#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:07 +0100 (mar 22 de mar de 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300916.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_4300916
loop_
_publ_author_name
'Dohyun Moon'
'Myoung Soo Lah'
_publ_contact_author
; 

     Myoung Soo Lah

     Department of Chemistry

     College of Science and Technology, Hanyang University

     1271 Sa-1-dong, Ansan, Kyunggi-do 426-791, Korea

;
_publ_contact_author_email       mslah@hanyang.ac.kr
_publ_contact_author_fax         '82 (31) 407 3863'
_publ_contact_author_phone       '82 (31) 400 5496'
_publ_section_title
;

Size and Shape Selectivity of Host Networks Built Based on Tunable

Secondary Building Units

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1934
_journal_page_last               1940
_journal_paper_doi               10.1021/ic0486872
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H40 Mn3 N9 O10'
_chemical_formula_weight         995.65
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            16
_cell_length_a                   39.852(4)
_cell_length_b                   39.852(4)
_cell_length_c                   17.749(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.02
_cell_volume                     28189(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1275
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87546
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         17189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          1.310
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                6578
_reflns_number_total             17189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486872si20040917_062524_03.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        28188(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4300916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-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
Mn1A Mn 1.077079(11) 0.043359(11) 0.16736(3) 0.06065(15) Uani 1 1 d . . .
O1A O 1.09929(5) 0.01382(6) 0.23098(15) 0.0781(7) Uani 1 1 d . . .
O2A O 1.00037(5) 0.02194(6) 0.31686(11) 0.0699(6) Uani 1 1 d . . .
O3A O 1.04745(5) 0.07064(4) 0.10825(11) 0.0619(6) Uani 1 1 d . . .
O4A O 1.08857(7) 0.08743(8) 0.2393(2) 0.1204(12) Uani 1 1 d . . .
N1A N 1.03576(5) 0.03628(6) 0.22209(14) 0.0519(6) Uani 1 1 d . . .
N2A N 1.00755(5) 0.05250(6) 0.19026(13) 0.0511(6) Uani 1 1 d . . .
N3A N 1.10579(14) 0.14123(16) 0.2784(3) 0.1504(19) Uani 1 1 d D . .
C1A C 1.08827(10) -0.00154(10) 0.2913(3) 0.0892(12) Uani 1 1 d . . .
C2A C 1.11153(12) -0.02251(12) 0.3328(3) 0.1209(16) Uani 1 1 d . . .
H2A H 1.1333 -0.0257 0.3124 0.145 Uiso 1 1 calc R . .
C3A C 1.10414(15) -0.03744(16) 0.3973(4) 0.155(2) Uani 1 1 d . . .
H3A H 1.1197 -0.0520 0.4214 0.186 Uiso 1 1 calc R . .
C4A C 1.07286(16) -0.03110(16) 0.4287(3) 0.155(2) Uani 1 1 d . . .
H4A H 1.0678 -0.0393 0.4776 0.186 Uiso 1 1 calc R . .
C5A C 1.04946(11) -0.01325(13) 0.3902(3) 0.1213(17) Uani 1 1 d . . .
H5A H 1.0274 -0.0118 0.4100 0.146 Uiso 1 1 calc R . .
C6A C 1.05657(9) 0.00272(9) 0.3240(2) 0.0763(10) Uani 1 1 d . . .
C7A C 1.02987(8) 0.02138(8) 0.28650(19) 0.0590(8) Uani 1 1 d . . .
C8A C 1.01627(8) 0.06966(7) 0.13159(19) 0.0525(8) Uani 1 1 d . . .
C9A C 0.99039(8) 0.08932(7) 0.08809(18) 0.0695(9) Uani 1 1 d . . .
H9A1 H 0.9920 0.0836 0.0345 0.104 Uiso 1 1 calc R . .
H9A2 H 0.9945 0.1134 0.0948 0.104 Uiso 1 1 calc R . .
H9A3 H 0.9679 0.0837 0.1068 0.104 Uiso 1 1 calc R . .
C10A C 1.0939(5) 0.1155(5) 0.2243(12) 0.532(13) Uani 1 1 d . . .
