#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306725.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_4306725
loop_
_publ_author_name
'Alan Ferguson'
'Amiera Darwish'
'Kristoffer Graham'
'Marc Schmidtmann'
'Andrew Parkin'
'Mark Murrie'
_publ_contact_author_address
;     Department of Chemistry
      University of Glasgow
      Glasgow G12 8QQ
      UK
;
_publ_contact_author_email       M.Murrie@chem.gla.ac.uk
_publ_contact_author_fax         44(141)3304888
_publ_contact_author_name        'Mark Murrie'
_publ_contact_author_phone       44(141)3304486
_publ_section_title
;
Bis-Tris Propane as a New Polydentate Linker in the Synthesis of Iron(III)
and Manganese(II/III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9742
_journal_page_last               9744
_journal_paper_doi               10.1021/ic8015386
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C50 H94 Mn6 N4 O28'
_chemical_formula_sum            'C50 H94 Mn6 N4 O28'
_chemical_formula_weight         1528.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-04-02
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 98.148(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3014(5)
_cell_length_b                   13.7756(6)
_cell_length_c                   19.5216(8)
_cell_measurement_reflns_used    7291
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3274.7(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    Mercury
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker APEX2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52798
_diffrn_reflns_theta_full        30.465
_diffrn_reflns_theta_max         30.465
_diffrn_reflns_theta_min         1.815
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9937
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001353
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 41.8 62.0 29.9 7.58 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1377
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1377
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6449
_reflns_number_total             9937
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0622
_oxford_refine_ls_scale          0.2994(2)
_oxford_reflns_number_all        9937
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'AFR2091_a in P2(1)/n'
_cod_data_source_file            ic8015386_si_001_2.cif
_cod_data_source_block           1
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4306725
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
H14 H 0.071(4) 0.128(3) 0.042(2) 0.0500 1.0000 Uiso D . . . . . .
H21 H 0.064(3) -0.076(4) -0.165(2) 0.0500 1.0000 Uiso D . . . . . .
H29 H 0.257(3) 0.071(3) -0.154(3) 0.0500 1.0000 Uiso D . . . . . .
H33 H 0.369(3) 0.241(4) -0.159(3) 0.0500 1.0000 Uiso D . . . . . .
H38 H 0.593(5) 0.4458(15) 0.133(3) 0.0500 1.0000 Uiso D . . . . . .
H46 H 0.429(4) 0.415(4) -0.2124(11) 0.0500 1.0000 Uiso D . . . . . .
C1 C 0.0834(3) 0.2785(3) -0.21580(16) 0.0256 1.0000 Uani . . . . . . .
C2 C 0.1410(2) 0.2950(2) -0.14328(15) 0.0194 1.0000 Uani . . . . . . .
C3 C 0.1433(3) 0.3896(2) -0.11629(17) 0.0255 1.0000 Uani . . . . . . .
C4 C 0.1861(3) 0.4175(2) -0.04861(17) 0.0256 1.0000 Uani . . . . . . .
C5 C 0.1862(5) 0.5244(3) -0.0302(2) 0.0443 1.0000 Uani . . . . . . .
C6 C -0.0178(3) 0.2097(3) -0.0138(2) 0.0325 1.0000 Uani . . . . . . .
C7 C 0.1836(3) 0.2943(3) 0.15178(18) 0.0298 1.0000 Uani . . . . . . .
C8 C 0.2571(2) 0.2063(2) 0.16123(15) 0.0186 1.0000 Uani . . . . . . .
C9 C 0.2810(3) 0.1677(2) 0.22739(15) 0.0205 1.0000 Uani . . . . . . .
C10 C 0.3572(3) 0.0548(3) 0.32192(16) 0.0271 1.0000 Uani . . . . . . .
C11 C 0.3449(2) 0.0844(2) 0.24652(15) 0.0198 1.0000 Uani . . . . . . .
C12 C 0.4649(2) 0.2969(2) -0.04766(14) 0.0162 1.0000 Uani . . . . . . .
C13 C 0.5121(2) 0.2718(2) -0.11428(14) 0.0149 1.0000 Uani . . . . . . .
C14 C 0.6143(2) 0.2074(2) -0.09737(15) 0.0163 1.0000 Uani . . . . . . .
