#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342535.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_4342535
loop_
_publ_author_name
'Kumar, Girijesh'
'Kumar, Gulshan'
'Gupta, Rajeev'
_publ_section_title
;
 Manganese- and cobalt-based coordination networks as promising
 heterogeneous catalysts for olefin epoxidation reactions.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2603
_journal_page_last               2615
_journal_paper_doi               10.1021/ic502772k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C84 H44 Co7 N12 O36, 28(O)'
_chemical_formula_sum            'C84 H44 Co7 N12 O64'
_chemical_formula_weight         2657.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.424(5)
_cell_angle_beta                 91.619(5)
_cell_angle_gamma                117.293(5)
_cell_formula_units_Z            1
_cell_length_a                   15.797(5)
_cell_length_b                   16.814(5)
_cell_length_c                   16.923(5)
_cell_measurement_reflns_used    10818
_cell_measurement_temperature    298(2)
_cell_volume                     3541.1(19)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'X-calibur S oxford'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1333
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0859
_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)+(0.1276P)²+1.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                8531
_reflns_number_total             12251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502772k_si_004.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4342532--4342535.cif.'
_cod_original_cell_volume        3541.0(19)
_cod_database_code               4342535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.7652(5) 0.3327(5) 1.1999(4) 0.0486(17) Uani 1 1 d .
C2 C 0.7266(5) 0.2403(5) 1.1112(4) 0.0469(16) Uani 1 1 d .
C3 C 0.6288(4) 0.1868(5) 1.0648(4) 0.0515(18) Uani 1 1 d .
H3 H 0.5855 0.2063 1.0897 0.062 Uiso 1 1 calc R
C4 C 0.5949(5) 0.1045(5) 0.9819(4) 0.0538(18) Uani 1 1 d .
H4 H 0.5288 0.0687 0.9513 0.065 Uiso 1 1 calc R
C5 C 0.6596(4) 0.0748(4) 0.9437(4) 0.0388(14) Uani 1 1 d .
C6 C 0.7559(5) 0.1258(5) 0.9915(4) 0.0503(17) Uani 1 1 d .
H6 H 0.7987 0.1046 0.9678 0.060 Uiso 1 1 calc R
C7 C 0.7903(5) 0.2094(5) 1.0755(4) 0.0504(17) Uani 1 1 d .
H7 H 0.8558 0.2441 1.1072 0.060 Uiso 1 1 calc R
C8 C 0.5941(5) -0.0951(5) 0.8303(4) 0.0440(15) Uani 1 1 d .
C9 C 0.5634(5) -0.1582(4) 0.7309(4) 0.0436(15) Uani 1 1 d .
C10 C 0.5193(7) -0.2617(5) 0.6825(5) 0.075(3) Uani 1 1 d .
H10 H 0.5019 -0.3017 0.7114 0.090 Uiso 1 1 calc R
C11 C 0.5015(7) -0.3052(6) 0.5910(5) 0.085(3) Uani 1 1 d .
H11 H 0.4726 -0.3748 0.5578 0.102 Uiso 1 1 calc R
C12 C 0.5273(6) -0.2438(5) 0.5478(5) 0.065(2) Uani 1 1 d .
H12 H 0.5159 -0.2717 0.4861 0.079 Uiso 1 1 calc R
C13 C 0.5700(4) -0.1417(4) 0.6001(4) 0.0384(14) Uani 1 1 d .
C14 C 0.6088(5) -0.0609(5) 0.5701(4) 0.0400(14) Uani 1 1 d .
C15 C 0.6832(4) 0.1188(4) 0.6263(4) 0.0373(14) Uani 1 1 d .
C16 C 0.7823(5) 0.1823(5) 0.6476(4) 0.0461(15) Uani 1 1 d .
H16 H 0.8253 0.1629 0.6603 0.055 Uiso 1 1 calc R
C17 C 0.8195(5) 0.2774(5) 0.6506(4) 0.0474(16) Uani 1 1 d .
H17 H 0.8873 0.3209 0.6658 0.057 Uiso 1 1 calc R
C18 C 0.7572(5) 0.3066(5) 0.6313(4) 0.0423(15) Uani 1 1 d .
