#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342532.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_4342532
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 Co2 Mn5 N12 O46, 22(O)'
_chemical_formula_sum            'C84 H44 Co2 Mn5 N12 O68'
_chemical_formula_weight         2701.87
_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                98.393(4)
_cell_angle_beta                 91.034(4)
_cell_angle_gamma                98.274(4)
_cell_formula_units_Z            1
_cell_length_a                   13.6848(7)
_cell_length_b                   14.5766(8)
_cell_length_c                   15.3761(8)
_cell_measurement_reflns_used    10879
_cell_measurement_temperature    298(2)
_cell_volume                     3000.4(3)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1355
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         10319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0898
_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)+(0.1265P)²+4.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                7445
_reflns_number_total             10319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502772k_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342532--4342535.cif.'
_cod_database_code               4342532
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 1.0303(5) 0.5934(4) 0.7845(4) 0.0339(14) Uani 1 1 d .
C2 C 0.9621(4) 0.5440(4) 0.7102(4) 0.0280(13) Uani 1 1 d .
C3 C 0.8614(5) 0.5383(4) 0.7145(4) 0.0355(15) Uani 1 1 d .
H3 H 0.8342 0.5725 0.7615 0.043 Uiso 1 1 calc R
C4 C 0.7996(5) 0.4816(4) 0.6488(4) 0.0353(15) Uani 1 1 d .
H4 H 0.7314 0.4776 0.6523 0.042 Uiso 1 1 calc R
C5 C 0.8390(4) 0.4314(4) 0.5786(4) 0.0226(12) Uani 1 1 d .
C6 C 0.9398(4) 0.4408(4) 0.5720(4) 0.0277(13) Uani 1 1 d .
H6 H 0.9665 0.4092 0.5233 0.033 Uiso 1 1 calc R
C7 C 1.0020(4) 0.4965(4) 0.6368(4) 0.0311(14) Uani 1 1 d .
H7 H 1.0701 0.5023 0.6315 0.037 Uiso 1 1 calc R
C8 C 0.7525(4) 0.3742(4) 0.4382(4) 0.0242(12) Uani 1 1 d .
C9 C 0.7157(4) 0.2843(4) 0.3807(4) 0.0254(12) Uani 1 1 d .
C10 C 0.6958(5) 0.2679(4) 0.2909(4) 0.0381(16) Uani 1 1 d .
H10 H 0.6976 0.3176 0.2589 0.046 Uiso 1 1 calc R
C11 C 0.6731(6) 0.1763(5) 0.2495(4) 0.0456(18) Uani 1 1 d .
H11 H 0.6601 0.1646 0.1890 0.055 Uiso 1 1 calc R
C12 C 0.6694(5) 0.1024(4) 0.2957(4) 0.0349(15) Uani 1 1 d .
H12 H 0.6549 0.0411 0.2670 0.042 Uiso 1 1 calc R
C13 C 0.6874(4) 0.1205(4) 0.3853(4) 0.0222(12) Uani 1 1 d .
C14 C 0.6830(4) 0.0533(4) 0.4498(4) 0.0256(13) Uani 1 1 d .
C15 C 0.6922(4) 0.0510(4) 0.6059(4) 0.0241(12) Uani 1 1 d .
C16 C 0.7704(4) 0.0203(4) 0.6465(4) 0.0310(14) Uani 1 1 d .
H16 H 0.8315 0.0234 0.6207 0.037 Uiso 1 1 calc R
C17 C 0.7577(4) -0.0148(4) 0.7254(4) 0.0309(14) Uani 1 1 d .
H17 H 0.8103 -0.0353 0.7523 0.037 Uiso 1 1 calc R
C18 C 0.6669(5) -0.0195(4) 0.7640(4) 0.0311(14) Uani 1 1 d .
C19 C 0.5886(5) 0.0111(4) 0.7225(4) 0.0363(15) Uani 1 1 d .
H19 H 0.5275 0.0086 0.7481 0.044 Uiso 1 1 calc R
C20 C 0.6015(5) 0.0446(4) 0.6440(4) 0.0346(15) Uani 1 1 d .
