#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004722.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_7004722
loop_
_publ_author_name
'Jones, Leigh F.'
'Inglis, Ross'
'Cochrane, Martyn E.'
'Mason, Kevin'
'Collins, Anna'
'Parsons, Simon'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
_publ_section_title
;
 New structural types and different oxidation levels in the family of
 Mn6-oxime single-molecule magnets
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6205
_journal_page_last               6210
_journal_paper_doi               10.1039/b811143j
_journal_year                    2008
_chemical_compound_source        'Kevin Mason, KM97'
_chemical_formula_moiety         'C60 H74 Mn6 N6 O20, 2(C H4 O)'
_chemical_formula_sum            'C62 H82 Mn6 N6 O22'
_chemical_formula_weight         1592.93
_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                109.5870(10)
_cell_angle_beta                 95.737(2)
_cell_angle_gamma                110.0270(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8003(3)
_cell_length_b                   12.6691(3)
_cell_length_c                   14.5319(4)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1707.47(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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_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  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25005
_diffrn_reflns_theta_full        27.812
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_min         2.069
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000868
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.04P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1065
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6938
_reflns_number_total             9590
_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   0.0603
_oxford_refine_ls_scale          0.13664(4)
_oxford_reflns_number_all        9590
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b811143j.txt
_cod_data_source_block           EB7211
_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               7004722
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 0.13000(4) 0.57282(3) 0.59299(3) 0.0164 1.0000 Uani . . . . . . .
Mn2 Mn 0.29810(4) 0.84476(3) 0.64816(3) 0.0155 1.0000 Uani . . . . . . .
Mn3 Mn 0.08900(4) 0.67672(3) 0.42628(3) 0.0170 1.0000 Uani . . . . . . .
O3 O 0.13958(17) 0.71262(15) 0.56634(12) 0.0166 1.0000 Uani . . . . . . .
O5 O 0.06336(16) 0.49000(15) 0.42069(12) 0.0168 1.0000 Uani . . . . . . .
O7 O -0.10563(17) 0.58606(16) 0.41037(13) 0.0203 1.0000 Uani . . . . . . .
O9 O 0.05949(19) 0.64158(17) 0.28964(13) 0.0252 1.0000 Uani . . . . . . .
O15 O 0.06278(18) 0.85346(16) 0.47005(13) 0.0224 1.0000 Uani . . . . . . .
O17 O 0.21061(18) 0.95329(15) 0.66245(12) 0.0185 1.0000 Uani . . . . . . .
O22 O 0.18409(18) 0.69361(16) 0.74834(13) 0.0218 1.0000 Uani . . . . . . .
O29 O 0.35424(17) 0.86164(15) 0.53057(12) 0.0190 1.0000 Uani . . . . . . .
O30 O 0.45399(17) 0.97530(15) 0.73286(13) 0.0198 1.0000 Uani . . . . . . .
O35 O 0.31579(18) 0.61234(15) 0.59517(14) 0.0222 1.0000 Uani . . . . . . .
O42 O 0.2918(4) 0.6048(3) 0.8770(3) 0.0923 1.0000 Uani . . . . . . .
N21 N 0.2233(2) 0.81032(19) 0.76004(15) 0.0177 1.0000 Uani . . . . . . .
N34 N 0.3971(2) 0.73474(17) 0.64305(15) 0.0180 1.0000 Uani . . . . . . .
N42 N 0.2862(2) 0.76617(18) 0.43937(15) 0.0176 1.0000 Uani . . . . . . .
C6 C 0.1274(3) 0.4163(2) 0.3680(2) 0.0237 1.0000 Uani . . . . . . .
C10 C 0.1391(3) 0.6073(2) 0.23339(19) 0.0241 1.0000 Uani . . . . . . .
C11 C 0.0787(3) 0.5199(2) 0.1339(2) 0.0307 1.0000 Uani . . . . . . .
C12 C 0.1571(3) 0.4858(3) 0.0707(2) 0.0348 1.0000 Uani . . . . . . .
C13 C 0.2977(3) 0.5371(3) 0.1034(2) 0.0346 1.0000 Uani . . . . . . .
C14 C 0.3599(3) 0.6218(2) 0.1999(2) 0.0260 1.0000 Uani . . . . . . .
C16 C 0.1003(3) 0.9233(3) 0.4101(2) 0.0313 1.0000 Uani . . . . . . .
