#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304666.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_4304666
loop_
_publ_author_name
'Jianhong Bi'
'Lingtao Kong'
'Zixiang Huang'
'Jinhuai Liu'
_publ_section_title
;
Self-Encapsulation of [MII(phen)2(H2O)2]2+ (M = Co, Zn) in One-Dimensional
Nanochannels of [MII(H2O)6(BTC)2]4- (M = Co, Cu, Mn): A High HQ/CAT Ratio
Catalyst for Hydroxylation of Phenols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4564
_journal_page_last               4569
_journal_paper_doi               10.1021/ic7022049
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C66 H94 Co2 Mn N8 O40'
_chemical_formula_weight         1812.29
_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                 90.035(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.748(3)
_cell_length_b                   18.983(4)
_cell_length_c                   18.061(4)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.15
_cell_volume                     4370.7(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  RIGAKU-MERCURY-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33096
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.755
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0687
_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)+(0.1340P)²+1.7947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                8237
_reflns_number_total             9956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7022049-file003_3.cif
_cod_data_source_block           compound-3(CCDC-607367)
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4370.5(15)
_cod_database_code               4304666
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
Co Co -0.01118(3) 0.572715(19) 0.264434(19) 0.03189(14) Uani 1 1 d . . .
Mn Mn 0.5000 0.0000 0.5000 0.02455(15) Uani 1 2 d S . .
N1 N 0.1498(2) 0.54985(17) 0.28706(17) 0.0552(7) Uani 1 1 d . . .
N2 N -0.0226(3) 0.50268(15) 0.35966(16) 0.0562(8) Uani 1 1 d . . .
N3 N -0.1733(2) 0.60052(15) 0.27455(15) 0.0471(6) Uani 1 1 d . . .
N4 N -0.0059(3) 0.66953(15) 0.33031(15) 0.0521(7) Uani 1 1 d . . .
C1 C 0.2927(2) 0.33814(17) 0.24956(16) 0.0399(6) Uani 1 1 d . . .
C2 C 0.1843(2) 0.34189(16) 0.25452(15) 0.0365(6) Uani 1 1 d . . .
H2A H 0.1481 0.3736 0.2247 0.044 Uiso 1 1 calc R . .
C3 C 0.1287(2) 0.29935(15) 0.30302(15) 0.0341(5) Uani 1 1 d . . .
C4 C 0.1830(2) 0.25198(15) 0.34730(15) 0.0362(6) Uani 1 1 d . . .
H4A H 0.1463 0.2232 0.3799 0.043 Uiso 1 1 calc R . .
C5 C 0.2923(2) 0.24712(16) 0.34355(16) 0.0383(6) Uani 1 1 d . . .
C6 C 0.3462(2) 0.29092(17) 0.29485(17) 0.0420(7) Uani 1 1 d . . .
H6A H 0.4190 0.2886 0.2926 0.050 Uiso 1 1 calc R . .
C7 C 0.3508(3) 0.38310(19) 0.19485(18) 0.0476(7) Uani 1 1 d . . .
C8 C 0.0106(2) 0.30465(15) 0.30715(16) 0.0354(6) Uani 1 1 d . . .
C9 C 0.3494(2) 0.19415(18) 0.39092(18) 0.0438(7) Uani 1 1 d . . .
C11 C 0.2313(3) 0.5730(3) 0.2515(3) 0.0703(11) Uani 1 1 d . . .
H11A H 0.2214 0.6026 0.2111 0.084 Uiso 1 1 calc R . .
C12 C 0.3338(4) 0.5546(4) 0.2721(4) 0.0971(18) Uani 1 1 d . . .
H12A H 0.3907 0.5729 0.2463 0.117 Uiso 1 1 calc R . .
C13 C 0.3498(5) 0.5100(3) 0.3296(4) 0.103(2) Uani 1 1 d . . .
H13A H 0.4175 0.4969 0.3429 0.124 Uiso 1 1 calc R . .
