#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002910.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_7002910
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            'C68 H76 Mn4 N18 O20'
_chemical_formula_weight         1685.23
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                94.98(3)
_cell_angle_beta                 110.50(3)
_cell_angle_gamma                112.14(3)
_cell_formula_units_Z            2
_cell_length_a                   14.473(3)
_cell_length_b                   15.913(3)
_cell_length_c                   18.590(4)
_cell_measurement_reflns_used    10050
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.726
_cell_measurement_theta_min      1.428
_cell_volume                     3595(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22147
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         12613
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.365
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0409
_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)+(0.0526P)²+2.9849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                11073
_reflns_number_total             12613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904553h.txt
_cod_data_source_block           r71223d
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3594.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002910
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.01609(6) 0.73127(5) 0.99224(4) 0.01737(18) Uani 1 1 d . . .
Mn2 Mn 0.21383(6) 0.79748(4) 0.90382(4) 0.01377(18) Uani 1 1 d . . .
Mn3 Mn 0.35081(5) 0.82196(4) 0.64244(4) 0.01233(17) Uani 1 1 d . . .
Mn4 Mn 0.04393(5) 0.76061(4) 0.46147(4) 0.01235(17) Uani 1 1 d . . .
O1 O 0.2762(3) 0.7320(2) 0.86447(18) 0.0177(7) Uani 1 1 d . . .
O2 O 0.2422(3) 0.8817(2) 0.83911(18) 0.0168(7) Uani 1 1 d . . .
O3 O -0.1924(3) 0.6674(3) 0.9663(2) 0.0266(8) Uani 1 1 d D . .
H3A H -0.2195 0.7067 0.9488 0.040 Uiso 1 1 d RD . .
H3B H -0.2285 0.6131 0.9333 0.040 Uiso 1 1 d RD . .
O4 O 0.4019(3) 0.8880(2) 1.00467(19) 0.0216(7) Uani 1 1 d D . .
H4A H 0.4351 0.8564 1.0258 0.032 Uiso 1 1 d RD . .
H4B H 0.4213 0.9413 1.0342 0.032 Uiso 1 1 d RD . .
O5 O -0.0807(3) 0.7125(3) 0.8674(2) 0.0298(9) Uani 1 1 d . . .
O6 O 0.0467(3) 0.7185(2) 0.82329(19) 0.0198(7) Uani 1 1 d . . .
O7 O -0.0003(3) 0.7448(2) 0.55950(18) 0.0167(7) Uani 1 1 d . . .
O8 O -0.1600(3) 0.7222(2) 0.46651(18) 0.0186(7) Uani 1 1 d . . .
O9 O 0.4197(3) 0.7519(2) 0.69698(18) 0.0163(7) Uani 1 1 d . . .
O10 O 0.4520(3) 0.9256(2) 0.73043(18) 0.0156(7) Uani 1 1 d . . .
O11 O 0.2151(3) 0.7919(2) 0.68754(19) 0.0171(7) Uani 1 1 d D . .
H11A H 0.2410 0.8252 0.7324 0.026 Uiso 1 1 calc RD . .
H11B H 0.1498(19) 0.778(4) 0.6553(18) 0.041(19) Uiso 1 1 d D . .
O12 O 0.1015(3) 0.7770(2) 0.36093(19) 0.0206(7) Uani 1 1 d D . .
H12A H 0.131(5) 0.741(4) 0.359(4) 0.044(19) Uiso 1 1 d D . .
O13 O 0.4704(3) 0.8644(2) 0.58401(19) 0.0213(7) Uani 1 1 d . . .
O14 O 0.1975(3) 0.6709(3) 0.3452(2) 0.0338(9) Uani 1 1 d . . .
O15 O 0.6268(4) 0.8656(3) 0.8230(3) 0.0587(14) Uani 1 1 d D . .
H15A H 0.5688 0.8387 0.7809 0.088 Uiso 1 1 d RD . .
H15B H 0.6628 0.8167 0.8252 0.088 Uiso 1 1 d RD . .
O16 O 0.6630(3) 0.7543(2) 0.3791(2) 0.0242(8) Uani 1 1 d D . .
H16A H 0.6744 0.8107 0.3937 0.036 Uiso 1 1 d RD . .
H16B H 0.7126 0.7392 0.4046 0.036 Uiso 1 1 d RD . .
O17 O 0.6989(3) 0.4940(3) 0.8589(2) 0.0336(9) Uani 1 1 d . . .
H17A H 0.7299 0.4670 0.8859 0.050 Uiso 1 1 d RD . .
H17B H 0.6265 0.4533 0.8249 0.050 Uiso 1 1 d RD . .
O18 O 0.4796(3) 0.3602(3) 0.7731(3) 0.0435(11) Uani 1 1 d . . .
H18 H 0.4446 0.3226 0.7294 0.065 Uiso 1 1 calc R . .
O19 O 0.7471(4) 0.7944(3) 0.9145(3) 0.0503(12) Uani 1 1 d D . .
H19A H 0.8307 0.8004 0.9454 0.075 Uiso 1 1 d RD . .
H19B H 0.6874 0.7587 0.9426 0.075 Uiso 1 1 d RD . .
O20 O 0.4857(3) 0.0638(2) 0.1014(2) 0.0235(7) Uani 1 1 d D . .
H20A H 0.5182 0.0696 0.1513 0.035 Uiso 1 1 d RD . .
H20B H 0.5275 0.0909 0.0796 0.035 Uiso 1 1 d RD . .
N1 N -0.0169(3) 0.6265(3) 1.0730(2) 0.0195(8) Uani 1 1 d . . .
N2 N 0.1160(3) 0.6891(3) 1.0029(2) 0.0163(8) Uani 1 1 d . . .
N3 N 0.1920(3) 0.7083(3) 0.9717(2) 0.0155(8) Uani 1 1 d . . .
N4 N 0.2086(3) 0.6036(3) 1.0413(2) 0.0184(8) Uani 1 1 d . . .
N5 N -0.0104(3) 0.8582(3) 1.0748(2) 0.0199(9) Uani 1 1 d . . .
N6 N 0.1157(3) 0.8659(3) 1.0002(2) 0.0179(8) Uani 1 1 d . . .
N7 N 0.1785(3) 0.8871(3) 0.9581(2) 0.0156(8) Uani 1 1 d . . .
N8 N 0.1854(3) 1.0203(3) 1.0122(2) 0.0170(8) Uani 1 1 d D . .
H8A H 0.1727 1.0708 1.0210 0.020 Uiso 1 1 d RD . .
N9 N -0.0609(3) 0.6112(3) 0.3899(2) 0.0149(8) Uani 1 1 d . . .
N10 N 0.1458(3) 0.6867(2) 0.5026(2) 0.0134(8) Uani 1 1 d . . .
N11 N 0.2471(3) 0.7038(2) 0.5573(2) 0.0131(8) Uani 1 1 d . . .
N12 N 0.1642(3) 0.5535(2) 0.4902(2) 0.0146(8) Uani 1 1 d . . .
H12 H 0.1506 0.4962 0.4735 0.018 Uiso 1 1 calc R . .
N13 N 0.0101(3) 0.8835(3) 0.4292(2) 0.0151(8) Uani 1 1 d . . .
N14 N 0.1966(3) 0.8894(2) 0.5341(2) 0.0132(8) Uani 1 1 d . . .
N15 N 0.2973(3) 0.9124(2) 0.5917(2) 0.0131(8) Uani 1 1 d . . .
N16 N 0.2891(3) 1.0464(2) 0.5709(2) 0.0138(8) Uani 1 1 d . . .
N17 N 0.6539(3) 0.9576(3) 0.6328(3) 0.0271(10) Uani 1 1 d . . .
N18 N 0.3435(4) 0.6384(3) 0.3966(3) 0.0247(9) Uani 1 1 d . . .
