==============================================================================



# REFINEMENT DATA



_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 > 2σ(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.

;

_reflns_number_total             6397

_reflns_number_gt                2765

_reflns_threshold_expression     >2σ(I)

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_R_factor_all          0.1878

_refine_ls_R_factor_gt           0.0989

_refine_ls_wR_factor_ref         0.3482

_refine_ls_goodness_of_fit_ref   1.012

_refine_ls_restrained_S_all      1.012

_refine_ls_number_reflns         6397

_refine_ls_number_parameters     235

_refine_ls_number_restraints     0

_refine_ls_hydrogen_treatment    noref

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
 calc w=1/[σ²(Fo²)+(0.1934P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_shift/su_max          0

_refine_ls_shift/su_mean         0

_refine_diff_density_max         2.250

_refine_diff_density_min         -0.749

_refine_diff_density_rms         0.222

_refine_ls_extinction_method     none

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 0 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_computing_data_collection       
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

;

_computing_cell_refinement       
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

;

_computing_data_reduction        
;

              CrysAlisPro, Oxford Diffraction Ltd.,

              Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)

              (compiled Jan  5 2010,16:28:46)

;

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'



#==============================================================================



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



loop_

_atom_site_label

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_occupancy

_atom_site_disorder_assembly

_atom_site_disorder_group

_atom_site_type_symbol















































Zn1 0.06258(12) 0.21054(9) 0.53317(7) 0.0427(3) Uani d . 1 . . Zn
Cl1 0.1334(3) 0.0001(2) 0.61271(19) 0.0563(6) Uani d . 1 . . Cl
Cl2 -0.1938(3) 0.3612(2) 0.60503(18) 0.0545(5) Uani d . 1 . . Cl
N1 0.2963(8) 0.3401(6) 0.7389(5) 0.0384(13) Uani d . 1 . . N
N2 0.2275(12) 0.4544(7) 0.6798(6) 0.060(2) Uani d . 1 . . N
N3 0.1913(11) 0.5534(8) 0.7385(6) 0.060(2) Uani d . 1 . . N
C4 0.2352(10) 0.5003(8) 0.8358(6) 0.0406(16) Uani d . 1 . . C
C5 0.3033(11) 0.3634(8) 0.8354(6) 0.0435(17) Uani d . 1 . . C
H5 0.3455 0.3003 0.8905 0.052 Uiso calc R 1 . . H
C6 0.2021(10) 0.5851(8) 0.9217(6) 0.0408(16) Uani d . 1 . . C
C7 0.2565(17) 0.5284(10) 1.0188(8) 0.072(3) Uani d . 1 . . C
H7 0.3179 0.4371 1.0288 0.086 Uiso calc R 1 . . H
C8 0.2190(17) 0.6080(11) 1.0999(8) 0.074(3) Uani d . 1 . . C
H8 0.2594 0.5697 1.1631 0.089 Uiso calc R 1 . . H
C9 0.1261(12) 0.7391(10) 1.0900(8) 0.057(2) Uani d . 1 . . C
H9 0.0989 0.7902 1.1465 0.069 Uiso calc R 1 . . H
C10 0.0713(13) 0.7971(9) 0.9950(7) 0.058(2) Uani d . 1 . . C
H10 0.0083 0.8882 0.9863 0.069 Uiso calc R 1 . . H
C11 0.1109(12) 0.7185(9) 0.9129(7) 0.053(2) Uani d . 1 . . C
H11 0.0735 0.7586 0.849 0.064 Uiso calc R 1 . . H
C12 0.3329(10) 0.2093(7) 0.6991(6) 0.0362(14) Uani d . 1 . . C
H12 0.2145 0.1929 0.7091 0.043 Uiso calc R 1 . . H
C13 0.4456(10) 0.0974(7) 0.7665(5) 0.0358(14) Uani d . 1 . . C
C14 0.6215(11) 0.0922(8) 0.7677(7) 0.0459(18) Uani d . 1 . . C
H14 0.6723 0.1583 0.7261 0.055 Uiso calc R 1 . . H
C15 0.7225(11) -0.0097(9) 0.8297(7) 0.0489(19) Uani d . 1 . . C
H15 0.8404 -0.0119 0.8305 0.059 Uiso calc R 1 . . H
C16 0.6484(12) -0.1085(8) 0.8906(6) 0.0482(19) Uani d . 1 . . C
H16 0.7156 -0.1767 0.9334 0.058 Uiso calc R 1 . . H
C17 0.4755(12) -0.1063(9) 0.8880(7) 0.052(2) Uani d . 1 . . C
H17 0.4271 -0.1744 0.9276 0.062 Uiso calc R 1 . . H
C18 0.3733(11) -0.0037(9) 0.8269(7) 0.0497(19) Uani d . 1 . . C
H18 0.2556 -0.0021 0.8262 0.06 Uiso calc R 1 . . H
C19 0.4248(10) 0.2135(8) 0.5763(6) 0.0411(16) Uani d . 1 . . C
H19A 0.5177 0.2596 0.5605 0.049 Uiso calc R 1 . . H
H19B 0.485 0.1225 0.5576 0.049 Uiso calc R 1 . . H
N20 0.2897(8) 0.2826(6) 0.5105(5) 0.0379(13) Uani d . 1 . . N
H20 0.2463 0.3707 0.5223 0.046 Uiso calc R 1 . . H
C21 0.3786(12) 0.2757(9) 0.3913(6) 0.0489(18) Uani d . 1 . . C
H21A 0.4556 0.1849 0.3794 0.059 Uiso calc R 1 . . H
H21B 0.4552 0.3353 0.3668 0.059 Uiso calc R 1 . . H
C22 0.2286(12) 0.3174(9) 0.3277(6) 0.052(2) Uani d . 1 . . C
H22A 0.1588 0.4108 0.3345 0.062 Uiso calc R 1 . . H
H22B 0.284 0.3083 0.2516 0.062 Uiso calc R 1 . . H
N23 0.1049(10) 0.2320(7) 0.3694(5) 0.0495(16) Uani d . 1 . . N
H23A 0.157 0.1514 0.344 0.059 Uiso calc R 1 . . H
H23B -0.0021 0.2714 0.3489 0.059 Uiso calc R 1 . . H








#==============================================================================



# MOLECULAR GEOMETRY



_geom_special_details            
;

       All s.u.'s (except the s.u. in the dihedral angle between two
      l.s. planes)

       are estimated using the full covariance matrix.  The cell s.u.'s
      are taken

       into account individually in the estimation of s.u.'s in
      distances, angles

       and torsion angles; correlations between s.u.'s in cell
      parameters are only

       used when they are defined by crystal symmetry.  An approximate
      (isotropic)

       treatment of cell s.u.'s is used for estimating s.u.'s involving
      l.s. planes.

;

loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_site_symmetry_2

_geom_bond_distance

_geom_bond_publ_flag


















































Zn1 N23 . 2.029(6) ?
Zn1 N20 . 2.110(6) ?
Zn1 Cl2 . 2.221(2) ?
Zn1 Cl1 . 2.227(2) ?
N1 N2 . 1.335(9) ?
N1 C5 . 1.336(9) ?
N1 C12 . 1.484(9) ?
N2 N3 . 1.324(10) ?
N3 C4 . 1.362(10) ?
C4 C5 . 1.373(11) ?
C4 C6 . 1.476(10) ?
C5 H5 . 0.93 ?
C6 C11 . 1.358(12) ?
C6 C7 . 1.399(12) ?
C7 C8 . 1.380(13) ?
C7 H7 . 0.93 ?
C8 C9 . 1.340(15) ?
C8 H8 . 0.93 ?
C9 C10 . 1.377(13) ?
C9 H9 . 0.93 ?
C10 C11 . 1.380(11) ?
C10 H10 . 0.93 ?
C11 H11 . 0.93 ?
C12 C13 . 1.513(10) ?
C12 C19 . 1.552(10) ?
C12 H12 . 0.98 ?
C13 C14 . 1.381(10) ?
C13 C18 . 1.388(11) ?
C14 C15 . 1.377(11) ?
C14 H14 . 0.93 ?
C15 C16 . 1.378(12) ?
C15 H15 . 0.93 ?
C16 C17 . 1.372(12) ?
C16 H16 . 0.93 ?
C17 C18 . 1.377(12) ?
C17 H17 . 0.93 ?
C18 H18 . 0.93 ?
C19 N20 . 1.464(9) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
N20 C21 . 1.513(9) ?
N20 H20 . 0.91 ?
C21 C22 . 1.526(12) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 N23 . 1.478(11) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
N23 H23A . 0.9 ?
N23 H23B . 0.9 ?