C14 C 0.2656(5) 0.4844(3) 0.3681(3) 0.0829(16) Uani 1 1 d . . .
C15 C 0.2706(7) 0.4337(3) 0.4293(4) 0.113(3) Uani 1 1 d . . .
H15A H 0.3361 0.4195 0.4463 0.135 Uiso 1 1 calc R . .
C16 C 0.1848(7) 0.4068(3) 0.4618(3) 0.105(2) Uani 1 1 d . . .
H16A H 0.1925 0.3734 0.4991 0.126 Uiso 1 1 calc R . .
C17 C 0.0825(5) 0.4284(2) 0.4402(2) 0.0820(17) Uani 1 1 d . . .
C18 C -0.0082(6) 0.4024(2) 0.4712(2) 0.094(2) Uani 1 1 d . . .
H18A H -0.0044 0.3685 0.5083 0.113 Uiso 1 1 calc R . .
C19 C -0.1029(6) 0.4259(2) 0.4482(3) 0.0855(17) Uani 1 1 d . . .
H19A H -0.1642 0.4088 0.4695 0.103 Uiso 1 1 calc R . .
C20 C -0.1072(4) 0.4760(2) 0.3921(2) 0.0689(11) Uani 1 1 d . . .
H20A H -0.1728 0.4916 0.3764 0.083 Uiso 1 1 calc R . .
C21 C 0.0733(4) 0.47888(19) 0.3822(2) 0.0591(10) Uani 1 1 d . . .
C22 C 0.1640(4) 0.5054(2) 0.3452(2) 0.0611(10) Uani 1 1 d . . .
C31 C -0.2556(3) 0.5678(2) 0.2443(2) 0.0593(9) Uani 1 1 d . . .
H31A H -0.2435 0.5326 0.2096 0.071 Uiso 1 1 calc R . .
C32 C -0.3586(4) 0.5845(3) 0.2626(3) 0.0755(12) Uani 1 1 d . . .
H32A H -0.4140 0.5613 0.2396 0.091 Uiso 1 1 calc R . .
C33 C -0.3778(4) 0.6353(3) 0.3147(3) 0.0787(13) Uani 1 1 d . . .
H33A H -0.4464 0.6459 0.3284 0.094 Uiso 1 1 calc R . .
C34 C -0.2928(4) 0.6714(2) 0.3474(2) 0.0655(11) Uani 1 1 d . . .
C35 C -0.3054(5) 0.7267(3) 0.4003(3) 0.0814(15) Uani 1 1 d . . .
H35A H -0.3725 0.7387 0.4162 0.098 Uiso 1 1 calc R . .
C36 C -0.2231(5) 0.7614(2) 0.4275(2) 0.0820(16) Uani 1 1 d . . .
H36A H -0.2339 0.7969 0.4622 0.098 Uiso 1 1 calc R . .
C37 C -0.1183(4) 0.7454(2) 0.40432(19) 0.0679(12) Uani 1 1 d . . .
C38 C -0.0281(6) 0.7809(2) 0.4291(3) 0.0876(17) Uani 1 1 d . . .
H38A H -0.0346 0.8182 0.4622 0.105 Uiso 1 1 calc R . .
C39 C 0.0698(5) 0.7609(3) 0.4049(3) 0.0844(15) Uani 1 1 d . . .
H39A H 0.1299 0.7838 0.4213 0.101 Uiso 1 1 calc R . .
C40 C 0.0758(4) 0.7047(2) 0.3546(2) 0.0667(10) Uani 1 1 d . . .
H40A H 0.1417 0.6916 0.3375 0.080 Uiso 1 1 calc R . .
C41 C -0.1029(3) 0.68962(17) 0.35358(17) 0.0518(8) Uani 1 1 d . . .
C42 C -0.1921(3) 0.65229(18) 0.32463(17) 0.0494(8) Uani 1 1 d . . .
