#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:37:51 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348886.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_4348886
loop_
_publ_author_name
'Liu, Jun-Liang'
'Huang, Guo-Zhang'
'Tong, Ming-Liang'
_publ_section_title
;
 Field-induced dynamic magnetic behaviour of a canted weak ferromagnetic
 chain material
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              403
_journal_paper_doi               10.1039/C5QI00004A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C30 H40 Mn3 N3 O19'
_chemical_formula_weight         911.47
_chemical_name_common            1
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-07-04 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.105(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   58.419(6)
_cell_length_b                   20.302(2)
_cell_length_c                   7.4801(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8869.9(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18929
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'greenish black'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                4008
_reflns_number_total             8360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00004a2.cif
_cod_data_source_block           Mn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8870.1(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.124316(15) 0.90755(5) -0.31276(11) 0.0402(3) Uani 1 1 d .
Mn2 Mn 0.144310(16) 0.75971(5) -0.39217(12) 0.0435(3) Uani 1 1 d .
Mn3 Mn 0.176091(15) 0.86614(5) -0.17242(11) 0.0410(3) Uani 1 1 d .
O1 O 0.14817(6) 0.8439(2) -0.2853(5) 0.0402(10) Uani 1 1 d .
O2 O 0.11253(7) 0.7775(2) -0.4547(5) 0.0465(11) Uani 1 1 d .
O3 O 0.19068(7) 0.7869(3) -0.2540(5) 0.0501(12) Uani 1 1 d .
O4 O 0.14574(7) 0.9786(2) -0.2705(5) 0.0451(11) Uani 1 1 d .
O5 O 0.09878(6) 0.9660(2) -0.3325(5) 0.0442(11) Uani 1 1 d .
O6 O 0.14124(7) 0.6791(3) -0.5115(6) 0.0538(12) Uani 1 1 d .
O7 O 0.20549(7) 0.8917(3) -0.0929(6) 0.0524(12) Uani 1 1 d .
O8 O 0.05805(9) 1.1190(3) -0.1860(7) 0.0781(17) Uani 1 1 d .
O9 O 0.10991(10) 0.5174(4) -0.7026(9) 0.093(2) Uani 1 1 d .
O10 O 0.26749(9) 0.8855(4) 0.1425(7) 0.0821(19) Uani 1 1 d .
O11 O 0.16493(7) 0.8463(2) 0.0862(5) 0.0474(11) Uani 1 1 d .
O12 O 0.15700(8) 0.8096(3) 0.3556(5) 0.0563(13) Uani 1 1 d .
O13 O 0.12868(7) 0.9121(2) -0.6056(5) 0.0429(10) Uani 1 1 d .
H13A H 0.1173 0.9215 -0.6737 0.051 Uiso 1 1 d R
H13B H 0.1417 0.9048 -0.6500 0.051 Uiso 1 1 d R
O14 O 0.11680(8) 0.9038(3) -0.0192(5) 0.0591(14) Uani 1 1 d .
H14D H 0.1033 0.9117 0.0158 0.071 Uiso 1 1 d R
H14E H 0.1274 0.8948 0.0567 0.071 Uiso 1 1 d R
O15 O 0.13292(9) 0.7122(3) -0.1337(6) 0.0692(15) Uani 1 1 d .
H15B H 0.1428 0.6956 -0.0621 0.083 Uiso 1 1 d R
H15C H 0.1188 0.7113 -0.1082 0.083 Uiso 1 1 d R
N1 N 0.10379(8) 0.8321(3) -0.3674(6) 0.0458(14) Uani 1 1 d .
N2 N 0.17670(9) 0.7366(3) -0.3210(6) 0.0436(13) Uani 1 1 d .
N3 N 0.16721(8) 0.9635(3) -0.1949(6) 0.0390(12) Uani 1 1 d .
C1 C 0.08200(11) 0.8294(4) -0.3317(8) 0.0533(18) Uani 1 1 d .
H1A H 0.0738 0.7897 -0.3547 0.064 Uiso 1 1 calc R
C2 C 0.06970(10) 0.8862(4) -0.2566(8) 0.0465(16) Uani 1 1 d .
