#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101378.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_7101378
loop_
_publ_author_name
'Myoung Soo Lah.'
'Rohith P. John'
'Kyungjin Lee.'
'Dohyun Moon.'
'Jaejoon Park.'
_publ_section_title
;
Encapsulation of a guest molecule in a strained form:
An extended 36-membered dodecanuclear manganese metallamacrocycle that
accommodates a cyclooctane in the S4 symmetry conformation
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b607675k
_journal_year                    2006
_chemical_formula_sum            'C188 H244 Mn12 N24 O48'
_chemical_formula_weight         4267.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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            2
_cell_length_a                   27.073(2)
_cell_length_b                   27.073(2)
_cell_length_c                   18.909(3)
_cell_measurement_reflns_used    7906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.28
_cell_volume                     13860(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.1a, 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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73193
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7021
_exptl_absorpt_correction_T_min  0.5280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          1.25
_exptl_crystal_size_mid          0.88
_exptl_crystal_size_min          0.65
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         16854
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0973P)²+49.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2515
_reflns_number_gt                12152
_reflns_number_total             16854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607675k.txt
_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      P4(2)/n
_cod_database_code               7101378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
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 0.56789(2) 0.02590(3) 0.27191(3) 0.03004(17) Uani 1 1 d . . .
O1A O 0.52700(12) 0.06055(12) 0.21056(17) 0.0350(7) Uani 1 1 d . . .
O2A O 0.67134(11) 0.08310(14) 0.13356(16) 0.0372(8) Uani 1 1 d . . .
O3A O 0.61951(11) -0.00424(14) 0.32700(16) 0.0366(7) Uani 1 1 d . . .
O4A O 0.57306(17) 0.09310(17) 0.3387(2) 0.0569(11) Uani 1 1 d . . .
H4OA H 0.570(3) 0.118(3) 0.316(5) 0.085 Uiso 1 1 d . . .
N1A N 0.62454(13) 0.04335(15) 0.21486(18) 0.0295(8) Uani 1 1 d . . .
N2A N 0.67046(13) 0.02818(15) 0.24379(18) 0.0319(8) Uani 1 1 d . . .
C1A C 0.53716(17) 0.08194(16) 0.1479(2) 0.0322(9) Uani 1 1 d . . .
C2A C 0.58500(17) 0.08771(19) 0.1199(2) 0.0352(10) Uani 1 1 d . . .
C3A C 0.5902(2) 0.1099(2) 0.0540(3) 0.0472(13) Uani 1 1 d . . .
H3A H 0.6224 0.1130 0.0345 0.057 Uiso 1 1 calc R . .
C4A C 0.5509(2) 0.1274(2) 0.0161(3) 0.0492(13) Uani 1 1 d . . .
H4A H 0.5555 0.1421 -0.0290 0.059 Uiso 1 1 calc R . .
C5A C 0.5043(2) 0.1231(2) 0.0454(3) 0.0452(12) Uani 1 1 d . . .
H5A H 0.4765 0.1356 0.0204 0.054 Uiso 1 1 calc R . .
C6A C 0.49760(19) 0.1011(2) 0.1098(3) 0.0424(11) Uani 1 1 d . . .
H6A H 0.4652 0.0988 0.1289 0.051 Uiso 1 1 calc R . .
C7A C 0.62907(16) 0.07081(17) 0.1576(2) 0.0304(9) Uani 1 1 d . . .
C8A C 0.66350(16) 0.00343(18) 0.3010(2) 0.0324(9) Uani 1 1 d . . .
C9A C 0.70695(16) -0.01805(19) 0.3391(2) 0.0347(10) Uani 1 1 d . . .
H9A H 0.7369 -0.0143 0.3086 0.042 Uiso 1 1 calc R . .
C10A C 0.6990(3) -0.0727(3) 0.3539(5) 0.0693(19) Uani 1 1 d . . .
H10A H 0.6968 -0.0909 0.3086 0.083 Uiso 1 1 calc R . .
H10B H 0.6675 -0.0773 0.3797 0.083 Uiso 1 1 calc R . .
C11A C 0.7423(3) -0.0939(3) 0.3986(5) 0.083(2) Uani 1 1 d . . .
H11A H 0.7342 -0.1282 0.4125 0.100 Uiso 1 1 calc R . .
H11B H 0.7724 -0.0950 0.3690 0.100 Uiso 1 1 calc R . .