C18 C 0.2272(2) 1.0384(2) 0.75294(18) 0.0181 1.0000 Uani . . . . . . .
C19 C 0.2311(3) 1.0129(2) 0.84121(19) 0.0222 1.0000 Uani . . . . . . .
C20 C 0.2075(3) 0.8902(2) 0.83655(18) 0.0205 1.0000 Uani . . . . . . .
C23 C 0.1502(3) 0.8507(3) 0.9164(2) 0.0270 1.0000 Uani . . . . . . .
C24 C 0.0041(3) 0.8373(3) 0.9101(2) 0.0327 1.0000 Uani . . . . . . .
C25 C 0.2456(3) 1.1064(3) 0.9315(2) 0.0270 1.0000 Uani . . . . . . .
C26 C 0.2555(3) 1.2206(2) 0.9373(2) 0.0307 1.0000 Uani . . . . . . .
C27 C 0.2493(3) 1.2427(2) 0.8504(2) 0.0284 1.0000 Uani . . . . . . .
C28 C 0.2340(3) 1.1522(2) 0.7589(2) 0.0235 1.0000 Uani . . . . . . .
C31 C 0.5816(2) 0.9876(2) 0.75397(18) 0.0187 1.0000 Uani . . . . . . .
C32 C 0.6221(2) 0.8888(2) 0.72540(17) 0.0180 1.0000 Uani . . . . . . .
C33 C 0.5263(2) 0.7613(2) 0.67141(18) 0.0189 1.0000 Uani . . . . . . .
C36 C 0.5747(3) 0.6597(2) 0.6507(2) 0.0253 1.0000 Uani . . . . . . .
C37 C 0.5897(3) 0.6256(3) 0.7402(3) 0.0360 1.0000 Uani . . . . . . .
C38 C 0.7628(3) 0.9161(2) 0.7523(2) 0.0246 1.0000 Uani . . . . . . .
C39 C 0.8582(3) 1.0341(3) 0.8059(2) 0.0270 1.0000 Uani . . . . . . .
C40 C 0.8155(3) 1.1300(2) 0.8346(2) 0.0269 1.0000 Uani . . . . . . .
C41 C 0.6801(3) 1.1069(2) 0.80974(18) 0.0224 1.0000 Uani . . . . . . .
C43 C 0.4011(5) 0.7098(5) 0.9429(4) 0.0826 1.0000 Uani . . . . . . .
C45 C 0.5014(3) 0.8344(2) 0.39289(18) 0.0227 1.0000 Uani . . . . . . .
C49 C -0.2056(3) 0.6184(3) 0.3721(3) 0.0553 1.0000 Uani . . . . . . .
C50 C 0.2832(3) 0.6594(2) 0.26771(18) 0.0195 1.0000 Uani . . . . . . .
C52 C 0.5860(3) 0.7809(3) 0.4380(2) 0.0361 1.0000 Uani . . . . . . .
C53 C 0.3529(3) 0.7546(2) 0.36875(18) 0.0189 1.0000 Uani . . . . . . .
H61 H 0.0972 0.3393 0.3729 0.0381 1.0000 Uiso R . . . . . .
H62 H 0.2236 0.4549 0.3948 0.0385 1.0000 Uiso R . . . . . .
H63 H 0.1115 0.4044 0.2996 0.0368 1.0000 Uiso R . . . . . .
H111 H -0.0152 0.4844 0.1110 0.0340 1.0000 Uiso R . . . . . .
H121 H 0.1154 0.4287 0.0051 0.0428 1.0000 Uiso R . . . . . .
H131 H 0.3509 0.5162 0.0608 0.0434 1.0000 Uiso R . . . . . .
H141 H 0.4530 0.6553 0.2224 0.0304 1.0000 Uiso R . . . . . .
H151 H 0.1007 0.8940 0.5305 0.0360 1.0000 Uiso R . . . . . .
H161 H 0.0527 0.8723 0.3416 0.0498 1.0000 Uiso R . . . . . .
H162 H 0.1963 0.9514 0.4158 0.0498 1.0000 Uiso R . . . . . .
H163 H 0.0755 0.9920 0.4319 0.0498 1.0000 Uiso R . . . . . .
H231 H 0.2057 0.9098 0.9813 0.0360 1.0000 Uiso R . . . . . .
H232 H 0.1560 0.7742 0.9090 0.0359 1.0000 Uiso R . . . . . .
H241 H -0.0283 0.8124 0.9607 0.0484 1.0000 Uiso R . . . . . .
