#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101376.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_7101376
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            'C182 H238 Mn12 N24 O51'
_chemical_formula_weight         4237.24
_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                   27.0406(3)
_cell_length_b                   27.0406(3)
_cell_length_c                   18.7658(3)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.33
_cell_volume                     13721.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Protenum2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         'Bending Magnet (PAL)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54175
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 scale pack'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4394
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7500
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1059P)²+22.5871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                6793
_reflns_number_total             7500
_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.

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               7101376
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 0.56895(3) 0.02557(3) 0.27445(4) 0.0419(3) Uani 1 1 d . A .
O1A O 0.52704(11) 0.06060(12) 0.21327(16) 0.0459(8) Uani 1 1 d . . .
O2A O 0.67158(11) 0.08391(11) 0.13288(15) 0.0436(8) Uani 1 1 d . A .
O3A O 0.62136(11) -0.00545(12) 0.32839(16) 0.0460(8) Uani 1 1 d . A .
O4A O 0.57490(14) 0.09247(15) 0.34316(19) 0.0659(10) Uani 1 1 d . . .
N1A N 0.62519(13) 0.04388(14) 0.21620(19) 0.0402(9) Uani 1 1 d . . .
N2A N 0.67162(13) 0.02794(13) 0.24343(19) 0.0386(9) Uani 1 1 d . A .
C1A C 0.53665(17) 0.08256(17) 0.1509(2) 0.0430(12) Uani 1 1 d . A .
C2A C 0.58412(16) 0.08875(17) 0.1217(2) 0.0419(11) Uani 1 1 d . . .
C3A C 0.58976(18) 0.1123(2) 0.0554(3) 0.0578(14) Uani 1 1 d . A .
H3A H 0.6219 0.1156 0.0355 0.069 Uiso 1 1 calc R . .
C4A C 0.5498(2) 0.1304(2) 0.0191(3) 0.0663(16) Uani 1 1 d . . .
H4A H 0.5543 0.1466 -0.0254 0.080 Uiso 1 1 calc R A .
C5A C 0.50265(19) 0.1248(2) 0.0476(3) 0.0602(15) Uani 1 1 d . A .
H5A H 0.4748 0.1373 0.0225 0.072 Uiso 1 1 calc R . .
C6A C 0.49605(18) 0.10124(18) 0.1125(3) 0.0511(13) Uani 1 1 d . . .
H6A H 0.4636 0.0976 0.1312 0.061 Uiso 1 1 calc R A .
C7A C 0.62895(16) 0.07170(17) 0.1584(2) 0.0394(11) Uani 1 1 d . A .
C8A C 0.66519(17) 0.00238(17) 0.3012(2) 0.0395(11) Uani 1 1 d . . .
C9A C 0.70895(16) -0.02128(16) 0.3356(2) 0.0390(11) Uani 1 1 d . A .
H9A H 0.7386 -0.0166 0.3045 0.047 Uiso 1 1 calc R . .
C10A C 0.6997(2) -0.07671(19) 0.3458(4) 0.0716(17) Uani 1 1 d . . .
H10A H 0.6959 -0.0926 0.2986 0.086 Uiso 1 1 calc R A .
H10B H 0.6684 -0.0815 0.3725 0.086 Uiso 1 1 calc R . .
C11A C 0.7425(2) -0.1017(2) 0.3867(4) 0.085(2) Uani 1 1 d . A .
H11A H 0.7335 -0.1365 0.3968 0.102 Uiso 1 1 calc R . .
H11B H 0.7724 -0.1018 0.3562 0.102 Uiso 1 1 calc R . .
C12A C 0.7539(2) -0.0763(3) 0.4543(3) 0.0763(19) Uani 1 1 d . . .
H12A H 0.7261 -0.0811 0.4878 0.092 Uiso 1 1 calc R A .
H12B H 0.7837 -0.0917 0.4758 0.092 Uiso 1 1 calc R . .
C13A C 0.76283(18) -0.0229(2) 0.4451(3) 0.0589(15) Uani 1 1 d . A .
