#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014855.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_7014855
loop_
_publ_author_name
'Gandolfi, Claudio'
'Cotting, Tatiana'
'Martinho, Paulo N.'
'Sereda, Olha'
'Neels, Antonia'
'Morgan, Grace G.'
'Albrecht, Martin'
_publ_section_title
;
 Synthesis and self-assembly of spin-labile and redox-active
 manganese(iii) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1855
_journal_page_last               1865
_journal_paper_doi               10.1039/c0dt01222j
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '(C32 H48 Mn N4 O4), (N O3), 1.75(H2 O)'
_chemical_formula_sum            'C32 H51.5 Mn N5 O8.75'
_chemical_formula_weight         701.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.542(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6789(18)
_cell_length_b                   7.4435(4)
_cell_length_c                   25.026(2)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      1.51
_cell_volume                     3692.7(5)
_computing_cell_refinement       'X-Area V1.35'
_computing_data_collection       'X-Area V1.35 (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 V1.31 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'phi + omega 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  0.1201
_diffrn_reflns_av_sigmaI/netI    0.2225
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19772
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         11368
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1606P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2808
_refine_ls_wR_factor_ref         0.3279
_reflns_number_gt                4943
_reflns_number_total             11368
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01222J.TXT
_cod_data_source_block           complex3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C32 H51.50 Mn N5 O8.75'
_cod_database_code               7014855
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn Uani 0.45942(11) 0.7157(3) 0.18861(8) 1.000 0.0433(7) . .
O1 O Uani 0.4572(5) 0.4853(13) 0.2338(4) 1.000 0.050(3) . .
O2 O Uani 0.4599(5) 0.1593(11) 0.3973(3) 1.000 0.043(3) . .
O3 O Uani 0.5259(5) 0.8656(15) 0.2368(4) 1.000 0.057(4) . .
O4 O Uani 0.6812(6) 1.361(2) 0.2608(6) 1.000 0.101(6) . .
N1 N Uani 0.3873(6) 0.8175(13) 0.2189(4) 1.000 0.035(3) . .
N2 N Uani 0.4249(6) 0.9507(16) 0.1277(4) 1.000 0.048(4) . .
N3 N Uani 0.3947(7) 0.5854(16) 0.1183(4) 1.000 0.059(5) . .
N4 N Uani 0.5276(8) 0.6236(19) 0.1563(5) 1.000 0.059(5) . .
C1 C Uani 0.4384(7) 0.4747(18) 0.2777(5) 1.000 0.044(5) . .
C2 C Uani 0.4577(7) 0.3183(18) 0.3118(5) 1.000 0.040(4) . .
C3 C Uani 0.4439(6) 0.3039(19) 0.3625(5) 1.000 0.036(4) . .
C4 C Uani 0.5014(8) 0.022(2) 0.3847(5) 1.000 0.045(5) . .
C5 C Uani 0.5138(8) -0.122(2) 0.4291(6) 1.000 0.059(6) . .
C6 C Uani 0.5596(6) -0.2654(18) 0.4195(5) 1.000 0.042(4) . .
C7 C Uani 0.5786(8) -0.4155(18) 0.4642(5) 1.000 0.048(5) . .
C8 C Uani 0.6210(7) -0.564(2) 0.4543(5) 1.000 0.049(5) . .
C9 C Uani 0.6308(9) -0.713(2) 0.4974(6) 1.000 0.061(6) . .
C10 C Uani 0.4058(6) 0.434(2) 0.3806(5) 1.000 0.044(4) . .
C11 C Uani 0.3835(7) 0.586(2) 0.3459(5) 1.000 0.046(5) . .
C12 C Uani 0.4006(6) 0.6051(18) 0.2972(5) 1.000 0.037(4) . .
C13 C Uani 0.3744(7) 0.7648(19) 0.2640(6) 1.000 0.045(5) . .
C14 C Uani 0.3517(9) 0.9741(19) 0.1900(6) 1.000 0.054(5) . .
C15 C Uani 0.3938(9) 1.0777(19) 0.1602(6) 1.000 0.052(5) . .
C16 C Uani 0.3813(9) 0.882(2) 0.0761(6) 1.000 0.067(7) . .
C17 C Uani 0.3476(9) 0.705(3) 0.0826(6) 1.000 0.073(6) . .
C18 C Uani 0.4389(9) 0.489(2) 0.0856(6) 1.000 0.061(6) . .
C19 C Uani 0.5054(9) 0.454(2) 0.1252(6) 1.000 0.063(6) . .
C20 C Uani 0.5844(9) 0.697(3) 0.1590(5) 1.000 0.066(7) . .
C21 C Uani 0.6071(8) 0.862(3) 0.1845(6) 1.000 0.063(7) . .
C22 C Uani 0.5761(8) 0.949(2) 0.2230(5) 1.000 0.053(5) . .
C23 C Uani 0.5982(8) 1.112(3) 0.2471(7) 1.000 0.080(8) . .
C24 C Uani 0.6550(10) 1.190(4) 0.2360(10) 1.000 0.102(9) . .
C25 C Uani 0.6453(13) 1.455(3) 0.2937(9) 1.000 0.103(4) . .
C26 C Uani 0.6767(11) 1.641(3) 0.3138(9) 1.000 0.103(4) . .
C27 C Uani 0.7426(11) 1.641(3) 0.3568(9) 1.000 0.103(4) . .
C28 C Uani 0.7598(12) 1.841(2) 0.3638(9) 1.000 0.103(4) . .
C29 C Uani 0.7257(11) 1.972(3) 0.3930(9) 1.000 0.103(4) . .
C30 C Uani 0.7739(12) 2.134(3) 0.4141(9) 1.000 0.103(4) . .
C31 C Uani 0.6889(10) 1.120(4) 0.2018(12) 1.000 0.107(10) . .
C32 C Uani 0.6631(8) 0.950(3) 0.1746(8) 1.000 0.078(8) . .
Mn2 Mn Uani 0.04290(11) 0.4217(3) 0.18531(8) 1.000 0.0491(7) . .
O5 O Uani 0.0805(4) 0.1984(16) 0.2287(4) 1.000 0.055(3) . .
O6 O Uani 0.2371(5) -0.1867(14) 0.3533(4) 1.000 0.050(3) . .
O7 O Uani 0.0208(5) 0.5779(16) 0.2383(4) 1.000 0.060(4) . .
O8 O Uani -0.1134(6) 1.0523(18) 0.2840(5) 1.000 0.080(5) . .
N5 N Uani 0.1356(6) 0.5156(16) 0.1984(4) 1.000 0.044(4) . .
N6 N Uani 0.0225(8) 0.6447(18) 0.1223(5) 1.000 0.069(5) . .
N7 N Uani 0.0439(7) 0.2807(16) 0.1094(5) 1.000 0.052(4) . .
N8 N Uani -0.0485(6) 0.3213(18) 0.1665(5) 1.000 0.052(4) . .
C33 C Uani 0.1442(6) 0.157(2) 0.2585(5) 1.000 0.042(5) . .
C34 C Uani 0.1590(8) 0.006(2) 0.2902(5) 1.000 0.047(5) . .
C35 C Uani 0.2196(7) -0.0292(18) 0.3203(5) 1.000 0.040(4) . .
C36 C Uani 0.1844(7) -0.307(2) 0.3565(5) 1.000 0.051(5) . .
C37 C Uani 0.2170(7) -0.455(2) 0.3941(5) 1.000 0.045(5) . .
C38 C Uani 0.1623(7) -0.594(2) 0.3992(6) 1.000 0.052(5) . .
C39 C Uani 0.1930(8) -0.755(2) 0.4394(5) 1.000 0.058(6) . .
C40 C Uani 0.1399(9) -0.893(2) 0.4445(6) 1.000 0.055(6) . .
C41 C Uani 0.1707(8) -1.038(2) 0.4846(6) 1.000 0.065(6) . .
C42 C Uani 0.2743(7) 0.077(2) 0.3234(5) 1.000 0.045(5) . .
C43 C Uani 0.2639(7) 0.231(2) 0.2912(5) 1.000 0.047(5) . .
C44 C Uani 0.2005(6) 0.2824(17) 0.2572(5) 1.000 0.032(4) . .
C45 C Uani 0.1901(8) 0.444(2) 0.2290(5) 1.000 0.048(5) . .
C46 C Uani 0.1474(8) 0.696(2) 0.1735(6) 1.000 0.054(4) . .
C47 C Uani 0.0751(8) 0.7770(19) 0.1494(6) 1.000 0.054(4) . .
C48 C Uani 0.0234(10) 0.584(2) 0.0683(7) 1.000 0.073(7) . .
C49 C Uani 0.0605(10) 0.409(2) 0.0704(6) 1.000 0.067(6) . .
C50 C Uani -0.0254(8) 0.200(3) 0.0881(6) 1.000 0.071(6) . .
C51 C Uani -0.0550(8) 0.158(2) 0.1323(5) 1.000 0.053(5) . .
C52 C Uani -0.0985(9) 0.400(3) 0.1766(6) 1.000 0.067(6) . .
C53 C Uani -0.1003(8) 0.558(3) 0.2059(6) 1.000 0.064(3) . .
C54 C Uani -0.0382(8) 0.648(3) 0.2353(6) 1.000 0.064(3) . .
C55 C Uani -0.0434(8) 0.810(3) 0.2604(6) 1.000 0.064(3) . .
C56 C Uani -0.1036(7) 0.884(3) 0.2605(6) 1.000 0.064(3) . .
C57 C Uani -0.0566(7) 1.148(2) 0.3113(6) 1.000 0.057(5) . .
C58 C Uani -0.0846(9) 1.305(3) 0.3365(6) 1.000 0.066(6) . .
C59 C Uani -0.0263(8) 1.437(2) 0.3705(6) 1.000 0.058(5) . .
C60 C Uani -0.0562(8) 1.605(2) 0.3926(6) 1.000 0.059(6) . .
C61 C Uani 0.0019(10) 1.726(2) 0.4243(8) 1.000 0.079(7) . .
C62 C Uani -0.0257(11) 1.880(3) 0.4509(8) 1.000 0.088(9) . .
C63 C Uani -0.1628(8) 0.794(3) 0.2337(6) 1.000 0.064(3) . .
C64 C Uani -0.1621(8) 0.638(3) 0.2089(6) 1.000 0.064(3) . .
O12 O Uiso 0.6288(16) 0.278(6) 0.0576(17) 0.500 0.147(5) . .