H242 H -0.0061 0.9120 0.9183 0.0485 1.0000 Uiso R . . . . . .
H243 H -0.0561 0.7778 0.8475 0.0473 1.0000 Uiso R . . . . . .
H251 H 0.2519 1.0933 0.9909 0.0330 1.0000 Uiso R . . . . . .
H261 H 0.2702 1.2828 0.9996 0.0338 1.0000 Uiso R . . . . . .
H271 H 0.2557 1.3183 0.8527 0.0327 1.0000 Uiso R . . . . . .
H281 H 0.2293 1.1665 0.7007 0.0297 1.0000 Uiso R . . . . . .
H361 H 0.5110 0.5906 0.5940 0.0303 1.0000 Uiso R . . . . . .
H362 H 0.6631 0.6861 0.6346 0.0316 1.0000 Uiso R . . . . . .
H371 H 0.6531 0.6943 0.7980 0.0622 1.0000 Uiso R . . . . . .
H372 H 0.5027 0.5989 0.7554 0.0620 1.0000 Uiso R . . . . . .
H373 H 0.6223 0.5620 0.7266 0.0628 1.0000 Uiso R . . . . . .
H381 H 0.7926 0.8533 0.7349 0.0291 1.0000 Uiso R . . . . . .
H391 H 0.9488 1.0480 0.8231 0.0315 1.0000 Uiso R . . . . . .
H401 H 0.8767 1.2081 0.8688 0.0257 1.0000 Uiso R . . . . . .
H411 H 0.6499 1.1691 0.8293 0.0259 1.0000 Uiso R . . . . . .
H421 H 0.2678 0.6303 0.8348 0.1469 1.0000 Uiso R . . . . . .
H431 H 0.3716 0.7549 0.9969 0.1310 1.0000 Uiso R . . . . . .
H432 H 0.4682 0.6890 0.9722 0.1315 1.0000 Uiso R . . . . . .
H433 H 0.4391 0.7592 0.9062 0.1306 1.0000 Uiso R . . . . . .
H451 H 0.5164 0.9136 0.4415 0.0268 1.0000 Uiso R . . . . . .
H452 H 0.5254 0.8416 0.3320 0.0254 1.0000 Uiso R . . . . . .
H491 H -0.2941 0.5558 0.3630 0.0766 1.0000 Uiso R . . . . . .
H492 H -0.1937 0.6185 0.3087 0.0744 1.0000 Uiso R . . . . . .
H493 H -0.1924 0.6935 0.4231 0.0748 1.0000 Uiso R . . . . . .
H521 H 0.5731 0.7016 0.3919 0.0551 1.0000 Uiso R . . . . . .
H522 H 0.5599 0.7736 0.4968 0.0547 1.0000 Uiso R . . . . . .
H523 H 0.6791 0.8341 0.4560 0.0549 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
Mn3 2_566 Mn1 . O5 2_566 45.69(5) yes
Mn3 2_566 Mn1 . O7 2_566 36.75(5) yes
O5 2_566 Mn1 . O7 2_566 82.43(7) yes
Mn3 2_566 Mn1 . Mn1 2_566 60.386(13) yes
O5 2_566 Mn1 . Mn1 2_566 45.31(5) yes
O7 2_566 Mn1 . Mn1 2_566 84.91(5) yes
Mn3 2_566 Mn1 . Mn2 . 164.313(16) yes
O5 2_566 Mn1 . Mn2 . 121.56(5) yes
O7 2_566 Mn1 . Mn2 . 153.40(5) yes
Mn1 2_566 Mn1 . Mn2 . 119.600(18) yes
Mn3 2_566 Mn1 . Mn3 . 119.295(13) yes
O5 2_566 Mn1 . Mn3 . 89.00(5) yes
O7 2_566 Mn1 . Mn3 . 134.45(6) yes
Mn1 2_566 Mn1 . Mn3 . 58.908(13) yes
Mn2 . Mn1 . Mn3 . 63.075(12) yes
Mn3 2_566 Mn1 . O3 . 139.14(5) yes
O5 2_566 Mn1 . O3 . 94.96(7) yes
O7 2_566 Mn1 . O3 . 167.90(7) yes
Mn1 2_566 Mn1 . O3 . 84.90(5) yes
Mn2 . Mn1 . O3 . 34.96(5) yes
Mn3 2_566 Mn1 . O5 . 84.19(4) yes
O5 2_566 Mn1 . O5 . 81.99(7) yes
