#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002909.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_7002909
loop_
_publ_author_name
'Liu, Hui'
'Tian, Jinlei'
'Kou, Yingying'
'Zhang, Jingyan'
'Feng, Li'
'Li, Dongdong'
'Gu, Wen'
'Liu, Xin'
'Liao, Daizheng'
'Cheng, Peng'
'Ribas, Joan'
'Yan, Shiping'
_publ_section_title
;
 Synthesis, structures and magnetic properties of polynuclear
 mixed-valence MnIIMnIII complexes containing
 3-(2-phenol)-5-(pyridin-2-yl)-1,2,4-triazole ligand
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10511
_journal_page_last               10517
_journal_paper_doi               10.1039/b904553h
_journal_year                    2009
_chemical_formula_sum            'C64 H84 Mn4 N16 O24 S4'
_chemical_formula_weight         1809.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 93.914(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.760(3)
_cell_length_b                   16.999(3)
_cell_length_c                   11.6453(18)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.31
_cell_volume                     3902.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10067
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.808891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0378
_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)+(0.0428P)²+8.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                2680
_reflns_number_total             3579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904553h.txt
_cod_data_source_block           071008c
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7002909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28627(3) 0.0000 0.63438(5) 0.02480(18) Uani 1 2 d S . .
Mn2 Mn 0.15869(3) 0.0000 0.31991(5) 0.02486(18) Uani 1 2 d S . .
S1 S 0.21122(7) 0.0000 0.89446(11) 0.0504(4) Uani 1 2 d S . .
S2 S -0.01367(5) 0.0000 0.30684(9) 0.0292(3) Uani 1 2 d S . .
O1 O 0.13283(10) 0.07938(14) 0.21237(17) 0.0343(5) Uani 1 1 d . . .
O2 O 0.37706(14) 0.0000 0.5439(3) 0.0354(8) Uani 1 2 d S . .
O3 O 0.42768(17) 0.0000 0.7186(3) 0.0493(9) Uani 1 2 d S . .
O6 O 0.26432(19) 0.0000 0.2617(4) 0.0797(14) Uani 1 2 d S . .
H5 H 0.2776 0.0484 0.2601 0.120 Uiso 1 1 d R . .
O4 O 0.20342(15) 0.0000 0.7656(3) 0.0379(8) Uani 1 2 d S . .
O5 O 0.05340(13) 0.0000 0.3793(2) 0.0301(7) Uani 1 2 d S . .
N1 N 0.30135(12) 0.12025(16) 0.7239(2) 0.0307(6) Uani 1 1 d . . .
N2 N 0.22471(11) 0.08696(15) 0.5288(2) 0.0247(5) Uani 1 1 d . . .
N3 N 0.18090(11) 0.08794(15) 0.4325(2) 0.0252(6) Uani 1 1 d . . .
N4 N 0.17291(12) 0.20453(15) 0.5194(2) 0.0289(6) Uani 1 1 d . . .
C1 C 0.33636(17) 0.1336(2) 0.8240(3) 0.0394(8) Uani 1 1 d . . .
H1 H 0.3687 0.0968 0.8500 0.047 Uiso 1 1 calc R . .
C2 C 0.32726(18) 0.1989(2) 0.8908(3) 0.0443(9) Uani 1 1 d . . .
H2 H 0.3521 0.2054 0.9610 0.053 Uiso 1 1 calc R . .
C3 C 0.28087(19) 0.2543(2) 0.8520(3) 0.0464(9) Uani 1 1 d . . .
H3 H 0.2736 0.2989 0.8956 0.056 Uiso 1 1 calc R . .
C4 C 0.24504(17) 0.2432(2) 0.7476(3) 0.0393(8) Uani 1 1 d . . .
H4 H 0.2139 0.2806 0.7190 0.047 Uiso 1 1 calc R . .
C5 C 0.25614(14) 0.17570(18) 0.6865(3) 0.0270(7) Uani 1 1 d . . .
