#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209591.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_7209591
loop_
_publ_author_name
'Li, Min'
'Ling, Qian'
'Yang, Zhi'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 Seven structural versatile coordination polymers based on a flexible
 bis(triazole) and polycarboxylate co-ligands: syntheses, structures and
 properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3630
_journal_paper_doi               10.1039/c3ce00057e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C32 H34 Mn N9 O4 '
_chemical_formula_sum            'C32 H34 Mn N9 O4'
_chemical_formula_weight         663.62
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.410(3)
_cell_angle_beta                 94.187(3)
_cell_angle_gamma                109.446(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1259(11)
_cell_length_b                   11.6606(13)
_cell_length_c                   13.7407(13)
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1523.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14068
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.9088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0707
_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)+(0.0782P)²+0.3269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                4640
_reflns_number_total             6853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00057e.txt
_cod_data_source_block           Mn-tmtz-1,3-bdc(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.16452(5) 0.28098(5) 0.47681(4) 0.02571(17) Uani 1 1 d .
O1 O -0.0388(3) 0.1778(3) 0.4146(2) 0.0445(7) Uani 1 1 d .
O2 O -0.0881(3) 0.3142(3) 0.5054(2) 0.0473(7) Uani 1 1 d .
O3 O -0.5993(3) 0.2849(2) 0.5038(2) 0.0362(6) Uani 1 1 d .
O4 O -0.7543(2) 0.1492(2) 0.40207(19) 0.0354(6) Uani 1 1 d .
N1 N 0.2556(3) 0.5767(3) 0.6945(2) 0.0284(7) Uani 1 1 d .
N2 N 0.3902(3) 0.5770(3) 0.6922(2) 0.0331(7) Uani 1 1 d .
N3 N 0.2467(3) 0.4521(3) 0.5721(2) 0.0288(7) Uani 1 1 d .
N4 N 0.3240(3) 0.4772(3) 1.2208(2) 0.0375(8) Uani 1 1 d .
N5 N 0.2982(4) 0.5743(3) 1.2622(2) 0.0440(9) Uani 1 1 d .
N6 N 0.2196(3) 0.4067(3) 1.3507(2) 0.0372(8) Uani 1 1 d .
N7 N 0.0424(4) 0.0661(3) 0.7352(2) 0.0386(8) Uani 1 1 d .
N8 N 0.1665(4) 0.1488(3) 0.7752(3) 0.0565(11) Uani 1 1 d .
N9 N 0.1248(3) 0.1841(3) 0.6180(2) 0.0309(7) Uani 1 1 d .
C1 C 0.2611(4) 0.6154(3) 0.8707(3) 0.0303(8) Uani 1 1 d .
C2 C 0.3835(4) 0.6885(3) 0.9244(3) 0.0294(8) Uani 1 1 d .
C3 C 0.4207(4) 0.6528(3) 1.0163(3) 0.0325(8) Uani 1 1 d .
C4 C 0.3450(4) 0.5376(3) 1.0469(3) 0.0333(9) Uani 1 1 d .
C5 C 0.2229(4) 0.4644(3) 0.9923(3) 0.0358(9) Uani 1 1 d .
C6 C 0.1769(4) 0.5051(3) 0.9063(3) 0.0345(9) Uani 1 1 d .
C7 C 0.2206(4) 0.6498(3) 0.7700(3) 0.0344(9) Uani 1 1 d .
H7A H 0.1195 0.6364 0.7628 0.041 Uiso 1 1 calc R
H7B H 0.2707 0.7364 0.7622 0.041 Uiso 1 1 calc R
C8 C 0.4810(5) 0.8025(4) 0.8844(3) 0.0466(11) Uani 1 1 d .
H8A H 0.4747 0.7932 0.8137 0.070 Uiso 1 1 calc R
H8B H 0.5768 0.8157 0.9105 0.070 Uiso 1 1 calc R
H8C H 0.4541 0.8718 0.9033 0.070 Uiso 1 1 calc R
C9 C 0.5425(5) 0.7380(4) 1.0817(3) 0.0583(13) Uani 1 1 d .