O1 O 0.44905(19) 0.38252(19) 0.19606(17) 0.0740(9) Uani 1 1 d . . .
O2 O 0.29767(19) 0.41867(14) 0.15011(13) 0.0550(6) Uani 1 1 d . . .
O3 O -0.03358(17) 0.35351(12) 0.27283(14) 0.0501(6) Uani 1 1 d . . .
O4 O -0.03648(17) 0.25899(12) 0.34482(14) 0.0508(6) Uani 1 1 d . . .
O5 O 0.29734(18) 0.14916(12) 0.42430(13) 0.0497(5) Uani 1 1 d . . .
O6 O 0.4482(2) 0.19871(19) 0.3941(2) 0.0822(10) Uani 1 1 d . . .
O11 O -0.03435(18) 0.47912(12) 0.19889(13) 0.0460(5) Uani 1 1 d . . .
O12 O 0.02131(18) 0.62013(12) 0.16422(12) 0.0449(5) Uani 1 1 d . . .
O21 O 0.5529(2) 0.02071(17) 0.61004(15) 0.0650(7) Uani 1 1 d . . .
O22 O 0.5641(2) 0.09722(16) 0.4632(2) 0.0828(10) Uani 1 1 d . . .
O23 O 0.35996(17) 0.04714(12) 0.51567(12) 0.0438(5) Uani 1 1 d . . .
O31 O 0.5897(3) 0.4064(3) 0.3138(2) 0.1075(13) Uani 1 1 d . . .
O32 O -0.2366(3) 0.3558(2) 0.2327(2) 0.1009(12) Uani 1 1 d . . .
O33 O -0.2200(3) 0.2437(2) 0.4166(2) 0.0936(11) Uani 1 1 d . . .
O34 O 0.7677(3) 0.06225(19) 0.6067(2) 0.0838(10) Uani 1 1 d . . .
O35 O 0.7819(3) 0.10515(18) 0.45989(19) 0.0798(9) Uani 1 1 d . . .
O36 O 0.1182(2) 0.47592(16) 0.09008(14) 0.0597(6) Uani 1 1 d . . .
O37 O 0.1164(2) 0.07196(15) 0.43910(16) 0.0653(7) Uani 1 1 d . . .
O38 O -0.3814(14) 0.2591(8) 0.1660(6) 0.098(5) Uani 0.25 1 d P . .
O39 O 0.5170(6) 0.3439(4) 0.4451(4) 0.091(2) Uani 0.50 1 d P . .
O40 O -0.3037(5) 0.3250(5) 0.5347(4) 0.094(2) Uani 0.50 1 d P . .
O41 O 0.6251(4) 0.2118(4) 0.3089(3) 0.0743(17) Uani 0.50 1 d P . .
O42 O -0.4580(10) 0.3049(6) 0.0879(7) 0.068(3) Uani 0.25 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'
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
_geom_angle_publ_flag
O12 Co N1 93.62(11) . . ?
O12 Co N3 99.30(10) . . ?
N1 Co N3 163.90(11) . . ?
O12 Co O11 84.57(9) . . ?
N1 Co O11 93.95(11) . . ?
N3 Co O11 96.78(10) . . ?
O12 Co N2 166.42(11) . . ?
N1 Co N2 77.86(13) . . ?
N3 Co N2 91.03(12) . . ?
O11 Co N2 85.49(10) . . ?
O12 Co N4 95.99(10) . . ?
N1 Co N4 92.14(12) . . ?
N3 Co N4 77.06(12) . . ?
O11 Co N4 173.83(11) . . ?
N2 Co N4 94.89(11) . . ?
O23 Mn O23 180.0 3_656 . ?
O23 Mn O22 89.96(11) 3_656 3_656 ?
O23 Mn O22 90.04(11) . 3_656 ?
O23 Mn O22 90.04(11) 3_656 . ?
