#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014856.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_7014856
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         'C34 H52 Mn N5 O7, 0.75(C3 H6 O)'
_chemical_formula_sum            'C36.25 H56.5 Mn N5 O7.75'
_chemical_formula_weight         741.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.997(3)
_cell_length_b                   14.451(4)
_cell_length_c                   33.798(7)
_cell_measurement_reflns_used    2478
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      1.84
_cell_volume                     7813(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1389
_diffrn_reflns_av_sigmaI/netI    0.2582
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38140
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON; Spek, 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.621
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10212
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.634
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3074
_reflns_number_total             10212
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01222J.TXT
_cod_data_source_block           complex4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'C36.25 H56.50 Mn N5 O7.75'
_cod_database_code               7014856
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,y,1/2+z
4 1/2+x,-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 0.41159(8) 0.93782(11) 0.29852(4) 1.000 0.0574(5) . .
O1 O Uani 0.3505(4) 1.0384(4) 0.31990(16) 1.000 0.067(3) . .
O2 O Uani 0.2784(5) 1.1917(7) 0.4406(2) 1.000 0.124(4) . .
O3 O Uani 0.4733(4) 0.8413(5) 0.27753(17) 1.000 0.060(3) . .
O4 O Uani 0.5478(5) 0.5305(5) 0.2824(2) 1.000 0.102(3) . .
N1 N Uani 0.3210(5) 0.8513(5) 0.3189(2) 1.000 0.053(3) . .
N2 N Uani 0.3382(4) 0.9353(6) 0.24089(17) 1.000 0.054(3) . .
N3 N Uani 0.4835(5) 1.0408(6) 0.2647(2) 1.000 0.0623(19) . .
N4 N Uani 0.5101(5) 0.9511(7) 0.3418(2) 1.000 0.0623(19) . .
C1 C Uani 0.3124(6) 1.0380(9) 0.3570(3) 1.000 0.0663(19) . .
C2 C Uani 0.3150(6) 1.1188(8) 0.3787(3) 1.000 0.0663(19) . .
C3 C Uani 0.2778(6) 1.1163(8) 0.4178(3) 1.000 0.0663(19) . .
C4 C Uani 0.3219(11) 1.2680(11) 0.4299(4) 1.000 0.176(4) . .
C5 C Uani 0.3170(10) 1.3386(10) 0.4640(4) 1.000 0.176(4) . .
C6 C Uani 0.3775(10) 1.3094(10) 0.4970(3) 1.000 0.176(4) . .
C7 C Uani 0.3675(10) 1.3913(10) 0.5292(4) 1.000 0.176(4) . .
C8 C Uani 0.4070(10) 1.3708(9) 0.5640(4) 1.000 0.176(4) . .
C9 C Uani 0.3921(9) 1.4572(9) 0.5914(3) 1.000 0.176(4) . .
C10 C Uani 0.2427(5) 1.0376(7) 0.4311(3) 1.000 0.0663(19) . .
C11 C Uani 0.2414(6) 0.9577(8) 0.4092(2) 1.000 0.0663(19) . .
C12 C Uani 0.2814(6) 0.9517(9) 0.3711(3) 1.000 0.0663(19) . .
C13 C Uani 0.2765(6) 0.8668(7) 0.3496(3) 1.000 0.067(5) . .
C14 C Uani 0.2980(6) 0.7654(7) 0.2959(3) 1.000 0.078(4) . .
C15 C Uani 0.2568(6) 0.7913(7) 0.2559(3) 1.000 0.075(5) . .
C16 C Uani 0.3159(7) 0.8439(7) 0.2268(3) 1.000 0.088(6) . .
C17 C Uani 0.3943(6) 0.9803(7) 0.2126(3) 1.000 0.077(5) . .
C18 C Uani 0.4311(6) 1.0705(7) 0.2298(2) 1.000 0.065(4) . .
C19 C Uani 0.5078(6) 1.1268(6) 0.2864(2) 1.000 0.0623(19) . .
C20 C Uani 0.5704(6) 1.1043(7) 0.3206(2) 1.000 0.0623(19) . .
C21 C Uani 0.5340(6) 1.0453(6) 0.3545(2) 1.000 0.055(4) . .
C22 C Uani 0.5569(6) 0.8828(10) 0.3498(3) 1.000 0.080(5) . .
C23 C Uani 0.5545(7) 0.7896(9) 0.3352(4) 1.000 0.066(5) . .
C24 C Uani 0.5083(7) 0.7758(7) 0.2989(4) 1.000 0.060(4) . .
C25 C Uani 0.5082(7) 0.6885(10) 0.2822(3) 1.000 0.087(5) . .
C26 C Uani 0.5545(7) 0.6153(9) 0.3006(4) 1.000 0.087(5) . .
C27 C Uani 0.5919(8) 0.4549(9) 0.2993(4) 1.000 0.139(3) . .
C28 C Uani 0.5731(8) 0.3734(9) 0.2709(3) 1.000 0.139(3) . .
C29 C Uani 0.5925(9) 0.3918(8) 0.2288(3) 1.000 0.139(3) . .
C30 C Uani 0.5705(9) 0.3110(9) 0.2013(3) 1.000 0.139(3) . .
C31 C Uani 0.5967(8) 0.3477(9) 0.1598(3) 1.000 0.139(3) . .
C32 C Uani 0.5788(8) 0.2818(8) 0.1290(3) 1.000 0.139(3) . .
C33 C Uani 0.5956(7) 0.6328(9) 0.3374(3) 1.000 0.086(6) . .
C34 C Uani 0.5935(7) 0.7196(9) 0.3528(3) 1.000 0.082(5) . .
Mn2 Mn Uani 0.82706(9) 0.06076(13) 0.05908(4) 1.000 0.0723(7) . .
O5 O Uani 0.8468(4) -0.0314(4) 0.02001(17) 1.000 0.066(3) . .
O6 O Uani 1.0236(4) -0.2314(6) -0.04540(18) 1.000 0.081(3) . .
O7 O Uani 0.8121(4) 0.1524(4) 0.09749(18) 1.000 0.073(3) . .
O8 O Uani 0.9175(7) 0.4127(6) 0.1694(3) 1.000 0.156(5) . .
N5 N Uani 0.8815(6) 0.1529(7) 0.0193(3) 1.000 0.071(4) . .
N6 N Uani 0.7071(5) 0.1097(7) 0.0313(2) 1.000 0.069(4) . .
N7 N Uani 0.7388(6) -0.0404(6) 0.0851(2) 1.000 0.067(4) . .
N8 N Uani 0.9119(6) 0.0000(7) 0.0958(2) 1.000 0.069(4) . .
C35 C Uani 0.9154(7) -0.0389(11) -0.0023(3) 1.000 0.070(6) . .
C36 C Uani 0.9375(6) -0.1265(9) -0.0119(3) 1.000 0.066(5) . .
C37 C Uani 1.0080(9) -0.1416(10) -0.0365(3) 1.000 0.075(6) . .
C38 C Uani 1.0864(7) -0.2494(8) -0.0768(3) 1.000 0.090(5) . .
C39 C Uani 1.0872(7) -0.3523(8) -0.0831(2) 1.000 0.089(5) . .
C40 C Uani 1.1308(7) -0.3873(11) -0.1208(3) 1.000 0.129(7) . .
C41 C Uani 1.1225(9) -0.4891(8) -0.1299(4) 1.000 0.123(7) . .
C42 C Uani 1.1560(10) -0.5101(10) -0.1686(5) 1.000 0.159(8) . .
C43 C Uani 1.1516(11) -0.6100(12) -0.1758(4) 1.000 0.208(10) . .
C44 C Uani 1.0508(6) -0.0640(12) -0.0500(3) 1.000 0.075(5) . .
C45 C Uani 1.0280(7) 0.0227(10) -0.0405(3) 1.000 0.073(6) . .
C46 C Uani 0.9600(8) 0.0427(10) -0.0156(3) 1.000 0.064(5) . .
C47 C Uani 0.9363(8) 0.1304(10) -0.0079(3) 1.000 0.081(6) . .
C48 C Uani 0.8516(7) 0.2529(9) 0.0183(3) 1.000 0.087(6) . .
C49 C Uani 0.7611(7) 0.2609(7) 0.0033(3) 1.000 0.090(5) . .
C50 C Uani 0.6987(7) 0.2106(9) 0.0299(3) 1.000 0.083(5) . .
C51 C Uani 0.6387(6) 0.0639(10) 0.0554(4) 1.000 0.094(5) . .
C52 C Uani 0.6588(7) -0.0346(8) 0.0625(3) 1.000 0.081(5) . .
C53 C Uani 0.7695(7) -0.1367(9) 0.0885(3) 1.000 0.079(5) . .
C54 C Uani 0.8462(7) -0.1485(8) 0.1153(3) 1.000 0.089(5) . .
C55 C Uani 0.9260(6) -0.1003(8) 0.0987(3) 1.000 0.071(5) . .
C56 C Uani 0.9634(6) 0.0509(9) 0.1171(3) 1.000 0.075(5) . .
C57 C Uani 0.9473(9) 0.1489(10) 0.1246(3) 1.000 0.093(3) . .
C58 C Uani 0.8736(10) 0.1936(10) 0.1172(3) 1.000 0.093(3) . .
C59 C Uani 0.8586(8) 0.2846(7) 0.1314(3) 1.000 0.093(3) . .
C60 C Uani 0.9287(8) 0.3285(9) 0.1545(3) 1.000 0.093(3) . .
C61 C Uani 1.0013(8) 0.2799(8) 0.1603(3) 1.000 0.093(3) . .
C62 C Uani 1.0136(8) 0.1939(8) 0.1484(3) 1.000 0.093(3) . .
C63 C Uani 0.8433(10) 0.4558(10) 0.1661(5) 1.000 0.156(5) . .
C64 C Uani 0.8509(9) 0.5466(11) 0.1904(4) 1.000 0.186(5) . .
C65 C Uani 0.7753(10) 0.5976(11) 0.1909(5) 1.000 0.186(5) . .
C66 C Uani 0.7876(9) 0.6947(11) 0.2141(5) 1.000 0.186(5) . .
C67 C Uani 0.7011(9) 0.7230(11) 0.2252(5) 1.000 0.186(5) . .
C68 C Uani 0.7138(9) 0.8093(10) 0.2553(4) 1.000 0.186(5) . .
O12A O Uani 0.6092(8) 1.3146(8) 0.3660(3) 0.700 0.130(4) . .