C6 C 0.21781(14) 0.15714(18) 0.5767(2) 0.0262(7) Uani 1 1 d . . .
C7 C 0.15123(14) 0.15917(18) 0.4292(3) 0.0271(7) Uani 1 1 d . . .
C8 C 0.10080(15) 0.18291(19) 0.3380(3) 0.0311(7) Uani 1 1 d . . .
C9 C 0.05938(16) 0.2485(2) 0.3538(3) 0.0417(8) Uani 1 1 d . . .
H9 H 0.0639 0.2763 0.4226 0.050 Uiso 1 1 calc R . .
C10 C 0.01180(18) 0.2721(2) 0.2681(3) 0.0522(10) Uani 1 1 d . . .
H10 H -0.0152 0.3159 0.2789 0.063 Uiso 1 1 calc R . .
C11 C 0.00474(18) 0.2303(2) 0.1666(3) 0.0515(10) Uani 1 1 d . . .
H11 H -0.0272 0.2461 0.1089 0.062 Uiso 1 1 calc R . .
C12 C 0.04433(17) 0.1657(2) 0.1500(3) 0.0426(9) Uani 1 1 d . . .
H12 H 0.0383 0.1378 0.0814 0.051 Uiso 1 1 calc R . .
C13 C 0.09382(15) 0.14069(19) 0.2344(3) 0.0319(7) Uani 1 1 d . . .
C14 C 0.1609(3) 0.0785(3) 0.9398(4) 0.0760(14) Uani 1 1 d . . .
H14A H 0.1781 0.1272 0.9122 0.114 Uiso 1 1 calc R . .
H14B H 0.1623 0.0794 1.0223 0.114 Uiso 1 1 calc R . .
H14C H 0.1149 0.0714 0.9094 0.114 Uiso 1 1 calc R . .
C15 C -0.06101(15) 0.0793(2) 0.3612(3) 0.0366(8) Uani 1 1 d . . .
H15A H -0.0605 0.0755 0.4435 0.055 Uiso 1 1 calc R . .
H15B H -0.1070 0.0768 0.3290 0.055 Uiso 1 1 calc R . .
H15C H -0.0411 0.1284 0.3404 0.055 Uiso 1 1 calc R . .
C16 C 0.4303(2) 0.0000 0.6128(4) 0.0327(11) Uani 1 2 d S . .
C17 C 0.4982(2) 0.0000 0.5619(4) 0.0543(15) Uani 1 2 d S . .
H17A H 0.5228 0.0458 0.5917 0.065 Uiso 0.50 1 calc PR . .
H17B H 0.5228 -0.0458 0.5917 0.065 Uiso 0.50 1 calc PR . .
O7 O 0.36890(15) 0.13937(17) 0.3998(2) 0.0695(9) Uani 1 1 d D . .
H7A H 0.3522 0.1841 0.4137 0.083 Uiso 1 1 d RD . .
H7B H 0.3651 0.1034 0.4495 0.083 Uiso 1 1 d RD . .
O8 O 0.4688(3) 0.0000 0.1122(4) 0.109(2) Uani 1 2 d S . .
H8A H 0.4543 0.0461 0.0972 0.163 Uiso 1 1 d R . .
O9 O 0.3567(2) 0.1028(3) 0.1720(4) 0.1403(18) Uani 1 1 d . . .
H9A H 0.3915 0.1017 0.1342 0.210 Uiso 1 1 d R . .
H9B H 0.3618 0.1044 0.2442 0.210 Uiso 1 1 d 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'
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'
S S 0.1246 0.1234 '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'
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
O2 Mn1 N2 99.94(9) . 6 ?
O2 Mn1 N2 99.94(9) . . ?
N2 Mn1 N2 83.05(12) 6 . ?
O2 Mn1 N1 97.80(7) . . ?
N2 Mn1 N1 152.39(9) 6 . ?
