#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203331.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_7203331
loop_
_publ_author_name
'Dawe, Louise N.'
'Abedin, Tareque S. M.'
'Kelly, Timothy L.'
'Thompson, Laurence K.'
'Miller, David O.'
'Zhao, Liang'
'Wilson, Claire'
'Leech, Michael A.'
'Howard, Judith A. K.'
_publ_section_title
;
 Self-assembled polymetallic square grids ([2 ? 2] M4, [3 ? 3] M9) and
 trigonal bipyramidal clusters (M5)?structural and magnetic properties
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2645
_journal_paper_doi               10.1039/b602595a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C102 H134 Mn9 N72 O58'
_chemical_formula_weight         3791.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.9255(13)
_cell_length_b                   27.9255(13)
_cell_length_c                   40.217(2)
_cell_measurement_reflns_used    50066
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.8436
_cell_measurement_theta_min      2.3062
_cell_volume                     31363(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            151450
_diffrn_reflns_theta_full        30.93
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             15512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1278
_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)+(0.0942P)²+214.6007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3008
_refine_ls_wR_factor_ref         0.3049
_reflns_number_gt                11169
_reflns_number_total             11887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602595a.txt
_cod_data_source_block           shelxl(7)
_cod_original_cell_volume        31362(3)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7203331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+1/4, -x+1/4, z+3/4'
'-x, y, z+1/2'
'y+3/4, x+3/4, z+3/4'
'x+1/2, -y, z'
'-y+3/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+3/4, -x+3/4, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+5/4, x+5/4, z+5/4'
'x+1, -y+1/2, z+1/2'
'-y+5/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-1/4, x-1/4, -z-3/4'
'x, -y, -z-1/2'
'-y-3/4, -x-3/4, -z-3/4'
'-x-1/2, y, -z'
'y-3/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x, y+1/2, -z'
'-y+1/4, x+1/4, -z-1/4'
'x+1/2, -y+1/2, -z'
'-y-1/4, -x-1/4, -z-1/4'
'-x, y+1/2, -z+1/2'
'y-1/4, x+1/4, -z+1/4'
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 0.35264(3) 0.12659(3) 0.14715(2) 0.0380(2) Uani 1 1 d . . .
Mn2 Mn 0.36197(3) 0.26784(3) 0.138473(18) 0.0349(2) Uani 1 1 d . . .
Mn3 Mn 0.5000 0.2500 0.1250 0.0326(3) Uani 1 4 d S . .
O1 O 0.36562(14) 0.19923(13) 0.16633(9) 0.0378(8) Uani 1 1 d . . .
O2 O 0.37283(14) 0.34553(13) 0.14270(9) 0.0384(8) Uani 1 1 d . . .
O3 O 0.42516(13) 0.25675(13) 0.10868(8) 0.0350(7) Uani 1 1 d . . .
O4 O 0.68526(18) 0.7797(3) 0.01949(12) 0.0795(18) Uani 1 1 d . . .
O5 O 0.6444(2) 0.8228(3) 0.05267(16) 0.092(2) Uani 1 1 d . . .
O6 O 0.6242(3) 0.7511(3) 0.04397(19) 0.119(3) Uani 1 1 d . . .
O7 O 0.6204(13) 0.4854(15) 0.0450(9) 0.241(16) Uiso 0.50 1 d P . .
O8 O 0.6275(5) 0.5491(5) 0.0630(4) 0.085(3) Uiso 0.50 1 d P . .
O9 O 0.5819(9) 0.5372(9) 0.0190(6) 0.162(8) Uiso 0.50 1 d P . .
O10 O 0.1884(10) 0.0528(10) -0.0083(7) 0.200(11) Uiso 0.50 1 d P . .
O11 O 0.2500 0.1452(5) 0.0000 0.135(4) Uiso 1 2 d S . .
O12 O 0.4064(5) 0.8612(5) 0.0400(3) 0.179(5) Uiso 1 1 d . . .
O13 O 0.5457(7) 0.6937(7) 0.0832(5) 0.117(6) Uiso 0.50 1 d P . .
