#------------------------------------------------------------------------------
#$Date: 2016-03-16 02:37:57 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178215 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000302.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_5000302
loop_
_publ_author_name
'Bhaduri, Sumit'
'Pink, Maren'
'Christou, George'
_publ_section_title
;
 Towards a synthetic model of the photosynthetic water oxidizing complex:
 [Mn₃O₄(O₂CMe)₄(bpy)₂] containing the [MnIV₃(μ-O)₄]⁴⁺ core
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2352
_journal_page_last               2353
_journal_paper_doi               10.1039/b206302f
_journal_year                    2002
_chemical_formula_moiety         'C28 H28 Mn3 N4 O12, C2 H4 O2'
_chemical_formula_sum            'C30 H32 Mn3 N4 O14'
_chemical_formula_weight         837.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.648(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.059(5)
_cell_length_b                   15.377(4)
_cell_length_c                   14.872(3)
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.48
_cell_volume                     3597.1(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999), XTEL (local programs)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'0.30 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       ω-scans
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42923
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  2089
_diffrn_standards_number         7048
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SABADS, R. Blessing (1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8271
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0491
_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)+(0.0633P)²+3.2987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                6541
_reflns_number_total             8271
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               5000302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.95694(3) 0.15508(3) 0.16492(3) 0.02271(12) Uani 1 1 d . A .
Mn2 Mn 0.79997(3) 0.10657(3) 0.17439(3) 0.02426(12) Uani 1 1 d . A .
Mn3 Mn 0.64362(3) 0.13434(3) 0.07709(4) 0.03118(14) Uani 1 1 d . . .
O9 O 0.89982(13) 0.05506(13) 0.15498(15) 0.0244(4) Uani 1 1 d . . .
O10 O 0.85772(14) 0.20745(13) 0.16484(15) 0.0253(4) Uani 1 1 d . . .
O11 O 0.69907(15) 0.16092(15) 0.18932(16) 0.0319(5) Uani 1 1 d . A .
O12 O 0.74512(13) 0.10017(14) 0.05540(15) 0.0265(5) Uani 1 1 d . A .
O1 O 0.98444(14) 0.14109(14) 0.29734(15) 0.0281(5) Uani 1 1 d . . .
O2 O 0.85103(15) 0.10524(14) 0.31093(15) 0.0283(5) Uani 1 1 d . . .
C1 C 0.9287(2) 0.1180(2) 0.3431(2) 0.0304(7) Uani 1 1 d . A .
C2 C 0.9610(3) 0.1061(2) 0.4440(2) 0.0381(8) Uani 1 1 d . . .
H2A H 0.9139 0.0889 0.4731 0.064(14) Uiso 1 1 calc R A .
H2B H 0.9855 0.1609 0.4709 0.074(16) Uiso 1 1 calc R . .
H2C H 1.0048 0.0607 0.4541 0.071(15) Uiso 1 1 calc R . .
O3 O 1.01539(15) 0.26900(14) 0.18306(16) 0.0310(5) Uani 1 1 d . . .
O4 O 1.10955(18) 0.27206(16) 0.09358(19) 0.0442(6) Uani 1 1 d . . .
C3 C 1.0713(2) 0.3063(2) 0.1495(2) 0.0321(7) Uani 1 1 d . A .
C4 C 1.0891(3) 0.3987(2) 0.1788(3) 0.0466(10) Uani 1 1 d . . .
H4A H 1.0354 0.4293 0.1774 0.059(14) Uiso 1 1 calc R A .
H4B H 1.1204 0.4273 0.1369 0.040(10) Uiso 1 1 calc R . .
H4C H 1.1233 0.4000 0.2414 0.074(16) Uiso 1 1 calc R . .
O5 O 0.74929(15) -0.00926(15) 0.19631(17) 0.0334(5) Uani 1 1 d . . .
O6 O 0.61948(15) 0.01545(17) 0.10909(19) 0.0408(6) Uani 1 1 d . A .
C5 C 0.6749(2) -0.0316(2) 0.1606(3) 0.0391(8) Uani 1 1 d . A .
C6 C 0.6462(3) -0.1214(3) 0.1825(5) 0.0704(16) Uani 1 1 d . . .
H6A H 0.6954 -0.1552 0.2135 0.072(16) Uiso 1 1 calc R A .
H6B H 0.6195 -0.1508 0.1255 0.10(2) Uiso 1 1 calc R . .
H6C H 0.6051 -0.1164 0.2228 0.12(3) Uiso 1 1 calc R . .
