#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300918.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_4300918
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                   40.2119(19)
_cell_length_b                   40.2119(19)
_cell_length_c                   17.7703(12)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.01
_cell_volume                     28735(3)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88008
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         17350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.691
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                6453
_reflns_number_total             17350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0486872si20040917_062524_05.cif
_cod_data_source_block           complex11
_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               4300918
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 0.960467(9) 1.034535(11) 1.24957(2) 0.05528(13) Uani 1 1 d . . .
O1A O 0.95143(5) 1.07559(5) 1.29229(11) 0.0746(6) Uani 1 1 d . . .
O2A O 0.88479(4) 1.06586(4) 1.10732(9) 0.0486(4) Uani 1 1 d . . .
O3A O 0.96314(4) 0.99268(4) 1.19744(10) 0.0545(5) Uani 1 1 d . . .
N1A N 0.92433(5) 1.04010(5) 1.17891(11) 0.0460(5) Uani 1 1 d . . .
N2A N 0.91896(5) 1.01247(5) 1.13127(12) 0.0522(6) Uani 1 1 d . . .
N3A N 0.92916(6) 1.00828(8) 1.33812(14) 0.0821(8) Uani 1 1 d . . .
C1A C 0.92839(7) 1.09835(8) 1.27507(17) 0.0695(9) Uani 1 1 d . . .
C2A C 0.92591(9) 1.12581(10) 1.3208(2) 0.0965(12) Uani 1 1 d . . .
H2A H 0.9408 1.1281 1.3620 0.116 Uiso 1 1 calc R . .
C3A C 0.90274(11) 1.14973(10) 1.3088(2) 0.1171(14) Uani 1 1 d . . .
H3A H 0.9018 1.1683 1.3417 0.140 Uiso 1 1 calc R . .
C4A C 0.88031(9) 1.14773(8) 1.2495(2) 0.1044(13) Uani 1 1 d . . .
H4A H 0.8639 1.1644 1.2421 0.125 Uiso 1 1 calc R . .
C5A C 0.88277(7) 1.12036(7) 1.20111(18) 0.0688(9) Uani 1 1 d . . .
H5A H 0.8683 1.1189 1.1589 0.083 Uiso 1 1 calc R . .
C6A C 0.90564(7) 1.09553(7) 1.21339(16) 0.0559(7) Uani 1 1 d . . .
C7A C 0.90506(6) 1.06588(7) 1.16281(15) 0.0466(7) Uani 1 1 d . . .
C8A C 0.94005(6) 0.98925(7) 1.14568(16) 0.0523(7) Uani 1 1 d . . .
C9A C 0.93824(7) 0.95735(7) 1.10397(18) 0.0785(9) Uani 1 1 d . . .
H9A1 H 0.9566 0.9561 1.0678 0.118 Uiso 1 1 calc R . .
H9A2 H 0.9170 0.9560 1.0770 0.118 Uiso 1 1 calc R . .
H9A3 H 0.9399 0.9388 1.1395 0.118 Uiso 1 1 calc R . .
C10A C 0.89900(9) 1.01886(10) 1.35706(19) 0.1011(12) Uani 1 1 d . . .
H10A H 0.8912 1.0395 1.3377 0.121 Uiso 1 1 calc R . .
C11A C 0.87848(9) 1.00033(13) 1.4049(2) 0.1381(18) Uani 1 1 d . . .
H11A H 0.8569 1.0087 1.4161 0.166 Uiso 1 1 calc R . .
C12A C 0.88738(12) 0.97253(16) 1.4343(3) 0.163(2) Uani 1 1 d . . .
C13A C 0.91914(13) 0.96080(14) 1.4145(3) 0.189(3) Uani 1 1 d . . .
H13A H 0.9271 0.9403 1.4341 0.227 Uiso 1 1 calc R . .
C14A C 0.93898(9) 0.97982(12) 1.3651(2) 0.1212(15) Uani 1 1 d . . .
H14A H 0.9602 0.9716 1.3511 0.145 Uiso 1 1 calc R . .