C15 C 0.5412(2) 0.3660(2) -0.14956(15) 0.0182 1.0000 Uani . . . . . . .
C16 C 0.4791(3) 0.3571(3) 0.12379(19) 0.0313 1.0000 Uani . . . . . . .
C17 C 0.4470(2) 0.1811(2) -0.22392(14) 0.0171 1.0000 Uani . . . . . . .
C18 C 0.3503(2) 0.1200(2) -0.25707(14) 0.0171 1.0000 Uani . . . . . . .
C19 C 0.3377(2) 0.0227(2) -0.22175(14) 0.0169 1.0000 Uani . . . . . . .
C20 C 0.2856(2) -0.0548(2) -0.11508(13) 0.0138 1.0000 Uani . . . . . . .
C21 C 0.2402(2) -0.0200(2) -0.05035(13) 0.0142 1.0000 Uani . . . . . . .
C22 C 0.2035(2) -0.1252(2) -0.15610(15) 0.0174 1.0000 Uani . . . . . . .
C23 C 0.3956(2) -0.1087(2) -0.09570(14) 0.0148 1.0000 Uani . . . . . . .
C24 C 0.9004(4) 0.0678(3) -0.1982(2) 0.0421 1.0000 Uani . . . . . . .
C25 C 0.8836(3) 0.0121(2) -0.13441(16) 0.0200 1.0000 Uani . . . . . . .
N1 N 0.4270(2) 0.21323(18) -0.15507(12) 0.0150 1.0000 Uani D . . . . . .
N2 N 0.30772(19) 0.03436(18) -0.15168(12) 0.0139 1.0000 Uani D . . . . . .
O1 O 0.2253(2) 0.36040(17) -0.00040(12) 0.0242 1.0000 Uani . . . . . . .
O2 O 0.18233(19) 0.22017(17) -0.11182(11) 0.0216 1.0000 Uani . . . . . . .
O3 O 0.08215(19) 0.16176(19) 0.00924(13) 0.0265 1.0000 Uani D . . . . . .
O4 O 0.44504(19) 0.42216(16) -0.17167(11) 0.0206 1.0000 Uani D . . . . . .
O5 O 0.5892(3) 0.3879(2) 0.1266(2) 0.0471 1.0000 Uani D . . . . . .
O6 O 0.41600(16) 0.21520(14) -0.02035(10) 0.0137 1.0000 Uani . . . . . . .
O7 O 0.58504(16) 0.11474(14) -0.07516(10) 0.0145 1.0000 Uani . . . . . . .
O8 O 0.29236(18) 0.17265(15) 0.10679(10) 0.0175 1.0000 Uani . . . . . . .
O9 O 0.39206(18) 0.03303(17) 0.20617(11) 0.0206 1.0000 Uani . . . . . . .
O10 O 0.30696(16) 0.05599(14) -0.01606(10) 0.0128 1.0000 Uani . . . . . . .
O11 O 0.47997(15) -0.04449(14) -0.06679(10) 0.0131 1.0000 Uani . . . . . . .
O12 O 0.10892(17) -0.07720(18) -0.19005(11) 0.0200 1.0000 Uani D . . . . . .
O13 O 0.80196(18) 0.03328(17) -0.10542(12) 0.0228 1.0000 Uani . . . . . . .
O14 O 0.95187(19) -0.05389(19) -0.11392(12) 0.0249 1.0000 Uani . . . . . . .
Mn1 Mn 0.24600(4) 0.20901(3) -0.00436(2) 0.0157 1.0000 Uani . . . . . . .
Mn2 Mn 0.43842(3) 0.09043(3) -0.05765(2) 0.0116 1.0000 Uani . . . . . . .
Mn3 Mn 0.64601(3) -0.02565(3) -0.09614(2) 0.0129 1.0000 Uani . . . . . . .
H11 H 0.1200 0.2302 -0.2393 0.0307 1.0000 Uiso R . . . . . .
H12 H 0.0791 0.3380 -0.2415 0.0307 1.0000 Uiso R . . . . . .
H13 H 0.0095 0.2559 -0.2132 0.0307 1.0000 Uiso R . . . . . .
