#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300924.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_4300924
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            'C51 H53 Mn3 N9 O12'
_chemical_formula_weight         1148.84
_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                   40.4245(15)
_cell_length_b                   40.4245(15)
_cell_length_c                   17.8143(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.42
_cell_volume                     29111(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            296891
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         18067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1696P)²+59.6555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                13389
_reflns_number_total             18067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486872si20040917_062524_11.cif
_cod_data_source_block           complex19
_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_sg_symbol_H-M      'I 41/a'
_cod_database_code               4300924
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 -0.073984(12) 0.543338(13) 0.82625(3) 0.03597(16) Uani 1 1 d . . .
O1A O -0.09527(7) 0.51625(8) 0.75629(19) 0.0516(7) Uani 1 1 d . A .
O2A O 0.00485(7) 0.52137(8) 0.68616(15) 0.0500(7) Uani 1 1 d . A .
O3A O -0.04523(6) 0.56953(6) 0.89000(14) 0.0375(5) Uani 1 1 d . . .
O4A O -0.08516(8) 0.59036(9) 0.7632(2) 0.0616(9) Uani 1 1 d . . .
N1A N -0.03207(7) 0.53595(8) 0.77644(18) 0.0371(6) Uani 1 1 d . A .
N2A N -0.00459(7) 0.55160(8) 0.81097(17) 0.0358(6) Uani 1 1 d . A .
N3A N -0.09018(19) 0.64599(18) 0.7601(7) 0.157(4) Uani 1 1 d . . .
C1A C -0.08366(11) 0.50204(13) 0.6968(3) 0.0618(13) Uani 1 1 d . . .
C2A C -0.10613(14) 0.48331(19) 0.6524(5) 0.107(3) Uani 1 1 d . A 1
H2A H -0.1280 0.4796 0.6702 0.128 Uiso 1 1 calc R A 1
C3A C -0.09668(19) 0.4705(3) 0.5841(7) 0.152(5) Uani 1 1 d . A 1
H3A H -0.1121 0.4576 0.5566 0.182 Uiso 1 1 calc R A 1
C4A C -0.0658(2) 0.4758(2) 0.5542(5) 0.116(3) Uani 1 1 d . A 1
H4A H -0.0606 0.4688 0.5047 0.139 Uiso 1 1 calc R A 1
C5A C -0.04202(18) 0.4920(2) 0.5998(5) 0.117(3) Uani 1 1 d . A 1
H5A H -0.0199 0.4942 0.5826 0.140 Uiso 1 1 calc R A 1
C6A C -0.05083(12) 0.50451(15) 0.6696(3) 0.0695(15) Uani 1 1 d . A .
C7A C -0.02475(9) 0.52129(11) 0.7123(2) 0.0434(8) Uani 1 1 d . . .
C8A C -0.01400(8) 0.56821(9) 0.86989(19) 0.0337(7) Uani 1 1 d . . .
C9A C 0.01126(10) 0.58646(11) 0.9151(2) 0.0461(9) Uani 1 1 d . . .
H9A1 H 0.0249 0.5999 0.8805 0.055 Uiso 1 1 calc R . .
H9A2 H 0.0260 0.5701 0.9393 0.055 Uiso 1 1 calc R . .
C10A C -0.00223(14) 0.60882(16) 0.9748(3) 0.0775(17) Uani 1 1 d . . .
H10A H -0.0138 0.6274 0.9512 0.116 Uiso 1 1 calc R . .
H10B H 0.0160 0.6172 1.0056 0.116 Uiso 1 1 calc R . .
H10C H -0.0177 0.5965 1.0065 0.116 Uiso 1 1 calc R . .
C11A C -0.0829(4) 0.6166(2) 0.7846(7) 0.206(8) Uani 1 1 d . . .
H11A H -0.0732 0.6174 0.8332 0.247 Uiso 1 1 calc R . .