C1 C -0.0877(4) 0.5958(3) 1.1059(3) 0.0245(11) Uani 1 1 d . . .
H1 H -0.1417 0.6168 1.0964 0.029 Uiso 1 1 calc R . .
C2 C -0.0841(5) 0.5335(3) 1.1540(3) 0.0270(12) Uani 1 1 d . . .
H2 H -0.1336 0.5150 1.1772 0.032 Uiso 1 1 calc R . .
C3 C -0.0070(5) 0.5000(3) 1.1666(3) 0.0269(12) Uani 1 1 d . . .
H3 H -0.0035 0.4582 1.1983 0.032 Uiso 1 1 calc R . .
C4 C 0.0659(4) 0.5294(3) 1.1315(3) 0.0249(11) Uani 1 1 d . . .
H4 H 0.1190 0.5075 1.1391 0.030 Uiso 1 1 calc R . .
C5 C 0.0582(4) 0.5919(3) 1.0849(3) 0.0186(10) Uani 1 1 d . . .
C6 C 0.1300(4) 0.6272(3) 1.0440(3) 0.0178(10) Uani 1 1 d . . .
C7 C 0.2451(4) 0.6554(3) 0.9943(3) 0.0161(9) Uani 1 1 d . . .
C8 C 0.3265(4) 0.6520(3) 0.9665(3) 0.0175(10) Uani 1 1 d . . .
C9 C 0.3910(4) 0.6063(3) 0.9992(3) 0.0227(11) Uani 1 1 d . . .
H9 H 0.3825 0.5787 1.0399 0.027 Uiso 1 1 calc R . .
C10 C 0.4664(4) 0.6013(3) 0.9725(3) 0.0260(11) Uani 1 1 d . . .
H10 H 0.5084 0.5706 0.9952 0.031 Uiso 1 1 calc R . .
C11 C 0.4799(4) 0.6423(3) 0.9114(3) 0.0234(11) Uani 1 1 d . . .
H11 H 0.5314 0.6395 0.8936 0.028 Uiso 1 1 calc R . .
C12 C 0.4166(4) 0.6871(3) 0.8773(3) 0.0188(10) Uani 1 1 d . . .
H12B H 0.4263 0.7144 0.8367 0.023 Uiso 1 1 calc R . .
C13 C 0.3381(4) 0.6919(3) 0.9030(3) 0.0165(9) Uani 1 1 d . . .
C14 C -0.0712(4) 0.8511(4) 1.1162(3) 0.0226(11) Uani 1 1 d . . .
H14 H -0.1201 0.7916 1.1138 0.027 Uiso 1 1 calc R . .
C15 C -0.0651(4) 0.9275(4) 1.1624(3) 0.0235(11) Uani 1 1 d . . .
H15 H -0.1079 0.9193 1.1910 0.028 Uiso 1 1 calc R . .
C16 C 0.0058(4) 1.0165(4) 1.1653(3) 0.0250(11) Uani 1 1 d . . .
H16 H 0.0109 1.0691 1.1956 0.030 Uiso 1 1 calc R . .
C17 C 0.0691(4) 1.0265(4) 1.1227(3) 0.0215(10) Uani 1 1 d . . .
H17 H 0.1171 1.0856 1.1235 0.026 Uiso 1 1 calc R . .
C18 C 0.0594(4) 0.9458(3) 1.0784(3) 0.0178(10) Uani 1 1 d . . .
C19 C 0.1222(4) 0.9469(3) 1.0311(3) 0.0161(9) Uani 1 1 d . . .
C20 C 0.2188(4) 0.9799(3) 0.9658(3) 0.0156(9) Uani 1 1 d . . .
C21 C 0.2812(4) 1.0274(3) 0.9229(3) 0.0154(9) Uani 1 1 d . . .
C22 C 0.3323(4) 1.1255(3) 0.9404(3) 0.0209(10) Uani 1 1 d . . .
H22 H 0.3327 1.1601 0.9836 0.025 Uiso 1 1 calc R . .
C23 C 0.3822(4) 1.1725(3) 0.8952(3) 0.0229(11) Uani 1 1 d . . .
H23 H 0.4164 1.2376 0.9082 0.027 Uiso 1 1 calc R . .
C24 C 0.3805(4) 1.1210(3) 0.8301(3) 0.0219(10) Uani 1 1 d . . .
H24 H 0.4117 1.1518 0.7983 0.026 Uiso 1 1 calc R . .
C25 C 0.3326(4) 1.0241(3) 0.8123(3) 0.0177(10) Uani 1 1 d . . .
H25 H 0.3324 0.9905 0.7687 0.021 Uiso 1 1 calc R . .
C26 C 0.2843(4) 0.9756(3) 0.8589(3) 0.0147(9) Uani 1 1 d . . .
C27 C -0.0447(4) 0.7150(3) 0.8148(3) 0.0185(10) Uani 1 1 d . . .
C28 C -0.1194(4) 0.7120(3) 0.7332(3) 0.0166(9) Uani 1 1 d . . .
C29 C -0.2243(4) 0.7045(3) 0.7162(3) 0.0220(10) Uani 1 1 d . . .
H29 H -0.2501 0.7013 0.7556 0.026 Uiso 1 1 calc R . .
C30 C -0.2901(4) 0.7019(4) 0.6403(3) 0.0243(11) Uani 1 1 d . . .
H30 H -0.3603 0.6965 0.6289 0.029 Uiso 1 1 calc R . .
C31 C -0.2524(4) 0.7074(3) 0.5811(3) 0.0202(10) Uani 1 1 d . . .
H31 H -0.2973 0.7053 0.5303 0.024 Uiso 1 1 calc R . .
C32 C -0.1469(4) 0.7159(3) 0.5976(3) 0.0147(9) Uani 1 1 d . . .
C33 C -0.0820(4) 0.7173(3) 0.6735(3) 0.0162(9) Uani 1 1 d . . .
H33 H -0.0122 0.7219 0.6846 0.019 Uiso 1 1 calc R . .
C34 C -0.1012(4) 0.7271(3) 0.5361(3) 0.0148(9) Uani 1 1 d . . .
C35 C -0.1647(4) 0.5758(3) 0.3357(3) 0.0171(10) Uani 1 1 d . . .
H35 H -0.1996 0.6149 0.3276 0.021 Uiso 1 1 calc R . .
C36 C -0.2224(4) 0.4836(3) 0.2911(3) 0.0174(10) Uani 1 1 d . . .
H36 H -0.2941 0.4615 0.2535 0.021 Uiso 1 1 calc R . .
C37 C -0.1709(4) 0.4250(3) 0.3037(3) 0.0181(10) Uani 1 1 d . . .
H37 H -0.2074 0.3629 0.2743 0.022 Uiso 1 1 calc R . .
C38 C -0.0643(4) 0.4602(3) 0.3607(3) 0.0171(10) Uani 1 1 d . . .
H38 H -0.0286 0.4218 0.3710 0.021 Uiso 1 1 calc R . .
C39 C -0.0116(4) 0.5537(3) 0.4023(3) 0.0152(9) Uani 1 1 d . . .
C40 C 0.1001(4) 0.5965(3) 0.4644(3) 0.0138(9) Uani 1 1 d . . .
C41 C 0.2542(4) 0.6210(3) 0.5483(3) 0.0134(9) Uani 1 1 d . . .
C42 C 0.3466(4) 0.6068(3) 0.5991(3) 0.0139(9) Uani 1 1 d . . .
C43 C 0.3522(4) 0.5227(3) 0.5787(3) 0.0176(10) Uani 1 1 d . . .
H43 H 0.3008 0.4797 0.5306 0.021 Uiso 1 1 calc R . .
C44 C 0.4326(4) 0.5021(3) 0.6287(3) 0.0218(10) Uani 1 1 d . . .
