#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206562.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_7206562
loop_
_publ_author_name
'Yang, Ping'
'Zhou, Hai-Yun'
'Zhang, Kun'
'Ye, Bao-Hui'
_publ_section_title
;
 Confinement of unprecedented tetrahedral water tetramers inside 1D
 hydrophobic channels of metal--organic framework hosts
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5658
_journal_paper_doi               10.1039/c1ce05606a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '3(C68 H52 Co2 N8 O8), 13(H2 O)'
_chemical_formula_sum            'C204 H182 Co6 N24 O37'
_chemical_formula_weight         3915.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                   22.8907(9)
_cell_length_b                   22.8907(9)
_cell_length_c                   62.003(4)
_cell_measurement_temperature    153(2)
_cell_volume                     28136(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            31864
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.603
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         11712
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2369
_refine_ls_R_factor_gt           0.1216
_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)+(0.2000P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3206
_refine_ls_wR_factor_ref         0.3863
_reflns_number_gt                4455
_reflns_number_total             11712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05606a.txt
_cod_data_source_block           col2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7206562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.3335(5) 0.7896(5) 0.19106(13) 0.072(3) Uani 1 1 d .
H1A H 0.2997 0.7429 0.1876 0.108 Uiso 1 1 calc R
H1B H 0.3687 0.7902 0.2002 0.108 Uiso 1 1 calc R
H1C H 0.3538 0.8143 0.1777 0.108 Uiso 1 1 calc R
C2 C 0.3001(5) 0.8227(5) 0.20279(12) 0.059(3) Uani 1 1 d .
C3 C 0.3190(5) 0.8428(5) 0.22461(12) 0.060(3) Uani 1 1 d .
H3 H 0.3510 0.8326 0.2307 0.072 Uiso 1 1 calc R
C4 C 0.2963(5) 0.8753(5) 0.23790(12) 0.053(2) Uani 1 1 d .
C5 C 0.3176(4) 0.8898(5) 0.26086(12) 0.050(2) Uani 1 1 d .
C6 C 0.3609(5) 0.8692(6) 0.27036(12) 0.073(3) Uani 1 1 d .
H6 H 0.3800 0.8486 0.2618 0.088 Uiso 1 1 calc R
C7 C 0.3749(5) 0.8792(6) 0.29216(13) 0.073(3) Uani 1 1 d .
H7 H 0.4047 0.8662 0.2984 0.088 Uiso 1 1 calc R
C8 C 0.3464(5) 0.9078(5) 0.30526(11) 0.053(2) Uani 1 1 d .
C9 C 0.3088(5) 0.9335(5) 0.29581(12) 0.052(2) Uani 1 1 d .
H9 H 0.2933 0.9580 0.3041 0.062 Uiso 1 1 calc R
C10 C 0.2945(4) 0.9220(4) 0.27378(11) 0.049(2) Uani 1 1 d .
H10 H 0.2670 0.9376 0.2674 0.058 Uiso 1 1 calc R
C11 C 0.4259(5) 0.9490(5) 0.33588(11) 0.060(3) Uani 1 1 d .
H11 H 0.4653 0.9725 0.3273 0.073 Uiso 1 1 calc R
C12 C 0.3165(5) 0.8869(5) 0.34489(12) 0.054(3) Uani 1 1 d .
C13 C 0.2472(5) 0.8481(6) 0.34620(14) 0.071(3) Uani 1 1 d .
H13 H 0.2192 0.8360 0.3338 0.085 Uiso 1 1 calc R
C14 C 0.2217(5) 0.8286(6) 0.36623(14) 0.074(3) Uani 1 1 d .
H14 H 0.1741 0.8031 0.3678 0.088 Uiso 1 1 calc R
C15 C 0.2622(6) 0.8440(6) 0.38499(14) 0.075(3) Uani 1 1 d .
H15 H 0.2412 0.8269 0.3985 0.091 Uiso 1 1 calc R
C16 C 0.3293(5) 0.8821(6) 0.38404(13) 0.062(3) Uani 1 1 d .
H16 H 0.3567 0.8928 0.3966 0.075 Uiso 1 1 calc R
C17 C 0.3572(5) 0.9055(5) 0.36335(11) 0.061(3) Uani 1 1 d .
