#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300921.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_4300921
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            'C48 H56.13 Mn3 N10 O11'
_chemical_formula_weight         1113.97
_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                   40.320(4)
_cell_length_b                   40.320(4)
_cell_length_c                   17.588(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.01
_cell_volume                     28593(6)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1364
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87700
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9234
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         17375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          1.628
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1290P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2476
_reflns_number_gt                7896
_reflns_number_total             17375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486872si20040917_062524_08.cif
_cod_data_source_block           complex16
_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               4300921
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 0.778928(19) 0.135435(18) 0.21987(4) 0.0386(2) Uani 1 1 d . . .
O1A O 0.75858(9) 0.09725(8) 0.1842(2) 0.0456(9) Uani 1 1 d . . .
O2A O 0.69618(8) 0.13343(8) 0.3597(2) 0.0402(8) Uani 1 1 d . . .
O3A O 0.79378(8) 0.17585(8) 0.2660(2) 0.0434(9) Uani 1 1 d . . .
N1A N 0.74299(10) 0.14249(10) 0.2912(2) 0.0368(9) Uani 1 1 d . . .
N2A N 0.74508(10) 0.17260(9) 0.3317(2) 0.0391(10) Uani 1 1 d . . .
N3A N 0.80960(11) 0.10717(11) 0.3070(2) 0.0487(11) Uani 1 1 d . . .
C1A C 0.73354(13) 0.08010(12) 0.2134(3) 0.0415(12) Uani 1 1 d . . .
C2A C 0.72689(14) 0.04911(13) 0.1831(3) 0.0490(14) Uani 1 1 d . . .
H2A H 0.7402 0.0412 0.1424 0.059 Uiso 1 1 calc R . .
C3A C 0.70219(14) 0.02968(14) 0.2094(3) 0.0523(14) Uani 1 1 d . . .
H3A H 0.6986 0.0085 0.1873 0.063 Uiso 1 1 calc R . .
C4A C 0.68166(15) 0.04050(13) 0.2690(3) 0.0507(14) Uani 1 1 d . . .
H4A H 0.6640 0.0272 0.2876 0.061 Uiso 1 1 calc R . .
C5A C 0.68811(12) 0.07054(12) 0.2987(3) 0.0392(11) Uani 1 1 d . . .
H5A H 0.6745 0.0779 0.3394 0.047 Uiso 1 1 calc R . .
C6A C 0.71326(12) 0.09157(11) 0.2741(3) 0.0353(11) Uani 1 1 d . . .
C7A C 0.71747(12) 0.12353(12) 0.3095(3) 0.0364(11) Uani 1 1 d . . .
C8A C 0.77264(13) 0.18777(12) 0.3156(3) 0.0437(13) Uani 1 1 d . . .
C9A C 0.78082(18) 0.21930(15) 0.3533(5) 0.082(3) Uani 1 1 d . . .
H9A1 H 0.7610 0.2286 0.3787 0.099 Uiso 1 1 calc R . .
H9A2 H 0.7890 0.2356 0.3158 0.099 Uiso 1 1 calc R . .
C10A C 0.8109(3) 0.2105(3) 0.4187(7) 0.154(5) Uani 1 1 d . . .
H10A H 0.8092 0.1872 0.4342 0.231 Uiso 1 1 calc R . .
H10B H 0.8081 0.2248 0.4633 0.231 Uiso 1 1 calc R . .
H10C H 0.8328 0.2145 0.3962 0.231 Uiso 1 1 calc R . .
C11A C 0.83240(15) 0.08509(14) 0.2855(3) 0.0615(17) Uani 1 1 d . . .
H11A H 0.8338 0.0794 0.2331 0.074 Uiso 1 1 calc R . .
C12A C 0.85393(17) 0.07019(18) 0.3350(4) 0.077(2) Uani 1 1 d . . .
H12A H 0.8694 0.0541 0.3173 0.092 Uiso 1 1 calc R . .
