# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  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. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 928716'
#TrackingRef 'web_deposit_cif_file_0_PabloAlbores_1363005989.albores_etal.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 Cl4 Fe2 N10 O'
_chemical_formula_weight         673.91
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
_cell_length_a                   11.978(4)
_cell_length_b                   16.464(5)
_cell_length_c                   29.114(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5741(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_T_max  1.1165
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_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            15768
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         28.00
_reflns_number_total             1739
_reflns_number_gt                1289
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0562P)^2^+65.3994P] where P=(Fo^2^+2Fc^2^)/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         1739
_refine_ls_number_parameters     113
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_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
Fe1 Fe 0.1250 0.1250 0.30251(3) 0.0264(3) Uani 1 2 d S . .
Cl2 Cl 0.19268(10) 0.22199(7) 0.35620(4) 0.0375(3) Uani 1 1 d . . .
N1 N -0.0448(3) 0.1738(2) 0.29042(12) 0.0266(8) Uani 1 1 d . . .
N2 N 0.1067(3) 0.0329(2) 0.24594(12) 0.0281(8) Uani 1 1 d . . .
C5 C -0.0515(3) 0.2384(2) 0.26207(13) 0.0228(8) Uani 1 1 d . . .
C6 C -0.1392(4) 0.1538(3) 0.31255(15) 0.0326(10) Uani 1 1 d . . .
H6 H -0.1385 0.1084 0.3327 0.039 Uiso 1 1 calc R . .
C7 C -0.2372(4) 0.1969(3) 0.30712(16) 0.0349(11) Uani 1 1 d . . .
H7 H -0.3031 0.1825 0.3234 0.042 Uiso 1 1 calc R . .
C9 C 0.0147(4) 0.0120(3) 0.22313(16) 0.0331(10) Uani 1 1 d . . .
H9 H -0.0516 0.0427 0.2277 0.040 Uiso 1 1 calc R . .
C3S C 0.3509(15) 0.3575(10) 0.4394(7) 0.068(5) Uani 0.50 1 d P . .
N1S N 0.2667(10) 0.2925(8) 0.4767(4) 0.073(3) Uani 0.50 1 d P . .
C2S C 0.3239(14) 0.3366(10) 0.4600(6) 0.048(3) Uani 0.50 1 d P . .
C1S C -0.077(3) 0.3750 0.3750 0.148(16) Uani 0.50 2 d SPD . .
O2S O 0.038(4) 0.3750 0.3750 0.135(19) Uani 0.1088(19) 2 d SPD A 1
O3S O -0.1250 0.3750 0.332(2) 0.135(19) Uani 0.001(18) 2 d SPD . 2
O4S O -0.001(4) 0.3553(13) 0.3410(8) 0.135(19) Uani 0.195(9) 1 d PD A 3
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
Fe1 0.0268(4) 0.0283(5) 0.0239(5) 0.000 0.000 0.0031(4)
Cl2 0.0426(7) 0.0342(6) 0.0359(6) -0.0085(5) 0.0070(5) -0.0080(5)
N1 0.0251(18) 0.0302(19) 0.0246(18) 0.0021(15) 0.0033(14) 0.0014(15)
N2 0.0267(19) 0.0306(18) 0.0268(18) -0.0031(15) -0.0033(14) 0.0021(15)
C5 0.025(2) 0.0218(19) 0.0219(19) -0.0002(16) 0.0020(16) -0.0001(16)
C6 0.034(2) 0.039(2) 0.025(2) 0.0026(19) 0.0040(18) -0.003(2)
C7 0.027(2) 0.045(3) 0.033(2) 0.006(2) 0.0077(18) 0.001(2)
C9 0.023(2) 0.042(3) 0.033(2) -0.001(2) -0.0052(18) 0.0070(19)
C3S 0.054(16) 0.044(13) 0.105(15) 0.002(10) -0.023(11) 0.002(8)
N1S 0.054(7) 0.099(10) 0.067(8) -0.024(7) -0.011(6) -0.009(7)
C2S 0.039(8) 0.044(9) 0.060(10) -0.011(7) 0.000(7) 0.009(7)
C1S 0.13(3) 0.14(3) 0.18(3) 0.12(3) 0.000 0.000
O2S 0.34(6) 0.018(10) 0.048(14) 0.004(10) 0.000 0.000
O3S 0.34(6) 0.018(10) 0.048(14) 0.004(10) 0.000 0.000
O4S 0.34(6) 0.018(10) 0.048(14) 0.004(10) 0.000 0.000
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.215(4) 2 ?