H44 H 0.4355 0.4459 0.6146 0.026 Uiso 1 1 calc R . .
C45 C 0.5088(4) 0.5666(3) 0.7001(3) 0.0213(10) Uani 1 1 d . . .
H45 H 0.5631 0.5533 0.7343 0.026 Uiso 1 1 calc R . .
C46 C 0.5056(4) 0.6506(3) 0.7216(3) 0.0174(9) Uani 1 1 d . . .
H46 H 0.5582 0.6933 0.7695 0.021 Uiso 1 1 calc R . .
C47 C 0.4234(4) 0.6719(3) 0.6715(3) 0.0144(9) Uani 1 1 d . . .
C48 C -0.0839(4) 0.8766(3) 0.3746(3) 0.0165(9) Uani 1 1 d . . .
H48 H -0.1433 0.8178 0.3516 0.020 Uiso 1 1 calc R . .
C49 C -0.0966(4) 0.9533(3) 0.3508(3) 0.0179(10) Uani 1 1 d . . .
H49 H -0.1630 0.9463 0.3128 0.021 Uiso 1 1 calc R . .
C50 C -0.0076(4) 1.0408(3) 0.3851(3) 0.0210(10) Uani 1 1 d . . .
H50 H -0.0133 1.0934 0.3701 0.025 Uiso 1 1 calc R . .
C51 C 0.0896(4) 1.0490(3) 0.4418(3) 0.0185(10) Uani 1 1 d . . .
H51 H 0.1499 1.1073 0.4655 0.022 Uiso 1 1 calc R . .
C52 C 0.0962(4) 0.9694(3) 0.4630(3) 0.0145(9) Uani 1 1 d . . .
C53 C 0.1952(4) 0.9703(3) 0.5230(3) 0.0136(9) Uani 1 1 d . . .
C54 C 0.3509(4) 1.0071(3) 0.6133(3) 0.0145(9) Uani 1 1 d . . .
C55 C 0.4615(4) 1.0595(3) 0.6758(3) 0.0145(9) Uani 1 1 d . . .
C56 C 0.5221(4) 1.1551(3) 0.6832(3) 0.0197(10) Uani 1 1 d . . .
H56 H 0.4922 1.1841 0.6465 0.024 Uiso 1 1 calc R . .
C57 C 0.6250(4) 1.2069(3) 0.7437(3) 0.0235(11) Uani 1 1 d . . .
H57 H 0.6636 1.2703 0.7483 0.028 Uiso 1 1 calc R . .
C58 C 0.6702(4) 1.1629(3) 0.7978(3) 0.0243(11) Uani 1 1 d . . .
H58 H 0.7396 1.1973 0.8388 0.029 Uiso 1 1 calc R . .
C59 C 0.6132(4) 1.0688(3) 0.7916(3) 0.0199(10) Uani 1 1 d . . .
H59 H 0.6450 1.0403 0.8278 0.024 Uiso 1 1 calc R . .
C60 C 0.5078(4) 1.0158(3) 0.7311(3) 0.0150(9) Uani 1 1 d . . .
C61 C 0.0372(5) 0.7739(4) 0.2820(3) 0.0307(12) Uani 1 1 d . . .
H61A H -0.0330 0.7206 0.2624 0.046 Uiso 1 1 calc R . .
H61B H 0.0739 0.7688 0.2488 0.046 Uiso 1 1 calc R . .
H61C H 0.0272 0.8302 0.2813 0.046 Uiso 1 1 calc R . .
C62 C 0.5678(4) 0.8849(4) 0.6286(3) 0.0234(11) Uani 1 1 d . . .
H62 H 0.5801 0.8456 0.6612 0.028 Uiso 1 1 calc R . .
C63 C 0.6412(5) 1.0253(4) 0.5873(4) 0.0412(15) Uani 1 1 d . . .
H63A H 0.5829 0.9930 0.5354 0.062 Uiso 1 1 calc R . .
H63B H 0.7083 1.0597 0.5823 0.062 Uiso 1 1 calc R . .
H63C H 0.6241 1.0679 0.6139 0.062 Uiso 1 1 calc R . .
C64 C 0.7626(5) 0.9779(5) 0.6915(4) 0.0460(16) Uani 1 1 d . . .
H64A H 0.7904 1.0353 0.7303 0.069 Uiso 1 1 calc R . .
H64B H 0.8110 0.9842 0.6657 0.069 Uiso 1 1 calc R . .
H64C H 0.7581 0.9277 0.7172 0.069 Uiso 1 1 calc R . .
C65 C 0.2924(5) 0.6926(4) 0.3929(3) 0.0264(12) Uani 1 1 d . . .
H65 H 0.3308 0.7512 0.4287 0.032 Uiso 1 1 calc R . .
C66 C 0.4557(4) 0.6695(4) 0.4521(3) 0.0319(12) Uani 1 1 d . . .
H66A H 0.5012 0.6772 0.4237 0.048 Uiso 1 1 calc R . .
H66B H 0.4608 0.6237 0.4818 0.048 Uiso 1 1 calc R . .
H66C H 0.4798 0.7283 0.4878 0.048 Uiso 1 1 calc R . .
C67 C 0.2872(5) 0.5443(4) 0.3445(4) 0.0416(15) Uani 1 1 d . . .
H67A H 0.2097 0.5255 0.3215 0.062 Uiso 1 1 calc R . .
H67B H 0.3027 0.5014 0.3745 0.062 Uiso 1 1 calc R . .
H67C H 0.3123 0.5439 0.3030 0.062 Uiso 1 1 calc R . .
C68 C 0.4081(5) 0.3841(5) 0.7966(4) 0.0427(15) Uani 1 1 d . . .
H68A H 0.4463 0.4194 0.8511 0.064 Uiso 1 1 calc R . .
H68B H 0.3464 0.3280 0.7909 0.064 Uiso 1 1 calc R . .
H68C H 0.3829 0.4212 0.7638 0.064 Uiso 1 1 calc 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'
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
O5 Mn1 N2 97.11(14) . . ?
O5 Mn1 O3 81.21(14) . . ?
N2 Mn1 O3 139.70(14) . . ?
O5 Mn1 N6 87.11(15) . . ?
N2 Mn1 N6 79.21(14) . . ?
O3 Mn1 N6 140.29(14) . . ?
O5 Mn1 N1 132.96(15) . . ?
N2 Mn1 N1 70.70(14) . . ?
O3 Mn1 N1 81.17(14) . . ?
N6 Mn1 N1 131.34(15) . . ?
O5 Mn1 N5 119.68(15) . . ?
N2 Mn1 N5 128.93(15) . . ?
O3 Mn1 N5 83.71(14) . . ?
N6 Mn1 N5 69.50(14) . . ?
N1 Mn1 N5 101.19(13) . . ?
O1 Mn2 O2 89.66(13) . . ?
O1 Mn2 N3 87.36(14) . . ?
O2 Mn2 N3 176.59(15) . . ?
O1 Mn2 N7 168.33(16) . . ?
O2 Mn2 N7 86.99(14) . . ?
N3 Mn2 N7 95.61(15) . . ?
O1 Mn2 O6 99.66(14) . . ?
O2 Mn2 O6 93.13(13) . . ?
N3 Mn2 O6 89.02(15) . . ?
N7 Mn2 O6 91.69(15) . . ?
O1 Mn2 O4 83.32(13) . . ?
O2 Mn2 O4 89.96(13) . . ?
N3 Mn2 O4 88.04(14) . . ?
N7 Mn2 O4 85.50(14) . . ?
O6 Mn2 O4 175.71(12) . . ?
O10 Mn3 O9 86.84(13) . . ?
O10 Mn3 N11 173.87(14) . . ?
O9 Mn3 N11 87.47(14) . . ?
O10 Mn3 N15 86.38(14) . . ?