H9A H 0.6266 0.7178 1.0732 0.087 Uiso 1 1 calc R
H9B H 0.5210 0.7294 1.1493 0.087 Uiso 1 1 calc R
H9C H 0.5579 0.8213 1.0644 0.087 Uiso 1 1 calc R
C10 C 0.4031(5) 0.4881(4) 1.1344(3) 0.0450(11) Uani 1 1 d .
H10A H 0.4060 0.4074 1.1153 0.054 Uiso 1 1 calc R
H10B H 0.5000 0.5412 1.1522 0.054 Uiso 1 1 calc R
C11 C 0.1376(6) 0.3401(4) 1.0248(4) 0.0603(13) Uani 1 1 d .
H11A H 0.1821 0.3237 1.0853 0.090 Uiso 1 1 calc R
H11B H 0.1327 0.2783 0.9748 0.090 Uiso 1 1 calc R
H11C H 0.0434 0.3388 1.0351 0.090 Uiso 1 1 calc R
C12 C 0.0387(5) 0.4287(4) 0.8506(3) 0.0560(12) Uani 1 1 d .
H12A H -0.0051 0.3569 0.8861 0.084 Uiso 1 1 calc R
H12B H 0.0567 0.4042 0.7863 0.084 Uiso 1 1 calc R
H12C H -0.0234 0.4764 0.8439 0.084 Uiso 1 1 calc R
C13 C 0.3792(4) 0.5014(3) 0.6174(3) 0.0317(8) Uani 1 1 d .
H13A H 0.4564 0.4827 0.5966 0.038 Uiso 1 1 calc R
C14 C 0.1728(4) 0.5029(3) 0.6235(3) 0.0289(8) Uani 1 1 d .
H14A H 0.0759 0.4887 0.6112 0.035 Uiso 1 1 calc R
C15 C 0.2353(4) 0.5268(4) 1.3401(3) 0.0411(10) Uani 1 1 d .
H15A H 0.2039 0.5721 1.3849 0.049 Uiso 1 1 calc R
C16 C 0.2784(4) 0.3804(4) 1.2742(3) 0.0385(9) Uani 1 1 d .
H16A H 0.2867 0.3040 1.2597 0.046 Uiso 1 1 calc R
C17 C -0.0157(4) -0.0138(3) 0.8988(3) 0.0333(9) Uani 1 1 d .
C18 C -0.1006(4) 0.0369(3) 0.9472(3) 0.0369(9) Uani 1 1 d .
C19 C -0.0866(4) 0.0488(3) 1.0490(3) 0.0372(9) Uani 1 1 d .
C20 C -0.0383(6) -0.0380(4) 0.7886(3) 0.0589(14) Uani 1 1 d .
H20A H -0.0112 -0.1086 0.7714 0.071 Uiso 1 1 calc R
H20B H -0.1385 -0.0582 0.7681 0.071 Uiso 1 1 calc R
C21 C -0.2041(5) 0.0834(5) 0.8894(5) 0.0735(17) Uani 1 1 d .
H21A H -0.2004 0.0681 0.8201 0.110 Uiso 1 1 calc R
H21B H -0.1799 0.1702 0.9036 0.110 Uiso 1 1 calc R
H21C H -0.2984 0.0415 0.9074 0.110 Uiso 1 1 calc R
C22 C -0.1860(7) 0.0959(5) 1.1005(5) 0.082(2) Uani 1 1 d .
H22A H -0.1636 0.0989 1.1706 0.122 Uiso 1 1 calc R
H22B H -0.2818 0.0421 1.0841 0.122 Uiso 1 1 calc R
H22C H -0.1768 0.1770 1.0800 0.122 Uiso 1 1 calc R
C23 C 0.2099(5) 0.2166(4) 0.7013(3) 0.0455(11) Uani 1 1 d .
H23A H 0.2943 0.2831 0.7061 0.055 Uiso 1 1 calc R
C24 C 0.0220(4) 0.0881(3) 0.6426(3) 0.0306(8) Uani 1 1 d .
