#------------------------------------------------------------------------------
#$Date: 2018-08-22 02:34:02 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302305.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_4302305
loop_
_publ_author_name
'Anwar, Muhammad Usman'
'Lan, Yanhua'
'Beltran, Lianne M. C.'
'Clérac, Rodolphe'
'Pfirrmann, Sven'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 In Situ Ligand Transformation in the Synthesis of Manganese Complexes:
 Mono-, Tri- and a Barrel-shaped Tetradeca-nuclear MnII₁₄ Aggregate
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5177
_journal_page_last               5186
_journal_paper_doi               10.1021/ic9001048
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C341 H387 Mn14 N150 O57'
_chemical_formula_weight         8268.17
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   33.681(2)
_cell_length_b                   33.681(2)
_cell_length_c                   52.778(3)
_cell_measurement_reflns_used    13982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.31
_cell_volume                     51851(5)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            76533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             25734
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_platon_squeeze_details
' P. van der Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         11401
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                5584
_reflns_number_total             11401
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338619
_cod_data_source_file            ic9001048_si_001_3.cif
_cod_data_source_block           dhb19s
_cod_original_cell_volume        51850(6)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4302305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.6667 0.3333 0.156370(16) 0.0394(2) Uani 1 3 d S . .
Mn2 Mn 0.564667(17) 0.304775(19) 0.170125(11) 0.05306(18) Uani 1 1 d . . .
Mn3 Mn 0.570341(15) 0.287704(17) 0.107655(10) 0.04304(15) Uani 1 1 d . . .
O1 O 0.60889(7) 0.32913(7) 0.13909(4) 0.0466(6) Uani 1 1 d . . .
H1 H 0.6157 0.3611 0.1357 0.056 Uiso 1 1 calc R . .
C99 C 0.6667 0.3333 0.0833 0.0419(18) Uani 1 6 d S . .
O2 O 0.62855(8) 0.3333 0.0833 0.0368(7) Uani 1 2 d S . .
O3 O 0.61139(7) 0.28228(8) 0.18179(4) 0.0500(6) Uani 1 1 d . . .
O4 O 0.63938(9) 0.24098(8) 0.19757(5) 0.0603(7) Uani 1 1 d . . .
C1 C 0.60990(12) 0.25253(13) 0.19746(7) 0.0516(9) Uani 1 1 d . . .
C2 C 0.57250(14) 0.23226(14) 0.21624(8) 0.0668(11) Uani 1 1 d . . .
C3 C 0.58276(18) 0.21664(18) 0.23850(9) 0.0972(17) Uani 1 1 d . . .
H3A H 0.6123 0.2200 0.2406 0.117 Uiso 1 1 calc R A .
C4 C 0.55038(19) 0.1965(2) 0.25735(10) 0.111(2) Uani 1 1 d . . .
H4A H 0.5575 0.1859 0.2724 0.133 Uiso 1 1 calc R . .
C5 C 0.50797(19) 0.1918(2) 0.25426(11) 0.134(3) Uani 1 1 d . . .
H5A H 0.4856 0.1776 0.2672 0.160 Uiso 1 1 calc R A .
C6 C 0.49738(16) 0.2069(2) 0.23334(10) 0.120(2) Uani 1 1 d . . .
H6A H 0.4677 0.2034 0.2318 0.145 Uiso 1 1 calc R . .
C7 C 0.52854(14) 0.22745(15) 0.21405(8) 0.0713(12) Uani 1 1 d . . .
N2 N 0.51652(10) 0.24070(12) 0.19068(6) 0.0669(9) Uani 1 1 d . . .
N3 N 0.47249(11) 0.21943(12) 0.18729(6) 0.0753(10) Uani 1 1 d . . .
C8 C 0.45527(12) 0.22386(16) 0.16496(8) 0.0722(12) Uani 1 1 d . . .
C9 C 0.47834(12) 0.24063(13) 0.14150(8) 0.0616(10) Uani 1 1 d . . .
