#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/06/4310647.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_4310647
loop_
_publ_author_name
'Jack M. Harrowfield'
'Yang Kim'
'George A. Koutsantonis'
'Young Hoon Lee'
'Pierre Thuéry'
_publ_contact_author             'J. Harrowfield'
_publ_contact_author_address
;
Chemistry, School of Biomedical and Chemical Sciences
University of Western Australia
35 Stirling Highway
Crawley, WA 6009, Australia
;
_publ_section_title
;
 Stereochemistry in Functionalized Macrocycle Complexes: Control of
 Hydroxyl Substituent Orientation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1689
_journal_page_last               1696
_journal_paper_doi               10.1021/ic034912o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C11 H32 Cl4 Co N5 O3'
_chemical_formula_weight         483.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 107.301(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0797(5)
_cell_length_b                   10.5669(5)
_cell_length_c                   18.1390(7)
_cell_measurement_reflns_used    14074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.72
_cell_volume                     2027.59(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14074
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark green'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0411
_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)+(0.0453P)²+1.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                6433
_reflns_number_total             7277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034912osi20030731_084917_5.cif
_cod_data_source_block           '[Co(2H)Cl2]Cl2.2(H2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_address' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        2027.59(15)
_cod_database_code               4310647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.55327(6) 0.68954(7) 0.65978(4) 0.01637(14) Uani 1 1 d . . .
Cl1 Cl 0.54258(11) 0.47891(11) 0.67753(7) 0.0210(3) Uani 1 1 d . . .
Cl2 Cl 0.56588(12) 0.89883(11) 0.64302(7) 0.0203(2) Uani 1 1 d . . .
N1A N 0.4108(3) 0.6831(4) 0.5635(2) 0.0189(8) Uani 1 1 d . . .
H1A H 0.3939 0.7665 0.5495 0.023 Uiso 1 1 d R . .
N2A N 0.4412(4) 0.7247(4) 0.7239(2) 0.0170(9) Uani 1 1 d . . .
H2A H 0.4115 0.8177 0.7183 0.020 Uiso 1 1 d R . .
N3A N 0.6935(4) 0.6979(4) 0.7569(2) 0.0188(8) Uani 1 1 d . . .
H3A H 0.7157 0.6276 0.7771 0.023 Uiso 1 1 d R . .
N4A N 0.6649(4) 0.6566(4) 0.5945(2) 0.0195(9) Uani 1 1 d . . .
H4A H 0.6944 0.5750 0.6096 0.023 Uiso 1 1 d R . .
N5A N 0.9967(4) 0.7496(4) 0.7072(3) 0.0216(9) Uani 1 1 d . . .
H5A1 H 1.0135 0.7124 0.6752 0.026 Uiso 1 1 d R . .
H5A2 H 0.9842 0.8240 0.6906 0.026 Uiso 1 1 d R . .
H5A3 H 1.0245 0.7425 0.7565 0.026 Uiso 1 1 d R . .
O1A O 0.1171(3) 0.6257(4) 0.6181(2) 0.0313(9) Uani 1 1 d . . .
H1OA H 0.0980 0.5663 0.5856 0.038 Uiso 1 1 d R . .
C1A C 0.2909(5) 0.6191(5) 0.5629(3) 0.0220(11) Uani 1 1 d . . .
H1A1 H 0.3071 0.5302 0.5743 0.026 Uiso 1 1 calc R . .
H1A2 H 0.2303 0.6272 0.5124 0.026 Uiso 1 1 calc R . .
C2A C 0.2373(4) 0.6788(5) 0.6238(3) 0.0204(10) Uiso 1 1 d . . .
H2AA H 0.2277 0.7702 0.6144 0.024 Uiso 1 1 calc R . .
C3A C 0.3175(4) 0.6565(5) 0.7071(3) 0.0216(11) Uani 1 1 d . . .
H3A1 H 0.2723 0.6868 0.7417 0.025 Uiso 1 1 calc R . .
H3A2 H 0.3329 0.5672 0.7156 0.025 Uiso 1 1 calc R . .
C4A C 0.5154(5) 0.7081(5) 0.8061(3) 0.0208(11) Uani 1 1 d . . .
