#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300922.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_4300922
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 H60 Mn3 N11 O12'
_chemical_formula_weight         1183.92
_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                   40.6479(16)
_cell_length_b                   40.6479(16)
_cell_length_c                   17.5642(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.61
_cell_volume                     29020(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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            90159
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   Multi-scan?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9824
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         17696
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          10.075
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                10127
_reflns_number_total             17696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486872si20040917_062524_09.cif
_cod_data_source_block           complex17
_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.

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               4300922
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 0.795732(13) 0.325349(12) 0.08284(3) 0.03975(15) Uani 1 1 d . . .
O1A O 0.77014(7) 0.34713(6) 0.01096(16) 0.0542(7) Uani 1 1 d . . .
O2A O 0.77447(7) 0.24769(6) -0.06376(14) 0.0521(6) Uani 1 1 d . . .
O3A O 0.82060(6) 0.29606(5) 0.14836(13) 0.0407(5) Uani 1 1 d . . .
O4A O 0.84379(7) 0.33754(6) 0.02509(16) 0.0557(7) Uani 1 1 d . . .
N1A N 0.78902(7) 0.28382(6) 0.02932(16) 0.0384(6) Uani 1 1 d . . .
N2A N 0.80400(7) 0.25644(6) 0.06416(16) 0.0372(6) Uani 1 1 d . . .
N3A N 0.90001(11) 0.33980(11) 0.0257(3) 0.0874(14) Uani 1 1 d . . .
C1A C 0.75484(10) 0.33612(10) -0.0490(2) 0.0555(10) Uani 1 1 d . . .
C2A C 0.73579(14) 0.35855(13) -0.0909(3) 0.0790(15) Uani 1 1 d . . .
H2A H 0.7333 0.3803 -0.0723 0.095 Uiso 1 1 calc R . .
C3A C 0.72087(16) 0.35001(15) -0.1573(4) 0.101(2) Uani 1 1 d . . .
H3A H 0.7080 0.3658 -0.1836 0.122 Uiso 1 1 calc R . .
C4A C 0.72419(17) 0.31833(17) -0.1874(4) 0.105(2) Uani 1 1 d . . .
H4A H 0.7146 0.3128 -0.2350 0.126 Uiso 1 1 calc R . .
C5A C 0.74214(15) 0.29474(14) -0.1456(3) 0.0850(16) Uani 1 1 d . . .
H5A H 0.7440 0.2729 -0.1644 0.102 Uiso 1 1 calc R . .
C6A C 0.75706(11) 0.30319(11) -0.0773(2) 0.0576(10) Uani 1 1 d . . .
C7A C 0.77426(9) 0.27723(9) -0.0354(2) 0.0443(8) Uani 1 1 d . . .
C8A C 0.81975(8) 0.26528(8) 0.12573(18) 0.0365(7) Uani 1 1 d . . .
C9A C 0.83773(9) 0.23982(9) 0.1708(2) 0.0463(8) Uani 1 1 d . . .
H9A1 H 0.8513 0.2266 0.1354 0.056 Uiso 1 1 calc R . .
H9A2 H 0.8213 0.2249 0.1940 0.056 Uiso 1 1 calc R . .
C10A C 0.85989(12) 0.25270(11) 0.2334(3) 0.0716(13) Uani 1 1 d . . .
H10A H 0.8761 0.2678 0.2116 0.107 Uiso 1 1 calc R . .
H10B H 0.8713 0.2342 0.2578 0.107 Uiso 1 1 calc R . .
H10C H 0.8466 0.2643 0.2714 0.107 Uiso 1 1 calc R . .
C11A C 0.87098(13) 0.32883(13) 0.0503(3) 0.0799(15) Uani 1 1 d . . .
H11A H 0.8711 0.3131 0.0902 0.096 Uiso 1 1 calc R . .
C12A C 0.90304(14) 0.36447(15) -0.0290(4) 0.101(2) Uani 1 1 d . . .
H12A H 0.8856 0.3620 -0.0671 0.151 Uiso 1 1 calc R . .
H12B H 0.9246 0.3627 -0.0538 0.151 Uiso 1 1 calc R . .
