#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001212.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_7001212
loop_
_publ_author_name
'Inglis, Ross'
'Jones, Leigh F.'
'Milios, Constantinos J.'
'Datta, Saiti'
'Collins, Anna'
'Parsons, Simon'
'Wernsdorfer, Wolfgang'
'Hill, Stephen'
'Perlepes, Spyros P.'
'Piligkos, Stergios'
'Brechin, Euan K.'
_publ_section_title
;
 Attempting to understand (and control) the relationship between
 structure and magnetism in an extended family of Mn6 single-molecule
 magnets
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3403
_journal_page_last               3412
_journal_paper_doi               10.1039/b822235e
_journal_year                    2009
_chemical_formula_sum            'C72 H68 Mn6 N14 O20'
_chemical_formula_weight         1778.98
_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
_cell_angle_alpha                101.143(1)
_cell_angle_beta                 96.929(1)
_cell_angle_gamma                106.861(1)
_cell_formula_units_Z            1
_cell_length_a                   12.1880(3)
_cell_length_b                   12.2015(3)
_cell_length_c                   13.3261(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1827.56(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27345
_diffrn_reflns_theta_full        26.371
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.778
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000342
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.02P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0883
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0883
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5865
_reflns_number_total             7457
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.49
_oxford_diffrn_Wilson_scale      6.87
_oxford_refine_ls_r_factor_ref   0.0478
_oxford_refine_ls_scale          0.3720(3)
_oxford_reflns_number_all        7428
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b822235e.txt
_cod_data_source_block           EB8006
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 '
_cod_database_code               7001212
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Mn1 Mn 0.44849(3) 0.02262(3) 0.24033(3) 0.0182 1.0000 Uani . . . . . . .
Mn2 Mn 0.53912(3) 0.14222(3) 0.06269(3) 0.0183 1.0000 Uani . . . . . . .
Mn3 Mn 0.29594(3) 0.16102(3) 0.12919(3) 0.0192 1.0000 Uani . . . . . . .
O4 O 0.41704(15) 0.09543(14) 0.13419(13) 0.0180 1.0000 Uani . . . . . . .
O5 O 0.46301(16) -0.07318(16) 0.33036(14) 0.0242 1.0000 Uani . . . . . . .
C6 C 0.5538(2) -0.1047(2) 0.3627(2) 0.0205 1.0000 Uani . . . . . . .
C7 C 0.5582(2) -0.1411(2) 0.4563(2) 0.0250 1.0000 Uani . . . . . . .
C8 C 0.6487(3) -0.1780(2) 0.4918(2) 0.0288 1.0000 Uani . . . . . . .
C9 C 0.7394(3) -0.1787(3) 0.4373(2) 0.0316 1.0000 Uani . . . . . . .
C10 C 0.7363(2) -0.1428(2) 0.3454(2) 0.0280 1.0000 Uani . . . . . . .
C11 C 0.6444(2) -0.1054(2) 0.30655(19) 0.0213 1.0000 Uani . . . . . . .
C12 C 0.6464(2) -0.0694(2) 0.2099(2) 0.0211 1.0000 Uani . . . . . . .
N13 N 0.57507(18) -0.02005(18) 0.17460(15) 0.0191 1.0000 Uani . . . . . . .
O14 O 0.58851(15) 0.00649(15) 0.07928(13) 0.0199 1.0000 Uani . . . . . . .
O15 O 0.65160(16) 0.17792(15) -0.02034(14) 0.0245 1.0000 Uani . . . . . . .
C16 C 0.6857(2) 0.2713(2) -0.0609(2) 0.0225 1.0000 Uani . . . . . . .
C17 C 0.7889(3) 0.2906(3) -0.1014(2) 0.0334 1.0000 Uani . . . . . . .
C18 C 0.8270(3) 0.3855(3) -0.1450(3) 0.0424 1.0000 Uani . . . . . . .
C19 C 0.7648(3) 0.4646(3) -0.1489(3) 0.0415 1.0000 Uani . . . . . . .
C20 C 0.6629(3) 0.4460(3) -0.1109(2) 0.0355 1.0000 Uani . . . . . . .