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

























































































N23 Zn1 N20 87.0(3) . . ?
N23 Zn1 Cl2 110.9(2) . . ?
N20 Zn1 Cl2 109.96(17) . . ?
N23 Zn1 Cl1 115.9(2) . . ?
N20 Zn1 Cl1 107.99(18) . . ?
Cl2 Zn1 Cl1 119.94(9) . . ?
N2 N1 C5 111.2(6) . . ?
N2 N1 C12 119.7(6) . . ?
C5 N1 C12 128.6(6) . . ?
N3 N2 N1 107.0(6) . . ?
N2 N3 C4 108.9(7) . . ?
N3 C4 C5 107.5(7) . . ?
N3 C4 C6 121.9(7) . . ?
C5 C4 C6 130.5(7) . . ?
N1 C5 C4 105.4(6) . . ?
N1 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
C11 C6 C7 117.1(7) . . ?
C11 C6 C4 122.3(7) . . ?
C7 C6 C4 120.5(7) . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 121.9(9) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.2(8) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 122.7(8) . . ?
C6 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N1 C12 C13 109.8(5) . . ?
N1 C12 C19 111.0(6) . . ?
C13 C12 C19 112.5(6) . . ?
N1 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C19 C12 H12 107.8 . . ?
C14 C13 C18 119.0(7) . . ?
C14 C13 C12 121.2(6) . . ?
C18 C13 C12 119.8(7) . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 120.3(8) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.1(8) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N20 C19 C12 111.3(6) . . ?
N20 C19 H19A 109.4 . . ?
C12 C19 H19A 109.4 . . ?
N20 C19 H19B 109.4 . . ?
C12 C19 H19B 109.4 . . ?
H19A C19 H19B 108 . . ?
C19 N20 C21 110.6(6) . . ?
C19 N20 Zn1 118.0(5) . . ?
C21 N20 Zn1 103.7(4) . . ?
C19 N20 H20 108 . . ?
C21 N20 H20 108 . . ?
Zn1 N20 H20 108 . . ?
N20 C21 C22 109.0(6) . . ?
N20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N23 C22 C21 110.0(6) . . ?
N23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 N23 Zn1 106.2(4) . . ?
C22 N23 H23A 110.5 . . ?
Zn1 N23 H23A 110.5 . . ?
C22 N23 H23B 110.5 . . ?
Zn1 N23 H23B 110.5 . . ?
H23A N23 H23B 108.7 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag






















































C5 N1 N2 N3 0.7(10) . . . . ?
C12 N1 N2 N3 173.7(7) . . . . ?
N1 N2 N3 C4 -1.0(10) . . . . ?
N2 N3 C4 C5 0.9(10) . . . . ?
N2 N3 C4 C6 -177.0(8) . . . . ?
N2 N1 C5 C4 -0.1(9) . . . . ?
C12 N1 C5 C4 -172.4(7) . . . . ?
N3 C4 C5 N1 -0.4(9) . . . . ?
C6 C4 C5 N1 177.2(8) . . . . ?
N3 C4 C6 C11 6.3(12) . . . . ?
C5 C4 C6 C11 -171.1(9) . . . . ?
N3 C4 C6 C7 -177.0(9) . . . . ?
C5 C4 C6 C7 5.6(13) . . . . ?
C11 C6 C7 C8 -0.9(15) . . . . ?
C4 C6 C7 C8 -177.8(10) . . . . ?
C6 C7 C8 C9 2.0(18) . . . . ?
C7 C8 C9 C10 -2.1(17) . . . . ?
C8 C9 C10 C11 1.0(15) . . . . ?
C7 C6 C11 C10 -0.2(14) . . . . ?
C4 C6 C11 C10 176.7(8) . . . . ?
C9 C10 C11 C6 0.1(15) . . . . ?
N2 N1 C12 C13 168.2(7) . . . . ?
C5 N1 C12 C13 -20.1(10) . . . . ?
N2 N1 C12 C19 43.1(9) . . . . ?
C5 N1 C12 C19 -145.2(7) . . . . ?
N1 C12 C13 C14 -63.8(8) . . . . ?
C19 C12 C13 C14 60.4(9) . . . . ?
N1 C12 C13 C18 117.5(7) . . . . ?
C19 C12 C13 C18 -118.3(7) . . . . ?
C18 C13 C14 C15 -1.5(12) . . . . ?
C12 C13 C14 C15 179.7(7) . . . . ?
C13 C14 C15 C16 0.6(13) . . . . ?
C14 C15 C16 C17 1.0(13) . . . . ?
C15 C16 C17 C18 -1.7(12) . . . . ?
C16 C17 C18 C13 0.8(13) . . . . ?
C14 C13 C18 C17 0.8(12) . . . . ?
C12 C13 C18 C17 179.6(7) . . . . ?
N1 C12 C19 N20 -78.6(7) . . . . ?
C13 C12 C19 N20 157.8(6) . . . . ?
C12 C19 N20 C21 -175.3(6) . . . . ?
C12 C19 N20 Zn1 -56.1(7) . . . . ?
N23 Zn1 N20 C19 -136.1(5) . . . . ?
Cl2 Zn1 N20 C19 112.8(5) . . . . ?
Cl1 Zn1 N20 C19 -19.8(5) . . . . ?
N23 Zn1 N20 C21 -13.3(5) . . . . ?
Cl2 Zn1 N20 C21 -124.5(4) . . . . ?
Cl1 Zn1 N20 C21 103.0(4) . . . . ?
C19 N20 C21 C22 166.4(6) . . . . ?
Zn1 N20 C21 C22 38.8(7) . . . . ?
N20 C21 C22 N23 -56.0(9) . . . . ?
C21 C22 N23 Zn1 41.5(7) . . . . ?
N20 Zn1 N23 C22 -15.1(5) . . . . ?
Cl2 Zn1 N23 C22 95.1(5) . . . . ?
Cl1 Zn1 N23 C22 -123.7(5) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 1011293'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_II



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

       ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C28 H26 Cl2 N6 Zn'

_chemical_formula_sum            'C28 H26 Cl2 N6 Zn'

_chemical_formula_weight         582.82



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source










C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21/c'

_symmetry_space_group_name_Hall  '-P 2ybc'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   8.8955(9)

_cell_length_b                   14.5691(11)

_cell_length_c                   21.5718(19)

_cell_angle_alpha                90.00

_cell_angle_beta                 91.451(8)

_cell_angle_gamma                90.00

_cell_volume                     2794.8(4)

_cell_formula_units_Z            4

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    5517

_cell_measurement_theta_min      2.7906

_cell_measurement_theta_max      30.5929



_exptl_crystal_description       needle

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.50

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.385

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1200

_exptl_absorpt_coefficient_mu    1.098

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6098

_exptl_absorpt_correction_T_max  0.8981

_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'



_exptl_special_details           
;

      321 frames in 7 runs of ω scans. Crystal-detector distance = 55.0
      mm. 

;



_diffrn_ambient_temperature      293(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'

_diffrn_radiation_monochromator  Mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 10.4933

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            20508

_diffrn_reflns_av_R_equivalents  0.0581

_diffrn_reflns_av_sigmaI/netI    0.0628

_diffrn_reflns_limit_h_min       -11

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -18

_diffrn_reflns_limit_k_max       18

_diffrn_reflns_limit_l_min       -28

_diffrn_reflns_limit_l_max       27

_diffrn_reflns_theta_min         2.80

_diffrn_reflns_theta_max         27.48

_reflns_number_total             6399

_reflns_number_gt                4007

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'

_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'

_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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 > 2σ(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)+(0.0656P)²+0.9323P] 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         6399