C18 C 0.1317(6) 1.0381(6) 0.02637(14) 0.092(4) Uani 1 1 d .
H18A H 0.1133 1.0684 0.0246 0.138 Uiso 1 1 calc R
H18B H 0.0999 0.9983 0.0347 0.138 Uiso 1 1 calc R
H18C H 0.1387 1.0239 0.0122 0.138 Uiso 1 1 calc R
C19 C 0.1993(5) 1.0752(5) 0.03842(12) 0.063(3) Uani 1 1 d .
C20 C 0.1991(5) 1.0565(5) 0.06022(13) 0.070(3) Uani 1 1 d .
H20 H 0.1570 1.0263 0.0667 0.084 Uiso 1 1 calc R
C21 C 0.2578(6) 1.0800(5) 0.07287(12) 0.064(3) Uani 1 1 d .
C22 C 0.2504(5) 1.0580(5) 0.09567(12) 0.057(3) Uani 1 1 d .
C23 C 0.2047(6) 1.0614(6) 0.10926(13) 0.083(4) Uani 1 1 d .
H23 H 0.1741 1.0742 0.1036 0.099 Uiso 1 1 calc R
C24 C 0.2023(6) 1.0464(7) 0.13113(14) 0.089(4) Uani 1 1 d .
H24 H 0.1727 1.0520 0.1406 0.107 Uiso 1 1 calc R
C25 C 0.2444(5) 1.0231(5) 0.13898(11) 0.060(3) Uani 1 1 d .
C26 C 0.2917(5) 1.0205(5) 0.12616(12) 0.058(3) Uani 1 1 d .
H26 H 0.3217 1.0073 0.1320 0.069 Uiso 1 1 calc R
C27 C 0.2952(5) 1.0372(5) 0.10455(12) 0.058(3) Uani 1 1 d .
H27 H 0.3275 1.0349 0.0955 0.070 Uiso 1 1 calc R
C28 C 0.2285(5) 0.9465(5) 0.16928(12) 0.059(3) Uani 1 1 d .
H28 H 0.2248 0.9110 0.1604 0.070 Uiso 1 1 calc R
C29 C 0.2299(4) 1.0026(4) 0.19701(10) 0.043(2) Uani 1 1 d .
C30 C 0.2284(5) 1.0252(5) 0.21815(12) 0.054(2) Uani 1 1 d .
H30 H 0.2176 0.9964 0.2303 0.065 Uiso 1 1 calc R
C31 C 0.2433(5) 1.0898(5) 0.21998(13) 0.057(3) Uani 1 1 d .
H31 H 0.2460 1.1076 0.2340 0.069 Uiso 1 1 calc R
C32 C 0.2551(5) 1.1325(6) 0.20201(14) 0.078(3) Uani 1 1 d .
H32 H 0.2624 1.1767 0.2042 0.094 Uiso 1 1 calc R
C33 C 0.2560(5) 1.1102(5) 0.18118(13) 0.066(3) Uani 1 1 d .
H33 H 0.2662 1.1387 0.1690 0.079 Uiso 1 1 calc R
C34 C 0.2412(5) 1.0437(5) 0.17938(12) 0.049(2) Uani 1 1 d .
C35 C 0.0323(6) 0.8961(6) 0.22441(13) 0.074(3) Uani 1 1 d .
H35A H 0.0190 0.8746 0.2386 0.111 Uiso 1 1 calc R
H35B H -0.0080 0.8874 0.2163 0.111 Uiso 1 1 calc R
H35C H 0.0619 0.9448 0.2262 0.111 Uiso 1 1 calc R
C36 C 0.0705(5) 0.8665(5) 0.21190(11) 0.058(3) Uani 1 1 d .
C37 C 0.0536(5) 0.8487(5) 0.19018(12) 0.065(3) Uani 1 1 d .
H37 H 0.0220 0.8590 0.1838 0.078 Uiso 1 1 calc R
C38 C 0.0791(5) 0.8171(5) 0.17712(12) 0.053(2) Uani 1 1 d .
