#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014920.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_7014920
loop_
_publ_author_name
'Kotzabasaki, Vasiliki'
'Inglis, Ross'
'Siczek, Milosz'
'Lis, Tadeusz'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 Hexametallic manganese clusters with bulky derivatised
 salicylaldoximes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1699
_journal_paper_doi               10.1039/c0dt01273d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C92 H88 Mn6 N6 O22'
_chemical_formula_sum            'C92 H88 Mn6 N6 O22'
_chemical_formula_weight         1959.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.004(5)
_cell_length_b                   12.887(5)
_cell_length_c                   26.360(9)
_cell_measurement_reflns_used    12557
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      4.68
_cell_volume                     4328(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.(2010)'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.(2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur PX KM4CCD'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30246
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                6849
_reflns_number_total             12349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01273D.TXT
_cod_data_source_block           bk170ap
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7014920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.52516(3) 0.61710(2) 0.481984(11) 0.01420(8) Uani 1 1 d . . .
Mn2 Mn 0.56222(3) 0.59292(2) 0.607812(11) 0.01537(8) Uani 1 1 d . . .
Mn3 Mn 0.37943(3) 0.74493(3) 0.545437(11) 0.01609(8) Uani 1 1 d . . .
O1 O 0.49285(10) 0.65740(10) 0.54599(5) 0.0137(3) Uani 1 1 d . . .
O11 O 0.53430(11) 0.55929(10) 0.41718(5) 0.0150(3) Uani 1 1 d . . .
O21 O 0.34346(11) 0.74724(11) 0.47180(5) 0.0192(3) Uani 1 1 d . . .
N11 N 0.41764(13) 0.71614(12) 0.44480(6) 0.0149(4) Uani 1 1 d . . .
C11 C 0.54182(16) 0.62229(16) 0.37716(7) 0.0142(5) Uani 1 1 d . . .
C21 C 0.47543(16) 0.70891(15) 0.36417(7) 0.0144(5) Uani 1 1 d . . .
C31 C 0.48373(16) 0.76612(16) 0.31973(7) 0.0169(5) Uani 1 1 d . . .
H31 H 0.4385 0.8238 0.3100 0.020 Uiso 1 1 calc R . .
C41 C 0.55604(17) 0.74065(17) 0.28978(8) 0.0205(5) Uani 1 1 d . . .
H41 H 0.5610 0.7808 0.2601 0.025 Uiso 1 1 calc R . .
C51 C 0.62087(18) 0.65618(17) 0.30352(8) 0.0218(5) Uani 1 1 d . . .
H51 H 0.6712 0.6386 0.2833 0.026 Uiso 1 1 calc R . .
C61 C 0.61337(17) 0.59688(16) 0.34640(7) 0.0193(5) Uani 1 1 d . . .
H61 H 0.6576 0.5381 0.3549 0.023 Uiso 1 1 calc R . .
C71 C 0.39974(16) 0.74182(15) 0.39561(7) 0.0143(4) Uani 1 1 d . . .
C81 C 0.30649(16) 0.80433(16) 0.37206(8) 0.0158(5) Uani 1 1 d . . .
C91 C 0.24187(17) 0.76916(16) 0.32658(8) 0.0179(5) Uani 1 1 d . . .
H91 H 0.2585 0.7065 0.3110 0.021 Uiso 1 1 calc R . .
C101 C 0.15379(18) 0.82494(17) 0.30398(8) 0.0247(6) Uani 1 1 d . . .
H101 H 0.1088 0.7992 0.2737 0.030 Uiso 1 1 calc R . .
C111 C 0.13111(18) 0.91752(17) 0.32523(8) 0.0252(6) Uani 1 1 d . . .
H111 H 0.0711 0.9562 0.3093 0.030 Uiso 1 1 calc R . .
C121 C 0.19571(18) 0.95454(17) 0.36993(8) 0.0224(5) Uani 1 1 d . . .
H121 H 0.1805 1.0191 0.3842 0.027 Uiso 1 1 calc R . .
C131 C 0.28207(16) 0.89771(16) 0.39371(7) 0.0182(5) Uani 1 1 d . . .
H131 H 0.3250 0.9223 0.4249 0.022 Uiso 1 1 calc R . .
O12 O 0.26266(11) 0.82723(11) 0.54343(5) 0.0206(4) Uani 1 1 d . . .
O22 O 0.46235(11) 0.64757(11) 0.64526(5) 0.0186(3) Uani 1 1 d . . .
N12 N 0.37963(13) 0.70640(13) 0.61959(6) 0.0158(4) Uani 1 1 d . . .
C12 C 0.19965(17) 0.84093(16) 0.57662(8) 0.0182(5) Uani 1 1 d . . .
C22 C 0.21809(17) 0.79569(16) 0.62658(8) 0.0179(5) Uani 1 1 d . . .
C32 C 0.14519(18) 0.81716(17) 0.65844(8) 0.0233(5) Uani 1 1 d . . .
H32 H 0.1558 0.7869 0.6919 0.028 Uiso 1 1 calc R . .
C42 C 0.06004(18) 0.87990(17) 0.64270(9) 0.0276(6) Uani 1 1 d . . .
H42 H 0.0128 0.8931 0.6652 0.033 Uiso 1 1 calc R . .
C52 C 0.04268(18) 0.92458(17) 0.59334(8) 0.0245(6) Uani 1 1 d . . .
H52 H -0.0163 0.9683 0.5821 0.029 Uiso 1 1 calc R . .
C62 C 0.11130(17) 0.90484(16) 0.56133(8) 0.0210(5) Uani 1 1 d . . .
H62 H 0.0988 0.9352 0.5278 0.025 Uiso 1 1 calc R . .
