#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502215.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_4502215
loop_
_publ_author_name
'Wang, Guan-Hua'
'Lei, Yong-Qian'
'Wang, Ning'
'He, Ren-Ling'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
'Xu, Jing-Wei'
_publ_section_title
;
 Construction of Metal−Organic Frameworks with Tetranuclear Metal
 Clusters: Hydrothermal Synthesis, Structure, and Magnetic Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              534
_journal_paper_doi               10.1021/cg900694k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C20 H28.8 Co4 O24.4'
_chemical_formula_weight         895.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.633(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4987(15)
_cell_length_b                   19.160(2)
_cell_length_c                   13.6336(17)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.17
_cell_volume                     3034.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16781
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0456
_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)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                4177
_reflns_number_total             5961
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg900694k_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3035.0(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C20 H28.80 Co4 O24.40'
_cod_database_code               4502215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.47219(5) -0.08408(3) 0.27355(4) 0.01292(15) Uani 1 1 d . . .
Co2 Co 0.21089(5) -0.06173(3) 0.31764(4) 0.01309(15) Uani 1 1 d . . .
Co3 Co 0.29518(5) 0.03530(3) 0.17769(4) 0.01275(15) Uani 1 1 d . . .
Co4 Co 0.03018(5) 0.05253(3) 0.20478(5) 0.01327(15) Uani 1 1 d . . .
O1 O 0.5766(2) -0.00215(15) 0.2739(2) 0.0195(7) Uani 1 1 d . . .
O2 O 0.4481(2) 0.07961(16) 0.1859(2) 0.0192(7) Uani 1 1 d . . .
O3 O 0.9574(2) 0.10501(15) 0.3120(2) 0.0158(7) Uani 1 1 d . . .
O4 O 1.1843(2) 0.03465(17) 0.5320(2) 0.0249(8) Uani 1 1 d . . .
O5 O 1.1479(2) 0.03472(15) 0.3586(2) 0.0156(7) Uani 1 1 d . . .
O6 O 0.7749(2) 0.34195(16) 0.2436(2) 0.0212(7) Uani 1 1 d . . .
O7 O 0.5873(2) 0.32140(16) 0.2038(3) 0.0262(8) Uani 1 1 d . . .
O8 O 0.2841(2) 0.12970(15) 0.2516(2) 0.0177(7) Uani 1 1 d . . .
O9 O 0.0942(2) 0.14899(15) 0.1920(2) 0.0171(7) Uani 1 1 d . . .
O10 O 0.4621(2) 0.36649(15) 0.3429(2) 0.0158(7) Uani 1 1 d . . .
O11 O 0.6496(2) 0.43902(15) 0.3763(2) 0.0143(7) Uani 1 1 d . . .
O12 O 0.6762(3) 0.46220(19) 0.5432(2) 0.0307(9) Uani 1 1 d . . .
O13 O 0.0748(2) 0.46856(16) 0.2961(3) 0.0228(8) Uani 1 1 d . . .
O14 O -0.0520(2) 0.39402(16) 0.1880(2) 0.0184(7) Uani 1 1 d . . .
O15 O 0.3648(2) -0.02254(15) 0.3193(2) 0.0141(7) Uani 1 1 d . . .
H15A H 0.4055 0.0046 0.3736 0.017 Uiso 1 1 d R . .
O16 O 0.1438(2) -0.00958(15) 0.1707(2) 0.0138(7) Uani 1 1 d . . .
H16A H 0.1035 -0.0350 0.1087 0.017 Uiso 1 1 d R . .
C1 C 0.5487(3) 0.0579(2) 0.2344(3) 0.0144(10) Uani 1 1 d . . .
C2 C 0.6449(3) 0.1079(2) 0.2478(3) 0.0122(9) Uani 1 1 d . . .
C3 C 0.7579(3) 0.0834(2) 0.2782(3) 0.0138(9) Uani 1 1 d . . .
H3 H 0.7741 0.0364 0.2934 0.017 Uiso 1 1 calc R . .
C4 C 0.8446(3) 0.1294(2) 0.2854(3) 0.0136(10) Uani 1 1 d . . .
C5 C 0.8242(4) 0.1998(2) 0.2659(3) 0.0164(10) Uani 1 1 d . . .
H5 H 0.8840 0.2298 0.2696 0.020 Uiso 1 1 calc R . .