O7 2_566 Mn1 . O5 . 89.26(7) yes
Mn1 2_566 Mn1 . O5 . 36.68(4) yes
Mn2 . Mn1 . O5 . 104.37(4) yes
Mn3 2_566 Mn1 . O22 . 106.39(5) yes
O5 2_566 Mn1 . O22 . 96.21(7) yes
O7 2_566 Mn1 . O22 . 106.85(7) yes
Mn1 2_566 Mn1 . O22 . 138.89(5) yes
Mn2 . Mn1 . O22 . 62.52(5) yes
Mn3 2_566 Mn1 . O35 . 127.66(5) yes
O5 2_566 Mn1 . O35 . 172.16(7) yes
O7 2_566 Mn1 . O35 . 91.09(7) yes
Mn1 2_566 Mn1 . O35 . 129.95(6) yes
Mn2 . Mn1 . O35 . 65.74(5) yes
Mn3 . Mn1 . O3 . 33.47(5) yes
Mn3 . Mn1 . O5 . 45.19(4) yes
O3 . Mn1 . O5 . 78.66(6) yes
Mn3 . Mn1 . O22 . 118.55(5) yes
O3 . Mn1 . O22 . 85.15(7) yes
O5 . Mn1 . O22 . 163.47(6) yes
Mn3 . Mn1 . O35 . 92.43(6) yes
O3 . Mn1 . O35 . 90.46(7) yes
O5 . Mn1 . O35 . 93.56(7) yes
O22 . Mn1 . O35 . 89.88(7) yes
Mn1 . Mn2 . Mn3 . 60.231(11) yes
Mn1 . Mn2 . O3 . 36.10(5) yes
Mn3 . Mn2 . O3 . 30.15(5) yes
Mn1 . Mn2 . O17 . 119.83(6) yes
Mn3 . Mn2 . O17 . 87.32(5) yes
O3 . Mn2 . O17 . 91.29(7) yes
Mn1 . Mn2 . O29 . 107.76(5) yes
Mn3 . Mn2 . O29 . 60.29(5) yes
O3 . Mn2 . O29 . 89.76(7) yes
O17 . Mn2 . O29 . 93.97(7) yes
Mn1 . Mn2 . O30 . 142.88(6) yes
Mn3 . Mn2 . O30 . 151.59(6) yes
O3 . Mn2 . O30 . 178.24(8) yes
O17 . Mn2 . O30 . 88.69(8) yes
O29 . Mn2 . O30 . 91.99(7) yes
Mn1 . Mn2 . N21 . 66.55(6) yes
Mn3 . Mn2 . N21 . 113.68(6) yes
O3 . Mn2 . N21 . 84.07(8) yes
O17 . Mn2 . N21 . 87.08(8) yes
O29 . Mn2 . N21 . 173.77(8) yes
Mn1 . Mn2 . N34 . 61.69(6) yes
Mn3 . Mn2 . N34 . 96.44(6) yes
O3 . Mn2 . N34 . 91.47(8) yes
O17 . Mn2 . N34 . 176.11(8) yes
O29 . Mn2 . N34 . 88.77(8) yes
O30 . Mn2 . N21 . 94.17(8) yes
O30 . Mn2 . N34 . 88.47(8) yes
N21 . Mn2 . N34 . 90.49(8) yes
Mn1 2_566 Mn3 . Mn1 . 60.705(13) yes
Mn1 2_566 Mn3 . Mn2 . 115.218(14) yes
Mn1 . Mn3 . Mn2 . 56.694(11) yes
Mn1 2_566 Mn3 . O3 . 86.58(5) yes
Mn1 . Mn3 . O3 . 33.50(5) yes
Mn2 . Mn3 . O3 . 29.26(5) yes
Mn1 2_566 Mn3 . O5 . 37.60(4) yes
Mn1 . Mn3 . O5 . 46.06(4) yes
Mn2 . Mn3 . O5 . 99.12(4) yes
O3 . Mn3 . O5 . 79.55(6) yes
Mn1 2_566 Mn3 . O7 . 35.80(5) yes
Mn1 . Mn3 . O7 . 84.52(5) yes
Mn2 . Mn3 . O7 . 121.76(5) yes
O3 . Mn3 . O7 . 95.20(7) yes
O5 . Mn3 . O7 . 73.40(6) yes
Mn1 2_566 Mn3 . O9 . 96.07(6) yes
Mn1 . Mn3 . O9 . 144.46(6) yes
Mn2 . Mn3 . O9 . 146.51(6) yes
O3 . Mn3 . O9 . 173.37(8) yes
O5 . Mn3 . O9 . 98.84(7) yes
Mn1 2_566 Mn3 . O15 . 125.28(5) yes
Mn1 . Mn3 . O15 . 119.40(5) yes
Mn2 . Mn3 . O15 . 76.35(5) yes
O3 . Mn3 . O15 . 87.56(7) yes
O5 . Mn3 . O15 . 158.59(6) yes
Mn1 2_566 Mn3 . N42 . 143.71(6) yes
Mn1 . Mn3 . N42 . 95.98(6) yes
