#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323105.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_4323105
loop_
_publ_author_name
'Yukinari Sunatsuki'
'Hiromitsu Shimada'
'Toshihiro Matsuo'
'Masaaki Nakamura'
'Fumiaki Kai'
'Naohide Matsumoto'
'Nazzareno Re'
_publ_contact_author
;
 Naohide Matsumoto, Department of Chemistry, Faculty of Science,
Kumamoto University, Kurokami 2-39-1, Kumamoto 860-8555, Japan
;
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         ' +81-96-342-3390'
_publ_contact_author_phone       ' +81-96-342-3390 '
_publ_section_title
;
 Synthesis, Magnetic Properties, and Incomplete Double-Cubane Structure of
 Manganese(III)-Metal(II) Complexes [Mn(MeOH)L(OH)M(bpy)]2 (M = Zn, Cu,
 Ni, and Mn; H4L = 1,2-Bis(2-hydroxybenzamido)benzene; bpy =
 2,2'-Bipyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5566
_journal_page_last               5574
_journal_paper_doi               10.1021/ic980543y
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C68 H74 Mn2 N8 O18 Zn2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Dec  9 19:03:29 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.58(1)
_cell_angle_beta                 117.89(1)
_cell_angle_gamma                78.57(2)
_cell_formula_units_Z            1.00
_cell_length_a                   12.367(3)
_cell_length_b                   12.844(2)
_cell_length_c                   12.262(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      29.43
_cell_volume                     1645.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00176
_diffrn_orient_matrix_UB_12      0.03628
_diffrn_orient_matrix_UB_13      0.08457
_diffrn_orient_matrix_UB_21      -0.03531
_diffrn_orient_matrix_UB_22      0.06969
_diffrn_orient_matrix_UB_23      -0.02902
_diffrn_orient_matrix_UB_31      -0.08467
_diffrn_orient_matrix_UB_32      -0.02158
_diffrn_orient_matrix_UB_33      -0.03104
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            6073
_diffrn_reflns_theta_max         24.9913
_diffrn_standards_decay_%        -0.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 11.751
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         -0.58100
_refine_diff_density_min         1.11620
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.810
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         8.2690
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0340
_cod_data_source_file            ic980543y_1.cif
_cod_data_source_block           '[MnLPh(MeOH)]2[ZnOH(bpy)]2_6MeOH'
_cod_original_cell_volume        1645.0(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C68 H74 N8 O18 Mn2 Zn2'
_cod_database_code               4323105
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Zn1 0.02070(4) -0.10245(4) 0.05029(4) 0.0318(1) Uij ? ?
Mn1 -0.23071(5) -0.07382(4) -0.20179(5) 0.0286(2) Uij ? ?
O1 -0.1821(2) -0.1104(2) -0.0425(2) 0.0301(7) Uij ? ?
O2 -0.2246(2) 0.0790(2) -0.1346(2) 0.0319(7) Uij ? ?
O3 -0.2608(3) -0.4069(2) -0.3104(2) 0.0506(10) Uij ? ?
O4 -0.3773(2) 0.0345(2) -0.5320(2) 0.0471(9) Uij ? ?
O5 -0.0213(2) -0.0634(2) -0.1187(2) 0.0314(7) Uij ? ?
O6 -0.4337(2) -0.0620(2) -0.2461(2) 0.0397(8) Uij ? ?
O7 0.1262(5) -0.1769(4) -0.2518(5) 0.130(2) Uij ? ?
O8 0.6775(4) 0.4453(3) 0.4693(3) 0.081(1) Uij ? ?
O9 0.7841(4) 0.3936(3) 0.3098(4) 0.097(2) Uij ? ?
N1 -0.2320(3) -0.2275(2) -0.2848(3) 0.0303(9) Uij ? ?
N2 -0.2748(3) -0.0547(2) -0.3699(3) 0.0308(9) Uij ? ?
N3 0.0511(3) -0.2739(2) -0.0028(3) 0.0346(9) Uij ? ?
N4 0.0570(3) -0.1541(3) 0.2160(3) 0.0349(10) Uij ? ?
C1 -0.2417(3) -0.1873(3) -0.0394(3) 0.031(1) Uij ? ?