O9 Mn3 N15 172.14(15) . . ?
N11 Mn3 N15 99.45(15) . . ?
O10 Mn3 O13 89.38(13) . . ?
O9 Mn3 O13 90.69(13) . . ?
N11 Mn3 O13 92.97(14) . . ?
N15 Mn3 O13 85.25(14) . . ?
O10 Mn3 O11 92.18(13) . . ?
O9 Mn3 O11 99.14(13) . . ?
N11 Mn3 O11 86.48(14) . . ?
N15 Mn3 O11 85.10(13) . . ?
O13 Mn3 O11 170.11(12) . . ?
O7 Mn4 N10 89.60(13) . . ?
O7 Mn4 N14 92.04(13) . . ?
N10 Mn4 N14 84.92(14) . . ?
O7 Mn4 N9 96.63(13) . . ?
N10 Mn4 N9 74.62(14) . . ?
N14 Mn4 N9 157.66(14) . . ?
O7 Mn4 N13 101.79(13) . . ?
N10 Mn4 N13 155.67(14) . . ?
N14 Mn4 N13 73.37(14) . . ?
N9 Mn4 N13 124.34(14) . . ?
O7 Mn4 O12 176.36(12) . . ?
N10 Mn4 O12 87.13(13) . . ?
N14 Mn4 O12 86.09(13) . . ?
N9 Mn4 O12 84.04(13) . . ?
N13 Mn4 O12 80.68(13) . . ?
C13 O1 Mn2 128.4(3) . . ?
C26 O2 Mn2 128.5(3) . . ?
Mn1 O3 H3A 108.4 . . ?
Mn1 O3 H3B 113.4 . . ?
H3A O3 H3B 111.2 . . ?
Mn2 O4 H4A 116.2 . . ?
Mn2 O4 H4B 121.0 . . ?
H4A O4 H4B 115.5 . . ?
C27 O5 Mn1 136.4(3) . . ?
C27 O6 Mn2 137.9(3) . . ?
C34 O7 Mn4 108.8(3) . . ?
C47 O9 Mn3 132.0(3) . . ?
C60 O10 Mn3 128.8(3) . . ?
Mn3 O11 H11A 109.5 . . ?
Mn3 O11 H11B 120(3) . . ?
H11A O11 H11B 120.3 . . ?
C61 O12 Mn4 125.8(3) . . ?
C61 O12 H12A 108(4) . . ?
Mn4 O12 H12A 109(4) . . ?
C62 O13 Mn3 115.0(3) . . ?
H15A O15 H15B 102.4 . . ?
H16A O16 H16B 117.0 . . ?
H17A O17 H17B 111.6 . . ?
C68 O18 H18 109.5 . . ?
H19A O19 H19B 114.6 . . ?
H20A O20 H20B 115.2 . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Mn1 125.1(3) . . ?
C5 N1 Mn1 117.3(3) . . ?
C6 N2 N3 104.7(4) . . ?
C6 N2 Mn1 120.7(3) . . ?
N3 N2 Mn1 134.6(3) . . ?
C7 N3 N2 107.3(3) . . ?
C7 N3 Mn2 128.0(3) . . ?
N2 N3 Mn2 124.7(3) . . ?
C6 N4 C7 102.4(4) . . ?
C14 N5 C18 117.3(4) . . ?
C14 N5 Mn1 126.2(3) . . ?
C18 N5 Mn1 116.5(3) . . ?
C19 N6 N7 105.1(4) . . ?
C19 N6 Mn1 121.1(3) . . ?
N7 N6 Mn1 130.8(3) . . ?
C20 N7 N6 107.3(4) . . ?
C20 N7 Mn2 126.7(3) . . ?
N6 N7 Mn2 125.7(3) . . ?
C19 N8 C20 102.9(4) . . ?
C19 N8 H8A 111.6 . . ?
C20 N8 H8A 141.4 . . ?
C35 N9 C39 118.1(4) . . ?
C35 N9 Mn4 126.4(3) . . ?
C39 N9 Mn4 115.5(3) . . ?
C40 N10 N11 105.3(3) . . ?
C40 N10 Mn4 115.1(3) . . ?
N11 N10 Mn4 139.6(3) . . ?
C41 N11 N10 105.8(3) . . ?
C41 N11 Mn3 128.1(3) . . ?
N10 N11 Mn3 125.5(3) . . ?
C41 N12 C40 103.0(4) . . ?
C41 N12 H12 128.5 . . ?
C40 N12 H12 128.5 . . ?
C48 N13 C52 118.3(4) . . ?
C48 N13 Mn4 125.2(3) . . ?
C52 N13 Mn4 116.2(3) . . ?
C53 N14 N15 105.6(3) . . ?
C53 N14 Mn4 116.5(3) . . ?
N15 N14 Mn4 137.9(3) . . ?
C54 N15 N14 106.7(4) . . ?
C54 N15 Mn3 126.9(3) . . ?
N14 N15 Mn3 126.2(3) . . ?
C54 N16 C53 102.2(4) . . ?
C62 N17 C63 120.8(5) . . ?
C62 N17 C64 119.8(5) . . ?
C63 N17 C64 118.9(5) . . ?
C65 N18 C66 121.7(5) . . ?
C65 N18 C67 120.7(5) . . ?
C66 N18 C67 117.6(4) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 C6 113.6(4) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 N4 114.3(4) . . ?
N2 C6 C5 117.7(4) . . ?
N4 C6 C5 128.0(4) . . ?
N3 C7 N4 111.3(4) . . ?
N3 C7 C8 122.6(4) . . ?
N4 C7 C8 126.0(4) . . ?
C9 C8 C13 118.8(4) . . ?
C9 C8 C7 121.2(4) . . ?
C13 C8 C7 120.0(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12B 119.5 . . ?
C13 C12 H12B 119.5 . . ?
O1 C13 C12 117.6(4) . . ?
O1 C13 C8 123.7(4) . . ?
C12 C13 C8 118.7(4) . . ?
N5 C14 C15 123.5(5) . . ?
N5 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 118.7(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N5 C18 C17 122.7(4) . . ?
N5 C18 C19 113.6(4) . . ?
C17 C18 C19 123.7(4) . . ?
N6 C19 N8 113.6(4) . . ?
N6 C19 C18 117.5(4) . . ?
N8 C19 C18 128.8(4) . . ?
N7 C20 N8 111.1(4) . . ?
N7 C20 C21 123.2(4) . . ?
N8 C20 C21 125.5(4) . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 C20 120.5(4) . . ?
C26 C21 C20 120.6(4) . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
O2 C26 C25 117.7(4) . . ?
O2 C26 C21 123.6(4) . . ?
C25 C26 C21 118.8(4) . . ?
O6 C27 O5 126.4(4) . . ?
O6 C27 C28 116.8(4) . . ?
O5 C27 C28 116.7(4) . . ?
C33 C28 C29 119.3(4) . . ?
C33 C28 C27 118.9(4) . . ?
C29 C28 C27 121.8(4) . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 C34 119.5(4) . . ?
C31 C32 C34 121.5(4) . . ?
C32 C33 C28 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
O8 C34 O7 122.9(4) . . ?
O8 C34 C32 120.4(4) . . ?
O7 C34 C32 116.6(4) . . ?
N9 C35 C36 123.0(4) . . ?
N9 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 118.6(4) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 118.8(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
N9 C39 C38 122.4(4) . . ?
N9 C39 C40 115.0(4) . . ?
C38 C39 C40 122.6(4) . . ?
N10 C40 N12 113.8(4) . . ?
N10 C40 C39 119.7(4) . . ?
N12 C40 C39 126.5(4) . . ?
N12 C41 N11 112.1(4) . . ?
N12 C41 C42 124.0(4) . . ?
N11 C41 C42 123.8(4) . . ?
