#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001208.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_7001208
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            'C65 H92 Mn6 N6 O27'
_chemical_formula_weight         1719.04
_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                91.749(2)
_cell_angle_beta                 107.077(2)
_cell_angle_gamma                115.261(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2582(4)
_cell_length_b                   12.3804(4)
_cell_length_c                   14.8895(5)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1921.47(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'Bruker SMART'
_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  0.058
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41182
_diffrn_reflns_theta_full        27.781
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.849
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombohedral plate'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10620
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001148
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.04P)² + 0.71P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1220
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1220
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8300
_reflns_number_total             10653
_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   0.0670
_oxford_refine_ls_scale          0.4650(5)
_oxford_reflns_number_all        10620
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b822235e.txt
_cod_data_source_block           EB8048
_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               7001208
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 0.55577(4) 0.10802(4) 0.58808(3) 0.0201 1.0000 Uani . . . . . . .
Mn2 Mn 0.31547(4) 0.02170(4) 0.66632(3) 0.0230 1.0000 Uani . . . . . . .
Mn3 Mn 0.44933(4) -0.15286(4) 0.65972(3) 0.0217 1.0000 Uani . . . . . . .
O4 O 0.44372(17) -0.00523(17) 0.64042(12) 0.0224 1.0000 Uani . . . . . . .
O5 O 0.64020(18) 0.21135(18) 0.51182(13) 0.0240 1.0000 Uani . . . . . . .
C6 C 0.7027(3) 0.3324(3) 0.54479(17) 0.0237 1.0000 Uani . . . . . . .
C7 C 0.8245(3) 0.3983(3) 0.5386(2) 0.0300 1.0000 Uani . . . . . . .
C8 C 0.8932(3) 0.5213(3) 0.5718(2) 0.0335 1.0000 Uani . . . . . . .
C9 C 0.8410(3) 0.5830(3) 0.6114(2) 0.0335 1.0000 Uani . . . . . . .
C10 C 0.7194(3) 0.5189(3) 0.6159(2) 0.0300 1.0000 Uani . . . . . . .
C11 C 0.6485(3) 0.3938(3) 0.58336(18) 0.0245 1.0000 Uani . . . . . . .
C12 C 0.5196(3) 0.3297(3) 0.59100(18) 0.0236 1.0000 Uani . . . . . . .
N13 N 0.4753(2) 0.2166(2) 0.59976(15) 0.0236 1.0000 Uani . . . . . . .
O14 O 0.35530(18) 0.16303(19) 0.60692(14) 0.0266 1.0000 Uani . . . . . . .
C15 C 0.4385(3) 0.3929(3) 0.5903(2) 0.0336 1.0000 Uani . . . . . . .
O16 O 0.18427(19) 0.0412(2) 0.69402(14) 0.0299 1.0000 Uani . . . . . . .
C17 C 0.1708(3) 0.0277(3) 0.77953(19) 0.0274 1.0000 Uani . . . . . . .
C18 C 0.1427(3) 0.1094(3) 0.8236(2) 0.0348 1.0000 Uani . . . . . . .
C19 C 0.1276(3) 0.1006(3) 0.9113(2) 0.0397 1.0000 Uani . . . . . . .
C20 C 0.1401(3) 0.0105(3) 0.9589(2) 0.0376 1.0000 Uani . . . . . . .
C21 C 0.1655(3) -0.0729(3) 0.9165(2) 0.0313 1.0000 Uani . . . . . . .
C22 C 0.1815(2) -0.0668(3) 0.82643(19) 0.0253 1.0000 Uani . . . . . . .
C23 C 0.2105(3) -0.1567(3) 0.78641(19) 0.0262 1.0000 Uani . . . . . . .
N24 N 0.2705(2) -0.1289(2) 0.72546(15) 0.0238 1.0000 Uani . . . . . . .
O25 O 0.29443(18) -0.21693(18) 0.68905(14) 0.0262 1.0000 Uani . . . . . . .
C26 C 0.1698(3) -0.2796(3) 0.8153(2) 0.0352 1.0000 Uani . . . . . . .
