#------------------------------------------------------------------------------
#$Date: 2017-09-11 02:33:15 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/22/8102265.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_8102265
loop_
_publ_author_name
'Zhan-Liang Wang'
'Dong-Sheng Zhu'
'Rong-Shun Wang'
_publ_section_title
;
 Crystal structure of
 [N,N'-(bis(2-phenoxyacetic)formylidene)propane-1,3-diaminecobalt(II)]
 hexahydrate, [Co(C21H20N2O6)] · 6H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     '[Co(C~21~H~20~N~2~~O~6~)]^.^6H~2O'
_chemical_formula_sum            'C21 H32 Co N2 O12'
_chemical_formula_weight         563.42
_chemical_name_systematic
;
[N,N'-(bis(2-phenoxyacetic)formylidene)propane-1,3-diamine-cobalt(II)] 
hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.1100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6630(10)
_cell_length_b                   14.3391(10)
_cell_length_c                   17.6028(11)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.73
_cell_volume                     5175.4(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0391
_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)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                4651
_reflns_number_total             6245
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2229.cff
_cod_data_source_block           Co
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11

 Marking atoms 'C5', 'H5A' and 'C5'', 'H5'A' as belonging to disorder groups
 '1' and '2' respectively after consulting the original publication.

 Antanas Vaitkus,
 2017-09-09
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_attached_hydrogens
Co1 Co 0.284088(12) 0.024007(17) 0.178154(14) 0.03684(10) Uani 1 1 d . . . 0
C1 C 0.39281(10) 0.04847(15) 0.09067(13) 0.0491(5) Uani 1 1 d . . . 0
C2 C 0.39183(10) 0.14301(15) 0.12873(14) 0.0524(5) Uani 1 1 d . . . 0
H2A H 0.4253 0.1457 0.1725 0.063 Uiso 1 1 calc R . . 0
H2B H 0.4007 0.1914 0.0929 0.063 Uiso 1 1 calc R . . 0
C3 C 0.19112(10) 0.15300(15) 0.08426(12) 0.0468(5) Uani 1 1 d . . . 0
H3A H 0.1504 0.1623 0.0563 0.056 Uiso 1 1 calc R . . 0
C4 C 0.15230(13) -0.00081(19) 0.08221(18) 0.0747(8) Uani 1 1 d . . . 1
H4A H 0.1148 0.0169 0.0454 0.090 Uiso 1 1 calc R . . 0
C5' C 0.1713(4) -0.1012(6) 0.0908(4) 0.064(2) Uani 0.33 1 d P . 2 1
H5'A H 0.1426 -0.1419 0.0569 0.077 Uiso 0.33 1 calc PR . 2 0
C5 C 0.14361(17) -0.0674(3) 0.1420(3) 0.0690(11) Uani 0.67 1 d P . 1 1
H5A H 0.0985 -0.0885 0.1415 0.083 Uiso 0.67 1 calc PR . 1 0