H20 H 0.5485 0.0633 0.6162 0.042 Uiso 1 1 calc R
C21 C 0.6522(6) -0.0581(6) 0.8468(5) 0.055(2) Uani 1 1 d .
C22 C 0.9798(4) 0.0136(4) 0.2022(4) 0.0287(13) Uani 1 1 d .
C23 C 0.9632(4) 0.0697(4) 0.2896(4) 0.0255(12) Uani 1 1 d .
C24 C 0.9553(4) 0.0257(4) 0.3633(3) 0.0245(12) Uani 1 1 d .
H24 H 0.9637 -0.0370 0.3589 0.029 Uiso 1 1 calc R
C25 C 0.9348(4) 0.0740(4) 0.4437(4) 0.0279(13) Uani 1 1 d .
H25 H 0.9295 0.0436 0.4929 0.033 Uiso 1 1 calc R
C26 C 0.9222(4) 0.1676(4) 0.4512(4) 0.0217(12) Uani 1 1 d .
C27 C 0.9330(4) 0.2127(4) 0.3781(4) 0.0257(13) Uani 1 1 d .
H27 H 0.9274 0.2761 0.3830 0.031 Uiso 1 1 calc R
C28 C 0.9521(4) 0.1637(4) 0.2973(4) 0.0265(13) Uani 1 1 d .
H28 H 0.9576 0.1941 0.2481 0.032 Uiso 1 1 calc R
C29 C 0.9408(4) 0.2245(4) 0.6056(4) 0.0234(12) Uani 1 1 d .
C30 C 0.8805(4) 0.2528(4) 0.6838(4) 0.0229(12) Uani 1 1 d .
C31 C 0.9118(5) 0.2712(5) 0.7708(4) 0.0436(17) Uani 1 1 d .
H31 H 0.9773 0.2700 0.7873 0.052 Uiso 1 1 calc R
C32 C 0.8438(6) 0.2916(7) 0.8331(5) 0.060(2) Uani 1 1 d .
H32 H 0.8631 0.3046 0.8925 0.071 Uiso 1 1 calc R
C33 C 0.7465(6) 0.2925(6) 0.8070(4) 0.053(2) Uani 1 1 d .
H33 H 0.7000 0.3057 0.8486 0.063 Uiso 1 1 calc R
C34 C 0.7197(4) 0.2740(4) 0.7192(4) 0.0271(13) Uani 1 1 d .
C35 C 0.6219(4) 0.2767(4) 0.6754(4) 0.0300(14) Uani 1 1 d .
C36 C 0.5478(4) 0.2734(4) 0.5322(4) 0.0226(12) Uani 1 1 d .
C37 C 0.5413(5) 0.3666(4) 0.5219(4) 0.0332(14) Uani 1 1 d .
H37 H 0.5734 0.4159 0.5623 0.040 Uiso 1 1 calc R
C38 C 0.4871(5) 0.3841(4) 0.4517(5) 0.0416(17) Uani 1 1 d .
H38 H 0.4849 0.4459 0.4438 0.050 Uiso 1 1 calc R
C39 C 0.4355(4) 0.3116(4) 0.3920(4) 0.0290(13) Uani 1 1 d .
C40 C 0.4350(4) 0.2209(4) 0.4075(4) 0.0300(13) Uani 1 1 d .
H40 H 0.3967 0.1719 0.3710 0.036 Uiso 1 1 calc R
C41 C 0.4910(4) 0.2017(4) 0.4770(4) 0.0275(13) Uani 1 1 d .
H41 H 0.4902 0.1400 0.4864 0.033 Uiso 1 1 calc R
C42 C 0.6096(4) -0.3338(4) 0.6894(4) 0.0333(14) Uani 1 1 d .
N1 N 0.7798(3) 0.3599(3) 0.5178(3) 0.0237(10) Uani 1 1 d .
N2 N 0.7129(3) 0.2095(3) 0.4242(3) 0.0213(10) Uani 1 1 d .
