#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/88/2218850.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_2218850
loop_
_publ_author_name
'Hu, Fei-Long'
'Yin, Xian-Hong'
'Luo, Wei-Qiang'
'Zhao, Kai'
'Lin, Cui-Wu'
_publ_section_title
;Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl-κN²)picolinato-κ²N,O]manganese(II)
 bis(3,5-dinitrobenzoic acid) solvate
;
_journal_coeditor_code           YA2067
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m883
_journal_paper_doi               10.1107/S1600536808016759
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C11 H10 N3 O2)2] , 2C7 H4 N2 O6'
_chemical_formula_moiety         'C22 H20 Mn N6 O4 , 2C7 H4 N2 O6'
_chemical_formula_sum            'C36 H28 Mn N10 O16'
_chemical_formula_weight         911.62
_chemical_name_systematic
;
Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl-\kN²)picolinato-
κ²N,O]manganese(II) bis(3,5-dinitrobenzoic acid) solvate
;
_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                69.1800(10)
_cell_angle_beta                 88.085(2)
_cell_angle_gamma                67.9680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4291(10)
_cell_length_b                   13.7472(18)
_cell_length_c                   15.736(2)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.3
_cell_volume                     1941.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10090
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.43
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0574P)²+0.4835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                4919
_reflns_number_total             6713
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya2067.cif
_cod_data_source_block           I
_cod_database_code               2218850
_cod_database_fobs_code          2218850
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
Mn Mn1 0.63361(4) 0.53951(3) 0.25213(2) 0.03494(14) Uani d . 1
N N1 0.6091(2) 0.43850(17) 0.39159(13) 0.0313(5) Uani d . 1
N N2 0.8413(2) 0.38572(18) 0.42839(13) 0.0357(5) Uani d . 1
N N3 0.8389(2) 0.44519(19) 0.33637(14) 0.0394(6) Uani d . 1
N N4 0.6159(2) 0.65388(18) 0.10779(13) 0.0326(5) Uani d . 1
N N5 0.6647(2) 0.50244(18) 0.06512(13) 0.0363(5) Uani d . 1
N N6 0.6784(2) 0.44054(19) 0.15744(14) 0.0399(6) Uani d . 1
N N7 0.6338(3) 0.7621(2) 0.67814(18) 0.0599(8) Uani d . 1
N N8 0.8598(3) 1.0309(2) 0.5605(2) 0.0562(7) Uani d . 1
N N9 0.1281(4) 1.0940(5) -0.1595(2) 0.0954(14) Uani d . 1
N N10 0.0870(4) 1.2586(3) 0.0755(3) 0.0849(10) Uani d . 1
O O1 0.41227(19) 0.57206(16) 0.25620(12) 0.0420(5) Uani d . 1
O O2 0.2485(2) 0.5314(2) 0.33903(15) 0.0613(6) Uani d . 1