H12C H 0.9011 0.3860 -0.0045 0.151 Uiso 1 1 calc R . .
C13A C 0.93016(15) 0.3286(2) 0.0620(5) 0.138(3) Uani 1 1 d . . .
H13A H 0.9382 0.3456 0.0969 0.207 Uiso 1 1 calc R . .
H13B H 0.9469 0.3243 0.0230 0.207 Uiso 1 1 calc R . .
H13C H 0.9258 0.3083 0.0905 0.207 Uiso 1 1 calc R . .
Mn2B Mn 0.786836(13) 0.210478(12) 0.00360(3) 0.03982(15) Uani 1 1 d . . .
O1B O 0.82812(7) 0.20146(6) -0.03770(15) 0.0544(7) Uani 1 1 d . . .
O2B O 0.81642(6) 0.13420(6) 0.14585(13) 0.0418(5) Uani 1 1 d . . .
O3B O 0.74477(6) 0.21297(6) 0.05525(13) 0.0424(5) Uani 1 1 d . . .
N1B N 0.79196(7) 0.17442(6) 0.07597(15) 0.0374(6) Uani 1 1 d . . .
N2B N 0.76351(7) 0.16828(7) 0.12072(16) 0.0412(7) Uani 1 1 d . . .
N3B N 0.76073(10) 0.17792(9) -0.08360(18) 0.0624(9) Uani 1 1 d . . .
C1B C 0.85019(10) 0.17855(9) -0.0189(2) 0.0481(9) Uani 1 1 d . . .
C2B C 0.87883(12) 0.17654(11) -0.0639(3) 0.0669(12) Uani 1 1 d . . .
H2B H 0.8817 0.1916 -0.1048 0.080 Uiso 1 1 calc R . .
C3B C 0.90227(12) 0.15382(12) -0.0505(3) 0.0743(14) Uani 1 1 d . . .
H3B H 0.9211 0.1529 -0.0825 0.089 Uiso 1 1 calc R . .
C4B C 0.89929(11) 0.13137(11) 0.0104(3) 0.0667(12) Uani 1 1 d . . .
H4B H 0.9159 0.1155 0.0201 0.080 Uiso 1 1 calc R . .
C5B C 0.87143(9) 0.13318(9) 0.0555(2) 0.0505(9) Uani 1 1 d . . .
H5B H 0.8691 0.1183 0.0969 0.061 Uiso 1 1 calc R . .
C6B C 0.84675(9) 0.15624(8) 0.0418(2) 0.0420(8) Uani 1 1 d . . .
C7B C 0.81691(8) 0.15483(8) 0.09086(19) 0.0376(7) Uani 1 1 d . . .
C8B C 0.74054(9) 0.18933(8) 0.1047(2) 0.0432(8) Uani 1 1 d . . .
C9B C 0.70752(9) 0.18619(10) 0.1420(3) 0.0545(10) Uani 1 1 d . . .
H9B1 H 0.7055 0.2032 0.1820 0.065 Uiso 1 1 calc R . .
H9B2 H 0.7061 0.1644 0.1671 0.065 Uiso 1 1 calc R . .
C10B C 0.67894(14) 0.18974(18) 0.0869(4) 0.106(2) Uani 1 1 d . . .
H10D H 0.6805 0.2110 0.0607 0.159 Uiso 1 1 calc R . .
H10E H 0.6582 0.1886 0.1151 0.159 Uiso 1 1 calc R . .
H10F H 0.6797 0.1719 0.0494 0.159 Uiso 1 1 calc R . .
C11B C 0.77077(18) 0.14862(13) -0.1017(3) 0.095(2) Uani 1 1 d . . .
H11B H 0.7908 0.1414 -0.0794 0.114 Uiso 1 1 calc R . .
C12B C 0.7551(2) 0.12676(13) -0.1502(3) 0.112(3) Uani 1 1 d . . .
H12D H 0.7647 0.1060 -0.1618 0.135 Uiso 1 1 calc R . .
C13B C 0.7270(2) 0.13533(14) -0.1795(3) 0.113(3) Uani 1 1 d . . .