C6 C 0.7128(3) 0.2254(2) 0.2406(3) 0.0154(10) Uani 1 1 d . . .
C7 C 0.6232(4) 0.1788(2) 0.2308(3) 0.0184(10) Uani 1 1 d . . .
H7 H 0.5485 0.1954 0.2128 0.022 Uiso 1 1 calc R . .
C8 C 1.0155(4) 0.0905(3) 0.4215(4) 0.0290(13) Uani 1 1 d . . .
H8A H 0.9654 0.0638 0.4473 0.035 Uiso 1 1 calc R . .
H8B H 1.0341 0.1340 0.4606 0.035 Uiso 1 1 calc R . .
C9 C 1.1250(4) 0.0498(2) 0.4394(3) 0.0164(10) Uani 1 1 d . . .
C10 C 0.6895(4) 0.3022(2) 0.2274(3) 0.0168(10) Uani 1 1 d . . .
C11 C 0.1971(4) 0.1686(2) 0.2317(3) 0.0134(10) Uani 1 1 d . . .
C12 C 0.2185(3) 0.2454(2) 0.2541(3) 0.0148(10) Uani 1 1 d . . .
C13 C 0.3312(3) 0.2716(2) 0.2918(3) 0.0133(10) Uani 1 1 d . . .
H13 H 0.3932 0.2417 0.3030 0.016 Uiso 1 1 calc R . .
C14 C 0.3492(3) 0.3422(2) 0.3123(3) 0.0136(10) Uani 1 1 d . . .
C15 C 0.2584(3) 0.3876(2) 0.2983(3) 0.0150(10) Uani 1 1 d . . .
H15 H 0.2720 0.4348 0.3139 0.018 Uiso 1 1 calc R . .
C16 C 0.1461(3) 0.3613(2) 0.2603(3) 0.0143(10) Uani 1 1 d . . .
C17 C 0.1270(4) 0.2909(2) 0.2380(3) 0.0173(10) Uani 1 1 d . . .
H17 H 0.0520 0.2738 0.2118 0.021 Uiso 1 1 calc R . .
C18 C 0.5088(4) 0.4003(3) 0.4432(3) 0.0252(12) Uani 1 1 d . . .
H18A H 0.5224 0.3660 0.4989 0.030 Uiso 1 1 calc R . .
H18B H 0.4540 0.4342 0.4494 0.030 Uiso 1 1 calc R . .
C19 C 0.6210(4) 0.4367(2) 0.4559(3) 0.0181(10) Uani 1 1 d . . .
C20 C 0.0490(3) 0.4113(2) 0.2464(3) 0.0154(10) Uani 1 1 d . . .
O1W O 0.6162(2) -0.11679(17) 0.4061(2) 0.0258(8) Uani 1 1 d . . .
H1A H 0.6711 -0.0918 0.4120 0.031 Uiso 1 1 d R . .
H1B H 0.6449 -0.1551 0.4105 0.031 Uiso 1 1 d R . .
O2W O 0.2856(2) -0.08601(17) 0.4816(2) 0.0242(8) Uani 1 1 d . . .
H2A H 0.3628 -0.0871 0.5078 0.029 Uiso 1 1 d R . .
H2B H 0.2629 -0.0508 0.5137 0.029 Uiso 1 1 d R . .
O3W O 0.2144(3) 0.08191(18) 0.0269(2) 0.0332(9) Uani 1 1 d . . .
H3A H 0.2156 0.0641 -0.0334 0.040 Uiso 1 1 d R . .
H3B H 0.1523 0.1093 0.0132 0.040 Uiso 1 1 d R . .
O4W O -0.0973(2) 0.07158(17) 0.0602(2) 0.0273(8) Uani 1 1 d . . .
H4A H -0.1707 0.0580 0.0466 0.033 Uiso 1 1 d R . .
H4B H -0.0975 0.1194 0.0600 0.033 Uiso 1 1 d R . .
O5W O 0.4798(3) 0.10259(19) 0.4375(2) 0.0366(10) Uani 1 1 d . . .
H5A H 0.4271 0.1136 0.3836 0.044 Uiso 1 1 d R . .
H5B H 0.4512 0.1080 0.4815 0.044 Uiso 1 1 d R . .
O7W O -0.1370(4) 0.2925(2) 0.0246(3) 0.0790(16) Uani 1 1 d . . .