O14 O 0.5348(9) 0.6689(9) 0.0771(6) 0.155(9) Uiso 0.50 1 d P . .
O15 O 0.5198(7) 0.5013(9) -0.0067(6) 0.156(8) Uiso 0.50 1 d P . .
O16 O 0.7620(5) 0.4880(5) 0.1250 0.092(6) Uiso 0.50 2 d SP . .
O17 O 0.7555(7) 0.4892(7) 0.1027(5) 0.131(6) Uiso 0.50 1 d P . .
O18 O 0.7469(15) 0.4937(15) 0.0714(11) 0.127(12) Uiso 0.25 1 d P . .
O19 O 0.7367(15) 0.5002(15) 0.0512(10) 0.270(19) Uiso 0.50 1 d P . .
O20 O 0.7046(12) 0.5368(12) -0.0018(8) 0.240(13) Uiso 0.50 1 d P . .
O21 O 0.8986(9) 0.1512(9) 0.1419(5) 0.161(8) Uiso 0.50 1 d P . .
O22 O 0.9422(5) 0.2950(5) 0.0909(3) 0.080(3) Uiso 0.50 1 d P . .
O23 O 0.9479(4) 0.3209(4) 0.0915(3) 0.060(2) Uiso 0.50 1 d P . .
N1 N 0.36728(18) 0.04804(17) 0.15885(12) 0.0426(10) Uani 1 1 d . . .
N2 N 0.3941(3) -0.00349(19) 0.20203(14) 0.0630(16) Uani 1 1 d . . .
N3 N 0.4060(3) 0.0757(2) 0.24204(14) 0.084(2) Uani 1 1 d . . .
H1 H 0.4106 0.1007 0.2550 0.101 Uiso 1 1 calc R . .
H2 H 0.4136 0.0469 0.2490 0.101 Uiso 1 1 calc R . .
N4 N 0.37442(18) 0.12150(17) 0.19818(11) 0.0414(10) Uani 1 1 d . . .
N5 N 0.37881(19) 0.16319(16) 0.21703(12) 0.0443(11) Uani 1 1 d . . .
N6 N 0.37369(15) 0.28457(15) 0.19088(10) 0.0345(8) Uani 1 1 d . . .
N7 N 0.37981(18) 0.41020(16) 0.17884(11) 0.0403(10) Uani 1 1 d . . .
N8 N 0.37939(17) 0.43560(16) 0.14877(11) 0.0406(10) Uani 1 1 d . . .
N9 N 0.3839(2) 0.50849(19) 0.17791(14) 0.0585(14) Uani 1 1 d . . .
H3 H 0.3835 0.4948 0.1976 0.070 Uiso 1 1 calc R . .
H4 H 0.3856 0.5399 0.1763 0.070 Uiso 1 1 calc R . .
N10 N 0.3844(2) 0.55481(19) 0.11800(15) 0.0543(13) Uani 1 1 d . . .
N11 N 0.37899(18) 0.47828(19) 0.09120(12) 0.0461(11) Uani 1 1 d . . .
N12 N 0.27718(17) 0.26323(18) 0.13626(11) 0.0424(10) Uani 1 1 d . . .
N13 N 0.21408(18) 0.2488(2) 0.09757(13) 0.0528(13) Uani 1 1 d . . .
N14 N 0.28068(17) 0.2430(2) 0.04772(12) 0.0552(14) Uani 1 1 d . . .
H5 H 0.3015 0.2413 0.0314 0.066 Uiso 1 1 calc R . .
H6 H 0.2499 0.2394 0.0437 0.066 Uiso 1 1 calc R . .
N15 N 0.33955(16) 0.25710(17) 0.08800(11) 0.0384(9) Uani 1 1 d . . .
N16 N 0.37393(15) 0.25419(18) 0.06296(11) 0.0390(9) Uani 1 1 d . . .
N17 N 0.5000 0.2500 0.07074(13) 0.0315(11) Uani 1 2 d S . .
N18 N 0.65112(19) 0.7840(2) 0.03855(12) 0.0531(13) Uani 1 1 d . . .
