#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/15/2221541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221541
loop_
_publ_author_name
'Wang, Hai-Dong'
'Li, Min-Min'
'He, Hong-Yin'
'Jiang, Fu-Bin'
_publ_section_title
;
 Poly[bis(μ₃-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(II)]
;
_journal_coeditor_code           WM2223
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m416
_journal_paper_doi               10.1107/S1600536809009052
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 (C8 H3 N O6)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C40 H22 Mn2 N6 O12'
_chemical_formula_sum            'C40 H22 Mn2 N6 O12'
_chemical_formula_weight         888.52
_chemical_name_systematic
;
Poly[bis(μ₃-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(II)]
;
_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           SHELXL97
_cell_angle_alpha                104.0520(10)
_cell_angle_beta                 102.6330(10)
_cell_angle_gamma                110.4600(10)
_cell_formula_units_Z            2
_cell_length_a                   10.06020(10)
_cell_length_b                   14.3435(2)
_cell_length_c                   14.6637(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     1812.70(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19255
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0319P)²+1.1304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                5771
_reflns_number_total             6733
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1812.69(4)
_cod_database_code               2221541
_cod_database_fobs_code          2221541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O6 -0.38999(16) 0.07873(13) 0.39068(12) 0.0419(4) Uani d . 1 . .
O O12 0.48532(16) 0.06651(13) 0.14855(12) 0.0448(4) Uani d . 1 . .
O O10 0.0320(2) -0.28100(15) 0.00966(16) 0.0681(6) Uani d . 1 . .
O O9 -0.1856(2) -0.28002(15) -0.02566(18) 0.0761(7) Uani d . 1 . .
C C40 -0.2137(2) 0.40567(17) 0.18610(17) 0.0376(5) Uani d . 1 . .
C C39 -0.3176(2) 0.33731(19) 0.08772(17) 0.0389(5) Uani d . 1 . .
C C38 -0.4691(3) 0.1676(2) -0.02115(18) 0.0501(6) Uani d . 1 . .
H H38 -0.5058 0.0946 -0.0358 0.060 Uiso calc R 1 . .
C C37 -0.5213(3) 0.2053(3) -0.0939(2) 0.0665(9) Uani d . 1 . .
H H37 -0.5929 0.1580 -0.1552 0.080 Uiso calc R 1 . .
C C36 -0.4671(3) 0.3113(3) -0.0749(2) 0.0695(9) Uani d . 1 . .
H H36 -0.4999 0.3370 -0.1236 0.083 Uiso calc R 1 . .
Mn Mn1 0.50277(3) 0.18469(2) 0.40921(2) 0.02943(9) Uani d . 1 . .
Mn Mn2 -0.28274(3) 0.18118(3) 0.19550(2) 0.03242(9) Uani d . 1 . .
O O5 -0.22209(16) 0.19531(12) 0.35061(11) 0.0364(3) Uani d . 1 . .
O O11 0.46448(15) 0.19055(12) 0.26097(11) 0.0372(4) Uani d . 1 . .
O O1 0.28394(16) 0.18994(12) 0.41974(13) 0.0444(4) Uani d . 1 . .
O O8 -0.04288(18) 0.19540(13) 0.18704(14) 0.0502(4) Uani d . 1 . .
N N5 -0.18114(19) 0.35909(14) 0.25249(13) 0.0350(4) Uani d . 1 . .
C C14 0.0582(2) 0.03847(16) 0.38410(14) 0.0278(4) Uani d . 1 . .
N N1 0.60980(19) 0.36391(14) 0.47322(15) 0.0375(4) Uani d . 1 . .
C C17 -0.2442(2) -0.05564(16) 0.36682(15) 0.0314(5) Uani d . 1 . .
H H17 -0.3447 -0.0876 0.3619 0.038 Uiso calc R 1 . .
O O2 0.29375(16) 0.03586(12) 0.38289(13) 0.0439(4) Uani d . 1 . .
C C22 -0.0057(2) 0.03872(16) 0.13375(14) 0.0286(4) Uani d . 1 . .
C C24 0.2403(2) 0.04240(16) 0.14906(14) 0.0286(4) Uani d . 1 . .
N N2 0.61892(19) 0.23126(13) 0.57383(13) 0.0336(4) Uani d . 1 . .
C C19 -0.0278(2) 0.09562(16) 0.38222(15) 0.0281(4) Uani d . 1 . .
H H19 0.0160 0.1661 0.3867 0.034 Uiso calc R 1 . .
C C21 -0.1018(2) 0.09678(18) 0.15297(15) 0.0330(5) Uani d . 1 . .
C C15 -0.0072(2) -0.06723(16) 0.37599(15) 0.0313(4) Uani d . 1 . .
H H15 0.0485 -0.1071 0.3763 0.038 Uiso calc R 1 . .
C C18 -0.1786(2) 0.04910(16) 0.37374(14) 0.0283(4) Uani d . 1 . .
C C27 -0.0717(2) -0.06970(17) 0.08307(15) 0.0321(5) Uani d . 1 . .
H H27 -0.1756 -0.1082 0.0612 0.038 Uiso calc R 1 . .
C C26 0.0202(2) -0.11973(16) 0.06560(15) 0.0315(4) Uani d . 1 . .