C15A C 0.86184(14) 0.95552(19) 1.4868(4) 0.269(5) Uani 1 1 d . . .
H15C H 0.8463 0.9725 1.5066 0.322 Uiso 1 1 calc R . .
H15D H 0.8487 0.9392 1.4574 0.322 Uiso 1 1 calc R . .
Mn1B Mn 0.886518(9) 1.028520(9) 1.03526(2) 0.04548(11) Uani 1 1 d . . .
O1B O 0.84850(4) 1.00817(4) 1.07062(9) 0.0517(4) Uani 1 1 d . . .
O2B O 0.88346(4) 0.94671(4) 0.89260(10) 0.0620(5) Uani 1 1 d . . .
O3B O 0.92741(4) 1.04357(4) 0.98982(10) 0.0565(5) Uani 1 1 d . . .
N1B N 0.89339(4) 0.99306(5) 0.96271(11) 0.0441(5) Uani 1 1 d . . .
N2B N 0.92364(5) 0.99472(5) 0.92302(12) 0.0542(6) Uani 1 1 d . . .
N3B N 0.85755(5) 1.05947(5) 0.94981(14) 0.0597(6) Uani 1 1 d . . .
C1B C 0.83106(6) 0.98287(6) 1.04097(15) 0.0466(6) Uani 1 1 d . . .
C2B C 0.80020(6) 0.97576(6) 1.07271(15) 0.0570(7) Uani 1 1 d . . .
H2B H 0.7928 0.9883 1.1148 0.068 Uiso 1 1 calc R . .
C3B C 0.78030(7) 0.95114(7) 1.04461(16) 0.0636(8) Uani 1 1 d . . .
H3B H 0.7591 0.9473 1.0664 0.076 Uiso 1 1 calc R . .
C4B C 0.79055(6) 0.93197(6) 0.98570(15) 0.0545(7) Uani 1 1 d . . .
H4B H 0.7767 0.9147 0.9671 0.065 Uiso 1 1 calc R . .
C5B C 0.82089(6) 0.93785(6) 0.95361(14) 0.0475(7) Uani 1 1 d . . .
H5B H 0.8280 0.9244 0.9126 0.057 Uiso 1 1 calc R . .
C6B C 0.84194(6) 0.96344(6) 0.98011(14) 0.0426(6) Uani 1 1 d . . .
C7B C 0.87404(6) 0.96768(6) 0.94345(15) 0.0467(7) Uani 1 1 d . . .
C8B C 0.93894(7) 1.02207(7) 0.94336(17) 0.0615(8) Uani 1 1 d . . .
C9B C 0.97396(7) 1.02872(8) 0.91297(19) 0.0984(12) Uani 1 1 d . . .
H9B1 H 0.9798 1.0116 0.8760 0.148 Uiso 1 1 calc R . .
H9B2 H 0.9900 1.0282 0.9546 0.148 Uiso 1 1 calc R . .
H9B3 H 0.9746 1.0507 0.8890 0.148 Uiso 1 1 calc R . .
C10B C 0.83430(8) 1.08020(7) 0.97103(17) 0.0750(9) Uani 1 1 d . . .
H10B H 0.8292 1.0817 1.0231 0.090 Uiso 1 1 calc R . .
C11B C 0.81720(10) 1.09966(10) 0.9222(2) 0.1259(16) Uani 1 1 d . . .
H11B H 0.7996 1.1134 0.9398 0.151 Uiso 1 1 calc R . .
C12B C 0.82537(12) 1.09943(11) 0.8472(3) 0.1447(19) Uani 1 1 d . . .
C13B C 0.84936(11) 1.07710(11) 0.8247(2) 0.1423(19) Uani 1 1 d . . .
H13B H 0.8554 1.0755 0.7732 0.171 Uiso 1 1 calc R . .
C14B C 0.86430(9) 1.05729(8) 0.87682(19) 0.0946(12) Uani 1 1 d . . .
H14B H 0.8801 1.0413 0.8604 0.114 Uiso 1 1 calc R . .