C3 C 0.04821(11) 0.8744(4) -0.1820(9) 0.0567(19) Uani 1 1 d .
H3A H 0.0426 0.8305 -0.1787 0.068 Uiso 1 1 calc R
C4 C 0.03469(11) 0.9247(5) -0.1125(9) 0.063(2) Uani 1 1 d .
C5 C 0.01190(12) 0.9075(6) -0.0201(12) 0.092(3) Uani 1 1 d .
H5A H 0.0047 0.9480 0.0224 0.137 Uiso 1 1 calc R
H5B H 0.0150 0.8782 0.0815 0.137 Uiso 1 1 calc R
H5C H 0.0016 0.8854 -0.1059 0.137 Uiso 1 1 calc R
C6 C 0.04256(11) 0.9878(5) -0.1277(9) 0.061(2) Uani 1 1 d .
H6A H 0.0333 1.0227 -0.0854 0.073 Uiso 1 1 calc R
C7 C 0.06377(11) 1.0037(4) -0.2032(8) 0.0530(19) Uani 1 1 d .
C8 C 0.07085(13) 1.0726(4) -0.2166(9) 0.059(2) Uani 1 1 d .
H8A H 0.0861 1.0818 -0.2507 0.071 Uiso 1 1 calc R
C9 C 0.07833(10) 0.9519(4) -0.2629(8) 0.0459(17) Uani 1 1 d .
C10 C 0.18598(11) 0.6790(4) -0.3272(7) 0.0468(16) Uani 1 1 d .
H10A H 0.2014 0.6744 -0.2854 0.056 Uiso 1 1 calc R
C11 C 0.17417(11) 0.6204(4) -0.3948(8) 0.0463(16) Uani 1 1 d .
C12 C 0.18538(13) 0.5591(4) -0.3767(8) 0.0535(18) Uani 1 1 d .
H12A H 0.2004 0.5582 -0.3250 0.064 Uiso 1 1 calc R
C13 C 0.17550(13) 0.4999(4) -0.4313(8) 0.057(2) Uani 1 1 d .
C14 C 0.18739(15) 0.4340(4) -0.3998(10) 0.069(2) Uani 1 1 d .
H14A H 0.2021 0.4413 -0.3372 0.103 Uiso 1 1 calc R
H14B H 0.1901 0.4126 -0.5149 0.103 Uiso 1 1 calc R
H14C H 0.1777 0.4058 -0.3269 0.103 Uiso 1 1 calc R
C15 C 0.15432(13) 0.5040(4) -0.5182(9) 0.0562(19) Uani 1 1 d .
H15A H 0.1473 0.4645 -0.5599 0.067 Uiso 1 1 calc R
C16 C 0.14282(11) 0.5638(4) -0.5473(9) 0.0507(17) Uani 1 1 d .
C17 C 0.12077(14) 0.5661(5) -0.6440(11) 0.071(2) Uani 1 1 d .
H17A H 0.1142 0.6083 -0.6638 0.085 Uiso 1 1 calc R
C18 C 0.15237(11) 0.6236(4) -0.4843(8) 0.0471(16) Uani 1 1 d .
C19 C 0.18032(11) 1.0140(4) -0.1631(7) 0.0453(16) Uani 1 1 d .
H19A H 0.1744 1.0564 -0.1916 0.054 Uiso 1 1 calc R
C20 C 0.20329(10) 1.0107(4) -0.0874(8) 0.0467(17) Uani 1 1 d .
C21 C 0.21457(12) 1.0696(4) -0.0415(8) 0.056(2) Uani 1 1 d .
H21A H 0.2067 1.1099 -0.0619 0.068 Uiso 1 1 calc R
C22 C 0.23650(12) 1.0720(5) 0.0318(9) 0.060(2) Uani 1 1 d .
C23 C 0.24778(13) 1.1385(5) 0.0783(10) 0.075(3) Uani 1 1 d .