O12A O Uiso 0.6292(16) 0.385(5) 0.0688(17) 0.500 0.147(5) . .
O13 O Uiso 0.7431(17) 0.249(7) 0.0896(16) 0.500 0.147(5) . .
O13A O Uiso 0.682(2) 0.156(4) 0.0641(16) 0.500 0.147(5) . .
O14 O Uiso 0.698(2) 0.484(4) 0.0908(16) 0.500 0.147(5) . .
O14A O Uiso 0.7443(17) 0.391(7) 0.0888(16) 0.500 0.147(5) . .
N10 N Uiso 0.6873(12) 0.324(4) 0.0760(11) 1.000 0.147(5) . .
O9 O Uani 0.1133(8) 0.009(2) 0.0452(6) 1.000 0.106(3) . .
O10 O Uani 0.2189(8) 0.004(2) 0.0627(6) 1.000 0.106(3) . .
O11 O Uani 0.1792(7) 0.107(2) 0.1245(6) 1.000 0.106(3) . .
N9 N Uani 0.1679(11) 0.034(3) 0.0774(8) 1.000 0.106(3) . .
O15 O Uani 0.2656(6) 0.4028(19) 0.1263(5) 1.000 0.082(3) . .
O17 O Uani 0.4721(6) 0.5483(19) -0.0615(5) 1.000 0.082(3) . .
O18 O Uani 0.4409(12) 0.218(4) -0.0269(9) 0.500 0.082(3) . .
O19 O Uani -0.1175(12) 0.760(4) 0.0699(10) 0.500 0.082(3) . .
O20 O Uani 0.1816(13) 0.557(4) 0.0230(10) 0.500 0.082(3) . .
H2 H Uiso 0.48030 0.22280 0.29940 1.000 0.0610 calc R
H2N H Uiso 0.46230 1.00470 0.12100 1.000 0.0720 calc R
H3N H Uiso 0.37050 0.49810 0.13100 1.000 0.0880 calc R
H4A H Uiso 0.54490 0.07460 0.38320 1.000 0.0680 calc R
H4B H Uiso 0.47890 -0.03030 0.34770 1.000 0.0680 calc R
H5A H Uiso 0.53400 -0.06730 0.46610 1.000 0.0710 calc R
H5B H Uiso 0.47020 -0.17700 0.42920 1.000 0.0710 calc R
H6A H Uiso 0.60180 -0.20770 0.41700 1.000 0.0500 calc R
H6B H Uiso 0.53810 -0.32210 0.38300 1.000 0.0500 calc R
H7A H Uiso 0.60220 -0.35890 0.50030 1.000 0.0720 calc R
H7B H Uiso 0.53620 -0.46790 0.46830 1.000 0.0720 calc R
H8A H Uiso 0.66560 -0.51510 0.45460 1.000 0.0740 calc R
H8B H Uiso 0.59990 -0.61470 0.41680 1.000 0.0740 calc R
H9A H Uiso 0.58680 -0.76170 0.49730 1.000 0.0910 calc R
H9B H Uiso 0.65350 -0.66430 0.53440 1.000 0.0910 calc R
H9C H Uiso 0.65840 -0.80830 0.48820 1.000 0.0910 calc R
H10 H Uiso 0.39530 0.42160 0.41490 1.000 0.0660 calc R
H11 H Uiso 0.35650 0.67480 0.35650 1.000 0.0690 calc R
H13 H Uiso 0.34450 0.83810 0.27710 1.000 0.0540 calc R
H14A H Uiso 0.33950 1.05400 0.21720 1.000 0.0810 calc R
H14B H Uiso 0.30940 0.93470 0.16250 1.000 0.0810 calc R
H15A H Uiso 0.36520 1.16620 0.13450 1.000 0.0790 calc R
H15B H Uiso 0.42980 1.14400 0.18770 1.000 0.0790 calc R
H16A H Uiso 0.40800 0.86460 0.04940 1.000 0.1000 calc R
H16B H Uiso 0.34590 0.97180 0.06010 1.000 0.1000 calc R
H17A H Uiso 0.30960 0.72780 0.09840 1.000 0.1090 calc R
H17B H Uiso 0.32920 0.64850 0.04550 1.000 0.1090 calc R
H18A H Uiso 0.41750 0.37470 0.06960 1.000 0.0910 calc R
H18B H Uiso 0.44370 0.56640 0.05470 1.000 0.0910 calc R
H19A H Uiso 0.53800 0.41790 0.10490 1.000 0.0940 calc R
H19B H Uiso 0.50220 0.35680 0.15120 1.000 0.0940 calc R
H20 H Uiso 0.61370 0.63380 0.14240 1.000 0.0990 calc R
H23 H Uiso 0.57590 1.17000 0.27070 1.000 0.1200 calc R
H25A H Uiso 0.64510 1.38160 0.32660 1.000 0.1540 calc R
H25B H Uiso 0.59780 1.47240 0.27120 1.000 0.1540 calc R
H26A H Uiso 0.68180 1.70780 0.28090 1.000 0.1540 calc R
H26B H Uiso 0.64430 1.70920 0.32850 1.000 0.1540 calc R
H27A H Uiso 0.77690 1.57370 0.34400 1.000 0.1540 calc R
H27B H Uiso 0.73900 1.58710 0.39210 1.000 0.1540 calc R
H28A H Uiso 0.80870 1.84840 0.38310 1.000 0.1540 calc R
H28B H Uiso 0.75360 1.88920 0.32580 1.000 0.1540 calc R
H29A H Uiso 0.71510 1.91270 0.42480 1.000 0.1540 calc R
H29B H Uiso 0.68300 2.01510 0.36690 1.000 0.1540 calc R
H30A H Uiso 0.78290 2.19470 0.38220 1.000 0.1540 calc R
H30B H Uiso 0.81640 2.09030 0.43930 1.000 0.1540 calc R
H30C H Uiso 0.75270 2.21840 0.43400 1.000 0.1540 calc R
H31 H Uiso 0.72710 1.17790 0.19570 1.000 0.1560 calc R
H32 H Uiso 0.68470 0.89710 0.14970 1.000 0.1180 calc R
H6N H Uiso -0.01960 0.69360 0.11980 1.000 0.1040 calc R
H7N H Uiso 0.07600 0.18980 0.11780 1.000 0.0790 calc R
H34 H Uiso 0.12380 -0.07610 0.29020 1.000 0.0700 calc R
H36A H Uiso 0.16080 -0.35470 0.31900 1.000 0.0760 calc R
H36B H Uiso 0.15110 -0.24440 0.37150 1.000 0.0760 calc R
H37A H Uiso 0.24030 -0.40610 0.43140 1.000 0.0680 calc R
H37B H Uiso 0.25090 -0.51500 0.37920 1.000 0.0680 calc R
H38A H Uiso 0.13940 -0.64270 0.36170 1.000 0.0790 calc R
H38B H Uiso 0.12800 -0.53230 0.41310 1.000 0.0790 calc R
H39A H Uiso 0.22750 -0.81610 0.42550 1.000 0.0870 calc R
H39B H Uiso 0.21580 -0.70610 0.47690 1.000 0.0870 calc R
H40A H Uiso 0.10440 -0.83160 0.45720 1.000 0.0830 calc R
H40B H Uiso 0.11840 -0.94620 0.40750 1.000 0.0830 calc R
H41A H Uiso 0.19200 -0.98510 0.52130 1.000 0.0980 calc R
H41B H Uiso 0.20480 -1.10120 0.47150 1.000 0.0980 calc R
H41C H Uiso 0.13560 -1.12270 0.48750 1.000 0.0980 calc R
H42 H Uiso 0.31780 0.04710 0.34680 1.000 0.0690 calc R
H43 H Uiso 0.30150 0.30610 0.29230 1.000 0.0710 calc R
H45 H Uiso 0.22960 0.51410 0.23290 1.000 0.0720 calc R
H46A H Uiso 0.16960 0.67860 0.14370 1.000 0.0800 calc R
H46B H Uiso 0.17590 0.77520 0.20260 1.000 0.0800 calc R
H47A H Uiso 0.06170 0.83610 0.18000 1.000 0.0800 calc R
H47B H Uiso 0.07690 0.87080 0.12180 1.000 0.0800 calc R
H48A H Uiso 0.04500 0.67620 0.05080 1.000 0.1090 calc R
H48B H Uiso -0.02360 0.56820 0.04470 1.000 0.1090 calc R
H49A H Uiso 0.04870 0.35560 0.03260 1.000 0.1010 calc R
H49B H Uiso 0.10970 0.43240 0.08220 1.000 0.1010 calc R
H50A H Uiso -0.05510 0.28450 0.06180 1.000 0.1070 calc R
H50B H Uiso -0.02240 0.08810 0.06740 1.000 0.1070 calc R
H51A H Uiso -0.03110 0.05670 0.15500 1.000 0.0800 calc R
H51B H Uiso -0.10310 0.12560 0.11670 1.000 0.0800 calc R
H52 H Uiso -0.14070 0.34160 0.16190 1.000 0.1010 calc R
H55 H Uiso -0.00310 0.87340 0.27830 1.000 0.0950 calc R
H57A H Uiso -0.03210 1.19040 0.28500 1.000 0.0690 calc R
H57B H Uiso -0.02570 1.07440 0.34070 1.000 0.0690 calc R
H58A H Uiso -0.10980 1.25840 0.36190 1.000 0.0990 calc R
H58B H Uiso -0.11670 1.37300 0.30640 1.000 0.0990 calc R
H59A H Uiso 0.00390 1.37170 0.40230 1.000 0.0860 calc R
H59B H Uiso 0.00090 1.47740 0.34590 1.000 0.0860 calc R
H60A H Uiso -0.08630 1.67140 0.36090 1.000 0.0890 calc R
H60B H Uiso -0.08300 1.56580 0.41760 1.000 0.0890 calc R
H61A H Uiso 0.03440 1.65540 0.45350 1.000 0.1180 calc R
H61B H Uiso 0.02600 1.77370 0.39840 1.000 0.1180 calc R
H62A H Uiso -0.04950 1.83210 0.47650 1.000 0.1320 calc R
H62B H Uiso -0.05700 1.95110 0.42180 1.000 0.1320 calc R
H62C H Uiso 0.01170 1.95650 0.47160 1.000 0.1320 calc R
H63 H Uiso -0.20490 0.84670 0.23320 1.000 0.0950 calc R