C72 C 0.30860(17) 0.73005(16) 0.64674(7) 0.0161(5) Uani 1 1 d . . .
C82 C 0.32114(17) 0.69074(17) 0.70113(8) 0.0197(5) Uani 1 1 d . . .
C92 C 0.38122(18) 0.74451(19) 0.74183(8) 0.0288(6) Uani 1 1 d . . .
H92 H 0.4188 0.8046 0.7353 0.035 Uiso 1 1 calc R . .
C102 C 0.3868(2) 0.7107(2) 0.79249(9) 0.0399(7) Uani 1 1 d . . .
H102 H 0.4281 0.7477 0.8205 0.048 Uiso 1 1 calc R . .
C112 C 0.3323(2) 0.6236(2) 0.80184(9) 0.0392(7) Uani 1 1 d . . .
H112 H 0.3363 0.6004 0.8364 0.047 Uiso 1 1 calc R . .
C122 C 0.2719(2) 0.56983(19) 0.76149(9) 0.0336(7) Uani 1 1 d . . .
H122 H 0.2349 0.5094 0.7682 0.040 Uiso 1 1 calc R . .
C132 C 0.26509(18) 0.60397(18) 0.71093(8) 0.0253(6) Uani 1 1 d . . .
H132 H 0.2221 0.5679 0.6831 0.030 Uiso 1 1 calc R . .
O13 O 0.64075(11) 0.52479(10) 0.66595(5) 0.0176(3) Uani 1 1 d . . .
O23 O 0.60982(10) 0.50423(10) 0.51682(5) 0.0142(3) Uani 1 1 d . . .
N13 N 0.65974(13) 0.52941(12) 0.56694(6) 0.0137(4) Uani 1 1 d . . .
C13 C 0.74451(18) 0.51489(15) 0.67526(8) 0.0182(5) Uani 1 1 d . . .
C23 C 0.80544(17) 0.50747(16) 0.63639(8) 0.0167(5) Uani 1 1 d . . .
C33 C 0.91537(18) 0.50153(16) 0.65135(8) 0.0224(5) Uani 1 1 d . . .
H33 H 0.9565 0.5004 0.6254 0.027 Uiso 1 1 calc R . .
C43 C 0.96506(19) 0.49728(16) 0.70275(8) 0.0252(5) Uani 1 1 d . . .
H43 H 1.0395 0.4946 0.7121 0.030 Uiso 1 1 calc R . .
C53 C 0.90426(19) 0.49698(16) 0.74064(8) 0.0259(6) Uani 1 1 d . . .
H53 H 0.9373 0.4899 0.7760 0.031 Uiso 1 1 calc R . .
C63 C 0.79714(18) 0.50675(16) 0.72736(8) 0.0202(5) Uani 1 1 d . . .
H63 H 0.7574 0.5080 0.7539 0.024 Uiso 1 1 calc R . .
C73 C 0.75684(17) 0.49974(16) 0.58127(8) 0.0153(5) Uani 1 1 d . . .
C83 C 0.81574(16) 0.45606(16) 0.54306(8) 0.0173(5) Uani 1 1 d . . .
C93 C 0.87013(17) 0.36311(17) 0.55298(8) 0.0217(5) Uani 1 1 d . . .
H93 H 0.8708 0.3276 0.5846 0.026 Uiso 1 1 calc R . .
C103 C 0.92336(17) 0.32184(18) 0.51711(9) 0.0266(6) Uani 1 1 d . . .
H103 H 0.9594 0.2576 0.5239 0.032 Uiso 1 1 calc R . .
C113 C 0.92397(17) 0.37419(19) 0.47139(9) 0.0269(6) Uani 1 1 d . . .
H113 H 0.9615 0.3464 0.4471 0.032 Uiso 1 1 calc R . .
C123 C 0.87086(17) 0.46584(18) 0.46100(8) 0.0240(6) Uani 1 1 d . . .
H123 H 0.8713 0.5011 0.4294 0.029 Uiso 1 1 calc R . .
C133 C 0.81620(17) 0.50772(17) 0.49640(8) 0.0208(5) Uani 1 1 d . . .
H133 H 0.7792 0.5713 0.4889 0.025 Uiso 1 1 calc R . .
O14 O 0.67090(11) 0.72548(10) 0.62389(5) 0.0207(4) Uani 1 1 d . . .
H14 H 0.6739 0.7663 0.5985 0.031 Uiso 1 1 d R . .
C14 C 0.69647(19) 0.78611(17) 0.67040(8) 0.0283(6) Uani 1 1 d . . .
H14A H 0.6606 0.7566 0.6969 0.034 Uiso 1 1 calc R . .
H14B H 0.6709 0.8580 0.6631 0.034 Uiso 1 1 calc R . .
C24 C 0.81219(19) 0.78786(17) 0.69109(9) 0.0357(7) Uani 1 1 d . . .
H24A H 0.8271 0.8281 0.7233 0.053 Uiso 1 1 calc R . .
H24B H 0.8476 0.8199 0.6655 0.053 Uiso 1 1 calc R . .
H24C H 0.8378 0.7167 0.6980 0.053 Uiso 1 1 calc R . .
O15 O 0.65354(11) 0.71911(10) 0.48189(5) 0.0186(3) Uani 1 1 d . . .
O25 O 0.67373(11) 0.84699(10) 0.54097(5) 0.0200(4) Uani 1 1 d . . .
C15 C 0.69998(17) 0.79760(17) 0.50384(8) 0.0185(5) Uani 1 1 d . . .
C25 C 0.79622(18) 0.83588(18) 0.48531(9) 0.0280(6) Uani 1 1 d . . .
H25A H 0.7920 0.9124 0.4822 0.034 Uiso 1 1 calc R . .