N2 Mn1 N1 73.14(9) . . ?
O2 Mn1 N1 97.80(7) . 6 ?
N2 Mn1 N1 73.14(9) 6 6 ?
N2 Mn1 N1 152.39(9) . 6 ?
N1 Mn1 N1 125.00(13) . 6 ?
O2 Mn1 O4 168.20(11) . . ?
N2 Mn1 O4 88.85(8) 6 . ?
N2 Mn1 O4 88.85(8) . . ?
N1 Mn1 O4 77.11(7) . . ?
N1 Mn1 O4 77.11(7) 6 . ?
O1 Mn2 O1 91.27(14) 6 . ?
O1 Mn2 N3 176.56(10) 6 . ?
O1 Mn2 N3 86.46(9) . . ?
O1 Mn2 N3 86.46(9) 6 6 ?
O1 Mn2 N3 176.56(10) . 6 ?
N3 Mn2 N3 95.68(14) . 6 ?
O1 Mn2 O5 89.41(8) 6 . ?
O1 Mn2 O5 89.41(8) . . ?
N3 Mn2 O5 87.98(8) . . ?
N3 Mn2 O5 87.98(8) 6 . ?
O1 Mn2 O6 90.86(10) 6 . ?
O1 Mn2 O6 90.86(11) . . ?
N3 Mn2 O6 91.76(10) . . ?
N3 Mn2 O6 91.76(10) 6 . ?
O5 Mn2 O6 179.61(14) . . ?
O4 S1 C14 106.12(17) . 6 ?
O4 S1 C14 106.12(17) . . ?
C14 S1 C14 98.1(3) 6 . ?
O5 S2 C15 105.15(13) . 6 ?
O5 S2 C15 105.15(13) . . ?
C15 S2 C15 98.4(2) 6 . ?
C13 O1 Mn2 124.45(18) . . ?
C16 O2 Mn1 111.8(3) . . ?
Mn2 O6 H5 107.4 . . ?
S1 O4 Mn1 129.21(18) . . ?
S2 O5 Mn2 128.45(17) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Mn1 126.1(2) . . ?
C5 N1 Mn1 114.28(18) . . ?
C6 N2 N3 104.8(2) . . ?
C6 N2 Mn1 115.61(18) . . ?
N3 N2 Mn1 138.61(19) . . ?
C7 N3 N2 106.5(2) . . ?
C7 N3 Mn2 125.02(19) . . ?
N2 N3 Mn2 128.37(19) . . ?
C6 N4 C7 102.0(2) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 122.4(3) . . ?
N2 C6 N4 114.5(3) . . ?
N2 C6 C5 119.6(3) . . ?
N4 C6 C5 125.9(3) . . ?
N3 C7 N4 112.2(2) . . ?
N3 C7 C8 122.9(3) . . ?
N4 C7 C8 124.9(3) . . ?
C13 C8 C9 119.7(3) . . ?
C13 C8 C7 120.4(3) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
O1 C13 C8 122.8(3) . . ?
O1 C13 C12 119.1(3) . . ?
C8 C13 C12 118.0(3) . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O2 122.5(4) . . ?
O3 C16 C17 119.4(4) . . ?
O2 C16 C17 118.1(4) . . ?
C17 C17 C16 119.8(5) 5_656 . ?
C17 C17 H17A 107.4 5_656 . ?
C16 C17 H17A 107.4 . . ?
C17 C17 H17B 107.4 5_656 . ?
C16 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
H7A O7 H7B 117.4 . . ?
H9A O9 H9B 118.5 . . ?
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
Mn1 O2 2.142(3) . ?
Mn1 N2 2.230(2) 6 ?
Mn1 N2 2.230(2) . ?
Mn1 N1 2.305(3) . ?
Mn1 N1 2.305(3) 6 ?
Mn1 O4 2.314(3) . ?
Mn2 O1 1.888(2) 6 ?
