# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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
#  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_1
# 1260GuillotICMMO 

_database_code_CSD               'CCDC 956888'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H30 Cl Co N4, Cl O4'
_chemical_formula_sum            'C12 H30 Cl2 Co N4 O4'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         424.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9758 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_int_tables_number      161
_chemical_absolute_configuration ad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   9.891(5)
_cell_length_b                   9.891(5)
_cell_length_c                   33.183(5)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     2811(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9254
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      37.32
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13201
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         37.32
_reflns_number_total             2790
_reflns_number_gt                2537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0372P)²+4.2420P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(12)
_refine_ls_number_reflns         2789
_refine_ls_number_parameters     72
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.0355(2) 0.15633(18) 0.71837(6) 0.0229(3) Uani 1 1 d . . .
H1A H 0.0723 0.1721 0.7460 0.028 Uiso 1 1 calc R . .
H1B H -0.0586 0.1638 0.7175 0.028 Uiso 1 1 calc R . .
C2 C 0.15906(19) 0.28116(19) 0.69173(6) 0.0214(3) Uani 1 1 d . . .
H2A H 0.1729 0.3823 0.6990 0.026 Uiso 1 1 calc R . .
H2B H 0.2578 0.2844 0.6957 0.026 Uiso 1 1 calc R . .
C3 C -0.0021(2) 0.29566(17) 0.63818(8) 0.0259(3) Uani 1 1 d . . .
H3A H 0.0408 0.4047 0.6440 0.039 Uiso 1 1 calc R . .
H3B H -0.0956 0.2359 0.6537 0.039 Uiso 1 1 calc R . .
H3C H -0.0263 0.2775 0.6100 0.039 Uiso 1 1 calc R . .
C4 C 0.25290(19) 0.34265(18) 0.62378(7) 0.0276(3) Uani 1 1 d . . .
H4A H 0.3325 0.3182 0.6307 0.041 Uiso 1 1 calc R . .
H4B H 0.2908 0.4515 0.6285 0.041 Uiso 1 1 calc R . .
H4C H 0.2264 0.3195 0.5958 0.041 Uiso 1 1 calc R . .
N1 N 0.0000 0.0000 0.70455(8) 0.0130(4) Uani 1 3 d S . .
N2 N 0.11248(13) 0.24794(14) 0.64883(4) 0.01484(19) Uani 1 1 d . . .
O1 O 0.7023(2) 0.21796(18) 0.71118(6) 0.0361(3) Uani 1 1 d . . .
O2 O 0.6667 0.3333 0.65310(10) 0.0383(7) Uani 1 3 d S . .
Cl1 Cl 0.0000 0.0000 0.57020(2) 0.01569(11) Uani 1 3 d S . .
Cl2 Cl 0.6667 0.3333 0.69646(2) 0.01650(12) Uani 1 3 d S . .
Co Co 0.0000 0.0000 0.638975(7) 0.00914(6) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0303(7) 0.0191(6) 0.0179(6) -0.0036(5) 0.0010(5) 0.0113(6)
C2 0.0212(6) 0.0176(6) 0.0235(7) -0.0040(5) -0.0030(5) 0.0081(5)
C3 0.0224(6) 0.0178(6) 0.0402(8) -0.0022(6) -0.0054(5) 0.0121(5)
