#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:05:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179501 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339876.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_4339876
loop_
_publ_author_name
'Zou, Wen-Qiang'
'Wang, Ming-Sheng'
'Li, Yan'
'Wu, A-Qing'
'Zheng, Fa-Kun'
'Chen, Qi-Yong'
'Guo, Guo-Cong'
'Huang, Jin-Shun'
_publ_section_title
;
 Unprecedented (3,10)-connected 2-D metal-organic framework constructed
 from octanuclear cobalt(II) clusters and a new bifunctional ligand.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6852
_journal_page_last               6854
_journal_paper_doi               10.1021/ic700820d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[Co8(L1)6(OH)4(H2O)4]5H2O'
_chemical_formula_sum            'C96 H76 Co8 N18 O37'
_chemical_formula_weight         2545.19
_chemical_melting_point          ?
_chemical_name_common            '[Co8(L1)6(OH)4(H2O)4]5H2O'
_chemical_name_systematic        '[Co8(L1)6(OH)4(H2O)4]5H2O'
_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                 95.430(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.580(7)
_cell_length_b                   11.021(2)
_cell_length_c                   22.269(4)
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0103
_cell_volume                     9915(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp.,2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5 (Siemens, 1994)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku SATURN70'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37099
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0505
_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)+(0.0782P)²+31.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                9503
_reflns_number_total             11261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700820d.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9914(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339876
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
Co1 Co 0.0000 0.67754(5) 0.2500 0.01432(13) Uani 1 2 d S
Co2 Co -0.022962(10) 0.54463(3) 0.107947(17) 0.01465(11) Uani 1 1 d .
Co3 Co 0.0000 0.40235(5) 0.2500 0.01704(14) Uani 1 2 d S
Co4 Co 0.063819(11) 0.81164(3) 0.204863(17) 0.01619(11) Uani 1 1 d .
Co5 Co 0.080738(11) 0.68835(3) 0.344463(18) 0.01582(11) Uani 1 1 d .
O1W O 0.12392(6) 0.6262(2) 0.31066(12) 0.0324(6) Uani 1 1 d .
O2W O 0.01470(6) 0.6105(2) 0.05572(11) 0.0262(5) Uani 1 1 d .
O3W O 0.00517(6) 0.54075(17) 0.18776(9) 0.0164(4) Uani 1 1 d .
O4W O 0.05300(5) 0.68369(17) 0.26394(9) 0.0158(4) Uani 1 1 d .
O5W O 0.20287(15) 0.5513(6) 0.2526(3) 0.1096(18) Uani 1 1 d .
O6W O 0.17862(10) 0.5220(4) 0.3704(2) 0.0797(14) Uani 1 1 d .
O7W O 0.2308(6) 0.665(2) 0.3376(10) 0.219(9) Uiso 0.50 1 d P
O11 O 0.09818(6) 0.3385(2) -0.06819(10) 0.0220(5) Uani 1 1 d .
O12 O 0.05529(6) 0.43607(19) -0.03270(9) 0.0194(4) Uani 1 1 d .
O13 O 0.06689(6) 0.6688(2) 0.14366(10) 0.0218(5) Uani 1 1 d .
O14 O 0.11454(6) 0.7186(2) 0.19239(10) 0.0256(5) Uani 1 1 d .
O21 O -0.09434(6) -0.13395(18) 0.15459(10) 0.0215(5) Uani 1 1 d .
O22 O -0.06645(6) -0.04991(19) 0.23597(10) 0.0207(5) Uani 1 1 d .
O23 O -0.05351(6) 0.40823(19) 0.23875(10) 0.0215(5) Uani 1 1 d .
O24 O -0.06698(6) 0.49752(18) 0.14924(9) 0.0179(4) Uani 1 1 d .
O31 O 0.01353(6) 0.63426(18) -0.09011(10) 0.0201(5) Uani 1 1 d .
O32 O 0.00014(6) 0.72186(19) -0.18078(10) 0.0218(5) Uani 1 1 d .
