#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180487 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/56/7215696.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_7215696
loop_
_publ_author_name
'He, Yuan-Chun'
'Guo, Jiao'
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Syntheses of two coordination polymers with rutile-type topology and the
 single-crystal-to-single-crystal transformation of Mg(ii) complex induced
 by methanol
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4210
_journal_paper_doi               10.1039/c3ce42660b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H10 Mn N2 O5'
_chemical_formula_sum            'C12 H10 Mn N2 O5'
_chemical_formula_weight         317.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.633(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9165(6)
_cell_length_b                   13.0528(7)
_cell_length_c                   10.9693(7)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.3298
_cell_measurement_theta_min      2.9647
_cell_volume                     1390.68(15)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.42
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         13119
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.4083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                6676
_reflns_number_total             13119
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42660b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1390.68(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7215696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Mn1 Mn 0.12446(9) 0.11153(8) 0.25318(9) 0.01880(11) Uani 1 1 d .
Mn2 Mn 0.62643(9) 0.11244(8) 0.24822(9) 0.01871(10) Uani 1 1 d .
C1 C 0.4097(5) 0.0143(5) 0.4009(5) 0.0221(11) Uani 1 1 d .
C2 C 0.3992(6) -0.0770(5) 0.4810(5) 0.0217(10) Uani 1 1 d .
C3 C 0.4012(5) -0.1755(5) 0.4359(4) 0.0388(11) Uani 1 1 d .
H3 H 0.4075 -0.1869 0.3536 0.047 Uiso 1 1 calc R
C4 C 0.3937(6) -0.2559(5) 0.5136(5) 0.0395(11) Uani 1 1 d .
H4 H 0.3922 -0.3219 0.4813 0.047 Uiso 1 1 calc R
C5 C 0.3878(5) -0.1513(5) 0.6769(4) 0.0365(10) Uani 1 1 d .
H5 H 0.3847 -0.1424 0.7604 0.044 Uiso 1 1 calc R
C6 C 0.3918(5) -0.0667(5) 0.6042(4) 0.0380(11) Uani 1 1 d .
H6 H 0.3894 -0.0016 0.6384 0.046 Uiso 1 1 calc R
C7 C -0.0912(5) 0.0141(5) 0.4038(5) 0.0212(10) Uani 1 1 d .
C8 C -0.0985(5) -0.0764(5) 0.4868(5) 0.0193(9) Uani 1 1 d .
C9 C 0.0188(4) -0.1343(5) 0.5329(4) 0.0290(9) Uani 1 1 d .
H9 H 0.1029 -0.1172 0.5132 0.035 Uiso 1 1 calc R
C10 C 0.0082(4) -0.2160(5) 0.6071(4) 0.0315(9) Uani 1 1 d .
H10 H 0.0865 -0.2547 0.6372 0.038 Uiso 1 1 calc R
C11 C -0.2181(4) -0.1867(5) 0.5997(5) 0.0368(11) Uani 1 1 d .
H11 H -0.2991 -0.2046 0.6247 0.044 Uiso 1 1 calc R
C12 C -0.2196(4) -0.1034(5) 0.5248(5) 0.0337(10) Uani 1 1 d .
H12 H -0.2996 -0.0654 0.4996 0.040 Uiso 1 1 calc R
C13 C 0.3441(5) 0.2091(6) 0.1015(5) 0.0234(11) Uani 1 1 d .
C14 C 0.3496(6) 0.3009(6) 0.0190(6) 0.0275(12) Uani 1 1 d .
C15 C 0.3366(6) 0.3992(5) 0.0643(4) 0.0380(11) Uani 1 1 d .
H15 H 0.3225 0.4089 0.1447 0.046 Uiso 1 1 calc R
C16 C 0.3450(5) 0.4821(5) -0.0120(4) 0.0366(10) Uani 1 1 d .
H16 H 0.3405 0.5475 0.0206 0.044 Uiso 1 1 calc R
C17 C 0.3691(5) 0.3775(5) -0.1720(4) 0.0352(10) Uani 1 1 d .