O5 O 0.52158(7) 0.25701(8) 0.14027(4) 0.0531(6) Uani 1 1 d . . .
C10 C 0.40711(14) 0.20489(19) 0.16510(8) 0.0864(15) Uani 1 1 d . . .
N5 N 0.38346(15) 0.18837(19) 0.18589(9) 0.1158(17) Uani 1 1 d D . .
H5 H 0.3978(19) 0.190(2) 0.1999(8) 0.139 Uiso 1 1 d D . .
N12 N 0.45460(9) 0.23498(12) 0.12014(6) 0.0655(10) Uani 1 1 d . . .
N6 N 0.38487(12) 0.20323(14) 0.14367(7) 0.0902(13) Uani 1 1 d . . .
H6 H 0.3552 0.1930 0.1436 0.108 Uiso 1 1 calc R . .
C11 C 0.40940(13) 0.21770(16) 0.12252(8) 0.0736(13) Uani 1 1 d . . .
C12 C 0.38486(14) 0.21471(19) 0.09961(10) 0.0904(16) Uani 1 1 d . . .
C13 C 0.34048(14) 0.2091(2) 0.10165(9) 0.105(2) Uani 1 1 d . . .
N4 N 0.30322(14) 0.2022(2) 0.10194(9) 0.147(2) Uani 1 1 d . . .
N7 N 0.39765(10) 0.21628(14) 0.07580(7) 0.0821(12) Uani 1 1 d . . .
N8 N 0.43767(10) 0.22202(12) 0.07065(7) 0.0728(10) Uani 1 1 d . . .
H8 H 0.4581 0.2286 0.0827 0.087 Uiso 1 1 calc R . .
C14 C 0.44774(13) 0.21762(16) 0.04555(9) 0.0785(14) Uani 1 1 d . . .
C15 C 0.41501(14) 0.20576(19) 0.02680(10) 0.0964(17) Uani 1 1 d . . .
H15A H 0.3854 0.2007 0.0311 0.116 Uiso 1 1 calc R . .
C16 C 0.42428(18) 0.2015(2) 0.00323(11) 0.123(2) Uani 1 1 d . . .
H16A H 0.4011 0.1934 -0.0092 0.147 Uiso 1 1 calc R A .
C17 C 0.46705(16) 0.2083(2) -0.00427(9) 0.108(2) Uani 1 1 d . . .
H17A H 0.4729 0.2048 -0.0215 0.129 Uiso 1 1 calc R . .
C18 C 0.50063(14) 0.22031(16) 0.01403(8) 0.0772(13) Uani 1 1 d . . .
H18A H 0.5299 0.2250 0.0094 0.093 Uiso 1 1 calc R A .
C19 C 0.49174(12) 0.22545(14) 0.03871(8) 0.0638(11) Uani 1 1 d . . .
C20 C 0.52980(12) 0.24044(11) 0.05740(7) 0.0488(9) Uani 1 1 d . . .
O9 O 0.52182(7) 0.24121(8) 0.08066(5) 0.0509(6) Uani 1 1 d . . .
O10 O 0.56865(7) 0.25286(8) 0.04862(4) 0.0490(6) Uani 1 1 d . . .
O11 O 0.53864(8) 0.33078(8) 0.10424(5) 0.0537(6) Uani 1 1 d . A .
C21 C 0.52283(13) 0.3333 0.0833 0.0482(12) Uani 1 2 d S . .
