#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001214.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_7001214
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            'C70 H96 Mn6 N6 O24'
_chemical_formula_weight         1735.13
_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                112.975(9)
_cell_angle_beta                 95.825(9)
_cell_angle_gamma                118.889(7)
_cell_formula_units_Z            1
_cell_length_a                   13.521(2)
_cell_length_b                   13.6880(19)
_cell_length_c                   13.814(2)
_cell_measurement_reflns_used    6464
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1922.9(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.908
_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  0.0864
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17799
_diffrn_reflns_theta_full        25.279
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         1.716
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10695
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.07P)² +15.83P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1886
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1886
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                9800
_reflns_number_total             10695
_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   0.0828
_oxford_refine_ls_scale          0.4809(9)
_oxford_reflns_number_all        10695
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b822235e.txt
_cod_data_source_block           EB8041
_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_cell_volume        1923.0(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7001214
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 0.49416(7) 0.10045(7) 0.61005(7) 0.0137 1.0000 Uani . . . . . . .
Mn2 Mn 0.27749(7) -0.11226(8) 0.64749(7) 0.0170 1.0000 Uani . . . . . . .
Mn3 Mn 0.52567(7) -0.09725(8) 0.66488(7) 0.0159 1.0000 Uani . . . . . . .
O4 O 0.4370(3) -0.0281(3) 0.6493(3) 0.0156 1.0000 Uani . . . . . . .
O5 O 0.5334(3) 0.2067(4) 0.5429(3) 0.0184 1.0000 Uani . . . . . . .
C6 C 0.5190(5) 0.3042(5) 0.5802(5) 0.0175 1.0000 Uani . . . . . . .
C7 C 0.6014(5) 0.4162(5) 0.5791(5) 0.0226 1.0000 Uani . . . . . . .
C8 C 0.5927(5) 0.5194(5) 0.6129(5) 0.0241 1.0000 Uani . . . . . . .
C9 C 0.4995(5) 0.5150(5) 0.6499(6) 0.0261 1.0000 Uani . . . . . . .
C10 C 0.4174(5) 0.4054(6) 0.6503(6) 0.0275 1.0000 Uani . . . . . . .
C11 C 0.4212(5) 0.2975(5) 0.6148(5) 0.0211 1.0000 Uani . . . . . . .
C12 C 0.3250(5) 0.1794(6) 0.6099(5) 0.0222 1.0000 Uani . . . . . . .
N13 N 0.3419(4) 0.0942(4) 0.6074(4) 0.0173 1.0000 Uani . . . . . . .
O14 O 0.2450(3) -0.0161(4) 0.5953(4) 0.0209 1.0000 Uani . . . . . . .
C15 C 0.2048(6) 0.1617(7) 0.6078(7) 0.0346 1.0000 Uani . . . . . . .
C16 C 0.1344(6) 0.1384(9) 0.5007(8) 0.0487 1.0000 Uani . . . . . . .
O17 O 0.1180(3) -0.2049(4) 0.6405(4) 0.0243 1.0000 Uani . . . . . . .
C18 C 0.0838(5) -0.2428(5) 0.7136(5) 0.0231 1.0000 Uani . . . . . . .
C19 C -0.0221(6) -0.2578(6) 0.7280(6) 0.0301 1.0000 Uani . U . . . . .
C20 C -0.0636(6) -0.2971(6) 0.8030(6) 0.0318 1.0000 Uani . U . . . . .
C21 C -0.0001(7) -0.3193(6) 0.8645(6) 0.0346 1.0000 Uani . . . . . . .
C22 C 0.1034(6) -0.3086(6) 0.8496(5) 0.0276 1.0000 Uani . . . . . . .
C23 C 0.1486(5) -0.2710(5) 0.7736(5) 0.0231 1.0000 Uani . . . . . . .
C24 C 0.2516(5) -0.2727(5) 0.7525(5) 0.0221 1.0000 Uani . . . . . . .
N25 N 0.3087(4) -0.2150(4) 0.7006(4) 0.0201 1.0000 Uani . . . . . . .