H31 H 0.1134 0.4388 -0.1463 0.0312 1.0000 Uiso R . . . . . .
H51 H 0.1790 0.5327 0.0178 0.0528 1.0000 Uiso R . . . . . .
H52 H 0.2543 0.5542 -0.0387 0.0528 1.0000 Uiso R . . . . . .
H53 H 0.1267 0.5579 -0.0577 0.0528 1.0000 Uiso R . . . . . .
H71 H 0.2155 0.3417 0.1248 0.0362 1.0000 Uiso R . . . . . .
H72 H 0.1723 0.3222 0.1957 0.0362 1.0000 Uiso R . . . . . .
H73 H 0.1137 0.2762 0.1265 0.0362 1.0000 Uiso R . . . . . .
H91 H 0.2520 0.2003 0.2628 0.0251 1.0000 Uiso R . . . . . .
H101 H 0.4109 0.0034 0.3309 0.0327 1.0000 Uiso R . . . . . .
H102 H 0.3803 0.1087 0.3509 0.0327 1.0000 Uiso R . . . . . .
H103 H 0.2877 0.0307 0.3330 0.0327 1.0000 Uiso R . . . . . .
H121 H 0.5231 0.3214 -0.0141 0.0196 1.0000 Uiso R . . . . . .
H122 H 0.4106 0.3477 -0.0576 0.0196 1.0000 Uiso R . . . . . .
H141 H 0.6510 0.2004 -0.1381 0.0200 1.0000 Uiso R . . . . . .
H142 H 0.6647 0.2388 -0.0614 0.0200 1.0000 Uiso R . . . . . .
H171 H 0.4556 0.2363 -0.2537 0.0213 1.0000 Uiso R . . . . . .
H172 H 0.5131 0.1430 -0.2187 0.0213 1.0000 Uiso R . . . . . .
H181 H 0.3618 0.1061 -0.3043 0.0203 1.0000 Uiso R . . . . . .
H182 H 0.2826 0.1566 -0.2583 0.0203 1.0000 Uiso R . . . . . .
H211 H 0.2379 -0.0750 -0.0198 0.0171 1.0000 Uiso R . . . . . .
H212 H 0.1665 0.0050 -0.0644 0.0171 1.0000 Uiso R . . . . . .
H221 H 0.2401 -0.1576 -0.1915 0.0204 1.0000 Uiso R . . . . . .
H222 H 0.1821 -0.1738 -0.1255 0.0204 1.0000 Uiso R . . . . . .
H231 H 0.4167 -0.1391 -0.1369 0.0174 1.0000 Uiso R . . . . . .
H232 H 0.3861 -0.1593 -0.0619 0.0174 1.0000 Uiso R . . . . . .
H241 H 0.9743 0.0904 -0.1927 0.0535 1.0000 Uiso R . . . . . .
H242 H 0.8516 0.1229 -0.2036 0.0535 1.0000 Uiso R . . . . . .
H243 H 0.8870 0.0264 -0.2382 0.0535 1.0000 Uiso R . . . . . .
H151 H 0.5778 0.3509 -0.1898 0.0223 1.0000 Uiso R . . . . . .
H152 H 0.5903 0.4045 -0.1168 0.0223 1.0000 Uiso R . . . . . .
H191 H 0.4059 -0.0125 -0.2178 0.0204 1.0000 Uiso R . . . . . .
H192 H 0.2810 -0.0147 -0.2504 0.0204 1.0000 Uiso R . . . . . .
H61 H -0.0752 0.1635 -0.0266 0.0390 1.0000 Uiso R . . . . . .
H62 H -0.0380 0.2499 0.0230 0.0390 1.0000 Uiso R . . . . . .
H63 H -0.0104 0.2498 -0.0532 0.0390 1.0000 Uiso R . . . . . .
H161 H 0.4722 0.2916 0.1065 0.0377 1.0000 Uiso R . . . . . .
H162 H 0.4567 0.3592 0.1694 0.0377 1.0000 Uiso R . . . . . .