_refine_ls_number_parameters     334

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.1035

_refine_ls_R_factor_gt           0.0595

_refine_ls_wR_factor_ref         0.1641

_refine_ls_wR_factor_gt          0.1418

_refine_ls_goodness_of_fit_ref   1.071

_refine_ls_restrained_S_all      1.071

_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 0.19817(5) 0.95515(3) 0.25510(2) 0.05073(17) Uani 1 1 d . . .
Cl1 Cl -0.01865(12) 0.90678(7) 0.20870(5) 0.0601(3) Uani 1 1 d . . .
Cl2 Cl 0.28238(17) 0.81998(8) 0.30000(6) 0.0829(4) Uani 1 1 d . . .
N1 N 0.1492(4) 1.0335(2) 0.33195(15) 0.0557(8) Uani 1 1 d . . .
N2 N 0.3943(4) 0.9852(2) 0.20925(17) 0.0587(9) Uani 1 1 d . . .
N3 N 0.1615(3) 1.1081(2) 0.21396(13) 0.0458(7) Uani 1 1 d . . .
N4 N 0.1571(4) 1.2655(2) 0.11462(14) 0.0511(8) Uani 1 1 d . . .
N5 N 0.2729(4) 1.2521(2) 0.07692(17) 0.0670(10) Uani 1 1 d . . .
N6 N 0.3510(4) 1.3280(2) 0.07706(17) 0.0652(10) Uani 1 1 d . . .
C1 C 0.1693(6) 1.0019(3) 0.3897(2) 0.0728(13) Uani 1 1 d . . .
H1 H 0.2107 0.9439 0.3957 0.087 Uiso 1 1 calc R . .
C2 C 0.1304(7) 1.0530(4) 0.4409(2) 0.0876(16) Uani 1 1 d . . .
H2 H 0.1430 1.0291 0.4807 0.105 Uiso 1 1 calc R . .
C3 C 0.0736(7) 1.1385(4) 0.4320(2) 0.0885(16) Uani 1 1 d . . .
H3 H 0.0464 1.1737 0.4659 0.106 Uiso 1 1 calc R . .
C4 C 0.0563(6) 1.1730(3) 0.3732(2) 0.0762(14) Uani 1 1 d . . .
H4 H 0.0213 1.2325 0.3667 0.091 Uiso 1 1 calc R . .
C5 C 0.0915(5) 1.1181(3) 0.32387(19) 0.0576(10) Uani 1 1 d . . .
C6 C 0.0614(5) 1.1499(3) 0.25782(18) 0.0589(11) Uani 1 1 d . . .
H6A H -0.0417 1.1351 0.2459 0.071 Uiso 1 1 calc R . .
H6B H 0.0725 1.2160 0.2560 0.071 Uiso 1 1 calc R . .
C7 C 0.3187(5) 1.1419(3) 0.2190(2) 0.0605(11) Uani 1 1 d . . .
H7A H 0.3453 1.1535 0.2622 0.073 Uiso 1 1 calc R . .
H7B H 0.3274 1.1991 0.1965 0.073 Uiso 1 1 calc R . .
C8 C 0.4239(5) 1.0727(3) 0.1933(2) 0.0605(11) Uani 1 1 d . . .
C9 C 0.5440(6) 1.0950(4) 0.1580(3) 0.0908(17) Uani 1 1 d . . .
H9 H 0.5625 1.1557 0.1472 0.109 Uiso 1 1 calc R . .
C10 C 0.6377(6) 1.0252(4) 0.1388(4) 0.114(2) Uani 1 1 d . . .
H10 H 0.7203 1.0389 0.1149 0.137 Uiso 1 1 calc R . .
C11 C 0.6093(6) 0.9375(4) 0.1546(4) 0.104(2) Uani 1 1 d . . .
H11 H 0.6709 0.8900 0.1416 0.124 Uiso 1 1 calc R . .
C12 C 0.4885(5) 0.9204(4) 0.1900(3) 0.0801(15) Uani 1 1 d . . .
H12 H 0.4702 0.8600 0.2015 0.096 Uiso 1 1 calc R . .
C13 C 0.1008(4) 1.1061(3) 0.14980(16) 0.0477(9) Uani 1 1 d . . .
H13A H 0.0212 1.0605 0.1478 0.057 Uiso 1 1 calc R . .
H13B H 0.1800 1.0848 0.1233 0.057 Uiso 1 1 calc R . .
C14 C 0.0378(4) 1.1957(3) 0.12214(16) 0.0493(9) Uani 1 1 d . . .
H14 H -0.0348 1.2204 0.1512 0.059 Uiso 1 1 calc R . .
C15 C -0.0446(5) 1.1786(3) 0.06120(18) 0.0569(11) Uani 1 1 d . . .
C16 C 0.0185(6) 1.1299(3) 0.0133(2) 0.0737(13) Uani 1 1 d . . .
H16 H 0.1152 1.1063 0.0179 0.088 Uiso 1 1 calc R . .
C17 C -0.0631(9) 1.1167(4) -0.0416(2) 0.0967(19) Uani 1 1 d . . .
H17 H -0.0204 1.0834 -0.0735 0.116 Uiso 1 1 calc R . .
C18 C -0.2027(10) 1.1508(5) -0.0498(3) 0.119(3) Uani 1 1 d . . .
H18 H -0.2553 1.1416 -0.0871 0.143 Uiso 1 1 calc R . .
C19 C -0.2661(8) 1.1988(5) -0.0035(3) 0.112(2) Uani 1 1 d . . .
H19 H -0.3630 1.2217 -0.0090 0.135 Uiso 1 1 calc R . .
C20 C -0.1878(6) 1.2142(4) 0.0525(2) 0.0787(14) Uani 1 1 d . . .
H20 H -0.2317 1.2482 0.0837 0.094 Uiso 1 1 calc R . .
C21 C 0.1615(4) 1.3496(3) 0.13944(17) 0.0486(9) Uani 1 1 d . . .
H21 H 0.0946 1.3753 0.1670 0.058 Uiso 1 1 calc R . .
C22 C 0.2866(4) 1.3895(3) 0.11529(17) 0.0505(9) Uani 1 1 d . . .
C23 C 0.3438(4) 1.4839(3) 0.12309(19) 0.0506(9) Uani 1 1 d . . .
C24 C 0.2977(5) 1.5384(3) 0.1709(2) 0.0681(12) Uani 1 1 d . . .
H24 H 0.2348 1.5143 0.2006 0.082 Uiso 1 1 calc R . .
C25 C 0.3445(6) 1.6292(3) 0.1752(2) 0.0745(13) Uani 1 1 d . . .
H25 H 0.3111 1.6663 0.2071 0.089 Uiso 1 1 calc R . .
C26 C 0.4395(6) 1.6638(3) 0.1323(3) 0.0768(14) Uani 1 1 d . . .
H26 H 0.4714 1.7245 0.1351 0.092 Uiso 1 1 calc R . .
C27 C 0.4878(7) 1.6095(4) 0.0852(3) 0.0953(18) Uani 1 1 d . . .
H27 H 0.5527 1.6330 0.0560 0.114 Uiso 1 1 calc R . .
C28 C 0.4402(6) 1.5199(3) 0.0812(3) 0.0831(15) Uani 1 1 d . . .
H28 H 0.4743 1.4830 0.0493 0.100 Uiso 1 1 calc R . .






_geom_special_details            
;

       All s.u.'s (except the s.u. in the dihedral angle between two
      l.s. planes)

       are estimated using the full covariance matrix.  The cell s.u.'s
      are taken

       into account individually in the estimation of s.u.'s in
      distances, angles

       and torsion angles; correlations between s.u.'s in cell
      parameters are only

       used when they are defined by crystal symmetry.  An approximate
      (isotropic)

       treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 2.068(3) . ?
Zn1 N2 2.074(4) . ?
Zn1 Cl1 2.2630(11) . ?
Zn1 Cl2 2.3110(12) . ?
Zn1 N3 2.418(3) . ?
N1 C1 1.336(5) . ?
N1 C5 1.346(5) . ?
N2 C12 1.336(6) . ?
N2 C8 1.348(5) . ?
N3 C6 1.449(5) . ?
N3 C13 1.473(4) . ?
N3 C7 1.483(5) . ?
N4 C21 1.337(5) . ?
N4 N5 1.343(4) . ?
N4 C14 1.482(5) . ?
N5 N6 1.305(5) . ?
N6 C22 1.355(5) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.515(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.492(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.366(7) . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.357(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.535(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.510(5) . ?
C14 H14 0.9800 . ?
C15 C16 1.384(6) . ?
C15 C20 1.384(6) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.345(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.475(5) . ?
C23 C28 1.366(6) . ?
C23 C24 1.372(6) . ?
C24 C25 1.390(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.365(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(7) . ?
C27 H27 0.9300 . ?
C28 H28 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 Zn1 N2 117.56(14) . . ?
N1 Zn1 Cl1 109.38(10) . . ?
N2 Zn1 Cl1 124.94(10) . . ?
N1 Zn1 Cl2 101.94(9) . . ?
N2 Zn1 Cl2 96.45(10) . . ?
Cl1 Zn1 Cl2 100.58(5) . . ?
N1 Zn1 N3 75.90(11) . . ?
N2 Zn1 N3 74.78(12) . . ?
Cl1 Zn1 N3 91.10(8) . . ?
Cl2 Zn1 N3 168.12(8) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Zn1 122.2(3) . . ?
C5 N1 Zn1 119.3(3) . . ?
C12 N2 C8 117.4(4) . . ?
C12 N2 Zn1 122.7(3) . . ?
C8 N2 Zn1 119.6(3) . . ?
C6 N3 C13 113.9(3) . . ?
C6 N3 C7 114.0(3) . . ?
C13 N3 C7 113.5(3) . . ?
C6 N3 Zn1 103.1(2) . . ?
C13 N3 Zn1 111.6(2) . . ?
C7 N3 Zn1 99.2(2) . . ?
C21 N4 N5 111.1(3) . . ?
C21 N4 C14 126.8(3) . . ?
N5 N4 C14 122.0(3) . . ?
N6 N5 N4 107.0(3) . . ?
N5 N6 C22 109.2(3) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 117.3(3) . . ?
C4 C5 C6 120.8(4) . . ?
N3 C6 C5 112.9(3) . . ?
N3 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C8 110.4(3) . . ?
N3 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 121.8(4) . . ?
N2 C8 C7 114.5(4) . . ?
C9 C8 C7 123.6(4) . . ?
C8 C9 C10 118.5(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 118.2(6) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 123.9(5) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N3 C13 C14 118.0(3) . . ?
N3 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N3 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
N4 C14 C15 110.6(3) . . ?
N4 C14 C13 111.8(3) . . ?
C15 C14 C13 111.3(3) . . ?
N4 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 C14 122.5(4) . . ?
C20 C15 C14 118.8(4) . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 119.6(6) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N4 C21 C22 104.6(3) . . ?
N4 C21 H21 127.7 . . ?
C22 C21 H21 127.7 . . ?
N6 C22 C21 108.1(3) . . ?
N6 C22 C23 122.5(4) . . ?
C21 C22 C23 129.3(4) . . ?
C28 C23 C24 118.7(4) . . ?
C28 C23 C22 120.2(4) . . ?
C24 C23 C22 121.1(4) . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.4(5) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag






































































