C6 C 0.19278(12) -0.14298(17) 0.15896(18) 0.0704(8) Uani 1 1 d . . . 1
H6A H 0.1781 -0.2063 0.1691 0.084 Uiso 1 1 calc R . . 0
C7 C 0.29595(10) -0.17716(14) 0.22130(12) 0.0442(4) Uani 1 1 d . . . 0
H7A H 0.2790 -0.2372 0.2169 0.053 Uiso 1 1 calc R . . 0
C8 C 0.35938(10) 0.06030(15) 0.33476(12) 0.0474(5) Uani 1 1 d . . . 0
H8A H 0.3895 0.1115 0.3309 0.057 Uiso 1 1 calc R . . 0
H8B H 0.3718 0.0283 0.3829 0.057 Uiso 1 1 calc R . . 0
C9 C 0.28966(10) 0.09745(13) 0.33157(12) 0.0425(4) Uani 1 1 d . . . 0
C11 C 0.29643(11) 0.23956(13) 0.12895(12) 0.0448(5) Uani 1 1 d . . . 0
C12 C 0.32971(13) 0.32398(15) 0.13699(14) 0.0586(6) Uani 1 1 d . . . 0
H12A H 0.3726 0.3258 0.1603 0.070 Uiso 1 1 calc R . . 0
C13 C 0.29905(15) 0.40442(16) 0.11042(16) 0.0684(7) Uani 1 1 d . . . 0
H13A H 0.3214 0.4608 0.1154 0.082 Uiso 1 1 calc R . . 0
C14 C 0.23516(16) 0.40234(17) 0.07635(15) 0.0688(7) Uani 1 1 d . . . 0
H14A H 0.2148 0.4568 0.0572 0.083 Uiso 1 1 calc R . . 0
C15 C 0.20251(13) 0.32019(16) 0.07109(12) 0.0566(6) Uani 1 1 d . . . 0
H15A H 0.1591 0.3198 0.0493 0.068 Uiso 1 1 calc R . . 0
C16 C 0.23160(11) 0.23553(14) 0.09723(11) 0.0448(5) Uani 1 1 d . . . 0
C21 C 0.36184(10) -0.16936(14) 0.26046(11) 0.0430(4) Uani 1 1 d . . . 0
C22 C 0.39444(12) -0.25367(16) 0.27818(13) 0.0561(6) Uani 1 1 d . . . 0
H22A H 0.3747 -0.3092 0.2606 0.067 Uiso 1 1 calc R . . 0
C23 C 0.45456(14) -0.2567(2) 0.32064(15) 0.0699(7) Uani 1 1 d . . . 0
H23A H 0.4752 -0.3137 0.3312 0.084 Uiso 1 1 calc R . . 0
C24 C 0.48439(13) -0.1753(2) 0.34769(14) 0.0718(8) Uani 1 1 d . . . 0
H24A H 0.5252 -0.1773 0.3767 0.086 Uiso 1 1 calc R . . 0
C25 C 0.45347(11) -0.08958(18) 0.33167(13) 0.0585(6) Uani 1 1 d . . . 0
H25A H 0.4734 -0.0344 0.3499 0.070 Uiso 1 1 calc R . . 0
C26 C 0.39294(9) -0.08776(14) 0.28834(11) 0.0423(4) Uani 1 1 d . . . 0
N1 N 0.20390(8) 0.06905(12) 0.10607(10) 0.0455(4) Uani 1 1 d . . . 0
N2 N 0.25823(8) -0.11254(11) 0.19213(10) 0.0442(4) Uani 1 1 d . . . 0
O1 O 0.34950(7) -0.00966(10) 0.10478(8) 0.0472(3) Uani 1 1 d . . . 0
O2 O 0.43501(10) 0.03453(12) 0.04881(13) 0.0798(6) Uani 1 1 d . . . 0
O3 O 0.32841(7) 0.15788(9) 0.15334(9) 0.0477(3) Uani 1 1 d . . . 0
O4 O 0.36147(7) -0.00311(10) 0.27182(8) 0.0432(3) Uani 1 1 d . . . 0
O5 O 0.25288(7) 0.08825(10) 0.26998(8) 0.0466(3) Uani 1 1 d . . . 0
O6 O 0.27500(8) 0.13641(10) 0.38950(9) 0.0550(4) Uani 1 1 d . . . 0
OW1 O 0.36033(8) 0.17463(11) 0.52024(10) 0.0570(4) Uani 1 1 d D . . 0
H1C H 0.3288(12) 0.170(2) 0.4851(15) 0.085 Uiso 1 1 d D . . 0
