#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:36:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005262
loop_
_publ_author_name
'Cisnetti, Federico'
'Guillot, Régis'
'Desmadril, Michel'
'Pelosi, Giorgio'
'Policar, Clotilde'
_publ_section_title
;
 Glycoligands and Co(II) glycocomplexes. Investigation of the variation
 of the sugar-scaffold on the structure and chirality measured by
 circular dichroism.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1473
_journal_page_last               1476
_journal_paper_doi               10.1039/b618714e
_journal_year                    2007
_chemical_formula_moiety         'C24 H27 Co N3 O5, 2(Cl O4)'
_chemical_formula_sum            'C24 H27 Cl2 Co N3 O13'
_chemical_formula_weight         695.32
_chemical_name_common
;(2,3,5-tri-O-(2-picolyl)-alpha-D-methyl-lyxofuranoside
Co(ii)) 2(ClO4)
;
_chemical_name_systematic
'[2,3,5-tri-O-(2-picolyl)-α-D-methyl-lyxofuranoside Co(II)] 2(ClO4)'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.004(5)
_cell_length_b                   15.277(5)
_cell_length_c                   18.573(5)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.31
_cell_volume                     2838.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19202
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+1.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                6865
_reflns_number_total             7299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618714e.txt
_cod_data_source_block           344GuillotICMMO4
_cod_database_code               7005262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Co Co 0.10406(3) 0.944533(19) 0.712292(15) 0.01522(7) Uani 1 1 d . . .
O1 O 0.48650(17) 0.94553(13) 0.51912(9) 0.0262(4) Uani 1 1 d . . .
O2 O 0.24167(17) 0.87134(10) 0.64761(9) 0.0208(3) Uani 1 1 d . . .
O3 O 0.13764(18) 1.02326(14) 0.62441(10) 0.0336(5) Uani 1 1 d . . .
O4 O 0.47210(17) 0.97828(11) 0.64153(9) 0.0223(3) Uani 1 1 d . . .
O5 O 0.26946(17) 1.01630(10) 0.74914(9) 0.0195(3) Uani 1 1 d . . .
N2 N -0.01200(19) 0.83632(13) 0.67756(10) 0.0184(4) Uani 1 1 d . . .
N3 N -0.05945(19) 1.02981(11) 0.70893(11) 0.0169(3) Uani 1 1 d . . .
N5 N 0.13235(18) 0.89790(11) 0.81547(10) 0.0158(4) Uani 1 1 d . . .
C1 C 0.4440(2) 0.91598(15) 0.58638(13) 0.0196(4) Uani 1 1 d . . .
H1 H 0.4820 0.8585 0.5978 0.024 Uiso 1 1 calc R . .
C2 C 0.2936(2) 0.91284(15) 0.58354(13) 0.0188(4) Uani 1 1 d . . .
H2 H 0.2597 0.8863 0.5391 0.023 Uiso 1 1 calc R . .
C3 C 0.2615(2) 1.01093(15) 0.58904(13) 0.0218(5) Uani 1 1 d . . .
H3 H 0.2595 1.0376 0.5411 0.026 Uiso 1 1 calc R . .
C4 C 0.3781(2) 1.04854(15) 0.63361(13) 0.0223(5) Uani 1 1 d . . .
H4 H 0.4203 1.0962 0.6065 0.027 Uiso 1 1 calc R . .
C5 C 0.3395(3) 1.08185(14) 0.70748(14) 0.0248(5) Uani 1 1 d . . .
H5A H 0.4195 1.0995 0.7332 0.030 Uiso 1 1 calc R . .
H5B H 0.2829 1.1330 0.7022 0.030 Uiso 1 1 calc R . .
C10 C 0.6288(3) 0.9529(2) 0.51463(17) 0.0417(7) Uani 1 1 d . . .
H10A H 0.6534 0.9736 0.4677 0.063 Uiso 1 1 calc R . .
