#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002640.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_7002640
loop_
_publ_author_name
'Inglis, Ross'
'Taylor, Stephanie M.'
'Jones, Leigh F.'
'Papaefstathiou, Giannis S.'
'Perlepes, Spyros P.'
'Datta, Saiti'
'Hill, Stephen'
'Wernsdorfer, Wolfgang'
'Brechin, Euan K.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Twisting, bending, stretching: strategies for making ferromagnetic
 [MnIII3] triangles
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9157
_journal_paper_doi               10.1039/b911820a
_journal_year                    2009
_chemical_compound_source        'Ross Inglis, RI62'
_chemical_formula_moiety         'C47 H37 Mn3 N6 O9, 1.5(C5 H5 N)'
_chemical_formula_sum            'C54.5 H44.5 Mn3 N7.5 O9'
_chemical_formula_weight         1113.28
_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
_audit_creation_date             07-11-05
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                106.695(3)
_cell_angle_beta                 101.405(3)
_cell_angle_gamma                94.588(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3147(5)
_cell_length_b                   15.4284(7)
_cell_length_c                   16.1150(8)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2382.2(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8323
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         1.356
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_recrystallization_method
;
Slow evaporation of pyridine/ethanol.
;
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.000329
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.09P)² + 7.39P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2433
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2433
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5686
_reflns_number_total             8323
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.09
_oxford_diffrn_Wilson_scale      134.41
_oxford_refine_ls_r_factor_ref   0.1358
_oxford_refine_ls_scale          0.3054(5)
_oxford_reflns_number_all        8322
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            b911820a.txt
_cod_data_source_block           EB7157
_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               7002640
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 0.00408(12) 0.33329(8) 0.08257(8) 0.0202 1.0000 Uani . U . . . . .
O2 O 0.1518(5) 0.2922(3) 0.1453(4) 0.0204 1.0000 Uani . U . . . . .
Mn3 Mn 0.12819(13) 0.17110(8) 0.14901(9) 0.0230 1.0000 Uani . . . . . . .
O4 O -0.0269(6) 0.1371(4) 0.0548(4) 0.0328 1.0000 Uani . . . . . . .
N5 N -0.0788(7) 0.2024(4) 0.0202(5) 0.0263 1.0000 Uani . . . . . . .
C6 C -0.1768(9) 0.1728(6) -0.0482(6) 0.0289 1.0000 Uani . . . . . . .
C7 C -0.2494(8) 0.2308(6) -0.0913(6) 0.0267 1.0000 Uani . . . . . . .
C8 C -0.2267(8) 0.3259(6) -0.0551(6) 0.0228 1.0000 Uani . . . . . . .
O9 O -0.1400(5) 0.3720(4) 0.0185(4) 0.0258 1.0000 Uani . . . . . . .
C10 C -0.3082(8) 0.3759(7) -0.1015(6) 0.0312 1.0000 Uani . . . . . . .
C11 C -0.4045(9) 0.3327(7) -0.1784(7) 0.0394 1.0000 Uani . . . . . . .
C12 C -0.4248(10) 0.2386(7) -0.2129(6) 0.0395 1.0000 Uani . . . . . . .
C13 C -0.3477(9) 0.1890(6) -0.1701(6) 0.0369 1.0000 Uani . . . . . . .
O14 O 0.0802(6) 0.0566(4) 0.1620(4) 0.0317 1.0000 Uani . U . . . . .
C15 C 0.1173(9) 0.0200(6) 0.2267(6) 0.0309 1.0000 Uani . . . . . . .
C16 C 0.2191(9) 0.0663(6) 0.3042(6) 0.0321 1.0000 Uani . . . . . . .
C17 C 0.2836(9) 0.1578(7) 0.3207(5) 0.0320 1.0000 Uani . . . . . . .
N18 N 0.2599(7) 0.2055(5) 0.2663(5) 0.0274 1.0000 Uani . . . . . . .