O26 O 0.3940(3) -0.2349(4) 0.6705(4) 0.0219 1.0000 Uani . . . . . . .
C27 C 0.2856(5) -0.3510(6) 0.7807(6) 0.0274 1.0000 Uani . . . . . . .
C28 C 0.1974(6) -0.4951(6) 0.7003(6) 0.0334 1.0000 Uani . . . . . . .
O29 O 0.6198(3) -0.1590(4) 0.6775(4) 0.0207 1.0000 Uani . . . . . . .
C30 C 0.7363(5) -0.0796(5) 0.7416(5) 0.0193 1.0000 Uani . . . . . . .
C31 C 0.7828(5) -0.1226(6) 0.7988(5) 0.0259 1.0000 Uani . . . . . . .
C32 C 0.9030(6) -0.0451(6) 0.8680(5) 0.0266 1.0000 Uani . . . . . . .
C33 C 0.9796(5) 0.0748(6) 0.8793(6) 0.0297 1.0000 Uani . . . . . . .
C34 C 0.9359(5) 0.1171(6) 0.8231(5) 0.0242 1.0000 Uani . . . . . . .
C35 C 0.8149(5) 0.0431(5) 0.7536(5) 0.0208 1.0000 Uani . . . . . . .
C36 C 0.7755(5) 0.0928(5) 0.6928(5) 0.0209 1.0000 Uani . . . . . . .
N37 N 0.6601(4) 0.0393(4) 0.6496(4) 0.0160 1.0000 Uani . . . . . . .
O38 O 0.6247(3) 0.0810(4) 0.5851(3) 0.0174 1.0000 Uani . . . . . . .
C39 C 0.8663(4) 0.2059(5) 0.6855(5) 0.0206 1.0000 Uani . . . . . . .
C40 C 0.8888(5) 0.3301(6) 0.7771(6) 0.0289 1.0000 Uani . . . . . . .
C41 C 0.6109(5) 0.3021(5) 0.8752(5) 0.0204 1.0000 Uani . . . . . . .
O42 O 0.5975(3) 0.2664(4) 0.7726(3) 0.0227 1.0000 Uani . . . . . . .
O43 O 0.5784(4) 0.2281(4) 0.9158(4) 0.0285 1.0000 Uani . . . . . . .
C44 C 0.6724(5) 0.4465(5) 0.9576(5) 0.0234 1.0000 Uani . . . . . . .
C45 C 0.6062(6) 0.4606(6) 1.0407(6) 0.0321 1.0000 Uani . . . . . . .
C46 C 0.6723(7) 0.5167(6) 0.8950(6) 0.0396 1.0000 Uani . . . . . . .
C47 C 0.8030(5) 0.5010(6) 1.0227(6) 0.0320 1.0000 Uani . . . . . . .
O48 O 0.3394(4) 0.0376(4) 0.8293(4) 0.0280 1.0000 Uani . . . . . . .
C49 C 0.2785(8) 0.0955(8) 0.8705(8) 0.0520 1.0000 Uani . . . . . . .
O50 O 0.2226(3) -0.2798(4) 0.4766(3) 0.0222 1.0000 Uani . . . . . . .
C51 C 0.1356(5) -0.4104(5) 0.4439(5) 0.0252 1.0000 Uani . . . . . . .
O52 O 0.6008(4) 0.0317(4) 0.8480(4) 0.0295 1.0000 Uani . . . . . . .
C53 C 0.6178(7) 0.0042(7) 0.9342(6) 0.0364 1.0000 Uani . . . . . . .
H71 H 0.6658 0.4208 0.5544 0.0243 1.0000 Uiso R . . . . . .
H81 H 0.6499 0.5938 0.6108 0.0266 1.0000 Uiso R . . . . . .
H91 H 0.4925 0.5858 0.6744 0.0328 1.0000 Uiso R . . . . . .
H151 H 0.2193 0.2369 0.6689 0.0497 1.0000 Uiso R . . . . . .
H152 H 0.1570 0.0892 0.6163 0.0497 1.0000 Uiso R . . . . . .
H161 H 0.0600 0.1273 0.5039 0.0542 1.0000 Uiso R . . . . . .