H64 H Uiso -0.20350 0.57800 0.19270 1.000 0.0950 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'
Mn Mn 0.3368 0.7283 '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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 105.3(4) . . . yes
O1 Mn1 N1 88.4(4) . . . yes
O1 Mn1 N2 161.2(4) . . . yes
O1 Mn1 N3 88.1(4) . . . yes
O1 Mn1 N4 93.8(5) . . . yes
O3 Mn1 N1 91.1(4) . . . yes
O3 Mn1 N2 90.3(4) . . . yes
O3 Mn1 N3 164.4(5) . . . yes
O3 Mn1 N4 89.5(5) . . . yes
N1 Mn1 N2 80.7(4) . . . yes
N1 Mn1 N3 97.2(5) . . . yes
N1 Mn1 N4 177.4(5) . . . yes
N2 Mn1 N3 78.1(4) . . . yes
N2 Mn1 N4 96.8(5) . . . yes
N3 Mn1 N4 81.6(6) . . . yes
O5 Mn2 N5 89.7(4) . . . yes
O5 Mn2 N6 162.6(5) . . . yes
O5 Mn2 N7 88.5(4) . . . yes
O5 Mn2 N8 90.7(5) . . . yes
O7 Mn2 N5 94.7(5) . . . yes
O7 Mn2 N6 90.2(5) . . . yes
O7 Mn2 N7 164.0(5) . . . yes
O7 Mn2 N8 89.7(5) . . . yes
N5 Mn2 N6 80.5(5) . . . yes
N5 Mn2 N7 93.8(5) . . . yes
N5 Mn2 N8 175.4(5) . . . yes
N6 Mn2 N7 77.9(5) . . . yes
N6 Mn2 N8 97.9(6) . . . yes
N7 Mn2 N8 81.6(5) . . . yes
O5 Mn2 O7 105.0(4) . . . yes
Mn1 O1 C1 126.0(9) . . . yes
C3 O2 C4 118.4(10) . . . yes
Mn1 O3 C22 125.5(8) . . . yes
C24 O4 C25 118.7(16) . . . yes
Mn2 O5 C33 130.6(9) . . . yes
C35 O6 C36 118.5(11) . . . yes
Mn2 O7 C54 127.2(10) . . . yes
C56 O8 C57 117.3(13) . . . yes
O13A O12 N10 58(3) . . . yes
O12A O12 N10 72(4) . . . yes
O12A O12 O13A 130(5) . . . yes
O12 O12A O14 119(4) . . . yes
O12 O12A N10 68(4) . . . yes
O14 O12A N10 51(2) . . . yes
O13A O13 O14A 120(4) . . . yes
O14A O13 N10 65(4) . . . yes
O13A O13 N10 57(2) . . . yes
O12 O13A O13 108(3) . . . yes
O12 O13A N10 54(2) . . . yes
O13 O13A N10 54(3) . . . yes
O12A O14 O14A 112(3) . . . yes
O12A O14 N10 51(2) . . . yes
O14A O14 N10 61(3) . . . yes
O13 O14A O14 124(4) . . . yes
O13 O14A N10 65(3) . . . yes
O14 O14A N10 62(3) . . . yes
Mn1 N1 C13 125.2(9) . . . yes
Mn1 N1 C14 116.1(9) . . . yes
C13 N1 C14 118.4(13) . . . yes
Mn1 N2 C16 108.7(9) . . . yes
C15 N2 C16 116.9(13) . . . yes
Mn1 N2 C15 102.7(7) . . . yes
C17 N3 C18 110.8(11) . . . yes
Mn1 N3 C17 113.0(10) . . . yes
Mn1 N3 C18 108.6(10) . . . yes
Mn1 N4 C20 126.3(13) . . . yes
C19 N4 C20 122.2(16) . . . yes
Mn1 N4 C19 111.5(12) . . . yes
Mn1 N2 H2N 109.00 . . . no
C15 N2 H2N 109.00 . . . no
C16 N2 H2N 109.00 . . . no
C18 N3 H3N 108.00 . . . no
C17 N3 H3N 108.00 . . . no
Mn1 N3 H3N 108.00 . . . no
C45 N5 C46 113.1(13) . . . yes
Mn2 N5 C45 126.6(10) . . . yes
Mn2 N5 C46 120.2(9) . . . yes
Mn2 N6 C48 112.3(10) . . . yes
Mn2 N6 C47 101.7(9) . . . yes
C47 N6 C48 115.9(14) . . . yes
Mn2 N7 C50 104.9(10) . . . yes
C49 N7 C50 113.7(13) . . . yes
Mn2 N7 C49 109.1(9) . . . yes
C51 N8 C52 123.4(14) . . . yes
Mn2 N8 C51 112.1(10) . . . yes
Mn2 N8 C52 123.9(13) . . . yes
C48 N6 H6N 109.00 . . . no
C47 N6 H6N 109.00 . . . no
Mn2 N6 H6N 109.00 . . . no
C50 N7 H7N 110.00 . . . no
Mn2 N7 H7N 110.00 . . . no
C49 N7 H7N 110.00 . . . no
O12A N10 O14 77(3) . . . yes
O13 N10 O14 106(4) . . . yes
O12A N10 O13A 108(3) . . . yes
O12 N10 O14 117(4) . . . yes
O12 N10 O14A 170(4) . . . yes
O12A N10 O14A 134(4) . . . yes
O13 N10 O13A 69(3) . . . yes
O14 N10 O14A 58(3) . . . yes
O13 N10 O14A 51(3) . . . yes
O12A N10 O13 170(4) . . . yes
O12 N10 O13A 68(3) . . . yes
O13A N10 O14 174(3) . . . yes
O12 N10 O12A 40(3) . . . yes
O13A N10 O14A 118(4) . . . yes
O12 N10 O13 137(4) . . . yes
O10 N9 O11 114(2) . . . yes
O9 N9 O11 126(2) . . . yes
O9 N9 O10 119.5(19) . . . yes
C2 C1 C12 116.1(11) . . . no
O1 C1 C2 117.7(12) . . . yes
O1 C1 C12 126.2(12) . . . yes
C1 C2 C3 121.0(13) . . . no
C2 C3 C10 121.7(12) . . . no
O2 C3 C10 113.3(11) . . . yes
O2 C3 C2 124.8(12) . . . yes
O2 C4 C5 109.4(11) . . . yes
C4 C5 C6 111.8(12) . . . no
C5 C6 C7 116.2(11) . . . no
C6 C7 C8 117.4(11) . . . no
C7 C8 C9 113.2(12) . . . no
C3 C10 C11 117.8(11) . . . no
C10 C11 C12 120.4(13) . . . no
C11 C12 C13 116.2(12) . . . no
C1 C12 C13 120.8(11) . . . no
C1 C12 C11 122.9(12) . . . no
N1 C13 C12 127.4(13) . . . yes
N1 C14 C15 111.9(14) . . . yes
N2 C15 C14 110.0(11) . . . yes
N2 C16 C17 113.6(12) . . . yes
N3 C17 C16 110.8(14) . . . yes
N3 C18 C19 107.6(12) . . . yes
N4 C19 C18 107.0(13) . . . yes
N4 C20 C21 125.6(17) . . . yes
C22 C21 C32 116.6(18) . . . no
C20 C21 C32 120.8(17) . . . no
C20 C21 C22 122.6(16) . . . no
O3 C22 C21 119.1(14) . . . yes
O3 C22 C23 118.9(14) . . . yes
C21 C22 C23 122.0(16) . . . no
C22 C23 C24 118.0(18) . . . no
C23 C24 C31 125(3) . . . no
O4 C24 C23 121(2) . . . yes
O4 C24 C31 114(2) . . . yes
O4 C25 C26 113(2) . . . yes
C25 C26 C27 116.8(19) . . . no
C26 C27 C28 102.7(18) . . . no
C27 C28 C29 124(2) . . . no
C28 C29 C30 108.8(19) . . . no
C24 C31 C32 116(2) . . . no
C21 C32 C31 121.9(18) . . . no
C3 C2 H2 119.00 . . . no
C1 C2 H2 120.00 . . . no
O2 C4 H4B 110.00 . . . no
C5 C4 H4A 110.00 . . . no
C5 C4 H4B 110.00 . . . no
O2 C4 H4A 110.00 . . . no
H4A C4 H4B 108.00 . . . no
H5A C5 H5B 108.00 . . . no
C6 C5 H5B 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5A 110.00 . . . no
H6A C6 H6B 107.00 . . . no
C7 C6 H6B 108.00 . . . no
C5 C6 H6A 108.00 . . . no
C7 C6 H6A 108.00 . . . no
C5 C6 H6B 108.00 . . . no
C6 C7 H7B 108.00 . . . no
C8 C7 H7A 108.00 . . . no
C6 C7 H7A 108.00 . . . no
C8 C7 H7B 108.00 . . . no
H7A C7 H7B 107.00 . . . no
C9 C8 H8B 109.00 . . . no
C9 C8 H8A 109.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
H8A C8 H8B 108.00 . . . no
H9B C9 H9C 110.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
C11 C10 H10 121.00 . . . no
C3 C10 H10 121.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C12 C13 H13 116.00 . . . no
N1 C13 H13 116.00 . . . no
N1 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
N1 C14 H14B 109.00 . . . no
N2 C15 H15B 110.00 . . . no
N2 C15 H15A 110.00 . . . no
H15A C15 H15B 108.00 . . . no
C14 C15 H15B 110.00 . . . no
C14 C15 H15A 110.00 . . . no
C17 C16 H16B 109.00 . . . no
N2 C16 H16B 109.00 . . . no
C17 C16 H16A 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N2 C16 H16A 109.00 . . . no
N3 C17 H17A 110.00 . . . no
H17A C17 H17B 108.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17A 110.00 . . . no
N3 C17 H17B 109.00 . . . no
C19 C18 H18B 110.00 . . . no
C19 C18 H18A 110.00 . . . no
N3 C18 H18B 110.00 . . . no
N3 C18 H18A 110.00 . . . no
H18A C18 H18B 108.00 . . . no
N4 C19 H19A 110.00 . . . no
N4 C19 H19B 110.00 . . . no