C19 C 0.6551(5) 0.2358(5) 0.6027(5) 0.0530(17) Uani 1 1 d .
H19 H 0.6114 0.2524 0.5857 0.064 Uiso 1 1 calc R
C20 C 0.6193(5) 0.1438(5) 0.5998(4) 0.0463(16) Uani 1 1 d .
H20 H 0.5518 0.0976 0.5799 0.056 Uiso 1 1 calc R
C21 C 0.7951(5) -0.5907(5) 0.6405(4) 0.0439(15) Uani 1 1 d .
C22 C 1.1351(4) -0.2758(4) 0.5680(4) 0.0375(14) Uani 1 1 d .
C23 C 0.2371(4) -0.1879(4) 0.6176(4) 0.0349(13) Uani 1 1 d .
C24 C 0.2902(5) -0.1874(5) 0.6849(4) 0.0513(17) Uani 1 1 d .
H24 H 0.2624 -0.2410 0.6984 0.062 Uiso 1 1 calc R
C25 C 0.3845(5) -0.1068(5) 0.7317(4) 0.0503(17) Uani 1 1 d .
H25 H 0.4184 -0.1056 0.7784 0.060 Uiso 1 1 calc R
C26 C 0.4293(4) -0.0285(4) 0.7109(4) 0.0353(13) Uani 1 1 d .
C27 C 0.3770(4) -0.0297(5) 0.6422(4) 0.0426(15) Uani 1 1 d .
H27 H 0.4061 0.0224 0.6268 0.051 Uiso 1 1 calc R
C28 C 0.2801(4) -0.1099(4) 0.5966(4) 0.0408(15) Uani 1 1 d .
H28 H 0.2447 -0.1101 0.5516 0.049 Uiso 1 1 calc R
C29 C 0.5466(5) 0.1439(5) 0.8012(4) 0.0497(17) Uani 1 1 d .
C30 C 0.6541(4) 0.2195(4) 0.8437(4) 0.0439(16) Uani 1 1 d .
C31 C 0.6999(5) 0.3225(5) 0.8967(6) 0.072(3) Uani 1 1 d .
H31 H 0.6633 0.3542 0.9104 0.087 Uiso 1 1 calc R
C32 C 0.7993(6) 0.3764(5) 0.9284(6) 0.078(3) Uani 1 1 d .
H32 H 0.8305 0.4458 0.9637 0.094 Uiso 1 1 calc R
C33 C 0.8557(5) 0.3319(5) 0.9101(5) 0.066(2) Uani 1 1 d .
H33 H 0.9238 0.3697 0.9327 0.080 Uiso 1 1 calc R
C34 C 0.8063(5) 0.2275(5) 0.8562(4) 0.0467(16) Uani 1 1 d .
C35 C 0.8498(4) 0.1613(5) 0.8256(4) 0.0483(17) Uani 1 1 d .
C36 C 0.8067(4) -0.0091(4) 0.7412(4) 0.0405(15) Uani 1 1 d .
C37 C 0.8212(5) -0.0382(5) 0.6565(4) 0.0501(17) Uani 1 1 d .
H37 H 0.8179 -0.0061 0.6237 0.060 Uiso 1 1 calc R
C38 C 0.8410(5) -0.1169(5) 0.6206(4) 0.0534(18) Uani 1 1 d .
H38 H 0.8533 -0.1348 0.5646 0.064 Uiso 1 1 calc R
C39 C 0.8427(5) -0.1679(5) 0.6657(4) 0.0457(16) Uani 1 1 d .
C40 C 0.8282(6) -0.1374(6) 0.7516(5) 0.063(2) Uani 1 1 d .
H40 H 0.8292 -0.1711 0.7836 0.075 Uiso 1 1 calc R
C41 C 0.8126(6) -0.0578(5) 0.7888(4) 0.0561(19) Uani 1 1 d .
H41 H 0.8059 -0.0363 0.8468 0.067 Uiso 1 1 calc R
C42 C 0.8597(5) -0.2544(5) 0.6245(4) 0.0443(15) Uani 1 1 d .
N1 N 0.6278(4) 0.0008(3) 0.8531(3) 0.0375(11) Uani 1 1 d .