C12A C 0.7525(3) -0.0653(4) 0.4616(4) 0.080(2) Uani 1 1 d . . .
H12A H 0.7824 -0.0787 0.4847 0.097 Uiso 1 1 calc R . .
H12B H 0.7246 -0.0692 0.4950 0.097 Uiso 1 1 calc R . .
C13A C 0.7599(2) -0.0129(3) 0.4477(3) 0.0581(16) Uani 1 1 d . . .
H13A H 0.7901 -0.0084 0.4189 0.070 Uiso 1 1 calc R . .
H13B H 0.7646 0.0048 0.4930 0.070 Uiso 1 1 calc R . .
C14A C 0.71612(19) 0.0085(2) 0.4091(3) 0.0470(13) Uani 1 1 d . . .
H14A H 0.7220 0.0440 0.3999 0.056 Uiso 1 1 calc R . .
H14B H 0.6864 0.0056 0.4392 0.056 Uiso 1 1 calc R . .
C15A C 0.5820(4) 0.0982(4) 0.4114(4) 0.114(4) Uani 1 1 d . . .
H15A H 0.5626 0.0737 0.4375 0.171 Uiso 1 1 calc R . .
H15B H 0.5726 0.1314 0.4267 0.171 Uiso 1 1 calc R . .
H15C H 0.6173 0.0929 0.4209 0.171 Uiso 1 1 calc R . .
Mn1B Mn 0.72901(2) 0.07688(3) 0.19638(3) 0.03207(18) Uani 1 1 d . . .
O1B O 0.70727(12) 0.12807(13) 0.25376(18) 0.0377(7) Uani 1 1 d . . .
O2B O 0.84352(10) 0.08154(12) 0.34236(14) 0.0286(6) Uani 1 1 d . . .
O3B O 0.76210(12) 0.02502(14) 0.14528(16) 0.0377(8) Uani 1 1 d . . .
O4B O 0.76150(14) 0.13155(15) 0.1176(2) 0.0489(9) Uani 1 1 d . . .
N1B N 0.78783(12) 0.06887(15) 0.25445(18) 0.0285(7) Uani 1 1 d . . .
N2B N 0.82159(13) 0.03344(15) 0.23009(18) 0.0305(8) Uani 1 1 d . . .
C1B C 0.72402(17) 0.14182(19) 0.3173(2) 0.0345(10) Uani 1 1 d . . .
C2B C 0.76878(16) 0.12693(17) 0.3475(2) 0.0302(9) Uani 1 1 d . . .
C3B C 0.78303(19) 0.14673(18) 0.4127(2) 0.0373(10) Uani 1 1 d . . .
H3B H 0.8135 0.1368 0.4330 0.045 Uiso 1 1 calc R . .
C4B C 0.7542(2) 0.1799(2) 0.4477(3) 0.0467(12) Uani 1 1 d . . .
H4B H 0.7650 0.1938 0.4911 0.056 Uiso 1 1 calc R . .
C5B C 0.7086(2) 0.1931(2) 0.4190(3) 0.0485(13) Uani 1 1 d . . .
H5B H 0.6875 0.2149 0.4441 0.058 Uiso 1 1 calc R . .
C6B C 0.69452(19) 0.1747(2) 0.3552(3) 0.0449(12) Uani 1 1 d . . .
H6B H 0.6636 0.1845 0.3359 0.054 Uiso 1 1 calc R . .
C7B C 0.80138(16) 0.09133(16) 0.3133(2) 0.0284(9) Uani 1 1 d . . .
C8B C 0.80464(17) 0.01249(18) 0.1732(2) 0.0322(9) Uani 1 1 d . . .
C9B C 0.83326(19) -0.0273(2) 0.1386(2) 0.0407(11) Uani 1 1 d . . .
H9B H 0.8592 -0.0388 0.1725 0.049 Uiso 1 1 calc R . .
C10B C 0.8588(2) -0.0087(3) 0.0722(3) 0.0577(16) Uani 1 1 d . . .
H10C H 0.8337 0.0028 0.0379 0.069 Uiso 1 1 calc R . .
H10D H 0.8802 0.0197 0.0843 0.069 Uiso 1 1 calc R . .
C11B C 0.8895(3) -0.0487(3) 0.0390(4) 0.077(2) Uani 1 1 d . . .
H11C H 0.9052 -0.0358 -0.0045 0.092 Uiso 1 1 calc R . .
H11D H 0.9160 -0.0585 0.0722 0.092 Uiso 1 1 calc R . .