O13A O Uani 0.6482(7) 1.2426(9) 0.4185(3) 0.700 0.130(4) . .
O14A O Uani 0.5251(7) 1.2790(9) 0.4151(3) 0.700 0.130(4) . .
N11 N Uani 0.5934(7) 1.2756(7) 0.3957(3) 1.000 0.130(4) . .
O12B O Uani 0.6570(10) 1.2956(17) 0.3742(7) 0.300 0.130(4) . .
O13B O Uani 0.5885(14) 1.2078(14) 0.4133(7) 0.300 0.130(4) . .
O14B O Uani 0.5269(12) 1.3105(18) 0.3830(6) 0.300 0.130(4) . .
O9 O Uani 0.7101(5) -0.0233(7) 0.1728(2) 1.000 0.133(5) . .
O10 O Uani 0.6027(5) 0.0541(8) 0.1668(3) 1.000 0.150(5) . .
O11 O Uani 0.6469(4) 0.0299(6) 0.2234(2) 1.000 0.109(4) . .
N9 N Uani 0.6552(7) 0.0185(8) 0.1884(3) 1.000 0.082(5) . .
H2 H Uiso 0.34000 1.17340 0.36850 1.000 0.0800 calc R
H2N H Uiso 0.29000 0.97070 0.24370 1.000 0.0650 calc R
H3N H Uiso 0.53180 1.01260 0.25520 1.000 0.0750 calc R
H4A H Uiso 0.29780 1.29500 0.40550 1.000 0.2110 calc R
H4B H Uiso 0.38090 1.25160 0.42470 1.000 0.2110 calc R
H5A H Uiso 0.33200 1.40090 0.45420 1.000 0.2110 calc R
H5B H Uiso 0.25920 1.34110 0.47450 1.000 0.2110 calc R
H6A H Uiso 0.43560 1.30570 0.48700 1.000 0.2110 calc R
H6B H Uiso 0.36140 1.24880 0.50830 1.000 0.2110 calc R
H7A H Uiso 0.39110 1.44920 0.51820 1.000 0.2110 calc R
H7B H Uiso 0.30740 1.40190 0.53440 1.000 0.2110 calc R
H8A H Uiso 0.46750 1.36090 0.55950 1.000 0.2110 calc R
H8B H Uiso 0.38300 1.31440 0.57600 1.000 0.2110 calc R
H9A H Uiso 0.43740 1.50200 0.58760 1.000 0.2630 calc R
H9B H Uiso 0.39110 1.43730 0.61920 1.000 0.2630 calc R
H9C H Uiso 0.33860 1.48620 0.58470 1.000 0.2630 calc R
H10 H Uiso 0.21800 1.03740 0.45670 1.000 0.0800 calc R
H11 H Uiso 0.21320 0.90490 0.41940 1.000 0.0800 calc R
H13 H Uiso 0.23890 0.82030 0.35840 1.000 0.0800 calc R
H14A H Uiso 0.25880 0.72730 0.31160 1.000 0.0930 calc R
H14B H Uiso 0.34890 0.72810 0.29090 1.000 0.0930 calc R
H15A H Uiso 0.20720 0.83040 0.26120 1.000 0.0890 calc R
H15B H Uiso 0.23710 0.73390 0.24280 1.000 0.0890 calc R
H16A H Uiso 0.36750 0.80720 0.22290 1.000 0.1060 calc R
H16B H Uiso 0.28780 0.84980 0.20080 1.000 0.1060 calc R
H17A H Uiso 0.36310 0.99460 0.18810 1.000 0.0920 calc R
H17B H Uiso 0.44030 0.93750 0.20580 1.000 0.0920 calc R
H18A H Uiso 0.46600 1.10240 0.20980 1.000 0.0780 calc R
H18B H Uiso 0.38600 1.11280 0.23830 1.000 0.0780 calc R
H19A H Uiso 0.45720 1.15640 0.29750 1.000 0.0750 calc R
H19B H Uiso 0.53410 1.17090 0.26770 1.000 0.0750 calc R
H20A H Uiso 0.61910 1.07140 0.30930 1.000 0.0750 calc R
H20B H Uiso 0.59090 1.16340 0.33190 1.000 0.0750 calc R
H21A H Uiso 0.57600 1.04060 0.37600 1.000 0.0670 calc R
H21B H Uiso 0.48420 1.07690 0.36540 1.000 0.0670 calc R
H22 H Uiso 0.60010 0.89520 0.36830 1.000 0.0960 calc R
H25 H Uiso 0.47750 0.67700 0.25860 1.000 0.1040 calc R
H27A H Uiso 0.57160 0.44150 0.32630 1.000 0.1660 calc R
H27B H Uiso 0.65260 0.46790 0.30040 1.000 0.1660 calc R
H28A H Uiso 0.60570 0.31890 0.27970 1.000 0.1660 calc R
H28B H Uiso 0.51310 0.35740 0.27320 1.000 0.1660 calc R
H29A H Uiso 0.65300 0.40540 0.22630 1.000 0.1660 calc R
H29B H Uiso 0.56140 0.44750 0.22020 1.000 0.1660 calc R
H30A H Uiso 0.50990 0.29710 0.20230 1.000 0.1660 calc R
H30B H Uiso 0.60220 0.25460 0.20850 1.000 0.1660 calc R
H31A H Uiso 0.56660 0.40610 0.15430 1.000 0.1660 calc R
H31B H Uiso 0.65740 0.36140 0.15990 1.000 0.1660 calc R
H32A H Uiso 0.54460 0.23150 0.13980 1.000 0.2080 calc R
H32B H Uiso 0.63130 0.25640 0.11870 1.000 0.2080 calc R
H32C H Uiso 0.54830 0.31260 0.10760 1.000 0.2080 calc R
H33 H Uiso 0.62400 0.58440 0.35080 1.000 0.1030 calc R
H34 H Uiso 0.62110 0.73080 0.37730 1.000 0.0990 calc R
H6N H Uiso 0.70460 0.08690 0.00550 1.000 0.0830 calc R
H7N H Uiso 0.72730 -0.02020 0.11060 1.000 0.0800 calc R
H36 H Uiso 0.90600 -0.17740 -0.00220 1.000 0.0780 calc R
H38A H Uiso 1.14230 -0.22750 -0.06840 1.000 0.1080 calc R
H38B H Uiso 1.07070 -0.21710 -0.10160 1.000 0.1080 calc R
H39A H Uiso 1.02860 -0.37430 -0.08350 1.000 0.1060 calc R
H39B H Uiso 1.11480 -0.38130 -0.06000 1.000 0.1060 calc R
H40A H Uiso 1.10830 -0.35210 -0.14360 1.000 0.1550 calc R
H40B H Uiso 1.19110 -0.37240 -0.11880 1.000 0.1550 calc R
H41A H Uiso 1.15290 -0.52540 -0.10960 1.000 0.1470 calc R
H41B H Uiso 1.06290 -0.50710 -0.12880 1.000 0.1470 calc R
H42A H Uiso 1.21480 -0.48910 -0.17020 1.000 0.1910 calc R
H42B H Uiso 1.12350 -0.47690 -0.18910 1.000 0.1910 calc R
H43A H Uiso 1.19210 -0.64180 -0.15880 1.000 0.3140 calc R
H43B H Uiso 1.16470 -0.62270 -0.20360 1.000 0.3140 calc R
H43C H Uiso 1.09520 -0.63230 -0.16980 1.000 0.3140 calc R
H44 H Uiso 1.09800 -0.07270 -0.06660 1.000 0.0910 calc R
H45 H Uiso 1.05930 0.07270 -0.05120 1.000 0.0870 calc R
H47 H Uiso 0.96080 0.17880 -0.02300 1.000 0.0970 calc R
H48A H Uiso 0.88880 0.28940 0.00090 1.000 0.1040 calc R
H48B H Uiso 0.85510 0.27930 0.04530 1.000 0.1040 calc R
H49A H Uiso 0.74560 0.32710 0.00170 1.000 0.1080 calc R
H49B H Uiso 0.75790 0.23490 -0.02380 1.000 0.1080 calc R
H50A H Uiso 0.70460 0.23490 0.05710 1.000 0.1000 calc R
H50B H Uiso 0.64150 0.22570 0.02070 1.000 0.1000 calc R
H51A H Uiso 0.63280 0.09620 0.08110 1.000 0.1130 calc R
H51B H Uiso 0.58490 0.06860 0.04120 1.000 0.1130 calc R
H52A H Uiso 0.66450 -0.06740 0.03690 1.000 0.0970 calc R
H52B H Uiso 0.61330 -0.06420 0.07770 1.000 0.0970 calc R
H53A H Uiso 0.78360 -0.15970 0.06170 1.000 0.0940 calc R
H53B H Uiso 0.72360 -0.17580 0.09890 1.000 0.0940 calc R
H54A H Uiso 0.85770 -0.21530 0.11870 1.000 0.1070 calc R
H54B H Uiso 0.83340 -0.12250 0.14170 1.000 0.1070 calc R
H55A H Uiso 0.97400 -0.11270 0.11640 1.000 0.0850 calc R
H55B H Uiso 0.93940 -0.12560 0.07220 1.000 0.0850 calc R
H56 H Uiso 1.01240 0.02330 0.12770 1.000 0.0900 calc R
H59 H Uiso 0.80740 0.31590 0.12670 1.000 0.1120 calc R
H61 H Uiso 1.04570 0.31010 0.17380 1.000 0.1120 calc R
H62 H Uiso 1.06360 0.16190 0.15490 1.000 0.1120 calc R
H63A H Uiso 0.79790 0.41640 0.17670 1.000 0.1870 calc R
H63B H Uiso 0.83100 0.46990 0.13800 1.000 0.1870 calc R
H64A H Uiso 0.86680 0.53110 0.21800 1.000 0.2240 calc R
H64B H Uiso 0.89580 0.58540 0.17900 1.000 0.2240 calc R
H65A H Uiso 0.73110 0.56080 0.20400 1.000 0.2240 calc R
H65B H Uiso 0.75720 0.61000 0.16340 1.000 0.2240 calc R
H66A H Uiso 0.82280 0.68630 0.23790 1.000 0.2240 calc R
H66B H Uiso 0.81390 0.74160 0.19670 1.000 0.2240 calc R
H67A H Uiso 0.67130 0.67150 0.23840 1.000 0.2240 calc R
H67B H Uiso 0.66900 0.74230 0.20160 1.000 0.2240 calc R
H68A H Uiso 0.72750 0.78580 0.28180 1.000 0.2800 calc R