C15B C 0.80893(17) 1.12538(14) 0.7903(3) 0.191(3) Uani 1 1 d . . .
H15A H 0.7928 1.1393 0.8182 0.229 Uiso 1 1 calc R . .
H15B H 0.8265 1.1402 0.7704 0.229 Uiso 1 1 calc R . .
Mn1C Mn 0.924312(9) 0.955473(10) 0.83386(3) 0.05953(14) Uani 1 1 d . . .
O1C O 0.90173(4) 0.98294(5) 0.76704(13) 0.0750(6) Uani 1 1 d . . .
O2C O 1.00132(4) 0.97803(5) 0.68671(9) 0.0707(6) Uani 1 1 d . . .
O3C O 0.95445(4) 0.92943(4) 0.89562(10) 0.0610(5) Uani 1 1 d . . .
O4C O 0.91292(5) 0.90834(6) 0.77211(17) 0.1037(10) Uani 1 1 d . . .
N1C N 0.96546(5) 0.96280(5) 0.77991(13) 0.0514(6) Uani 1 1 d . . .
N2C N 0.99381(5) 0.94759(5) 0.81250(12) 0.0490(5) Uani 1 1 d . . .
N3C N 0.90420(17) 0.85333(15) 0.7607(6) 0.280(4) Uani 1 1 d . . .
C1C C 0.91220(8) 0.99717(9) 0.7065(2) 0.0789(10) Uani 1 1 d . . .
C2C C 0.88929(10) 1.01680(11) 0.6673(3) 0.1140(14) Uani 1 1 d . . .
H2C H 0.8676 1.0198 0.6876 0.137 Uiso 1 1 calc R . .
C3C C 0.89715(13) 1.03158(13) 0.6014(4) 0.158(2) Uani 1 1 d . . .
H3C H 0.8809 1.0446 0.5762 0.190 Uiso 1 1 calc R . .
C4C C 0.92883(13) 1.02800(12) 0.5694(3) 0.1465(18) Uani 1 1 d . . .
H4C H 0.9339 1.0375 0.5218 0.176 Uiso 1 1 calc R . .
C5C C 0.95254(9) 1.01016(11) 0.6095(2) 0.1167(14) Uani 1 1 d . . .
H5C H 0.9745 1.0087 0.5901 0.140 Uiso 1 1 calc R . .
C6C C 0.94523(8) 0.99454(8) 0.6768(2) 0.0786(9) Uani 1 1 d . . .
C7C C 0.97203(7) 0.97778(7) 0.71649(17) 0.0595(8) Uani 1 1 d . . .
C8C C 0.98574(6) 0.93068(6) 0.87195(16) 0.0478(7) Uani 1 1 d . . .
C9C C 1.01035(6) 0.91148(6) 0.91519(15) 0.0629(8) Uani 1 1 d . . .
H9C1 H 1.0156 0.9232 0.9620 0.094 Uiso 1 1 calc R . .
H9C2 H 1.0307 0.9089 0.8853 0.094 Uiso 1 1 calc R . .
H9C3 H 1.0012 0.8895 0.9270 0.094 Uiso 1 1 calc R . .
C10C C 0.91502(15) 0.88329(13) 0.7918(4) 0.193(3) Uani 1 1 d . . .
H10C H 0.9262 0.8811 0.8386 0.231 Uiso 1 1 calc R . .
C11C C 0.88542(17) 0.8465(3) 0.7171(7) 0.440(12) Uani 1 1 d . . .
H11C H 0.8892 0.8596 0.6716 0.659 Uiso 1 1 calc R . .
H11D H 0.8630 0.8509 0.7364 0.659 Uiso 1 1 calc R . .
H11E H 0.8875 0.8228 0.7052 0.659 Uiso 1 1 calc R . .
C12C C 0.9143(4) 0.8191(2) 0.8090(6) 0.524(12) Uani 1 1 d . . .
H12A H 0.8982 0.8158 0.8497 0.786 Uiso 1 1 calc R . .