O O3 0.6057(2) 0.70344(16) 0.25314(12) 0.0451(5) Uani d . 1
O O4 0.5467(3) 0.88701(18) 0.17175(13) 0.0585(6) Uani d . 1
O O5 0.6033(3) 1.0434(2) 0.28162(15) 0.0767(8) Uani d . 1
O O6 0.5769(3) 0.8812(2) 0.33545(14) 0.0712(7) Uani d . 1
H H6 0.5687 0.8896 0.2814 0.107 Uiso calc R 1
O O7 0.5504(4) 0.7274(2) 0.66235(17) 0.0862(9) Uani d . 1
O O8 0.6893(3) 0.7358(3) 0.75365(17) 0.0982(10) Uani d . 1
O O9 0.9080(3) 1.0042(3) 0.63827(18) 0.0874(9) Uani d . 1
O O10 0.8765(3) 1.1041(2) 0.49409(18) 0.0671(6) Uani d . 1
O O11 0.2409(3) 0.8355(2) 0.24857(16) 0.0873(9) Uani d . 1
O O12 0.2601(3) 0.7649(2) 0.13889(15) 0.0682(7) Uani d . 1
H H12 0.2933 0.7038 0.1815 0.102 Uiso calc R 1
O O13 0.1350(5) 1.0131(4) -0.1773(2) 0.1319(16) Uani d . 1
O O14 0.1116(4) 1.1865(4) -0.2162(2) 0.1370(15) Uani d . 1
O O15 0.0689(4) 1.3489(3) 0.0138(3) 0.1250(13) Uani d . 1
O O16 0.0784(4) 1.2459(3) 0.1555(3) 0.1114(12) Uani d . 1
C C1 0.3686(3) 0.5203(2) 0.32928(19) 0.0399(7) Uani d . 1
C C2 0.4808(3) 0.4421(2) 0.40902(17) 0.0333(6) Uani d . 1
C C3 0.4560(3) 0.3818(2) 0.49408(18) 0.0397(7) Uani d . 1
H H3 0.3666 0.3857 0.5059 0.048 Uiso calc R 1
C C4 0.5677(3) 0.3153(2) 0.56142(18) 0.0426(7) Uani d . 1
H H4 0.5538 0.2726 0.6191 0.051 Uiso calc R 1
C C5 0.6996(3) 0.3115(2) 0.54414(17) 0.0400(7) Uani d . 1
H H5 0.7752 0.2671 0.5891 0.048 Uiso calc R 1
C C6 0.7153(3) 0.3762(2) 0.45728(16) 0.0326(6) Uani d . 1
C C7 1.0062(3) 0.2924(3) 0.57596(19) 0.0605(9) Uani d . 1
H H7A 0.9384 0.3311 0.6080 0.091 Uiso calc R 1
H H7B 1.0962 0.2884 0.5928 0.091 Uiso calc R 1
H H7C 1.0090 0.2174 0.5918 0.091 Uiso calc R 1
C C8 0.9671(3) 0.3553(2) 0.47501(18) 0.0427(7) Uani d . 1
C C9 1.0458(3) 0.3950(3) 0.4115(2) 0.0504(8) Uani d . 1
H H9 1.1369 0.3871 0.4223 0.060 Uiso calc R 1
C C10 0.9632(3) 0.4497(3) 0.32706(19) 0.0455(7) Uani d . 1
C C11 0.9977(4) 0.5078(3) 0.2347(2) 0.0704(11) Uani d . 1
H H11A 1.0396 0.4539 0.2061 0.106 Uiso calc R 1
H H11B 1.0616 0.5406 0.2411 0.106 Uiso calc R 1
H H11C 0.9141 0.5661 0.1975 0.106 Uiso calc R 1
C C12 0.5758(3) 0.7874(2) 0.17932(18) 0.0397(7) Uani d . 1
C C13 0.5764(3) 0.7638(2) 0.09248(17) 0.0362(6) Uani d . 1
C C14 0.5378(3) 0.8447(2) 0.00519(18) 0.0464(7) Uani d . 1
H H14 0.5123 0.9208 -0.0049 0.056 Uiso calc R 1
C C15 0.5381(3) 0.8095(3) -0.06682(19) 0.0521(8) Uani d . 1
H H15 0.5115 0.8625 -0.1263 0.063 Uiso calc R 1
C C16 0.5775(3) 0.6968(3) -0.05140(17) 0.0475(8) Uani d . 1
H H16 0.5763 0.6724 -0.0993 0.057 Uiso calc R 1
C C17 0.6189(3) 0.6209(2) 0.03810(16) 0.0337(6) Uani d . 1
C C18 0.7141(4) 0.4711(3) -0.0843(2) 0.0692(11) Uani d . 1
H H18A 0.6216 0.5099 -0.1160 0.104 Uiso calc R 1
H H18B 0.7632 0.4067 -0.1004 0.104 Uiso calc R 1