N2 Zn1 N1 C1 -103.6(4) . . . . ?
Cl1 Zn1 N1 C1 106.1(4) . . . . ?
Cl2 Zn1 N1 C1 0.3(4) . . . . ?
N3 Zn1 N1 C1 -167.7(4) . . . . ?
N2 Zn1 N1 C5 78.1(3) . . . . ?
Cl1 Zn1 N1 C5 -72.2(3) . . . . ?
Cl2 Zn1 N1 C5 -178.0(3) . . . . ?
N3 Zn1 N1 C5 14.0(3) . . . . ?
N1 Zn1 N2 C12 135.9(4) . . . . ?
Cl1 Zn1 N2 C12 -78.9(4) . . . . ?
Cl2 Zn1 N2 C12 28.9(4) . . . . ?
N3 Zn1 N2 C12 -159.3(4) . . . . ?
N1 Zn1 N2 C8 -49.7(3) . . . . ?
Cl1 Zn1 N2 C8 95.5(3) . . . . ?
Cl2 Zn1 N2 C8 -156.8(3) . . . . ?
N3 Zn1 N2 C8 15.0(3) . . . . ?
N1 Zn1 N3 C6 -26.6(2) . . . . ?
N2 Zn1 N3 C6 -150.8(3) . . . . ?
Cl1 Zn1 N3 C6 83.2(2) . . . . ?
Cl2 Zn1 N3 C6 -107.5(4) . . . . ?
N1 Zn1 N3 C13 -149.2(3) . . . . ?
N2 Zn1 N3 C13 86.6(2) . . . . ?
Cl1 Zn1 N3 C13 -39.5(2) . . . . ?
Cl2 Zn1 N3 C13 129.9(4) . . . . ?
N1 Zn1 N3 C7 90.9(2) . . . . ?
N2 Zn1 N3 C7 -33.4(2) . . . . ?
Cl1 Zn1 N3 C7 -159.4(2) . . . . ?
Cl2 Zn1 N3 C7 10.0(5) . . . . ?
C21 N4 N5 N6 -0.6(5) . . . . ?
C14 N4 N5 N6 175.4(3) . . . . ?
N4 N5 N6 C22 0.7(5) . . . . ?
C5 N1 C1 C2 1.1(7) . . . . ?
Zn1 N1 C1 C2 -177.2(4) . . . . ?
N1 C1 C2 C3 -1.6(8) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 2.7(9) . . . . ?
C1 N1 C5 C4 1.4(7) . . . . ?
Zn1 N1 C5 C4 179.7(4) . . . . ?
C1 N1 C5 C6 -176.5(4) . . . . ?
Zn1 N1 C5 C6 1.8(5) . . . . ?
C3 C4 C5 N1 -3.3(8) . . . . ?
C3 C4 C5 C6 174.5(5) . . . . ?
C13 N3 C6 C5 156.3(3) . . . . ?
C7 N3 C6 C5 -71.3(4) . . . . ?
Zn1 N3 C6 C5 35.2(4) . . . . ?
N1 C5 C6 N3 -28.8(5) . . . . ?
C4 C5 C6 N3 153.3(4) . . . . ?
C6 N3 C7 C8 156.7(3) . . . . ?
C13 N3 C7 C8 -70.7(4) . . . . ?
Zn1 N3 C7 C8 47.8(3) . . . . ?
C12 N2 C8 C9 0.9(6) . . . . ?
Zn1 N2 C8 C9 -173.8(4) . . . . ?
C12 N2 C8 C7 -177.1(4) . . . . ?
Zn1 N2 C8 C7 8.3(5) . . . . ?
N3 C7 C8 N2 -42.5(5) . . . . ?
N3 C7 C8 C9 139.6(5) . . . . ?
N2 C8 C9 C10 -0.4(8) . . . . ?
C7 C8 C9 C10 177.4(5) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C12 -0.6(11) . . . . ?
C8 N2 C12 C11 -1.3(8) . . . . ?
Zn1 N2 C12 C11 173.2(5) . . . . ?
C10 C11 C12 N2 1.2(10) . . . . ?
C6 N3 C13 C14 50.2(4) . . . . ?
C7 N3 C13 C14 -82.5(4) . . . . ?
Zn1 N3 C13 C14 166.4(3) . . . . ?
C21 N4 C14 C15 113.4(4) . . . . ?
N5 N4 C14 C15 -61.9(5) . . . . ?
C21 N4 C14 C13 -122.0(4) . . . . ?
N5 N4 C14 C13 62.6(4) . . . . ?
N3 C13 C14 N4 66.1(4) . . . . ?
N3 C13 C14 C15 -169.7(3) . . . . ?
N4 C14 C15 C16 73.5(5) . . . . ?
C13 C14 C15 C16 -51.3(5) . . . . ?
N4 C14 C15 C20 -105.4(4) . . . . ?
C13 C14 C15 C20 129.8(4) . . . . ?
C20 C15 C16 C17 -1.0(7) . . . . ?
C14 C15 C16 C17 -180.0(4) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C17 C18 C19 C20 0.8(11) . . . . ?
C16 C15 C20 C19 1.3(7) . . . . ?
C14 C15 C20 C19 -179.7(5) . . . . ?
C18 C19 C20 C15 -1.2(10) . . . . ?
N5 N4 C21 C22 0.2(4) . . . . ?
C14 N4 C21 C22 -175.5(3) . . . . ?
N5 N6 C22 C21 -0.6(5) . . . . ?
N5 N6 C22 C23 -176.8(4) . . . . ?
N4 C21 C22 N6 0.2(4) . . . . ?
N4 C21 C22 C23 176.1(4) . . . . ?
N6 C22 C23 C28 16.1(6) . . . . ?
C21 C22 C23 C28 -159.2(5) . . . . ?
N6 C22 C23 C24 -166.3(4) . . . . ?
C21 C22 C23 C24 18.4(7) . . . . ?
C28 C23 C24 C25 2.2(7) . . . . ?
C22 C23 C24 C25 -175.5(4) . . . . ?
C23 C24 C25 C26 -1.5(8) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 C28 0.1(9) . . . . ?
C24 C23 C28 C27 -1.8(8) . . . . ?
C22 C23 C28 C27 175.9(5) . . . . ?
C26 C27 C28 C23 0.7(9) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.48

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.591

_refine_diff_density_min         -0.348

_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1011294'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_III



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

       ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C23 H25 Cl2 N5 Ni O, C H4 O'

_chemical_formula_sum            'C24 H29 Cl2 N5 Ni O2'

_chemical_formula_weight         549.13



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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           triclinic

_symmetry_space_group_name_H-M   'P -1'

_symmetry_space_group_name_Hall  '-P 1'



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   6.42170(10)

_cell_length_b                   11.6331(2)

_cell_length_c                   34.4621(8)

_cell_angle_alpha                89.715(2)

_cell_angle_beta                 85.211(2)

_cell_angle_gamma                82.580(2)

_cell_volume                     2543.95(8)

_cell_formula_units_Z            4

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    20777

_cell_measurement_theta_min      2.6618

_cell_measurement_theta_max      30.3904



_exptl_crystal_description       prism

_exptl_crystal_colour            blue

_exptl_crystal_size_max          0.40

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.434

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1144

_exptl_absorpt_coefficient_mu    1.004

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6896

_exptl_absorpt_correction_T_max  0.9063

_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'



_exptl_special_details           
;

      419 frames in 4 runs of ω scans. Crystal-detector distance = 55.0
      mm. 