H25B H 0.8590 0.8192 0.5121 0.034 Uiso 1 1 calc R . .
C35 C 0.81191(18) 0.79194(18) 0.43436(8) 0.0299(6) Uani 1 1 d . . .
H35A H 0.8783 0.8175 0.4270 0.045 Uiso 1 1 calc R . .
H35B H 0.7539 0.8138 0.4067 0.045 Uiso 1 1 calc R . .
H35C H 0.8137 0.7160 0.4363 0.045 Uiso 1 1 calc R . .
O16 O 0.48094(11) 0.87519(11) 0.55582(5) 0.0264(4) Uani 1 1 d . . .
H16 H 0.5413 0.8627 0.5487 0.040 Uiso 1 1 d R . .
C16 C 0.44824(19) 0.98151(17) 0.55560(8) 0.0270(6) Uani 1 1 d . . .
H16A H 0.3818 0.9908 0.5301 0.032 Uiso 1 1 calc R . .
H16B H 0.5022 1.0266 0.5453 0.032 Uiso 1 1 calc R . .
C26 C 0.4327(2) 1.0119(2) 0.60787(10) 0.0458(8) Uani 1 1 d . . .
H26A H 0.4114 1.0848 0.6074 0.069 Uiso 1 1 calc R . .
H26B H 0.4986 1.0025 0.6331 0.069 Uiso 1 1 calc R . .
H26C H 0.3780 0.9683 0.6176 0.069 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
O11 Mn1 O1 168.65(6) . . ?
O11 Mn1 O23 89.98(6) . . ?
O1 Mn1 O23 89.44(6) . . ?
O11 Mn1 N11 88.46(7) . . ?
O1 Mn1 N11 90.19(6) . . ?
O23 Mn1 N11 170.20(6) . . ?
O11 Mn1 O15 92.92(6) . . ?
O1 Mn1 O15 98.42(6) . . ?
O23 Mn1 O15 95.34(6) . . ?
N11 Mn1 O15 94.40(7) . . ?
O11 Mn1 O23 86.13(6) . 3_666 ?
O1 Mn1 O23 82.57(6) . 3_666 ?
O23 Mn1 O23 81.35(6) . 3_666 ?
N11 Mn1 O23 88.89(7) . 3_666 ?
O15 Mn1 O23 176.55(5) . 3_666 ?
O11 Mn1 Mn3 145.25(5) . . ?
O1 Mn1 Mn3 30.36(4) . . ?
O23 Mn1 Mn3 118.34(4) . . ?
N11 Mn1 Mn3 60.10(5) . . ?
O15 Mn1 Mn3 103.21(5) . . ?
O23 Mn1 Mn3 79.33(4) 3_666 . ?
O13 Mn2 O1 174.70(6) . . ?
O13 Mn2 O22 93.74(6) . . ?
O1 Mn2 O22 91.55(6) . . ?
O13 Mn2 N13 87.05(7) . . ?
O1 Mn2 N13 87.70(7) . . ?
O22 Mn2 N13 176.47(7) . . ?
O13 Mn2 O14 89.01(6) . . ?
O1 Mn2 O14 90.10(6) . . ?
O22 Mn2 O14 95.21(6) . . ?
N13 Mn2 O14 88.24(6) . . ?
O13 Mn2 O11 90.62(6) . 3_666 ?
O1 Mn2 O11 89.41(6) . 3_666 ?
O22 Mn2 O11 94.14(6) . 3_666 ?
N13 Mn2 O11 82.41(6) . 3_666 ?
O14 Mn2 O11 170.65(5) . 3_666 ?
O12 Mn3 O1 177.38(7) . . ?
O12 Mn3 O21 85.95(6) . . ?
O1 Mn3 O21 92.85(6) . . ?
O12 Mn3 N12 90.58(7) . . ?
O1 Mn3 N12 89.79(7) . . ?
O21 Mn3 N12 160.86(7) . . ?
O12 Mn3 O16 92.07(7) . . ?
O1 Mn3 O16 90.40(7) . . ?
O21 Mn3 O16 97.96(6) . . ?
N12 Mn3 O16 100.98(7) . . ?
O12 Mn3 Mn1 147.79(5) . . ?
O1 Mn3 Mn1 31.03(4) . . ?
O21 Mn3 Mn1 61.85(5) . . ?
N12 Mn3 Mn1 119.41(5) . . ?
O16 Mn3 Mn1 93.21(5) . . ?
Mn3 O1 Mn2 121.03(7) . . ?
Mn3 O1 Mn1 118.60(7) . . ?
Mn2 O1 Mn1 119.70(7) . . ?
C11 O11 Mn1 119.80(12) . . ?
C11 O11 Mn2 113.65(11) . 3_666 ?
Mn1 O11 Mn2 117.11(6) . 3_666 ?
N11 O21 Mn3 118.11(11) . . ?
C71 N11 O21 115.85(16) . . ?
C71 N11 Mn1 127.82(14) . . ?
O21 N11 Mn1 115.38(11) . . ?
O11 C11 C61 118.42(19) . . ?
O11 C11 C21 121.91(17) . . ?
C61 C11 C21 119.57(18) . . ?
C31 C21 C11 118.12(18) . . ?
C31 C21 C71 119.34(19) . . ?
C11 C21 C71 122.53(18) . . ?
C41 C31 C21 121.7(2) . . ?
C41 C31 H31 119.1 . . ?
C21 C31 H31 119.1 . . ?
C51 C41 C31 119.13(19) . . ?
C51 C41 H41 120.4 . . ?
C31 C41 H41 120.4 . . ?
C41 C51 C61 120.7(2) . . ?
C41 C51 H51 119.7 . . ?
C61 C51 H51 119.7 . . ?