C18 C19 H19A 110.00 . . . no
C18 C19 H19B 110.00 . . . no
H19A C19 H19B 109.00 . . . no
N4 C20 H20 117.00 . . . no
C21 C20 H20 117.00 . . . no
C22 C23 H23 121.00 . . . no
C24 C23 H23 121.00 . . . no
O4 C25 H25A 109.00 . . . no
O4 C25 H25B 109.00 . . . no
C26 C25 H25A 109.00 . . . no
C26 C25 H25B 109.00 . . . no
H25A C25 H25B 108.00 . . . no
H26A C26 H26B 107.00 . . . no
C27 C26 H26B 108.00 . . . no
C27 C26 H26A 108.00 . . . no
C25 C26 H26A 108.00 . . . no
C25 C26 H26B 108.00 . . . no
C26 C27 H27A 111.00 . . . no
C26 C27 H27B 111.00 . . . no
C28 C27 H27A 111.00 . . . no
C28 C27 H27B 111.00 . . . no
H27A C27 H27B 109.00 . . . no
C27 C28 H28A 106.00 . . . no
H28A C28 H28B 106.00 . . . no
C27 C28 H28B 106.00 . . . no
C29 C28 H28B 106.00 . . . no
C29 C28 H28A 106.00 . . . no
H29A C29 H29B 108.00 . . . no
C30 C29 H29B 110.00 . . . no
C28 C29 H29B 110.00 . . . no
C30 C29 H29A 110.00 . . . no
C28 C29 H29A 110.00 . . . no
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 110.00 . . . no
C24 C31 H31 122.00 . . . no
C32 C31 H31 122.00 . . . no
C31 C32 H32 119.00 . . . no
C21 C32 H32 119.00 . . . no
O5 C33 C34 122.2(13) . . . yes
C34 C33 C44 118.7(12) . . . no
O5 C33 C44 119.1(12) . . . yes
C33 C34 C35 121.9(15) . . . no
O6 C35 C42 112.1(12) . . . yes
C34 C35 C42 124.5(13) . . . no
O6 C35 C34 123.4(13) . . . yes
O6 C36 C37 106.6(11) . . . yes
C36 C37 C38 109.6(12) . . . no
C37 C38 C39 112.7(12) . . . no
C38 C39 C40 113.2(13) . . . no
C39 C40 C41 111.3(14) . . . no
C35 C42 C43 117.3(13) . . . no
C42 C43 C44 123.0(13) . . . no
C43 C44 C45 122.2(13) . . . no
C33 C44 C45 123.0(12) . . . no
C33 C44 C43 114.6(11) . . . no
N5 C45 C44 130.5(15) . . . yes
N5 C46 C47 104.5(12) . . . yes
N6 C47 C46 114.6(12) . . . yes
N6 C48 C49 112.6(13) . . . yes
N7 C49 C48 111.8(15) . . . yes
N7 C50 C51 112.6(12) . . . yes
N8 C51 C50 106.2(14) . . . yes
N8 C52 C53 129.6(18) . . . yes
C52 C53 C54 120.3(17) . . . no
C52 C53 C64 122.5(17) . . . no
C54 C53 C64 117.2(18) . . . no
O7 C54 C55 121.0(16) . . . yes
O7 C54 C53 121.4(18) . . . yes
C53 C54 C55 117.6(16) . . . no
C54 C55 C56 123.0(17) . . . no
O8 C56 C55 126.5(16) . . . yes
C55 C56 C63 119.0(19) . . . no
O8 C56 C63 114.5(15) . . . yes
O8 C57 C58 103.4(13) . . . yes
C57 C58 C59 112.0(14) . . . no
C58 C59 C60 111.4(14) . . . no
C59 C60 C61 108.8(14) . . . no
C60 C61 C62 109.5(17) . . . no
C56 C63 C64 121.7(17) . . . no
C53 C64 C63 121.4(17) . . . no
C35 C34 H34 119.00 . . . no
C33 C34 H34 119.00 . . . no
O6 C36 H36A 110.00 . . . no
O6 C36 H36B 110.00 . . . no
C37 C36 H36A 110.00 . . . no
C37 C36 H36B 110.00 . . . no
H36A C36 H36B 109.00 . . . no
C36 C37 H37B 110.00 . . . no
H37A C37 H37B 108.00 . . . no
C38 C37 H37A 110.00 . . . no
C38 C37 H37B 110.00 . . . no
C36 C37 H37A 110.00 . . . no
H38A C38 H38B 108.00 . . . no
C39 C38 H38B 109.00 . . . no
C39 C38 H38A 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C40 C39 H39A 109.00 . . . no
C40 C39 H39B 109.00 . . . no
H39A C39 H39B 108.00 . . . no
C38 C39 H39B 109.00 . . . no
C38 C39 H39A 109.00 . . . no
C39 C40 H40A 109.00 . . . no
C41 C40 H40A 109.00 . . . no
C41 C40 H40B 109.00 . . . no
C39 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
C40 C41 H41B 109.00 . . . no
C40 C41 H41C 109.00 . . . no
C40 C41 H41A 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 110.00 . . . no
C43 C42 H42 121.00 . . . no
C35 C42 H42 122.00 . . . no
C44 C43 H43 118.00 . . . no
C42 C43 H43 119.00 . . . no
N5 C45 H45 115.00 . . . no
C44 C45 H45 115.00 . . . no
H46A C46 H46B 109.00 . . . no
N5 C46 H46B 111.00 . . . no
N5 C46 H46A 111.00 . . . no
C47 C46 H46A 111.00 . . . no
C47 C46 H46B 111.00 . . . no
N6 C47 H47A 109.00 . . . no
H47A C47 H47B 108.00 . . . no
C46 C47 H47B 109.00 . . . no
N6 C47 H47B 109.00 . . . no
C46 C47 H47A 109.00 . . . no
N6 C48 H48B 109.00 . . . no
C49 C48 H48A 109.00 . . . no
C49 C48 H48B 109.00 . . . no
H48A C48 H48B 108.00 . . . no
N6 C48 H48A 109.00 . . . no
H49A C49 H49B 108.00 . . . no
N7 C49 H49B 109.00 . . . no
C48 C49 H49A 109.00 . . . no
N7 C49 H49A 109.00 . . . no
C48 C49 H49B 109.00 . . . no
N7 C50 H50A 109.00 . . . no
N7 C50 H50B 109.00 . . . no
H50A C50 H50B 108.00 . . . no
C51 C50 H50A 109.00 . . . no
C51 C50 H50B 109.00 . . . no
N8 C51 H51B 110.00 . . . no
C50 C51 H51A 111.00 . . . no
C50 C51 H51B 110.00 . . . no
H51A C51 H51B 109.00 . . . no
N8 C51 H51A 110.00 . . . no
N8 C52 H52 115.00 . . . no
C53 C52 H52 116.00 . . . no
C54 C55 H55 118.00 . . . no
C56 C55 H55 118.00 . . . no
O8 C57 H57B 111.00 . . . no
C58 C57 H57A 111.00 . . . no
O8 C57 H57A 111.00 . . . no
H57A C57 H57B 109.00 . . . no
C58 C57 H57B 111.00 . . . no
H58A C58 H58B 108.00 . . . no
C59 C58 H58B 109.00 . . . no
C57 C58 H58A 109.00 . . . no
C59 C58 H58A 109.00 . . . no
C57 C58 H58B 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C60 C59 H59A 109.00 . . . no
C58 C59 H59A 110.00 . . . no
H59A C59 H59B 108.00 . . . no
C60 C59 H59B 109.00 . . . no
H60A C60 H60B 108.00 . . . no
C61 C60 H60B 110.00 . . . no
C59 C60 H60A 110.00 . . . no
C59 C60 H60B 110.00 . . . no
C61 C60 H60A 110.00 . . . no
H61A C61 H61B 108.00 . . . no
C60 C61 H61B 110.00 . . . no
C62 C61 H61A 110.00 . . . no
C60 C61 H61A 110.00 . . . no
C62 C61 H61B 110.00 . . . no
C61 C62 H62B 109.00 . . . no
C61 C62 H62C 109.00 . . . no
C61 C62 H62A 110.00 . . . no
H62A C62 H62C 109.00 . . . no
H62B C62 H62C 109.00 . . . no
H62A C62 H62B 110.00 . . . no
C64 C63 H63 119.00 . . . no
C56 C63 H63 119.00 . . . no
C63 C64 H64 119.00 . . . no
C53 C64 H64 120.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.062(10) . . yes
Mn1 O3 1.909(11) . . yes
Mn1 N1 2.004(12) . . yes
Mn1 N2 2.296(11) . . yes
Mn1 N3 2.118(11) . . yes
Mn1 N4 1.939(16) . . yes
Mn2 N8 1.961(13) . . yes
Mn2 N7 2.176(12) . . yes
Mn2 O7 1.914(11) . . yes
Mn2 N5 1.978(13) . . yes
Mn2 O5 2.016(11) . . yes
Mn2 N6 2.245(13) . . yes
O1 C1 1.268(16) . . yes
O2 C3 1.365(16) . . yes
O2 C4 1.426(18) . . yes
O3 C22 1.34(2) . . yes
O4 C24 1.45(3) . . yes
O4 C25 1.44(3) . . yes
O5 C33 1.352(16) . . yes
O6 C36 1.430(18) . . yes
O6 C35 1.420(16) . . yes
O7 C54 1.31(2) . . yes
O8 C56 1.42(2) . . yes
O8 C57 1.38(2) . . yes
O12 N10 1.22(4) . . yes
O12 O13A 1.40(5) . . yes
O12 O12A 0.84(6) . . yes
O12A O14 1.56(5) . . yes
O12A N10 1.25(4) . . yes
O13 O13A 1.42(6) . . yes
O13 O14A 1.06(7) . . yes
O13 N10 1.24(5) . . yes
