#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:13:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216413.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_7216413
loop_
_publ_author_name
'Malaestean, Iurie L.'
'Ellern, Arkady'
'van Leusen, Jan'
'Kravtsov, Victor C.'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Cluster-based networks: assembly of a (4,4) layer and a rare T-shaped
 bilayer from [MnIII2MnII4O2(RCOO)10] coordination clusters
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6523
_journal_paper_doi               10.1039/c4ce00504j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C60 H86 Mn6 N4 O22 S4, C4 H8 O, 3 (C2 H6 O)'
_chemical_formula_sum            'C70 H112 Mn6 N4 O26 S4'
_chemical_formula_weight         1883.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.693(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.930(8)
_cell_length_b                   12.816(3)
_cell_length_c                   48.811(14)
_cell_measurement_temperature    173.(2)
_cell_volume                     17386(8)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            57254
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              X-Ray
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
Huge voids were found in crystall lattice, therefore SQUEEZE was
used to treat diffuces solvent in those voids. 634 uncounted 
electrons were found in a C-centered monoclinic unit sell which
is in a good accordance with 3 EtOH molecules per cluster.

UNIT instruction was corrected to take into account this diffused
solvent molecules.



;
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12459
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+489.5515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                9430
_reflns_number_total             12459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00504j2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7216411--7216413.cif.'
_cod_original_cell_volume        17386.(8)
_cod_database_code               7216413
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Mn Mn1 0.68968(5) 1.02409(12) 0.42354(3) 0.0286(4) Uani d . . 1
Mn Mn2 0.52294(5) 0.90990(12) 0.42427(3) 0.0300(4) Uani d . . 1
Mn Mn3 0.66043(6) 1.10119(14) 0.35011(3) 0.0365(4) Uani d . . 1
Mn Mn4 0.59424(5) 0.93712(12) 0.37763(3) 0.0296(4) Uani d . . 1
Mn Mn5 0.58660(5) 1.12993(12) 0.40519(3) 0.0258(4) Uani d . . 1
Mn Mn6 0.49216(6) 1.08933(14) 0.36364(3) 0.0354(4) Uani d . . 1
S S1 0.42874(10) 0.5866(2) 0.51849(6) 0.0406(7) Uani d . . 1
S S2 0.40783(9) 0.4504(2) 0.49945(6) 0.0364(7) Uani d . . 1
S S3 0.74172(12) 1.2212(3) 0.22491(6) 0.0563(9) Uani d . . 1
S S4 0.69949(12) 1.3381(3) 0.20773(6) 0.0505(8) Uani d . . 1
C C1 0.6823(4) 0.8629(9) 0.3544(3) 0.044(3) Uani d U . 1
C C2 0.7144(5) 0.7690(11) 0.3504(3) 0.064(3) Uani d U . 1
H H2 0.7341 0.7833 0.3348 0.077 Uiso calc U R 1
C C3 0.6888(7) 0.6683(12) 0.3455(4) 0.098(5) Uani d U . 1
H H3A 0.674 0.648 0.3621 0.148 Uiso calc U R 1
H H3B 0.7117 0.6145 0.3411 0.148 Uiso calc U R 1
H H3C 0.6637 0.6759 0.3301 0.148 Uiso calc U R 1
C C4 0.7484(6) 0.7542(14) 0.3773(4) 0.100(5) Uani d U . 1
H H4A 0.7293 0.7524 0.3931 0.15 Uiso calc U R 1
H H4B 0.7712 0.8124 0.3795 0.15 Uiso calc U R 1
H H4C 0.766 0.6885 0.3764 0.15 Uiso calc U R 1
C C5 0.7581(4) 1.0962(11) 0.3822(3) 0.057(3) Uani d U . 1
C C6 0.8120(4) 1.1147(13) 0.3791(3) 0.066(3) Uani d U . 1
H H6 0.8175 1.1918 0.3795 0.079 Uiso calc U R 1
C C7 0.8447(6) 1.0682(19) 0.4017(4) 0.127(6) Uani d U . 1
H H7A 0.8722 1.0357 0.3941 0.19 Uiso calc U R 1
H H7B 0.8273 1.0153 0.4113 0.19 Uiso calc U R 1