H10A H 1.0903 0.1224 0.1736 0.638 Uiso 1 1 calc R . .
C11A C 1.1154(3) 0.1327(2) 0.3601(5) 0.310(6) Uani 1 1 d D . .
H11A H 1.1390 0.1257 0.3619 0.464 Uiso 1 1 calc R . .
H11B H 1.1012 0.1143 0.3784 0.464 Uiso 1 1 calc R . .
H11C H 1.1122 0.1525 0.3920 0.464 Uiso 1 1 calc R . .
C12A C 1.1177(2) 0.17065(18) 0.2492(4) 0.213(4) Uani 1 1 d . . .
H12A H 1.1412 0.1678 0.2347 0.320 Uiso 1 1 calc R . .
H12B H 1.1159 0.1884 0.2872 0.320 Uiso 1 1 calc R . .
H12C H 1.1045 0.1768 0.2047 0.320 Uiso 1 1 calc R . .
Mn1B Mn 0.961562(11) 0.034763(12) 0.25363(3) 0.05791(14) Uani 1 1 d . . .
O1B O 0.95323(5) 0.07658(6) 0.29547(12) 0.0712(6) Uani 1 1 d . . .
O2B O 0.88524(5) 0.06626(4) 0.11196(11) 0.0535(5) Uani 1 1 d . . .
O3B O 0.96426(5) -0.00766(5) 0.20187(11) 0.0596(5) Uani 1 1 d . . .
N1B N 0.92474(6) 0.03981(6) 0.18378(13) 0.0521(6) Uani 1 1 d . . .
N2B N 0.91988(6) 0.01269(6) 0.13596(15) 0.0664(7) Uani 1 1 d . . .
N3B N 0.93028(7) 0.00879(8) 0.34372(17) 0.0815(9) Uani 1 1 d . . .
C1B C 0.92960(9) 0.09945(9) 0.2785(2) 0.0757(10) Uani 1 1 d . . .
C2B C 0.92744(10) 0.12809(11) 0.3236(2) 0.0976(13) Uani 1 1 d . . .
H2B H 0.9426 0.1308 0.3644 0.117 Uiso 1 1 calc R . .
C3B C 0.90390(13) 0.15240(11) 0.3103(3) 0.1146(15) Uani 1 1 d . . .
H3B H 0.9036 0.1719 0.3410 0.137 Uiso 1 1 calc R . .
C4B C 0.88061(10) 0.14926(9) 0.2533(2) 0.0974(13) Uani 1 1 d . . .
H4B H 0.8638 0.1658 0.2453 0.117 Uiso 1 1 calc R . .
C5B C 0.88286(9) 0.12055(8) 0.2077(2) 0.0735(10) Uani 1 1 d . . .
H5B H 0.8673 0.1180 0.1676 0.088 Uiso 1 1 calc R . .
C6B C 0.90633(7) 0.09625(7) 0.21822(18) 0.0559(8) Uani 1 1 d . . .
C7B C 0.90549(7) 0.06642(8) 0.16763(18) 0.0541(8) Uani 1 1 d . . .
C8B C 0.94073(8) -0.01124(8) 0.15187(19) 0.0678(9) Uani 1 1 d . . .
C9B C 0.93864(10) -0.04424(8) 0.1096(2) 0.0998(13) Uani 1 1 d . . .
H9B1 H 0.9461 -0.0625 0.1426 0.150 Uiso 1 1 calc R . .
H9B2 H 0.9531 -0.0433 0.0650 0.150 Uiso 1 1 calc R . .
H9B3 H 0.9154 -0.0482 0.0940 0.150 Uiso 1 1 calc R . .
C10B C 0.94100(10) -0.02020(13) 0.3704(3) 0.1218(17) Uani 1 1 d . . .
H10B H 0.9621 -0.0287 0.3543 0.146 Uiso 1 1 calc R . .
C11B C 0.92091(14) -0.03947(17) 0.4244(3) 0.192(3) Uani 1 1 d . . .
H11D H 0.9297 -0.0592 0.4470 0.230 Uiso 1 1 calc R . .
C12B C 0.88997(14) -0.02874(17) 0.4416(3) 0.156(2) Uani 1 1 d . . .
