#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/19/7101941.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_7101941
loop_
_publ_author_name
'Wang, Su-Na'
'Xing, Hang'
'Li, Yi-Zhi'
'Bai, Junfeng'
'Scheer, Manfred'
'Pan, Yi'
'You, Xiao-Zeng'
_publ_section_title
;
 Unprecedented interweaving of single-helical and unequal
 double-helical chains into chiral metal-organic open frameworks with
 multiwalled tubular structures.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2293
_journal_page_last               2295
_journal_paper_doi               10.1039/b701186e
_journal_year                    2007
_chemical_formula_moiety         '2(C22 H28 Co N8 O8), 5(H2 O)'
_chemical_formula_sum            'C44 H66 Co2 N16 O21'
_chemical_formula_weight         1272.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.5764(6)
_cell_length_b                   12.5764(6)
_cell_length_c                   62.941(4)
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.27
_cell_measurement_theta_min      2.47
_cell_volume                     8621.3(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            44051
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.8566
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.078P)²+1.9554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4565
_reflns_number_total             5066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701186e.txt
_cod_data_source_block           260610a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1) '
_cod_original_sg_symbol_H-M      'P 65 2 2 '
_cod_database_code               7101941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
C1 C 0.0767(3) 0.4151(3) 0.53100(6) 0.0306(8) Uani 1 1 d .
C2 C 0.0753(3) 0.5265(4) 0.50125(5) 0.0329(8) Uani 1 1 d .
C3 C 0.0408(3) 0.5723(3) 0.53448(5) 0.0292(8) Uani 1 1 d .
C4 C 0.0702(4) 0.2838(4) 0.56027(6) 0.0381(9) Uani 1 1 d .
H4A H 0.0220 0.2020 0.5657 0.057 Uiso 1 1 d R
H4B H 0.0223 0.3240 0.5605 0.057 Uiso 1 1 d R
C5 C 0.1823(3) 0.3544(3) 0.57399(5) 0.0316(8) Uani 1 1 d .
C6 C 0.0715(4) 0.6412(4) 0.47006(6) 0.0450(10) Uani 1 1 d .
H6A H 0.0964 0.7100 0.4796 0.054 Uiso 1 1 calc R
H6B H -0.0150 0.6074 0.4669 0.054 Uiso 1 1 calc R
C7 C 0.1444(4) 0.6858(4) 0.44974(5) 0.0333(8) Uani 1 1 d .
C8 C -0.0053(4) 0.7382(4) 0.53856(7) 0.0392(9) Uani 1 1 d .
H8A H 0.0574 0.7879 0.5282 0.047 Uiso 1 1 calc R
H8B H -0.0012 0.7921 0.5499 0.047 Uiso 1 1 calc R
C9 C -0.1306(4) 0.6830(3) 0.52797(6) 0.0377(9) Uani 1 1 d .
C10 C 0.3942(4) 0.8193(4) 0.56761(6) 0.0390(9) Uani 1 1 d .
H10 H 0.4091 0.8429 0.5818 0.047 Uiso 1 1 calc R
C11 C 0.3733(4) 0.8923(4) 0.55333(7) 0.0426(10) Uani 1 1 d .
H11 H 0.3752 0.9632 0.5581 0.051 Uiso 1 1 calc R
C12 C 0.3496(4) 0.8594(4) 0.53206(6) 0.0360(9) Uani 1 1 d .
C13 C 0.3514(4) 0.7548(4) 0.52604(6) 0.0410(9) Uani 1 1 d .
H13 H 0.3380 0.7301 0.5119 0.049 Uiso 1 1 calc R
C14 C 0.3726(4) 0.6871(4) 0.54059(6) 0.0388(9) Uani 1 1 d .
H14 H 0.3727 0.6169 0.5360 0.047 Uiso 1 1 calc R
C15 C 0.3224(4) 0.9322(4) 0.51651(7) 0.0476(11) Uani 1 1 d .
H15A H 0.3098 0.9917 0.5242 0.057 Uiso 1 1 calc R
H15B H 0.2465 0.8774 0.5092 0.057 Uiso 1 1 calc R
C16 C 0.4237(4) 1.0000 0.5000 0.0422(14) Uani 1 2 d S
H16A H 0.4400 0.9414 0.4927 0.051 Uiso 1 1 d R
C17 C 0.4390(4) 0.7378(3) 0.37446(5) 0.0333(8) Uani 1 1 d .
H17 H 0.3712 0.7445 0.3706 0.040 Uiso 1 1 calc R
C18 C 0.5333(4) 0.7781(4) 0.36037(6) 0.0427(10) Uani 1 1 d .