C21 C 0.6212(2) 0.3490(2) -0.0669(2) 0.0249 1.0000 Uani . . . . . . .
C22 C 0.5103(2) 0.3329(2) -0.0333(2) 0.0251 1.0000 Uani . . . . . . .
N23 N 0.46561(19) 0.25467(19) 0.01582(16) 0.0216 1.0000 Uani . . . . . . .
O24 O 0.35489(16) 0.24778(17) 0.03196(15) 0.0273 1.0000 Uani . . . . . . .
O25 O 0.16924(16) 0.21864(17) 0.12036(15) 0.0275 1.0000 Uani . . . . . . .
C26 C 0.0817(2) 0.2065(2) 0.1725(2) 0.0223 1.0000 Uani . . . . . . .
C27 C -0.0028(2) 0.2600(2) 0.1490(2) 0.0280 1.0000 Uani . . . . . . .
C28 C -0.0979(2) 0.2467(2) 0.1974(2) 0.0301 1.0000 Uani . . . . . . .
C29 C -0.1119(2) 0.1815(3) 0.2728(2) 0.0325 1.0000 Uani . . . . . . .
C30 C -0.0286(2) 0.1300(2) 0.2986(2) 0.0296 1.0000 Uani . . . . . . .
C31 C 0.0681(2) 0.1407(2) 0.2497(2) 0.0234 1.0000 Uani . . . . . . .
C32 C 0.1486(2) 0.0815(2) 0.2792(2) 0.0242 1.0000 Uani . . . . . . .
N33 N 0.23925(19) 0.08023(18) 0.23953(16) 0.0210 1.0000 Uani . . . . . . .
O34 O 0.30191(16) 0.01560(16) 0.27827(14) 0.0258 1.0000 Uani . . . . . . .
C35 C 0.7088(2) 0.3710(2) 0.3801(2) 0.0257 1.0000 Uani . . . . . . .
C36 C 0.6928(3) 0.3872(3) 0.4825(2) 0.0398 1.0000 Uani . . . . . . .
C37 C 0.7626(3) 0.4870(3) 0.5572(3) 0.0514 1.0000 Uani . . . . . . .
C38 C 0.8497(3) 0.5703(3) 0.5309(3) 0.0542 1.0000 Uani . . . . . . .
C39 C 0.8657(3) 0.5556(3) 0.4289(3) 0.0569 1.0000 Uani . . . . . . .
C40 C 0.7948(3) 0.4569(3) 0.3539(3) 0.0397 1.0000 Uani . . . . . . .
C41 C 0.6350(2) 0.2620(2) 0.3001(2) 0.0215 1.0000 Uani . . . . . . .
O42 O 0.57049(16) 0.18050(15) 0.33330(13) 0.0235 1.0000 Uani . . . . . . .
O43 O 0.64453(15) 0.25794(15) 0.20618(13) 0.0227 1.0000 Uani . . . . . . .
N44 N 0.4029(2) 0.3324(2) 0.26376(19) 0.0319 1.0000 Uani . . . . . . .
C45 C 0.4568(3) 0.4262(3) 0.3034(2) 0.0334 1.0000 Uani . . . . . . .
C46 C 0.5259(3) 0.5483(3) 0.3553(3) 0.0557 1.0000 Uani . . . . . . .
O47 O 0.19106(17) -0.00247(17) 0.00619(15) 0.0350 1.0000 Uani . . . . . . .
H361 H 0.6345 0.3314 0.5007 0.0452 1.0000 Uiso R . . . . . .
H371 H 0.7510 0.4957 0.6249 0.0574 1.0000 Uiso R . . . . . .
H381 H 0.8975 0.6397 0.5798 0.0575 1.0000 Uiso R . . . . . .
H391 H 0.9275 0.6124 0.4094 0.0608 1.0000 Uiso R . . . . . .
H401 H 0.8051 0.4502 0.2849 0.0452 1.0000 Uiso R . . . . . .
H321 H 0.1330 0.0393 0.3324 0.0299 1.0000 Uiso R . . . . . .
