#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210446.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_7210446
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 1D, 2D and 3D coordination polymers of
 5,5′-methylenebis(oxy)dinicotinic acid with Co(ii), Mn(ii), Cu(ii)
 and Cd(ii) ions
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7257
_journal_paper_doi               10.1039/c3ce41169a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C26 H18 Mn2 N4 O13'
_chemical_formula_sum            'C26 H18 Mn2 N4 O13'
_chemical_formula_weight         704.32
_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                105.079(2)
_cell_angle_beta                 103.924(2)
_cell_angle_gamma                100.717(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5259(5)
_cell_length_b                   11.6385(6)
_cell_length_c                   14.3080(6)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      1.55
_cell_volume                     1583.90(13)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19403
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, Bruker-AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²+2.8858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                4941
_reflns_number_total             5563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41169a.txt
_cod_data_source_block           Compound-6
_cod_database_code               7210446
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
Mn1 Mn 0.00963(7) -0.21722(7) 0.78695(5) 0.0121(2) Uani 1 1 d .
Mn2 Mn 0.71022(7) 0.52412(7) 0.72483(5) 0.0126(2) Uani 1 1 d .
O1 O 0.0535(4) 0.2155(3) 0.7173(3) 0.0211(8) Uani 1 1 d .
O2 O 0.2002(4) 0.4107(3) 0.7657(3) 0.0190(8) Uani 1 1 d .
O3 O 0.7444(4) 0.6374(3) 0.8811(3) 0.0165(8) Uani 1 1 d .
O4 O 0.8547(4) 0.8099(3) 0.8615(3) 0.0191(8) Uani 1 1 d .
O5 O 0.5503(4) -0.0978(3) 0.7801(3) 0.0206(8) Uani 1 1 d .
O6 O 0.2972(4) -0.3914(3) 0.4197(3) 0.0168(8) Uani 1 1 d .
O7 O 0.0865(3) -0.4534(3) 0.4285(3) 0.0173(8) Uani 1 1 d .
O8 O 0.6930(3) 0.6494(3) 0.6354(3) 0.0161(8) Uani 1 1 d .
O9 O -0.1109(3) -0.2407(3) 0.6311(3) 0.0157(7) Uani 1 1 d .
O10 O 0.9311(3) 0.5827(3) 0.7492(2) 0.0133(7) Uani 1 1 d .
H10A H 0.9532 0.5337 0.6998 0.020 Uiso 1 1 d R
H10B H 0.9806 0.5639 0.8003 0.020 Uiso 1 1 d R
O11 O 0.9204(4) 0.4278(3) 1.0879(3) 0.0216(8) Uani 1 1 d .
O12 O 0.8684(4) 0.2268(3) 1.0716(3) 0.0197(8) Uani 1 1 d .
O13 O 0.6347(4) 0.0250(3) 0.6921(3) 0.0210(8) Uani 1 1 d .
N1 N 0.0771(4) -0.0115(4) 0.8411(3) 0.0161(9) Uani 1 1 d .
N2 N 0.4827(4) 0.4577(4) 0.6703(3) 0.0186(9) Uani 1 1 d .
N3 N 0.1885(4) -0.2260(4) 0.7213(3) 0.0177(9) Uani 1 1 d .
N4 N 0.7255(4) 0.3579(4) 0.7845(3) 0.0156(9) Uani 1 1 d .
C1 C 0.0591(6) 0.0464(5) 0.7726(4) 0.0192(11) Uani 1 1 d .
H1 H 0.0287 -0.0013 0.7027 0.023 Uiso 1 1 calc R
C2 C 0.0823(5) 0.1724(5) 0.7980(4) 0.0151(10) Uani 1 1 d .
C3 C 0.1321(5) 0.2446(5) 0.9016(4) 0.0162(10) Uani 1 1 d .
H3 H 0.1546 0.3322 0.9218 0.019 Uiso 1 1 calc R
C4 C 0.1471(5) 0.1829(5) 0.9729(4) 0.0143(10) Uani 1 1 d .
C5 C 0.1187(5) 0.0557(5) 0.9407(4) 0.0178(11) Uani 1 1 d .