H13A H 0.7929 -0.0179 0.4159 0.071 Uiso 1 1 calc R . .
H13B H 0.7685 -0.0075 0.4922 0.071 Uiso 1 1 calc R . .
C14A C 0.71896(18) 0.0021(2) 0.4089(2) 0.0512(13) Uani 1 1 d . . .
H14A H 0.7260 0.0378 0.4030 0.061 Uiso 1 1 calc R A .
H14B H 0.6892 -0.0013 0.4393 0.061 Uiso 1 1 calc R . .
C15A C 0.5860(3) 0.0937(4) 0.4168(4) 0.102(3) Uani 0.865(12) 1 d P A 1
H15A H 0.5692 0.0663 0.4408 0.152 Uiso 0.865(12) 1 calc PR A 1
H15B H 0.5746 0.1252 0.4370 0.152 Uiso 0.865(12) 1 calc PR A 1
H15C H 0.6218 0.0907 0.4235 0.152 Uiso 0.865(12) 1 calc PR A 1
C25A C 0.5645(12) 0.1288(13) 0.3189(18) 0.035(10) Uiso 0.135(12) 1 d P A 2
H25A H 0.5613 0.1537 0.3565 0.053 Uiso 0.135(12) 1 calc PR A 2
H25B H 0.5328 0.1254 0.2939 0.053 Uiso 0.135(12) 1 calc PR A 2
H25C H 0.5901 0.1390 0.2851 0.053 Uiso 0.135(12) 1 calc PR A 2
Mn1B Mn 0.72971(2) 0.07771(3) 0.19600(4) 0.0392(3) Uani 1 1 d . . .
O1B O 0.70754(11) 0.12860(11) 0.25434(18) 0.0472(8) Uani 1 1 d . A .
O2B O 0.84441(11) 0.08204(11) 0.34361(15) 0.0386(7) Uani 1 1 d . A .
O3B O 0.76288(11) 0.02534(11) 0.14454(15) 0.0419(8) Uani 1 1 d . A .
O4B O 0.76213(12) 0.13202(13) 0.11710(18) 0.0562(9) Uani 1 1 d . A .
N1B N 0.78813(13) 0.06951(13) 0.25511(19) 0.0373(9) Uani 1 1 d . A .
N2B N 0.82196(13) 0.03282(13) 0.23032(18) 0.0369(9) Uani 1 1 d . . .
C1B C 0.72383(17) 0.14257(17) 0.3187(3) 0.0442(12) Uani 1 1 d . . .
C2B C 0.76937(17) 0.12740(15) 0.3485(2) 0.0407(11) Uani 1 1 d . A .
C3B C 0.78428(19) 0.14709(17) 0.4148(2) 0.0473(12) Uani 1 1 d . . .
H3B H 0.8152 0.1377 0.4346 0.057 Uiso 1 1 calc R A .
C4B C 0.7540(2) 0.18021(19) 0.4514(3) 0.0621(15) Uani 1 1 d . A .
H4B H 0.7642 0.1934 0.4960 0.075 Uiso 1 1 calc R . .
C5B C 0.7085(2) 0.1938(2) 0.4219(3) 0.0613(15) Uani 1 1 d . . .
H5B H 0.6877 0.2163 0.4467 0.074 Uiso 1 1 calc R A .
C6B C 0.69364(19) 0.17497(18) 0.3572(3) 0.0534(13) Uani 1 1 d . A .
H6B H 0.6623 0.1841 0.3384 0.064 Uiso 1 1 calc R . .
C7B C 0.80293(17) 0.09209(16) 0.3150(2) 0.0367(11) Uani 1 1 d . . .
C8B C 0.80452(17) 0.01188(17) 0.1735(2) 0.0405(11) Uani 1 1 d . A .
C9B C 0.83281(17) -0.02959(18) 0.1406(2) 0.0490(13) Uani 1 1 d . . .