C13A C 0.85286(16) 0.07904(18) 0.4128(4) 0.072(2) Uani 1 1 d . . .
C14A C 0.82891(18) 0.10104(17) 0.4330(4) 0.077(2) Uani 1 1 d . . .
H14A H 0.8266 0.1071 0.4849 0.093 Uiso 1 1 calc R . .
C15A C 0.80816(15) 0.11463(15) 0.3804(3) 0.0600(16) Uani 1 1 d . . .
H15A H 0.7920 0.1301 0.3970 0.072 Uiso 1 1 calc R . .
C16A C 0.87636(19) 0.0631(2) 0.4681(5) 0.107(3) Uani 1 1 d . . .
H16A H 0.8943 0.0521 0.4393 0.129 Uiso 1 1 calc R . .
H16B H 0.8866 0.0806 0.4998 0.129 Uiso 1 1 calc R . .
Mn1B Mn 0.703953(18) 0.174438(17) 0.41701(4) 0.0372(2) Uani 1 1 d . A .
O1B O 0.72940(9) 0.15237(8) 0.4888(2) 0.0534(10) Uani 1 1 d . . .
O2B O 0.72519(9) 0.25282(8) 0.56197(19) 0.0490(9) Uani 1 1 d . A .
O3B O 0.67904(8) 0.20392(7) 0.35088(18) 0.0370(8) Uani 1 1 d . A .
O4B O 0.65568(10) 0.16265(9) 0.4738(2) 0.0485(9) Uani 1 1 d . . .
N1B N 0.71138(9) 0.21612(9) 0.4687(2) 0.0342(9) Uani 1 1 d . . .
N2B N 0.69558(10) 0.24375(9) 0.4343(2) 0.0375(9) Uani 1 1 d . A .
N3B N 0.59818(18) 0.1613(2) 0.4736(5) 0.086(3) Uani 0.739(8) 1 d P A 1
N13B N 0.6188(5) 0.1530(5) 0.5652(12) 0.060(6) Uiso 0.261(8) 1 d P A 2
C1B C 0.74556(14) 0.16437(14) 0.5504(4) 0.0523(14) Uani 1 1 d . A .
C2B C 0.76523(19) 0.14126(19) 0.5905(5) 0.087(2) Uani 1 1 d . . .
H2B H 0.7688 0.1196 0.5709 0.104 Uiso 1 1 calc R . .
C3B C 0.7790(3) 0.1508(2) 0.6583(6) 0.126(4) Uani 1 1 d . . .
H3B H 0.7911 0.1349 0.6869 0.151 Uiso 1 1 calc R . .
C4B C 0.7761(2) 0.1820(2) 0.6864(5) 0.104(3) Uani 1 1 d . . .
H4B H 0.7857 0.1878 0.7338 0.125 Uiso 1 1 calc R . .
C5B C 0.7584(2) 0.20551(18) 0.6429(4) 0.092(3) Uani 1 1 d . A .
H5B H 0.7566 0.2276 0.6611 0.110 Uiso 1 1 calc R . .
C6B C 0.74358(14) 0.19726(14) 0.5751(3) 0.0519(14) Uani 1 1 d . . .
C7B C 0.72598(13) 0.22331(12) 0.5345(3) 0.0399(12) Uani 1 1 d . A .
C8B C 0.67996(11) 0.23453(11) 0.3729(3) 0.0338(11) Uani 1 1 d . . .
C9B C 0.66265(13) 0.26075(12) 0.3272(3) 0.0424(12) Uani 1 1 d . A .
H9B1 H 0.6795 0.2738 0.2992 0.051 Uiso 1 1 calc R . .
H9B2 H 0.6510 0.2760 0.3624 0.051 Uiso 1 1 calc R . .
C10B C 0.6378(2) 0.2471(2) 0.2708(6) 0.131(4) Uani 1 1 d . . .
H10D H 0.6489 0.2315 0.2366 0.197 Uiso 1 1 calc R A .
H10E H 0.6284 0.2654 0.2411 0.197 Uiso 1 1 calc R . .