H10B H 0.6687 0.8966 0.5228 0.063 Uiso 1 1 calc R . .
H10C H 0.6600 0.9934 0.5504 0.063 Uiso 1 1 calc R . .
C20 C 0.2031(3) 0.78084(15) 0.63834(15) 0.0252(5) Uani 1 1 d . . .
H20A H 0.2478 0.7450 0.6741 0.030 Uiso 1 1 calc R . .
H20B H 0.2303 0.7607 0.5910 0.030 Uiso 1 1 calc R . .
C21 C 0.0544(2) 0.77144(14) 0.64622(13) 0.0193(4) Uani 1 1 d . . .
C22 C -0.0101(3) 0.69529(15) 0.62326(13) 0.0258(5) Uani 1 1 d . . .
H22 H 0.0381 0.6509 0.6008 0.031 Uiso 1 1 calc R . .
C23 C -0.1458(3) 0.68652(17) 0.63421(14) 0.0295(6) Uani 1 1 d . . .
H23 H -0.1901 0.6361 0.6194 0.035 Uiso 1 1 calc R . .
C24 C -0.2152(3) 0.75363(17) 0.66749(14) 0.0265(5) Uani 1 1 d . . .
H24 H -0.3066 0.7489 0.6759 0.032 Uiso 1 1 calc R . .
C25 C -0.1456(2) 0.82803(16) 0.68799(13) 0.0218(5) Uani 1 1 d . . .
H25 H -0.1920 0.8738 0.7096 0.026 Uiso 1 1 calc R . .
C30 C 0.0294(2) 1.06269(17) 0.58964(13) 0.0240(5) Uani 1 1 d . . .
H30A H -0.0018 1.0264 0.5502 0.029 Uiso 1 1 calc R . .
H30B H 0.0546 1.1195 0.5707 0.029 Uiso 1 1 calc R . .
C31 C -0.0780(2) 1.07219(13) 0.64639(13) 0.0174(4) Uani 1 1 d . . .
C32 C -0.1918(2) 1.12260(15) 0.63337(14) 0.0230(5) Uani 1 1 d . . .
H32 H -0.2037 1.1500 0.5891 0.028 Uiso 1 1 calc R . .
C33 C -0.2859(2) 1.13126(15) 0.68670(15) 0.0255(5) Uani 1 1 d . . .
H33 H -0.3617 1.1653 0.6792 0.031 Uiso 1 1 calc R . .
C34 C -0.2669(2) 1.08892(15) 0.75173(14) 0.0237(5) Uani 1 1 d . . .
H34 H -0.3293 1.0940 0.7886 0.028 Uiso 1 1 calc R . .
C35 C -0.1531(2) 1.03900(14) 0.76051(13) 0.0207(4) Uani 1 1 d . . .
H35 H -0.1404 1.0103 0.8041 0.025 Uiso 1 1 calc R . .
C50 C 0.3496(2) 0.96504(15) 0.79740(12) 0.0204(4) Uani 1 1 d . . .
H50A H 0.4036 1.0029 0.8276 0.024 Uiso 1 1 calc R . .
H50B H 0.4086 0.9267 0.7705 0.024 Uiso 1 1 calc R . .
C51 C 0.2552(2) 0.91240(14) 0.84248(12) 0.0165(4) Uani 1 1 d . . .
C52 C 0.2923(2) 0.87978(14) 0.90916(13) 0.0195(4) Uani 1 1 d . . .
H52 H 0.3780 0.8896 0.9268 0.023 Uiso 1 1 calc R . .
C53 C 0.2010(3) 0.83263(14) 0.94912(13) 0.0210(5) Uani 1 1 d . . .
H53 H 0.2251 0.8091 0.9934 0.025 Uiso 1 1 calc R . .
C54 C 0.0724(2) 0.82074(14) 0.92229(12) 0.0208(4) Uani 1 1 d . . .
H54 H 0.0079 0.7916 0.9493 0.025 Uiso 1 1 calc R . .