H24A H -0.0551 0.0417 0.5999 0.037 Uiso 1 1 calc R
C25 C -0.2790(3) 0.1527(3) 0.4236(2) 0.0261(8) Uani 1 1 d .
C26 C -0.3802(3) 0.2008(3) 0.4491(2) 0.0262(7) Uani 1 1 d .
H26A H -0.3532 0.2753 0.4858 0.031 Uiso 1 1 calc R
C27 C -0.5220(3) 0.1396(3) 0.4207(2) 0.0250(7) Uani 1 1 d .
C28 C -0.5624(4) 0.0278(3) 0.3688(3) 0.0319(8) Uani 1 1 d .
H28A H -0.6578 -0.0137 0.3496 0.038 Uiso 1 1 calc R
C29 C -0.4617(4) -0.0225(3) 0.3452(3) 0.0366(9) Uani 1 1 d .
H29A H -0.4889 -0.0990 0.3115 0.044 Uiso 1 1 calc R
C30 C -0.3202(4) 0.0409(3) 0.3718(3) 0.0344(9) Uani 1 1 d .
H30A H -0.2518 0.0077 0.3544 0.041 Uiso 1 1 calc R
C31 C -0.1256(4) 0.2208(4) 0.4509(3) 0.0334(9) Uani 1 1 d .
C32 C -0.6309(3) 0.1955(3) 0.4444(3) 0.0274(8) 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
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'
C C 0.0033 0.0016 '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
O1 Mn1 O4 88.25(10) . 1_655
O1 Mn1 N3 132.74(11) . .
O4 Mn1 N3 138.98(10) 1_655 .
O1 Mn1 N9 91.27(11) . .
O4 Mn1 N9 96.66(10) 1_655 .
N3 Mn1 N9 85.54(11) . .
O1 Mn1 N6 95.35(12) . 1_554
O4 Mn1 N6 90.15(11) 1_655 1_554
N3 Mn1 N6 85.11(11) . 1_554
N9 Mn1 N6 170.65(12) . 1_554
O1 Mn1 O3 144.51(10) . 1_655
O4 Mn1 O3 56.89(9) 1_655 1_655
N3 Mn1 O3 82.48(10) . 1_655
N9 Mn1 O3 86.88(10) . 1_655
N6 Mn1 O3 91.52(11) 1_554 1_655
C31 O1 Mn1 107.7(3) . .
C32 O3 Mn1 87.7(2) . 1_455
C32 O4 Mn1 93.7(2) . 1_455
C14 N1 N2 110.4(3) . .
C14 N1 C7 129.5(3) . .
N2 N1 C7 120.2(3) . .
C13 N2 N1 102.2(3) . .
C14 N3 C13 102.7(3) . .
C14 N3 Mn1 127.1(2) . .
C13 N3 Mn1 126.5(2) . .
C16 N4 N5 110.5(3) . .
C16 N4 C10 127.4(3) . .
N5 N4 C10 121.9(3) . .
C15 N5 N4 101.6(3) . .
C16 N6 C15 102.5(3) . .
C16 N6 Mn1 122.3(3) . 1_556
C15 N6 Mn1 133.5(3) . 1_556
C24 N7 N8 109.4(3) . .
C24 N7 C20 128.3(3) . .
N8 N7 C20 121.8(3) . .
C23 N8 N7 102.0(3) . .
C24 N9 C23 102.6(3) . .
C24 N9 Mn1 132.5(3) . .
C23 N9 Mn1 124.9(2) . .
C2 C1 C6 120.8(3) . .
C2 C1 C7 120.4(3) . .
C6 C1 C7 118.7(3) . .
C1 C2 C3 119.3(3) . .
C1 C2 C8 121.7(3) . .
C3 C2 C8 119.0(4) . .
C2 C3 C4 119.5(3) . .
C2 C3 C9 120.2(3) . .
C4 C3 C9 120.2(4) . .
C5 C4 C3 120.4(3) . .
C5 C4 C10 119.8(4) . .
C3 C4 C10 119.5(4) . .