C12A C -0.0815(5) 0.6779(3) 0.8071(11) 0.250(9) Uani 1 1 d . . .
H12A H -0.0814 0.6973 0.7739 0.375 Uiso 1 1 calc R . .
H12B H -0.0596 0.6753 0.8300 0.375 Uiso 1 1 calc R . .
H12C H -0.0981 0.6810 0.8465 0.375 Uiso 1 1 calc R . .
C13A C -0.1132(2) 0.6525(3) 0.7189(7) 0.158(5) Uani 1 1 d . . .
H13A H -0.1162 0.6345 0.6827 0.237 Uiso 1 1 calc R . .
H13B H -0.1086 0.6731 0.6920 0.237 Uiso 1 1 calc R . .
H13C H -0.1334 0.6550 0.7488 0.237 Uiso 1 1 calc R . .
Mn1B Mn 0.041829(13) 0.533818(15) 0.75312(3) 0.03663(16) Uani 1 1 d . . .
O1B O 0.05100(7) 0.57487(8) 0.71146(16) 0.0524(7) Uani 1 1 d . A .
O2B O 0.11528(6) 0.56578(6) 0.89885(14) 0.0356(5) Uani 1 1 d . A .
O3B O 0.03915(6) 0.49214(7) 0.80561(15) 0.0417(6) Uani 1 1 d . A .
N1B N 0.07689(7) 0.53994(7) 0.82597(16) 0.0346(6) Uani 1 1 d . A .
N2B N 0.08236(8) 0.51210(7) 0.87243(18) 0.0385(6) Uani 1 1 d . . .
N3B N 0.07450(9) 0.50622(12) 0.6689(2) 0.0636(11) Uani 1 1 d . A .
C1B C 0.07313(9) 0.59744(11) 0.7305(2) 0.0451(9) Uani 1 1 d . . .
C2B C 0.07517(12) 0.62616(13) 0.6853(3) 0.0636(13) Uani 1 1 d . A .
H2B H 0.0609 0.6284 0.6432 0.076 Uiso 1 1 calc R . .
C3B C 0.09740(13) 0.65072(13) 0.7014(4) 0.0734(16) Uani 1 1 d . . .
H3B H 0.0981 0.6698 0.6703 0.088 Uiso 1 1 calc R A .
C4B C 0.11887(13) 0.64849(12) 0.7619(3) 0.0678(14) Uani 1 1 d . A .
H4B H 0.1343 0.6657 0.7720 0.081 Uiso 1 1 calc R . .
C5B C 0.11743(11) 0.62088(10) 0.8071(3) 0.0512(10) Uani 1 1 d . . .
H5B H 0.1321 0.6192 0.8486 0.061 Uiso 1 1 calc R A .
C6B C 0.09470(9) 0.59494(9) 0.7931(2) 0.0391(8) Uani 1 1 d . A .
C7B C 0.09579(8) 0.56567(8) 0.84226(19) 0.0326(7) Uani 1 1 d . . .
C8B C 0.06186(9) 0.48864(9) 0.8566(2) 0.0386(7) Uani 1 1 d . A .
C9B C 0.06481(11) 0.45598(10) 0.8948(3) 0.0532(10) Uani 1 1 d . A 1
H9B1 H 0.0470 0.4541 0.9326 0.064 Uiso 1 1 calc R A 1
H9B2 H 0.0862 0.4552 0.9219 0.064 Uiso 1 1 calc R A 1
C10B C 0.0629(2) 0.42637(16) 0.8427(5) 0.121(3) Uani 1 1 d . A 1
H10D H 0.0419 0.4269 0.8153 0.182 Uiso 1 1 calc R A 1
H10E H 0.0643 0.4060 0.8722 0.182 Uiso 1 1 calc R A 1
H10F H 0.0813 0.4272 0.8069 0.182 Uiso 1 1 calc R A 1
C11B C 0.10454(13) 0.5100(2) 0.6612(4) 0.105(3) Uani 1 1 d . . .