C51 C61 C11 120.7(2) . . ?
C51 C61 H61 119.6 . . ?
C11 C61 H61 119.6 . . ?
N11 C71 C21 118.53(19) . . ?
N11 C71 C81 121.20(18) . . ?
C21 C71 C81 120.26(17) . . ?
C91 C81 C131 119.0(2) . . ?
C91 C81 C71 118.95(19) . . ?
C131 C81 C71 122.06(19) . . ?
C101 C91 C81 120.4(2) . . ?
C101 C91 H91 119.8 . . ?
C81 C91 H91 119.8 . . ?
C111 C101 C91 120.2(2) . . ?
C111 C101 H101 119.9 . . ?
C91 C101 H101 119.9 . . ?
C101 C111 C121 120.1(2) . . ?
C101 C111 H111 119.9 . . ?
C121 C111 H111 119.9 . . ?
C131 C121 C111 120.1(2) . . ?
C131 C121 H121 119.9 . . ?
C111 C121 H121 119.9 . . ?
C121 C131 C81 120.2(2) . . ?
C121 C131 H131 119.9 . . ?
C81 C131 H131 119.9 . . ?
C12 O12 Mn3 132.26(13) . . ?
N12 O22 Mn2 119.50(11) . . ?
C72 N12 O22 115.19(16) . . ?
C72 N12 Mn3 127.38(15) . . ?
O22 N12 Mn3 117.43(11) . . ?
O12 C12 C62 117.84(19) . . ?
O12 C12 C22 123.2(2) . . ?
C62 C12 C22 118.97(19) . . ?
C32 C22 C12 117.6(2) . . ?
C32 C22 C72 118.99(19) . . ?
C12 C22 C72 123.42(19) . . ?
C42 C32 C22 122.3(2) . . ?
C42 C32 H32 118.8 . . ?
C22 C32 H32 118.8 . . ?
C32 C42 C52 119.7(2) . . ?
C32 C42 H42 120.2 . . ?
C52 C42 H42 120.2 . . ?
C62 C52 C42 119.5(2) . . ?
C62 C52 H52 120.2 . . ?
C42 C52 H52 120.2 . . ?
C52 C62 C12 121.9(2) . . ?
C52 C62 H62 119.0 . . ?
C12 C62 H62 119.0 . . ?
N12 C72 C22 122.68(18) . . ?
N12 C72 C82 119.32(19) . . ?
C22 C72 C82 117.98(17) . . ?
C92 C82 C132 119.8(2) . . ?
C92 C82 C72 120.7(2) . . ?
C132 C82 C72 119.4(2) . . ?
C82 C92 C102 120.0(2) . . ?
C82 C92 H92 120.0 . . ?
C102 C92 H92 120.0 . . ?
C112 C102 C92 119.8(2) . . ?
C112 C102 H102 120.1 . . ?
C92 C102 H102 120.1 . . ?
C122 C112 C102 120.5(2) . . ?
C122 C112 H112 119.8 . . ?
C102 C112 H112 119.8 . . ?
C112 C122 C132 119.9(2) . . ?
C112 C122 H122 120.0 . . ?
C132 C122 H122 120.0 . . ?
C82 C132 C122 120.0(2) . . ?
C82 C132 H132 120.0 . . ?
C122 C132 H132 120.0 . . ?
C13 O13 Mn2 124.13(13) . . ?
N13 O23 Mn1 112.80(11) . . ?
N13 O23 Mn1 110.48(10) . 3_666 ?
Mn1 O23 Mn1 98.65(6) . 3_666 ?
C73 N13 O23 116.68(16) . . ?
C73 N13 Mn2 130.42(14) . . ?
O23 N13 Mn2 112.51(12) . . ?
O13 C13 C63 117.6(2) . . ?
O13 C13 C23 124.53(19) . . ?
C63 C13 C23 117.8(2) . . ?
C33 C23 C13 119.0(2) . . ?
C33 C23 C73 119.04(19) . . ?
C13 C23 C73 121.9(2) . . ?
C43 C33 C23 121.8(2) . . ?
C43 C33 H33 119.1 . . ?
C23 C33 H33 119.1 . . ?
C33 C43 C53 118.9(2) . . ?
C33 C43 H43 120.6 . . ?
C53 C43 H43 120.6 . . ?
C63 C53 C43 120.7(2) . . ?
C63 C53 H53 119.7 . . ?
C43 C53 H53 119.7 . . ?
C53 C63 C13 121.7(2) . . ?
C53 C63 H63 119.2 . . ?
C13 C63 H63 119.2 . . ?
N13 C73 C23 117.89(19) . . ?
N13 C73 C83 120.97(19) . . ?
C23 C73 C83 121.11(19) . . ?
C93 C83 C133 118.93(19) . . ?
C93 C83 C73 120.61(19) . . ?
C133 C83 C73 120.45(19) . . ?
C103 C93 C83 120.5(2) . . ?
C103 C93 H93 119.7 . . ?
C83 C93 H93 119.7 . . ?
C113 C103 C93 119.9(2) . . ?
C113 C103 H103 120.0 . . ?
C93 C103 H103 120.0 . . ?
C123 C113 C103 120.3(2) . . ?
C123 C113 H113 119.8 . . ?
C103 C113 H113 119.8 . . ?
C113 C123 C133 120.4(2) . . ?
C113 C123 H123 119.8 . . ?
C133 C123 H123 119.8 . . ?
C123 C133 C83 119.9(2) . . ?
C123 C133 H133 120.1 . . ?
C83 C133 H133 120.1 . . ?
C14 O14 Mn2 128.03(12) . . ?
C14 O14 H14 107.1 . . ?
Mn2 O14 H14 116.9 . . ?
