#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120104.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_4120104
loop_
_publ_author_name
'Xi-Yan Dong'
'Bo Li'
'Bin-Bin Ma'
'Shi-Jun Li'
'Ming-Ming Dong'
'Yan-Yan Zhu'
'Shuang-Quan Zang'
'You Song'
'Hong-Wei Hou'
'Thomas. C. W. Mak'
_publ_section_title
;
 Ferroelectric Switchable Behavior through Fast Reversible De/adsorption
 of Water Spirals in a Chiral 3D Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10214
_journal_page_last               10217
_journal_paper_doi               10.1021/ja403449k
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25 H31 Co2 N3 O14'
_chemical_formula_weight         715.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                   15.9288(6)
_cell_length_b                   15.9288(6)
_cell_length_c                   21.3663(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4694.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11825
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0436
_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)+(0.0587P)²+3.5102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4682
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403449k_si_002_1.cif
_cod_data_source_block           918163
_cod_database_code               4120104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84656(5) 0.55341(5) 0.00816(3) 0.01768(16) Uani 1 1 d . . .
Co2 Co 0.96929(5) 0.48305(5) 0.11412(3) 0.01667(16) Uani 1 1 d . . .
N1 N 0.9418(3) 0.5059(3) 0.21157(18) 0.0198(9) Uani 1 1 d . . .
N2 N 0.9305(3) 0.7043(3) -0.0055(2) 0.0296(10) Uani 1 1 d . . .
N3 N 1.3911(3) 1.3658(3) -0.02793(19) 0.0252(10) Uani 1 1 d . . .
O1 O 0.9123(3) 0.5739(3) 0.09744(15) 0.0231(8) Uani 1 1 d . . .
O2 O 0.8953(4) 0.6854(3) 0.1493(2) 0.0530(13) Uani 1 1 d . . .
O3 O 1.1012(3) 0.6168(3) 0.13741(16) 0.0269(8) Uani 1 1 d . . .
O4 O 1.1655(3) 0.7271(3) 0.21294(18) 0.0393(10) Uani 1 1 d . . .
O5 O 0.5899(3) 0.3607(4) 0.3593(2) 0.0452(12) Uani 1 1 d . . .
O6 O 0.6396(2) 0.4701(3) 0.43671(16) 0.0249(8) Uani 1 1 d . . .
O7 O 0.9696(3) 0.5116(3) 0.52725(15) 0.0292(9) Uani 1 1 d . . .
O8 O 1.0446(3) 0.4603(3) 0.46331(17) 0.0327(9) Uani 1 1 d . . .
C1 C 0.7529(4) 0.4327(4) 0.3877(2) 0.0199(10) Uani 1 1 d . . .
C2 C 0.8192(4) 0.4567(4) 0.4357(2) 0.0208(11) Uani 1 1 d . . .
H2 H 0.8052 0.4704 0.4753 0.025 Uiso 1 1 calc R . .
C3 C 0.9073(3) 0.4604(4) 0.4244(2) 0.0191(10) Uani 1 1 d D . .
C4 C 0.9282(4) 0.4439(4) 0.3637(2) 0.0194(10) Uani 1 1 d . . .
H4 H 0.9868 0.4463 0.3561 0.023 Uiso 1 1 calc R . .
C5 C 0.8653(4) 0.4244(4) 0.3153(2) 0.0195(10) Uani 1 1 d . . .
C6 C 0.7762(4) 0.4159(4) 0.3277(2) 0.0205(11) Uani 1 1 d . . .
H6 H 0.7311 0.3988 0.2955 0.025 Uiso 1 1 calc R . .
C7 C 0.8911(4) 0.4136(4) 0.2484(2) 0.0206(10) Uani 1 1 d . . .
H7A H 0.9321 0.3847 0.2494 0.025 Uiso 1 1 calc R . .
H7B H 0.8319 0.3690 0.2265 0.025 Uiso 1 1 calc R . .
C8 C 0.8825(5) 0.5527(5) 0.2071(3) 0.0353(14) Uani 1 1 d . . .
H8A H 0.8962 0.5949 0.2430 0.042 Uiso 1 1 calc R . .
H8B H 0.8146 0.5030 0.2092 0.042 Uiso 1 1 calc R . .
C9 C 0.8993(4) 0.6118(4) 0.1477(2) 0.0244(11) Uani 1 1 d . . .
C10 C 1.0368(4) 0.5729(4) 0.2405(2) 0.0298(13) Uani 1 1 d . . .