C55 C 0.0427(2) 0.85306(14) 0.85485(13) 0.0195(4) Uani 1 1 d . . .
H55 H -0.0421 0.8435 0.8360 0.023 Uiso 1 1 calc R . .
Cl1 Cl 0.01038(6) 0.85220(4) 0.44252(3) 0.02557(13) Uani 1 1 d . . .
O10 O -0.4496(2) 0.77375(14) 0.84088(12) 0.0375(5) Uani 1 1 d . . .
O11 O -0.3910(2) 0.83323(13) 0.95293(10) 0.0324(4) Uani 1 1 d . . .
O12 O -0.23272(17) 0.75192(11) 0.88642(10) 0.0229(3) Uani 1 1 d . . .
O13 O -0.3001(2) 0.89154(13) 0.84707(12) 0.0388(5) Uani 1 1 d . . .
Cl2 Cl -0.34381(5) 0.81297(3) 0.88188(3) 0.01746(10) Uani 1 1 d . . .
O20 O 0.0860(2) 0.93157(12) 0.45073(11) 0.0375(5) Uani 1 1 d . . .
O21 O -0.1127(3) 0.8564(2) 0.47922(18) 0.0756(9) Uani 1 1 d . . .
O22 O 0.0905(2) 0.78166(13) 0.47188(11) 0.0381(5) Uani 1 1 d . . .
O23 O -0.0096(2) 0.83481(14) 0.36663(11) 0.0371(5) Uani 1 1 d . . .
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'
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
O3 Co N5 156.49(8) . . ?
O3 Co N3 74.91(7) . . ?
N5 Co N3 110.48(8) . . ?
O3 Co O5 79.89(8) . . ?
N5 Co O5 76.68(7) . . ?
N3 Co O5 107.50(7) . . ?
O3 Co N2 107.70(9) . . ?
N5 Co N2 95.07(7) . . ?
N3 Co N2 92.77(8) . . ?
O5 Co N2 159.67(7) . . ?
O3 Co O2 75.82(7) . . ?
N5 Co O2 104.62(7) . . ?
N3 Co O2 144.17(7) . . ?
O5 Co O2 87.07(7) . . ?
N2 Co O2 76.96(8) . . ?
C1 O1 C10 112.4(2) . . ?
C2 O2 C20 114.68(19) . . ?
C2 O2 Co 117.63(13) . . ?
C20 O2 Co 113.23(14) . . ?
C30 O3 C3 121.43(18) . . ?
C30 O3 Co 119.52(14) . . ?
C3 O3 Co 115.71(14) . . ?
C1 O4 C4 107.27(17) . . ?
C50 O5 C5 116.19(19) . . ?
C50 O5 Co 111.02(13) . . ?
C5 O5 Co 124.67(15) . . ?
C21 N2 C25 119.1(2) . . ?
C21 N2 Co 116.18(16) . . ?
C25 N2 Co 124.67(17) . . ?
C31 N3 C35 118.0(2) . . ?
C31 N3 Co 115.72(15) . . ?
C35 N3 Co 125.96(16) . . ?
C55 N5 C51 119.3(2) . . ?
C55 N5 Co 126.11(16) . . ?
C51 N5 Co 114.49(14) . . ?
O1 C1 O4 111.55(19) . . ?
O1 C1 C2 106.4(2) . . ?
O4 C1 C2 104.06(18) . . ?
O1 C1 H1 111.5 . . ?
O4 C1 H1 111.5 . . ?
C2 C1 H1 111.5 . . ?
O2 C2 C1 110.12(19) . . ?
O2 C2 C3 107.36(18) . . ?
C1 C2 C3 100.08(18) . . ?
O2 C2 H2 112.8 . . ?
C1 C2 H2 112.8 . . ?
C3 C2 H2 112.8 . . ?
O3 C3 C2 110.09(19) . . ?
O3 C3 C4 111.3(2) . . ?