H23A H 0.2631 1.1308 0.1293 0.113 Uiso 1 1 calc R
H23B H 0.2385 1.1618 0.1656 0.113 Uiso 1 1 calc R
H23C H 0.2489 1.1651 -0.0303 0.113 Uiso 1 1 calc R
C24 C 0.24742(11) 1.0132(5) 0.0667(8) 0.055(2) Uani 1 1 d .
H24A H 0.2624 1.0137 0.1178 0.066 Uiso 1 1 calc R
C25 C 0.23688(11) 0.9521(4) 0.0286(8) 0.055(2) Uani 1 1 d .
C26 C 0.24821(12) 0.8900(5) 0.0731(9) 0.063(2) Uani 1 1 d .
H26A H 0.2402 0.8503 0.0470 0.075 Uiso 1 1 calc R
C27 C 0.21444(10) 0.9499(4) -0.0519(7) 0.0461(17) Uani 1 1 d .
C28 C 0.16772(11) 0.8040(4) 0.2112(9) 0.0503(17) Uani 1 1 d .
C29 C 0.18414(14) 0.7487(5) 0.1877(10) 0.074(3) Uani 1 1 d .
H29A H 0.1909 0.7517 0.0691 0.111 Uiso 1 1 calc R
H29B H 0.1760 0.7067 0.1987 0.111 Uiso 1 1 calc R
H29C H 0.1963 0.7514 0.2797 0.111 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O1 Mn1 O5 175.33(18) .
O1 Mn1 O4 91.06(18) .
O5 Mn1 O4 92.92(19) .
O1 Mn1 N1 86.4(2) .
O5 Mn1 N1 89.8(2) .
O4 Mn1 N1 176.20(19) .
O1 Mn1 O13 92.14(16) .
O5 Mn1 O13 90.12(16) .
O4 Mn1 O13 92.52(17) .
N1 Mn1 O13 84.80(18) .
O1 Mn1 O14 91.58(17) .
O5 Mn1 O14 85.97(17) .
O4 Mn1 O14 90.22(18) .
N1 Mn1 O14 92.63(19) .
O13 Mn1 O14 175.34(16) .
O6 Mn2 O1 176.21(19) .
O6 Mn2 O2 88.00(19) .
O1 Mn2 O2 92.27(18) .
O6 Mn2 N2 90.2(2) .
O1 Mn2 N2 89.7(2) .
O2 Mn2 N2 176.8(2) .
O6 Mn2 O15 90.5(2) .
O1 Mn2 O15 93.32(19) .
O2 Mn2 O15 89.41(18) .
N2 Mn2 O15 88.01(19) .
O6 Mn2 O12 91.3(2) 1_554
O1 Mn2 O12 84.89(18) 1_554
O2 Mn2 O12 92.45(17) 1_554
N2 Mn2 O12 90.19(18) 1_554
O15 Mn2 O12 177.5(2) 1_554
O1 Mn3 O7 171.64(18) .
O1 Mn3 O3 92.42(18) .
O7 Mn3 O3 85.6(2) .
O1 Mn3 N3 88.8(2) .
O7 Mn3 N3 89.3(2) .
O3 Mn3 N3 153.20(19) .
O1 Mn3 O11 94.92(17) .
O7 Mn3 O11 93.43(18) .
O3 Mn3 O11 106.25(19) .
N3 Mn3 O11 100.31(19) .
Mn3 O1 Mn2 120.1(2) .
Mn3 O1 Mn1 120.8(2) .
Mn2 O1 Mn1 118.9(2) .
N1 O2 Mn2 113.2(3) .
N2 O3 Mn3 117.8(3) .
N3 O4 Mn1 118.4(4) .
C9 O5 Mn1 122.5(4) .
C18 O6 Mn2 129.3(4) .
C27 O7 Mn3 132.3(4) .
C28 O11 Mn3 140.2(4) .
C28 O12 Mn2 147.4(5) 1_556
Mn1 O13 H13A 120.0 .
Mn1 O13 H13B 120.0 .
H13A O13 H13B 120.0 .
Mn1 O14 H14D 119.6 .
Mn1 O14 H14E 120.4 .
H14D O14 H14E 120.0 .
Mn2 O15 H15B 119.9 .
Mn2 O15 H15C 120.1 .