C C25 0.1751(2) -0.06559(17) 0.09654(15) 0.0315(5) Uani d . 1 . .
H H25 0.2340 -0.1010 0.0824 0.038 Uiso calc R 1 . .
O O7 -0.23937(16) 0.04323(13) 0.13500(13) 0.0472(4) Uani d . 1 . .
C C16 -0.1575(2) -0.11164(16) 0.36741(15) 0.0311(4) Uani d . 1 . .
C C13 0.2228(2) 0.09112(17) 0.39602(15) 0.0311(5) Uani d . 1 . .
C C23 0.1499(2) 0.09427(16) 0.16730(14) 0.0291(4) Uani d . 1 . .
H H23 0.1942 0.1670 0.2024 0.035 Uiso calc R 1 . .
C C32 -0.1522(3) 0.51645(19) 0.2104(2) 0.0501(6) Uani d . 1 . .
C C11 0.6698(2) 0.33550(17) 0.62839(17) 0.0367(5) Uani d . 1 . .
C C28 0.4087(2) 0.10391(17) 0.18864(16) 0.0330(5) Uani d . 1 . .
C C20 -0.2706(2) 0.11226(17) 0.37167(15) 0.0313(5) Uani d . 1 . .
N N4 -0.0494(2) -0.23528(16) 0.01253(15) 0.0468(5) Uani d . 1 . .
N N3 -0.2287(2) -0.22294(15) 0.35983(16) 0.0441(5) Uani d . 1 . .
C C12 0.6636(2) 0.40590(17) 0.57451(18) 0.0378(5) Uani d . 1 . .
N N6 -0.3696(2) 0.23105(15) 0.06785(14) 0.0385(4) Uani d . 1 . .
C C10 0.6353(3) 0.1663(2) 0.62129(19) 0.0439(6) Uani d . 1 . .
H H10 0.6012 0.0950 0.5840 0.053 Uiso calc R 1 . .
O O4 -0.3650(2) -0.27042(15) 0.32496(17) 0.0670(6) Uani d . 1 . .
O O3 -0.1460(2) -0.26194(15) 0.39173(19) 0.0714(6) Uani d . 1 . .
C C1 0.6126(3) 0.4296(2) 0.4231(2) 0.0499(6) Uani d . 1 . .
H H1 0.5766 0.4019 0.3538 0.060 Uiso calc R 1 . .
C C4 0.7204(3) 0.51567(18) 0.6283(2) 0.0519(7) Uani d . 1 . .
C C2 0.6685(3) 0.5404(2) 0.4716(3) 0.0638(9) Uani d . 1 . .
H H2 0.6693 0.5846 0.4345 0.077 Uiso calc R 1 . .
C C30 -0.0212(3) 0.5308(2) 0.3741(2) 0.0546(7) Uani d . 1 . .
H H30 0.0433 0.5714 0.4392 0.066 Uiso calc R 1 . .
C C29 -0.0876(3) 0.4210(2) 0.34357(18) 0.0446(6) Uani d . 1 . .
H H29 -0.0652 0.3893 0.3894 0.054 Uiso calc R 1 . .
C C35 -0.3611(3) 0.3823(2) 0.0185(2) 0.0549(7) Uani d . 1 . .
C C7 0.7351(3) 0.3753(2) 0.73312(19) 0.0490(6) Uani d . 1 . .
C C8 0.7495(3) 0.3033(3) 0.7796(2) 0.0589(7) Uani d . 1 . .
H H8 0.7925 0.3266 0.8486 0.071 Uiso calc R 1 . .
C C3 0.7210(3) 0.5818(2) 0.5727(3) 0.0640(9) Uani d . 1 . .
H H3 0.7576 0.6546 0.6050 0.077 Uiso calc R 1 . .
C C31 -0.0517(3) 0.5781(2) 0.3078(2) 0.0567(8) Uani d . 1 . .
H H31 -0.0058 0.6517 0.3268 0.068 Uiso calc R 1 . .
C C9 0.7013(3) 0.1998(2) 0.7248(2) 0.0579(7) Uani d . 1 . .
H H9 0.7119 0.1519 0.7553 0.070 Uiso calc R 1 . .
C C5 0.7804(3) 0.5524(2) 0.7353(2) 0.0667(9) Uani d . 1 . .
H H5 0.8152 0.6242 0.7712 0.080 Uiso calc R 1 . .
C C34 -0.2953(4) 0.4958(3) 0.0461(3) 0.0738(9) Uani d . 1 . .
H H34 -0.3231 0.5260 0.0001 0.089 Uiso calc R 1 . .
C C6 0.7876(3) 0.4866(2) 0.7845(2) 0.0639(8) Uani d . 1 . .
H H6 0.8277 0.5136 0.8538 0.077 Uiso calc R 1 . .
C C33 -0.1950(4) 0.5589(2) 0.1364(3) 0.0714(9) Uani d . 1 . .
H H33 -0.1522 0.6320 0.1513 0.086 Uiso calc R 1 . .
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'
Mn Mn 0.3368 0.7283 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 O6 Mn1 . 1_455 115.68(14) ?
C28 O12 Mn2 . 1_655 112.02(14) ?