C14B C 0.71184(18) 0.16659(16) -0.1559(4) 0.110(2) Uani 1 1 d . . .
H14B H 0.6903 0.1725 -0.1714 0.132 Uiso 1 1 calc R . .
C15B C 0.73079(15) 0.18697(13) -0.1096(3) 0.0860(16) Uani 1 1 d . . .
H15B H 0.7224 0.2079 -0.0958 0.103 Uiso 1 1 calc R . .
C16B C 0.7070(3) 0.11193(16) -0.2321(5) 0.177(5) Uani 1 1 d . . .
H16A H 0.7227 0.0984 -0.2615 0.212 Uiso 1 1 calc R . .
H16B H 0.6942 0.0968 -0.1994 0.212 Uiso 1 1 calc R . .
Mn3C Mn 0.778816(12) 0.135834(12) 0.21846(3) 0.03725(15) Uani 1 1 d . . .
O1C O 0.75882(6) 0.09763(6) 0.18259(14) 0.0466(6) Uani 1 1 d . . .
O2C O 0.69647(6) 0.13391(5) 0.35880(14) 0.0444(6) Uani 1 1 d . . .
O3C O 0.79385(6) 0.17609(6) 0.26597(14) 0.0442(6) Uani 1 1 d . . .
N1C N 0.74310(7) 0.14286(6) 0.29035(16) 0.0384(6) Uani 1 1 d . . .
N2C N 0.74514(7) 0.17293(7) 0.33149(17) 0.0426(7) Uani 1 1 d . . .
N3C N 0.80951(7) 0.10752(7) 0.30541(17) 0.0455(7) Uani 1 1 d . . .
C1C C 0.73373(9) 0.08078(8) 0.2127(2) 0.0418(8) Uani 1 1 d . . .
C2C C 0.72772(10) 0.04958(9) 0.1821(2) 0.0493(9) Uani 1 1 d . . .
H2C H 0.7412 0.0417 0.1419 0.059 Uiso 1 1 calc R . .
C3C C 0.70244(10) 0.02999(9) 0.2092(2) 0.0537(10) Uani 1 1 d . . .
H3C H 0.6988 0.0089 0.1874 0.064 Uiso 1 1 calc R . .
C4C C 0.68272(10) 0.04072(9) 0.2671(2) 0.0495(9) Uani 1 1 d . . .
H4C H 0.6655 0.0271 0.2856 0.059 Uiso 1 1 calc R . .
C5C C 0.68788(9) 0.07138(8) 0.2986(2) 0.0419(8) Uani 1 1 d . . .
H5C H 0.6740 0.0787 0.3387 0.050 Uiso 1 1 calc R . .
C6C C 0.71343(8) 0.09200(8) 0.27238(19) 0.0392(7) Uani 1 1 d . . .
C7C C 0.71751(8) 0.12433(8) 0.30872(19) 0.0375(7) Uani 1 1 d . . .
C8C C 0.77260(9) 0.18799(9) 0.3142(2) 0.0499(9) Uani 1 1 d . . .
C9C C 0.78063(15) 0.21964(13) 0.3505(4) 0.107(3) Uani 1 1 d . . .
H9C1 H 0.7608 0.2294 0.3743 0.128 Uiso 1 1 calc R . .
H9C2 H 0.7894 0.2353 0.3125 0.128 Uiso 1 1 calc R . .
C10C C 0.8094(2) 0.2110(2) 0.4173(6) 0.178(5) Uani 1 1 d . . .
H10G H 0.7989 0.2003 0.4610 0.268 Uiso 1 1 calc R . .
H10H H 0.8200 0.2314 0.4338 0.268 Uiso 1 1 calc R . .
H10I H 0.8260 0.1962 0.3956 0.268 Uiso 1 1 calc R . .
C11C C 0.80821(11) 0.11447(11) 0.3794(2) 0.0598(11) Uani 1 1 d . . .
H11C H 0.7923 0.1299 0.3964 0.072 Uiso 1 1 calc R . .
C12C C 0.82866(13) 0.10056(13) 0.4326(3) 0.0768(15) Uani 1 1 d . . .