C4 0.0181(6) 0.0170(6) 0.0424(9) 0.0025(6) 0.0079(6) 0.0048(5)
N1 0.0129(6) 0.0129(6) 0.0134(10) 0.000 0.000 0.0064(3)
N2 0.0155(4) 0.0112(4) 0.0164(5) 0.0008(4) -0.0002(4) 0.0056(4)
O1 0.0475(8) 0.0307(6) 0.0443(8) 0.0113(6) 0.0127(7) 0.0301(6)
O2 0.0473(11) 0.0473(11) 0.0201(12) 0.000 0.000 0.0237(5)
Cl1 0.01810(16) 0.01810(16) 0.0109(2) 0.000 0.000 0.00905(8)
Cl2 0.01457(14) 0.01457(14) 0.0204(3) 0.000 0.000 0.00729(7)
Co 0.00894(7) 0.00894(7) 0.00954(12) 0.000 0.000 0.00447(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
C1 N1 1.4772(17) . ?
C1 C2 1.514(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.482(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.4723(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N2 1.482(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N1 C1 1.4772(18) 2 ?
N1 C1 1.4772(17) 3 ?
N1 Co 2.176(3) . ?
N2 Co 2.1519(12) . ?
O1 Cl2 1.4375(14) . ?
O2 Cl2 1.439(3) . ?
Cl1 Co 2.2821(7) . ?
Co N2 2.1519(12) 2 ?
Co N2 2.1519(12) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 110.16(15) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 110.21(13) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N1 C1 110.81(12) . 2 ?
C1 N1 C1 110.81(12) . 3 ?
C1 N1 C1 110.81(12) 2 3 ?
C1 N1 Co 108.10(13) . . ?
C1 N1 Co 108.10(13) 2 . ?
C1 N1 Co 108.10(13) 3 . ?
C3 N2 C4 106.93(14) . . ?
C3 N2 C2 111.31(13) . . ?
C4 N2 C2 108.03(13) . . ?
C3 N2 Co 106.66(9) . . ?
C4 N2 Co 114.97(10) . . ?
C2 N2 Co 108.97(9) . . ?
O1 Cl2 O1 109.08(8) 2_655 3_665 ?
O1 Cl2 O1 109.08(8) 2_655 . ?
O1 Cl2 O1 109.08(8) 3_665 . ?
O1 Cl2 O2 109.86(8) 2_655 . ?
O1 Cl2 O2 109.86(8) 3_665 . ?
O1 Cl2 O2 109.86(8) . . ?
N2 Co N2 117.733(19) 2 3 ?
N2 Co N2 117.732(19) 2 . ?
N2 Co N2 117.733(19) 3 . ?
N2 Co N1 81.26(4) 2 . ?
N2 Co N1 81.26(4) 3 . ?
N2 Co N1 81.26(4) . . ?
N2 Co Cl1 98.74(4) 2 . ?
N2 Co Cl1 98.74(4) 3 . ?
N2 Co Cl1 98.74(4) . . ?
N1 Co Cl1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 52.65(18) . . . . ?
C2 C1 N1 C1 -157.51(17) . . . 2 ?
C2 C1 N1 C1 79.0(3) . . . 3 ?
C2 C1 N1 Co -39.23(14) . . . . ?
C1 C2 N2 C3 79.38(16) . . . . ?
C1 C2 N2 C4 -163.51(13) . . . . ?
C1 C2 N2 Co -37.97(14) . . . . ?
C3 N2 Co N2 -32.17(15) . . . 2 ?
C4 N2 Co N2 -150.51(10) . . . 2 ?
C2 N2 Co N2 88.09(9) . . . 2 ?
C3 N2 Co N2 177.32(10) . . . 3 ?
C4 N2 Co N2 58.99(15) . . . 3 ?
C2 N2 Co N2 -62.42(11) . . . 3 ?
C3 N2 Co N1 -107.43(11) . . . . ?
C4 N2 Co N1 134.24(11) . . . . ?
C2 N2 Co N1 12.83(8) . . . . ?
C3 N2 Co Cl1 72.57(11) . . . . ?
C4 N2 Co Cl1 -45.76(11) . . . . ?
C2 N2 Co Cl1 -167.17(8) . . . . ?
C1 N1 Co N2 -105.56(8) . . . 2 ?
C1 N1 Co N2 14.44(8) 2 . . 2 ?
C1 N1 Co N2 134.44(8) 3 . . 2 ?
C1 N1 Co N2 134.44(8) . . . 3 ?
C1 N1 Co N2 -105.56(8) 2 . . 3 ?
C1 N1 Co N2 14.44(8) 3 . . 3 ?
C1 N1 Co N2 14.44(8) . . . . ?
C1 N1 Co N2 134.44(8) 2 . . . ?
C1 N1 Co N2 -105.56(8) 3 . . . ?