O23 Mn O22 89.96(11) . . ?
O22 Mn O22 180.00(19) 3_656 . ?
O23 Mn O21 93.84(9) 3_656 3_656 ?
O23 Mn O21 86.16(9) . 3_656 ?
O22 Mn O21 90.56(14) 3_656 3_656 ?
O22 Mn O21 89.44(14) . 3_656 ?
O23 Mn O21 86.16(9) 3_656 . ?
O23 Mn O21 93.84(9) . . ?
O22 Mn O21 89.44(14) 3_656 . ?
O22 Mn O21 90.56(14) . . ?
O21 Mn O21 180.0 3_656 . ?
C11 N1 C22 119.1(4) . . ?
C11 N1 Co 127.3(3) . . ?
C22 N1 Co 113.7(3) . . ?
C20 N2 C21 118.0(4) . . ?
C20 N2 Co 129.4(3) . . ?
C21 N2 Co 112.2(3) . . ?
C31 N3 C42 118.1(3) . . ?
C31 N3 Co 127.5(2) . . ?
C42 N3 Co 113.9(2) . . ?
C40 N4 C41 118.4(3) . . ?
C40 N4 Co 129.2(3) . . ?
C41 N4 Co 112.0(2) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 120.3(3) . . ?
C6 C1 C7 120.8(3) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C8 120.1(2) . . ?
C4 C3 C8 120.7(2) . . ?
C3 C4 C5 120.8(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C9 121.2(3) . . ?
C4 C5 C9 119.9(3) . . ?
C1 C6 C5 120.9(3) . . ?
O2 C7 O1 123.8(3) . . ?
O2 C7 C1 117.7(3) . . ?
O1 C7 C1 118.5(3) . . ?
O3 C8 O4 124.4(3) . . ?
O3 C8 C3 118.3(3) . . ?
O4 C8 C3 117.3(2) . . ?
O5 C9 O6 124.1(3) . . ?
O5 C9 C5 118.5(3) . . ?
O6 C9 C5 117.5(3) . . ?
N1 C11 C12 122.0(5) . . ?
C13 C12 C11 119.9(6) . . ?
C12 C13 C14 119.6(5) . . ?
C13 C14 C22 117.9(5) . . ?
C13 C14 C15 125.6(6) . . ?
C22 C14 C15 116.4(7) . . ?
C16 C15 C14 123.0(6) . . ?
C15 C16 C17 121.2(5) . . ?
C18 C17 C16 123.8(5) . . ?
C18 C17 C21 118.1(5) . . ?
C16 C17 C21 118.1(6) . . ?
C19 C18 C17 120.5(4) . . ?
C18 C19 C20 119.0(6) . . ?
N2 C20 C19 123.4(5) . . ?
N2 C21 C17 121.1(5) . . ?
N2 C21 C22 117.9(3) . . ?
C17 C21 C22 121.0(4) . . ?
N1 C22 C14 121.5(5) . . ?
N1 C22 C21 118.3(3) . . ?
C14 C22 C21 120.2(4) . . ?
N3 C31 C32 122.6(4) . . ?
C33 C32 C31 119.5(5) . . ?
C32 C33 C34 119.4(4) . . ?
C42 C34 C33 117.2(4) . . ?
C42 C34 C35 119.4(5) . . ?
C33 C34 C35 123.4(4) . . ?
C36 C35 C34 121.4(4) . . ?
C35 C36 C37 121.4(4) . . ?
C38 C37 C41 116.8(5) . . ?
C38 C37 C36 124.6(4) . . ?
C41 C37 C36 118.6(5) . . ?
C39 C38 C37 120.5(4) . . ?
C38 C39 C40 117.8(5) . . ?
N4 C40 C39 124.0(5) . . ?
N4 C41 C37 122.4(4) . . ?
N4 C41 C42 117.9(3) . . ?
C37 C41 C42 119.6(4) . . ?