O27 O 0.46703(18) -0.29507(18) 0.67703(14) 0.0260 1.0000 Uani . . . . . . .
C28 C 0.5800(3) -0.2872(3) 0.72844(19) 0.0249 1.0000 Uani . . . . . . .
C29 C 0.5814(3) -0.3713(3) 0.7899(2) 0.0315 1.0000 Uani . . . . . . .
C30 C 0.6957(3) -0.3675(3) 0.8458(2) 0.0369 1.0000 Uani . . . . . . .
C31 C 0.8113(3) -0.2809(3) 0.8421(2) 0.0351 1.0000 Uani . . . . . . .
C32 C 0.8128(3) -0.1988(3) 0.7821(2) 0.0293 1.0000 Uani . . . . . . .
C33 C 0.6983(3) -0.1999(3) 0.72347(18) 0.0240 1.0000 Uani . . . . . . .
C34 C 0.7051(3) -0.1129(3) 0.65807(18) 0.0237 1.0000 Uani . . . . . . .
N35 N 0.6101(2) -0.0871(2) 0.62799(15) 0.0221 1.0000 Uani . . . . . . .
O36 O 0.61537(17) -0.00982(17) 0.56163(12) 0.0223 1.0000 Uani . . . . . . .
C37 C 0.8186(3) -0.0554(3) 0.6262(2) 0.0341 1.0000 Uani . . . . . . .
C38 C 0.7611(3) 0.2197(3) 0.79982(19) 0.0244 1.0000 Uani . . . . . . .
O39 O 0.7155(2) 0.1974(2) 0.71000(14) 0.0342 1.0000 Uani . . . . . . .
O40 O 0.7022(2) 0.1658(2) 0.85430(15) 0.0325 1.0000 Uani . . . . . . .
C41 C 0.8961(3) 0.3230(3) 0.8440(2) 0.0304 1.0000 Uani . . . . . . .
C42 C 0.8815(4) 0.4399(3) 0.8459(3) 0.0600 1.0000 Uani . . . . . . .
C43 C 0.9769(3) 0.3262(5) 0.7825(3) 0.0619 1.0000 Uani . . . . . . .
C44 C 0.9600(3) 0.3121(3) 0.9453(2) 0.0419 1.0000 Uani . . . . . . .
O45 O 0.4601(2) 0.1371(2) 0.80822(14) 0.0315 1.0000 Uani . . . . . . .
C46 C 0.4803(4) 0.2554(4) 0.8421(3) 0.0527 1.0000 Uani . . . . . . .
O47 O 0.1748(2) -0.1125(2) 0.53172(14) 0.0339 1.0000 Uani . U . . . . .
C48 C 0.0410(11) -0.1578(11) 0.4964(8) 0.0988 0.5000 Uani . U . 1 1 . .
O49 O 0.5647(2) -0.07638(19) 0.81408(13) 0.0292 1.0000 Uani . . . . . . .
C50 C 0.5284(3) -0.1246(3) 0.8928(2) 0.0393 1.0000 Uani . . . . . . .
O51 O -0.0645(5) -0.1592(7) 0.4229(5) 0.0697 0.5000 Uani . U . 1 2 . .
C52 C -0.1282(9) -0.2706(12) 0.3904(7) 0.0815 0.5000 Uani . U . 1 2 . .
O53 O -0.2755(6) -0.5323(6) 0.2560(5) 0.0743 0.5000 Uani . U . 1 1 . .
C54 C -0.2086(7) -0.4482(7) 0.3308(5) 0.0417 0.5000 Uani . U . 1 1 . .
H261 H 0.1680 -0.3360 0.7701 0.0592 1.0000 Uiso R . . . . . .
H263 H 0.2265 -0.2749 0.8764 0.0592 1.0000 Uiso R . . . . . .
H262 H 0.0865 -0.3089 0.8190 0.0593 1.0000 Uiso R . . . . . .
H181 H 0.1368 0.1716 0.7933 0.0508 1.0000 Uiso R . . . . . .
H153 H 0.3609 0.3507 0.5374 0.0588 1.0000 Uiso R . . . . . .