H H18C 0.7625 0.5213 -0.1012 0.104 Uiso calc R 1
C C19 0.7066(3) 0.4332(3) 0.01624(19) 0.0437(7) Uani d . 1
C C20 0.7459(3) 0.3264(3) 0.0790(2) 0.0518(8) Uani d . 1
H H20 0.7787 0.2604 0.0668 0.062 Uiso calc R 1
C C21 0.7286(3) 0.3334(2) 0.1647(2) 0.0452(7) Uani d . 1
C C22 0.7617(4) 0.2397(3) 0.2570(2) 0.0690(10) Uani d . 1
H H22A 0.8604 0.2066 0.2746 0.104 Uiso calc R 1
H H22B 0.7311 0.1832 0.2540 0.104 Uiso calc R 1
H H22C 0.7149 0.2696 0.3012 0.104 Uiso calc R 1
C C23 0.6100(3) 0.9592(3) 0.34256(19) 0.0449(7) Uani d . 1
C C24 0.6568(3) 0.9360(2) 0.43964(17) 0.0386(7) Uani d . 1
C C25 0.6248(3) 0.8595(2) 0.51314(18) 0.0417(7) Uani d . 1
H H25 0.5739 0.8207 0.5035 0.050 Uiso calc R 1
C C26 0.6697(3) 0.8422(2) 0.60026(18) 0.0448(7) Uani d . 1
C C27 0.7473(3) 0.8953(3) 0.61884(19) 0.0480(8) Uani d . 1
H H27 0.7786 0.8807 0.6785 0.058 Uiso calc R 1
C C28 0.7766(3) 0.9718(2) 0.54407(19) 0.0436(7) Uani d . 1
C C29 0.7330(3) 0.9929(2) 0.45572(18) 0.0429(7) Uani d . 1
H H29 0.7542 1.0449 0.4070 0.052 Uiso calc R 1
C C30 0.2307(3) 0.8463(3) 0.1699(2) 0.0560(9) Uani d . 1
C C31 0.1851(3) 0.9618(3) 0.0943(2) 0.0524(8) Uani d . 1
C C32 0.1775(3) 0.9741(3) 0.0033(2) 0.0584(9) Uani d . 1
H H32 0.1983 0.9115 -0.0130 0.070 Uiso calc R 1
C C33 0.1384(3) 1.0810(4) -0.0627(2) 0.0646(10) Uani d . 1
C C34 0.1096(3) 1.1753(3) -0.0417(2) 0.0680(11) Uani d . 1
H H34 0.0862 1.2466 -0.0871 0.082 Uiso calc R 1
C C35 0.1167(3) 1.1597(3) 0.0496(2) 0.0611(9) Uani d . 1
C C36 0.1546(3) 1.0540(3) 0.1184(2) 0.0569(9) Uani d . 1
H H36 0.1591 1.0457 0.1796 0.068 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'
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_publ_flag
O3 Mn1 O1 93.24(8) y
O3 Mn1 N1 106.48(7) y
O1 Mn1 N1 72.91(7) y
O3 Mn1 N3 96.33(8) y
O1 Mn1 N3 143.17(7) y
N1 Mn1 N3 70.27(8) y
O3 Mn1 N4 72.54(7) y
O1 Mn1 N4 96.62(7) y
N1 Mn1 N4 169.48(8) y
N3 Mn1 N4 120.18(8) y
O3 Mn1 N6 141.46(7) y
O1 Mn1 N6 97.83(8) y
N1 Mn1 N6 112.06(8) y
N3 Mn1 N6 96.48(8) y
N4 Mn1 N6 69.58(8) y
C6 N1 C2 120.0(2) ?
C6 N1 Mn1 122.45(17) ?
C2 N1 Mn1 117.55(16) ?
C8 N2 N3 110.7(2) ?
C8 N2 C6 132.6(2) ?
N3 N2 C6 116.5(2) ?
C10 N3 N2 105.5(2) ?
C10 N3 Mn1 134.82(18) ?
N2 N3 Mn1 117.56(15) ?
C17 N4 C13 119.9(2) ?
C17 N4 Mn1 122.50(18) ?
C13 N4 Mn1 116.55(16) ?
C19 N5 N6 111.0(2) ?
C19 N5 C17 131.8(2) ?
N6 N5 C17 117.1(2) ?
C21 N6 N5 105.2(2) ?
C21 N6 Mn1 138.08(18) ?
N5 N6 Mn1 116.41(16) ?
O7 N7 O8 124.3(3) ?
O7 N7 C26 117.8(3) ?
O8 N7 C26 117.9(3) ?
O9 N8 O10 123.9(3) ?
O9 N8 C28 118.4(3) ?
O10 N8 C28 117.7(3) ?
O13 N9 O14 124.7(5) ?
O13 N9 C33 118.4(4) ?
O14 N9 C33 116.9(5) ?
O16 N10 O15 124.5(5) ?
O16 N10 C35 118.2(4) ?
O15 N10 C35 117.3(4) ?
C1 O1 Mn1 120.36(17) ?
C12 O3 Mn1 120.21(17) ?