H9B H 0.8585 -0.0407 0.1755 0.059 Uiso 1 1 calc R A .
C10B C 0.85925(19) -0.0137(2) 0.0717(3) 0.0602(15) Uani 1 1 d . A .
H10C H 0.8346 -0.0017 0.0367 0.072 Uiso 1 1 calc R . .
H10D H 0.8825 0.0137 0.0822 0.072 Uiso 1 1 calc R . .
C11B C 0.8873(2) -0.0570(3) 0.0408(3) 0.084(2) Uani 1 1 d . . .
H11C H 0.9035 -0.0466 -0.0040 0.101 Uiso 1 1 calc R A .
H11D H 0.9134 -0.0672 0.0746 0.101 Uiso 1 1 calc R . .
C12B C 0.8539(2) -0.1004(3) 0.0259(3) 0.087(2) Uani 1 1 d . A .
H12C H 0.8741 -0.1285 0.0087 0.105 Uiso 1 1 calc R . .
H12D H 0.8304 -0.0913 -0.0125 0.105 Uiso 1 1 calc R . .
C13B C 0.8244(3) -0.1168(2) 0.0921(4) 0.0818(19) Uani 1 1 d . . .
H13C H 0.7998 -0.1422 0.0782 0.098 Uiso 1 1 calc R A .
H13D H 0.8472 -0.1318 0.1273 0.098 Uiso 1 1 calc R . .
C14B C 0.7985(2) -0.07357(19) 0.1251(3) 0.0593(14) Uani 1 1 d . A .
H14C H 0.7829 -0.0843 0.1702 0.071 Uiso 1 1 calc R . .
H14D H 0.7718 -0.0625 0.0927 0.071 Uiso 1 1 calc R . .
C15B C 0.8134(2) 0.1327(3) 0.1024(4) 0.094(2) Uani 1 1 d . . .
H15D H 0.8319 0.1306 0.1471 0.141 Uiso 1 1 calc R A .
H15E H 0.8219 0.1635 0.0777 0.141 Uiso 1 1 calc R . .
H15F H 0.8219 0.1044 0.0720 0.141 Uiso 1 1 calc R . .
Mn1C Mn 0.89443(2) 0.04489(2) 0.28899(3) 0.0370(3) Uani 1 1 d . A .
O1C O 0.90876(12) 0.09903(11) 0.23071(16) 0.0448(8) Uani 1 1 d . . .
O2C O 1.00571(11) -0.01460(11) 0.16203(16) 0.0421(8) Uani 1 1 d . . .
O3C O 0.89029(11) -0.01659(11) 0.34178(15) 0.0413(8) Uani 1 1 d . . .
O4C O 0.95030(13) 0.07444(12) 0.36731(17) 0.0538(9) Uani 1 1 d . . .
N1C N 0.94341(13) 0.00583(13) 0.23856(18) 0.0364(9) Uani 1 1 d . . .
N2C N 0.95254(14) -0.04162(13) 0.26785(19) 0.0385(9) Uani 1 1 d . A .
C1C C 0.93683(17) 0.10218(17) 0.1727(2) 0.0438(12) Uani 1 1 d . A .
C2C C 0.96737(16) 0.06353(17) 0.1475(2) 0.0420(12) Uani 1 1 d . . .
C3C C 0.9950(2) 0.0714(2) 0.0856(3) 0.0591(15) Uani 1 1 d . A .
H3C H 1.0151 0.0453 0.0680 0.071 Uiso 1 1 calc R . .
C4C C 0.9940(2) 0.1151(2) 0.0496(4) 0.087(2) Uani 1 1 d . . .
H4C H 1.0132 0.1195 0.0077 0.104 Uiso 1 1 calc R A .
C5C C 0.9646(3) 0.1530(2) 0.0753(3) 0.084(2) Uani 1 1 d . A .
H5C H 0.9639 0.1837 0.0508 0.101 Uiso 1 1 calc R . .
C6C C 0.9364(2) 0.1468(2) 0.1358(3) 0.0651(16) Uani 1 1 d . . .