H10A H 1.0644 0.5357 0.2577 0.036 Uiso 1 1 calc R . .
H10B H 1.0274 0.6076 0.2746 0.036 Uiso 1 1 calc R . .
C11 C 1.1073(4) 0.6459(4) 0.1928(2) 0.0235(11) Uani 1 1 d . . .
C12 C 0.6525(3) 0.4209(4) 0.3962(2) 0.0206(10) Uani 1 1 d . . .
C13 C 0.9798(4) 0.4790(4) 0.4763(2) 0.0212(11) Uani 1 1 d D . .
C14 C 1.0267(5) 0.7458(4) 0.0023(3) 0.0440(15) Uani 1 1 d . . .
H14 H 1.0528 0.7063 0.0111 0.053 Uiso 1 1 calc R . .
C15 C 1.0881(5) 0.8437(4) -0.0022(4) 0.0524(19) Uani 1 1 d . . .
H15 H 1.1543 0.8699 0.0043 0.063 Uiso 1 1 calc R . .
C16 C 1.0503(6) 0.9046(5) -0.0166(3) 0.0466(16) Uani 1 1 d . . .
C17 C 0.9519(6) 0.8606(5) -0.0243(3) 0.0494(18) Uani 1 1 d . . .
H17 H 0.9236 0.8980 -0.0335 0.059 Uiso 1 1 calc R . .
C18 C 0.8956(5) 0.7638(4) -0.0187(3) 0.0407(15) Uani 1 1 d . . .
H18 H 0.8291 0.7366 -0.0243 0.049 Uiso 1 1 calc R . .
C19 C 1.1128(6) 1.0101(5) -0.0205(3) 0.055(2) Uani 1 1 d . . .
H19 H 1.0828 1.0456 -0.0304 0.066 Uiso 1 1 calc R . .
C20 C 1.2063(6) 1.0592(5) -0.0115(4) 0.0546(19) Uani 1 1 d . . .
H20 H 1.2365 1.0238 -0.0020 0.066 Uiso 1 1 calc R . .
C21 C 1.2685(5) 1.1653(4) -0.0149(3) 0.0420(15) Uani 1 1 d . . .
C22 C 1.3689(5) 1.2082(5) -0.0159(4) 0.056(2) Uani 1 1 d . . .
H22 H 1.3974 1.1698 -0.0114 0.067 Uiso 1 1 calc R . .
C23 C 1.4260(5) 1.3058(5) -0.0233(3) 0.0430(16) Uani 1 1 d . . .
H23 H 1.4928 1.3317 -0.0252 0.052 Uiso 1 1 calc R . .
C24 C 1.2933(4) 1.3250(4) -0.0235(3) 0.0372(14) Uani 1 1 d . . .
H24 H 1.2671 1.3656 -0.0252 0.045 Uiso 1 1 calc R . .
C25 C 1.2321(5) 1.2291(5) -0.0167(3) 0.0468(16) Uani 1 1 d . . .
H25 H 1.1658 1.2053 -0.0132 0.056 Uiso 1 1 calc R . .
O1W O 0.7799(3) 0.5321(3) -0.08151(18) 0.0345(9) Uani 1 1 d . . .
H1WB H 0.7196 0.5102 -0.0762 0.052 Uiso 1 1 d R . .
H1WA H 0.7856 0.4976 -0.1097 0.052 Uiso 1 1 d R . .
O2W O 0.6215(7) 0.3976(7) 0.1778(5) 0.145(4) Uani 1 1 d . . .
H2WB H 0.6244 0.4396 0.2035 0.218 Uiso 1 1 d R . .
H2WA H 0.6325 0.4157 0.1398 0.218 Uiso 1 1 d R . .
O3W O 0.8014(7) 0.7921(7) 0.1094(5) 0.146(4) Uani 1 1 d . . .
H3WB H 0.8405 0.7774 0.1266 0.219 Uiso 1 1 d R . .
H3WA H 0.7942 0.7840 0.0701 0.219 Uiso 1 1 d R . .
O4W O 0.6960(9) 0.5863(8) 0.2171(6) 0.177(4) Uani 1 1 d U . .
H4WB H 0.7526 0.6121 0.2014 0.265 Uiso 1 1 d R . .
H4WA H 0.6760 0.5768 0.2548 0.265 Uiso 1 1 d R . .
