# Electronic Supplementary MAterial for CrystEngcomm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'A Orpen'
'Chris Adams'
'Mukhtar A Kurawa'
'Matteo Lusi'

_publ_contact_author_name        'A Guy Orpen'
_publ_contact_author_email       GUY.ORPEN@BRIS.AC.UK

_publ_section_title              
;
Solid state synthesis of coordination compounds from
basic metal salts.
;

# Attachment 'combined cif.cif'

data_1RT
_database_code_depnum_ccdc_archive 'CCDC 691275'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Cl4 Co N4'
_chemical_formula_weight         338.91

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   C2/c

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

_cell_length_a                   7.8421(2)
_cell_length_b                   13.4343(4)
_cell_length_c                   12.8692(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.665(2)
_cell_angle_gamma                90.00
_cell_volume                     1354.34(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6888
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Shard
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  
;
'Bruker-Nonius Roper CCD camera on κ-goniostat'
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9903
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.55
_reflns_number_total             1551
_reflns_number_gt                1329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_data_reduction        
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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)+(0.1302P)²+0.4300P] 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     SHELXL
_refine_ls_extinction_coef       0.30(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1551
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_restrained_S_all      1.308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 1.00918(5) 0.2500 0.0574(5) Uani 1 2 d S . .
Cl1 Cl 1.20767(16) 1.10996(9) 0.19167(10) 0.0838(6) Uani 1 1 d . . .
Cl2 Cl 0.87165(17) 0.91235(10) 0.12553(11) 0.0864(6) Uani 1 1 d . . .
C1 C 0.3860(7) 0.1178(4) 0.4486(4) 0.0841(14) Uani 1 1 d . . .
H1B H 0.3715 0.0897 0.3827 0.101 Uiso 1 1 calc R A 1
C2 C 0.3623(9) 0.1439(7) 0.6088(5) 0.1093(19) Uani 1 1 d . . .
H2B H 0.3264 0.1374 0.6764 0.131 Uiso 1 1 calc R B 1
N1 N 0.3224(7) 0.0866(4) 0.5320(5) 0.1009(15) Uani 1 1 d . C .
H1A H 0.2607 0.0340 0.5361 0.121 Uiso 1 1 calc R . .
N2 N 0.4780(7) 0.1993(5) 0.4744(7) 0.113(2) Uani 0.67(4) 1 d P C 1
H2A H 0.5358 0.2354 0.4336 0.135 Uiso 0.67(4) 1 calc PR C 1
C3 C 0.4619(7) 0.2126(5) 0.5753(7) 0.109(2) Uani 0.67(4) 1 d P C 1
H3A H 0.5133 0.2628 0.6154 0.130 Uiso 0.67(4) 1 calc PR C 1
C3' C 0.4780(7) 0.1993(5) 0.4744(7) 0.113(2) Uani 0.33(4) 1 d P C 2
H3A' H 0.5405 0.2383 0.4303 0.135 Uiso 0.33(4) 1 calc PR C 2
N2' N 0.4619(7) 0.2126(5) 0.5753(7) 0.109(2) Uani 0.33(4) 1 d P C 2
H2A' H 0.5094 0.2590 0.6124 0.130 Uiso 0.33(4) 1 calc PR C 2

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 0.0580(6) 0.0538(6) 0.0612(6) 0.000 0.0111(3) 0.000
Cl1 0.0769(8) 0.0802(9) 0.0962(9) 0.0130(5) 0.0247(6) -0.0138(5)
Cl2 0.0857(9) 0.0752(9) 0.0970(9) -0.0251(5) -0.0099(6) 0.0058(5)
C1 0.080(3) 0.086(3) 0.086(3) -0.009(3) 0.009(2) 0.010(2)
C2 0.097(4) 0.144(6) 0.088(4) 0.002(4) 0.007(3) -0.015(4)
N1 0.089(3) 0.073(3) 0.140(4) 0.013(3) 0.008(3) -0.012(2)
N2 0.076(3) 0.101(4) 0.164(6) 0.045(4) 0.039(3) 0.000(3)
C3 0.075(3) 0.081(3) 0.166(7) -0.040(4) -0.025(4) 0.002(3)
C3' 0.076(3) 0.101(4) 0.164(6) 0.045(4) 0.039(3) 0.000(3)
N2' 0.075(3) 0.081(3) 0.166(7) -0.040(4) -0.025(4) 0.002(3)

_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 Cl2 2.2630(12) 2_755 ?
Co1 Cl2 2.2630(12) . ?
Co1 Cl1 2.2721(11) 2_755 ?
Co1 Cl1 2.2721(11) . ?
C1 N1 1.275(8) . ?
C1 N2 1.344(10) . ?
C1 H1B 0.9300 . ?
C2 N1 1.280(10) . ?
C2 C3 1.296(11) . ?
C2 H2B 0.9300 . ?
N1 H1A 0.8600 . ?
N2 C3 1.322(10) . ?
N2 H2A 0.8600 . ?
C3 H3A 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
Cl2 Co1 Cl2 109.83(8) 2_755 . ?
Cl2 Co1 Cl1 114.25(5) 2_755 2_755 ?
Cl2 Co1 Cl1 105.92(5) . 2_755 ?
Cl2 Co1 Cl1 105.92(5) 2_755 . ?
Cl2 Co1 Cl1 114.25(5) . . ?
Cl1 Co1 Cl1 106.84(7) 2_755 . ?
N1 C1 N2 106.6(6) . . ?
N1 C1 H1B 126.7 . . ?
N2 C1 H1B 126.7 . . ?
N1 C2 C3 107.5(6) . . ?
N1 C2 H2B 126.3 . . ?
C3 C2 H2B 126.3 . . ?
C1 N1 C2 111.2(6) . . ?
C1 N1 H1A 124.4 . . ?
C2 N1 H1A 124.4 . . ?
C3 N2 C1 106.2(5) . . ?
C3 N2 H2A 126.9 . . ?
C1 N2 H2A 126.9 . . ?
C2 C3 N2 108.5(6) . . ?
C2 C3 H3A 125.8 . . ?
N2 C3 H3A 125.8 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.487