C39 C 0.0571(5) 0.8010(5) 0.15399(11) 0.048(2) Uani 1 1 d .
C40 C 0.0561(5) 0.8518(6) 0.14117(13) 0.071(3) Uani 1 1 d .
H40 H 0.0651 0.8933 0.1475 0.085 Uiso 1 1 calc R
C41 C 0.0420(6) 0.8404(6) 0.11944(13) 0.073(3) Uani 1 1 d .
H41 H 0.0447 0.8754 0.1105 0.088 Uiso 1 1 calc R
C42 C 0.0236(5) 0.7771(5) 0.11048(11) 0.053(2) Uani 1 1 d .
C43 C 0.0249(4) 0.7284(5) 0.12320(11) 0.046(2) Uani 1 1 d .
H43 H 0.0145 0.6862 0.1171 0.056 Uiso 1 1 calc R
C44 C 0.0412(4) 0.7408(4) 0.14483(11) 0.050(2) Uani 1 1 d .
H44 H 0.0412 0.7066 0.1535 0.060 Uiso 1 1 calc R
C45 C 0.2851(5) 1.2338(5) 0.07998(12) 0.057(3) Uani 1 1 d .
H45 H 0.3188 1.2330 0.0887 0.068 Uiso 1 1 calc R
C46 C 0.2306(5) 1.2343(5) 0.05277(11) 0.052(2) Uani 1 1 d .
C47 C 0.2041(5) 1.2305(5) 0.03158(12) 0.059(3) Uani 1 1 d .
H47 H 0.2240 1.2228 0.0193 0.070 Uiso 1 1 calc R
C48 C 0.1489(5) 1.2386(5) 0.02985(14) 0.065(3) Uani 1 1 d .
H48 H 0.1334 1.2408 0.0158 0.078 Uiso 1 1 calc R
C49 C 0.1130(6) 1.2439(5) 0.04809(13) 0.072(3) Uani 1 1 d .
H49 H 0.0718 1.2439 0.0463 0.086 Uiso 1 1 calc R
C50 C 0.1406(5) 1.2490(5) 0.06864(13) 0.063(3) Uani 1 1 d .
H50 H 0.1209 1.2573 0.0809 0.075 Uiso 1 1 calc R
C51 C 0.1970(5) 1.2419(4) 0.07084(11) 0.049(2) Uani 1 1 d .
C52 C 0.5445(5) 1.3308(6) 0.05877(15) 0.097(5) Uani 1 1 d .
H52A H 0.5376 1.3414 0.0735 0.145 Uiso 1 1 calc R
H52B H 0.5771 1.3723 0.0514 0.145 Uiso 1 1 calc R
H52C H 0.5617 1.2992 0.0592 0.145 Uiso 1 1 calc R
C53 C 0.4773(5) 1.2985(6) 0.04659(12) 0.069(3) Uani 1 1 d .
C54 C 0.4781(5) 1.3196(6) 0.02487(13) 0.078(4) Uani 1 1 d .
H54 H 0.5204 1.3525 0.0191 0.093 Uiso 1 1 calc R
C55 C 0.4228(5) 1.2962(5) 0.01165(12) 0.060(3) Uani 1 1 d .
C56 C 0.4301(5) 1.3175(5) -0.01147(12) 0.057(3) Uani 1 1 d .
C57 C 0.4934(5) 1.3604(6) -0.02116(13) 0.071(3) Uani 1 1 d .
H57 H 0.5329 1.3802 -0.0125 0.085 Uiso 1 1 calc R
C58 C 0.4989(5) 1.3739(5) -0.04282(12) 0.066(3) Uani 1 1 d .
H58 H 0.5418 1.4022 -0.0492 0.079 Uiso 1 1 calc R
C59 C 0.4404(5) 1.3456(5) -0.05546(11) 0.056(3) Uani 1 1 d .
C60 C 0.3795(5) 1.3115(5) -0.04601(13) 0.066(3) Uani 1 1 d .
H60 H 0.3397 1.2967 -0.0544 0.080 Uiso 1 1 calc R
C61 C 0.3746(5) 1.2978(5) -0.02375(12) 0.061(3) Uani 1 1 d .