H4A1 H 0.5216 0.6190 0.8198 0.025 Uiso 1 1 calc R . .
H4A2 H 0.4752 0.7523 0.8394 0.025 Uiso 1 1 calc R . .
C5A C 0.6453(5) 0.7625(5) 0.8150(3) 0.0214(11) Uani 1 1 d . . .
H5A3 H 0.6400 0.8531 0.8059 0.026 Uiso 1 1 calc R . .
H5A4 H 0.7009 0.7471 0.8666 0.026 Uiso 1 1 calc R . .
C6A C 0.8152(5) 0.7545(5) 0.7564(3) 0.0196(10) Uani 1 1 d . . .
H6A1 H 0.8753 0.7476 0.8075 0.023 Uiso 1 1 calc R . .
H6A2 H 0.8030 0.8436 0.7435 0.023 Uiso 1 1 calc R . .
C7A C 0.8685(4) 0.6879(5) 0.6976(3) 0.0186(10) Uani 1 1 d . . .
C8A C 0.7899(5) 0.7173(5) 0.6135(3) 0.0217(11) Uani 1 1 d . . .
H8A1 H 0.7794 0.8082 0.6069 0.026 Uiso 1 1 calc R . .
H8A2 H 0.8347 0.6872 0.5785 0.026 Uiso 1 1 calc R . .
C9A C 0.8930(5) 0.5488(5) 0.7143(3) 0.0204(11) Uani 1 1 d . . .
H9A1 H 0.9520 0.5384 0.7647 0.031 Uiso 1 1 calc R . .
H9A2 H 0.9275 0.5124 0.6764 0.031 Uiso 1 1 calc R . .
H9A3 H 0.8152 0.5071 0.7122 0.031 Uiso 1 1 calc R . .
C10A C 0.5896(4) 0.6848(6) 0.5132(3) 0.0205(10) Uani 1 1 d . . .
H10A H 0.6294 0.6475 0.4775 0.025 Uiso 1 1 calc R . .
H10B H 0.5832 0.7754 0.5047 0.025 Uiso 1 1 calc R . .
C11A C 0.4605(5) 0.6282(5) 0.5018(3) 0.0220(11) Uani 1 1 d . . .
H11C H 0.4049 0.6494 0.4510 0.026 Uiso 1 1 calc R . .
H11D H 0.4662 0.5368 0.5064 0.026 Uiso 1 1 calc R . .
Co2 Co 0.34013(6) 0.18667(6) 0.83821(4) 0.01590(14) Uani 1 1 d . . .
Cl3 Cl 0.34833(11) 0.39115(11) 0.87408(7) 0.0201(3) Uani 1 1 d . . .
Cl4 Cl 0.33063(11) -0.01835(11) 0.79946(7) 0.0192(2) Uani 1 1 d . . .
N1B N 0.3894(4) 0.2417(4) 0.7469(2) 0.0179(8) Uani 1 1 d . . .
H1B H 0.4205 0.3211 0.7531 0.021 Uiso 1 1 d R . .
N2B N 0.5161(4) 0.1686(4) 0.9039(2) 0.0177(8) Uani 1 1 d . . .
H2B H 0.5482 0.2511 0.9232 0.021 Uiso 1 1 d R . .
N3B N 0.2937(4) 0.1315(4) 0.9303(2) 0.0186(9) Uani 1 1 d . . .
H3B H 0.2618 0.0481 0.9108 0.022 Uiso 1 1 d R . .
N4B N 0.1633(4) 0.2079(4) 0.7730(2) 0.0186(9) Uani 1 1 d . . .
H4B H 0.1344 0.1372 0.7557 0.022 Uiso 1 1 d R . .
N5B N -0.0439(4) 0.2272(4) 0.9055(2) 0.0205(9) Uani 1 1 d . . .
H5B1 H -0.1114 0.2313 0.8710 0.025 Uiso 1 1 d R . .
H5B2 H -0.0620 0.1852 0.9438 0.025 Uiso 1 1 d R . .
H5B3 H -0.0257 0.3115 0.9221 0.025 Uiso 1 1 d R . .
O1B O 0.7315(3) 0.1671(4) 0.7868(2) 0.0233(8) Uani 1 1 d . . .