O19 O 0.3343(6) 0.2904(4) 0.2935(4) 0.0278 1.0000 Uani . . . . . . .
Mn20 Mn 0.23483(12) 0.38035(8) 0.25998(9) 0.0217 1.0000 Uani . . . . . . .
O21 O 0.3130(6) 0.4634(4) 0.3727(4) 0.0320 1.0000 Uani . U . . . . .
C22 C 0.3131(9) 0.5528(6) 0.4057(6) 0.0293 1.0000 Uani . . . . . . .
C23 C 0.2510(8) 0.6066(6) 0.3559(6) 0.0285 1.0000 Uani . . . . . . .
C24 C 0.1782(8) 0.5671(6) 0.2647(6) 0.0259 1.0000 Uani . . . . . . .
N25 N 0.1545(6) 0.4809(4) 0.2207(4) 0.0211 1.0000 Uani . . . . . . .
O26 O 0.0849(6) 0.4588(3) 0.1348(4) 0.0262 1.0000 Uani . . . . . . .
C27 C 0.2602(10) 0.7017(6) 0.3964(7) 0.0405 1.0000 Uani . . . . . . .
C28 C 0.3199(11) 0.7404(6) 0.4828(7) 0.0454 1.0000 Uani . . . . . . .
C29 C 0.3772(10) 0.6882(7) 0.5339(7) 0.0401 1.0000 Uani . . . . . . .
C30 C 0.3745(10) 0.5969(7) 0.4952(6) 0.0380 1.0000 Uani . . . . . . .
O31 O 0.0604(6) 0.3290(5) 0.3013(4) 0.0395 1.0000 Uani . . . . . . .
C32 C -0.0570(9) 0.3045(6) 0.2523(6) 0.0311 1.0000 Uani . . . . . . .
O33 O -0.1034(6) 0.3293(4) 0.1866(4) 0.0317 1.0000 Uani . . . . . . .
C34 C -0.1450(9) 0.2347(6) 0.2736(6) 0.0319 1.0000 Uani . . . . . . .
C35 C -0.2857(8) 0.2197(6) 0.2386(6) 0.0309 1.0000 Uani . . . . . . .
C36 C -0.3655(9) 0.1555(6) 0.2560(6) 0.0341 1.0000 Uani . . . . . . .
C37 C -0.3115(10) 0.1000(6) 0.3058(6) 0.0342 1.0000 Uani . . . . . . .
C38 C -0.1706(9) 0.1138(7) 0.3409(7) 0.0382 1.0000 Uani . . . . . . .
C39 C -0.0924(10) 0.1820(7) 0.3232(6) 0.0386 1.0000 Uani . . . . . . .
C40 C -0.1162(14) 0.0572(10) 0.3889(9) 0.0658 1.0000 Uani . . . . . . .
C41 C -0.1963(16) -0.0069(10) 0.4052(10) 0.0763 1.0000 Uani . . . . . . .
C42 C -0.3361(16) -0.0192(8) 0.3718(8) 0.0654 1.0000 Uani . . . . . . .
C43 C -0.3900(12) 0.0324(7) 0.3252(8) 0.0528 1.0000 Uani . . . . . . .
N44 N 0.4166(7) 0.4219(4) 0.2077(5) 0.0253 1.0000 Uani . . . . . . .
C45 C 0.5393(9) 0.4426(6) 0.2589(7) 0.0346 1.0000 Uani . . . . . . .
C46 C 0.6522(9) 0.4485(7) 0.2250(8) 0.0448 1.0000 Uani . . . . . . .
C47 C 0.6384(9) 0.4301(7) 0.1366(7) 0.0398 1.0000 Uani . . . . . . .
C48 C 0.5114(10) 0.4119(7) 0.0817(7) 0.0395 1.0000 Uani . . . . . . .
C49 C 0.4031(9) 0.4073(6) 0.1210(6) 0.0314 1.0000 Uani . . . . . . .