N5 C40 C32 . . 122.6(2) ?
N5 C40 C39 . . 117.5(2) ?
C32 C40 C39 . . 119.9(2) ?
N6 C39 C35 . . 123.5(2) ?
N6 C39 C40 . . 117.1(2) ?
C35 C39 C40 . . 119.4(2) ?
N6 C38 C37 . . 122.9(3) ?
N6 C38 H38 . . 118.6 ?
C37 C38 H38 . . 118.6 ?
C36 C37 C38 . . 119.6(3) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C37 C36 C35 . . 119.9(3) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
O6 Mn1 O11 1_655 . 96.15(6) ?
O6 Mn1 N2 1_655 . 85.35(6) ?
O11 Mn1 N2 . . 158.99(6) ?
O6 Mn1 N1 1_655 . 128.76(6) ?
O11 Mn1 N1 . . 89.95(6) ?
N2 Mn1 N1 . . 73.18(7) ?
O6 Mn1 O1 1_655 . 141.93(6) ?
O11 Mn1 O1 . . 94.75(6) ?
N2 Mn1 O1 . . 96.89(6) ?
N1 Mn1 O1 . . 87.53(6) ?
O6 Mn1 O2 1_655 . 84.74(6) ?
O11 Mn1 O2 . . 100.62(6) ?
N2 Mn1 O2 . . 100.39(6) ?
N1 Mn1 O2 . . 143.83(6) ?
O1 Mn1 O2 . . 57.39(5) ?
O6 Mn1 C13 1_655 . 113.37(6) ?
O11 Mn1 C13 . . 97.86(6) ?
N2 Mn1 C13 . . 100.76(6) ?
N1 Mn1 C13 . . 116.04(7) ?
O1 Mn1 C13 . . 28.76(6) ?
O2 Mn1 C13 . . 28.66(6) ?
O5 Mn2 O12 . 1_455 97.51(6) ?
O5 Mn2 O7 . . 98.78(6) ?
O12 Mn2 O7 1_455 . 85.02(6) ?
O5 Mn2 N5 . . 85.80(6) ?
O12 Mn2 N5 1_455 . 130.44(6) ?
O7 Mn2 N5 . . 143.60(6) ?
O5 Mn2 N6 . . 152.61(6) ?
O12 Mn2 N6 1_455 . 83.95(7) ?
O7 Mn2 N6 . . 108.58(7) ?
N5 Mn2 N6 . . 73.03(7) ?
O5 Mn2 O8 . . 93.04(6) ?
O12 Mn2 O8 1_455 . 141.58(6) ?
O7 Mn2 O8 . . 56.82(6) ?
N5 Mn2 O8 . . 86.99(6) ?
N6 Mn2 O8 . . 102.76(7) ?
O5 Mn2 C21 . . 95.56(6) ?
O12 Mn2 C21 1_455 . 113.56(7) ?
O7 Mn2 C21 . . 28.56(6) ?
N5 Mn2 C21 . . 115.28(7) ?
N6 Mn2 C21 . . 108.99(7) ?
O8 Mn2 C21 . . 28.30(6) ?
C20 O5 Mn2 . . 118.39(13) ?
C28 O11 Mn1 . . 118.01(13) ?
C13 O1 Mn1 . . 90.62(12) ?
C21 O8 Mn2 . . 86.27(12) ?
C29 N5 C40 . . 118.1(2) ?
C29 N5 Mn2 . . 125.24(17) ?
C40 N5 Mn2 . . 116.54(14) ?
C19 C14 C15 . . 119.72(18) ?
C19 C14 C13 . . 120.20(18) ?
C15 C14 C13 . . 120.08(18) ?
C1 N1 C12 . . 118.1(2) ?
C1 N1 Mn1 . . 126.84(18) ?
C12 N1 Mn1 . . 114.78(14) ?
C16 C17 C18 . . 118.46(18) ?
C16 C17 H17 . . 120.8 ?
C18 C17 H17 . . 120.8 ?
C13 O2 Mn1 . . 89.73(12) ?
C27 C22 C23 . . 119.70(19) ?
C27 C22 C21 . . 120.40(18) ?
C23 C22 C21 . . 119.90(18) ?
C25 C24 C23 . . 119.88(18) ?
C25 C24 C28 . . 120.45(18) ?
C23 C24 C28 . . 119.65(18) ?
C10 N2 C11 . . 118.2(2) ?
C10 N2 Mn1 . . 126.20(15) ?
C11 N2 Mn1 . . 115.51(14) ?
C14 C19 C18 . . 120.95(19) ?
C14 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
O8 C21 O7 . . 122.0(2) ?
O8 C21 C22 . . 119.48(18) ?
O7 C21 C22 . . 118.48(19) ?
O8 C21 Mn2 . . 65.43(11) ?
O7 C21 Mn2 . . 56.74(11) ?
C22 C21 Mn2 . . 173.29(16) ?
C16 C15 C14 . . 118.16(19) ?
C16 C15 H15 . . 120.9 ?
C14 C15 H15 . . 120.9 ?
C17 C18 C19 . . 119.77(18) ?
C17 C18 C20 . . 119.94(18) ?
C19 C18 C20 . . 120.29(18) ?