H7A H -0.1028 0.3034 0.0856 0.095 Uiso 1 1 d R . .
H7B H -0.1405 0.2500 0.0299 0.095 Uiso 1 1 d R . .
O8W O 0.6670(4) -0.2603(3) 0.4469(3) 0.0815(16) Uani 1 1 d . . .
H8C H 0.7371 -0.2563 0.4784 0.098 Uiso 1 1 d R . .
O6W' O 0.9063(10) 0.3143(7) 0.4481(10) 0.035(3) Uani 0.40 1 d P A 1
O6W O 0.9650(7) 0.3292(5) 0.4490(7) 0.045(2) Uani 0.60 1 d P B 2
O9W O 1.1227(8) 0.2958(5) 0.4685(8) 0.053(3) Uani 0.40 1 d P . .
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'
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
O7 Co1 O1 163.47(12) 2_645 .
O7 Co1 O15 98.60(12) 2_645 .
O1 Co1 O15 92.69(12) . .
O7 Co1 O11 99.31(12) 2_645 2_645
O1 Co1 O11 94.24(12) . 2_645
O15 Co1 O11 81.55(11) . 2_645
O7 Co1 O1W 81.36(12) 2_645 .
O1 Co1 O1W 83.35(12) . .
O15 Co1 O1W 110.86(12) . .
O11 Co1 O1W 167.41(12) 2_645 .
O7 Co1 O10 88.93(12) 2_645 2_645
O1 Co1 O10 85.74(11) . 2_645
O15 Co1 O10 155.26(11) . 2_645
O11 Co1 O10 73.97(10) 2_645 2_645
O1W Co1 O10 93.50(11) . 2_645
O15 Co2 O6 96.41(11) . 2_645
O15 Co2 O16 83.13(10) . .
O6 Co2 O16 95.90(12) 2_645 .
O15 Co2 O2W 91.26(11) . .
O6 Co2 O2W 99.17(12) 2_645 .
O16 Co2 O2W 164.42(12) . .
O15 Co2 O14 177.59(12) . 2_545
O6 Co2 O14 81.23(12) 2_645 2_545
O16 Co2 O14 96.61(11) . 2_545
O2W Co2 O14 89.58(11) . 2_545
O15 Co2 O5 96.50(11) . 1_455
O6 Co2 O5 164.75(11) 2_645 1_455
O16 Co2 O5 77.64(11) . 1_455
O2W Co2 O5 88.63(11) . 1_455
O14 Co2 O5 85.77(11) 2_545 1_455
O16 Co3 O2 179.39(12) . .
O16 Co3 O8 99.26(11) . .
O2 Co3 O8 80.92(12) . .
O16 Co3 O15 83.35(10) . .
O2 Co3 O15 96.05(11) . .
O8 Co3 O15 95.22(11) . .
O16 Co3 O3W 91.74(12) . .
O2 Co3 O3W 88.84(12) . .
O8 Co3 O3W 90.59(13) . .
O15 Co3 O3W 172.92(12) . .
O16 Co3 O11 91.76(11) . 2_645
O2 Co3 O11 87.97(11) . 2_645
O8 Co3 O11 166.31(10) . 2_645
O15 Co3 O11 77.93(11) . 2_645
O3W Co3 O11 97.20(12) . 2_645
O16 Co4 O9 100.43(11) . .
O16 Co4 O4W 104.13(12) . .
O9 Co4 O4W 86.97(12) . .
O16 Co4 O13 92.20(12) . 2_545
O9 Co4 O13 165.17(11) . 2_545
O4W Co4 O13 82.39(12) . 2_545
O16 Co4 O5 80.89(11) . 1_455
O9 Co4 O5 94.59(11) . 1_455
O4W Co4 O5 174.41(12) . 1_455
O13 Co4 O5 95.07(12) 2_545 1_455
O16 Co4 O3 154.58(11) . 1_455
O9 Co4 O3 85.15(11) . 1_455
O4W Co4 O3 100.90(12) . 1_455
O13 Co4 O3 86.74(12) 2_545 1_455
O5 Co4 O3 73.92(11) 1_455 1_455
C1 O1 Co1 128.6(3) . .
C1 O2 Co3 128.5(3) . .
C4 O3 C8 114.3(3) . .