H H7C 0.8563 1.123 0.4148 0.19 Uiso calc U R 1
C C8 0.8215(6) 1.0764(15) 0.3514(4) 0.105(5) Uani d U . 1
H H8A 0.8553 1.0892 0.3486 0.157 Uiso calc U R 1
H H8B 0.8006 1.1135 0.3373 0.157 Uiso calc U R 1
H H8C 0.8148 1.0014 0.3501 0.157 Uiso calc U R 1
C C9 0.6372(4) 0.8153(8) 0.4295(2) 0.030(2) Uani d U . 1
C C10 0.6344(4) 0.7051(8) 0.4424(2) 0.034(2) Uani d U . 1
H H10 0.6135 0.7104 0.4579 0.041 Uiso calc U R 1
C C11 0.6098(4) 0.6299(8) 0.4210(3) 0.044(3) Uani d U . 1
H H11A 0.6279 0.6279 0.4049 0.066 Uiso calc U R 1
H H11B 0.5769 0.6538 0.4156 0.066 Uiso calc U R 1
H H11C 0.6088 0.5599 0.429 0.066 Uiso calc U R 1
C C12 0.6831(4) 0.6655(9) 0.4544(3) 0.045(3) Uani d U . 1
H H12A 0.68 0.5934 0.4607 0.068 Uiso calc U R 1
H H12B 0.6952 0.7095 0.47 0.068 Uiso calc U R 1
H H12C 0.7057 0.668 0.4403 0.068 Uiso calc U R 1
C C13 0.5149(4) 0.7807(10) 0.3701(3) 0.049(3) Uani d U . 1
C C14 0.4891(5) 0.7059(12) 0.3492(3) 0.068(3) Uani d U . 1
H H14 0.5132 0.6816 0.3368 0.081 Uiso calc U R 1
C C15 0.4719(7) 0.6118(15) 0.3635(4) 0.113(6) Uani d U . 1
H H15A 0.4995 0.5758 0.3733 0.169 Uiso calc U R 1
H H15B 0.4555 0.5645 0.3498 0.169 Uiso calc U R 1
H H15C 0.4495 0.6333 0.3766 0.169 Uiso calc U R 1
C C16 0.4518(8) 0.7619(17) 0.3323(5) 0.140(7) Uani d U . 1
H H16A 0.4354 0.8102 0.3438 0.211 Uiso calc U R 1
H H16B 0.4284 0.7119 0.3236 0.211 Uiso calc U R 1
H H16C 0.4663 0.8012 0.318 0.211 Uiso calc U R 1
C C17 0.5970(3) 1.0272(8) 0.4644(2) 0.029(2) Uani d U . 1
C C18 0.6211(4) 1.0296(9) 0.4934(2) 0.035(2) Uani d U . 1
H H18 0.5953 1.0356 0.5061 0.042 Uiso calc U R 1
C C19 0.6473(4) 0.9266(9) 0.4997(2) 0.046(3) Uani d U . 1
H H19A 0.624 0.8692 0.4983 0.069 Uiso calc U R 1
H H19B 0.6636 0.9287 0.5184 0.069 Uiso calc U R 1
H H19C 0.671 0.9156 0.4865 0.069 Uiso calc U R 1
C C20 0.6551(4) 1.1228(10) 0.4991(2) 0.047(3) Uani d U . 1
H H20A 0.6839 1.1126 0.4894 0.071 Uiso calc U R 1
H H20B 0.6644 1.1283 0.5189 0.071 Uiso calc U R 1
H H20C 0.6387 1.1869 0.4925 0.071 Uiso calc U R 1
C C21 0.6708(4) 1.2625(8) 0.4229(2) 0.035(2) Uani d U . 1
C C22 0.6906(4) 1.3736(8) 0.4258(3) 0.042(2) Uani d U . 1
H H22 0.6638 1.4206 0.4301 0.05 Uiso calc U R 1
C C23 0.7056(5) 1.4054(11) 0.3979(3) 0.067(4) Uani d U . 1
H H23A 0.7279 1.3533 0.3917 0.101 Uiso calc U R 1
H H23B 0.7216 1.4735 0.3994 0.101 Uiso calc U R 1
H H23C 0.6771 1.4099 0.3845 0.101 Uiso calc U R 1
C C24 0.7312(4) 1.3829(10) 0.4491(3) 0.059(3) Uani d U . 1
H H24A 0.7546 1.3267 0.4475 0.088 Uiso calc U R 1
H H24B 0.7178 1.3773 0.4669 0.088 Uiso calc U R 1
H H24C 0.7472 1.4505 0.4479 0.088 Uiso calc U R 1
C C25 0.5801(4) 1.2668(9) 0.3516(3) 0.048(3) Uani d U . 1
C C26 0.5550(5) 1.3655(11) 0.3395(3) 0.069(3) Uani d U . 1
H H26 0.5284 1.3862 0.3507 0.083 Uiso calc U R 1
C C27 0.5887(6) 1.4536(11) 0.3375(4) 0.096(5) Uani d U . 1
H H27A 0.6025 1.4734 0.356 0.145 Uiso calc U R 1
H H27B 0.5713 1.5132 0.3288 0.145 Uiso calc U R 1
H H27C 0.6145 1.4326 0.3265 0.145 Uiso calc U R 1
C C28 0.5335(7) 1.3389(16) 0.3083(4) 0.106(5) Uani d U . 1
H H28A 0.5047 1.3811 0.3034 0.159 Uiso calc U R 1
H H28B 0.5251 1.2647 0.3069 0.159 Uiso calc U R 1
H H28C 0.5577 1.3547 0.2957 0.159 Uiso calc U R 1
C C29 0.4243(4) 0.9652(11) 0.3957(3) 0.053(3) Uani d U . 1
C C30 0.3720(5) 0.9313(14) 0.3976(3) 0.071(3) Uani d U . 1
H H30 0.3647 0.8832 0.3816 0.085 Uiso calc U R 1
C C31 0.3419(6) 1.0292(16) 0.3899(4) 0.112(6) Uani d U . 1
H H31A 0.3077 1.0107 0.3876 0.168 Uiso calc U R 1
H H31B 0.3513 1.0583 0.3727 0.168 Uiso calc U R 1
H H31C 0.3476 1.0812 0.4046 0.168 Uiso calc U R 1
C C32 0.3661(6) 0.8649(19) 0.4224(4) 0.122(6) Uani d U . 1