O7 O 0.53055(19) 0.1675(2) 0.1020(2) 0.0585(10) Uani 0.838(6) 1 d PD A 1
O8 O 0.4747(3) 0.2466(4) -0.0120(4) 0.100(2) Uani 0.838(6) 1 d PD A 1
C7 C 0.4748(3) 0.2098(4) 0.0674(4) 0.0498(13) Uani 0.838(6) 1 d PD A 1
C8 C 0.3994(3) 0.2269(5) 0.1121(6) 0.073(3) Uani 0.838(6) 1 d PD A 1
H8A H 0.3529 0.1873 0.0863 0.110 Uiso 0.838(6) 1 calc PR A 1
H8B H 0.3804 0.2871 0.1004 0.110 Uiso 0.838(6) 1 calc PR A 1
H8C H 0.4162 0.2173 0.1784 0.110 Uiso 0.838(6) 1 calc PR A 1
O7D O 0.53055(19) 0.1675(2) 0.1020(2) 0.0585(10) Uani 0.16 1 d PD A 3
O8D O 0.4899(14) 0.137(2) 0.2259(11) 0.100(2) Uani 0.16 1 d PD A 3
C7D C 0.4773(6) 0.1681(13) 0.1424(9) 0.0498(13) Uani 0.16 1 d PD A 3
C8D C 0.3878(10) 0.197(3) 0.099(2) 0.073(3) Uani 0.16 1 d PD A 3
H8D1 H 0.3884 0.2589 0.0831 0.110 Uiso 0.162(6) 1 calc PR A 3
H8D2 H 0.3502 0.1880 0.1425 0.110 Uiso 0.162(6) 1 calc PR A 3
H8D3 H 0.3671 0.1630 0.0433 0.110 Uiso 0.162(6) 1 calc PR A 3
N1 N 1.06755(16) 0.09561(16) 0.14721(18) 0.0253(5) Uani 1 1 d . . .
N2 N 0.94260(16) 0.16130(16) 0.02724(18) 0.0238(5) Uani 1 1 d . . .
C9 C 1.1311(2) 0.0700(2) 0.2142(2) 0.0301(7) Uani 1 1 d . A .
H9 H 1.1260 0.0781 0.2762 0.023(8) Uiso 1 1 calc R . .
C10 C 1.2044(2) 0.0320(2) 0.1964(3) 0.0347(7) Uani 1 1 d . . .
H10 H 1.2496 0.0159 0.2453 0.029(9) Uiso 1 1 calc R A .
C11 C 1.2103(2) 0.0181(2) 0.1064(3) 0.0328(7) Uani 1 1 d . A .
H11 H 1.2591 -0.0094 0.0925 0.038(10) Uiso 1 1 calc R . .
C12 C 1.1446(2) 0.0446(2) 0.0360(2) 0.0290(7) Uani 1 1 d . . .
H12 H 1.1478 0.0351 -0.0263 0.020(8) Uiso 1 1 calc R A .
C13 C 1.0746(2) 0.08484(19) 0.0584(2) 0.0264(6) Uani 1 1 d . A .
C14 C 1.0027(2) 0.12071(18) -0.0092(2) 0.0244(6) Uani 1 1 d . A .
C15 C 0.9956(2) 0.11583(19) -0.1042(2) 0.0277(7) Uani 1 1 d . . .
H15 H 1.0379 0.0873 -0.1296 0.028(9) Uiso 1 1 calc R A .
C16 C 0.9256(2) 0.1534(2) -0.1608(2) 0.0289(7) Uani 1 1 d . A .
H16 H 0.9198 0.1513 -0.2256 0.022(8) Uiso 1 1 calc R . .
C17 C 0.8640(2) 0.19393(19) -0.1223(2) 0.0276(7) Uani 1 1 d . . .
H17 H 0.8154 0.2195 -0.1602 0.044(11) Uiso 1 1 calc R A .
C18 C 0.8746(2) 0.19647(19) -0.0277(2) 0.0265(6) Uani 1 1 d . A .
H18 H 0.8325 0.2239 -0.0010 0.023(8) Uiso 1 1 calc R . .
N3 N 0.66272(18) 0.25313(19) 0.0265(2) 0.0336(6) Uani 1 1 d . A .
N4 N 0.59741(17) 0.1147(2) -0.0624(2) 0.0380(7) Uani 1 1 d . A .
C19 C 0.6962(2) 0.3199(2) 0.0785(3) 0.0385(8) Uani 1 1 d . . .
H19 H 0.7082 0.3133 0.1434 0.048(12) Uiso 1 1 calc R A .
C20 C 0.7141(3) 0.3984(3) 0.0413(3) 0.0479(10) Uani 1 1 d . A .
H20 H 0.7364 0.4455 0.0800 0.052(13) Uiso 1 1 calc R . .
C21 C 0.6989(3) 0.4073(3) -0.0530(3) 0.0535(11) Uani 1 1 d . . .
H21 H 0.7120 0.4602 -0.0801 0.062(14) Uiso 1 1 calc R A .
C22 C 0.6645(3) 0.3379(3) -0.1073(3) 0.0489(10) Uani 1 1 d . A .
H22 H 0.6531 0.3429 -0.1723 0.046(12) Uiso 1 1 calc R . .