_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 956888'
#######################################################################
#
#                 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_2
#1508t100kGuillotICMMO


_database_code_CSD               'CCDC 956889'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H30 Br Co N4, Br'
_chemical_formula_sum            'C12 H30 Br2 Co N4'
_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         449.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2910 2.4679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 21 3'
_symmetry_int_tables_number      198
_chemical_absolute_configuration ad

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

_cell_length_a                   12.0262(4)
_cell_length_b                   12.0262(4)
_cell_length_c                   12.0262(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1739.34(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      36.28
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    5.576
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.2730
_exptl_absorpt_correction_T_max  0.4387
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         36.28
_reflns_number_total             2791
_reflns_number_gt                2508
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0075P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_number_reflns         2791
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0295
_refine_ls_wR_factor_gt          0.0288
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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
C1 C -0.01818(9) 0.88132(9) 0.81777(9) 0.0120(2) Uani 1 1 d . . .
H1A H -0.0255 0.9365 0.7594 0.014 Uiso 1 1 calc R . .
H1B H -0.0463 0.8111 0.7897 0.014 Uiso 1 1 calc R . .
C3 C 0.25516(9) 0.95046(9) 0.95277(9) 0.0149(2) Uani 1 1 d . . .
H3A H 0.3045 0.9228 0.8964 0.022 Uiso 1 1 calc R . .
H3B H 0.2480 0.8961 1.0108 0.022 Uiso 1 1 calc R . .
H3C H 0.2847 1.0181 0.9831 0.022 Uiso 1 1 calc R . .
C4 C 0.15906(9) 1.06086(9) 0.81799(9) 0.0145(2) Uani 1 1 d . . .
H4A H 0.1815 1.1287 0.8536 0.022 Uiso 1 1 calc R . .
H4B H 0.0901 1.0726 0.7795 0.022 Uiso 1 1 calc R . .
H4C H 0.2152 1.0383 0.7659 0.022 Uiso 1 1 calc R . .
C12 C 0.10290(9) 0.86876(9) 0.84907(9) 0.0122(2) Uani 1 1 d . . .
H12A H 0.1115 0.8066 0.8997 0.015 Uiso 1 1 calc R . .
H12B H 0.1465 0.8535 0.7830 0.015 Uiso 1 1 calc R . .
N1 N -0.08399(7) 0.91601(7) 0.91601(7) 0.0103(3) Uani 1 3 d S . .
N2 N 0.14412(7) 0.97262(7) 0.90312(7) 0.01067(16) Uani 1 1 d . . .
Co Co 0.022053(12) 1.022053(12) 1.022053(12) 0.00780(5) Uani 1 3 d S . .
Br1 Br 0.139728(8) 1.139728(8) 1.139728(8) 0.01151(4) Uani 1 3 d S . .
Br2 Br 0.936679(9) 0.063321(9) 0.563321(9) 0.01435(4) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0141(5) 0.0120(5) 0.0100(5) -0.0023(4) 0.0012(4) -0.0011(4)
C3 0.0106(5) 0.0171(6) 0.0170(5) -0.0018(4) 0.0006(4) 0.0017(4)
C4 0.0160(5) 0.0124(5) 0.0152(5) 0.0004(4) 0.0030(4) -0.0016(4)
C12 0.0140(5) 0.0099(5) 0.0127(5) -0.0029(4) 0.0030(4) 0.0000(4)
N1 0.0103(3) 0.0103(3) 0.0103(3) 0.0004(3) 0.0004(3) 0.0004(3)
N2 0.0105(4) 0.0095(4) 0.0120(4) -0.0015(3) 0.0011(4) -0.0003(4)
Co 0.00780(5) 0.00780(5) 0.00780(5) 0.00021(5) 0.00021(5) 0.00021(5)
Br1 0.01151(4) 0.01151(4) 0.01151(4) -0.00166(4) -0.00166(4) -0.00166(4)
Br2 0.01435(4) 0.01435(4) 0.01435(4) 0.00127(4) -0.00127(4) -0.00127(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
C1 N1 1.4819(11) . ?
C1 C12 1.5115(15) . ?
C3 N2 1.4868(13) . ?
C4 N2 1.4854(13) . ?
C12 N2 1.4928(13) . ?
N1 C1 1.4820(11) 9_456 ?
N1 C1 1.4820(11) 5_465 ?
N1 Co 2.2089(15) . ?
N2 Co 2.1341(9) . ?
Co N2 2.1342(9) 9_456 ?
Co N2 2.1342(9) 5_465 ?
Co Br1 2.4512(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C12 110.13(9) . . ?
N2 C12 C1 110.16(9) . . ?
C1 N1 C1 110.59(6) . 9_456 ?
C1 N1 C1 110.60(6) . 5_465 ?
C1 N1 C1 110.60(6) 9_456 5_465 ?
C1 N1 Co 108.32(7) . . ?
C1 N1 Co 108.32(7) 9_456 . ?
C1 N1 Co 108.32(7) 5_465 . ?
C4 N2 C3 107.23(8) . . ?
C4 N2 C12 109.75(8) . . ?
C3 N2 C12 108.86(8) . . ?
C4 N2 Co 110.24(6) . . ?
C3 N2 Co 113.49(6) . . ?
C12 N2 Co 107.25(6) . . ?
N2 Co N2 117.772(12) . 9_456 ?
N2 Co N2 117.774(12) . 5_465 ?
N2 Co N2 117.773(12) 9_456 5_465 ?
N2 Co N1 81.34(2) . . ?
N2 Co N1 81.34(2) 9_456 . ?
N2 Co N1 81.34(2) 5_465 . ?
N2 Co Br1 98.66(2) . . ?
N2 Co Br1 98.66(2) 9_456 . ?
N2 Co Br1 98.66(2) 5_465 . ?
N1 Co Br1 180.000(19) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 956889'
#######################################################################
#
#                 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_1795GuillotICMMO