O33 O -0.00809(5) 1.18424(17) -0.18760(9) 0.0160(4) Uani 1 1 d .
O34 O 0.03174(5) 1.26774(17) -0.12481(9) 0.0162(4) Uani 1 1 d .
N11 N 0.19626(8) 0.4569(3) 0.07753(17) 0.0388(8) Uani 1 1 d .
N12 N 0.21469(11) 0.4468(4) 0.1314(2) 0.0626(12) Uani 1 1 d .
N13 N 0.24513(10) 0.4220(5) 0.1185(3) 0.0728(15) Uani 1 1 d .
N21 N -0.15181(8) 0.2217(3) 0.04447(14) 0.0308(7) Uani 1 1 d .
N22 N -0.17638(9) 0.2999(3) 0.05521(17) 0.0418(8) Uani 1 1 d .
N23 N -0.19790(9) 0.2985(4) 0.00825(18) 0.0470(9) Uani 1 1 d .
N31 N 0.05825(7) 0.9809(2) 0.04164(11) 0.0186(5) Uani 1 1 d .
N32 N 0.05470(7) 0.8945(2) 0.08258(11) 0.0189(5) Uani 1 1 d .
N33 N 0.07186(7) 0.9299(2) 0.13280(11) 0.0184(5) Uani 1 1 d .
C100 C 0.10778(8) 0.4506(3) 0.02168(14) 0.0212(6) Uani 1 1 d .
C101 C 0.09441(8) 0.5188(3) 0.06582(14) 0.0214(6) Uani 1 1 d .
H10A H 0.0716 0.5287 0.0641 0.026 Uiso 1 1 calc R
C102 C 0.11431(9) 0.5723(3) 0.11219(14) 0.0220(6) Uani 1 1 d .
C103 C 0.14831(9) 0.5527(3) 0.11733(16) 0.0290(8) Uani 1 1 d .
H10C H 0.1620 0.5865 0.1489 0.035 Uiso 1 1 calc R
C104 C 0.16134(9) 0.4808(3) 0.07370(18) 0.0306(8) Uani 1 1 d .
C105 C 0.14165(9) 0.4323(3) 0.02548(16) 0.0262(7) Uani 1 1 d .
H10B H 0.1511 0.3879 -0.0040 0.031 Uiso 1 1 calc R
C106 C 0.08529(8) 0.4035(3) -0.03065(13) 0.0186(6) Uani 1 1 d .
C107 C 0.09816(9) 0.6575(3) 0.15299(14) 0.0219(7) Uani 1 1 d .
C109 C 0.21515(10) 0.4387(4) 0.0314(2) 0.0450(11) Uani 1 1 d .
H10D H 0.2083 0.4410 -0.0096 0.054 Uiso 1 1 calc R
C110 C 0.24624(11) 0.4164(4) 0.0576(3) 0.0554(14) Uani 1 1 d .
C111 C 0.27665(12) 0.3946(4) 0.0266(4) 0.0673(18) Uani 1 1 d .
C112 C 0.30630(12) 0.3660(5) 0.0623(4) 0.090(3) Uani 1 1 d .
H11A H 0.3066 0.3617 0.1040 0.108 Uiso 1 1 calc R
C113 C 0.33513(14) 0.3442(5) 0.0342(5) 0.101(3) Uani 1 1 d .
H11B H 0.3550 0.3265 0.0568 0.122 Uiso 1 1 calc R
C114 C 0.33326(16) 0.3499(6) -0.0296(6) 0.111(4) Uani 1 1 d .
H11D H 0.3522 0.3342 -0.0488 0.134 Uiso 1 1 calc R
C115 C 0.30439(15) 0.3777(6) -0.0642(5) 0.100(3) Uani 1 1 d .
H11E H 0.3039 0.3822 -0.1060 0.120 Uiso 1 1 calc R
C116 C 0.27558(15) 0.3993(5) -0.0352(4) 0.077(2) Uani 1 1 d .