C13B C 0.87942(10) -0.00126(15) 0.4099(3) 0.1304(19) Uani 1 1 d . . .
H13B H 0.8572 0.0061 0.4202 0.157 Uiso 1 1 calc R . .
C14B C 0.89950(9) 0.01820(11) 0.3609(2) 0.0953(13) Uani 1 1 d . . .
H14B H 0.8907 0.0383 0.3400 0.114 Uiso 1 1 calc R . .
C15B C 0.8673(2) -0.0523(4) 0.4878(5) 0.369(8) Uani 1 1 d . . .
H15A H 0.8438 -0.0488 0.4717 0.443 Uiso 1 1 calc R . .
H15B H 0.8733 -0.0758 0.4755 0.443 Uiso 1 1 calc R . .
Mn1C Mn 0.886802(10) 0.028296(10) 0.03967(3) 0.04918(13) Uani 1 1 d . . .
O1C O 0.84889(4) 0.00753(5) 0.07567(11) 0.0576(5) Uani 1 1 d . . .
O2C O 0.88227(4) -0.05260(5) -0.10765(12) 0.0638(6) Uani 1 1 d . . .
O3C O 0.92781(5) 0.04325(5) -0.00546(13) 0.0775(7) Uani 1 1 d . . .
N1C N 0.89344(5) -0.00757(5) -0.03408(13) 0.0486(6) Uani 1 1 d . . .
N2C N 0.92335(6) -0.00474(6) -0.07542(14) 0.0608(7) Uani 1 1 d . . .
N3C N 0.85721(8) 0.05868(7) -0.04469(17) 0.0847(9) Uani 1 1 d . . .
C1C C 0.83077(7) -0.01763(7) 0.04565(17) 0.0516(7) Uani 1 1 d . . .
C2C C 0.80007(8) -0.02458(8) 0.07779(18) 0.0649(9) Uani 1 1 d . . .
H2C H 0.7930 -0.0118 0.1201 0.078 Uiso 1 1 calc R . .
C3C C 0.77974(8) -0.04894(9) 0.05111(19) 0.0720(10) Uani 1 1 d . . .
H3C H 0.7586 -0.0528 0.0743 0.086 Uiso 1 1 calc R . .
C4C C 0.78949(7) -0.06861(8) -0.01046(17) 0.0560(8) Uani 1 1 d . . .
H4C H 0.7752 -0.0858 -0.0292 0.067 Uiso 1 1 calc R . .
C5C C 0.82001(6) -0.06263(7) -0.04300(17) 0.0498(7) Uani 1 1 d . . .
H5C H 0.8270 -0.0759 -0.0846 0.060 Uiso 1 1 calc R . .
C6C C 0.84133(6) -0.03709(6) -0.01598(15) 0.0424(7) Uani 1 1 d . . .
C7C C 0.87358(7) -0.03241(7) -0.05398(17) 0.0481(7) Uani 1 1 d . . .
C8C C 0.93885(8) 0.02198(9) -0.0562(2) 0.0823(11) Uani 1 1 d . . .
C9C C 0.97391(10) 0.03077(11) -0.0878(3) 0.1304(19) Uani 1 1 d . . .
H9C1 H 0.9802 0.0143 -0.1262 0.196 Uiso 1 1 calc R . .
H9C2 H 0.9904 0.0304 -0.0469 0.196 Uiso 1 1 calc R . .
H9C3 H 0.9733 0.0532 -0.1105 0.196 Uiso 1 1 calc R . .
C10C C 0.83015(10) 0.07672(9) -0.02447(19) 0.0818(11) Uani 1 1 d . . .
H10C H 0.8239 0.0768 0.0272 0.098 Uiso 1 1 calc R . .
C11C C 0.81138(14) 0.09471(12) -0.0729(2) 0.146(2) Uani 1 1 d . . .
H11E H 0.7909 0.1049 -0.0577 0.176 Uiso 1 1 calc R . .
C12C C 0.82320(19) 0.09756(16) -0.1446(3) 0.201(4) Uani 1 1 d . . .
C13C C 0.85288(17) 0.08127(15) -0.1669(3) 0.181(3) Uani 1 1 d . . .