H68B H Uiso 0.66210 0.84550 0.25660 1.000 0.2800 calc R
H68C H Uiso 0.75950 0.84860 0.24580 1.000 0.2800 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 178.7(3) . . . yes
O1 Mn1 N1 88.6(3) . . . yes
O1 Mn1 N2 94.2(3) . . . yes
O1 Mn1 N3 87.1(3) . . . yes
O1 Mn1 N4 92.9(3) . . . yes
O3 Mn1 N1 92.7(3) . . . yes
O3 Mn1 N2 86.3(3) . . . yes
O3 Mn1 N3 91.8(3) . . . yes
O3 Mn1 N4 86.4(3) . . . yes
N1 Mn1 N2 85.0(3) . . . yes
N1 Mn1 N3 164.5(3) . . . yes
N1 Mn1 N4 110.2(3) . . . yes
N2 Mn1 N3 80.6(3) . . . yes
N2 Mn1 N4 163.4(3) . . . yes
N3 Mn1 N4 84.9(3) . . . yes
O7 Mn2 N6 87.6(3) . . . yes
O7 Mn2 N7 96.3(3) . . . yes
O7 Mn2 N8 88.1(3) . . . yes
N5 Mn2 N6 83.5(3) . . . yes
N5 Mn2 N7 160.9(3) . . . yes
N5 Mn2 N8 113.0(4) . . . yes
N6 Mn2 N7 80.2(3) . . . yes
N6 Mn2 N8 163.2(3) . . . yes
N7 Mn2 N8 84.2(4) . . . yes
O7 Mn2 N5 92.8(3) . . . yes
O5 Mn2 N6 94.1(3) . . . yes
O5 Mn2 O7 177.8(3) . . . yes
O5 Mn2 N5 86.0(3) . . . yes
O5 Mn2 N7 85.4(3) . . . yes
O5 Mn2 N8 90.6(3) . . . yes
Mn1 O1 C1 124.4(6) . . . yes
C3 O2 C4 121.0(9) . . . yes
Mn1 O3 C24 124.0(7) . . . yes
C26 O4 C27 117.8(9) . . . yes
Mn2 O5 C35 125.8(7) . . . yes
C37 O6 C38 116.8(9) . . . yes
Mn2 O7 C58 124.8(7) . . . yes
C60 O8 C63 120.8(12) . . . yes
Mn1 N1 C14 120.3(6) . . . yes
Mn1 N1 C13 124.3(6) . . . yes
C13 N1 C14 115.2(8) . . . yes
Mn1 N2 C17 103.6(5) . . . yes
Mn1 N2 C16 115.0(6) . . . yes
C16 N2 C17 110.0(7) . . . yes
Mn1 N3 C19 116.3(5) . . . yes
C18 N3 C19 107.0(7) . . . yes
Mn1 N3 C18 107.9(6) . . . yes
C21 N4 C22 120.2(9) . . . yes
Mn1 N4 C22 120.4(8) . . . yes
Mn1 N4 C21 117.9(6) . . . yes
Mn1 N2 H2N 109.00 . . . no
C16 N2 H2N 109.00 . . . no
C17 N2 H2N 109.00 . . . no
C18 N3 H3N 108.00 . . . no
Mn1 N3 H3N 108.00 . . . no
C19 N3 H3N 109.00 . . . no
C47 N5 C48 115.5(10) . . . yes
Mn2 N5 C48 119.3(7) . . . yes
Mn2 N5 C47 125.0(9) . . . yes
Mn2 N6 C51 104.7(6) . . . yes
C50 N6 C51 112.7(9) . . . yes
Mn2 N6 C50 113.9(6) . . . yes
Mn2 N7 C53 116.1(7) . . . yes
C52 N7 C53 112.2(8) . . . yes
Mn2 N7 C52 107.8(6) . . . yes
Mn2 N8 C56 120.6(8) . . . yes
C55 N8 C56 114.7(9) . . . yes
Mn2 N8 C55 124.6(7) . . . yes
Mn2 N6 H6N 108.00 . . . no
C50 N6 H6N 109.00 . . . no
C51 N6 H6N 108.00 . . . no
C53 N7 H7N 107.00 . . . no
Mn2 N7 H7N 107.00 . . . no
C52 N7 H7N 107.00 . . . no
O12B N11 O13B 122.6(18) . . . yes
O13A N11 O14A 107.2(10) . . . yes
O12A N11 O13A 123.5(12) . . . yes
O12A N11 O14A 127.1(12) . . . yes
O12B N11 O14B 112.9(16) . . . yes
O13B N11 O14B 117.6(18) . . . yes
O10 N9 O11 116.9(11) . . . yes
O9 N9 O11 126.0(10) . . . yes
O9 N9 O10 117.1(10) . . . yes
O1 C1 C12 117.2(10) . . . yes
C2 C1 C12 125.0(10) . . . no
O1 C1 C2 117.5(10) . . . yes
C1 C2 C3 116.8(10) . . . no
O2 C3 C2 120.2(10) . . . yes
C2 C3 C10 119.8(10) . . . no
O2 C3 C10 120.0(9) . . . yes
O2 C4 C5 108.3(11) . . . yes
C4 C5 C6 109.2(12) . . . no
C5 C6 C7 103.0(11) . . . no
C6 C7 C8 112.0(12) . . . no
C7 C8 C9 105.3(11) . . . no
C3 C10 C11 122.5(9) . . . no
C10 C11 C12 121.8(10) . . . no
C11 C12 C13 118.8(10) . . . no
C1 C12 C13 127.0(9) . . . no
C1 C12 C11 113.7(10) . . . no
N1 C13 C12 122.2(9) . . . yes
N1 C14 C15 110.7(8) . . . yes
C14 C15 C16 114.2(8) . . . no
N2 C16 C15 112.7(8) . . . yes
N2 C17 C18 111.3(8) . . . yes
N3 C18 C17 105.4(8) . . . yes
N3 C19 C20 110.9(7) . . . yes
C19 C20 C21 115.0(8) . . . no
N4 C21 C20 113.0(6) . . . yes
N4 C22 C23 129.9(10) . . . yes
C24 C23 C34 121.0(11) . . . no
C22 C23 C34 123.2(11) . . . no
C22 C23 C24 115.8(10) . . . no
O3 C24 C23 125.7(10) . . . yes
C23 C24 C25 118.2(10) . . . no
O3 C24 C25 115.6(11) . . . yes
C24 C25 C26 119.7(10) . . . no
O4 C26 C25 115.0(11) . . . yes
C25 C26 C33 119.0(11) . . . no
O4 C26 C33 125.6(11) . . . yes
O4 C27 C28 103.8(10) . . . yes
C27 C28 C29 114.7(11) . . . no
C28 C29 C30 113.4(10) . . . no
C29 C30 C31 103.0(10) . . . no
C30 C31 C32 111.9(10) . . . no
C26 C33 C34 119.0(11) . . . no
C23 C34 C33 122.9(11) . . . no
C3 C2 H2 122.00 . . . no
C1 C2 H2 122.00 . . . no
O2 C4 H4A 110.00 . . . no
C5 C4 H4A 110.00 . . . no
C5 C4 H4B 110.00 . . . no
O2 C4 H4B 110.00 . . . no
H4A C4 H4B 109.00 . . . no
C4 C5 H5A 110.00 . . . no
C4 C5 H5B 110.00 . . . no
C6 C5 H5B 110.00 . . . no
C6 C5 H5A 110.00 . . . no
H5A C5 H5B 108.00 . . . no
C5 C6 H6B 111.00 . . . no
H6A C6 H6B 109.00 . . . no
C7 C6 H6A 111.00 . . . no
C5 C6 H6A 111.00 . . . no
C7 C6 H6B 111.00 . . . no
C8 C7 H7B 109.00 . . . no
C8 C7 H7A 109.00 . . . no
H7A C7 H7B 108.00 . . . no
C6 C7 H7B 109.00 . . . no
C6 C7 H7A 109.00 . . . no
C7 C8 H8B 111.00 . . . no
C7 C8 H8A 111.00 . . . no
H8A C8 H8B 109.00 . . . no
C9 C8 H8A 111.00 . . . no
C9 C8 H8B 111.00 . . . no
H9A C9 H9B 109.00 . . . no
C8 C9 H9A 110.00 . . . no
H9A C9 H9C 109.00 . . . no
C8 C9 H9C 110.00 . . . no
C8 C9 H9B 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C11 C10 H10 119.00 . . . no
C3 C10 H10 119.00 . . . no
C12 C11 H11 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C13 H13 119.00 . . . no
N1 C13 H13 119.00 . . . no
C15 C14 H14B 109.00 . . . no
C15 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
N1 C14 H14B 110.00 . . . no
N1 C14 H14A 110.00 . . . no
C16 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C16 C15 H15B 109.00 . . . no
C14 C15 H15A 109.00 . . . no
H15A C15 H15B 108.00 . . . no
C15 C16 H16B 109.00 . . . no
N2 C16 H16A 109.00 . . . no
C15 C16 H16A 109.00 . . . no
H16A C16 H16B 108.00 . . . no
N2 C16 H16B 109.00 . . . no
N2 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
C18 C17 H17A 109.00 . . . no
H17A C17 H17B 108.00 . . . no
N2 C17 H17B 109.00 . . . no
C17 C18 H18A 111.00 . . . no
N3 C18 H18B 111.00 . . . no
C17 C18 H18B 111.00 . . . no
N3 C18 H18A 111.00 . . . no
H18A C18 H18B 109.00 . . . no
H19A C19 H19B 108.00 . . . no
N3 C19 H19A 109.00 . . . no
C20 C19 H19B 109.00 . . . no
C20 C19 H19A 109.00 . . . no
N3 C19 H19B 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C21 C20 H20B 108.00 . . . no
C19 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
H21A C21 H21B 108.00 . . . no
C20 C21 H21B 109.00 . . . no
N4 C21 H21A 109.00 . . . no
N4 C21 H21B 109.00 . . . no
C20 C21 H21A 109.00 . . . no
N4 C22 H22 115.00 . . . no
C23 C22 H22 115.00 . . . no
C26 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C28 C27 H27A 111.00 . . . no
O4 C27 H27B 111.00 . . . no
O4 C27 H27A 111.00 . . . no