H12E H 0.8263 0.1061 0.4849 0.092 Uiso 1 1 calc R . .
C13C C 0.85226(12) 0.07891(14) 0.4105(3) 0.0754(14) Uani 1 1 d . . .
C14C C 0.85338(12) 0.07034(13) 0.3340(3) 0.0736(14) Uani 1 1 d . . .
H14C H 0.8686 0.0544 0.3163 0.088 Uiso 1 1 calc R . .
C15C C 0.83187(11) 0.08546(10) 0.2841(2) 0.0588(11) Uani 1 1 d . . .
H15C H 0.8331 0.0798 0.2317 0.071 Uiso 1 1 calc R . .
C16C C 0.87659(15) 0.06432(17) 0.4673(3) 0.099(2) Uani 1 1 d . . .
H16C H 0.8940 0.0525 0.4391 0.119 Uiso 1 1 calc R . .
H16D H 0.8872 0.0824 0.4961 0.119 Uiso 1 1 calc R . .
O1D O 0.6473(3) 0.6076(4) 1.0964(6) 0.324(8) Uani 1 1 d . . .
N1D N 0.6653(2) 0.59723(19) 0.9743(5) 0.141(2) Uani 1 1 d . . .
C1D C 0.6427(3) 0.6064(2) 1.0259(7) 0.157(4) Uani 1 1 d . . .
H1D H 0.6216 0.6125 1.0075 0.188 Uiso 1 1 calc R . .
C2D C 0.6958(4) 0.5893(6) 0.9930(7) 0.444(19) Uani 1 1 d . . .
H2D1 H 0.6960 0.5796 1.0440 0.666 Uiso 1 1 calc R . .
H2D2 H 0.7096 0.6090 0.9925 0.666 Uiso 1 1 calc R . .
H2D3 H 0.7044 0.5733 0.9562 0.666 Uiso 1 1 calc R . .
C3D C 0.6544(2) 0.5965(2) 0.8985(6) 0.153(3) Uani 1 1 d . . .
H3D1 H 0.6326 0.6067 0.8952 0.229 Uiso 1 1 calc R . .
H3D2 H 0.6530 0.5736 0.8811 0.229 Uiso 1 1 calc R . .
H3D3 H 0.6698 0.6087 0.8663 0.229 Uiso 1 1 calc R . .
O2D O 0.839(2) 0.244(2) 0.712(2) 1.55(10) Uani 1 1 d D . .
N2D N 0.8529(4) 0.2692(4) 0.8128(6) 0.245(6) Uani 1 1 d D . .
C4D C 0.8337(5) 0.2489(4) 0.7827(7) 0.237(7) Uani 1 1 d D . .
H4D H 0.8167 0.2382 0.8102 0.284 Uiso 1 1 calc R . .
C5D C 0.8860(11) 0.2610(17) 0.741(3) 1.06(5) Uani 1 1 d . . .
H5D1 H 0.8979 0.2410 0.7551 1.597 Uiso 1 1 calc R . .
H5D2 H 0.9012 0.2797 0.7395 1.597 Uiso 1 1 calc R . .
H5D3 H 0.8760 0.2581 0.6905 1.597 Uiso 1 1 calc R . .
C6D C 0.8557(4) 0.2793(3) 0.8818(7) 0.291(9) Uani 1 1 d . . .
H6D1 H 0.8527 0.3032 0.8835 0.437 Uiso 1 1 calc R . .
H6D2 H 0.8776 0.2737 0.9011 0.437 Uiso 1 1 calc R . .
H6D3 H 0.8389 0.2687 0.9135 0.437 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 170.45(11) . . ?
O1A Mn1A N1A 90.38(12) . . ?
O3A Mn1A N1A 80.08(10) . . ?
O1A Mn1A O2C 92.46(11) . 13_655 ?
O3A Mn1A O2C 97.07(10) . 13_655 ?
N1A Mn1A O2C 177.12(11) . 13_655 ?
O1A Mn1A N2C 91.50(12) . 13_655 ?
O3A Mn1A N2C 90.41(10) . 13_655 ?
N1A Mn1A N2C 104.28(11) . 13_655 ?