C2 C3 C4 103.98(18) . . ?
O3 C3 H3 110.4 . . ?
C2 C3 H3 110.4 . . ?
C4 C3 H3 110.4 . . ?
O4 C4 C5 109.0(2) . . ?
O4 C4 C3 105.79(18) . . ?
C5 C4 C3 114.8(2) . . ?
O4 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
C3 C4 H4 109.0 . . ?
O5 C5 C4 112.08(18) . . ?
O5 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
O5 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C20 C21 110.15(19) . . ?
O2 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
O2 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C22 121.6(2) . . ?
N2 C21 C20 117.9(2) . . ?
C22 C21 C20 120.5(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N2 C25 C24 122.2(2) . . ?
N2 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
O3 C30 C31 105.65(19) . . ?
O3 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
O3 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
N3 C31 C32 121.9(2) . . ?
N3 C31 C30 117.31(19) . . ?
C32 C31 C30 120.8(2) . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N3 C35 C34 123.2(2) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
O5 C50 C51 106.90(19) . . ?
O5 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O5 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
N5 C51 C52 121.2(2) . . ?
N5 C51 C50 117.1(2) . . ?
C52 C51 C50 121.7(2) . . ?
C53 C52 C51 119.4(2) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 119.2(2) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 118.5(2) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
N5 C55 C54 122.2(2) . . ?
N5 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
O21 Cl1 O20 111.72(18) . . ?
O21 Cl1 O23 111.02(17) . . ?
O20 Cl1 O23 109.31(13) . . ?
O21 Cl1 O22 109.57(18) . . ?
O20 Cl1 O22 107.24(13) . . ?
O23 Cl1 O22 107.83(12) . . ?
O13 Cl2 O10 109.62(14) . . ?
O13 Cl2 O11 109.56(13) . . ?
O10 Cl2 O11 109.58(14) . . ?
O13 Cl2 O12 109.30(12) . . ?
O10 Cl2 O12 109.08(12) . . ?
O11 Cl2 O12 109.67(11) . . ?
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
Co O3 2.0551(18) . ?
Co N5 2.0639(19) . ?
Co N3 2.092(2) . ?
Co O5 2.0996(18) . ?
Co N2 2.121(2) . ?
Co O2 2.1421(18) . ?
O1 C1 1.395(3) . ?
O1 C10 1.431(3) . ?
O2 C2 1.445(3) . ?
O2 C20 1.446(3) . ?
O3 C30 1.397(3) . ?
O3 C3 1.415(3) . ?
O4 C1 1.426(3) . ?
O4 C4 1.434(3) . ?
O5 C50 1.435(3) . ?
O5 C5 1.447(3) . ?
N2 C21 1.328(3) . ?
N2 C25 1.356(3) . ?
N3 C31 1.343(3) . ?
N3 C35 1.347(3) . ?
N5 C55 1.345(3) . ?
N5 C51 1.346(3) . ?
C1 C2 1.507(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.536(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.542(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.513(3) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 C21 1.501(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.397(3) . ?
C22 C23 1.379(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C30 C31 1.512(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.396(3) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C50 C51 1.496(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.386(3) . ?
C52 C53 1.380(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.391(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
Cl1 O21 1.409(3) . ?
Cl1 O20 1.437(2) . ?
Cl1 O23 1.448(2) . ?
Cl1 O22 1.449(2) . ?
O10 Cl2 1.435(2) . ?
O11 Cl2 1.4355(19) . ?
O12 Cl2 1.4533(17) . ?
O13 Cl2 1.432(2) . ?
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
O3 Co O2 C2 4.72(15) . . . . ?
N5 Co O2 C2 -151.01(15) . . . . ?
N3 Co O2 C2 40.7(2) . . . . ?
O5 Co O2 C2 -75.59(15) . . . . ?
N2 Co O2 C2 117.08(16) . . . . ?
O3 Co O2 C20 -132.80(17) . . . . ?