C12B C 0.8596(3) -0.0922(3) 0.0212(4) 0.087(3) Uani 1 1 d . . .
H12C H 0.8817 -0.1188 0.0041 0.104 Uiso 1 1 calc R . .
H12D H 0.8367 -0.0836 -0.0177 0.104 Uiso 1 1 calc R . .
C13B C 0.8290(4) -0.1119(3) 0.0857(5) 0.092(3) Uani 1 1 d . . .
H13C H 0.8061 -0.1381 0.0694 0.111 Uiso 1 1 calc R . .
H13D H 0.8517 -0.1266 0.1209 0.111 Uiso 1 1 calc R . .
C14B C 0.8002(3) -0.0717(2) 0.1196(3) 0.0579(15) Uani 1 1 d . . .
H14C H 0.7844 -0.0845 0.1631 0.069 Uiso 1 1 calc R . .
H14D H 0.7738 -0.0608 0.0870 0.069 Uiso 1 1 calc R . .
C15B C 0.8121(3) 0.1333(4) 0.1014(5) 0.102(3) Uani 1 1 d . . .
H15D H 0.8314 0.1293 0.1448 0.152 Uiso 1 1 calc R . .
H15E H 0.8199 0.1653 0.0797 0.152 Uiso 1 1 calc R . .
H15F H 0.8202 0.1067 0.0682 0.152 Uiso 1 1 calc R . .
Mn1C Mn 0.89360(2) 0.04473(2) 0.28871(3) 0.02743(16) Uani 1 1 d . . .
O1C O 0.90767(12) 0.09842(12) 0.23102(16) 0.0341(7) Uani 1 1 d . . .
O2C O 1.00657(12) -0.01321(11) 0.16567(15) 0.0307(6) Uani 1 1 d . . .
O3C O 0.88985(12) -0.01610(12) 0.34185(15) 0.0323(7) Uani 1 1 d . . .
O4C O 0.94787(15) 0.07466(15) 0.3666(2) 0.0467(9) Uani 1 1 d . . .
H4OC H 0.968(3) 0.095(3) 0.349(4) 0.070 Uiso 1 1 d . . .
N1C N 0.94312(13) 0.00584(14) 0.24027(18) 0.0282(7) Uani 1 1 d . . .
N2C N 0.95272(15) -0.04083(13) 0.26968(19) 0.0315(8) Uani 1 1 d . . .
C1C C 0.93555(18) 0.10113(19) 0.1738(3) 0.0374(10) Uani 1 1 d . . .
C2C C 0.96608(16) 0.06224(19) 0.1488(2) 0.0356(10) Uani 1 1 d . . .
C3C C 0.9935(2) 0.0694(2) 0.0865(3) 0.0501(14) Uani 1 1 d . . .
H3C H 1.0144 0.0437 0.0696 0.060 Uiso 1 1 calc R . .
C4C C 0.9906(3) 0.1129(3) 0.0500(4) 0.081(3) Uani 1 1 d . . .
H4C H 1.0094 0.1171 0.0080 0.097 Uiso 1 1 calc R . .
C5C C 0.9603(3) 0.1512(3) 0.0740(4) 0.082(3) Uani 1 1 d . . .
H5C H 0.9583 0.1813 0.0483 0.099 Uiso 1 1 calc R . .
C6C C 0.9332(3) 0.1451(3) 0.1349(3) 0.0655(19) Uani 1 1 d . . .
H6C H 0.9126 0.1712 0.1509 0.079 Uiso 1 1 calc R . .
C7C C 0.97218(16) 0.01606(17) 0.1858(2) 0.0293(9) Uani 1 1 d . . .
C8C C 0.92172(17) -0.04851(16) 0.3215(2) 0.0306(9) Uani 1 1 d . . .
C9C C 0.92600(19) -0.09800(18) 0.3595(3) 0.0378(10) Uani 1 1 d . . .
H9C H 0.9442 -0.1214 0.3280 0.045 Uiso 1 1 calc R . .
C10C C 0.9540(2) -0.09362(19) 0.4282(3) 0.0436(12) Uani 1 1 d . . .
H10E H 0.9366 -0.0704 0.4599 0.052 Uiso 1 1 calc R . .
H10F H 0.9874 -0.0802 0.4188 0.052 Uiso 1 1 calc R . .
C11C C 0.9585(3) -0.1437(2) 0.4642(3) 0.072(2) Uani 1 1 d . . .