Fe1 N1 2.215(4) . ?
Fe1 N2 2.249(4) 2 ?
Fe1 N2 2.249(4) . ?
Fe1 Cl2 2.3771(13) . ?
Fe1 Cl2 2.3771(13) 2 ?
N1 C6 1.342(6) . ?
N1 C5 1.349(5) . ?
N2 C9 1.332(6) . ?
N2 C5 1.341(5) 26 ?
C5 N2 1.341(5) 22 ?
C5 C5 1.469(8) 21 ?
C6 C7 1.380(6) . ?
C7 C9 1.388(7) 22 ?
C9 C7 1.388(7) 26 ?
C3S C2S 0.761(18) . ?
C3S C3S 0.82(3) 14 ?
C3S C2S 1.42(2) 14 ?
C3S N1S 1.826(19) . ?
N1S C2S 1.110(18) . ?
C2S C3S 1.42(2) 14 ?
C2S C2S 1.76(3) 14 ?
C1S C1S 1.16(7) 14_455 ?
C1S O2S 1.37(4) . ?
C1S O3S 1.38(5) . ?
C1S O3S 1.38(5) 7 ?
C1S O4S 1.38(4) 7 ?
C1S O4S 1.38(4) . ?
O3S C1S 1.38(5) 14_455 ?
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 Fe1 N1 161.72(18) 2 . ?
N1 Fe1 N2 92.24(13) 2 2 ?
N1 Fe1 N2 74.24(13) . 2 ?
N1 Fe1 N2 74.24(13) 2 . ?
N1 Fe1 N2 92.24(13) . . ?
N2 Fe1 N2 85.86(19) 2 . ?
N1 Fe1 Cl2 92.01(10) 2 . ?
N1 Fe1 Cl2 100.01(10) . . ?
N2 Fe1 Cl2 89.74(10) 2 . ?
N2 Fe1 Cl2 165.36(9) . . ?
N1 Fe1 Cl2 100.01(10) 2 2 ?
N1 Fe1 Cl2 92.01(10) . 2 ?
N2 Fe1 Cl2 165.36(9) 2 2 ?
N2 Fe1 Cl2 89.74(10) . 2 ?
Cl2 Fe1 Cl2 97.77(7) . 2 ?
C6 N1 C5 116.0(4) . . ?
C6 N1 Fe1 127.4(3) . . ?
C5 N1 Fe1 116.0(3) . . ?
C9 N2 C5 116.8(4) . 26 ?
C9 N2 Fe1 128.3(3) . . ?
C5 N2 Fe1 114.5(3) 26 . ?
N2 C5 N1 125.8(4) 22 . ?
N2 C5 C5 117.6(4) 22 21 ?
N1 C5 C5 116.6(4) . 21 ?
N1 C6 C7 122.4(4) . . ?
C6 C7 C9 117.1(4) . 22 ?
N2 C9 C7 122.0(4) . 26 ?
C2S C3S C3S 128(2) . 14 ?
C2S C3S C2S 103(3) . 14 ?
C3S C3S C2S 24.9(10) 14 14 ?
C2S C3S N1S 15(2) . . ?
C3S C3S N1S 143.6(7) 14 . ?
C2S C3S N1S 118.7(16) 14 . ?
C2S N1S C3S 10.4(13) . . ?
C3S C2S N1S 154(3) . . ?
C3S C2S C3S 26.8(18) . 14 ?
N1S C2S C3S 178.5(19) . 14 ?
C3S C2S C2S 52(2) . 14 ?
N1S C2S C2S 154.0(11) . 14 ?
C3S C2S C2S 24.9(10) 14 14 ?
C1S C1S O2S 180.000(12) 14_455 . ?