O2C Mn1A N2C 75.18(10) 13_655 13_655 ?
O1A Mn1A O4A 94.28(12) . . ?
O3A Mn1A O4A 87.15(10) . . ?
N1A Mn1A O4A 95.42(11) . . ?
O2C Mn1A O4A 84.85(10) 13_655 . ?
N2C Mn1A O4A 159.43(11) 13_655 . ?
C1A O1A Mn1A 130.7(2) . . ?
C7A O2A Mn2B 118.5(2) . . ?
C8A O3A Mn1A 113.0(2) . . ?
C11A O4A Mn1A 123.2(3) . . ?
C7A N1A N2A 114.4(3) . . ?
C7A N1A Mn1A 131.1(2) . . ?
N2A N1A Mn1A 114.4(2) . . ?
C8A N2A N1A 110.7(3) . . ?
C8A N2A Mn2B 140.1(2) . . ?
N1A N2A Mn2B 108.37(19) . . ?
C11A N3A C12A 122.8(5) . . ?
C11A N3A C13A 120.0(6) . . ?
C12A N3A C13A 116.9(5) . . ?
O1A C1A C2A 117.7(4) . . ?
O1A C1A C6A 124.9(4) . . ?
C2A C1A C6A 117.4(4) . . ?
C3A C2A C1A 122.0(5) . . ?
C2A C3A C4A 121.1(5) . . ?
C3A C4A C5A 118.6(6) . . ?
C6A C5A C4A 120.5(5) . . ?
C5A C6A C1A 120.3(4) . . ?
C5A C6A C7A 117.7(4) . . ?
C1A C6A C7A 122.0(4) . . ?
O2A C7A N1A 121.1(3) . . ?
O2A C7A C6A 118.4(3) . . ?
N1A C7A C6A 120.4(3) . . ?
N2A C8A O3A 121.7(3) . . ?
N2A C8A C9A 119.2(3) . . ?
O3A C8A C9A 119.1(3) . . ?
C8A C9A C10A 115.9(3) . . ?
O4A C11A N3A 125.3(6) . . ?
O1B Mn2B O3B 170.51(11) . . ?
O1B Mn2B N1B 90.56(11) . . ?
O3B Mn2B N1B 80.13(10) . . ?
O1B Mn2B O2A 98.38(12) . . ?
O3B Mn2B O2A 90.90(11) . . ?
N1B Mn2B O2A 171.00(12) . . ?
O1B Mn2B N2A 93.89(11) . . ?
O3B Mn2B N2A 90.51(10) . . ?
N1B Mn2B N2A 106.35(11) . . ?
O2A Mn2B N2A 74.27(10) . . ?
O1B Mn2B N3B 92.47(14) . . ?
O3B Mn2B N3B 86.24(13) . . ?
N1B Mn2B N3B 92.93(12) . . ?
O2A Mn2B N3B 85.65(12) . . ?
N2A Mn2B N3B 159.61(12) . . ?
C1B O1B Mn2B 130.2(2) . . ?
C7B O2B Mn3C 118.3(2) . . ?
C8B O3B Mn2B 112.9(2) . . ?
C7B N1B N2B 114.3(3) . . ?
C7B N1B Mn2B 131.8(2) . . ?
N2B N1B Mn2B 113.9(2) . . ?
C8B N2B N1B 110.5(3) . . ?
C8B N2B Mn3C 138.6(2) . . ?
N1B N2B Mn3C 107.44(19) . . ?
C11B N3B C15B 116.8(4) . . ?
C11B N3B Mn2B 123.3(4) . . ?
C15B N3B Mn2B 119.1(3) . . ?
O1B C1B C6B 124.8(3) . . ?
O1B C1B C2B 117.2(3) . . ?
C6B C1B C2B 118.0(4) . . ?
C3B C2B C1B 121.7(4) . . ?
C2B C3B C4B 121.0(4) . . ?
C5B C4B C3B 118.0(4) . . ?
C4B C5B C6B 121.7(4) . . ?
C5B C6B C1B 119.5(3) . . ?
C5B C6B C7B 117.4(3) . . ?
C1B C6B C7B 123.0(3) . . ?