O14 C14 C24 111.33(18) . . ?
O14 C14 H14A 109.4 . . ?
C24 C14 H14A 109.4 . . ?
O14 C14 H14B 109.4 . . ?
C24 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 O15 Mn1 143.28(13) . . ?
O15 C15 O25 125.36(19) . . ?
O15 C15 C25 117.72(19) . . ?
O25 C15 C25 116.90(19) . . ?
C35 C25 C15 115.65(19) . . ?
C35 C25 H25A 108.4 . . ?
C15 C25 H25A 108.4 . . ?
C35 C25 H25B 108.4 . . ?
C15 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 O16 Mn3 125.43(13) . . ?
C16 O16 H16 117.5 . . ?
Mn3 O16 H16 113.4 . . ?
O16 C16 C26 110.09(19) . . ?
O16 C16 H16A 109.6 . . ?
C26 C16 H16A 109.6 . . ?
O16 C16 H16B 109.6 . . ?
C26 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 O11 1.8891(14) . ?
Mn1 O1 1.8914(13) . ?
Mn1 O23 1.9405(15) . ?
Mn1 N11 1.9986(18) . ?
Mn1 O15 2.1253(15) . ?
Mn1 O23 2.3556(15) 3_666 ?
Mn1 Mn3 3.2210(10) . ?
Mn2 O13 1.8799(15) . ?
Mn2 O1 1.8894(14) . ?
Mn2 O22 1.9161(14) . ?
Mn2 N13 1.9970(17) . ?
Mn2 O14 2.2034(15) . ?
Mn2 O11 2.3505(15) 3_666 ?
Mn3 O12 1.8442(15) . ?
Mn3 O1 1.8545(14) . ?
Mn3 O21 1.9034(14) . ?
Mn3 N12 2.0163(17) . ?
Mn3 O16 2.1189(16) . ?
O11 C11 1.350(2) . ?
O11 Mn2 2.3505(15) 3_666 ?
O21 N11 1.3688(19) . ?
N11 C71 1.313(2) . ?
C11 C61 1.390(3) . ?
C11 C21 1.411(3) . ?
C21 C31 1.407(3) . ?
C21 C71 1.471(3) . ?
C31 C41 1.383(3) . ?
C31 H31 0.9500 . ?
C41 C51 1.380(3) . ?
C41 H41 0.9500 . ?
C51 C61 1.384(3) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C71 C81 1.484(3) . ?
C81 C91 1.394(3) . ?
C81 C131 1.396(3) . ?
C91 C101 1.382(3) . ?
C91 H91 0.9500 . ?
C101 C111 1.375(3) . ?
C101 H101 0.9500 . ?
C111 C121 1.387(3) . ?
C111 H111 0.9500 . ?
C121 C131 1.381(3) . ?
C121 H121 0.9500 . ?
C131 H131 0.9500 . ?
O12 C12 1.325(2) . ?
O22 N12 1.378(2) . ?
N12 C72 1.313(2) . ?
C12 C62 1.405(3) . ?
C12 C22 1.416(3) . ?
C22 C32 1.414(3) . ?
C22 C72 1.460(3) . ?
C32 C42 1.367(3) . ?
C32 H32 0.9500 . ?
C42 C52 1.399(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.369(3) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C72 C82 1.498(3) . ?
C82 C92 1.380(3) . ?
C82 C132 1.387(3) . ?
C92 C102 1.393(3) . ?
C92 H92 0.9500 . ?
C102 C112 1.376(3) . ?
C102 H102 0.9500 . ?
C112 C122 1.375(3) . ?
C112 H112 0.9500 . ?
C122 C132 1.389(3) . ?
C122 H122 0.9500 . ?
C132 H132 0.9500 . ?
O13 C13 1.328(2) . ?
O23 N13 1.3884(19) . ?
O23 Mn1 2.3556(15) 3_666 ?
N13 C73 1.301(3) . ?
C13 C63 1.410(3) . ?
C13 C23 1.419(3) . ?
C23 C33 1.407(3) . ?
C23 C73 1.467(3) . ?
C33 C43 1.380(3) . ?
C33 H33 0.9500 . ?
C43 C53 1.393(3) . ?
C43 H43 0.9500 . ?
C53 C63 1.372(3) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C73 C83 1.493(3) . ?
C83 C93 1.389(3) . ?
C83 C133 1.400(3) . ?
C93 C103 1.385(3) . ?
C93 H93 0.9500 . ?
C103 C113 1.382(3) . ?
C103 H103 0.9500 . ?
C113 C123 1.368(3) . ?
C113 H113 0.9500 . ?
C123 C133 1.391(3) . ?
C123 H123 0.9500 . ?
C133 H133 0.9500 . ?
O14 C14 1.435(2) . ?
O14 H14 0.8582 . ?
C14 C24 1.494(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O15 C15 1.258(2) . ?
O25 C15 1.271(2) . ?
C15 C25 1.514(3) . ?
C25 C35 1.509(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O16 C16 1.434(2) . ?
O16 H16 0.8584 . ?
C16 C26 1.484(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
_geom_hbond_site_symmetry_A
O14 H14 O25 0.86 1.84 2.695(2) 175.7 .
O16 H16 O25 0.86 1.79 2.639(2) 172.6 .
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
O11 Mn1 Mn3 O12 -15.08(12) . . . . ?
O1 Mn1 Mn3 O12 -175.53(12) . . . . ?
O23 Mn1 Mn3 O12 -156.02(10) . . . . ?
N11 Mn1 Mn3 O12 12.90(10) . . . . ?
O15 Mn1 Mn3 O12 100.38(10) . . . . ?
O23 Mn1 Mn3 O12 -82.02(10) 3_666 . . . ?