H163 H 0.4299 0.3988 0.0931 0.0377 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . H11 . 111.4 no
C2 . C1 . H12 . 110.2 no
H11 . C1 . H12 . 109.8 no
C2 . C1 . H13 . 108.6 no
H11 . C1 . H13 . 108.1 no
H12 . C1 . H13 . 108.7 no
C1 . C2 . C3 . 118.3(3) yes
C1 . C2 . O2 . 115.8(3) yes
C3 . C2 . O2 . 125.9(3) yes
C2 . C3 . C4 . 126.2(3) yes
C2 . C3 . H31 . 116.9 no
C4 . C3 . H31 . 116.9 no
C3 . C4 . C5 . 118.4(3) yes
C3 . C4 . O1 . 125.6(3) yes
C5 . C4 . O1 . 116.0(3) yes
C4 . C5 . H51 . 110.5 no
C4 . C5 . H52 . 110.1 no
H51 . C5 . H52 . 108.5 no
C4 . C5 . H53 . 111.1 no
H51 . C5 . H53 . 108.5 no
H52 . C5 . H53 . 108.1 no
O3 . C6 . H61 . 110.4 no
O3 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 108.6 no
O3 . C6 . H63 . 110.2 no
H61 . C6 . H63 . 108.8 no
H62 . C6 . H63 . 109.2 no
C8 . C7 . H71 . 109.2 no
C8 . C7 . H72 . 111.7 no
H71 . C7 . H72 . 109.8 no
C8 . C7 . H73 . 109.4 no
H71 . C7 . H73 . 107.5 no
H72 . C7 . H73 . 109.2 no
C7 . C8 . C9 . 117.8(3) yes
C7 . C8 . O8 . 117.0(3) yes
C9 . C8 . O8 . 125.2(3) yes
C8 . C9 . C11 . 126.5(3) yes
C8 . C9 . H91 . 116.7 no
C11 . C9 . H91 . 116.8 no
C11 . C10 . H101 . 110.2 no
C11 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 108.9 no
C11 . C10 . H103 . 109.8 no
H101 . C10 . H103 . 108.0 no
H102 . C10 . H103 . 109.4 no
C10 . C11 . C9 . 116.8(3) yes
C10 . C11 . O9 . 117.7(3) yes
C9 . C11 . O9 . 125.4(3) yes
C13 . C12 . O6 . 111.8(2) yes
C13 . C12 . H121 . 108.8 no
O6 . C12 . H121 . 109.8 no
C13 . C12 . H122 . 109.0 no
O6 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 108.0 no
C12 . C13 . C14 . 110.1(2) yes
C12 . C13 . C15 . 109.2(2) yes
C14 . C13 . C15 . 110.4(2) yes
C12 . C13 . N1 . 104.9(2) yes
C14 . C13 . N1 . 107.4(2) yes
C15 . C13 . N1 . 114.6(2) yes
C13 . C14 . O7 . 110.6(2) yes
C13 . C14 . H141 . 110.0 no
O7 . C14 . H141 . 109.2 no
C13 . C14 . H142 . 108.5 no
O7 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 108.3 no
C13 . C15 . O4 . 111.0(2) yes
C13 . C15 . H151 . 110.0 no
O4 . C15 . H151 . 109.1 no
C13 . C15 . H152 . 109.2 no
O4 . C15 . H152 . 108.3 no
H151 . C15 . H152 . 109.2 no
O5 . C16 . H161 . 109.4 no
O5 . C16 . H162 . 110.6 no
H161 . C16 . H162 . 109.1 no
O5 . C16 . H163 . 110.8 no
H161 . C16 . H163 . 108.6 no
H162 . C16 . H163 . 108.3 no
C18 . C17 . N1 . 109.4(2) yes
C18 . C17 . H171 . 108.8 no
