#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318204.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_4318204
loop_
_publ_author_name
'Guillem Aromí'
'Patrick Gamez'
'Olivier Roubeau'
'Paula Carrero Berzal'
'Huub Kooijman'
'Anthony L. Spek'
'Willem L. Driessen'
'Jan Reedijk'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
     Department of Crystal and Structural Chemistry
     Utrecht University
     Padualaan 8
     3584 CH Utrecht
     The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
 A Solvent-Controlled Switch of Manganese Complex Assemblies with a
 β-Diketonate-Based Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3673
_journal_page_last               3683
_journal_paper_doi               10.1021/ic0200491
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C54 H42 Mn2 N4 O10'
_chemical_formula_sum            'C54 H42 Mn2 N4 O10'
_chemical_formula_weight         1016.80
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Dec 19 16:47:48 2001'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                94.584(10)
_cell_angle_beta                 108.001(10)
_cell_angle_gamma                100.489(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4178(10)
_cell_length_b                   10.7732(12)
_cell_length_c                   15.0188(15)
_cell_measurement_reflns_used    451
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1409.8(3)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27073
_diffrn_reflns_reduction_process
;
  ?
;
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fₒ²)+(0.0616P)²] where P=(Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4965
_reflns_number_total             6417
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0200491.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_hydrogens' value 'geom ' changed
to 'geom' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'direct ' changed
to 'direct' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_secondary' value 'difmap ' changed
to 'difmap' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'mixed ' changed
to 'mixed' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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 0.45953(3) 0.42835(2) 0.32068(2) 1.000 0.0246(1) . .
O11 O Uani 0.45439(14) 0.53041(10) 0.22012(8) 1.000 0.0284(4) . .
O12 O Uani 0.41009(13) 0.56330(10) 0.39060(7) 1.000 0.0244(3) . .
O21 O Uani 0.53544(13) 0.66181(10) 0.57837(8) 1.000 0.0249(4) . .
O31 O Uani 0.49371(14) 0.70579(11) 0.74743(8) 1.000 0.0302(4) . .
O32 O Uani 0.41381(19) 0.88050(13) 0.77255(9) 1.000 0.0493(5) . .
N51 N Uani 0.20051(18) 0.34952(14) 0.24686(10) 1.000 0.0346(5) . .
N61 N Uani 0.71357(17) 0.52664(14) 0.38512(10) 1.000 0.0307(5) . .
C13 C Uani 0.4737(2) 0.65375(15) 0.22849(12) 1.000 0.0273(5) . .
C14 C Uani 0.4682(2) 0.73041(16) 0.30647(12) 1.000 0.0308(5) . .
C15 C Uani 0.43148(19) 0.68232(16) 0.38192(11) 1.000 0.0251(5) . .
C22 C Uani 0.44950(18) 0.74725(15) 0.55184(11) 1.000 0.0237(5) . .
C23 C Uani 0.40674(19) 0.82208(15) 0.61646(12) 1.000 0.0258(5) . .
C24 C Uani 0.3279(2) 0.91765(16) 0.58536(12) 1.000 0.0288(5) . .
C25 C Uani 0.2902(2) 0.94218(15) 0.49298(12) 1.000 0.0274(5) . .
C26 C Uani 0.3302(2) 0.86703(16) 0.42941(12) 1.000 0.0287(5) . .
C27 C Uani 0.40587(19) 0.76813(15) 0.45603(11) 1.000 0.0248(5) . .
C28 C Uani 0.2018(2) 1.04423(18) 0.46168(14) 1.000 0.0369(6) . .
C33 C Uani 0.4398(2) 0.80395(16) 0.71832(12) 1.000 0.0309(6) . .
C41 C Uani 0.4975(2) 0.71014(16) 0.14576(12) 1.000 0.0299(6) . .
C42 C Uani 0.4542(2) 0.63129(17) 0.05858(12) 1.000 0.0340(6) . .
C43 C Uani 0.4756(2) 0.68227(19) -0.01942(13) 1.000 0.0395(6) . .