H6C H 0.9164 0.1733 0.1525 0.078 Uiso 1 1 calc R A .
C7C C 0.97232(16) 0.01599(16) 0.1841(2) 0.0368(11) Uani 1 1 d . A .
C8C C 0.92241(17) -0.04958(16) 0.3202(2) 0.0398(11) Uani 1 1 d . A .
C9C C 0.92475(17) -0.09949(18) 0.3564(3) 0.0475(12) Uani 1 1 d . . .
H9C H 0.9443 -0.1222 0.3251 0.057 Uiso 1 1 calc R A .
C10C C 0.95149(19) -0.09616(18) 0.4286(3) 0.0522(13) Uani 1 1 d . A .
H10E H 0.9855 -0.0836 0.4211 0.063 Uiso 1 1 calc R . .
H10F H 0.9338 -0.0726 0.4598 0.063 Uiso 1 1 calc R . .
C11C C 0.9538(2) -0.1465(2) 0.4647(3) 0.0745(17) Uani 1 1 d . . .
H11E H 0.9745 -0.1691 0.4358 0.089 Uiso 1 1 calc R A .
H11F H 0.9694 -0.1430 0.5121 0.089 Uiso 1 1 calc R . .
C12C C 0.9035(3) -0.1680(2) 0.4730(3) 0.0815(19) Uani 1 1 d . A .
H12E H 0.8842 -0.1473 0.5065 0.098 Uiso 1 1 calc R . .
H12F H 0.9063 -0.2015 0.4939 0.098 Uiso 1 1 calc R . .
C13C C 0.8760(2) -0.1713(2) 0.4029(3) 0.0723(17) Uani 1 1 d . . .
H13E H 0.8418 -0.1830 0.4117 0.087 Uiso 1 1 calc R A .
H13F H 0.8926 -0.1957 0.3716 0.087 Uiso 1 1 calc R . .
C14C C 0.8743(2) -0.1214(2) 0.3655(3) 0.0687(16) Uani 1 1 d . A .
H14E H 0.8587 -0.1255 0.3180 0.082 Uiso 1 1 calc R . .
H14F H 0.8535 -0.0984 0.3935 0.082 Uiso 1 1 calc R . .
C15C C 0.9781(2) 0.0455(2) 0.4149(3) 0.0756(17) Uani 1 1 d . A .
H15G H 0.9563 0.0319 0.4516 0.113 Uiso 1 1 calc R . .
H15H H 1.0036 0.0661 0.4374 0.113 Uiso 1 1 calc R . .
H15I H 0.9940 0.0184 0.3888 0.113 Uiso 1 1 calc R . .
O1M O 0.7500 -0.2500 0.2500 0.090(5) Uiso 0.50 4 d SPD . .
C1M C 0.735(2) -0.3004(10) 0.237(3) 0.093(17) Uiso 0.13 1 d PD . .
O1W O 0.7500 -0.2500 0.1292(15) 0.206(10) Uiso 0.50 2 d SP B 1
O21M O 0.7132(15) -0.258(2) -0.027(2) 0.125(15) Uiso 0.13 1 d PD . 2
O22M O 0.749(2) -0.2305(15) -0.0426(19) 0.127(16) Uiso 0.13 1 d PD . 2
C2M C 0.7500 -0.2500 0.0297(17) 0.165(12) Uiso 0.50 2 d SPD . 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 170.13(13) . .
O1A Mn1A N1A 89.99(14) . .
O3A Mn1A N1A 80.26(14) . .
O1A Mn1A O2C 93.30(13) . 8_646
O3A Mn1A O2C 96.43(12) . 8_646
N1A Mn1A O2C 176.62(14) . 8_646
O1A Mn1A O4A 89.30(15) . .
O3A Mn1A O4A 89.79(15) . .
N1A Mn1A O4A 93.57(15) . .
O2C Mn1A O4A 85.69(13) 8_646 .