# = = = END

data_2RT
_database_code_depnum_ccdc_archive 'CCDC 691276'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Cl4 N4 Zn'
_chemical_formula_weight         345.35

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   C2/c

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

_cell_length_a                   7.8266(2)
_cell_length_b                   13.4366(4)
_cell_length_c                   12.8885(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.705(2)
_cell_angle_gamma                90.00
_cell_volume                     1353.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6997
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2973
_exptl_absorpt_correction_T_max  0.3952
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  
;
'Bruker-Nonius Roper CCD camera on κ-goniostat'
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12666
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.56
_reflns_number_total             1562
_reflns_number_gt                1294
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_data_reduction        
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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)+(0.0869P)²+0.4846P] 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     SHELXL
_refine_ls_extinction_coef       0.061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1562
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_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 0.0000 0.00901(4) 0.2500 0.0556(3) Uani 1 2 d S . .
Cl1 Cl 0.20672(13) 0.10951(8) 0.19032(9) 0.0807(4) Uani 1 1 d . . .
Cl2 Cl -0.12754(14) -0.08715(8) 0.12542(9) 0.0834(4) Uani 1 1 d . . .
N1 N 0.3213(5) 0.0865(3) 0.5318(4) 0.0986(13) Uani 1 1 d . C .
H1A H 0.2585 0.0342 0.5359 0.118 Uiso 1 1 calc R . .
C1 C 0.3851(6) 0.1182(4) 0.4492(4) 0.0838(11) Uani 1 1 d . . .
H1B H 0.3710 0.0907 0.3831 0.101 Uiso 1 1 calc R A 1
C2 C 0.3644(8) 0.1442(5) 0.6085(4) 0.1077(16) Uani 1 1 d . . .
H2B H 0.3300 0.1370 0.6763 0.129 Uiso 1 1 calc R B 1
N2 N 0.4779(5) 0.2001(4) 0.4765(6) 0.118(3) Uani 0.93(6) 1 d P C 1
H2A H 0.5360 0.2367 0.4363 0.141 Uiso 0.93(6) 1 calc PR C 1
C3 C 0.4611(6) 0.2122(4) 0.5768(6) 0.096(2) Uani 0.93(6) 1 d P C 1
H3A H 0.5117 0.2622 0.6175 0.116 Uiso 0.93(6) 1 calc PR C 1
C3' C 0.4779(5) 0.2001(4) 0.4765(6) 0.118(3) Uani 0.07(6) 1 d P C 2
H3A' H 0.5407 0.2397 0.4330 0.141 Uiso 0.07(6) 1 calc PR C 2
N2' N 0.4611(6) 0.2122(4) 0.5768(6) 0.096(2) Uani 0.07(6) 1 d P C 2
H2A' H 0.5079 0.2584 0.6144 0.116 Uiso 0.07(6) 1 calc PR C 2

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 0.0558(4) 0.0519(4) 0.0599(4) 0.000 0.0106(2) 0.000
Cl1 0.0746(6) 0.0771(7) 0.0923(7) 0.0138(5) 0.0243(5) -0.0124(4)
Cl2 0.0817(7) 0.0723(7) 0.0948(7) -0.0254(5) -0.0103(5) 0.0070(5)
N1 0.082(2) 0.075(2) 0.139(4) 0.017(2) 0.005(2) -0.0135(19)
C1 0.078(3) 0.088(3) 0.086(3) -0.010(2) 0.009(2) 0.012(2)
C2 0.104(4) 0.133(5) 0.086(3) 0.001(3) 0.000(3) -0.010(3)
N2 0.073(2) 0.103(4) 0.182(6) 0.052(4) 0.045(3) 0.003(2)
C3 0.064(2) 0.075(3) 0.148(6) -0.030(3) -0.017(3) -0.001(2)
C3' 0.073(2) 0.103(4) 0.182(6) 0.052(4) 0.045(3) 0.003(2)
N2' 0.064(2) 0.075(3) 0.148(6) -0.030(3) -0.017(3) -0.001(2)

_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 Cl2 2.2567(10) . ?
Zn1 Cl2 2.2567(10) 2 ?
Zn1 Cl1 2.2694(9) . ?
Zn1 Cl1 2.2694(9) 2 ?
N1 C1 1.271(7) . ?
N1 C2 1.289(8) . ?
N1 H1A 0.8600 . ?
C1 N2 1.355(8) . ?
C1 H1B 0.9300 . ?
C2 C3 1.267(8) . ?
C2 H2B 0.9300 . ?
N2 C3 1.315(8) . ?
N2 H2A 0.8600 . ?
C3 H3A 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
Cl2 Zn1 Cl2 110.15(6) . 2 ?
Cl2 Zn1 Cl1 113.46(4) . . ?
Cl2 Zn1 Cl1 106.46(4) 2 . ?
Cl2 Zn1 Cl1 106.46(4) . 2 ?
Cl2 Zn1 Cl1 113.45(4) 2 2 ?
Cl1 Zn1 Cl1 106.97(6) . 2 ?
C1 N1 C2 110.0(5) . . ?
C1 N1 H1A 125.0 . . ?
C2 N1 H1A 125.0 . . ?
N1 C1 N2 106.4(5) . . ?
N1 C1 H1B 126.8 . . ?
N2 C1 H1B 126.8 . . ?
C3 C2 N1 108.9(5) . . ?
C3 C2 H2B 125.5 . . ?
N1 C2 H2B 125.5 . . ?
C3 N2 C1 106.1(4) . . ?
C3 N2 H2A 126.9 . . ?
C1 N2 H2A 126.9 . . ?
C2 C3 N2 108.5(5) . . ?
C2 C3 H3A 125.7 . . ?
N2 C3 H3A 125.7 . . ?