C23 C 0.6466(2) 0.2606(3) -0.0658(3) 0.0384(8) Uani 1 1 d . . .
C24 C 0.6114(2) 0.1822(3) -0.1161(3) 0.0404(8) Uani 1 1 d . A .
C25 C 0.5953(3) 0.1744(4) -0.2104(3) 0.0540(11) Uani 1 1 d . . .
H25 H 0.6050 0.2221 -0.2476 0.077(17) Uiso 1 1 calc R A .
C26 C 0.5650(3) 0.0971(4) -0.2499(3) 0.0619(13) Uani 1 1 d . A .
H26 H 0.5538 0.0909 -0.3148 0.052(12) Uiso 1 1 calc R . .
C27 C 0.5508(3) 0.0274(4) -0.1947(3) 0.0591(12) Uani 1 1 d . . .
H27 H 0.5303 -0.0268 -0.2210 0.054(13) Uiso 1 1 calc R A .
C28 C 0.5675(2) 0.0397(3) -0.1008(3) 0.0473(10) Uani 1 1 d . A .
H28 H 0.5573 -0.0067 -0.0623 0.057 Uiso 1 1 calc R . .
O13 O 1.2585(2) 0.3932(2) -0.0991(2) 0.0627(9) Uani 1 1 d . . .
O14 O 1.2046(3) 0.3746(2) 0.0222(3) 0.0727(11) Uani 1 1 d . . .
H14O H 1.1738 0.3383 0.0424 0.16(4) Uiso 1 1 calc R . .
C29 C 1.2190(3) 0.3479(3) -0.0561(3) 0.0507(10) Uani 1 1 d . . .
C30 C 1.1796(4) 0.2608(3) -0.0890(3) 0.0625(13) Uani 1 1 d . . .
H30A H 1.1185 0.2682 -0.1126 0.094 Uiso 1 1 calc R . .
H30B H 1.1885 0.2196 -0.0377 0.094 Uiso 1 1 calc R . .
H30C H 1.2064 0.2383 -0.1379 0.094 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
O9 Mn1 O10 86.84(10) . . ?
O9 Mn1 O1 89.79(10) . . ?
O10 Mn1 O1 94.06(10) . . ?
O9 Mn1 O3 175.62(9) . . ?
O10 Mn1 O3 89.97(10) . . ?
O1 Mn1 O3 87.44(9) . . ?
O9 Mn1 N2 90.31(10) . . ?
O10 Mn1 N2 93.39(10) . . ?
O1 Mn1 N2 172.55(10) . . ?
O3 Mn1 N2 92.88(10) . . ?
O9 Mn1 N1 92.80(10) . . ?
O10 Mn1 N1 172.77(10) . . ?
O1 Mn1 N1 93.16(10) . . ?
O3 Mn1 N1 90.74(10) . . ?
N2 Mn1 N1 79.39(10) . . ?
O9 Mn1 Mn2 44.33(7) . . ?
O10 Mn1 Mn2 43.21(7) . . ?
O1 Mn1 Mn2 86.51(7) . . ?
O3 Mn1 Mn2 132.01(7) . . ?
N2 Mn1 Mn2 98.74(8) . . ?
N1 Mn1 Mn2 137.11(7) . . ?
O12 Mn2 O10 97.15(10) . . ?
O12 Mn2 O9 95.13(10) . . ?
O10 Mn2 O9 83.26(9) . . ?
O12 Mn2 O11 83.03(10) . . ?
O10 Mn2 O11 95.45(10) . . ?
O9 Mn2 O11 177.62(10) . . ?
O12 Mn2 O5 88.71(10) . . ?
O10 Mn2 O5 172.85(10) . . ?
O9 Mn2 O5 92.16(9) . . ?
O11 Mn2 O5 89.31(10) . . ?
O12 Mn2 O2 173.66(9) . . ?
O10 Mn2 O2 88.71(9) . . ?
O9 Mn2 O2 87.95(9) . . ?
O11 Mn2 O2 94.02(10) . . ?
O5 Mn2 O2 85.64(10) . . ?
O12 Mn2 Mn1 104.03(7) . . ?
O10 Mn2 Mn1 41.98(7) . . ?
O9 Mn2 Mn1 41.94(6) . . ?
O11 Mn2 Mn1 137.05(8) . . ?
O5 Mn2 Mn1 132.49(7) . . ?
O2 Mn2 Mn1 81.96(7) . . ?
O12 Mn2 Mn3 42.32(7) . . ?
O10 Mn2 Mn3 105.00(7) . . ?
O9 Mn2 Mn3 136.86(7) . . ?
O11 Mn2 Mn3 41.57(8) . . ?
O5 Mn2 Mn3 82.09(7) . . ?
O2 Mn2 Mn3 133.63(7) . . ?
Mn1 Mn2 Mn3 136.46(3) . . ?
O11 Mn3 O12 86.29(10) . . ?
O11 Mn3 O6 94.20(11) . . ?