H11E H 0.9783 -0.1662 0.4342 0.086 Uiso 1 1 calc R . .
H11F H 0.9760 -0.1398 0.5099 0.086 Uiso 1 1 calc R . .
C12C C 0.9082(3) -0.1660(3) 0.4770(4) 0.087(3) Uani 1 1 d . . .
H12E H 0.9121 -0.1997 0.4965 0.104 Uiso 1 1 calc R . .
H12F H 0.8903 -0.1458 0.5124 0.104 Uiso 1 1 calc R . .
C13C C 0.8784(3) -0.1684(3) 0.4103(5) 0.081(2) Uani 1 1 d . . .
H13E H 0.8447 -0.1803 0.4216 0.097 Uiso 1 1 calc R . .
H13F H 0.8937 -0.1926 0.3777 0.097 Uiso 1 1 calc R . .
C14C C 0.8747(2) -0.1192(2) 0.3735(4) 0.0647(18) Uani 1 1 d . . .
H14E H 0.8556 -0.0960 0.4033 0.078 Uiso 1 1 calc R . .
H14F H 0.8569 -0.1233 0.3281 0.078 Uiso 1 1 calc R . .
C15C C 0.9787(3) 0.0460(3) 0.4113(4) 0.0654(18) Uani 1 1 d . . .
H15G H 0.9596 0.0343 0.4520 0.098 Uiso 1 1 calc R . .
H15H H 1.0063 0.0664 0.4279 0.098 Uiso 1 1 calc R . .
H15I H 0.9916 0.0176 0.3849 0.098 Uiso 1 1 calc R . .
C1O C 0.7480(10) -0.1807(6) 0.2509(15) 0.139(9) Uiso 0.50 1 d PD A 1
C2O C 0.7854(12) -0.2131(11) 0.2039(12) 0.179(13) Uiso 0.50 1 d PD A 1
C12O C 0.7479(12) -0.2037(14) 0.2021(12) 0.25(2) Uiso 0.50 1 d PD B 2
C22O C 0.7963(8) -0.2003(8) 0.2502(17) 0.131(9) Uiso 0.50 1 d PD B 2
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
O1A Mn1A O3A 169.98(14) . .
O1A Mn1A N1A 90.05(15) . .
O3A Mn1A N1A 80.18(14) . .
O1A Mn1A O2C 93.48(14) . 8_646
O3A Mn1A O2C 96.26(13) . 8_646
N1A Mn1A O2C 176.42(14) . 8_646
O1A Mn1A O4A 88.79(17) . .
O3A Mn1A O4A 89.64(17) . .
N1A Mn1A O4A 93.85(16) . .
O2C Mn1A O4A 85.64(14) 8_646 .
O1A Mn1A N2C 91.86(14) . 8_646
O3A Mn1A N2C 92.99(15) . 8_646
N1A Mn1A N2C 106.13(15) . 8_646
O2C Mn1A N2C 74.37(13) 8_646 8_646
O4A Mn1A N2C 160.00(14) . 8_646
C1A O1A Mn1A 130.1(3) . .
C7A O2A Mn1B 118.3(3) . .
C8A O3A Mn1A 113.1(3) . .
C15A O4A Mn1A 130.4(6) . .
C7A N1A N2A 113.5(3) . .
C7A N1A Mn1A 132.0(3) . .
N2A N1A Mn1A 114.2(3) . .
C8A N2A N1A 110.3(4) . .
C8A N2A Mn1B 138.1(3) . .
N1A N2A Mn1B 107.1(3) . .
O1A C1A C6A 117.3(4) . .
O1A C1A C2A 124.5(4) . .
C6A C1A C2A 118.2(4) . .
C3A C2A C1A 118.5(4) . .
C3A C2A C7A 119.3(4) . .
C1A C2A C7A 122.2(4) . .
C4A C3A C2A 122.8(5) . .
C3A C4A C5A 118.1(5) . .
C6A C5A C4A 120.9(5) . .
C5A C6A C1A 121.4(5) . .
O2A C7A N1A 121.5(4) . .
O2A C7A C2A 118.5(4) . .
N1A C7A C2A 120.0(4) . .
N2A C8A O3A 122.2(4) . .
N2A C8A C9A 119.5(4) . .
O3A C8A C9A 118.3(4) . .
C8A C9A C10A 110.8(4) . .
C8A C9A C14A 111.2(4) . .
C10A C9A C14A 108.8(5) . .
C9A C10A C11A 110.6(6) . .