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
C2 N1 C1 N2 1.5(6) . . . . ?
C1 N1 C2 C3 -2.0(7) . . . . ?
N1 C1 N2 C3 -0.5(6) . . . . ?
N1 C2 C3 N2 1.6(7) . . . . ?
C1 N2 C3 C2 -0.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.286

# = = = END

data_2LT
_database_code_depnum_ccdc_archive 'CCDC 691277'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Cl4 N4 Zn'
_chemical_formula_weight         345.35

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   P2(1)/c

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                   7.5859(19)
_cell_length_b                   13.524(3)
_cell_length_c                   12.804(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.434(5)
_cell_angle_gamma                90.00
_cell_volume                     1311.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1521
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_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_%        0
_diffrn_reflns_number            13753
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_sigmaI/netI    0.1171
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3002
_reflns_number_gt                1594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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)+(0.0225P)²+0.0000P] 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         3002
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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 0.25392(8) 0.24391(4) 0.26564(4) 0.02499(17) Uani 1 1 d . . .
Cl1 Cl 0.46997(17) 0.13923(9) 0.21817(9) 0.0326(3) Uani 1 1 d . . .
Cl2 Cl 0.38477(19) 0.34321(9) 0.38958(10) 0.0386(4) Uani 1 1 d . . .
Cl3 Cl 0.11794(18) 0.33454(9) 0.13774(9) 0.0342(3) Uani 1 1 d . . .
Cl4 Cl 0.03869(17) 0.14742(9) 0.33112(9) 0.0324(3) Uani 1 1 d . . .
N1 N 0.7661(6) 0.4493(3) 0.5378(3) 0.0375(12) Uani 1 1 d . . .
H1A H 0.7051 0.4862 0.5767 0.045 Uiso 1 1 calc R . .
N2 N 0.9246(6) 0.3315(3) 0.4877(3) 0.0375(12) Uani 1 1 d . . .
H2A H 0.9856 0.2779 0.4875 0.045 Uiso 1 1 calc R . .
N3 N 0.7191(6) 0.4698(3) 0.0851(5) 0.0545(15) Uani 1 1 d . . .
H3B H 0.7705 0.5182 0.1181 0.065 Uiso 1 1 calc R . .
N4 N 0.6274(6) 0.3731(3) -0.0360(3) 0.0396(12) Uani 1 1 d . . .
H4A H 0.6078 0.3467 -0.0967 0.048 Uiso 1 1 calc R . .
C1 C 0.8480(7) 0.3670(4) 0.5684(4) 0.0359(14) Uani 1 1 d . . .
H1B H 0.8506 0.3395 0.6350 0.043 Uiso 1 1 calc R . .
C2 C 0.7930(7) 0.4662(4) 0.4362(4) 0.0353(14) Uani 1 1 d . . .
H2B H 0.7500 0.5194 0.3963 0.042 Uiso 1 1 calc R . .
C3 C 0.8928(7) 0.3926(4) 0.4037(4) 0.0369(14) Uani 1 1 d . . .
H3A H 0.9328 0.3845 0.3371 0.044 Uiso 1 1 calc R . .
C4 C 0.5688(7) 0.3390(4) 0.0542(4) 0.0302(13) Uani 1 1 d . . .
H4B H 0.5000 0.2828 0.0620 0.036 Uiso 1 1 calc R . .
C5 C 0.7204(8) 0.4542(5) -0.0153(5) 0.0495(18) Uani 1 1 d . . .
H5A H 0.7763 0.4929 -0.0635 0.059 Uiso 1 1 calc R . .
C6 C 0.6256(9) 0.3988(5) 0.1291(5) 0.0535(17) Uani 1 1 d . . .
H6A H 0.6048 0.3931 0.1997 0.064 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
Zn1 0.0270(3) 0.0224(3) 0.0258(3) 0.0002(3) 0.0035(2) -0.0001(3)
Cl1 0.0346(8) 0.0320(7) 0.0320(7) -0.0036(6) 0.0080(6) 0.0056(6)
Cl2 0.0410(9) 0.0317(8) 0.0422(8) -0.0124(6) -0.0041(6) 0.0017(7)
Cl3 0.0347(8) 0.0297(8) 0.0376(8) 0.0096(6) -0.0030(6) -0.0027(6)
Cl4 0.0299(8) 0.0302(7) 0.0377(8) 0.0075(6) 0.0071(6) -0.0009(6)
N1 0.030(3) 0.040(3) 0.044(3) -0.015(2) 0.006(2) 0.002(2)
N2 0.034(3) 0.031(3) 0.048(3) 0.001(2) 0.003(2) 0.006(2)
N3 0.037(4) 0.029(3) 0.096(5) -0.029(3) -0.013(3) -0.002(2)
N4 0.043(3) 0.042(3) 0.034(3) -0.004(2) 0.004(2) 0.002(3)
C1 0.036(4) 0.035(3) 0.037(3) 0.004(3) 0.004(3) -0.005(3)
C2 0.025(3) 0.033(3) 0.046(4) 0.009(3) -0.010(3) 0.001(3)
C3 0.036(4) 0.047(4) 0.027(3) 0.000(3) 0.000(3) 0.004(3)
C4 0.036(4) 0.023(3) 0.032(3) 0.001(2) 0.006(3) -0.007(3)
C5 0.038(4) 0.035(4) 0.079(5) 0.019(3) 0.031(4) 0.005(3)
C6 0.057(5) 0.058(4) 0.044(4) 0.002(3) -0.005(3) 0.004(4)

