#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317493.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_4317493
loop_
_publ_author_name
'Dongwhan Lee'
'Pei-Lin Hung'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Sterically Hindered Carboxylate Ligands Support Water-Bridged Dimetallic
 Centers That Model Features of Metallohydrolase Active Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              521
_journal_page_last               531
_journal_paper_doi               10.1021/ic0107431
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C118 H112 Cl4 Co2 N4 O10'
_chemical_formula_weight         2005.78
_chemical_name_common
'[Co2(m-OH2)2(m-O2CArTol)2(O2CArTol)2(N,N-Bn2en)2]'
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.592(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4243(18)
_cell_length_b                   19.591(2)
_cell_length_c                   17.863(2)
_cell_measurement_temperature    188(2)
_cell_volume                     5246.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      188(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32513
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.865307
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red_purple
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         12003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+1.1492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                8124
_reflns_number_total             12003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0107431_4.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5246.6(11)
_cod_database_code               4317493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.49872(2) 0.030704(15) 0.921232(17) 0.02203(9) Uani 1 1 d . . .
O1B O 0.60152(10) -0.03767(8) 0.93879(9) 0.0249(3) Uani 1 1 d . . .
O1A O 0.55828(11) 0.10904(8) 0.87905(9) 0.0269(4) Uani 1 1 d . . .
O1H O 0.56721(12) 0.06390(9) 1.04196(10) 0.0274(4) Uani 1 1 d . . .
O2A O 0.66817(12) 0.13696(9) 0.98048(10) 0.0361(4) Uani 1 1 d . . .
O2B O 0.60753(10) -0.08016(8) 1.05667(9) 0.0258(3) Uani 1 1 d . . .
N1N N 0.44768(14) -0.00406(12) 0.80904(12) 0.0280(4) Uani 1 1 d . . .
N2N N 0.35829(15) 0.03939(11) 0.65574(12) 0.0345(5) Uani 1 1 d . . .
C1N C 0.35042(17) -0.00895(14) 0.78096(14) 0.0352(6) Uani 1 1 d . . .
H1NB H 0.3223 0.0326 0.7962 0.042 Uiso 1 1 calc R . .
H1NC H 0.3284 -0.0487 0.8053 0.042 Uiso 1 1 calc R . .
C1A C 0.9283(2) -0.06958(15) 0.88468(19) 0.0531(8) Uani 1 1 d . . .
H1AA H 0.9916 -0.0595 0.9053 0.080 Uiso 1 1 calc R . .
H1AB H 0.9205 -0.0933 0.8353 0.080 Uiso 1 1 calc R . .
H1AC H 0.9066 -0.0986 0.9210 0.080 Uiso 1 1 calc R . .
C1B C 0.3235(2) -0.21782(18) 0.7397(2) 0.0632(9) Uani 1 1 d . . .
H1BA H 0.3223 -0.2085 0.6856 0.095 Uiso 1 1 calc R . .
H1BB H 0.2811 -0.1877 0.7566 0.095 Uiso 1 1 calc R . .
H1BC H 0.3069 -0.2655 0.7453 0.095 Uiso 1 1 calc R . .
C2N C 0.32325(18) -0.01674(14) 0.69394(14) 0.0365(6) Uani 1 1 d . . .
H2NA H 0.3462 -0.0606 0.6790 0.044 Uiso 1 1 calc R . .
H2NB H 0.2574 -0.0175 0.6769 0.044 Uiso 1 1 calc R . .
C2A C 0.87628(19) -0.00407(14) 0.87311(15) 0.0373(6) Uani 1 1 d . . .
C2B C 0.41649(19) -0.20510(13) 0.78851(16) 0.0399(6) Uani 1 1 d . . .
C3A C 0.91871(18) 0.05829(14) 0.88959(16) 0.0406(6) Uani 1 1 d . . .
H3AA H 0.9814 0.0594 0.9099 0.049 Uiso 1 1 calc R . .
C3B C 0.43557(18) -0.21451(13) 0.86773(16) 0.0377(6) Uani 1 1 d . . .
H3BA H 0.3894 -0.2282 0.8915 0.045 Uiso 1 1 calc R . .
C3N C 0.30358(19) 0.10058(15) 0.65078(17) 0.0440(7) Uani 1 1 d . . .