H11B H 0.1145 0.5272 0.6897 0.126 Uiso 1 1 calc R A 1
C12B C 0.12548(13) 0.4916(2) 0.6147(4) 0.102(3) Uani 1 1 d . A 1
H12D H 0.1485 0.4963 0.6145 0.123 Uiso 1 1 calc R A 1
C13B C 0.11463(15) 0.4696(3) 0.5742(5) 0.160(5) Uani 1 1 d . A 1
C14B C 0.0827(2) 0.4574(3) 0.5939(6) 0.168(6) Uani 1 1 d . A 1
H14B H 0.0749 0.4369 0.5746 0.201 Uiso 1 1 calc R A 1
C15B C 0.06324(18) 0.4760(2) 0.6413(5) 0.117(3) Uani 1 1 d . A 1
H15B H 0.0420 0.4682 0.6553 0.140 Uiso 1 1 calc R A 1
C16B C 0.13674(17) 0.4509(4) 0.5196(7) 0.238(9) Uani 1 1 d . . .
H16A H 0.1552 0.4657 0.5052 0.286 Uiso 1 1 calc R A 1
H16B H 0.1465 0.4318 0.5466 0.286 Uiso 1 1 calc R A 1
Mn1C Mn 0.113026(12) 0.528345(13) 0.97155(3) 0.03254(15) Uani 1 1 d . A .
O1C O 0.15139(6) 0.50816(7) 0.93979(15) 0.0415(6) Uani 1 1 d . . .
O2C O 0.11478(6) 0.44803(6) 1.11755(16) 0.0406(6) Uani 1 1 d . . .
O3C O 0.07224(6) 0.54372(7) 1.01537(16) 0.0412(6) Uani 1 1 d . . .
N1C N 0.10570(7) 0.49364(8) 1.04514(17) 0.0356(6) Uani 1 1 d . . .
N2C N 0.07551(7) 0.49622(8) 1.08485(19) 0.0411(7) Uani 1 1 d . . .
N3C N 0.14096(8) 0.56063(9) 1.05373(18) 0.0425(7) Uani 1 1 d . . .
C1C C 0.16841(9) 0.48349(9) 0.9718(2) 0.0393(8) Uani 1 1 d . A .
C2C C 0.20008(11) 0.47756(11) 0.9440(3) 0.0524(10) Uani 1 1 d . . .
H2C H 0.2083 0.4909 0.9042 0.063 Uiso 1 1 calc R A .
C3C C 0.21987(12) 0.45258(13) 0.9730(3) 0.0609(13) Uani 1 1 d . A .
H3C H 0.2413 0.4490 0.9530 0.073 Uiso 1 1 calc R . .
C4C C 0.20839(11) 0.43267(11) 1.0316(3) 0.0526(11) Uani 1 1 d . . .
H4C H 0.2219 0.4157 1.0519 0.063 Uiso 1 1 calc R A .
C5C C 0.17717(9) 0.43810(10) 1.0594(2) 0.0400(8) Uani 1 1 d . A .
H5C H 0.1691 0.4245 1.0988 0.048 Uiso 1 1 calc R . .
C6C C 0.15678(8) 0.46336(9) 1.0309(2) 0.0360(7) Uani 1 1 d . . .
C7C C 0.12422(8) 0.46809(9) 1.06610(19) 0.0339(7) Uani 1 1 d . A .
C8C C 0.06028(9) 0.52293(11) 1.0648(3) 0.0479(10) Uani 1 1 d . A .