H15B O15 H15C 120.0 .
C1 N1 O2 115.5(6) .
C1 N1 Mn1 125.3(5) .
O2 N1 Mn1 119.1(3) .
C10 N2 O3 115.7(5) .
C10 N2 Mn2 126.5(5) .
O3 N2 Mn2 117.8(4) .
C19 N3 O4 114.9(5) .
C19 N3 Mn3 126.8(4) .
O4 N3 Mn3 117.9(4) .
N1 C1 C2 121.9(7) .
N1 C1 H1A 119.1 .
C2 C1 H1A 119.1 .
C3 C2 C9 119.5(6) .
C3 C2 C1 117.6(7) .
C9 C2 C1 122.9(5) .
C4 C3 C2 122.6(8) .
C4 C3 H3A 118.7 .
C2 C3 H3A 118.7 .
C6 C4 C3 117.4(7) .
C6 C4 C5 122.8(8) .
C3 C4 C5 119.9(9) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 C7 123.2(7) .
C4 C6 H6A 118.4 .
C7 C6 H6A 118.4 .
C6 C7 C9 119.4(8) .
C6 C7 C8 119.9(7) .
C9 C7 C8 120.7(6) .
O8 C8 C7 123.2(8) .
O8 C8 H8A 118.4 .
C7 C8 H8A 118.4 .
O5 C9 C2 122.0(6) .
O5 C9 C7 120.2(7) .
C2 C9 C7 117.7(6) .
N2 C10 C11 123.7(6) .
N2 C10 H10A 118.2 .
C11 C10 H10A 118.2 .
C12 C11 C18 119.6(7) .
C12 C11 C10 118.0(6) .
C18 C11 C10 122.4(6) .
C13 C12 C11 123.0(7) .
C13 C12 H12A 118.5 .
C11 C12 H12A 118.5 .
C15 C13 C12 116.6(7) .
C15 C13 C14 121.6(8) .
C12 C13 C14 121.8(7) .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 C16 122.9(7) .
C13 C15 H15A 118.6 .
C16 C15 H15A 118.6 .
C15 C16 C18 120.5(7) .
C15 C16 C17 121.2(7) .
C18 C16 C17 118.3(7) .
O9 C17 C16 125.6(9) .
O9 C17 H17A 117.2 .
C16 C17 H17A 117.2 .
O6 C18 C16 119.6(6) .
O6 C18 C11 123.1(6) .
C16 C18 C11 117.3(6) .
N3 C19 C20 124.9(6) .
N3 C19 H19A 117.5 .
C20 C19 H19A 117.5 .
C21 C20 C27 118.9(6) .
C21 C20 C19 118.8(7) .
C27 C20 C19 122.2(6) .
C22 C21 C20 123.6(8) .
C22 C21 H21A 118.2 .
C20 C21 H21A 118.2 .
C24 C22 C21 117.8(8) .
C24 C22 C23 121.5(7) .
C21 C22 C23 120.7(8) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 C25 121.7(7) .
C22 C24 H24A 119.2 .
C25 C24 H24A 119.2 .
C24 C25 C27 120.3(7) .
C24 C25 C26 121.3(7) .
C27 C25 C26 118.4(7) .
O10 C26 C25 124.5(8) .
O10 C26 H26A 117.8 .
C25 C26 H26A 117.8 .
O7 C27 C20 123.7(6) .
O7 C27 C25 118.6(7) .
C20 C27 C25 117.7(7) .
O12 C28 O11 120.5(6) .
O12 C28 C29 120.0(6) .
O11 C28 C29 119.5(6) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.909(4) .
Mn1 O5 1.910(4) .
Mn1 O4 1.932(5) .
Mn1 N1 1.983(6) .
Mn1 O13 2.212(4) .
Mn1 O14 2.249(4) .
Mn2 O6 1.871(5) .
Mn2 O1 1.898(5) .
Mn2 O2 1.940(4) .
Mn2 N2 2.011(5) .
Mn2 O15 2.271(4) .
Mn2 O12 2.278(4) 1_554
Mn3 O1 1.877(4) .
Mn3 O7 1.880(4) .