H61 H 0.3313 1.2742 -0.0172 0.073 Uiso 1 1 calc R
C62 C 0.1453(5) 0.7547(5) 0.24633(11) 0.065(3) Uani 1 1 d .
H62 H 0.1627 0.7944 0.2549 0.078 Uiso 1 1 calc R
C63 C 0.1216(5) 0.6889(5) 0.21952(11) 0.049(2) Uani 1 1 d .
C64 C 0.1151(5) 0.6603(5) 0.19907(11) 0.053(2) Uani 1 1 d .
H64 H 0.1314 0.6875 0.1865 0.063 Uiso 1 1 calc R
C65 C 0.0834(6) 0.5901(6) 0.19801(14) 0.066(3) Uani 1 1 d .
H65 H 0.0793 0.5683 0.1846 0.080 Uiso 1 1 calc R
C66 C 0.0577(5) 0.5521(5) 0.21702(15) 0.070(3) Uani 1 1 d .
H66 H 0.0343 0.5043 0.2159 0.084 Uiso 1 1 calc R
C67 C 0.0646(5) 0.5804(5) 0.23729(14) 0.066(3) Uani 1 1 d .
H67 H 0.0475 0.5536 0.2499 0.079 Uiso 1 1 calc R
C68 C 0.0965(5) 0.6472(5) 0.23786(12) 0.053(3) Uani 1 1 d .
Co1 Co 0.33823(6) 1.18828(7) 0.041994(14) 0.0544(4) Uani 1 1 d .
Co2 Co 0.18780(7) 0.84824(6) 0.207509(14) 0.0512(4) Uani 1 1 d .
N1 N 0.3611(4) 0.9156(4) 0.32762(9) 0.055(2) Uani 1 1 d .
N2 N 0.4267(4) 0.9446(4) 0.35716(10) 0.064(2) Uani 1 1 d .
N3 N 0.2401(4) 1.0060(4) 0.16145(9) 0.053(2) Uani 1 1 d .
N4 N 0.2228(4) 0.9419(4) 0.19024(9) 0.052(2) Uani 1 1 d .
N5 N 0.2354(4) 1.2416(4) 0.08825(9) 0.0506(19) Uani 1 1 d .
N6 N 0.2840(4) 1.2273(4) 0.05931(9) 0.058(2) Uani 1 1 d .
N7 N 0.1130(4) 0.6926(4) 0.25512(9) 0.059(2) Uani 1 1 d .
N8 N 0.1514(4) 0.7570(4) 0.22538(9) 0.056(2) Uani 1 1 d .
O1 O 0.2581(3) 0.8321(3) 0.19264(7) 0.0592(17) Uani 1 1 d .
O2 O 0.2549(3) 0.8947(3) 0.23203(7) 0.0500(16) Uani 1 1 d .
O3 O 0.2494(3) 1.1184(3) 0.02769(7) 0.0606(18) Uani 1 1 d .
O4 O 0.3193(4) 1.1218(4) 0.06662(8) 0.0663(19) Uani 1 1 d .
O5 O 0.1162(3) 0.8631(3) 0.22226(7) 0.0605(18) Uani 1 1 d .
O6 O 0.1217(3) 0.7992(3) 0.18281(7) 0.0531(16) Uani 1 1 d .
O7 O 0.4265(3) 1.2559(3) 0.05693(7) 0.0617(18) Uani 1 1 d .
O8 O 0.3600(3) 1.2555(3) 0.01728(7) 0.0561(17) Uani 1 1 d .