H162 H 0.1808 0.2106 0.4915 0.0542 1.0000 Uiso R . . . . . .
H163 H 0.1184 0.0629 0.4388 0.0542 1.0000 Uiso R . . . . . .
H191 H -0.0668 -0.2422 0.6856 0.0393 1.0000 Uiso R . . . . . .
H201 H -0.1359 -0.3069 0.8123 0.0436 1.0000 Uiso R . . . . . .
H211 H -0.0278 -0.3439 0.9169 0.0456 1.0000 Uiso R . . . . . .
H221 H 0.1464 -0.3250 0.8927 0.0347 1.0000 Uiso R . . . . . .
H271 H 0.2894 -0.3324 0.8553 0.0383 1.0000 Uiso R . . . . . .
H272 H 0.3630 -0.3266 0.7761 0.0383 1.0000 Uiso R . . . . . .
H281 H 0.2233 -0.5395 0.7215 0.0455 1.0000 Uiso R . . . . . .
H282 H 0.1197 -0.5211 0.7045 0.0455 1.0000 Uiso R . . . . . .
H283 H 0.1933 -0.5153 0.6253 0.0455 1.0000 Uiso R . . . . . .
H311 H 0.7312 -0.2064 0.7884 0.0304 1.0000 Uiso R . . . . . .
H321 H 0.9321 -0.0738 0.9086 0.0320 1.0000 Uiso R . . . . . .
H331 H 1.0630 0.1270 0.9244 0.0300 1.0000 Uiso R . . . . . .
H341 H 0.9891 0.2005 0.8330 0.0291 1.0000 Uiso R . . . . . .
H391 H 0.9397 0.2115 0.6933 0.0233 1.0000 Uiso R . . . . . .
H392 H 0.8356 0.1945 0.6141 0.0233 1.0000 Uiso R . . . . . .
H401 H 0.9463 0.4012 0.7712 0.0315 1.0000 Uiso R . . . . . .
H402 H 0.9196 0.3418 0.8485 0.0315 1.0000 Uiso R . . . . . .
H403 H 0.8154 0.3247 0.7693 0.0315 1.0000 Uiso R . . . . . .
H451 H 0.6431 0.5494 1.0926 0.0376 1.0000 Uiso R . . . . . .
H452 H 0.6103 0.4189 1.0806 0.0376 1.0000 Uiso R . . . . . .
H453 H 0.5239 0.4214 1.0000 0.0376 1.0000 Uiso R . . . . . .
H461 H 0.7112 0.6059 0.9473 0.0443 1.0000 Uiso R . . . . . .
H462 H 0.7143 0.5072 0.8448 0.0443 1.0000 Uiso R . . . . . .
H463 H 0.5911 0.4803 0.8535 0.0443 1.0000 Uiso R . . . . . .
H471 H 0.8447 0.5907 1.0746 0.0294 1.0000 Uiso R . . . . . .
H472 H 0.8016 0.4575 1.0625 0.0294 1.0000 Uiso R . . . . . .
H473 H 0.8434 0.4883 0.9715 0.0294 1.0000 Uiso R . . . . . .
H481 H 0.4010 0.0603 0.8744 0.0329 1.0000 Uiso R . . . . . .
H491 H 0.2093 0.0606 0.8098 0.0606 1.0000 Uiso R . . . . . .
H492 H 0.2538 0.0774 0.9269 0.0606 1.0000 Uiso R . . . . . .
H493 H 0.3306 0.1863 0.9016 0.0606 1.0000 Uiso R . . . . . .
H501 H 0.2543 -0.2646 0.4321 0.0239 1.0000 Uiso R . . . . . .
H511 H 0.1073 -0.4124 0.5038 0.0261 1.0000 Uiso R . . . . . .
H512 H 0.1711 -0.4574 0.4283 0.0261 1.0000 Uiso R . . . . . .
H513 H 0.0696 -0.4485 0.3786 0.0261 1.0000 Uiso R . . . . . .
H521 H 0.6234 0.1066 0.8697 0.0358 1.0000 Uiso R . . . . . .