H3NA H 0.2900 0.1091 0.7015 0.053 Uiso 1 1 calc R . .
H3NB H 0.2464 0.0929 0.6128 0.053 Uiso 1 1 calc R . .
C4B C 0.52080(17) -0.20422(12) 0.91265(14) 0.0310(5) Uani 1 1 d . . .
H4BA H 0.5324 -0.2112 0.9667 0.037 Uiso 1 1 calc R . .
C4N C 0.34854(18) 0.16260(14) 0.62746(16) 0.0389(6) Uani 1 1 d . . .
C4A C 0.87184(18) 0.11881(14) 0.87713(16) 0.0373(6) Uani 1 1 d . . .
H4AA H 0.9028 0.1609 0.8884 0.045 Uiso 1 1 calc R . .
C5B C 0.58965(16) -0.18372(11) 0.87949(13) 0.0269(5) Uani 1 1 d . . .
C5A C 0.77934(17) 0.11905(12) 0.84810(14) 0.0300(5) Uani 1 1 d . . .
C5N C 0.3054(2) 0.20432(14) 0.56759(17) 0.0445(7) Uani 1 1 d . . .
H5NA H 0.2459 0.1940 0.5411 0.053 Uiso 1 1 calc R . .
C6A C 0.73675(18) 0.05647(13) 0.83252(15) 0.0343(6) Uani 1 1 d . . .
H6AA H 0.6739 0.0551 0.8131 0.041 Uiso 1 1 calc R . .
C6B C 0.57006(18) -0.17346(13) 0.80046(14) 0.0360(6) Uani 1 1 d . . .
H6BA H 0.6159 -0.1591 0.7766 0.043 Uiso 1 1 calc R . .
C6N C 0.3475(2) 0.26065(15) 0.54583(18) 0.0485(7) Uani 1 1 d . . .
H6NA H 0.3165 0.2889 0.5050 0.058 Uiso 1 1 calc R . .
C7A C 0.78449(19) -0.00409(13) 0.84490(15) 0.0364(6) Uani 1 1 d . . .
H7AA H 0.7538 -0.0463 0.8339 0.044 Uiso 1 1 calc R . .
C7B C 0.4847(2) -0.18383(15) 0.75592(15) 0.0432(7) Uani 1 1 d . . .
H7BA H 0.4729 -0.1762 0.7019 0.052 Uiso 1 1 calc R . .
C7N C 0.4336(2) 0.27596(15) 0.58275(19) 0.0516(8) Uani 1 1 d . . .
H7NA H 0.4629 0.3141 0.5669 0.062 Uiso 1 1 calc R . .
C8B C 0.68252(16) -0.17621(11) 0.92840(13) 0.0265(5) Uani 1 1 d . . .
C8A C 0.73046(16) 0.18481(12) 0.83438(14) 0.0295(5) Uani 1 1 d . . .
C8N C 0.4777(2) 0.23524(15) 0.64362(18) 0.0511(8) Uani 1 1 d . . .
H8NA H 0.5369 0.2461 0.6703 0.061 Uiso 1 1 calc R . .
C9A C 0.76103(18) 0.23628(13) 0.79271(15) 0.0366(6) Uani 1 1 d . . .
H9AA H 0.8112 0.2280 0.7718 0.044 Uiso 1 1 calc R . .
C9B C 0.74757(17) -0.22260(13) 0.91967(15) 0.0343(6) Uani 1 1 d . . .
H9BA H 0.7341 -0.2559 0.8799 0.041 Uiso 1 1 calc R . .
C9N C 0.4354(2) 0.17913(15) 0.66532(16) 0.0444(7) Uani 1 1 d . . .
H9NA H 0.4661 0.1514 0.7067 0.053 Uiso 1 1 calc R . .
C10A C 0.71918(19) 0.29887(13) 0.78171(16) 0.0394(6) Uani 1 1 d . . .
H10A H 0.7396 0.3329 0.7521 0.047 Uiso 1 1 calc R . .
C10N C 0.37101(19) 0.01873(14) 0.57980(14) 0.0393(6) Uani 1 1 d . . .
H10B H 0.3804 0.0600 0.5507 0.047 Uiso 1 1 calc R . .
H10C H 0.3161 -0.0041 0.5507 0.047 Uiso 1 1 calc R . .