H17 H 0.3764 0.3689 -0.2546 0.042 Uiso 1 1 calc R
C18 C 0.3691(5) 0.2913(5) -0.0998(4) 0.0368(10) Uani 1 1 d .
H18 H 0.3823 0.2270 -0.1319 0.044 Uiso 1 1 calc R
C19 C 0.8417(5) 0.2102(5) 0.0972(5) 0.0235(11) Uani 1 1 d .
C20 C 0.8461(6) 0.2976(5) 0.0074(6) 0.0250(11) Uani 1 1 d .
C21 C 0.7352(4) 0.3587(5) -0.0295(4) 0.0308(9) Uani 1 1 d .
H21 H 0.6531 0.3449 -0.0040 0.037 Uiso 1 1 calc R
C22 C 0.7452(4) 0.4422(5) -0.1058(4) 0.0333(10) Uani 1 1 d .
H22 H 0.6674 0.4825 -0.1316 0.040 Uiso 1 1 calc R
C24 C 0.9684(5) 0.4044(5) -0.1100(5) 0.0368(11) Uani 1 1 d .
H24 H 1.0486 0.4175 -0.1390 0.044 Uiso 1 1 calc R
C25 C 0.9646(4) 0.3204(5) -0.0330(5) 0.0352(10) Uani 1 1 d .
H25 H 1.0424 0.2797 -0.0089 0.042 Uiso 1 1 calc R
N1 N 0.3884(5) -0.2450(5) 0.6325(5) 0.0305(11) Uani 1 1 d .
N2 N -0.1086(5) -0.2427(4) 0.6382(5) 0.0274(10) Uani 1 1 d .
N3 N 0.3593(5) 0.4733(5) -0.1302(5) 0.0276(10) Uani 1 1 d .
N4 N 0.8599(5) 0.4677(5) -0.1441(5) 0.0265(10) Uani 1 1 d .
O1 O 0.5140(4) 0.0194(4) 0.3541(4) 0.0293(9) Uani 1 1 d .
O2 O 0.3148(4) 0.0789(4) 0.3866(4) 0.0292(9) Uani 1 1 d .
O3 O 0.0170(4) 0.0261(4) 0.3669(5) 0.0329(10) Uani 1 1 d .
O4 O -0.1942(4) 0.0722(4) 0.3806(4) 0.0286(9) Uani 1 1 d .
O5 O 0.2380(5) 0.2051(5) 0.1448(5) 0.0372(11) Uani 1 1 d .
O6 O 0.4419(4) 0.1499(5) 0.1148(4) 0.0353(11) Uani 1 1 d .
O7 O 0.7324(4) 0.2067(4) 0.1385(5) 0.0296(9) Uani 1 1 d .
O8 O 0.9405(4) 0.1522(4) 0.1184(4) 0.0321(10) Uani 1 1 d .
O1W O 0.9546(15) 0.1024(8) -0.2435(9) 0.287(9) Uani 1 1 d .
O2W O 0.2529(8) -0.3908(8) 0.2518(6) 0.138(3) 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'
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
O3 Mn1 O8 94.38(18) . 1_455
O3 Mn1 O5 176.9(3) . .
O8 Mn1 O5 86.96(19) 1_455 .
O3 Mn1 O2 88.41(18) . .
O8 Mn1 O2 176.7(3) 1_455 .
O5 Mn1 O2 90.17(18) . .
O3 Mn1 N4 88.3(2) . 2_645
O8 Mn1 N4 88.9(2) 1_455 2_645
O5 Mn1 N4 94.5(2) . 2_645
O2 Mn1 N4 92.92(18) . 2_645
O3 Mn1 N2 92.1(2) . 2_556
O8 Mn1 N2 90.8(2) 1_455 2_556
O5 Mn1 N2 85.1(2) . 2_556
O2 Mn1 N2 87.34(18) . 2_556
N4 Mn1 N2 179.5(3) 2_645 2_556
O4 Mn2 O7 95.07(17) 1_655 .
O4 Mn2 O1 86.82(18) 1_655 .
O7 Mn2 O1 178.1(2) . .