H152 H 0.4189 0.3876 0.6476 0.0587 1.0000 Uiso R . . . . . .
H151 H 0.4822 0.4762 0.5842 0.0584 1.0000 Uiso R . . . . . .
H101 H 0.6847 0.5602 0.6424 0.0400 1.0000 Uiso R . . . . . .
H91 H 0.8882 0.6660 0.6350 0.0405 1.0000 Uiso R . . . . . .
H81 H 0.9748 0.5655 0.5688 0.0434 1.0000 Uiso R . . . . . .
H71 H 0.8591 0.3573 0.5119 0.0421 1.0000 Uiso R . . . . . .
H321 H 0.8920 -0.1398 0.7812 0.0395 1.0000 Uiso R . . . . . .
H311 H 0.8881 -0.2761 0.8809 0.0473 1.0000 Uiso R . . . . . .
H373 H 0.7894 -0.0672 0.5581 0.0586 1.0000 Uiso R . . . . . .
H372 H 0.8653 0.0302 0.6512 0.0588 1.0000 Uiso R . . . . . .
H371 H 0.8736 -0.0913 0.6465 0.0589 1.0000 Uiso R . . . . . .
H291 H 0.5041 -0.4306 0.7927 0.0444 1.0000 Uiso R . . . . . .
H211 H 0.1720 -0.1355 0.9476 0.0408 1.0000 Uiso R . . . . . .
H301 H 0.6930 -0.4250 0.8856 0.0527 1.0000 Uiso R . . . . . .
H201 H 0.1318 0.0049 1.0193 0.0509 1.0000 Uiso R . . . . . .
H441 H 1.0460 0.3771 0.9702 0.0576 1.0000 Uiso R . . . . . .
H443 H 0.9124 0.3175 0.9854 0.0579 1.0000 Uiso R . . . . . .
H442 H 0.9611 0.2351 0.9446 0.0581 1.0000 Uiso R . . . . . .
H191 H 0.1109 0.1568 0.9398 0.0532 1.0000 Uiso R . . . . . .
H421 H 0.9647 0.5092 0.8761 0.0807 1.0000 Uiso R . . . . . .
H422 H 0.8268 0.4356 0.8829 0.0813 1.0000 Uiso R . . . . . .
H423 H 0.8440 0.4492 0.7817 0.0810 1.0000 Uiso R . . . . . .
H432 H 1.0618 0.3923 0.8113 0.0915 1.0000 Uiso R . . . . . .
H431 H 0.9805 0.2506 0.7791 0.0917 1.0000 Uiso R . . . . . .
H433 H 0.9387 0.3371 0.7196 0.0916 1.0000 Uiso R . . . . . .
H451 H 0.5301 0.1421 0.8194 0.0521 1.0000 Uiso R . . . . . .
H502 H 0.4660 -0.2078 0.8725 0.0575 1.0000 Uiso R . . . . . .
H491 H 0.6081 -0.0024 0.8253 0.0466 1.0000 Uiso R . . . . . .
H503 H 0.6011 -0.1170 0.9439 0.0583 1.0000 Uiso R . . . . . .
H461 H 0.5232 0.2786 0.9101 0.0800 1.0000 Uiso R . . . . . .
H463 H 0.4005 0.2579 0.8267 0.0802 1.0000 Uiso R . . . . . .
H462 H 0.5307 0.3132 0.8115 0.0803 1.0000 Uiso R . . . . . .
H501 H 0.4916 -0.0807 0.9155 0.0584 1.0000 Uiso R . . . . . .
H471 H 0.2005 -0.1243 0.4900 0.0561 1.0000 Uiso R . . . . . .
H482 H 0.0157 -0.1206 0.5395 0.1053 0.5000 Uiso R . . 1 1 . .
H481 H 0.0005 -0.2449 0.4940 0.1052 0.5000 Uiso R . . 1 1 . .
H483 H 0.0102 -0.1409 0.4325 0.1050 0.5000 Uiso R . . 1 1 . .
H511 H -0.0915 -0.1149 0.3985 0.1258 0.5000 Uiso R . . 1 2 . .