H5 H 0.1287 0.0142 0.9900 0.021 Uiso 1 1 calc R
C6 C 0.8124(5) 0.7490(5) 0.9141(4) 0.0137(10) Uani 1 1 d .
C7 C 0.0632(5) 0.3423(5) 0.7366(4) 0.0153(10) Uani 1 1 d .
H7A H 0.0233 0.3714 0.7914 0.018 Uiso 1 1 calc R
H7B H 0.0111 0.3558 0.6747 0.018 Uiso 1 1 calc R
C8 C 0.2631(6) 0.4019(5) 0.6918(4) 0.0180(11) Uani 1 1 d .
C9 C 0.2027(5) 0.3502(5) 0.5878(4) 0.0158(10) Uani 1 1 d .
H9 H 0.1082 0.3109 0.5599 0.019 Uiso 1 1 calc R
C10 C 0.2849(5) 0.3576(4) 0.5255(4) 0.0132(10) Uani 1 1 d .
C11 C 0.7715(5) 0.6877(5) 0.5901(4) 0.0136(10) Uani 1 1 d .
C12 C 0.4234(5) 0.4122(5) 0.5688(4) 0.0151(10) Uani 1 1 d .
H12 H 0.4783 0.4176 0.5254 0.018 Uiso 1 1 calc R
C13 C 0.6789(5) 0.2394(5) 0.7251(4) 0.0184(11) Uani 1 1 d .
H13 H 0.6404 0.2225 0.6541 0.022 Uiso 1 1 calc R
C14 C 0.6835(5) 0.1412(5) 0.7609(4) 0.0191(11) Uani 1 1 d .
C15 C 0.6479(5) -0.0741(5) 0.7302(4) 0.0187(11) Uani 1 1 d .
H15A H 0.7400 -0.0540 0.7783 0.022 Uiso 1 1 calc R
H15B H 0.6363 -0.1490 0.6733 0.022 Uiso 1 1 calc R
C16 C 0.4201(5) -0.1659(5) 0.7218(4) 0.0150(10) Uani 1 1 d .
C17 C 0.3187(5) -0.1597(5) 0.7684(4) 0.0184(11) Uani 1 1 d .
H17 H 0.3421 -0.1066 0.8363 0.022 Uiso 1 1 calc R
C18 C 0.1575(5) -0.3006(5) 0.6258(4) 0.0145(10) Uani 1 1 d .
H18 H 0.0668 -0.3498 0.5922 0.017 Uiso 1 1 calc R
C19 C 0.2522(5) -0.3087(4) 0.5744(4) 0.0140(10) Uani 1 1 d .
C20 C 0.3853(5) -0.2406(5) 0.6225(4) 0.0172(11) Uani 1 1 d .
H20 H 0.4516 -0.2452 0.5878 0.021 Uiso 1 1 calc R
C21 C 0.2088(5) -0.3912(5) 0.4659(4) 0.0153(10) Uani 1 1 d .
C22 C 0.7424(5) 0.1652(5) 0.8652(4) 0.0170(11) Uani 1 1 d .
H22 H 0.7460 0.0997 0.8931 0.020 Uiso 1 1 calc R
C23 C 0.7952(5) 0.2869(4) 0.9263(4) 0.0139(10) Uani 1 1 d .
C24 C 0.8665(5) 0.3161(5) 1.0376(4) 0.0159(11) Uani 1 1 d .
C25 C 0.7864(5) 0.3811(5) 0.8842(4) 0.0155(10) Uani 1 1 d .
H25 H 0.8244 0.4643 0.9270 0.019 Uiso 1 1 calc R
C26 C 0.4042(5) 0.4531(5) 0.7298(4) 0.0169(11) Uani 1 1 d .
H26 H 0.4453 0.4860 0.8013 0.020 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'
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'
H H 0.0000 0.0000 '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
O12 Mn1 O4 86.95(14) 2_657 1_445
O12 Mn1 O10 84.87(13) 2_657 1_445
O4 Mn1 O10 89.18(13) 1_445 1_445
O12 Mn1 O9 169.77(14) 2_657 .
O4 Mn1 O9 98.33(14) 1_445 .
O10 Mn1 O9 86.44(13) 1_445 .
O12 Mn1 N1 91.99(15) 2_657 .
O4 Mn1 N1 84.07(15) 1_445 .