H10F H 0.6200 0.2357 0.2983 0.197 Uiso 1 1 calc R . .
C11B C 0.6293(3) 0.1731(3) 0.4508(6) 0.086(3) Uani 0.739(8) 1 d P A 1
H11B H 0.6298 0.1906 0.4146 0.103 Uiso 0.739(8) 1 calc PR A 1
C21B C 0.6469(5) 0.1681(5) 0.5358(13) 0.046(6) Uiso 0.261(8) 1 d P A 2
H21B H 0.6591 0.1831 0.5665 0.056 Uiso 0.261(8) 1 calc PR A 2
C12B C 0.59659(18) 0.13464(19) 0.5277(5) 0.088(2) Uani 1 1 d . . .
C13B C 0.5694(3) 0.1747(4) 0.4369(9) 0.137(6) Uani 0.739(8) 1 d P . .
H13A H 0.5592 0.1577 0.4049 0.205 Uiso 0.739(8) 1 calc PR A 1
H13B H 0.5758 0.1937 0.4053 0.205 Uiso 0.739(8) 1 calc PR A 1
H13C H 0.5534 0.1821 0.4755 0.205 Uiso 0.739(8) 1 calc PR A 1
Mn1C Mn 0.71262(2) 0.289921(18) 0.49453(4) 0.0407(2) Uani 1 1 d . . .
O1C O 0.67091(10) 0.29884(9) 0.5337(2) 0.0539(10) Uani 1 1 d . A .
O2C O 0.68352(8) 0.36644(8) 0.35194(19) 0.0411(8) Uani 1 1 d . . .
O3C O 0.75495(8) 0.28742(8) 0.44460(19) 0.0420(8) Uani 1 1 d . A .
N1C N 0.70765(10) 0.32630(9) 0.4218(2) 0.0375(9) Uani 1 1 d . A .
N2C N 0.73637(10) 0.33193(10) 0.3785(2) 0.0382(9) Uani 1 1 d . . .
N3C N 0.73791(15) 0.32252(12) 0.5831(3) 0.0618(14) Uani 1 1 d . A .
C1C C 0.64856(14) 0.32078(13) 0.5146(3) 0.0470(13) Uani 1 1 d . . .
C2C C 0.61872(18) 0.32232(17) 0.5560(4) 0.077(2) Uani 1 1 d . A .
H2C H 0.6153 0.3067 0.5957 0.092 Uiso 1 1 calc R . .
C3C C 0.59429(17) 0.34507(17) 0.5421(5) 0.084(2) Uani 1 1 d . . .
H3C H 0.5748 0.3456 0.5726 0.100 Uiso 1 1 calc R A .
C4C C 0.59847(15) 0.36728(16) 0.4827(4) 0.071(2) Uani 1 1 d . A .
H4C H 0.5817 0.3832 0.4717 0.085 Uiso 1 1 calc R . .
C5C C 0.62753(13) 0.36621(13) 0.4390(3) 0.0484(13) Uani 1 1 d . . .
H5C H 0.6300 0.3814 0.3982 0.058 Uiso 1 1 calc R A .
C6C C 0.65237(12) 0.34395(12) 0.4532(3) 0.0405(12) Uani 1 1 d . A .
C7C C 0.68236(13) 0.34541(11) 0.4076(3) 0.0387(11) Uani 1 1 d . . .
C8C C 0.75899(13) 0.31100(13) 0.3938(3) 0.0440(12) Uani 1 1 d . A .
C9C C 0.79240(13) 0.31363(15) 0.3587(4) 0.0533(15) Uani 1 1 d . . .
H9C1 H 0.7942 0.2960 0.3197 0.064 Uiso 1 1 calc R A .
H9C2 H 0.7936 0.3352 0.3318 0.064 Uiso 1 1 calc R . .
C10C C 0.82189(18) 0.3112(2) 0.4089(6) 0.112(3) Uani 1 1 d . A .