O1A Mn1A N2C 91.66(13) . 8_646
O3A Mn1A N2C 92.56(13) . 8_646
N1A Mn1A N2C 106.43(15) . 8_646
O2C Mn1A N2C 74.28(13) 8_646 8_646
O4A Mn1A N2C 159.97(13) . 8_646
C1A O1A Mn1A 130.1(3) . .
C7A O2A Mn1B 117.8(3) . .
C8A O3A Mn1A 112.9(3) . .
C25A O4A C15A 115.4(18) . .
C25A O4A Mn1A 117.3(17) . .
C15A O4A Mn1A 126.9(5) . .
C7A N1A N2A 113.5(4) . .
C7A N1A Mn1A 131.9(3) . .
N2A N1A Mn1A 114.4(3) . .
C8A N2A N1A 110.1(4) . .
C8A N2A Mn1B 137.9(3) . .
N1A N2A Mn1B 107.0(2) . .
O1A C1A C2A 124.8(4) . .
O1A C1A C6A 117.2(4) . .
C2A C1A C6A 118.0(4) . .
C3A C2A C1A 119.9(4) . .
C3A C2A C7A 117.9(4) . .
C1A C2A C7A 122.2(4) . .
C4A C3A C2A 121.2(5) . .
C3A C4A C5A 119.5(5) . .
C6A C5A C4A 120.4(5) . .
C5A C6A C1A 121.0(5) . .
O2A C7A N1A 121.2(4) . .
O2A C7A C2A 118.8(4) . .
N1A C7A C2A 120.0(4) . .
N2A C8A O3A 122.3(4) . .
N2A C8A C9A 118.9(4) . .
O3A C8A C9A 118.7(4) . .
C8A C9A C10A 110.1(4) . .
C8A C9A C14A 110.5(4) . .
C10A C9A C14A 108.6(4) . .
C9A C10A C11A 111.5(4) . .
C12A C11A C10A 112.4(5) . .
C13A C12A C11A 112.8(5) . .
C12A C13A C14A 111.1(4) . .
C13A C14A C9A 110.6(4) . .
O1B Mn1B O3B 170.38(13) . .
O1B Mn1B N1B 90.60(14) . .
O3B Mn1B N1B 79.89(14) . .
O1B Mn1B O2A 91.94(13) . .
O3B Mn1B O2A 97.58(13) . .
N1B Mn1B O2A 177.45(14) . .
O1B Mn1B N2A 89.12(14) . .
O3B Mn1B N2A 94.78(13) . .
N1B Mn1B N2A 105.86(14) . .
O2A Mn1B N2A 74.50(12) . .
O1B Mn1B O4B 91.71(14) . .
O3B Mn1B O4B 88.21(13) . .
N1B Mn1B O4B 97.62(13) . .
O2A Mn1B O4B 82.00(12) . .
N2A Mn1B O4B 156.50(12) . .
C1B O1B Mn1B 129.3(3) . .
C7B O2B Mn1C 119.6(3) . .
C8B O3B Mn1B 113.4(3) . .
C15B O4B Mn1B 121.1(3) . .
C7B N1B N2B 113.5(3) . .
C7B N1B Mn1B 132.0(3) . .
N2B N1B Mn1B 114.5(3) . .
C8B N2B N1B 109.8(3) . .
C8B N2B Mn1C 140.8(3) . .
N1B N2B Mn1C 107.2(2) . .
O1B C1B C6B 116.8(4) . .
O1B C1B C2B 124.2(4) . .
C6B C1B C2B 119.0(5) . .
C3B C2B C1B 119.3(4) . .
C3B C2B C7B 116.7(4) . .
C1B C2B C7B 124.0(4) . .
C4B C3B C2B 120.6(5) . .
C3B C4B C5B 119.4(5) . .
C6B C5B C4B 120.6(5) . .
C5B C6B C1B 121.1(5) . .
O2B C7B N1B 121.3(4) . .
O2B C7B C2B 120.3(4) . .
N1B C7B C2B 118.3(4) . .