H H32A 0.3571 0.9091 0.4374 0.182 Uiso calc U R 1
H H32B 0.3964 0.8292 0.4281 0.182 Uiso calc U R 1
H H32C 0.3408 0.813 0.4178 0.182 Uiso calc U R 1
C C33 0.4925(3) 1.2206(8) 0.4172(2) 0.030(2) Uani d U . 1
C C34 0.4649(4) 1.2805(9) 0.4372(2) 0.039(2) Uani d U . 1
H H34 0.4881 1.3161 0.451 0.047 Uiso calc U R 1
C C35 0.4343(4) 1.2030(10) 0.4521(3) 0.051(3) Uani d U . 1
H H35A 0.4054 1.1846 0.44 0.076 Uiso calc U R 1
H H35B 0.4249 1.2352 0.469 0.076 Uiso calc U R 1
H H35C 0.4531 1.1399 0.4568 0.076 Uiso calc U R 1
C C36 0.4318(5) 1.3618(11) 0.4224(3) 0.060(4) Uani d U . 1
H H36A 0.4512 1.4148 0.4142 0.09 Uiso calc U R 1
H H36B 0.4125 1.3951 0.4357 0.09 Uiso calc U R 1
H H36C 0.4104 1.3279 0.408 0.09 Uiso calc U R 1
C C37 0.5519(6) 1.0082(13) 0.3187(3) 0.064(3) Uani d U . 1
C C38 0.5562(6) 0.9669(15) 0.2891(3) 0.085(4) Uani d U . 1
H H38 0.5248 0.9336 0.2824 0.102 Uiso calc U R 1
C C39 0.5617(9) 1.0622(19) 0.2717(4) 0.135(6) Uani d U . 1
H H39A 0.5815 1.114 0.2823 0.203 Uiso calc U R 1
H H39B 0.5299 1.092 0.266 0.203 Uiso calc U R 1
H H39C 0.5773 1.0428 0.2553 0.203 Uiso calc U R 1
C C40 0.5951(8) 0.8848(19) 0.2879(4) 0.130(6) Uani d U . 1
H H40A 0.5983 0.8666 0.2687 0.194 Uiso calc U R 1
H H40B 0.5863 0.8224 0.2979 0.194 Uiso calc U R 1
H H40C 0.6257 0.9123 0.2965 0.194 Uiso calc U R 1
C C41 0.4887(3) 0.8256(9) 0.4812(2) 0.031(2) Uani d . . 1
H H41 0.4978 0.8947 0.4866 0.038 Uiso calc U R 1
C C42 0.4666(4) 0.7650(9) 0.4997(2) 0.035(3) Uani d . . 1
H H42 0.4594 0.7931 0.5168 0.042 Uiso calc U R 1
C C43 0.4550(3) 0.6614(8) 0.4927(2) 0.026(2) Uani d . . 1
C C44 0.4638(4) 0.6269(9) 0.4671(2) 0.041(3) Uani d . . 1
H H44 0.455 0.5578 0.4616 0.05 Uiso calc U R 1
C C45 0.4853(4) 0.6914(9) 0.4492(3) 0.044(3) Uani d . . 1
H H45 0.4912 0.6654 0.4316 0.053 Uiso calc U R 1
C C46 0.3486(3) 0.4765(9) 0.4832(2) 0.033(3) Uani d . . 1
C C47 0.3229(4) 0.3921(9) 0.4721(2) 0.038(3) Uani d . . 1
H H47 0.3368 0.3243 0.4731 0.046 Uiso calc U R 1
C C48 0.2765(4) 0.4066(9) 0.4593(2) 0.036(3) Uani d . . 1
H H48 0.259 0.3474 0.4521 0.044 Uiso calc U R 1
C C49 0.2810(4) 0.5803(9) 0.4676(2) 0.040(3) Uani d . . 1
H H49 0.2668 0.6476 0.466 0.047 Uiso calc U R 1
C C50 0.3276(4) 0.5726(9) 0.4814(2) 0.039(3) Uani d . . 1
H H50 0.3439 0.6324 0.4891 0.046 Uiso calc U R 1
C C51 0.6729(5) 1.2306(13) 0.2939(3) 0.071(4) Uani d . . 1
H H51 0.6524 1.2773 0.3024 0.085 Uiso calc U R 1
C C61 0.7618(11) 0.453(3) 0.3101(6) 0.171(7) Uani d U . 1
H H61A 0.7262 0.4529 0.3084 0.205 Uiso calc U R 1
H H61B 0.7729 0.5205 0.3184 0.205 Uiso calc U R 1
C C52 0.6878(5) 1.2597(12) 0.2692(3) 0.058(3) Uani d U . 1
H H52 0.6771 1.3235 0.2608 0.07 Uiso calc U R 1
C C62 0.7815(11) 0.360(3) 0.3295(6) 0.176(7) Uani d U . 1
H H62A 0.7868 0.3792 0.3492 0.211 Uiso calc U R 1
H H62B 0.7621 0.2955 0.327 0.211 Uiso calc U R 1
C C53 0.7181(4) 1.1960(11) 0.2568(2) 0.049(3) Uani d U . 1
C C63 0.8246(11) 0.357(3) 0.3161(6) 0.180(7) Uani d U . 1
H H63A 0.8402 0.2894 0.3206 0.216 Uiso calc U R 1
H H63B 0.8461 0.4118 0.3248 0.216 Uiso calc U R 1
C C54 0.7315(4) 1.1015(11) 0.2696(2) 0.054(3) Uani d U . 1
H H54 0.7523 1.0545 0.2615 0.065 Uiso calc U R 1
C C64 0.8239(11) 0.372(3) 0.2849(6) 0.176(7) Uani d U . 1
H H64A 0.8186 0.306 0.2745 0.212 Uiso calc U R 1
H H64B 0.8527 0.4085 0.2795 0.212 Uiso calc U R 1
C C55 0.7136(5) 1.0775(12) 0.2946(3) 0.060(4) Uani d . . 1
H H55 0.7222 1.0126 0.3031 0.072 Uiso calc U R 1
C C56 0.6477(4) 1.2732(9) 0.1913(2) 0.040(3) Uani d . . 1
C C57 0.6346(5) 1.1711(10) 0.1971(3) 0.053(3) Uani d . . 1
H H57 0.6537 1.1306 0.2103 0.064 Uiso calc U R 1
C C58 0.6199(4) 1.3281(10) 0.1717(2) 0.050(3) Uani d . . 1