H10G H 0.8214 0.3292 0.4462 0.168 Uiso 1 1 calc R . .
H10H H 0.8421 0.3129 0.3781 0.168 Uiso 1 1 calc R . .
H10I H 0.8216 0.2898 0.4354 0.168 Uiso 1 1 calc R . .
C11C C 0.7296(3) 0.35141(19) 0.6003(5) 0.109(3) Uani 1 1 d . . .
H11C H 0.7098 0.3592 0.5768 0.131 Uiso 1 1 calc R A .
C12C C 0.7447(3) 0.37337(19) 0.6477(5) 0.119(4) Uani 1 1 d . A .
H12E H 0.7352 0.3946 0.6570 0.143 Uiso 1 1 calc R . .
C13C C 0.7722(3) 0.36485(19) 0.6800(5) 0.111(3) Uani 1 1 d . . .
C14C C 0.7870(2) 0.3338(2) 0.6548(5) 0.111(3) Uani 1 1 d . A .
H14C H 0.8089 0.3276 0.6691 0.133 Uiso 1 1 calc R . .
C15C C 0.7675(2) 0.3137(2) 0.6087(5) 0.095(3) Uani 1 1 d . . .
H15C H 0.7758 0.2925 0.5948 0.114 Uiso 1 1 calc R A .
C16C C 0.7896(3) 0.3888(2) 0.7339(5) 0.135(4) Uani 1 1 d . A .
H16C H 0.8009 0.4061 0.7035 0.162 Uiso 1 1 calc R . .
H16D H 0.7727 0.3999 0.7658 0.162 Uiso 1 1 calc R . .
O1D O 0.8554(9) 0.3916(8) 0.5837(18) 0.659(18) Uani 1 1 d . . .
N1D N 0.8364(3) 0.4013(2) 0.4728(7) 0.150(4) Uani 1 1 d . . .
C2D C 0.8049(5) 0.4074(5) 0.4876(10) 0.315(14) Uani 1 1 d . . .
H2D1 H 0.8029 0.4285 0.5148 0.472 Uiso 1 1 calc R . .
H2D2 H 0.7959 0.3895 0.5192 0.472 Uiso 1 1 calc R . .
H2D3 H 0.7924 0.4086 0.4398 0.472 Uiso 1 1 calc R . .
C3D C 0.8470(3) 0.4033(3) 0.3940(8) 0.163(5) Uani 1 1 d . . .
H3D1 H 0.8458 0.3812 0.3708 0.244 Uiso 1 1 calc R . .
H3D2 H 0.8699 0.4114 0.3918 0.244 Uiso 1 1 calc R . .
H3D3 H 0.8325 0.4186 0.3663 0.244 Uiso 1 1 calc R . .
C1D C 0.8596(5) 0.3926(4) 0.5271(16) 0.261(15) Uani 1 1 d . . .
H1D H 0.8812 0.3871 0.5099 0.313 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 171.01(15) . . ?
O1A Mn1A N1A 90.57(16) . . ?
O3A Mn1A N1A 80.49(15) . . ?
O1A Mn1A O2C 95.24(15) . 13_655 ?
O3A Mn1A O2C 93.66(14) . 13_655 ?
N1A Mn1A O2C 173.67(16) . 13_655 ?
O1A Mn1A N2C 95.96(15) . 13_655 ?
O3A Mn1A N2C 85.09(15) . 13_655 ?
N1A Mn1A N2C 101.90(16) . 13_655 ?
O2C Mn1A N2C 75.03(14) 13_655 13_655 ?
O1A Mn1A N3A 93.00(17) . . ?
O3A Mn1A N3A 88.33(16) . . ?
N1A Mn1A N3A 92.50(16) . . ?
O2C Mn1A N3A 89.71(14) 13_655 . ?
N2C Mn1A N3A 162.92(15) 13_655 . ?
C1A O1A Mn1A 129.7(3) . . ?
C7A O2A Mn1B 120.3(3) . . ?
C8A O3A Mn1A 113.0(3) . . ?