C1S C1S O3S 65(2) 14_455 . ?
O2S C1S O3S 115(2) . . ?
C1S C1S O3S 65(2) 14_455 7 ?
O2S C1S O3S 115(2) . 7 ?
O3S C1S O3S 130(4) . 7 ?
C1S C1S O4S 131(2) 14_455 7 ?
O2S C1S O4S 49(2) . 7 ?
O3S C1S O4S 158(3) . 7 ?
O3S C1S O4S 68.0(17) 7 7 ?
C1S C1S O4S 131(2) 14_455 . ?
O2S C1S O4S 49(2) . . ?
O3S C1S O4S 68.0(17) . . ?
O3S C1S O4S 158(3) 7 . ?
O4S C1S O4S 98(4) 7 . ?
C1S O3S C1S 50(4) . 14_455 ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.114


data_2
_database_code_depnum_ccdc_archive 'CCDC 928717'
#TrackingRef 'web_deposit_cif_file_0_PabloAlbores_1363005989.albores_etal.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 Cl4 Co2 N10 O'
_chemical_formula_weight         680.07
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'
O O 0.0106 0.0060 '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           orthorhombic
_symmetry_space_group_name_H-M   Fddd
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
_cell_length_a                   11.7256(14)
_cell_length_b                   16.5129(19)
_cell_length_c                   29.182(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5650(1)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_T_max  0.9325
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_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            9531
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.78
_reflns_number_total             1513
_reflns_number_gt                1100
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0287P)^2^+148.6590P] where P=(Fo^2^+2Fc^2^)/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         1513
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.6250 0.1250 0.29836(5) 0.0297(4) Uani 1 2 d S . .
Cl2 Cl 0.68560(17) 0.22382(12) 0.35132(7) 0.0410(5) Uani 1 1 d . . .
N1 N 0.7948(5) 0.0761(3) 0.29038(19) 0.0263(13) Uani 1 1 d . . .
N2 N 0.6052(4) 0.0352(3) 0.24352(19) 0.0281(13) Uani 1 1 d . . .
C5 C 0.8023(6) 0.0110(4) 0.2628(2) 0.0236(14) Uani 1 1 d . . .
C6 C 0.8895(6) 0.0946(5) 0.3136(2) 0.0343(17) Uani 1 1 d . . .
H6 H 0.8888 0.1391 0.3331 0.041 Uiso 1 1 calc R . .
C7 C 0.9884(6) 0.0498(5) 0.3095(2) 0.0355(18) Uani 1 1 d . . .
H7 H 1.0537 0.0629 0.3260 0.043 Uiso 1 1 calc R . .
C8 C 0.5140(6) 0.0150(5) 0.2199(3) 0.0363(18) Uani 1 1 d . . .
H8 H 0.4483 0.0460 0.2232 0.044 Uiso 1 1 calc R . .
C4S C 0.411(2) 0.3750 0.3750 0.066(10) Uani 0.50 2 d SP . .
O1S O 0.477(3) 0.3495(14) 0.3413(8) 0.069(9) Uani 0.25 1 d P . .
C2S C 0.832(4) 0.396(2) 0.3097(14) 0.100(18) Uani 0.50 1 d P . .
N1S N 0.7737(15) 0.4518(12) 0.2743(6) 0.073(5) Uani 0.50 1 d P . .
C3S C 0.913(2) 0.3397(19) 0.2932(11) 0.042(6) Uani 0.50 1 d P . .