H13C H 0.8635 0.0857 -0.2137 0.217 Uiso 1 1 calc R . .
C14C C 0.86527(15) 0.05871(14) -0.1165(3) 0.179(3) Uani 1 1 d . . .
H14C H 0.8805 0.0421 -0.1342 0.215 Uiso 1 1 calc R . .
C15C C 0.7992(3) 0.1186(3) -0.2031(3) 0.405(10) Uani 1 1 d . . .
H15C H 0.7758 0.1119 -0.1923 0.486 Uiso 1 1 calc R . .
H15D H 0.8012 0.1425 -0.1891 0.486 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Mn1A O3A 170.47(9) . . ?
O1A Mn1A N1A 90.45(11) . . ?
O3A Mn1A N1A 80.39(9) . . ?
O1A Mn1A O2C 93.09(10) . 9_755 ?
O3A Mn1A O2C 96.09(9) . 9_755 ?
N1A Mn1A O2C 176.46(10) . 9_755 ?
O1A Mn1A O4A 93.07(12) . . ?
O3A Mn1A O4A 89.61(11) . . ?
N1A Mn1A O4A 90.12(10) . . ?
O2C Mn1A O4A 89.54(10) 9_755 . ?
O1A Mn1A N2C 90.63(10) . 9_755 ?
O3A Mn1A N2C 89.22(9) . 9_755 ?
N1A Mn1A N2C 105.01(9) . 9_755 ?
O2C Mn1A N2C 75.13(8) 9_755 9_755 ?
O4A Mn1A N2C 164.41(10) . 9_755 ?
C1A O1A Mn1A 129.4(2) . . ?
C7A O2A Mn1B 118.61(19) . . ?
C8A O3A Mn1A 113.21(19) . . ?
C10A O4A Mn1A 131.5(13) . . ?
C7A N1A N2A 114.4(2) . . ?
C7A N1A Mn1A 131.1(2) . . ?
N2A N1A Mn1A 114.19(18) . . ?
C8A N2A N1A 110.5(2) . . ?
C8A N2A Mn1B 141.5(2) . . ?
N1A N2A Mn1B 107.61(17) . . ?
C12A N3A C10A 117.2(9) . . ?
C12A N3A C11A 117.5(6) . . ?
C10A N3A C11A 122.5(10) . . ?
O1A C1A C6A 125.8(4) . . ?
O1A C1A C2A 118.1(4) . . ?
C6A C1A C2A 115.9(4) . . ?
C3A C2A C1A 123.8(5) . . ?
C2A C3A C4A 117.7(6) . . ?
C5A C4A C3A 120.8(5) . . ?
C4A C5A C6A 122.3(5) . . ?
C5A C6A C1A 119.2(4) . . ?
C5A C6A C7A 118.6(4) . . ?
C1A C6A C7A 122.1(3) . . ?
O2A C7A N1A 121.2(3) . . ?
O2A C7A C6A 118.8(3) . . ?
N1A C7A C6A 119.9(3) . . ?
N2A C8A O3A 121.7(3) . . ?
N2A C8A C9A 120.2(3) . . ?
O3A C8A C9A 118.1(3) . . ?
O4A C10A N3A 124.8(18) . . ?
O1B Mn1B O3B 171.60(9) . . ?
O1B Mn1B N1B 91.56(10) . . ?
O3B Mn1B N1B 80.09(9) . . ?
O1B Mn1B O2A 98.33(9) . . ?
O3B Mn1B O2A 90.01(9) . . ?
N1B Mn1B O2A 170.10(10) . . ?
O1B Mn1B N2A 93.64(9) . . ?
O3B Mn1B N2A 89.53(8) . . ?
N1B Mn1B N2A 105.29(9) . . ?
O2A Mn1B N2A 74.31(9) . . ?
O1B Mn1B N3B 91.67(11) . . ?
O3B Mn1B N3B 88.08(10) . . ?
N1B Mn1B N3B 94.71(10) . . ?
O2A Mn1B N3B 84.97(10) . . ?
N2A Mn1B N3B 159.13(10) . . ?
C1B O1B Mn1B 130.1(2) . . ?
C7B O2B Mn1C 118.98(18) . . ?
C8B O3B Mn1B 112.45(19) . . ?