H571 H 0.3539 0.4027 0.6757 0.0362 1.0000 Uiso R . . . . . .
H651 H 0.5890 -0.0843 0.9003 0.0485 1.0000 Uiso R . . . . . .
H652 H 0.7011 0.0566 0.9798 0.0485 1.0000 Uiso R . . . . . .
H653 H 0.5731 0.0200 0.9796 0.0485 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
O38 2_656 Mn1 . Mn1 2_656 36.19(8) yes
O38 2_656 Mn1 . Mn2 . 79.27(9) yes
Mn1 2_656 Mn1 . Mn2 . 98.12(4) yes
O38 2_656 Mn1 . Mn3 . 86.22(9) yes
Mn1 2_656 Mn1 . Mn3 . 69.92(3) yes
Mn2 . Mn1 . Mn3 . 59.51(3) yes
O38 2_656 Mn1 . O4 . 84.91(15) yes
Mn1 2_656 Mn1 . O4 . 86.05(12) yes
Mn2 . Mn1 . O4 . 30.14(11) yes
Mn3 . Mn1 . O4 . 29.70(11) yes
O38 2_656 Mn1 . O5 . 84.80(15) yes
Mn1 2_656 Mn1 . O5 . 86.28(13) yes
Mn2 . Mn1 . O5 . 145.29(12) yes
Mn3 . Mn1 . O5 . 149.97(12) yes
O4 . Mn1 . O5 . 169.65(17) yes
O38 2_656 Mn1 . N13 . 85.51(16) yes
Mn1 2_656 Mn1 . N13 . 121.69(14) yes
Mn2 . Mn1 . N13 . 59.58(12) yes
Mn3 . Mn1 . N13 . 119.02(13) yes
O4 . Mn1 . N13 . 89.37(16) yes
O38 2_656 Mn1 . O38 . 84.29(15) yes
Mn1 2_656 Mn1 . O38 . 48.10(12) yes
Mn2 . Mn1 . O38 . 118.22(11) yes
Mn3 . Mn1 . O38 . 60.30(11) yes
O4 . Mn1 . O38 . 89.76(15) yes
O38 2_656 Mn1 . O42 . 175.33(15) yes
Mn1 2_656 Mn1 . O42 . 144.60(12) yes
Mn2 . Mn1 . O42 . 104.13(11) yes
Mn3 . Mn1 . O42 . 98.26(12) yes
O4 . Mn1 . O42 . 99.64(16) yes
O5 . Mn1 . N13 . 88.76(17) yes
O5 . Mn1 . O38 . 90.28(16) yes
N13 . Mn1 . O38 . 169.79(19) yes
O5 . Mn1 . O42 . 90.63(16) yes
N13 . Mn1 . O42 . 93.44(18) yes
O38 . Mn1 . O42 . 96.73(16) yes
Mn1 . Mn2 . Mn3 . 60.62(3) yes
Mn1 . Mn2 . O4 . 29.94(11) yes
Mn3 . Mn2 . O4 . 30.99(11) yes
Mn1 . Mn2 . O14 . 61.78(11) yes
Mn3 . Mn2 . O14 . 121.82(11) yes
O4 . Mn2 . O14 . 91.70(15) yes
Mn1 . Mn2 . O17 . 152.03(14) yes
Mn3 . Mn2 . O17 . 146.40(13) yes
O4 . Mn2 . O17 . 176.66(18) yes
O14 . Mn2 . O17 . 90.30(17) yes
Mn1 . Mn2 . N25 . 118.97(13) yes
Mn3 . Mn2 . N25 . 58.85(13) yes
O4 . Mn2 . N25 . 89.05(17) yes
O14 . Mn2 . N25 . 179.10(18) yes
O17 . Mn2 . N25 . 88.93(19) yes
Mn1 . Mn2 . O48 . 90.77(11) yes
Mn3 . Mn2 . O48 . 96.63(12) yes
O4 . Mn2 . O48 . 91.00(16) yes
O14 . Mn2 . O48 . 91.54(18) yes
O17 . Mn2 . O48 . 91.62(18) yes
Mn1 . Mn2 . O50 . 93.56(10) yes
Mn3 . Mn2 . O50 . 78.33(11) yes
O4 . Mn2 . O50 . 88.61(15) yes
O14 . Mn2 . O50 . 97.86(16) yes
O17 . Mn2 . O50 . 88.46(17) yes
N25 . Mn2 . O48 . 88.96(18) yes
N25 . Mn2 . O50 . 81.65(17) yes
O48 . Mn2 . O50 . 170.60(16) yes
O5 2_656 Mn3 . Mn2 . 91.41(9) yes
O5 2_656 Mn3 . Mn1 . 78.65(9) yes
Mn2 . Mn3 . Mn1 . 59.87(2) yes
O5 2_656 Mn3 . O4 . 87.27(15) yes
Mn2 . Mn3 . O4 . 30.83(10) yes
Mn1 . Mn3 . O4 . 29.35(10) yes
O5 2_656 Mn3 . O26 . 96.93(15) yes
Mn2 . Mn3 . O26 . 61.71(13) yes
Mn1 . Mn3 . O26 . 121.21(13) yes
O4 . Mn3 . O26 . 92.54(16) yes
O5 2_656 Mn3 . O29 . 91.43(16) yes