H542 H -0.1948 -0.3724 0.3117 0.0548 0.5000 Uiso R . . 1 1 . .
H541 H -0.1288 -0.4474 0.3593 0.0551 0.5000 Uiso R . . 1 1 . .
H543 H -0.2524 -0.4615 0.3744 0.0546 0.5000 Uiso R . . 1 1 . .
H472 H 0.1221 -0.0993 0.4938 0.0562 0.5000 Uiso R . . 1 2 . .
H523 H -0.0718 -0.3036 0.3836 0.1512 0.5000 Uiso R . . 1 2 . .
H521 H -0.1695 -0.3107 0.4341 0.1511 0.5000 Uiso R . . 1 2 . .
H522 H -0.1921 -0.2859 0.3289 0.1511 0.5000 Uiso R . . 1 2 . .
H531 H -0.3300 -0.5814 0.2750 0.0761 0.5000 Uiso R . . 1 1 . .
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'
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'
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'
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
O36 2_656 Mn1 . Mn1 2_656 37.77(4) yes
O36 2_656 Mn1 . Mn2 . 81.48(4) yes
Mn1 2_656 Mn1 . Mn2 . 100.775(19) yes
O36 2_656 Mn1 . Mn3 . 87.51(4) yes
Mn1 2_656 Mn1 . Mn3 . 70.458(16) yes
Mn2 . Mn1 . Mn3 . 59.498(12) yes
O36 2_656 Mn1 . O4 . 84.95(7) yes
Mn1 2_656 Mn1 . O4 . 86.13(6) yes
Mn2 . Mn1 . O4 . 29.93(6) yes
Mn3 . Mn1 . O4 . 29.62(6) yes
O36 2_656 Mn1 . O5 . 83.61(7) yes
Mn1 2_656 Mn1 . O5 . 86.06(6) yes
Mn2 . Mn1 . O5 . 144.83(6) yes
Mn3 . Mn1 . O5 . 151.07(6) yes
O4 . Mn1 . O5 . 168.39(8) yes
O36 2_656 Mn1 . N13 . 86.44(8) yes
Mn1 2_656 Mn1 . N13 . 124.20(7) yes
Mn2 . Mn1 . N13 . 59.04(6) yes
Mn3 . Mn1 . N13 . 118.47(6) yes
O4 . Mn1 . N13 . 88.85(8) yes
O36 2_656 Mn1 . O36 . 86.19(7) yes
Mn1 2_656 Mn1 . O36 . 48.42(5) yes
Mn2 . Mn1 . O36 . 119.05(5) yes
Mn3 . Mn1 . O36 . 60.53(5) yes
O4 . Mn1 . O36 . 89.86(8) yes
O36 2_656 Mn1 . O39 . 174.52(7) yes
Mn1 2_656 Mn1 . O39 . 139.50(7) yes
Mn2 . Mn1 . O39 . 104.00(6) yes
Mn3 . Mn1 . O39 . 95.52(6) yes
O4 . Mn1 . O39 . 99.94(8) yes
O5 . Mn1 . N13 . 88.45(8) yes
O5 . Mn1 . O36 . 91.37(8) yes
N13 . Mn1 . O36 . 172.60(9) yes
O5 . Mn1 . O39 . 91.58(8) yes
N13 . Mn1 . O39 . 96.08(9) yes
O36 . Mn1 . O39 . 91.32(8) yes
Mn1 . Mn2 . Mn3 . 60.539(12) yes
Mn1 . Mn2 . O4 . 29.86(6) yes
Mn3 . Mn2 . O4 . 30.73(6) yes
Mn1 . Mn2 . O14 . 61.98(5) yes
Mn3 . Mn2 . O14 . 121.79(6) yes
O4 . Mn2 . O14 . 91.65(8) yes
Mn1 . Mn2 . O16 . 152.94(7) yes
Mn3 . Mn2 . O16 . 146.46(7) yes
O4 . Mn2 . O16 . 177.20(9) yes
O14 . Mn2 . O16 . 91.11(8) yes
Mn1 . Mn2 . N24 . 118.15(6) yes
Mn3 . Mn2 . N24 . 58.12(6) yes
O4 . Mn2 . N24 . 88.40(8) yes
O14 . Mn2 . N24 . 178.59(9) yes