H1OB H 0.7354 0.1838 0.7410 0.028 Uiso 1 1 d R . .
C1B C 0.5016(4) 0.1825(5) 0.7316(3) 0.0191(9) Uani 1 1 d . . .
H1B1 H 0.5166 0.2212 0.6867 0.023 Uiso 1 1 calc R . .
H1B2 H 0.4866 0.0928 0.7215 0.023 Uiso 1 1 calc R . .
C2B C 0.6166(4) 0.2015(5) 0.8022(3) 0.0207(10) Uani 1 1 d . . .
H2B H 0.6213 0.2906 0.8178 0.025 Uiso 1 1 calc R . .
C3B C 0.6119(5) 0.1194(5) 0.8699(3) 0.0192(10) Uani 1 1 d . . .
H3B1 H 0.5911 0.0331 0.8526 0.023 Uiso 1 1 calc R . .
H3B2 H 0.6940 0.1191 0.9086 0.023 Uiso 1 1 calc R . .
C4B C 0.5172(4) 0.0959(5) 0.9751(3) 0.0180(10) Uani 1 1 d . . .
H4B1 H 0.5956 0.1101 1.0158 0.022 Uiso 1 1 calc R . .
H4B2 H 0.5081 0.0060 0.9642 0.022 Uiso 1 1 calc R . .
C5B C 0.4064(4) 0.1453(5) 0.9983(3) 0.0181(10) Uani 1 1 d . . .
H5B3 H 0.3960 0.0971 1.0415 0.022 Uiso 1 1 calc R . .
H5B4 H 0.4194 0.2335 1.0135 0.022 Uiso 1 1 calc R . .
C6B C 0.1804(4) 0.1858(5) 0.9457(3) 0.0194(10) Uani 1 1 d . . .
H6B1 H 0.1955 0.2746 0.9587 0.023 Uiso 1 1 calc R . .
H6B2 H 0.1667 0.1432 0.9899 0.023 Uiso 1 1 calc R . .
C7B C 0.0618(4) 0.1735(5) 0.8772(3) 0.0205(10) Uani 1 1 d . . .
C8B C 0.0670(5) 0.2566(5) 0.8089(3) 0.0187(10) Uani 1 1 d . . .
H8B1 H -0.0155 0.2577 0.7705 0.022 Uiso 1 1 calc R . .
H8B2 H 0.0882 0.3427 0.8266 0.022 Uiso 1 1 calc R . .
C9B C 0.0275(5) 0.0355(5) 0.8542(3) 0.0214(11) Uani 1 1 d . . .
H9B1 H 0.0903 -0.0006 0.8337 0.032 Uiso 1 1 calc R . .
H9B2 H -0.0535 0.0323 0.8158 0.032 Uiso 1 1 calc R . .
H9B3 H 0.0244 -0.0117 0.8988 0.032 Uiso 1 1 calc R . .
C10B C 0.1643(5) 0.2855(5) 0.7052(3) 0.0218(11) Uani 1 1 d . . .
H10C H 0.1757 0.3742 0.7193 0.026 Uiso 1 1 calc R . .
H10D H 0.0854 0.2758 0.6643 0.026 Uiso 1 1 calc R . .
C11B C 0.2748(5) 0.2376(5) 0.6789(3) 0.0209(11) Uani 1 1 d . . .
H11A H 0.2588 0.1517 0.6596 0.025 Uiso 1 1 calc R . .
H11B H 0.2861 0.2909 0.6379 0.025 Uiso 1 1 calc R . .
Cl5 Cl 0.76148(12) 0.41394(13) 0.52370(7) 0.0264(3) Uani 1 1 d . . .
Cl6 Cl 0.72629(12) 0.35820(12) 0.99964(7) 0.0247(3) Uani 1 1 d . . .
Cl7 Cl 0.06900(12) 0.51307(12) 0.96690(7) 0.0261(3) Uani 1 1 d . . .
Cl8 Cl 0.97150(13) 1.02472(12) 0.64331(7) 0.0268(3) Uani 1 1 d . . .
O1 O 0.0456(4) 0.4293(5) 0.5240(2) 0.0459(11) Uiso 1 1 d . . .