C10B C 0.83164(18) -0.22076(13) 0.96821(16) 0.0391(6) Uani 1 1 d . . .
H10D H 0.8752 -0.2534 0.9626 0.047 Uiso 1 1 calc R . .
C11B C 0.85257(17) -0.17153(13) 1.02502(16) 0.0363(6) Uani 1 1 d . . .
H11A H 0.9103 -0.1709 1.0586 0.044 Uiso 1 1 calc R . .
C11N C 0.44857(19) -0.02853(14) 0.58525(14) 0.0383(6) Uani 1 1 d . . .
C11A C 0.64791(18) 0.31225(13) 0.81352(15) 0.0361(6) Uani 1 1 d . . .
H11B H 0.6210 0.3561 0.8071 0.043 Uiso 1 1 calc R . .
C12B C 0.79006(16) -0.12291(12) 1.03360(14) 0.0281(5) Uani 1 1 d . . .
C12A C 0.61452(16) 0.26244(12) 0.85502(13) 0.0288(5) Uani 1 1 d . . .
C12N C 0.4408(2) -0.08845(16) 0.54417(17) 0.0484(7) Uani 1 1 d . . .
H12A H 0.3844 -0.1013 0.5131 0.058 Uiso 1 1 calc R . .
C13A C 0.65572(15) 0.19855(12) 0.86457(13) 0.0269(5) Uani 1 1 d . . .
C13B C 0.70408(15) -0.12636(11) 0.98505(13) 0.0245(5) Uani 1 1 d . . .
C13N C 0.5140(2) -0.13058(18) 0.54722(19) 0.0586(9) Uani 1 1 d . . .
H13A H 0.5072 -0.1718 0.5183 0.070 Uiso 1 1 calc R . .
C14B C 0.63245(15) -0.07679(11) 0.99444(13) 0.0228(5) Uani 1 1 d . . .
C14A C 0.62509(15) 0.14395(12) 0.91255(13) 0.0258(5) Uani 1 1 d . . .
C14N C 0.5961(3) -0.11299(19) 0.59177(19) 0.0597(9) Uani 1 1 d . . .
H14A H 0.6462 -0.1417 0.5938 0.072 Uiso 1 1 calc R . .
C15B C 0.81589(15) -0.06617(12) 1.08976(14) 0.0284(5) Uani 1 1 d . . .
C15A C 0.53812(16) 0.28164(12) 0.88894(13) 0.0295(5) Uani 1 1 d . . .
C15N C 0.6049(2) -0.0532(2) 0.63359(19) 0.0596(9) Uani 1 1 d . . .
H15A H 0.6614 -0.0409 0.6651 0.072 Uiso 1 1 calc R . .
C16A C 0.54409(19) 0.33985(13) 0.93414(15) 0.0372(6) Uani 1 1 d . . .
H16A H 0.5988 0.3642 0.9476 0.045 Uiso 1 1 calc R . .
C16B C 0.85889(17) -0.07816(14) 1.16593(15) 0.0373(6) Uani 1 1 d . . .
H16B H 0.8715 -0.1237 1.1833 0.045 Uiso 1 1 calc R . .
C16N C 0.5320(2) -0.01092(17) 0.63000(16) 0.0477(7) Uani 1 1 d . . .
H16C H 0.5392 0.0305 0.6584 0.057 Uiso 1 1 calc R . .
C17B C 0.88374(18) -0.02450(15) 1.21695(16) 0.0426(7) Uani 1 1 d . . .
H17A H 0.9127 -0.0340 1.2690 0.051 Uiso 1 1 calc R . .
C17A C 0.4713(2) 0.36308(14) 0.95999(15) 0.0411(6) Uani 1 1 d . . .
H17B H 0.4770 0.4029 0.9912 0.049 Uiso 1 1 calc R . .
C18A C 0.39002(18) 0.32893(14) 0.94085(15) 0.0384(6) Uani 1 1 d . . .
C18B C 0.86724(17) 0.04266(14) 1.19380(16) 0.0393(6) Uani 1 1 d . . .
C19A C 0.38532(17) 0.26997(14) 0.89774(14) 0.0360(6) Uani 1 1 d . . .
H19A H 0.3311 0.2449 0.8856 0.043 Uiso 1 1 calc R . .