C2 -0.2637(4) -0.1732(3) 0.0654(4) 0.041(1) Uij ? ?
C3 -0.3325(4) -0.2440(4) 0.0686(4) 0.049(1) Uij ? ?
C4 -0.3784(4) -0.3314(4) -0.0309(4) 0.051(1) Uij ? ?
C5 -0.3515(4) -0.3490(3) -0.1323(4) 0.043(1) Uij ? ?
C6 -0.2835(3) -0.2790(3) -0.1395(3) 0.033(1) Uij ? ?
C7 -0.2563(3) -0.3090(3) -0.2525(3) 0.035(1) Uij ? ?
C8 -0.2081(3) -0.2437(3) -0.3928(3) 0.032(1) Uij ? ?
C9 -0.1579(4) -0.3387(3) -0.4453(4) 0.041(1) Uij ? ?
C10 -0.1354(4) -0.3414(4) -0.5461(4) 0.050(1) Uij ? ?
C11 -0.1647(4) -0.2514(4) -0.5955(4) 0.051(1) Uij ? ?
C12 -0.2148(4) -0.1555(3) -0.5446(4) 0.042(1) Uij ? ?
C13 -0.2346(3) -0.1502(3) -0.4404(3) 0.032(1) Uij ? ?
C14 -0.3407(3) 0.0318(3) -0.4189(3) 0.033(1) Uij ? ?
C15 -0.3706(3) 0.1275(3) -0.3331(4) 0.033(1) Uij ? ?
C16 -0.4614(4) 0.2064(3) -0.3894(4) 0.044(1) Uij ? ?
C17 -0.4960(4) 0.2991(4) -0.3197(4) 0.053(1) Uij ? ?
C18 -0.4387(4) 0.3184(3) -0.1893(4) 0.052(1) Uij ? ?
C19 -0.3483(4) 0.2429(3) -0.1293(4) 0.043(1) Uij ? ?
C20 -0.3135(3) 0.1477(3) -0.1999(3) 0.031(1) Uij ? ?
C21 0.0449(4) -0.3290(3) -0.1153(4) 0.043(1) Uij ? ?
C22 0.0786(4) -0.4389(4) -0.1399(4) 0.051(1) Uij ? ?
C23 0.1221(4) -0.4929(3) -0.0444(5) 0.056(2) Uij ? ?
C24 0.1290(4) -0.4368(3) 0.0725(4) 0.049(1) Uij ? ?
C25 0.0913(3) -0.3274(3) 0.0914(4) 0.035(1) Uij ? ?
C26 0.0899(3) -0.2604(3) 0.2116(4) 0.036(1) Uij ? ?
C27 0.1187(4) -0.3039(4) 0.3130(4) 0.052(1) Uij ? ?
C28 0.1159(4) -0.2371(4) 0.4205(4) 0.062(2) Uij ? ?
C29 0.0856(4) -0.1281(4) 0.4269(4) 0.054(2) Uij ? ?
C30 0.0562(4) -0.0892(3) 0.3222(4) 0.045(1) Uij ? ?
C31 -0.4881(4) -0.0084(4) -0.1630(4) 0.071(2) Uij ? ?
C32 0.2479(7) -0.1297(7) -0.1902(8) 0.161(4) Uij ? ?
C33 0.5933(5) 0.3763(5) 0.4621(5) 0.087(2) Uij ? ?
C34 0.6845(5) 0.4394(6) 0.2090(5) 0.112(2) Uij ? ?
H1 -0.2313 -0.1139 0.1357 0.0478 Uij ? ?
H2 -0.3484 -0.2317 0.1403 0.0510 Uij ? ?
H3 -0.4279 -0.3787 -0.0294 0.0563 Uij ? ?
H4 -0.3802 -0.4113 -0.1993 0.0499 Uij ? ?
H5 -0.1383 -0.4014 -0.4114 0.0473 Uij ? ?
H6 -0.0995 -0.4063 -0.5821 0.0569 Uij ? ?
H7 -0.1504 -0.2546 -0.6665 0.0609 Uij ? ?
H8 -0.2349 -0.0934 -0.5798 0.0505 Uij ? ?