O5W O 0.7020(13) 0.7059(12) 0.3187(9) 0.177(7) Uani 0.67 1 d PU . .
H5WA H 0.6488 0.6915 0.3366 0.266 Uiso 0.67 1 d PR . .
H5WB H 0.6969 0.7320 0.2853 0.266 Uiso 0.67 1 d PR . .
O6W O 0.6788(12) 0.7979(15) 0.2005(8) 0.197(9) Uani 0.67 1 d P . .
H6WB H 0.6853 0.8513 0.1874 0.295 Uiso 0.67 1 d PR . .
H6WA H 0.7055 0.7779 0.1746 0.295 Uiso 0.67 1 d PR . .
O7W O 0.874(2) 0.858(2) 0.2785(15) 0.142(7) Uani 0.356(13) 1 d PU A 1
H7WA H 0.9155 0.8401 0.2765 0.213 Uiso 0.356(13) 1 d PR A 1
H7WB H 0.8194 0.8124 0.2911 0.213 Uiso 0.356(13) 1 d PR A 1
O7W' O 0.885(2) 0.851(2) 0.3337(17) 0.142(7) Uani 0.311(13) 1 d PU A 2
H7WC H 0.8362 0.8106 0.3551 0.213 Uiso 0.311(13) 1 d PR A 2
H7WD H 0.9233 0.8351 0.3162 0.213 Uiso 0.311(13) 1 d PR A 2
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'
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'
N N 0.0061 0.0033 '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
O5 Co1 O8 91.48(19) 5_664 4_764
O5 Co1 N2 176.55(17) 5_664 .
O8 Co1 N2 88.25(18) 4_764 .
O5 Co1 O1 88.53(15) 5_664 .
O8 Co1 O1 93.29(14) 4_764 .
N2 Co1 O1 88.06(15) . .
O5 Co1 O4 87.2(2) 5_664 6_564
O8 Co1 O4 174.56(15) 4_764 6_564
N2 Co1 O4 93.42(18) . 6_564
O1 Co1 O4 91.95(14) . 6_564
O5 Co1 O1W 91.19(16) 5_664 .
O8 Co1 O1W 86.82(15) 4_764 .
N2 Co1 O1W 92.22(16) . .
O1 Co1 O1W 179.70(17) . .
O4 Co1 O1W 87.94(15) 6_564 .
O7 Co2 O1 100.16(13) 4_764 .
O7 Co2 O6 101.17(15) 4_764 5_664
O1 Co2 O6 90.34(14) . 5_664
O7 Co2 N3 84.25(15) 4_764 2_645
O1 Co2 N3 175.50(14) . 2_645
O6 Co2 N3 89.73(16) 5_664 2_645
O7 Co2 O3 87.74(15) 4_764 .
O1 Co2 O3 84.39(14) . .
O6 Co2 O3 170.35(14) 5_664 .
N3 Co2 O3 94.89(16) 2_645 .
O7 Co2 N1 165.63(16) 4_764 .
O1 Co2 N1 81.64(14) . .
O6 Co2 N1 93.05(14) 5_664 .
N3 Co2 N1 93.86(16) 2_645 .
O3 Co2 N1 78.21(14) . .
C8 N1 C10 110.3(5) . .
C8 N1 C7 111.3(4) . .
C10 N1 C7 110.0(4) . .
C8 N1 Co2 104.8(3) . .
C10 N1 Co2 107.4(3) . .
C7 N1 Co2 112.9(3) . .
C14 N2 C18 116.8(5) . .
C14 N2 Co1 117.5(4) . .
C18 N2 Co1 125.6(4) . .
C23 N3 C24 116.3(5) . .
C23 N3 Co2 120.8(4) . 6_674
C24 N3 Co2 122.4(4) . 6_674
C9 O1 Co2 114.0(3) . .
C9 O1 Co1 129.4(3) . .
Co2 O1 Co1 113.53(15) . .
C11 O3 Co2 115.8(3) . .
C11 O4 Co1 133.2(4) . 2_655
C12 O5 Co1 141.4(4) . 3_655
C12 O6 Co2 127.2(3) . 3_655
C13 O7 Co2 129.7(3) . 4_765
C13 O8 Co1 139.2(3) . 4_765
C2 C1 C6 119.6(4) . .
C2 C1 C12 123.7(4) . .
C6 C1 C12 116.7(4) . .
C1 C2 C3 119.8(4) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 118.8(4) . .
C2 C3 C13 122.2(4) . .