H11C H 0.2557 0.4168 -0.0580 0.092 Uiso 1 1 calc R
C200 C -0.08506(8) 0.2973(3) 0.16212(14) 0.0186(6) Uani 1 1 d .
C201 C -0.07734(8) 0.1829(3) 0.18700(13) 0.0171(6) Uani 1 1 d .
H20A H -0.0624 0.1760 0.2211 0.021 Uiso 1 1 calc R
C202 C -0.09217(8) 0.0796(3) 0.16055(14) 0.0187(6) Uani 1 1 d .
C203 C -0.11598(9) 0.0902(3) 0.11175(15) 0.0240(7) Uani 1 1 d .
H20B H -0.1260 0.0214 0.0941 0.029 Uiso 1 1 calc R
C204 C -0.12461(9) 0.2053(3) 0.08970(16) 0.0267(7) Uani 1 1 d .
C205 C -0.10869(9) 0.3084(3) 0.11308(15) 0.0240(7) Uani 1 1 d .
H20C H -0.1137 0.3841 0.0962 0.029 Uiso 1 1 calc R
C206 C -0.06745(8) 0.4089(3) 0.18630(14) 0.0173(6) Uani 1 1 d .
C207 C -0.08343(8) -0.0443(3) 0.18618(13) 0.0172(6) Uani 1 1 d .
C209 C -0.15824(11) 0.1718(4) -0.01050(18) 0.0368(9) Uani 1 1 d .
H20D H -0.1455 0.1147 -0.0287 0.044 Uiso 1 1 calc R
C210 C -0.18731(11) 0.2222(4) -0.03405(19) 0.0372(9) Uani 1 1 d .
C211 C -0.20668(12) 0.2081(4) -0.0932(2) 0.0465(11) Uani 1 1 d .
C212 C -0.19275(16) 0.1596(5) -0.1417(2) 0.0649(15) Uani 1 1 d .
H21A H -0.1709 0.1329 -0.1368 0.078 Uiso 1 1 calc R
C213 C -0.21053(19) 0.1495(7) -0.1980(3) 0.082(2) Uani 1 1 d .
H21E H -0.2006 0.1177 -0.2306 0.099 Uiso 1 1 calc R
C214 C -0.2432(2) 0.1875(7) -0.2049(3) 0.088(2) Uani 1 1 d .
H21C H -0.2557 0.1781 -0.2418 0.105 Uiso 1 1 calc R
C215 C -0.25728(16) 0.2395(8) -0.1569(3) 0.091(2) Uani 1 1 d .
H21D H -0.2789 0.2685 -0.1620 0.109 Uiso 1 1 calc R
C216 C -0.23898(13) 0.2483(6) -0.1008(3) 0.0676(16) Uani 1 1 d .
H21B H -0.2486 0.2815 -0.0683 0.081 Uiso 1 1 calc R
C300 C 0.01827(7) 1.0652(2) -0.10771(12) 0.0139(5) Uani 1 1 d .
C301 C 0.00833(8) 0.9532(2) -0.13165(13) 0.0151(6) Uani 1 1 d .
H30D H -0.0032 0.9480 -0.1697 0.018 Uiso 1 1 calc R
C302 C 0.01595(8) 0.8485(3) -0.09777(13) 0.0158(6) Uani 1 1 d .
C303 C 0.03251(8) 0.8565(3) -0.04044(13) 0.0165(6) Uani 1 1 d .
H30B H 0.0376 0.7868 -0.0179 0.020 Uiso 1 1 calc R
C304 C 0.04147(8) 0.9703(3) -0.01705(13) 0.0153(6) Uani 1 1 d .
C305 C 0.03470(8) 1.0743(3) -0.05035(13) 0.0166(6) Uani 1 1 d .
H30A H 0.0411 1.1497 -0.0345 0.020 Uiso 1 1 calc R
C306 C 0.01316(8) 1.1801(2) -0.14275(13) 0.0149(6) Uani 1 1 d .