O13A N10 1.28(4) . . yes
O14 N10 1.25(4) . . yes
O14 O14A 1.19(6) . . yes
O14A N10 1.24(5) . . yes
O9 N9 1.20(3) . . yes
O10 N9 1.23(3) . . yes
O11 N9 1.26(2) . . yes
N1 C13 1.292(18) . . yes
N1 C14 1.456(18) . . yes
N2 C16 1.442(18) . . yes
N2 C15 1.51(2) . . yes
N3 C18 1.56(2) . . yes
N3 C17 1.43(2) . . yes
N4 C19 1.49(2) . . yes
N4 C20 1.28(3) . . yes
N2 H2N 0.9300 . . no
N3 H3N 0.9300 . . no
N5 C45 1.284(19) . . yes
N5 C46 1.529(19) . . yes
N6 C47 1.48(2) . . yes
N6 C48 1.43(2) . . yes
N7 C50 1.51(2) . . yes
N7 C49 1.47(2) . . yes
N8 C51 1.471(19) . . yes
N8 C52 1.28(2) . . yes
N6 H6N 0.9300 . . no
N7 H7N 0.9300 . . no
C1 C2 1.431(18) . . no
C1 C12 1.417(19) . . no
C2 C3 1.382(18) . . no
C3 C10 1.403(19) . . no
C4 C5 1.51(2) . . no
C5 C6 1.49(2) . . no
C6 C7 1.550(18) . . no
C7 C8 1.48(2) . . no
C8 C9 1.52(2) . . no
C10 C11 1.42(2) . . no
C11 C12 1.370(18) . . no
C12 C13 1.463(19) . . no
C14 C15 1.51(2) . . no
C16 C17 1.52(3) . . no
C18 C19 1.47(2) . . no
C20 C21 1.40(3) . . no
C21 C32 1.41(3) . . no
C21 C22 1.45(2) . . no
C22 C23 1.37(3) . . no
C23 C24 1.41(3) . . no
C24 C31 1.36(4) . . no
C25 C26 1.55(3) . . no
C26 C27 1.48(3) . . no
C27 C28 1.53(3) . . no
C28 C29 1.51(3) . . no
C29 C30 1.56(3) . . no
C31 C32 1.46(4) . . no
C2 H2 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C5 H5B 0.9900 . . no
C5 H5A 0.9900 . . no
C6 H6B 0.9900 . . no
C6 H6A 0.9900 . . no
C7 H7B 0.9900 . . no
C7 H7A 0.9900 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C9 H9C 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9A 0.9800 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14B 0.9900 . . no
C14 H14A 0.9900 . . no
C15 H15B 0.9900 . . no
C15 H15A 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18A 0.9900 . . no
C18 H18B 0.9900 . . no
C19 H19B 0.9900 . . no
C19 H19A 0.9900 . . no
C20 H20 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26B 0.9900 . . no
C26 H26A 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28B 0.9900 . . no
C28 H28A 0.9900 . . no
C29 H29B 0.9900 . . no
C29 H29A 0.9900 . . no
C30 H30A 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30B 0.9800 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 C44 1.500(19) . . no
C33 C34 1.36(2) . . no
C34 C35 1.29(2) . . no
C35 C42 1.36(2) . . no
C36 C37 1.48(2) . . no
C37 C38 1.57(2) . . no
C38 C39 1.58(2) . . no
C39 C40 1.54(2) . . no
C40 C41 1.49(2) . . no
C42 C43 1.38(2) . . no
C43 C44 1.398(19) . . no
C44 C45 1.380(19) . . no
C46 C47 1.57(2) . . no
C48 C49 1.51(2) . . no
C50 C51 1.44(2) . . no
C52 C53 1.39(3) . . no
C53 C54 1.45(3) . . no
C53 C64 1.43(3) . . no
C54 C55 1.38(3) . . no
C55 C56 1.36(2) . . no
C56 C63 1.39(2) . . no
C57 C58 1.52(3) . . no
C58 C59 1.60(2) . . no
C59 C60 1.56(2) . . no
C60 C61 1.53(2) . . no
C61 C62 1.52(3) . . no
C63 C64 1.32(3) . . no
C34 H34 0.9500 . . no
C36 H36A 0.9900 . . no
C36 H36B 0.9900 . . no
C37 H37A 0.9900 . . no
C37 H37B 0.9900 . . no
C38 H38A 0.9900 . . no
C38 H38B 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46A 0.9900 . . no
C46 H46B 0.9900 . . no
C47 H47B 0.9900 . . no
C47 H47A 0.9900 . . no
C48 H48A 0.9900 . . no
C48 H48B 0.9900 . . no
C49 H49B 0.9900 . . no
C49 H49A 0.9900 . . no
C50 H50A 0.9900 . . no
C50 H50B 0.9900 . . no
C51 H51B 0.9900 . . no
C51 H51A 0.9900 . . no
C52 H52 0.9500 . . no
C55 H55 0.9500 . . no
C57 H57A 0.9900 . . no
C57 H57B 0.9900 . . no
C58 H58A 0.9900 . . no
C58 H58B 0.9900 . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60A 0.9900 . . no
C60 H60B 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62 H62C 0.9800 . . no
C63 H63 0.9500 . . no
C64 H64 0.9500 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mn1 H25B 3.5200 . 1_545 no
O1 O3 3.159(15) . . no
O1 N1 2.835(14) . . no
O1 N3 2.908(14) . . no
O1 N4 2.924(18) . . no
O1 C13 2.927(18) . . no
O1 C19 3.159(19) . . no
O3 N4 2.710(17) . . no
O3 C15 3.26(2) . . no
O3 C20 2.86(2) . . no
O3 N2 2.995(14) . . no
O3 O1 3.159(15) . . no
O3 N1 2.795(17) . . no
O5 C45 2.910(19) . . no
O5 N5 2.818(16) . . no
O5 N7 2.928(15) . . no
O5 N8 2.830(16) . . no
O5 O7 3.119(16) . . no
O5 C51 3.148(17) . . no
O7 N6 2.955(16) . . no
O7 C52 2.84(2) . . no
O7 N8 2.732(17) . . no
O7 O5 3.119(16) . . no
O7 N5 2.863(16) . . no
O7 C47 3.135(19) . . no
O9 C47 3.40(2) . 1_545 no
O9 N7 3.17(2) . . no
O9 C49 3.29(2) . . no
O10 C17 3.40(3) . 1_545 no
O10 C16 3.40(3) . 1_545 no
O11 C49 3.32(2) . . no
O11 N7 3.01(2) . . no
O11 O15 2.83(2) . . no
O12 O13 2.28(5) . . no
O12 O14A 2.44(5) . . no
O12A O14A 2.29(5) . . no
O12A C19 3.30(4) . . no
O12A O13 2.48(5) . . no
O13 O14 1.99(6) . . no
O13 O12A 2.48(5) . . no
O13A O14A 2.16(6) . . no
O13A C31 3.42(5) . 1_545 no
O13A C32 3.28(4) . 1_545 no
O13A O14 2.53(4) . . no
O14 O13 1.99(6) . . no
O14 O13A 2.53(4) . . no
O14A O12A 2.29(5) . . no
O14A O12 2.44(5) . . no
O14A C52 3.37(4) . 1_655 no
O15 O11 2.83(2) . . no
O15 N3 3.053(19) . . no
O15 C45 3.380(19) . . no
O15 C17 3.19(2) . . no
O15 O20 2.91(3) . . no
O17 O18 2.74(3) . . no
O17 O18 2.73(3) . 2_655 no
O17 O12A 3.24(4) . 2_655 no
O17 O12 2.72(4) . 2_655 no
O18 O17 2.74(3) . . no
O19 N6 2.95(3) . . no
O19 C48 3.21(3) . . no
O20 C49 3.25(3) . . no
O20 O15 2.91(3) . . no
O1 H25B 2.7900 . 1_545 no
O1 H3N 2.6900 . . no
O1 H15B 2.7800 . 1_545 no
O1 H19B 2.6700 . . no
O3 H15B 2.8900 . . no
O4 H27A 2.9000 . . no
O5 H51A 2.7200 . . no
O5 H7N 2.7500 . . no
O6 H11 2.6600 . 1_545 no
O7 H47A 2.6900 . . no
O9 H47B 2.4700 . 1_545 no
O9 H49A 2.8800 . . no
O9 H48A 2.8700 . 1_545 no
O9 H7N 2.5500 . . no
O10 H17A 2.7500 . 1_545 no
O10 H16B 2.6600 . 1_545 no
O10 H14B 2.7100 . 1_545 no
O11 H7N 2.1800 . . no
O11 H47B 2.7400 . 1_545 no
O11 H14B 2.8900 . 1_545 no
O11 H49B 2.8600 . . no
O12 H19A 2.7000 . . no
O12A H19A 2.3200 . . no
O12A H20 2.6900 . . no
O13 H31 2.8200 . 1_545 no
O13 H52 2.6500 . 1_655 no
O13A H32 2.8700 . 1_545 no
O14 H64 2.8600 . 1_655 no
O14 H20 2.6900 . . no
O14A H64 2.8700 . 1_655 no
O14A H52 2.5800 . 1_655 no
O15 H15A 2.6700 . 1_545 no
O15 H3N 2.2500 . . no
O15 H17A 2.7400 . . no
O18 H18A 2.8400 . . no
O19 H6N 2.1100 . . no
O19 H48B 2.6300 . . no
O20 H49B 2.5500 . . no
N1 N3 3.093(15) . . no
N1 N2 2.794(15) . . no
N1 C1 2.985(16) . . no
N1 C15 2.458(18) . . no
N1 C17 3.379(18) . . no
N1 O3 2.795(17) . . no
N1 O1 2.835(14) . . no
N2 O17 3.133(17) . 2_655 no
N2 C22 3.349(19) . . no