N19 N 0.6222(14) 0.5256(16) 0.0418(11) 0.200(15) Uiso 0.50 1 d P . .
C1 C 0.3651(2) 0.0107(2) 0.13814(16) 0.0519(14) Uani 1 1 d . . .
H7 H 0.3552 0.0159 0.1158 0.062 Uiso 1 1 calc R . .
C2 C 0.3768(3) -0.0353(2) 0.14807(18) 0.0579(16) Uani 1 1 d . . .
H8 H 0.3750 -0.0617 0.1332 0.070 Uiso 1 1 calc R . .
C3 C 0.3911(3) -0.0408(2) 0.18068(18) 0.067(2) Uani 1 1 d . . .
H9 H 0.3991 -0.0719 0.1884 0.081 Uiso 1 1 calc R . .
C4 C 0.3823(2) 0.0390(2) 0.19001(14) 0.0478(13) Uani 1 1 d . . .
C5 C 0.3875(3) 0.0816(2) 0.21203(14) 0.0495(14) Uani 1 1 d . . .
C6 C 0.37259(19) 0.20117(18) 0.19806(12) 0.0362(10) Uani 1 1 d . . .
C7 C 0.37586(19) 0.24938(19) 0.21360(12) 0.0366(10) Uani 1 1 d . . .
C8 C 0.3810(2) 0.2588(2) 0.24723(13) 0.0431(12) Uani 1 1 d . . .
H10 H 0.3817 0.2335 0.2631 0.052 Uiso 1 1 calc R . .
C9 C 0.3850(2) 0.3064(2) 0.25701(13) 0.0482(14) Uani 1 1 d . . .
H11 H 0.3888 0.3140 0.2799 0.058 Uiso 1 1 calc R . .
C10 C 0.3836(2) 0.3428(2) 0.23384(14) 0.0428(12) Uani 1 1 d . . .
H12 H 0.3868 0.3753 0.2404 0.051 Uiso 1 1 calc R . .
C11 C 0.37752(19) 0.33049(19) 0.20067(12) 0.0365(10) Uani 1 1 d . . .
C12 C 0.37652(17) 0.36470(18) 0.17228(12) 0.0327(9) Uani 1 1 d . . .
C13 C 0.3820(2) 0.4819(2) 0.15077(14) 0.0415(11) Uani 1 1 d . . .
C14 C 0.3819(2) 0.5072(2) 0.11778(15) 0.0443(12) Uani 1 1 d . . .
C15 C 0.3821(3) 0.5760(2) 0.08802(19) 0.0608(18) Uani 1 1 d . . .
H13 H 0.3830 0.6100 0.0868 0.073 Uiso 1 1 calc R . .
C16 C 0.3785(3) 0.5505(3) 0.05968(18) 0.0639(19) Uani 1 1 d . . .
H14 H 0.3772 0.5661 0.0387 0.077 Uiso 1 1 calc R . .
C17 C 0.3769(3) 0.5011(3) 0.06168(17) 0.0563(16) Uani 1 1 d . . .
H15 H 0.3742 0.4828 0.0418 0.068 Uiso 1 1 calc R . .
C18 C 0.2450(2) 0.2660(3) 0.16065(16) 0.0551(15) Uani 1 1 d . . .
H16 H 0.2557 0.2721 0.1827 0.066 Uiso 1 1 calc R . .
C19 C 0.1963(3) 0.2603(3) 0.15478(17) 0.0610(18) Uani 1 1 d . . .
H17 H 0.1737 0.2622 0.1724 0.073 Uiso 1 1 calc R . .
C20 C 0.1821(2) 0.2519(3) 0.12221(18) 0.0604(17) Uani 1 1 d . . .
H18 H 0.1490 0.2483 0.1174 0.073 Uiso 1 1 calc R . .
C21 C 0.25940(19) 0.2546(2) 0.10552(13) 0.0415(11) Uani 1 1 d . . .
C22 C 0.2956(2) 0.2512(2) 0.07856(13) 0.0423(11) Uani 1 1 d . . .
C23 C 0.41611(19) 0.25485(18) 0.07680(11) 0.0339(10) Uani 1 1 d . . .