C6 C5 C4 120.0(3) . .
C6 C5 C11 118.5(4) . .
C4 C5 C11 121.5(4) . .
C5 C6 C1 119.3(4) . .
C5 C6 C12 119.9(4) . .
C1 C6 C12 120.9(4) . .
N1 C7 C1 110.4(3) . .
N1 C7 H7A 109.6 . .
C1 C7 H7A 109.6 . .
N1 C7 H7B 109.6 . .
C1 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N4 C10 C4 115.1(3) . .
N4 C10 H10A 108.5 . .
C4 C10 H10A 108.5 . .
N4 C10 H10B 108.5 . .
C4 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C5 C11 H11A 109.5 . .
C5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 N3 114.7(3) . .
N2 C13 H13A 122.6 . .
N3 C13 H13A 122.7 . .
N3 C14 N1 110.0(3) . .
N3 C14 H14A 125.0 . .
N1 C14 H14A 125.0 . .
N5 C15 N6 115.0(4) . .
N5 C15 H15A 122.5 . .
N6 C15 H15A 122.5 . .
N6 C16 N4 110.4(4) . .
N6 C16 H16A 124.8 . .
N4 C16 H16A 124.8 . .
C18 C17 C19 120.6(3) . 2_557
C18 C17 C20 120.4(4) . .
C19 C17 C20 119.0(4) 2_557 .
C17 C18 C19 119.7(4) . .
C17 C18 C21 120.1(4) . .
C19 C18 C21 120.2(4) . .
C17 C19 C18 119.7(3) 2_557 .
C17 C19 C22 121.3(4) 2_557 .
C18 C19 C22 118.9(4) . .
N7 C20 C17 113.0(3) . .
N7 C20 H20A 109.0 . .
C17 C20 H20A 109.0 . .
N7 C20 H20B 109.0 . .
C17 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8 C23 N9 115.1(3) . .
N8 C23 H23A 122.4 . .
N9 C23 H23A 122.4 . .
N7 C24 N9 110.8(3) . .
N7 C24 H24A 124.6 . .
N9 C24 H24A 124.6 . .
C26 C25 C30 119.3(3) . .
C26 C25 C31 120.5(3) . .
C30 C25 C31 120.1(3) . .
C25 C26 C27 120.5(3) . .
C25 C26 H26A 119.7 . .
C27 C26 H26A 119.7 . .
C28 C27 C26 119.8(3) . .
C28 C27 C32 120.0(3) . .
C26 C27 C32 120.2(3) . .
C29 C28 C27 120.0(3) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 119.7(3) . .
C28 C29 H29A 120.2 . .
C30 C29 H29A 120.2 . .
C25 C30 C29 120.7(3) . .
C25 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
O2 C31 O1 122.8(3) . .
O2 C31 C25 120.7(3) . .
O1 C31 C25 116.5(4) . .
O3 C32 O4 121.6(3) . .
O3 C32 C27 120.2(3) . .
O4 C32 C27 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.112(3) .
Mn1 O4 2.231(2) 1_655
Mn1 N3 2.235(3) .
Mn1 N9 2.263(3) .
Mn1 N6 2.278(3) 1_554
Mn1 O3 2.378(3) 1_655
O1 C31 1.272(4) .
O2 C31 1.238(5) .
O3 C32 1.246(4) .
O3 Mn1 2.378(3) 1_455
O4 C32 1.273(4) .
O4 Mn1 2.231(2) 1_455
N1 C14 1.325(5) .
N1 N2 1.365(4) .
N1 C7 1.462(4) .
N2 C13 1.311(5) .
N3 C14 1.328(4) .
N3 C13 1.366(5) .
N4 C16 1.330(5) .
N4 N5 1.364(5) .
N4 C10 1.465(4) .
N5 C15 1.324(5) .
N6 C16 1.323(5) .
N6 C15 1.368(5) .
N6 Mn1 2.278(3) 1_556
N7 C24 1.318(5) .
N7 N8 1.370(5) .
N7 C20 1.467(5) .
N8 C23 1.313(5) .