H9 -0.5006 0.1948 -0.4792 0.0533 Uij ? ?
H10 -0.5590 0.3495 -0.3617 0.0604 Uij ? ?
H11 -0.4604 0.3834 -0.1404 0.0598 Uij ? ?
H12 -0.3097 0.2559 -0.0399 0.0510 Uij ? ?
H13 0.0160 -0.2908 -0.1807 0.0472 Uij ? ?
H14 0.0717 -0.4765 -0.2213 0.0532 Uij ? ?
H15 0.1468 -0.5685 -0.0588 0.0707 Uij ? ?
H16 0.1592 -0.4734 0.1395 0.0594 Uij ? ?
H17 0.1402 -0.3802 0.3081 0.0620 Uij ? ?
H18 0.1345 -0.2664 0.4909 0.0789 Uij ? ?
H19 0.0852 -0.0809 0.5021 0.0587 Uij ? ?
H20 0.0341 -0.0132 0.3255 0.0545 Uij ? ?
H21 -0.4879 -0.0960 -0.3292 0.0472 Uij ? ?
H22 -0.4529 -0.0415 -0.0920 0.0779 Uij ? ?
H23 -0.4730 0.0659 -0.1354 0.0779 Uij ? ?
H24 -0.5737 -0.0163 -0.2062 0.0779 Uij ? ?
H25 0.063(4) -0.118(3) -0.172(4) 0.0850 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 68 0.003 0.002 'International Tables'
H 0 74 0.000 0.000 'International Tables'
N 0 8 0.006 0.003 'International Tables'
O 0 18 0.011 0.006 'International Tables'
Mn 0 2 0.337 0.728 'International Tables'
Zn 0 2 0.284 1.430 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Zn(1) O(2) 173.68(9) ? ? ? yes
O(1) Zn(1) O(5) 80.48(9) ? ? ? yes
O(1) Zn(1) O(5) 96.83(9) ? ? ? yes
O(1) Zn(1) N(3) 92.3(1) ? ? ? yes
O(1) Zn(1) N(4) 97.0(1) ? ? ? yes
O(2) Zn(1) O(5) 94.31(9) ? ? ? yes
O(2) Zn(1) O(5) 78.95(9) ? ? ? yes
O(2) Zn(1) N(3) 92.1(1) ? ? ? yes
O(2) Zn(1) N(4) 88.4(1) ? ? ? yes
O(5) Zn(1) O(5) 83.8(1) ? ? ? yes
O(5) Zn(1) N(3) 99.0(1) ? ? ? yes
O(5) Zn(1) N(4) 175.6(1) ? ? ? yes
O(5) Zn(1) N(3) 170.8(1) ? ? ? yes
O(5) Zn(1) N(4) 100.2(1) ? ? ? yes
N(3) Zn(1) N(4) 77.4(1) ? ? ? yes
O(1) Mn(1) O(2) 95.1(1) ? ? ? yes
O(1) Mn(1) O(5) 81.39(9) ? ? ? yes
O(1) Mn(1) O(6) 91.28(10) ? ? ? yes
O(1) Mn(1) N(1) 90.6(1) ? ? ? yes
O(1) Mn(1) N(2) 173.3(1) ? ? ? yes
O(2) Mn(1) O(5) 81.22(10) ? ? ? yes
O(2) Mn(1) O(6) 90.8(1) ? ? ? yes
O(2) Mn(1) N(1) 173.4(1) ? ? ? yes
O(2) Mn(1) N(2) 91.3(1) ? ? ? yes
O(5) Mn(1) O(6) 168.57(9) ? ? ? yes
O(5) Mn(1) N(1) 96.4(1) ? ? ? yes
O(5) Mn(1) N(2) 97.7(1) ? ? ? yes
O(6) Mn(1) N(1) 92.4(1) ? ? ? yes
O(6) Mn(1) N(2) 90.6(1) ? ? ? yes
N(1) Mn(1) N(2) 82.9(1) ? ? ? yes
Zn(1) O(1) Mn(1) 102.7(1) ? ? ? yes
Zn(1) O(1) C(1) 125.1(2) ? ? ? yes