O12 Mn3 O6 90.11(10) . . ?
O11 Mn3 O7 93.99(13) . . ?
O12 Mn3 O7 177.87(12) . . ?
O6 Mn3 O7 87.77(12) . . ?
O11 Mn3 N3 93.27(12) . . ?
O12 Mn3 N3 89.20(10) . . ?
O6 Mn3 N3 172.44(13) . . ?
O7 Mn3 N3 92.88(12) . . ?
O11 Mn3 N4 169.29(11) . . ?
O12 Mn3 N4 86.13(11) . . ?
O6 Mn3 N4 93.37(12) . . ?
O7 Mn3 N4 93.86(13) . . ?
N3 Mn3 N4 79.07(13) . . ?
O11 Mn3 Mn2 44.57(7) . . ?
O12 Mn3 Mn2 42.63(7) . . ?
O6 Mn3 Mn2 85.94(8) . . ?
O7 Mn3 Mn2 137.23(10) . . ?
N3 Mn3 Mn2 98.61(9) . . ?
N4 Mn3 Mn2 128.70(8) . . ?
Mn1 O9 Mn2 93.73(9) . . ?
Mn1 O10 Mn2 94.81(10) . . ?
Mn3 O11 Mn2 93.87(10) . . ?
Mn3 O12 Mn2 95.05(10) . . ?
C1 O1 Mn1 122.0(2) . . ?
C1 O2 Mn2 123.2(2) . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 118.6(3) . . ?
O1 C1 C2 115.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Mn1 135.3(2) . . ?
O4 C3 O3 124.2(3) . . ?
O4 C3 C4 120.2(3) . . ?
O3 C3 C4 115.5(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Mn2 123.8(2) . . ?
C5 O6 Mn3 122.0(2) . . ?
O5 C5 O6 126.1(3) . . ?
O5 C5 C6 117.7(4) . . ?
O6 C5 C6 116.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 Mn3 136.4(3) . . ?
O7 C7 O8 120.7(4) . . ?
O7 C7 C8 121.6(6) . . ?
O8 C7 C8 117.7(5) . . ?
O8D C7D C8D 117.6(6) . . ?
C9 N1 C13 119.3(3) . . ?
C9 N1 Mn1 125.8(2) . . ?
C13 N1 Mn1 114.9(2) . . ?
C18 N2 C14 120.2(3) . . ?
C18 N2 Mn1 123.4(2) . . ?
C14 N2 Mn1 116.2(2) . . ?
N1 C9 C10 122.2(3) . . ?
N1 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C12 121.3(3) . . ?
N1 C13 C14 114.2(3) . . ?
C12 C13 C14 124.5(3) . . ?
N2 C14 C15 120.7(3) . . ?
N2 C14 C13 115.0(3) . . ?
C15 C14 C13 124.2(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N2 C18 C17 121.8(3) . . ?
N2 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C19 N3 C23 119.8(3) . . ?
C19 N3 Mn3 123.6(2) . . ?
C23 N3 Mn3 116.3(3) . . ?
C28 N4 C24 119.9(4) . . ?
C28 N4 Mn3 125.4(3) . . ?
C24 N4 Mn3 114.1(3) . . ?
N3 C19 C20 122.2(4) . . ?
N3 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 120.6(4) . . ?
N3 C23 C24 115.0(3) . . ?
C22 C23 C24 124.4(4) . . ?
N4 C24 C25 120.9(4) . . ?
N4 C24 C23 114.9(3) . . ?
C25 C24 C23 124.2(4) . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 117.8(5) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
N4 C28 C27 122.2(4) . . ?
N4 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C29 O14 H14O 109.5 . . ?
O13 C29 O14 120.0(4) . . ?
O13 C29 C30 124.5(4) . . ?
O14 C29 C30 115.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 O9 1.782(2) . ?
Mn1 O10 1.785(2) . ?
Mn1 O1 1.941(2) . ?
Mn1 O3 1.980(2) . ?
Mn1 N2 2.016(3) . ?
Mn1 N1 2.061(3) . ?
Mn1 Mn2 2.6598(10) . ?
Mn2 O12 1.813(2) . ?
Mn2 O10 1.828(2) . ?
Mn2 O9 1.863(2) . ?
Mn2 O11 1.876(2) . ?
Mn2 O5 2.012(2) . ?
Mn2 O2 2.031(2) . ?
Mn2 Mn3 2.6671(11) . ?
Mn3 O11 1.774(3) . ?
Mn3 O12 1.803(2) . ?
Mn3 O6 1.948(3) . ?
Mn3 O7 1.991(3) . ?
Mn3 N3 2.022(3) . ?
Mn3 N4 2.079(3) . ?
O1 C1 1.279(4) . ?
O2 C1 1.258(4) . ?
C1 C2 1.498(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.250(4) . ?
O4 C3 1.247(4) . ?
C3 C4 1.497(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.253(4) . ?
O6 C5 1.276(4) . ?