;



_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'

_diffrn_radiation_monochromator  Mirror

_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 10.4933

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            20188

_diffrn_reflns_av_R_equivalents  0.0170

_diffrn_reflns_av_sigmaI/netI    0.0376

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       6

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -43

_diffrn_reflns_limit_l_max       44

_diffrn_reflns_theta_min         3.21

_diffrn_reflns_theta_max         27.48

_reflns_number_total             11625

_reflns_number_gt                10443

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'

_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'

_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_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 > 2σ(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)+(0.0261P)²+0.9302P] 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         11625

_refine_ls_number_parameters     625

_refine_ls_number_restraints     2

_refine_ls_R_factor_all          0.0399

_refine_ls_R_factor_gt           0.0348

_refine_ls_wR_factor_ref         0.0793

_refine_ls_wR_factor_gt          0.0764

_refine_ls_goodness_of_fit_ref   1.110

_refine_ls_restrained_S_all      1.110

_refine_ls_shift/su_max          0.002

_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






























































































































Ni1 Ni 0.85585(4) 0.241065(19) 0.074924(6) 0.01721(6) Uani 1 1 d . . .
Cl1 Cl 1.18650(7) 0.15406(4) 0.041462(14) 0.02759(11) Uani 1 1 d . . .
Cl2 Cl 0.53497(7) 0.32878(4) 0.111333(14) 0.02564(11) Uani 1 1 d . . .
O1 O 1.0398(2) 0.35565(11) 0.09784(4) 0.0208(3) Uani 1 1 d D . .
H1A H 1.1672(17) 0.3300(19) 0.0932(6) 0.031 Uiso 1 1 d D . .
N1 N 1.0199(3) 0.13670(14) 0.14839(5) 0.0233(3) Uani 1 1 d . . .
N2 N 0.8995(3) 0.12474(13) 0.12020(4) 0.0209(3) Uani 1 1 d . . .
N3 N 0.7879(2) 0.03626(13) 0.12919(4) 0.0203(3) Uani 1 1 d . . .
N4 N 0.6863(2) 0.13250(13) 0.04770(4) 0.0190(3) Uani 1 1 d . . .
H4B H 0.5449 0.1606 0.0534 0.023 Uiso 1 1 calc R . .
N5 N 0.7843(2) 0.33701(13) 0.02588(4) 0.0197(3) Uani 1 1 d . . .
C1 C 0.8367(3) -0.00759(16) 0.16406(5) 0.0232(4) Uani 1 1 d . . .
H1 H 0.7804 -0.0697 0.1774 0.028 Uiso 1 1 calc R . .
C2 C 0.9851(3) 0.05659(16) 0.17618(5) 0.0218(4) Uani 1 1 d . . .
C3 C 1.1039(3) 0.04560(16) 0.21103(5) 0.0237(4) Uani 1 1 d . . .
C4 C 1.0517(4) -0.02859(17) 0.24090(6) 0.0292(5) Uani 1 1 d . . .
H4 H 0.9359 -0.0710 0.2392 0.035 Uiso 1 1 calc R . .
C5 C 1.1673(4) -0.04118(18) 0.27320(6) 0.0335(5) Uani 1 1 d . . .
H5 H 1.1296 -0.0917 0.2936 0.040 Uiso 1 1 calc R . .
C6 C 1.3363(4) 0.01893(19) 0.27595(6) 0.0349(5) Uani 1 1 d . . .
H6 H 1.4153 0.0100 0.2981 0.042 Uiso 1 1 calc R . .
C7 C 1.3905(4) 0.0927(2) 0.24617(7) 0.0411(6) Uani 1 1 d . . .
H7 H 1.5075 0.1342 0.2479 0.049 Uiso 1 1 calc R . .
C8 C 1.2748(4) 0.1063(2) 0.21384(6) 0.0354(5) Uani 1 1 d . . .
H8 H 1.3125 0.1573 0.1936 0.042 Uiso 1 1 calc R . .
C9 C 0.6338(3) 0.00113(16) 0.10296(5) 0.0206(4) Uani 1 1 d . . .
H9 H 0.4984 0.0539 0.1079 0.025 Uiso 1 1 calc R . .
C10 C 0.5928(3) -0.12177(16) 0.11282(5) 0.0233(4) Uani 1 1 d . . .
C11 C 0.7426(4) -0.21599(18) 0.10268(6) 0.0337(5) Uani 1 1 d . . .
H11 H 0.8742 -0.2041 0.0896 0.040 Uiso 1 1 calc R . .
C12 C 0.7005(5) -0.32751(19) 0.11158(7) 0.0454(7) Uani 1 1 d . . .
H12 H 0.8030 -0.3918 0.1043 0.054 Uiso 1 1 calc R . .
C13 C 0.5116(5) -0.3455(2) 0.13084(7) 0.0495(8) Uani 1 1 d . . .
H13 H 0.4841 -0.4219 0.1372 0.059 Uiso 1 1 calc R . .
C14 C 0.3629(5) -0.2526(2) 0.14084(7) 0.0458(7) Uani 1 1 d . . .
H14 H 0.2319 -0.2649 0.1541 0.055 Uiso 1 1 calc R . .
C15 C 0.4031(4) -0.1406(2) 0.13172(6) 0.0322(5) Uani 1 1 d . . .
H15 H 0.2990 -0.0767 0.1386 0.039 Uiso 1 1 calc R . .
C16 C 0.7129(3) 0.01109(16) 0.06017(5) 0.0218(4) Uani 1 1 d . . .
H16A H 0.8637 -0.0209 0.0565 0.026 Uiso 1 1 calc R . .
H16B H 0.6335 -0.0348 0.0439 0.026 Uiso 1 1 calc R . .
C17 C 0.7314(3) 0.14551(17) 0.00551(5) 0.0234(4) Uani 1 1 d . . .
H17A H 0.6211 0.1155 -0.0085 0.028 Uiso 1 1 calc R . .
H17B H 0.8690 0.1007 -0.0031 0.028 Uiso 1 1 calc R . .
C18 C 0.7361(3) 0.27155(17) -0.00346(5) 0.0218(4) Uani 1 1 d . . .
C19 C 0.6946(3) 0.31859(19) -0.03938(6) 0.0276(4) Uani 1 1 d . . .
H19 H 0.6613 0.2709 -0.0597 0.033 Uiso 1 1 calc R . .
C20 C 0.7021(3) 0.43571(19) -0.04548(6) 0.0294(5) Uani 1 1 d . . .
H20 H 0.6764 0.4691 -0.0701 0.035 Uiso 1 1 calc R . .
C21 C 0.7472(3) 0.50329(18) -0.01530(6) 0.0278(4) Uani 1 1 d . . .
H21 H 0.7517 0.5841 -0.0186 0.033 Uiso 1 1 calc R . .
C22 C 0.7859(3) 0.45049(17) 0.01997(6) 0.0237(4) Uani 1 1 d . . .
H22 H 0.8148 0.4971 0.0409 0.028 Uiso 1 1 calc R . .
C23 C 1.0150(3) 0.40767(18) 0.13587(6) 0.0289(4) Uani 1 1 d . . .
H23A H 0.8649 0.4306 0.1434 0.043 Uiso 1 1 calc R . .
H23B H 1.0892 0.4762 0.1355 0.043 Uiso 1 1 calc R . .
H23C H 1.0740 0.3517 0.1547 0.043 Uiso 1 1 calc R . .
Ni2 Ni 0.31621(4) 0.780240(19) 0.413812(7) 0.01759(6) Uani 1 1 d . . .
Cl3 Cl 0.58485(7) 0.88891(4) 0.383242(13) 0.02335(10) Uani 1 1 d . . .
Cl4 Cl 0.03922(8) 0.66596(4) 0.440448(16) 0.03026(12) Uani 1 1 d . . .
O2 O 0.0654(2) 0.90737(11) 0.40448(4) 0.0210(3) Uani 1 1 d D . .
H2A H -0.038(3) 0.8768(18) 0.3988(6) 0.032 Uiso 1 1 d D . .
N6 N 0.1491(3) 0.73124(13) 0.33903(5) 0.0227(3) Uani 1 1 d . . .
N7 N 0.2989(3) 0.69951(13) 0.36177(5) 0.0213(3) Uani 1 1 d . . .
N8 N 0.4171(2) 0.60368(13) 0.34682(4) 0.0200(3) Uani 1 1 d . . .
N9 N 0.5493(2) 0.65519(13) 0.42919(4) 0.0197(3) Uani 1 1 d . . .
H9B H 0.6764 0.6843 0.4234 0.024 Uiso 1 1 calc R . .
N10 N 0.3418(2) 0.83700(13) 0.46909(4) 0.0199(3) Uani 1 1 d . . .
C24 C 0.3427(3) 0.57554(17) 0.31317(6) 0.0243(4) Uani 1 1 d . . .
H24 H 0.3975 0.5127 0.2962 0.029 Uiso 1 1 calc R . .
C25 C 0.1715(3) 0.65633(16) 0.30846(5) 0.0204(4) Uani 1 1 d . . .
C26 C 0.0209(3) 0.66903(16) 0.27841(5) 0.0213(4) Uani 1 1 d . . .
C27 C 0.0716(4) 0.61980(19) 0.24163(6) 0.0324(5) Uani 1 1 d . . .
H27 H 0.2062 0.5767 0.2354 0.039 Uiso 1 1 calc R . .
C28 C -0.0756(4) 0.6339(2) 0.21399(6) 0.0418(6) Uani 1 1 d . . .
H28 H -0.0403 0.6009 0.1888 0.050 Uiso 1 1 calc R . .
C29 C -0.2721(4) 0.6951(2) 0.22284(7) 0.0394(6) Uani 1 1 d . . .
H29 H -0.3719 0.7037 0.2038 0.047 Uiso 1 1 calc R . .
C30 C -0.3235(4) 0.74388(19) 0.25930(6) 0.0312(5) Uani 1 1 d . . .
H30 H -0.4591 0.7860 0.2654 0.037 Uiso 1 1 calc R . .
C31 C -0.1782(3) 0.73182(17) 0.28714(6) 0.0239(4) Uani 1 1 d . . .
H31 H -0.2139 0.7662 0.3121 0.029 Uiso 1 1 calc R . .
C32 C 0.6061(3) 0.54795(16) 0.36545(6) 0.0230(4) Uani 1 1 d . . .
H32 H 0.7254 0.5939 0.3589 0.028 Uiso 1 1 calc R . .
C33 C 0.6665(3) 0.42633(17) 0.34872(6) 0.0268(4) Uani 1 1 d . . .
C34 C 0.8566(4) 0.3985(2) 0.32671(7) 0.0438(6) Uani 1 1 d . . .
H34 H 0.9488 0.4555 0.3217 0.053 Uiso 1 1 calc R . .
C35 C 0.9121(5) 0.2864(3) 0.31190(8) 0.0595(8) Uani 1 1 d . . .
H35 H 1.0422 0.2673 0.2967 0.071 Uiso 1 1 calc R . .
C36 C 0.7809(5) 0.2037(2) 0.31911(8) 0.0548(8) Uani 1 1 d . . .
H36 H 0.8197 0.1277 0.3088 0.066 Uiso 1 1 calc R . .
C37 C 0.5930(5) 0.2303(2) 0.34128(7) 0.0455(6) Uani 1 1 d . . .
H37 H 0.5026 0.1725 0.3465 0.055 Uiso 1 1 calc R . .
C38 C 0.5352(4) 0.34199(19) 0.35607(6) 0.0348(5) Uani 1 1 d . . .
H38 H 0.4050 0.3604 0.3713 0.042 Uiso 1 1 calc R . .
C39 C 0.5684(3) 0.54189(16) 0.40959(6) 0.0229(4) Uani 1 1 d . . .
H39A H 0.4377 0.5067 0.4162 0.027 Uiso 1 1 calc R . .
H39B H 0.6864 0.4904 0.4197 0.027 Uiso 1 1 calc R . .
C40 C 0.5242(3) 0.64240(17) 0.47188(5) 0.0242(4) Uani 1 1 d . . .
H40A H 0.6610 0.6107 0.4814 0.029 Uiso 1 1 calc R . .
H40B H 0.4220 0.5873 0.4788 0.029 Uiso 1 1 calc R . .
C41 C 0.4472(3) 0.75807(17) 0.49106(5) 0.0224(4) Uani 1 1 d . . .
C42 C 0.4750(3) 0.78000(19) 0.52975(6) 0.0289(5) Uani 1 1 d . . .
H42 H 0.5527 0.7234 0.5447 0.035 Uiso 1 1 calc R . .
C43 C 0.3884(3) 0.8851(2) 0.54608(6) 0.0322(5) Uani 1 1 d . . .
H43 H 0.4047 0.9014 0.5726 0.039 Uiso 1 1 calc R . .
C44 C 0.2775(3) 0.9664(2) 0.52371(6) 0.0300(5) Uani 1 1 d . . .
H44 H 0.2158 1.0391 0.5345 0.036 Uiso 1 1 calc R . .
C45 C 0.2587(3) 0.93935(18) 0.48519(6) 0.0246(4) Uani 1 1 d . . .
H45 H 0.1841 0.9953 0.4696 0.029 Uiso 1 1 calc R . .
C46 C 0.0758(4) 1.01098(18) 0.38262(7) 0.0336(5) Uani 1 1 d . . .
H46A H 0.1865 1.0524 0.3916 0.050 Uiso 1 1 calc R . .
H46B H -0.0601 1.0604 0.3862 0.050 Uiso 1 1 calc R . .
H46C H 0.1080 0.9915 0.3550 0.050 Uiso 1 1 calc R . .
O3 O 0.4686(5) 0.4136(3) 0.20009(7) 0.1100(11) Uani 1 1 d . . .
H3A H 0.4929 0.3866 0.1774 0.165 Uiso 1 1 calc R . .
C48 C 0.6268(6) 0.3666(3) 0.22271(9) 0.0726(10) Uani 1 1 d . . .
H48A H 0.7305 0.4210 0.2241 0.109 Uiso 1 1 calc R . .
H48B H 0.6962 0.2934 0.2110 0.109 Uiso 1 1 calc R . .
H48C H 0.5656 0.3521 0.2490 0.109 Uiso 1 1 calc R . .
C49 C 0.0031(4) 0.3215(2) 0.44474(10) 0.0573(8) Uani 1 1 d . . .
H49A H 0.0783 0.2453 0.4504 0.086 Uiso 1 1 calc R . .
H49B H -0.0966 0.3129 0.4252 0.086 Uiso 1 1 calc R . .
H49C H -0.0738 0.3550 0.4686 0.086 Uiso 1 1 calc R . .
O4 O 0.1480(3) 0.39466(16) 0.43034(7) 0.0657(6) Uani 1 1 d . . .
H4A H 0.0977 0.4640 0.4350 0.099 Uiso 1 1 calc R . .