C9C C 0.02832(15) 0.53208(17) 1.1020(5) 0.110(3) Uani 1 1 d . A 1
H9C1 H 0.0182 0.5123 1.1251 0.132 Uiso 1 1 calc R A 1
H9C2 H 0.0127 0.5411 1.0644 0.132 Uiso 1 1 calc R A 1
C10C C 0.0357(3) 0.5590(3) 1.1645(8) 0.185(6) Uani 1 1 d . A 1
H10G H 0.0488 0.5490 1.2049 0.278 Uiso 1 1 calc R A 1
H10H H 0.0148 0.5673 1.1850 0.278 Uiso 1 1 calc R A 1
H10I H 0.0481 0.5774 1.1423 0.278 Uiso 1 1 calc R A 1
C11C C 0.16736(10) 0.57805(11) 1.0337(2) 0.0463(9) Uani 1 1 d . A .
H11C H 0.1753 0.5757 0.9838 0.056 Uiso 1 1 calc R . .
C12C C 0.18391(14) 0.59938(13) 1.0808(3) 0.0649(14) Uani 1 1 d . . .
H12E H 0.2028 0.6111 1.0638 0.078 Uiso 1 1 calc R A .
C13C C 0.17255(17) 0.60333(16) 1.1527(3) 0.0819(18) Uani 1 1 d . A .
C14C C 0.1458(2) 0.5855(2) 1.1738(3) 0.106(3) Uani 1 1 d . . .
H14C H 0.1372 0.5878 1.2231 0.128 Uiso 1 1 calc R A .
C15C C 0.13075(14) 0.56371(17) 1.1241(3) 0.0760(17) Uani 1 1 d . A .
H15C H 0.1127 0.5507 1.1410 0.091 Uiso 1 1 calc R . .
C16C C 0.1896(3) 0.6274(2) 1.2065(4) 0.124(3) Uani 1 1 d . . .
H16C H 0.2084 0.6379 1.1801 0.149 Uiso 1 1 calc R A .
H16D H 0.1737 0.6450 1.2202 0.149 Uiso 1 1 calc R . .
O1D O 0.3214(2) 0.4493(2) 0.9327(5) 0.079(2) Uiso 0.50 1 d P B -1
O2D O 0.2953(2) 0.4439(2) 1.0332(5) 0.074(2) Uiso 0.50 1 d P B -1
O3D O 0.2734(3) 0.4596(3) 0.8206(6) 0.098(3) Uiso 0.50 1 d P B -1
O4D O 0.3086(3) 0.5016(3) 0.7840(6) 0.098(3) Uiso 0.50 1 d P B -1
C1D C 0.2889(2) 0.4944(2) 0.9691(5) 0.0445(17) Uiso 0.50 1 d P B -1
C2D C 0.2808(2) 0.5070(2) 0.8993(5) 0.0469(17) Uiso 0.50 1 d P B -1
C3D C 0.2655(2) 0.5378(2) 0.8944(6) 0.0443(19) Uiso 0.50 1 d P B -1
H3D H 0.2602 0.5466 0.8465 0.053 Uiso 0.50 1 calc PR B -1
C4D C 0.2581(3) 0.5551(3) 0.9561(7) 0.057(2) Uiso 0.50 1 d P B -1
H4D H 0.2486 0.5765 0.9514 0.068 Uiso 0.50 1 calc PR B -1
C5D C 0.2640(2) 0.5427(2) 1.0240(5) 0.053(2) Uiso 0.50 1 d P B -1
H5D H 0.2565 0.5542 1.0672 0.063 Uiso 0.50 1 calc PR B -1
C6D C 0.2810(2) 0.5131(2) 1.0323(6) 0.0515(19) Uiso 0.50 1 d P B -1
H6D H 0.2872 0.5057 1.0809 0.062 Uiso 0.50 1 calc PR B -1
C7D C 0.3062(2) 0.4607(2) 0.9727(5) 0.053(2) Uiso 0.50 1 d P B -1
C8D C 0.3133(3) 0.4117(3) 1.0463(7) 0.073(3) Uiso 0.50 1 d P B -1