O4 Mn2 O6 178.6(3) 1_655 .
O7 Mn2 O6 86.19(19) . .
O1 Mn2 O6 91.92(18) . .
O4 Mn2 N3 93.01(19) 1_655 2_645
O7 Mn2 N3 92.6(2) . 2_645
O1 Mn2 N3 87.4(2) . 2_645
O6 Mn2 N3 86.3(2) . 2_645
O4 Mn2 N1 87.24(19) 1_655 2_656
O7 Mn2 N1 87.1(2) . 2_656
O1 Mn2 N1 92.9(2) . 2_656
O6 Mn2 N1 93.4(2) . 2_656
N3 Mn2 N1 179.7(3) 2_645 2_656
O1 C1 O2 125.3(6) . .
O1 C1 C2 116.5(5) . .
O2 C1 C2 118.1(5) . .
C6 C2 C3 116.8(6) . .
C6 C2 C1 121.5(6) . .
C3 C2 C1 121.6(5) . .
C4 C3 C2 119.2(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N1 C4 C3 123.5(5) . .
N1 C4 H4 118.3 . .
C3 C4 H4 118.3 . .
N1 C5 C6 122.2(5) . .
N1 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C2 120.5(5) . .
C5 C6 H6 119.8 . .
C2 C6 H6 119.8 . .
O3 C7 O4 125.7(5) . .
O3 C7 C8 116.8(5) . .
O4 C7 C8 117.5(5) . .
C12 C8 C9 117.5(5) . .
C12 C8 C7 122.0(5) . .
C9 C8 C7 120.5(5) . .
C10 C9 C8 118.9(4) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
N2 C10 C9 122.7(5) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.7 . .
N2 C11 C12 123.3(5) . .
N2 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C8 118.5(5) . .
C11 C12 H12 120.7 . .
C8 C12 H12 120.7 . .
O6 C13 O5 129.8(6) . .
O6 C13 C14 116.6(5) . .
O5 C13 C14 113.6(5) . .
C18 C14 C15 117.9(6) . .
C18 C14 C13 122.0(6) . .
C15 C14 C13 120.1(6) . .
C16 C15 C14 119.1(5) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
N3 C16 C15 123.4(5) . .
N3 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
N3 C17 C18 123.9(5) . .
N3 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C14 C18 C17 119.5(5) . .
C14 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
O8 C19 O7 128.6(6) . .
O8 C19 C20 117.6(5) . .
O7 C19 C20 113.7(5) . .
C21 C20 C25 118.3(6) . .
C21 C20 C19 120.7(5) . .
C25 C20 C19 120.9(5) . .
C20 C21 C22 119.3(5) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
N4 C22 C21 123.7(4) . .
N4 C22 H22 118.1 . .
C21 C22 H22 118.1 . .
N4 C24 C25 122.3(5) . .
N4 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C20 C25 C24 119.9(5) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C5 N1 C4 117.9(5) . .
C5 N1 Mn2 122.4(4) . 2_646
C4 N1 Mn2 119.6(5) . 2_646
C11 N2 C10 119.0(5) . .
C11 N2 Mn1 119.9(4) . 2_546
C10 N2 Mn1 121.0(4) . 2_546
C16 N3 C17 116.1(5) . .
C16 N3 Mn2 121.3(4) . 2_655
C17 N3 Mn2 122.6(4) . 2_655
C22 N4 C24 116.4(5) . .
C22 N4 Mn1 122.1(4) . 2_655
C24 N4 Mn1 121.5(4) . 2_655
C1 O1 Mn2 145.1(4) . .
C1 O2 Mn1 137.9(4) . .
C7 O3 Mn1 146.9(4) . .
C7 O4 Mn2 145.4(4) . 1_455
C13 O5 Mn1 143.9(5) . .
C13 O6 Mn2 140.1(5) . .
C19 O7 Mn2 141.4(4) . .
C19 O8 Mn1 144.4(5) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.115(5) .
Mn1 O8 2.170(4) 1_455
Mn1 O5 2.170(5) .
Mn1 O2 2.184(4) .