C50 C 0.2527(11) 0.0230(7) 0.3697(7) 0.0432 1.0000 Uani . . . . . . .
C51 C 0.1883(11) -0.0636(6) 0.3583(7) 0.0437 1.0000 Uani . . . . . . .
C52 C 0.0907(11) -0.1065(6) 0.2825(7) 0.0431 1.0000 Uani . . . . . . .
C53 C 0.0542(10) -0.0658(6) 0.2184(7) 0.0377 1.0000 Uani . . . . . . .
N54 N 0.2699(7) 0.1223(5) 0.0643(5) 0.0272 1.0000 Uani . . . . . . .
C55 C 0.3901(9) 0.1689(6) 0.0726(7) 0.0328 1.0000 Uani . . . . . . .
C56 C 0.4666(10) 0.1455(7) 0.0121(8) 0.0461 1.0000 Uani . . . . . . .
C57 C 0.4186(11) 0.0712(8) -0.0620(8) 0.0548 1.0000 Uani . . . . . . .
C58 C 0.2929(11) 0.0214(7) -0.0738(7) 0.0465 1.0000 Uani . . . . . . .
C59 C 0.2237(10) 0.0501(6) -0.0087(6) 0.0329 1.0000 Uani . . . . . . .
N60 N 0.1013(7) 0.3245(4) -0.0420(5) 0.0250 1.0000 Uani . . . . . . .
C61 C 0.1778(9) 0.2617(6) -0.0713(6) 0.0320 1.0000 Uani . . . . . . .
C62 C 0.2362(10) 0.2607(8) -0.1401(7) 0.0446 1.0000 Uani . . . . . . .
C63 C 0.2168(10) 0.3251(8) -0.1825(7) 0.0502 1.0000 Uani . . . . . . .
C64 C 0.1370(9) 0.3898(7) -0.1537(7) 0.0391 1.0000 Uani . . . . . . .
C65 C 0.0825(8) 0.3880(6) -0.0835(6) 0.0284 1.0000 Uani . . . . . . .
H61 H -0.2028 0.1101 -0.0721 0.0330 1.0000 Uiso R . . . . . .
H101 H -0.2950 0.4397 -0.0790 0.0371 1.0000 Uiso R . . . . . .
H111 H -0.4572 0.3668 -0.2066 0.0512 1.0000 Uiso R . . . . . .
H121 H -0.4892 0.2088 -0.2657 0.0461 1.0000 Uiso R . . . . . .
H131 H -0.3596 0.1254 -0.1938 0.0429 1.0000 Uiso R . . . . . .
H171 H 0.3465 0.1846 0.3745 0.0381 1.0000 Uiso R . . . . . .
H241 H 0.1450 0.6076 0.2358 0.0322 1.0000 Uiso R . . . . . .
H271 H 0.2237 0.7376 0.3628 0.0402 1.0000 Uiso R . . . . . .
H281 H 0.3233 0.8030 0.5093 0.0460 1.0000 Uiso R . . . . . .
H291 H 0.4163 0.7155 0.5941 0.0450 1.0000 Uiso R . . . . . .
H301 H 0.4149 0.5627 0.5288 0.0441 1.0000 Uiso R . . . . . .
H351 H -0.3232 0.2543 0.2040 0.0312 1.0000 Uiso R . . . . . .
H361 H -0.4577 0.1479 0.2349 0.0371 1.0000 Uiso R . . . . . .
H391 H 0.0000 0.1925 0.3472 0.0501 1.0000 Uiso R . . . . . .
H401 H -0.0240 0.0650 0.4109 0.0881 1.0000 Uiso R . . . . . .
H411 H -0.1588 -0.0439 0.4372 0.0911 1.0000 Uiso R . . . . . .
H421 H -0.3897 -0.0634 0.3838 0.0770 1.0000 Uiso R . . . . . .