N1 . C17 . H171 . 110.9 no
C18 . C17 . H172 . 109.9 no
N1 . C17 . H172 . 108.5 no
H171 . C17 . H172 . 109.2 no
C17 . C18 . C19 . 114.6(2) yes
C17 . C18 . H181 . 107.5 no
C19 . C18 . H181 . 107.1 no
C17 . C18 . H182 . 109.8 no
C19 . C18 . H182 . 109.1 no
H181 . C18 . H182 . 108.6 no
C18 . C19 . N2 . 112.2(2) yes
C18 . C19 . H191 . 109.6 no
N2 . C19 . H191 . 108.1 no
C18 . C19 . H192 . 108.3 no
N2 . C19 . H192 . 109.7 no
H191 . C19 . H192 . 108.9 no
C21 . C20 . C22 . 109.8(2) yes
C21 . C20 . C23 . 111.0(2) yes
C22 . C20 . C23 . 108.1(2) yes
C21 . C20 . N2 . 104.8(2) yes
C22 . C20 . N2 . 115.3(2) yes
C23 . C20 . N2 . 107.8(2) yes
C20 . C21 . O10 . 111.3(2) yes
C20 . C21 . H211 . 108.0 no
O10 . C21 . H211 . 110.5 no
C20 . C21 . H212 . 108.2 no
O10 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 110.1 no
C20 . C22 . O12 . 112.5(2) yes
C20 . C22 . H221 . 108.7 no
O12 . C22 . H221 . 108.1 no
C20 . C22 . H222 . 109.5 no
O12 . C22 . H222 . 109.7 no
H221 . C22 . H222 . 108.4 no
C20 . C23 . O11 . 111.4(2) yes
C20 . C23 . H231 . 109.4 no
O11 . C23 . H231 . 109.4 no
C20 . C23 . H232 . 108.8 no
O11 . C23 . H232 . 109.1 no
H231 . C23 . H232 . 108.8 no
C25 . C24 . H241 . 108.3 no
C25 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 108.9 no
C25 . C24 . H243 . 110.0 no
H241 . C24 . H243 . 109.6 no
H242 . C24 . H243 . 110.3 no
C24 . C25 . O13 . 117.9(3) yes
C24 . C25 . O14 . 117.8(3) yes
O13 . C25 . O14 . 124.3(3) yes
C17 . N1 . C13 . 117.6(2) yes
C17 . N1 . H33 . 108(4) no
C13 . N1 . H33 . 110(4) no
C17 . N1 . Mn2 . 119.12(18) yes
C13 . N1 . Mn2 . 90.01(15) yes
H33 . N1 . Mn2 . 111(4) no
C19 . N2 . C20 . 116.7(2) yes
C19 . N2 . H29 . 108(4) no
C20 . N2 . H29 . 111(4) no
C19 . N2 . Mn2 . 121.19(17) yes
C20 . N2 . Mn2 . 92.73(15) yes
H29 . N2 . Mn2 . 106(4) no
C4 . O1 . Mn1 . 128.5(2) yes
C2 . O2 . Mn1 . 126.8(2) yes
C6 . O3 . H14 . 106(4) no
C6 . O3 . Mn1 . 127.1(2) yes
H14 . O3 . Mn1 . 122(4) no
C15 . O4 . H46 . 108(4) no
C16 . O5 . H38 . 110(4) no
C12 . O6 . Mn1 . 123.93(17) yes
C12 . O6 . Mn2 . 118.79(16) yes
Mn1 . O6 . Mn2 . 102.45(9) yes
C14 . O7 . Mn2 . 120.11(17) yes
C14 . O7 . Mn3 . 130.43(16) yes
Mn2 . O7 . Mn3 . 103.97(9) yes
Mn3 2_655 O8 . C8 . 125.04(19) yes
Mn3 2_655 O8 . Mn1 . 99.25(8) yes
C8 . O8 . Mn1 . 130.86(19) yes
Mn3 2_655 O9 . C11 . 126.9(2) yes