N5 Co O2 C20 71.48(17) . . . . ?
N3 Co O2 C20 -96.77(18) . . . . ?
O5 Co O2 C20 146.89(16) . . . . ?
N2 Co O2 C20 -20.43(16) . . . . ?
N5 Co O3 C30 -132.0(2) . . . . ?
N3 Co O3 C30 -25.25(19) . . . . ?
O5 Co O3 C30 -136.6(2) . . . . ?
N2 Co O3 C30 62.8(2) . . . . ?
O2 Co O3 C30 133.9(2) . . . . ?
N5 Co O3 C3 68.3(3) . . . . ?
N3 Co O3 C3 175.1(2) . . . . ?
O5 Co O3 C3 63.69(19) . . . . ?
N2 Co O3 C3 -96.86(19) . . . . ?
O2 Co O3 C3 -25.83(18) . . . . ?
O3 Co O5 C50 -148.94(15) . . . . ?
N5 Co O5 C50 32.94(14) . . . . ?
N3 Co O5 C50 140.54(14) . . . . ?
N2 Co O5 C50 -34.9(3) . . . . ?
O2 Co O5 C50 -72.83(15) . . . . ?
O3 Co O5 C5 -1.72(17) . . . . ?
N5 Co O5 C5 -179.84(18) . . . . ?
N3 Co O5 C5 -72.24(18) . . . . ?
N2 Co O5 C5 112.4(2) . . . . ?
O2 Co O5 C5 74.39(17) . . . . ?
O3 Co N2 C21 81.44(17) . . . . ?
N5 Co N2 C21 -92.67(17) . . . . ?
N3 Co N2 C21 156.48(16) . . . . ?
O5 Co N2 C21 -27.9(3) . . . . ?
O2 Co N2 C21 11.19(16) . . . . ?
O3 Co N2 C25 -101.49(19) . . . . ?
N5 Co N2 C25 84.4(2) . . . . ?
N3 Co N2 C25 -26.5(2) . . . . ?
O5 Co N2 C25 149.2(2) . . . . ?
O2 Co N2 C25 -171.7(2) . . . . ?
O3 Co N3 C31 16.56(15) . . . . ?
N5 Co N3 C31 172.51(14) . . . . ?
O5 Co N3 C31 90.56(16) . . . . ?
N2 Co N3 C31 -91.03(16) . . . . ?
O2 Co N3 C31 -19.6(2) . . . . ?
O3 Co N3 C35 -170.3(2) . . . . ?
N5 Co N3 C35 -14.4(2) . . . . ?
O5 Co N3 C35 -96.32(18) . . . . ?
N2 Co N3 C35 82.08(19) . . . . ?
O2 Co N3 C35 153.47(16) . . . . ?
O3 Co N5 C55 157.93(19) . . . . ?
N3 Co N5 C55 58.61(19) . . . . ?
O5 Co N5 C55 162.58(19) . . . . ?
N2 Co N5 C55 -36.26(19) . . . . ?
O2 Co N5 C55 -114.08(18) . . . . ?
O3 Co N5 C51 -24.8(3) . . . . ?
N3 Co N5 C51 -124.08(15) . . . . ?
O5 Co N5 C51 -20.11(15) . . . . ?
N2 Co N5 C51 141.05(15) . . . . ?
O2 Co N5 C51 63.23(16) . . . . ?
C10 O1 C1 O4 66.2(3) . . . . ?
C10 O1 C1 C2 179.1(2) . . . . ?
C4 O4 C1 O1 74.1(2) . . . . ?
C4 O4 C1 C2 -40.3(2) . . . . ?
C20 O2 C2 C1 -100.7(2) . . . . ?
Co O2 C2 C1 122.43(16) . . . . ?
C20 O2 C2 C3 151.30(19) . . . . ?
Co O2 C2 C3 14.4(2) . . . . ?
O1 C1 C2 O2 172.05(17) . . . . ?