N3 C42 C34 123.1(4) . . ?
N3 C42 C41 117.4(3) . . ?
C34 C42 C41 119.5(3) . . ?
C7 O1 O42 115.4(4) . 1_655 ?
C7 O1 O21 117.8(2) . 4_565 ?
O42 O1 O21 75.2(2) 1_655 4_565 ?
C7 O1 O31 130.4(3) . . ?
O42 O1 O31 110.6(3) 1_655 . ?
O21 O1 O31 90.72(14) 4_565 . ?
C7 O2 O23 124.3(2) . 4_565 ?
C7 O2 O36 156.3(2) . . ?
O23 O2 O36 77.93(10) 4_565 . ?
C8 O3 O32 125.4(2) . . ?
C8 O3 O11 153.0(2) . . ?
O32 O3 O11 81.43(12) . . ?
C8 O4 O12 128.2(2) . 2_545 ?
C8 O4 O33 138.8(2) . . ?
O12 O4 O33 89.19(12) 2_545 . ?
C9 O5 O23 129.9(2) . . ?
C9 O5 O37 150.0(2) . . ?
O23 O5 O37 78.65(10) . . ?
C9 O6 O22 120.8(2) . . ?
C9 O6 O41 143.2(3) . . ?
O22 O6 O41 82.86(17) . . ?
Co O11 O3 116.77(11) . . ?
Co O11 O36 108.19(11) . . ?
O3 O11 O36 109.01(11) . . ?
Co O12 O37 108.98(12) . 2 ?
Mn O21 O23 45.18(6) . 3_656 ?
Mn O21 O34 109.53(14) . . ?
O23 O21 O34 74.46(12) 3_656 . ?
Mn O21 O22 45.15(8) . 3_656 ?
O23 O21 O22 60.18(10) 3_656 3_656 ?
O34 O21 O22 132.47(14) . 3_656 ?
Mn O22 O6 123.21(14) . . ?
Mn O22 O35 115.97(13) . . ?
O6 O22 O35 119.47(14) . . ?
Mn O22 O23 43.48(7) . 3_656 ?
O6 O22 O23 153.89(18) . 3_656 ?
O35 O22 O23 73.97(11) . 3_656 ?
Mn O22 O42 105.8(3) . 4_666 ?
O6 O22 O42 81.5(3) . 4_666 ?
O35 O22 O42 94.5(3) . 4_666 ?
O23 O22 O42 121.6(3) 3_656 4_666 ?
Mn O23 O5 120.00(11) . . ?
O39 O31 O1 111.1(2) . . ?
O39 O31 O32 123.6(2) . 1_655 ?
O1 O31 O32 93.05(17) . 1_655 ?
O3 O32 O34 102.26(16) . 4_465 ?
O3 O32 O38 136.2(4) . . ?
O34 O32 O38 91.6(3) 4_465 . ?
O4 O33 O35 103.46(15) . 1_455 ?
O4 O33 O41 107.33(18) . 1_455 ?
O35 O33 O41 89.8(2) 1_455 1_455 ?
O4 O33 O40 129.0(2) . . ?
O35 O33 O40 108.1(2) 1_455 . ?
O41 O33 O40 111.7(2) 1_455 . ?
O35 O34 O21 99.49(14) . . ?
O34 O35 O22 84.13(13) . . ?
O34 O35 O36 94.46(14) . 2_645 ?
O22 O35 O36 113.47(15) . 2_645 ?
O2 O36 O11 108.25(11) . . ?
O2 O36 O37 104.76(11) . 4_565 ?
O11 O36 O37 132.50(13) . 4_565 ?
O41 O38 O32 78.2(4) 1_455 . ?
O41 O38 O40 123.8(7) 1_455 4_565 ?
O32 O38 O40 117.1(5) . 4_565 ?
O31 O39 O40 105.7(3) . 1_655 ?
O33 O40 O42 92.1(3) . 4_566 ?