Mn2 . Mn3 . N42 . 59.41(6) yes
O3 . Mn3 . N42 . 85.83(8) yes
O5 . Mn3 . N42 . 106.11(7) yes
O7 . Mn3 . O9 . 90.46(8) yes
O7 . Mn3 . O15 . 91.01(7) yes
O9 . Mn3 . O15 . 95.80(8) yes
O7 . Mn3 . N42 . 178.73(8) yes
O9 . Mn3 . N42 . 88.46(8) yes
O15 . Mn3 . N42 . 89.77(7) yes
Mn1 . O3 . Mn3 . 113.03(8) yes
Mn1 . O3 . Mn2 . 108.95(8) yes
Mn3 . O3 . Mn2 . 120.59(9) yes
Mn3 . O5 . Mn1 . 88.75(6) yes
Mn3 . O5 . Mn1 2_566 96.71(7) yes
Mn1 . O5 . Mn1 2_566 98.01(7) yes
Mn3 . O5 . C6 . 126.54(14) yes
Mn1 . O5 . C6 . 117.16(15) yes
Mn1 2_566 O5 . C6 . 121.92(15) yes
Mn3 . O7 . Mn1 2_566 107.45(8) yes
Mn3 . O7 . C49 . 122.22(17) yes
Mn1 2_566 O7 . C49 . 126.53(17) yes
Mn3 . O9 . C10 . 123.70(17) yes
Mn3 . O15 . C16 . 117.95(16) yes
Mn3 . O15 . H151 . 107.5 no
C16 . O15 . H151 . 112.4 no
Mn2 . O17 . C18 . 120.69(15) yes
Mn1 . O22 . N21 . 111.86(13) yes
Mn2 . O29 . N42 . 117.62(13) yes
Mn2 . O30 . C31 . 131.86(16) yes
Mn1 . O35 . N34 . 114.39(13) yes
C43 . O42 . H421 . 100.3 no
O22 . N21 . Mn2 . 113.77(14) yes
O22 . N21 . C20 . 121.2(2) yes
Mn2 . N21 . C20 . 124.96(17) yes
O35 . N34 . Mn2 . 114.04(14) yes
O35 . N34 . C33 . 115.38(19) yes
Mn2 . N34 . C33 . 130.38(17) yes
O29 . N42 . Mn3 . 114.72(14) yes
O29 . N42 . C53 . 116.8(2) yes
Mn3 . N42 . C53 . 127.92(17) yes
O5 . C6 . H61 . 111.8 no
O5 . C6 . H62 . 110.8 no
H61 . C6 . H62 . 107.1 no
O5 . C6 . H63 . 110.5 no
H61 . C6 . H63 . 109.3 no
H62 . C6 . H63 . 107.1 no
O9 . C10 . C11 . 118.4(3) yes
O9 . C10 . C50 . 122.7(2) yes
C11 . C10 . C50 . 118.8(3) yes
C10 . C11 . C12 . 120.8(3) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C13 . 120.7(3) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . C14 . 120.1(3) yes
C12 . C13 . H131 . 121.1 no
C14 . C13 . H131 . 118.8 no
C13 . C14 . C50 . 121.1(3) yes
C13 . C14 . H141 . 120.6 no
C50 . C14 . H141 . 118.3 no
O15 . C16 . H161 . 108.5 no
O15 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.8 no
O15 . C16 . H163 . 110.0 no
H161 . C16 . H163 . 109.0 no
H162 . C16 . H163 . 109.8 no
O17 . C18 . C19 . 121.6(2) yes
O17 . C18 . C28 . 118.5(2) yes
C19 . C18 . C28 . 119.8(2) yes
C18 . C19 . C20 . 121.7(2) yes
C18 . C19 . C25 . 117.4(2) yes
C20 . C19 . C25 . 120.6(2) yes
C19 . C20 . N21 . 120.9(2) yes
C19 . C20 . C23 . 119.8(2) yes
N21 . C20 . C23 . 119.0(2) yes
C20 . C23 . C24 . 112.4(2) yes
C20 . C23 . H231 . 108.7 no
C24 . C23 . H231 . 109.6 no
C20 . C23 . H232 . 108.9 no
C24 . C23 . H232 . 109.8 no
H231 . C23 . H232 . 107.2 no
C23 . C24 . H241 . 110.1 no