N2 N 0.5851(3) -0.1025(3) 0.6886(3) 0.0337(11) Uani 1 1 d .
N3 N 0.6453(3) 0.0294(3) 0.6379(3) 0.0350(11) Uani 1 1 d .
N4 N 0.7816(3) 0.0660(4) 0.7762(3) 0.0384(12) Uani 1 1 d .
N5 N 0.7091(3) 0.1761(3) 0.8250(3) 0.0346(11) Uani 1 1 d .
N6 N 0.5290(3) 0.0525(3) 0.7569(3) 0.0355(11) Uani 1 1 d .
O1 O 0.5848(4) -0.1344(4) 0.8821(3) 0.0589(12) Uani 1 1 d .
O2 O 0.6043(4) -0.0833(3) 0.4902(3) 0.0557(12) Uani 1 1 d .
O1W O 0.8508(5) -0.3663(5) 0.7956(4) 0.100(2) Uani 1 1 d .
O3 O 0.4852(3) 0.1735(4) 0.8121(4) 0.0800(19) Uani 1 1 d .
O2W O 1.0329(4) -0.2956(4) 0.7330(3) 0.0713(15) Uani 1 1 d .
O4 O 0.9391(4) 0.1973(4) 0.8444(4) 0.089(2) Uani 1 1 d .
O3W O 0.7737(3) -0.4813(4) 0.3974(3) 0.0652(15) Uani 1 1 d .
O5 O 0.7138(4) 0.3705(5) 1.2263(3) 0.089(2) Uani 1 1 d .
O4W O 0.9371(4) -0.3032(4) 0.3880(3) 0.0782(16) Uani 1 1 d .
O6 O 0.8500(4) 0.3673(4) 1.2440(3) 0.0647(14) Uani 1 1 d .
O5W O 1.0018(8) -0.4765(7) 0.8512(5) 0.165(4) Uani 1 1 d .
O7 O 0.7412(4) -0.5622(4) 0.6207(4) 0.0658(14) Uani 1 1 d .
O6W O 1.1166(11) -0.0933(7) 0.8321(9) 0.237(7) Uani 1 1 d .
O8 O 0.8873(3) -0.5265(3) 0.6769(3) 0.0511(11) Uani 1 1 d .
O7W O 1.0970(7) -0.0662(7) 0.6776(9) 0.210(6) Uani 1 1 d .
O9 O 1.0714(3) -0.2617(3) 0.5401(3) 0.0416(10) Uani 1 1 d .
O8W O 0.9288(11) -0.3844(17) 0.2090(8) 0.324(11) Uani 1 1 d .
O10 O 1.1205(3) -0.3592(3) 0.5595(3) 0.0461(11) Uani 1 1 d .
O9W O 0.6296(8) -0.4278(9) 0.4410(10) 0.210(6) Uani 1 1 d .
O11 O 0.8806(3) -0.2731(3) 0.5521(3) 0.0556(13) Uani 1 1 d .
O10W O 0.7417(11) -0.2987(13) 0.3777(11) 0.276(8) Uani 1 1 d .
O12 O 0.8478(5) -0.3053(4) 0.6660(4) 0.0838(18) Uani 1 1 d .
O11W O 0.5379(11) -0.2513(12) 0.3112(10) 0.238(6) Uani 1 1 d .
O13 O 0.9014(3) -0.4520(3) 0.5434(2) 0.0365(9) Uani 1 1 d .
O12W O 0.7563(11) -0.0931(12) 0.4224(8) 0.234(7) Uani 1 1 d .
O14 O 1.0362(3) -0.5261(3) 0.6105(2) 0.0391(10) Uani 1 1 d .
O13W O 1.0540(10) 0.3420(13) 1.0312(10) 0.265(8) Uani 1 1 d .
O14W O 0.2856(8) 0.0973(11) 0.7771(12) 0.340(13) Uani 1 1 d .
O15W O 0.701(2) -0.0627(15) 1.0478(18) 0.69(4) Uani 1 1 d .
O16W O 0.4770(11) 0.3006(12) 0.9714(9) 0.249(7) Uani 1 1 d .