H12B H 0.9366 0.8217 0.8304 0.786 Uiso 1 1 calc R . .
H12C H 0.9140 0.7999 0.7753 0.786 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 170.92(8) . . ?
O1A Mn1A N1A 90.89(9) . . ?
O3A Mn1A N1A 80.24(8) . . ?
O1A Mn1A O2C 98.38(8) . 9_777 ?
O3A Mn1A O2C 90.49(8) . 9_777 ?
N1A Mn1A O2C 170.72(9) . 9_777 ?
O1A Mn1A N2C 94.37(8) . 9_777 ?
O3A Mn1A N2C 89.87(7) . 9_777 ?
N1A Mn1A N2C 104.92(8) . 9_777 ?
O2C Mn1A N2C 74.24(8) 9_777 9_777 ?
O1A Mn1A N3A 91.23(10) . . ?
O3A Mn1A N3A 87.60(9) . . ?
N1A Mn1A N3A 94.99(9) . . ?
O2C Mn1A N3A 85.14(9) 9_777 . ?
N2C Mn1A N3A 159.20(9) 9_777 . ?
C1A O1A Mn1A 130.66(18) . . ?
C7A O2A Mn1B 118.56(16) . . ?
C8A O3A Mn1A 112.90(15) . . ?
C7A N1A N2A 113.3(2) . . ?
C7A N1A Mn1A 132.07(18) . . ?
N2A N1A Mn1A 114.39(15) . . ?
C8A N2A N1A 110.5(2) . . ?
C8A N2A Mn1B 138.03(19) . . ?
N1A N2A Mn1B 108.56(14) . . ?
C14A N3A C10A 117.7(3) . . ?
C14A N3A Mn1A 119.7(2) . . ?
C10A N3A Mn1A 122.1(2) . . ?
O1A C1A C2A 117.7(3) . . ?
O1A C1A C6A 124.3(3) . . ?
C2A C1A C6A 118.0(3) . . ?
C3A C2A C1A 121.7(3) . . ?
C2A C3A C4A 121.7(3) . . ?
C3A C4A C5A 117.7(3) . . ?
C6A C5A C4A 121.4(3) . . ?
C5A C6A C1A 119.4(3) . . ?
C5A C6A C7A 118.3(3) . . ?
C1A C6A C7A 122.3(3) . . ?
O2A C7A N1A 122.6(2) . . ?
O2A C7A C6A 118.3(2) . . ?
N1A C7A C6A 119.0(2) . . ?
N2A C8A O3A 121.9(2) . . ?
N2A C8A C9A 119.7(3) . . ?
O3A C8A C9A 118.4(2) . . ?
N3A C10A C11A 121.4(4) . . ?
C12A C11A C10A 123.1(4) . . ?
C11A C12A C13A 116.3(4) . . ?
C11A C12A C15A 116.4(5) . . ?
C13A C12A C15A 127.3(5) . . ?
C12A C13A C14A 119.2(4) . . ?
N3A C14A C13A 122.3(4) . . ?
C15B C15A C12A 112.2(5) 4_465 . ?
O1B Mn1B O3B 171.20(7) . . ?
O1B Mn1B N1B 91.04(8) . . ?
O3B Mn1B N1B 80.29(7) . . ?
O1B Mn1B O2A 95.01(7) . . ?
O3B Mn1B O2A 93.61(7) . . ?
N1B Mn1B O2A 173.62(7) . . ?
O1B Mn1B N2A 95.47(7) . . ?
O3B Mn1B N2A 85.01(7) . . ?
N1B Mn1B N2A 102.18(8) . . ?
O2A Mn1B N2A 75.28(7) . . ?
O1B Mn1B N3B 92.61(8) . . ?
O3B Mn1B N3B 89.17(8) . . ?
N1B Mn1B N3B 91.79(8) . . ?
O2A Mn1B N3B 89.94(8) . . ?
N2A Mn1B N3B 163.70(8) . . ?
C1B O1B Mn1B 129.44(15) . . ?
C7B O2B Mn1C 119.73(15) . . ?