C24 C 0.45842(17) 0.25248(19) 0.05427(12) 0.0351(10) Uani 1 1 d . . .
C25 C 0.45652(19) 0.2525(2) 0.01975(12) 0.0402(11) Uani 1 1 d . . .
H19 H 0.4268 0.2542 0.0083 0.048 Uiso 1 1 calc R . .
C26 C 0.5000 0.2500 0.00250(19) 0.0433(16) Uani 1 2 d S . .
H20 H 0.5000 0.2500 -0.0211 0.052 Uiso 1 2 calc SR . .
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'
Mn Mn 0.3368 0.7283 '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'
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
N8 Mn1 N4 166.37(18) 20_656 . ?
N8 Mn1 O2 72.27(16) 20_656 20_656 ?
N4 Mn1 O2 121.08(17) . 20_656 ?
N8 Mn1 O1 110.61(16) 20_656 . ?
N4 Mn1 O1 71.27(16) . . ?
O2 Mn1 O1 101.21(14) 20_656 . ?
N8 Mn1 N1 107.66(18) 20_656 . ?
N4 Mn1 N1 71.82(17) . . ?
O2 Mn1 N1 89.22(16) 20_656 . ?
O1 Mn1 N1 141.71(16) . . ?
N8 Mn1 N11 71.63(18) 20_656 20_656 ?
N4 Mn1 N11 94.88(19) . 20_656 ?
O2 Mn1 N11 143.82(16) 20_656 20_656 ?
O1 Mn1 N11 93.63(16) . 20_656 ?
N1 Mn1 N11 99.29(18) . 20_656 ?
N15 Mn2 O3 72.11(15) . . ?
N15 Mn2 N6 170.75(17) . . ?
O3 Mn2 N6 116.40(14) . . ?
N15 Mn2 O2 104.57(16) . . ?
O3 Mn2 O2 94.12(14) . . ?
N6 Mn2 O2 72.14(15) . . ?
N15 Mn2 O1 111.71(16) . . ?
O3 Mn2 O1 96.83(14) . . ?
N6 Mn2 O1 71.99(15) . . ?
O2 Mn2 O1 143.72(14) . . ?
N15 Mn2 N12 70.47(16) . . ?
O3 Mn2 N12 142.02(15) . . ?
N6 Mn2 N12 101.39(16) . . ?
O2 Mn2 N12 101.20(16) . . ?
O1 Mn2 N12 91.03(16) . . ?
N17 Mn3 N17 180.0 . 26_565 ?
N17 Mn3 O3 107.37(9) . 26_565 ?
N17 Mn3 O3 72.63(9) 26_565 26_565 ?
N17 Mn3 O3 72.63(9) . 11_554 ?
N17 Mn3 O3 107.37(9) 26_565 11_554 ?
O3 Mn3 O3 95.11(5) 26_565 11_554 ?
N17 Mn3 O3 72.63(9) . . ?
N17 Mn3 O3 107.37(9) 26_565 . ?
O3 Mn3 O3 95.12(5) 26_565 . ?
O3 Mn3 O3 145.26(17) 11_554 . ?
N17 Mn3 O3 107.37(9) . 20_656 ?
N17 Mn3 O3 72.63(9) 26_565 20_656 ?
O3 Mn3 O3 145.26(17) 26_565 20_656 ?
O3 Mn3 O3 95.11(5) 11_554 20_656 ?
O3 Mn3 O3 95.11(5) . 20_656 ?
C6 O1 Mn1 114.2(3) . . ?
C6 O1 Mn2 118.0(3) . . ?
Mn1 O1 Mn2 127.64(17) . . ?
C12 O2 Mn1 113.3(3) . 26_565 ?
C12 O2 Mn2 119.0(3) . . ?
Mn1 O2 Mn2 127.61(17) 26_565 . ?
C23 O3 Mn2 113.1(3) . . ?
C23 O3 Mn3 118.2(3) . . ?
Mn2 O3 Mn3 128.65(15) . . ?
O17 O16 O17 161(4) 22_776 . ?
O16 O17 O18 176(3) . . ?