O16 . Mn2 . N24 . 88.82(9) yes
Mn1 . Mn2 . O45 . 86.54(5) yes
Mn3 . Mn2 . O45 . 94.53(5) yes
O4 . Mn2 . O45 . 89.29(8) yes
O14 . Mn2 . O45 . 90.53(8) yes
O16 . Mn2 . O45 . 91.17(8) yes
Mn1 . Mn2 . O47 . 93.87(5) yes
Mn3 . Mn2 . O47 . 79.65(6) yes
O4 . Mn2 . O47 . 87.62(8) yes
O14 . Mn2 . O47 . 95.84(8) yes
O16 . Mn2 . O47 . 91.61(9) yes
N24 . Mn2 . O45 . 90.87(8) yes
N24 . Mn2 . O47 . 82.75(8) yes
O45 . Mn2 . O47 . 172.99(8) yes
O5 2_656 Mn3 . Mn2 . 93.95(5) yes
O5 2_656 Mn3 . Mn1 . 77.31(5) yes
Mn2 . Mn3 . Mn1 . 59.964(12) yes
O5 2_656 Mn3 . O4 . 86.06(7) yes
Mn2 . Mn3 . O4 . 30.59(5) yes
Mn1 . Mn3 . O4 . 29.42(5) yes
O5 2_656 Mn3 . O25 . 99.39(7) yes
Mn2 . Mn3 . O25 . 62.25(6) yes
Mn1 . Mn3 . O25 . 121.63(6) yes
O4 . Mn3 . O25 . 92.70(8) yes
O5 2_656 Mn3 . O27 . 93.35(8) yes
Mn2 . Mn3 . O27 . 153.83(6) yes
Mn1 . Mn3 . O27 . 146.20(6) yes
O4 . Mn3 . O27 . 175.53(8) yes
O25 . Mn3 . O27 . 91.76(8) yes
O5 2_656 Mn3 . N35 . 80.13(8) yes
Mn2 . Mn3 . N35 . 117.94(7) yes
Mn1 . Mn3 . N35 . 58.48(6) yes
O4 . Mn3 . N35 . 87.46(8) yes
O25 . Mn3 . N35 . 179.48(9) yes
O5 2_656 Mn3 . O49 . 169.65(7) yes
Mn2 . Mn3 . O49 . 88.25(6) yes
Mn1 . Mn3 . O49 . 95.16(5) yes
O4 . Mn3 . O49 . 90.77(8) yes
O25 . Mn3 . O49 . 90.59(8) yes
O27 . Mn3 . N35 . 88.07(9) yes
O27 . Mn3 . O49 . 89.04(8) yes
N35 . Mn3 . O49 . 89.90(8) yes
Mn3 . O4 . Mn2 . 118.67(9) yes
Mn3 . O4 . Mn1 . 120.96(9) yes
Mn2 . O4 . Mn1 . 120.22(10) yes
Mn3 2_656 O5 . Mn1 . 119.14(9) yes
Mn3 2_656 O5 . C6 . 115.06(14) yes
Mn1 . O5 . C6 . 117.99(15) yes
O5 . C6 . C7 . 118.4(2) yes
O5 . C6 . C11 . 122.4(2) yes
C7 . C6 . C11 . 119.2(3) yes
C6 . C7 . C8 . 121.1(3) yes
C6 . C7 . H71 . 118.8 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 120.2(3) yes
C7 . C8 . H81 . 121.5 no
C9 . C8 . H81 . 118.4 no
C8 . C9 . C10 . 119.1(3) yes
C8 . C9 . H91 . 120.1 no
C10 . C9 . H91 . 120.7 no
C9 . C10 . C11 . 121.6(3) yes
C9 . C10 . H101 . 119.0 no
C11 . C10 . H101 . 119.4 no
C6 . C11 . C10 . 118.8(3) yes
C6 . C11 . C12 . 121.9(3) yes
C10 . C11 . C12 . 119.3(3) yes
C11 . C12 . N13 . 119.6(2) yes
C11 . C12 . C15 . 121.6(2) yes
N13 . C12 . C15 . 118.8(2) yes
Mn1 . N13 . C12 . 126.15(18) yes
Mn1 . N13 . O14 . 116.99(17) yes
C12 . N13 . O14 . 116.4(2) yes
N13 . O14 . Mn2 . 116.03(15) yes
C12 . C15 . H153 . 107.4 no
C12 . C15 . H152 . 108.8 no
H153 . C15 . H152 . 109.0 no
C12 . C15 . H151 . 110.8 no