C4 C3 C13 119.0(4) . .
C5 C4 C3 122.0(4) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 118.6(4) . .
C4 C5 C7 122.0(4) . .
C6 C5 C7 119.3(4) . .
C5 C6 C1 121.0(4) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
N1 C7 C5 115.3(4) . .
N1 C7 H7A 108.5 . .
C5 C7 H7A 108.5 . .
N1 C7 H7B 108.5 . .
C5 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
N1 C8 C9 114.1(4) . .
N1 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O2 C9 O1 125.0(5) . .
O2 C9 C8 120.0(5) . .
O1 C9 C8 115.0(4) . .
N1 C10 C11 111.5(4) . .
N1 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
N1 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
O4 C11 O3 126.5(5) . .
O4 C11 C10 116.4(5) . .
O3 C11 C10 117.0(5) . .
O6 C12 O5 126.5(4) . .
O6 C12 C1 119.7(4) . .
O5 C12 C1 113.8(4) . .
O8 C13 O7 126.3(4) . .
O8 C13 C3 115.6(4) . .
O7 C13 C3 118.1(4) . .
N2 C14 C15 122.8(6) . .
N2 C14 H14 118.6 . .
C15 C14 H14 118.6 . .
C14 C15 C16 119.5(7) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 116.6(6) . .
C17 C16 C19 121.9(7) . .
C15 C16 C19 121.5(7) . .
C18 C17 C16 120.8(7) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 N2 123.5(6) . .
C17 C18 H18 118.2 . .
N2 C18 H18 118.2 . .
C20 C19 C16 126.7(8) . .
C20 C19 H19 116.7 . .
C16 C19 H19 116.7 . .
C19 C20 C21 126.4(7) . .
C19 C20 H20 116.8 . .
C21 C20 H20 116.8 . .
C22 C21 C25 115.8(6) . .
C22 C21 C20 120.9(7) . .
C25 C21 C20 123.3(7) . .
C23 C22 C21 120.6(7) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
N3 C23 C22 123.4(6) . .
N3 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
C25 C24 N3 123.7(6) . .
C25 C24 H24 118.1 . .
N3 C24 H24 118.1 . .
C24 C25 C21 119.9(7) . .
C24 C25 H25 120.0 . .
C21 C25 H25 120.0 . .
Co1 O1W H1WB 108.4 . .
Co1 O1W H1WA 122.1 . .
H1WB O1W H1WA 107.2 . .
H2WB O2W H2WA 115.4 . .
H3WB O3W H3WA 116.5 . .
H4WB O4W H4WA 132.1 . .
H5WA O5W H5WB 100.4 . .
H6WB O6W H6WA 109.0 . .
H7WA O7W' H7WC 130.0 . .
H7WC O7W' H7WD 122.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.014(4) 5_664
Co1 O8 2.085(3) 4_764
Co1 N2 2.106(5) .
Co1 O1 2.121(3) .
Co1 O4 2.133(4) 6_564
Co1 O1W 2.134(4) .
Co2 O7 2.078(3) 4_764
Co2 O1 2.088(3) .
Co2 O6 2.107(3) 5_664
Co2 N3 2.127(4) 2_645
Co2 O3 2.174(4) .
Co2 N1 2.195(4) .
N1 C8 1.469(7) .
N1 C10 1.482(6) .
N1 C7 1.498(6) .
N2 C14 1.342(8) .
N2 C18 1.346(8) .
N3 C23 1.328(8) .
N3 C24 1.359(8) .
N3 Co2 2.127(4) 6_674
O1 C9 1.298(6) .
O2 C9 1.206(7) .
O3 C11 1.256(6) .
O4 C11 1.233(6) .
O4 Co1 2.133(4) 2_655
O5 C12 1.257(6) .
O5 Co1 2.014(4) 3_655
O6 C12 1.253(6) .
O6 Co2 2.107(3) 3_655
O7 C13 1.251(6) .
O7 Co2 2.078(3) 4_765
O8 C13 1.240(6) .
O8 Co1 2.085(3) 4_765
C1 C2 1.382(7) .
C1 C6 1.397(7) .
C1 C12 1.523(7) .
C2 C3 1.396(7) .
C2 H2 0.9300 .
C3 C4 1.396(7) .
C3 C13 1.520(6) .
C4 C5 1.363(7) .
C4 H4 0.9300 .
C5 C6 1.383(7) .