H H58 0.6276 1.3979 0.1673 0.06 Uiso calc U R 1
C C59 0.4208(5) 1.2778(10) 0.3418(3) 0.052(3) Uani d . . 1
H H59 0.4399 1.315 0.3557 0.063 Uiso calc U R 1
C C60 0.4069(5) 1.1299(12) 0.3169(3) 0.063(4) Uani d . . 1
H H60 0.4163 1.0612 0.3125 0.076 Uiso calc U R 1
N N1 0.4982(3) 0.7928(7) 0.45621(18) 0.034(2) Uani d . . 1
N N2 0.2555(3) 0.5007(6) 0.45670(18) 0.031(2) Uani d . . 1
N N3 0.4338(3) 1.1821(8) 0.33602(19) 0.045(2) Uani d . . 1
N N4 0.6850(3) 1.1411(8) 0.30720(19) 0.042(2) Uani d . . 1
O O1 0.6345(2) 1.0514(5) 0.38895(13) 0.0257(15) Uani d . . 1
O O2 0.5466(2) 1.0166(5) 0.39286(13) 0.0270(15) Uani d . . 1
O O3 0.7468(3) 1.0247(6) 0.39826(16) 0.046(2) Uani d . . 1
O O4 0.6469(3) 0.8462(6) 0.36797(14) 0.0383(18) Uani d . . 1
O O5 0.5116(3) 1.0299(7) 0.32510(15) 0.047(2) Uani d . . 1
O O6 0.4714(2) 1.1944(6) 0.39478(14) 0.0393(19) Uani d . . 1
O O7 0.5907(3) 1.0117(6) 0.33552(15) 0.0427(19) Uani d . . 1
O O8 0.6918(3) 0.9489(6) 0.34364(16) 0.045(2) Uani d . . 1
O O9 0.7283(3) 1.1554(6) 0.36744(16) 0.043(2) Uani d . . 1
O O10 0.5377(2) 1.2005(5) 0.42546(13) 0.0258(15) Uani d . . 1
O O11 0.5543(2) 0.9911(6) 0.46073(14) 0.0330(17) Uani d . . 1
O O12 0.6202(2) 1.0614(6) 0.44554(14) 0.0329(17) Uani d . . 1
O O13 0.6989(2) 1.1902(5) 0.43093(15) 0.0348(17) Uani d . . 1
O O14 0.6272(2) 1.2538(5) 0.41277(15) 0.0335(17) Uani d . . 1
O O15 0.6759(2) 0.8627(5) 0.43142(14) 0.0303(16) Uani d . . 1
O O16 0.4370(3) 0.9826(6) 0.37218(16) 0.0402(19) Uani d . . 1
O O17 0.5553(3) 1.2085(6) 0.36606(14) 0.0356(17) Uani d . . 1
O O18 0.5981(2) 0.8520(5) 0.41788(13) 0.0279(16) Uani d . . 1
O O19 0.5494(3) 0.8321(6) 0.36055(15) 0.0396(18) Uani d . . 1
O O20 0.5028(2) 0.7907(6) 0.39365(15) 0.0374(18) Uani d . . 1
O O21 0.4520(2) 0.9662(6) 0.41835(15) 0.0375(18) Uani d . . 1
O O22 0.6218(3) 1.2462(6) 0.34549(16) 0.0436(19) Uani d . . 1
O O23 0.7785(8) 0.4426(12) 0.2835(3) 0.160(7) Uani d . . 1
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Mn1 O15 . . 105.5(3)
O3 Mn1 O13 . . 90.6(3)
O15 Mn1 O13 . . 159.4(3)
O3 Mn1 O1 . . 93.6(3)
O15 Mn1 O1 . . 99.6(3)
O13 Mn1 O1 . . 91.9(3)
O3 Mn1 N2 . 3 79.5(3)
O15 Mn1 N2 . 3 84.0(3)
O13 Mn1 N2 . 3 86.5(3)
O1 Mn1 N2 . 3 172.9(3)
O3 Mn1 O12 . . 165.7(3)
O15 Mn1 O12 . . 86.8(2)
O13 Mn1 O12 . . 79.3(3)
O1 Mn1 O12 . . 76.8(2)
N2 Mn1 O12 3 . 109.6(3)
O3 Mn1 Mn5 . . 122.8(2)
O15 Mn1 Mn5 . . 106.51(18)
O13 Mn1 Mn5 . . 73.82(18)
O1 Mn1 Mn5 . . 35.12(17)
N2 Mn1 Mn5 3 . 149.5(2)
O12 Mn1 Mn5 . . 44.75(17)
O21 Mn2 O11 . . 104.3(3)
O21 Mn2 O20 . . 88.3(3)
O11 Mn2 O20 . . 163.3(3)
O21 Mn2 O2 . . 92.0(3)
O11 Mn2 O2 . . 98.5(3)
O20 Mn2 O2 . . 91.9(3)
O21 Mn2 O18 . . 164.3(3)
O11 Mn2 O18 . . 88.0(2)
O20 Mn2 O18 . . 81.7(3)
O2 Mn2 O18 . . 76.3(2)
O21 Mn2 N1 . . 88.6(3)
O11 Mn2 N1 . . 83.2(3)
O20 Mn2 N1 . . 86.2(3)
O2 Mn2 N1 . . 178.0(3)
O18 Mn2 N1 . . 102.8(3)
O21 Mn2 Mn4 . . 120.7(2)
O11 Mn2 Mn4 . . 107.64(18)
O20 Mn2 Mn4 . . 73.95(19)
O2 Mn2 Mn4 . . 35.31(17)
O18 Mn2 Mn4 . . 44.63(17)
N1 Mn2 Mn4 . . 143.1(2)
O9 Mn3 O22 . . 100.3(3)
O9 Mn3 O8 . . 89.7(3)
O22 Mn3 O8 . . 165.0(3)
O9 Mn3 O1 . . 96.3(3)
O22 Mn3 O1 . . 97.9(3)
O8 Mn3 O1 . . 92.1(3)
O9 Mn3 O7 . . 168.7(3)
O22 Mn3 O7 . . 89.9(3)
O8 Mn3 O7 . . 81.3(3)
O1 Mn3 O7 . . 77.4(2)
O9 Mn3 N4 . . 87.4(3)
O22 Mn3 N4 . . 84.5(3)
O8 Mn3 N4 . . 84.7(3)
O1 Mn3 N4 . . 175.1(3)
O7 Mn3 N4 . . 98.4(3)
O9 Mn3 Mn4 . . 125.7(2)
O22 Mn3 Mn4 . . 108.0(2)
O8 Mn3 Mn4 . . 74.2(2)
O1 Mn3 Mn4 . . 35.59(17)
O7 Mn3 Mn4 . . 45.20(18)
N4 Mn3 Mn4 . . 139.5(3)
O2 Mn4 O1 . . 83.7(3)
O2 Mn4 O19 . . 95.3(3)
O1 Mn4 O19 . . 170.8(3)
O2 Mn4 O4 . . 170.6(3)
O1 Mn4 O4 . . 95.2(3)
O19 Mn4 O4 . . 87.3(3)