H153 . C15 . H151 . 110.3 no
H152 . C15 . H151 . 110.5 no
Mn2 . O16 . C17 . 120.28(17) yes
O16 . C17 . C18 . 118.5(3) yes
O16 . C17 . C22 . 122.7(3) yes
C18 . C17 . C22 . 118.7(3) yes
C17 . C18 . C19 . 121.5(3) yes
C17 . C18 . H181 . 118.7 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 120.6(3) yes
C18 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . C21 . 119.3(3) yes
C19 . C20 . H201 . 121.1 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 121.6(3) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 118.5 no
C17 . C22 . C21 . 118.2(3) yes
C17 . C22 . C23 . 122.9(2) yes
C21 . C22 . C23 . 118.9(3) yes
C22 . C23 . N24 . 118.8(3) yes
C22 . C23 . C26 . 120.2(2) yes
N24 . C23 . C26 . 120.9(3) yes
Mn2 . N24 . C23 . 127.2(2) yes
Mn2 . N24 . O25 . 115.70(15) yes
C23 . N24 . O25 . 116.7(2) yes
N24 . O25 . Mn3 . 113.56(15) yes
C23 . C26 . H261 . 110.8 no
C23 . C26 . H263 . 110.7 no
H261 . C26 . H263 . 109.3 no
C23 . C26 . H262 . 110.1 no
H261 . C26 . H262 . 108.0 no
H263 . C26 . H262 . 107.8 no
Mn3 . O27 . C28 . 119.85(18) yes
O27 . C28 . C29 . 118.1(3) yes
O27 . C28 . C33 . 123.4(2) yes
C29 . C28 . C33 . 118.5(2) yes
C28 . C29 . C30 . 121.0(3) yes
C28 . C29 . H291 . 119.5 no
C30 . C29 . H291 . 119.5 no
C29 . C30 . C31 . 120.4(3) yes
C29 . C30 . H301 . 118.7 no
C31 . C30 . H301 . 120.9 no
C30 . C31 . C32 . 119.9(3) yes
C30 . C31 . H311 . 120.8 no
C32 . C31 . H311 . 119.3 no
C31 . C32 . C33 . 121.5(3) yes
C31 . C32 . H321 . 118.9 no
C33 . C32 . H321 . 119.6 no
C28 . C33 . C32 . 118.7(2) yes
C28 . C33 . C34 . 122.1(2) yes
C32 . C33 . C34 . 119.3(2) yes
C33 . C34 . N35 . 118.6(2) yes
C33 . C34 . C37 . 120.9(2) yes
N35 . C34 . C37 . 120.5(2) yes
Mn3 . N35 . C34 . 127.56(18) yes
Mn3 . N35 . O36 . 114.86(15) yes
C34 . N35 . O36 . 117.5(2) yes
N35 . O36 . Mn1 2_656 112.09(14) yes
N35 . O36 . Mn1 . 112.11(13) yes
Mn1 2_656 O36 . Mn1 . 93.81(7) yes
C34 . C37 . H373 . 108.8 no
C34 . C37 . H372 . 110.6 no
H373 . C37 . H372 . 108.8 no
C34 . C37 . H371 . 110.6 no
H373 . C37 . H371 . 108.8 no
H372 . C37 . H371 . 109.3 no
O39 . C38 . O40 . 125.1(3) yes
O39 . C38 . C41 . 116.1(2) yes
O40 . C38 . C41 . 118.8(2) yes
Mn1 . O39 . C38 . 147.8(2) yes
C38 . C41 . C42 . 105.9(3) yes
C38 . C41 . C43 . 110.4(3) yes
C42 . C41 . C43 . 109.3(3) yes
C38 . C41 . C44 . 111.4(2) yes
C42 . C41 . C44 . 109.5(3) yes
C43 . C41 . C44 . 110.2(3) yes