_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 Cl3 2.2463(14) . ?
Zn1 Cl2 2.2623(14) . ?
Zn1 Cl1 2.2757(14) . ?
Zn1 Cl4 2.2881(14) . ?
N1 C1 1.322(6) . ?
N1 C2 1.348(6) . ?
N1 H1A 0.8600 . ?
N2 C1 1.306(6) . ?
N2 C3 1.366(6) . ?
N2 H2A 0.8600 . ?
N3 C5 1.304(7) . ?
N3 C6 1.338(7) . ?
N3 H3B 0.8600 . ?
N4 C5 1.322(7) . ?
N4 C4 1.344(6) . ?
N4 H4A 0.8600 . ?
C1 H1B 0.9300 . ?
C2 C3 1.331(7) . ?
C2 H2B 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C6 1.307(7) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 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
Cl3 Zn1 Cl2 110.52(5) . . ?
Cl3 Zn1 Cl1 116.83(5) . . ?
Cl2 Zn1 Cl1 105.30(6) . . ?
Cl3 Zn1 Cl4 105.77(6) . . ?
Cl2 Zn1 Cl4 111.98(5) . . ?
Cl1 Zn1 Cl4 106.51(5) . . ?
C1 N1 C2 109.5(5) . . ?
C1 N1 H1A 125.3 . . ?
C2 N1 H1A 125.3 . . ?
C1 N2 C3 109.5(5) . . ?
C1 N2 H2A 125.2 . . ?
C3 N2 H2A 125.2 . . ?
C5 N3 C6 109.5(5) . . ?
C5 N3 H3B 125.2 . . ?
C6 N3 H3B 125.2 . . ?
C5 N4 C4 108.2(5) . . ?
C5 N4 H4A 125.9 . . ?
C4 N4 H4A 125.9 . . ?
N2 C1 N1 107.4(5) . . ?
N2 C1 H1B 126.3 . . ?
N1 C1 H1B 126.3 . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 H2B 126.4 . . ?
N1 C2 H2B 126.4 . . ?
C2 C3 N2 106.5(5) . . ?
C2 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
C6 C4 N4 107.8(5) . . ?
C6 C4 H4B 126.1 . . ?
N4 C4 H4B 126.1 . . ?
N3 C5 N4 107.2(5) . . ?
N3 C5 H5A 126.4 . . ?
N4 C5 H5A 126.4 . . ?
C4 C6 N3 107.2(5) . . ?
C4 C6 H6A 126.4 . . ?
N3 C6 H6A 126.4 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.117

# = = = END

data_3RT
_database_code_depnum_ccdc_archive 'CCDC 691278'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Cl4 Cu N4'
_chemical_formula_weight         343.52