H8D1 H 0.3207 0.4029 0.9972 0.088 Uiso 0.50 1 calc PR B -1
H8D2 H 0.2976 0.3955 1.0679 0.088 Uiso 0.50 1 calc PR B -1
C9D C 0.3438(3) 0.4142(3) 1.0989(6) 0.068(3) Uiso 0.50 1 d P B -1
H9D1 H 0.3614 0.4265 1.0736 0.102 Uiso 0.50 1 calc PR B -1
H9D2 H 0.3517 0.3919 1.1111 0.102 Uiso 0.50 1 calc PR B -1
H9D3 H 0.3375 0.4257 1.1452 0.102 Uiso 0.50 1 calc PR B -1
C10D C 0.2850(3) 0.4870(3) 0.8323(7) 0.070(3) Uiso 0.50 1 d P B -1
C11D C 0.3189(5) 0.4862(5) 0.7158(10) 0.104(5) Uiso 0.50 1 d P B -1
H11D H 0.3403 0.4959 0.7004 0.125 Uiso 0.50 1 calc PR B -1
H11E H 0.3226 0.4624 0.7257 0.125 Uiso 0.50 1 calc PR B -1
C12D C 0.2975(6) 0.4889(6) 0.6578(14) 0.122(7) Uiso 0.50 1 d P B -1
H12F H 0.2755 0.4816 0.6739 0.183 Uiso 0.50 1 calc PR B -1
H12G H 0.3051 0.4751 0.6160 0.183 Uiso 0.50 1 calc PR B -1
H12H H 0.2964 0.5121 0.6416 0.183 Uiso 0.50 1 calc PR B -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'
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 N1A 90.39(13) . . ?
O1A Mn1A O3A 170.48(12) . . ?
N1A Mn1A O3A 80.10(12) . . ?
O1A Mn1A O2C 93.30(13) . 9_567 ?
N1A Mn1A O2C 176.18(13) . 9_567 ?
O3A Mn1A O2C 96.21(11) . 9_567 ?
O1A Mn1A N2C 92.31(14) . 9_567 ?
N1A Mn1A N2C 103.70(12) . 9_567 ?
O3A Mn1A N2C 89.56(12) . 9_567 ?
O2C Mn1A N2C 75.18(11) 9_567 9_567 ?
O1A Mn1A O4A 93.99(14) . . ?
N1A Mn1A O4A 94.42(13) . . ?
O3A Mn1A O4A 87.22(12) . . ?
O2C Mn1A O4A 86.32(12) 9_567 . ?
N2C Mn1A O4A 160.76(13) 9_567 . ?
C1A O1A Mn1A 129.8(3) . . ?
C7A O2A Mn1B 119.1(2) . . ?
C8A O3A Mn1A 113.2(2) . . ?
C11A O4A Mn1A 127.4(7) . . ?
C7A N1A N2A 113.6(3) . . ?
C7A N1A Mn1A 131.4(3) . . ?
N2A N1A Mn1A 114.7(2) . . ?
C8A N2A N1A 110.5(3) . . ?
C8A N2A Mn1B 140.7(2) . . ?
N1A N2A Mn1B 108.1(2) . . ?
C13A N3A C11A 125.0(13) . . ?
C13A N3A C12A 108.3(10) . . ?
C11A N3A C12A 121.3(13) . . ?
O1A C1A C6A 126.0(4) . . ?
O1A C1A C2A 117.4(5) . . ?
C6A C1A C2A 116.5(5) . . ?
C3A C2A C1A 120.9(6) . . ?
C4A C3A C2A 122.5(6) . . ?
C3A C4A C5A 117.6(7) . . ?
C6A C5A C4A 120.5(7) . . ?
C5A C6A C1A 121.4(5) . . ?
C5A C6A C7A 116.6(5) . . ?
C1A C6A C7A 122.0(4) . . ?
O2A C7A N1A 121.4(3) . . ?
O2A C7A C6A 118.9(4) . . ?