H27A C27 H27B 109.00 . . . no
C28 C27 H27B 111.00 . . . no
H28A C28 H28B 108.00 . . . no
C29 C28 H28B 109.00 . . . no
C27 C28 H28A 108.00 . . . no
C27 C28 H28B 108.00 . . . no
C29 C28 H28A 109.00 . . . no
C30 C29 H29A 109.00 . . . no
C30 C29 H29B 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29A 109.00 . . . no
H29A C29 H29B 108.00 . . . no
C31 C30 H30A 111.00 . . . no
C31 C30 H30B 111.00 . . . no
C29 C30 H30A 111.00 . . . no
C29 C30 H30B 111.00 . . . no
H30A C30 H30B 109.00 . . . no
C32 C31 H31A 109.00 . . . no
H31A C31 H31B 108.00 . . . no
C30 C31 H31B 109.00 . . . no
C32 C31 H31B 109.00 . . . no
C30 C31 H31A 109.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 110.00 . . . no
C31 C32 H32B 110.00 . . . no
C31 C32 H32A 109.00 . . . no
H32B C32 H32C 110.00 . . . no
C34 C33 H33 121.00 . . . no
C26 C33 H33 120.00 . . . no
C33 C34 H34 119.00 . . . no
C23 C34 H34 119.00 . . . no
O5 C35 C36 115.2(11) . . . yes
C36 C35 C46 123.9(10) . . . no
O5 C35 C46 120.9(12) . . . yes
C35 C36 C37 119.5(11) . . . no
C36 C37 C44 117.4(12) . . . no
O6 C37 C44 127.5(11) . . . yes
O6 C37 C36 115.1(11) . . . yes
O6 C38 C39 106.3(8) . . . yes
C38 C39 C40 116.5(9) . . . no
C39 C40 C41 116.7(11) . . . no
C40 C41 C42 110.9(11) . . . no
C41 C42 C43 109.8(12) . . . no
C37 C44 C45 122.7(10) . . . no
C44 C45 C46 123.0(12) . . . no
C35 C46 C45 113.5(12) . . . no
C45 C46 C47 121.8(12) . . . no
C35 C46 C47 124.5(11) . . . no
N5 C47 C46 123.8(12) . . . yes
N5 C48 C49 112.0(9) . . . yes
C48 C49 C50 112.7(9) . . . no
N6 C50 C49 115.6(9) . . . yes
N6 C51 C52 110.5(9) . . . yes
N7 C52 C51 108.9(9) . . . yes
N7 C53 C54 114.6(9) . . . yes
C53 C54 C55 113.1(9) . . . no
N8 C55 C54 109.8(8) . . . yes
N8 C56 C57 121.7(10) . . . yes
C56 C57 C62 113.2(11) . . . no
C58 C57 C62 120.6(12) . . . no
C56 C57 C58 125.3(12) . . . no
O7 C58 C57 121.2(12) . . . yes
O7 C58 C59 117.3(12) . . . yes
C57 C58 C59 121.4(13) . . . no
C58 C59 C60 116.1(11) . . . no
O8 C60 C61 121.9(11) . . . yes
C59 C60 C61 119.3(11) . . . no
O8 C60 C59 118.8(11) . . . yes
C60 C61 C62 124.4(12) . . . no
C57 C62 C61 118.1(12) . . . no
O8 C63 C64 106.2(12) . . . yes
C63 C64 C65 112.3(13) . . . no
C64 C65 C66 110.7(13) . . . no
C65 C66 C67 104.3(12) . . . no
C66 C67 C68 104.6(12) . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C39 C38 H38A 110.00 . . . no
C39 C38 H38B 110.00 . . . no
O6 C38 H38B 111.00 . . . no
O6 C38 H38A 111.00 . . . no
H38A C38 H38B 109.00 . . . no
C38 C39 H39B 108.00 . . . no
C38 C39 H39A 108.00 . . . no
C40 C39 H39B 108.00 . . . no
H39A C39 H39B 107.00 . . . no
C40 C39 H39A 108.00 . . . no
C39 C40 H40A 108.00 . . . no
C41 C40 H40A 108.00 . . . no
C41 C40 H40B 108.00 . . . no
C39 C40 H40B 108.00 . . . no
H40A C40 H40B 107.00 . . . no
C42 C41 H41A 109.00 . . . no
C42 C41 H41B 110.00 . . . no
C40 C41 H41B 109.00 . . . no
C40 C41 H41A 109.00 . . . no
H41A C41 H41B 108.00 . . . no
C41 C42 H42B 110.00 . . . no
C41 C42 H42A 110.00 . . . no
C43 C42 H42A 110.00 . . . no
C43 C42 H42B 110.00 . . . no
H42A C42 H42B 108.00 . . . no
C42 C43 H43A 109.00 . . . no
C42 C43 H43B 109.00 . . . no
C42 C43 H43C 110.00 . . . no
H43A C43 H43B 109.00 . . . no
H43B C43 H43C 110.00 . . . no
H43A C43 H43C 109.00 . . . no
C37 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C46 C45 H45 119.00 . . . no
C44 C45 H45 118.00 . . . no
N5 C47 H47 118.00 . . . no
C46 C47 H47 118.00 . . . no
N5 C48 H48A 109.00 . . . no
C49 C48 H48A 109.00 . . . no
C49 C48 H48B 109.00 . . . no
H48A C48 H48B 108.00 . . . no
N5 C48 H48B 109.00 . . . no
C48 C49 H49B 109.00 . . . no
C50 C49 H49A 109.00 . . . no
C48 C49 H49A 109.00 . . . no
H49A C49 H49B 108.00 . . . no
C50 C49 H49B 109.00 . . . no
N6 C50 H50B 108.00 . . . no
C49 C50 H50A 108.00 . . . no
H50A C50 H50B 108.00 . . . no
C49 C50 H50B 108.00 . . . no
N6 C50 H50A 108.00 . . . no
N6 C51 H51A 110.00 . . . no
C52 C51 H51B 110.00 . . . no
N6 C51 H51B 110.00 . . . no
C52 C51 H51A 109.00 . . . no
H51A C51 H51B 108.00 . . . no
H52A C52 H52B 108.00 . . . no
N7 C52 H52A 110.00 . . . no
N7 C52 H52B 110.00 . . . no
C51 C52 H52A 110.00 . . . no
C51 C52 H52B 110.00 . . . no
C54 C53 H53A 109.00 . . . no
C54 C53 H53B 109.00 . . . no
H53A C53 H53B 108.00 . . . no
N7 C53 H53B 109.00 . . . no
N7 C53 H53A 109.00 . . . no
C55 C54 H54A 109.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
H54A C54 H54B 108.00 . . . no
C55 C54 H54B 109.00 . . . no
N8 C55 H55A 110.00 . . . no
N8 C55 H55B 110.00 . . . no
C54 C55 H55B 110.00 . . . no
H55A C55 H55B 108.00 . . . no
C54 C55 H55A 110.00 . . . no
C57 C56 H56 119.00 . . . no
N8 C56 H56 119.00 . . . no
C60 C59 H59 122.00 . . . no
C58 C59 H59 122.00 . . . no
C60 C61 H61 118.00 . . . no
C62 C61 H61 118.00 . . . no
C61 C62 H62 121.00 . . . no
C57 C62 H62 121.00 . . . no
O8 C63 H63A 111.00 . . . no
O8 C63 H63B 110.00 . . . no
C64 C63 H63A 111.00 . . . no
C64 C63 H63B 110.00 . . . no
H63A C63 H63B 109.00 . . . no
C63 C64 H64A 109.00 . . . no
C63 C64 H64B 109.00 . . . no
H64A C64 H64B 108.00 . . . no
C65 C64 H64B 109.00 . . . no
C65 C64 H64A 109.00 . . . no
C64 C65 H65B 109.00 . . . no
C66 C65 H65A 110.00 . . . no
H65A C65 H65B 108.00 . . . no
C66 C65 H65B 109.00 . . . no
C64 C65 H65A 110.00 . . . no
C65 C66 H66A 111.00 . . . no
C67 C66 H66A 111.00 . . . no
C67 C66 H66B 111.00 . . . no
H66A C66 H66B 109.00 . . . no
C65 C66 H66B 111.00 . . . no
C66 C67 H67B 111.00 . . . no
C68 C67 H67A 111.00 . . . no
C66 C67 H67A 111.00 . . . no
H67A C67 H67B 109.00 . . . no
C68 C67 H67B 111.00 . . . no
C67 C68 H68B 109.00 . . . no
C67 C68 H68C 109.00 . . . no
H68A C68 H68C 109.00 . . . no
H68B C68 H68C 110.00 . . . no
H68A C68 H68B 109.00 . . . no
C67 C68 H68A 110.00 . . . 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 1.895(6) . . yes
Mn1 O3 1.850(7) . . yes
Mn1 N1 2.034(8) . . yes
Mn1 N2 2.275(6) . . yes
Mn1 N3 2.201(8) . . yes
Mn1 N4 2.159(8) . . yes
Mn2 N5 2.083(10) . . yes
Mn2 O5 1.902(6) . . yes
Mn2 O7 1.870(6) . . yes
Mn2 N8 2.038(9) . . yes
Mn2 N6 2.250(8) . . yes
Mn2 N7 2.215(9) . . yes
O1 C1 1.394(12) . . yes
O2 C3 1.335(14) . . yes
O2 C4 1.353(19) . . yes
O3 C24 1.316(13) . . yes
O4 C27 1.420(15) . . yes
O4 C26 1.375(15) . . yes
O5 C35 1.336(13) . . yes
O6 C38 1.484(12) . . yes
O6 C37 1.355(17) . . yes
O7 C58 1.329(16) . . yes
O8 C60 1.329(15) . . yes
O8 C63 1.345(19) . . yes
O12A N11 1.179(15) . . yes
O12B N11 1.28(2) . . yes