C4 O3 Co4 126.7(2) . 1_655
C8 O3 Co4 115.2(2) . 1_655
C9 O5 Co4 122.0(3) . 1_655
C9 O5 Co2 129.7(3) . 1_655
Co4 O5 Co2 93.94(11) 1_655 1_655
C10 O6 Co2 131.6(3) . 2_655
C10 O7 Co1 128.4(3) . 2_655
C11 O8 Co3 127.5(3) . .
C11 O9 Co4 127.2(3) . .
C14 O10 C18 116.6(3) . .
C14 O10 Co1 121.4(2) . 2_655
C18 O10 Co1 111.0(2) . 2_655
C19 O11 Co1 119.7(3) . 2_655
C19 O11 Co3 122.9(3) . 2_655
Co1 O11 Co3 93.22(11) 2_655 2_655
C20 O13 Co4 129.3(3) . 2
C20 O14 Co2 128.2(3) . 2
Co1 O15 Co2 120.10(14) . .
Co1 O15 Co3 96.82(11) . .
Co2 O15 Co3 96.49(11) . .
Co1 O15 H15A 110.5 . .
Co2 O15 H15A 117.7 . .
Co3 O15 H15A 111.6 . .
Co4 O16 Co3 117.05(14) . .
Co4 O16 Co2 97.27(12) . .
Co3 O16 Co2 96.76(11) . .
Co4 O16 H16A 108.6 . .
Co3 O16 H16A 115.9 . .
Co2 O16 H16A 120.0 . .
O2 C1 O1 126.2(4) . .
O2 C1 C2 117.2(4) . .
O1 C1 C2 116.6(4) . .
C7 C2 C3 119.5(4) . .
C7 C2 C1 120.5(4) . .
C3 C2 C1 120.0(4) . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 121.9(4) . .
C3 C4 O3 119.8(4) . .
C5 C4 O3 118.2(4) . .
C4 C5 C6 119.2(4) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C7 119.4(4) . .
C5 C6 C10 120.5(4) . .
C7 C6 C10 120.1(4) . .
C2 C7 C6 120.6(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O3 C8 C9 110.5(4) . .
O3 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
O3 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
O4 C9 O5 126.0(4) . .
O4 C9 C8 116.8(4) . .
O5 C9 C8 117.2(4) . .
O7 C10 O6 125.7(4) . .
O7 C10 C6 117.1(4) . .
O6 C10 C6 117.2(4) . .
O9 C11 O8 125.5(4) . .
O9 C11 C12 117.1(4) . .
O8 C11 C12 117.3(4) . .
C17 C12 C13 119.4(4) . .
C17 C12 C11 120.4(4) . .
C13 C12 C11 120.2(4) . .
C14 C13 C12 119.4(4) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 121.5(4) . .
C15 C14 O10 121.2(4) . .
C13 C14 O10 117.2(4) . .
C14 C15 C16 118.9(4) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 120.0(4) . .
C17 C16 C20 121.9(4) . .
C15 C16 C20 118.1(4) . .
C16 C17 C12 120.7(4) . .
C16 C17 H17 119.6 . .
C12 C17 H17 119.6 . .
O10 C18 C19 110.6(4) . .
O10 C18 H18A 109.5 . .
C19 C18 H18A 109.5 . .
O10 C18 H18B 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
O12 C19 O11 125.4(4) . .
O12 C19 C18 117.2(4) . .
O11 C19 C18 117.5(4) . .
O14 C20 O13 124.2(4) . .
O14 C20 C16 119.0(4) . .
O13 C20 C16 116.8(4) . .
Co1 O1W H1A 109.2 . .
Co1 O1W H1B 123.0 . .
H1A O1W H1B 101.2 . .
Co2 O2W H2A 114.5 . .
Co2 O2W H2B 104.5 . .
H2A O2W H2B 107.9 . .
Co3 O3W H3A 124.4 . .
Co3 O3W H3B 120.9 . .
H3A O3W H3B 109.7 . .
Co4 O4W H4A 120.9 . .
Co4 O4W H4B 100.4 . .
H4A O4W H4B 106.5 . .
H5A O5W H5B 101.7 . .
H7A O7W H7B 101.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.024(3) 2_645
Co1 O1 2.041(3) .
Co1 O15 2.049(3) .
Co1 O11 2.096(3) 2_645
Co1 O1W 2.122(3) .
Co1 O10 2.248(3) 2_645
Co2 O15 2.057(3) .
Co2 O6 2.060(3) 2_645
Co2 O16 2.115(3) .