H431 H -0.4820 0.0243 0.3044 0.0581 1.0000 Uiso R . . . . . .
H451 H 0.5486 0.4535 0.3204 0.0412 1.0000 Uiso R . . . . . .
H461 H 0.7367 0.4655 0.2639 0.0572 1.0000 Uiso R . . . . . .
H471 H 0.7127 0.4296 0.1128 0.0491 1.0000 Uiso R . . . . . .
H481 H 0.4990 0.4032 0.0209 0.0511 1.0000 Uiso R . . . . . .
H491 H 0.3176 0.3932 0.0853 0.0360 1.0000 Uiso R . . . . . .
H501 H 0.3191 0.0531 0.4211 0.0521 1.0000 Uiso R . . . . . .
H511 H 0.2102 -0.0920 0.4023 0.0492 1.0000 Uiso R . . . . . .
H521 H 0.0497 -0.1646 0.2754 0.0521 1.0000 Uiso R . . . . . .
H531 H -0.0131 -0.0959 0.1684 0.0461 1.0000 Uiso R . . . . . .
H551 H 0.4228 0.2194 0.1232 0.0361 1.0000 Uiso R . . . . . .
H561 H 0.5491 0.1792 0.0209 0.0531 1.0000 Uiso R . . . . . .
H571 H 0.4684 0.0532 -0.1050 0.0600 1.0000 Uiso R . . . . . .
H581 H 0.2579 -0.0291 -0.1240 0.0552 1.0000 Uiso R . . . . . .
H591 H 0.1401 0.0181 -0.0153 0.0371 1.0000 Uiso R . . . . . .
H611 H 0.1913 0.2173 -0.0436 0.0361 1.0000 Uiso R . . . . . .
H621 H 0.2898 0.2165 -0.1583 0.0501 1.0000 Uiso R . . . . . .
H631 H 0.2561 0.3249 -0.2301 0.0581 1.0000 Uiso R . . . . . .
H641 H 0.1200 0.4336 -0.1825 0.0462 1.0000 Uiso R . . . . . .
H651 H 0.0304 0.4322 -0.0629 0.0310 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
O2 . Mn1 . Mn3 . 30.92(15) yes
O2 . Mn1 . N5 . 89.4(3) yes
Mn3 . Mn1 . N5 . 60.1(2) yes
O2 . Mn1 . O9 . 178.7(3) yes
Mn3 . Mn1 . O9 . 148.75(17) yes
N5 . Mn1 . O9 . 89.9(3) yes
O2 . Mn1 . Mn20 . 34.08(16) yes
Mn3 . Mn1 . Mn20 . 59.31(4) yes
N5 . Mn1 . Mn20 . 119.1(2) yes
O9 . Mn1 . Mn20 . 147.06(18) yes
O2 . Mn1 . O26 . 92.0(2) yes
Mn3 . Mn1 . O26 . 121.86(18) yes
N5 . Mn1 . O26 . 176.3(3) yes
O9 . Mn1 . O26 . 88.6(2) yes
Mn20 . Mn1 . O26 . 63.40(17) yes
O2 . Mn1 . O33 . 89.5(2) yes
Mn3 . Mn1 . O33 . 79.11(17) yes
N5 . Mn1 . O33 . 87.1(3) yes
O9 . Mn1 . O33 . 91.6(2) yes
Mn20 . Mn1 . O33 . 75.79(16) yes
O2 . Mn1 . N60 . 93.4(2) yes
Mn3 . Mn1 . N60 . 100.52(17) yes
N5 . Mn1 . N60 . 87.1(3) yes
O9 . Mn1 . N60 . 85.4(2) yes
Mn20 . Mn1 . N60 . 109.70(16) yes
O26 . Mn1 . O33 . 96.3(3) yes
O26 . Mn1 . N60 . 89.4(2) yes
O33 . Mn1 . N60 . 173.5(2) yes
Mn1 . O2 . Mn3 . 117.7(3) yes
Mn1 . O2 . Mn20 . 112.3(3) yes
Mn3 . O2 . Mn20 . 113.2(3) yes
O2 . Mn3 . Mn1 . 31.42(16) yes
O2 . Mn3 . O4 . 92.7(2) yes