Mn(1) O(1) C(1) 118.8(2) ? ? ? yes
Zn(1) O(2) Mn(1) 102.8(1) ? ? ? yes
Zn(1) O(2) C(20) 123.0(2) ? ? ? yes
Mn(1) O(2) C(20) 119.6(2) ? ? ? yes
Zn(1) O(5) Zn(1) 96.2(1) ? ? ? yes
Zn(1) O(5) Mn(1) 95.4(1) ? ? ? yes
Zn(1) O(5) Mn(1) 97.0(1) ? ? ? yes
Mn(1) O(6) C(31) 127.2(3) ? ? ? yes
Mn(1) O(6) H(21) 116.6712 ? ? ? no
C(31) O(6) H(21) 116.1682 ? ? ? no
Mn(1) N(1) C(7) 126.7(3) ? ? ? yes
Mn(1) N(1) C(8) 110.1(2) ? ? ? yes
C(7) N(1) C(8) 123.1(3) ? ? ? yes
Mn(1) N(2) C(13) 110.2(2) ? ? ? yes
Mn(1) N(2) C(14) 126.2(3) ? ? ? yes
C(13) N(2) C(14) 123.4(3) ? ? ? yes
Zn(1) N(3) C(21) 125.3(3) ? ? ? yes
Zn(1) N(3) C(25) 115.3(3) ? ? ? yes
C(21) N(3) C(25) 119.1(3) ? ? ? yes
Zn(1) N(4) C(26) 115.0(3) ? ? ? yes
Zn(1) N(4) C(30) 125.7(3) ? ? ? yes
C(26) N(4) C(30) 119.2(3) ? ? ? yes
O(1) C(1) C(2) 118.6(3) ? ? ? yes
O(1) C(1) C(6) 122.3(3) ? ? ? yes
C(2) C(1) C(6) 119.1(4) ? ? ? yes
C(1) C(2) C(3) 120.8(4) ? ? ? yes
C(1) C(2) H(1) 119.6368 ? ? ? no
C(3) C(2) H(1) 119.5156 ? ? ? no
C(2) C(3) C(4) 120.6(4) ? ? ? yes
C(2) C(3) H(2) 119.4976 ? ? ? no
C(4) C(3) H(2) 119.9496 ? ? ? no
C(3) C(4) C(5) 118.9(4) ? ? ? yes
C(3) C(4) H(3) 120.2344 ? ? ? no
C(5) C(4) H(3) 120.9099 ? ? ? no
C(4) C(5) C(6) 122.2(4) ? ? ? yes
C(4) C(5) H(4) 118.7622 ? ? ? no
C(6) C(5) H(4) 119.0334 ? ? ? no
C(1) C(6) C(5) 118.3(4) ? ? ? yes
C(1) C(6) C(7) 124.5(3) ? ? ? yes
C(5) C(6) C(7) 117.2(4) ? ? ? yes
O(3) C(7) N(1) 125.4(4) ? ? ? yes
O(3) C(7) C(6) 117.5(3) ? ? ? yes
N(1) C(7) C(6) 117.1(3) ? ? ? yes
N(1) C(8) C(9) 125.9(3) ? ? ? yes
N(1) C(8) C(13) 113.7(3) ? ? ? yes
C(9) C(8) C(13) 120.4(3) ? ? ? yes
C(8) C(9) C(10) 119.7(4) ? ? ? yes
C(8) C(9) H(5) 120.1024 ? ? ? no
C(10) C(9) H(5) 120.2245 ? ? ? no
C(9) C(10) C(11) 120.2(4) ? ? ? yes
C(9) C(10) H(6) 120.2565 ? ? ? no
C(11) C(10) H(6) 119.5564 ? ? ? no
C(10) C(11) C(12) 121.2(4) ? ? ? yes
C(10) C(11) H(7) 119.4836 ? ? ? no
C(12) C(11) H(7) 119.3389 ? ? ? no
C(11) C(12) C(13) 119.5(4) ? ? ? yes
C(11) C(12) H(8) 120.4197 ? ? ? no
C(13) C(12) H(8) 120.1232 ? ? ? no
N(2) C(13) C(8) 114.7(3) ? ? ? yes
N(2) C(13) C(12) 126.2(4) ? ? ? yes
C(8) C(13) C(12) 119.1(4) ? ? ? yes
O(4) C(14) N(2) 123.2(4) ? ? ? yes