N3 N 0.7074(3) 0.0976(3) 0.5311(3) 0.0217(10) Uani 1 1 d .
N4 N 0.8871(3) 0.2119(3) 0.5312(3) 0.0206(10) Uani 1 1 d .
N5 N 0.7869(3) 0.2544(3) 0.6612(3) 0.0208(10) Uani 1 1 d .
N6 N 0.6232(3) 0.2568(3) 0.5892(3) 0.0218(10) Uani 1 1 d .
O1 O 0.7571(3) 0.4501(3) 0.4096(3) 0.0336(10) Uani 1 1 d .
O2 O 0.6556(3) -0.0325(3) 0.4263(3) 0.0337(10) Uani 1 1 d .
O1W O 0.8668(3) -0.2297(3) 0.8346(3) 0.0400(11) Uani 1 1 d .
O3 O 1.0285(3) 0.2129(3) 0.6161(3) 0.0289(9) Uani 1 1 d .
O2W O 0.7704(4) -0.2274(4) 1.0098(3) 0.0580(14) Uani 1 1 d .
O4 O 0.5482(3) 0.2952(4) 0.7191(3) 0.0485(12) Uani 1 1 d .
O3W O 0.6882(4) -0.3993(3) 0.8652(4) 0.0576(14) Uani 1 1 d .
O5 O 1.1145(4) 0.5707(4) 0.7914(3) 0.0574(14) Uani 1 1 d .
O4W O 0.5613(4) -0.2468(5) 0.9148(5) 0.0808(19) Uani 1 1 d .
O6 O 1.0005(4) 0.6560(3) 0.8392(3) 0.0515(13) Uani 1 1 d .
O5W O 1.1573(4) -0.0058(4) -0.0065(4) 0.0633(15) Uani 1 1 d .
O7 O 0.5735(6) -0.0549(8) 0.8829(6) 0.153(5) Uani 1 1 d .
O6W O 0.9730(4) -0.1443(3) 0.0319(3) 0.0471(12) Uani 1 1 d .
O8 O 0.7201(4) -0.0970(3) 0.8768(3) 0.0416(11) Uani 1 1 d .
O7W O 1.1753(4) 0.3623(3) 0.5376(3) 0.0472(12) Uani 1 1 d .
O9 O 0.9626(4) -0.0735(3) 0.1949(3) 0.0471(13) Uani 1 1 d .
O8W O 1.1583(4) 0.3869(3) 0.7435(3) 0.0494(12) Uani 1 1 d .
O10 O 1.0097(3) 0.0577(3) 0.1403(2) 0.0339(10) Uani 1 1 d .
O9W O 1.3392(4) 0.3233(4) 0.6720(5) 0.0715(18) Uani 1 1 d .
O11 O 0.5841(4) -0.4125(3) 0.7126(3) 0.0545(14) Uani 1 1 d .
O10W O 1.1894(4) 0.1865(3) 0.7414(3) 0.0503(13) Uani 1 1 d .
O12 O 0.6717(3) -0.2688(3) 0.7339(3) 0.0366(10) Uani 1 1 d .
O11W O 1.2209(4) 0.1618(3) 0.5385(3) 0.0483(12) Uani 1 1 d .
O12W O 1.3868(4) 0.5127(4) 0.7097(4) 0.0631(15) Uani 1 1 d .
O13W O 1.1314(7) 0.7876(6) 0.9510(5) 0.116(3) Uani 1 1 d .
O14W O 0.6125(6) -0.1405(5) 0.2677(5) 0.103(2) Uani 1 1 d .
O15W O 0.2295(8) -0.3800(10) 0.9402(7) 0.183(5) Uani 1 1 d .
O16W O 0.4146(7) -0.4001(7) 0.8841(7) 0.133(3) Uani 1 1 d .
O17W O 0.8178(4) -0.2336(3) 0.6160(3) 0.0478(12) Uani 1 1 d .
O18W O 0.4983(11) 0.3178(16) 0.8903(8) 0.278(11) Uani 1 1 d .