Mn1 . Mn3 . O4 . 62.57(17) yes
O2 . Mn3 . O14 . 170.1(3) yes
Mn1 . Mn3 . O14 . 142.5(2) yes
O4 . Mn3 . O14 . 84.7(3) yes
O2 . Mn3 . N18 . 91.3(3) yes
Mn1 . Mn3 . N18 . 118.3(2) yes
O4 . Mn3 . N18 . 166.2(3) yes
O14 . Mn3 . N18 . 89.2(3) yes
O2 . Mn3 . N54 . 95.1(3) yes
Mn1 . Mn3 . N54 . 105.65(19) yes
O4 . Mn3 . N54 . 95.9(3) yes
O14 . Mn3 . N54 . 94.7(3) yes
N18 . Mn3 . N54 . 97.0(3) yes
Mn3 . O4 . N5 . 119.8(5) yes
O4 . N5 . Mn1 . 117.2(5) yes
O4 . N5 . C6 . 116.0(7) yes
Mn1 . N5 . C6 . 126.9(6) yes
N5 . C6 . C7 . 124.3(8) yes
N5 . C6 . H61 . 118.1 no
C7 . C6 . H61 . 117.6 no
C6 . C7 . C8 . 121.8(7) yes
C6 . C7 . C13 . 118.4(8) yes
C8 . C7 . C13 . 119.8(8) yes
C7 . C8 . O9 . 125.2(8) yes
C7 . C8 . C10 . 116.8(8) yes
O9 . C8 . C10 . 118.0(8) yes
C8 . O9 . Mn1 . 129.1(5) yes
C8 . C10 . C11 . 121.9(9) yes
C8 . C10 . H101 . 118.8 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 120.2(9) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 119.7 no
C11 . C12 . C13 . 119.2(8) yes
C11 . C12 . H121 . 120.6 no
C13 . C12 . H121 . 120.2 no
C7 . C13 . C12 . 122.1(9) yes
C7 . C13 . H131 . 118.3 no
C12 . C13 . H131 . 119.5 no
Mn3 . O14 . C15 . 133.2(6) yes
O14 . C15 . C16 . 122.1(8) yes
O14 . C15 . C53 . 118.8(9) yes
C16 . C15 . C53 . 119.1(8) yes
C15 . C16 . C17 . 122.6(8) yes
C15 . C16 . C50 . 118.7(8) yes
C17 . C16 . C50 . 118.6(8) yes
C16 . C17 . N18 . 124.5(8) yes
C16 . C17 . H171 . 117.5 no
N18 . C17 . H171 . 118.0 no
Mn3 . N18 . C17 . 128.3(6) yes
Mn3 . N18 . O19 . 116.3(5) yes
C17 . N18 . O19 . 115.4(7) yes
N18 . O19 . Mn20 . 112.6(5) yes
O2 . Mn20 . O19 . 90.5(2) yes
O2 . Mn20 . Mn1 . 33.63(16) yes
O19 . Mn20 . Mn1 . 123.28(17) yes
O2 . Mn20 . O21 . 178.3(3) yes
O19 . Mn20 . O21 . 88.6(3) yes
Mn1 . Mn20 . O21 . 146.8(2) yes
O2 . Mn20 . N25 . 90.7(2) yes
O19 . Mn20 . N25 . 171.9(3) yes
Mn1 . Mn20 . N25 . 59.37(19) yes
O21 . Mn20 . N25 . 90.4(3) yes
O2 . Mn20 . O31 . 84.2(2) yes
O19 . Mn20 . O31 . 91.0(3) yes
Mn1 . Mn20 . O31 . 77.84(17) yes
O21 . Mn20 . O31 . 94.3(3) yes
N25 . Mn20 . O31 . 97.1(3) yes
O2 . Mn20 . N44 . 91.5(2) yes
O19 . Mn20 . N44 . 86.5(2) yes
Mn1 . Mn20 . N44 . 99.92(18) yes
O21 . Mn20 . N44 . 89.9(3) yes
N25 . Mn20 . N44 . 85.4(2) yes
O31 . Mn20 . N44 . 175.0(3) yes
Mn20 . O21 . C22 . 131.3(6) yes