O10 Mn1 N1 172.70(14) 1_445 .
O9 Mn1 N1 97.25(14) . .
O12 Mn1 N3 90.11(15) 2_657 .
O4 Mn1 N3 173.71(15) 1_445 .
O10 Mn1 N3 96.09(14) 1_445 .
O9 Mn1 N3 85.46(14) . .
N1 Mn1 N3 90.49(16) . .
O8 Mn2 O3 105.36(14) . .
O8 Mn2 O6 83.64(14) . 2_656
O3 Mn2 O6 168.94(14) . 2_656
O8 Mn2 O10 85.90(13) . .
O3 Mn2 O10 88.80(13) . .
O6 Mn2 O10 85.39(13) 2_656 .
O8 Mn2 N2 87.71(15) . .
O3 Mn2 N2 100.72(15) . .
O6 Mn2 N2 85.86(15) 2_656 .
O10 Mn2 N2 169.68(14) . .
O8 Mn2 N4 166.61(14) . .
O3 Mn2 N4 87.98(14) . .
O6 Mn2 N4 82.98(14) 2_656 .
O10 Mn2 N4 93.32(14) . .
N2 Mn2 N4 91.02(16) . .
C2 O1 C7 118.6(4) . .
C8 O2 C7 117.5(4) . .
C6 O3 Mn2 120.9(3) . .
C6 O4 Mn1 127.2(3) . 1_665
C16 O5 C15 118.4(4) . .
C21 O6 Mn2 128.8(3) . 2_656
C11 O8 Mn2 129.6(3) . .
C11 O9 Mn1 122.2(3) 1_445 .
Mn1 O10 Mn2 113.16(15) 1_665 .
Mn1 O10 H10A 117.8 1_665 .
Mn2 O10 H10A 110.0 . .
Mn1 O10 H10B 104.9 1_665 .
Mn2 O10 H10B 113.4 . .
H10A O10 H10B 96.5 . .
C24 O12 Mn1 130.7(3) . 2_657
C14 O13 C15 116.9(4) . .
C1 N1 C5 118.8(5) . .
C1 N1 Mn1 118.2(3) . .
C5 N1 Mn1 122.5(4) . .
C26 N2 C12 118.2(4) . .
C26 N2 Mn2 125.1(3) . .
C12 N2 Mn2 116.6(3) . .
C18 N3 C17 117.8(4) . .
C18 N3 Mn1 116.0(3) . .
C17 N3 Mn1 126.2(3) . .
C13 N4 C25 117.6(4) . .
C13 N4 Mn2 123.9(3) . .
C25 N4 Mn2 118.5(3) . .
N1 C1 C2 123.1(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
O1 C2 C1 114.9(5) . .
O1 C2 C3 126.2(5) . .
C1 C2 C3 118.9(5) . .
C4 C3 C2 117.5(5) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C5 C4 C3 119.6(5) . .
C5 C4 C6 118.6(5) . 2_667
C3 C4 C6 121.7(5) . 2_667
N1 C5 C4 122.0(5) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
O3 C6 O4 125.8(5) . .
O3 C6 C4 118.6(4) . 2_667
O4 C6 C4 115.6(4) . 2_667
O1 C7 O2 110.7(4) . .
O1 C7 H7A 109.5 . .
O2 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
O2 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O2 C8 C9 127.2(5) . .
O2 C8 C26 113.7(4) . .
C9 C8 C26 119.1(5) . .
C8 C9 C10 117.8(5) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
C12 C10 C9 119.7(4) . .
C12 C10 C11 117.7(4) . 2_666
C9 C10 C11 122.6(4) . 2_666
O9 C11 O8 126.3(5) 1_665 .
O9 C11 C10 118.5(4) 1_665 2_666
O8 C11 C10 115.2(4) . 2_666
N2 C12 C10 122.2(5) . .
N2 C12 H12 118.9 . .
C10 C12 H12 118.9 . .
N4 C13 C14 123.9(5) . .
N4 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
O13 C14 C13 118.1(5) . .
O13 C14 C22 123.4(5) . .
C13 C14 C22 118.5(5) . .
O13 C15 O5 111.1(4) . .
O13 C15 H15A 109.4 . .
O5 C15 H15A 109.4 . .