C23 O6 H6 109.5 ?
C30 O12 H12 109.5 ?
O2 C1 O1 126.0(3) ?
O2 C1 C2 119.3(3) ?
O1 C1 C2 114.7(2) ?
N1 C2 C3 121.4(2) ?
N1 C2 C1 114.4(2) ?
C3 C2 C1 124.1(2) ?
C2 C3 C4 118.1(3) ?
C2 C3 H3 120.9 ?
C4 C3 H3 120.9 ?
C5 C4 C3 120.8(2) ?
C5 C4 H4 119.6 ?
C3 C4 H4 119.6 ?
C4 C5 C6 117.5(3) ?
C4 C5 H5 121.2 ?
C6 C5 H5 121.2 ?
N1 C6 C5 122.1(2) ?
N1 C6 N2 112.6(2) ?
C5 C6 N2 125.3(2) ?
C8 C7 H7A 109.5 ?
C8 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C8 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C9 C8 N2 106.2(2) ?
C9 C8 C7 128.2(3) ?
N2 C8 C7 125.6(3) ?
C8 C9 C10 106.9(3) ?
C8 C9 H9 126.5 ?
C10 C9 H9 126.5 ?
N3 C10 C9 110.6(2) ?
N3 C10 C11 120.0(3) ?
C9 C10 C11 129.4(3) ?
C10 C11 H11A 109.5 ?
C10 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C10 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
O4 C12 O3 126.0(3) ?
O4 C12 C13 117.8(2) ?
O3 C12 C13 116.2(2) ?
N4 C13 C14 121.6(2) ?
N4 C13 C12 113.2(2) ?
C14 C13 C12 125.2(3) ?
C13 C14 C15 118.0(3) ?
C13 C14 H14 121.0 ?
C15 C14 H14 121.0 ?
C16 C15 C14 120.6(3) ?
C16 C15 H15 119.7 ?
C14 C15 H15 119.7 ?
C15 C16 C17 117.6(3) ?
C15 C16 H16 121.2 ?
C17 C16 H16 121.2 ?
N4 C17 C16 122.3(3) ?
N4 C17 N5 113.2(2) ?
C16 C17 N5 124.5(2) ?
C19 C18 H18A 109.5 ?
C19 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C19 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C20 C19 N5 105.6(2) ?
C20 C19 C18 128.9(3) ?
N5 C19 C18 125.4(3) ?
C19 C20 C21 107.7(3) ?
C19 C20 H20 126.1 ?
C21 C20 H20 126.1 ?
N6 C21 C20 110.5(3) ?
N6 C21 C22 120.5(3) ?
C20 C21 C22 129.0(3) ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
O5 C23 O6 126.1(3) ?
O5 C23 C24 121.3(3) ?
O6 C23 C24 112.6(2) ?
C25 C24 C29 119.6(3) ?
C25 C24 C23 121.4(3) ?
C29 C24 C23 119.0(2) ?
C26 C25 C24 118.8(3) ?
C26 C25 H25 120.6 ?
C24 C25 H25 120.6 ?
C27 C26 C25 123.3(3) ?
C27 C26 N7 118.1(3) ?
C25 C26 N7 118.6(3) ?
C26 C27 C28 116.5(3) ?
C26 C27 H27 121.7 ?
C28 C27 H27 121.7 ?
C29 C28 C27 122.4(3) ?
C29 C28 N8 119.0(3) ?
C27 C28 N8 118.6(3) ?
C28 C29 C24 119.4(3) ?
C28 C29 H29 120.3 ?
C24 C29 H29 120.3 ?
O11 C30 O12 126.2(3) ?
O11 C30 C31 120.9(3) ?
O12 C30 C31 112.8(3) ?
C36 C31 C32 120.7(3) ?
C36 C31 C30 118.2(3) ?
C32 C31 C30 121.0(3) ?
C33 C32 C31 118.6(4) ?
C33 C32 H32 120.7 ?
C31 C32 H32 120.7 ?
C34 C33 C32 122.6(3) ?
C34 C33 N9 119.0(4) ?
C32 C33 N9 118.4(4) ?
C33 C34 C35 117.0(3) ?
C33 C34 H34 121.5 ?
C35 C34 H34 121.5 ?
C34 C35 C36 122.4(4) ?
C34 C35 N10 118.9(3) ?