O21 . C22 . C23 . 123.8(8) yes
O21 . C22 . C30 . 118.8(8) yes
C23 . C22 . C30 . 117.4(8) yes
C22 . C23 . C24 . 121.9(8) yes
C22 . C23 . C27 . 119.4(8) yes
C24 . C23 . C27 . 118.6(8) yes
C23 . C24 . N25 . 125.6(8) yes
C23 . C24 . H241 . 116.4 no
N25 . C24 . H241 . 118.0 no
Mn20 . N25 . C24 . 126.4(6) yes
Mn20 . N25 . O26 . 117.1(5) yes
C24 . N25 . O26 . 115.7(7) yes
N25 . O26 . Mn1 . 114.7(4) yes
C23 . C27 . C28 . 120.5(10) yes
C23 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.9(9) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.1 no
C28 . C29 . C30 . 119.5(9) yes
C28 . C29 . H291 . 120.2 no
C30 . C29 . H291 . 120.3 no
C22 . C30 . C29 . 122.1(9) yes
C22 . C30 . H301 . 118.5 no
C29 . C30 . H301 . 119.4 no
Mn20 . O31 . C32 . 124.7(6) yes
O31 . C32 . O33 . 126.3(8) yes
O31 . C32 . C34 . 115.9(8) yes
O33 . C32 . C34 . 117.7(8) yes
Mn1 . O33 . C32 . 123.4(6) yes
C32 . C34 . C35 . 120.2(8) yes
C32 . C34 . C39 . 121.5(8) yes
C35 . C34 . C39 . 118.2(9) yes
C34 . C35 . C36 . 120.5(9) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C37 . 121.4(9) yes
C35 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 118.8 no
C36 . C37 . C38 . 118.8(8) yes
C36 . C37 . C43 . 123.5(10) yes
C38 . C37 . C43 . 117.7(10) yes
C37 . C38 . C39 . 118.0(9) yes
C37 . C38 . C40 . 118.9(10) yes
C39 . C38 . C40 . 123.0(10) yes
C38 . C39 . C34 . 123.0(9) yes
C38 . C39 . H391 . 118.6 no
C34 . C39 . H391 . 118.4 no
C38 . C40 . C41 . 120.7(12) yes
C38 . C40 . H401 . 119.4 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . C42 . 120.1(13) yes
C40 . C41 . H411 . 119.8 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 120.4(12) yes
C41 . C42 . H421 . 118.9 no
C43 . C42 . H421 . 120.6 no
C37 . C43 . C42 . 122.0(12) yes
C37 . C43 . H431 . 118.3 no
C42 . C43 . H431 . 119.7 no
Mn20 . N44 . C45 . 121.4(6) yes
Mn20 . N44 . C49 . 119.4(5) yes
C45 . N44 . C49 . 117.9(8) yes
N44 . C45 . C46 . 122.5(10) yes
N44 . C45 . H451 . 117.6 no
C46 . C45 . H451 . 119.9 no
C45 . C46 . C47 . 119.5(9) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 121.0 no
C46 . C47 . C48 . 119.4(9) yes
C46 . C47 . H471 . 120.4 no
C48 . C47 . H471 . 120.2 no
C47 . C48 . C49 . 117.5(10) yes
C47 . C48 . H481 . 121.2 no
C49 . C48 . H481 . 121.4 no
C48 . C49 . N44 . 123.1(8) yes