C19B C 0.82482(17) 0.05464(13) 1.11774(15) 0.0348(6) Uani 1 1 d . . .
H19B H 0.8126 0.1003 1.1005 0.042 Uiso 1 1 calc R . .
C20B C 0.79974(16) 0.00151(13) 1.06617(15) 0.0312(5) Uani 1 1 d . . .
H20A H 0.7712 0.0112 1.0141 0.037 Uiso 1 1 calc R . .
C20A C 0.45793(17) 0.24623(13) 0.87156(14) 0.0317(5) Uani 1 1 d . . .
H20B H 0.4526 0.2057 0.8417 0.038 Uiso 1 1 calc R . .
C21A C 0.3096(2) 0.35579(17) 0.96552(18) 0.0538(8) Uani 1 1 d . . .
H21A H 0.3256 0.3979 0.9953 0.081 Uiso 1 1 calc R . .
H21B H 0.2891 0.3216 0.9975 0.081 Uiso 1 1 calc R . .
H21C H 0.2619 0.3654 0.9199 0.081 Uiso 1 1 calc R . .
C21B C 0.8947(2) 0.10120(17) 1.24984(18) 0.0566(9) Uani 1 1 d . . .
H21D H 0.8775 0.1446 1.2232 0.085 Uiso 1 1 calc R . .
H21E H 0.9595 0.1003 1.2702 0.085 Uiso 1 1 calc R . .
H21F H 0.8649 0.0966 1.2924 0.085 Uiso 1 1 calc R . .
C1S C 0.6516(6) 0.5735(4) 0.8240(5) 0.0428(18) Uiso 0.40 1 d P A 1
Cl1S Cl 0.5578(2) 0.63684(14) 0.82973(17) 0.0540(8) Uiso 0.40 1 d P A 1
Cl2S Cl 0.6113(2) 0.50044(14) 0.86665(17) 0.0562(7) Uiso 0.40 1 d P A 1
Cl2T Cl 0.6482(2) 0.50415(15) 0.87932(18) 0.0909(9) Uiso 0.50 1 d P B 2
Cl1T Cl 0.57573(15) 0.64013(11) 0.82053(12) 0.0479(6) Uiso 0.50 1 d P B 2
C1T C 0.6155(5) 0.5635(4) 0.8038(4) 0.0519(17) Uiso 0.50 1 d P B 2
Cl1U Cl 0.7536(13) 0.5915(9) 0.8566(10) 0.139(6) Uiso 0.10 1 d P C 3
Cl2U Cl 0.5957(5) 0.5070(4) 0.8868(5) 0.0359(18) Uiso 0.10 1 d P C 3
C1U C 0.707(2) 0.5212(15) 0.8812(17) 0.045(7) Uiso 0.10 1 d P C 3
H2Y H 0.4676(19) 0.0199(14) 0.7789(16) 0.031(7) Uiso 1 1 d . . .
H1Y H 0.470(2) -0.0434(15) 0.8049(16) 0.042(9) Uiso 1 1 d . . .
H2 H 0.613(2) 0.0872(17) 1.0223(18) 0.063(10) Uiso 1 1 d . . .
H1 H 0.543(3) 0.0952(19) 1.057(2) 0.072(12) Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O2B Co1 O1A 99.74(6) 3_657 . ?
O1A Co1 O1B 98.66(6) . . ?
O2B Co1 N1N 101.76(8) 3_657 . ?
O1A Co1 N1N 89.53(8) . . ?
O1B Co1 N1N 92.14(8) . . ?
O2B Co1 O1H 83.94(6) 3_657 . ?
O1A Co1 O1H 89.19(6) . . ?
O1B Co1 O1H 82.56(6) . . ?
N1N Co1 O1H 174.30(8) . . ?
O2B Co1 O1H 84.06(6) 3_657 3_657 ?
O1A Co1 O1H 174.16(6) . 3_657 ?
O1B Co1 O1H 78.80(6) . 3_657 ?
N1N Co1 O1H 85.33(8) . 3_657 ?
O1H Co1 O1H 95.66(6) . 3_657 ?
C14B O1B Co1 131.13(14) . . ?
C14A O1A Co1 128.70(15) . . ?