Mn3 2_655 O10 . C21 . 111.96(15) yes
Mn3 2_655 O10 . Mn1 . 96.86(7) yes
C21 . O10 . Mn1 . 123.44(16) yes
Mn3 2_655 O10 . Mn2 . 109.72(9) yes
C21 . O10 . Mn2 . 115.61(15) yes
Mn1 . O10 . Mn2 . 96.93(8) yes
C23 . O11 . Mn2 2_655 112.83(15) yes
C23 . O11 . Mn2 . 116.49(16) yes
Mn2 2_655 O11 . Mn2 . 102.78(8) yes
C23 . O11 . Mn3 . 128.31(16) yes
Mn2 2_655 O11 . Mn3 . 91.28(7) yes
Mn2 . O11 . Mn3 . 100.14(8) yes
C22 . O12 . H21 . 108(4) no
C25 . O13 . Mn3 . 138.0(2) yes
O8 . Mn1 . O3 . 85.82(9) yes
O8 . Mn1 . O10 . 81.11(7) yes
O3 . Mn1 . O10 . 93.43(9) yes
O8 . Mn1 . O6 . 91.74(8) yes
O3 . Mn1 . O6 . 164.78(9) yes
O10 . Mn1 . O6 . 71.35(7) yes
O8 . Mn1 . O2 . 169.19(9) yes
O3 . Mn1 . O2 . 85.65(9) yes
O10 . Mn1 . O2 . 92.79(8) yes
O6 . Mn1 . O2 . 94.76(8) yes
O8 . Mn1 . O1 . 101.72(9) yes
O3 . Mn1 . O1 . 100.00(10) yes
O10 . Mn1 . O1 . 166.42(9) yes
O6 . Mn1 . O1 . 95.21(9) yes
O2 . Mn1 . O1 . 86.30(9) yes
O8 . Mn1 . Mn3 2_655 39.95(5) yes
O3 . Mn1 . Mn3 2_655 90.02(7) yes
O10 . Mn1 . Mn3 2_655 41.17(5) yes
O6 . Mn1 . Mn3 2_655 78.64(5) yes
O2 . Mn1 . Mn3 2_655 133.44(6) yes
O8 . Mn1 . Mn2 . 95.98(6) yes
O3 . Mn1 . Mn2 . 129.44(8) yes
O10 . Mn1 . Mn2 . 38.03(5) yes
O6 . Mn1 . Mn2 . 35.86(5) yes
O2 . Mn1 . Mn2 . 84.37(6) yes
O1 . Mn1 . Mn3 2_655 139.88(7) yes
O1 . Mn1 . Mn2 . 128.51(7) yes
Mn3 2_655 Mn1 . Mn2 . 63.373(13) yes
N2 . Mn2 . O10 . 74.71(8) yes
N2 . Mn2 . O11 . 77.14(8) yes
O10 . Mn2 . O11 . 92.84(8) yes
N2 . Mn2 . Mn1 . 88.07(6) yes
O10 . Mn2 . Mn1 . 45.04(6) yes
O11 . Mn2 . Mn1 . 137.86(6) yes
N2 . Mn2 . O7 . 117.91(8) yes
O10 . Mn2 . O7 . 165.27(8) yes
O11 . Mn2 . O7 . 83.34(8) yes
Mn1 . Mn2 . O7 . 137.34(6) yes
N2 . Mn2 . O6 . 117.89(8) yes
O10 . Mn2 . O6 . 83.55(8) yes
O11 . Mn2 . O6 . 162.58(8) yes
Mn1 . Mn2 . O6 . 41.69(6) yes
O7 . Mn2 . O6 . 95.84(9) yes
N2 . Mn2 . N1 . 71.31(8) yes
O10 . Mn2 . N1 . 120.60(8) yes
O11 . Mn2 . N1 . 123.86(8) yes
Mn1 . Mn2 . N1 . 86.42(6) yes
O7 . Mn2 . N1 . 72.69(8) yes
N2 . Mn2 . O11 2_655 140.86(7) yes
O10 . Mn2 . O11 2_655 77.56(7) yes
O11 . Mn2 . O11 2_655 77.22(8) yes
Mn1 . Mn2 . O11 2_655 91.52(4) yes
O7 . Mn2 . O11 2_655 87.72(7) yes
N2 . Mn2 . Mn3 2_655 109.50(6) yes
O10 . Mn2 . Mn3 2_655 37.61(6) yes
O11 . Mn2 . Mn3 2_655 87.00(6) yes
Mn1 . Mn2 . Mn3 2_655 60.936(12) yes
O7 . Mn2 . Mn3 2_655 127.74(6) yes
N2 . Mn2 . Mn3 . 97.52(6) yes