O1W O 0.0789(2) 0.0145(2) 0.17619(6) 0.0255(11) Uani 1 1 d D
H1W H 0.0649 0.0419 0.1796 0.038 Uiso 1 1 d RD
H2W H 0.1234 0.0401 0.1748 0.038 Uiso 1 1 d RD
O2W O 0.2616(3) 0.6692(3) 0.24399(9) 0.0474(14) Uani 1 1 d D
H3W H 0.3030 0.7013 0.2431 0.071 Uiso 1 1 d RD
H4W H 0.2403 0.6862 0.2508 0.071 Uiso 1 1 d RD
O3W O 0.0629(3) 0.0765(3) 0.07586(8) 0.0501(15) Uani 1 1 d D
H5W H 0.0213 0.0627 0.0726 0.075 Uiso 1 1 d RD
H6W H 0.0803 0.1190 0.0777 0.075 Uiso 1 1 d RD
O4W O 0.3391(3) 0.7435(3) 0.33813(9) 0.0536(15) Uani 1 1 d D
H7W H 0.3079 0.7055 0.3431 0.080 Uiso 1 1 d RD
H8W H 0.3445 0.7356 0.3250 0.080 Uiso 1 1 d RD
O5W O 0.0000 0.0000 0.11520(15) 0.086(4) Uani 1 3 d SD
H9W H 0.0000 0.0000 0.1290 0.129 Uiso 1 3 d SRD
H10W H 0.0327 0.0363 0.1100 0.129 Uiso 0.33 1 d PRD
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 123.8(9) . .
O1 C2 C1 117.9(7) . .
C3 C2 C1 118.2(8) . .
C4 C3 C2 127.5(9) . .
C4 C3 H3 116.3 . .
C2 C3 H3 116.3 . .
O2 C4 C3 124.2(7) . .
O2 C4 C5 114.2(7) . .
C3 C4 C5 121.6(8) . .
C10 C5 C6 117.4(7) . .
C10 C5 C4 120.8(8) . .
C6 C5 C4 121.8(8) . .
C7 C6 C5 119.5(9) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 121.6(9) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C9 119.2(7) . .
C7 C8 N1 119.6(8) . .
C9 C8 N1 121.0(8) . .
C8 C9 C10 117.8(8) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
C5 C10 C9 124.1(8) . .
C5 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N2 C11 N1 112.3(8) . .
N2 C11 H11 123.9 . .
N1 C11 H11 123.9 . .
C13 C12 N1 133.1(8) . .
C13 C12 C17 121.6(8) . .
N1 C12 C17 105.3(9) . .
C14 C13 C12 115.8(8) . .
C14 C13 H13 122.1 . .
C12 C13 H13 122.1 . .
C13 C14 C15 123.4(10) . .
C13 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C16 C15 C14 121.5(9) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 116.2(8) . .
C15 C16 H16 121.9 . .
C17 C16 H16 121.9 . .
C12 C17 C16 121.3(10) . .
C12 C17 N2 109.4(7) . .
C16 C17 N2 129.1(8) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 C20 127.0(9) . .
O3 C19 C18 116.5(7) . .
C20 C19 C18 116.5(9) . .
C21 C20 C19 123.8(9) . .
C21 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
O4 C21 C20 126.0(8) . .
O4 C21 C22 115.5(8) . .
C20 C21 C22 118.4(9) . .
C23 C22 C27 118.2(7) . .
C23 C22 C21 121.7(9) . .
C27 C22 C21 119.9(9) . .
C22 C23 C24 121.2(10) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 118.9(10) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C26 C25 C24 121.6(8) . .
C26 C25 N3 120.0(9) . .
C24 C25 N3 118.3(8) . .
C25 C26 C27 119.2(9) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C26 C27 C22 120.6(9) . .
C26 C27 H27 119.7 . .
C22 C27 H27 119.7 . .
N4 C28 N3 113.8(8) . .
N4 C28 H28 123.1 . .
N3 C28 H28 123.1 . .
N4 C29 C34 109.4(6) . .
N4 C29 C30 129.5(7) . .
C34 C29 C30 121.0(8) . .
C31 C30 C29 116.1(8) . .
C31 C30 H30 122.0 . .
C29 C30 H30 122.0 . .
C30 C31 C32 123.2(9) . .
C30 C31 H31 118.4 . .
C32 C31 H31 118.4 . .
C33 C32 C31 120.6(10) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C34 C33 C32 115.9(8) . .
C34 C33 H33 122.1 . .
C32 C33 H33 122.1 . .
C29 C34 C33 122.9(8) . .
C29 C34 N3 105.6(8) . .
C33 C34 N3 131.2(8) . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O5 C36 C37 125.9(9) . .
O5 C36 C35 115.9(7) . .
C37 C36 C35 118.2(9) . .