C43 C42 C47 119.9(4) . . ?
C43 C42 C41 119.1(4) . . ?
C47 C42 C41 120.7(4) . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 118.9(4) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
O9 C47 C42 123.3(4) . . ?
O9 C47 C46 118.4(4) . . ?
C42 C47 C46 118.2(4) . . ?
N13 C48 C49 122.9(4) . . ?
N13 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 119.1(4) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
N13 C52 C51 121.9(4) . . ?
N13 C52 C53 114.5(4) . . ?
C51 C52 C53 123.7(4) . . ?
N14 C53 N16 113.7(4) . . ?
N14 C53 C52 119.1(4) . . ?
N16 C53 C52 127.2(4) . . ?
N16 C54 N15 111.8(4) . . ?
N16 C54 C55 124.8(4) . . ?
N15 C54 C55 123.4(4) . . ?
C56 C55 C60 119.0(4) . . ?
C56 C55 C54 120.5(4) . . ?
C60 C55 C54 120.6(4) . . ?
C57 C56 C55 121.5(4) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 119.1(4) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C59 C58 C57 120.8(5) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 120.6(5) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
O10 C60 C59 118.7(4) . . ?
O10 C60 C55 122.2(4) . . ?
C59 C60 C55 119.0(4) . . ?
O12 C61 H61A 109.5 . . ?
O12 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O12 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O13 C62 N17 125.1(5) . . ?
O13 C62 H62 117.5 . . ?
N17 C62 H62 117.5 . . ?
N17 C63 H63A 109.5 . . ?
N17 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N17 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N17 C64 H64A 109.5 . . ?
N17 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N17 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O14 C65 N18 124.7(5) . . ?
O14 C65 H65 117.6 . . ?
N18 C65 H65 117.6 . . ?
N18 C66 H66A 109.5 . . ?
N18 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N18 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N18 C67 H67A 109.5 . . ?
N18 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N18 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O18 C68 H68A 109.5 . . ?
O18 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O18 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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 O5 2.121(3) . ?
Mn1 N2 2.206(4) . ?
Mn1 O3 2.207(4) . ?
Mn1 N6 2.217(4) . ?
Mn1 N1 2.338(4) . ?
Mn1 N5 2.385(4) . ?
Mn2 O1 1.864(3) . ?
Mn2 O2 1.904(3) . ?
Mn2 N3 1.989(4) . ?
Mn2 N7 1.993(4) . ?
Mn2 O6 2.125(4) . ?
Mn2 O4 2.449(4) . ?
Mn3 O10 1.890(3) . ?
Mn3 O9 1.895(3) . ?
Mn3 N11 1.996(4) . ?
Mn3 N15 2.031(4) . ?
Mn3 O13 2.280(3) . ?
Mn3 O11 2.303(3) . ?
Mn4 O7 2.138(3) . ?
Mn4 N10 2.195(4) . ?
Mn4 N14 2.219(4) . ?
Mn4 N9 2.245(4) . ?
Mn4 N13 2.267(4) . ?
Mn4 O12 2.295(3) . ?
O1 C13 1.336(5) . ?
O2 C26 1.341(5) . ?
O3 H3A 0.8843 . ?
O3 H3B 0.8590 . ?
O4 H4A 0.8488 . ?
O4 H4B 0.8555 . ?
O5 C27 1.256(6) . ?
O6 C27 1.254(6) . ?
O7 C34 1.275(6) . ?
O8 C34 1.251(6) . ?
O9 C47 1.345(5) . ?
O10 C60 1.353(5) . ?
O11 H11A 0.8200 . ?
O11 H11B 0.851(9) . ?
O12 C61 1.421(6) . ?
O12 H12A 0.851(9) . ?
O13 C62 1.251(6) . ?
O14 C65 1.236(7) . ?
O15 H15A 0.8423 . ?
O15 H15B 1.0846 . ?
O16 H16A 0.8483 . ?
O16 H16B 0.8430 . ?
O17 H17A 0.8155 . ?
O17 H17B 0.9330 . ?
O18 C68 1.412(8) . ?
O18 H18 0.8200 . ?
O19 H19A 1.1042 . ?
O19 H19B 1.1576 . ?
O20 H20A 0.8586 . ?
O20 H20B 0.8489 . ?
N1 C1 1.333(6) . ?
N1 C5 1.356(6) . ?
N2 C6 1.330(6) . ?
N2 N3 1.365(5) . ?
N3 C7 1.342(6) . ?
N4 C6 1.340(6) . ?
N4 C7 1.357(6) . ?
N5 C14 1.339(6) . ?
N5 C18 1.358(6) . ?
N6 C19 1.320(6) . ?
N6 N7 1.367(5) . ?
N7 C20 1.340(6) . ?
N8 C19 1.347(6) . ?
N8 C20 1.349(6) . ?
N8 H8A 0.9023 . ?
N9 C35 1.339(6) . ?
N9 C39 1.347(6) . ?
N10 C40 1.333(6) . ?
N10 N11 1.365(5) . ?
N11 C41 1.360(6) . ?
N12 C41 1.332(6) . ?
N12 C40 1.335(6) . ?
N12 H12 0.8600 . ?
N13 C48 1.339(6) . ?
N13 C52 1.355(6) . ?
N14 C53 1.328(6) . ?
N14 N15 1.357(5) . ?
N15 C54 1.352(6) . ?
N16 C54 1.350(6) . ?
N16 C53 1.353(6) . ?
N17 C62 1.314(7) . ?
N17 C63 1.452(7) . ?
N17 C64 1.457(7) . ?
N18 C65 1.323(7) . ?
N18 C66 1.442(7) . ?
N18 C67 1.456(7) . ?
C1 C2 1.393(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.471(7) . ?
C7 C8 1.458(7) . ?
C8 C9 1.399(7) . ?
C8 C13 1.419(6) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(7) . ?
C12 H12B 0.9300 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.466(6) . ?
C20 C21 1.455(6) . ?
C21 C22 1.402(6) . ?
C21 C26 1.412(6) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(6) . ?
C25 H25 0.9300 . ?
C27 C28 1.508(6) . ?
C28 C33 1.390(6) . ?
C28 C29 1.393(7) . ?
C29 C30 1.385(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(6) . ?
C32 C34 1.501(6) . ?
C33 H33 0.9300 . ?
C35 C36 1.385(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.462(7) . ?
C41 C42 1.453(6) . ?
C42 C43 1.400(6) . ?
C42 C47 1.401(7) . ?
C43 C44 1.380(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.407(6) . ?
C46 H46 0.9300 . ?
C48 C49 1.388(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.380(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.385(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.469(6) . ?
C54 C55 1.460(7) . ?
C55 C56 1.406(6) . ?
C55 C60 1.408(6) . ?
C56 C57 1.379(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.391(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.401(7) . ?
C59 H59 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
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
O2 Mn2 O1 C13 142.9(4) . . . . ?
N3 Mn2 O1 C13 -35.5(4) . . . . ?
N7 Mn2 O1 C13 69.6(8) . . . . ?
O6 Mn2 O1 C13 -124.0(4) . . . . ?
O4 Mn2 O1 C13 52.9(4) . . . . ?
O1 Mn2 O2 C26 -135.0(4) . . . . ?
N3 Mn2 O2 C26 -106(2) . . . . ?
N7 Mn2 O2 C26 33.8(4) . . . . ?
O6 Mn2 O2 C26 125.4(4) . . . . ?
O4 Mn2 O2 C26 -51.7(4) . . . . ?
N2 Mn1 O5 C27 -27.0(5) . . . . ?
O3 Mn1 O5 C27 -166.4(5) . . . . ?
N6 Mn1 O5 C27 51.7(5) . . . . ?
N1 Mn1 O5 C27 -97.2(5) . . . . ?