O16 O17 O17 10(2) . 22_776 ?
O18 O17 O17 168(2) . 22_776 ?
O19 O18 O17 169(7) . . ?
C1 N1 C4 116.6(5) . . ?
C1 N1 Mn1 127.9(4) . . ?
C4 N1 Mn1 115.4(4) . . ?
C4 N2 C3 116.3(6) . . ?
C5 N4 N5 117.3(5) . . ?
C5 N4 Mn1 123.2(4) . . ?
N5 N4 Mn1 119.3(3) . . ?
C6 N5 N4 110.2(4) . . ?
C7 N6 C11 119.6(4) . . ?
C7 N6 Mn2 120.5(3) . . ?
C11 N6 Mn2 119.9(3) . . ?
C12 N7 N8 108.6(4) . . ?
C13 N8 N7 116.8(5) . . ?
C13 N8 Mn1 123.7(4) . 26_565 ?
N7 N8 Mn1 119.6(3) . 26_565 ?
C14 N10 C15 115.5(6) . . ?
C14 N11 C17 114.8(5) . . ?
C14 N11 Mn1 115.4(4) . 26_565 ?
C17 N11 Mn1 129.8(5) . 26_565 ?
C18 N12 C21 115.8(5) . . ?
C18 N12 Mn2 129.9(4) . . ?
C21 N12 Mn2 114.2(3) . . ?
C21 N13 C20 117.1(6) . . ?
C22 N15 N16 115.7(4) . . ?
C22 N15 Mn2 124.9(4) . . ?
N16 N15 Mn2 119.4(3) . . ?
C23 N16 N15 108.3(4) . . ?
C24 N17 C24 120.7(6) . 11_554 ?
C24 N17 Mn3 119.7(3) . . ?
C24 N17 Mn3 119.7(3) 11_554 . ?
O6 N18 O4 121.4(8) . . ?
O6 N18 O5 119.3(8) . . ?
O4 N18 O5 119.3(7) . . ?
O8 N19 O7 121(5) . . ?
O8 N19 O9 117(4) . . ?
O7 N19 O9 105(4) . . ?
N1 C1 C2 122.3(6) . . ?
C3 C2 C1 116.4(6) . . ?
N2 C3 C2 122.5(6) . . ?
N2 C4 N1 125.9(5) . . ?
N2 C4 C5 118.4(5) . . ?
N1 C4 C5 115.7(5) . . ?
N4 C5 N3 127.5(6) . . ?
N4 C5 C4 113.8(5) . . ?
N3 C5 C4 118.7(5) . . ?
O1 C6 N5 123.9(5) . . ?
O1 C6 C7 117.5(4) . . ?
N5 C6 C7 118.5(5) . . ?
N6 C7 C8 122.1(5) . . ?
N6 C7 C6 111.9(4) . . ?
C8 C7 C6 126.0(5) . . ?
C7 C8 C9 117.7(5) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C11 118.1(5) . . ?
N6 C11 C10 121.8(5) . . ?
N6 C11 C12 112.7(4) . . ?
C10 C11 C12 125.5(5) . . ?
N7 C12 O2 126.1(5) . . ?
N7 C12 C11 118.0(4) . . ?
O2 C12 C11 115.8(4) . . ?
N8 C13 N9 127.8(5) . . ?
N8 C13 C14 114.5(5) . . ?
N9 C13 C14 117.7(5) . . ?
N10 C14 N11 127.6(6) . . ?
N10 C14 C13 117.6(6) . . ?
N11 C14 C13 114.8(5) . . ?
N10 C15 C16 121.9(6) . . ?
C15 C16 C17 118.8(6) . . ?
N11 C17 C16 121.4(7) . . ?
N12 C18 C19 121.8(6) . . ?
C18 C19 C20 117.4(6) . . ?
N13 C20 C19 121.2(6) . . ?
N13 C21 N12 126.6(5) . . ?
N13 C21 C22 118.0(5) . . ?
N12 C21 C22 115.3(5) . . ?
N15 C22 N14 126.4(5) . . ?
N15 C22 C21 115.0(5) . . ?