H271 H 0.0058 0.3055 0.0991 0.0347 1.0000 Uiso R . . . . . .
H281 H -0.1532 0.2814 0.1794 0.0370 1.0000 Uiso R . . . . . .
H291 H -0.1773 0.1719 0.3068 0.0381 1.0000 Uiso R . . . . . .
H301 H -0.0348 0.0870 0.3529 0.0363 1.0000 Uiso R . . . . . .
H101 H 0.7966 -0.1440 0.3068 0.0345 1.0000 Uiso R . . . . . .
H91 H 0.8037 -0.2028 0.4606 0.0387 1.0000 Uiso R . . . . . .
H81 H 0.6501 -0.2041 0.5540 0.0337 1.0000 Uiso R . . . . . .
H71 H 0.4999 -0.1375 0.4946 0.0290 1.0000 Uiso R . . . . . .
H221 H 0.4658 0.3840 -0.0492 0.0329 1.0000 Uiso R . . . . . .
H201 H 0.6214 0.4997 -0.1125 0.0462 1.0000 Uiso R . . . . . .
H191 H 0.7926 0.5314 -0.1763 0.0525 1.0000 Uiso R . . . . . .
H181 H 0.8977 0.3943 -0.1718 0.0537 1.0000 Uiso R . . . . . .
H171 H 0.8331 0.2403 -0.0993 0.0437 1.0000 Uiso R . . . . . .
H463 H 0.5495 0.5537 0.4276 0.0777 1.0000 Uiso R . . . . . .
H461 H 0.5917 0.5698 0.3246 0.0780 1.0000 Uiso R . . . . . .
H462 H 0.4820 0.5994 0.3502 0.0775 1.0000 Uiso R . . . . . .
H121 H 0.7014 -0.0839 0.1716 0.0253 1.0000 Uiso R . . . . . .
H471 H 0.1264 -0.0347 0.0110 0.0513 1.0000 Uiso R . . . . . .
H472 H 0.2266 -0.0422 -0.0158 0.0504 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
Mn2 . Mn1 . Mn3 . 60.838(12) yes
Mn2 . Mn1 . O4 . 32.40(5) yes
Mn3 . Mn1 . O4 . 29.40(5) yes
Mn2 . Mn1 . O5 . 149.07(6) yes
Mn3 . Mn1 . O5 . 149.63(6) yes
O4 . Mn1 . O5 . 170.27(8) yes
Mn2 . Mn1 . N13 . 60.79(6) yes
Mn3 . Mn1 . N13 . 119.97(6) yes
O4 . Mn1 . N13 . 90.61(8) yes
O5 . Mn1 . N13 . 88.48(8) yes
Mn2 . Mn1 . O34 . 123.06(6) yes
Mn3 . Mn1 . O34 . 62.44(5) yes
O4 . Mn1 . O34 . 90.77(7) yes
O5 . Mn1 . O34 . 87.21(8) yes
N13 . Mn1 . O34 . 162.38(8) yes
Mn2 . Mn1 . O42 . 80.78(5) yes
Mn3 . Mn1 . O42 . 92.89(5) yes
O4 . Mn1 . O42 . 92.26(7) yes
O5 . Mn1 . O42 . 97.43(8) yes
N13 . Mn1 . O42 . 90.74(8) yes
O34 . Mn1 . O42 . 106.76(8) yes
O14 2_655 Mn2 . Mn1 . 96.62(4) yes
O14 2_655 Mn2 . Mn3 . 82.95(4) yes
Mn1 . Mn2 . Mn3 . 61.098(12) yes
O14 2_655 Mn2 . O4 . 83.90(7) yes
Mn1 . Mn2 . O4 . 32.31(5) yes
Mn3 . Mn2 . O4 . 29.74(5) yes
O14 2_655 Mn2 . O14 . 79.19(7) yes
Mn1 . Mn2 . O14 . 64.39(5) yes
Mn3 . Mn2 . O14 . 119.55(5) yes
O4 . Mn2 . O14 . 90.85(7) yes
O14 2_655 Mn2 . O15 . 90.45(7) yes
Mn1 . Mn2 . O15 . 149.63(6) yes
Mn3 . Mn2 . O15 . 149.27(6) yes
O4 . Mn2 . O15 . 174.34(8) yes