C41 . C42 . H421 . 109.7 no
C41 . C42 . H422 . 108.8 no
H421 . C42 . H422 . 108.8 no
C41 . C42 . H423 . 110.1 no
H421 . C42 . H423 . 109.4 no
H422 . C42 . H423 . 110.0 no
C41 . C43 . H432 . 109.4 no
C41 . C43 . H431 . 107.9 no
H432 . C43 . H431 . 110.2 no
C41 . C43 . H433 . 110.2 no
H432 . C43 . H433 . 109.4 no
H431 . C43 . H433 . 109.7 no
C41 . C44 . H441 . 109.2 no
C41 . C44 . H443 . 109.8 no
H441 . C44 . H443 . 109.2 no
C41 . C44 . H442 . 109.3 no
H441 . C44 . H442 . 110.3 no
H443 . C44 . H442 . 108.9 no
Mn2 . O45 . C46 . 124.1(2) yes
Mn2 . O45 . H451 . 114.9 no
C46 . O45 . H451 . 105.4 no
O45 . C46 . H461 . 111.5 no
O45 . C46 . H463 . 110.1 no
H461 . C46 . H463 . 108.9 no
O45 . C46 . H462 . 109.9 no
H461 . C46 . H462 . 109.0 no
H463 . C46 . H462 . 107.3 no
Mn2 . O47 . C48 . 127.9(5) yes
Mn2 . O47 . H471 . 119.2 no
C48 . O47 . H471 . 110.6 no
Mn2 . O47 . H471 . 119.2 no
Mn2 . O47 . H472 . 121.8 no
H471 . O47 . H472 . 90.4 no
O47 . C48 . H482 . 108.8 no
O47 . C48 . H481 . 109.4 no
H482 . C48 . H481 . 108.5 no
O47 . C48 . H483 . 112.6 no
H482 . C48 . H483 . 108.6 no
H481 . C48 . H483 . 108.9 no
Mn3 . O49 . C50 . 125.54(18) yes
Mn3 . O49 . H491 . 113.8 no
C50 . O49 . H491 . 113.5 no
O49 . C50 . H502 . 110.1 no
O49 . C50 . H503 . 111.0 no
H502 . C50 . H503 . 110.0 no
O49 . C50 . H501 . 109.2 no
H502 . C50 . H501 . 108.3 no
H503 . C50 . H501 . 108.2 no
C52 . O51 . H511 . 118.1 no
O51 . C52 . H523 . 109.7 no
O51 . C52 . H521 . 109.4 no
H523 . C52 . H521 . 108.6 no
O51 . C52 . H522 . 110.9 no
H523 . C52 . H522 . 108.8 no
H521 . C52 . H522 . 109.5 no
C54 . O53 . H531 . 100.6 no
O53 . C54 . H542 . 108.5 no
O53 . C54 . H541 . 109.9 no
H542 . C54 . H541 . 109.0 no
O53 . C54 . H543 . 110.0 no
H542 . C54 . H543 . 109.6 no
H541 . C54 . H543 . 109.8 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 . O36 2_656 2.3999(19) yes
Mn1 . Mn1 2_656 3.2012(8) yes
Mn1 . Mn2 . 3.2529(5) yes
Mn1 . Mn3 . 3.2716(6) yes
Mn1 . O4 . 1.8740(18) yes
Mn1 . O5 . 1.9093(18) yes
Mn1 . N13 . 2.007(2) yes
Mn1 . O36 . 1.9650(18) yes
Mn1 . O39 . 2.072(2) yes
Mn2 . Mn3 . 3.2375(6) yes
Mn2 . O4 . 1.8780(18) yes
Mn2 . O14 . 1.9239(19) yes
Mn2 . O16 . 1.8784(19) yes
Mn2 . N24 . 2.016(2) yes
Mn2 . O45 . 2.259(2) yes
Mn2 . O47 . 2.252(2) yes
Mn3 . O5 2_656 2.4114(18) yes
Mn3 . O4 . 1.8857(19) yes
Mn3 . O25 . 1.9100(19) yes
Mn3 . O27 . 1.8799(19) yes