C5 C6 1.512(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.141(6) . ?
O8 C7 1.310(7) . ?
C7 C8 1.518(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O8D C7D 1.310(7) . ?
C7D C8D 1.518(7) . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
N1 C9 1.334(4) . ?
N1 C13 1.359(4) . ?
N2 C18 1.338(4) . ?
N2 C14 1.352(4) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.476(5) . ?
C14 C15 1.396(4) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N3 C19 1.332(5) . ?
N3 C23 1.350(5) . ?
N4 C28 1.332(5) . ?
N4 C24 1.356(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.470(6) . ?
C24 C25 1.379(6) . ?
C25 C26 1.371(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O13 C29 1.209(5) . ?
O14 C29 1.298(5) . ?
O14 H14O 0.8400 . ?
C29 C30 1.519(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 H14O O4 0.84 1.73 2.569(4) 173.4 .
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
O9 Mn1 Mn2 O12 -81.94(12) . . . . ?
O10 Mn1 Mn2 O12 85.07(12) . . . . ?
O1 Mn1 Mn2 O12 -175.23(9) . . . . ?
O3 Mn1 Mn2 O12 101.39(12) . . . . ?
N2 Mn1 Mn2 O12 -0.55(10) . . . . ?
N1 Mn1 Mn2 O12 -84.35(13) . . . . ?
O9 Mn1 Mn2 O10 -167.01(14) . . . . ?
O1 Mn1 Mn2 O10 99.70(12) . . . . ?
O3 Mn1 Mn2 O10 16.32(14) . . . . ?
N2 Mn1 Mn2 O10 -85.62(12) . . . . ?
N1 Mn1 Mn2 O10 -169.42(15) . . . . ?
O10 Mn1 Mn2 O9 167.01(14) . . . . ?
O1 Mn1 Mn2 O9 -93.28(12) . . . . ?
O3 Mn1 Mn2 O9 -176.67(14) . . . . ?
N2 Mn1 Mn2 O9 81.39(12) . . . . ?
N1 Mn1 Mn2 O9 -2.40(15) . . . . ?
O9 Mn1 Mn2 O11 -176.81(15) . . . . ?
O10 Mn1 Mn2 O11 -9.80(15) . . . . ?
O1 Mn1 Mn2 O11 89.91(13) . . . . ?
O3 Mn1 Mn2 O11 6.52(15) . . . . ?
N2 Mn1 Mn2 O11 -95.42(13) . . . . ?
N1 Mn1 Mn2 O11 -179.21(15) . . . . ?
O9 Mn1 Mn2 O5 19.44(14) . . . . ?
O10 Mn1 Mn2 O5 -173.55(14) . . . . ?
O1 Mn1 Mn2 O5 -73.85(12) . . . . ?
O3 Mn1 Mn2 O5 -157.23(14) . . . . ?
N2 Mn1 Mn2 O5 100.83(12) . . . . ?
N1 Mn1 Mn2 O5 17.03(15) . . . . ?
O9 Mn1 Mn2 O2 95.92(12) . . . . ?
O10 Mn1 Mn2 O2 -97.06(12) . . . . ?
O1 Mn1 Mn2 O2 2.64(9) . . . . ?
O3 Mn1 Mn2 O2 -80.75(11) . . . . ?
N2 Mn1 Mn2 O2 177.32(9) . . . . ?
N1 Mn1 Mn2 O2 93.52(13) . . . . ?
O9 Mn1 Mn2 Mn3 -114.44(11) . . . . ?
O10 Mn1 Mn2 Mn3 52.57(11) . . . . ?
O1 Mn1 Mn2 Mn3 152.28(7) . . . . ?
O3 Mn1 Mn2 Mn3 68.89(10) . . . . ?
N2 Mn1 Mn2 Mn3 -33.05(8) . . . . ?
N1 Mn1 Mn2 Mn3 -116.84(11) . . . . ?
O12 Mn2 Mn3 O11 -165.23(15) . . . . ?
O10 Mn2 Mn3 O11 -81.14(13) . . . . ?
O9 Mn2 Mn3 O11 -177.36(14) . . . . ?
O5 Mn2 Mn3 O11 97.95(13) . . . . ?
O2 Mn2 Mn3 O11 21.75(14) . . . . ?
Mn1 Mn2 Mn3 O11 -114.50(11) . . . . ?
O10 Mn2 Mn3 O12 84.09(12) . . . . ?
O9 Mn2 Mn3 O12 -12.13(14) . . . . ?
O11 Mn2 Mn3 O12 165.23(15) . . . . ?
O5 Mn2 Mn3 O12 -96.82(12) . . . . ?
O2 Mn2 Mn3 O12 -173.02(13) . . . . ?
Mn1 Mn2 Mn3 O12 50.73(11) . . . . ?
O12 Mn2 Mn3 O6 94.59(13) . . . . ?
O10 Mn2 Mn3 O6 178.67(11) . . . . ?