C44 C Uani 0.5393(2) 0.80971(19) -0.01188(13) 1.000 0.0415(7) . .
C45 C Uani 0.5820(2) 0.88723(18) 0.07336(14) 1.000 0.0407(7) . .
C46 C Uani 0.5612(2) 0.83830(17) 0.15175(13) 1.000 0.0364(6) . .
C52 C Uani 0.1360(3) 0.2329(2) 0.25315(16) 1.000 0.0552(8) . .
C53 C Uani -0.0210(3) 0.1859(3) 0.21961(17) 1.000 0.0692(9) . .
C54 C Uani -0.1151(3) 0.2601(3) 0.17498(18) 1.000 0.0630(9) . .
C55 C Uani -0.0484(3) 0.3800(3) 0.1660(2) 1.000 0.0732(10) . .
C56 C Uani 0.1073(2) 0.4217(2) 0.20302(18) 1.000 0.0548(8) . .
C62 C Uani 0.7739(2) 0.58017(17) 0.47551(13) 1.000 0.0340(6) . .
C63 C Uani 0.9239(2) 0.64694(18) 0.51476(15) 1.000 0.0427(7) . .
C64 C Uani 1.0155(2) 0.6587(2) 0.46028(17) 1.000 0.0471(7) . .
C65 C Uani 0.9554(3) 0.6041(3) 0.36712(18) 1.000 0.0594(9) . .
C66 C Uani 0.8040(2) 0.5392(2) 0.33176(15) 1.000 0.0494(8) . .
H14 H Uiso 0.49080 0.82030 0.30810 1.000 0.0370 calc R
H24 H Uiso 0.29950 0.96730 0.62950 1.000 0.0350 calc R
H26 H Uiso 0.30570 0.88300 0.36570 1.000 0.0340 calc R
H28A H Uiso 0.16000 1.07070 0.51060 1.000 0.0550 calc R
H28B H Uiso 0.11780 1.01010 0.40240 1.000 0.0550 calc R
H28C H Uiso 0.27030 1.11800 0.45190 1.000 0.0550 calc R
H42 H Uiso 0.41030 0.54310 0.05300 1.000 0.0410 calc R
H43 H Uiso 0.44610 0.62880 -0.07840 1.000 0.0470 calc R
H44 H Uiso 0.55380 0.84410 -0.06550 1.000 0.0500 calc R
H45 H Uiso 0.62610 0.97520 0.07840 1.000 0.0490 calc R
H46 H Uiso 0.59090 0.89290 0.21030 1.000 0.0440 calc R
H52 H Uiso 0.20000 0.17840 0.28200 1.000 0.0660 calc R
H53 H Uiso -0.06270 0.10210 0.22780 1.000 0.0830 calc R
H54 H Uiso -0.22290 0.22970 0.15100 1.000 0.0760 calc R
H55 H Uiso -0.10980 0.43430 0.13410 1.000 0.0880 calc R
H56 H Uiso 0.15110 0.50610 0.19720 1.000 0.0660 calc R
H62 H Uiso 0.71120 0.57200 0.51450 1.000 0.0410 calc R
H63 H Uiso 0.96260 0.68430 0.57940 1.000 0.0510 calc R
H64 H Uiso 1.11910 0.70380 0.48610 1.000 0.0570 calc R
H65 H Uiso 1.01690 0.61080 0.32740 1.000 0.0710 calc R
H66 H Uiso 0.76290 0.50210 0.26710 1.000 0.0590 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O11 Mn1 O12 89.65(5) . . . yes
O11 Mn1 N51 87.69(5) . . . yes
O11 Mn1 N61 86.23(5) . . . yes
O11 Mn1 O21 176.83(5) . . 2_666 yes
O11 Mn1 O31 90.95(5) . . 2_666 yes
O12 Mn1 N51 88.17(5) . . . yes
O12 Mn1 N61 89.23(5) . . . yes
O12 Mn1 O21 87.27(5) . . 2_666 yes
O12 Mn1 O31 179.22(5) . . 2_666 yes