C22 C27 C26 . . 118.63(18) ?
C22 C27 H27 . . 120.7 ?
C26 C27 H27 . . 120.7 ?
C25 C26 C27 . . 122.58(19) ?
C25 C26 N4 . . 118.62(19) ?
C27 C26 N4 . . 118.80(19) ?
C26 C25 C24 . . 118.43(19) ?
C26 C25 H25 . . 120.8 ?
C24 C25 H25 . . 120.8 ?
C21 O7 Mn2 . . 94.70(13) ?
C17 C16 C15 . . 122.94(19) ?
C17 C16 N3 . . 117.91(18) ?
C15 C16 N3 . . 119.14(19) ?
O2 C13 O1 . . 122.15(18) ?
O2 C13 C14 . . 119.64(19) ?
O1 C13 C14 . . 118.21(18) ?
O2 C13 Mn1 . . 61.62(11) ?
O1 C13 Mn1 . . 60.62(10) ?
C14 C13 Mn1 . . 177.21(14) ?
C22 C23 C24 . . 120.76(19) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C31 C32 C40 . . 116.7(3) ?
C31 C32 C33 . . 124.4(3) ?
C40 C32 C33 . . 118.9(3) ?
N2 C11 C7 . . 122.2(2) ?
N2 C11 C12 . . 117.1(2) ?
C7 C11 C12 . . 120.6(2) ?
O12 C28 O11 . . 123.81(19) ?
O12 C28 C24 . . 118.37(19) ?
O11 C28 C24 . . 117.83(18) ?
O6 C20 O5 . . 124.43(19) ?
O6 C20 C18 . . 117.77(19) ?
O5 C20 C18 . . 117.80(18) ?
O9 N4 O10 . . 123.5(2) ?
O9 N4 C26 . . 118.1(2) ?
O10 N4 C26 . . 118.4(2) ?
O4 N3 O3 . . 123.7(2) ?
O4 N3 C16 . . 118.8(2) ?
O3 N3 C16 . . 117.42(19) ?
N1 C12 C4 . . 123.1(2) ?
N1 C12 C11 . . 117.88(19) ?
C4 C12 C11 . . 119.0(2) ?
C38 N6 C39 . . 117.6(2) ?
C38 N6 Mn2 . . 126.66(17) ?
C39 N6 Mn2 . . 115.68(14) ?
N2 C10 C9 . . 123.2(2) ?
N2 C10 H10 . . 118.4 ?
C9 C10 H10 . . 118.4 ?
N1 C1 C2 . . 122.2(3) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C4 C12 . . 116.9(3) ?
C3 C4 C5 . . 124.3(3) ?
C12 C4 C5 . . 118.6(3) ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C31 C30 C29 . . 119.0(2) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
N5 C29 C30 . . 123.3(3) ?
N5 C29 H29 . . 118.3 ?
C30 C29 H29 . . 118.3 ?
C39 C35 C36 . . 116.5(3) ?
C39 C35 C34 . . 119.0(3) ?
C36 C35 C34 . . 124.5(3) ?
C8 C7 C11 . . 117.3(2) ?
C8 C7 C6 . . 124.3(3) ?
C11 C7 C6 . . 118.4(3) ?
C9 C8 C7 . . 120.4(3) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C2 C3 C4 . . 120.2(3) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C30 C31 C32 . . 120.2(2) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
C8 C9 C10 . . 118.7(3) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C6 C5 C4 . . 121.9(2) ?
C6 C5 H5 . . 119.0 ?
C4 C5 H5 . . 119.0 ?
C33 C34 C35 . . 121.4(3) ?
C33 C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C5 C6 C7 . . 121.4(3) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C34 C33 C32 . . 121.4(3) ?
C34 C33 H33 . . 119.3 ?
C32 C33 H33 . . 119.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O6 C20 . 1.249(3) ?
O6 Mn1 1_455 2.1498(15) ?
O12 C28 . 1.250(3) ?
O12 Mn2 1_655 2.1652(15) ?
O10 N4 . 1.216(3) ?
O9 N4 . 1.216(3) ?
C40 N5 . 1.353(3) ?
C40 C32 . 1.406(3) ?
C40 C39 . 1.440(3) ?
C39 N6 . 1.357(3) ?
C39 C35 . 1.400(3) ?
C38 N6 . 1.322(3) ?
C38 C37 . 1.393(4) ?
C38 H38 . 0.9300 ?
C37 C36 . 1.355(4) ?
C37 H37 . 0.9300 ?
C36 C35 . 1.405(4) ?
C36 H36 . 0.9300 ?
Mn1 O6 1_655 2.1498(15) y
Mn1 O11 . 2.1508(15) y
Mn1 N2 . 2.2531(18) y
Mn1 N1 . 2.2584(18) y
Mn1 O1 . 2.2661(15) y
Mn1 O2 . 2.2879(15) y
Mn1 C13 . 2.600(2) ?
Mn2 O5 . 2.1608(15) y
Mn2 O12 1_455 2.1652(15) y
Mn2 O7 . 2.1938(16) y
Mn2 N5 . 2.2411(18) y
Mn2 N6 . 2.2697(19) y
Mn2 O8 . 2.3830(16) y
Mn2 C21 . 2.615(2) ?