C7A N1A N2A 115.0(4) . . ?
C7A N1A Mn1A 130.9(3) . . ?
N2A N1A Mn1A 114.1(3) . . ?
C8A N2A N1A 110.3(4) . . ?
C8A N2A Mn1B 139.8(3) . . ?
N1A N2A Mn1B 108.8(3) . . ?
C15A N3A C11A 117.3(5) . . ?
C15A N3A Mn1A 121.2(4) . . ?
C11A N3A Mn1A 121.1(4) . . ?
O1A C1A C2A 118.0(5) . . ?
O1A C1A C6A 123.9(4) . . ?
C2A C1A C6A 118.1(5) . . ?
C3A C2A C1A 122.4(5) . . ?
C2A C3A C4A 120.7(5) . . ?
C5A C4A C3A 117.1(5) . . ?
C4A C5A C6A 124.7(5) . . ?
C5A C6A C1A 117.0(4) . . ?
C5A C6A C7A 119.8(4) . . ?
C1A C6A C7A 123.2(4) . . ?
O2A C7A N1A 120.2(4) . . ?
O2A C7A C6A 119.5(4) . . ?
N1A C7A C6A 120.3(4) . . ?
N2A C8A O3A 121.9(4) . . ?
N2A C8A C9A 120.0(5) . . ?
O3A C8A C9A 118.1(5) . . ?
C8A C9A C10A 106.5(6) . . ?
N3A C11A C12A 123.3(6) . . ?
C11A C12A C13A 119.0(6) . . ?
C14A C13A C12A 116.1(6) . . ?
C14A C13A C16A 124.0(7) . . ?
C12A C13A C16A 119.9(6) . . ?
C13A C14A C15A 121.4(6) . . ?
N3A C15A C14A 122.9(6) . . ?
C16C C16A C13A 113.7(7) 12_757 . ?
O1B Mn1B N1B 90.64(17) . . ?
O1B Mn1B O3B 170.84(15) . . ?
N1B Mn1B O3B 80.20(15) . . ?
O1B Mn1B O2A 91.95(16) . . ?
N1B Mn1B O2A 177.06(16) . . ?
O3B Mn1B O2A 97.21(14) . . ?
O1B Mn1B N2A 91.77(16) . . ?
N1B Mn1B N2A 103.25(15) . . ?
O3B Mn1B N2A 90.11(15) . . ?
O2A Mn1B N2A 75.28(13) . . ?
O1B Mn1B O4B 94.33(16) . . ?
N1B Mn1B O4B 96.29(15) . . ?
O3B Mn1B O4B 86.98(14) . . ?
O2A Mn1B O4B 84.91(13) . . ?
N2A Mn1B O4B 159.45(14) . . ?
C1B O1B Mn1B 129.8(3) . . ?
C7B O2B Mn1C 118.8(3) . . ?
C8B O3B Mn1B 112.9(3) . . ?
C21B O4B C11B 88.8(11) . . ?
C21B O4B Mn1B 129.8(11) . . ?
C11B O4B Mn1B 122.7(5) . . ?
C7B N1B N2B 113.5(4) . . ?
C7B N1B Mn1B 131.8(3) . . ?
N2B N1B Mn1B 114.3(3) . . ?
C8B N2B N1B 110.3(4) . . ?
C8B N2B Mn1C 140.7(3) . . ?
N1B N2B Mn1C 108.1(3) . . ?
C11B N3B C13B 118.0(10) . . ?
C11B N3B C12B 118.9(9) . . ?
C13B N3B C12B 122.9(8) . . ?
C12B N13B C21B 127.3(19) . . ?
O1B C1B C6B 124.1(5) . . ?
O1B C1B C2B 115.7(6) . . ?
C6B C1B C2B 120.2(6) . . ?
C3B C2B C1B 118.4(7) . . ?
C4B C3B C2B 122.9(7) . . ?
C3B C4B C5B 118.0(8) . . ?