O11 Mn1 Mn3 O1 160.45(11) . . . . ?
O23 Mn1 Mn3 O1 19.51(9) . . . . ?
N11 Mn1 Mn3 O1 -171.57(10) . . . . ?
O15 Mn1 Mn3 O1 -84.09(9) . . . . ?
O23 Mn1 Mn3 O1 93.52(9) 3_666 . . . ?
O11 Mn1 Mn3 O21 -16.80(9) . . . . ?
O1 Mn1 Mn3 O21 -177.25(9) . . . . ?
O23 Mn1 Mn3 O21 -157.74(7) . . . . ?
N11 Mn1 Mn3 O21 11.18(7) . . . . ?
O15 Mn1 Mn3 O21 98.66(7) . . . . ?
O23 Mn1 Mn3 O21 -83.73(6) 3_666 . . . ?
O11 Mn1 Mn3 N12 141.37(9) . . . . ?
O1 Mn1 Mn3 N12 -19.07(10) . . . . ?
O23 Mn1 Mn3 N12 0.44(7) . . . . ?
N11 Mn1 Mn3 N12 169.35(8) . . . . ?
O15 Mn1 Mn3 N12 -103.17(7) . . . . ?
O23 Mn1 Mn3 N12 74.44(7) 3_666 . . . ?
O11 Mn1 Mn3 O16 -114.12(9) . . . . ?
O1 Mn1 Mn3 O16 85.43(9) . . . . ?
O23 Mn1 Mn3 O16 104.94(7) . . . . ?
N11 Mn1 Mn3 O16 -86.14(7) . . . . ?
O15 Mn1 Mn3 O16 1.34(6) . . . . ?
O23 Mn1 Mn3 O16 178.95(5) 3_666 . . . ?
O21 Mn3 O1 Mn2 -168.25(8) . . . . ?
N12 Mn3 O1 Mn2 -7.21(9) . . . . ?
O16 Mn3 O1 Mn2 93.76(9) . . . . ?
Mn1 Mn3 O1 Mn2 -170.67(14) . . . . ?
O21 Mn3 O1 Mn1 2.43(8) . . . . ?
N12 Mn3 O1 Mn1 163.46(8) . . . . ?
O16 Mn3 O1 Mn1 -95.57(8) . . . . ?
O22 Mn2 O1 Mn3 4.72(9) . . . . ?
N13 Mn2 O1 Mn3 -178.73(9) . . . . ?
O14 Mn2 O1 Mn3 -90.50(8) . . . . ?
O11 Mn2 O1 Mn3 98.84(8) 3_666 . . . ?
O22 Mn2 O1 Mn1 -165.85(8) . . . . ?
N13 Mn2 O1 Mn1 10.70(8) . . . . ?
O14 Mn2 O1 Mn1 98.93(8) . . . . ?
O11 Mn2 O1 Mn1 -71.73(8) 3_666 . . . ?
O11 Mn1 O1 Mn3 -75.8(3) . . . . ?
O23 Mn1 O1 Mn3 -162.90(8) . . . . ?
N11 Mn1 O1 Mn3 7.30(8) . . . . ?
O15 Mn1 O1 Mn3 101.78(8) . . . . ?
O23 Mn1 O1 Mn3 -81.56(8) 3_666 . . . ?
O11 Mn1 O1 Mn2 95.0(3) . . . . ?
O23 Mn1 O1 Mn2 7.90(8) . . . . ?
N11 Mn1 O1 Mn2 178.10(8) . . . . ?
O15 Mn1 O1 Mn2 -87.42(9) . . . . ?
O23 Mn1 O1 Mn2 89.24(8) 3_666 . . . ?
Mn3 Mn1 O1 Mn2 170.80(14) . . . . ?
O1 Mn1 O11 C11 129.5(3) . . . . ?
O23 Mn1 O11 C11 -143.49(14) . . . . ?
N11 Mn1 O11 C11 46.19(14) . . . . ?
O15 Mn1 O11 C11 -48.15(14) . . . . ?
O23 Mn1 O11 C11 135.18(14) 3_666 . . . ?
Mn3 Mn1 O11 C11 70.19(16) . . . . ?
O1 Mn1 O11 Mn2 -14.8(3) . . . 3_666 ?
O23 Mn1 O11 Mn2 72.18(8) . . . 3_666 ?
N11 Mn1 O11 Mn2 -98.14(8) . . . 3_666 ?
O15 Mn1 O11 Mn2 167.52(7) . . . 3_666 ?
O23 Mn1 O11 Mn2 -9.15(7) 3_666 . . 3_666 ?
Mn3 Mn1 O11 Mn2 -74.14(10) . . . 3_666 ?
O12 Mn3 O21 N11 164.77(13) . . . . ?
O1 Mn3 O21 N11 -17.57(13) . . . . ?
N12 Mn3 O21 N11 -115.2(2) . . . . ?
O16 Mn3 O21 N11 73.24(13) . . . . ?
Mn1 Mn3 O21 N11 -16.15(10) . . . . ?
Mn3 O21 N11 C71 -164.31(14) . . . . ?
Mn3 O21 N11 Mn1 25.95(16) . . . . ?
O11 Mn1 N11 C71 -19.07(18) . . . . ?
O1 Mn1 N11 C71 172.20(17) . . . . ?
O15 Mn1 N11 C71 73.74(18) . . . . ?
O23 Mn1 N11 C71 -105.23(18) 3_666 . . . ?
Mn3 Mn1 N11 C71 176.45(19) . . . . ?
O11 Mn1 N11 O21 149.23(13) . . . . ?
O1 Mn1 N11 O21 -19.50(13) . . . . ?
O15 Mn1 N11 O21 -117.96(12) . . . . ?