O13A N11 1.261(15) . . yes
O13B N11 1.15(2) . . yes
O14A N11 1.275(15) . . yes
O14B N11 1.25(2) . . yes
O9 N9 1.189(14) . . yes
O10 N9 1.226(14) . . yes
O11 N9 1.202(12) . . yes
N1 C13 1.278(12) . . yes
N1 C14 1.510(12) . . yes
N2 C16 1.449(13) . . yes
N2 C17 1.464(12) . . yes
N3 C19 1.495(12) . . yes
N3 C18 1.509(11) . . yes
N4 C22 1.268(16) . . yes
N4 C21 1.478(13) . . yes
N2 H2N 0.9300 . . no
N3 H3N 0.9300 . . no
N5 C48 1.523(16) . . yes
N5 C47 1.311(15) . . yes
N6 C50 1.465(16) . . yes
N6 C51 1.516(14) . . yes
N7 C52 1.493(14) . . yes
N7 C53 1.480(16) . . yes
N8 C56 1.318(14) . . yes
N8 C55 1.470(15) . . yes
N6 H6N 0.9300 . . no
N7 H7N 0.9300 . . no
C1 C12 1.424(17) . . no
C1 C2 1.380(17) . . no
C2 C3 1.450(14) . . no
C3 C10 1.346(15) . . no
C4 C5 1.54(2) . . no
C5 C6 1.54(2) . . no
C6 C7 1.616(19) . . no
C7 C8 1.37(2) . . no
C8 C9 1.573(18) . . no
C10 C11 1.372(15) . . no
C11 C12 1.441(12) . . no
C12 C13 1.428(16) . . no
C14 C15 1.550(14) . . no
C15 C16 1.562(14) . . no
C17 C18 1.544(14) . . no
C19 C20 1.564(12) . . no
C20 C21 1.542(11) . . no
C22 C23 1.435(19) . . no
C23 C24 1.446(18) . . no
C23 C34 1.329(18) . . no
C24 C25 1.382(18) . . no
C25 C26 1.433(18) . . no
C26 C33 1.429(17) . . no
C27 C28 1.549(18) . . no
C28 C29 1.480(15) . . no
C29 C30 1.533(17) . . no
C30 C31 1.557(15) . . no
C31 C32 1.440(16) . . no
C33 C34 1.359(18) . . no
C2 H2 0.9500 . . no
C4 H4B 0.9900 . . no
C4 H4A 0.9900 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6B 0.9900 . . no
C6 H6A 0.9900 . . no
C7 H7B 0.9900 . . no
C7 H7A 0.9900 . . no
C8 H8B 0.9900 . . no
C8 H8A 0.9900 . . no
C9 H9A 0.9800 . . no
C9 H9C 0.9800 . . no
C9 H9B 0.9800 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18B 0.9900 . . no
C18 H18A 0.9900 . . no
C19 H19B 0.9900 . . no
C19 H19A 0.9900 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C21 H21B 0.9900 . . no
C21 H21A 0.9900 . . no
C22 H22 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27B 0.9900 . . no
C27 H27A 0.9900 . . no
C28 H28B 0.9900 . . no
C28 H28A 0.9900 . . no
C29 H29B 0.9900 . . no
C29 H29A 0.9900 . . no
C30 H30B 0.9900 . . no
C30 H30A 0.9900 . . no
C31 H31B 0.9900 . . no
C31 H31A 0.9900 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 C36 1.35(2) . . no
C35 C46 1.45(2) . . no
C36 C37 1.418(16) . . no
C37 C44 1.39(2) . . no
C38 C39 1.502(16) . . no
C39 C40 1.538(14) . . no
C40 C41 1.51(2) . . no
C41 C42 1.45(2) . . no
C42 C43 1.47(2) . . no
C44 C45 1.34(2) . . no
C45 C46 1.405(16) . . no
C46 C47 1.35(2) . . no
C48 C49 1.538(16) . . no
C49 C50 1.527(15) . . no
C51 C52 1.479(18) . . no
C53 C54 1.535(15) . . no
C54 C55 1.559(15) . . no
C56 C57 1.462(19) . . no
C57 C58 1.37(2) . . no
C57 C62 1.482(18) . . no
C58 C59 1.420(17) . . no
C59 C60 1.507(17) . . no
C60 C61 1.371(18) . . no
C61 C62 1.321(16) . . no
C63 C64 1.55(2) . . no
C64 C65 1.42(2) . . no
C65 C66 1.62(2) . . no
C66 C67 1.49(2) . . no
C67 C68 1.62(2) . . no
C36 H36 0.9500 . . no
C38 H38A 0.9900 . . no
C38 H38B 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40B 0.9900 . . no
C40 H40A 0.9900 . . no
C41 H41A 0.9900 . . no
C41 H41B 0.9900 . . no
C42 H42A 0.9900 . . no
C42 H42B 0.9900 . . no
C43 H43C 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43A 0.9800 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48B 0.9900 . . no
C48 H48A 0.9900 . . no
C49 H49A 0.9900 . . no
C49 H49B 0.9900 . . no
C50 H50A 0.9900 . . no
C50 H50B 0.9900 . . no
C51 H51A 0.9900 . . no
C51 H51B 0.9900 . . no
C52 H52A 0.9900 . . no
C52 H52B 0.9900 . . no
C53 H53A 0.9900 . . no
C53 H53B 0.9900 . . no
C54 H54B 0.9900 . . no
C54 H54A 0.9900 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56 0.9500 . . no
C59 H59 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64B 0.9900 . . no
C64 H64A 0.9900 . . no
C65 H65A 0.9900 . . no
C65 H65B 0.9900 . . no
C66 H66A 0.9900 . . no
C66 H66B 0.9900 . . no
C67 H67B 0.9900 . . no
C67 H67A 0.9900 . . no
C68 H68C 0.9800 . . no
C68 H68A 0.9800 . . no
C68 H68B 0.9800 . . 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
O1 N1 2.745(9) . . no
O1 N2 3.064(9) . . no
O1 N3 2.830(10) . . no
O1 N4 2.942(10) . . no
O1 C13 2.926(12) . . no
O1 C18 3.339(9) . . no
O1 C19 3.041(11) . . no
O1 C21 3.161(11) . . no
O3 C14 3.075(12) . . no
O3 C16 3.047(13) . . no
O3 C17 3.232(12) . . no
O3 N1 2.813(10) . . no
O3 N2 2.837(9) . . no
O3 N3 2.920(11) . . no
O3 N4 2.754(10) . . no
O3 C22 2.849(12) . . no
O5 C10 3.330(11) . 2_664 no
O5 N8 2.802(9) . . no
O5 C55 3.110(12) . . no
O5 N7 2.800(10) . . no
O5 C53 3.034(13) . . no
O5 C47 2.899(15) . . no
O5 C52 3.333(13) . . no
O5 N6 3.049(11) . . no
O5 N5 2.721(12) . . no
O7 C56 2.907(12) . . no
O7 N6 2.865(10) . . no
O7 N5 2.866(12) . . no
O7 C51 3.370(13) . . no
O7 C50 3.036(12) . . no
O7 N7 3.052(11) . . no
O7 N8 2.721(12) . . no
O7 C48 3.110(12) . . no
O9 N7 3.010(10) . . no
O9 C17 3.298(13) . 4_565 no
O10 C56 3.176(14) . 4_455 no
O11 N3 2.967(10) . 1_545 no
O11 N2 3.157(9) . 4_565 no
O11 C19 3.383(11) . 1_545 no
O11 C16 3.263(13) . 4_565 no
O11 C15 3.313(13) . 4_565 no
O12A C28 3.374(15) . 1_565 no
O12A C27 3.045(17) . 1_565 no
O12B C13 3.14(2) . 4_575 no
O13A C48 3.376(14) . 3_665 no
O13A C47 3.263(16) . 3_665 no
O13A C11 3.271(17) . 4_575 no
O13A C49 3.223(15) . 3_665 no
O13B C21 3.20(2) . . no
O13B C47 2.92(3) . 3_665 no
O14A C4 3.29(2) . . no
O1 H19A 2.5300 . . no
O1 H21B 2.6900 . . no
O2 H6B 2.7700 . . no
O3 H3N 2.7500 . . no
O3 H14B 2.6200 . . no
O3 H17B 2.8400 . . no
O3 H16A 2.5500 . . no
O4 H42B 2.9100 . 3_665 no
O4 H29B 2.4300 . . no
O5 H53A 2.5400 . . no
O5 H55B 2.6800 . . no
O5 H6N 2.8900 . . no
O5 H10 2.3800 . 2_664 no
O7 H48B 2.6400 . . no
O7 H7N 2.8700 . . no
O7 H50A 2.5000 . . no
O9 H17A 2.5400 . 4_565 no
O9 H2N 2.8200 . 4_565 no
O9 H54B 2.6600 . . no
O9 H7N 2.1200 . . no
O10 H56 2.2500 . 4_455 no
O10 H18A 2.7200 . 1_545 no
O10 H55A 2.8000 . 4_455 no
O10 H32A 2.8800 . . no
O11 H3N 2.1500 . 1_545 no
O11 H15A 2.5800 . 4_565 no
O11 H2N 2.3900 . 4_565 no
O12A H27A 2.3500 . 1_565 no
O12A H20B 2.4900 . . no
O12A H13 2.8600 . 4_575 no
O12A H28A 2.9200 . 1_565 no
O12B H14A 2.6900 . 4_575 no
O12B H13 2.1900 . 4_575 no
O12B H20B 2.6100 . . no
O13A H11 2.3700 . 4_575 no
O13A H47 2.7900 . 3_665 no
O13A H49B 2.4600 . 3_665 no
O13A H13 2.6600 . 4_575 no
O13B H20B 2.8300 . . no
O13B H21A 2.7300 . . no
O13B H11 2.5800 . 4_575 no