O13 C15 H15B 109.4 . .
O5 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
O5 C16 C20 124.5(5) . .
O5 C16 C17 116.9(4) . .
C20 C16 C17 118.5(5) . .
N3 C17 C16 122.8(5) . .
N3 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
N3 C18 C19 122.3(5) . .
N3 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
C20 C19 C18 119.9(5) . .
C20 C19 C21 120.7(5) . .
C18 C19 C21 119.4(4) . .
C19 C20 C16 118.6(5) . .
C19 C20 H20 120.7 . .
C16 C20 H20 120.7 . .
O7 C21 O6 125.6(4) . .
O7 C21 C19 116.9(4) . .
O6 C21 C19 117.5(4) . .
C23 C22 C14 118.0(5) . .
C23 C22 H22 121.0 . .
C14 C22 H22 121.0 . .
C22 C23 C25 120.0(5) . .
C22 C23 C24 119.5(5) . .
C25 C23 C24 120.5(4) . .
O11 C24 O12 125.8(5) . .
O11 C24 C23 116.7(4) . .
O12 C24 C23 117.4(4) . .
N4 C25 C23 122.0(5) . .
N4 C25 H25 119.0 . .
C23 C25 H25 119.0 . .
N2 C26 C8 122.9(5) . .
N2 C26 H26 118.5 . .
C8 C26 H26 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 2.163(4) 2_657
Mn1 O4 2.180(4) 1_445
Mn1 O10 2.193(3) 1_445
Mn1 O9 2.202(3) .
Mn1 N1 2.230(4) .
Mn1 N3 2.305(4) .
Mn2 O8 2.180(4) .
Mn2 O3 2.184(3) .
Mn2 O6 2.210(4) 2_656
Mn2 O10 2.211(3) .
Mn2 N2 2.245(4) .
Mn2 N4 2.325(4) .
O1 C2 1.366(6) .
O1 C7 1.408(6) .
O2 C8 1.369(6) .
O2 C7 1.413(6) .
O3 C6 1.264(6) .
O4 C6 1.260(6) .
O4 Mn1 2.180(4) 1_665
O5 C16 1.380(6) .
O5 C15 1.411(6) .
O6 C21 1.264(6) .
O6 Mn2 2.210(3) 2_656
O7 C21 1.261(6) .
O8 C11 1.253(6) .
O9 C11 1.258(6) 1_445
O10 Mn1 2.193(3) 1_665
O10 H10A 0.8934 .
O10 H10B 0.8920 .
O11 C24 1.254(6) .
O12 C24 1.259(6) .
O12 Mn1 2.163(4) 2_657
O13 C14 1.367(6) .
O13 C15 1.412(7) .
N1 C1 1.323(7) .
N1 C5 1.351(7) .
N2 C26 1.325(7) .
N2 C12 1.349(7) .
N3 C18 1.338(7) .
N3 C17 1.348(7) .
N4 C13 1.343(7) .
N4 C25 1.347(7) .
C1 C2 1.375(7) .
C1 H1 0.9500 .
C2 C3 1.412(7) .
C3 C4 1.388(7) .
C3 H3 0.9500 .
C4 C5 1.381(7) .
C4 C6 1.517(7) 2_667
C5 H5 0.9500 .
C6 C4 1.517(7) 2_667
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.385(7) .
C8 C26 1.404(7) .
C9 C10 1.390(7) .
C9 H9 0.9500 .
C10 C12 1.389(7) .
C10 C11 1.525(7) 2_666
C11 O9 1.258(6) 1_665
C11 C10 1.525(7) 2_666
C12 H12 0.9500 .
C13 C14 1.373(8) .
C13 H13 0.9500 .
C14 C22 1.401(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C20 1.378(7) .
C16 C17 1.391(7) .
C17 H17 0.9500 .
C18 C19 1.377(7) .
C18 H18 0.9500 .
C19 C20 1.380(7) .
C19 C21 1.504(7) .
C20 H20 0.9500 .
C22 C23 1.382(7) .
C22 H22 0.9500 .
C23 C25 1.388(7) .
C23 C24 1.504(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10A O7 0.89 1.73 2.538(5) 148 2_656
O10 H10B O11 0.89 1.65 2.521(5) 163 2_767
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O8 Mn2 O3 C6 -34.4(4) . .