C38 C37 C36 125.6(9) . .
C38 C37 H37 117.2 . .
C36 C37 H37 117.2 . .
O6 C38 C37 126.1(7) . .
O6 C38 C39 113.6(7) . .
C37 C38 C39 120.3(8) . .
C44 C39 C40 119.3(7) . .
C44 C39 C38 122.3(8) . .
C40 C39 C38 118.4(8) . .
C41 C40 C39 119.4(9) . .
C41 C40 H40 120.3 . .
C39 C40 H40 120.3 . .
C40 C41 C42 120.1(9) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C43 C42 C41 119.4(7) . .
C43 C42 N5 120.7(8) . 3_465
C41 C42 N5 119.9(8) . 3_465
C42 C43 C44 120.2(8) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C39 C44 C43 121.4(8) . .
C39 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
N6 C45 N5 115.2(8) . .
N6 C45 H45 122.4 . .
N5 C45 H45 122.4 . .
N6 C46 C51 110.5(7) . .
N6 C46 C47 129.8(8) . .
C51 C46 C47 119.5(9) . .
C48 C47 C46 117.1(8) . .
C48 C47 H47 121.5 . .
C46 C47 H47 121.5 . .
C47 C48 C49 123.7(8) . .
C47 C48 H48 118.2 . .
C49 C48 H48 118.2 . .
C50 C49 C48 118.0(10) . .
C50 C49 H49 121.0 . .
C48 C49 H49 121.0 . .
C51 C50 C49 119.1(8) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C50 C51 N5 134.7(8) . .
C50 C51 C46 122.1(8) . .
N5 C51 C46 103.2(8) . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O7 C53 C54 126.5(9) . .
O7 C53 C52 116.0(7) . .
C54 C53 C52 117.4(9) . .
C55 C54 C53 125.2(10) . .
C55 C54 H54 117.4 . .
C53 C54 H54 117.4 . .
O8 C55 C54 126.1(8) . .
O8 C55 C56 113.0(8) . .
C54 C55 C56 121.0(9) . .
C61 C56 C57 117.3(8) . .
C61 C56 C55 119.9(9) . .
C57 C56 C55 122.7(8) . .
C58 C57 C56 121.3(9) . .
C58 C57 H57 119.4 . .
C56 C57 H57 119.4 . .
C57 C58 C59 119.1(9) . .
C57 C58 H58 120.5 . .
C59 C58 H58 120.5 . .
C60 C59 C58 119.9(7) . .
C60 C59 N7 120.8(8) . 7_554
C58 C59 N7 118.9(8) . 7_554
C59 C60 C61 120.0(9) . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C56 C61 C60 121.5(9) . .
C56 C61 H61 119.3 . .
C60 C61 H61 119.3 . .
N8 C62 N7 115.9(9) . .
N8 C62 H62 122.0 . .
N7 C62 H62 122.0 . .
C64 C63 N8 129.3(8) . .
C64 C63 C68 120.2(9) . .
N8 C63 C68 110.5(7) . .
C65 C64 C63 117.0(8) . .
C65 C64 H64 121.5 . .
C63 C64 H64 121.5 . .
C64 C65 C66 119.2(8) . .
C64 C65 H65 120.4 . .
C66 C65 H65 120.4 . .
C67 C66 C65 123.7(10) . .
C67 C66 H66 118.1 . .
C65 C66 H66 118.1 . .
C68 C67 C66 115.6(9) . .
C68 C67 H67 122.2 . .
C66 C67 H67 122.2 . .
C67 C68 N7 131.5(8) . .
C67 C68 C63 124.2(8) . .
N7 C68 C63 104.2(8) . .
O4 Co1 O8 178.4(3) . .
O4 Co1 O7 89.3(3) . .
O8 Co1 O7 89.6(2) . .
O4 Co1 O3 89.1(3) . .
O8 Co1 O3 92.1(2) . .
O7 Co1 O3 178.3(2) . .
O4 Co1 N2 92.2(3) . 8_664
O8 Co1 N2 86.7(3) . 8_664
O7 Co1 N2 91.2(3) . 8_664
O3 Co1 N2 88.7(3) . 8_664
O4 Co1 N6 89.1(3) . .