C6B C5B C4B 121.8(7) . . ?
C5B C6B C1B 118.4(6) . . ?
C5B C6B C7B 117.6(6) . . ?
C1B C6B C7B 124.0(5) . . ?
O2B C7B N1B 121.2(4) . . ?
O2B C7B C6B 119.7(5) . . ?
N1B C7B C6B 119.1(4) . . ?
O3B C8B N2B 122.2(4) . . ?
O3B C8B C9B 119.9(4) . . ?
N2B C8B C9B 117.9(4) . . ?
C8B C9B C10B 113.8(5) . . ?
O4B C11B N3B 125.0(10) . . ?
O4B C21B N13B 120.9(19) . . ?
N13B C12B N3B 83.3(10) . . ?
O1C Mn1C O3C 170.47(15) . . ?
O1C Mn1C N1C 90.29(16) . . ?
O3C Mn1C N1C 80.30(15) . . ?
O1C Mn1C O2B 99.00(16) . . ?
O3C Mn1C O2B 90.39(15) . . ?
N1C Mn1C O2B 170.63(17) . . ?
O1C Mn1C N2B 93.36(16) . . ?
O3C Mn1C N2B 90.71(14) . . ?
N1C Mn1C N2B 106.31(16) . . ?
O2B Mn1C N2B 74.61(14) . . ?
O1C Mn1C N3C 92.3(2) . . ?
O3C Mn1C N3C 86.86(18) . . ?
N1C Mn1C N3C 93.46(18) . . ?
O2B Mn1C N3C 84.93(17) . . ?
N2B Mn1C N3C 159.39(17) . . ?
C1C O1C Mn1C 131.4(3) . . ?
C7C O2C Mn1A 119.1(3) . 13_655 ?
C8C O3C Mn1C 112.5(3) . . ?
C7C N1C N2C 116.5(4) . . ?
C7C N1C Mn1C 130.5(3) . . ?
N2C N1C Mn1C 113.0(3) . . ?
C8C N2C N1C 111.7(4) . . ?
C8C N2C Mn1A 138.1(4) . 13_655 ?
N1C N2C Mn1A 106.5(3) . 13_655 ?
C11C N3C C15C 114.3(7) . . ?
C11C N3C Mn1C 125.6(5) . . ?
C15C N3C Mn1C 118.7(5) . . ?
O1C C1C C2C 119.1(5) . . ?
O1C C1C C6C 124.1(5) . . ?
C2C C1C C6C 116.8(5) . . ?
C3C C2C C1C 123.6(6) . . ?
C2C C3C C4C 118.7(6) . . ?
C3C C4C C5C 119.6(6) . . ?
C6C C5C C4C 122.2(5) . . ?
C5C C6C C1C 119.0(5) . . ?
C5C C6C C7C 118.9(5) . . ?
C1C C6C C7C 122.0(5) . . ?
O2C C7C N1C 120.3(5) . . ?
O2C C7C C6C 118.2(5) . . ?
N1C C7C C6C 121.5(5) . . ?
N2C C8C O3C 122.4(5) . . ?
N2C C8C C9C 121.0(5) . . ?
O3C C8C C9C 116.5(5) . . ?
C10C C9C C8C 118.3(6) . . ?
N3C C11C C12C 129.4(9) . . ?
C13C C12C C11C 118.8(8) . . ?
C12C C13C C14C 116.5(7) . . ?
C12C C13C C16C 120.0(9) . . ?
C14C C13C C16C 123.1(9) . . ?
C15C C14C C13C 116.5(8) . . ?
N3C C15C C14C 123.4(8) . . ?
C16A C16C C13C 114.1(8) 15_666 . ?
C2D N1D C1D 124.1(18) . . ?
C2D N1D C3D 117.5(13) . . ?
C1D N1D C3D 118.4(16) . . ?
O1D C1D N1D 125(4) . . ?
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 1.854(3) . ?
Mn1A O3A 1.916(3) . ?
Mn1A N1A 1.938(4) . ?