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'
Cu Cu 0.3201 1.2651 '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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7538(2)
_cell_length_b                   11.7092(5)
_cell_length_c                   14.7529(7)
_cell_angle_alpha                85.756(2)
_cell_angle_beta                 89.684(2)
_cell_angle_gamma                86.998(2)
_cell_volume                     1333.92(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12206
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.803675
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  
;
'Bruker-Nonius Roper CCD camera on κ-goniostat'
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20948
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.79
_reflns_number_total             6093
_reflns_number_gt                3092
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_data_reduction        
;
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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)+(0.0076P)²+10.3527P] 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         6093
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.1060
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51651(15) 0.25136(11) 0.47697(8) 0.0560(4) Uani 1 1 d . . .
Cu2 Cu 1.02903(14) 0.24804(11) 0.98661(8) 0.0554(4) Uani 1 1 d . . .
Cl1 Cl 0.7863(3) 0.1844(3) 0.45549(19) 0.0748(8) Uani 1 1 d . . .
Cl2 Cl 0.5510(4) 0.3256(3) 0.6117(2) 0.0839(9) Uani 1 1 d . . .
Cl3 Cl 0.2605(4) 0.1764(3) 0.5110(2) 0.0801(9) Uani 1 1 d . . .
Cl4 Cl 0.4549(4) 0.3195(3) 0.33461(19) 0.0797(9) Uani 1 1 d . . .
Cl5 Cl 1.2989(3) 0.1811(3) 1.02025(19) 0.0743(8) Uani 1 1 d . . .
Cl6 Cl 1.0729(4) 0.3165(3) 0.8434(2) 0.0787(9) Uani 1 1 d . . .
Cl7 Cl 0.7736(3) 0.1741(3) 0.96690(19) 0.0796(9) Uani 1 1 d . . .
Cl8 Cl 0.9739(3) 0.3240(3) 1.1203(2) 0.0814(9) Uani 1 1 d . . .
C1 C 0.3081(19) 0.9100(14) 0.7705(18) 0.111(5) Uani 1 1 d . . .
H1A H 0.2692 0.8367 0.7664 0.133 Uiso 1 1 calc R . .
C2 C 0.3900(19) 1.0610(15) 0.8226(11) 0.096(4) Uani 1 1 d . . .
H2A H 0.4173 1.1150 0.8626 0.115 Uiso 1 1 calc R . .
C3 C 0.3992(17) 1.0746(13) 0.7375(13) 0.095(4) Uani 1 1 d . . .
H3A H 0.4377 1.1386 0.7039 0.114 Uiso 1 1 calc R . .
C4 C 0.1520(19) 0.5248(15) 0.6437(8) 0.085(4) Uani 1 1 d . . .
H4A H 0.2526 0.5604 0.6565 0.102 Uiso 1 1 calc R . .
C5 C -0.009(2) 0.5647(12) 0.6535(9) 0.095(4) Uani 1 1 d . . .
H5A H -0.0432 0.6346 0.6757 0.114 Uiso 1 1 calc R . .
C6 C -0.025(2) 0.4056(12) 0.6011(8) 0.082(4) Uani 1 1 d . . .
H6A H -0.0703 0.3415 0.5782 0.099 Uiso 1 1 calc R . .
C7 C 0.511(4) 0.4233(13) 0.8473(10) 0.115(6) Uani 1 1 d . . .
H7A H 0.4914 0.3530 0.8247 0.138 Uiso 1 1 calc R . .
C8 C 0.660(2) 0.465(2) 0.8590(10) 0.103(6) Uani 1 1 d . . .
H8A H 0.7684 0.4303 0.8488 0.124 Uiso 1 1 calc R . .
C9 C 0.459(2) 0.5822(14) 0.8958(8) 0.083(4) Uani 1 1 d . . .
H9A H 0.3996 0.6469 0.9153 0.099 Uiso 1 1 calc R . .
C10 C 0.1894(19) 0.0838(13) 0.2512(14) 0.101(5) Uani 1 1 d . . .
H10A H 0.2272 0.1551 0.2300 0.121 Uiso 1 1 calc R . .
C11 C 0.108(2) -0.0540(19) 0.3376(11) 0.112(6) Uani 1 1 d . . .
H11A H 0.0792 -0.0994 0.3893 0.135 Uiso 1 1 calc R . .
C12 C 0.1013(18) -0.0800(12) 0.2542(14) 0.095(5) Uani 1 1 d . . .
H12A H 0.0642 -0.1484 0.2348 0.114 Uiso 1 1 calc R . .
N1 N 0.3373(15) 0.9615(16) 0.8456(8) 0.108(4) Uani 1 1 d . . .
H1B H 0.3231 0.9328 0.9004 0.130 Uiso 1 1 calc R . .
N2 N 0.3448(16) 0.9824(18) 0.7052(8) 0.114(5) Uani 1 1 d . . .
H2B H 0.3352 0.9719 0.6484 0.137 Uiso 1 1 calc R . .
N3 N -0.1100(13) 0.4898(14) 0.6270(8) 0.097(4) Uani 1 1 d . . .
H3B H -0.2209 0.4974 0.6272 0.116 Uiso 1 1 calc R . .
N4 N 0.1389(16) 0.4228(12) 0.6117(7) 0.093(4) Uani 1 1 d . . .
H4B H 0.2237 0.3759 0.5999 0.112 Uiso 1 1 calc R . .
N5 N 0.6235(19) 0.5679(13) 0.8890(7) 0.098(4) Uani 1 1 d . . .
H5B H 0.6976 0.6166 0.9015 0.117 Uiso 1 1 calc R . .
N6 N 0.3945(15) 0.4960(17) 0.8724(9) 0.113(5) Uani 1 1 d . . .
H6B H 0.2854 0.4858 0.8727 0.135 Uiso 1 1 calc R . .
N7 N 0.1638(15) 0.0497(16) 0.3338(10) 0.109(4) Uani 1 1 d . . .
H7B H 0.1805 0.0887 0.3799 0.131 Uiso 1 1 calc R . .
N8 N 0.1539(16) 0.0031(17) 0.2031(8) 0.116(5) Uani 1 1 d . . .
H8B H 0.1639 0.0044 0.1449 0.139 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
Cu1 0.0557(7) 0.0632(9) 0.0499(7) -0.0077(6) -0.0004(5) -0.0078(6)
Cu2 0.0527(7) 0.0629(9) 0.0522(8) -0.0108(6) 0.0024(5) -0.0082(6)
Cl1 0.0634(16) 0.090(2) 0.0703(19) -0.0061(15) -0.0043(13) 0.0091(14)
Cl2 0.0697(18) 0.110(3) 0.079(2) -0.0470(18) 0.0023(14) -0.0229(16)
Cl3 0.0736(18) 0.107(2) 0.0661(18) -0.0232(16) 0.0039(14) -0.0407(16)
Cl4 0.0824(19) 0.091(2) 0.0610(18) 0.0167(16) -0.0031(14) 0.0082(16)
Cl5 0.0579(16) 0.095(2) 0.0705(18) -0.0204(16) 0.0007(13) 0.0115(14)
Cl6 0.0770(18) 0.090(2) 0.0675(19) 0.0147(16) 0.0033(14) -0.0193(15)
Cl7 0.0697(17) 0.110(3) 0.0625(18) -0.0072(16) 0.0036(13) -0.0383(16)
Cl8 0.0665(17) 0.103(2) 0.079(2) -0.0445(18) 0.0028(14) 0.0047(15)
C1 0.109(12) 0.066(10) 0.159(18) -0.026(12) -0.018(12) -0.002(8)
C2 0.137(13) 0.094(12) 0.059(9) -0.037(8) -0.012(8) 0.010(9)
C3 0.105(10) 0.075(10) 0.101(13) 0.014(9) -0.003(9) -0.014(8)
C4 0.088(10) 0.103(11) 0.066(8) 0.015(8) -0.021(7) -0.055(9)
C5 0.138(14) 0.065(9) 0.081(10) -0.019(7) 0.000(9) 0.024(9)
C6 0.123(13) 0.072(10) 0.054(8) -0.005(6) -0.004(7) -0.014(9)
C7 0.22(2) 0.056(9) 0.078(10) -0.031(7) -0.001(13) -0.016(12)
C8 0.069(9) 0.148(17) 0.083(10) 0.024(10) 0.019(7) 0.047(10)
C9 0.093(11) 0.098(12) 0.050(7) 0.012(7) 0.010(7) 0.027(9)
C10 0.121(12) 0.067(10) 0.110(13) 0.024(9) 0.031(10) 0.002(8)
C11 0.120(12) 0.155(18) 0.054(10) 0.045(10) 0.022(8) -0.004(11)
C12 0.106(11) 0.060(9) 0.120(15) -0.004(9) 0.009(9) -0.022(7)
N1 0.100(9) 0.149(13) 0.066(8) 0.040(9) 0.018(6) 0.021(8)
N2 0.104(9) 0.177(16) 0.060(8) -0.033(10) -0.009(6) 0.038(10)
N3 0.065(7) 0.135(12) 0.087(8) 0.015(8) -0.014(6) -0.015(8)
N4 0.078(8) 0.116(11) 0.078(8) 0.020(7) 0.022(6) 0.031(7)
N5 0.109(10) 0.109(11) 0.077(8) 0.025(7) -0.017(7) -0.063(8)
N6 0.074(8) 0.172(16) 0.092(10) 0.029(10) -0.016(7) -0.063(10)
N7 0.089(8) 0.164(14) 0.082(10) -0.065(10) -0.014(7) 0.005(8)
N8 0.109(9) 0.184(16) 0.056(8) -0.047(10) -0.020(6) 0.037(10)

_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
Cu1 Cl1 2.224(3) . ?
Cu1 Cl4 2.236(3) . ?
Cu1 Cl2 2.251(3) . ?
Cu1 Cl3 2.251(3) . ?
Cu2 Cl7 2.232(3) . ?
Cu2 Cl6 2.235(3) . ?
Cu2 Cl5 2.241(3) . ?
Cu2 Cl8 2.253(3) . ?
C1 N2 1.28(2) . ?
C1 N1 1.326(19) . ?
C2 C3 1.255(18) . ?
C2 N1 1.277(18) . ?
C3 N2 1.303(18) . ?
C4 C5 1.320(17) . ?
C4 N4 1.325(16) . ?
C5 N3 1.289(17) . ?
C6 N3 1.238(15) . ?
C6 N4 1.312(16) . ?
C7 N6 1.279(19) . ?
C7 C8 1.30(2) . ?
C8 N5 1.332(19) . ?
C9 N6 1.224(17) . ?
C9 N5 1.280(15) . ?
C10 N8 1.266(18) . ?
C10 N7 1.272(17) . ?
C11 C12 1.29(2) . ?
C11 N7 1.309(19) . ?
C12 N8 1.270(17) . ?