C307 C 0.00880(8) 0.7240(3) -0.12546(13) 0.0170(6) Uani 1 1 d .
C309 C 0.07763(9) 1.0729(3) 0.06557(14) 0.0234(7) Uani 1 1 d .
H30C H 0.0835 1.1433 0.0462 0.028 Uiso 1 1 calc R
C310 C 0.08656(8) 1.0401(3) 0.12383(14) 0.0214(6) Uani 1 1 d .
C311 C 0.10897(9) 1.1044(3) 0.16920(15) 0.0241(7) Uani 1 1 d .
C312 C 0.13194(9) 1.0411(4) 0.20729(16) 0.0301(8) Uani 1 1 d .
H31A H 0.1326 0.9568 0.2060 0.036 Uiso 1 1 calc R
C313 C 0.15398(10) 1.1042(4) 0.24743(19) 0.0400(9) Uani 1 1 d .
H31C H 0.1691 1.0618 0.2735 0.048 Uiso 1 1 calc R
C314 C 0.15351(11) 1.2293(4) 0.24882(19) 0.0436(10) Uani 1 1 d .
H31E H 0.1687 1.2709 0.2752 0.052 Uiso 1 1 calc R
C315 C 0.13060(11) 1.2930(4) 0.21121(19) 0.0416(10) Uani 1 1 d .
H31D H 0.1303 1.3773 0.2125 0.050 Uiso 1 1 calc R
C317 C 0.10815(11) 1.2313(3) 0.17158(17) 0.0339(8) Uani 1 1 d .
H31B H 0.0926 1.2740 0.1466 0.041 Uiso 1 1 calc R
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
O3W Co1 O3W 86.62(11) . 2
O3W Co1 O33 176.86(8) . 6_576
O3W Co1 O33 93.03(8) 2 6_576
O3W Co1 O33 93.03(8) . 5_575
O3W Co1 O33 176.86(8) 2 5_575
O33 Co1 O33 87.49(11) 6_576 5_575
O3W Co1 O4W 95.15(8) . 2
O3W Co1 O4W 87.49(8) 2 2
O33 Co1 O4W 81.72(8) 6_576 2
O33 Co1 O4W 95.64(8) 5_575 2
O3W Co1 O4W 87.49(8) . .
O3W Co1 O4W 95.15(8) 2 .
O33 Co1 O4W 95.64(8) 6_576 .
O33 Co1 O4W 81.72(8) 5_575 .
O4W Co1 O4W 176.38(11) 2 .
O3W Co2 O12 172.46(9) . 5_565
O3W Co2 O31 92.85(8) . 5_565
O12 Co2 O31 93.35(9) 5_565 5_565
O3W Co2 O2W 96.46(9) . .
O12 Co2 O2W 87.41(9) 5_565 .
O31 Co2 O2W 93.72(9) 5_565 .
O3W Co2 O34 87.46(8) . 5_575
O12 Co2 O34 86.47(8) 5_565 5_575
O31 Co2 O34 178.36(9) 5_565 5_575
O2W Co2 O34 84.64(9) . 5_575
O3W Co2 O24 92.39(9) . .
O12 Co2 O24 83.14(9) 5_565 .
O31 Co2 O24 91.64(9) 5_565 .
O2W Co2 O24 169.40(9) . .
O34 Co2 O24 89.97(8) 5_575 .
O32 Co3 O32 96.76(12) 6_566 5_565
O32 Co3 O3W 88.97(8) 6_566 2
O32 Co3 O3W 171.79(9) 5_565 2
O32 Co3 O3W 171.79(9) 6_566 .
O32 Co3 O3W 88.97(8) 5_565 .
O3W Co3 O3W 85.96(11) 2 .
O32 Co3 O23 90.09(9) 6_566 2
O32 Co3 O23 92.19(9) 5_565 2
O3W Co3 O23 93.67(8) 2 2
O3W Co3 O23 83.81(8) . 2
O32 Co3 O23 92.19(9) 6_566 .