N5 Mn1 O5 C27 116.1(5) . . . . ?
O1 Mn2 O6 C27 173.5(4) . . . . ?
O2 Mn2 O6 C27 -96.4(4) . . . . ?
N3 Mn2 O6 C27 86.3(4) . . . . ?
N7 Mn2 O6 C27 -9.3(4) . . . . ?
O4 Mn2 O6 C27 39.7(18) . . . . ?
N10 Mn4 O7 C34 -141.1(3) . . . . ?
N14 Mn4 O7 C34 134.0(3) . . . . ?
N9 Mn4 O7 C34 -66.6(3) . . . . ?
N13 Mn4 O7 C34 60.6(3) . . . . ?
O12 Mn4 O7 C34 -166.9(18) . . . . ?
O10 Mn3 O9 C47 -158.7(4) . . . . ?
N11 Mn3 O9 C47 23.5(4) . . . . ?
N15 Mn3 O9 C47 -128.2(10) . . . . ?
O13 Mn3 O9 C47 -69.4(4) . . . . ?
O11 Mn3 O9 C47 109.6(4) . . . . ?
O9 Mn3 O10 C60 138.1(4) . . . . ?
N11 Mn3 O10 C60 160.0(12) . . . . ?
N15 Mn3 O10 C60 -37.9(4) . . . . ?
O13 Mn3 O10 C60 47.4(4) . . . . ?
O11 Mn3 O10 C60 -122.8(4) . . . . ?
O7 Mn4 O12 C61 170.1(18) . . . . ?
N10 Mn4 O12 C61 144.3(4) . . . . ?
N14 Mn4 O12 C61 -130.6(4) . . . . ?
N9 Mn4 O12 C61 69.4(4) . . . . ?
N13 Mn4 O12 C61 -56.9(4) . . . . ?
O10 Mn3 O13 C62 45.9(3) . . . . ?
O9 Mn3 O13 C62 -40.9(3) . . . . ?
N11 Mn3 O13 C62 -128.4(3) . . . . ?
N15 Mn3 O13 C62 132.3(3) . . . . ?
O11 Mn3 O13 C62 145.1(7) . . . . ?
O5 Mn1 N1 C1 -97.2(4) . . . . ?
N2 Mn1 N1 C1 -178.7(4) . . . . ?
O3 Mn1 N1 C1 -28.0(4) . . . . ?
N6 Mn1 N1 C1 126.2(4) . . . . ?
N5 Mn1 N1 C1 53.7(4) . . . . ?
O5 Mn1 N1 C5 80.4(4) . . . . ?
N2 Mn1 N1 C5 -1.1(3) . . . . ?
O3 Mn1 N1 C5 149.6(3) . . . . ?
N6 Mn1 N1 C5 -56.2(4) . . . . ?
N5 Mn1 N1 C5 -128.7(3) . . . . ?
O5 Mn1 N2 C6 -131.0(3) . . . . ?
O3 Mn1 N2 C6 -46.2(4) . . . . ?
N6 Mn1 N2 C6 143.4(4) . . . . ?
N1 Mn1 N2 C6 2.2(3) . . . . ?
N5 Mn1 N2 C6 91.1(4) . . . . ?
O5 Mn1 N2 N3 44.5(4) . . . . ?
O3 Mn1 N2 N3 129.3(4) . . . . ?
N6 Mn1 N2 N3 -41.1(4) . . . . ?
N1 Mn1 N2 N3 177.7(4) . . . . ?
N5 Mn1 N2 N3 -93.4(4) . . . . ?
C6 N2 N3 C7 1.4(5) . . . . ?
Mn1 N2 N3 C7 -174.6(3) . . . . ?
C6 N2 N3 Mn2 -179.7(3) . . . . ?
Mn1 N2 N3 Mn2 4.3(6) . . . . ?
O1 Mn2 N3 C7 21.7(4) . . . . ?
O2 Mn2 N3 C7 -8(3) . . . . ?
N7 Mn2 N3 C7 -147.0(4) . . . . ?
O6 Mn2 N3 C7 121.4(4) . . . . ?
O4 Mn2 N3 C7 -61.7(4) . . . . ?
O1 Mn2 N3 N2 -157.1(3) . . . . ?
O2 Mn2 N3 N2 174(2) . . . . ?
N7 Mn2 N3 N2 34.3(4) . . . . ?
O6 Mn2 N3 N2 -57.3(3) . . . . ?
O4 Mn2 N3 N2 119.5(3) . . . . ?
O5 Mn1 N5 C14 110.7(4) . . . . ?
N2 Mn1 N5 C14 -119.2(4) . . . . ?
O3 Mn1 N5 C14 34.6(4) . . . . ?
N6 Mn1 N5 C14 -175.3(4) . . . . ?
N1 Mn1 N5 C14 -45.1(4) . . . . ?
O5 Mn1 N5 C18 -67.6(4) . . . . ?
N2 Mn1 N5 C18 62.4(4) . . . . ?
O3 Mn1 N5 C18 -143.8(3) . . . . ?
N6 Mn1 N5 C18 6.4(3) . . . . ?
N1 Mn1 N5 C18 136.6(3) . . . . ?
O5 Mn1 N6 C19 111.4(4) . . . . ?
N2 Mn1 N6 C19 -150.8(4) . . . . ?
O3 Mn1 N6 C19 38.9(4) . . . . ?
N1 Mn1 N6 C19 -98.8(4) . . . . ?
N5 Mn1 N6 C19 -11.8(3) . . . . ?
O5 Mn1 N6 N7 -46.0(4) . . . . ?
N2 Mn1 N6 N7 51.8(4) . . . . ?
O3 Mn1 N6 N7 -118.5(4) . . . . ?
N1 Mn1 N6 N7 103.8(4) . . . . ?
N5 Mn1 N6 N7 -169.2(4) . . . . ?
C19 N6 N7 C20 -0.3(5) . . . . ?
Mn1 N6 N7 C20 159.8(3) . . . . ?
C19 N6 N7 Mn2 174.6(3) . . . . ?
Mn1 N6 N7 Mn2 -25.3(5) . . . . ?
O1 Mn2 N7 C20 45.6(9) . . . . ?
O2 Mn2 N7 C20 -27.9(4) . . . . ?
N3 Mn2 N7 C20 149.9(4) . . . . ?
O6 Mn2 N7 C20 -121.0(4) . . . . ?
O4 Mn2 N7 C20 62.3(4) . . . . ?
O1 Mn2 N7 N6 -128.3(7) . . . . ?
O2 Mn2 N7 N6 158.2(4) . . . . ?
N3 Mn2 N7 N6 -24.1(4) . . . . ?
O6 Mn2 N7 N6 65.1(4) . . . . ?
O4 Mn2 N7 N6 -111.6(4) . . . . ?
O7 Mn4 N9 C35 90.4(4) . . . . ?
N10 Mn4 N9 C35 178.2(4) . . . . ?
N14 Mn4 N9 C35 -157.4(4) . . . . ?
N13 Mn4 N9 C35 -18.7(4) . . . . ?
O12 Mn4 N9 C35 -93.1(4) . . . . ?
O7 Mn4 N9 C39 -91.6(3) . . . . ?
N10 Mn4 N9 C39 -3.9(3) . . . . ?
N14 Mn4 N9 C39 20.5(5) . . . . ?
N13 Mn4 N9 C39 159.2(3) . . . . ?
O12 Mn4 N9 C39 84.8(3) . . . . ?
O7 Mn4 N10 C40 100.0(3) . . . . ?
N14 Mn4 N10 C40 -167.9(3) . . . . ?
N9 Mn4 N10 C40 3.0(3) . . . . ?
N13 Mn4 N10 C40 -141.3(3) . . . . ?
O12 Mn4 N10 C40 -81.6(3) . . . . ?