H1D H 0.3616(13) 0.1191(17) 0.5455(15) 0.085 Uiso 1 1 d D . . 0
OW2 O 0.52323(9) 0.18618(13) 0.04918(11) 0.0704(5) Uani 1 1 d D . . 0
H2C H 0.4985(14) 0.135(2) 0.048(2) 0.106 Uiso 1 1 d D . . 0
H2D H 0.5572(13) 0.176(2) 0.0247(19) 0.106 Uiso 1 1 d D . . 0
OW3 O 0.53348(11) -0.46608(14) 0.39702(14) 0.0820(6) Uani 1 1 d D . . 0
H3C H 0.5467(18) -0.504(2) 0.360(2) 0.123 Uiso 1 1 d D . . 0
H3D H 0.5700(14) -0.432(2) 0.412(2) 0.123 Uiso 1 1 d D . . 0
OW4 O 0.14177(10) 0.14794(13) 0.40931(14) 0.0808(6) Uani 1 1 d D . . 0
H4C H 0.1833(12) 0.146(2) 0.399(2) 0.121 Uiso 1 1 d D . . 0
H4D H 0.1412(16) 0.2041(19) 0.433(2) 0.121 Uiso 1 1 d D . . 0
OW5 O 0.02645(11) 0.13371(15) -0.01390(13) 0.0852(6) Uani 1 1 d D . . 0
H5C H 0.0006(16) 0.185(2) -0.030(2) 0.128 Uiso 1 1 d D . . 0
H5D H 0.0360(19) 0.101(2) -0.0497(19) 0.128 Uiso 1 1 d D . . 0
OW6 O 0.5395(3) 0.2520(3) 0.2074(3) 0.0921(13) Uani 0.50 1 d PD . . 0
H6C H 0.535(4) 0.233(5) 0.163(2) 0.138 Uiso 0.50 1 d PD . . 0
H6D H 0.518(4) 0.298(4) 0.219(4) 0.138 Uiso 0.50 1 d PD . . 0
OW7 O 0.5000 -0.5572(4) 0.2500 0.201(3) Uani 1 2 d SD . . 0
H7C H 0.537(3) -0.523(6) 0.249(7) 0.302 Uiso 1 1 d D . . 0
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
_geom_angle_publ_flag
O5 Co1 O1 155.61(6) . . ?
O5 Co1 N2 102.94(6) . . ?
O1 Co1 N2 93.03(7) . . ?
O5 Co1 N1 92.15(6) . . ?
O1 Co1 N1 103.26(7) . . ?
N2 Co1 N1 99.86(7) . . ?
O5 Co1 O4 75.83(5) . . ?
O1 Co1 O4 87.44(6) . . ?
N2 Co1 O4 85.23(6) . . ?
N1 Co1 O4 167.78(6) . . ?
O5 Co1 O3 86.74(6) . . ?
O1 Co1 O3 75.84(5) . . ?
N2 Co1 O3 168.48(6) . . ?
N1 Co1 O3 85.81(6) . . ?
O4 Co1 O3 91.23(6) . . ?
O2 C1 O1 125.6(2) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 116.94(18) . . ?
O3 C2 C1 109.09(17) . . ?
O3 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C16 128.75(19) . . ?
N1 C3 H3A 115.6 . . ?
C16 C3 H3A 115.6 . . ?
C5 C4 N1 112.9(2) . . ?
C5 C4 C5' 49.2(3) . . ?
N1 C4 C5' 116.8(3) . . ?
C5 C4 H4A 119.5 . . ?
N1 C4 H4A 119.5 . . ?
C5' C4 H4A 119.5 . . ?
C5 C5' C6 70.0(5) . . ?
C5 C5' C4 63.4(5) . . ?
C6 C5' C4 124.3(6) . . ?
C5 C5' H5'A 112.4 . . ?
C6 C5' H5'A 112.4 . . ?
C4 C5' H5'A 112.4 . . ?
C5' C5 C4 67.4(5) . . ?
C5' C5 C6 59.4(4) . . ?
C4 C5 C6 118.8(4) . . ?
C5' C5 H5A 113.6 . . ?
C4 C5 H5A 113.6 . . ?
C6 C5 H5A 113.6 . . ?
C5' C6 N2 113.7(4) . . ?
C5' C6 C5 50.6(4) . . ?
N2 C6 C5 115.7(2) . . ?
C5' C6 H6A 119.5 . . ?
N2 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N2 C7 C21 128.66(19) . . ?
N2 C7 H7A 115.7 . . ?
C21 C7 H7A 115.7 . . ?
O4 C8 C9 108.04(15) . . ?