Mn2 . Mn3 . O29 . 152.58(12) yes
Mn1 . Mn3 . O29 . 147.13(12) yes
O4 . Mn3 . O29 . 176.47(16) yes
O26 . Mn3 . O29 . 90.87(17) yes
O5 2_656 Mn3 . N37 . 79.78(16) yes
Mn2 . Mn3 . N37 . 118.72(14) yes
Mn1 . Mn3 . N37 . 58.93(13) yes
O4 . Mn3 . N37 . 87.93(17) yes
O26 . Mn3 . N37 . 176.66(19) yes
O5 2_656 Mn3 . O52 . 169.49(14) yes
Mn2 . Mn3 . O52 . 91.29(13) yes
Mn1 . Mn3 . O52 . 93.98(12) yes
O4 . Mn3 . O52 . 89.86(17) yes
O26 . Mn3 . O52 . 93.29(18) yes
O29 . Mn3 . N37 . 88.61(17) yes
O29 . Mn3 . O52 . 90.84(18) yes
N37 . Mn3 . O52 . 90.02(18) yes
Mn3 . O4 . Mn2 . 118.17(18) yes
Mn3 . O4 . Mn1 . 120.95(18) yes
Mn2 . O4 . Mn1 . 119.93(19) yes
Mn3 2_656 O5 . Mn1 . 117.23(18) yes
Mn3 2_656 O5 . C6 . 110.5(3) yes
Mn1 . O5 . C6 . 120.2(3) yes
O5 . C6 . C7 . 118.0(5) yes
O5 . C6 . C11 . 124.0(5) yes
C7 . C6 . C11 . 117.9(5) yes
C6 . C7 . C8 . 122.4(5) yes
C6 . C7 . H71 . 118.6 no
C8 . C7 . H71 . 118.9 no
C7 . C8 . C9 . 119.9(5) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . C10 . 118.3(5) yes
C8 . C9 . H91 . 121.2 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . C11 . 123.8(6) yes
C9 . C10 . H571 . 118.1 no
C11 . C10 . H571 . 118.1 no
C6 . C11 . C10 . 117.6(5) yes
C6 . C11 . C12 . 121.5(5) yes
C10 . C11 . C12 . 120.9(5) yes
C11 . C12 . N13 . 121.3(5) yes
C11 . C12 . C15 . 117.9(5) yes
N13 . C12 . C15 . 120.9(5) yes
Mn1 . N13 . C12 . 126.7(4) yes
Mn1 . N13 . O14 . 116.0(4) yes
C12 . N13 . O14 . 117.1(4) yes
N13 . O14 . Mn2 . 117.7(3) yes
C12 . C15 . C16 . 113.7(6) yes
C12 . C15 . H151 . 109.0 no
C16 . C15 . H151 . 108.5 no
C12 . C15 . H152 . 108.2 no
C16 . C15 . H152 . 108.0 no
H151 . C15 . H152 . 109.5 no
C15 . C16 . H161 . 110.0 no
C15 . C16 . H162 . 109.0 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.4 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
Mn2 . O17 . C18 . 125.1(4) yes
O17 . C18 . C19 . 116.9(6) yes
O17 . C18 . C23 . 123.0(5) yes
C19 . C18 . C23 . 120.1(6) yes
C18 . C19 . C20 . 120.2(6) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 120.4(6) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.4(6) yes
C20 . C21 . H211 . 119.9 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . C23 . 121.5(6) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.1 no
C18 . C23 . C22 . 117.2(6) yes
C18 . C23 . C24 . 122.9(5) yes
C22 . C23 . C24 . 119.7(6) yes
C23 . C24 . N25 . 120.0(5) yes
C23 . C24 . C27 . 120.5(5) yes
N25 . C24 . C27 . 119.2(5) yes
Mn2 . N25 . C24 . 127.6(4) yes
Mn2 . N25 . O26 . 115.5(3) yes
C24 . N25 . O26 . 116.7(5) yes
N25 . O26 . Mn3 . 115.8(3) yes
C24 . C27 . C28 . 112.9(5) yes
C24 . C27 . H271 . 108.8 no
C28 . C27 . H271 . 109.4 no
C24 . C27 . H272 . 108.3 no
C28 . C27 . H272 . 107.9 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . H281 . 109.3 no