Co1 O1H Co1 84.34(6) . 3_657 ?
Co1 O1H O2A 86.92(7) . . ?
C14B O2B Co1 125.21(14) . 3_657 ?
C1N N1N Co1 118.26(15) . . ?
C3N N2N C2N 112.0(2) . . ?
C3N N2N C10N 111.8(2) . . ?
C2N N2N C10N 111.5(2) . . ?
N1N C1N C2N 111.7(2) . . ?
N2N C2N C1N 111.0(2) . . ?
C3A C2A C7A 118.0(2) . . ?
C3A C2A C1A 121.0(3) . . ?
C7A C2A C1A 121.1(3) . . ?
C7B C2B C3B 118.0(3) . . ?
C7B C2B C1B 121.3(3) . . ?
C3B C2B C1B 120.7(3) . . ?
C4A C3A C2A 121.4(3) . . ?
C4B C3B C2B 121.1(2) . . ?
N2N C3N C4N 112.5(2) . . ?
C3B C4B C5B 120.7(2) . . ?
C5N C4N C9N 118.1(3) . . ?
C5N C4N C3N 121.4(3) . . ?
C9N C4N C3N 120.5(3) . . ?
C3A C4A C5A 120.9(2) . . ?
C6B C5B C4B 118.0(2) . . ?
C6B C5B C8B 121.9(2) . . ?
C4B C5B C8B 120.0(2) . . ?
C6A C5A C4A 117.7(2) . . ?
C6A C5A C8A 122.4(2) . . ?
C4A C5A C8A 119.9(2) . . ?
C6N C5N C4N 121.1(3) . . ?
C7A C6A C5A 121.0(2) . . ?
C7B C6B C5B 121.0(2) . . ?
C7N C6N C5N 120.4(3) . . ?
C6A C7A C2A 121.1(2) . . ?
C2B C7B C6B 121.2(2) . . ?
C6N C7N C8N 119.4(3) . . ?
C13B C8B C9B 119.1(2) . . ?
C13B C8B C5B 121.7(2) . . ?
C9B C8B C5B 119.1(2) . . ?
C9A C8A C13A 118.3(2) . . ?
C9A C8A C5A 119.5(2) . . ?
C13A C8A C5A 122.2(2) . . ?
C9N C8N C7N 120.0(3) . . ?
C10A C9A C8A 120.8(2) . . ?
C10B C9B C8B 120.6(2) . . ?
C8N C9N C4N 121.0(3) . . ?
C11A C10A C9A 120.2(2) . . ?
N2N C10N C11N 112.8(2) . . ?
C9B C10B C11B 120.1(2) . . ?
C10B C11B C12B 120.7(2) . . ?
C12N C11N C16N 118.1(3) . . ?
C12N C11N C10N 121.7(3) . . ?
C16N C11N C10N 120.1(3) . . ?
C10A C11A C12A 121.1(2) . . ?
C11B C12B C13B 118.5(2) . . ?
C11B C12B C15B 120.3(2) . . ?
C13B C12B C15B 121.1(2) . . ?
C11A C12A C13A 118.5(2) . . ?
C11A C12A C15A 117.7(2) . . ?
C13A C12A C15A 123.8(2) . . ?
C11N C12N C13N 121.2(3) . . ?
C12A C13A C8A 121.0(2) . . ?
C12A C13A C14A 120.6(2) . . ?
C8A C13A C14A 118.3(2) . . ?
C8B C13B C12B 120.9(2) . . ?
C8B C13B C14B 118.5(2) . . ?
C12B C13B C14B 120.6(2) . . ?
C14N C13N C12N 120.3(3) . . ?
O1B C14B O2B 126.3(2) . . ?
O1B C14B C13B 117.12(19) . . ?
O2B C14B C13B 116.57(19) . . ?
O2A C14A O1A 126.2(2) . . ?
O2A C14A C13A 117.6(2) . . ?
O1A C14A C13A 116.3(2) . . ?
C13N C14N C15N 119.2(3) . . ?
C16B C15B C20B 117.9(2) . . ?
C16B C15B C12B 121.7(2) . . ?
C20B C15B C12B 120.4(2) . . ?
C16A C15A C20A 118.3(2) . . ?
C16A C15A C12A 119.5(2) . . ?
C20A C15A C12A 122.0(2) . . ?