O2 Mn4 O18 . . 83.8(3)
O1 Mn4 O18 . . 98.3(3)
O19 Mn4 O18 . . 90.7(3)
O4 Mn4 O18 . . 87.1(3)
O2 Mn4 O7 . . 99.3(3)
O1 Mn4 O7 . . 84.8(3)
O19 Mn4 O7 . . 86.3(3)
O4 Mn4 O7 . . 89.9(3)
O18 Mn4 O7 . . 175.9(3)
O2 Mn4 Mn5 . . 41.6(2)
O1 Mn4 Mn5 . . 42.08(19)
O19 Mn4 Mn5 . . 136.4(2)
O4 Mn4 Mn5 . . 136.3(2)
O18 Mn4 Mn5 . . 90.45(18)
O7 Mn4 Mn5 . . 93.7(2)
O2 Mn4 Mn3 . . 105.8(2)
O1 Mn4 Mn3 . . 42.3(2)
O19 Mn4 Mn3 . . 130.2(2)
O4 Mn4 Mn3 . . 79.1(2)
O18 Mn4 Mn3 . . 135.40(18)
O7 Mn4 Mn3 . . 46.5(2)
Mn5 Mn4 Mn3 . . 72.44(6)
O2 Mn4 Mn2 . . 42.5(2)
O1 Mn4 Mn2 . . 105.7(2)
O19 Mn4 Mn2 . . 79.1(2)
O4 Mn4 Mn2 . . 129.8(2)
O18 Mn4 Mn2 . . 45.57(17)
O7 Mn4 Mn2 . . 136.2(2)
Mn5 Mn4 Mn2 . . 71.00(5)
Mn3 Mn4 Mn2 . . 143.44(7)
O2 Mn5 O1 . . 83.1(3)
O2 Mn5 O14 . . 172.3(3)
O1 Mn5 O14 . . 95.1(3)
O2 Mn5 O10 . . 95.4(3)
O1 Mn5 O10 . . 173.7(3)
O14 Mn5 O10 . . 87.2(3)
O2 Mn5 O17 . . 84.6(3)
O1 Mn5 O17 . . 96.4(3)
O14 Mn5 O17 . . 88.1(3)
O10 Mn5 O17 . . 89.5(3)
O2 Mn5 O12 . . 99.1(3)
O1 Mn5 O12 . . 84.8(3)
O14 Mn5 O12 . . 88.1(3)
O10 Mn5 O12 . . 89.4(3)
O17 Mn5 O12 . . 176.1(3)
O2 Mn5 Mn4 . . 41.38(19)
O1 Mn5 Mn4 . . 41.71(19)
O14 Mn5 Mn4 . . 136.5(2)
O10 Mn5 Mn4 . . 136.3(2)
O17 Mn5 Mn4 . . 91.62(19)
O12 Mn5 Mn4 . . 91.73(19)
O2 Mn5 Mn6 . . 41.6(2)
O1 Mn5 Mn6 . . 102.6(2)
O14 Mn5 Mn6 . . 132.4(2)
O10 Mn5 Mn6 . . 79.93(19)
O17 Mn5 Mn6 . . 46.53(19)
O12 Mn5 Mn6 . . 136.78(19)
Mn4 Mn5 Mn6 . . 69.76(6)
O2 Mn5 Mn1 . . 104.3(2)
O1 Mn5 Mn1 . . 41.5(2)
O14 Mn5 Mn1 . . 78.7(2)
O10 Mn5 Mn1 . . 133.87(19)
O17 Mn5 Mn1 . . 132.99(19)
O12 Mn5 Mn1 . . 46.88(17)
Mn4 Mn5 Mn1 . . 70.00(5)
Mn6 Mn5 Mn1 . . 139.69(7)
O16 Mn6 O5 . . 101.2(3)
O16 Mn6 O6 . . 90.7(3)
O5 Mn6 O6 . . 161.6(3)
O16 Mn6 O2 . . 93.9(3)
O5 Mn6 O2 . . 101.6(3)
O6 Mn6 O2 . . 91.4(3)
O16 Mn6 O17 . . 165.9(3)
O5 Mn6 O17 . . 91.2(3)
O6 Mn6 O17 . . 79.0(3)
O2 Mn6 O17 . . 76.8(2)
O16 Mn6 N3 . . 87.9(3)
O5 Mn6 N3 . . 84.1(3)
O6 Mn6 N3 . . 82.4(3)
O2 Mn6 N3 . . 173.6(3)
O17 Mn6 N3 . . 100.2(3)
O16 Mn6 Mn5 . . 123.1(2)
O5 Mn6 Mn5 . . 110.4(2)
O6 Mn6 Mn5 . . 73.40(19)
O2 Mn6 Mn5 . . 35.09(18)
O17 Mn6 Mn5 . . 44.72(17)
N3 Mn6 Mn5 . . 140.0(3)
C43 S1 S2 . . 104.8(4)
C46 S2 S1 . . 104.6(4)
C53 S3 S4 . . 104.2(5)
C56 S4 S3 . . 104.6(4)
O4 C1 O8 . . 125.1(10)
O4 C1 C2 . . 115.7(11)
O8 C1 C2 . . 119.1(10)
C3 C2 C1 . . 115.3(12)
C3 C2 C4 . . 105.9(14)
C1 C2 C4 . . 107.8(12)
C3 C2 H2 . . 109.2
C1 C2 H2 . . 109.2
C4 C2 H2 . . 109.2
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C2 C4 H4A . . 109.5
C2 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C2 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
O3 C5 O9 . . 125.7(10)
O3 C5 C6 . . 118.5(11)
O9 C5 C6 . . 115.7(11)
C8 C6 C7 . . 113.0(15)
C8 C6 C5 . . 107.5(13)
C7 C6 C5 . . 113.5(12)
C8 C6 H6 . . 107.5
C7 C6 H6 . . 107.5
C5 C6 H6 . . 107.5
C6 C7 H7A . . 109.5
C6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C6 C8 H8A . . 109.5
C6 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C6 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O15 C9 O18 . . 124.0(9)
O15 C9 C10 . . 119.8(9)
O18 C9 C10 . . 116.2(9)
C12 C10 C11 . . 112.1(9)
C12 C10 C9 . . 112.4(9)
C11 C10 C9 . . 109.5(9)
C12 C10 H10 . . 107.5
C11 C10 H10 . . 107.5
C9 C10 H10 . . 107.5
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C10 C12 H12A . . 109.5
C10 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C10 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
O20 C13 O19 . . 124.4(11)
O20 C13 C14 . . 121.9(11)
O19 C13 C14 . . 113.7(12)
C16 C14 C15 . . 114.7(17)
C16 C14 C13 . . 109.6(14)
C15 C14 C13 . . 110.4(13)
C16 C14 H14 . . 107.3
C15 C14 H14 . . 107.3
C13 C14 H14 . . 107.3