C22 C 0.4754(2) 0.3300(4) 0.08149(17) 0.0677(19) Uiso 0.50 1 d PG A -1
C23 C 0.4575(2) 0.3266(3) 0.05734(14) 0.074(3) Uiso 0.50 1 d PG A -1
H23A H 0.4734 0.3244 0.0430 0.088 Uiso 0.50 1 calc PR A -1
C24 C 0.4165(3) 0.3265(3) 0.05417(11) 0.099(3) Uiso 0.50 1 d PG A -1
H24A H 0.4043 0.3243 0.0377 0.119 Uiso 0.50 1 calc PR A -1
C25 C 0.3933(3) 0.3298(5) 0.07516(14) 0.155(6) Uiso 0.50 1 d PG A -1
H25A H 0.3653 0.3297 0.0730 0.186 Uiso 0.50 1 calc PR A -1
C26 C 0.4112(3) 0.3331(4) 0.09931(12) 0.091(3) Uiso 0.50 1 d PG A -1
H26A H 0.3954 0.3353 0.1137 0.109 Uiso 0.50 1 calc PR A -1
C27 C 0.4522(2) 0.3332(3) 0.10248(13) 0.072(3) Uiso 0.50 1 d PG A -1
N9 N 0.4716(3) 0.3410(3) 0.12540(14) 0.076(2) Uiso 0.50 1 d P A -1
H9 H 0.4953 0.3373 0.1280 0.091 Uiso 0.50 1 calc PR A -1
N10 N 0.4548(4) 0.3542(4) 0.1440(2) 0.126(3) Uiso 0.50 1 d P A -1
C28 C 0.4654(5) 0.3523(5) 0.1690(3) 0.123(4) Uiso 0.50 1 d PD A -1
C29 C 0.5039(4) 0.3529(4) 0.1786(2) 0.085(3) Uiso 0.50 1 d P A -1
O12 O 0.52345(15) 0.33617(15) 0.16006(9) 0.0434(11) Uiso 0.50 1 d P A -1
O13 O 0.5163(4) 0.3650(4) 0.2027(2) 0.166(4) Uiso 0.50 1 d P A -1
C30A C 0.4351(11) 0.3563(11) 0.1877(5) 0.144(8) Uiso 0.25 1 d PD A -1
N11A N 0.4149(10) 0.3695(11) 0.2004(5) 0.172(10) Uiso 0.25 1 d PD A -1
C30B C 0.4504(11) 0.3811(11) 0.1836(6) 0.144(8) Uiso 0.25 1 d PD A -1
N11B N 0.4433(13) 0.4090(12) 0.1944(6) 0.219(14) Uiso 0.25 1 d PD A -1
O14 O 0.5168(3) 0.3303(3) 0.17543(17) 0.117(3) Uiso 0.50 1 d P A -2
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 102.37(8) 3_665 2_655 ?
O1 Mn1 O1 102.37(8) 3_665 . ?
O1 Mn1 O1 102.37(8) 2_655 . ?
O1 Mn1 O3 79.68(8) 3_665 3_665 ?
O1 Mn1 O3 167.29(9) 2_655 3_665 ?
O1 Mn1 O3 89.29(8) . 3_665 ?
O1 Mn1 O3 167.30(9) 3_665 . ?
O1 Mn1 O3 89.29(8) 2_655 . ?
O1 Mn1 O3 79.68(8) . . ?
O3 Mn1 O3 87.84(9) 3_665 . ?
O1 Mn1 O3 89.29(9) 3_665 2_655 ?
O1 Mn1 O3 79.67(8) 2_655 2_655 ?
O1 Mn1 O3 167.30(9) . 2_655 ?
O3 Mn1 O3 87.85(9) 3_665 2_655 ?
O3 Mn1 O3 87.84(9) . 2_655 ?
O1 Mn1 Mn2 111.78(6) 3_665 2_655 ?
O1 Mn1 Mn2 40.89(6) 2_655 2_655 ?
O1 Mn1 Mn2 133.34(6) . 2_655 ?
O3 Mn1 Mn2 126.59(7) 3_665 2_655 ?
O3 Mn1 Mn2 73.89(6) . 2_655 ?
O3 Mn1 Mn2 42.93(6) 2_655 2_655 ?
O1 Mn1 Mn2 40.90(6) 3_665 3_665 ?
O1 Mn1 Mn2 133.34(6) 2_655 3_665 ?
O1 Mn1 Mn2 111.78(6) . 3_665 ?
O3 Mn1 Mn2 42.94(6) 3_665 3_665 ?