O4 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O4 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O6 C9 O5 125.39(19) . . ?
O6 C9 C8 116.99(18) . . ?
O5 C9 C8 117.58(17) . . ?
O3 C11 C16 119.27(18) . . ?
O3 C11 C12 119.5(2) . . ?
C16 C11 C12 121.2(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 122.6(3) . . ?
C14 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C11 C16 C15 116.6(2) . . ?
C11 C16 C3 127.34(18) . . ?
C15 C16 C3 116.0(2) . . ?
C26 C21 C22 117.3(2) . . ?
C26 C21 C7 126.57(18) . . ?
C22 C21 C7 115.9(2) . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 O4 120.0(2) . . ?
C25 C26 C21 121.6(2) . . ?
O4 C26 C21 118.39(17) . . ?
C3 N1 C4 115.78(18) . . ?
C3 N1 Co1 126.78(15) . . ?
C4 N1 Co1 117.18(14) . . ?
C7 N2 C6 115.44(18) . . ?
C7 N2 Co1 125.84(14) . . ?
C6 N2 Co1 118.39(14) . . ?
C1 O1 Co1 120.45(13) . . ?
C11 O3 C2 116.53(16) . . ?
C11 O3 Co1 127.30(12) . . ?
C2 O3 Co1 110.29(11) . . ?
C26 O4 C8 116.65(15) . . ?
C26 O4 Co1 126.35(12) . . ?
C8 O4 Co1 112.33(11) . . ?
C9 O5 Co1 121.20(13) . . ?
H1C OW1 H1D 105(2) . . ?
H2C OW2 H2D 110(3) . . ?
H3C OW3 H3D 103(3) . . ?
H4C OW4 H4D 101(3) . . ?
H5C OW5 H5D 113(3) . . ?
H6C OW6 H6D 119(5) . . ?
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 O5 2.0334(14) . ?
Co1 O1 2.0397(14) . ?
Co1 N2 2.0524(16) . ?
Co1 N1 2.0621(17) . ?
Co1 O4 2.1848(14) . ?
Co1 O3 2.1941(13) . ?
C1 O2 1.226(3) . ?
C1 O1 1.270(3) . ?
C1 C2 1.513(3) . ?
C2 O3 1.446(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.281(3) . ?
C3 C16 1.451(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.448(5) . ?
C4 N1 1.485(3) . ?
C4 C5' 1.495(9) . ?
C4 H4A 0.9800 . ?
C5' C5 1.226(9) . ?
C5' C6 1.366(8) . ?
C5' H5'A 0.9800 . ?
C5 C6 1.491(5) . ?
C5 H5A 0.9800 . ?
C6 N2 1.471(3) . ?
C6 H6A 0.9800 . ?
C7 N2 1.277(3) . ?
C7 C21 1.452(3) . ?
C7 H7A 0.9300 . ?
C8 O4 1.438(2) . ?
C8 C9 1.530(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O6 1.233(2) . ?
C9 O5 1.252(2) . ?
C11 O3 1.387(2) . ?
C11 C16 1.387(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.370(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.381(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.355(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.406(3) . ?
C15 H15A 0.9300 . ?
C21 C26 1.395(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.369(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.377(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.397(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.382(3) . ?
C25 H25A 0.9300 . ?
C26 O4 1.391(2) . ?
OW1 H1C 0.84(2) . ?
OW1 H1D 0.91(2) . ?
OW2 H2C 0.90(2) . ?
OW2 H2D 0.88(2) . ?
OW3 H3C 0.91(2) . ?
OW3 H3D 0.91(2) . ?
OW4 H4C 0.90(2) . ?
OW4 H4D 0.91(2) . ?
OW5 H5C 0.93(2) . ?
OW5 H5D 0.83(2) . ?
OW6 H6C 0.82(3) . ?
OW6 H6D 0.83(3) . ?
OW7 H7C 0.91(3) . ?
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
OW1 H1C O6 0.84(2) 1.96(2) 2.775(2) 163(3) .
OW6 H6C OW2 0.82(3) 2.10(3) 2.920(5) 179(9) .