C7B N1B N2B 113.9(2) . . ?
C7B N1B Mn1B 130.9(2) . . ?
N2B N1B Mn1B 114.66(18) . . ?
C8B N2B N1B 110.5(2) . . ?
C8B N2B Mn1C 138.2(2) . . ?
N1B N2B Mn1C 109.35(18) . . ?
C14B N3B C10B 117.9(3) . . ?
C14B N3B Mn1B 122.8(3) . . ?
C10B N3B Mn1B 118.2(3) . . ?
O1B C1B C2B 117.9(3) . . ?
O1B C1B C6B 124.4(3) . . ?
C2B C1B C6B 117.7(4) . . ?
C3B C2B C1B 121.4(4) . . ?
C2B C3B C4B 121.6(4) . . ?
C3B C4B C5B 117.0(4) . . ?
C6B C5B C4B 123.0(3) . . ?
C5B C6B C1B 119.2(3) . . ?
C5B C6B C7B 118.0(3) . . ?
C1B C6B C7B 122.7(3) . . ?
O2B C7B N1B 121.6(3) . . ?
O2B C7B C6B 119.0(3) . . ?
N1B C7B C6B 119.3(3) . . ?
N2B C8B O3B 122.1(3) . . ?
N2B C8B C9B 119.7(3) . . ?
O3B C8B C9B 118.2(3) . . ?
N3B C10B C11B 121.1(4) . . ?
C12B C11B C10B 118.9(5) . . ?
C13B C12B C11B 117.9(5) . . ?
C13B C12B C15B 123.6(6) . . ?
C11B C12B C15B 117.8(7) . . ?
C12B C13B C14B 123.0(4) . . ?
N3B C14B C13B 120.8(4) . . ?
C15C C15B C12B 115.4(11) 4 . ?
O1C Mn1C O3C 170.87(9) . . ?
O1C Mn1C N1C 90.84(9) . . ?
O3C Mn1C N1C 80.33(9) . . ?
O1C Mn1C O2B 95.32(8) . . ?
O3C Mn1C O2B 93.44(8) . . ?
N1C Mn1C O2B 173.64(9) . . ?
O1C Mn1C N2B 95.35(9) . . ?
O3C Mn1C N2B 84.47(10) . . ?
N1C Mn1C N2B 103.15(9) . . ?
O2B Mn1C N2B 74.79(9) . . ?
O1C Mn1C N3C 92.45(11) . . ?
O3C Mn1C N3C 90.08(11) . . ?
N1C Mn1C N3C 91.06(10) . . ?
O2B Mn1C N3C 90.20(9) . . ?
N2B Mn1C N3C 163.64(10) . . ?
C1C O1C Mn1C 129.73(18) . . ?
C7C O2C Mn1A 119.97(17) . 9_755 ?
C8C O3C Mn1C 111.84(18) . . ?
C7C N1C N2C 115.5(2) . . ?
C7C N1C Mn1C 130.4(2) . . ?
N2C N1C Mn1C 113.93(16) . . ?
C8C N2C N1C 109.8(2) . . ?
C8C N2C Mn1A 140.4(2) . 9_755 ?
N1C N2C Mn1A 108.57(15) . 9_755 ?
C14C N3C C10C 117.0(3) . . ?
C14C N3C Mn1C 121.1(3) . . ?
C10C N3C Mn1C 121.9(2) . . ?
O1C C1C C2C 117.5(3) . . ?
O1C C1C C6C 124.0(3) . . ?
C2C C1C C6C 118.5(3) . . ?
C3C C2C C1C 122.2(3) . . ?
C2C C3C C4C 120.6(3) . . ?
C5C C4C C3C 118.6(3) . . ?
C4C C5C C6C 121.2(3) . . ?
C1C C6C C5C 118.9(2) . . ?
C1C C6C C7C 123.5(2) . . ?
C5C C6C C7C 117.7(2) . . ?
O2C C7C N1C 120.3(3) . . ?
O2C C7C C6C 119.7(2) . . ?
N1C C7C C6C 120.0(3) . . ?
N2C C8C O3C 124.0(3) . . ?
N2C C8C C9C 121.9(3) . . ?