O5 C20 . 1.261(3) ?
O11 C28 . 1.263(3) ?
O1 C13 . 1.251(3) ?
O8 C21 . 1.242(3) ?
N5 C29 . 1.322(3) ?
C14 C19 . 1.385(3) ?
C14 C15 . 1.388(3) ?
C14 C13 . 1.509(3) ?
N1 C1 . 1.324(3) ?
N1 C12 . 1.359(3) ?
C17 C16 . 1.377(3) ?
C17 C18 . 1.381(3) ?
C17 H17 . 0.9300 ?
O2 C13 . 1.247(2) ?
C22 C27 . 1.383(3) ?
C22 C23 . 1.389(3) ?
C22 C21 . 1.508(3) ?
C24 C25 . 1.383(3) ?
C24 C23 . 1.391(3) ?
C24 C28 . 1.504(3) ?
N2 C10 . 1.323(3) ?
N2 C11 . 1.357(3) ?
C19 C18 . 1.390(3) ?
C19 H19 . 0.9300 ?
C21 O7 . 1.254(3) ?
C15 C16 . 1.383(3) ?
C15 H15 . 0.9300 ?
C18 C20 . 1.505(3) ?
C27 C26 . 1.383(3) ?
C27 H27 . 0.9300 ?
C26 C25 . 1.382(3) ?
C26 N4 . 1.472(3) ?
C25 H25 . 0.9300 ?
C16 N3 . 1.467(3) ?
C23 H23 . 0.9300 ?
C32 C31 . 1.405(4) ?
C32 C33 . 1.426(4) ?
C11 C7 . 1.409(3) ?
C11 C12 . 1.434(3) ?
N3 O4 . 1.216(3) ?
N3 O3 . 1.227(3) ?
C12 C4 . 1.414(3) ?
C10 C9 . 1.399(4) ?
C10 H10 . 0.9300 ?
C1 C2 . 1.415(4) ?
C1 H1 . 0.9300 ?
C4 C3 . 1.392(4) ?
C4 C5 . 1.437(4) ?
C2 C3 . 1.356(4) ?
C2 H2 . 0.9300 ?
C30 C31 . 1.356(4) ?
C30 C29 . 1.384(4) ?
C30 H30 . 0.9300 ?
C29 H29 . 0.9300 ?
C35 C34 . 1.435(4) ?
C7 C8 . 1.399(4) ?
C7 C6 . 1.431(4) ?
C8 C9 . 1.353(4) ?
C8 H8 . 0.9300 ?
C3 H3 . 0.9300 ?
C31 H31 . 0.9300 ?
C9 H9 . 0.9300 ?
C5 C6 . 1.331(4) ?
C5 H5 . 0.9300 ?
C34 C33 . 1.337(5) ?
C34 H34 . 0.9300 ?
C6 H6 . 0.9300 ?
C33 H33 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 O1 2_666 0.9300 2.5000 3.267(4) 140.00 yes
C10 H10 O2 2_656 0.9300 2.5400 3.210(3) 129.00 yes
C29 H29 O5 . 0.9300 2.5100 3.079(3) 119.00 yes
C31 H31 O3 1_565 0.9300 2.3800 2.888(4) 114.00 yes
C38 H38 O7 2_455 0.9300 2.4500 3.121(3) 129.00 yes
C38 H38 O12 2_555 0.9300 2.6000 3.351(3) 139.00 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N5 C40 C39 N6 . . . . -2.9(3) ?
C32 C40 C39 N6 . . . . 178.1(2) ?
N5 C40 C39 C35 . . . . 176.4(2) ?
C32 C40 C39 C35 . . . . -2.6(3) ?
N6 C38 C37 C36 . . . . 1.3(4) ?
C38 C37 C36 C35 . . . . -1.2(5) ?
O12 Mn2 O5 C20 1_455 . . . 40.49(15) ?
O7 Mn2 O5 C20 . . . . -45.60(15) ?
N5 Mn2 O5 C20 . . . . 170.76(15) ?
N6 Mn2 O5 C20 . . . . 131.83(16) ?
O8 Mn2 O5 C20 . . . . -102.49(14) ?
C21 Mn2 O5 C20 . . . . -74.21(15) ?
O6 Mn1 O11 C28 1_655 . . . 47.12(15) ?
N2 Mn1 O11 C28 . . . . 140.16(18) ?
N1 Mn1 O11 C28 . . . . 176.14(15) ?
O1 Mn1 O11 C28 . . . . -96.34(15) ?
O2 Mn1 O11 C28 . . . . -38.66(15) ?
C13 Mn1 O11 C28 . . . . -67.57(15) ?
O6 Mn1 O1 C13 1_655 . . . -8.59(18) ?
O11 Mn1 O1 C13 . . . . 97.70(13) ?
N2 Mn1 O1 C13 . . . . -99.83(13) ?
N1 Mn1 O1 C13 . . . . -172.56(14) ?
O2 Mn1 O1 C13 . . . . -1.89(12) ?
O5 Mn2 O8 C21 . . . . 96.07(13) ?
O12 Mn2 O8 C21 1_455 . . . -10.06(19) ?
O7 Mn2 O8 C21 . . . . -2.43(13) ?