O23 Mn1 N11 O21 63.07(12) 3_666 . . . ?
Mn3 Mn1 N11 O21 -15.25(10) . . . . ?
Mn1 O11 C11 C61 136.61(16) . . . . ?
Mn2 O11 C11 C61 -77.9(2) 3_666 . . . ?
Mn1 O11 C11 C21 -47.1(2) . . . . ?
Mn2 O11 C11 C21 98.43(19) 3_666 . . . ?
O11 C11 C21 C31 -175.64(17) . . . . ?
C61 C11 C21 C31 0.7(3) . . . . ?
O11 C11 C21 C71 5.2(3) . . . . ?
C61 C11 C21 C71 -178.48(19) . . . . ?
C11 C21 C31 C41 -1.4(3) . . . . ?
C71 C21 C31 C41 177.79(19) . . . . ?
C21 C31 C41 C51 0.8(3) . . . . ?
C31 C41 C51 C61 0.6(3) . . . . ?
C41 C51 C61 C11 -1.3(3) . . . . ?
O11 C11 C61 C51 177.07(19) . . . . ?
C21 C11 C61 C51 0.6(3) . . . . ?
O21 N11 C71 C21 -178.80(16) . . . . ?
Mn1 N11 C71 C21 -10.5(3) . . . . ?
O21 N11 C71 C81 2.3(3) . . . . ?
Mn1 N11 C71 C81 170.58(14) . . . . ?
C31 C21 C71 N11 -154.73(19) . . . . ?
C11 C21 C71 N11 24.4(3) . . . . ?
C31 C21 C71 C81 24.2(3) . . . . ?
C11 C21 C71 C81 -156.7(2) . . . . ?
N11 C71 C81 C91 -129.2(2) . . . . ?
C21 C71 C81 C91 51.9(3) . . . . ?
N11 C71 C81 C131 51.5(3) . . . . ?
C21 C71 C81 C131 -127.4(2) . . . . ?
C131 C81 C91 C101 -1.4(3) . . . . ?
C71 C81 C91 C101 179.28(18) . . . . ?
C81 C91 C101 C111 2.2(3) . . . . ?
C91 C101 C111 C121 -1.0(3) . . . . ?
C101 C111 C121 C131 -1.0(3) . . . . ?
C111 C121 C131 C81 1.9(3) . . . . ?
C91 C81 C131 C121 -0.7(3) . . . . ?
C71 C81 C131 C121 178.66(18) . . . . ?
O21 Mn3 O12 C12 153.51(18) . . . . ?
N12 Mn3 O12 C12 -7.65(18) . . . . ?
O16 Mn3 O12 C12 -108.65(18) . . . . ?
Mn1 Mn3 O12 C12 151.99(14) . . . . ?
O13 Mn2 O22 N12 -178.63(13) . . . . ?
O1 Mn2 O22 N12 1.78(13) . . . . ?
O14 Mn2 O22 N12 92.02(13) . . . . ?
O11 Mn2 O22 N12 -87.73(13) 3_666 . . . ?
Mn2 O22 N12 C72 172.21(13) . . . . ?
Mn2 O22 N12 Mn3 -7.08(18) . . . . ?
O12 Mn3 N12 C72 6.50(17) . . . . ?
O1 Mn3 N12 C72 -170.91(17) . . . . ?
O21 Mn3 N12 C72 -72.8(3) . . . . ?
O16 Mn3 N12 C72 98.72(17) . . . . ?
Mn1 Mn3 N12 C72 -161.21(15) . . . . ?
O12 Mn3 N12 O22 -174.31(13) . . . . ?
O1 Mn3 N12 O22 8.28(13) . . . . ?
O21 Mn3 N12 O22 106.4(2) . . . . ?
O16 Mn3 N12 O22 -82.09(14) . . . . ?
Mn1 Mn3 N12 O22 17.98(15) . . . . ?
Mn3 O12 C12 C62 -175.27(15) . . . . ?
Mn3 O12 C12 C22 5.7(3) . . . . ?
O12 C12 C22 C32 179.48(18) . . . . ?
C62 C12 C22 C32 0.4(3) . . . . ?
O12 C12 C22 C72 0.4(3) . . . . ?
C62 C12 C22 C72 -178.6(2) . . . . ?
C12 C22 C32 C42 -0.7(3) . . . . ?
C72 C22 C32 C42 178.4(2) . . . . ?
C22 C32 C42 C52 0.5(3) . . . . ?
C32 C42 C52 C62 0.0(3) . . . . ?
C42 C52 C62 C12 -0.3(3) . . . . ?
O12 C12 C62 C52 -179.08(19) . . . . ?
C22 C12 C62 C52 0.0(3) . . . . ?
O22 N12 C72 C22 177.19(18) . . . . ?
Mn3 N12 C72 C22 -3.6(3) . . . . ?
O22 N12 C72 C82 -1.3(3) . . . . ?
Mn3 N12 C72 C82 177.87(14) . . . . ?
C32 C22 C72 N12 179.90(19) . . . . ?
C12 C22 C72 N12 -1.1(3) . . . . ?
C32 C22 C72 C82 -1.6(3) . . . . ?
C12 C22 C72 C82 177.46(19) . . . . ?
N12 C72 C82 C92 85.4(3) . . . . ?
C22 C72 C82 C92 -93.2(3) . . . . ?
N12 C72 C82 C132 -99.7(2) . . . . ?
C22 C72 C82 C132 81.7(3) . . . . ?
C132 C82 C92 C102 1.0(3) . . . . ?
C72 C82 C92 C102 175.9(2) . . . . ?
C82 C92 C102 C112 0.0(4) . . . . ?
C92 C102 C112 C122 -0.3(4) . . . . ?