N51 Mn1 N61 173.41(5) . . . yes
O21 Mn1 N51 92.94(5) 2_666 . . yes
O31 Mn1 N51 91.36(6) 2_666 . . yes
O21 Mn1 N61 92.99(5) 2_666 . . yes
O31 Mn1 N61 91.31(6) 2_666 . . yes
O21 Mn1 O31 92.14(5) 2_666 . 2_666 yes
Mn1 O11 C13 125.99(11) . . . yes
Mn1 O12 C15 127.50(11) . . . yes
Mn1 O21 C22 125.52(11) 2_666 . . yes
Mn1 O31 C33 129.93(11) 2_666 . . yes
Mn1 N51 C52 120.69(15) . . . yes
Mn1 N51 C56 122.34(13) . . . yes
C52 N51 C56 116.7(2) . . . yes
Mn1 N61 C62 121.32(13) . . . yes
Mn1 N61 C66 120.98(12) . . . yes
C62 N61 C66 117.56(17) . . . yes
O11 C13 C14 124.34(16) . . . yes
O11 C13 C41 114.65(15) . . . yes
C14 C13 C41 120.98(15) . . . no
C13 C14 C15 123.70(16) . . . no
O12 C15 C14 123.48(15) . . . yes
O12 C15 C27 115.63(14) . . . yes
C14 C15 C27 120.80(15) . . . no
O21 C22 C23 122.53(14) . . . yes
O21 C22 C27 118.91(15) . . . yes
C23 C22 C27 118.48(15) . . . no
C22 C23 C24 119.51(15) . . . no
C22 C23 C33 123.10(15) . . . no
C24 C23 C33 117.39(16) . . . no
C23 C24 C25 122.44(17) . . . no
C24 C25 C26 117.83(16) . . . no
C24 C25 C28 120.82(16) . . . no
C26 C25 C28 121.29(16) . . . no
C25 C26 C27 122.18(16) . . . no
C15 C27 C22 121.12(15) . . . no
C15 C27 C26 119.35(14) . . . no
C22 C27 C26 119.45(15) . . . no
O31 C33 O32 120.92(16) . . . yes
O31 C33 C23 119.58(15) . . . yes
O32 C33 C23 119.49(16) . . . yes
C13 C41 C42 119.07(15) . . . no
C13 C41 C46 122.17(16) . . . no
C42 C41 C46 118.76(16) . . . no
C41 C42 C43 119.87(17) . . . no
C42 C43 C44 120.42(17) . . . no
C43 C44 C45 119.90(18) . . . no
C44 C45 C46 120.52(18) . . . no
C41 C46 C45 120.52(17) . . . no
N51 C52 C53 123.0(2) . . . yes
C52 C53 C54 119.8(3) . . . no
C53 C54 C55 117.4(3) . . . no
C54 C55 C56 119.8(3) . . . no
N51 C56 C55 123.2(2) . . . yes
N61 C62 C63 122.66(18) . . . yes
C62 C63 C64 119.5(2) . . . no
C63 C64 C65 118.7(2) . . . no
C64 C65 C66 119.1(2) . . . no
N61 C66 C65 122.5(2) . . . yes
C13 C14 H14 118.12 . . . no
C15 C14 H14 118.19 . . . no
C23 C24 H24 118.74 . . . no
C25 C24 H24 118.82 . . . no
C25 C26 H26 118.90 . . . no
C27 C26 H26 118.92 . . . no
C25 C28 H28A 109.48 . . . no
C25 C28 H28B 109.51 . . . no
C25 C28 H28C 109.50 . . . no
H28A C28 H28B 109.42 . . . no
H28A C28 H28C 109.41 . . . no
H28B C28 H28C 109.49 . . . no
C41 C42 H42 120.06 . . . no
C43 C42 H42 120.07 . . . no
C42 C43 H43 119.77 . . . no
C44 C43 H43 119.81 . . . no
C43 C44 H44 120.07 . . . no