O4 C1 C2 O2 -70.0(2) . . . . ?
O1 C1 C2 C3 -75.1(2) . . . . ?
O4 C1 C2 C3 42.8(2) . . . . ?
C30 O3 C3 C2 -117.7(3) . . . . ?
Co O3 C3 C2 41.6(3) . . . . ?
C30 O3 C3 C4 127.5(2) . . . . ?
Co O3 C3 C4 -73.2(2) . . . . ?
O2 C2 C3 O3 -34.2(3) . . . . ?
C1 C2 C3 O3 -149.2(2) . . . . ?
O2 C2 C3 C4 85.1(2) . . . . ?
C1 C2 C3 C4 -29.8(2) . . . . ?
C1 O4 C4 C5 143.80(19) . . . . ?
C1 O4 C4 C3 19.9(2) . . . . ?
O3 C3 C4 O4 126.00(19) . . . . ?
C2 C3 C4 O4 7.5(2) . . . . ?
O3 C3 C4 C5 5.8(3) . . . . ?
C2 C3 C4 C5 -112.7(2) . . . . ?
C50 O5 C5 C4 95.1(2) . . . . ?
Co O5 C5 C4 -50.6(3) . . . . ?
O4 C4 C5 O5 -64.4(3) . . . . ?
C3 C4 C5 O5 54.0(3) . . . . ?
C2 O2 C20 C21 -113.1(2) . . . . ?
Co O2 C20 C21 25.7(3) . . . . ?
C25 N2 C21 C22 0.5(3) . . . . ?
Co N2 C21 C22 177.77(18) . . . . ?
C25 N2 C21 C20 -177.4(2) . . . . ?
Co N2 C21 C20 -0.1(3) . . . . ?
O2 C20 C21 N2 -17.1(3) . . . . ?
O2 C20 C21 C22 165.0(2) . . . . ?
N2 C21 C22 C23 -0.9(4) . . . . ?
C20 C21 C22 C23 176.9(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C21 N2 C25 C24 0.5(4) . . . . ?
Co N2 C25 C24 -176.49(18) . . . . ?
C23 C24 C25 N2 -1.1(4) . . . . ?
C3 O3 C30 C31 -174.5(2) . . . . ?
Co O3 C30 C31 27.0(3) . . . . ?
C35 N3 C31 C32 -1.7(3) . . . . ?
Co N3 C31 C32 171.94(17) . . . . ?
C35 N3 C31 C30 178.8(2) . . . . ?
Co N3 C31 C30 -7.5(3) . . . . ?
O3 C30 C31 N3 -11.5(3) . . . . ?
O3 C30 C31 C32 169.0(2) . . . . ?
N3 C31 C32 C33 1.9(3) . . . . ?
C30 C31 C32 C33 -178.6(2) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C31 N3 C35 C34 0.7(3) . . . . ?
Co N3 C35 C34 -172.29(17) . . . . ?
C33 C34 C35 N3 0.2(4) . . . . ?
C5 O5 C50 C51 171.31(17) . . . . ?
Co O5 C50 C51 -38.4(2) . . . . ?
C55 N5 C51 C52 1.9(3) . . . . ?
Co N5 C51 C52 -175.58(16) . . . . ?
C55 N5 C51 C50 -178.12(19) . . . . ?
Co N5 C51 C50 4.4(2) . . . . ?
O5 C50 C51 N5 22.7(3) . . . . ?
O5 C50 C51 C52 -157.3(2) . . . . ?
N5 C51 C52 C53 -1.0(3) . . . . ?
C50 C51 C52 C53 179.1(2) . . . . ?
C51 C52 C53 C54 -1.6(3) . . . . ?
C52 C53 C54 C55 3.1(3) . . . . ?
C51 N5 C55 C54 -0.3(3) . . . . ?
Co N5 C55 C54 176.87(17) . . . . ?
C53 C54 C55 N5 -2.2(3) . . . . ?