N9 C24 1.321(5) .
N9 C23 1.346(5) .
C1 C2 1.394(5) .
C1 C6 1.409(5) .
C1 C7 1.515(5) .
C2 C3 1.404(5) .
C2 C8 1.511(5) .
C3 C4 1.399(5) .
C3 C9 1.514(6) .
C4 C5 1.396(6) .
C4 C10 1.510(5) .
C5 C6 1.391(5) .
C5 C11 1.516(5) .
C6 C12 1.522(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9400 .
C14 H14A 0.9400 .
C15 H15A 0.9400 .
C16 H16A 0.9400 .
C17 C18 1.391(6) .
C17 C19 1.393(6) 2_557
C17 C20 1.520(5) .
C18 C19 1.394(6) .
C18 C21 1.517(6) .
C19 C17 1.393(6) 2_557
C19 C22 1.506(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
C25 C26 1.383(5) .
C25 C30 1.389(5) .
C25 C31 1.504(5) .
C26 C27 1.394(5) .
C26 H26A 0.9400 .
C27 C28 1.391(5) .
C27 C32 1.506(5) .
C28 C29 1.387(5) .
C28 H28A 0.9400 .
C29 C30 1.392(5) .
C29 H29A 0.9400 .
C30 H30A 0.9400 .
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
O4 Mn1 O1 C31 173.2(2) 1_655 .
N3 Mn1 O1 C31 -8.6(3) . .
N9 Mn1 O1 C31 76.5(2) . .
N6 Mn1 O1 C31 -96.9(2) 1_554 .
O3 Mn1 O1 C31 162.9(2) 1_655 .
C14 N1 N2 C13 0.3(4) . .
C7 N1 N2 C13 179.1(3) . .
O1 Mn1 N3 C14 16.6(3) . .
O4 Mn1 N3 C14 -166.1(2) 1_655 .
N9 Mn1 N3 C14 -71.0(3) . .
N6 Mn1 N3 C14 109.3(3) 1_554 .
O3 Mn1 N3 C14 -158.5(3) 1_655 .
O1 Mn1 N3 C13 171.2(2) . .
O4 Mn1 N3 C13 -11.4(4) 1_655 .
N9 Mn1 N3 C13 83.6(3) . .
N6 Mn1 N3 C13 -96.0(3) 1_554 .
O3 Mn1 N3 C13 -3.8(3) 1_655 .
C16 N4 N5 C15 -0.6(4) . .
C10 N4 N5 C15 -175.5(4) . .
C24 N7 N8 C23 1.1(5) . .
C20 N7 N8 C23 173.4(4) . .
O1 Mn1 N9 C24 9.3(3) . .
O4 Mn1 N9 C24 -79.1(3) 1_655 .
N3 Mn1 N9 C24 142.1(3) . .
O3 Mn1 N9 C24 -135.2(3) 1_655 .
O1 Mn1 N9 C23 -170.7(3) . .
O4 Mn1 N9 C23 100.9(3) 1_655 .
N3 Mn1 N9 C23 -37.9(3) . .
O3 Mn1 N9 C23 44.8(3) 1_655 .
C6 C1 C2 C3 -1.8(5) . .
C7 C1 C2 C3 -178.2(3) . .
C6 C1 C2 C8 175.4(3) . .
C7 C1 C2 C8 -1.0(5) . .
C1 C2 C3 C4 8.2(5) . .
C8 C2 C3 C4 -169.0(3) . .
C1 C2 C3 C9 -172.2(4) . .
C8 C2 C3 C9 10.6(6) . .
C2 C3 C4 C5 -7.9(5) . .
C9 C3 C4 C5 172.6(4) . .
C2 C3 C4 C10 166.6(3) . .
C9 C3 C4 C10 -13.0(5) . .
C3 C4 C5 C6 0.8(5) . .
C10 C4 C5 C6 -173.6(3) . .
C3 C4 C5 C11 -178.9(4) . .
C10 C4 C5 C11 6.6(6) . .
C4 C5 C6 C1 5.6(5) . .