C45 C44 H44 120.02 . . . no
C44 C45 H45 119.74 . . . no
C46 C45 H45 119.74 . . . no
C41 C46 H46 119.71 . . . no
C45 C46 H46 119.77 . . . no
N51 C52 H52 118.49 . . . no
C53 C52 H52 118.50 . . . no
C52 C53 H53 120.08 . . . no
C54 C53 H53 120.11 . . . no
C53 C54 H54 121.29 . . . no
C55 C54 H54 121.34 . . . no
C54 C55 H55 120.09 . . . no
C56 C55 H55 120.09 . . . no
N51 C56 H56 118.38 . . . no
C55 C56 H56 118.42 . . . no
N61 C62 H62 118.65 . . . no
C63 C62 H62 118.69 . . . no
C62 C63 H63 120.21 . . . no
C64 C63 H63 120.30 . . . no
C63 C64 H64 120.71 . . . no
C65 C64 H64 120.63 . . . no
C64 C65 H65 120.44 . . . no
C66 C65 H65 120.42 . . . no
N61 C66 H66 118.79 . . . no
C65 C66 H66 118.73 . . . 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 O11 1.9318(12) . . yes
Mn1 O12 1.9334(12) . . yes
Mn1 N51 2.3075(17) . . yes
Mn1 N61 2.2945(17) . . yes
Mn1 O21 1.8580(12) . 2_666 yes
Mn1 O31 1.8980(13) . 2_666 yes
O11 C13 1.2983(19) . . yes
O12 C15 1.285(2) . . yes
O21 C22 1.339(2) . . yes
O31 C33 1.304(2) . . yes
O32 C33 1.222(2) . . yes
N51 C52 1.316(3) . . yes
N51 C56 1.335(3) . . yes
N61 C62 1.333(2) . . yes
N61 C66 1.335(3) . . yes
C13 C14 1.398(2) . . no
C13 C41 1.485(2) . . no
C14 C15 1.394(2) . . no
C15 C27 1.495(2) . . no
C22 C23 1.410(2) . . no
C22 C27 1.418(2) . . no
C23 C24 1.404(2) . . no
C23 C33 1.500(2) . . no
C24 C25 1.382(2) . . no
C25 C26 1.385(3) . . no
C25 C28 1.516(3) . . no
C26 C27 1.404(2) . . no
C41 C42 1.403(2) . . no
C41 C46 1.385(3) . . no
C42 C43 1.387(3) . . no
C43 C44 1.375(3) . . no
C44 C45 1.374(3) . . no
C45 C46 1.381(3) . . no
C52 C53 1.387(4) . . no
C53 C54 1.360(4) . . no
C54 C55 1.366(4) . . no
C55 C56 1.370(4) . . no
C62 C63 1.381(3) . . no
C63 C64 1.357(3) . . no
C64 C65 1.372(4) . . no
C65 C66 1.383(4) . . no
C14 H14 0.9496 . . no
C24 H24 0.9498 . . no
C26 H26 0.9501 . . no
C28 H28A 0.9809 . . no
C28 H28B 0.9799 . . no
C28 H28C 0.9798 . . no
C42 H42 0.9505 . . no
C43 H43 0.9496 . . no
C44 H44 0.9496 . . no
C45 H45 0.9498 . . no
C46 H46 0.9502 . . no
C52 H52 0.9507 . . no
C53 H53 0.9502 . . no
C54 H54 0.9496 . . no
C55 H55 0.9502 . . no
C56 H56 0.9503 . . no
C62 H62 0.9499 . . no
C63 H63 0.9501 . . no
C64 H64 0.9497 . . no
C65 H65 0.9496 . . no
C66 H66 0.9497 . . 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 H62 3.3425 . 2_666 no
O12 O21 2.7351(15) . . no