O10 . Mn2 . Mn3 . 135.08(6) yes
O11 . Mn2 . Mn3 . 43.05(6) yes
Mn1 . Mn2 . Mn3 . 174.197(18) yes
O7 . Mn2 . Mn3 . 40.47(6) yes
O6 . Mn2 . N1 . 71.84(8) yes
O6 . Mn2 . O11 2_655 85.36(7) yes
N1 . Mn2 . O11 2_655 147.73(7) yes
O6 . Mn2 . Mn3 2_655 79.73(6) yes
N1 . Mn2 . Mn3 2_655 147.00(6) yes
O11 2_655 Mn2 . Mn3 2_655 40.16(4) yes
O6 . Mn2 . Mn3 . 135.01(6) yes
N1 . Mn2 . Mn3 . 96.84(6) yes
O11 2_655 Mn2 . Mn3 . 83.16(4) yes
Mn3 2_655 Mn2 . Mn3 . 115.291(14) yes
O11 . Mn3 . O10 2_655 81.02(7) yes
O11 . Mn3 . O8 2_655 105.17(8) yes
O10 2_655 Mn3 . O8 2_655 82.76(7) yes
O11 . Mn3 . O9 2_655 100.14(8) yes
O10 2_655 Mn3 . O9 2_655 166.19(8) yes
O8 2_655 Mn3 . O9 2_655 83.66(8) yes
O11 . Mn3 . O7 . 72.21(7) yes
O10 2_655 Mn3 . O7 . 91.76(7) yes
O8 2_655 Mn3 . O7 . 174.29(8) yes
O9 2_655 Mn3 . O7 . 101.72(8) yes
O11 . Mn3 . O13 . 161.61(8) yes
O10 2_655 Mn3 . O13 . 92.52(8) yes
O8 2_655 Mn3 . O13 . 90.94(9) yes
O9 2_655 Mn3 . O13 . 90.25(9) yes
O7 . Mn3 . O13 . 90.93(8) yes
O11 . Mn3 . Mn2 . 36.81(5) yes
O10 2_655 Mn3 . Mn2 . 88.13(5) yes
O8 2_655 Mn3 . Mn2 . 141.96(6) yes
O9 2_655 Mn3 . Mn2 . 101.07(6) yes
O7 . Mn3 . Mn2 . 35.55(5) yes
O11 . Mn3 . Mn1 2_655 93.66(5) yes
O10 2_655 Mn3 . Mn1 2_655 41.97(5) yes
O8 2_655 Mn3 . Mn1 2_655 40.80(5) yes
O9 2_655 Mn3 . Mn1 2_655 124.38(6) yes
O7 . Mn3 . Mn1 2_655 133.68(6) yes
O11 . Mn3 . Mn2 2_655 48.56(5) yes
O10 2_655 Mn3 . Mn2 2_655 32.67(5) yes
O8 2_655 Mn3 . Mn2 2_655 89.68(6) yes
O9 2_655 Mn3 . Mn2 2_655 144.84(7) yes
O7 . Mn3 . Mn2 2_655 84.81(5) yes
O13 . Mn3 . Mn2 . 126.42(7) yes
O13 . Mn3 . Mn1 2_655 92.88(7) yes
Mn2 . Mn3 . Mn1 2_655 120.214(16) yes
O13 . Mn3 . Mn2 2_655 124.44(7) yes
Mn2 . Mn3 . Mn2 2_655 64.709(14) yes
Mn1 2_655 Mn3 . Mn2 2_655 55.691(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
H14 . O3 . 0.814(19) no
H21 . O12 . 0.794(19) no
H29 . N2 . 0.799(19) no
H33 . N1 . 0.803(19) no
H38 . O5 . 0.808(19) no
H46 . O4 . 0.797(19) no
C1 . C2 . 1.508(4) yes
C1 . H11 . 0.957 no
C1 . H12 . 0.958 no
C1 . H13 . 0.968 no
C2 . C3 . 1.405(5) yes
C2 . O2 . 1.269(4) yes
C3 . C4 . 1.405(5) yes
C3 . H31 . 0.936 no
C4 . C5 . 1.516(5) yes
C4 . O1 . 1.268(4) yes
C5 . H51 . 0.960 no
C5 . H52 . 0.968 no
C5 . H53 . 0.962 no
C6 . O3 . 1.412(4) yes
C6 . H61 . 0.957 no
C6 . H62 . 0.967 no
C6 . H63 . 0.963 no