C27 . C28 . H282 . 108.8 no
H281 . C28 . H282 . 109.5 no
C27 . C28 . H283 . 110.3 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
Mn3 . O29 . C30 . 121.5(3) yes
O29 . C30 . C31 . 117.2(5) yes
O29 . C30 . C35 . 123.6(5) yes
C31 . C30 . C35 . 119.2(5) yes
C30 . C31 . C32 . 120.7(5) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 119.9(6) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 120.0(5) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 122.1(5) yes
C33 . C34 . H341 . 119.1 no
C35 . C34 . H341 . 118.8 no
C30 . C35 . C34 . 118.0(5) yes
C30 . C35 . C36 . 122.8(5) yes
C34 . C35 . C36 . 119.1(5) yes
C35 . C36 . N37 . 118.5(5) yes
C35 . C36 . C39 . 120.6(5) yes
N37 . C36 . C39 . 120.9(5) yes
Mn3 . N37 . C36 . 127.5(4) yes
Mn3 . N37 . O38 . 115.0(3) yes
C36 . N37 . O38 . 117.4(4) yes
N37 . O38 . Mn1 2_656 108.5(3) yes
N37 . O38 . Mn1 . 114.3(3) yes
Mn1 2_656 O38 . Mn1 . 95.71(15) yes
C36 . C39 . C40 . 110.3(5) yes
C36 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 110.1 no
C36 . C39 . H392 . 109.0 no
C40 . C39 . H392 . 108.6 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 109.5 no
C39 . C40 . H402 . 108.7 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 110.2 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
O42 . C41 . O43 . 125.1(5) yes
O42 . C41 . C44 . 117.9(5) yes
O43 . C41 . C44 . 117.0(5) yes
Mn1 . O42 . C41 . 141.3(4) yes
C41 . C44 . C45 . 108.7(5) yes
C41 . C44 . C46 . 111.1(5) yes
C45 . C44 . C46 . 110.9(6) yes
C41 . C44 . C47 . 106.6(5) yes
C45 . C44 . C47 . 109.1(5) yes
C46 . C44 . C47 . 110.3(5) yes
C44 . C45 . H451 . 110.0 no
C44 . C45 . H452 . 109.2 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 109.2 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C44 . C46 . H461 . 109.8 no
C44 . C46 . H462 . 109.3 no
H461 . C46 . H462 . 109.5 no
C44 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C44 . C47 . H471 . 109.4 no
C44 . C47 . H472 . 109.3 no
H471 . C47 . H472 . 109.5 no
C44 . C47 . H473 . 109.8 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
Mn2 . O48 . C49 . 124.0(5) yes
Mn2 . O48 . H481 . 118.3 no
C49 . O48 . H481 . 117.6 no
O48 . C49 . H491 . 108.7 no
O48 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
O48 . C49 . H493 . 110.0 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
Mn2 . O50 . C51 . 122.4(3) yes
Mn2 . O50 . H501 . 119.0 no
C51 . O50 . H501 . 118.6 no
O50 . C51 . H511 . 108.7 no
O50 . C51 . H512 . 110.1 no
H511 . C51 . H512 . 109.5 no
O50 . C51 . H513 . 109.6 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
Mn3 . O52 . C53 . 128.8(4) yes
Mn3 . O52 . H521 . 116.0 no
C53 . O52 . H521 . 115.2 no
O52 . C53 . H651 . 108.5 no
O52 . C53 . H652 . 110.6 no