O3 Mn1 Mn2 126.59(7) . 3_665 ?
O3 Mn1 Mn2 73.89(6) 2_655 3_665 ?
Mn2 Mn1 Mn2 114.865(14) 2_655 3_665 ?
O1 Mn1 Mn2 133.34(6) 3_665 . ?
O1 Mn1 Mn2 111.78(6) 2_655 . ?
O1 Mn1 Mn2 40.89(6) . . ?
O3 Mn1 Mn2 73.89(6) 3_665 . ?
O3 Mn1 Mn2 42.94(6) . . ?
O3 Mn1 Mn2 126.60(7) 2_655 . ?
Mn2 Mn1 Mn2 114.866(14) 2_655 . ?
Mn2 Mn1 Mn2 114.871(14) 3_665 . ?
O1 Mn2 O3 81.88(9) . . ?
O1 Mn2 O12 96.90(14) . . ?
O3 Mn2 O12 172.81(14) . . ?
O1 Mn2 O14 117.8(2) . . ?
O3 Mn2 O14 156.0(2) . . ?
O12 Mn2 O14 22.1(2) . . ?
O1 Mn2 O5 78.78(8) . . ?
O3 Mn2 O5 106.19(9) . . ?
O12 Mn2 O5 80.43(14) . . ?
O14 Mn2 O5 91.9(2) . . ?
O1 Mn2 O4 101.15(9) . 3_665 ?
O3 Mn2 O4 84.96(9) . 3_665 ?
O12 Mn2 O4 88.33(14) . 3_665 ?
O14 Mn2 O4 78.1(2) . 3_665 ?
O5 Mn2 O4 168.64(9) . 3_665 ?
O1 Mn2 N2 142.55(11) . . ?
O3 Mn2 N2 79.97(10) . . ?
O12 Mn2 N2 104.81(15) . . ?
O14 Mn2 N2 89.7(2) . . ?
O5 Mn2 N2 75.28(11) . . ?
O4 Mn2 N2 109.52(11) 3_665 . ?
O1 Mn2 Mn1 40.96(6) . . ?
O3 Mn2 Mn1 45.24(6) . . ?
O12 Mn2 Mn1 130.82(13) . . ?
O14 Mn2 Mn1 144.4(2) . . ?
O5 Mn2 Mn1 106.12(6) . . ?
O4 Mn2 Mn1 80.03(7) 3_665 . ?
N2 Mn2 Mn1 124.17(9) . . ?
O1 Mn3 O9 169.98(9) . . ?
O1 Mn3 O10 91.06(8) . 16_544 ?
O9 Mn3 O10 88.94(9) . 16_544 ?
O1 Mn3 O11 88.27(9) . . ?
O9 Mn3 O11 89.04(9) . . ?
O10 Mn3 O11 164.38(9) 16_544 . ?
O1 Mn3 O2 87.64(6) . . ?
O9 Mn3 O2 102.13(7) . . ?
O10 Mn3 O2 102.79(8) 16_544 . ?
O11 Mn3 O2 92.77(8) . . ?
O1 Mn3 O5 76.76(8) . . ?
O9 Mn3 O5 93.34(9) . . ?
O10 Mn3 O5 81.45(9) 16_544 . ?
O11 Mn3 O5 83.20(9) . . ?
O2 Mn3 O5 163.97(7) . . ?
Mn2 O1 Mn1 98.15(9) . . ?
Mn2 O1 Mn3 105.75(9) . . ?
Mn1 O1 Mn3 128.61(11) . . ?
Mn2 O1 H1 107.5 . . ?
Mn1 O1 H1 107.5 . . ?
Mn3 O1 H1 107.5 . . ?
O2 C99 O2 120.007(1) 3_665 . ?
O2 C99 O2 119.997(1) 3_665 2_655 ?
O2 C99 O2 120.0 . 2_655 ?
C99 O2 Mn3 122.80(6) . 17_554 ?
C99 O2 Mn3 122.81(6) . . ?
Mn3 O2 Mn3 114.39(12) 17_554 . ?