O9 Mn2 Mn3 O6 82.46(13) . . . . ?
O11 Mn2 Mn3 O6 -100.18(13) . . . . ?
O5 Mn2 Mn3 O6 -2.23(11) . . . . ?
O2 Mn2 Mn3 O6 -78.43(12) . . . . ?
Mn1 Mn2 Mn3 O6 145.31(9) . . . . ?
O12 Mn2 Mn3 O7 176.87(17) . . . . ?
O10 Mn2 Mn3 O7 -99.04(16) . . . . ?
O9 Mn2 Mn3 O7 164.74(17) . . . . ?
O11 Mn2 Mn3 O7 -17.90(18) . . . . ?
O5 Mn2 Mn3 O7 80.05(16) . . . . ?
O2 Mn2 Mn3 O7 3.86(17) . . . . ?
Mn1 Mn2 Mn3 O7 -132.40(14) . . . . ?
O12 Mn2 Mn3 N3 -79.33(13) . . . . ?
O10 Mn2 Mn3 N3 4.76(11) . . . . ?
O9 Mn2 Mn3 N3 -91.46(13) . . . . ?
O11 Mn2 Mn3 N3 85.90(13) . . . . ?
O5 Mn2 Mn3 N3 -176.15(11) . . . . ?
O2 Mn2 Mn3 N3 107.65(12) . . . . ?
Mn1 Mn2 Mn3 N3 -28.60(9) . . . . ?
O12 Mn2 Mn3 N4 3.52(15) . . . . ?
O10 Mn2 Mn3 N4 87.60(14) . . . . ?
O9 Mn2 Mn3 N4 -8.62(15) . . . . ?
O11 Mn2 Mn3 N4 168.75(16) . . . . ?
O5 Mn2 Mn3 N4 -93.30(14) . . . . ?
O2 Mn2 Mn3 N4 -169.50(14) . . . . ?
Mn1 Mn2 Mn3 N4 54.24(12) . . . . ?
O10 Mn1 O9 Mn2 -8.86(10) . . . . ?
O1 Mn1 O9 Mn2 85.21(10) . . . . ?
O3 Mn1 O9 Mn2 34.4(14) . . . . ?
N2 Mn1 O9 Mn2 -102.24(10) . . . . ?
N1 Mn1 O9 Mn2 178.36(10) . . . . ?
O12 Mn2 O9 Mn1 105.32(10) . . . . ?
O10 Mn2 O9 Mn1 8.70(10) . . . . ?
O11 Mn2 O9 Mn1 66(3) . . . . ?
O5 Mn2 O9 Mn1 -165.79(10) . . . . ?
O2 Mn2 O9 Mn1 -80.24(10) . . . . ?
Mn3 Mn2 O9 Mn1 113.48(8) . . . . ?
O9 Mn1 O10 Mn2 9.05(10) . . . . ?
O1 Mn1 O10 Mn2 -80.52(10) . . . . ?
O3 Mn1 O10 Mn2 -167.95(10) . . . . ?
N2 Mn1 O10 Mn2 99.17(10) . . . . ?
N1 Mn1 O10 Mn2 96.4(8) . . . . ?
O12 Mn2 O10 Mn1 -103.05(10) . . . . ?
O9 Mn2 O10 Mn1 -8.70(10) . . . . ?
O11 Mn2 O10 Mn1 173.31(10) . . . . ?
O5 Mn2 O10 Mn1 41.7(8) . . . . ?
O2 Mn2 O10 Mn1 79.39(10) . . . . ?
Mn3 Mn2 O10 Mn1 -145.50(7) . . . . ?
O12 Mn3 O11 Mn2 -9.96(10) . . . . ?
O6 Mn3 O11 Mn2 79.88(11) . . . . ?
O7 Mn3 O11 Mn2 167.93(12) . . . . ?
N3 Mn3 O11 Mn2 -98.95(11) . . . . ?
N4 Mn3 O11 Mn2 -55.0(6) . . . . ?
O12 Mn2 O11 Mn3 9.96(10) . . . . ?
O10 Mn2 O11 Mn3 106.52(10) . . . . ?
O9 Mn2 O11 Mn3 49(3) . . . . ?
O5 Mn2 O11 Mn3 -78.82(11) . . . . ?
O2 Mn2 O11 Mn3 -164.40(10) . . . . ?
Mn1 Mn2 O11 Mn3 113.08(10) . . . . ?
O11 Mn3 O12 Mn2 10.33(10) . . . . ?
O6 Mn3 O12 Mn2 -83.88(11) . . . . ?
O7 Mn3 O12 Mn2 -87(3) . . . . ?
N3 Mn3 O12 Mn2 103.65(12) . . . . ?
N4 Mn3 O12 Mn2 -177.25(12) . . . . ?
O10 Mn2 O12 Mn3 -104.47(10) . . . . ?
O9 Mn2 O12 Mn3 171.70(9) . . . . ?