N5 Mn2 O8 C21 . . . . -178.30(14) ?
N6 Mn2 O8 C21 . . . . -106.46(14) ?
C32 C40 N5 C29 . . . . -0.1(3) ?
C39 C40 N5 C29 . . . . -179.0(2) ?
C32 C40 N5 Mn2 . . . . -177.03(17) ?
C39 C40 N5 Mn2 . . . . 4.0(2) ?
O5 Mn2 N5 C29 . . . . 18.08(18) ?
O12 Mn2 N5 C29 1_455 . . . 114.38(18) ?
O7 Mn2 N5 C29 . . . . -81.0(2) ?
N6 Mn2 N5 C29 . . . . -179.51(19) ?
O8 Mn2 N5 C29 . . . . -75.20(18) ?
C21 Mn2 N5 C29 . . . . -76.09(19) ?
O5 Mn2 N5 C40 . . . . -165.19(15) ?
O12 Mn2 N5 C40 1_455 . . . -68.89(17) ?
O7 Mn2 N5 C40 . . . . 95.70(17) ?
N6 Mn2 N5 C40 . . . . -2.78(15) ?
O8 Mn2 N5 C40 . . . . 101.53(15) ?
C21 Mn2 N5 C40 . . . . 100.64(15) ?
O6 Mn1 N1 C1 1_655 . . . 106.59(18) ?
O11 Mn1 N1 C1 . . . . 8.73(18) ?
N2 Mn1 N1 C1 . . . . 176.01(19) ?
O1 Mn1 N1 C1 . . . . -86.03(18) ?
O2 Mn1 N1 C1 . . . . -99.4(2) ?
C13 Mn1 N1 C1 . . . . -90.01(19) ?
O6 Mn1 N1 C12 1_655 . . . -79.94(16) ?
O11 Mn1 N1 C12 . . . . -177.81(14) ?
N2 Mn1 N1 C12 . . . . -10.52(14) ?
O1 Mn1 N1 C12 . . . . 87.43(15) ?
O2 Mn1 N1 C12 . . . . 74.05(18) ?
C13 Mn1 N1 C12 . . . . 83.46(15) ?
O6 Mn1 O2 C13 1_655 . . . 177.74(14) ?
O11 Mn1 O2 C13 . . . . -86.96(13) ?
N2 Mn1 O2 C13 . . . . 93.47(13) ?
N1 Mn1 O2 C13 . . . . 17.82(19) ?
O1 Mn1 O2 C13 . . . . 1.89(12) ?
O6 Mn1 N2 C10 1_655 . . . -40.21(18) ?
O11 Mn1 N2 C10 . . . . -135.3(2) ?
N1 Mn1 N2 C10 . . . . -173.1(2) ?
O1 Mn1 N2 C10 . . . . 101.58(18) ?
O2 Mn1 N2 C10 . . . . 43.56(19) ?
C13 Mn1 N2 C10 . . . . 72.73(19) ?
O6 Mn1 N2 C11 1_655 . . . 143.00(15) ?
O11 Mn1 N2 C11 . . . . 48.0(3) ?
N1 Mn1 N2 C11 . . . . 10.10(14) ?
O1 Mn1 N2 C11 . . . . -75.21(15) ?
O2 Mn1 N2 C11 . . . . -133.23(14) ?
C13 Mn1 N2 C11 . . . . -104.06(15) ?
C15 C14 C19 C18 . . . . 0.9(3) ?
C13 C14 C19 C18 . . . . -178.42(18) ?
Mn2 O8 C21 O7 . . . . 4.2(2) ?
Mn2 O8 C21 C22 . . . . -174.86(17) ?
C27 C22 C21 O8 . . . . -170.9(2) ?
C23 C22 C21 O8 . . . . 9.3(3) ?
C27 C22 C21 O7 . . . . 10.0(3) ?
C23 C22 C21 O7 . . . . -169.81(19) ?
C27 C22 C21 Mn2 . . . . 53.3(13) ?
C23 C22 C21 Mn2 . . . . -126.5(12) ?
O5 Mn2 C21 O8 . . . . -86.09(14) ?
O12 Mn2 C21 O8 1_455 . . . 173.20(13) ?
O7 Mn2 C21 O8 . . . . 175.7(2) ?
N5 Mn2 C21 O8 . . . . 1.88(15) ?
N6 Mn2 C21 O8 . . . . 81.57(14) ?
O5 Mn2 C21 O7 . . . . 98.17(14) ?
O12 Mn2 C21 O7 1_455 . . . -2.53(15) ?
N5 Mn2 C21 O7 . . . . -173.86(13) ?
N6 Mn2 C21 O7 . . . . -94.16(14) ?
O8 Mn2 C21 O7 . . . . -175.7(2) ?
O5 Mn2 C21 C22 . . . . 52.1(12) ?
O12 Mn2 C21 C22 1_455 . . . -48.6(12) ?
O7 Mn2 C21 C22 . . . . -46.1(12) ?
N5 Mn2 C21 C22 . . . . 140.0(12) ?
N6 Mn2 C21 C22 . . . . -140.3(12) ?
O8 Mn2 C21 C22 . . . . 138.2(13) ?
C19 C14 C15 C16 . . . . -0.8(3) ?