C23 . C24 . H242 . 112.7 no
H241 . C24 . H242 . 107.9 no
C23 . C24 . H243 . 113.1 no
H241 . C24 . H243 . 106.7 no
H242 . C24 . H243 . 106.0 no
C19 . C25 . C26 . 122.4(3) yes
C19 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 118.2 no
C25 . C26 . C27 . 119.1(2) yes
C25 . C26 . H261 . 120.4 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 120.4(3) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 119.2 no
C18 . C28 . C27 . 120.7(2) yes
C18 . C28 . H281 . 118.7 no
C27 . C28 . H281 . 120.6 no
O30 . C31 . C32 . 123.9(2) yes
O30 . C31 . C41 . 116.7(2) yes
C32 . C31 . C41 . 119.4(2) yes
C31 . C32 . C33 . 123.2(2) yes
C31 . C32 . C38 . 117.6(2) yes
C33 . C32 . C38 . 119.2(2) yes
C32 . C33 . N34 . 120.1(2) yes
C32 . C33 . C36 . 120.5(2) yes
N34 . C33 . C36 . 119.3(2) yes
C33 . C36 . C37 . 112.1(2) yes
C33 . C36 . H361 . 108.2 no
C37 . C36 . H361 . 110.0 no
C33 . C36 . H362 . 108.9 no
C37 . C36 . H362 . 108.5 no
H361 . C36 . H362 . 109.1 no
C36 . C37 . H371 . 111.0 no
C36 . C37 . H372 . 108.4 no
H371 . C37 . H372 . 109.0 no
C36 . C37 . H373 . 111.4 no
H371 . C37 . H373 . 107.3 no
H372 . C37 . H373 . 109.7 no
C32 . C38 . C39 . 122.2(2) yes
C32 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 118.1 no
C38 . C39 . C40 . 119.2(2) yes
C38 . C39 . H391 . 119.6 no
C40 . C39 . H391 . 121.1 no
C39 . C40 . C41 . 120.1(2) yes
C39 . C40 . H401 . 120.5 no
C41 . C40 . H401 . 119.3 no
C31 . C41 . C40 . 121.5(2) yes
C31 . C41 . H411 . 117.2 no
C40 . C41 . H411 . 121.3 no
O42 . C43 . H431 . 110.0 no
O42 . C43 . H432 . 110.4 no
H431 . C43 . H432 . 107.3 no
O42 . C43 . H433 . 108.5 no
H431 . C43 . H433 . 109.9 no
H432 . C43 . H433 . 110.7 no
C52 . C45 . C53 . 110.0(2) yes
C52 . C45 . H451 . 109.1 no
C53 . C45 . H451 . 107.7 no
C52 . C45 . H452 . 110.9 no
C53 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 109.7 no
O7 . C49 . H491 . 108.1 no
O7 . C49 . H492 . 107.2 no
H491 . C49 . H492 . 108.9 no
O7 . C49 . H493 . 103.9 no
H491 . C49 . H493 . 110.9 no
H492 . C49 . H493 . 117.3 no
C10 . C50 . C14 . 118.5(2) yes
C10 . C50 . C53 . 121.6(2) yes
C14 . C50 . C53 . 119.8(2) yes
C45 . C52 . H521 . 111.6 no
C45 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 108.0 no
C45 . C52 . H523 . 109.3 no
H521 . C52 . H523 . 109.6 no
H522 . C52 . H523 . 108.7 no
C45 . C53 . C50 . 120.5(2) yes
C45 . C53 . N42 . 120.0(2) yes
C50 . C53 . N42 . 119.4(2) 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
Mn1 . Mn3 2_566 3.1336(5) yes
Mn1 . O5 2_566 1.9252(17) yes