H1O1 H 0.0475 0.3329 0.4982 0.055 Uiso 1 1 d R . .
H2O1 H -0.0360 0.4542 0.5195 0.055 Uiso 1 1 d R . .
O2 O 0.7795(4) 0.2293(4) 0.6592(2) 0.0317(9) Uiso 1 1 d . . .
H1O2 H 0.8221 0.1687 0.6490 0.038 Uiso 1 1 d R . .
H2O2 H 0.7587 0.3019 0.6318 0.038 Uiso 1 1 d R . .
O3 O 0.7875(4) 0.4977(4) 0.8651(2) 0.0314(9) Uiso 1 1 d . . .
H103 H 0.8658 0.5068 0.8733 0.038 Uiso 1 1 d R . .
H2O3 H 0.7346 0.4388 0.8889 0.038 Uiso 1 1 d R . .
O4 O 1.1541(4) 0.6986(4) 0.8520(2) 0.0318(9) Uani 1 1 d . . .
H1O4 H 1.1603 0.7847 0.8740 0.038 Uiso 1 1 d R . .
H2O4 H 1.1771 0.6589 0.8950 0.038 Uiso 1 1 d R . .
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
N2A Co1 N3A 86.06(16) . . ?
N2A Co1 N1A 92.88(16) . . ?
N3A Co1 N1A 178.85(17) . . ?
N2A Co1 N4A 179.15(18) . . ?
N3A Co1 N4A 94.35(16) . . ?
N1A Co1 N4A 86.70(16) . . ?
N2A Co1 Cl2 88.26(12) . . ?
N3A Co1 Cl2 90.72(14) . . ?
N1A Co1 Cl2 88.82(14) . . ?
N4A Co1 Cl2 90.99(13) . . ?
N2A Co1 Cl1 91.88(12) . . ?
N3A Co1 Cl1 88.72(14) . . ?
N1A Co1 Cl1 91.74(14) . . ?
N4A Co1 Cl1 88.87(13) . . ?
Cl2 Co1 Cl1 179.41(6) . . ?
C1A N1A C11A 110.0(4) . . ?
C1A N1A Co1 119.9(3) . . ?
C11A N1A Co1 107.3(3) . . ?
C4A N2A C3A 110.4(4) . . ?
C4A N2A Co1 108.2(3) . . ?
C3A N2A Co1 119.2(3) . . ?
C6A N3A C5A 109.9(4) . . ?
C6A N3A Co1 119.3(3) . . ?
C5A N3A Co1 107.5(3) . . ?
C8A N4A C10A 110.8(4) . . ?
C8A N4A Co1 119.6(3) . . ?
C10A N4A Co1 106.9(3) . . ?
N1A C1A C2A 110.0(4) . . ?
O1A C2A C3A 105.5(4) . . ?
O1A C2A C1A 109.9(4) . . ?
C3A C2A C1A 114.4(4) . . ?
N2A C3A C2A 110.8(4) . . ?
N2A C4A C5A 106.7(4) . . ?
N3A C5A C4A 106.4(4) . . ?
N3A C6A C7A 111.1(4) . . ?
C9A C7A N5A 106.7(4) . . ?
C9A C7A C6A 113.0(4) . . ?
N5A C7A C6A 105.3(4) . . ?
C9A C7A C8A 114.1(4) . . ?
N5A C7A C8A 105.0(4) . . ?
C6A C7A C8A 111.9(4) . . ?
N4A C8A C7A 111.0(4) . . ?
N4A C10A C11A 106.6(4) . . ?
N1A C11A C10A 106.7(4) . . ?
N2B Co2 N3B 85.39(16) . . ?
N2B Co2 N4B 178.95(19) . . ?
N3B Co2 N4B 94.49(17) . . ?
N2B Co2 N1B 93.74(17) . . ?
N3B Co2 N1B 179.13(18) . . ?
N4B Co2 N1B 86.38(16) . . ?
N2B Co2 Cl3 88.30(13) . . ?
N3B Co2 Cl3 92.12(13) . . ?
N4B Co2 Cl3 90.66(13) . . ?
N1B Co2 Cl3 87.83(13) . . ?
N2B Co2 Cl4 92.37(13) . . ?