O(4) C(14) C(15) 119.2(3) ? ? ? yes
N(2) C(14) C(15) 117.6(3) ? ? ? yes
C(14) C(15) C(16) 117.2(3) ? ? ? yes
C(14) C(15) C(20) 125.5(3) ? ? ? yes
C(16) C(15) C(20) 117.3(4) ? ? ? yes
C(15) C(16) C(17) 122.6(4) ? ? ? yes
C(15) C(16) H(9) 118.7015 ? ? ? no
C(17) C(16) H(9) 118.7154 ? ? ? no
C(16) C(17) C(18) 119.6(4) ? ? ? yes
C(16) C(17) H(10) 119.8323 ? ? ? no
C(18) C(17) H(10) 120.5313 ? ? ? no
C(17) C(18) C(19) 119.9(4) ? ? ? yes
C(17) C(18) H(11) 120.1361 ? ? ? no
C(19) C(18) H(11) 119.9913 ? ? ? no
C(18) C(19) C(20) 120.8(4) ? ? ? yes
C(18) C(19) H(12) 119.8112 ? ? ? no
C(20) C(19) H(12) 119.4280 ? ? ? no
O(2) C(20) C(15) 123.0(3) ? ? ? yes
O(2) C(20) C(19) 117.2(3) ? ? ? yes
C(15) C(20) C(19) 119.9(3) ? ? ? yes
N(3) C(21) C(22) 122.6(4) ? ? ? yes
N(3) C(21) H(13) 118.3282 ? ? ? no
C(22) C(21) H(13) 119.0905 ? ? ? no
C(21) C(22) C(23) 118.6(4) ? ? ? yes
C(21) C(22) H(14) 120.8295 ? ? ? no
C(23) C(22) H(14) 120.5792 ? ? ? no
C(22) C(23) C(24) 119.4(4) ? ? ? yes
C(22) C(23) H(15) 120.1439 ? ? ? no
C(24) C(23) H(15) 120.4526 ? ? ? no
C(23) C(24) C(25) 119.8(4) ? ? ? yes
C(23) C(24) H(16) 120.0883 ? ? ? no
C(25) C(24) H(16) 120.1292 ? ? ? no
N(3) C(25) C(24) 120.5(4) ? ? ? yes
N(3) C(25) C(26) 115.4(3) ? ? ? yes
C(24) C(25) C(26) 124.2(4) ? ? ? yes
N(4) C(26) C(25) 116.3(3) ? ? ? yes
N(4) C(26) C(27) 121.0(4) ? ? ? yes
C(25) C(26) C(27) 122.7(4) ? ? ? yes
C(26) C(27) C(28) 119.3(4) ? ? ? yes
C(26) C(27) H(17) 120.3146 ? ? ? no
C(28) C(27) H(17) 120.3739 ? ? ? no
C(27) C(28) C(29) 120.1(4) ? ? ? yes
C(27) C(28) H(18) 120.0565 ? ? ? no
C(29) C(28) H(18) 119.8844 ? ? ? no
C(28) C(29) C(30) 118.2(4) ? ? ? yes
C(28) C(29) H(19) 120.4440 ? ? ? no
C(30) C(29) H(19) 121.3630 ? ? ? no
N(4) C(30) C(29) 122.2(4) ? ? ? yes
N(4) C(30) H(20) 118.9225 ? ? ? no
C(29) C(30) H(20) 118.8434 ? ? ? no
O(6) C(31) H(22) 108.7428 ? ? ? no
O(6) C(31) H(23) 109.5507 ? ? ? no
O(6) C(31) H(24) 109.2276 ? ? ? no
H(22) C(31) H(23) 109.7287 ? ? ? no
H(22) C(31) H(24) 109.2812 ? ? ? no
H(23) C(31) H(24) 110.2838 ? ? ? no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn(1) O(1) 2.228(3) ? ? yes
Zn(1) O(2) 2.280(3) ? ? yes