N14 C22 C21 118.6(5) . . ?
N16 C23 O3 126.4(5) . . ?
N16 C23 C24 117.2(4) . . ?
O3 C23 C24 116.4(4) . . ?
N17 C24 C25 121.9(5) . . ?
N17 C24 C23 112.9(4) . . ?
C25 C24 C23 125.2(5) . . ?
C24 C25 C26 117.5(5) . . ?
C25 C26 C25 120.6(7) . 11_554 ?
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 N8 2.135(5) 20_656 ?
Mn1 N4 2.145(5) . ?
Mn1 O2 2.162(4) 20_656 ?
Mn1 O1 2.200(4) . ?
Mn1 N1 2.280(5) . ?
Mn1 N11 2.309(5) 20_656 ?
Mn2 N15 2.145(4) . ?
Mn2 O3 2.155(4) . ?
Mn2 N6 2.183(4) . ?
Mn2 O2 2.197(4) . ?
Mn2 O1 2.222(4) . ?
Mn2 N12 2.373(5) . ?
Mn3 N17 2.182(5) . ?
Mn3 N17 2.182(5) 26_565 ?
Mn3 O3 2.199(3) 26_565 ?
Mn3 O3 2.199(3) 11_554 ?
Mn3 O3 2.199(3) . ?
Mn3 O3 2.199(3) 20_656 ?
O1 C6 1.292(6) . ?
O2 C12 1.309(6) . ?
O2 Mn1 2.162(4) 26_565 ?
O3 C23 1.308(5) . ?
O4 N18 1.229(7) . ?
O5 N18 1.239(8) . ?
O6 N18 1.205(9) . ?
O7 N19 1.13(5) . ?
O8 N19 1.09(4) . ?
O9 N19 1.49(4) . ?
O13 O14 0.79(3) . ?
O15 O15 1.23(4) 17_665 ?
O16 O17 0.92(2) 22_776 ?
O16 O17 0.92(2) . ?
O17 O18 1.29(4) . ?
O17 O17 1.81(4) 22_776 ?
O18 O19 0.88(5) . ?
O21 O21 1.36(4) 32_645 ?
O22 O23 0.742(14) . ?
N1 C1 1.336(8) . ?
N1 C4 1.346(7) . ?
N2 C4 1.323(8) . ?
N2 C3 1.352(9) . ?
N3 C5 1.323(8) . ?
N4 C5 1.297(7) . ?
N4 N5 1.395(6) . ?
N5 C6 1.318(7) . ?
N6 C7 1.343(7) . ?
N6 C11 1.346(7) . ?
N7 C12 1.301(7) . ?
N7 N8 1.402(6) . ?
N8 C13 1.298(7) . ?
N8 Mn1 2.135(5) 26_565 ?
N9 C13 1.321(8) . ?
N10 C14 1.330(8) . ?
N10 C15 1.344(9) . ?
N11 C14 1.343(8) . ?
N11 C17 1.348(8) . ?
N11 Mn1 2.309(5) 26_565 ?
N12 C18 1.332(7) . ?
N12 C21 1.354(7) . ?
N13 C21 1.315(7) . ?
N13 C20 1.337(8) . ?
N14 C22 1.328(7) . ?
N15 C22 1.294(7) . ?
N15 N16 1.394(6) . ?
N16 C23 1.303(6) . ?
N17 C24 1.338(5) . ?
N17 C24 1.339(5) 11_554 ?
C1 C2 1.384(10) . ?
C2 C3 1.379(10) . ?
C4 C5 1.491(8) . ?
C6 C7 1.487(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.393(8) . ?
C9 C10 1.378(8) . ?
C10 C11 1.388(7) . ?
C11 C12 1.489(7) . ?
C13 C14 1.503(8) . ?
C15 C16 1.348(11) . ?
C16 C17 1.382(10) . ?
C18 C19 1.389(10) . ?
C19 C20 1.390(10) . ?
C21 C22 1.486(7) . ?
C23 C24 1.491(7) . ?
C24 C25 1.389(7) . ?
C25 C26 1.400(6) . ?
C26 C25 1.400(6) 11_554 ?