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C14 C16 H16A . . 109.5
C14 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C14 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
O12 C17 O11 . . 124.4(9)
O12 C17 C18 . . 117.8(9)
O11 C17 C18 . . 117.8(8)
C17 C18 C19 . . 109.4(9)
C17 C18 C20 . . 113.4(9)
C19 C18 C20 . . 111.2(9)
C17 C18 H18 . . 107.5
C19 C18 H18 . . 107.5
C20 C18 H18 . . 107.5
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C18 C20 H20A . . 109.5
C18 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C18 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
O13 C21 O14 . . 127.0(10)
O13 C21 C22 . . 116.9(9)
O14 C21 C22 . . 116.1(9)
C23 C22 C21 . . 107.4(10)
C23 C22 C24 . . 113.3(10)
C21 C22 C24 . . 112.0(10)
C23 C22 H22 . . 108.0
C21 C22 H22 . . 108.0
C24 C22 H22 . . 108.0
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 H24A . . 109.5
C22 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C22 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
O22 C25 O17 . . 124.9(10)
O22 C25 C26 . . 118.6(10)
O17 C25 C26 . . 116.4(10)
C27 C26 C25 . . 112.7(12)
C27 C26 C28 . . 106.1(14)
C25 C26 C28 . . 107.6(13)
C27 C26 H26 . . 110.1
C25 C26 H26 . . 110.1
C28 C26 H26 . . 110.1
C26 C27 H27A . . 109.5
C26 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C26 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C26 C28 H28A . . 109.5
C26 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C26 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
O16 C29 O21 . . 125.9(11)
O16 C29 C30 . . 117.4(12)
O21 C29 C30 . . 116.5(11)
C32 C30 C31 . . 123.8(16)
C32 C30 C29 . . 112.9(12)
C31 C30 C29 . . 104.7(13)
C32 C30 H30 . . 104.5
C31 C30 H30 . . 104.5
C29 C30 H30 . . 104.5
C30 C31 H31A . . 109.5
C30 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C30 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C30 C32 H32A . . 109.5
C30 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C30 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
O6 C33 O10 . . 125.3(9)
O6 C33 C34 . . 118.7(9)
O10 C33 C34 . . 116.0(9)
C33 C34 C36 . . 111.5(9)
C33 C34 C35 . . 108.7(9)
C36 C34 C35 . . 109.0(10)
C33 C34 H34 . . 109.2
C36 C34 H34 . . 109.2
C35 C34 H34 . . 109.2
C34 C35 H35A . . 109.5
C34 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C34 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C34 C36 H36A . . 109.5
C34 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C34 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
O5 C37 O7 . . 124.4(12)
O5 C37 C38 . . 118.0(13)
O7 C37 C38 . . 117.6(13)
C39 C38 C40 . . 115.4(18)
C39 C38 C37 . . 105.7(15)
C40 C38 C37 . . 113.0(14)
C39 C38 H38 . . 107.4
C40 C38 H38 . . 107.4
C37 C38 H38 . . 107.4
C38 C39 H39A . . 109.5
C38 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
C38 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
C38 C40 H40A . . 109.5
C38 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C38 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
N1 C41 C42 . . 123.9(10)
N1 C41 H41 . . 118.0
C42 C41 H41 . . 118.0
C41 C42 C43 . . 118.9(10)
C41 C42 H42 . . 120.6
C43 C42 H42 . . 120.6
C44 C43 C42 . . 118.0(9)
C44 C43 S1 . . 126.1(8)
C42 C43 S1 . . 115.9(8)
C43 C44 C45 . . 120.8(11)
C43 C44 H44 . . 119.6
C45 C44 H44 . . 119.6
C44 C45 N1 . . 121.6(11)
C44 C45 H45 . . 119.2
N1 C45 H45 . . 119.2
C50 C46 C47 . . 118.7(10)
C50 C46 S2 . . 124.6(9)
C47 C46 S2 . . 116.7(8)
C46 C47 C48 . . 119.7(10)
C46 C47 H47 . . 120.2
C48 C47 H47 . . 120.2
N2 C48 C47 . . 122.7(10)
N2 C48 H48 . . 118.7
C47 C48 H48 . . 118.7
N2 C49 C50 . . 125.0(10)
N2 C49 H49 . . 117.5
C50 C49 H49 . . 117.5
C46 C50 C49 . . 117.7(10)