C14N C15N C16N 120.5(3) . . ?
C17A C16A C15A 121.0(3) . . ?
C17B C16B C15B 120.8(3) . . ?
C15N C16N C11N 120.7(3) . . ?
C18B C17B C16B 121.4(3) . . ?
C16A C17A C18A 120.9(3) . . ?
C19A C18A C17A 117.8(2) . . ?
C19A C18A C21A 121.1(3) . . ?
C17A C18A C21A 121.1(3) . . ?
C19B C18B C17B 117.8(2) . . ?
C19B C18B C21B 121.0(3) . . ?
C17B C18B C21B 121.2(3) . . ?
C18A C19A C20A 121.7(3) . . ?
C18B C19B C20B 121.4(3) . . ?
C19B C20B C15B 120.8(2) . . ?
C15A C20A C19A 120.2(2) . . ?
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 O2B 2.0209(15) 3_657 ?
Co1 O1A 2.0230(15) . ?
Co1 O1B 2.0429(15) . ?
Co1 N1N 2.088(2) . ?
Co1 O1H 2.2625(18) . ?
Co1 O1H 2.2837(17) 3_657 ?
O1B C14B 1.257(3) . ?
O1A C14A 1.264(3) . ?
O1H H1 0.79(4) . ?
O1H H2 0.98(4) . ?
O2A C14A 1.247(3) . ?
O2B C14B 1.260(3) . ?
O2B Co1 2.0209(15) 3_657 ?
N1N C1N 1.469(3) . ?
N2N C3N 1.457(3) . ?
N2N C2N 1.463(3) . ?
N2N C10N 1.472(3) . ?
C1N C2N 1.519(3) . ?
C1A C2A 1.502(4) . ?
C1B C2B 1.514(4) . ?
C2A C3A 1.385(4) . ?
C2A C7A 1.387(4) . ?
C2B C7B 1.382(4) . ?
C2B C3B 1.388(4) . ?
C3A C4A 1.379(4) . ?
C3B C4B 1.385(4) . ?
C3N C4N 1.505(4) . ?
C4B C5B 1.391(3) . ?
C4N C5N 1.386(4) . ?
C4N C9N 1.390(4) . ?
C4A C5A 1.399(4) . ?
C5B C6B 1.387(3) . ?
C5B C8B 1.500(3) . ?
C5A C6A 1.388(3) . ?
C5A C8A 1.484(3) . ?
C5N C6N 1.382(4) . ?
C6A C7A 1.387(4) . ?
C6B C7B 1.383(4) . ?
C6N C7N 1.370(5) . ?
C7N C8N 1.391(4) . ?
C8B C13B 1.389(3) . ?
C8B C9B 1.390(3) . ?
C8A C9A 1.399(3) . ?
C8A C13A 1.409(3) . ?
C8N C9N 1.379(4) . ?
C9A C10A 1.378(4) . ?
C9B C10B 1.381(4) . ?
C10A C11A 1.376(4) . ?
C10N C11N 1.498(4) . ?
C10B C11B 1.382(4) . ?
C11B C12B 1.389(3) . ?
C11N C12N 1.375(4) . ?
C11N C16N 1.390(4) . ?
C11A C12A 1.395(3) . ?
C12B C13B 1.405(3) . ?
C12B C15B 1.488(3) . ?
C12A C13A 1.396(3) . ?
C12A C15A 1.494(3) . ?
C12N C13N 1.389(5) . ?
C13A C14A 1.514(3) . ?
C13B C14B 1.510(3) . ?
C13N C14N 1.371(5) . ?
C14N C15N 1.379(5) . ?
C15B C16B 1.386(3) . ?
C15B C20B 1.396(3) . ?
C15A C16A 1.388(4) . ?
C15A C20A 1.388(3) . ?
C15N C16N 1.386(5) . ?
C16A C17A 1.387(4) . ?
C16B C17B 1.385(4) . ?
C17B C18B 1.385(4) . ?
C17A C18A 1.391(4) . ?
C18A C19A 1.381(4) . ?
C18A C21A 1.505(4) . ?
C18B C19B 1.383(4) . ?
C18B C21B 1.516(4) . ?
C19A C20A 1.391(3) . ?
C19B C20B 1.384(4) . ?