C36 C35 N10 118.6(4) ?
C31 C36 C35 118.6(3) ?
C31 C36 H36 120.7 ?
C35 C36 H36 120.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 2.1837(19) y
Mn1 O3 2.167(2) y
Mn1 N1 2.207(2) y
Mn1 N3 2.215(2) y
Mn1 N4 2.222(2) y
Mn1 N6 2.282(2) y
N1 C6 1.329(3) ?
N1 C2 1.343(3) ?
N2 C8 1.367(3) ?
N2 N3 1.383(3) ?
N2 C6 1.413(3) ?
N3 C10 1.322(3) ?
N4 C17 1.323(3) ?
N4 C13 1.338(3) ?
N5 C19 1.369(3) ?
N5 N6 1.378(3) ?
N5 C17 1.414(3) ?
N6 C21 1.328(4) ?
N7 O7 1.206(4) ?
N7 O8 1.209(4) ?
N7 C26 1.475(4) ?
N8 O9 1.212(3) ?
N8 O10 1.228(3) ?
N8 C28 1.474(4) ?
N9 O13 1.217(5) ?
N9 O14 1.217(5) ?
N9 C33 1.471(5) ?
N10 O16 1.213(5) ?
N10 O15 1.224(4) ?
N10 C35 1.477(5) ?
O1 C1 1.290(3) ?
O2 C1 1.215(3) ?
O3 C12 1.257(3) ?
O4 C12 1.247(3) ?
O5 C23 1.192(3) ?
O6 C23 1.283(3) ?
O6 H6 0.8200 ?
O11 C30 1.197(4) ?
O12 C30 1.306(4) ?
O12 H12 0.8200 ?
C1 C2 1.515(4) ?
C2 C3 1.376(3) ?
C3 C4 1.383(4) ?
C3 H3 0.9300 ?
C4 C5 1.378(4) ?
C4 H4 0.9300 ?
C5 C6 1.384(3) ?
C5 H5 0.9300 ?
C7 C8 1.497(4) ?
C7 H7A 0.9600 ?
C7 H7B 0.9600 ?
C7 H7C 0.9600 ?
C8 C9 1.365(4) ?
C9 C10 1.397(4) ?
C9 H9 0.9300 ?
C10 C11 1.495(4) ?
C11 H11A 0.9600 ?
C11 H11B 0.9600 ?
C11 H11C 0.9600 ?
C12 C13 1.512(4) ?
C13 C14 1.379(4) ?
C14 C15 1.381(4) ?
C14 H14 0.9300 ?
C15 C16 1.375(4) ?
C15 H15 0.9300 ?
C16 C17 1.384(4) ?
C16 H16 0.9300 ?
C18 C19 1.488(4) ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
C19 C20 1.358(4) ?
C20 C21 1.386(4) ?
C20 H20 0.9300 ?
C21 C22 1.502(4) ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
C23 C24 1.503(4) ?
C24 C25 1.388(4) ?
C24 C29 1.389(4) ?
C25 C26 1.372(4) ?
C25 H25 0.9300 ?
C26 C27 1.372(4) ?
C27 C28 1.386(4) ?
C27 H27 0.9300 ?
C28 C29 1.371(4) ?
C29 H29 0.9300 ?
C30 C31 1.513(4) ?
C31 C36 1.372(5) ?
C31 C32 1.382(4) ?
C32 C33 1.379(5) ?
C32 H32 0.9300 ?
C33 C34 1.373(5) ?
C34 C35 1.375(5) ?
C34 H34 0.9300 ?
C35 C36 1.386(4) ?
C36 H36 0.9300 ?