N1A C7A C6A 119.7(4) . . ?
N2A C8A O3A 121.4(3) . . ?
N2A C8A C9A 119.3(3) . . ?
O3A C8A C9A 119.3(3) . . ?
C8A C9A C10A 115.5(4) . . ?
O4A C11A N3A 136.5(16) . . ?
O1B Mn1B O3B 170.36(12) . . ?
O1B Mn1B N1B 90.43(13) . . ?
O3B Mn1B N1B 80.10(12) . . ?
O1B Mn1B O2A 97.90(13) . . ?
O3B Mn1B O2A 91.58(13) . . ?
N1B Mn1B O2A 171.67(13) . . ?
O1B Mn1B N2A 93.65(13) . . ?
O3B Mn1B N2A 90.58(11) . . ?
N1B Mn1B N2A 105.16(11) . . ?
O2A Mn1B N2A 74.23(11) . . ?
O1B Mn1B N3B 93.36(17) . . ?
O3B Mn1B N3B 85.66(15) . . ?
N1B Mn1B N3B 94.54(13) . . ?
O2A Mn1B N3B 85.23(13) . . ?
N2A Mn1B N3B 159.02(13) . . ?
C1B O1B Mn1B 130.5(3) . . ?
C7B O2B Mn1C 118.8(2) . . ?
C8B O3B Mn1B 113.2(2) . . ?
C7B N1B N2B 114.0(3) . . ?
C7B N1B Mn1B 132.1(2) . . ?
N2B N1B Mn1B 113.9(2) . . ?
C8B N2B N1B 110.9(3) . . ?
C8B N2B Mn1C 137.6(3) . . ?
N1B N2B Mn1C 108.2(2) . . ?
C11B N3B C15B 113.1(5) . . ?
C11B N3B Mn1B 125.6(4) . . ?
C15B N3B Mn1B 118.0(4) . . ?
O1B C1B C2B 117.3(4) . . ?
O1B C1B C6B 124.6(3) . . ?
C2B C1B C6B 118.0(4) . . ?
C3B C2B C1B 120.9(5) . . ?
C2B C3B C4B 121.8(4) . . ?
C5B C4B C3B 118.7(5) . . ?
C4B C5B C6B 121.6(4) . . ?
C5B C6B C1B 118.9(4) . . ?
C5B C6B C7B 118.1(3) . . ?
C1B C6B C7B 122.9(3) . . ?
O2B C7B N1B 122.1(3) . . ?
O2B C7B C6B 119.0(3) . . ?
N1B C7B C6B 118.9(3) . . ?
N2B C8B O3B 121.8(3) . . ?
N2B C8B C9B 120.0(3) . . ?
O3B C8B C9B 118.2(3) . . ?
C8B C9B C10B 114.5(5) . . ?
N3B C11B C12B 126.7(6) . . ?
C13B C12B C11B 121.1(5) . . ?
C12B C13B C14B 115.5(6) . . ?
C12B C13B C16B 121.7(7) . . ?
C14B C13B C16B 121.2(9) . . ?
C15B C14B C13B 118.5(9) . . ?
C14B C15B N3B 120.7(7) . . ?
C16C C16B C13B 117.1(6) 3_554 . ?
O1C Mn1C O3C 171.07(11) . . ?
O1C Mn1C N1C 90.91(12) . . ?
O3C Mn1C N1C 80.17(11) . . ?
O1C Mn1C O2B 95.63(11) . . ?
O3C Mn1C O2B 93.29(11) . . ?
N1C Mn1C O2B 173.37(11) . . ?
O1C Mn1C N2B 95.35(12) . . ?
O3C Mn1C N2B 86.61(12) . . ?
N1C Mn1C N2B 103.55(12) . . ?
O2B Mn1C N2B 74.79(10) . . ?
O1C Mn1C N3C 91.96(13) . . ?
O3C Mn1C N3C 88.79(12) . . ?