H18 H 0.5287 0.8114 0.3475 0.051 Uiso 1 1 calc R
C19 C 0.6365(4) 0.7696(4) 0.36521(7) 0.0438(7) Uani 1 1 d .
C20 C 0.6351(4) 0.7139(5) 0.38463(7) 0.0473(10) Uani 1 1 d .
H20 H 0.7005 0.7032 0.3885 0.057 Uiso 1 1 calc R
C21 C 0.5359(4) 0.6756(4) 0.39786(6) 0.0414(10) Uani 1 1 d .
H21 H 0.5363 0.6381 0.4106 0.050 Uiso 1 1 calc R
C22 C 0.7437(4) 0.8102(4) 0.34970(7) 0.0438(7) Uani 1 1 d .
H22A H 0.7605 0.8860 0.3428 0.053 Uiso 1 1 calc R
H22B H 0.8168 0.8252 0.3574 0.053 Uiso 1 1 calc R
C23 C 0.7123(5) 0.7123(5) 0.3333 0.064(2) Uani 1 2 d S
H23A H 0.6959 0.6382 0.3406 0.077 Uiso 1 1 d R
N1 N 0.0529(3) 0.4828(3) 0.54405(5) 0.0341(7) Uani 1 1 d .
N2 N 0.0911(3) 0.4346(3) 0.50914(4) 0.0329(7) Uani 1 1 d .
N3 N 0.0486(3) 0.5979(3) 0.51328(5) 0.0349(7) Uani 1 1 d .
N4 N 0.0837(3) 0.3196(3) 0.53775(5) 0.0327(7) Uani 1 1 d .
H4C H 0.0968 0.2765 0.5286 0.039 Uiso 1 1 calc R
N5 N 0.0896(3) 0.5473(3) 0.48047(4) 0.0428(8) Uani 1 1 d .
H5A H 0.1103 0.5038 0.4728 0.051 Uiso 1 1 calc R
N6 N 0.0218(3) 0.6471(3) 0.54720(5) 0.0379(8) Uani 1 1 d .
H6C H 0.0258 0.6409 0.5607 0.046 Uiso 1 1 calc R
N7 N 0.3937(3) 0.7172(3) 0.56165(5) 0.0298(7) Uani 1 1 d .
N8 N 0.4373(3) 0.6886(3) 0.39365(4) 0.0284(7) Uani 1 1 d .
Co1 Co 0.40575(3) 0.59425(3) 0.5833 0.02675(17) Uani 1 2 d S
Co2 Co 0.30362(6) 0.65181(3) 0.4167 0.02594(17) Uani 1 2 d S
O1 O 0.2672(2) 0.4517(2) 0.56650(4) 0.0339(6) Uani 1 1 d .
O2 O 0.1794(3) 0.3096(3) 0.59185(4) 0.0516(8) Uani 1 1 d D
O3 O 0.1710(2) 0.6140(2) 0.43995(3) 0.0311(5) Uani 1 1 d .
O4 O 0.1721(4) 0.7929(3) 0.44338(5) 0.0620(10) Uani 1 1 d .
O5 O -0.1430(3) 0.7318(3) 0.51154(5) 0.0554(9) Uani 1 1 d .
H5 H -0.2145 0.6932 0.5075 0.066 Uiso 1 1 calc R
O6 O -0.2174(3) 0.5888(3) 0.53683(5) 0.0492(8) Uani 1 1 d .
O1W O 0.5348(3) 0.5948(3) 0.56238(4) 0.0369(6) Uani 1 1 d .
H1WA H 0.5307 0.5261 0.5644 0.044 Uiso 1 1 d R
H1WB H 0.6089 0.6510 0.5642 0.044 Uiso 1 1 d R
O2W O 0.2967(3) 0.8076(2) 0.40854(4) 0.0377(6) Uani 1 1 d .
H2WA H 0.2690 0.8297 0.4189 0.045 Uiso 1 1 d R
H2WB H 0.2414 0.7835 0.3990 0.045 Uiso 1 1 d R
O3W O 0.0827(9) 1.0000 0.5000 0.201(6) Uani 1 2 d S
H3WA H 0.0207 0.9565 0.4922 0.241 Uiso 1 1 d RD
O4W O 0.0375(6) 0.9043(6) 0.46151(9) 0.168(3) Uani 1 1 d D
H4WA H 0.0757 0.8695 0.4568 0.201 Uiso 1 1 d R
H4WB H 0.0855 0.9802 0.4591 0.201 Uiso 1 1 d RD
O5W O 0.0631(5) 0.0575(5) 0.60166(6) 0.182(3) Uani 1 1 d D
H5WA H 0.0802 0.1218 0.5946 0.219 Uiso 1 1 d R
H5WB H -0.0146 0.0142 0.6008 0.219 Uiso 1 1 d RD
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'
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
N4 C1 N1 121.8(3) . .