C48 . C49 . H491 . 119.0 no
N44 . C49 . H491 . 117.9 no
C16 . C50 . C51 . 120.5(9) yes
C16 . C50 . H501 . 119.3 no
C51 . C50 . H501 . 120.2 no
C50 . C51 . C52 . 119.3(9) yes
C50 . C51 . H511 . 120.4 no
C52 . C51 . H511 . 120.4 no
C51 . C52 . C53 . 121.7(9) yes
C51 . C52 . H521 . 118.3 no
C53 . C52 . H521 . 120.0 no
C15 . C53 . C52 . 120.7(9) yes
C15 . C53 . H531 . 119.5 no
C52 . C53 . H531 . 119.8 no
Mn3 . N54 . C55 . 124.3(6) yes
Mn3 . N54 . C59 . 117.4(6) yes
C55 . N54 . C59 . 117.3(8) yes
N54 . C55 . C56 . 123.6(9) yes
N54 . C55 . H551 . 117.7 no
C56 . C55 . H551 . 118.7 no
C55 . C56 . C57 . 118.6(10) yes
C55 . C56 . H561 . 120.6 no
C57 . C56 . H561 . 120.8 no
C56 . C57 . C58 . 119.6(10) yes
C56 . C57 . H571 . 120.9 no
C58 . C57 . H571 . 119.5 no
C57 . C58 . C59 . 117.4(10) yes
C57 . C58 . H581 . 121.1 no
C59 . C58 . H581 . 121.5 no
C58 . C59 . N54 . 123.6(9) yes
C58 . C59 . H591 . 118.6 no
N54 . C59 . H591 . 117.8 no
Mn1 . N60 . C61 . 124.0(6) yes
Mn1 . N60 . C65 . 118.5(6) yes
C61 . N60 . C65 . 117.5(8) yes
N60 . C61 . C62 . 122.6(9) yes
N60 . C61 . H611 . 118.5 no
C62 . C61 . H611 . 118.9 no
C61 . C62 . C63 . 119.9(10) yes
C61 . C62 . H621 . 120.4 no
C63 . C62 . H621 . 119.7 no
C62 . C63 . C64 . 118.2(10) yes
C62 . C63 . H631 . 120.7 no
C64 . C63 . H631 . 121.1 no
C63 . C64 . C65 . 119.2(10) yes
C63 . C64 . H641 . 120.1 no
C65 . C64 . H641 . 120.7 no
C64 . C65 . N60 . 122.6(9) yes
C64 . C65 . H651 . 119.6 no
N60 . C65 . H651 . 117.8 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 . O2 . 1.912(5) yes
Mn1 . Mn3 . 3.2492(17) yes
Mn1 . N5 . 2.009(7) yes
Mn1 . O9 . 1.876(6) yes
Mn1 . Mn20 . 3.1947(17) yes
Mn1 . O26 . 1.919(5) yes
Mn1 . O33 . 2.197(6) yes
Mn1 . N60 . 2.390(7) yes
O2 . Mn3 . 1.885(5) yes
O2 . Mn20 . 1.934(5) yes
Mn3 . O4 . 1.894(6) yes
Mn3 . O14 . 1.878(6) yes
Mn3 . N18 . 1.998(7) yes
Mn3 . N54 . 2.223(7) yes
O4 . N5 . 1.380(9) yes
N5 . C6 . 1.281(11) yes
C6 . C7 . 1.451(12) yes
C6 . H61 . 0.926 no
C7 . C8 . 1.395(12) yes
C7 . C13 . 1.404(12) yes
C8 . O9 . 1.307(9) yes
C8 . C10 . 1.431(12) yes
C10 . C11 . 1.378(12) yes
C10 . H101 . 0.934 no
C11 . C12 . 1.379(14) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.371(14) yes
C12 . H121 . 0.938 no
C13 . H131 . 0.932 no
O14 . C15 . 1.329(10) yes