_geom_special_details            
;

       All s.u.'s (except the s.u. in the dihedral angle between two
      l.s. planes)

       are estimated using the full covariance matrix.  The cell s.u.'s
      are taken

       into account individually in the estimation of s.u.'s in
      distances, angles

       and torsion angles; correlations between s.u.'s in cell
      parameters are only

       used when they are defined by crystal symmetry.  An approximate
      (isotropic)

       treatment of cell s.u.'s is used for estimating s.u.'s 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






































































































































Ni1 N4 2.0488(15) . ?
Ni1 N5 2.0718(15) . ?
Ni1 N2 2.0733(15) . ?
Ni1 O1 2.0902(13) . ?
Ni1 Cl2 2.4289(5) . ?
Ni1 Cl1 2.4311(5) . ?
O1 C23 1.434(2) . ?
O1 H1A 0.836(9) . ?
N1 N2 1.310(2) . ?
N1 C2 1.358(2) . ?
N2 N3 1.349(2) . ?
N3 C1 1.348(2) . ?
N3 C9 1.491(2) . ?
N4 C16 1.467(2) . ?
N4 C17 1.470(2) . ?
N4 H4B 0.9300 . ?
N5 C22 1.336(2) . ?
N5 C18 1.349(2) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.472(3) . ?
C3 C4 1.388(3) . ?
C3 C8 1.390(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.519(3) . ?
C9 C16 1.528(3) . ?
C9 H9 1.0000 . ?
C10 C15 1.375(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.501(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.383(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Ni2 N10 2.0457(15) . ?
Ni2 N7 2.0465(15) . ?
Ni2 N9 2.0492(15) . ?
Ni2 O2 2.0858(13) . ?
Ni2 Cl3 2.4353(5) . ?
Ni2 Cl4 2.4698(5) . ?
O2 C46 1.424(2) . ?
O2 H2A 0.828(10) . ?
N6 N7 1.307(2) . ?
N6 C25 1.357(2) . ?
N7 N8 1.344(2) . ?
N8 C24 1.348(2) . ?
N8 C32 1.493(2) . ?
N9 C39 1.470(2) . ?
N9 C40 1.475(2) . ?
N9 H9B 0.9300 . ?
N10 C41 1.339(2) . ?
N10 C45 1.343(2) . ?
C24 C25 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.469(3) . ?
C26 C27 1.389(3) . ?
C26 C31 1.398(3) . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.521(3) . ?
C32 C39 1.523(3) . ?
C32 H32 1.0000 . ?
C33 C38 1.383(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.394(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.389(3) . ?
C42 C43 1.378(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O3 C48 1.387(4) . ?
O3 H3A 0.8400 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O4 1.400(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O4 H4A 0.8400 . ?