O6 Mn2 O3 C6 109.2(7) 2_656 .
O10 Mn2 O3 C6 51.0(4) . .
N2 Mn2 O3 C6 -125.0(4) . .
N4 Mn2 O3 C6 144.4(4) . .
O3 Mn2 O8 C11 111.9(4) . .
O6 Mn2 O8 C11 -61.5(4) 2_656 .
O10 Mn2 O8 C11 24.3(4) . .
N2 Mn2 O8 C11 -147.6(4) . .
N4 Mn2 O8 C11 -62.8(8) . .
O12 Mn1 O9 C11 72.3(9) 2_657 1_445
O4 Mn1 O9 C11 -48.2(4) 1_445 1_445
O10 Mn1 O9 C11 40.4(4) 1_445 1_445
N1 Mn1 O9 C11 -133.3(4) . 1_445
N3 Mn1 O9 C11 136.8(4) . 1_445
O8 Mn2 O10 Mn1 44.63(16) . 1_665
O3 Mn2 O10 Mn1 -60.86(16) . 1_665
O6 Mn2 O10 Mn1 128.56(17) 2_656 1_665
N2 Mn2 O10 Mn1 96.5(8) . 1_665
N4 Mn2 O10 Mn1 -148.76(17) . 1_665
O12 Mn1 N1 C1 162.7(4) 2_657 .
O4 Mn1 N1 C1 -110.6(4) 1_445 .
O10 Mn1 N1 C1 -133.0(11) 1_445 .
O9 Mn1 N1 C1 -12.9(4) . .
N3 Mn1 N1 C1 72.5(4) . .
O12 Mn1 N1 C5 -26.2(4) 2_657 .
O4 Mn1 N1 C5 60.6(4) 1_445 .
O10 Mn1 N1 C5 38.2(14) 1_445 .
O9 Mn1 N1 C5 158.2(4) . .
N3 Mn1 N1 C5 -116.3(4) . .
O8 Mn2 N2 C26 -126.9(4) . .
O3 Mn2 N2 C26 -21.7(5) . .
O6 Mn2 N2 C26 149.3(4) 2_656 .
O10 Mn2 N2 C26 -178.7(7) . .
N4 Mn2 N2 C26 66.4(4) . .
O8 Mn2 N2 C12 57.3(4) . .
O3 Mn2 N2 C12 162.5(4) . .
O6 Mn2 N2 C12 -26.4(4) 2_656 .
O10 Mn2 N2 C12 5.6(11) . .
N4 Mn2 N2 C12 -109.3(4) . .
O12 Mn1 N3 C18 136.5(4) 2_657 .
O4 Mn1 N3 C18 -161.5(12) 1_445 .
O10 Mn1 N3 C18 51.7(4) 1_445 .
O9 Mn1 N3 C18 -34.3(4) . .
N1 Mn1 N3 C18 -131.5(4) . .
O12 Mn1 N3 C17 -46.4(4) 2_657 .
O4 Mn1 N3 C17 15.6(17) 1_445 .
O10 Mn1 N3 C17 -131.3(4) 1_445 .
O9 Mn1 N3 C17 142.8(4) . .
N1 Mn1 N3 C17 45.6(4) . .
O8 Mn2 N4 C13 -23.5(9) . .
O3 Mn2 N4 C13 161.6(4) . .
O6 Mn2 N4 C13 -24.8(4) 2_656 .
O10 Mn2 N4 C13 -109.8(4) . .
N2 Mn2 N4 C13 60.9(4) . .
O8 Mn2 N4 C25 155.5(5) . .
O3 Mn2 N4 C25 -19.4(4) . .
O6 Mn2 N4 C25 154.2(4) 2_656 .
O10 Mn2 N4 C25 69.3(4) . .
N2 Mn2 N4 C25 -120.1(4) . .
C5 N1 C1 C2 0.8(8) . .
Mn1 N1 C1 C2 172.3(4) . .
C7 O1 C2 C1 174.6(5) . .
C7 O1 C2 C3 -5.3(8) . .
N1 C1 C2 O1 -177.7(5) . .
N1 C1 C2 C3 2.2(8) . .