C12A C11A C10A 113.3(7) . .
C11A C12A C13A 113.4(7) . .
C12A C13A C14A 110.6(5) . .
C13A C14A C9A 111.6(5) . .
O1B Mn1B O3B 170.22(14) . .
O1B Mn1B N1B 90.74(15) . .
O3B Mn1B N1B 79.70(14) . .
O1B Mn1B O2A 92.13(15) . .
O3B Mn1B O2A 97.39(14) . .
N1B Mn1B O2A 176.95(15) . .
O1B Mn1B N2A 88.92(15) . .
O3B Mn1B N2A 95.76(15) . .
N1B Mn1B N2A 106.65(14) . .
O2A Mn1B N2A 74.43(13) . .
O1B Mn1B O4B 91.13(15) . .
O3B Mn1B O4B 88.05(15) . .
N1B Mn1B O4B 97.22(15) . .
O2A Mn1B O4B 81.71(14) . .
N2A Mn1B O4B 156.13(14) . .
C1B O1B Mn1B 128.7(3) . .
C7B O2B Mn1C 119.6(3) . .
C8B O3B Mn1B 113.3(3) . .
C15B O4B Mn1B 122.8(4) . .
C7B N1B N2B 114.2(3) . .
C7B N1B Mn1B 130.7(3) . .
N2B N1B Mn1B 115.1(3) . .
C8B N2B N1B 109.9(4) . .
C8B N2B Mn1C 140.2(3) . .
N1B N2B Mn1C 107.9(2) . .
O1B C1B C6B 116.4(4) . .
O1B C1B C2B 125.5(4) . .
C6B C1B C2B 118.0(4) . .
C3B C2B C1B 119.3(4) . .
C3B C2B C7B 118.5(4) . .
C1B C2B C7B 122.2(4) . .
C4B C3B C2B 121.5(5) . .
C3B C4B C5B 119.2(5) . .
C6B C5B C4B 119.9(5) . .
C5B C6B C1B 121.9(5) . .
O2B C7B N1B 120.6(4) . .
O2B C7B C2B 118.7(4) . .
N1B C7B C2B 120.7(4) . .
N2B C8B O3B 122.0(4) . .
N2B C8B C9B 119.9(4) . .
O3B C8B C9B 118.1(4) . .
C8B C9B C10B 111.2(5) . .
C8B C9B C14B 111.6(4) . .
C10B C9B C14B 109.3(4) . .
C11B C10B C9B 110.9(6) . .
C12B C11B C10B 111.7(6) . .
C11B C12B C13B 112.7(6) . .
C14B C13B C12B 111.4(7) . .
C13B C14B C9B 111.6(6) . .
O1C Mn1C O3C 169.63(14) . .
O1C Mn1C N1C 90.33(14) . .
O3C Mn1C N1C 79.56(14) . .
O1C Mn1C O2B 92.75(14) . .
O3C Mn1C O2B 97.32(13) . .
N1C Mn1C O2B 176.75(14) . .
O1C Mn1C O4C 88.18(15) . .
O3C Mn1C O4C 90.06(14) . .
N1C Mn1C O4C 93.08(15) . .
O2B Mn1C O4C 85.96(14) . .
O1C Mn1C N2B 89.70(14) . .
O3C Mn1C N2B 95.41(14) . .
N1C Mn1C N2B 106.94(14) . .
O2B Mn1C N2B 74.16(12) . .
O4C Mn1C N2B 159.88(14) . .
C1C O1C Mn1C 129.9(3) . .
C7C O2C Mn1A 118.8(3) . 7_666
C8C O3C Mn1C 112.9(3) . .
C15C O4C Mn1C 125.6(4) . .
C7C N1C N2C 112.7(4) . .
C7C N1C Mn1C 131.7(3) . .
N2C N1C Mn1C 115.5(3) . .
C8C N2C N1C 108.7(4) . .
C8C N2C Mn1A 140.8(3) . 7_666
N1C N2C Mn1A 108.5(3) . 7_666
O1C C1C C6C 116.8(4) . .
O1C C1C C2C 124.4(4) . .
C6C C1C C2C 118.8(5) . .
C3C C2C C1C 119.0(5) . .
C3C C2C C7C 117.7(4) . .
C1C C2C C7C 123.2(4) . .
C4C C3C C2C 120.7(5) . .
C3C C4C C5C 120.6(6) . .
C6C C5C C4C 119.8(6) . .