C11 C5 C6 C1 -174.6(4) . .
C4 C5 C6 C12 -175.9(4) . .
C11 C5 C6 C12 3.8(6) . .
C2 C1 C6 C5 -5.2(5) . .
C7 C1 C6 C5 171.3(3) . .
C2 C1 C6 C12 176.4(4) . .
C7 C1 C6 C12 -7.1(5) . .
C14 N1 C7 C1 121.9(4) . .
N2 N1 C7 C1 -56.8(4) . .
C2 C1 C7 N1 101.6(4) . .
C6 C1 C7 N1 -74.9(4) . .
C16 N4 C10 C4 130.0(4) . .
N5 N4 C10 C4 -56.0(5) . .
C5 C4 C10 N4 -73.9(5) . .
C3 C4 C10 N4 111.6(4) . .
N1 N2 C13 N3 -0.5(4) . .
C14 N3 C13 N2 0.5(4) . .
Mn1 N3 C13 N2 -159.0(2) . .
C13 N3 C14 N1 -0.3(4) . .
Mn1 N3 C14 N1 159.0(2) . .
N2 N1 C14 N3 0.0(4) . .
C7 N1 C14 N3 -178.7(3) . .
N4 N5 C15 N6 -0.1(5) . .
C16 N6 C15 N5 0.6(5) . .
Mn1 N6 C15 N5 165.6(3) 1_556 .
C15 N6 C16 N4 -1.0(4) . .
Mn1 N6 C16 N4 -168.1(3) 1_556 .
N5 N4 C16 N6 1.0(5) . .
C10 N4 C16 N6 175.6(4) . .
C19 C17 C18 C19 -2.2(6) 2_557 .
C20 C17 C18 C19 174.5(3) . .
C19 C17 C18 C21 175.5(3) 2_557 .
C20 C17 C18 C21 -7.8(5) . .
C17 C18 C19 C17 2.2(6) . 2_557
C21 C18 C19 C17 -175.5(3) . 2_557
C17 C18 C19 C22 -175.9(4) . .
C21 C18 C19 C22 6.4(6) . .
C24 N7 C20 C17 -161.5(4) . .
N8 N7 C20 C17 27.8(6) . .
C18 C17 C20 N7 89.3(5) . .
C19 C17 C20 N7 -94.0(5) 2_557 .
N7 N8 C23 N9 -0.2(5) . .
C24 N9 C23 N8 -0.7(5) . .
Mn1 N9 C23 N8 179.3(3) . .
N8 N7 C24 N9 -1.7(5) . .
C20 N7 C24 N9 -173.3(4) . .
C23 N9 C24 N7 1.4(4) . .
Mn1 N9 C24 N7 -178.6(2) . .
C30 C25 C26 C27 -1.8(5) . .
C31 C25 C26 C27 177.7(3) . .
C25 C26 C27 C28 1.8(5) . .
C25 C26 C27 C32 -177.0(3) . .
C26 C27 C28 C29 -0.1(5) . .
C32 C27 C28 C29 178.7(3) . .
C27 C28 C29 C30 -1.6(6) . .
C26 C25 C30 C29 0.2(5) . .
C31 C25 C30 C29 -179.4(3) . .
C28 C29 C30 C25 1.5(6) . .
Mn1 O1 C31 O2 6.2(4) . .
Mn1 O1 C31 C25 -174.3(2) . .
C26 C25 C31 O2 7.9(5) . .
C30 C25 C31 O2 -172.6(3) . .
C26 C25 C31 O1 -171.7(3) . .
C30 C25 C31 O1 7.9(5) . .
Mn1 O3 C32 O4 0.2(3) 1_455 .
Mn1 O3 C32 C27 -180.0(3) 1_455 .
Mn1 O4 C32 O3 -0.3(4) 1_455 .
Mn1 O4 C32 C27 179.9(2) 1_455 .
C28 C27 C32 O3 168.4(3) . .
C26 C27 C32 O3 -12.9(5) . .
C28 C27 C32 O4 -11.8(5) . .
C26 C27 C32 O4 166.9(3) . .