Mn1 . O7 2_566 1.9214(17) yes
Mn1 . Mn1 2_566 3.1913(7) yes
Mn1 . Mn2 . 3.0630(5) yes
Mn1 . Mn3 . 3.1813(5) yes
Mn1 . O3 . 1.9079(16) yes
Mn1 . O5 . 2.2911(17) yes
Mn1 . O22 . 2.1418(18) yes
Mn1 . O35 . 1.8886(18) yes
Mn2 . Mn3 . 3.2677(5) yes
Mn2 . O3 . 1.8555(17) yes
Mn2 . O17 . 1.8879(17) yes
Mn2 . O29 . 1.9227(17) yes
Mn2 . O30 . 1.8435(17) yes
Mn2 . N21 . 1.996(2) yes
Mn2 . N34 . 2.015(2) yes
Mn3 . O3 . 1.9065(16) yes
Mn3 . O5 . 2.2577(17) yes
Mn3 . O7 . 1.9653(18) yes
Mn3 . O9 . 1.8509(18) yes
Mn3 . O15 . 2.2392(18) yes
Mn3 . N42 . 1.994(2) yes
O5 . C6 . 1.416(3) yes
O7 . C49 . 1.406(3) yes
O9 . C10 . 1.324(3) yes
O15 . C16 . 1.432(3) yes
O15 . H151 . 0.828 no
O17 . C18 . 1.340(3) yes
O22 . N21 . 1.335(3) yes
O29 . N42 . 1.372(2) yes
O30 . C31 . 1.324(3) yes
O35 . N34 . 1.372(2) yes
O42 . C43 . 1.388(6) yes
O42 . H421 . 0.840 no
N21 . C20 . 1.300(3) yes
N34 . C33 . 1.303(3) yes
N42 . C53 . 1.309(3) yes
C6 . H61 . 0.946 no
C6 . H62 . 0.956 no
C6 . H63 . 0.942 no
C10 . C11 . 1.409(4) yes
C10 . C50 . 1.424(4) yes
C11 . C12 . 1.374(4) yes
C11 . H111 . 0.928 no
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.929 no
C13 . C14 . 1.371(4) yes
C13 . H131 . 0.921 no
C14 . C50 . 1.415(3) yes
C14 . H141 . 0.920 no
C16 . H161 . 0.955 no
C16 . H162 . 0.959 no
C16 . H163 . 0.959 no
C18 . C19 . 1.424(3) yes
C18 . C28 . 1.390(3) yes
C19 . C20 . 1.463(4) yes
C19 . C25 . 1.392(3) yes
C20 . C23 . 1.516(3) yes
C23 . C24 . 1.518(4) yes
C23 . H231 . 0.957 no
C23 . H232 . 0.962 no
C24 . H241 . 0.945 no
C24 . H242 . 0.959 no
C24 . H243 . 0.951 no
C25 . C26 . 1.386(4) yes
C25 . H251 . 0.932 no
C26 . C27 . 1.383(4) yes
C26 . H261 . 0.934 no
C27 . C28 . 1.384(3) yes
C27 . H271 . 0.925 no
C28 . H281 . 0.922 no
C31 . C32 . 1.412(3) yes
C31 . C41 . 1.407(3) yes
C32 . C33 . 1.462(3) yes
C32 . C38 . 1.418(3) yes
C33 . C36 . 1.501(3) yes
C36 . C37 . 1.513(4) yes
C36 . H361 . 0.954 no
C36 . H362 . 0.978 no
C37 . H371 . 0.959 no
C37 . H372 . 0.959 no
C37 . H373 . 0.956 no
C38 . C39 . 1.381(4) yes
C38 . H381 . 0.925 no
C39 . C40 . 1.395(4) yes
C39 . H391 . 0.924 no
C40 . C41 . 1.373(4) yes
C40 . H401 . 0.904 no
C41 . H411 . 0.924 no
C43 . H431 . 0.958 no
C43 . H432 . 0.960 no
C43 . H433 . 0.968 no
C45 . C52 . 1.526(4) yes
C45 . C53 . 1.502(3) yes
C45 . H451 . 0.961 no
C45 . H452 . 0.970 no
C49 . H491 . 0.972 no
C49 . H492 . 0.943 no
C49 . H493 . 0.943 no
C50 . C53 . 1.465(3) yes
C52 . H521 . 0.955 no
C52 . H522 . 0.950 no
C52 . H523 . 0.948 no