OW2 H2C O2 0.90(2) 1.95(2) 2.837(3) 172(3) .
OW3 H3C OW7 0.91(2) 2.20(3) 2.905(4) 134(3) .
OW4 H4C O6 0.90(2) 1.93(2) 2.822(3) 173(4) .
OW2 H2D OW1 0.88(2) 1.97(2) 2.835(2) 169(3) 2_655
OW1 H1D O1 0.91(2) 1.92(2) 2.818(2) 169(3) 6_556
OW4 H4D OW1 0.91(2) 1.93(2) 2.833(2) 178(4) 7_556
OW5 H5D OW3 0.83(2) 2.15(3) 2.883(3) 148(4) 8_445
OW6 H6D OW7 0.83(3) 2.20(4) 2.978(8) 158(8) 1_565
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
O2 C1 C2 O3 160.8(2) . . . . ?
O1 C1 C2 O3 -19.0(3) . . . . ?
N1 C4 C5' C5 98.0(4) . . . . ?
C5 C4 C5' C6 -36.4(5) . . . . ?
N1 C4 C5' C6 61.6(8) . . . . ?
C6 C5' C5 C4 148.6(4) . . . . ?
C4 C5' C5 C6 -148.6(4) . . . . ?
N1 C4 C5 C5' -106.4(4) . . . . ?
N1 C4 C5 C6 -75.6(4) . . . . ?
C5' C4 C5 C6 30.8(4) . . . . ?
C5 C5' C6 N2 -104.7(4) . . . . ?
C4 C5' C6 N2 -70.3(7) . . . . ?
C4 C5' C6 C5 34.4(5) . . . . ?
C4 C5 C6 C5' -33.3(4) . . . . ?
C5' C5 C6 N2 100.4(5) . . . . ?
C4 C5 C6 N2 67.1(5) . . . . ?
O4 C8 C9 O6 164.64(17) . . . . ?
O4 C8 C9 O5 -17.3(2) . . . . ?
O3 C11 C12 C13 177.6(2) . . . . ?
C16 C11 C12 C13 -2.7(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 -1.7(4) . . . . ?
O3 C11 C16 C15 -177.81(17) . . . . ?
C12 C11 C16 C15 2.5(3) . . . . ?
O3 C11 C16 C3 -1.3(3) . . . . ?
C12 C11 C16 C3 179.0(2) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C14 C15 C16 C3 -177.2(2) . . . . ?
N1 C3 C16 C11 8.0(4) . . . . ?
N1 C3 C16 C15 -175.4(2) . . . . ?
N2 C7 C21 C26 14.3(4) . . . . ?
N2 C7 C21 C22 -172.4(2) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
C7 C21 C22 C23 -174.4(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 O4 -179.98(19) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C7 C21 C26 C25 173.3(2) . . . . ?
C22 C21 C26 O4 -179.73(18) . . . . ?
C7 C21 C26 O4 -6.5(3) . . . . ?
C16 C3 N1 C4 -178.9(2) . . . . ?
C16 C3 N1 Co1 7.1(3) . . . . ?
C5 C4 N1 C3 -139.3(3) . . . . ?
C5' C4 N1 C3 166.3(4) . . . . ?
C5 C4 N1 Co1 35.4(3) . . . . ?
C5' C4 N1 Co1 -19.1(5) . . . . ?
O5 Co1 N1 C3 69.23(18) . . . . ?
O1 Co1 N1 C3 -91.72(18) . . . . ?
N2 Co1 N1 C3 172.76(17) . . . . ?
O4 Co1 N1 C3 58.9(4) . . . . ?
O3 Co1 N1 C3 -17.35(18) . . . . ?
O5 Co1 N1 C4 -104.73(19) . . . . ?
O1 Co1 N1 C4 94.32(19) . . . . ?
N2 Co1 N1 C4 -1.2(2) . . . . ?
O4 Co1 N1 C4 -115.0(3) . . . . ?
O3 Co1 N1 C4 168.70(19) . . . . ?
C21 C7 N2 C6 -177.5(2) . . . . ?