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
O6 H6 O4 0.82 1.76 2.575(3) 170.7
O12 H12 O1 0.82 1.76 2.552(3) 161.9
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
O3 Mn1 N1 C6 -88.9(2)
O1 Mn1 N1 C6 -177.2(2)
N3 Mn1 N1 C6 2.06(19)
N4 Mn1 N1 C6 -171.9(4)
N6 Mn1 N1 C6 91.1(2)
O3 Mn1 N1 C2 90.78(19)
O1 Mn1 N1 C2 2.46(17)
N3 Mn1 N1 C2 -178.3(2)
N4 Mn1 N1 C2 7.7(5)
N6 Mn1 N1 C2 -89.21(19)
C8 N2 N3 C10 0.7(3)
C6 N2 N3 C10 175.6(2)
C8 N2 N3 Mn1 -165.39(18)
C6 N2 N3 Mn1 9.6(3)
O3 Mn1 N3 C10 -61.7(3)
O1 Mn1 N3 C10 -165.8(2)
N1 Mn1 N3 C10 -167.0(3)
N4 Mn1 N3 C10 11.8(3)
N6 Mn1 N3 C10 81.9(3)
O3 Mn1 N3 N2 99.20(18)
O1 Mn1 N3 N2 -4.9(3)
N1 Mn1 N3 N2 -6.07(17)
N4 Mn1 N3 N2 172.66(16)
N6 Mn1 N3 N2 -117.22(18)
O3 Mn1 N4 C17 -178.2(2)
O1 Mn1 N4 C17 -86.9(2)
N1 Mn1 N4 C17 -91.9(5)
N3 Mn1 N4 C17 94.6(2)
N6 Mn1 N4 C17 9.06(19)
O3 Mn1 N4 C13 -10.18(18)
O1 Mn1 N4 C13 81.15(19)
N1 Mn1 N4 C13 76.1(5)
N3 Mn1 N4 C13 -97.4(2)
N6 Mn1 N4 C13 177.1(2)
C19 N5 N6 C21 -0.1(3)
C17 N5 N6 C21 -177.0(2)
C19 N5 N6 Mn1 174.34(18)
C17 N5 N6 Mn1 -2.5(3)
O3 Mn1 N6 C21 157.9(3)
O1 Mn1 N6 C21 -96.7(3)
N1 Mn1 N6 C21 -22.1(3)
N3 Mn1 N6 C21 49.2(3)
N4 Mn1 N6 C21 169.1(3)
O3 Mn1 N6 N5 -14.0(2)
O1 Mn1 N6 N5 91.29(17)
N1 Mn1 N6 N5 165.96(16)
N3 Mn1 N6 N5 -122.74(17)
N4 Mn1 N6 N5 -2.90(16)
O3 Mn1 O1 C1 -108.8(2)
N1 Mn1 O1 C1 -2.53(19)
N3 Mn1 O1 C1 -3.7(3)
N4 Mn1 O1 C1 178.4(2)
N6 Mn1 O1 C1 108.2(2)
O1 Mn1 O3 C12 -87.1(2)
N1 Mn1 O3 C12 -160.2(2)
N3 Mn1 O3 C12 128.5(2)
N4 Mn1 O3 C12 8.8(2)
N6 Mn1 O3 C12 19.8(3)
Mn1 O1 C1 O2 -179.6(2)
Mn1 O1 C1 C2 2.2(3)
C6 N1 C2 C3 -0.3(4)
Mn1 N1 C2 C3 -179.96(19)
C6 N1 C2 C1 177.4(2)
Mn1 N1 C2 C1 -2.2(3)
O2 C1 C2 N1 -178.3(3)
O1 C1 C2 N1 0.1(3)
O2 C1 C2 C3 -0.6(4)
O1 C1 C2 C3 177.7(2)
N1 C2 C3 C4 -1.1(4)
C1 C2 C3 C4 -178.6(3)
C2 C3 C4 C5 1.3(4)
C3 C4 C5 C6 -0.2(4)
C2 N1 C6 C5 1.5(4)
Mn1 N1 C6 C5 -178.84(19)
C2 N1 C6 N2 -177.5(2)
Mn1 N1 C6 N2 2.1(3)
C4 C5 C6 N1 -1.3(4)
C4 C5 C6 N2 177.7(3)
C8 N2 C6 N1 166.1(3)
N3 N2 C6 N1 -7.5(3)
C8 N2 C6 C5 -12.9(5)
N3 N2 C6 C5 173.5(2)
N3 N2 C8 C9 -0.6(3)
C6 N2 C8 C9 -174.5(3)
N3 N2 C8 C7 178.5(3)
C6 N2 C8 C7 4.7(5)
N2 C8 C9 C10 0.3(3)
C7 C8 C9 C10 -178.8(3)