C13 C14 C15 C16 . . . . 178.59(19) ?
C16 C17 C18 C19 . . . . -0.7(3) ?
C16 C17 C18 C20 . . . . 179.02(18) ?
C14 C19 C18 C17 . . . . -0.2(3) ?
C14 C19 C18 C20 . . . . -179.92(18) ?
C23 C22 C27 C26 . . . . -1.1(3) ?
C21 C22 C27 C26 . . . . 179.01(19) ?
C22 C27 C26 C25 . . . . -0.2(3) ?
C22 C27 C26 N4 . . . . 179.41(19) ?
C27 C26 C25 C24 . . . . 1.6(3) ?
N4 C26 C25 C24 . . . . -178.03(19) ?
C23 C24 C25 C26 . . . . -1.6(3) ?
C28 C24 C25 C26 . . . . 177.04(19) ?
O8 C21 O7 Mn2 . . . . -4.6(2) ?
C22 C21 O7 Mn2 . . . . 174.50(16) ?
O5 Mn2 O7 C21 . . . . -85.47(14) ?
O12 Mn2 O7 C21 1_455 . . . 177.67(14) ?
N5 Mn2 O7 C21 . . . . 9.4(2) ?
N6 Mn2 O7 C21 . . . . 95.77(14) ?
O8 Mn2 O7 C21 . . . . 2.41(12) ?
C18 C17 C16 C15 . . . . 0.9(3) ?
C18 C17 C16 N3 . . . . -179.89(19) ?
C14 C15 C16 C17 . . . . -0.2(3) ?
C14 C15 C16 N3 . . . . -179.34(19) ?
Mn1 O2 C13 O1 . . . . -3.4(2) ?
Mn1 O2 C13 C14 . . . . 177.14(17) ?
Mn1 O1 C13 O2 . . . . 3.4(2) ?
Mn1 O1 C13 C14 . . . . -177.10(16) ?
C19 C14 C13 O2 . . . . -169.39(19) ?
C15 C14 C13 O2 . . . . 11.3(3) ?
C19 C14 C13 O1 . . . . 11.1(3) ?
C15 C14 C13 O1 . . . . -168.2(2) ?
C19 C14 C13 Mn1 . . . . -53(3) ?
C15 C14 C13 Mn1 . . . . 127(3) ?
O6 Mn1 C13 O2 1_655 . . . -2.45(15) ?
O11 Mn1 C13 O2 . . . . 97.78(13) ?
N2 Mn1 C13 O2 . . . . -92.00(13) ?
N1 Mn1 C13 O2 . . . . -168.40(13) ?
O1 Mn1 C13 O2 . . . . -176.7(2) ?
O6 Mn1 C13 O1 1_655 . . . 174.24(12) ?
O11 Mn1 C13 O1 . . . . -85.53(13) ?
N2 Mn1 C13 O1 . . . . 84.69(13) ?
N1 Mn1 C13 O1 . . . . 8.28(15) ?
O2 Mn1 C13 O1 . . . . 176.7(2) ?
O6 Mn1 C13 C14 1_655 . . . -120(3) ?
O11 Mn1 C13 C14 . . . . -20(3) ?
N2 Mn1 C13 C14 . . . . 151(3) ?
N1 Mn1 C13 C14 . . . . 74(3) ?
O1 Mn1 C13 C14 . . . . 66(3) ?
O2 Mn1 C13 C14 . . . . -117(3) ?
C27 C22 C23 C24 . . . . 1.1(3) ?
C21 C22 C23 C24 . . . . -179.07(18) ?
C25 C24 C23 C22 . . . . 0.3(3) ?
C28 C24 C23 C22 . . . . -178.33(18) ?
N5 C40 C32 C31 . . . . 1.0(3) ?
C39 C40 C32 C31 . . . . 180.0(2) ?
N5 C40 C32 C33 . . . . -178.8(2) ?
C39 C40 C32 C33 . . . . 0.2(4) ?
C10 N2 C11 C7 . . . . -1.7(3) ?
Mn1 N2 C11 C7 . . . . 175.40(17) ?
C10 N2 C11 C12 . . . . 174.33(19) ?
Mn1 N2 C11 C12 . . . . -8.6(2) ?
Mn2 O12 C28 O11 1_655 . . . -12.1(3) ?
Mn2 O12 C28 C24 1_655 . . . 168.14(14) ?
Mn1 O11 C28 O12 . . . . -95.4(2) ?
Mn1 O11 C28 C24 . . . . 84.41(19) ?
C25 C24 C28 O12 . . . . 22.4(3) ?
C23 C24 C28 O12 . . . . -159.0(2) ?
C25 C24 C28 O11 . . . . -157.41(19) ?
C23 C24 C28 O11 . . . . 21.2(3) ?
Mn1 O6 C20 O5 1_455 . . . -9.5(3) ?
Mn1 O6 C20 C18 1_455 . . . 170.71(13) ?
Mn2 O5 C20 O6 . . . . -92.3(2) ?
Mn2 O5 C20 C18 . . . . 87.53(18) ?
C17 C18 C20 O6 . . . . 19.0(3) ?
C19 C18 C20 O6 . . . . -161.27(19) ?