O13B H47 2.3300 . 3_665 no
O14A H6A 2.8500 . . no
O14A H47 2.5500 . 3_665 no
O14A H4B 2.3600 . . no
O14B H43C 2.7700 . 3_675 no
O14B H27A 2.7900 . 1_565 no
O14B H4B 2.8600 . . no
N1 O3 2.813(10) . . no
N1 N2 2.916(9) . . no
N1 C16 3.116(12) . . no
N1 C24 3.260(14) . . no
N1 O1 2.745(9) . . no
N1 C1 2.993(14) . . no
N2 N1 2.916(9) . . no
N2 N3 2.894(11) . . no
N2 C18 2.483(13) . . no
N2 O11 3.157(9) . 4_465 no
N2 O1 3.064(9) . . no
N2 O3 2.837(9) . . no
N2 C14 3.146(13) . . no
N3 N2 2.894(11) . . no
N3 N4 2.941(10) . . no
N3 C17 2.429(12) . . no
N3 C21 3.141(10) . . no
N3 O1 2.830(10) . . no
N3 O3 2.920(11) . . no
N3 O11 2.967(10) . 1_565 no
N4 N3 2.941(10) . . no
N4 C1 3.441(13) . . no
N4 C19 3.155(12) . . no
N4 C24 2.919(15) . . no
N4 O1 2.942(10) . . no
N4 O3 2.754(10) . . no
N5 C50 3.062(15) . . no
N5 O5 2.721(12) . . no
N5 O7 2.866(12) . . no
N5 N6 2.888(13) . . no
N5 C58 3.363(14) . . no
N5 C35 2.917(18) . . no
N6 O7 2.865(10) . . no
N6 N5 2.888(13) . . no
N6 O5 3.049(11) . . no
N6 C52 2.461(15) . . no
N6 C48 3.134(15) . . no
N6 N7 2.876(12) . . no
N7 O5 2.800(10) . . no
N7 O7 3.052(11) . . no
N7 N8 2.853(14) . . no
N7 O9 3.010(10) . . no
N7 C55 3.151(14) . . no
N7 C51 2.417(15) . . no
N7 N6 2.876(12) . . no
N8 O5 2.802(9) . . no
N8 C58 2.954(17) . . no
N8 N7 2.853(14) . . no
N8 C35 3.363(12) . . no
N8 O7 2.721(12) . . no
N8 C53 3.025(16) . . no
N9 H7N 2.9300 . . no
N9 H2N 2.8600 . 4_565 no
N9 H16B 2.8800 . 4_565 no
N11 H20B 2.7000 . . no
C1 C21 3.548(14) . . no
C4 O14A 3.29(2) . . no
C10 C35 3.386(14) . 2_665 no
C10 O5 3.330(11) . 2_665 no
C11 O13A 3.271(17) . 4_475 no
C13 O12B 3.14(2) . 4_475 no
C13 C20 3.465(14) . 4_475 no
C14 C24 3.369(15) . . no
C14 C25 3.572(15) . . no
C15 O11 3.313(13) . 4_465 no
C16 O11 3.263(13) . 4_465 no
C17 O9 3.298(13) . 4_465 no
C17 C56 3.441(14) . 4_465 no
C19 O11 3.383(11) . 1_565 no
C20 C13 3.465(14) . 4_575 no
C21 O13B 3.20(2) . . no
C21 C1 3.548(14) . . no
C24 C14 3.369(15) . . no
C25 C14 3.572(15) . . no
C27 O12A 3.045(17) . 1_545 no
C28 O12A 3.374(15) . 1_545 no
C35 C10 3.386(14) . 2_664 no
C35 C55 3.531(15) . . no
C47 O13A 3.263(16) . 3_644 no
C47 O13B 2.92(3) . 3_644 no
C48 C58 3.469(15) . . no
C48 O13A 3.376(14) . 3_644 no
C49 O13A 3.223(15) . 3_644 no
C55 C35 3.531(15) . . no
C56 C17 3.441(14) . 4_565 no
C56 O10 3.176(14) . 4_555 no
C58 C48 3.469(15) . . no
C1 H21B 2.8200 . . no
C2 H4B 2.6900 . . no
C2 H21B 2.8100 . . no
C2 H4A 2.7200 . . no
C3 H45 2.8800 . 3_665 no
C4 H2 2.5000 . . no
C9 H31A 2.9800 . 2_675 no
C10 H44 3.0100 . 3_665 no
C11 H21A 2.8700 . 4_475 no
C11 H44 2.7300 . 3_665 no
C12 H44 2.8800 . 3_665 no
C13 H20A 3.0000 . 4_475 no
C13 H20B 3.0600 . 4_475 no
C14 H40A 3.0500 . 3_665 no
C15 H30B 3.0200 . 4_465 no
C15 H28A 3.0000 . 4_465 no
C18 H68C 3.0300 . 4_475 no
C22 H38B 2.9900 . 3_665 no
C23 H38B 2.9300 . 3_665 no
C24 H68B 3.0200 . . no
C24 H14B 2.6600 . . no
C25 H14B 2.6300 . . no
C25 H67A 3.0100 . . no
C26 H67A 2.9300 . . no
C27 H33 2.6100 . . no
C28 H19B 2.9900 . 1_545 no
C29 H15B 2.9800 . 4_565 no
C30 H15B 3.0800 . 4_565 no
C30 H19B 3.0800 . 1_545 no
C32 H55A 2.9900 . 4_455 no
C33 H27A 2.8200 . . no
C33 H27B 2.8400 . . no
C35 H55B 2.8400 . . no
C35 H10 2.5400 . 2_664 no
C36 H51B 3.0800 . 4_555 no
C36 H55B 2.8400 . . no
C36 H10 3.0000 . 2_664 no
C37 H51B 3.0900 . 4_555 no
C38 H44 2.5800 . . no
C44 H38A 2.8500 . . no
C44 H38B 2.8400 . . no
C55 H32A 3.0200 . 4_555 no
C56 H17B 3.0300 . 4_565 no
C56 H52B 2.7500 . 4_555 no
C56 H17A 2.9600 . 4_565 no
C57 H17B 3.0200 . 4_565 no
C58 H48B 2.7400 . . no
C59 H48B 2.9100 . . no
C59 H63A 2.6300 . . no
C59 H63B 2.7200 . . no
C61 H67B 3.0400 . 4_565 no
C62 H17B 2.9600 . 4_565 no
C63 H59 2.4900 . . no
C66 H43B 3.0700 . 2_755 no
C67 H61 3.0700 . 4_465 no
C68 H18B 3.0300 . 4_575 no
H2 C4 2.5000 . . no
H2 H4B 2.3100 . . no
H2 H4A 2.2600 . . no
H2N H15A 2.4900 . . no
H2N O11 2.3900 . 4_465 no
H2N H18B 2.5700 . . no
H2N O9 2.8200 . 4_465 no
H2N N9 2.8600 . 4_465 no
H3N H20A 2.4500 . . no
H3N H17B 2.4700 . . no
H3N O11 2.1500 . 1_565 no
H4A H43A 2.3600 . 3_675 no
H4A H2 2.2600 . . no
H4A C2 2.7200 . . no
H4B C2 2.6900 . . no
H4B H2 2.3100 . . no
H4B O14A 2.3600 . . no
H4B H6A 2.4100 . . no
H4B O14B 2.8600 . . no
H5A H41A 2.4200 . 3_675 no
H5A H7A 2.4600 . . no
H5B H7B 2.3400 . . no
H6A O14A 2.8500 . . no
H6A H47 2.4900 . 3_665 no
H6A H4B 2.4100 . . no
H6B H8B 2.5000 . . no
H6B O2 2.7700 . . no
H6N H49B 2.5100 . . no
H6N H52A 2.5500 . . no
H7A H9C 2.4600 . . no
H7A H5A 2.4600 . . no
H7A H9A 2.5800 . . no
H7B H9C 2.1500 . . no
H7B H5B 2.3400 . . no
H7N H51A 2.4700 . . no
H7N O9 2.1200 . . no
H7N H54B 2.4800 . . no
H7N N9 2.9300 . . no
H8B H6B 2.5000 . . no
H9A H7A 2.5800 . . no
H9C H7A 2.4600 . . no
H9C H7B 2.1500 . . no
H10 O5 2.3800 . 2_665 no
H10 C35 2.5400 . 2_665 no
H10 C36 3.0000 . 2_665 no
H11 O13A 2.3700 . 4_475 no
H11 H13 2.4300 . . no
H11 O13B 2.5800 . 4_475 no
H13 O12B 2.1900 . 4_475 no
H13 H14A 2.1000 . . no
H13 O12A 2.8600 . 4_475 no
H13 H11 2.4300 . . no
H13 H20B 2.5400 . 4_475 no
H13 O13A 2.6600 . 4_475 no
H14A H13 2.1000 . . no
H14A O12B 2.6900 . 4_475 no
H14B C24 2.6600 . . no
H14B C25 2.6300 . . no
H14B H25 2.4400 . . no
H14B H40A 2.5900 . 3_665 no
H14B H16A 2.5800 . . no
H14B O3 2.6200 . . no
H15A H20A 2.5800 . 4_475 no
H15A O11 2.5800 . 4_465 no
H15A H2N 2.4900 . . no
H15B C30 3.0800 . 4_465 no
H15B H28A 2.5600 . 4_465 no
H15B H30B 2.4600 . 4_465 no
H15B H29A 2.4800 . 4_465 no
H15B C29 2.9800 . 4_465 no
H16A O3 2.5500 . . no
H16A H17B 2.2900 . . no
H16A H14B 2.5800 . . no
H16B H17A 2.4500 . . no
H16B N9 2.8800 . 4_465 no
H17A H16B 2.4500 . . no
H17A O9 2.5400 . 4_465 no
H17A C56 2.9600 . 4_465 no
H17A H54B 2.4700 . 4_465 no
H17B H3N 2.4700 . . no
H17B H16A 2.2900 . . no
H17B C56 3.0300 . 4_465 no
H17B C57 3.0200 . 4_465 no
H17B C62 2.9600 . 4_465 no
H17B O3 2.8400 . . no
H18A H19B 2.4500 . . no
H18A O10 2.7200 . 1_565 no
H18B H19A 2.3900 . . no
H18B C68 3.0300 . 4_475 no
H18B H2N 2.5700 . . no
H18B H68C 2.1100 . 4_475 no
H19A H18B 2.3900 . . no
H19A O1 2.5300 . . no
H19B H18A 2.4500 . . no
H19B H28A 2.4600 . 1_565 no
H19B H30B 2.5800 . 1_565 no
H19B C30 3.0800 . 1_565 no
H19B C28 2.9900 . 1_565 no
H20A C13 3.0000 . 4_575 no
H20A H3N 2.4500 . . no
H20A H15A 2.5800 . 4_575 no
H20B N11 2.7000 . . no
H20B O12A 2.4900 . . no
H20B O13B 2.8300 . . no
H20B C13 3.0600 . 4_575 no
H20B O12B 2.6100 . . no