O1 C2 C3 C4 176.0(5) . .
C1 C2 C3 C4 -3.9(7) . .
C2 C3 C4 C5 2.6(7) . .
C2 C3 C4 C6 -174.4(4) . 2_667
C1 N1 C5 C4 -2.2(8) . .
Mn1 N1 C5 C4 -173.3(4) . .
C3 C4 C5 N1 0.4(8) . .
C6 C4 C5 N1 177.5(5) 2_667 .
Mn2 O3 C6 O4 7.7(7) . .
Mn2 O3 C6 C4 -169.9(3) . 2_667
Mn1 O4 C6 O3 -67.9(6) 1_665 .
Mn1 O4 C6 C4 109.8(4) 1_665 2_667
C2 O1 C7 O2 78.4(5) . .
C8 O2 C7 O1 72.8(5) . .
C7 O2 C8 C9 11.8(7) . .
C7 O2 C8 C26 -168.6(4) . .
O2 C8 C9 C10 176.1(5) . .
C26 C8 C9 C10 -3.4(7) . .
C8 C9 C10 C12 2.1(7) . .
C8 C9 C10 C11 -175.6(5) . 2_666
Mn2 O8 C11 O9 -67.9(7) . 1_665
Mn2 O8 C11 C10 112.7(4) . 2_666
C26 N2 C12 C10 -2.2(8) . .
Mn2 N2 C12 C10 173.9(4) . .
C9 C10 C12 N2 0.7(8) . .
C11 C10 C12 N2 178.5(5) 2_666 .
C25 N4 C13 C14 3.4(8) . .
Mn2 N4 C13 C14 -177.5(4) . .
C15 O13 C14 C13 176.4(5) . .
C15 O13 C14 C22 -1.1(7) . .
N4 C13 C14 O13 -178.8(5) . .
N4 C13 C14 C22 -1.2(8) . .
C14 O13 C15 O5 76.5(5) . .
C16 O5 C15 O13 80.4(5) . .
C15 O5 C16 C20 18.6(7) . .
C15 O5 C16 C17 -162.9(5) . .
C18 N3 C17 C16 0.2(8) . .
Mn1 N3 C17 C16 -176.8(4) . .
O5 C16 C17 N3 -177.0(5) . .
C20 C16 C17 N3 1.6(8) . .
C17 N3 C18 C19 -1.8(7) . .
Mn1 N3 C18 C19 175.5(4) . .
N3 C18 C19 C20 1.7(8) . .
N3 C18 C19 C21 -177.9(5) . .
C18 C19 C20 C16 0.2(8) . .
C21 C19 C20 C16 179.7(5) . .
O5 C16 C20 C19 176.7(5) . .
C17 C16 C20 C19 -1.7(8) . .
Mn2 O6 C21 O7 -15.3(7) 2_656 .
Mn2 O6 C21 C19 165.6(3) 2_656 .
C20 C19 C21 O7 177.7(5) . .
C18 C19 C21 O7 -2.7(7) . .
C20 C19 C21 O6 -3.1(7) . .
C18 C19 C21 O6 176.5(4) . .
O13 C14 C22 C23 176.3(5) . .
C13 C14 C22 C23 -1.2(8) . .
C14 C22 C23 C25 1.3(7) . .
C14 C22 C23 C24 -176.5(5) . .
Mn1 O12 C24 O11 -13.9(8) 2_657 .
Mn1 O12 C24 C23 165.1(3) 2_657 .
C22 C23 C24 O11 175.3(5) . .
C25 C23 C24 O11 -2.5(7) . .
C22 C23 C24 O12 -3.8(7) . .
C25 C23 C24 O12 178.4(5) . .
C13 N4 C25 C23 -3.3(7) . .
Mn2 N4 C25 C23 177.6(4) . .
C22 C23 C25 N4 0.9(8) . .
C24 C23 C25 N4 178.7(5) . .
C12 N2 C26 C8 0.8(8) . .
Mn2 N2 C26 C8 -174.9(4) . .
O2 C8 C26 N2 -177.5(5) . .
C9 C8 C26 N2 2.0(8) . .
N1 O1 O2 N2 91.1(2) . .
N3 O5 O13 N4 96.5(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 -0.018 0.477 387 98 ' '