O7 Mn4 N10 N11 -80.6(4) . . . . ?
N14 Mn4 N10 N11 11.5(4) . . . . ?
N9 Mn4 N10 N11 -177.6(4) . . . . ?
N13 Mn4 N10 N11 38.1(6) . . . . ?
O12 Mn4 N10 N11 97.8(4) . . . . ?
C40 N10 N11 C41 -0.6(4) . . . . ?
Mn4 N10 N11 C41 180.0(3) . . . . ?
C40 N10 N11 Mn3 -172.3(3) . . . . ?
Mn4 N10 N11 Mn3 8.2(6) . . . . ?
O10 Mn3 N11 C41 -32.6(15) . . . . ?
O9 Mn3 N11 C41 -10.7(4) . . . . ?
N15 Mn3 N11 C41 165.5(3) . . . . ?
O13 Mn3 N11 C41 79.8(4) . . . . ?
O11 Mn3 N11 C41 -110.1(4) . . . . ?
O10 Mn3 N11 N10 137.3(12) . . . . ?
O9 Mn3 N11 N10 159.1(3) . . . . ?
N15 Mn3 N11 N10 -24.6(3) . . . . ?
O13 Mn3 N11 N10 -110.3(3) . . . . ?
O11 Mn3 N11 N10 59.8(3) . . . . ?
O7 Mn4 N13 C48 -93.4(4) . . . . ?
N10 Mn4 N13 C48 150.3(4) . . . . ?
N14 Mn4 N13 C48 178.0(4) . . . . ?
N9 Mn4 N13 C48 13.2(4) . . . . ?
O12 Mn4 N13 C48 89.3(4) . . . . ?
O7 Mn4 N13 C52 93.3(3) . . . . ?
N10 Mn4 N13 C52 -23.1(5) . . . . ?
N14 Mn4 N13 C52 4.7(3) . . . . ?
N9 Mn4 N13 C52 -160.1(3) . . . . ?
O12 Mn4 N13 C52 -84.0(3) . . . . ?
O7 Mn4 N14 C53 -103.0(3) . . . . ?
N10 Mn4 N14 C53 167.6(3) . . . . ?
N9 Mn4 N14 C53 144.0(4) . . . . ?
N13 Mn4 N14 C53 -1.3(3) . . . . ?
O12 Mn4 N14 C53 80.1(3) . . . . ?
O7 Mn4 N14 N15 75.0(4) . . . . ?
N10 Mn4 N14 N15 -14.4(4) . . . . ?
N9 Mn4 N14 N15 -38.0(6) . . . . ?
N13 Mn4 N14 N15 176.7(4) . . . . ?
O12 Mn4 N14 N15 -101.9(4) . . . . ?
C53 N14 N15 C54 1.1(4) . . . . ?
Mn4 N14 N15 C54 -177.1(3) . . . . ?
C53 N14 N15 Mn3 175.7(3) . . . . ?
Mn4 N14 N15 Mn3 -2.5(6) . . . . ?
O10 Mn3 N15 C54 17.6(4) . . . . ?
O9 Mn3 N15 C54 -13.0(12) . . . . ?
N11 Mn3 N15 C54 -164.3(4) . . . . ?
O13 Mn3 N15 C54 -72.1(4) . . . . ?
O11 Mn3 N15 C54 110.1(4) . . . . ?
O10 Mn3 N15 N14 -155.9(3) . . . . ?
O9 Mn3 N15 N14 173.5(9) . . . . ?
N11 Mn3 N15 N14 22.2(3) . . . . ?
O13 Mn3 N15 N14 114.4(3) . . . . ?
O11 Mn3 N15 N14 -63.4(3) . . . . ?
C5 N1 C1 C2 2.7(7) . . . . ?
Mn1 N1 C1 C2 -179.7(4) . . . . ?
N1 C1 C2 C3 -1.8(8) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C1 N1 C5 C4 -2.2(7) . . . . ?
Mn1 N1 C5 C4 180.0(4) . . . . ?
C1 N1 C5 C6 177.9(4) . . . . ?
Mn1 N1 C5 C6 0.1(5) . . . . ?
C3 C4 C5 N1 0.9(7) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
N3 N2 C6 N4 -0.7(5) . . . . ?
Mn1 N2 C6 N4 176.0(3) . . . . ?
N3 N2 C6 C5 -179.7(4) . . . . ?
Mn1 N2 C6 C5 -3.0(5) . . . . ?
C7 N4 C6 N2 -0.2(5) . . . . ?
C7 N4 C6 C5 178.6(4) . . . . ?
N1 C5 C6 N2 1.8(6) . . . . ?
C4 C5 C6 N2 -178.1(4) . . . . ?
N1 C5 C6 N4 -177.0(4) . . . . ?
C4 C5 C6 N4 3.1(8) . . . . ?
N2 N3 C7 N4 -1.6(5) . . . . ?
Mn2 N3 C7 N4 179.5(3) . . . . ?
N2 N3 C7 C8 174.9(4) . . . . ?
Mn2 N3 C7 C8 -4.0(6) . . . . ?
C6 N4 C7 N3 1.1(5) . . . . ?
C6 N4 C7 C8 -175.3(4) . . . . ?
N3 C7 C8 C9 171.3(4) . . . . ?
N4 C7 C8 C9 -12.6(7) . . . . ?
N3 C7 C8 C13 -11.4(7) . . . . ?
N4 C7 C8 C13 164.6(4) . . . . ?
C13 C8 C9 C10 1.6(7) . . . . ?
C7 C8 C9 C10 178.9(5) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
Mn2 O1 C13 C12 -149.9(3) . . . . ?
Mn2 O1 C13 C8 31.9(6) . . . . ?
C11 C12 C13 O1 -176.6(4) . . . . ?
C11 C12 C13 C8 1.6(7) . . . . ?
C9 C8 C13 O1 175.8(4) . . . . ?
C7 C8 C13 O1 -1.5(7) . . . . ?
C9 C8 C13 C12 -2.3(7) . . . . ?
C7 C8 C13 C12 -179.6(4) . . . . ?
C18 N5 C14 C15 -0.9(7) . . . . ?
Mn1 N5 C14 C15 -179.2(3) . . . . ?
N5 C14 C15 C16 1.2(7) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C14 N5 C18 C17 -0.1(7) . . . . ?
Mn1 N5 C18 C17 178.3(3) . . . . ?
C14 N5 C18 C19 -179.7(4) . . . . ?
Mn1 N5 C18 C19 -1.3(5) . . . . ?
C16 C17 C18 N5 0.7(7) . . . . ?
C16 C17 C18 C19 -179.7(4) . . . . ?
N7 N6 C19 N8 -0.1(5) . . . . ?
Mn1 N6 C19 N8 -162.6(3) . . . . ?
N7 N6 C19 C18 178.3(4) . . . . ?
Mn1 N6 C19 C18 15.9(6) . . . . ?
C20 N8 C19 N6 0.4(5) . . . . ?
C20 N8 C19 C18 -177.8(5) . . . . ?
N5 C18 C19 N6 -8.8(6) . . . . ?
C17 C18 C19 N6 171.6(4) . . . . ?
N5 C18 C19 N8 169.3(4) . . . . ?
C17 C18 C19 N8 -10.3(8) . . . . ?
N6 N7 C20 N8 0.6(5) . . . . ?
Mn2 N7 C20 N8 -174.3(3) . . . . ?
N6 N7 C20 C21 -173.9(4) . . . . ?
Mn2 N7 C20 C21 11.3(6) . . . . ?
C19 N8 C20 N7 -0.6(5) . . . . ?
C19 N8 C20 C21 173.7(4) . . . . ?
N7 C20 C21 C22 -172.4(4) . . . . ?
N8 C20 C21 C22 14.0(7) . . . . ?
N7 C20 C21 C26 12.5(7) . . . . ?