C7 . C8 . 1.508(4) yes
C7 . H71 . 0.957 no
C7 . H72 . 0.968 no
C7 . H73 . 0.961 no
C8 . C9 . 1.389(4) yes
C8 . O8 . 1.290(3) yes
C9 . C11 . 1.411(4) yes
C9 . H91 . 0.936 no
C10 . C11 . 1.514(4) yes
C10 . H101 . 0.968 no
C10 . H102 . 0.952 no
C10 . H103 . 0.970 no
C11 . O9 . 1.260(4) yes
C12 . C13 . 1.537(4) yes
C12 . O6 . 1.415(3) yes
C12 . H121 . 0.960 no
C12 . H122 . 0.969 no
C13 . C14 . 1.536(4) yes
C13 . C15 . 1.535(4) yes
C13 . N1 . 1.465(4) yes
C14 . O7 . 1.411(3) yes
C14 . H141 . 0.972 no
C14 . H142 . 0.970 no
C15 . O4 . 1.428(4) yes
C15 . H151 . 0.982 no
C15 . H152 . 0.973 no
C16 . O5 . 1.413(5) yes
C16 . H161 . 0.962 no
C16 . H162 . 0.969 no
C16 . H163 . 0.976 no
C17 . C18 . 1.525(4) yes
C17 . N1 . 1.469(3) yes
C17 . H171 . 0.973 no
C17 . H172 . 0.961 no
C18 . C19 . 1.525(4) yes
C18 . H181 . 0.972 no
C18 . H182 . 0.970 no
C19 . N2 . 1.475(3) yes
C19 . H191 . 0.962 no
C19 . H192 . 0.977 no
C20 . C21 . 1.529(4) yes
C20 . C22 . 1.540(4) yes
C20 . C23 . 1.544(4) yes
C20 . N2 . 1.465(4) yes
C21 . O10 . 1.436(3) yes
C21 . H211 . 0.968 no
C21 . H212 . 0.972 no
C22 . O12 . 1.419(3) yes
C22 . H221 . 0.983 no
C22 . H222 . 0.959 no
C23 . O11 . 1.418(3) yes
C23 . H231 . 0.973 no
C23 . H232 . 0.978 no
C24 . C25 . 1.502(5) yes
C24 . H241 . 0.953 no
C24 . H242 . 0.965 no
C24 . H243 . 0.961 no
C25 . O13 . 1.255(4) yes
C25 . O14 . 1.263(4) yes
N1 . Mn2 . 2.534(2) yes
N2 . Mn2 . 2.391(2) yes
O1 . Mn1 . 2.104(2) yes
O2 . Mn1 . 2.138(2) yes
O3 . Mn1 . 2.170(2) yes
O6 . Mn1 . 2.159(2) yes
O6 . Mn2 . 1.902(2) yes
O7 . Mn2 . 1.912(2) yes
O7 . Mn3 . 2.135(2) yes
O8 . Mn3 2_655 2.183(2) yes
O8 . Mn1 . 2.221(2) yes
O9 . Mn3 2_655 2.135(2) yes
O10 . Mn3 2_655 2.2244(19) yes
O10 . Mn1 . 2.260(2) yes
O10 . Mn2 . 1.9677(19) yes
O11 . Mn2 2_655 2.573(2) yes
O11 . Mn2 . 1.943(2) yes
O11 . Mn3 . 2.2134(19) yes
O13 . Mn3 . 2.114(2) yes
Mn1 . Mn3 2_655 3.3549(6) yes
Mn1 . Mn2 . 3.1704(6) yes
Mn2 . Mn3 2_655 3.4311(6) yes
Mn2 . Mn3 . 3.1917(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H14 . O14 2_655 179 0.81 1.79 2.608(5) yes
O12 . H21 . O14 1_455 170 0.79 1.83 2.619(5) yes
N2 . H29 . O2 . 147 0.80 2.44 3.143(5) yes
O5 . H38 . O4 2_665 157 0.81 2.05 2.811(5) yes
O4 . H46 . O12 3_554 170 0.80 1.90 2.687(5) yes
C7 . H71 . O1 . 134 0.96 2.48 3.217(5) yes
C19 . H191 . O9 2_655 156 0.96 2.48 3.383(5) yes