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
Cl1 Cu1 Cl4 98.94(11) . . ?
Cl1 Cu1 Cl2 98.98(11) . . ?
Cl4 Cu1 Cl2 136.43(14) . . ?
Cl1 Cu1 Cl3 136.59(14) . . ?
Cl4 Cu1 Cl3 97.77(12) . . ?
Cl2 Cu1 Cl3 95.83(11) . . ?
Cl7 Cu2 Cl6 98.20(11) . . ?
Cl7 Cu2 Cl5 136.85(14) . . ?
Cl6 Cu2 Cl5 98.76(11) . . ?
Cl7 Cu2 Cl8 98.42(12) . . ?
Cl6 Cu2 Cl8 135.90(14) . . ?
Cl5 Cu2 Cl8 96.35(11) . . ?
N2 C1 N1 105.3(15) . . ?
C3 C2 N1 109.4(13) . . ?
C2 C3 N2 107.4(14) . . ?
C5 C4 N4 104.9(11) . . ?
N3 C5 C4 108.1(12) . . ?
N3 C6 N4 107.9(13) . . ?
N6 C7 C8 107.9(14) . . ?
C7 C8 N5 104.6(13) . . ?
N6 C9 N5 108.2(13) . . ?
N8 C10 N7 107.5(14) . . ?
C12 C11 N7 105.3(13) . . ?
N8 C12 C11 108.8(15) . . ?
C2 N1 C1 108.2(13) . . ?
C1 N2 C3 109.7(14) . . ?
C6 N3 C5 110.6(13) . . ?
C6 N4 C4 108.4(11) . . ?
C9 N5 C8 108.3(12) . . ?
C9 N6 C7 110.9(14) . . ?
C10 N7 C11 109.1(13) . . ?
C10 N8 C12 109.2(13) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.79
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.112

# = = = END

data_3LT
_database_code_depnum_ccdc_archive 'CCDC 691279'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Cl4 Cu N4'
_chemical_formula_weight         343.52

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'
Cu Cu 0.3201 1.2651 '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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7642(5)
_cell_length_b                   11.3537(7)
_cell_length_c                   14.8141(9)
_cell_angle_alpha                85.153(11)
_cell_angle_beta                 88.936(11)
_cell_angle_gamma                86.470(11)
_cell_volume                     1298.64(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4726
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_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_%        0
_diffrn_reflns_number            13909
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5909
_reflns_number_gt                4287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'