C46 C50 H50 . . 121.2
C49 C50 H50 . . 121.2
N4 C51 C52 . . 125.1(13)
N4 C51 H51 . . 117.4
C52 C51 H51 . . 117.4
O23 C61 C62 . . 110.(2)
O23 C61 H61A . . 109.6
C62 C61 H61A . . 109.6
O23 C61 H61B . . 109.6
C62 C61 H61B . . 109.6
H61A C61 H61B . . 108.2
C53 C52 C51 . . 119.0(13)
C53 C52 H52 . . 120.5
C51 C52 H52 . . 120.5
C63 C62 C61 . . 90.(3)
C63 C62 H62A . . 113.6
C61 C62 H62A . . 113.6
C63 C62 H62B . . 113.6
C61 C62 H62B . . 113.6
H62A C62 H62B . . 110.9
C52 C53 C54 . . 118.2(11)
C52 C53 S3 . . 125.5(10)
C54 C53 S3 . . 116.3(9)
C62 C63 C64 . . 122.(3)
C62 C63 H63A . . 106.9
C64 C63 H63A . . 106.9
C62 C63 H63B . . 106.9
C64 C63 H63B . . 106.9
H63A C63 H63B . . 106.7
C53 C54 C55 . . 118.5(11)
C53 C54 H54 . . 120.7
C55 C54 H54 . . 120.7
C63 C64 O23 . . 92.(2)
C63 C64 H64A . . 113.2
O23 C64 H64A . . 113.2
C63 C64 H64B . . 113.2
O23 C64 H64B . . 113.2
H64A C64 H64B . . 110.6
N4 C55 C54 . . 123.4(12)
N4 C55 H55 . . 118.3
C54 C55 H55 . . 118.3
C58 C56 C57 . . 118.9(10)
C58 C56 S4 . . 116.9(9)
C57 C56 S4 . . 124.2(9)
C60 C57 C56 2_655 . 118.7(12)
C60 C57 H57 2_655 . 120.7
C56 C57 H57 . . 120.7
C56 C58 C59 . 2_655 117.8(11)
C56 C58 H58 . . 121.1
C59 C58 H58 2_655 . 121.1
N3 C59 C58 . 2_655 123.5(12)
N3 C59 H59 . . 118.2
C58 C59 H59 2_655 . 118.2
N3 C60 C57 . 2_655 122.9(13)
N3 C60 H60 . . 118.6
C57 C60 H60 2_655 . 118.6
C41 N1 C45 . . 116.7(9)
C41 N1 Mn2 . . 120.5(7)
C45 N1 Mn2 . . 122.0(7)
C49 N2 C48 . . 116.2(9)
C49 N2 Mn1 . 3_445 122.2(7)
C48 N2 Mn1 . 3_445 119.0(7)
C59 N3 C60 . . 118.2(11)
C59 N3 Mn6 . . 122.9(8)
C60 N3 Mn6 . . 117.8(9)
C55 N4 C51 . . 115.7(10)
C55 N4 Mn3 . . 121.6(8)
C51 N4 Mn3 . . 122.7(8)
Mn4 O1 Mn5 . . 96.2(3)
Mn4 O1 Mn3 . . 102.1(3)
Mn5 O1 Mn3 . . 120.7(3)
Mn4 O1 Mn1 . . 116.8(3)
Mn5 O1 Mn1 . . 103.4(3)
Mn3 O1 Mn1 . . 116.4(3)
Mn4 O2 Mn5 . . 97.0(3)
Mn4 O2 Mn6 . . 116.4(3)
Mn5 O2 Mn6 . . 103.3(3)
Mn4 O2 Mn2 . . 102.2(3)
Mn5 O2 Mn2 . . 117.6(3)
Mn6 O2 Mn2 . . 118.8(3)
C5 O3 Mn1 . . 127.8(8)
C1 O4 Mn4 . . 131.9(7)
C37 O5 Mn6 . . 128.2(8)
C33 O6 Mn6 . . 131.0(7)
C37 O7 Mn4 . . 121.3(8)
C37 O7 Mn3 . . 147.2(9)
Mn4 O7 Mn3 . . 88.3(3)
C1 O8 Mn3 . . 128.3(7)
C5 O9 Mn3 . . 122.2(8)
C33 O10 Mn5 . . 128.8(6)
C17 O11 Mn2 . . 125.9(6)
C17 O12 Mn5 . . 124.8(6)
C17 O12 Mn1 . . 140.5(6)
Mn5 O12 Mn1 . . 88.4(2)
C21 O13 Mn1 . . 127.9(7)
C21 O14 Mn5 . . 131.0(7)
C9 O15 Mn1 . . 129.2(6)
C29 O16 Mn6 . . 124.6(8)
C25 O17 Mn5 . . 122.9(7)
C25 O17 Mn6 . . 143.7(8)
Mn5 O17 Mn6 . . 88.7(3)
C9 O18 Mn4 . . 122.5(6)
C9 O18 Mn2 . . 145.4(6)
Mn4 O18 Mn2 . . 89.8(2)
C13 O19 Mn4 . . 131.6(8)
C13 O20 Mn2 . . 129.5(7)
C29 O21 Mn2 . . 126.4(7)
C25 O22 Mn3 . . 128.5(7)
C61 O23 C64 . . 111.(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O3 . 2.112(7)
Mn1 O15 . 2.146(7)
Mn1 O13 . 2.170(7)
Mn1 O1 . 2.198(7)
Mn1 N2 3 2.345(8)
Mn1 O12 . 2.357(7)
Mn1 Mn5 . 3.228(2)
Mn2 O21 . 2.101(7)
Mn2 O11 . 2.170(7)
Mn2 O20 . 2.172(7)
Mn2 O2 . 2.204(7)
Mn2 O18 . 2.277(7)
Mn2 N1 . 2.318(9)
Mn2 Mn4 . 3.189(2)
Mn3 O9 . 2.116(8)
Mn3 O22 . 2.149(8)
Mn3 O8 . 2.176(8)
Mn3 O1 . 2.190(6)
Mn3 O7 . 2.311(8)
Mn3 N4 . 2.324(9)
Mn3 Mn4 . 3.184(2)
Mn4 O2 . 1.886(6)
Mn4 O1 . 1.895(6)
Mn4 O19 . 1.967(8)
Mn4 O4 . 1.970(7)
Mn4 O18 . 2.240(7)
Mn4 O7 . 2.260(7)
Mn4 Mn5 . 2.832(2)
Mn5 O2 . 1.894(7)
Mn5 O1 . 1.909(6)
Mn5 O14 . 1.966(7)
Mn5 O10 . 1.984(6)
Mn5 O17 . 2.257(7)
Mn5 O12 . 2.273(7)
Mn5 Mn6 . 3.206(2)
Mn6 O16 . 2.132(8)
Mn6 O5 . 2.148(8)
Mn6 O6 . 2.153(8)
Mn6 O2 . 2.188(7)
Mn6 O17 . 2.327(8)
Mn6 N3 . 2.336(10)
S1 C43 . 1.795(10)
S1 S2 . 2.035(4)
S2 C46 . 1.795(10)
S3 C53 . 1.781(11)
S3 S4 . 2.035(5)
S4 C56 . 1.788(11)
C1 O4 . 1.263(12)
C1 O8 . 1.260(13)
C1 C2 . 1.523(16)