Mn2 O1 1.888(2) . ?
Mn2 N3 2.017(2) . ?
Mn2 N3 2.017(2) 6 ?
Mn2 O5 2.237(3) . ?
Mn2 O6 2.238(4) . ?
S1 O4 1.498(3) . ?
S1 C14 1.765(5) 6 ?
S1 C14 1.765(5) . ?
S2 O5 1.522(3) . ?
S2 C15 1.782(3) 6 ?
S2 C15 1.782(3) . ?
O1 C13 1.332(4) . ?
O2 C16 1.278(5) . ?
O3 C16 1.237(6) . ?
O6 H5 0.8636 . ?
N1 C1 1.334(4) . ?
N1 C5 1.350(4) . ?
N2 C6 1.328(4) . ?
N2 N3 1.370(3) . ?
N3 C7 1.345(4) . ?
N4 C6 1.342(4) . ?
N4 C7 1.349(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.475(4) . ?
C7 C8 1.463(4) . ?
C8 C13 1.402(4) . ?
C8 C9 1.402(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(4) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.504(6) . ?
C17 C17 1.449(10) 5_656 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O7 H7A 0.8489 . ?
O7 H7B 0.8484 . ?
O8 H8A 0.8479 . ?
O9 H9A 0.8418 . ?
O9 H9B 0.8404 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn2 O1 C13 131.0(2) 6 . . . ?
N3 Mn2 O1 C13 -46.4(2) . . . . ?
N3 Mn2 O1 C13 82.3(17) 6 . . . ?
O5 Mn2 O1 C13 41.6(2) . . . . ?
O6 Mn2 O1 C13 -138.1(2) . . . . ?
N2 Mn1 O2 C16 -137.69(6) 6 . . . ?
N2 Mn1 O2 C16 137.69(6) . . . . ?
N1 Mn1 O2 C16 63.55(7) . . . . ?
N1 Mn1 O2 C16 -63.55(7) 6 . . . ?
O4 Mn1 O2 C16 0.000(1) . . . . ?
C14 S1 O4 Mn1 -128.15(18) 6 . . . ?
C14 S1 O4 Mn1 128.15(18) . . . . ?
O2 Mn1 O4 S1 0.000(1) . . . . ?
N2 Mn1 O4 S1 138.46(6) 6 . . . ?
N2 Mn1 O4 S1 -138.46(6) . . . . ?
N1 Mn1 O4 S1 -65.50(7) . . . . ?
N1 Mn1 O4 S1 65.50(7) 6 . . . ?
C15 S2 O5 Mn2 128.36(12) 6 . . . ?
C15 S2 O5 Mn2 -128.36(12) . . . . ?
O1 Mn2 O5 S2 -45.64(7) 6 . . . ?
O1 Mn2 O5 S2 45.64(7) . . . . ?
N3 Mn2 O5 S2 132.12(7) . . . . ?
N3 Mn2 O5 S2 -132.12(7) 6 . . . ?
O6 Mn2 O5 S2 180.00(2) . . . . ?
O2 Mn1 N1 C1 -86.3(3) . . . . ?
N2 Mn1 N1 C1 144.1(2) 6 . . . ?
N2 Mn1 N1 C1 175.6(3) . . . . ?
N1 Mn1 N1 C1 19.0(3) 6 . . . ?
O4 Mn1 N1 C1 82.9(3) . . . . ?
O2 Mn1 N1 C5 112.4(2) . . . . ?
N2 Mn1 N1 C5 -17.3(3) 6 . . . ?
N2 Mn1 N1 C5 14.3(2) . . . . ?
N1 Mn1 N1 C5 -142.39(16) 6 . . . ?
O4 Mn1 N1 C5 -78.5(2) . . . . ?
O2 Mn1 N2 C6 -106.0(2) . . . . ?
N2 Mn1 N2 C6 155.04(16) 6 . . . ?
N1 Mn1 N2 C6 -10.82(19) . . . . ?