Mn1A O2C 1.973(3) 13_655 ?
Mn1A N2C 2.260(4) 13_655 ?
Mn1A N3A 2.276(4) . ?
O1A C1A 1.327(6) . ?
O2A C7A 1.295(6) . ?
O2A Mn1B 1.962(3) . ?
O3A C8A 1.311(6) . ?
N1A C7A 1.321(6) . ?
N1A N2A 1.410(5) . ?
N2A C8A 1.300(6) . ?
N2A Mn1B 2.238(4) . ?
N3A C15A 1.326(7) . ?
N3A C11A 1.335(6) . ?
C1A C2A 1.385(7) . ?
C1A C6A 1.422(7) . ?
C2A C3A 1.349(7) . ?
C3A C4A 1.406(7) . ?
C4A C5A 1.345(7) . ?
C5A C6A 1.391(6) . ?
C6A C7A 1.440(7) . ?
C8A C9A 1.472(8) . ?
C9A C10A 1.710(13) . ?
C11A C12A 1.368(8) . ?
C12A C13A 1.416(9) . ?
C13A C14A 1.358(8) . ?
C13A C16A 1.502(9) . ?
C14A C15A 1.362(8) . ?
C16A C16C 1.407(11) 12_757 ?
Mn1B O1B 1.855(4) . ?
Mn1B N1B 1.934(4) . ?
Mn1B O3B 1.943(3) . ?
Mn1B O4B 2.238(4) . ?
O1B C1B 1.354(7) . ?
O2B C7B 1.285(6) . ?
O2B Mn1C 1.975(3) . ?
O3B C8B 1.294(5) . ?
O4B C21B 1.17(2) . ?
O4B C11B 1.214(12) . ?
N1B C7B 1.330(6) . ?
N1B N2B 1.419(5) . ?
N2B C8B 1.304(6) . ?
N2B Mn1C 2.250(4) . ?
N3B C11B 1.399(12) . ?
N3B C13B 1.434(14) . ?
N3B C12B 1.438(11) . ?
N13B C12B 1.33(2) . ?
N13B C21B 1.39(3) . ?
C1B C6B 1.398(8) . ?
C1B C2B 1.412(8) . ?
C2B C3B 1.372(11) . ?
C3B C4B 1.354(11) . ?
C4B C5B 1.413(10) . ?
C5B C6B 1.373(8) . ?
C6B C7B 1.455(7) . ?
C8B C9B 1.500(6) . ?
C9B C10B 1.514(9) . ?
Mn1C O1C 1.853(4) . ?
Mn1C O3C 1.922(4) . ?
Mn1C N1C 1.957(4) . ?
Mn1C N3C 2.279(5) . ?
O1C C1C 1.307(6) . ?
O2C C7C 1.296(6) . ?
O2C Mn1A 1.973(3) 13_655 ?
O3C C8C 1.314(6) . ?
N1C C7C 1.302(6) . ?
N1C N2C 1.404(5) . ?
N2C C8C 1.271(6) . ?
N2C Mn1A 2.260(4) 13_655 ?
N3C C11C 1.250(9) . ?
N3C C15C 1.323(9) . ?
C1C C2C 1.407(8) . ?
C1C C6C 1.437(7) . ?
C2C C3C 1.368(9) . ?
C3C C4C 1.386(9) . ?
C4C C5C 1.402(8) . ?
C5C C6C 1.367(7) . ?
C6C C7C 1.452(7) . ?
C8C C9C 1.486(7) . ?
C9C C10C 1.484(9) . ?
C11C C12C 1.361(10) . ?
C12C C13C 1.294(12) . ?
C13C C14C 1.456(12) . ?
C13C C16C 1.523(10) . ?
C14C C15C 1.393(10) . ?
C16C C16A 1.407(11) 15_666 ?
O1D C1D 1.01(5) . ?
N1D C2D 1.321(16) . ?
N1D C1D 1.382(17) . ?
N1D C3D 1.452(14) . ?