N4 C1 N2 114.6(3) . .
N1 C1 N2 123.5(3) . .
N5 C2 N3 118.7(4) . .
N5 C2 N2 117.6(3) . .
N3 C2 N2 123.7(3) . .
N6 C3 N1 116.8(3) . .
N6 C3 N3 115.8(3) . .
N1 C3 N3 127.4(3) . .
N4 C4 C5 116.2(3) . .
N4 C4 H4A 126.0 . .
C5 C4 H4A 109.2 . .
N4 C4 H4B 81.9 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 109.5 . .
O1 C5 O2 126.9(3) . .
O1 C5 C4 116.8(3) . .
O2 C5 C4 116.2(3) . .
N5 C6 C7 111.6(3) . .
N5 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N5 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
O3 C7 O4 124.7(3) . .
O3 C7 C6 118.4(3) . .
O4 C7 C6 116.9(3) . .
N6 C8 C9 113.6(3) . .
N6 C8 H8A 108.8 . .
C9 C8 H8A 108.8 . .
N6 C8 H8B 108.8 . .
C9 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O5 C9 O6 124.1(4) . .
O5 C9 C8 119.5(4) . .
O6 C9 C8 116.4(4) . .
N7 C10 C11 122.6(3) . .
N7 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C12 C11 C10 120.4(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 116.5(3) . .
C13 C12 C15 121.5(4) . .
C11 C12 C15 122.0(4) . .
C14 C13 C12 120.8(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 N7 123.3(4) . .
C13 C14 H14 118.3 . .
N7 C14 H14 118.3 . .
C12 C15 C16 113.9(3) . .
C12 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
C12 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C15 C16 C15 112.8(5) 8_676 .
C15 C16 H16A 108.9 8_676 .
C15 C16 H16A 109.2 . .
N8 C17 C18 124.4(4) . .
N8 C17 H17 117.8 . .
C18 C17 H17 117.8 . .
C17 C18 C19 120.2(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 116.7(4) . .
C18 C19 C22 122.4(4) . .
C20 C19 C22 120.8(4) . .
C21 C20 C19 119.2(4) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
N8 C21 C20 124.3(4) . .
N8 C21 H21 117.8 . .
C20 C21 H21 117.8 . .
C23 C22 C19 109.8(4) . .
C23 C22 H22A 109.7 . .
C19 C22 H22A 109.7 . .
C23 C22 H22B 109.7 . .
C19 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C22 C23 C22 114.3(5) 7 .
C22 C23 H23A 109.4 7 .
C22 C23 H23A 107.9 . .
C1 N1 C3 114.6(3) . .
C2 N2 C1 116.6(3) . .
C2 N3 C3 114.1(3) . .
C1 N4 C4 122.6(3) . .
C1 N4 H4C 118.7 . .
C4 N4 H4C 118.7 . .
C2 N5 C6 122.6(3) . .
C2 N5 H5A 118.7 . .
C6 N5 H5A 118.7 . .
C3 N6 C8 121.5(3) . .
C3 N6 H6C 119.3 . .
C8 N6 H6C 119.3 . .
C10 N7 C14 116.5(3) . .
C10 N7 Co1 123.5(2) . .
C14 N7 Co1 119.7(2) . .
C17 N8 C21 115.1(3) . .
C17 N8 Co2 123.3(2) . .
C21 N8 Co2 121.4(2) . .
O1 Co1 O1 177.59(16) . 10_666
O1 Co1 O1W 89.77(10) . .
O1 Co1 O1W 88.62(11) 10_666 .
O1 Co1 O1W 88.62(11) . 10_666
O1 Co1 O1W 89.77(10) 10_666 10_666
O1W Co1 O1W 95.88(15) . 10_666
O1 Co1 N7 88.05(11) . .
O1 Co1 N7 93.62(11) 10_666 .
O1W Co1 N7 85.97(11) . .
O1W Co1 N7 176.18(12) 10_666 .
O1 Co1 N7 93.62(11) . 10_666
O1 Co1 N7 88.05(11) 10_666 10_666
O1W Co1 N7 176.18(12) . 10_666
O1W Co1 N7 85.97(11) 10_666 10_666
N7 Co1 N7 92.39(16) . 10_666
O2W Co2 O2W 175.82(17) . 12_565
O2W Co2 N8 91.27(11) . 12_565
O2W Co2 N8 91.64(11) 12_565 12_565
O2W Co2 N8 91.64(11) . .
O2W Co2 N8 91.27(11) 12_565 .
N8 Co2 N8 91.62(16) 12_565 .
O2W Co2 O3 88.97(10) . .