N2 O3 2.995(14) . . no
N2 N1 2.794(15) . . no
N2 C17 2.48(2) . . no
N2 N3 2.785(17) . . no
N2 N4 3.176(19) . . no
N2 C14 2.47(2) . . no
N3 C19 2.45(2) . . no
N3 C16 2.429(19) . . no
N3 N4 2.66(2) . . no
N3 O15 3.053(19) . . no
N3 O1 2.908(14) . . no
N3 N2 2.785(17) . . no
N3 N1 3.093(15) . . no
N4 O1 2.924(18) . . no
N4 C18 2.38(2) . . no
N4 C22 2.95(2) . . no
N4 N2 3.176(19) . . no
N4 N3 2.66(2) . . no
N4 O3 2.710(17) . . no
N5 N7 3.035(17) . . no
N5 C33 3.044(18) . . no
N5 O5 2.818(16) . . no
N5 C49 3.236(18) . . no
N5 O7 2.863(16) . . no
N5 N6 2.736(18) . . no
N5 C47 2.446(19) . . no
N6 N8 3.18(2) . . no
N6 C46 2.56(2) . . no
N6 N7 2.779(18) . . no
N6 O19 2.95(3) . . no
N6 O7 2.955(16) . . no
N6 C49 2.44(2) . . no
N6 C54 3.41(2) . . no
N6 N5 2.736(18) . . no
N7 O9 3.17(2) . . no
N7 C51 2.45(2) . . no
N7 O5 2.928(15) . . no
N7 N6 2.779(18) . . no
N7 N5 3.035(17) . . no
N7 C48 2.467(19) . . no
N7 N8 2.709(19) . . no
N7 O11 3.01(2) . . no
N8 O5 2.830(16) . . no
N8 N6 3.18(2) . . no
N8 C50 2.33(2) . . no
N8 O7 2.732(17) . . no
N8 C54 2.95(2) . . no
N8 N7 2.709(19) . . no
N5 H49B 2.8700 . . no
N9 H7N 2.6600 . . no
N9 H47B 2.7300 . 1_545 no
C10 C43 3.487(19) . . no
C14 C17 3.33(2) . . no
C16 O12 3.38(4) . 2_655 no
C16 O17 3.39(2) . 2_655 no
C16 O10 3.40(3) . 1_565 no
C17 C14 3.33(2) . . no
C17 O15 3.19(2) . . no
C17 O10 3.40(3) . 1_565 no
C19 O12A 3.30(4) . . no
C20 O18 3.20(2) . 2_655 no
C21 C26 3.55(3) . 1_545 no
C21 O17 3.35(2) . 2_655 no
C22 C26 3.47(3) . 1_545 no
C26 C22 3.47(3) . 1_565 no
C26 C21 3.55(3) . 1_565 no
C30 C41 3.47(3) . 2_686 no
C31 O13A 3.42(5) . 1_565 no
C32 O13A 3.28(4) . 1_565 no
C41 C30 3.47(3) . 2_616 no
C43 C10 3.487(19) . . no
C45 O15 3.380(19) . . no
C46 C49 3.44(2) . . no
C47 O9 3.40(2) . 1_565 no
C48 O19 3.21(3) . . no
C49 O11 3.32(2) . . no
C49 O9 3.29(2) . . no
C49 O20 3.25(3) . . no
C49 C46 3.44(2) . . no
C52 O14A 3.37(4) . 1_455 no
C2 H4A 2.8100 . . no
C2 H4B 2.7400 . . no
C3 H43 2.9700 . . no
C4 H2 2.5400 . . no
C10 H7B 3.0400 . 1_565 no
C10 H43 2.7800 . . no
C11 H43 2.7800 . . no
C11 H5B 2.9200 . 1_565 no
C12 H6B 3.0800 . 1_565 no
C12 H43 3.0000 . . no
C13 H4B 2.9700 . 1_565 no
C14 H17A 2.8700 . . no
C16 H18B 2.8000 . . no
C16 H14B 2.9800 . . no
C17 H14B 2.9100 . . no
C18 H16A 2.9500 . . no
C21 H26A 2.7200 . 1_545 no
C22 H2N 2.9700 . . no
C22 H26A 2.8800 . 1_545 no
C23 H29B 3.1000 . 1_545 no
C23 H25B 2.7500 . . no
C23 H25A 2.8000 . . no
C25 H23 2.5300 . . no
C26 H29B 3.0700 . . no
C29 H26B 2.7800 . . no
C29 H6A 3.1000 . 1_575 no
C31 H63 2.9300 . 1_655 no
C32 H63 2.8100 . 1_655 no
C33 H38A 3.0100 . 1_565 no
C34 H46B 2.8800 . 1_545 no
C34 H36B 2.8000 . . no
C34 H36A 2.7800 . . no
C35 H39A 3.0400 . 1_565 no
C36 H34 2.4700 . . no
C41 H30C 2.8500 . 2_616 no
C42 H39A 3.0800 . 1_565 no
C42 H13 2.7500 . 1_545 no
C43 H14A 3.0400 . 1_545 no
C43 H37B 2.9700 . 1_565 no
C45 H36A 2.9100 . 1_565 no
C46 H49B 2.9400 . . no
C47 H51A 3.0600 . 1_565 no
C48 H50A 2.7400 . . no
C50 H48B 2.9500 . . no
C52 H57A 3.0900 . 1_545 no
C53 H58B 2.9700 . 1_545 no
C54 H59B 2.9400 . 1_545 no
C54 H6N 3.0400 . . no
C55 H57A 2.8900 . . no
C55 H60A 3.0700 . 1_545 no
C55 H57B 2.7600 . . no
C56 H60A 2.9000 . 1_545 no
C57 H55 2.5700 . . no
C59 H38B 3.0700 . 1_575 no
C61 H41C 2.9900 . 1_585 no
C64 H58B 3.0700 . 1_545 no
H2 H4A 2.4100 . . no
H2 H23 2.3200 . 1_545 no
H2 H4B 2.2400 . . no
H2 C4 2.5400 . . no
H2N C22 2.9700 . . no
H2N O17 2.3000 . 2_655 no
H3N H15A 2.4800 . 1_545 no
H3N O15 2.2500 . . no
H4A H6A 2.4400 . . no
H4A H2 2.4100 . . no
H4A C2 2.8100 . . no
H4B H6B 2.5300 . . no
H4B H2 2.2400 . . no
H4B C13 2.9700 . 1_545 no
H4B C2 2.7400 . . no
H5A H7B 2.5900 . 2_656 no
H5A H9A 2.5500 . 1_565 no
H5A H7A 2.6000 . . no
H5B C11 2.9200 . 1_545 no
H5B H7B 2.6000 . . no
H5B H9A 2.5300 . 2_656 no
H6A H29A 2.4600 . 1_535 no
H6A H4A 2.4400 . . no
H6A C29 3.1000 . 1_535 no
H6B C12 3.0800 . 1_545 no
H6B H4B 2.5300 . . no
H6B H8B 2.5400 . . no
H6N O19 2.1100 . . no
H6N C54 3.0400 . . no
H7A H5A 2.6000 . . no
H7A H9B 2.5500 . . no
H7B H5B 2.6000 . . no
H7B H5A 2.5900 . 2_646 no
H7B H9A 2.4400 . . no
H7B C10 3.0400 . 1_545 no
H7N O9 2.5500 . . no
H7N H47B 2.3800 . 1_545 no
H7N O11 2.1800 . . no
H7N N9 2.6600 . . no
H8A H27B 2.5800 . 1_535 no
H8B H6B 2.5400 . . no
H9A H7B 2.4400 . . no
H9A H5B 2.5300 . 2_646 no
H9A H5A 2.5500 . 1_545 no
H9B H7A 2.5500 . . no
H9C H37A 2.5600 . 2_646 no
H11 O6 2.6600 . 1_565 no
H11 H13 2.2800 . . no
H13 H11 2.2800 . . no
H13 H14A 2.1800 . . no
H13 H42 2.5100 . 1_565 no
H13 C42 2.7500 . 1_565 no
H14A H13 2.1800 . . no
H14A C43 3.0400 . 1_565 no
H14B C16 2.9800 . . no
H14B C17 2.9100 . . no
H14B H17A 2.2200 . . no
H14B O10 2.7100 . 1_565 no
H14B O11 2.8900 . 1_565 no
H15A H16B 2.3000 . . no
H15A O15 2.6700 . 1_565 no
H15A H3N 2.4800 . 1_565 no
H15B O1 2.7800 . 1_565 no
H15B H19B 2.5200 . 1_565 no
H15B O3 2.8900 . . no
H16A H18B 2.3300 . . no
H16A C18 2.9500 . . no
H16A O12 2.6500 . 2_655 no
H16A O17 2.7700 . 2_655 no
H16A O12A 2.8400 . 2_655 no
H16B O10 2.6600 . 1_565 no
H16B H15A 2.3000 . . no
H17A C14 2.8700 . . no
H17A O15 2.7400 . . no
H17A H14B 2.2200 . . no
H17A O10 2.7500 . 1_565 no
H17B O13A 2.6900 . 2_655 no
H17B H18B 2.3900 . . no
H18A O18 2.8400 . . no
H18B C16 2.8000 . . no
H18B H17B 2.3900 . . no
H18B O18 2.9000 . 2_655 no
H18B H16A 2.3300 . . no
H19A O12A 2.3200 . . no
H19A H20 2.2500 . . no
H19A O12 2.7000 . . no
H19B O1 2.6700 . . no
H19B H15B 2.5200 . 1_545 no
H20 O18 2.8600 . 2_655 no
H20 H19A 2.2500 . . no
H20 H32 2.4200 . . no
H20 O14 2.6900 . . no
H20 O12A 2.6900 . . no
H23 H2 2.3200 . 1_565 no
H23 H25B 2.3000 . . no
H23 C25 2.5300 . . no
H23 H25A 2.3100 . . no
H25A H23 2.3100 . . no
H25A C23 2.8000 . . no
H25B Mn1 3.5200 . 1_565 no
H25B C23 2.7500 . . no
H25B H23 2.3000 . . no
H25B O1 2.7900 . 1_565 no
H26A C22 2.8800 . 1_565 no
H26A H28B 2.0800 . . no
H26A C21 2.7200 . 1_565 no
H26B C29 2.7800 . . no
H26B H29B 2.5100 . . no
H27A O4 2.9000 . . no
H27B H41A 2.2900 . 2_676 no
H27B H8A 2.5800 . 1_575 no
H28A H30B 2.2600 . . no
H28B H26A 2.0800 . . no
H29A H6A 2.4600 . 1_575 no
H29B C23 3.1000 . 1_565 no
H29B H26B 2.5100 . . no
H29B C26 3.0700 . . no
H30A H58A 2.4600 . 1_665 no
H30B H28A 2.2600 . . no
H30C C41 2.8500 . 2_686 no
H30C H41A 2.5900 . 2_686 no
H31 O13 2.8200 . 1_565 no
H32 H20 2.4200 . . no
H32 O13A 2.8700 . 1_565 no