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




















































































































































































































































N4 Ni1 N5 79.29(6) . . ?
N4 Ni1 N2 91.11(6) . . ?
N5 Ni1 N2 170.40(6) . . ?
N4 Ni1 O1 174.97(6) . . ?
N5 Ni1 O1 96.66(6) . . ?
N2 Ni1 O1 92.92(5) . . ?
N4 Ni1 Cl2 89.94(5) . . ?
N5 Ni1 Cl2 91.73(5) . . ?
N2 Ni1 Cl2 88.22(5) . . ?
O1 Ni1 Cl2 93.18(4) . . ?
N4 Ni1 Cl1 92.36(5) . . ?
N5 Ni1 Cl1 90.49(5) . . ?
N2 Ni1 Cl1 89.92(5) . . ?
O1 Ni1 Cl1 84.65(4) . . ?
Cl2 Ni1 Cl1 177.063(18) . . ?
C23 O1 Ni1 128.07(12) . . ?
C23 O1 H1A 107.5(15) . . ?
Ni1 O1 H1A 109.1(16) . . ?
N2 N1 C2 108.71(15) . . ?
N1 N2 N3 108.30(15) . . ?
N1 N2 Ni1 124.35(12) . . ?
N3 N2 Ni1 126.60(11) . . ?
C1 N3 N2 109.54(14) . . ?
C1 N3 C9 128.90(16) . . ?
N2 N3 C9 121.54(15) . . ?
C16 N4 C17 112.88(14) . . ?
C16 N4 Ni1 116.00(11) . . ?
C17 N4 Ni1 107.54(11) . . ?
C16 N4 H4B 106.6 . . ?
C17 N4 H4B 106.6 . . ?
Ni1 N4 H4B 106.6 . . ?
C22 N5 C18 118.42(16) . . ?
C22 N5 Ni1 128.70(13) . . ?
C18 N5 Ni1 112.85(12) . . ?
N3 C1 C2 105.53(16) . . ?
N3 C1 H1 127.2 . . ?
C2 C1 H1 127.2 . . ?
N1 C2 C1 107.92(16) . . ?
N1 C2 C3 121.44(17) . . ?
C1 C2 C3 130.57(17) . . ?
C4 C3 C8 119.02(18) . . ?
C4 C3 C2 120.54(18) . . ?
C8 C3 C2 120.41(18) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
N3 C9 C10 108.85(15) . . ?
N3 C9 C16 111.30(15) . . ?
C10 C9 C16 111.25(15) . . ?
N3 C9 H9 108.5 . . ?
C10 C9 H9 108.5 . . ?
C16 C9 H9 108.5 . . ?
C15 C10 C11 119.1(2) . . ?
C15 C10 C9 119.67(19) . . ?
C11 C10 C9 121.18(19) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.4(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N4 C16 C9 110.71(15) . . ?
N4 C16 H16A 109.5 . . ?
C9 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 C18 108.89(15) . . ?
N4 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N4 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N5 C18 C19 121.62(18) . . ?
N5 C18 C17 115.64(16) . . ?
C19 C18 C17 122.74(17) . . ?
C18 C19 C20 119.43(18) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.07(19) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 118.38(19) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N5 C22 C21 123.04(18) . . ?
N5 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 Ni2 N7 171.60(6) . . ?
N10 Ni2 N9 81.42(6) . . ?
N7 Ni2 N9 91.77(6) . . ?
N10 Ni2 O2 93.42(6) . . ?
N7 Ni2 O2 93.04(6) . . ?
N9 Ni2 O2 173.74(6) . . ?
N10 Ni2 Cl3 95.13(4) . . ?
N7 Ni2 Cl3 89.67(5) . . ?
N9 Ni2 Cl3 89.30(5) . . ?
O2 Ni2 Cl3 94.72(4) . . ?
N10 Ni2 Cl4 88.66(5) . . ?
N7 Ni2 Cl4 86.60(5) . . ?
N9 Ni2 Cl4 91.57(5) . . ?
O2 Ni2 Cl4 84.73(4) . . ?
Cl3 Ni2 Cl4 176.195(19) . . ?
C46 O2 Ni2 126.62(12) . . ?
C46 O2 H2A 109.3(16) . . ?
Ni2 O2 H2A 110.1(16) . . ?
N7 N6 C25 108.32(15) . . ?
N6 N7 N8 108.88(14) . . ?
N6 N7 Ni2 122.29(12) . . ?
N8 N7 Ni2 128.56(12) . . ?
N7 N8 C24 109.04(15) . . ?
N7 N8 C32 121.93(14) . . ?
C24 N8 C32 128.92(16) . . ?
C39 N9 C40 110.99(15) . . ?
C39 N9 Ni2 117.43(11) . . ?
C40 N9 Ni2 107.76(12) . . ?
C39 N9 H9B 106.7 . . ?
C40 N9 H9B 106.7 . . ?
Ni2 N9 H9B 106.7 . . ?
C41 N10 C45 118.84(16) . . ?
C41 N10 Ni2 113.62(13) . . ?
C45 N10 Ni2 127.47(13) . . ?
N8 C24 C25 105.76(16) . . ?
N8 C24 H24 127.1 . . ?
C25 C24 H24 127.1 . . ?
N6 C25 C24 107.98(16) . . ?
N6 C25 C26 120.49(16) . . ?
C24 C25 C26 131.51(17) . . ?
C27 C26 C31 119.37(18) . . ?
C27 C26 C25 121.51(18) . . ?
C31 C26 C25 119.12(16) . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.06(18) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
N8 C32 C33 108.56(15) . . ?
N8 C32 C39 112.59(16) . . ?
C33 C32 C39 109.69(16) . . ?
N8 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C39 C32 H32 108.6 . . ?
C38 C33 C34 119.4(2) . . ?
C38 C33 C32 120.56(19) . . ?
C34 C33 C32 120.0(2) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 120.3(2) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
N9 C39 C32 113.82(15) . . ?
N9 C39 H39A 108.8 . . ?
C32 C39 H39A 108.8 . . ?
N9 C39 H39B 108.8 . . ?
C32 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N9 C40 C41 110.33(15) . . ?
N9 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N9 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N10 C41 C42 121.76(19) . . ?
N10 C41 C40 116.01(16) . . ?
C42 C41 C40 122.17(18) . . ?
C43 C42 C41 119.0(2) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 119.57(19) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 118.3(2) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N10 C45 C44 122.5(2) . . ?
N10 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 O3 H3A 109.5 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 O4 H4A 109.5 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag














































































































































