O32 Co3 O23 90.08(9) 5_565 .
O3W Co3 O23 83.81(8) 2 .
O3W Co3 O23 93.67(8) . .
O23 Co3 O23 176.57(12) 2 .
O4W Co4 O22 96.03(9) . 2_565
O4W Co4 O13 85.89(9) . .
O22 Co4 O13 173.55(10) 2_565 .
O4W Co4 N33 171.69(9) . .
O22 Co4 N33 91.55(9) 2_565 .
O13 Co4 N33 86.95(9) . .
O4W Co4 O33 81.25(8) . 5_575
O22 Co4 O33 94.96(9) 2_565 5_575
O13 Co4 O33 91.41(8) . 5_575
N33 Co4 O33 94.71(9) . 5_575
O4W Co4 O14 91.11(9) . .
O22 Co4 O14 114.67(9) 2_565 .
O13 Co4 O14 59.06(9) . .
N33 Co4 O14 88.83(10) . .
O33 Co4 O14 150.07(8) 5_575 .
O4W Co5 O11 163.70(9) . 6_566
O4W Co5 O21 99.27(8) . 2_565
O11 Co5 O21 93.49(9) 6_566 2_565
O4W Co5 O1W 95.03(10) . .
O11 Co5 O1W 93.98(10) 6_566 .
O21 Co5 O1W 94.78(10) 2_565 .
O4W Co5 O24 84.74(8) . 2
O11 Co5 O24 82.30(8) 6_566 2
O21 Co5 O24 175.72(9) 2_565 2
O1W Co5 O24 86.31(10) . 2
O4W Co5 O34 80.75(8) . 6_576
O11 Co5 O34 88.72(9) 6_566 6_576
O21 Co5 O34 92.12(9) 2_565 6_576
O1W Co5 O34 172.42(10) . 6_576
O24 Co5 O34 87.03(8) 2 6_576
Co2 O3W Co1 119.25(10) . .
Co2 O3W Co3 121.10(10) . .
Co1 O3W Co3 93.71(8) . .
Co4 O4W Co5 115.15(10) . .
Co4 O4W Co1 101.90(9) . .
Co5 O4W Co1 126.49(10) . .
C106 O11 Co5 126.4(2) . 6_565
C106 O12 Co2 126.9(2) . 5_565
C107 O13 Co4 94.99(19) . .
C107 O14 Co4 84.5(2) . .
C207 O21 Co5 131.6(2) . 2_545
C207 O22 Co4 127.52(19) . 2_545
C206 O23 Co3 118.0(2) . .
C206 O24 Co2 121.6(2) . .
C206 O24 Co5 132.4(2) . 2
Co2 O24 Co5 91.30(8) . 2
C307 O31 Co2 130.5(2) . 5_565
C307 O32 Co3 137.0(2) . 5_565
C306 O33 Co1 114.34(18) . 5_575
C306 O33 Co4 137.4(2) . 5_575
Co1 O33 Co4 95.12(8) 5_575 5_575
C306 O34 Co2 133.6(2) . 5_575
C306 O34 Co5 126.43(19) . 6_575
Co2 O34 Co5 90.71(8) 5_575 6_575
C109 N11 N12 110.8(4) . .
C109 N11 C104 127.5(4) . .
N12 N11 C104 121.7(4) . .
N13 N12 N11 105.8(5) . .
N12 N13 C110 110.2(4) . .
C209 N21 N22 109.8(3) . .
C209 N21 C204 131.1(3) . .
N22 N21 C204 119.1(3) . .
N23 N22 N21 107.5(3) . .
N22 N23 C210 109.4(3) . .
N32 N31 C309 111.1(2) . .
N32 N31 C304 119.7(2) . .
C309 N31 C304 129.1(3) . .
N33 N32 N31 106.6(2) . .
N32 N33 C310 109.8(2) . .