O2B C7B N1B 122.3(3) . . ?
O2B C7B C6B 118.3(3) . . ?
N1B C7B C6B 119.3(3) . . ?
N2B C8B O3B 122.3(3) . . ?
N2B C8B C9B 119.5(3) . . ?
O3B C8B C9B 118.1(3) . . ?
C8B C9B C10B 113.5(4) . . ?
N3B C11B C12B 126.4(6) . . ?
C13B C12B C11B 118.4(6) . . ?
C12B C13B C14B 119.2(5) . . ?
C12B C13B C16B 122.1(6) . . ?
C14B C13B C16B 118.4(7) . . ?
C15B C14B C13B 116.5(6) . . ?
N3B C15B C14B 122.2(5) . . ?
C16C C16B C13B 116.6(6) 3_544 . ?
O1C Mn3C O3C 171.24(10) . . ?
O1C Mn3C N1C 90.93(11) . . ?
O3C Mn3C N1C 80.31(11) . . ?
O1C Mn3C O2B 95.20(10) . . ?
O3C Mn3C O2B 93.55(10) . . ?
N1C Mn3C O2B 173.36(11) . . ?
O1C Mn3C N2B 96.30(11) . . ?
O3C Mn3C N2B 85.46(11) . . ?
N1C Mn3C N2B 101.69(11) . . ?
O2B Mn3C N2B 75.14(10) . . ?
O1C Mn3C N3C 92.55(12) . . ?
O3C Mn3C N3C 88.01(11) . . ?
N1C Mn3C N3C 92.73(11) . . ?
O2B Mn3C N3C 89.55(10) . . ?
N2B Mn3C N3C 162.91(10) . . ?
C1C O1C Mn3C 128.7(2) . . ?
C7C O2C Mn1A 120.1(2) . 13_655 ?
C8C O3C Mn3C 112.6(2) . . ?
C7C N1C N2C 114.3(3) . . ?
C7C N1C Mn3C 131.4(2) . . ?
N2C N1C Mn3C 114.4(2) . . ?
C8C N2C N1C 109.5(3) . . ?
C8C N2C Mn1A 140.6(3) . 13_655 ?
N1C N2C Mn1A 108.94(19) . 13_655 ?
C11C N3C C15C 116.4(3) . . ?
C11C N3C Mn3C 121.6(2) . . ?
C15C N3C Mn3C 121.7(3) . . ?
O1C C1C C2C 116.4(3) . . ?
O1C C1C C6C 125.1(3) . . ?
C2C C1C C6C 118.5(3) . . ?
C3C C2C C1C 121.2(3) . . ?
C4C C3C C2C 120.5(4) . . ?
C3C C4C C5C 119.9(3) . . ?
C4C C5C C6C 121.1(3) . . ?
C1C C6C C5C 118.8(3) . . ?
C1C C6C C7C 123.1(3) . . ?
C5C C6C C7C 118.2(3) . . ?
O2C C7C N1C 121.1(3) . . ?
O2C C7C C6C 119.5(3) . . ?
N1C C7C C6C 119.4(3) . . ?
O3C C8C N2C 122.8(3) . . ?
O3C C8C C9C 117.3(3) . . ?
N2C C8C C9C 119.9(3) . . ?
C8C C9C C10C 105.7(5) . . ?
N3C C11C C12C 123.6(4) . . ?
C13C C12C C11C 120.0(4) . . ?
C12C C13C C14C 117.5(4) . . ?
C12C C13C C16C 121.5(5) . . ?
C14C C13C C16C 121.0(4) . . ?
C15C C14C C13C 118.8(4) . . ?
N3C C15C C14C 123.6(4) . . ?
C16B C16C C13C 112.7(5) 4 . ?
C2D N1D C1D 122.8(10) . . ?
C2D N1D C3D 121.8(9) . . ?
C1D N1D C3D 115.4(9) . . ?
O1D C1D N1D 125.2(13) . . ?
C4D N2D C6D 131.6(13) . . ?
C4D N2D C5D 92.5(18) . . ?
C6D N2D C5D 129(2) . . ?
N2D C4D O2D 115(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
Mn1A O1A 1.860(3) . ?