H20B H13 2.5400 . 4_575 no
H21A C11 2.8700 . 4_575 no
H21A O13B 2.7300 . . no
H21A H22 2.1500 . . no
H21B C2 2.8100 . . no
H21B O1 2.6900 . . no
H21B C1 2.8200 . . no
H22 H34 2.4200 . . no
H22 H21A 2.1500 . . no
H25 H14B 2.4400 . . no
H27A O12A 2.3500 . 1_545 no
H27A O14B 2.7900 . 1_545 no
H27A C33 2.8200 . . no
H27A H33 2.3800 . . no
H27B C33 2.8400 . . no
H27B H33 2.4400 . . no
H27B H42A 2.3600 . 2_755 no
H28A H15B 2.5600 . 4_565 no
H28A O12A 2.9200 . 1_545 no
H28A C15 3.0000 . 4_565 no
H28A H30B 2.5800 . . no
H28A H19B 2.4600 . 1_545 no
H28B H30A 2.5500 . . no
H28B H43C 2.6000 . 3_665 no
H29A H15B 2.4800 . 4_565 no
H29A H31B 2.3300 . . no
H29B O4 2.4300 . . no
H29B H31A 2.3100 . . no
H30A H28B 2.5500 . . no
H30A H32A 2.3800 . . no
H30B H32A 2.5200 . . no
H30B H15B 2.4600 . 4_565 no
H30B C15 3.0200 . 4_565 no
H30B H19B 2.5800 . 1_545 no
H30B H28A 2.5800 . . no
H31A C9 2.9800 . 2_674 no
H31A H29B 2.3100 . . no
H31B H29A 2.3300 . . no
H31B H63A 2.4500 . . no
H32A O10 2.8800 . . no
H32A H55A 2.2000 . 4_455 no
H32A H30A 2.3800 . . no
H32A H30B 2.5200 . . no
H32A C55 3.0200 . 4_455 no
H32B H50A 2.4100 . . no
H33 C27 2.6100 . . no
H33 H27A 2.3800 . . no
H33 H27B 2.4400 . . no
H34 H22 2.4200 . . no
H38A C44 2.8500 . . no
H38A H44 2.3500 . . no
H38A H49B 2.3900 . 4_555 no
H38B C44 2.8400 . . no
H38B C23 2.9300 . 3_644 no
H38B C22 2.9900 . 3_644 no
H38B H40A 2.4900 . . no
H38B H44 2.4400 . . no
H39A H41B 2.5200 . . no
H40A H38B 2.4900 . . no
H40A H14B 2.5900 . 3_644 no
H40A H42B 2.3800 . . no
H40A C14 3.0500 . 3_644 no
H40B H42A 2.4500 . . no
H41A H43A 2.4500 . . no
H41B H43C 2.3400 . . no
H41B H39A 2.5200 . . no
H42A H40B 2.4500 . . no
H42B H40A 2.3800 . . no
H42B O4 2.9100 . 3_644 no
H43A H41A 2.4500 . . no
H43C H41B 2.3400 . . no
H43C H28B 2.6000 . 3_644 no
H44 H38A 2.3500 . . no
H44 C38 2.5800 . . no
H44 C10 3.0100 . 3_644 no
H44 C11 2.7300 . 3_644 no
H44 H38B 2.4400 . . no
H44 C12 2.8800 . 3_644 no
H45 C3 2.8800 . 3_644 no
H45 H47 2.4000 . . no
H47 H45 2.4000 . . no
H47 O13B 2.3300 . 3_644 no
H47 O13A 2.7900 . 3_644 no
H47 O14A 2.5500 . 3_644 no
H47 H48A 2.1300 . . no
H47 H6A 2.4900 . 3_644 no
H48A H47 2.1300 . . no
H48B C58 2.7400 . . no
H48B H50A 2.5200 . . no
H48B C59 2.9100 . . no
H48B O7 2.6400 . . no
H49B O13A 2.4600 . 3_644 no
H49B H38A 2.3900 . 4_455 no
H49B H6N 2.5100 . . no
H50A O7 2.5000 . . no
H50A H32B 2.4100 . . no
H50A H51A 2.4500 . . no
H50A H48B 2.5200 . . no
H50B H51B 2.5400 . . no
H51A H50A 2.4500 . . no
H51A H7N 2.4700 . . no
H51B H50B 2.5400 . . no
H51B C37 3.0900 . 4_455 no
H51B C36 3.0800 . 4_455 no
H52A H6N 2.5500 . . no
H52A H53A 2.4700 . . no
H52B H53B 2.5000 . . no
H52B C56 2.7500 . 4_455 no
H52B H56 2.4100 . 4_455 no
H53A O5 2.5400 . . no
H53A H52A 2.4700 . . no
H53A H55B 2.5700 . . no
H53B H52B 2.5000 . . no
H54B O9 2.6600 . . no
H54B H17A 2.4700 . 4_565 no
H54B H7N 2.4800 . . no
H55A H56 2.0900 . . no
H55A H32A 2.2000 . 4_555 no
H55A O10 2.8000 . 4_555 no
H55A C32 2.9900 . 4_555 no
H55B C36 2.8400 . . no
H55B C35 2.8400 . . no
H55B O5 2.6800 . . no
H55B H53A 2.5700 . . no
H56 H55A 2.0900 . . no
H56 H62 2.3500 . . no
H56 O10 2.2500 . 4_555 no
H56 H52B 2.4100 . 4_555 no
H59 C63 2.4900 . . no
H59 H63A 2.2300 . . no
H59 H63B 2.2900 . . no
H61 C67 3.0700 . 4_565 no
H61 H67B 2.3100 . 4_565 no
H62 H56 2.3500 . . no
H63A H59 2.2300 . . no
H63A H65A 2.5200 . . no
H63A C59 2.6300 . . no
H63A H31B 2.4500 . . no
H63B H65B 2.5000 . . no
H63B C59 2.7200 . . no
H63B H59 2.2900 . . no
H64A H66A 2.4400 . . no
H65A H67A 2.2000 . . no
H65A H63A 2.5200 . . no
H65B H63B 2.5000 . . no
H66A H68A 2.5700 . . no
H66A H68C 2.5700 . . no
H66A H64A 2.4400 . . no
H66A H43B 2.1900 . 2_755 no
H66B H68C 2.4300 . . no
H67A C26 2.9300 . . no
H67A H65A 2.2000 . . no
H67A C25 3.0100 . . no
H67B H61 2.3100 . 4_465 no
H67B C61 3.0400 . 4_465 no
H68A H66A 2.5700 . . no
H68B C24 3.0200 . . no
H68B O11 2.9000 . 1_565 no
H68C H66A 2.5700 . . no
H68C C18 3.0300 . 4_575 no
H68C H18B 2.1100 . 4_575 no
H68C H66B 2.4300 . . 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 O11 0.9300 2.3900 3.157(9) 140.00 4_465 yes
N3 H3N O11 0.9300 2.1500 2.967(10) 146.00 1_565 yes
N7 H7N O9 0.9300 2.1200 3.010(10) 160.00 . yes
C4 H4B O14A 0.9900 2.3600 3.29(2) 156.00 . yes
C10 H10 O5 0.9500 2.3800 3.330(11) 178.00 2_665 yes
C11 H11 O13A 0.9500 2.3700 3.271(17) 158.00 4_475 yes
C15 H15A O11 0.9900 2.5800 3.313(13) 131.00 4_465 yes
C16 H16A O3 0.9900 2.5500 3.047(13) 111.00 . yes
C17 H17A O9 0.9900 2.5400 3.298(13) 134.00 4_465 yes
C19 H19A O1 0.9900 2.5300 3.041(11) 112.00 . yes
C20 H20B O12A 0.9900 2.4900 3.461(15) 167.00 . yes
C27 H27A O12A 0.9900 2.3500 3.045(17) 127.00 1_545 yes
C29 H29B O4 0.9900 2.4300 2.795(13) 101.00 . yes
C47 H47 O14A 0.9500 2.5500 3.430(17) 153.00 3_644 yes
C49 H49B O13A 0.9900 2.4600 3.223(15) 133.00 3_644 yes
C50 H50A O7 0.9900 2.5000 3.036(12) 114.00 . yes
C53 H53A O5 0.9900 2.5400 3.034(13) 111.00 . yes
C56 H56 O10 0.9500 2.2500 3.176(14) 163.00 4_555 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
N1 Mn1 O1 C1 42.9(7) . . . . no
N2 Mn1 O1 C1 127.7(7) . . . . no
N3 Mn1 O1 C1 -152.0(7) . . . . no
N4 Mn1 O1 C1 -67.3(7) . . . . no
N1 Mn1 O3 C24 -64.9(8) . . . . no
N2 Mn1 O3 C24 -149.7(8) . . . . no
N3 Mn1 O3 C24 129.9(8) . . . . no
N4 Mn1 O3 C24 45.2(8) . . . . no
O1 Mn1 N1 C13 -29.7(8) . . . . no
O1 Mn1 N1 C14 145.8(7) . . . . no
O3 Mn1 N1 C13 150.0(8) . . . . no
O3 Mn1 N1 C14 -34.5(7) . . . . no
N2 Mn1 N1 C13 -124.0(8) . . . . no
N2 Mn1 N1 C14 51.5(7) . . . . no
N4 Mn1 N1 C13 62.8(8) . . . . no
N4 Mn1 N1 C14 -121.7(7) . . . . no
O1 Mn1 N2 C16 -137.6(6) . . . . no
O1 Mn1 N2 C17 102.4(6) . . . . no
O3 Mn1 N2 C16 43.6(6) . . . . no
O3 Mn1 N2 C17 -76.4(6) . . . . no
N1 Mn1 N2 C16 -49.4(6) . . . . no
N1 Mn1 N2 C17 -169.5(6) . . . . no
N3 Mn1 N2 C16 136.1(6) . . . . no
N3 Mn1 N2 C17 16.0(6) . . . . no
O1 Mn1 N3 C18 -78.4(6) . . . . no
O1 Mn1 N3 C19 41.7(6) . . . . no
O3 Mn1 N3 C18 102.2(6) . . . . no
O3 Mn1 N3 C19 -137.7(6) . . . . no
N2 Mn1 N3 C18 16.3(5) . . . . no
N2 Mn1 N3 C19 136.4(6) . . . . no
N4 Mn1 N3 C18 -171.6(6) . . . . no
N4 Mn1 N3 C19 -51.4(6) . . . . no
O1 Mn1 N4 C21 -36.8(6) . . . . no
O1 Mn1 N4 C22 157.4(8) . . . . no
O3 Mn1 N4 C21 142.2(6) . . . . no
O3 Mn1 N4 C22 -23.7(8) . . . . no
N1 Mn1 N4 C21 -126.3(6) . . . . no
N1 Mn1 N4 C22 67.9(8) . . . . no