Co2 O2W 2.132(3) .
Co2 O14 2.134(3) 2_545
Co2 O5 2.161(3) 1_455
Co3 O16 2.048(3) .
Co3 O2 2.056(3) .
Co3 O8 2.100(3) .
Co3 O15 2.115(3) .
Co3 O3W 2.124(3) .
Co3 O11 2.190(3) 2_645
Co4 O16 2.034(3) .
Co4 O9 2.047(3) .
Co4 O4W 2.060(3) .
Co4 O13 2.073(3) 2_545
Co4 O5 2.099(3) 1_455
Co4 O3 2.226(3) 1_455
O1 C1 1.264(5) .
O2 C1 1.256(5) .
O3 C4 1.401(5) .
O3 C8 1.427(5) .
O3 Co4 2.226(3) 1_655
O4 C9 1.240(5) .
O5 C9 1.270(5) .
O5 Co4 2.099(3) 1_655
O5 Co2 2.161(3) 1_655
O6 C10 1.263(5) .
O6 Co2 2.060(3) 2_655
O7 C10 1.251(5) .
O7 Co1 2.024(3) 2_655
O8 C11 1.263(5) .
O9 C11 1.255(5) .
O10 C14 1.396(5) .
O10 C18 1.429(5) .
O10 Co1 2.248(3) 2_655
O11 C19 1.263(5) .
O11 Co1 2.096(3) 2_655
O11 Co3 2.190(3) 2_655
O12 C19 1.235(5) .
O13 C20 1.266(5) .
O13 Co4 2.073(3) 2
O14 C20 1.265(5) .
O14 Co2 2.134(3) 2
O15 H15A 0.8945 .
O16 H16A 0.9447 .
C1 C2 1.495(6) .
C2 C7 1.386(6) .
C2 C3 1.398(6) .
C3 C4 1.372(6) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C5 C6 1.393(6) .
C5 H5 0.9300 .
C6 C7 1.399(6) .
C6 C10 1.498(6) .
C7 H7 0.9300 .
C8 C9 1.514(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C11 C12 1.507(6) .
C12 C17 1.389(6) .
C12 C13 1.402(5) .
C13 C14 1.384(6) .
C13 H13 0.9300 .
C14 C15 1.385(6) .
C15 C16 1.399(6) .
C15 H15 0.9300 .
C16 C17 1.385(6) .
C16 C20 1.502(6) .
C17 H17 0.9300 .
C18 C19 1.517(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O1W H1A 0.8161 .
O1W H1B 0.8096 .
O2W H2A 0.8973 .
O2W H2B 0.9049 .
O3W H3A 0.8954 .
O3W H3B 0.8983 .
O4W H4A 0.9048 .
O4W H4B 0.9153 .
O5W H5A 0.8128 .
O5W H5B 0.8105 .
O7W H7A 0.8097 .
O7W H7B 0.8206 .
O8W H8C 0.8246 .
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
O15 H15A O5W 0.89 2.13 2.950(4) 151 .
O16 H16A O4W 0.94 2.38 3.211(4) 146 3
O1W H1A O4 0.82 2.01 2.802(4) 164 3_756
O1W H1B O8W 0.81 2.07 2.831(6) 157 .
O2W H2A O5W 0.90 1.85 2.744(4) 172 3_656
O2W H2B O4 0.90 1.97 2.839(4) 160 1_455
O3W H3A O12 0.90 2.41 3.001(5) 124 2_645
O3W H3A O13 0.90 2.42 3.137(4) 137 4_565
O3W H3B O6W 0.90 2.47 3.363(9) 170 4_465
O3W H3B O9W 0.90 1.91 2.602(10) 132 4_465
O4W H4A O12 0.90 1.94 2.829(4) 169 4_465
O4W H4B O6W 0.92 2.18 2.718(10) 117 4_465
O4W H4B O6W' 0.92 2.00 2.678(14) 129 4_465
O5W H5A O8 0.81 2.04 2.847(4) 172 .
O5W H5B O1W 0.81 2.01 2.820(5) 177 3_656
O7W H7A O14 0.81 2.17 2.850(5) 142 .
O7W H7B O6W 0.82 2.52 3.016(10) 120 4_465
O7W H7B O6W' 0.82 1.89 2.447(14) 124 4_465
O8W H8C O9W 0.82 1.80 2.543(11) 149 3_756