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
Co O12 2.064(2) . ?
Co N1 2.137(3) . ?
Co N3 2.141(3) . ?
Co O11 2.155(2) . ?
Co N2 2.179(3) . ?
Co N4 2.190(3) . ?
Mn O23 2.017(2) 3_656 ?
Mn O23 2.017(2) . ?
Mn O22 2.125(3) 3_656 ?
Mn O22 2.125(3) . ?
Mn O21 2.135(3) 3_656 ?
Mn O21 2.135(3) . ?
N1 C11 1.298(6) . ?
N1 C22 1.359(5) . ?
N2 C20 1.328(6) . ?
N2 C21 1.365(5) . ?
N3 C31 1.335(5) . ?
N3 C42 1.357(4) . ?
N4 C40 1.313(5) . ?
N4 C41 1.361(5) . ?
C1 C2 1.387(4) . ?
C1 C6 1.392(4) . ?
C1 C7 1.501(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.511(4) . ?
C4 C5 1.398(4) . ?
C5 C6 1.392(4) . ?
C5 C9 1.508(4) . ?
C7 O2 1.252(4) . ?
C7 O1 1.252(4) . ?
C8 O3 1.250(4) . ?
C8 O4 1.255(4) . ?
C9 O5 1.239(4) . ?
C9 O6 1.263(4) . ?
C11 C12 1.402(7) . ?
C12 C13 1.356(10) . ?
C13 C14 1.368(10) . ?
C14 C22 1.417(6) . ?
C14 C15 1.466(10) . ?
C15 C16 1.342(10) . ?
C16 C17 1.421(9) . ?
C17 C18 1.377(9) . ?
C17 C21 1.424(6) . ?
C18 C19 1.352(9) . ?
C19 C20 1.391(6) . ?
C21 C22 1.428(7) . ?
C31 C32 1.391(6) . ?
C32 C33 1.370(7) . ?
C33 C34 1.412(7) . ?
C34 C42 1.396(5) . ?
C34 C35 1.429(6) . ?
C35 C36 1.333(8) . ?
C36 C37 1.433(7) . ?
C37 C38 1.406(8) . ?
C37 C41 1.414(5) . ?
C38 C39 1.376(8) . ?
C39 C40 1.403(6) . ?
C41 C42 1.438(6) . ?
O1 O42 2.719(13) 1_655 ?
O1 O21 2.747(4) 4_565 ?
O1 O31 2.817(5) . ?
O2 O23 2.636(3) 4_565 ?
O2 O36 2.754(4) . ?
O3 O32 2.687(4) . ?
O3 O11 2.733(3) . ?
O4 O12 2.648(3) 2_545 ?
O4 O33 2.692(4) . ?
O5 O23 2.666(3) . ?
O5 O37 2.746(4) . ?
O6 O22 2.730(4) . ?
O6 O41 2.741(6) . ?
O11 O36 2.766(3) . ?
O12 O37 2.720(3) 2 ?
O21 O23 2.837(3) 3_656 ?
O21 O34 2.849(5) . ?
O21 O22 2.998(5) 3_656 ?
O22 O35 2.781(4) . ?
O22 O23 2.931(4) 3_656 ?
O22 O42 2.933(11) 4_666 ?
O31 O39 2.809(9) . ?
O31 O32 2.823(6) 1_655 ?
O32 O34 2.758(6) 4_465 ?
O32 O38 2.868(13) . ?
O33 O35 2.744(5) 1_455 ?
O33 O41 2.836(7) 1_455 ?
O33 O40 2.841(8) . ?
O34 O35 2.779(5) . ?
O35 O36 2.908(5) 2_645 ?
O36 O37 2.874(4) 4_565 ?
O38 O41 2.733(13) 1_455 ?
O38 O40 3.027(17) 4_565 ?
O39 O40 2.822(10) 1_655 ?
O40 O42 3.298(15) 4_566 ?