C5 C7 1.521(6) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.523(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.533(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C14 C15 1.369(8) .
C14 H14 0.9300 .
C15 C16 1.409(10) .
C15 H15 0.9300 .
C16 C17 1.369(10) .
C16 C19 1.466(9) .
C17 C18 1.346(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.304(11) .
C19 H19 0.9300 .
C20 C21 1.473(9) .
C20 H20 0.9300 .
C21 C22 1.390(10) .
C21 C25 1.399(10) .
C22 C23 1.362(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.348(9) .
C24 H24 0.9300 .
C25 H25 0.9300 .
O1W H1WB 0.8499 .
O1W H1WA 0.8499 .
O2W H2WB 0.8499 .
O2W H2WA 0.8499 .
O3W H3WB 0.8500 .
O3W H3WA 0.8500 .
O4W H4WB 0.8500 .
O4W H4WA 0.8501 .
O5W H5WA 0.8499 .
O5W H5WB 0.8500 .
O6W H6WB 0.8500 .
O6W H6WA 0.8500 .
O7W H7WA 0.8500 .
O7W H7WB 0.8499 .
O7W' H7WC 0.8500 .
O7W' H7WD 0.8499 .
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
O1W H1WB O3 0.85 1.96 2.716(5) 148.1 6_564
O1W H1WA O2W 0.85 2.07 2.888(9) 160.8 5_664
O2W H2WB O4W 0.85 2.04 2.754(15) 140.6 .
O3W H3WB O2 0.85 2.10 2.897(10) 155.1 .
O3W H3WA O2 0.85 2.58 3.271(11) 138.8 6_564
O4W H4WA O5W 0.85 2.33 2.86(2) 120.8 .
O4W H4WB O2 0.85 2.26 3.108(14) 172.9 .
O5W H5WB O6W 0.85 2.19 3.03(3) 178.1 .
O5W H5WA O7 0.85 2.35 2.983(19) 132.0 6_564
O6W H6WA O3W 0.85 1.99 2.790(18) 155.4 .
O6W H6WB O5W 0.85 2.41 3.26(3) 178.9 6_564
O7W H7WA O3W 0.85 1.88 2.73(3) 177.3 2_655
O7W H7WB O5W 0.85 1.88 2.73(3) 176.8 .
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
O7 Co2 N1 C8 109.7(7) 4_764
O1 Co2 N1 C8 11.4(3) .
O6 Co2 N1 C8 -78.5(4) 5_664
N3 Co2 N1 C8 -168.4(4) 2_645
O3 Co2 N1 C8 97.4(4) .
O7 Co2 N1 C10 -7.5(8) 4_764
O1 Co2 N1 C10 -105.8(3) .
O6 Co2 N1 C10 164.3(3) 5_664
N3 Co2 N1 C10 74.4(4) 2_645
O3 Co2 N1 C10 -19.9(3) .
O7 Co2 N1 C7 -128.9(6) 4_764
O1 Co2 N1 C7 132.7(3) .
O6 Co2 N1 C7 42.8(3) 5_664
N3 Co2 N1 C7 -47.1(3) 2_645
O3 Co2 N1 C7 -141.3(3) .
O8 Co1 N2 C14 -39.7(5) 4_764
O1 Co1 N2 C14 53.6(5) .
O4 Co1 N2 C14 145.5(5) 6_564
O1W Co1 N2 C14 -126.5(5) .
O8 Co1 N2 C18 143.4(5) 4_764
O1 Co1 N2 C18 -123.3(5) .
O4 Co1 N2 C18 -31.5(5) 6_564
O1W Co1 N2 C18 56.6(5) .
O7 Co2 O1 C9 -157.1(4) 4_764
O6 Co2 O1 C9 101.5(4) 5_664
O3 Co2 O1 C9 -70.4(3) .
N1 Co2 O1 C9 8.4(3) .
O7 Co2 O1 Co1 40.9(2) 4_764
O6 Co2 O1 Co1 -60.52(18) 5_664
O3 Co2 O1 Co1 127.58(18) .
N1 Co2 O1 Co1 -153.55(19) .
O5 Co1 O1 C9 -108.3(4) 5_664
O8 Co1 O1 C9 160.3(4) 4_764
N2 Co1 O1 C9 72.1(4) .
O4 Co1 O1 C9 -21.2(4) 6_564
O5 Co1 O1 Co2 50.3(2) 5_664
O8 Co1 O1 Co2 -41.1(2) 4_764
N2 Co1 O1 Co2 -129.3(2) .