O17W O 0.4055(15) -0.4298(12) 0.289(2) 0.45(2) Uani 1 1 d .
O18W O 0.3685(16) -0.5783(17) 0.3986(18) 0.407(16) Uani 1 1 d .
Co1 Co 0.88484(7) -0.40442(6) 0.66973(6) 0.0455(3) Uani 1 1 d .
Co Co 0.64522(5) 0.03679(5) 0.75605(5) 0.0307(2) Uani 1 1 d .
Co2 Co 1.0000 -0.5000 0.5000 0.0332(3) Uani 1 2 d S
Co3 Co 0.92284(6) -0.36911(6) 0.47427(5) 0.0371(2) Uani 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'
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 C1 O6 123.2(6) . .
O5 C1 C2 120.2(6) . .
O6 C1 C2 116.6(6) . .
C3 C2 C7 119.8(6) . .
C3 C2 C1 120.8(6) . .
C7 C2 C1 119.4(6) . .
C4 C3 C2 120.4(6) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.2(6) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.1(5) . .
C6 C5 N1 121.0(5) . .
C4 C5 N1 119.4(5) . .
C5 C6 C7 120.5(6) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 119.8(6) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
O1 C8 N1 127.0(6) . .
O1 C8 C9 121.3(6) . .
N1 C8 C9 111.7(5) . .
N2 C9 C10 119.7(6) . .
N2 C9 C8 112.1(5) . .
C10 C9 C8 128.2(6) . .
C11 C10 C9 119.3(7) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 119.8(6) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 117.6(6) . .
C13 C12 H12 121.2 . .
C11 C12 H12 121.2 . .
N2 C13 C12 120.7(6) . .
N2 C13 C14 111.8(5) . .
C12 C13 C14 127.4(6) . .
O2 C14 N3 127.9(6) . .
O2 C14 C13 120.7(5) . .
N3 C14 C13 111.4(5) . .
C16 C15 C20 120.0(6) . .
C16 C15 N3 119.7(5) . .
C20 C15 N3 120.1(5) . .
C15 C16 C17 119.8(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 120.8(6) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 117.8(6) . .
C17 C18 C21 121.3(6) . 1_565
C19 C18 C21 120.9(6) . 1_565
C20 C19 C18 121.1(6) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C15 120.0(6) . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
O7 C21 O8 118.8(6) . .
O7 C21 C18 123.4(6) . 1_545
O8 C21 C18 117.6(6) . 1_545
O9 C22 O10 125.3(5) . .
O9 C22 C23 119.3(5) . 1_655
O10 C22 C23 115.4(5) . 1_655
C28 C23 C24 119.5(5) . .
C28 C23 C22 121.7(5) . 1_455
C24 C23 C22 118.8(6) . 1_455
C25 C24 C23 119.8(6) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C26 C25 C24 121.6(6) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C27 118.8(5) . .
C25 C26 N6 121.2(5) . .
C27 C26 N6 119.9(5) . .
C26 C27 C28 119.6(6) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C23 C28 C27 120.7(6) . .
C23 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
O3 C29 N6 128.1(6) . .
O3 C29 C30 119.3(6) . .
N6 C29 C30 112.6(5) . .
N5 C30 C31 119.2(6) . .
N5 C30 C29 111.9(5) . .
C31 C30 C29 129.0(6) . .
C32 C31 C30 118.6(6) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C31 C32 C33 122.3(6) . .
C31 C32 H32 118.9 . .
C33 C32 H32 118.9 . .
C32 C33 C34 117.2(6) . .
C32 C33 H33 121.4 . .
C34 C33 H33 121.4 . .
N5 C34 C33 119.7(6) . .
N5 C34 C35 112.4(5) . .
C33 C34 C35 127.9(6) . .
O4 C35 N4 127.3(6) . .
O4 C35 C34 120.9(6) . .
N4 C35 C34 111.8(5) . .
C37 C36 C41 119.3(6) . .
C37 C36 N4 119.7(6) . .
C41 C36 N4 120.9(6) . .
C36 C37 C38 119.1(7) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C39 C38 C37 121.8(6) . .
C39 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C38 C39 C40 118.5(6) . .
C38 C39 C42 120.8(6) . .