N1C Mn1C N3C 93.22(13) . . ?
O2B Mn1C N3C 87.69(11) . . ?
N2B Mn1C N3C 161.57(12) . . ?
C1C O1C Mn1C 129.2(2) . . ?
C7C O2C Mn1A 120.2(2) . 9_567 ?
C8C O3C Mn1C 112.4(2) . . ?
C7C N1C N2C 113.7(3) . . ?
C7C N1C Mn1C 131.7(2) . . ?
N2C N1C Mn1C 114.6(2) . . ?
C8C N2C N1C 109.5(3) . . ?
C8C N2C Mn1A 140.7(3) . 9_567 ?
N1C N2C Mn1A 108.9(2) . 9_567 ?
C15C N3C C11C 117.0(4) . . ?
C15C N3C Mn1C 120.7(3) . . ?
C11C N3C Mn1C 122.2(3) . . ?
O1C C1C C2C 116.7(3) . . ?
O1C C1C C6C 125.2(3) . . ?
C2C C1C C6C 118.2(3) . . ?
C3C C2C C1C 121.5(4) . . ?
C2C C3C C4C 120.4(4) . . ?
C5C C4C C3C 118.8(4) . . ?
C4C C5C C6C 121.6(3) . . ?
C5C C6C C1C 119.5(3) . . ?
C5C C6C C7C 117.7(3) . . ?
C1C C6C C7C 122.8(3) . . ?
O2C C7C N1C 121.7(3) . . ?
O2C C7C C6C 119.3(3) . . ?
N1C C7C C6C 119.0(3) . . ?
N2C C8C O3C 123.0(3) . . ?
N2C C8C C9C 119.7(4) . . ?
O3C C8C C9C 117.2(4) . . ?
C8C C9C C10C 108.5(6) . . ?
N3C C11C C12C 124.0(4) . . ?
C13C C12C C11C 118.7(5) . . ?
C14C C13C C12C 117.7(5) . . ?
C14C C13C C16C 121.7(6) . . ?
C12C C13C C16C 120.6(6) . . ?
C13C C14C C15C 120.8(6) . . ?
N3C C15C C14C 121.7(5) . . ?
C16B C16C C13C 114.2(7) 4_455 . ?
C7D O2D C8D 113.7(8) . . ?
C10D O4D C11D 122.0(12) . . ?
C2D C1D C6D 118.2(8) . . ?
C2D C1D C7D 118.2(8) . . ?
C6D C1D C7D 123.6(8) . . ?
C1D C2D C3D 119.3(8) . . ?
C1D C2D C10D 120.4(8) . . ?
C3D C2D C10D 120.0(9) . . ?
C4D C3D C2D 121.1(9) . . ?
C5D C4D C3D 120.7(10) . . ?
C4D C5D C6D 120.6(10) . . ?
C5D C6D C1D 119.7(9) . . ?
O1D C7D O2D 120.9(10) . . ?
O1D C7D C1D 129.1(10) . . ?
O2D C7D C1D 109.5(8) . . ?
O2D C8D C9D 114.9(9) . . ?
O3D C10D O4D 122.4(12) . . ?
O3D C10D C2D 126.9(11) . . ?
O4D C10D C2D 110.2(10) . . ?
C12D C11D O4D 115.4(19) . . ?
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 1.869(3) . ?
Mn1A N1A 1.936(3) . ?
Mn1A O3A 1.939(3) . ?
Mn1A O2C 1.961(2) 9_567 ?
Mn1A N2C 2.251(3) 9_567 ?
Mn1A O4A 2.254(3) . ?
O1A C1A 1.294(6) . ?
O2A C7A 1.284(5) . ?
O2A Mn1B 1.977(3) . ?
O3A C8A 1.313(4) . ?
O4A C11A 1.133(13) . ?
N1A C7A 1.321(5) . ?
N1A N2A 1.419(4) . ?