_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)+(0.0265P)²+0.0000P] 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         5909
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51223(5) 0.25630(3) 0.47079(2) 0.02370(10) Uani 1 1 d . . .
Cu2 Cu 0.03763(5) 0.24593(3) 0.98690(2) 0.02361(10) Uani 1 1 d . . .
Cl1 Cl 0.78274(10) 0.18294(7) 0.45002(5) 0.03113(19) Uani 1 1 d . . .
Cl2 Cl 0.54291(10) 0.34222(8) 0.60068(5) 0.0334(2) Uani 1 1 d . . .
Cl3 Cl 0.25735(10) 0.17730(8) 0.51091(5) 0.03080(19) Uani 1 1 d . . .
Cl4 Cl 0.44876(10) 0.31506(7) 0.32646(5) 0.02863(18) Uani 1 1 d . . .
Cl5 Cl 0.30705(10) 0.17469(7) 1.02299(5) 0.02987(19) Uani 1 1 d . . .
Cl6 Cl 0.08715(10) 0.32113(7) 0.84469(5) 0.03027(19) Uani 1 1 d . . .
Cl7 Cl -0.21654(10) 0.16766(7) 0.96607(5) 0.02899(19) Uani 1 1 d . . .
Cl8 Cl -0.02454(10) 0.32374(8) 1.12004(5) 0.0332(2) Uani 1 1 d . . .
C1 C 0.2901(5) 0.9095(3) 0.7760(3) 0.0506(11) Uani 1 1 d . . .
H1A H 0.2371 0.8361 0.7779 0.061 Uiso 1 1 calc R . .
C2 C 0.4038(5) 1.0655(4) 0.8171(2) 0.0460(10) Uani 1 1 d . . .
H2A H 0.4451 1.1220 0.8539 0.055 Uiso 1 1 calc R . .
C3 C 0.4075(4) 1.0713(3) 0.7276(2) 0.0368(8) Uani 1 1 d . . .
H3A H 0.4522 1.1326 0.6880 0.044 Uiso 1 1 calc R . .
C4 C 0.1475(4) 0.5216(3) 0.6456(2) 0.0345(8) Uani 1 1 d . . .
H4A H 0.2516 0.5551 0.6601 0.041 Uiso 1 1 calc R . .
C5 C -0.0121(5) 0.5678(3) 0.6568(2) 0.0369(8) Uani 1 1 d . . .
H5A H -0.0439 0.6414 0.6805 0.044 Uiso 1 1 calc R . .
C6 C -0.0318(5) 0.3998(3) 0.5992(2) 0.0328(8) Uani 1 1 d . . .
H6A H -0.0772 0.3335 0.5751 0.039 Uiso 1 1 calc R . .
C7 C 0.5094(6) 0.4233(3) 0.8447(2) 0.0491(11) Uani 1 1 d . . .
H7A H 0.4901 0.3503 0.8207 0.059 Uiso 1 1 calc R . .
C8 C 0.6621(5) 0.4669(4) 0.8571(2) 0.0467(10) Uani 1 1 d . . .
H8A H 0.7726 0.4315 0.8436 0.056 Uiso 1 1 calc R . .
C9 C 0.4613(5) 0.5906(3) 0.9013(2) 0.0386(9) Uani 1 1 d . . .
H9A H 0.4027 0.6577 0.9246 0.046 Uiso 1 1 calc R . .
C10 C 0.2088(4) 0.0918(3) 0.2469(2) 0.0352(8) Uani 1 1 d . . .
H10A H 0.2605 0.1623 0.2245 0.042 Uiso 1 1 calc R . .
C11 C 0.0980(5) -0.0446(4) 0.3381(2) 0.0449(10) Uani 1 1 d . . .
H11A H 0.0583 -0.0865 0.3920 0.054 Uiso 1 1 calc R . .
C12 C 0.0928(5) -0.0792(3) 0.2535(2) 0.0389(9) Uani 1 1 d . . .
H12A H 0.0491 -0.1499 0.2357 0.047 Uiso 1 1 calc R . .
N1 N 0.3303(4) 0.9644(3) 0.84609(19) 0.0510(9) Uani 1 1 d . . .
H1B H 0.3123 0.9393 0.9031 0.061 Uiso 1 1 calc R . .
N2 N 0.3355(4) 0.9733(3) 0.70297(19) 0.0405(8) Uani 1 1 d . . .
H2B H 0.3216 0.9556 0.6470 0.049 Uiso 1 1 calc R . .
N3 N -0.1215(3) 0.4900(3) 0.62803(17) 0.0333(7) Uani 1 1 d . . .
H3B H -0.2348 0.4993 0.6288 0.040 Uiso 1 1 calc R . .
N4 N 0.1320(4) 0.4165(3) 0.60918(17) 0.0332(7) Uani 1 1 d . . .
H4B H 0.2184 0.3675 0.5946 0.040 Uiso 1 1 calc R . .
N5 N 0.6275(4) 0.5727(3) 0.89297(18) 0.0415(8) Uani 1 1 d . . .
H5B H 0.7048 0.6208 0.9080 0.050 Uiso 1 1 calc R . .
N6 N 0.3894(4) 0.5015(3) 0.87241(18) 0.0399(8) Uani 1 1 d . . .
H6B H 0.2774 0.4936 0.8712 0.048 Uiso 1 1 calc R . .
N7 N 0.1704(4) 0.0610(3) 0.33175(17) 0.0382(7) Uani 1 1 d . . .
H7B H 0.1891 0.1027 0.3776 0.046 Uiso 1 1 calc R . .
N8 N 0.1631(4) 0.0081(3) 0.19854(17) 0.0342(7) Uani 1 1 d . . .
H8B H 0.1758 0.0081 0.1394 0.041 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
Cu1 0.0227(2) 0.0278(2) 0.02123(19) -0.00300(16) -0.00145(15) -0.00463(17)
Cu2 0.0227(2) 0.0267(2) 0.02206(19) -0.00410(16) 0.00103(15) -0.00435(17)
Cl1 0.0252(4) 0.0347(5) 0.0340(4) -0.0079(4) -0.0054(3) 0.0026(4)
Cl2 0.0296(4) 0.0420(5) 0.0320(4) -0.0163(4) -0.0003(3) -0.0107(4)
Cl3 0.0314(4) 0.0389(5) 0.0247(4) -0.0087(3) 0.0031(3) -0.0164(4)
Cl4 0.0296(4) 0.0318(5) 0.0237(4) 0.0020(3) -0.0027(3) -0.0013(4)
Cl5 0.0250(4) 0.0358(5) 0.0286(4) -0.0054(3) 0.0013(3) 0.0030(4)
Cl6 0.0316(5) 0.0326(5) 0.0264(4) 0.0037(3) 0.0008(3) -0.0096(4)
Cl7 0.0285(4) 0.0353(5) 0.0248(4) -0.0047(3) 0.0025(3) -0.0128(4)
Cl8 0.0278(4) 0.0431(5) 0.0307(4) -0.0168(4) 0.0012(3) 0.0001(4)
C1 0.030(2) 0.026(2) 0.093(3) 0.006(2) -0.002(2) 0.0014(17)
C2 0.048(2) 0.051(3) 0.041(2) -0.0213(19) -0.0050(18) 0.009(2)
C3 0.041(2) 0.033(2) 0.0350(19) 0.0081(16) -0.0001(15) -0.0026(17)
C4 0.034(2) 0.033(2) 0.0372(19) 0.0015(16) -0.0060(15) -0.0149(17)
C5 0.047(2) 0.029(2) 0.0355(18) -0.0086(16) 0.0002(16) -0.0050(18)
C6 0.042(2) 0.027(2) 0.0308(17) -0.0043(15) -0.0036(15) -0.0077(17)
C7 0.085(3) 0.026(2) 0.038(2) -0.0041(17) 0.003(2) -0.013(2)
C8 0.036(2) 0.056(3) 0.042(2) 0.015(2) 0.0106(17) 0.019(2)
C9 0.050(3) 0.037(2) 0.0272(17) 0.0002(16) 0.0002(16) 0.0072(19)
C10 0.033(2) 0.031(2) 0.042(2) -0.0014(16) -0.0026(15) -0.0044(16)
C11 0.055(3) 0.048(3) 0.0285(18) 0.0099(17) 0.0029(17) -0.004(2)
C12 0.040(2) 0.028(2) 0.051(2) -0.0103(17) -0.0056(17) -0.0068(17)
N1 0.043(2) 0.073(3) 0.0303(16) 0.0210(17) 0.0073(14) 0.0129(19)
N2 0.0367(18) 0.053(2) 0.0338(16) -0.0173(15) -0.0006(13) 0.0040(16)
N3 0.0238(15) 0.0397(19) 0.0361(15) -0.0018(13) -0.0008(12) -0.0024(14)
N4 0.0294(16) 0.0366(18) 0.0315(14) -0.0006(13) 0.0078(12) 0.0088(13)
N5 0.043(2) 0.048(2) 0.0342(16) 0.0098(14) -0.0150(14) -0.0222(16)
N6 0.0245(16) 0.060(2) 0.0345(16) 0.0038(15) -0.0011(12) -0.0124(16)
N7 0.0427(18) 0.046(2) 0.0283(15) -0.0160(14) -0.0095(13) 0.0010(15)
N8 0.0400(18) 0.0402(19) 0.0230(13) -0.0069(13) -0.0030(12) 0.0009(14)