C5C C6C C1C 121.1(6) . .
O2C C7C N1C 122.2(4) . .
O2C C7C C2C 118.4(4) . .
N1C C7C C2C 119.3(4) . .
O3C C8C N2C 123.1(4) . .
O3C C8C C9C 120.6(4) . .
N2C C8C C9C 116.4(4) . .
C10C C9C C8C 112.0(4) . .
C10C C9C C14C 109.7(5) . .
C8C C9C C14C 110.1(5) . .
C9C C10C C11C 110.9(5) . .
C12C C11C C10C 110.7(6) . .
C13C C12C C11C 111.6(6) . .
C12C C13C C14C 112.7(7) . .
C13C C14C C9C 110.7(6) . .
C2O C1O C2O 111(2) 8_646 .
C1O C2O C1O 113.3(16) 7_666 .
C22O C12O C22O 110.2(17) 8_646 .
C12O C22O C12O 106(2) 7_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O1A 1.858(3) .
Mn1A O3A 1.925(3) .
Mn1A N1A 1.934(4) .
Mn1A O2C 1.964(3) 8_646
Mn1A O4A 2.219(4) .
Mn1A N2C 2.254(4) 8_646
O1A C1A 1.347(5) .
O2A C7A 1.275(5) .
O2A Mn1B 1.969(3) .
O3A C8A 1.305(5) .
O4A C15A 1.403(8) .
N1A C7A 1.320(6) .
N1A N2A 1.419(5) .
N2A C8A 1.287(6) .
N2A Mn1B 2.248(4) .
C1A C6A 1.391(7) .
C1A C2A 1.408(6) .
C2A C3A 1.391(7) .
C2A C7A 1.463(6) .
C3A C4A 1.366(7) .
C4A C5A 1.384(8) .
C5A C6A 1.368(8) .
C8A C9A 1.497(6) .
C9A C10A 1.521(8) .
C9A C14A 1.525(7) .
C10A C11A 1.554(10) .
C11A C12A 1.447(12) .
C12A C13A 1.457(11) .
C13A C14A 1.508(8) .
Mn1B O1B 1.856(3) .
Mn1B O3B 1.926(3) .
Mn1B N1B 1.946(3) .
Mn1B O4B 2.277(4) .
O1B C1B 1.336(6) .
O2B C7B 1.294(5) .
O2B Mn1C 1.965(3) .
O3B C8B 1.311(5) .
O4B C15B 1.404(8) .
N1B C7B 1.320(5) .
N1B N2B 1.403(5) .
N2B C8B 1.300(6) .
N2B Mn1C 2.263(4) .
C1B C6B 1.394(7) .
C1B C2B 1.400(6) .
C2B C3B 1.398(6) .
C2B C7B 1.458(6) .
C3B C4B 1.361(7) .
C4B C5B 1.394(8) .
C5B C6B 1.362(8) .
C8B C9B 1.479(6) .
C9B C10B 1.520(8) .
C9B C14B 1.542(8) .
C10B C11B 1.503(10) .
C11B C12B 1.468(12) .
C12B C13B 1.568(13) .
C13B C14B 1.482(10) .
Mn1C O1C 1.857(3) .
Mn1C O3C 1.932(3) .
Mn1C N1C 1.935(4) .
Mn1C O4C 2.232(4) .
O1C C1C 1.321(6) .
O2C C7C 1.280(5) .
O2C Mn1A 1.964(3) 7_666
O3C C8C 1.290(6) .
O4C C15C 1.420(8) .
N1C C7C 1.326(5) .
N1C N2C 1.405(5) .
N2C C8C 1.307(6) .
N2C Mn1A 2.254(4) 7_666
C1C C6C 1.401(8) .
C1C C2C 1.420(7) .
C2C C3C 1.406(7) .
C2C C7C 1.442(6) .
C3C C4C 1.367(8) .
C4C C5C 1.398(9) .
C5C C6C 1.375(9) .
C8C C9C 1.524(6) .
C9C C10C 1.508(7) .
C9C C14C 1.526(8) .
C10C C11C 1.523(8) .
C11C C12C 1.510(12) .
C12C C13C 1.499(12) .
C13C C14C 1.506(10) .
C1O C2O 1.569(11) 8_646
C1O C2O 1.607(17) .
C2O C1O 1.569(11) 7_666
C12O C22O 1.574(14) 8_646
C12O C22O 1.595(18) .
C22O C12O 1.574(14) 7_666