O19W O 0.7527(19) -0.3794(8) 1.0976(8) 0.359(16) Uani 1 1 d .
O20W O 0.4036(14) 0.002(2) 0.9268(11) 0.316(13) Uani 1 1 d .
O21W O 0.9576(19) 0.5838(19) 0.9960(14) 0.379(17) Uani 1 1 d .
O22W O 0.6685(16) -0.129(2) 0.1255(13) 0.364(15) Uani 1 1 d .
Mn1 Mn 0.71386(7) -0.24625(7) 0.87095(6) 0.0329(3) Uani 1 1 d .
Mn2 Mn 1.0000 0.0000 0.0000 0.0320(3) Uani 1 2 d S
Mn3 Mn 1.18080(7) 0.27259(6) 0.63898(6) 0.0310(3) Uani 1 1 d .
Co Co 0.74953(5) 0.23214(5) 0.54228(5) 0.0184(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'
Mn Mn 0.3368 0.7283 '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 122.2(6) . .
O5 C1 C2 119.0(6) . .
O6 C1 C2 118.8(6) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 122.0(6) . .
C7 C2 C1 118.7(5) . .
C2 C3 C4 120.3(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.3(6) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 119.4(5) . .
C6 C5 N1 117.7(5) . .
C4 C5 N1 122.4(5) . .
C5 C6 C7 120.9(5) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C7 C2 119.8(6) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
O1 C8 N1 127.9(5) . .
O1 C8 C9 120.8(5) . .
N1 C8 C9 111.3(4) . .
N2 C9 C10 118.5(5) . .
N2 C9 C8 112.2(5) . .
C10 C9 C8 128.9(5) . .
C11 C10 C9 118.7(5) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C12 C11 C10 121.4(6) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 118.9(6) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N2 C13 C12 119.1(5) . .
N2 C13 C14 111.9(5) . .
C12 C13 C14 129.0(5) . .
O2 C14 N3 127.6(5) . .
O2 C14 C13 121.1(5) . .
N3 C14 C13 111.3(5) . .
C20 C15 C16 119.3(5) . .
C20 C15 N3 119.7(5) . .
C16 C15 N3 120.7(5) . .
C17 C16 C15 120.3(5) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 120.1(5) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 119.2(5) . .
C17 C18 C21 120.5(6) . .
C19 C18 C21 120.2(6) . .
C20 C19 C18 120.3(6) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C15 120.8(6) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
O7 C21 O8 122.0(6) . .
O7 C21 C18 119.0(7) . .
O8 C21 C18 118.9(6) . .
O9 C22 O10 123.8(5) . .
O9 C22 C23 118.0(5) . .
O10 C22 C23 118.1(5) . .
C24 C23 C28 119.1(5) . .
C24 C23 C22 119.2(5) . .
C28 C23 C22 121.6(5) . .
C23 C24 C25 120.6(5) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C26 120.3(5) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.3(5) . .
C27 C26 N4 121.1(5) . .
C25 C26 N4 119.2(5) . .
C26 C27 C28 120.2(5) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C23 C28 C27 120.4(5) . .
C23 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
O3 C29 N4 128.1(5) . .
O3 C29 C30 120.7(5) . .
N4 C29 C30 111.1(5) . .
N5 C30 C31 120.3(5) . .
N5 C30 C29 112.5(5) . .
C31 C30 C29 127.2(5) . .
C30 C31 C32 118.4(6) . .
C30 C31 H31 120.8 . .
C32 C31 H31 120.8 . .
C31 C32 C33 119.8(6) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 119.3(6) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
N5 C34 C33 119.4(6) . .
N5 C34 C35 111.8(5) . .
C33 C34 C35 128.8(6) . .
O4 C35 N6 125.9(5) . .
O4 C35 C34 121.7(5) . .
N6 C35 C34 112.3(5) . .
C41 C36 C37 119.0(5) . .
C41 C36 N6 122.0(5) . .
C37 C36 N6 118.2(5) . .
C38 C37 C36 119.4(5) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C39 121.5(5) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C40 C39 C38 118.4(5) . .