O14 . Mn2 . O15 . 88.24(7) yes
O14 2_655 Mn2 . N23 . 87.65(7) yes
Mn1 . Mn2 . N23 . 119.04(6) yes
Mn3 . Mn2 . N23 . 59.23(6) yes
O4 . Mn2 . N23 . 88.96(8) yes
O14 . Mn2 . N23 . 166.78(8) yes
O14 2_655 Mn2 . O43 . 170.92(6) yes
Mn1 . Mn2 . O43 . 74.40(5) yes
Mn3 . Mn2 . O43 . 93.62(5) yes
O4 . Mn2 . O43 . 88.96(7) yes
O14 . Mn2 . O43 . 95.36(7) yes
O15 . Mn2 . N23 . 90.65(8) yes
O15 . Mn2 . O43 . 96.68(7) yes
N23 . Mn2 . O43 . 97.86(8) yes
Mn2 . Mn3 . Mn1 . 58.064(11) yes
Mn2 . Mn3 . O4 . 29.75(5) yes
Mn1 . Mn3 . O4 . 29.33(5) yes
Mn2 . Mn3 . O24 . 62.74(5) yes
Mn1 . Mn3 . O24 . 120.52(6) yes
O4 . Mn3 . O24 . 92.39(7) yes
Mn2 . Mn3 . O25 . 151.40(6) yes
Mn1 . Mn3 . O25 . 150.30(6) yes
O4 . Mn3 . O25 . 176.92(8) yes
O24 . Mn3 . O25 . 88.65(8) yes
Mn2 . Mn3 . N33 . 117.66(6) yes
Mn1 . Mn3 . N33 . 59.62(6) yes
O4 . Mn3 . N33 . 88.29(8) yes
O24 . Mn3 . N33 . 175.93(9) yes
O25 . Mn3 . N33 . 90.88(8) yes
Mn2 . Mn3 . N44 . 89.85(6) yes
Mn1 . Mn3 . N44 . 86.98(6) yes
O4 . Mn3 . N44 . 93.88(8) yes
O24 . Mn3 . N44 . 87.53(8) yes
O25 . Mn3 . N44 . 89.06(8) yes
Mn2 . Mn3 . O47 . 91.68(5) yes
Mn1 . Mn3 . O47 . 92.77(5) yes
O4 . Mn3 . O47 . 86.84(7) yes
O24 . Mn3 . O47 . 94.29(8) yes
O25 . Mn3 . O47 . 90.20(8) yes
N33 . Mn3 . N44 . 88.42(8) yes
N33 . Mn3 . O47 . 89.76(8) yes
N44 . Mn3 . O47 . 178.02(8) yes
Mn2 . O4 . Mn3 . 120.50(9) yes
Mn2 . O4 . Mn1 . 115.28(9) yes
Mn3 . O4 . Mn1 . 121.27(9) yes
Mn1 . O5 . C6 . 129.80(17) yes
O5 . C6 . C7 . 118.2(2) yes
O5 . C6 . C11 . 123.1(2) yes
C7 . C6 . C11 . 118.7(2) yes
C6 . C7 . C8 . 120.6(3) yes
C6 . C7 . H71 . 118.5 no
C8 . C7 . H71 . 120.9 no
C7 . C8 . C9 . 121.3(3) yes
C7 . C8 . H81 . 120.0 no
C9 . C8 . H81 . 118.6 no
C8 . C9 . C10 . 118.7(3) yes
C8 . C9 . H91 . 123.1 no
C10 . C9 . H91 . 118.2 no
C9 . C10 . C11 . 121.3(3) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 118.9 no
C6 . C11 . C10 . 119.3(2) yes
C6 . C11 . C12 . 122.2(2) yes
C10 . C11 . C12 . 118.4(2) yes
C11 . C12 . N13 . 123.1(2) yes
C11 . C12 . H121 . 117.6 no
N13 . C12 . H121 . 119.3 no
Mn1 . N13 . C12 . 128.07(18) yes
Mn1 . N13 . O14 . 116.83(15) yes
C12 . N13 . O14 . 115.1(2) yes
N13 . O14 . Mn2 2_655 112.63(13) yes
N13 . O14 . Mn2 . 112.24(13) yes
Mn2 2_655 O14 . Mn2 . 100.81(7) yes
Mn2 . O15 . C16 . 129.65(16) yes
O15 . C16 . C17 . 118.4(2) yes