Mn1 N4 2.249(6) 2_645
Mn1 N2 2.268(6) 2_556
Mn2 O4 2.123(4) 1_655
Mn2 O7 2.139(5) .
Mn2 O1 2.142(5) .
Mn2 O6 2.156(4) .
Mn2 N3 2.251(6) 2_645
Mn2 N1 2.296(6) 2_656
C1 O1 1.246(7) .
C1 O2 1.250(7) .
C1 C2 1.496(8) .
C2 C6 1.376(7) .
C2 C3 1.379(9) .
C3 C4 1.364(6) .
C3 H3 0.9300 .
C4 N1 1.323(7) .
C4 H4 0.9300 .
C5 N1 1.317(9) .
C5 C6 1.368(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O3 1.231(6) .
C7 O4 1.256(7) .
C7 C8 1.503(8) .
C8 C12 1.392(7) .
C8 C9 1.393(7) .
C9 C10 1.359(6) .
C9 H9 0.9300 .
C10 N2 1.318(7) .
C10 H10 0.9300 .
C11 N2 1.307(7) .
C11 C12 1.360(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O6 1.226(8) .
C13 O5 1.240(7) .
C13 C14 1.510(9) .
C14 C18 1.361(8) .
C14 C15 1.390(9) .
C15 C16 1.381(6) .
C15 H15 0.9300 .
C16 N3 1.338(7) .
C16 H16 0.9300 .
C17 N3 1.342(8) .
C17 C18 1.376(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O8 1.223(7) .
C19 O7 1.257(7) .
C19 C20 1.514(9) .
C20 C21 1.353(8) .
C20 C25 1.369(7) .
C21 C22 1.390(6) .
C21 H21 0.9300 .
C22 N4 1.331(7) .
C22 H22 0.9300 .
C24 N4 1.348(7) .
C24 C25 1.389(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
N1 Mn2 2.296(6) 2_646
N2 Mn1 2.268(6) 2_546
N3 Mn2 2.251(6) 2_655
N4 Mn1 2.249(6) 2_655
O4 Mn2 2.123(4) 1_455
O8 Mn1 2.170(4) 1_655
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
O1 C1 C2 C6 119.8(6) . .
O2 C1 C2 C6 -59.9(7) . .
O1 C1 C2 C3 -58.0(7) . .
O2 C1 C2 C3 122.4(6) . .
C6 C2 C3 C4 1.0(8) . .
C1 C2 C3 C4 178.9(5) . .
C2 C3 C4 N1 -2.0(8) . .
N1 C5 C6 C2 -1.3(8) . .
C3 C2 C6 C5 0.5(8) . .
C1 C2 C6 C5 -177.3(5) . .
O3 C7 C8 C12 -173.8(6) . .
O4 C7 C8 C12 7.9(8) . .
O3 C7 C8 C9 8.8(8) . .
O4 C7 C8 C9 -169.5(5) . .
C12 C8 C9 C10 2.9(8) . .
C7 C8 C9 C10 -179.6(5) . .
C8 C9 C10 N2 -0.5(8) . .
N2 C11 C12 C8 0.2(8) . .
C9 C8 C12 C11 -2.8(8) . .
C7 C8 C12 C11 179.8(5) . .
O6 C13 C14 C18 54.2(8) . .
O5 C13 C14 C18 -125.1(6) . .
O6 C13 C14 C15 -124.8(7) . .
O5 C13 C14 C15 55.9(7) . .
C18 C14 C15 C16 -0.5(8) . .
C13 C14 C15 C16 178.6(5) . .
C14 C15 C16 N3 2.9(8) . .
C15 C14 C18 C17 -2.9(8) . .
C13 C14 C18 C17 178.1(5) . .
N3 C17 C18 C14 4.3(8) . .
O8 C19 C20 C21 173.6(6) . .
O7 C19 C20 C21 -5.0(9) . .
O8 C19 C20 C25 -10.1(9) . .
O7 C19 C20 C25 171.2(6) . .
C25 C20 C21 C22 -0.4(8) . .
C19 C20 C21 C22 176.0(5) . .