C40 C39 C42 122.2(5) . 2_656
C38 C39 C42 119.2(5) . 2_656
C39 C40 C41 120.8(5) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
C36 C41 C40 120.4(5) . .
C36 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
O11 C42 O12 123.4(6) . .
O11 C42 C39 119.6(5) . 2_656
O12 C42 C39 116.9(5) . 2_656
C8 N1 C5 122.2(4) . .
C8 N1 Co 116.1(4) . .
C5 N1 Co 121.3(3) . .
C13 N2 C9 123.3(5) . .
C13 N2 Co 118.8(4) . .
C9 N2 Co 117.8(4) . .
C14 N3 C15 121.6(4) . .
C14 N3 Co 116.0(3) . .
C15 N3 Co 122.0(4) . .
C29 N4 C26 120.8(5) . .
C29 N4 Co 116.0(4) . .
C26 N4 Co 121.9(3) . .
C34 N5 C30 123.0(5) . .
C34 N5 Co 118.7(4) . .
C30 N5 Co 118.4(4) . .
C35 N6 C36 123.0(5) . .
C35 N6 Co 115.6(4) . .
C36 N6 Co 119.7(4) . .
C29 O3 Mn3 148.9(4) . .
C21 O8 Mn1 124.2(5) . .
C22 O10 Mn2 125.7(4) . .
C42 O12 Mn1 129.9(4) . .
O12 Mn1 O8 91.14(17) . .
O12 Mn1 O1W 88.36(17) . .
O8 Mn1 O1W 87.96(17) . .
O12 Mn1 O3W 87.40(18) . .
O8 Mn1 O3W 173.1(2) . .
O1W Mn1 O3W 98.70(19) . .
O12 Mn1 O4W 94.4(2) . .
O8 Mn1 O4W 86.3(2) . .
O1W Mn1 O4W 173.7(2) . .
O3W Mn1 O4W 87.1(2) . .
O12 Mn1 O2W 174.8(2) . .
O8 Mn1 O2W 90.90(18) . .
O1W Mn1 O2W 86.94(19) . .
O3W Mn1 O2W 91.1(2) . .
O4W Mn1 O2W 90.5(2) . .
O5W Mn2 O5W 180.0(5) . 2_755
O5W Mn2 O10 86.31(19) . 2_755
O5W Mn2 O10 93.69(19) 2_755 2_755
O5W Mn2 O10 93.69(19) . .
O5W Mn2 O10 86.31(19) 2_755 .
O10 Mn2 O10 180.0(2) 2_755 .
O5W Mn2 O6W 89.2(2) . 2_755
O5W Mn2 O6W 90.8(2) 2_755 2_755
O10 Mn2 O6W 90.72(15) 2_755 2_755
O10 Mn2 O6W 89.28(15) . 2_755
O5W Mn2 O6W 90.8(2) . .
O5W Mn2 O6W 89.2(2) 2_755 .
O10 Mn2 O6W 89.28(15) 2_755 .
O10 Mn2 O6W 90.72(15) . .
O6W Mn2 O6W 180.0(4) 2_755 .
O3 Mn3 O10W 88.46(17) . .
O3 Mn3 O7W 92.94(17) . .
O10W Mn3 O7W 178.41(19) . .
O3 Mn3 O8W 96.87(17) . .
O10W Mn3 O8W 87.17(19) . .
O7W Mn3 O8W 91.91(18) . .
O3 Mn3 O11W 89.36(18) . .
O10W Mn3 O11W 91.67(19) . .
O7W Mn3 O11W 89.10(18) . .
O8W Mn3 O11W 173.63(19) . .
O3 Mn3 O9W 173.98(19) . .
O10W Mn3 O9W 85.6(2) . .
O7W Mn3 O9W 93.0(2) . .
O8W Mn3 O9W 83.7(2) . .
O11W Mn3 O9W 90.0(2) . .
N2 Co N5 179.7(2) . .
N2 Co N1 82.00(19) . .
N5 Co N1 98.23(19) . .
N2 Co N3 81.48(18) . .