O15 . C16 . C21 . 122.7(2) yes
C17 . C16 . C21 . 118.8(2) yes
C16 . C17 . C18 . 120.5(3) yes
C16 . C17 . H171 . 121.0 no
C18 . C17 . H171 . 118.6 no
C17 . C18 . C19 . 120.9(3) yes
C17 . C18 . H181 . 117.0 no
C19 . C18 . H181 . 122.1 no
C18 . C19 . C20 . 119.3(3) yes
C18 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 121.0(3) yes
C19 . C20 . H201 . 119.5 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C16 . 119.5(3) yes
C20 . C21 . C22 . 117.3(3) yes
C16 . C21 . C22 . 123.2(2) yes
C21 . C22 . N23 . 124.5(3) yes
C21 . C22 . H221 . 118.1 no
N23 . C22 . H221 . 117.5 no
Mn2 . N23 . C22 . 126.23(19) yes
Mn2 . N23 . O24 . 119.00(15) yes
C22 . N23 . O24 . 114.7(2) yes
N23 . O24 . Mn3 . 117.31(14) yes
Mn3 . O25 . C26 . 130.82(17) yes
O25 . C26 . C27 . 118.5(2) yes
O25 . C26 . C31 . 123.4(2) yes
C27 . C26 . C31 . 118.1(2) yes
C26 . C27 . C28 . 121.2(3) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 119.6 no
C27 . C28 . C29 . 120.9(3) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C30 . 119.0(3) yes
C28 . C29 . H291 . 121.5 no
C30 . C29 . H291 . 119.6 no
C29 . C30 . C31 . 121.4(3) yes
C29 . C30 . H301 . 120.5 no
C31 . C30 . H301 . 118.1 no
C26 . C31 . C30 . 119.5(3) yes
C26 . C31 . C32 . 122.8(2) yes
C30 . C31 . C32 . 117.7(3) yes
C31 . C32 . N33 . 125.1(3) yes
C31 . C32 . H321 . 117.3 no
N33 . C32 . H321 . 117.5 no
Mn3 . N33 . C32 . 126.98(19) yes
Mn3 . N33 . O34 . 118.17(15) yes
C32 . N33 . O34 . 114.9(2) yes
N33 . O34 . Mn1 . 119.32(14) yes
C36 . C35 . C40 . 118.6(3) yes
C36 . C35 . C41 . 120.4(3) yes
C40 . C35 . C41 . 120.9(3) yes
C35 . C36 . C37 . 120.6(3) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 120.3(3) yes
C36 . C37 . H371 . 119.2 no
C38 . C37 . H371 . 120.5 no
C37 . C38 . C39 . 119.6(3) yes
C37 . C38 . H381 . 122.1 no
C39 . C38 . H381 . 118.3 no
C38 . C39 . C40 . 120.1(3) yes
C38 . C39 . H391 . 120.7 no
C40 . C39 . H391 . 119.2 no
C39 . C40 . C35 . 120.7(3) yes
C39 . C40 . H401 . 118.8 no
C35 . C40 . H401 . 120.5 no
C35 . C41 . O42 . 116.7(2) yes
C35 . C41 . O43 . 117.5(2) yes
O42 . C41 . O43 . 125.7(2) yes
Mn1 . O42 . C41 . 125.77(16) yes
Mn2 . O43 . C41 . 132.01(17) yes
Mn3 . N44 . C45 . 160.4(3) yes
N44 . C45 . C46 . 179.5(3) yes
C45 . C46 . H463 . 109.2 no
C45 . C46 . H461 . 108.3 no
H463 . C46 . H461 . 110.0 no
C45 . C46 . H462 . 111.3 no