Mn3 O3 1.925(5) .
Mn3 N3 2.049(6) .
Mn3 O11 2.092(4) .
O2 N1 1.389(7) .
O3 N2 1.395(7) .
O4 N3 1.400(6) .
O5 C9 1.343(7) .
O6 C18 1.315(8) .
O7 C27 1.326(9) .
O8 C8 1.228(9) .
O9 C17 1.251(10) .
O10 C26 1.234(8) .
O11 C28 1.278(8) .
O12 C28 1.264(7) .
O12 Mn2 2.278(4) 1_556
O13 H13A 0.8497 .
O13 H13B 0.8503 .
O14 H14D 0.8499 .
O14 H14E 0.8502 .
O15 H15B 0.8499 .
O15 H15C 0.8499 .
N1 C1 1.307(7) .
N2 C10 1.291(9) .
N3 C19 1.299(8) .
C1 C2 1.477(10) .
C1 H1A 0.9500 .
C2 C3 1.404(8) .
C2 C9 1.427(10) .
C3 C4 1.397(11) .
C3 H3A 0.9500 .
C4 C6 1.367(12) .
C4 C5 1.551(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.409(9) .
C6 H6A 0.9500 .
C7 C9 1.429(10) .
C7 C8 1.462(12) .
C8 H8A 0.9500 .
C10 C11 1.460(10) .
C10 H10A 0.9500 .
C11 C12 1.412(10) .
C11 C18 1.428(8) .
C12 C13 1.390(11) .
C12 H12A 0.9500 .
C13 C15 1.389(10) .
C13 C14 1.524(10) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.403(10) .
C15 H15A 0.9500 .
C16 C18 1.414(10) .
C16 C17 1.466(10) .
C17 H17A 0.9500 .
C19 C20 1.448(8) .
C19 H19A 0.9500 .
C20 C21 1.405(10) .
C20 C27 1.418(10) .
C21 C22 1.385(9) .
C21 H21A 0.9500 .
C22 C24 1.377(12) .
C22 C23 1.538(12) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.411(11) .
C24 H24A 0.9500 .
C25 C27 1.433(8) .
C25 C26 1.460(12) .
C26 H26A 0.9500 .
C28 C29 1.489(10) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O7 Mn3 O1 Mn2 83.6(15) .
O3 Mn3 O1 Mn2 7.5(2) .
N3 Mn3 O1 Mn2 160.7(2) .
O11 Mn3 O1 Mn2 -99.1(2) .
O7 Mn3 O1 Mn1 -90.9(15) .
O3 Mn3 O1 Mn1 -167.0(2) .
N3 Mn3 O1 Mn1 -13.8(2) .
O11 Mn3 O1 Mn1 86.4(2) .
O6 Mn2 O1 Mn3 -89(3) .
O2 Mn2 O1 Mn3 176.7(2) .
N2 Mn2 O1 Mn3 -0.9(2) .
O15 Mn2 O1 Mn3 87.1(2) .
O12 Mn2 O1 Mn3 -91.1(2) 1_554
O6 Mn2 O1 Mn1 85(3) .
O2 Mn2 O1 Mn1 -8.7(2) .
N2 Mn2 O1 Mn1 173.7(2) .
O15 Mn2 O1 Mn1 -98.3(2) .
O12 Mn2 O1 Mn1 83.5(2) 1_554
O5 Mn1 O1 Mn3 -131(2) .
O4 Mn1 O1 Mn3 17.9(2) .
N1 Mn1 O1 Mn3 -164.9(2) .
O13 Mn1 O1 Mn3 110.5(2) .
O14 Mn1 O1 Mn3 -72.3(2) .
O5 Mn1 O1 Mn2 55(2) .
O4 Mn1 O1 Mn2 -156.7(2) .
N1 Mn1 O1 Mn2 20.6(2) .
O13 Mn1 O1 Mn2 -64.1(2) .
O14 Mn1 O1 Mn2 113.1(2) .
O6 Mn2 O2 N1 169.6(4) .
O1 Mn2 O2 N1 -14.2(4) .
N2 Mn2 O2 N1 114(3) .