C1 O3 Mn2 135.3(2) . . ?
C1 O3 Mn1 132.8(2) . . ?
Mn2 O3 Mn1 91.83(8) . . ?
C1 O4 Mn2 127.7(2) . 2_655 ?
O4 C1 O3 121.8(3) . . ?
O4 C1 C2 119.1(4) . . ?
O3 C1 C2 119.1(4) . . ?
C3 C2 C7 117.9(4) . . ?
C3 C2 C1 115.1(4) . . ?
C7 C2 C1 127.0(4) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 N2 121.9(4) . . ?
C2 C7 N2 118.5(4) . . ?
N3 N2 C7 111.7(3) . . ?
N3 N2 Mn2 123.0(3) . . ?
C7 N2 Mn2 122.5(2) . . ?
N2 N3 C8 119.6(3) . . ?
N3 C8 C10 113.8(4) . . ?
N3 C8 C9 128.6(4) . . ?
C10 C8 C9 117.4(4) . . ?
O5 C9 N12 119.3(3) . . ?
O5 C9 C8 119.7(4) . . ?
N12 C9 C8 120.5(3) . . ?
C9 O5 Mn2 118.2(2) . . ?
C9 O5 Mn3 130.8(2) . . ?
Mn2 O5 Mn3 98.59(8) . . ?
N5 C10 N6 118.8(4) . . ?
N5 C10 C8 120.9(4) . . ?
N6 C10 C8 120.3(4) . . ?
C10 N5 H5 119(4) . . ?
C11 N12 C9 116.8(3) . . ?
C11 N6 C10 117.5(4) . . ?
C11 N6 H6 121.3 . . ?
C10 N6 H6 121.3 . . ?
N6 C11 N12 127.1(4) . . ?
N6 C11 C12 116.8(4) . . ?
N12 C11 C12 116.1(4) . . ?
N7 C12 C13 112.3(4) . . ?
N7 C12 C11 129.2(4) . . ?
C13 C12 C11 118.5(4) . . ?
N4 C13 C12 175.2(7) . . ?
N8 N7 C12 120.1(4) . . ?
N7 N8 C14 118.4(3) . . ?
N7 N8 H8 120.8 . . ?
C14 N8 H8 120.8 . . ?
C15 C14 N8 120.6(4) . . ?
C15 C14 C19 118.7(4) . . ?
N8 C14 C19 120.7(4) . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 122.3(5) . . ?
C15 C16 H16A 118.8 . . ?
C17 C16 H16A 118.8 . . ?
C18 C17 C16 118.3(5) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 C20 117.9(4) . . ?
C14 C19 C20 122.5(4) . . ?
O10 C20 O9 123.6(3) . . ?
O10 C20 C19 116.6(3) . . ?
O9 C20 C19 119.7(3) . . ?
C20 O9 Mn3 124.8(2) . . ?
C20 O10 Mn3 132.4(2) . 16_544 ?
C21 O11 Mn3 118.9(2) . . ?
O11 C21 O11 125.0(4) . 17_554 ?
O11 C21 C22 114.1(4) . 17_554 ?
O11 C21 C22 120.8(4) 17_554 17_554 ?
O11 C21 C22 120.8(4) . . ?
O11 C21 C22 114.1(4) 17_554 . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 116.9(5) . . ?
C27 C22 C21 122.9(5) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
N9 C27 C26 119.7(6) . . ?
N9 C27 C22 119.9(6) . . ?
C26 C27 C22 120.0 . . ?
N10 N9 C27 119.4(8) . . ?
N10 N9 H9 120.3 . . ?
C27 N9 H9 120.3 . . ?
N9 N10 C28 122.2(11) . . ?
N10 C28 C29 127.9(13) . . ?
N10 C28 C30A 115.3(18) . . ?
C29 C28 C30A 116.3(18) . . ?
N10 C28 C30B 106.2(16) . . ?
C29 C28 C30B 114.7(17) . . ?
O13 C29 C28 119.9(11) . . ?