O8 Co1 N6 92.0(3) . .
O7 Co1 N6 90.9(3) . .
O3 Co1 N6 89.3(3) . .
N2 Co1 N6 177.5(3) 8_664 .
O2 Co2 O1 88.5(2) . .
O2 Co2 O5 92.1(2) . .
O1 Co2 O5 179.2(3) . .
O2 Co2 O6 177.9(2) . .
O1 Co2 O6 89.8(2) . .
O5 Co2 O6 89.5(2) . .
O2 Co2 N8 87.0(2) . .
O1 Co2 N8 90.8(3) . .
O5 Co2 N8 88.7(3) . .
O6 Co2 N8 91.8(3) . .
O2 Co2 N4 92.5(2) . .
O1 Co2 N4 91.3(3) . .
O5 Co2 N4 89.2(3) . .
O6 Co2 N4 88.8(2) . .
N8 Co2 N4 177.8(3) . .
C11 N1 C12 107.8(6) . .
C11 N1 C8 123.6(7) . .
C12 N1 C8 128.3(8) . .
C11 N2 C17 105.2(7) . .
C11 N2 Co1 122.4(7) . 6_465
C17 N2 Co1 132.2(5) . 6_465
C28 N3 C34 105.8(6) . .
C28 N3 C25 125.4(7) . .
C34 N3 C25 128.7(8) . .
C28 N4 C29 105.4(7) . .
C28 N4 Co2 123.1(6) . .
C29 N4 Co2 130.3(5) . .
C45 N5 C51 106.5(6) . .
C45 N5 C42 126.8(7) . 2_675
C51 N5 C42 126.7(8) . 2_675
C45 N6 C46 104.4(7) . .
C45 N6 Co1 124.2(7) . .
C46 N6 Co1 129.5(5) . .
C62 N7 C68 105.9(7) . .
C62 N7 C59 124.8(8) . 4_445
C68 N7 C59 128.6(8) . 4_445
C62 N8 C63 103.3(7) . .
C62 N8 Co2 122.6(6) . .
C63 N8 Co2 133.6(5) . .
C2 O1 Co2 123.0(6) . .
C4 O2 Co2 121.7(5) . .
C19 O3 Co1 122.6(5) . .
C21 O4 Co1 121.2(6) . .
C36 O5 Co2 122.6(5) . .
C38 O6 Co2 120.2(5) . .
C53 O7 Co1 122.3(5) . .
C55 O8 Co1 120.1(6) . .
H1W O1W H2W 105.3 . .
H3W O2W H4W 105.8 . .
H5W O3W H6W 104.5 . .
H7W O4W H8W 105.2 . .
H9W O5W H10W 112.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.505(13) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O1 1.254(10) .
C2 C3 1.425(10) .
C3 C4 1.374(12) .
C3 H3 0.9500 .
C4 O2 1.284(10) .
C4 C5 1.487(9) .
C5 C10 1.361(11) .
C5 C6 1.421(12) .
C6 C7 1.382(10) .
C6 H6 0.9500 .
C7 C8 1.393(12) .
C7 H7 0.9500 .
C8 C9 1.394(12) .
C8 N1 1.417(8) .
C9 C10 1.398(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 N2 1.324(9) .
C11 N1 1.383(11) .
C11 H11 0.9500 .
C12 C13 1.379(13) .
C12 N1 1.396(11) .
C12 C17 1.402(11) .
C13 C14 1.350(11) .
C13 H13 0.9500 .
C14 C15 1.418(12) .
C14 H14 0.9500 .
C15 C16 1.335(14) .
C15 H15 0.9500 .
C16 C17 1.414(11) .
C16 H16 0.9500 .
C17 N2 1.433(12) .
C18 C19 1.536(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O3 1.266(10) .
C19 C20 1.417(10) .
C20 C21 1.410(13) .
C20 H20 0.9500 .
C21 O4 1.304(12) .
C21 C22 1.482(10) .
C22 C23 1.376(13) .
C22 C27 1.439(13) .
C23 C24 1.394(11) .
C23 H23 0.9500 .