O11 Mn2 O12 Mn3 -9.81(10) . . . . ?
O5 Mn2 O12 Mn3 79.65(10) . . . . ?
O2 Mn2 O12 Mn3 52.8(9) . . . . ?
Mn1 Mn2 O12 Mn3 -146.65(7) . . . . ?
O9 Mn1 O1 C1 -45.2(2) . . . . ?
O10 Mn1 O1 C1 41.6(2) . . . . ?
O3 Mn1 O1 C1 131.4(2) . . . . ?
N2 Mn1 O1 C1 -136.0(7) . . . . ?
N1 Mn1 O1 C1 -138.0(2) . . . . ?
Mn2 Mn1 O1 C1 -1.0(2) . . . . ?
O12 Mn2 O2 C1 155.5(8) . . . . ?
O10 Mn2 O2 C1 -47.0(2) . . . . ?
O9 Mn2 O2 C1 36.3(2) . . . . ?
O11 Mn2 O2 C1 -142.4(2) . . . . ?
O5 Mn2 O2 C1 128.6(2) . . . . ?
Mn1 Mn2 O2 C1 -5.4(2) . . . . ?
Mn3 Mn2 O2 C1 -156.66(19) . . . . ?
Mn2 O2 C1 O1 6.8(4) . . . . ?
Mn2 O2 C1 C2 -173.5(2) . . . . ?
Mn1 O1 C1 O2 -3.1(4) . . . . ?
Mn1 O1 C1 C2 177.3(2) . . . . ?
O9 Mn1 O3 C3 -179(83) . . . . ?
O10 Mn1 O3 C3 -135.9(3) . . . . ?
O1 Mn1 O3 C3 130.1(3) . . . . ?
N2 Mn1 O3 C3 -42.5(3) . . . . ?
N1 Mn1 O3 C3 36.9(3) . . . . ?
Mn2 Mn1 O3 C3 -147.0(3) . . . . ?
Mn1 O3 C3 O4 -4.6(6) . . . . ?
Mn1 O3 C3 C4 173.7(3) . . . . ?
O12 Mn2 O5 C5 -38.6(3) . . . . ?
O10 Mn2 O5 C5 176.4(7) . . . . ?
O9 Mn2 O5 C5 -133.6(3) . . . . ?
O11 Mn2 O5 C5 44.5(3) . . . . ?
O2 Mn2 O5 C5 138.6(3) . . . . ?
Mn1 Mn2 O5 C5 -146.5(3) . . . . ?
Mn3 Mn2 O5 C5 3.4(3) . . . . ?
O11 Mn3 O6 C5 -41.9(3) . . . . ?
O12 Mn3 O6 C5 44.4(3) . . . . ?
O7 Mn3 O6 C5 -135.7(3) . . . . ?
N3 Mn3 O6 C5 129.2(8) . . . . ?
N4 Mn3 O6 C5 130.6(3) . . . . ?
Mn2 Mn3 O6 C5 2.0(3) . . . . ?
Mn2 O5 C5 O6 -3.2(6) . . . . ?
Mn2 O5 C5 C6 179.1(3) . . . . ?
Mn3 O6 C5 O5 0.0(6) . . . . ?
Mn3 O6 C5 C6 177.7(3) . . . . ?
O11 Mn3 O7 C7 129.9(5) . . . . ?
O12 Mn3 O7 C7 -133(3) . . . . ?
O6 Mn3 O7 C7 -136.0(5) . . . . ?
N3 Mn3 O7 C7 36.4(5) . . . . ?
N4 Mn3 O7 C7 -42.8(5) . . . . ?
Mn2 Mn3 O7 C7 142.4(5) . . . . ?
Mn3 O7 C7 O8 4.4(9) . . . . ?
Mn3 O7 C7 C8 -174.3(4) . . . . ?
O9 Mn1 N1 C9 -95.8(3) . . . . ?
O10 Mn1 N1 C9 177.2(7) . . . . ?
O1 Mn1 N1 C9 -5.9(3) . . . . ?
O3 Mn1 N1 C9 81.6(3) . . . . ?
N2 Mn1 N1 C9 174.4(3) . . . . ?
Mn2 Mn1 N1 C9 -94.1(3) . . . . ?
O9 Mn1 N1 C13 86.0(2) . . . . ?
O10 Mn1 N1 C13 -1.0(9) . . . . ?
O1 Mn1 N1 C13 175.9(2) . . . . ?
O3 Mn1 N1 C13 -96.6(2) . . . . ?
N2 Mn1 N1 C13 -3.8(2) . . . . ?
Mn2 Mn1 N1 C13 87.6(2) . . . . ?
O9 Mn1 N2 C18 86.7(2) . . . . ?
O10 Mn1 N2 C18 -0.1(2) . . . . ?
O1 Mn1 N2 C18 177.5(7) . . . . ?
O3 Mn1 N2 C18 -90.3(2) . . . . ?