N3B Co2 Cl4 88.88(13) . . ?
N4B Co2 Cl4 88.67(13) . . ?
N1B Co2 Cl4 91.18(13) . . ?
Cl3 Co2 Cl4 178.83(5) . . ?
C11B N1B C1B 112.8(3) . . ?
C11B N1B Co2 107.8(3) . . ?
C1B N1B Co2 119.0(3) . . ?
C3B N2B C4B 110.9(4) . . ?
C3B N2B Co2 119.2(3) . . ?
C4B N2B Co2 108.9(3) . . ?
C5B N3B C6B 110.9(4) . . ?
C5B N3B Co2 108.0(3) . . ?
C6B N3B Co2 119.6(3) . . ?
C10B N4B C8B 110.7(4) . . ?
C10B N4B Co2 108.0(3) . . ?
C8B N4B Co2 119.1(3) . . ?
N1B C1B C2B 108.9(4) . . ?
O1B C2B C3B 105.1(4) . . ?
O1B C2B C1B 111.8(4) . . ?
C3B C2B C1B 112.5(4) . . ?
N2B C3B C2B 109.9(4) . . ?
N2B C4B C5B 105.4(4) . . ?
N3B C5B C4B 106.8(4) . . ?
N3B C6B C7B 112.8(4) . . ?
N5B C7B C6B 104.9(4) . . ?
N5B C7B C8B 106.1(4) . . ?
C6B C7B C8B 112.3(4) . . ?
N5B C7B C9B 107.0(4) . . ?
C6B C7B C9B 112.8(4) . . ?
C8B C7B C9B 113.0(4) . . ?
N4B C8B C7B 110.9(4) . . ?
N4B C10B C11B 106.3(4) . . ?
N1B C11B C10B 107.3(4) . . ?
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 N2A 1.973(4) . ?
Co1 N3A 1.975(4) . ?
Co1 N1A 1.977(4) . ?
Co1 N4A 1.981(4) . ?
Co1 Cl2 2.2423(14) . ?
Co1 Cl1 2.2570(14) . ?
N1A C1A 1.487(6) . ?
N1A C11A 1.504(6) . ?
N2A C4A 1.484(6) . ?
N2A C3A 1.497(6) . ?
N3A C6A 1.477(6) . ?
N3A C5A 1.481(6) . ?
N4A C8A 1.471(6) . ?
N4A C10A 1.492(6) . ?
N5A C7A 1.525(6) . ?
O1A C2A 1.421(6) . ?
C1A C2A 1.537(7) . ?
C2A C3A 1.527(7) . ?
C4A C5A 1.514(7) . ?
C6A C7A 1.535(6) . ?
C7A C9A 1.509(8) . ?
C7A C8A 1.546(7) . ?
C10A C11A 1.506(7) . ?
Co2 N2B 1.968(4) . ?
Co2 N3B 1.976(4) . ?
Co2 N4B 1.977(4) . ?
Co2 N1B 1.979(4) . ?
Co2 Cl3 2.2507(13) . ?
Co2 Cl4 2.2703(13) . ?
N1B C11B 1.485(6) . ?
N1B C1B 1.490(6) . ?
N2B C3B 1.472(6) . ?
N2B C4B 1.499(6) . ?
N3B C5B 1.479(6) . ?
N3B C6B 1.480(6) . ?
N4B C10B 1.480(6) . ?
N4B C8B 1.497(6) . ?
N5B C7B 1.521(6) . ?
O1B C2B 1.430(5) . ?
C1B C2B 1.527(7) . ?
C2B C3B 1.517(7) . ?
C4B C5B 1.505(6) . ?
C6B C7B 1.522(6) . ?
C7B C8B 1.534(7) . ?
C7B C9B 1.534(7) . ?
C10B C11B 1.526(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1OA O1 0.84 1.82 2.654(6) 172.4 .
O1B H1OB O2 0.86 1.76 2.609(5) 166.5 .
N5A H5A1 O1A 0.77 1.98 2.718(5) 159.8 1_655
N5A H5A3 O4 0.86 1.95 2.740(6) 152.6 .
N5B H5B1 O1B 0.82 2.06 2.837(5) 157.7 1_455