O12 C62 3.333(2) . 2_666 no
O21 C62 3.294(2) . . no
O21 O12 2.7351(15) . . no
O32 C54 3.292(4) . 2_566 no
O32 C46 3.090(2) . 2_676 no
O32 C44 3.289(2) . 1_556 no
O32 C45 3.256(2) . 2_676 no
O11 H42 2.4336 . . no
O11 H56 2.7297 . . no
O11 H66 2.8500 . . no
O12 H62 2.8508 . . no
O12 H62 2.4886 . 2_666 no
O21 H52 2.8637 . 2_666 no
O21 H28C 2.8787 . 2_676 no
O21 H62 2.4520 . . no
O31 H44 2.9112 . 1_556 no
O32 H24 2.4305 . . no
O32 H44 2.4833 . 1_556 no
O32 H45 2.7831 . 2_676 no
O32 H46 2.4441 . 2_676 no
O32 H54 2.5840 . 2_566 no
C13 C66 3.511(3) . . no
C15 C62 3.511(3) . . no
C24 C64 3.567(3) . 1_455 no
C25 C64 3.516(3) . 1_455 no
C25 C26 3.568(3) . 2_676 no
C26 C25 3.568(3) . 2_676 no
C26 C64 3.554(3) . 1_455 no
C42 C43 3.596(3) . 2_665 no
C42 C42 3.588(3) . 2_665 no
C43 C42 3.596(3) . 2_665 no
C44 O32 3.289(2) . 1_554 no
C45 O32 3.256(2) . 2_676 no
C46 O32 3.090(2) . 2_676 no
C54 O32 3.292(4) . 2_566 no
C62 O12 3.333(2) . 2_666 no
C62 O21 3.294(2) . . no
C62 C64 3.544(3) . 2_766 no
C62 C15 3.511(3) . . no
C63 C64 3.472(3) . 2_766 no
C63 C65 3.520(4) . 2_766 no
C64 C24 3.567(3) . 1_655 no
C64 C26 3.554(3) . 1_655 no
C64 C25 3.516(3) . 1_655 no
C64 C63 3.472(3) . 2_766 no
C64 C62 3.544(3) . 2_766 no
C65 C63 3.520(4) . 2_766 no
C66 C13 3.511(3) . . no
C13 H56 3.0365 . . no
C14 H26 2.7128 . . no
C14 H46 2.6805 . . no
C22 H64 2.8937 . 1_455 no
C22 H28C 2.7900 . 2_676 no
C23 H64 2.8039 . 1_455 no
C24 H64 2.7178 . 1_455 no
C24 H14 3.0463 . 2_676 no
C25 H64 2.7478 . 1_455 no
C26 H14 2.7739 . . no
C26 H64 2.7897 . 1_455 no
C27 H28C 2.9117 . 2_676 no
C27 H64 2.8462 . 1_455 no
C33 H44 3.0550 . 1_556 no
C43 H54 2.9467 . 2_565 no
C43 H42 2.8971 . 2_665 no
C44 H54 2.9958 . 2_565 no
C44 H45 3.0849 . 2_675 no
C46 H14 2.6419 . . no
C52 H63 3.0609 . 2_666 no
C53 H63 3.0642 . 2_666 no
C55 H66 3.0649 . 1_455 no
C56 H65 3.0612 . 1_455 no
H14 C26 2.7739 . . no
H14 C46 2.6419 . . no
H14 H26 2.3475 . . no
H14 H46 2.1045 . . no
H14 C24 3.0463 . 2_676 no
H24 O32 2.4305 . . no
H24 H28A 2.3572 . . no
H24 H46 2.5382 . 2_676 no
H26 C14 2.7128 . . no
H26 H14 2.3475 . . no
H26 H28B 2.5835 . . no
H28A H24 2.3572 . . no
H28B H26 2.5835 . . no
H28C H52 2.5983 . 1_565 no
H28C O21 2.8787 . 2_676 no
H28C C22 2.7900 . 2_676 no
H28C C27 2.9117 . 2_676 no
H42 O11 2.4336 . . no
H42 C43 2.8971 . 2_665 no
H42 H43 2.4718 . 2_665 no
H43 H42 2.4718 . 2_665 no