Zn(1) O(5) 2.073(2) ? ? yes
Zn(1) O(5) 2.055(2) ? ? yes
Zn(1) N(3) 2.120(3) ? ? yes
Zn(1) N(4) 2.137(3) ? ? yes
Mn(1) O(1) 1.927(2) ? ? yes
Mn(1) O(2) 1.901(2) ? ? yes
Mn(1) O(5) 2.314(3) ? ? yes
Mn(1) O(6) 2.289(3) ? ? yes
Mn(1) N(1) 1.945(3) ? ? yes
Mn(1) N(2) 1.947(3) ? ? yes
O(1) C(1) 1.361(4) ? ? yes
O(2) C(20) 1.350(4) ? ? yes
O(3) C(7) 1.253(4) ? ? yes
O(4) C(14) 1.250(4) ? ? yes
O(6) C(31) 1.421(5) ? ? yes
O(6) H(21) 0.9492 ? ? no
O(7) C(32) 1.496(8) ? ? yes
O(8) C(33) 1.453(6) ? ? yes
O(9) C(34) 1.447(6) ? ? yes
N(1) C(7) 1.348(4) ? ? yes
N(1) C(8) 1.438(4) ? ? yes
N(2) C(13) 1.434(4) ? ? yes
N(2) C(14) 1.351(4) ? ? yes
N(3) C(21) 1.332(5) ? ? yes
N(3) C(25) 1.355(4) ? ? yes
N(4) C(26) 1.339(4) ? ? yes
N(4) C(30) 1.334(5) ? ? yes
C(1) C(2) 1.390(5) ? ? yes
C(1) C(6) 1.408(5) ? ? yes
C(2) C(3) 1.382(5) ? ? yes
C(2) H(1) 0.9532 ? ? no
C(3) C(4) 1.376(6) ? ? yes
C(3) H(2) 0.9531 ? ? no
C(4) C(5) 1.380(5) ? ? yes
C(4) H(3) 0.9525 ? ? no
C(5) C(6) 1.392(5) ? ? yes
C(5) H(4) 0.9516 ? ? no
C(6) C(7) 1.504(5) ? ? yes
C(8) C(9) 1.384(5) ? ? yes
C(8) C(13) 1.399(5) ? ? yes
C(9) C(10) 1.379(5) ? ? yes
C(9) H(5) 0.9479 ? ? no
C(10) C(11) 1.365(6) ? ? yes
C(10) H(6) 0.9554 ? ? no
C(11) C(12) 1.383(6) ? ? yes
C(11) H(7) 0.9545 ? ? no
C(12) C(13) 1.390(5) ? ? yes
C(12) H(8) 0.9500 ? ? no
C(14) C(15) 1.483(5) ? ? yes
C(15) C(16) 1.410(5) ? ? yes
C(15) C(20) 1.409(5) ? ? yes
C(16) C(17) 1.375(6) ? ? yes
C(16) H(9) 0.9520 ? ? no
C(17) C(18) 1.380(6) ? ? yes
C(17) H(10) 0.9522 ? ? no
C(18) C(19) 1.393(5) ? ? yes
C(18) H(11) 0.9510 ? ? no
C(19) C(20) 1.402(5) ? ? yes
C(19) H(12) 0.9467 ? ? no
C(21) C(22) 1.378(5) ? ? yes
C(21) H(13) 0.9482 ? ? no
C(22) C(23) 1.367(6) ? ? yes
C(22) H(14) 0.9478 ? ? no
C(23) C(24) 1.378(6) ? ? yes
C(23) H(15) 0.9501 ? ? no
C(24) C(25) 1.379(5) ? ? yes
C(24) H(16) 0.9487 ? ? no
C(25) C(26) 1.485(5) ? ? yes
C(26) C(27) 1.374(5) ? ? yes
C(27) C(28) 1.364(6) ? ? yes
C(27) H(17) 0.9550 ? ? no
C(28) C(29) 1.365(6) ? ? yes
C(28) H(18) 0.9523 ? ? no
C(29) C(30) 1.374(5) ? ? yes
C(29) H(19) 0.9492 ? ? no
C(30) H(20) 0.9542 ? ? no
C(31) H(22) 0.9543 ? ? no
C(31) H(23) 0.9427 ? ? no
C(31) H(24) 0.9479 ? ? no