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 0.0251(7) 0.0373(8) 0.0266(7) 0.000 0.000 0.0005(7)
Cl2 0.0412(11) 0.0421(11) 0.0397(11) -0.0092(9) 0.0107(9) -0.0124(9)
N1 0.024(3) 0.031(3) 0.024(3) 0.003(2) -0.005(2) -0.003(3)
N2 0.022(3) 0.036(3) 0.026(3) -0.002(3) -0.005(2) 0.000(3)
C5 0.026(3) 0.020(3) 0.025(4) 0.007(3) -0.002(3) -0.003(3)
C6 0.029(4) 0.047(5) 0.027(4) -0.001(3) -0.005(3) -0.006(3)
C7 0.027(4) 0.048(5) 0.031(4) -0.003(3) -0.014(3) -0.003(3)
C8 0.023(4) 0.047(5) 0.039(4) 0.003(4) -0.009(3) 0.007(3)
C4S 0.08(3) 0.049(14) 0.067(17) 0.013(19) 0.000 0.000
O1S 0.12(2) 0.039(14) 0.052(16) -0.008(12) -0.021(16) 0.042(15)
C2S 0.13(3) 0.032(18) 0.14(4) 0.025(18) 0.06(2) -0.020(14)
N1S 0.047(10) 0.100(15) 0.070(13) -0.035(11) 0.017(9) -0.014(11)
C3S 0.019(9) 0.038(16) 0.069(19) -0.011(12) -0.007(10) -0.012(9)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.161(5) 2_655 ?
Co1 N1 2.161(5) . ?
Co1 N2 2.194(6) . ?
Co1 N2 2.194(6) 2_655 ?
Co1 Cl2 2.357(2) . ?
Co1 Cl2 2.357(2) 2_655 ?
N1 C6 1.336(9) . ?
N1 C5 1.347(8) . ?
N2 C8 1.317(9) . ?
N2 C5 1.338(8) 25_655 ?
C5 N2 1.338(8) 25_655 ?
C5 C5 1.481(13) 25_655 ?
C6 C7 1.380(10) . ?
C7 C8 1.370(11) 25_655 ?
C8 C7 1.370(11) 25_655 ?
C4S C4S 0.84(5) 14 ?
C4S O1S 1.32(3) 7 ?
C4S O1S 1.32(3) . ?
C2S C3S 1.41(4) . ?
N1S C3S 1.15(3) 14_655 ?
C3S C2S 0.54(5) 14_655 ?
C3S N1S 1.15(3) 14_655 ?
C3S C3S 1.47(7) 14_655 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 167.6(3) 2_655 . ?
N1 Co1 N2 94.4(2) 2_655 . ?
N1 Co1 N2 76.5(2) . . ?
N1 Co1 N2 76.5(2) 2_655 2_655 ?
N1 Co1 N2 94.4(2) . 2_655 ?
N2 Co1 N2 86.3(3) . 2_655 ?
N1 Co1 Cl2 95.15(16) 2_655 . ?
N1 Co1 Cl2 92.96(16) . . ?
N2 Co1 Cl2 167.95(15) . . ?
N2 Co1 Cl2 88.76(16) 2_655 . ?
N1 Co1 Cl2 92.96(16) 2_655 2_655 ?
N1 Co1 Cl2 95.15(16) . 2_655 ?
N2 Co1 Cl2 88.76(16) . 2_655 ?
N2 Co1 Cl2 167.95(15) 2_655 2_655 ?
Cl2 Co1 Cl2 98.06(11) . 2_655 ?
C6 N1 C5 115.5(6) . . ?
C6 N1 Co1 128.8(5) . . ?
C5 N1 Co1 115.1(4) . . ?
C8 N2 C5 116.2(6) . 25_655 ?
C8 N2 Co1 129.8(5) . . ?
C5 N2 Co1 113.6(4) 25_655 . ?
N2 C5 N1 126.2(6) 25_655 . ?
N2 C5 C5 117.5(7) 25_655 25_655 ?
N1 C5 C5 116.2(7) . 25_655 ?
N1 C6 C7 122.2(7) . . ?
C8 C7 C6 117.1(7) 25_655 . ?
N2 C8 C7 122.8(7) . 25_655 ?
C4S C4S O1S 126.0(16) 14 7 ?
C4S C4S O1S 126.0(16) 14 . ?
O1S C4S O1S 108(3) 7 . ?
C2S C3S N1S 129(9) 14_655 14_655 ?
C2S C3S C2S 58(8) 14_655 . ?
N1S C3S C2S 171(4) 14_655 . ?
C2S C3S C3S 73(8) 14_655 14_655 ?
N1S C3S C3S 150(2) 14_655 14_655 ?
C2S C3S C3S 21.6(19) . 14_655 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.78
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.119
#END