N5 Ni1 O1 C23 125.17(15) . . . . ?
N2 Ni1 O1 C23 -55.32(15) . . . . ?
Cl2 Ni1 O1 C23 33.05(15) . . . . ?
Cl1 Ni1 O1 C23 -144.96(15) . . . . ?
C2 N1 N2 N3 -0.7(2) . . . . ?
C2 N1 N2 Ni1 169.91(13) . . . . ?
N4 Ni1 N2 N1 173.46(15) . . . . ?
O1 Ni1 N2 N1 -3.54(15) . . . . ?
Cl2 Ni1 N2 N1 -96.63(15) . . . . ?
Cl1 Ni1 N2 N1 81.10(15) . . . . ?
N4 Ni1 N2 N3 -17.63(15) . . . . ?
O1 Ni1 N2 N3 165.37(15) . . . . ?
Cl2 Ni1 N2 N3 72.28(14) . . . . ?
Cl1 Ni1 N2 N3 -109.99(15) . . . . ?
N1 N2 N3 C1 0.9(2) . . . . ?
Ni1 N2 N3 C1 -169.50(13) . . . . ?
N1 N2 N3 C9 179.44(16) . . . . ?
Ni1 N2 N3 C9 9.1(2) . . . . ?
N5 Ni1 N4 C16 161.54(14) . . . . ?
N2 Ni1 N4 C16 -18.47(13) . . . . ?
Cl2 Ni1 N4 C16 -106.68(13) . . . . ?
Cl1 Ni1 N4 C16 71.49(13) . . . . ?
N5 Ni1 N4 C17 34.11(12) . . . . ?
N2 Ni1 N4 C17 -145.90(12) . . . . ?
Cl2 Ni1 N4 C17 125.89(12) . . . . ?
Cl1 Ni1 N4 C17 -55.94(12) . . . . ?
N4 Ni1 N5 C22 160.58(17) . . . . ?
O1 Ni1 N5 C22 -22.45(17) . . . . ?
Cl2 Ni1 N5 C22 70.96(16) . . . . ?
Cl1 Ni1 N5 C22 -107.12(16) . . . . ?
N4 Ni1 N5 C18 -21.27(13) . . . . ?
O1 Ni1 N5 C18 155.71(13) . . . . ?
Cl2 Ni1 N5 C18 -110.89(13) . . . . ?
Cl1 Ni1 N5 C18 71.04(13) . . . . ?
N2 N3 C1 C2 -0.6(2) . . . . ?
C9 N3 C1 C2 -179.08(18) . . . . ?
N2 N1 C2 C1 0.3(2) . . . . ?
N2 N1 C2 C3 177.66(17) . . . . ?
N3 C1 C2 N1 0.2(2) . . . . ?
N3 C1 C2 C3 -176.81(19) . . . . ?
N1 C2 C3 C4 173.51(19) . . . . ?
C1 C2 C3 C4 -9.8(3) . . . . ?
N1 C2 C3 C8 -8.8(3) . . . . ?
C1 C2 C3 C8 167.9(2) . . . . ?
C8 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C5 178.24(19) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C4 C3 C8 C7 -0.1(3) . . . . ?
C2 C3 C8 C7 -177.9(2) . . . . ?
C1 N3 C9 C10 -21.4(3) . . . . ?
N2 N3 C9 C10 160.31(16) . . . . ?
C1 N3 C9 C16 -144.39(19) . . . . ?
N2 N3 C9 C16 37.3(2) . . . . ?
N3 C9 C10 C15 107.6(2) . . . . ?
C16 C9 C10 C15 -129.42(19) . . . . ?
N3 C9 C10 C11 -73.2(2) . . . . ?
C16 C9 C10 C11 49.8(2) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C12 -179.21(19) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C9 C10 C15 C14 179.80(18) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C17 N4 C16 C9 -171.74(15) . . . . ?
Ni1 N4 C16 C9 63.53(17) . . . . ?
N3 C9 C16 N4 -76.97(19) . . . . ?
C10 C9 C16 N4 161.45(15) . . . . ?
C16 N4 C17 C18 -170.48(15) . . . . ?
Ni1 N4 C17 C18 -41.26(17) . . . . ?
C22 N5 C18 C19 1.8(3) . . . . ?
Ni1 N5 C18 C19 -176.56(15) . . . . ?
C22 N5 C18 C17 -178.35(17) . . . . ?
Ni1 N5 C18 C17 3.3(2) . . . . ?
N4 C17 C18 N5 25.5(2) . . . . ?
N4 C17 C18 C19 -154.69(18) . . . . ?
N5 C18 C19 C20 -0.1(3) . . . . ?
C17 C18 C19 C20 -179.98(19) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C18 N5 C22 C21 -2.2(3) . . . . ?
Ni1 N5 C22 C21 175.83(15) . . . . ?
C20 C21 C22 N5 1.0(3) . . . . ?
N10 Ni2 O2 C46 101.97(16) . . . . ?
N7 Ni2 O2 C46 -83.40(16) . . . . ?
Cl3 Ni2 O2 C46 6.52(15) . . . . ?
Cl4 Ni2 O2 C46 -169.70(15) . . . . ?
C25 N6 N7 N8 -1.0(2) . . . . ?
C25 N6 N7 Ni2 -175.49(12) . . . . ?
N9 Ni2 N7 N6 170.26(15) . . . . ?
O2 Ni2 N7 N6 -5.74(15) . . . . ?
Cl3 Ni2 N7 N6 -100.45(15) . . . . ?
Cl4 Ni2 N7 N6 78.79(15) . . . . ?
N9 Ni2 N7 N8 -3.06(16) . . . . ?
O2 Ni2 N7 N8 -179.06(15) . . . . ?
Cl3 Ni2 N7 N8 86.24(15) . . . . ?
Cl4 Ni2 N7 N8 -94.53(15) . . . . ?
N6 N7 N8 C24 1.4(2) . . . . ?
Ni2 N7 N8 C24 175.48(14) . . . . ?
N6 N7 N8 C32 177.98(16) . . . . ?
Ni2 N7 N8 C32 -8.0(2) . . . . ?
N10 Ni2 N9 C39 153.63(14) . . . . ?
N7 Ni2 N9 C39 -21.42(14) . . . . ?
Cl3 Ni2 N9 C39 -111.07(13) . . . . ?
Cl4 Ni2 N9 C39 65.22(13) . . . . ?
N10 Ni2 N9 C40 27.48(11) . . . . ?
N7 Ni2 N9 C40 -147.57(12) . . . . ?
Cl3 Ni2 N9 C40 122.78(11) . . . . ?
Cl4 Ni2 N9 C40 -60.92(11) . . . . ?
N9 Ni2 N10 C41 -15.28(13) . . . . ?
O2 Ni2 N10 C41 161.16(13) . . . . ?
Cl3 Ni2 N10 C41 -103.79(12) . . . . ?
Cl4 Ni2 N10 C41 76.52(12) . . . . ?
N9 Ni2 N10 C45 167.82(16) . . . . ?
O2 Ni2 N10 C45 -15.75(16) . . . . ?
Cl3 Ni2 N10 C45 79.31(16) . . . . ?
Cl4 Ni2 N10 C45 -100.38(15) . . . . ?
N7 N8 C24 C25 -1.3(2) . . . . ?
C32 N8 C24 C25 -177.48(17) . . . . ?
N7 N6 C25 C24 0.2(2) . . . . ?
N7 N6 C25 C26 178.50(17) . . . . ?
N8 C24 C25 N6 0.7(2) . . . . ?
N8 C24 C25 C26 -177.38(19) . . . . ?
N6 C25 C26 C27 159.63(19) . . . . ?
C24 C25 C26 C27 -22.5(3) . . . . ?
N6 C25 C26 C31 -20.6(3) . . . . ?
C24 C25 C26 C31 157.2(2) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
C25 C26 C27 C28 180.0(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C29 C30 C31 C26 -0.6(3) . . . . ?
C27 C26 C31 C30 0.4(3) . . . . ?
C25 C26 C31 C30 -179.35(18) . . . . ?
N7 N8 C32 C33 164.35(16) . . . . ?
C24 N8 C32 C33 -19.9(3) . . . . ?
N7 N8 C32 C39 42.7(2) . . . . ?
C24 N8 C32 C39 -141.51(19) . . . . ?
N8 C32 C33 C38 -66.7(2) . . . . ?
C39 C32 C33 C38 56.7(2) . . . . ?
N8 C32 C33 C34 114.8(2) . . . . ?
C39 C32 C33 C34 -121.8(2) . . . . ?
C38 C33 C34 C35 0.7(4) . . . . ?
C32 C33 C34 C35 179.1(2) . . . . ?
C33 C34 C35 C36 -0.3(4) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C34 C33 C38 C37 -0.4(3) . . . . ?
C32 C33 C38 C37 -178.8(2) . . . . ?
C36 C37 C38 C33 -0.3(4) . . . . ?
C40 N9 C39 C32 -177.00(15) . . . . ?
Ni2 N9 C39 C32 58.45(19) . . . . ?
N8 C32 C39 N9 -70.2(2) . . . . ?
C33 C32 C39 N9 168.84(16) . . . . ?
C39 N9 C40 C41 -164.80(15) . . . . ?
Ni2 N9 C40 C41 -34.94(17) . . . . ?
C45 N10 C41 C42 -0.9(3) . . . . ?
Ni2 N10 C41 C42 -178.13(15) . . . . ?
C45 N10 C41 C40 176.20(17) . . . . ?
Ni2 N10 C41 C40 -1.0(2) . . . . ?
N9 C40 C41 N10 24.5(2) . . . . ?
N9 C40 C41 C42 -158.33(17) . . . . ?
N10 C41 C42 C43 1.2(3) . . . . ?
C40 C41 C42 C43 -175.73(18) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C41 N10 C45 C44 -0.1(3) . . . . ?
Ni2 N10 C45 C44 176.68(14) . . . . ?
C43 C44 C45 N10 0.8(3) . . . . ?



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







O1 H1A Cl2 0.836(9) 2.491(15) 3.2271(14) 147(2) 1_655
N4 H4B Cl1 0.93 2.38 3.2123(16) 148.5 1_455
O2 H2A Cl3 0.828(10) 2.513(14) 3.2643(14) 151(2) 1_455
N9 H9B Cl4 0.93 2.43 3.2205(16) 142.4 1_655
N9 H9B Cl3 0.93 2.77 3.1636(16) 106.7 .
O3 H3A Cl2 0.84 2.36 3.196(2) 173.6 .
O4 H4A Cl4 0.84 2.34 3.1577(19) 165.6 .



_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        27.48

_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         0.398

_refine_diff_density_min         -0.365

_refine_diff_density_rms         0.055





_database_code_depnum_ccdc_archive 'CCDC 1011295'