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H30 Cl N4 Zn, Cl O4 '
_chemical_formula_sum            'C12 H30 Cl2 N4 O4 Zn'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         430.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4353 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_int_tables_number      161
_chemical_absolute_configuration ad

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   9.9025(3)
_cell_length_b                   9.9025(3)
_cell_length_c                   33.1835(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2818.0(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    4352
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      36.58
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9823
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         36.71
_reflns_number_total             2197
_reflns_number_gt                1810
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0073P)²+6.0769P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_number_reflns         2197
_refine_ls_number_parameters     72
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.0396(3) 0.1576(2) 0.71807(7) 0.0238(4) Uani 1 1 d . . .
H1A H 0.0788 0.1744 0.7455 0.029 Uiso 1 1 calc R . .
H1B H -0.0537 0.1665 0.7178 0.029 Uiso 1 1 calc R . .
C2 C 0.1607(3) 0.2804(3) 0.69097(7) 0.0248(4) Uani 1 1 d . . .
H2A H 0.1759 0.3818 0.6985 0.030 Uiso 1 1 calc R . .
H2B H 0.2591 0.2828 0.6945 0.030 Uiso 1 1 calc R . .
C3 C 0.0001(3) 0.2983(2) 0.63805(11) 0.0266(4) Uani 1 1 d . . .
H3A H 0.0425 0.4062 0.6449 0.040 Uiso 1 1 calc R . .
H3B H -0.0944 0.2364 0.6529 0.040 Uiso 1 1 calc R . .
H3C H -0.0220 0.2844 0.6097 0.040 Uiso 1 1 calc R . .
C4 C 0.2537(3) 0.3425(3) 0.62286(9) 0.0284(5) Uani 1 1 d . . .
H4A H 0.3336 0.3194 0.6303 0.043 Uiso 1 1 calc R . .
H4B H 0.2909 0.4515 0.6270 0.043 Uiso 1 1 calc R . .
H4C H 0.2272 0.3170 0.5950 0.043 Uiso 1 1 calc R . .
N1 N 0.0000 0.0000 0.70485(9) 0.0126(5) Uani 1 3 d S . .
N2 N 0.11341(17) 0.24922(18) 0.64814(5) 0.0147(3) Uani 1 1 d . . .
O1 O 0.7044(2) 0.2197(2) 0.71055(7) 0.0369(4) Uani 1 1 d . . .
O2 O 0.6667 0.3333 0.65240(10) 0.0384(7) Uani 1 3 d S . .
Cl1 Cl 0.0000 0.0000 0.57009(2) 0.01643(16) Uani 1 3 d S . .
Cl2 Cl 0.6667 0.3333 0.69596(2) 0.01668(15) Uani 1 3 d S . .
Zn Zn 0.0000 0.0000 0.639041(7) 0.00973(7) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0324(10) 0.0184(9) 0.0184(8) -0.0045(7) 0.0001(8) 0.0111(8)
C2 0.0282(10) 0.0172(8) 0.0241(9) -0.0043(7) -0.0029(8) 0.0075(8)
C3 0.0247(9) 0.0169(9) 0.0407(11) -0.0022(10) -0.0048(8) 0.0123(9)
C4 0.0186(9) 0.0174(9) 0.0428(13) 0.0025(9) 0.0074(9) 0.0043(7)
N1 0.0121(8) 0.0121(8) 0.0137(11) 0.000 0.000 0.0061(4)
N2 0.0147(7) 0.0108(6) 0.0177(6) 0.0006(5) -0.0007(6) 0.0056(6)