C40 C39 C42 120.7(6) . .
C41 C40 C39 120.2(7) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C36 121.1(6) . .
C40 C41 H41 119.5 . .
C36 C41 H41 119.5 . .
O11 C42 O12 125.0(6) . .
O11 C42 C39 118.5(6) . .
O12 C42 C39 116.5(6) . .
C8 N1 C5 121.9(5) . .
C8 N1 Co 115.8(4) . .
C5 N1 Co 122.0(4) . .
C9 N2 C13 122.8(5) . .
C9 N2 Co 118.4(4) . .
C13 N2 Co 118.7(4) . .
C14 N3 C15 122.1(5) . .
C14 N3 Co 116.6(4) . .
C15 N3 Co 121.3(4) . .
C35 N4 C36 121.0(5) . .
C35 N4 Co 115.9(4) . .
C36 N4 Co 123.1(4) . .
C34 N5 C30 123.0(5) . .
C34 N5 Co 118.6(4) . .
C30 N5 Co 118.3(4) . .
C29 N6 C26 119.1(5) . .
C29 N6 Co 116.0(4) . .
C26 N6 Co 124.9(3) . .
C21 O7 Co1 86.8(4) . .
C21 O8 Co1 96.2(4) . .
C22 O9 Co3 127.1(4) . .
C22 O10 Co2 132.4(4) . .
C42 O11 Co3 134.9(4) . .
C42 O12 Co1 138.6(5) . .
Co1 O13 Co3 122.50(18) . .
Co1 O13 Co2 125.59(19) . .
Co3 O13 Co2 96.87(16) . .
Co3 O14 Co2 91.21(14) 2_746 .
O12 Co1 O13 95.7(2) . .
O12 Co1 O2W 94.4(3) . .
O13 Co1 O2W 96.39(19) . .
O12 Co1 O8 165.6(2) . .
O13 Co1 O8 90.65(16) . .
O2W Co1 O8 97.7(2) . .
O12 Co1 O1W 83.7(2) . .
O13 Co1 O1W 173.8(2) . .
O2W Co1 O1W 89.8(3) . .
O8 Co1 O1W 88.6(2) . .
O12 Co1 O7 109.1(2) . .
O13 Co1 O7 88.32(18) . .
O2W Co1 O7 155.4(2) . .
O8 Co1 O7 58.08(18) . .
O1W Co1 O7 86.0(2) . .
N5 Co N2 178.1(2) . .
N5 Co N1 97.8(2) . .
N2 Co N1 81.5(2) . .
N5 Co N3 99.3(2) . .
N2 Co N3 81.3(2) . .
N1 Co N3 162.86(19) . .
N5 Co N4 81.3(2) . .
N2 Co N4 96.9(2) . .
N1 Co N4 90.1(2) . .
N3 Co N4 91.3(2) . .
N5 Co N6 81.26(19) . .
N2 Co N6 100.58(19) . .
N1 Co N6 92.8(2) . .
N3 Co N6 90.9(2) . .
N4 Co N6 162.52(19) . .
O10 Co2 O10 180.000(1) 2_746 .
O10 Co2 O13 94.59(16) 2_746 2_746
O10 Co2 O13 85.41(16) . 2_746
O10 Co2 O13 85.41(16) 2_746 .
O10 Co2 O13 94.59(16) . .
O13 Co2 O13 180.000(1) 2_746 .
O10 Co2 O14 89.92(16) 2_746 .
O10 Co2 O14 90.08(16) . .
O13 Co2 O14 80.03(15) 2_746 .
O13 Co2 O14 99.97(15) . .
O10 Co2 O14 90.08(16) 2_746 2_746
O10 Co2 O14 89.92(16) . 2_746
O13 Co2 O14 99.97(15) 2_746 2_746
O13 Co2 O14 80.03(15) . 2_746
O14 Co2 O14 180.0(2) . 2_746
O11 Co3 O13 98.78(18) . .
O11 Co3 O9 91.25(18) . .
O13 Co3 O9 96.86(16) . .
O11 Co3 O4W 87.3(2) . .
O13 Co3 O4W 172.29(18) . .
O9 Co3 O4W 87.7(2) . .