H34 H36B 2.3200 . . no
H34 C36 2.4700 . . no
H34 H55 2.5800 . 1_545 no
H34 H36A 2.2600 . . no
H36A C34 2.7800 . . no
H36A C45 2.9100 . 1_545 no
H36A H34 2.2600 . . no
H36A H38A 2.4900 . . no
H36B C34 2.8000 . . no
H36B H38B 2.4900 . . no
H36B H40B 2.5600 . 1_565 no
H36B H34 2.3200 . . no
H37A H9C 2.5600 . 2_656 no
H37B C43 2.9700 . 1_545 no
H38A H36A 2.4900 . . no
H38A C33 3.0100 . 1_545 no
H38B H40A 2.5900 . . no
H38B H36B 2.4900 . . no
H38B C59 3.0700 . 1_535 no
H39A C42 3.0800 . 1_545 no
H39A H41B 2.5200 . . no
H39A C35 3.0400 . 1_545 no
H39B H41A 2.4700 . . no
H40A H38B 2.5900 . . no
H40A H62C 2.5900 . 1_525 no
H40A H62A 2.5700 . 2_526 no
H40B H36B 2.5600 . 1_545 no
H41A H39B 2.4700 . . no
H41A H30C 2.5900 . 2_616 no
H41B H39A 2.5200 . . no
H41C H62C 2.5500 . 1_525 no
H41C C61 2.9900 . 1_525 no
H42 H13 2.5100 . 1_545 no
H43 C10 2.7800 . . no
H43 C11 2.7800 . . no
H43 C12 3.0000 . . no
H43 C3 2.9700 . . no
H43 H45 2.3600 . . no
H45 H43 2.3600 . . no
H45 H46A 2.5400 . . no
H45 H46B 2.2600 . . no
H46A H49B 2.4900 . . no
H46A H45 2.5400 . . no
H46B C34 2.8800 . 1_565 no
H46B H45 2.2600 . . no
H47A O7 2.6900 . . no
H47A H51A 2.4700 . 1_565 no
H47B H48A 2.2400 . . no
H47B H7N 2.3800 . 1_565 no
H47B N9 2.7300 . 1_565 no
H47B O11 2.7400 . 1_565 no
H47B O9 2.4700 . 1_565 no
H48A H47B 2.2400 . . no
H48A O9 2.8700 . 1_565 no
H48B O19 2.6300 . . no
H48B H50A 2.2900 . . no
H48B C50 2.9500 . . no
H49A O9 2.8800 . . no
H49A H50A 2.5100 . . no
H49B O20 2.5500 . . no
H49B N5 2.8700 . . no
H49B O11 2.8600 . . no
H49B C46 2.9400 . . no
H49B H46A 2.4900 . . no
H50A C48 2.7400 . . no
H50A H49A 2.5100 . . no
H50A H48B 2.2900 . . no
H51A C47 3.0600 . 1_545 no
H51A H47A 2.4700 . 1_545 no
H51A O5 2.7200 . . no
H51B H52 2.2300 . . no
H52 O13 2.6500 . 1_455 no
H52 O14A 2.5800 . 1_455 no
H52 H64 2.4400 . . no
H52 H51B 2.2300 . . no
H55 H34 2.5800 . 1_565 no
H55 C57 2.5700 . . no
H55 H57A 2.4500 . . no
H55 H57B 2.3000 . . no
H57A H59B 2.6000 . . no
H57A C52 3.0900 . 1_565 no
H57A H55 2.4500 . . no
H57A C55 2.8900 . . no
H57B H55 2.3000 . . no
H57B H62B 2.4800 . 1_545 no
H57B C55 2.7600 . . no
H58B C64 3.0700 . 1_565 no
H58B H60A 2.5900 . . no
H58B C53 2.9700 . 1_565 no
H59A H61A 2.4600 . . no
H59B H57A 2.6000 . . no
H59B H61B 2.5400 . . no
H59B C54 2.9400 . 1_565 no
H60A C55 3.0700 . 1_565 no
H60A C56 2.9000 . 1_565 no
H60A H58B 2.5900 . . no
H60A H62B 2.5500 . . no
H60B H62A 2.4500 . . no
H61A H59A 2.4600 . . no
H61B H59B 2.5400 . . no
H62A H60B 2.4500 . . no
H62B H60A 2.5500 . . no
H62B H57B 2.4800 . 1_565 no
H62C H40A 2.5900 . 1_585 no
H62C H41C 2.5500 . 1_585 no
H64 O14A 2.8700 . 1_455 no
H64 H52 2.4400 . . no
H64 O14 2.8600 . 1_455 no
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
_geom_hbond_publ_flag
N2 H2N O17 0.9300 2.3000 3.133(17) 148.00 2_655 yes
N3 H3N O15 0.9300 2.2500 3.053(19) 144.00 . yes
N6 H6N O19 0.9300 2.1100 2.95(3) 149.00 . yes
N7 H7N O9 0.9300 2.5500 3.17(2) 124.00 . yes
N7 H7N O11 0.9300 2.1800 3.01(2) 148.00 . yes
C19 H19A O12A 0.9900 2.3200 3.30(4) 167.00 . yes
C47 H47B O9 0.9900 2.4700 3.40(2) 156.00 1_565 yes
C49 H49B O20 0.9900 2.5500 3.25(3) 128.00 . yes
C52 H52 O14A 0.9500 2.5800 3.37(4) 140.00 1_455 yes
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
O3 Mn1 O1 C1 65.6(12) . . . . no
N1 Mn1 O1 C1 -25.2(12) . . . . no
N3 Mn1 O1 C1 -122.4(12) . . . . no
N4 Mn1 O1 C1 156.1(12) . . . . no
O1 Mn1 O3 C22 131.0(11) . . . . no
N1 Mn1 O3 C22 -140.4(12) . . . . no
N2 Mn1 O3 C22 -59.7(12) . . . . no
N4 Mn1 O3 C22 37.1(12) . . . . no
O1 Mn1 N1 C13 22.0(11) . . . . no
O1 Mn1 N1 C14 -164.2(10) . . . . no
O3 Mn1 N1 C13 -83.3(12) . . . . no
O3 Mn1 N1 C14 90.6(10) . . . . no
N2 Mn1 N1 C13 -173.5(12) . . . . no
N2 Mn1 N1 C14 0.4(9) . . . . no
N3 Mn1 N1 C13 109.9(11) . . . . no
N3 Mn1 N1 C14 -76.3(10) . . . . no
O3 Mn1 N2 C15 -67.8(9) . . . . no
O3 Mn1 N2 C16 167.7(10) . . . . no
N1 Mn1 N2 C15 23.3(9) . . . . no
N1 Mn1 N2 C16 -101.2(11) . . . . no
N3 Mn1 N2 C15 122.7(10) . . . . no
N3 Mn1 N2 C16 -1.8(10) . . . . no
N4 Mn1 N2 C15 -157.4(10) . . . . no
N4 Mn1 N2 C16 78.1(11) . . . . no
O1 Mn1 N3 C17 145.3(11) . . . . no
O1 Mn1 N3 C18 -91.4(8) . . . . no
N1 Mn1 N3 C17 57.1(11) . . . . no
N1 Mn1 N3 C18 -179.6(8) . . . . no
N2 Mn1 N3 C17 -21.8(11) . . . . no
N2 Mn1 N3 C18 101.5(9) . . . . no
N4 Mn1 N3 C17 -120.6(12) . . . . no
N4 Mn1 N3 C18 2.8(9) . . . . no
O1 Mn1 N4 C19 57.7(10) . . . . no
O1 Mn1 N4 C20 -124.0(13) . . . . no
O3 Mn1 N4 C19 163.0(10) . . . . no
O3 Mn1 N4 C20 -18.7(14) . . . . no
N2 Mn1 N4 C19 -106.7(10) . . . . no
N2 Mn1 N4 C20 71.6(14) . . . . no
N3 Mn1 N4 C19 -29.8(9) . . . . no
N3 Mn1 N4 C20 148.4(14) . . . . no
N5 Mn2 N7 C50 -177.4(10) . . . . no
N6 Mn2 N7 C49 24.2(11) . . . . no
N6 Mn2 N7 C50 -98.0(11) . . . . no
N8 Mn2 N7 C49 124.2(12) . . . . no
O7 Mn2 O5 C33 -88.0(11) . . . . no
N5 Mn2 O5 C33 6.8(11) . . . . no
N7 Mn2 O5 C33 100.5(11) . . . . no
N8 Mn2 O5 C33 -177.9(11) . . . . no
O5 Mn2 O7 C54 -122.5(14) . . . . no
N5 Mn2 O7 C54 146.6(14) . . . . no
N6 Mn2 O7 C54 66.1(15) . . . . no
N8 Mn2 O7 C54 -31.8(15) . . . . no
O5 Mn2 N5 C45 -5.5(11) . . . . no
O5 Mn2 N5 C46 178.0(9) . . . . no
O7 Mn2 N5 C45 99.5(12) . . . . no
O7 Mn2 N5 C46 -76.9(10) . . . . no
N6 Mn2 N5 C45 -171.1(12) . . . . no
N6 Mn2 N5 C46 12.5(9) . . . . no
N7 Mn2 N5 C45 -94.1(12) . . . . no
N7 Mn2 N5 C46 89.5(10) . . . . no
O7 Mn2 N6 C47 63.8(10) . . . . no
O7 Mn2 N6 C48 -171.6(13) . . . . no
N5 Mn2 N6 C47 -31.0(10) . . . . no
N5 Mn2 N6 C48 93.7(13) . . . . no
N7 Mn2 N6 C47 -126.9(11) . . . . no
N7 Mn2 N6 C48 -2.3(13) . . . . no
N8 Mn2 N6 C47 153.4(10) . . . . no
N8 Mn2 N6 C48 -81.9(13) . . . . no
O5 Mn2 N7 C49 -144.8(11) . . . . no
O5 Mn2 N7 C50 93.0(10) . . . . no
N5 Mn2 N7 C49 -55.2(12) . . . . no
O7 Mn2 N8 C51 -168.4(9) . . . . no
O7 Mn2 N8 C52 19.9(13) . . . . no
N6 Mn2 N8 C51 101.5(9) . . . . no
N6 Mn2 N8 C52 -70.2(13) . . . . no
N8 Mn2 N7 C50 2.1(10) . . . . no
O5 Mn2 N8 C51 -63.4(9) . . . . no
O5 Mn2 N8 C52 124.9(13) . . . . no
N7 Mn2 N8 C51 25.1(9) . . . . no
N7 Mn2 N8 C52 -146.7(13) . . . . no
Mn1 O1 C1 C2 -162.8(9) . . . . no
Mn1 O1 C1 C12 16(2) . . . . no
C4 O2 C3 C10 -177.0(11) . . . . no
C4 O2 C3 C2 8.5(19) . . . . no
C3 O2 C4 C5 178.8(11) . . . . no
Mn1 O3 C22 C23 147.7(12) . . . . no
Mn1 O3 C22 C21 -34.3(18) . . . . no
C24 O4 C25 C26 -176.0(18) . . . . no