N1 Mn1 N2 C6 124.7(2) 6 . . . ?
O4 Mn1 N2 C6 66.1(2) . . . . ?
O2 Mn1 N2 N3 87.5(3) . . . . ?
N2 Mn1 N2 N3 -11.5(3) 6 . . . ?
N1 Mn1 N2 N3 -177.3(3) . . . . ?
N1 Mn1 N2 N3 -41.8(4) 6 . . . ?
O4 Mn1 N2 N3 -100.5(3) . . . . ?
C6 N2 N3 C7 0.5(3) . . . . ?
Mn1 N2 N3 C7 167.9(2) . . . . ?
C6 N2 N3 Mn2 -176.07(19) . . . . ?
Mn1 N2 N3 Mn2 -8.6(4) . . . . ?
O1 Mn2 N3 C7 -21.3(17) 6 . . . ?
O1 Mn2 N3 C7 27.5(2) . . . . ?
N3 Mn2 N3 C7 -149.80(19) 6 . . . ?
O5 Mn2 N3 C7 -62.0(2) . . . . ?
O6 Mn2 N3 C7 118.3(2) . . . . ?
O1 Mn2 N3 N2 154.6(15) 6 . . . ?
O1 Mn2 N3 N2 -156.6(2) . . . . ?
N3 Mn2 N3 N2 26.1(3) 6 . . . ?
O5 Mn2 N3 N2 113.9(2) . . . . ?
O6 Mn2 N3 N2 -65.8(2) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
Mn1 N1 C1 C2 -159.1(3) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C1 N1 C5 C4 -0.7(4) . . . . ?
Mn1 N1 C5 C4 162.5(2) . . . . ?
C1 N1 C5 C6 -178.7(3) . . . . ?
Mn1 N1 C5 C6 -15.6(3) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
C3 C4 C5 C6 177.1(3) . . . . ?
N3 N2 C6 N4 -0.1(3) . . . . ?
Mn1 N2 C6 N4 -170.91(18) . . . . ?
N3 N2 C6 C5 177.6(2) . . . . ?
Mn1 N2 C6 C5 6.8(3) . . . . ?
C7 N4 C6 N2 -0.3(3) . . . . ?
C7 N4 C6 C5 -177.8(3) . . . . ?
N1 C5 C6 N2 6.3(4) . . . . ?
C4 C5 C6 N2 -171.7(3) . . . . ?
N1 C5 C6 N4 -176.3(3) . . . . ?
C4 C5 C6 N4 5.7(5) . . . . ?
N2 N3 C7 N4 -0.7(3) . . . . ?
Mn2 N3 C7 N4 175.98(18) . . . . ?
N2 N3 C7 C8 180.0(3) . . . . ?
Mn2 N3 C7 C8 -3.3(4) . . . . ?
C6 N4 C7 N3 0.6(3) . . . . ?
C6 N4 C7 C8 179.9(3) . . . . ?
N3 C7 C8 C13 -16.7(4) . . . . ?
N4 C7 C8 C13 164.1(3) . . . . ?
N3 C7 C8 C9 163.6(3) . . . . ?
N4 C7 C8 C9 -15.6(5) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
Mn2 O1 C13 C8 41.7(4) . . . . ?
Mn2 O1 C13 C12 -139.7(3) . . . . ?
C9 C8 C13 O1 177.9(3) . . . . ?
C7 C8 C13 O1 -1.8(4) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
C7 C8 C13 C12 179.6(3) . . . . ?
C11 C12 C13 O1 -177.4(3) . . . . ?
C11 C12 C13 C8 1.3(5) . . . . ?
Mn1 O2 C16 O3 0.0 . . . . ?
Mn1 O2 C16 C17 180.0 . . . . ?
O3 C16 C17 C17 180.0 . . . 5_656 ?
O2 C16 C17 C17 0.000(1) . . . 5_656 ?