O4 Co1 O1 Co2 137.36(19) 6_564
O7 Co2 O3 C11 -174.2(4) 4_764
O1 Co2 O3 C11 85.4(4) .
N3 Co2 O3 C11 -90.2(4) 2_645
N1 Co2 O3 C11 2.8(4) .
C6 C1 C2 C3 -2.4(8) .
C12 C1 C2 C3 176.2(5) .
C1 C2 C3 C4 2.9(7) .
C1 C2 C3 C13 -175.4(5) .
C2 C3 C4 C5 0.0(7) .
C13 C3 C4 C5 178.3(5) .
C3 C4 C5 C6 -3.4(8) .
C3 C4 C5 C7 175.4(5) .
C4 C5 C6 C1 3.8(8) .
C7 C5 C6 C1 -175.0(5) .
C2 C1 C6 C5 -1.0(8) .
C12 C1 C6 C5 -179.7(5) .
C8 N1 C7 C5 -59.4(6) .
C10 N1 C7 C5 63.2(6) .
Co2 N1 C7 C5 -176.9(3) .
C4 C5 C7 N1 -88.1(6) .
C6 C5 C7 N1 90.7(6) .
C10 N1 C8 C9 87.4(5) .
C7 N1 C8 C9 -150.2(5) .
Co2 N1 C8 C9 -27.8(6) .
Co2 O1 C9 O2 156.9(5) .
Co1 O1 C9 O2 -44.7(8) .
Co2 O1 C9 C8 -26.8(6) .
Co1 O1 C9 C8 131.7(4) .
N1 C8 C9 O2 -144.8(6) .
N1 C8 C9 O1 38.6(7) .
C8 N1 C10 C11 -80.7(5) .
C7 N1 C10 C11 156.1(4) .
Co2 N1 C10 C11 32.9(5) .
Co1 O4 C11 O3 -11.6(9) 2_655
Co1 O4 C11 C10 167.2(4) 2_655
Co2 O3 C11 O4 -165.6(5) .
Co2 O3 C11 C10 15.6(6) .
N1 C10 C11 O4 147.1(5) .
N1 C10 C11 O3 -34.0(7) .
Co2 O6 C12 O5 -10.5(8) 3_655
Co2 O6 C12 C1 168.4(3) 3_655
Co1 O5 C12 O6 -7.9(10) 3_655
Co1 O5 C12 C1 173.1(5) 3_655
C2 C1 C12 O6 31.0(8) .
C6 C1 C12 O6 -150.3(5) .
C2 C1 C12 O5 -149.9(5) .
C6 C1 C12 O5 28.7(7) .
Co1 O8 C13 O7 11.4(9) 4_765
Co1 O8 C13 C3 -168.9(4) 4_765
Co2 O7 C13 O8 -15.9(8) 4_765
Co2 O7 C13 C3 164.4(3) 4_765
C2 C3 C13 O8 165.2(5) .
C4 C3 C13 O8 -13.0(7) .
C2 C3 C13 O7 -15.1(7) .
C4 C3 C13 O7 166.7(5) .
C18 N2 C14 C15 0.6(10) .
Co1 N2 C14 C15 -176.6(6) .
N2 C14 C15 C16 -1.2(11) .
C14 C15 C16 C17 1.1(11) .
C14 C15 C16 C19 178.6(7) .
C15 C16 C17 C18 -0.6(11) .
C19 C16 C17 C18 -178.1(7) .
C16 C17 C18 N2 0.1(11) .
C14 N2 C18 C17 0.0(10) .
Co1 N2 C18 C17 176.9(5) .
C17 C16 C19 C20 177.1(8) .
C15 C16 C19 C20 -0.2(13) .
C16 C19 C20 C21 -179.4(7) .
C19 C20 C21 C22 -168.0(8) .
C19 C20 C21 C25 12.7(12) .
C25 C21 C22 C23 -5.2(11) .
C20 C21 C22 C23 175.6(7) .
C24 N3 C23 C22 1.5(10) .
Co2 N3 C23 C22 -171.0(6) 6_674
C21 C22 C23 N3 2.2(13) .
C23 N3 C24 C25 -2.0(9) .
Co2 N3 C24 C25 170.3(5) 6_674
N3 C24 C25 C21 -1.1(11) .
C22 C21 C25 C24 4.6(10) .
C20 C21 C25 C24 -176.2(7) .