O15 Mn2 O2 N1 79.1(4) .
O12 Mn2 O2 N1 -99.2(4) 1_554
O1 Mn3 O3 N2 -14.7(4) .
O7 Mn3 O3 N2 173.5(4) .
N3 Mn3 O3 N2 -106.8(5) .
O11 Mn3 O3 N2 81.1(4) .
O1 Mn1 O4 N3 -15.6(3) .
O5 Mn1 O4 N3 161.9(3) .
N1 Mn1 O4 N3 -63(3) .
O13 Mn1 O4 N3 -107.8(3) .
O14 Mn1 O4 N3 76.0(3) .
O1 Mn1 O5 C9 8(2) .
O4 Mn1 O5 C9 -140.2(4) .
N1 Mn1 O5 C9 42.5(5) .
O13 Mn1 O5 C9 127.3(4) .
O14 Mn1 O5 C9 -50.1(4) .
O1 Mn2 O6 C18 113(3) .
O2 Mn2 O6 C18 -152.7(5) .
N2 Mn2 O6 C18 24.7(5) .
O15 Mn2 O6 C18 -63.3(5) .
O12 Mn2 O6 C18 114.9(5) 1_554
O1 Mn3 O7 C27 83.7(16) .
O3 Mn3 O7 C27 160.4(5) .
N3 Mn3 O7 C27 6.7(5) .
O11 Mn3 O7 C27 -93.6(5) .
O1 Mn3 O11 C28 108.2(7) .
O7 Mn3 O11 C28 -72.2(7) .
O3 Mn3 O11 C28 14.3(7) .
N3 Mn3 O11 C28 -162.1(7) .
Mn2 O2 N1 C1 -148.2(4) .
Mn2 O2 N1 Mn1 33.5(5) .
O1 Mn1 N1 C1 149.0(5) .
O5 Mn1 N1 C1 -28.4(5) .
O4 Mn1 N1 C1 -164(3) .
O13 Mn1 N1 C1 -118.5(5) .
O14 Mn1 N1 C1 57.6(5) .
O1 Mn1 N1 O2 -32.8(4) .
O5 Mn1 N1 O2 149.9(4) .
O4 Mn1 N1 O2 14(3) .
O13 Mn1 N1 O2 59.7(4) .
O14 Mn1 N1 O2 -124.2(4) .
Mn3 O3 N2 C10 -161.4(4) .
Mn3 O3 N2 Mn2 17.3(5) .
O6 Mn2 N2 C10 -15.1(5) .
O1 Mn2 N2 C10 168.7(5) .
O2 Mn2 N2 C10 40(4) .
O15 Mn2 N2 C10 75.3(5) .
O12 Mn2 N2 C10 -106.4(5) 1_554
O6 Mn2 N2 O3 166.4(4) .
O1 Mn2 N2 O3 -9.8(4) .
O2 Mn2 N2 O3 -138(3) .
O15 Mn2 N2 O3 -103.1(4) .
O12 Mn2 N2 O3 75.1(4) 1_554
Mn1 O4 N3 C19 -177.1(4) .
Mn1 O4 N3 Mn3 9.6(5) .
O1 Mn3 N3 C19 -170.2(5) .
O7 Mn3 N3 C19 1.6(5) .
O3 Mn3 N3 C19 -77.2(6) .
O11 Mn3 N3 C19 95.0(5) .
O1 Mn3 N3 O4 2.2(3) .
O7 Mn3 N3 O4 174.1(4) .
O3 Mn3 N3 O4 95.2(5) .
O11 Mn3 N3 O4 -92.6(3) .
O2 N1 C1 C2 -173.5(5) .
Mn1 N1 C1 C2 4.8(9) .
N1 C1 C2 C3 -164.6(6) .
N1 C1 C2 C9 17.7(10) .
C9 C2 C3 C4 -0.1(10) .
C1 C2 C3 C4 -177.8(6) .
C2 C3 C4 C6 3.4(11) .
C2 C3 C4 C5 -175.7(7) .
C3 C4 C6 C7 -2.4(11) .
C5 C4 C6 C7 176.7(7) .