N2B C8B O3B 122.4(4) . .
N2B C8B C9B 118.8(4) . .
O3B C8B C9B 118.8(4) . .
C8B C9B C14B 110.5(4) . .
C8B C9B C10B 112.1(4) . .
C14B C9B C10B 109.7(4) . .
C11B C10B C9B 109.8(5) . .
C12B C11B C10B 111.9(5) . .
C11B C12B C13B 112.6(5) . .
C14B C13B C12B 110.5(5) . .
C13B C14B C9B 113.6(5) . .
O1C Mn1C O3C 169.52(14) . .
O1C Mn1C N1C 89.97(14) . .
O3C Mn1C N1C 79.74(14) . .
O1C Mn1C O2B 92.72(13) . .
O3C Mn1C O2B 97.56(13) . .
N1C Mn1C O2B 177.27(13) . .
O1C Mn1C O4C 87.99(13) . .
O3C Mn1C O4C 90.54(12) . .
N1C Mn1C O4C 93.07(14) . .
O2B Mn1C O4C 86.57(12) . .
O1C Mn1C N2B 90.44(13) . .
O3C Mn1C N2B 94.28(12) . .
N1C Mn1C N2B 105.92(14) . .
O2B Mn1C N2B 74.54(12) . .
O4C Mn1C N2B 160.95(13) . .
C1C O1C Mn1C 130.4(3) . .
C7C O2C Mn1A 118.3(3) . 7_666
C8C O3C Mn1C 112.8(3) . .
C15C O4C Mn1C 125.2(3) . .
C7C N1C N2C 112.7(4) . .
C7C N1C Mn1C 132.1(3) . .
N2C N1C Mn1C 115.0(3) . .
C8C N2C N1C 109.6(4) . .
C8C N2C Mn1A 139.9(3) . 7_666
N1C N2C Mn1A 108.2(3) . 7_666
O1C C1C C6C 117.2(4) . .
O1C C1C C2C 124.1(4) . .
C6C C1C C2C 118.7(4) . .
C3C C2C C1C 118.6(4) . .
C3C C2C C7C 118.3(4) . .
C1C C2C C7C 123.1(4) . .
C4C C3C C2C 122.2(5) . .
C3C C4C C5C 118.8(5) . .
C6C C5C C4C 121.1(5) . .
C5C C6C C1C 120.6(5) . .
O2C C7C N1C 122.1(4) . .
O2C C7C C2C 118.4(4) . .
N1C C7C C2C 119.6(4) . .
N2C C8C O3C 122.6(4) . .
N2C C8C C9C 117.6(4) . .
O3C C8C C9C 119.8(4) . .
C14C C9C C8C 111.5(4) . .
C14C C9C C10C 110.6(4) . .
C8C C9C C10C 111.3(4) . .
C11C C10C C9C 111.0(4) . .
C12C C11C C10C 111.0(5) . .
C11C C12C C13C 112.4(5) . .
C12C C13C C14C 111.3(5) . .
C9C C14C C13C 112.0(5) . .
C1M O1M C1M 91.5(8) 8_646 .
C1M O1M C1M 161(5) 8_646 7_666
C1M O1M C1M 91.5(8) . 7_666
C1M O1M C1M 91.5(8) 8_646 2_645
C1M O1M C1M 161(5) . 2_645
C1M O1M C1M 91.5(8) 7_666 2_645
O22M O21M O22M 53(5) 2_645 .
O22M O21M C2M 66.9(19) 2_645 .
O22M O21M C2M 64.2(18) . .
O22M O22M O21M 70(5) 2_645 2_645
O22M O22M O21M 57(5) 2_645 .
O21M O22M O21M 119(3) 2_645 .
O22M O22M C2M 68.7(17) 2_645 .
O21M O22M C2M 68.2(19) 2_645 .
O21M O22M C2M 65.4(18) . .
O22M C2M O22M 43(3) 2_645 .
O22M C2M O21M 45(3) 2_645 .
O22M C2M O21M 50(3) . .