C20 C21 C22 N4 -1.3(8) . .
C21 C20 C25 C24 -0.1(9) . .
C19 C20 C25 C24 -176.4(5) . .
N4 C24 C25 C20 2.3(9) . .
C6 C5 N1 C4 0.4(8) . .
C6 C5 N1 Mn2 -177.6(4) . 2_646
C3 C4 N1 C5 1.3(9) . .
C3 C4 N1 Mn2 179.3(4) . 2_646
C12 C11 N2 C10 2.4(9) . .
C12 C11 N2 Mn1 -173.9(4) . 2_546
C9 C10 N2 C11 -2.3(8) . .
C9 C10 N2 Mn1 174.1(4) . 2_546
C15 C16 N3 C17 -1.8(8) . .
C15 C16 N3 Mn2 -179.6(4) . 2_655
C18 C17 N3 C16 -1.9(8) . .
C18 C17 N3 Mn2 175.9(4) . 2_655
C21 C22 N4 C24 3.3(8) . .
C21 C22 N4 Mn1 -174.4(4) . 2_655
C25 C24 N4 C22 -3.7(9) . .
C25 C24 N4 Mn1 173.9(4) . 2_655
O2 C1 O1 Mn2 6.0(11) . .
C2 C1 O1 Mn2 -173.7(5) . .
O4 Mn2 O1 C1 134.6(7) 1_655 .
O7 Mn2 O1 C1 -42(9) . .
O6 Mn2 O1 C1 -46.0(7) . .
N3 Mn2 O1 C1 -132.2(7) 2_645 .
N1 Mn2 O1 C1 47.6(7) 2_656 .
O1 C1 O2 Mn1 85.9(8) . .
C2 C1 O2 Mn1 -94.4(7) . .
O3 Mn1 O2 C1 94.0(6) . .
O8 Mn1 O2 C1 -118(4) 1_455 .
O5 Mn1 O2 C1 -88.8(6) . .
N4 Mn1 O2 C1 5.8(7) 2_645 .
N2 Mn1 O2 C1 -173.8(6) 2_556 .
O4 C7 O3 Mn1 -6.3(13) . .
C8 C7 O3 Mn1 175.5(6) . .
O8 Mn1 O3 C7 -28.7(9) 1_455 .
O5 Mn1 O3 C7 87(5) . .
O2 Mn1 O3 C7 149.6(9) . .
N4 Mn1 O3 C7 -117.5(9) 2_645 .
N2 Mn1 O3 C7 62.3(9) 2_556 .
O3 C7 O4 Mn2 81.1(9) . 1_455
C8 C7 O4 Mn2 -100.7(7) . 1_455
O6 C13 O5 Mn1 -4.8(13) . .
C14 C13 O5 Mn1 174.3(6) . .
O3 Mn1 O5 C13 107(5) . .
O8 Mn1 O5 C13 -137.4(8) 1_455 .
O2 Mn1 O5 C13 44.2(8) . .
N4 Mn1 O5 C13 -48.7(8) 2_645 .
N2 Mn1 O5 C13 131.5(8) 2_556 .
O5 C13 O6 Mn2 -79.3(10) . .
C14 C13 O6 Mn2 101.5(7) . .
O4 Mn2 O6 C13 108(11) 1_655 .
O7 Mn2 O6 C13 -97.9(7) . .
O1 Mn2 O6 C13 81.9(7) . .
N3 Mn2 O6 C13 169.2(7) 2_645 .
N1 Mn2 O6 C13 -11.0(8) 2_656 .
O8 C19 O7 Mn2 -5.7(12) . .
C20 C19 O7 Mn2 172.8(5) . .
O4 Mn2 O7 C19 39.8(7) 1_655 .
O1 Mn2 O7 C19 -143(9) . .
O6 Mn2 O7 C19 -139.6(7) . .
N3 Mn2 O7 C19 -53.4(7) 2_645 .
N1 Mn2 O7 C19 126.8(7) 2_656 .
O7 C19 O8 Mn1 -78.1(10) . 1_655
C20 C19 O8 Mn1 103.5(8) . 1_655