N3 Mn1 N4 C21 50.1(6) . . . . no
N3 Mn1 N4 C22 -115.8(8) . . . . no
O5 Mn2 N7 C53 45.8(6) . . . . no
O7 Mn2 N7 C52 100.5(6) . . . . no
O7 Mn2 N7 C53 -132.8(6) . . . . no
N6 Mn2 N7 C52 14.0(6) . . . . no
N6 Mn2 N7 C53 140.8(7) . . . . no
N8 Mn2 N7 C52 -172.1(7) . . . . no
N5 Mn2 O5 C35 40.5(8) . . . . no
N6 Mn2 O5 C35 123.7(8) . . . . no
N7 Mn2 O5 C35 -156.6(8) . . . . no
N8 Mn2 O5 C35 -72.5(8) . . . . no
N5 Mn2 O7 C58 -68.5(8) . . . . no
N6 Mn2 O7 C58 -151.9(8) . . . . no
N7 Mn2 O7 C58 128.3(8) . . . . no
N8 Mn2 O7 C58 44.4(8) . . . . no
O5 Mn2 N5 C47 -26.5(10) . . . . no
O5 Mn2 N5 C48 147.8(8) . . . . no
O7 Mn2 N5 C47 151.6(10) . . . . no
O7 Mn2 N5 C48 -34.1(8) . . . . no
N6 Mn2 N5 C47 -121.1(10) . . . . no
N6 Mn2 N5 C48 53.1(8) . . . . no
N8 Mn2 N5 C47 62.5(10) . . . . no
N8 Mn2 N5 C48 -123.3(8) . . . . no
O5 Mn2 N6 C50 -136.4(6) . . . . no
O5 Mn2 N6 C51 100.1(7) . . . . no
O7 Mn2 N6 C50 42.2(6) . . . . no
O7 Mn2 N6 C51 -81.3(7) . . . . no
N5 Mn2 N6 C50 -50.9(6) . . . . no
N5 Mn2 N6 C51 -174.4(8) . . . . no
N7 Mn2 N6 C50 139.0(6) . . . . no
N7 Mn2 N6 C51 15.5(7) . . . . no
O5 Mn2 N7 C52 -81.0(6) . . . . no
O5 Mn2 N8 C55 -34.9(7) . . . . no
O5 Mn2 N8 C56 140.1(8) . . . . no
O7 Mn2 N8 C55 147.0(8) . . . . no
O7 Mn2 N8 C56 -38.1(8) . . . . no
N5 Mn2 N8 C55 -120.8(8) . . . . no
N5 Mn2 N8 C56 54.2(8) . . . . no
N8 Mn2 N7 C53 -45.3(6) . . . . no
N7 Mn2 N8 C56 -134.6(8) . . . . no
N7 Mn2 N8 C55 50.4(7) . . . . no
Mn1 O1 C1 C12 -31.9(11) . . . . no
Mn1 O1 C1 C2 141.9(8) . . . . no
C4 O2 C3 C2 -7.9(16) . . . . no
C4 O2 C3 C10 172.0(11) . . . . no
C3 O2 C4 C5 -174.6(10) . . . . no
Mn1 O3 C24 C23 -44.2(15) . . . . no
Mn1 O3 C24 C25 143.7(8) . . . . no
C27 O4 C26 C33 -6.4(16) . . . . no
C27 O4 C26 C25 -179.7(10) . . . . no
C26 O4 C27 C28 -178.0(9) . . . . no
Mn2 O5 C35 C36 147.0(8) . . . . no
Mn2 O5 C35 C46 -34.6(13) . . . . no
C38 O6 C37 C36 168.9(9) . . . . no
C38 O6 C37 C44 -8.2(16) . . . . no
C37 O6 C38 C39 -175.8(9) . . . . no
Mn2 O7 C58 C59 153.0(8) . . . . no
Mn2 O7 C58 C57 -29.1(14) . . . . no
C63 O8 C60 C59 4.1(17) . . . . no
C63 O8 C60 C61 -174.4(12) . . . . no
C60 O8 C63 C64 174.3(11) . . . . no
Mn1 N1 C13 C12 5.5(14) . . . . no
C13 N1 C14 C15 109.2(9) . . . . no
C14 N1 C13 C12 -170.2(9) . . . . no
Mn1 N1 C14 C15 -66.7(9) . . . . no
Mn1 N2 C17 C18 -46.9(8) . . . . no
C16 N2 C17 C18 -170.4(8) . . . . no
Mn1 N2 C16 C15 62.8(9) . . . . no
C17 N2 C16 C15 179.3(8) . . . . no
Mn1 N3 C19 C20 65.5(8) . . . . no
Mn1 N3 C18 C17 -44.3(7) . . . . no
C19 N3 C18 C17 -170.2(7) . . . . no
C18 N3 C19 C20 -173.9(7) . . . . no
C21 N4 C22 C23 -168.2(10) . . . . no
C22 N4 C21 C20 102.3(10) . . . . no
Mn1 N4 C22 C23 -2.7(15) . . . . no
Mn1 N4 C21 C20 -63.6(9) . . . . no
Mn2 N5 C48 C49 -67.0(10) . . . . no
C47 N5 C48 C49 107.8(11) . . . . no
C48 N5 C47 C46 -169.3(11) . . . . no
Mn2 N5 C47 C46 5.2(17) . . . . no
C51 N6 C50 C49 -175.1(9) . . . . no
Mn2 N6 C50 C49 65.9(9) . . . . no
C50 N6 C51 C52 -168.9(9) . . . . no
Mn2 N6 C51 C52 -44.6(10) . . . . no
Mn2 N7 C52 C51 -42.9(9) . . . . no
C52 N7 C53 C54 -173.5(8) . . . . no
C53 N7 C52 C51 -171.9(9) . . . . no
Mn2 N7 C53 C54 61.9(9) . . . . no
Mn2 N8 C55 C54 -65.1(10) . . . . no
C55 N8 C56 C57 -166.4(9) . . . . no
C56 N8 C55 C54 119.7(9) . . . . no
Mn2 N8 C56 C57 18.2(13) . . . . no
C12 C1 C2 C3 -4.5(15) . . . . no
C2 C1 C12 C11 8.0(14) . . . . no
O1 C1 C12 C11 -178.7(8) . . . . no
O1 C1 C12 C13 -7.6(15) . . . . no
O1 C1 C2 C3 -177.8(8) . . . . no
C2 C1 C12 C13 179.1(10) . . . . no
C1 C2 C3 C10 -0.3(14) . . . . no
C1 C2 C3 O2 179.6(9) . . . . no
O2 C3 C10 C11 -179.0(9) . . . . no
C2 C3 C10 C11 0.9(14) . . . . no
O2 C4 C5 C6 77.3(15) . . . . no
C4 C5 C6 C7 178.0(12) . . . . no
C5 C6 C7 C8 170.5(13) . . . . no
C6 C7 C8 C9 179.3(11) . . . . no
C3 C10 C11 C12 3.1(15) . . . . no
C10 C11 C12 C1 -7.1(13) . . . . no
C10 C11 C12 C13 -179.0(9) . . . . no
C1 C12 C13 N1 20.7(16) . . . . no
C11 C12 C13 N1 -168.6(9) . . . . no
N1 C14 C15 C16 64.4(10) . . . . no
C14 C15 C16 N2 -67.0(11) . . . . no
N2 C17 C18 N3 64.1(9) . . . . no
N3 C19 C20 C21 -66.0(9) . . . . no
C19 C20 C21 N4 64.9(10) . . . . no
N4 C22 C23 C24 18.7(18) . . . . no
N4 C22 C23 C34 -163.0(11) . . . . no
C22 C23 C24 O3 4.1(17) . . . . no
C22 C23 C24 C25 176.1(10) . . . . no
C24 C23 C34 C33 2.8(18) . . . . no
C22 C23 C34 C33 -175.5(11) . . . . no
C34 C23 C24 O3 -174.2(11) . . . . no
C34 C23 C24 C25 -2.3(18) . . . . no
O3 C24 C25 C26 171.6(10) . . . . no
C23 C24 C25 C26 -1.2(17) . . . . no
C24 C25 C26 O4 177.8(10) . . . . no
C24 C25 C26 C33 4.0(17) . . . . no
O4 C26 C33 C34 -176.6(11) . . . . no
C25 C26 C33 C34 -3.6(17) . . . . no
O4 C27 C28 C29 53.8(13) . . . . no
C27 C28 C29 C30 -178.1(11) . . . . no
C28 C29 C30 C31 -179.9(11) . . . . no
C29 C30 C31 C32 -178.5(11) . . . . no
C26 C33 C34 C23 0.2(18) . . . . no
O5 C35 C36 C37 178.1(9) . . . . no
C46 C35 C36 C37 -0.2(16) . . . . no
O5 C35 C46 C45 -176.8(9) . . . . no
O5 C35 C46 C47 -1.7(17) . . . . no
C36 C35 C46 C45 1.5(16) . . . . no
C36 C35 C46 C47 176.5(11) . . . . no
C35 C36 C37 O6 -178.1(9) . . . . no
C35 C36 C37 C44 -0.7(16) . . . . no
O6 C37 C44 C45 177.3(11) . . . . no
C36 C37 C44 C45 0.3(16) . . . . no
O6 C38 C39 C40 165.5(8) . . . . no
C38 C39 C40 C41 -172.6(10) . . . . no
C39 C40 C41 C42 172.0(11) . . . . no
C40 C41 C42 C43 176.8(12) . . . . no
C37 C44 C45 C46 1.2(17) . . . . no
C44 C45 C46 C35 -1.9(16) . . . . no
C44 C45 C46 C47 -177.1(11) . . . . no
C35 C46 C47 N5 15.5(19) . . . . no
C45 C46 C47 N5 -169.9(11) . . . . no
N5 C48 C49 C50 61.9(11) . . . . no
C48 C49 C50 N6 -66.0(12) . . . . no
N6 C51 C52 N7 60.8(11) . . . . no
N7 C53 C54 C55 -66.1(12) . . . . no
C53 C54 C55 N8 62.1(11) . . . . no
N8 C56 C57 C58 12.3(17) . . . . no
N8 C56 C57 C62 -178.7(9) . . . . no
C56 C57 C58 O7 -8.6(18) . . . . no
C56 C57 C58 C59 169.3(11) . . . . no
C62 C57 C58 O7 -176.8(10) . . . . no
C62 C57 C58 C59 1.0(18) . . . . no
C56 C57 C62 C61 -173.3(10) . . . . no
C58 C57 C62 C61 -3.7(17) . . . . no
O7 C58 C59 C60 178.5(9) . . . . no
C57 C58 C59 C60 0.6(16) . . . . no
C58 C59 C60 O8 -178.3(10) . . . . no
C58 C59 C60 C61 0.3(15) . . . . no
O8 C60 C61 C62 175.4(11) . . . . no
C59 C60 C61 C62 -3.2(17) . . . . no
C60 C61 C62 C57 4.8(17) . . . . no
O8 C63 C64 C65 -177.5(13) . . . . no
C63 C64 C65 C66 -176.3(12) . . . . no
C64 C65 C66 C67 -159.8(13) . . . . no
C65 C66 C67 C68 169.8(12) . . . . no