N5 Co N3 98.30(18) . .
N1 Co N3 163.47(19) . .
N2 Co N6 98.59(19) . .
N5 Co N6 81.64(19) . .
N1 Co N6 91.06(19) . .
N3 Co N6 91.09(18) . .
N2 Co N4 97.91(19) . .
N5 Co N4 81.86(19) . .
N1 Co N4 92.21(19) . .
N3 Co N4 90.37(18) . .
N6 Co N4 163.47(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.250(8) .
C1 O6 1.265(8) .
C1 C2 1.491(8) .
C2 C3 1.372(9) .
C2 C7 1.399(8) .
C3 C4 1.395(9) .
C3 H3 0.9300 .
C4 C5 1.376(8) .
C4 H4 0.9300 .
C5 C6 1.373(8) .
C5 N1 1.436(7) .
C6 C7 1.381(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.243(6) .
C8 N1 1.328(7) .
C8 C9 1.486(8) .
C9 N2 1.357(7) .
C9 C10 1.382(8) .
C10 C11 1.382(9) .
C10 H10 0.9300 .
C11 C12 1.370(9) .
C11 H11 0.9300 .
C12 C13 1.375(8) .
C12 H12 0.9300 .
C13 N2 1.341(7) .
C13 C14 1.488(7) .
C14 O2 1.251(7) .
C14 N3 1.333(7) .
C15 C20 1.379(8) .
C15 C16 1.389(8) .
C15 N3 1.422(7) .
C16 C17 1.388(8) .
C16 H16 0.9300 .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 C19 1.397(8) .
C18 C21 1.471(9) .
C19 C20 1.371(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O7 1.225(9) .
C21 O8 1.268(8) .
C22 O9 1.246(7) .
C22 O10 1.266(7) .
C22 C23 1.506(8) .
C23 C24 1.380(7) .
C23 C28 1.388(8) .
C24 C25 1.385(8) .
C24 H24 0.9300 .
C25 C26 1.388(8) .
C25 H25 0.9300 .
C26 C27 1.383(7) .
C26 N4 1.428(7) .
C27 C28 1.388(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O3 1.245(7) .
C29 N4 1.324(7) .
C29 C30 1.513(8) .
C30 N5 1.326(7) .
C30 C31 1.374(8) .
C31 C32 1.378(10) .
C31 H31 0.9300 .
C32 C33 1.386(10) .
C32 H32 0.9300 .
C33 C34 1.370(9) .
C33 H33 0.9300 .
C34 N5 1.325(7) .
C34 C35 1.496(8) .
C35 O4 1.261(7) .
C35 N6 1.317(8) .
C36 C41 1.379(8) .
C36 C37 1.404(8) .
C36 N6 1.412(7) .
C37 C38 1.374(9) .
C37 H37 0.9300 .
C38 C39 1.392(8) .
C38 H38 0.9300 .
C39 C40 1.376(8) .
C39 C42 1.483(8) 2_656
C40 C41 1.388(8) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O11 1.255(7) .
C42 O12 1.283(7) .
C42 C39 1.483(8) 2_656
N1 Co 1.941(4) .
N2 Co 1.844(4) .
N3 Co 1.944(4) .
N4 Co 1.954(4) .
N5 Co 1.858(4) .
N6 Co 1.945(4) .
O1W Mn1 2.165(4) .
O3 Mn3 2.142(4) .
O2W Mn1 2.222(5) .
O3W Mn1 2.196(5) .
O4W Mn1 2.204(6) .
O5W Mn2 2.169(5) .
O6W Mn2 2.211(4) .
O8 Mn1 2.154(4) .
O7W Mn3 2.182(4) .
O8W Mn3 2.200(5) .
O10 Mn2 2.193(4) .
O9W Mn3 2.212(5) .
O10W Mn3 2.163(4) .
O12 Mn1 2.141(4) .
O11W Mn3 2.203(5) .
Mn2 O5W 2.169(5) 2_755
Mn2 O10 2.193(4) 2_755
Mn2 O6W 2.211(4) 2_755