C15 . C16 . 1.421(13) yes
C15 . C53 . 1.385(12) yes
C16 . C17 . 1.439(12) yes
C16 . C50 . 1.406(13) yes
C17 . N18 . 1.299(11) yes
C17 . H171 . 0.934 no
N18 . O19 . 1.368(8) yes
O19 . Mn20 . 1.927(6) yes
Mn20 . O21 . 1.874(6) yes
Mn20 . N25 . 2.014(7) yes
Mn20 . O31 . 2.204(6) yes
Mn20 . N44 . 2.319(7) yes
O21 . C22 . 1.328(10) yes
C22 . C23 . 1.416(12) yes
C22 . C30 . 1.397(12) yes
C23 . C24 . 1.439(12) yes
C23 . C27 . 1.411(12) yes
C24 . N25 . 1.292(10) yes
C24 . H241 . 0.928 no
N25 . O26 . 1.359(8) yes
C27 . C28 . 1.341(13) yes
C27 . H271 . 0.930 no
C28 . C29 . 1.392(14) yes
C28 . H281 . 0.932 no
C29 . C30 . 1.363(13) yes
C29 . H291 . 0.930 no
C30 . H301 . 0.925 no
O31 . C32 . 1.269(11) yes
C32 . O33 . 1.248(10) yes
C32 . C34 . 1.510(13) yes
C34 . C35 . 1.423(12) yes
C34 . C39 . 1.368(13) yes
C35 . C36 . 1.362(13) yes
C35 . H351 . 0.930 no
C36 . C37 . 1.408(14) yes
C36 . H361 . 0.930 no
C37 . C38 . 1.425(13) yes
C37 . C43 . 1.413(14) yes
C38 . C39 . 1.402(13) yes
C38 . C40 . 1.404(15) yes
C39 . H391 . 0.937 no
C40 . C41 . 1.354(18) yes
C40 . H401 . 0.932 no
C41 . C42 . 1.413(19) yes
C41 . H411 . 0.931 no
C42 . C43 . 1.324(17) yes
C42 . H421 . 0.931 no
C43 . H431 . 0.927 no
N44 . C45 . 1.325(11) yes
N44 . C49 . 1.327(12) yes
C45 . C46 . 1.388(13) yes
C45 . H451 . 0.939 no
C46 . C47 . 1.345(14) yes
C46 . H461 . 0.935 no
C47 . C48 . 1.384(14) yes
C47 . H471 . 0.923 no
C48 . C49 . 1.395(13) yes
C48 . H481 . 0.932 no
C49 . H491 . 0.924 no
C50 . C51 . 1.389(13) yes
C50 . H501 . 0.935 no
C51 . C52 . 1.374(14) yes
C51 . H511 . 0.936 no
C52 . C53 . 1.363(13) yes
C52 . H521 . 0.926 no
C53 . H531 . 0.926 no
N54 . C55 . 1.345(11) yes
N54 . C59 . 1.338(11) yes
C55 . C56 . 1.360(14) yes
C55 . H551 . 0.933 no
C56 . C57 . 1.369(15) yes
C56 . H561 . 0.924 no
C57 . C58 . 1.402(15) yes
C57 . H571 . 0.935 no
C58 . C59 . 1.374(14) yes
C58 . H581 . 0.932 no
C59 . H591 . 0.930 no
N60 . C61 . 1.339(11) yes
N60 . C65 . 1.341(11) yes
C61 . C62 . 1.358(14) yes
C61 . H611 . 0.924 no
C62 . C63 . 1.365(15) yes
C62 . H621 . 0.931 no
C63 . C64 . 1.381(15) yes
C63 . H631 . 0.935 no
C64 . C65 . 1.365(13) yes
C64 . H641 . 0.933 no
C65 . H651 . 0.930 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 341.8 118.4
2 0.457 0.918 0.477 6.8 0.7
3 0.543 0.082 0.523 6.8 0.6