C4 C6 C7 C9 -1.9(10) .
C4 C6 C7 C8 179.3(7) .
C6 C7 C8 O8 -9.5(10) .
C9 C7 C8 O8 171.7(6) .
Mn1 O5 C9 C2 -34.2(7) .
Mn1 O5 C9 C7 150.0(5) .
C3 C2 C9 O5 179.9(5) .
C1 C2 C9 O5 -2.5(9) .
C3 C2 C9 C7 -4.2(9) .
C1 C2 C9 C7 173.4(6) .
C6 C7 C9 O5 -178.9(5) .
C8 C7 C9 O5 0.0(9) .
C6 C7 C9 C2 5.1(9) .
C8 C7 C9 C2 -176.0(6) .
O3 N2 C10 C11 -179.3(5) .
Mn2 N2 C10 C11 2.2(8) .
N2 C10 C11 C12 -173.4(6) .
N2 C10 C11 C18 9.4(9) .
C18 C11 C12 C13 -4.7(9) .
C10 C11 C12 C13 178.0(6) .
C11 C12 C13 C15 4.6(9) .
C11 C12 C13 C14 -176.2(6) .
C12 C13 C15 C16 -1.6(9) .
C14 C13 C15 C16 179.2(6) .
C13 C15 C16 C18 -1.4(10) .
C13 C15 C16 C17 178.3(6) .
C15 C16 C17 O9 2.6(12) .
C18 C16 C17 O9 -177.7(8) .
Mn2 O6 C18 C16 159.7(5) .
Mn2 O6 C18 C11 -21.1(9) .
C15 C16 C18 O6 -179.4(6) .
C17 C16 C18 O6 0.9(9) .
C15 C16 C18 C11 1.4(9) .
C17 C16 C18 C11 -178.3(6) .
C12 C11 C18 O6 -177.7(6) .
C10 C11 C18 O6 -0.5(9) .
C12 C11 C18 C16 1.5(8) .
C10 C11 C18 C16 178.7(5) .
O4 N3 C19 C20 -179.3(5) .
Mn3 N3 C19 C20 -6.7(8) .
N3 C19 C20 C21 -172.9(5) .
N3 C19 C20 C27 4.7(9) .
C27 C20 C21 C22 2.3(9) .
C19 C20 C21 C22 179.9(6) .
C20 C21 C22 C24 -2.3(9) .
C20 C21 C22 C23 179.9(6) .
C21 C22 C24 C25 0.5(9) .
C23 C22 C24 C25 178.3(6) .
C22 C24 C25 C27 1.3(9) .
C22 C24 C25 C26 -177.3(6) .
C24 C25 C26 O10 -1.4(10) .
C27 C25 C26 O10 179.9(6) .
Mn3 O7 C27 C20 -10.1(9) .
Mn3 O7 C27 C25 171.7(4) .
C21 C20 C27 O7 -178.7(5) .
C19 C20 C27 O7 3.7(9) .
C21 C20 C27 C25 -0.4(8) .
C19 C20 C27 C25 -178.0(5) .
C24 C25 C27 O7 177.1(5) .
C26 C25 C27 O7 -4.2(8) .
C24 C25 C27 C20 -1.3(8) .
C26 C25 C27 C20 177.4(6) .
Mn2 O12 C28 O11 160.9(5) 1_556
Mn2 O12 C28 C29 -20.5(12) 1_556
Mn3 O11 C28 O12 -179.3(4) .
Mn3 O11 C28 C29 2.1(11) .
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
_platon_squeeze_void_content
1 0.000 0.500 -0.054 1179 164 ' '
2 0.500 1.000 -0.021 1179 164 ' '
3 0.234 0.733 0.127 11 1 ' '
4 0.734 0.233 0.127 11 1 ' '
5 0.266 0.233 0.373 11 1 ' '
6 0.766 0.733 0.373 11 1 ' '
7 0.234 0.267 0.627 11 1 ' '
8 0.734 0.767 0.627 11 1 ' '
9 0.266 0.767 0.873 11 1 ' '
10 0.766 0.267 0.873 11 1 ' '