N2A C8A 1.303(5) . ?
N2A Mn1B 2.258(3) . ?
N3A C13A 1.215(11) . ?
N3A C11A 1.298(9) . ?
N3A C12A 1.578(18) . ?
C1A C6A 1.416(7) . ?
C1A C2A 1.422(7) . ?
C2A C3A 1.376(12) . ?
C3A C4A 1.374(13) . ?
C4A C5A 1.419(9) . ?
C5A C6A 1.389(8) . ?
C6A C7A 1.466(6) . ?
C8A C9A 1.495(5) . ?
C9A C10A 1.498(6) . ?
Mn1B O1B 1.855(3) . ?
Mn1B O3B 1.930(3) . ?
Mn1B N1B 1.938(3) . ?
Mn1B N3B 2.289(4) . ?
O1B C1B 1.322(5) . ?
O2B C7B 1.280(4) . ?
O2B Mn1C 1.994(2) . ?
O3B C8B 1.299(5) . ?
N1B C7B 1.323(5) . ?
N1B N2B 1.414(4) . ?
N2B C8B 1.291(5) . ?
N2B Mn1C 2.255(3) . ?
N3B C11B 1.232(6) . ?
N3B C15B 1.393(9) . ?
C1B C2B 1.416(6) . ?
C1B C6B 1.419(6) . ?
C2B C3B 1.370(8) . ?
C3B C4B 1.387(8) . ?
C4B C5B 1.377(6) . ?
C5B C6B 1.416(6) . ?
C6B C7B 1.473(5) . ?
C8B C9B 1.490(5) . ?
C9B C10B 1.517(8) . ?
C11B C12B 1.397(7) . ?
C12B C13B 1.228(10) . ?
C13B C14B 1.427(12) . ?
C13B C16B 1.521(8) . ?
C14B C15B 1.377(10) . ?
C16B C16C 1.341(11) 3_554 ?
Mn1C O1C 1.841(3) . ?
Mn1C O3C 1.927(3) . ?
Mn1C N1C 1.943(3) . ?
Mn1C N3C 2.263(3) . ?
O1C C1C 1.339(4) . ?
O2C C7C 1.282(4) . ?
O2C Mn1A 1.961(2) 9_567 ?
O3C C8C 1.310(5) . ?
N1C C7C 1.329(4) . ?
N1C N2C 1.414(4) . ?
N2C C8C 1.293(5) . ?
N2C Mn1A 2.251(3) 9_567 ?
N3C C15C 1.326(6) . ?
N3C C11C 1.327(5) . ?
C1C C2C 1.394(5) . ?
C1C C6C 1.412(5) . ?
C2C C3C 1.388(6) . ?
C3C C4C 1.398(6) . ?
C4C C5C 1.373(5) . ?
C5C C6C 1.407(5) . ?
C6C C7C 1.470(5) . ?
C8C C9C 1.498(6) . ?
C9C C10C 1.586(16) . ?
C11C C12C 1.377(6) . ?
C12C C13C 1.370(8) . ?
C13C C14C 1.353(9) . ?
C13C C16C 1.529(7) . ?
C14C C15C 1.387(8) . ?
C16C C16B 1.341(11) 4_455 ?
O1D C7D 1.049(11) . ?
O2D C7D 1.348(12) . ?
O2D C8D 1.510(14) . ?
O3D C10D 1.220(15) . ?
O4D C10D 1.414(15) . ?
O4D C11D 1.43(2) . ?
C1D C2D 1.384(12) . ?
C1D C6D 1.394(12) . ?
C1D C7D 1.531(12) . ?
C2D C3D 1.391(13) . ?
C2D C10D 1.452(14) . ?
C3D C4D 1.336(17) . ?
C4D C5D 1.330(15) . ?
C5D C6D 1.387(13) . ?
C8D C9D 1.550(16) . ?
C11D C12D 1.35(3) . ?