C8B O3B Mn1B 111.48(16) . . ?
C7B N1B N2B 114.43(19) . . ?
C7B N1B Mn1B 130.70(17) . . ?
N2B N1B Mn1B 114.87(14) . . ?
C8B N2B N1B 107.9(2) . . ?
C8B N2B Mn1C 141.40(19) . . ?
N1B N2B Mn1C 109.38(13) . . ?
C10B N3B C14B 118.0(3) . . ?
C10B N3B Mn1B 121.4(2) . . ?
C14B N3B Mn1B 120.64(19) . . ?
O1B C1B C2B 117.5(2) . . ?
O1B C1B C6B 124.1(2) . . ?
C2B C1B C6B 118.4(2) . . ?
C3B C2B C1B 121.5(3) . . ?
C4B C3B C2B 120.9(3) . . ?
C3B C4B C5B 119.5(2) . . ?
C4B C5B C6B 121.4(2) . . ?
C1B C6B C5B 118.4(2) . . ?
C1B C6B C7B 123.8(2) . . ?
C5B C6B C7B 117.9(2) . . ?
O2B C7B N1B 120.7(2) . . ?
O2B C7B C6B 119.7(2) . . ?
N1B C7B C6B 119.6(2) . . ?
O3B C8B N2B 125.0(2) . . ?
O3B C8B C9B 116.2(2) . . ?
N2B C8B C9B 118.7(3) . . ?
N3B C10B C11B 123.1(3) . . ?
C10B C11B C12B 119.7(3) . . ?
C11B C12B C13B 117.0(3) . . ?
C11B C12B C15B 120.7(4) . . ?
C13B C12B C15B 122.2(4) . . ?
C14B C13B C12B 119.6(3) . . ?
N3B C14B C13B 122.4(3) . . ?
C15A C15B C12B 113.1(6) 3_654 . ?
O1C Mn1C N1C 90.61(10) . . ?
O1C Mn1C O3C 170.60(8) . . ?
N1C Mn1C O3C 80.12(8) . . ?
O1C Mn1C O2B 92.14(9) . . ?
N1C Mn1C O2B 177.24(9) . . ?
O3C Mn1C O2B 97.13(8) . . ?
O1C Mn1C N2B 91.57(8) . . ?
N1C Mn1C N2B 104.71(8) . . ?
O3C Mn1C N2B 89.30(8) . . ?
O2B Mn1C N2B 75.04(7) . . ?
O1C Mn1C O4C 95.17(10) . . ?
N1C Mn1C O4C 93.50(9) . . ?
O3C Mn1C O4C 87.02(9) . . ?
O2B Mn1C O4C 86.43(8) . . ?
N2B Mn1C O4C 160.51(9) . . ?
C1C O1C Mn1C 129.6(2) . . ?
C7C O2C Mn1A 118.22(17) . 9_777 ?
C8C O3C Mn1C 113.08(17) . . ?
C10C O4C Mn1C 128.4(4) . . ?
C7C N1C N2C 112.9(2) . . ?
C7C N1C Mn1C 132.2(2) . . ?
N2C N1C Mn1C 114.81(17) . . ?
C8C N2C N1C 111.0(2) . . ?
C8C N2C Mn1A 140.09(18) . 9_777 ?
N1C N2C Mn1A 108.50(15) . 9_777 ?
C11C N3C C10C 134.4(14) . . ?
C11C N3C C12C 108.4(9) . . ?
C10C N3C C12C 115.6(10) . . ?
O1C C1C C2C 116.8(4) . . ?
O1C C1C C6C 125.2(3) . . ?
C2C C1C C6C 118.0(4) . . ?
C3C C2C C1C 121.7(4) . . ?
C2C C3C C4C 121.2(5) . . ?
C5C C4C C3C 117.9(4) . . ?
C6C C5C C4C 122.2(4) . . ?
C5C C6C C1C 118.8(3) . . ?
C5C C6C C7C 118.2(3) . . ?
C1C C6C C7C 122.9(3) . . ?
O2C C7C N1C 122.8(3) . . ?