C2 C3 . 1.48(2)
C2 C4 . 1.55(2)
C2 H2 . 1.0
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 O3 . 1.266(14)
C5 O9 . 1.292(14)
C5 C6 . 1.545(16)
C6 C8 . 1.49(2)
C6 C7 . 1.49(2)
C6 H6 . 1.0
C7 H7A . 0.98
C7 H7B . 0.98
C7 H7C . 0.98
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C9 O15 . 1.235(12)
C9 O18 . 1.271(12)
C9 C10 . 1.552(14)
C10 C12 . 1.515(15)
C10 C11 . 1.532(15)
C10 H10 . 1.0
C11 H11A . 0.98
C11 H11B . 0.98
C11 H11C . 0.98
C12 H12A . 0.98
C12 H12B . 0.98
C12 H12C . 0.98
C13 O20 . 1.240(14)
C13 O19 . 1.289(14)
C13 C14 . 1.526(18)
C14 C16 . 1.45(2)
C14 C15 . 1.50(2)
C14 H14 . 1.0
C15 H15A . 0.98
C15 H15B . 0.98
C15 H15C . 0.98
C16 H16A . 0.98
C16 H16B . 0.98
C16 H16C . 0.98
C17 O12 . 1.259(11)
C17 O11 . 1.274(12)
C17 C18 . 1.506(14)
C18 C19 . 1.526(15)
C18 C20 . 1.533(15)
C18 H18 . 1.0
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 H20A . 0.98
C20 H20B . 0.98
C20 H20C . 0.98
C21 O13 . 1.251(12)
C21 O14 . 1.273(12)
C21 C22 . 1.528(15)
C22 C23 . 1.519(17)
C22 C24 . 1.530(17)
C22 H22 . 1.0
C23 H23A . 0.98
C23 H23B . 0.98
C23 H23C . 0.98
C24 H24A . 0.98
C24 H24B . 0.98
C24 H24C . 0.98
C25 O22 . 1.261(13)
C25 O17 . 1.276(13)
C25 C26 . 1.535(17)
C26 C27 . 1.48(2)
C26 C28 . 1.62(2)
C26 H26 . 1.0
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 H28A . 0.98
C28 H28B . 0.98
C28 H28C . 0.98
C29 O16 . 1.253(14)
C29 O21 . 1.286(14)
C29 C30 . 1.537(17)
C30 C32 . 1.50(2)
C30 C31 . 1.54(2)
C30 H30 . 1.0
C31 H31A . 0.98
C31 H31B . 0.98
C31 H31C . 0.98
C32 H32A . 0.98
C32 H32B . 0.98
C32 H32C . 0.98
C33 O6 . 1.237(12)
C33 O10 . 1.311(12)
C33 C34 . 1.511(14)
C34 C36 . 1.525(16)
C34 C35 . 1.538(16)
C34 H34 . 1.0
C35 H35A . 0.98
C35 H35B . 0.98
C35 H35C . 0.98
C36 H36A . 0.98
C36 H36B . 0.98
C36 H36C . 0.98
C37 O5 . 1.229(16)
C37 O7 . 1.293(15)
C37 C38 . 1.558(19)
C38 C39 . 1.50(3)
C38 C40 . 1.52(2)
C38 H38 . 1.0
C39 H39A . 0.98
C39 H39B . 0.98
C39 H39C . 0.98
C40 H40A . 0.98
C40 H40B . 0.98
C40 H40C . 0.98
C41 N1 . 1.343(13)
C41 C42 . 1.380(14)
C41 H41 . 0.95
C42 C43 . 1.401(15)
C42 H42 . 0.95
C43 C44 . 1.369(15)
C44 C45 . 1.384(15)
C44 H44 . 0.95
C45 N1 . 1.383(14)
C45 H45 . 0.95
C46 C50 . 1.363(15)
C46 C47 . 1.380(15)
C47 C48 . 1.394(15)
C47 H47 . 0.95
C48 N2 . 1.341(13)
C48 H48 . 0.95
C49 N2 . 1.326(13)
C49 C50 . 1.407(15)
C49 H49 . 0.95
C50 H50 . 0.95
C51 N4 . 1.345(17)
C51 C52 . 1.365(17)
C51 H51 . 0.95
C61 O23 . 1.43(3)
C61 C62 . 1.59(4)
C61 H61A . 0.99
C61 H61B . 0.99
C52 C53 . 1.361(17)
C52 H52 . 0.95
C62 C63 . 1.42(3)
C62 H62A . 0.99
C62 H62B . 0.99
C53 C54 . 1.396(18)
C63 C64 . 1.53(3)
C63 H63A . 0.99
C63 H63B . 0.99
C54 C55 . 1.400(16)
C54 H54 . 0.95
C64 O23 . 1.55(3)
C64 H64A . 0.99
C64 H64B . 0.99
C55 N4 . 1.331(16)
C55 H55 . 0.95
C56 C58 . 1.367(16)
C56 C57 . 1.394(16)
C57 C60 2_655 1.390(17)
C57 H57 . 0.95
C58 C59 2_655 1.410(17)
C58 H58 . 0.95
C59 N3 . 1.317(15)
C59 C58 2_655 1.410(17)
C59 H59 . 0.95
C60 N3 . 1.321(16)
C60 C57 2_655 1.389(17)
C60 H60 . 0.95
N2 Mn1 3_445 2.345(8)
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 0.048 0.250 394 145 ' '
2 0.000 0.952 0.750 394 148 ' '
3 0.047 0.931 0.408 19 2 ' '
4 0.047 0.069 0.908 19 3 ' '
5 0.193 0.696 0.067 21 3 ' '
6 0.193 0.304 0.567 21 4 ' '
7 0.307 0.195 0.433 21 3 ' '
8 0.307 0.805 0.933 21 3 ' '
9 0.500 0.548 0.250 394 145 ' '
10 0.500 0.452 0.750 394 148 ' '
11 0.453 0.431 0.092 19 3 ' '
12 0.453 0.569 0.592 19 3 ' '
13 0.547 0.431 0.408 19 2 ' '
14 0.547 0.569 0.908 19 3 ' '
15 0.693 0.196 0.067 21 3 ' '
16 0.693 0.804 0.567 21 4 ' '
17 0.807 0.695 0.433 21 3 ' '
18 0.807 0.305 0.933 21 3 ' '
19 0.953 0.931 0.092 19 3 ' '
20 0.953 0.069 0.592 19 3 ' '