C102 C112 C122 C132 -0.5(4) . . . . ?
C92 C82 C132 C122 -1.8(3) . . . . ?
C72 C82 C132 C122 -176.73(19) . . . . ?
C112 C122 C132 C82 1.5(3) . . . . ?
O22 Mn2 O13 C13 -144.43(15) . . . . ?
N13 Mn2 O13 C13 39.02(15) . . . . ?
O14 Mn2 O13 C13 -49.27(15) . . . . ?
O11 Mn2 O13 C13 121.39(15) 3_666 . . . ?
O11 Mn1 O23 N13 157.30(11) . . . . ?
O1 Mn1 O23 N13 -34.03(11) . . . . ?
O15 Mn1 O23 N13 64.37(11) . . . . ?
O23 Mn1 O23 N13 -116.61(12) 3_666 . . . ?
Mn3 Mn1 O23 N13 -43.75(12) . . . . ?
O11 Mn1 O23 Mn1 -86.09(6) . . . 3_666 ?
O1 Mn1 O23 Mn1 82.58(6) . . . 3_666 ?
O15 Mn1 O23 Mn1 -179.02(5) . . . 3_666 ?
O23 Mn1 O23 Mn1 0.0 3_666 . . 3_666 ?
Mn3 Mn1 O23 Mn1 72.86(5) . . . 3_666 ?
Mn1 O23 N13 C73 -137.70(14) . . . . ?
Mn1 O23 N13 C73 112.95(16) 3_666 . . . ?
Mn1 O23 N13 Mn2 48.73(13) . . . . ?
Mn1 O23 N13 Mn2 -60.61(12) 3_666 . . . ?
O13 Mn2 N13 C73 -26.98(18) . . . . ?
O1 Mn2 N13 C73 152.29(18) . . . . ?
O14 Mn2 N13 C73 62.12(18) . . . . ?
O11 Mn2 N13 C73 -118.01(18) 3_666 . . . ?
O13 Mn2 N13 O23 145.46(12) . . . . ?
O1 Mn2 N13 O23 -35.27(11) . . . . ?
O14 Mn2 N13 O23 -125.44(11) . . . . ?
O11 Mn2 N13 O23 54.43(11) 3_666 . . . ?
Mn2 O13 C13 C63 151.85(14) . . . . ?
Mn2 O13 C13 C23 -31.0(3) . . . . ?
O13 C13 C23 C33 177.40(19) . . . . ?
C63 C13 C23 C33 -5.5(3) . . . . ?
O13 C13 C23 C73 -6.2(3) . . . . ?
C63 C13 C23 C73 170.93(19) . . . . ?
C13 C23 C33 C43 3.4(3) . . . . ?
C73 C23 C33 C43 -173.05(19) . . . . ?
C23 C33 C43 C53 1.2(3) . . . . ?
C33 C43 C53 C63 -3.7(3) . . . . ?
C43 C53 C63 C13 1.5(3) . . . . ?
O13 C13 C63 C53 -179.56(19) . . . . ?
C23 C13 C63 C53 3.1(3) . . . . ?
O23 N13 C73 C23 -168.72(16) . . . . ?
Mn2 N13 C73 C23 3.5(3) . . . . ?
O23 N13 C73 C83 9.4(3) . . . . ?
Mn2 N13 C73 C83 -178.47(14) . . . . ?
C33 C23 C73 N13 -164.07(19) . . . . ?
C13 C23 C73 N13 19.5(3) . . . . ?
C33 C23 C73 C83 17.9(3) . . . . ?
C13 C23 C73 C83 -158.52(19) . . . . ?
N13 C73 C83 C93 -130.0(2) . . . . ?
C23 C73 C83 C93 48.0(3) . . . . ?
N13 C73 C83 C133 49.4(3) . . . . ?
C23 C73 C83 C133 -132.6(2) . . . . ?
C133 C83 C93 C103 -0.4(3) . . . . ?
C73 C83 C93 C103 178.96(19) . . . . ?
C83 C93 C103 C113 1.1(3) . . . . ?
C93 C103 C113 C123 -1.0(3) . . . . ?
C103 C113 C123 C133 0.4(3) . . . . ?
C113 C123 C133 C83 0.2(3) . . . . ?
C93 C83 C133 C123 -0.2(3) . . . . ?
C73 C83 C133 C123 -179.61(19) . . . . ?
O13 Mn2 O14 C14 -57.24(17) . . . . ?
O1 Mn2 O14 C14 127.99(16) . . . . ?
O22 Mn2 O14 C14 36.42(17) . . . . ?
N13 Mn2 O14 C14 -144.31(17) . . . . ?
Mn2 O14 C14 C24 124.72(17) . . . . ?
O11 Mn1 O15 C15 166.5(2) . . . . ?
O1 Mn1 O15 C15 -13.0(2) . . . . ?
O23 Mn1 O15 C15 -103.2(2) . . . . ?
N11 Mn1 O15 C15 77.9(2) . . . . ?
Mn3 Mn1 O15 C15 17.6(2) . . . . ?
Mn1 O15 C15 O25 0.0(4) . . . . ?
Mn1 O15 C15 C25 178.93(16) . . . . ?
O15 C15 C25 C35 13.9(3) . . . . ?
O25 C15 C25 C35 -167.02(19) . . . . ?
O12 Mn3 O16 C16 -4.13(15) . . . . ?
O1 Mn3 O16 C16 175.01(14) . . . . ?
O21 Mn3 O16 C16 82.08(15) . . . . ?
N12 Mn3 O16 C16 -95.12(15) . . . . ?
Mn1 Mn3 O16 C16 144.09(14) . . . . ?
Mn3 O16 C16 C26 84.9(2) . . . . ?