O11 Co3 O3W 91.77(18) . .
O13 Co3 O3W 85.78(19) . .
O9 Co3 O3W 175.65(18) . .
O4W Co3 O3W 89.3(2) . .
O11 Co3 O14 178.52(17) . 2_746
O13 Co3 O14 81.17(15) . 2_746
O9 Co3 O14 90.23(15) . 2_746
O4W Co3 O14 92.67(19) . 2_746
O3W Co3 O14 86.75(16) . 2_746
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.237(8) .
C1 O6 1.254(7) .
C1 C2 1.505(8) .
C2 C3 1.382(9) .
C2 C7 1.383(9) .
C3 C4 1.380(9) .
C3 H3 0.9300 .
C4 C5 1.402(9) .
C4 H4 0.9300 .
C5 C6 1.373(8) .
C5 N1 1.420(7) .
C6 C7 1.400(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.267(7) .
C8 N1 1.318(8) .
C8 C9 1.501(8) .
C9 N2 1.327(8) .
C9 C10 1.381(9) .
C10 C11 1.377(11) .
C10 H10 0.9300 .
C11 C12 1.414(11) .
C11 H11 0.9300 .
C12 C13 1.373(8) .
C12 H12 0.9300 .
C13 N2 1.336(7) .
C13 C14 1.509(9) .
C14 O2 1.242(7) .
C14 N3 1.315(7) .
C15 C16 1.359(9) .
C15 C20 1.383(8) .
C15 N3 1.438(7) .
C16 C17 1.406(9) .
C16 H16 0.9300 .
C17 C18 1.367(9) .
C17 H17 0.9300 .
C18 C19 1.410(9) .
C18 C21 1.482(9) 1_565
C19 C20 1.361(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O7 1.246(8) .
C21 O8 1.282(7) .
C21 C18 1.482(9) 1_545
C22 O9 1.255(7) .
C22 O10 1.258(7) .
C22 C23 1.496(8) 1_655
C23 C28 1.370(8) .
C23 C24 1.390(8) .
C23 C22 1.496(8) 1_455
C24 C25 1.382(9) .
C24 H24 0.9300 .
C25 C26 1.374(9) .
C25 H25 0.9300 .
C26 C27 1.395(8) .
C26 N6 1.436(7) .
C27 C28 1.403(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O3 1.265(8) .
C29 N6 1.298(8) .
C29 C30 1.497(9) .
C30 N5 1.342(7) .
C30 C31 1.380(9) .
C31 C32 1.355(10) .
C31 H31 0.9300 .
C32 C33 1.374(11) .
C32 H32 0.9300 .
C33 C34 1.397(8) .
C33 H33 0.9300 .
C34 N5 1.326(8) .
C34 C35 1.498(9) .
C35 O4 1.222(7) .
C35 N4 1.315(7) .
C36 C37 1.382(9) .
C36 C41 1.384(9) .
C36 N4 1.408(7) .
C37 C38 1.404(9) .
C37 H37 0.9300 .
C38 C39 1.363(9) .
C38 H38 0.9300 .
C39 C40 1.401(9) .
C39 C42 1.496(8) .
C40 C41 1.375(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O11 1.233(8) .
C42 O12 1.263(8) .
N1 Co 1.951(5) .
N2 Co 1.861(4) .
N3 Co 1.954(5) .
N4 Co 1.963(5) .
N5 Co 1.860(4) .
N6 Co 1.970(5) .
O1W Co1 2.130(5) .
O2W Co1 2.084(5) .
O3W Co3 2.145(4) .
O4W Co3 2.117(6) .
O7 Co1 2.345(5) .
O8 Co1 2.120(4) .
O9 Co3 2.091(4) .
O10 Co2 2.026(4) .
O11 Co3 2.032(4) .
O12 Co1 2.026(5) .
O13 Co1 2.035(4) .
O13 Co3 2.077(4) .
O13 Co2 2.088(4) .
O14 Co3 2.161(4) 2_746
O14 Co2 2.200(4) .
Co2 O10 2.026(4) 2_746
Co2 O13 2.088(4) 2_746
Co2 O14 2.200(4) 2_746
Co3 O14 2.161(4) 2_746