C24 C25 1.402(14) .
C24 H24 0.9500 .
C25 C26 1.368(12) .
C25 N3 1.437(8) .
C26 C27 1.385(10) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 N4 1.305(9) .
C28 N3 1.342(11) .
C28 H28 0.9500 .
C29 N4 1.380(10) .
C29 C34 1.380(10) .
C29 C30 1.416(10) .
C30 C31 1.347(13) .
C30 H30 0.9500 .
C31 C32 1.416(12) .
C31 H31 0.9500 .
C32 C33 1.393(12) .
C32 H32 0.9500 .
C33 C34 1.388(13) .
C33 H33 0.9500 .
C34 N3 1.399(10) .
C35 C36 1.554(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 O5 1.263(10) .
C36 C37 1.404(9) .
C37 C38 1.394(12) .
C37 H37 0.9500 .
C38 O6 1.280(11) .
C38 C39 1.503(9) .
C39 C44 1.360(11) .
C39 C40 1.417(12) .
C40 C41 1.379(10) .
C40 H40 0.9500 .
C41 C42 1.406(13) .
C41 H41 0.9500 .
C42 C43 1.376(11) .
C42 N5 1.423(8) 3_465
C43 C44 1.383(9) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 N6 1.289(8) .
C45 N5 1.340(10) .
C45 H45 0.9500 .
C46 N6 1.370(11) .
C46 C51 1.419(11) .
C46 C47 1.431(10) .
C47 C48 1.371(13) .
C47 H47 0.9500 .
C48 C49 1.438(12) .
C48 H48 0.9500 .
C49 C50 1.401(11) .
C49 H49 0.9500 .
C50 C51 1.387(13) .
C50 H50 0.9500 .
C51 N5 1.395(10) .
C52 C53 1.532(13) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O7 1.256(11) .
C53 C54 1.428(10) .
C54 C55 1.372(13) .
C54 H54 0.9500 .
C55 O8 1.310(11) .
C55 C56 1.497(10) .
C56 C61 1.350(12) .
C56 C57 1.415(13) .
C57 C58 1.370(10) .
C57 H57 0.9500 .
C58 C59 1.400(12) .
C58 H58 0.9500 .
C59 C60 1.344(12) .
C59 N7 1.437(8) 7_554
C60 C61 1.407(10) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 N8 1.305(9) .
C62 N7 1.345(11) .
C62 H62 0.9500 .
C63 C64 1.400(10) .
C63 N8 1.401(11) .
C63 C68 1.409(11) .
C64 C65 1.395(13) .
C64 H64 0.9500 .
C65 C66 1.408(12) .
C65 H65 0.9500 .
C66 C67 1.386(12) .
C66 H66 0.9500 .
C67 C68 1.325(13) .
C67 H67 0.9500 .
C68 N7 1.406(11) .
Co1 O4 2.043(6) .
Co1 O8 2.049(5) .
Co1 O7 2.052(6) .
Co1 O3 2.055(6) .
Co1 N2 2.114(7) 8_664
Co1 N6 2.146(8) .
Co2 O2 2.041(5) .
Co2 O1 2.043(6) .
Co2 O5 2.049(6) .
Co2 O6 2.049(5) .
Co2 N8 2.132(7) .
Co2 N4 2.161(7) .
N2 Co1 2.114(7) 6_465
N5 C42 1.423(8) 2_675
N7 C59 1.437(8) 4_445
O1W H1W 0.8632 .
O1W H2W 0.8885 .
O2W H3W 0.8626 .
O2W H4W 0.8707 .
O3W H5W 0.8627 .
O3W H6W 0.8554 .
O4W H7W 0.8600 .
O4W H8W 0.8548 .
O5W H9W 0.8565 .
O5W H10W 0.8562 .
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 H1W O1W 0.86 2.13 2.886(7) 145.6 2
O2W H3W O2W 0.86 2.10 2.896(8) 152.4 3_565
O3W H5W O3W 0.86 2.05 2.802(9) 145.6 2
O4W H7W O4W 0.86 2.20 2.936(9) 143.5 2_665
O5W H10W O3W 0.86 2.27 2.927(9) 133.3 .