H44 O31 2.9112 . 1_554 no
H44 O32 2.4833 . 1_554 no
H44 C33 3.0550 . 1_554 no
H45 O32 2.7831 . 2_676 no
H45 C44 3.0849 . 2_675 no
H46 C14 2.6805 . . no
H46 H14 2.1045 . . no
H46 O32 2.4441 . 2_676 no
H46 H24 2.5382 . 2_676 no
H52 H28C 2.5983 . 1_545 no
H52 O21 2.8637 . 2_666 no
H54 O32 2.5840 . 2_566 no
H54 C43 2.9467 . 2_565 no
H54 C44 2.9958 . 2_565 no
H56 O11 2.7297 . . no
H56 C13 3.0365 . . no
H62 O12 2.8508 . . no
H62 O21 2.4520 . . no
H62 Mn1 3.3425 . 2_666 no
H62 O12 2.4886 . 2_666 no
H63 C52 3.0609 . 2_666 no
H63 C53 3.0642 . 2_666 no
H64 C22 2.8937 . 1_655 no
H64 C23 2.8039 . 1_655 no
H64 C24 2.7178 . 1_655 no
H64 C25 2.7478 . 1_655 no
H64 C26 2.7897 . 1_655 no
H64 C27 2.8462 . 1_655 no
H65 C56 3.0612 . 1_655 no
H66 O11 2.8500 . . no
H66 C55 3.0649 . 1_655 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
C44 H44 O32 0.9496 2.4833 3.289(2) 142.67 1_554 yes
C46 H46 O32 0.9502 2.4441 3.090(2) 125.14 2_676 yes
C54 H54 O32 0.9496 2.5840 3.292(4) 131.63 2_566 yes
C62 H62 O21 0.9499 2.4520 3.294(2) 147.64 . yes
C62 H62 O12 0.9499 2.4886 3.333(2) 148.12 2_666 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
O12 Mn1 O11 C13 23.14(16) . . . . no
N51 Mn1 O11 C13 111.32(16) . . . . no
N61 Mn1 O11 C13 -66.11(15) . . . . no
O31 Mn1 O11 C13 -157.35(16) 2_666 . . . no
O11 Mn1 O12 C15 -22.65(14) . . . . no
N51 Mn1 O12 C15 -110.35(14) . . . . no
N61 Mn1 O12 C15 63.59(14) . . . . no
O21 Mn1 O12 C15 156.62(14) 2_666 . . . no
O11 Mn1 N51 C52 149.28(16) . . . . no
O11 Mn1 N51 C56 -36.45(16) . . . . no
O12 Mn1 N51 C52 -121.00(16) . . . . no
O12 Mn1 N51 C56 53.27(16) . . . . no
O21 Mn1 N51 C52 -33.83(17) 2_666 . . . no
O21 Mn1 N51 C56 140.44(16) 2_666 . . . no
O31 Mn1 N51 C52 58.39(16) 2_666 . . . no
O31 Mn1 N51 C56 -127.34(16) 2_666 . . . no
O11 Mn1 N61 C62 129.77(14) . . . . no
O11 Mn1 N61 C66 -45.97(15) . . . . no
O12 Mn1 N61 C62 40.07(14) . . . . no
O12 Mn1 N61 C66 -135.68(15) . . . . no
O21 Mn1 N61 C62 -47.15(14) 2_666 . . . no
O21 Mn1 N61 C66 137.10(15) 2_666 . . . no
O31 Mn1 N61 C62 -139.36(14) 2_666 . . . no
O31 Mn1 N61 C66 44.89(15) 2_666 . . . no
O12 Mn1 O21 C22 -150.71(13) . . 2_666 2_666 no
N51 Mn1 O21 C22 121.27(13) . . 2_666 2_666 no
N61 Mn1 O21 C22 -61.63(13) . . 2_666 2_666 no
O11 Mn1 O31 C33 163.81(16) . . 2_666 2_666 no
N51 Mn1 O31 C33 -108.47(16) . . 2_666 2_666 no
N61 Mn1 O31 C33 77.56(16) . . 2_666 2_666 no