N32 N33 Co4 110.71(19) . .
C310 N33 Co4 138.9(2) . .
C105 C100 C101 119.2(3) . .
C105 C100 C106 121.6(3) . .
C101 C100 C106 119.1(3) . .
C102 C101 C100 121.4(3) . .
C102 C101 H10A 119.3 . .
C100 C101 H10A 119.3 . .
C101 C102 C103 120.1(3) . .
C101 C102 C107 117.5(3) . .
C103 C102 C107 122.3(3) . .
C102 C103 C104 118.0(3) . .
C102 C103 H10C 121.0 . .
C104 C103 H10C 121.0 . .
C105 C104 C103 122.0(3) . .
C105 C104 N11 118.0(3) . .
C103 C104 N11 120.0(3) . .
C104 C105 C100 119.2(3) . .
C104 C105 H10B 120.4 . .
C100 C105 H10B 120.4 . .
O11 C106 O12 126.8(3) . .
O11 C106 C100 117.0(3) . .
O12 C106 C100 116.2(3) . .
O14 C107 O13 121.3(3) . .
O14 C107 C102 122.0(3) . .
O13 C107 C102 116.6(3) . .
N11 C109 C110 105.7(5) . .
N11 C109 H10D 127.2 . .
C110 C109 H10D 127.2 . .
C109 C110 N13 107.5(5) . .
C109 C110 C111 127.3(6) . .
N13 C110 C111 125.1(5) . .
C116 C111 C112 121.0(6) . .
C116 C111 C110 120.6(5) . .
C112 C111 C110 118.4(7) . .
C113 C112 C111 119.4(9) . .
C113 C112 H11A 120.3 . .
C111 C112 H11A 120.3 . .
C112 C113 C114 118.2(8) . .
C112 C113 H11B 120.9 . .
C114 C113 H11B 120.9 . .
C115 C114 C113 122.3(8) . .
C115 C114 H11D 118.9 . .
C113 C114 H11D 118.9 . .
C114 C115 C116 118.8(9) . .
C114 C115 H11E 120.6 . .
C116 C115 H11E 120.6 . .
C111 C116 C115 120.3(7) . .
C111 C116 H11C 119.9 . .
C115 C116 H11C 119.9 . .
C205 C200 C201 120.1(3) . .
C205 C200 C206 118.8(3) . .
C201 C200 C206 121.1(3) . .
C202 C201 C200 119.8(3) . .
C202 C201 H20A 120.1 . .
C200 C201 H20A 120.1 . .
C203 C202 C201 120.2(3) . .
C203 C202 C207 119.6(3) . .
C201 C202 C207 120.2(3) . .
C202 C203 C204 119.0(3) . .
C202 C203 H20B 120.5 . .
C204 C203 H20B 120.5 . .
C205 C204 C203 121.5(3) . .
C205 C204 N21 117.5(3) . .
C203 C204 N21 120.9(3) . .
C204 C205 C200 119.1(3) . .
C204 C205 H20C 120.4 . .
C200 C205 H20C 120.4 . .
O23 C206 O24 125.1(3) . .
O23 C206 C200 119.4(3) . .
O24 C206 C200 115.5(3) . .
O22 C207 O21 125.9(3) . .
O22 C207 C202 118.1(3) . .
O21 C207 C202 116.0(3) . .
N21 C209 C210 105.6(4) . .
N21 C209 H20D 127.2 . .
C210 C209 H20D 127.2 . .
C209 C210 N23 107.7(4) . .
C209 C210 C211 132.0(4) . .
N23 C210 C211 120.4(4) . .
C212 C211 C216 119.1(5) . .
C212 C211 C210 121.2(5) . .
C216 C211 C210 119.7(5) . .
C211 C212 C213 121.5(6) . .
C211 C212 H21A 119.2 . .
C213 C212 H21A 119.2 . .
C214 C213 C212 119.0(7) . .
C214 C213 H21E 120.5 . .