C17 C18 C20 O5 . . . . -160.86(19) ?
C19 C18 C20 O5 . . . . 18.9(3) ?
C25 C26 N4 O9 . . . . -170.6(2) ?
C27 C26 N4 O9 . . . . 9.8(3) ?
C25 C26 N4 O10 . . . . 9.8(3) ?
C27 C26 N4 O10 . . . . -169.8(2) ?
C17 C16 N3 O4 . . . . 21.2(3) ?
C15 C16 N3 O4 . . . . -159.6(2) ?
C17 C16 N3 O3 . . . . -157.0(2) ?
C15 C16 N3 O3 . . . . 22.2(3) ?
C1 N1 C12 C4 . . . . 0.7(3) ?
Mn1 N1 C12 C4 . . . . -173.37(17) ?
C1 N1 C12 C11 . . . . -175.89(19) ?
Mn1 N1 C12 C11 . . . . 10.0(2) ?
N2 C11 C12 N1 . . . . -1.0(3) ?
C7 C11 C12 N1 . . . . 175.04(19) ?
N2 C11 C12 C4 . . . . -177.75(19) ?
C7 C11 C12 C4 . . . . -1.7(3) ?
C37 C38 N6 C39 . . . . 0.1(4) ?
C37 C38 N6 Mn2 . . . . 177.1(2) ?
C35 C39 N6 C38 . . . . -1.5(3) ?
C40 C39 N6 C38 . . . . 177.7(2) ?
C35 C39 N6 Mn2 . . . . -178.89(19) ?
C40 C39 N6 Mn2 . . . . 0.4(2) ?
O5 Mn2 N6 C38 . . . . -134.94(19) ?
O12 Mn2 N6 C38 1_455 . . . -40.3(2) ?
O7 Mn2 N6 C38 . . . . 42.4(2) ?
N5 Mn2 N6 C38 . . . . -175.9(2) ?
O8 Mn2 N6 C38 . . . . 101.3(2) ?
C21 Mn2 N6 C38 . . . . 72.6(2) ?
O5 Mn2 N6 C39 . . . . 42.1(2) ?
O12 Mn2 N6 C39 1_455 . . . 136.80(16) ?
O7 Mn2 N6 C39 . . . . -140.54(15) ?
N5 Mn2 N6 C39 . . . . 1.21(15) ?
O8 Mn2 N6 C39 . . . . -81.60(16) ?
C21 Mn2 N6 C39 . . . . -110.34(16) ?
C11 N2 C10 C9 . . . . 0.5(3) ?
Mn1 N2 C10 C9 . . . . -176.24(18) ?
C12 N1 C1 C2 . . . . -0.3(3) ?
Mn1 N1 C1 C2 . . . . 172.97(17) ?
N1 C12 C4 C3 . . . . -0.6(3) ?
C11 C12 C4 C3 . . . . 175.9(2) ?
N1 C12 C4 C5 . . . . -177.4(2) ?
C11 C12 C4 C5 . . . . -0.8(3) ?
N1 C1 C2 C3 . . . . -0.2(4) ?
C40 N5 C29 C30 . . . . -0.2(3) ?
Mn2 N5 C29 C30 . . . . 176.50(18) ?
C31 C30 C29 N5 . . . . -0.6(4) ?
N6 C39 C35 C36 . . . . 1.6(4) ?
C40 C39 C35 C36 . . . . -177.7(2) ?
N6 C39 C35 C34 . . . . -177.9(2) ?
C40 C39 C35 C34 . . . . 2.8(4) ?
C37 C36 C35 C39 . . . . -0.1(4) ?
C37 C36 C35 C34 . . . . 179.3(3) ?
N2 C11 C7 C8 . . . . 1.6(3) ?
C12 C11 C7 C8 . . . . -174.3(2) ?
N2 C11 C7 C6 . . . . 179.1(2) ?
C12 C11 C7 C6 . . . . 3.2(3) ?
C11 C7 C8 C9 . . . . -0.3(4) ?
C6 C7 C8 C9 . . . . -177.6(3) ?
C1 C2 C3 C4 . . . . 0.2(4) ?
C12 C4 C3 C2 . . . . 0.1(4) ?
C5 C4 C3 C2 . . . . 176.7(3) ?
C29 C30 C31 C32 . . . . 1.7(4) ?
C40 C32 C31 C30 . . . . -1.9(4) ?
C33 C32 C31 C30 . . . . 177.9(3) ?
C7 C8 C9 C10 . . . . -0.8(4) ?
N2 C10 C9 C8 . . . . 0.8(4) ?
C3 C4 C5 C6 . . . . -174.7(3) ?
C12 C4 C5 C6 . . . . 1.9(4) ?
C39 C35 C34 C33 . . . . -0.6(5) ?
C36 C35 C34 C33 . . . . 180.0(3) ?
C4 C5 C6 C7 . . . . -0.3(4) ?
C8 C7 C6 C5 . . . . 175.1(3) ?
C11 C7 C6 C5 . . . . -2.3(4) ?
C35 C34 C33 C32 . . . . -1.9(5) ?
C31 C32 C33 C34 . . . . -177.7(3) ?
C40 C32 C33 C34 . . . . 2.1(4) ?