O13 C29 O12 129.2(10) . . ?
C28 C29 O12 110.7(10) . . ?
C29 O12 Mn2 123.2(5) . . ?
N11A C30A C28 165(3) . . ?
C28 C30A N11B 118(2) . . ?
N11B C30B C28 172(4) . . ?
N11A C30B C28 132(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.089(2) 3_665 ?
Mn1 O1 2.089(2) 2_655 ?
Mn1 O1 2.089(2) . ?
Mn1 O3 2.241(2) 3_665 ?
Mn1 O3 2.241(2) . ?
Mn1 O3 2.241(2) 2_655 ?
Mn1 Mn2 3.1543(6) 2_655 ?
Mn1 Mn2 3.1544(6) 3_665 ?
Mn1 Mn2 3.1544(6) . ?
Mn2 O1 2.086(2) . ?
Mn2 O3 2.150(2) . ?
Mn2 O12 2.190(4) . ?
Mn2 O14 2.192(9) . ?
Mn2 O5 2.201(2) . ?
Mn2 O4 2.201(3) 3_665 ?
Mn2 N2 2.228(3) . ?
Mn3 O1 2.139(2) . ?
Mn3 O9 2.143(2) . ?
Mn3 O10 2.155(2) 16_544 ?
Mn3 O11 2.197(2) . ?
Mn3 O2 2.2000(15) . ?
Mn3 O5 2.243(2) . ?
O1 H1 1.0000 . ?
C99 O2 1.284(3) 3_665 ?
C99 O2 1.284(3) . ?
C99 O2 1.284(3) 2_655 ?
O2 Mn3 2.1999(15) 17_554 ?
O3 C1 1.281(4) . ?
O4 C1 1.234(4) . ?
O4 Mn2 2.201(3) 2_655 ?
C1 C2 1.475(5) . ?
C2 C3 1.399(6) . ?
C2 C7 1.411(6) . ?
C3 C4 1.378(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.367(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.336(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.375(6) . ?
C6 H6A 0.9500 . ?
C7 N2 1.437(5) . ?
N2 N3 1.297(4) . ?
N3 C8 1.354(5) . ?
C8 C10 1.415(5) . ?
C8 C9 1.420(5) . ?
C9 O5 1.275(4) . ?
C9 N12 1.340(5) . ?
C10 N5 1.306(6) . ?
C10 N6 1.342(5) . ?
N5 H5 0.87(3) . ?
N12 C11 1.336(4) . ?
N6 C11 1.328(5) . ?
N6 H6 0.8800 . ?
C11 C12 1.439(6) . ?
C12 N7 1.321(6) . ?
C12 C13 1.414(6) . ?
C13 N4 1.157(5) . ?
N7 N8 1.292(4) . ?
N8 C14 1.394(6) . ?
N8 H8 0.8800 . ?
C14 C15 1.383(6) . ?
C14 C19 1.416(5) . ?
C15 C16 1.308(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.398(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.367(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.491(5) . ?
C20 O10 1.247(4) . ?
C20 O9 1.260(4) . ?
O10 Mn3 2.154(2) 16_544 ?
O11 C21 1.247(3) . ?
C21 O11 1.247(3) 17_554 ?
C21 C22 1.547(6) 17_554 ?
C21 C22 1.547(6) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 N9 1.337(10) . ?
N9 N10 1.317(11) . ?
N9 H9 0.8800 . ?
N10 C28 1.378(14) . ?
C28 C29 1.383(15) . ?
C28 C30A 1.47(2) . ?
C28 C30B 1.51(2) . ?
C29 O13 1.336(12) . ?
C29 O12 1.442(12) . ?
C30A C30B 0.76(5) . ?
C30A N11A 1.19(2) . ?
C30A N11B 1.69(4) . ?
N11A N11B 1.23(4) . ?
N11A C30B 1.38(3) . ?
C30B N11B 1.22(2) . ?
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 -0.005 -0.007 -0.001 30212.4 12839.0