O1 0.0488(11) 0.0328(9) 0.0446(11) 0.0112(8) 0.0112(9) 0.0322(9)
O2 0.0473(12) 0.0473(12) 0.0205(14) 0.000 0.000 0.0237(6)
Cl1 0.0187(2) 0.0187(2) 0.0120(3) 0.000 0.000 0.00933(12)
Cl2 0.01453(19) 0.01453(19) 0.0210(4) 0.000 0.000 0.00727(10)
Zn 0.00917(8) 0.00917(8) 0.01085(13) 0.000 0.000 0.00459(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
C1 N1 1.473(2) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.480(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.467(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N2 1.484(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N1 C1 1.473(2) 2 ?
N1 C1 1.473(2) 3 ?
N1 Zn 2.184(3) . ?
N2 Zn 2.1614(15) . ?
O1 Cl2 1.4359(17) . ?
O2 Cl2 1.445(3) . ?
Cl1 Zn 2.2881(9) . ?
Cl2 O1 1.4359(18) 2_655 ?
Cl2 O1 1.4359(17) 3_665 ?
Zn N2 2.1614(16) 2 ?
Zn N2 2.1614(15) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.11(19) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.34(17) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N1 C1 111.54(14) . 2 ?
C1 N1 C1 111.54(14) . 3 ?
C1 N1 C1 111.54(14) 2 3 ?
C1 N1 Zn 107.32(15) . . ?
C1 N1 Zn 107.31(15) 2 . ?
C1 N1 Zn 107.31(15) 3 . ?
C3 N2 C2 111.38(18) . . ?
C3 N2 C4 107.31(18) . . ?
C2 N2 C4 108.24(17) . . ?
C3 N2 Zn 107.43(12) . . ?
C2 N2 Zn 107.59(12) . . ?
C4 N2 Zn 114.96(13) . . ?
O1 Cl2 O1 109.23(10) . 2_655 ?
O1 Cl2 O1 109.23(10) . 3_665 ?
O1 Cl2 O1 109.23(10) 2_655 3_665 ?
O1 Cl2 O2 109.71(10) . . ?
O1 Cl2 O2 109.71(10) 2_655 . ?
O1 Cl2 O2 109.71(10) 3_665 . ?
N2 Zn N2 118.08(2) 2 . ?
N2 Zn N2 118.08(2) 2 3 ?
N2 Zn N2 118.08(2) . 3 ?
N2 Zn N1 81.97(4) 2 . ?
N2 Zn N1 81.97(4) . . ?
N2 Zn N1 81.97(4) 3 . ?
N2 Zn Cl1 98.03(4) 2 . ?
N2 Zn Cl1 98.03(4) . . ?
N2 Zn Cl1 98.03(4) 3 . ?
N1 Zn Cl1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 52.7(2) . . . . ?
C2 C1 N1 C1 -155.0(2) . . . 2 ?
C2 C1 N1 C1 79.5(3) . . . 3 ?
C2 C1 N1 Zn -37.72(19) . . . . ?
C1 C2 N2 C3 79.3(2) . . . . ?
C1 C2 N2 C4 -162.98(18) . . . . ?
C1 C2 N2 Zn -38.2(2) . . . . ?
C3 N2 Zn N2 -30.2(2) . . . 2 ?
C2 N2 Zn N2 89.80(13) . . . 2 ?
C4 N2 Zn N2 -149.56(14) . . . 2 ?
C3 N2 Zn N2 177.00(15) . . . 3 ?
C2 N2 Zn N2 -62.99(15) . . . 3 ?
C4 N2 Zn N2 57.66(19) . . . 3 ?
C3 N2 Zn N1 -106.61(16) . . . . ?
C2 N2 Zn N1 13.41(12) . . . . ?
C4 N2 Zn N1 134.05(15) . . . . ?
C3 N2 Zn Cl1 73.39(16) . . . . ?
C2 N2 Zn Cl1 -166.59(12) . . . . ?
C4 N2 Zn Cl1 -45.95(15) . . . . ?
C1 N1 Zn N2 -106.93(11) . . . 2 ?
C1 N1 Zn N2 13.07(11) 2 . . 2 ?
C1 N1 Zn N2 133.07(11) 3 . . 2 ?
C1 N1 Zn N2 13.07(11) . . . . ?
C1 N1 Zn N2 133.08(11) 2 . . . ?
C1 N1 Zn N2 -106.92(11) 3 . . . ?
C1 N1 Zn N2 133.08(11) . . . 3 ?
C1 N1 Zn N2 -106.92(11) 2 . . 3 ?
C1 N1 Zn N2 13.08(11) 3 . . 3 ?


_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.072

_database_code_depnum_ccdc_archive 'CCDC 981004'