C212 C213 H21E 120.5 . .
C215 C214 C213 120.1(6) . .
C215 C214 H21C 120.0 . .
C213 C214 H21C 120.0 . .
C214 C215 C216 119.8(6) . .
C214 C215 H21D 120.1 . .
C216 C215 H21D 120.1 . .
C211 C216 C215 120.4(6) . .
C211 C216 H21B 119.8 . .
C215 C216 H21B 119.8 . .
C305 C300 C301 120.9(3) . .
C305 C300 C306 116.9(2) . .
C301 C300 C306 122.2(3) . .
C300 C301 C302 119.0(3) . .
C300 C301 H30D 120.5 . .
C302 C301 H30D 120.5 . .
C303 C302 C301 120.5(3) . .
C303 C302 C307 119.2(3) . .
C301 C302 C307 120.1(3) . .
C302 C303 C304 119.2(3) . .
C302 C303 H30B 120.4 . .
C304 C303 H30B 120.4 . .
C305 C304 C303 121.1(3) . .
C305 C304 N31 118.7(3) . .
C303 C304 N31 120.3(3) . .
C304 C305 C300 119.3(3) . .
C304 C305 H30A 120.4 . .
C300 C305 H30A 120.4 . .
O33 C306 O34 124.4(3) . .
O33 C306 C300 119.9(2) . .
O34 C306 C300 115.7(3) . .
O32 C307 O31 127.6(3) . .
O32 C307 C302 116.2(2) . .
O31 C307 C302 116.1(3) . .
N31 C309 C310 105.5(3) . .
N31 C309 H30C 127.3 . .
C310 C309 H30C 127.3 . .
C309 C310 N33 107.0(3) . .
C309 C310 C311 128.0(3) . .
N33 C310 C311 124.9(3) . .
C312 C311 C317 119.7(3) . .
C312 C311 C310 120.8(3) . .
C317 C311 C310 119.4(3) . .
C311 C312 C313 119.8(4) . .
C311 C312 H31A 120.1 . .
C313 C312 H31A 120.1 . .
C314 C313 C312 120.3(4) . .
C314 C313 H31C 119.8 . .
C312 C313 H31C 119.8 . .
C313 C314 C315 120.3(4) . .
C313 C314 H31E 119.9 . .
C315 C314 H31E 119.9 . .
C314 C315 C317 120.0(4) . .
C314 C315 H31D 120.0 . .
C317 C315 H31D 120.0 . .
C315 C317 C311 119.9(4) . .
C315 C317 H31B 120.1 . .
C311 C317 H31B 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3W 2.072(2) .
Co1 O3W 2.072(2) 2
Co1 O33 2.109(2) 6_576
Co1 O33 2.109(2) 5_575
Co1 O4W 2.145(2) 2
Co1 O4W 2.145(2) .
Co2 O3W 2.020(2) .
Co2 O12 2.039(2) 5_565
Co2 O31 2.054(2) 5_565
Co2 O2W 2.134(2) .
Co2 O34 2.138(2) 5_575
Co2 O24 2.149(2) .
Co3 O32 2.061(2) 6_566
Co3 O32 2.061(2) 5_565
Co3 O3W 2.085(2) 2
Co3 O3W 2.085(2) .
Co3 O23 2.163(2) 2
Co3 O23 2.163(2) .
Co4 O4W 2.005(2) .
Co4 O22 2.012(2) 2_565
Co4 O13 2.094(2) .
Co4 N33 2.117(3) .
Co4 O33 2.258(2) 5_575
Co4 O14 2.340(3) .
Co5 O4W 2.026(2) .
Co5 O11 2.028(2) 6_566
Co5 O21 2.034(2) 2_565
Co5 O1W 2.087(3) .
Co5 O24 2.184(2) 2
Co5 O34 2.217(2) 6_576
O11 C106 1.252(4) .
O11 Co5 2.028(2) 6_565
O12 C106 1.266(4) .