O2W Co2 O3 88.14(10) 12_565 .
N8 Co2 O3 87.95(10) 12_565 .
N8 Co2 O3 179.26(11) . .
O2W Co2 O3 88.14(10) . 12_565
O2W Co2 O3 88.97(11) 12_565 12_565
N8 Co2 O3 179.26(11) 12_565 12_565
N8 Co2 O3 87.95(10) . 12_565
O3 Co2 O3 92.50(14) . 12_565
C5 O1 Co1 126.6(2) . .
C7 O3 Co2 130.1(2) . .
C7 O4 O4W 117.9(3) . .
C9 O5 H5 109.5 . .
Co1 O1W H1WA 104.4 . .
Co1 O1W H1WB 116.4 . .
H1WA O1W H1WB 107.9 . .
Co2 O2W H2WA 109.8 . .
Co2 O2W H2WB 104.5 . .
H2WA O2W H2WB 105.2 . .
O3W O4W O4 122.3(3) . .
O3W O4W H4WA 120.6 . .
O3W O4W H4WB 77.2 . .
O4 O4W H4WB 102.4 . .
H4WA O4W H4WB 104.5 . .
H5WA O5W H5WB 103.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.318(5) .
C1 N1 1.321(5) .
C1 N2 1.394(5) .
C2 N5 1.328(4) .
C2 N3 1.338(5) .
C2 N2 1.362(5) .
C3 N6 1.344(5) .
C3 N1 1.351(5) .
C3 N3 1.364(4) .
C4 N4 1.471(5) .
C4 C5 1.506(5) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C5 O1 1.246(4) .
C5 O2 1.250(4) .
C6 N5 1.465(5) .
C6 C7 1.509(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O3 1.267(4) .
C7 O4 1.275(5) .
C8 N6 1.455(5) .
C8 C9 1.522(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O5 1.252(5) .
C9 O6 1.270(5) .
C10 N7 1.335(5) .
C10 C11 1.401(6) .
C10 H10 0.9300 .
C11 C12 1.389(6) .
C11 H11 0.9300 .
C12 C13 1.380(6) .
C12 C15 1.492(5) .
C13 C14 1.364(6) .
C13 H13 0.9300 .
C14 N7 1.368(5) .
C14 H14 0.9300 .
C15 C16 1.531(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C15 1.531(5) 8_676
C16 H16A 0.9725 .
C17 N8 1.352(4) .
C17 C18 1.360(5) .
C17 H17 0.9300 .
C18 C19 1.389(6) .
C18 H18 0.9300 .
C19 C20 1.404(6) .
C19 C22 1.530(5) .
C20 C21 1.371(6) .
C20 H20 0.9300 .
C21 N8 1.356(5) .
C21 H21 0.9300 .
C22 C23 1.499(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C22 1.499(5) 7
C23 H23A 0.9649 .
N4 H4C 0.8600 .
N5 H5A 0.8600 .
N6 H6C 0.8600 .
N7 Co1 2.124(3) .
N8 Co2 2.088(3) .
Co1 O1 2.062(3) .
Co1 O1 2.062(3) 10_666
Co1 O1W 2.089(3) .
Co1 O1W 2.089(3) 10_666
Co1 N7 2.124(3) 10_666
Co2 O2W 2.068(3) .
Co2 O2W 2.068(3) 12_565
Co2 N8 2.088(3) 12_565
Co2 O3 2.089(2) .
Co2 O3 2.089(2) 12_565
O4 O4W 2.916(6) .
O5 H5 0.8200 .
O1W H1WA 0.8501 .
O1W H1WB 0.8501 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3W O4W 2.638(5) .
O3W H3WA 0.8500 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
O5W H5WA 0.8500 .
O5W H5WB 0.8500 .
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
O5W H5WB O4W 0.85 2.36 2.781(7) 111.2 5_445
O5W H5WA O2 0.85 2.05 2.816(6) 148.9 .
O4W H4WB O5W 0.85 2.33 2.781(7) 113.2 6_564
O4W H4WA O4 0.85 2.07 2.916(6) 175.9 .
O3W H3WA O4W 0.85 2.08 2.638(5) 122.3 .
O2W H2WB O6 0.85 1.91 2.683(4) 150.4 6_664
O2W H2WA O4 0.85 1.87 2.648(4) 150.9 .
O1W H1WB O2 0.85 1.96 2.636(4) 135.1 10_666
O1W H1WA O3 0.85 1.97 2.781(4) 159.6 8_666
O5 H5 N2 0.82 1.93 2.675(4) 151.5 8_566
N5 H5A O6 0.86 2.01 2.841(4) 161.4 8_666
N4 H4C O5 0.86 2.56 3.264(4) 139.4 8_666