O22M C2M O21M 50(3) 2_645 2_645
O22M C2M O21M 45(3) . 2_645
O21M C2M O21M 88(4) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O1A 1.871(3) .
Mn1A O3A 1.933(3) .
Mn1A N1A 1.937(4) .
Mn1A O2C 1.967(3) 8_646
Mn1A O4A 2.227(4) .
Mn1A N2C 2.253(4) 8_646
O1A C1A 1.337(5) .
O2A C7A 1.291(5) .
O2A Mn1B 1.975(3) .
O3A C8A 1.308(5) .
O4A C25A 1.12(3) .
O4A C15A 1.415(8) .
N1A C7A 1.323(6) .
N1A N2A 1.422(5) .
N2A C8A 1.297(6) .
N2A Mn1B 2.252(4) .
C1A C2A 1.406(7) .
C1A C6A 1.408(7) .
C2A C3A 1.405(7) .
C2A C7A 1.469(6) .
C3A C4A 1.368(7) .
C4A C5A 1.392(7) .
C5A C6A 1.385(7) .
C8A C9A 1.492(6) .
C9A C10A 1.532(7) .
C9A C14A 1.538(6) .
C10A C11A 1.544(8) .
C11A C12A 1.476(9) .
C12A C13A 1.474(8) .
C13A C14A 1.525(7) .
Mn1B O1B 1.858(3) .
Mn1B O3B 1.935(3) .
Mn1B N1B 1.943(4) .
Mn1B O4B 2.262(3) .
O1B C1B 1.339(6) .
O2B C7B 1.273(5) .
O2B Mn1C 1.972(3) .
O3B C8B 1.302(5) .
O4B C15B 1.413(7) .
N1B C7B 1.339(6) .
N1B N2B 1.427(5) .
N2B C8B 1.296(6) .
N2B Mn1C 2.271(4) .
C1B C6B 1.399(7) .
C1B C2B 1.414(7) .
C2B C3B 1.411(7) .
C2B C7B 1.460(6) .
C3B C4B 1.395(7) .
C4B C5B 1.398(8) .
C5B C6B 1.378(7) .
C8B C9B 1.491(7) .
C9B C14B 1.537(7) .
C9B C10B 1.539(7) .
C10B C11B 1.510(8) .
C11B C12B 1.508(9) .
C12B C13B 1.542(9) .
C13B C14B 1.498(8) .
Mn1C O1C 1.868(3) .
Mn1C O3C 1.939(3) .
Mn1C N1C 1.940(4) .
Mn1C O4C 2.254(3) .
O1C C1C 1.330(5) .
O2C C7C 1.293(5) .
O2C Mn1A 1.967(3) 7_666
O3C C8C 1.309(5) .
O4C C15C 1.405(6) .
N1C C7C 1.315(6) .
N1C N2C 1.417(5) .
N2C C8C 1.295(6) .
N2C Mn1A 2.253(4) 7_666
C1C C6C 1.392(7) .
C1C C2C 1.414(7) .
C2C C3C 1.398(7) .
C2C C7C 1.464(6) .
C3C C4C 1.362(8) .
C4C C5C 1.382(8) .
C5C C6C 1.379(8) .
C8C C9C 1.512(7) .
C9C C14C 1.498(7) .
C9C C10C 1.537(7) .
C10C C11C 1.522(7) .
C11C C12C 1.488(9) .
C12C C13C 1.514(9) .
C13C C14C 1.522(8) .
O1M C1M 1.44(2) 8_646
O1M C1M 1.44(2) .
O1M C1M 1.44(2) 7_666
O1M C1M 1.44(2) 2_645
O21M O22M 1.12(6) 2_645
O21M O22M 1.24(6) .
O21M C2M 1.469(19) .
O22M O22M 1.05(8) 2_645
O22M O21M 1.12(6) 2_645
O22M C2M 1.454(19) .
C2M O22M 1.454(19) 2_645
C2M O21M 1.469(19) 2_645