_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
Cu1 Cl1 2.2369(9) . ?
Cu1 Cl4 2.2399(8) . ?
Cu1 Cl2 2.2525(8) . ?
Cu1 Cl3 2.2713(8) . ?
Cu2 Cl6 2.2408(8) . ?
Cu2 Cl7 2.2503(8) . ?
Cu2 Cl5 2.2530(9) . ?
Cu2 Cl8 2.2605(8) . ?
C1 N2 1.306(5) . ?
C1 N1 1.307(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.321(4) . ?
C2 N1 1.348(5) . ?
C2 H2A 0.9500 . ?
C3 N2 1.355(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.329(5) . ?
C4 N4 1.363(4) . ?
C4 H4A 0.9500 . ?
C5 N3 1.361(4) . ?
C5 H5A 0.9500 . ?
C6 N3 1.300(4) . ?
C6 N4 1.310(4) . ?
C6 H6A 0.9500 . ?
C7 N6 1.331(5) . ?
C7 C8 1.334(5) . ?
C7 H7A 0.9500 . ?
C8 N5 1.364(5) . ?
C8 H8A 0.9500 . ?
C9 N6 1.292(4) . ?
C9 N5 1.299(4) . ?
C9 H9A 0.9500 . ?
C10 N8 1.306(4) . ?
C10 N7 1.310(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.348(4) . ?
C11 N7 1.351(5) . ?
C11 H11A 0.9500 . ?
C12 N8 1.362(4) . ?
C12 H12A 0.9500 . ?
N1 H1B 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6B 0.8800 . ?
N7 H7B 0.8800 . ?
N8 H8B 0.8800 . ?

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
Cl1 Cu1 Cl4 98.83(3) . . ?
Cl1 Cu1 Cl2 100.03(3) . . ?
Cl4 Cu1 Cl2 137.09(4) . . ?
Cl1 Cu1 Cl3 134.97(4) . . ?
Cl4 Cu1 Cl3 97.68(3) . . ?
Cl2 Cu1 Cl3 95.60(3) . . ?
Cl6 Cu2 Cl7 98.91(3) . . ?
Cl6 Cu2 Cl5 99.31(3) . . ?
Cl7 Cu2 Cl5 135.90(4) . . ?
Cl6 Cu2 Cl8 134.86(4) . . ?
Cl7 Cu2 Cl8 98.62(3) . . ?
Cl5 Cu2 Cl8 96.26(3) . . ?
N2 C1 N1 108.0(4) . . ?
N2 C1 H1A 126.0 . . ?
N1 C1 H1A 126.0 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
C5 C4 N4 106.3(3) . . ?
C5 C4 H4A 126.8 . . ?
N4 C4 H4A 126.8 . . ?
C4 C5 N3 107.1(3) . . ?
C4 C5 H5A 126.4 . . ?
N3 C5 H5A 126.4 . . ?
N3 C6 N4 108.1(3) . . ?
N3 C6 H6A 126.0 . . ?
N4 C6 H6A 126.0 . . ?
N6 C7 C8 106.9(3) . . ?
N6 C7 H7A 126.5 . . ?
C8 C7 H7A 126.5 . . ?
C7 C8 N5 106.1(3) . . ?
C7 C8 H8A 126.9 . . ?
N5 C8 H8A 126.9 . . ?
N6 C9 N5 108.3(3) . . ?
N6 C9 H9A 125.9 . . ?
N5 C9 H9A 125.9 . . ?
N8 C10 N7 107.8(3) . . ?
N8 C10 H10A 126.1 . . ?
N7 C10 H10A 126.1 . . ?
C12 C11 N7 106.9(3) . . ?
C12 C11 H11A 126.6 . . ?
N7 C11 H11A 126.6 . . ?
C11 C12 N8 105.9(3) . . ?
C11 C12 H12A 127.0 . . ?
N8 C12 H12A 127.0 . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 H1B 125.4 . . ?
C2 N1 H1B 125.4 . . ?
C1 N2 C3 108.7(3) . . ?
C1 N2 H2B 125.6 . . ?
C3 N2 H2B 125.6 . . ?
C6 N3 C5 109.2(3) . . ?
C6 N3 H3B 125.4 . . ?
C5 N3 H3B 125.4 . . ?
C6 N4 C4 109.3(3) . . ?
C6 N4 H4B 125.4 . . ?
C4 N4 H4B 125.4 . . ?
C9 N5 C8 108.7(3) . . ?
C9 N5 H5B 125.7 . . ?
C8 N5 H5B 125.7 . . ?
C9 N6 C7 110.1(3) . . ?
C9 N6 H6B 125.0 . . ?
C7 N6 H6B 125.0 . . ?
C10 N7 C11 109.7(3) . . ?
C10 N7 H7B 125.2 . . ?
C11 N7 H7B 125.2 . . ?
C10 N8 C12 109.8(3) . . ?
C10 N8 H8B 125.1 . . ?
C12 N8 H8B 125.1 . . ?

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
N1 C2 C3 N2 0.2(4) . . . . ?
N4 C4 C5 N3 0.6(4) . . . . ?
N6 C7 C8 N5 0.1(4) . . . . ?
N7 C11 C12 N8 -0.1(4) . . . . ?
N2 C1 N1 C2 -0.3(4) . . . . ?
C3 C2 N1 C1 0.1(4) . . . . ?
N1 C1 N2 C3 0.3(4) . . . . ?
C2 C3 N2 C1 -0.3(4) . . . . ?
N4 C6 N3 C5 0.5(4) . . . . ?
C4 C5 N3 C6 -0.7(4) . . . . ?
N3 C6 N4 C4 -0.1(4) . . . . ?
C5 C4 N4 C6 -0.3(4) . . . . ?
N6 C9 N5 C8 0.0(4) . . . . ?
C7 C8 N5 C9 -0.1(4) . . . . ?
N5 C9 N6 C7 0.1(4) . . . . ?
C8 C7 N6 C9 -0.1(4) . . . . ?
N8 C10 N7 C11 -0.2(4) . . . . ?
C12 C11 N7 C10 0.2(4) . . . . ?
N7 C10 N8 C12 0.2(4) . . . . ?
C11 C12 N8 C10 -0.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.089