H463 . C46 . H462 . 107.6 no
H461 . C46 . H462 . 110.5 no
Mn3 . O47 . H471 . 118.3 no
Mn3 . O47 . H472 . 115.0 no
H471 . O47 . H472 . 117.0 no
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
Mn1 . Mn2 . 3.1598(5) yes
Mn1 . Mn3 . 3.2596(5) yes
Mn1 . O4 . 1.8679(17) yes
Mn1 . O5 . 1.8569(18) yes
Mn1 . N13 . 2.009(2) yes
Mn1 . O34 . 1.8975(18) yes
Mn1 . O42 . 2.1043(18) yes
Mn2 . O14 2_655 2.3701(17) yes
Mn2 . Mn3 . 3.2514(5) yes
Mn2 . O4 . 1.8727(17) yes
Mn2 . O14 . 1.9601(17) yes
Mn2 . O15 . 1.8706(18) yes
Mn2 . N23 . 1.996(2) yes
Mn2 . O43 . 2.1475(18) yes
Mn3 . O4 . 1.8722(17) yes
Mn3 . O24 . 1.9051(18) yes
Mn3 . O25 . 1.8738(18) yes
Mn3 . N33 . 2.005(2) yes
Mn3 . N44 . 2.386(2) yes
Mn3 . O47 . 2.2475(19) yes
O5 . C6 . 1.324(3) yes
C6 . C7 . 1.403(3) yes
C6 . C11 . 1.407(4) yes
C7 . C8 . 1.374(4) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.395(4) yes
C8 . H81 . 0.944 no
C9 . C10 . 1.378(4) yes
C9 . H91 . 0.953 no
C10 . C11 . 1.407(4) yes
C10 . H101 . 0.949 no
C11 . C12 . 1.439(3) yes
C12 . N13 . 1.286(3) yes
C12 . H121 . 0.926 no
N13 . O14 . 1.387(2) yes
O15 . C16 . 1.334(3) yes
C16 . C17 . 1.403(4) yes
C16 . C21 . 1.404(4) yes
C17 . C18 . 1.382(4) yes
C17 . H171 . 0.928 no
C18 . C19 . 1.394(4) yes
C18 . H181 . 0.957 no
C19 . C20 . 1.372(4) yes
C19 . H191 . 0.948 no
C20 . C21 . 1.412(4) yes
C20 . H201 . 0.938 no
C21 . C22 . 1.446(4) yes
C22 . N23 . 1.289(3) yes
C22 . H221 . 0.972 no
N23 . O24 . 1.373(3) yes
O25 . C26 . 1.330(3) yes
C26 . C27 . 1.406(4) yes
C26 . C31 . 1.419(4) yes
C27 . C28 . 1.377(4) yes
C27 . H271 . 0.942 no
C28 . C29 . 1.393(4) yes
C28 . H281 . 0.926 no
C29 . C30 . 1.383(4) yes
C29 . H291 . 0.952 no
C30 . C31 . 1.400(4) yes
C30 . H301 . 0.971 no
C31 . C32 . 1.438(4) yes
C32 . N33 . 1.284(3) yes
C32 . H321 . 0.959 no
N33 . O34 . 1.372(3) yes
C35 . C36 . 1.387(4) yes
C35 . C40 . 1.383(4) yes
C35 . C41 . 1.496(3) yes
C36 . C37 . 1.387(4) yes
C36 . H361 . 0.923 no
C37 . C38 . 1.373(5) yes
C37 . H371 . 0.921 no
C38 . C39 . 1.381(5) yes
C38 . H381 . 0.943 no
C39 . C40 . 1.386(4) yes
C39 . H391 . 0.964 no
C40 . H401 . 0.933 no
C41 . O42 . 1.266(3) yes
C41 . O43 . 1.264(3) yes
N44 . C45 . 1.126(4) yes
C45 . C46 . 1.462(4) yes
C46 . H463 . 0.955 no
C46 . H461 . 0.938 no
C46 . H462 . 0.939 no
O47 . H471 . 0.789 no
O47 . H472 . 0.778 no