O3C C8C C9C 113.9(3) . . ?
N3C C10C C11C 124.1(3) . . ?
C10C C11C C12C 116.7(4) . . ?
C11C C12C C13C 121.0(4) . . ?
C11C C12C C15C 115.7(5) . . ?
C13C C12C C15C 123.2(5) . . ?
C14C C13C C12C 115.2(5) . . ?
N3C C14C C13C 123.3(4) . . ?
C15B C15C C12C 122.4(9) 3_544 . ?
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
Mn1A O1A 1.856(3) . ?
Mn1A O3A 1.918(2) . ?
Mn1A N1A 1.932(2) . ?
Mn1A O2C 1.9706(19) 9_755 ?
Mn1A O4A 2.220(3) . ?
Mn1A N2C 2.243(2) 9_755 ?
O1A C1A 1.308(5) . ?
O2A C7A 1.294(3) . ?
O2A Mn1B 1.978(2) . ?
O3A C8A 1.310(3) . ?
O4A C10A 1.17(2) . ?
N1A C7A 1.309(4) . ?
N1A N2A 1.415(3) . ?
N2A C8A 1.293(3) . ?
N2A Mn1B 2.263(2) . ?
N3A C12A 1.367(7) . ?
N3A C10A 1.48(2) . ?
N3A C11A 1.537(9) . ?
C1A C6A 1.401(5) . ?
C1A C2A 1.449(5) . ?
C2A C3A 1.325(6) . ?
C3A C4A 1.388(7) . ?
C4A C5A 1.357(6) . ?
C5A C6A 1.367(5) . ?
C6A C7A 1.459(4) . ?
C8A C9A 1.508(4) . ?
Mn1B O1B 1.854(2) . ?
Mn1B O3B 1.927(2) . ?
Mn1B N1B 1.932(2) . ?
Mn1B N3B 2.276(3) . ?
O1B C1B 1.345(4) . ?
O2B C7B 1.276(3) . ?
O2B Mn1C 1.9848(18) . ?
O3B C8B 1.299(3) . ?
N1B C7B 1.340(4) . ?
N1B N2B 1.388(3) . ?
N2B C8B 1.296(4) . ?
N2B Mn1C 2.246(3) . ?
N3B C14B 1.318(4) . ?
N3B C10B 1.319(5) . ?
C1B C2B 1.397(4) . ?
C1B C6B 1.422(4) . ?
C2B C3B 1.369(5) . ?
C3B C4B 1.378(5) . ?
C4B C5B 1.404(4) . ?
C5B C6B 1.359(4) . ?
C6B C7B 1.490(4) . ?
C8B C9B 1.516(4) . ?
C10B C11B 1.467(6) . ?
C11B C12B 1.340(7) . ?
C12B C13B 1.301(6) . ?
C12B C15B 1.540(9) . ?
C13B C14B 1.414(5) . ?
C15B C15C 1.057(9) 4 ?
Mn1C O1C 1.8372(18) . ?
Mn1C O3C 1.915(2) . ?
Mn1C N1C 1.956(2) . ?
Mn1C N3C 2.258(3) . ?
O1C C1C 1.346(3) . ?
O2C C7C 1.294(3) . ?
O2C Mn1A 1.9706(19) 9_755 ?
O3C C8C 1.313(3) . ?
N1C C7C 1.316(3) . ?
N1C N2C 1.404(3) . ?
N2C C8C 1.277(4) . ?
N2C Mn1A 2.243(2) 9_755 ?
N3C C14C 1.315(4) . ?
N3C C10C 1.345(4) . ?
C1C C2C 1.378(4) . ?
C1C C6C 1.405(4) . ?
C2C C3C 1.350(4) . ?
C3C C4C 1.400(4) . ?
C4C C5C 1.367(4) . ?
C5C C6C 1.410(3) . ?
C6C C7C 1.463(4) . ?
C8C C9C 1.546(4) . ?
C10C C11C 1.346(5) . ?
C11C C12C 1.363(6) . ?
C12C C13C 1.406(7) . ?
C12C C15C 1.640(7) . ?
C13C C14C 1.360(6) . ?
C15C C15B 1.057(9) 3_544 ?