O12 Co2 2.039(2) 5_565
O13 C107 1.272(4) .
O14 C107 1.247(4) .
O21 C207 1.269(4) .
O21 Co5 2.034(2) 2_545
O22 C207 1.250(4) .
O22 Co4 2.012(2) 2_545
O23 C206 1.249(4) .
O24 C206 1.280(4) .
O24 Co5 2.184(2) 2
O31 C307 1.267(4) .
O31 Co2 2.054(2) 5_565
O32 C307 1.249(4) .
O32 Co3 2.061(2) 5_565
O33 C306 1.257(4) .
O33 Co1 2.109(2) 5_575
O33 Co4 2.258(2) 5_575
O34 C306 1.267(3) .
O34 Co2 2.138(2) 5_575
O34 Co5 2.217(2) 6_575
N11 C109 1.353(6) .
N11 N12 1.357(6) .
N11 C104 1.436(5) .
N12 N13 1.323(6) .
N13 C110 1.363(8) .
N21 C209 1.345(5) .
N21 N22 1.357(5) .
N21 C204 1.434(5) .
N22 N23 1.298(5) .
N23 C210 1.363(6) .
N31 N32 1.336(3) .
N31 C309 1.361(4) .
N31 C304 1.420(4) .
N32 N33 1.319(4) .
N33 C310 1.376(4) .
C100 C105 1.384(5) .
C100 C101 1.388(4) .
C100 C106 1.503(4) .
C101 C102 1.381(4) .
C101 H10A 0.9300 .
C102 C103 1.390(5) .
C102 C107 1.500(4) .
C103 C104 1.396(5) .
C103 H10C 0.9300 .
C104 C105 1.384(5) .
C105 H10B 0.9300 .
C109 C110 1.361(6) .
C109 H10D 0.9300 .
C110 C111 1.489(8) .
C111 C116 1.375(10) .
C111 C112 1.413(8) .
C112 C113 1.399(10) .
C112 H11A 0.9300 .
C113 C114 1.417(13) .
C113 H11B 0.9300 .
C114 C115 1.375(12) .
C114 H11D 0.9300 .
C115 C116 1.408(9) .
C115 H11E 0.9300 .
C116 H11C 0.9300 .
C200 C205 1.389(4) .
C200 C201 1.401(4) .
C200 C206 1.496(4) .
C201 C202 1.393(4) .
C201 H20A 0.9300 .
C202 C203 1.389(4) .
C202 C207 1.509(4) .
C203 C204 1.393(4) .
C203 H20B 0.9300 .
C204 C205 1.384(4) .
C205 H20C 0.9300 .
C209 C210 1.363(6) .
C209 H20D 0.9300 .
C210 C211 1.477(6) .
C211 C212 1.374(7) .
C211 C216 1.379(7) .
C212 C213 1.390(8) .
C212 H21A 0.9300 .
C213 C214 1.386(10) .
C213 H21E 0.9300 .
C214 C215 1.383(10) .
C214 H21C 0.9300 .
C215 C216 1.394(8) .
C215 H21D 0.9300 .
C216 H21B 0.9300 .
C300 C305 1.388(4) .
C300 C301 1.389(4) .
C300 C306 1.491(4) .
C301 C302 1.398(4) .
C301 H30D 0.9300 .
C302 C303 1.388(4) .
C302 C307 1.521(4) .
C303 C304 1.393(4) .
C303 H30B 0.9300 .
C304 C305 1.379(4) .
C305 H30A 0.9300 .
C309 C310 1.362(4) .
C309 H30C 0.9300 .
C310 C311 1.475(4) .
C311 C312 1.387(5) .
C311 C317 1.400(5) .
C312 C313 1.390(5) .
C312 H31A 0.9300 .
C313 C314 1.379(6) .
C313 H31C 0.9300 .
C314 C315 1.383(7) .
C314 H31E 0.9300 .
C315 C317 1.385(5) .
C315 H31D 0.9300 .
C317 H31B 0.9300 .