N1 Mn1 N2 C18 179.5(2) . . . . ?
Mn2 Mn1 N2 C18 43.0(2) . . . . ?
O9 Mn1 N2 C14 -87.7(2) . . . . ?
O10 Mn1 N2 C14 -174.5(2) . . . . ?
O1 Mn1 N2 C14 3.1(9) . . . . ?
O3 Mn1 N2 C14 95.3(2) . . . . ?
N1 Mn1 N2 C14 5.1(2) . . . . ?
Mn2 Mn1 N2 C14 -131.36(19) . . . . ?
C13 N1 C9 C10 -0.4(5) . . . . ?
Mn1 N1 C9 C10 -178.6(2) . . . . ?
N1 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C9 N1 C13 C12 2.8(4) . . . . ?
Mn1 N1 C13 C12 -178.8(2) . . . . ?
C9 N1 C13 C14 -176.3(3) . . . . ?
Mn1 N1 C13 C14 2.1(3) . . . . ?
C11 C12 C13 N1 -2.7(4) . . . . ?
C11 C12 C13 C14 176.3(3) . . . . ?
C18 N2 C14 C15 0.9(4) . . . . ?
Mn1 N2 C14 C15 175.4(2) . . . . ?
C18 N2 C14 C13 179.9(3) . . . . ?
Mn1 N2 C14 C13 -5.6(3) . . . . ?
N1 C13 C14 N2 2.2(4) . . . . ?
C12 C13 C14 N2 -176.9(3) . . . . ?
N1 C13 C14 C15 -178.8(3) . . . . ?
C12 C13 C14 C15 2.1(5) . . . . ?
N2 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C14 N2 C18 C17 -1.0(4) . . . . ?
Mn1 N2 C18 C17 -175.2(2) . . . . ?
C16 C17 C18 N2 0.3(4) . . . . ?
O11 Mn3 N3 C19 -8.1(3) . . . . ?
O12 Mn3 N3 C19 -94.3(3) . . . . ?
O6 Mn3 N3 C19 -179(46) . . . . ?
O7 Mn3 N3 C19 86.1(3) . . . . ?
N4 Mn3 N3 C19 179.4(3) . . . . ?
Mn2 Mn3 N3 C19 -52.6(3) . . . . ?
O11 Mn3 N3 C23 166.2(2) . . . . ?
O12 Mn3 N3 C23 79.9(2) . . . . ?
O6 Mn3 N3 C23 -4.9(9) . . . . ?
O7 Mn3 N3 C23 -99.7(3) . . . . ?
N4 Mn3 N3 C23 -6.3(2) . . . . ?
Mn2 Mn3 N3 C23 121.7(2) . . . . ?
O11 Mn3 N4 C28 133.0(6) . . . . ?
O12 Mn3 N4 C28 88.0(3) . . . . ?
O6 Mn3 N4 C28 -1.9(3) . . . . ?
O7 Mn3 N4 C28 -89.9(3) . . . . ?
N3 Mn3 N4 C28 177.9(3) . . . . ?
Mn2 Mn3 N4 C28 85.6(3) . . . . ?
O11 Mn3 N4 C24 -37.4(7) . . . . ?
O12 Mn3 N4 C24 -82.5(2) . . . . ?
O6 Mn3 N4 C24 -172.4(2) . . . . ?
O7 Mn3 N4 C24 99.6(2) . . . . ?
N3 Mn3 N4 C24 7.4(2) . . . . ?
Mn2 Mn3 N4 C24 -84.9(3) . . . . ?
C23 N3 C19 C20 1.2(5) . . . . ?
Mn3 N3 C19 C20 175.2(3) . . . . ?
N3 C19 C20 C21 -1.8(6) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C19 N3 C23 C22 -0.2(5) . . . . ?
Mn3 N3 C23 C22 -174.7(3) . . . . ?
C19 N3 C23 C24 178.7(3) . . . . ?
Mn3 N3 C23 C24 4.2(4) . . . . ?
C21 C22 C23 N3 0.0(6) . . . . ?
C21 C22 C23 C24 -178.9(4) . . . . ?
C28 N4 C24 C25 -0.1(5) . . . . ?
Mn3 N4 C24 C25 170.9(3) . . . . ?
C28 N4 C24 C23 -178.4(3) . . . . ?
Mn3 N4 C24 C23 -7.4(4) . . . . ?
N3 C23 C24 N4 2.3(4) . . . . ?
C22 C23 C24 N4 -178.8(3) . . . . ?
N3 C23 C24 C25 -176.0(3) . . . . ?
C22 C23 C24 C25 2.9(6) . . . . ?
N4 C24 C25 C26 -0.3(6) . . . . ?
C23 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
C24 N4 C28 C27 0.8(5) . . . . ?
Mn3 N4 C28 C27 -169.2(3) . . . . ?
C26 C27 C28 N4 -1.0(6) . . . . ?