Mn3 . N35 . 1.993(2) yes
Mn3 . O49 . 2.235(2) yes
O5 . C6 . 1.352(3) yes
C6 . C7 . 1.396(4) yes
C6 . C11 . 1.407(4) yes
C7 . C8 . 1.374(4) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.397(4) yes
C8 . H81 . 0.929 no
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.930 no
C10 . C11 . 1.395(4) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.476(4) yes
C12 . N13 . 1.295(3) yes
C12 . C15 . 1.503(4) yes
N13 . O14 . 1.370(3) yes
C15 . H153 . 0.953 no
C15 . H152 . 0.950 no
C15 . H151 . 0.961 no
O16 . C17 . 1.338(3) yes
C17 . C18 . 1.400(4) yes
C17 . C22 . 1.414(4) yes
C18 . C19 . 1.374(4) yes
C18 . H181 . 0.923 no
C19 . C20 . 1.378(5) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.382(4) yes
C20 . H201 . 0.936 no
C21 . C22 . 1.411(3) yes
C21 . H211 . 0.935 no
C22 . C23 . 1.463(4) yes
C23 . N24 . 1.296(3) yes
C23 . C26 . 1.505(4) yes
N24 . O25 . 1.378(3) yes
C26 . H261 . 0.943 no
C26 . H263 . 0.952 no
C26 . H262 . 0.946 no
O27 . C28 . 1.331(3) yes
C28 . C29 . 1.409(4) yes
C28 . C33 . 1.417(4) yes
C29 . C30 . 1.384(4) yes
C29 . H291 . 0.933 no
C30 . C31 . 1.384(5) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.371(4) yes
C31 . H311 . 0.924 no
C32 . C33 . 1.413(4) yes
C32 . H321 . 0.937 no
C33 . C34 . 1.467(3) yes
C34 . N35 . 1.296(3) yes
C34 . C37 . 1.494(4) yes
N35 . O36 . 1.392(3) yes
C37 . H373 . 0.954 no
C37 . H372 . 0.961 no
C37 . H371 . 0.942 no
C38 . O39 . 1.258(3) yes
C38 . O40 . 1.261(3) yes
C38 . C41 . 1.520(4) yes
C41 . C42 . 1.533(5) yes
C41 . C43 . 1.523(5) yes
C41 . C44 . 1.521(4) yes
C42 . H421 . 0.969 no
C42 . H422 . 0.971 no
C42 . H423 . 0.966 no
C43 . H432 . 0.962 no
C43 . H431 . 0.957 no
C43 . H433 . 0.959 no
C44 . H441 . 0.961 no
C44 . H443 . 0.968 no
C44 . H442 . 0.959 no
O45 . C46 . 1.425(4) yes
O45 . H451 . 0.800 no
C46 . H461 . 0.962 no
C46 . H463 . 0.952 no
C46 . H462 . 0.953 no
O47 . C48 . 1.405(12) yes
O47 . H471 . 0.809 no
O47 . H471 . 0.809 no
O47 . H472 . 0.803 no
C48 . H482 . 0.969 no
C48 . H481 . 0.970 no
C48 . H483 . 0.980 no
O49 . C50 . 1.431(3) yes
O49 . H491 . 0.819 no
C50 . H502 . 0.954 no
C50 . H503 . 0.953 no
C50 . H501 . 0.950 no
O51 . C52 . 1.251(13) yes
O51 . H511 . 0.801 no
C52 . H523 . 0.967 no
C52 . H521 . 0.961 no
C52 . H522 . 0.964 no
O53 . C54 . 1.288(9) yes
O53 . H531 . 0.820 no
C54 . H542 . 0.948 no
C54 . H541 . 0.940 no
C54 . H543 . 0.935 no