N2 N3 C10 C9 -0.4(3)
Mn1 N3 C10 C9 162.0(2)
N2 N3 C10 C11 179.3(3)
Mn1 N3 C10 C11 -18.2(5)
C8 C9 C10 N3 0.1(4)
C8 C9 C10 C11 -179.7(3)
Mn1 O3 C12 O4 174.0(2)
Mn1 O3 C12 C13 -6.3(3)
C17 N4 C13 C14 0.2(4)
Mn1 N4 C13 C14 -168.2(2)
C17 N4 C13 C12 178.8(2)
Mn1 N4 C13 C12 10.4(3)
O4 C12 C13 N4 176.7(3)
O3 C12 C13 N4 -3.0(4)
O4 C12 C13 C14 -4.8(4)
O3 C12 C13 C14 175.5(3)
N4 C13 C14 C15 1.3(4)
C12 C13 C14 C15 -177.1(3)
C13 C14 C15 C16 -0.7(5)
C14 C15 C16 C17 -1.3(5)
C13 N4 C17 C16 -2.4(4)
Mn1 N4 C17 C16 165.3(2)
C13 N4 C17 N5 179.1(2)
Mn1 N4 C17 N5 -13.2(3)
C15 C16 C17 N4 2.9(4)
C15 C16 C17 N5 -178.8(3)
C19 N5 C17 N4 -166.3(3)
N6 N5 C17 N4 9.8(3)
C19 N5 C17 C16 15.2(5)
N6 N5 C17 C16 -168.7(3)
N6 N5 C19 C20 0.5(3)
C17 N5 C19 C20 176.8(3)
N6 N5 C19 C18 -175.9(3)
C17 N5 C19 C18 0.4(5)
N5 C19 C20 C21 -0.8(4)
C18 C19 C20 C21 175.6(3)
N5 N6 C21 C20 -0.4(3)
Mn1 N6 C21 C20 -172.9(2)
N5 N6 C21 C22 178.1(3)
Mn1 N6 C21 C22 5.5(5)
C19 C20 C21 N6 0.7(4)
C19 C20 C21 C22 -177.6(3)
O5 C23 C24 C25 159.6(3)
O6 C23 C24 C25 -18.8(4)
O5 C23 C24 C29 -20.2(4)
O6 C23 C24 C29 161.5(3)
C29 C24 C25 C26 0.0(4)
C23 C24 C25 C26 -179.7(3)
C24 C25 C26 C27 -1.3(4)
C24 C25 C26 N7 179.2(2)
O7 N7 C26 C27 170.2(3)
O8 N7 C26 C27 -9.5(4)
O7 N7 C26 C25 -10.2(4)
O8 N7 C26 C25 170.1(3)
C25 C26 C27 C28 1.7(4)
N7 C26 C27 C28 -178.7(3)
C26 C27 C28 C29 -1.0(4)
C26 C27 C28 N8 -179.9(3)
O9 N8 C28 C29 -173.6(3)
O10 N8 C28 C29 6.1(4)
O9 N8 C28 C27 5.3(4)
O10 N8 C28 C27 -175.0(3)
C27 C28 C29 C24 -0.1(4)
N8 C28 C29 C24 178.8(3)
C25 C24 C29 C28 0.6(4)
C23 C24 C29 C28 -179.7(2)
O11 C30 C31 C36 -0.5(5)
O12 C30 C31 C36 -178.5(3)
O11 C30 C31 C32 178.0(3)
O12 C30 C31 C32 0.0(4)
C36 C31 C32 C33 -0.1(5)
C30 C31 C32 C33 -178.5(3)
C31 C32 C33 C34 1.4(5)
C31 C32 C33 N9 -179.0(3)
O13 N9 C33 C34 -170.1(4)
O14 N9 C33 C34 9.1(5)
O13 N9 C33 C32 10.2(6)
O14 N9 C33 C32 -170.6(4)
C32 C33 C34 C35 -2.1(5)
N9 C33 C34 C35 178.2(3)
C33 C34 C35 C36 1.6(5)
C33 C34 C35 N10 179.8(3)
O16 N10 C35 C34 171.9(4)
O15 N10 C35 C34 -6.1(5)
O16 N10 C35 C36 -9.9(5)
O15 N10 C35 C36 172.2(3)
C32 C31 C36 C35 -0.4(5)
C30 C31 C36 C35 178.1(3)
C34 C35 C36 C31 -0.4(5)
N10 C35 C36 C31 -178.6(3)