O2C C7C C6C 118.3(3) . . ?
N1C C7C C6C 118.9(3) . . ?
N2C C8C O3C 121.0(2) . . ?
N2C C8C C9C 122.1(2) . . ?
O3C C8C C9C 116.9(2) . . ?
O4C C10C N3C 131.3(8) . . ?
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 1.853(2) . ?
Mn1A O3A 1.9242(17) . ?
Mn1A N1A 1.933(2) . ?
Mn1A O2C 1.9746(18) 9_777 ?
Mn1A N2C 2.261(2) 9_777 ?
Mn1A N3A 2.275(2) . ?
O1A C1A 1.338(3) . ?
O2A C7A 1.279(3) . ?
O2A Mn1B 1.9745(16) . ?
O3A C8A 1.314(3) . ?
N1A C7A 1.326(3) . ?
N1A N2A 1.413(2) . ?
N2A C8A 1.287(3) . ?
N2A Mn1B 2.243(2) . ?
N3A C14A 1.302(4) . ?
N3A C10A 1.329(4) . ?
C1A C2A 1.375(4) . ?
C1A C6A 1.432(4) . ?
C2A C3A 1.356(4) . ?
C3A C4A 1.389(5) . ?
C4A C5A 1.400(4) . ?
C5A C6A 1.375(3) . ?
C6A C7A 1.493(3) . ?
C8A C9A 1.483(3) . ?
C10A C11A 1.399(4) . ?
C11A C12A 1.285(5) . ?
C12A C13A 1.406(6) . ?
C12A C15A 1.547(6) . ?
C13A C14A 1.412(5) . ?
C15A C15B 1.240(6) 4_465 ?
Mn1B O1B 1.8444(16) . ?
Mn1B O3B 1.9292(17) . ?
Mn1B N1B 1.9422(19) . ?
Mn1B N3B 2.283(2) . ?
O1B C1B 1.343(3) . ?
O2B C7B 1.293(3) . ?
O2B Mn1C 1.9781(16) . ?
O3B C8B 1.282(3) . ?
N1B C7B 1.328(3) . ?
N1B N2B 1.408(2) . ?
N2B C8B 1.311(3) . ?
N2B Mn1C 2.237(2) . ?
N3B C10B 1.308(3) . ?
N3B C14B 1.328(3) . ?
C1B C2B 1.393(3) . ?
C1B C6B 1.404(3) . ?
C2B C3B 1.368(3) . ?
C3B C4B 1.364(3) . ?
C4B C5B 1.368(3) . ?
C5B C6B 1.413(3) . ?
C6B C7B 1.456(3) . ?
C8B C9B 1.532(3) . ?
C10B C11B 1.355(4) . ?
C11B C12B 1.374(5) . ?
C12B C13B 1.377(5) . ?
C12B C15B 1.596(5) . ?
C13B C14B 1.361(4) . ?
C15B C15A 1.240(6) 3_654 ?
Mn1C O1C 1.859(2) . ?
Mn1C N1C 1.935(2) . ?
Mn1C O3C 1.9419(18) . ?
Mn1C O4C 2.238(2) . ?
O1C C1C 1.289(4) . ?
O2C C7C 1.291(3) . ?
O2C Mn1A 1.9746(18) 9_777 ?
O3C C8C 1.328(3) . ?
O4C C10C 1.069(6) . ?
N1C C7C 1.305(3) . ?
N1C N2C 1.417(3) . ?
N2C C8C 1.297(3) . ?
N2C Mn1A 2.261(2) 9_777 ?
N3C C11C 1.117(11) . ?
N3C C10C 1.394(5) . ?
N3C C12C 1.671(14) . ?
C1C C2C 1.399(5) . ?
C1C C6C 1.433(4) . ?
C2C C3C 1.352(5) . ?
C3C C4C 1.402(6) . ?
C4C C5C 1.390(5) . ?
C5C C6C 1.382(4) . ?
C6C C7C 1.453(4) . ?
C8C C9C 1.472(3) . ?