Mn1 O11 C13 C14 -14.7(3) . . . . no
Mn1 O11 C13 C41 167.40(12) . . . . no
Mn1 O12 C15 C14 13.0(3) . . . . no
Mn1 O12 C15 C27 -170.36(11) . . . . no
Mn1 O21 C22 C23 29.7(2) 2_666 . . . no
Mn1 O21 C22 C27 -153.51(12) 2_666 . . . no
Mn1 O31 C33 O32 178.65(14) 2_666 . . . no
Mn1 O31 C33 C23 -0.3(3) 2_666 . . . no
Mn1 N51 C52 C53 172.36(18) . . . . no
C56 N51 C52 C53 -2.2(3) . . . . no
Mn1 N51 C56 C55 -174.1(2) . . . . no
C52 N51 C56 C55 0.4(3) . . . . no
Mn1 N61 C62 C63 -175.81(14) . . . . no
C66 N61 C62 C63 0.1(3) . . . . no
Mn1 N61 C66 C65 176.31(19) . . . . no
C62 N61 C66 C65 0.4(3) . . . . no
O11 C13 C14 C15 -4.3(3) . . . . no
C41 C13 C14 C15 173.50(18) . . . . no
O11 C13 C41 C42 18.4(3) . . . . no
O11 C13 C41 C46 -161.57(18) . . . . no
C14 C13 C41 C42 -159.57(19) . . . . no
C14 C13 C41 C46 20.4(3) . . . . no
C13 C14 C15 O12 5.3(3) . . . . no
C13 C14 C15 C27 -171.19(18) . . . . no
O12 C15 C27 C22 37.8(2) . . . . no
C14 C15 C27 C22 -145.42(18) . . . . no
C14 C15 C27 C26 37.9(3) . . . . no
O12 C15 C27 C26 -138.87(17) . . . . no
O21 C22 C23 C24 174.43(16) . . . . no
O21 C22 C23 C33 -6.3(3) . . . . no
C27 C22 C23 C33 176.88(16) . . . . no
O21 C22 C27 C15 10.3(3) . . . . no
C27 C22 C23 C24 -2.4(3) . . . . no
C23 C22 C27 C26 3.9(3) . . . . no
O21 C22 C27 C26 -173.07(16) . . . . no
C23 C22 C27 C15 -172.81(16) . . . . no
C24 C23 C33 O32 -8.3(3) . . . . no
C22 C23 C24 C25 -0.2(3) . . . . no
C33 C23 C24 C25 -179.48(17) . . . . no
C22 C23 C33 O31 -8.6(3) . . . . no
C22 C23 C33 O32 172.42(18) . . . . no
C24 C23 C33 O31 170.69(17) . . . . no
C23 C24 C25 C28 178.59(17) . . . . no
C23 C24 C25 C26 1.2(3) . . . . no
C24 C25 C26 C27 0.3(3) . . . . no
C28 C25 C26 C27 -177.01(17) . . . . no
C25 C26 C27 C22 -2.9(3) . . . . no
C25 C26 C27 C15 173.82(17) . . . . no
C13 C41 C42 C43 -179.97(19) . . . . no
C46 C41 C42 C43 0.0(3) . . . . no
C13 C41 C46 C45 179.80(19) . . . . no
C42 C41 C46 C45 -0.2(3) . . . . no
C41 C42 C43 C44 0.1(3) . . . . no
C42 C43 C44 C45 0.0(3) . . . . no
C43 C44 C45 C46 -0.1(3) . . . . no
C44 C45 C46 C41 0.3(3) . . . . no
N51 C52 C53 C54 2.3(4) . . . . no
C52 C53 C54 C55 -0.5(4) . . . . no
C53 C54 C55 C56 -1.3(4) . . . . no
C54 C55 C56 N51 1.4(4) . . . . no
N61 C62 C63 C64 -0.5(3) . . . . no
C62 C63 C64 C65 0.4(3) . . . . no
C63 C64 C65 C66 0.1(4) . . . . no
C64 C65 C66 N61 -0.5(4) . . . . no