C21 C7 N2 Co1 9.2(3) . . . . ?
C5' C6 N2 C7 -138.0(5) . . . . ?
C5 C6 N2 C7 165.9(3) . . . . ?
C5' C6 N2 Co1 35.8(5) . . . . ?
C5 C6 N2 Co1 -20.3(4) . . . . ?
O5 Co1 N2 C7 -98.43(18) . . . . ?
O1 Co1 N2 C7 63.01(18) . . . . ?
N1 Co1 N2 C7 167.04(17) . . . . ?
O4 Co1 N2 C7 -24.16(18) . . . . ?
O3 Co1 N2 C7 48.3(4) . . . . ?
O5 Co1 N2 C6 88.46(19) . . . . ?
O1 Co1 N2 C6 -110.10(19) . . . . ?
N1 Co1 N2 C6 -6.1(2) . . . . ?
O4 Co1 N2 C6 162.72(19) . . . . ?
O3 Co1 N2 C6 -124.8(3) . . . . ?
O2 C1 O1 Co1 178.5(2) . . . . ?
C2 C1 O1 Co1 -1.7(3) . . . . ?
O5 Co1 O1 C1 -31.7(2) . . . . ?
N2 Co1 O1 C1 -162.97(16) . . . . ?
N1 Co1 O1 C1 96.15(16) . . . . ?
O4 Co1 O1 C1 -77.89(16) . . . . ?
O3 Co1 O1 C1 14.02(16) . . . . ?
C16 C11 O3 C2 131.8(2) . . . . ?
C12 C11 O3 C2 -48.4(3) . . . . ?
C16 C11 O3 Co1 -18.3(3) . . . . ?
C12 C11 O3 Co1 161.38(16) . . . . ?
C1 C2 O3 C11 -126.72(19) . . . . ?
C1 C2 O3 Co1 28.3(2) . . . . ?
O5 Co1 O3 C11 -68.74(16) . . . . ?
O1 Co1 O3 C11 128.48(16) . . . . ?
N2 Co1 O3 C11 143.7(3) . . . . ?
N1 Co1 O3 C11 23.66(16) . . . . ?
O4 Co1 O3 C11 -144.47(16) . . . . ?
O5 Co1 O3 C2 139.58(14) . . . . ?
O1 Co1 O3 C2 -23.20(13) . . . . ?
N2 Co1 O3 C2 -8.0(4) . . . . ?
N1 Co1 O3 C2 -128.02(14) . . . . ?
O4 Co1 O3 C2 63.85(14) . . . . ?
C25 C26 O4 C8 -47.2(3) . . . . ?
C21 C26 O4 C8 132.56(19) . . . . ?
C25 C26 O4 Co1 159.00(16) . . . . ?
C21 C26 O4 Co1 -21.2(2) . . . . ?
C9 C8 O4 C26 -133.63(17) . . . . ?
C9 C8 O4 Co1 23.77(19) . . . . ?
O5 Co1 O4 C26 135.86(15) . . . . ?
O1 Co1 O4 C26 -62.05(15) . . . . ?
N2 Co1 O4 C26 31.21(15) . . . . ?
N1 Co1 O4 C26 146.5(3) . . . . ?
O3 Co1 O4 C26 -137.81(15) . . . . ?
O5 Co1 O4 C8 -18.89(13) . . . . ?
O1 Co1 O4 C8 143.20(13) . . . . ?
N2 Co1 O4 C8 -123.54(14) . . . . ?
N1 Co1 O4 C8 -8.3(3) . . . . ?
O3 Co1 O4 C8 67.44(13) . . . . ?
O6 C9 O5 Co1 179.01(15) . . . . ?
C8 C9 O5 Co1 1.2(2) . . . . ?
O1 Co1 O5 C9 -38.3(2) . . . . ?
N2 Co1 O5 C9 91.37(15) . . . . ?
N1 Co1 O5 C9 -168.00(15) . . . . ?
O4 Co1 O5 C9 9.77(14) . . . . ?
O3 Co1 O5 C9 -82.32(15) . . . . ?