N8 C20 C21 C26 -161.1(4) . . . . ?
C26 C21 C22 C23 2.2(7) . . . . ?
C20 C21 C22 C23 -173.0(4) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C22 C23 C24 C25 -2.0(8) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
Mn2 O2 C26 C25 158.3(3) . . . . ?
Mn2 O2 C26 C21 -22.6(6) . . . . ?
C24 C25 C26 O2 -178.2(4) . . . . ?
C24 C25 C26 C21 2.6(7) . . . . ?
C22 C21 C26 O2 177.1(4) . . . . ?
C20 C21 C26 O2 -7.7(7) . . . . ?
C22 C21 C26 C25 -3.8(6) . . . . ?
C20 C21 C26 C25 171.4(4) . . . . ?
Mn2 O6 C27 O5 -48.5(7) . . . . ?
Mn2 O6 C27 C28 132.4(4) . . . . ?
Mn1 O5 C27 O6 10.5(8) . . . . ?
Mn1 O5 C27 C28 -170.3(3) . . . . ?
O6 C27 C28 C33 -2.7(6) . . . . ?
O5 C27 C28 C33 178.1(4) . . . . ?
O6 C27 C28 C29 177.6(4) . . . . ?
O5 C27 C28 C29 -1.6(7) . . . . ?
C33 C28 C29 C30 0.4(7) . . . . ?
C27 C28 C29 C30 -179.9(4) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C30 C31 C32 C34 -176.7(4) . . . . ?
C31 C32 C33 C28 -1.1(7) . . . . ?
C34 C32 C33 C28 176.7(4) . . . . ?
C29 C28 C33 C32 0.4(7) . . . . ?
C27 C28 C33 C32 -179.3(4) . . . . ?
Mn4 O7 C34 O8 -1.1(5) . . . . ?
Mn4 O7 C34 C32 -178.6(3) . . . . ?
C33 C32 C34 O8 177.1(4) . . . . ?
C31 C32 C34 O8 -5.2(6) . . . . ?
C33 C32 C34 O7 -5.3(6) . . . . ?
C31 C32 C34 O7 172.4(4) . . . . ?
C39 N9 C35 C36 -1.1(6) . . . . ?
Mn4 N9 C35 C36 176.7(3) . . . . ?
N9 C35 C36 C37 0.7(7) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C35 N9 C39 C38 0.3(6) . . . . ?
Mn4 N9 C39 C38 -177.8(3) . . . . ?
C35 N9 C39 C40 -177.8(4) . . . . ?
Mn4 N9 C39 C40 4.1(5) . . . . ?
C37 C38 C39 N9 1.0(7) . . . . ?
C37 C38 C39 C40 178.9(4) . . . . ?
N11 N10 C40 N12 -0.1(5) . . . . ?
Mn4 N10 C40 N12 179.5(3) . . . . ?
N11 N10 C40 C39 178.4(4) . . . . ?
Mn4 N10 C40 C39 -2.0(5) . . . . ?
C41 N12 C40 N10 0.7(5) . . . . ?
C41 N12 C40 C39 -177.6(4) . . . . ?
N9 C39 C40 N10 -1.4(6) . . . . ?
C38 C39 C40 N10 -179.5(4) . . . . ?
N9 C39 C40 N12 176.8(4) . . . . ?
C38 C39 C40 N12 -1.3(7) . . . . ?
C40 N12 C41 N11 -1.1(5) . . . . ?
C40 N12 C41 C42 175.6(4) . . . . ?
N10 N11 C41 N12 1.1(5) . . . . ?
Mn3 N11 C41 N12 172.5(3) . . . . ?
N10 N11 C41 C42 -175.6(4) . . . . ?
Mn3 N11 C41 C42 -4.2(6) . . . . ?
N12 C41 C42 C43 11.6(6) . . . . ?
N11 C41 C42 C43 -172.0(4) . . . . ?
N12 C41 C42 C47 -161.9(4) . . . . ?
N11 C41 C42 C47 14.4(6) . . . . ?
C47 C42 C43 C44 -0.2(7) . . . . ?
C41 C42 C43 C44 -173.8(4) . . . . ?
C42 C43 C44 C45 -0.1(7) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C44 C45 C46 C47 0.9(7) . . . . ?
Mn3 O9 C47 C42 -20.6(6) . . . . ?
Mn3 O9 C47 C46 162.1(3) . . . . ?
C43 C42 C47 O9 -176.4(4) . . . . ?
C41 C42 C47 O9 -2.9(6) . . . . ?
C43 C42 C47 C46 0.9(6) . . . . ?
C41 C42 C47 C46 174.4(4) . . . . ?
C45 C46 C47 O9 176.2(4) . . . . ?
C45 C46 C47 C42 -1.2(6) . . . . ?
C52 N13 C48 C49 0.5(6) . . . . ?
Mn4 N13 C48 C49 -172.7(3) . . . . ?
N13 C48 C49 C50 0.2(7) . . . . ?
C48 C49 C50 C51 -0.6(7) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C48 N13 C52 C51 -0.8(6) . . . . ?
Mn4 N13 C52 C51 173.0(3) . . . . ?
C48 N13 C52 C53 179.1(4) . . . . ?
Mn4 N13 C52 C53 -7.0(5) . . . . ?
C50 C51 C52 N13 0.5(7) . . . . ?
C50 C51 C52 C53 -179.5(4) . . . . ?
N15 N14 C53 N16 -0.8(5) . . . . ?
Mn4 N14 C53 N16 177.8(3) . . . . ?
N15 N14 C53 C52 179.5(4) . . . . ?
Mn4 N14 C53 C52 -1.9(5) . . . . ?
C54 N16 C53 N14 0.2(5) . . . . ?
C54 N16 C53 C52 179.9(4) . . . . ?
N13 C52 C53 N14 6.1(6) . . . . ?
C51 C52 C53 N14 -174.0(4) . . . . ?
N13 C52 C53 N16 -173.6(4) . . . . ?
C51 C52 C53 N16 6.4(7) . . . . ?
C53 N16 C54 N15 0.5(5) . . . . ?
C53 N16 C54 C55 -178.7(4) . . . . ?
N14 N15 C54 N16 -1.0(5) . . . . ?
Mn3 N15 C54 N16 -175.6(3) . . . . ?
N14 N15 C54 C55 178.2(4) . . . . ?
Mn3 N15 C54 C55 3.7(6) . . . . ?
N16 C54 C55 C56 -15.7(7) . . . . ?
N15 C54 C55 C56 165.2(4) . . . . ?
N16 C54 C55 C60 162.3(4) . . . . ?
N15 C54 C55 C60 -16.8(6) . . . . ?
C60 C55 C56 C57 -0.7(7) . . . . ?
C54 C55 C56 C57 177.3(4) . . . . ?
C55 C56 C57 C58 0.9(7) . . . . ?
C56 C57 C58 C59 -0.1(8) . . . . ?
C57 C58 C59 C60 -0.9(8) . . . . ?
Mn3 O10 C60 C59 -147.1(3) . . . . ?
Mn3 O10 C60 C55 36.4(6) . . . . ?
C58 C59 C60 O10 -175.5(4) . . . . ?
C58 C59 C60 C55 1.2(7) . . . . ?
C56 C55 C60 O10 176.1(4) . . . . ?
C54 C55 C60 O10 -1.9(6) . . . . ?
C56 C55 C60 C59 -0.4(6) . . . . ?
C54 C55 C60 C59 -178.4(4) . . . . ?
Mn3 O13 C62 N17 -135.5(4) . . . . ?
C63 N17 C62 O13 3.6(8) . . . . ?
C64 N17 C62 O13 175.3(5) . . . . ?
C66 N18 C65 O14 178.0(5) . . . . ?
C67 N18 C65 O14 -2.4(8) . . . . ?