C25 O4 C24 C23 -4(3) . . . . no
C25 O4 C24 C31 174(2) . . . . no
Mn2 O5 C33 C34 172.7(10) . . . . no
Mn2 O5 C33 C44 -6.6(17) . . . . no
C36 O6 C35 C42 176.9(11) . . . . no
C36 O6 C35 C34 -4.4(19) . . . . no
C35 O6 C36 C37 -179.0(10) . . . . no
Mn2 O7 C54 C55 -151.7(12) . . . . no
Mn2 O7 C54 C53 29(2) . . . . no
C57 O8 C56 C55 -3(2) . . . . no
C56 O8 C57 C58 -173.5(13) . . . . no
C57 O8 C56 C63 179.8(14) . . . . no
N10 O12 O12A O14 4(4) . . . . no
O13A O12 N10 O14 -178(4) . . . . no
O12A O12 N10 O13A 172(5) . . . . no
O12A O12 N10 O14 -5(5) . . . . no
O13A O12 O12A O14 13(9) . . . . no
O13A O12 O12A N10 9(5) . . . . no
O12A O12 O13A N10 -10(6) . . . . no
N10 O12 O13A O13 4(3) . . . . no
O12A O12 O13A O13 -6(8) . . . . no
O13A O12 N10 O13 -6(5) . . . . no
O13A O12 N10 O12A -172(5) . . . . no
O12A O12 N10 O13 167(5) . . . . no
O12 O12A O14 N10 -5(5) . . . . no
O14 O12A N10 O12 -175(5) . . . . no
O14 O12A N10 O13A 177(4) . . . . no
O12 O12A O14 O14A 0(7) . . . . no
O12 O12A N10 O13A -8(5) . . . . no
O12 O12A N10 O14 175(5) . . . . no
N10 O12A O14 O14A 5(3) . . . . no
O12 O12A N10 O14A 169(5) . . . . no
O14 O12A N10 O14A -7(4) . . . . no
N10 O13 O14A O14 20(4) . . . . no
O13A O13 N10 O12 6(5) . . . . no
O13A O13 O14A N10 14(4) . . . . no
O13A O13 N10 O14A -166(4) . . . . no
O14A O13 N10 O12 171(5) . . . . no
O13A O13 N10 O14 178(4) . . . . no
O14A O13 O13A N10 -15(4) . . . . no
N10 O13 O13A O12 -4(3) . . . . no
O13A O13 O14A O14 34(7) . . . . no
O14A O13 O13A O12 -19(6) . . . . no
O14A O13 N10 O13A 166(4) . . . . no
O14A O13 N10 O14 -16(4) . . . . no
O12 O13A N10 O13 176(4) . . . . no
O13 O13A N10 O14A 13(3) . . . . no
O12 O13A N10 O14A -172(4) . . . . no
O12 O13A N10 O12A 5(3) . . . . no
O13 O13A N10 O12 -176(4) . . . . no
O13 O13A N10 O12A -171(4) . . . . no
O12A O14 N10 O12 4(3) . . . . no
O14A O14 N10 O12 -171(4) . . . . no
O12A O14 N10 O13 -171(4) . . . . no
O12A O14 N10 O14A 174(4) . . . . no
O12A O14 O14A N10 -5(3) . . . . no
N10 O14 O14A O13 -21(5) . . . . no
O14A O14 N10 O12A -174(4) . . . . no
O12A O14 O14A O13 -25(6) . . . . no
O14A O14 N10 O13 15(3) . . . . no
O13 O14A N10 O13A -15(4) . . . . no
O13 O14A N10 O14 161(4) . . . . no
O14 O14A N10 O12A 8(5) . . . . no
O13 O14A N10 O12A 169(5) . . . . no
O14 O14A N10 O13 -161(4) . . . . no
O14 O14A N10 O13A -177(4) . . . . no
C14 N1 C13 C12 175.4(13) . . . . no
Mn1 N1 C13 C12 -11(2) . . . . no
Mn1 N1 C14 C15 -25.2(14) . . . . no
C13 N1 C14 C15 149.1(13) . . . . no
Mn1 N2 C15 C14 -42.3(13) . . . . no
C16 N2 C15 C14 76.6(15) . . . . no
Mn1 N2 C16 C17 23.8(17) . . . . no
C15 N2 C16 C17 -91.8(16) . . . . no
Mn1 N3 C17 C16 41.3(15) . . . . no
C18 N3 C17 C16 -80.9(16) . . . . no
C17 N3 C18 C19 149.0(14) . . . . no
Mn1 N3 C18 C19 24.3(13) . . . . no
Mn1 N4 C20 C21 -2(2) . . . . no
C19 N4 C20 C21 175.8(14) . . . . no
C20 N4 C19 C18 -125.7(16) . . . . no
Mn1 N4 C19 C18 52.7(14) . . . . no
C45 N5 C46 C47 -168.2(11) . . . . no
C46 N5 C45 C44 -178.3(14) . . . . no
Mn2 N5 C46 C47 8.7(13) . . . . no
Mn2 N5 C45 C44 5(2) . . . . no
Mn2 N6 C48 C49 -20(2) . . . . no
C48 N6 C47 C46 -75.3(17) . . . . no
Mn2 N6 C47 C46 46.9(13) . . . . no
C47 N6 C48 C49 96.3(17) . . . . no
C50 N7 C49 C48 73.6(17) . . . . no
Mn2 N7 C49 C48 -43.1(16) . . . . no
C49 N7 C50 C51 -148.8(15) . . . . no
Mn2 N7 C50 C51 -29.7(17) . . . . no
C52 N8 C51 C50 123.6(17) . . . . no
Mn2 N8 C51 C50 -48.1(14) . . . . no
C51 N8 C52 C53 -176.9(16) . . . . no
Mn2 N8 C52 C53 -6(3) . . . . no
O1 C1 C2 C3 174.6(13) . . . . no
O1 C1 C12 C13 5(2) . . . . no
C12 C1 C2 C3 -4(2) . . . . no
O1 C1 C12 C11 -178.4(14) . . . . no
C2 C1 C12 C13 -176.0(12) . . . . no
C2 C1 C12 C11 1(2) . . . . no
C1 C2 C3 O2 179.4(12) . . . . no
C1 C2 C3 C10 5(2) . . . . no
C2 C3 C10 C11 -2(2) . . . . no
O2 C3 C10 C11 -176.9(12) . . . . no
O2 C4 C5 C6 -177.4(11) . . . . no
C4 C5 C6 C7 177.1(12) . . . . no
C5 C6 C7 C8 176.9(13) . . . . no
C6 C7 C8 C9 -174.2(12) . . . . no
C3 C10 C11 C12 -2(2) . . . . no
C10 C11 C12 C13 179.2(13) . . . . no
C10 C11 C12 C1 3(2) . . . . no
C1 C12 C13 N1 -8(2) . . . . no
C11 C12 C13 N1 175.0(14) . . . . no
N1 C14 C15 N2 47.0(16) . . . . no
N2 C16 C17 N3 -43.5(19) . . . . no
N3 C18 C19 N4 -47.7(16) . . . . no
N4 C20 C21 C22 16(3) . . . . no
N4 C20 C21 C32 -165.7(17) . . . . no
C20 C21 C22 O3 3(2) . . . . no
C20 C21 C22 C23 -179.0(16) . . . . no
C20 C21 C32 C31 -178.4(19) . . . . no
C32 C21 C22 C23 2(2) . . . . no
C22 C21 C32 C31 0(3) . . . . no
C32 C21 C22 O3 -175.5(15) . . . . no
O3 C22 C23 C24 174.3(17) . . . . no
C21 C22 C23 C24 -4(3) . . . . no
C22 C23 C24 C31 2(3) . . . . no
C22 C23 C24 O4 -179.3(17) . . . . no
O4 C24 C31 C32 -178(2) . . . . no
C23 C24 C31 C32 0(4) . . . . no
O4 C25 C26 C27 -71(2) . . . . no
C25 C26 C27 C28 176.8(19) . . . . no
C26 C27 C28 C29 73(2) . . . . no
C27 C28 C29 C30 156(2) . . . . no
C24 C31 C32 C21 -2(3) . . . . no
C44 C33 C34 C35 2(2) . . . . no
O5 C33 C34 C35 -177.2(13) . . . . no
O5 C33 C44 C43 177.5(11) . . . . no
O5 C33 C44 C45 3.3(19) . . . . no
C34 C33 C44 C43 -1.9(18) . . . . no
C34 C33 C44 C45 -176.0(13) . . . . no
C33 C34 C35 O6 -179.1(12) . . . . no
C33 C34 C35 C42 -1(2) . . . . no
O6 C35 C42 C43 177.5(11) . . . . no
C34 C35 C42 C43 -1(2) . . . . no
O6 C36 C37 C38 -179.4(10) . . . . no
C36 C37 C38 C39 -179.2(11) . . . . no
C37 C38 C39 C40 -179.7(11) . . . . no
C38 C39 C40 C41 -177.6(12) . . . . no
C35 C42 C43 C44 1(2) . . . . no
C42 C43 C44 C45 174.4(13) . . . . no
C42 C43 C44 C33 0.2(19) . . . . no
C33 C44 C45 N5 -3(2) . . . . no
C43 C44 C45 N5 -176.6(14) . . . . no
N5 C46 C47 N6 -39.1(15) . . . . no
N6 C48 C49 N7 43(2) . . . . no
N7 C50 C51 N8 50.6(19) . . . . no
N8 C52 C53 C64 173.8(17) . . . . no
N8 C52 C53 C54 -7(3) . . . . no
C54 C53 C64 C63 5(2) . . . . no
C64 C53 C54 O7 175.0(15) . . . . no
C52 C53 C54 O7 -5(2) . . . . no
C52 C53 C54 C55 175.8(16) . . . . no
C64 C53 C54 C55 -5(2) . . . . no
C52 C53 C64 C63 -175.3(17) . . . . no
O7 C54 C55 C56 -177.0(15) . . . . no
C53 C54 C55 C56 3(3) . . . . no
C54 C55 C56 C63 -1(3) . . . . no
C54 C55 C56 O8 -178.1(16) . . . . no
C55 C56 C63 C64 1(3) . . . . no
O8 C56 C63 C64 178.7(15) . . . . no
O8 C57 C58 C59 -179.7(12) . . . . no
C57 C58 C59 C60 176.0(12) . . . . no
C58 C59 C60 C61 -179.6(13) . . . . no
C59 C60 C61 C62 -174.4(14) . . . . no
C56 C63 C64 C53 -3(3) . . . . no