Mn1A O3A 1.940(2) . ?
Mn1A N1A 1.951(3) . ?
Mn1A O2C 1.973(2) 13_655 ?
Mn1A N2C 2.243(3) 13_655 ?
Mn1A O4A 2.256(3) . ?
O1A C1A 1.302(5) . ?
O2A C7A 1.300(4) . ?
O2A Mn2B 1.985(3) . ?
O3A C8A 1.313(4) . ?
O4A C11A 1.242(6) . ?
N1A C7A 1.313(5) . ?
N1A N2A 1.408(4) . ?
N2A C8A 1.307(4) . ?
N2A Mn2B 2.260(3) . ?
N3A C11A 1.333(6) . ?
N3A C12A 1.394(7) . ?
N3A C13A 1.454(8) . ?
C1A C2A 1.404(6) . ?
C1A C6A 1.431(6) . ?
C2A C3A 1.359(8) . ?
C3A C4A 1.399(9) . ?
C4A C5A 1.411(7) . ?
C5A C6A 1.388(6) . ?
C6A C7A 1.464(5) . ?
C8A C9A 1.494(5) . ?
C9A C10A 1.514(6) . ?
Mn2B O1B 1.865(3) . ?
Mn2B O3B 1.938(2) . ?
Mn2B N1B 1.951(3) . ?
Mn2B N3B 2.286(3) . ?
O1B C1B 1.335(5) . ?
O2B C7B 1.279(4) . ?
O2B Mn3C 1.992(2) . ?
O3B C8B 1.306(4) . ?
N1B C7B 1.316(4) . ?
N1B N2B 1.420(4) . ?
N2B C8B 1.297(4) . ?
N2B Mn3C 2.252(3) . ?
N3B C11B 1.298(6) . ?
N3B C15B 1.351(6) . ?
C1B C6B 1.407(5) . ?
C1B C2B 1.410(5) . ?
C2B C3B 1.348(7) . ?
C3B C4B 1.411(6) . ?
C4B C5B 1.384(5) . ?
C5B C6B 1.394(5) . ?
C6B C7B 1.489(5) . ?
C8B C9B 1.499(5) . ?
C9B C10B 1.519(7) . ?
C11B C12B 1.387(7) . ?
C12B C13B 1.299(9) . ?
C13B C14B 1.473(9) . ?
C13B C16B 1.555(7) . ?
C14B C15B 1.394(7) . ?
C16B C16C 1.377(9) 3_544 ?
Mn3C O1C 1.863(2) . ?
Mn3C O3C 1.936(2) . ?
Mn3C N1C 1.945(3) . ?
Mn3C N3C 2.283(3) . ?
O1C C1C 1.337(4) . ?
O2C C7C 1.287(4) . ?
O2C Mn1A 1.973(2) 13_655 ?
O3C C8C 1.303(4) . ?
N1C C7C 1.324(4) . ?
N1C N2C 1.422(4) . ?
N2C C8C 1.309(4) . ?
N2C Mn1A 2.243(3) 13_655 ?
N3C C11C 1.332(5) . ?
N3C C15C 1.331(5) . ?
C1C C2C 1.399(5) . ?
C1C C6C 1.410(5) . ?
C2C C3C 1.385(5) . ?
C3C C4C 1.366(5) . ?
C4C C5C 1.380(5) . ?
C5C C6C 1.412(5) . ?
C6C C7C 1.471(5) . ?
C8C C9C 1.472(6) . ?
C9C C10C 1.694(12) . ?
C11C C12C 1.372(6) . ?
C12C C13C 1.359(6) . ?
C13C C14C 1.390(7) . ?
C13C C16C 1.525(7) . ?
C14C C15C 1.382(6) . ?
C16C C16B 1.377(9) 4 ?
O1D C1D 1.252(11) . ?
N1D C2D 1.322(11) . ?
N1D C1D 1.343(11) . ?
N1D C3D 1.404(10) . ?
O2D C4D 1.278(19) . ?
N2D C4D 1.253(16) . ?
N2D C6D 1.285(12) . ?
N2D C5D 1.87(5) . ?