H651 . C53 . H652 . 109.5 no
O52 . C53 . H653 . 109.3 no
H651 . C53 . H653 . 109.5 no
H652 . C53 . H653 . 109.5 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 . O38 2_656 2.461(4) yes
Mn1 . Mn1 2_656 3.2897(17) yes
Mn1 . Mn2 . 3.2510(11) yes
Mn1 . Mn3 . 3.2753(12) yes
Mn1 . O4 . 1.872(4) yes
Mn1 . O5 . 1.915(4) yes
Mn1 . N13 . 2.015(5) yes
Mn1 . O38 . 1.952(4) yes
Mn1 . O42 . 2.115(4) yes
Mn2 . Mn3 . 3.2392(12) yes
Mn2 . O4 . 1.883(3) yes
Mn2 . O14 . 1.918(4) yes
Mn2 . O17 . 1.868(4) yes
Mn2 . N25 . 2.003(5) yes
Mn2 . O48 . 2.260(4) yes
Mn2 . O50 . 2.271(4) yes
Mn3 . O5 2_656 2.478(4) yes
Mn3 . O4 . 1.892(4) yes
Mn3 . O26 . 1.904(4) yes
Mn3 . O29 . 1.864(4) yes
Mn3 . N37 . 1.987(4) yes
Mn3 . O52 . 2.193(4) yes
O5 . C6 . 1.348(6) yes
C6 . C7 . 1.401(8) yes
C6 . C11 . 1.426(8) yes
C7 . C8 . 1.373(8) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.391(9) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.372(8) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.392(9) yes
C10 . H571 . 0.950 no
C11 . C12 . 1.473(7) yes
C12 . N13 . 1.281(8) yes
C12 . C15 . 1.519(8) yes
N13 . O14 . 1.368(5) yes
C15 . C16 . 1.499(11) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
O17 . C18 . 1.333(7) yes
C18 . C19 . 1.392(8) yes
C18 . C23 . 1.424(9) yes
C19 . C20 . 1.393(9) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.363(11) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.380(9) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.411(8) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.460(8) yes
C24 . N25 . 1.304(7) yes
C24 . C27 . 1.510(8) yes
N25 . O26 . 1.374(6) yes
C27 . C28 . 1.515(9) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
O29 . C30 . 1.325(6) yes
C30 . C31 . 1.408(8) yes
C30 . C35 . 1.414(7) yes
C31 . C32 . 1.381(8) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.383(9) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.370(8) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.394(8) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.469(8) yes
C36 . N37 . 1.301(7) yes
C36 . C39 . 1.492(7) yes
N37 . O38 . 1.387(6) yes
C39 . C40 . 1.525(9) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . O42 . 1.266(7) yes
C41 . O43 . 1.263(7) yes
C41 . C44 . 1.535(8) yes
C44 . C45 . 1.535(9) yes
C44 . C46 . 1.524(9) yes
C44 . C47 . 1.539(8) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
O48 . C49 . 1.415(9) yes
O48 . H481 . 0.820 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
O50 . C51 . 1.419(6) yes
O50 . H501 . 0.820 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
O52 . C53 . 1.411(8) yes
O52 . H521 . 0.820 no
C53 . H651 . 0.950 no
C53 . H652 . 0.950 no
C53 . H653 . 0.950 no
loop_
_oxford_twin_element_scale_factors
0.6647(14)
0.3353(14)
