#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:29:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178872 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/01/4110176.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_4110176
loop_
_publ_author_name
'Rohith P. John'
'Mira Park'
'Dohyun Moon'
'Kyungjin Lee'
'Seunghee Hong'
'Yang Zou'
'Chang Seop Hong'
'Myoung Soo Lah'
_publ_section_title
;
 A Chiral Pentadecanuclear Metallamacrocycle with a Sextuple Twisted
 Möbius Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14142
_journal_page_last               14143
_journal_paper_doi               10.1021/ja075945w
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C258 H198 Mn15 N36 O60'
_chemical_formula_weight         5586.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   27.816(4)
_cell_length_b                   27.816(4)
_cell_length_c                   26.484(5)
_cell_measurement_reflns_used    21641
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      1.13
_cell_volume                     17746(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114017
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       Block
_exptl_crystal_F_000             5706
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(3)
_refine_ls_extinction_coef       0.00115(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         21641
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0897
_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)+(0.1791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                9349
_reflns_number_total             21641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075945wsi20070927_063600.cif
_cod_data_source_block           p6_82he
_cod_original_cell_volume        17747(5)
_cod_database_code               4110176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, 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
Mn1 Mn 0.09929(5) 0.23784(5) 0.81803(6) 0.1279(4) Uani 1 1 d .
O1A O 0.0658(3) 0.17379(19) 0.7763(3) 0.170(3) Uani 1 1 d .
O2A O 0.2043(3) 0.2905(2) 0.6918(3) 0.1381(17) Uani 1 1 d .
O3A O 0.1409(3) 0.3096(3) 0.8496(2) 0.1366(17) Uani 1 1 d .
O4A O 0.1497(6) 0.2088(6) 0.8563(4) 0.276(7) Uani 1 1 d .
N1A N 0.1566(3) 0.2765(3) 0.7668(3) 0.1127(17) Uani 1 1 d .
N2A N 0.19586(17) 0.33107(16) 0.7782(2) 0.1218(19) Uani 1 1 d .
C1A C 0.08227(17) 0.16297(16) 0.7360(2) 0.156(4) Uani 1 1 d R
C2A C 0.12752(17) 0.20111(16) 0.7078(2) 0.137(3) Uani 1 1 d R
C3A C 0.14045(17) 0.18499(16) 0.6626(2) 0.197(6) Uani 1 1 d R
H3A H 0.1714 0.2110 0.6433 0.237 Uiso 1 1 calc R
C4A C 0.10812(17) 0.13073(16) 0.6455(2) 0.305(14) Uani 1 1 d R
H4A H 0.1170 0.1197 0.6145 0.366 Uiso 1 1 calc R
C5A C 0.06287(17) 0.09259(16) 0.6737(2) 0.325(13) Uiso 1 1 d R
H5A H 0.0408 0.0555 0.6620 0.391 Uiso 1 1 calc R
C6A C 0.04994(17) 0.10870(16) 0.7190(2) 0.209(5) Uani 1 1 d R
H6A H 0.0190 0.0827 0.7383 0.251 Uiso 1 1 calc R
C7A C 0.1603(4) 0.2555(4) 0.7241(4) 0.131(2) Uani 1 1 d .
C8A C 0.1850(3) 0.3429(3) 0.8220(3) 0.110(2) Uani 1 1 d .
C9A C 0.2198(4) 0.4024(5) 0.8364(3) 0.142(3) Uani 1 1 d .
C10A C 0.2507(3) 0.4442(3) 0.8605(2) 0.165(4) Uani 1 1 d .
C11A C 0.2750(3) 0.4932(3) 0.8871(2) 0.214(5) Uiso 1 1 d R
C12A C 0.3186(3) 0.5418(3) 0.8673(2) 0.195(5) Uiso 1 1 d R
H12A H 0.3318 0.5419 0.8342 0.234 Uiso 1 1 calc R
C13A C 0.3429(3) 0.5902(3) 0.8959(2) 0.284(9) Uiso 1 1 d R
H13A H 0.3727 0.6234 0.8824 0.341 Uiso 1 1 calc R
C14A C 0.3236(3) 0.5900(3) 0.9443(2) 0.205(5) Uiso 1 1 d R
H14A H 0.3402 0.6230 0.9639 0.246 Uiso 1 1 calc R
C15A C 0.2800(3) 0.5414(3) 0.9641(2) 0.395(17) Uiso 1 1 d R
H15A H 0.2668 0.5412 0.9973 0.474 Uiso 1 1 calc R
C16A C 0.2557(3) 0.4930(3) 0.9355(2) 0.219(6) Uiso 1 1 d R
H16A H 0.2259 0.4598 0.9491 0.263 Uiso 1 1 calc R
Mn2 Mn 0.26453(5) 0.35968(5) 0.71910(6) 0.1393(5) Uani 1 1 d .
O1B O 0.2438(3) 0.4039(3) 0.6863(3) 0.156(2) Uani 1 1 d .
O2B O 0.3825(3) 0.5133(3) 0.7760(3) 0.169(3) Uani 1 1 d .
O3B O 0.2963(3) 0.3242(3) 0.7586(3) 0.154(2) Uani 1 1 d .
O4B O 0.3022(4) 0.3481(5) 0.6457(4) 0.219(4) Uani 1 1 d .
N1B N 0.3269(3) 0.4227(3) 0.7492(3) 0.137(2) Uani 1 1 d .
N2B N 0.36169(17) 0.4133(2) 0.7818(2) 0.165(3) Uani 1 1 d .
C1B C 0.26733(17) 0.4585(2) 0.6852(2) 0.154(3) Uani 1 1 d R
C2B C 0.30972(17) 0.4932(2) 0.7178(2) 0.178(6) Uani 1 1 d R
C3B C 0.32565(17) 0.5491(2) 0.7210(2) 0.247(9) Uani 1 1 d R
H3B H 0.3546 0.5729 0.7433 0.296 Uiso 1 1 calc R
C4B C 0.29919(17) 0.5704(2) 0.6916(2) 0.213(7) Uani 1 1 d R
H4B H 0.3101 0.6086 0.6938 0.256 Uiso 1 1 calc R
C5B C 0.25680(17) 0.5356(2) 0.6589(2) 0.196(5) Uani 1 1 d R
H5B H 0.2387 0.5501 0.6388 0.235 Uiso 1 1 calc R
C6B C 0.24087(17) 0.4797(2) 0.6557(2) 0.171(4) Uani 1 1 d R
H6B H 0.2119 0.4560 0.6334 0.205 Uiso 1 1 calc R
C7B C 0.3398(5) 0.4756(6) 0.7503(6) 0.208(7) Uani 1 1 d .
C8B C 0.3426(4) 0.3585(5) 0.7828(5) 0.166(4) Uani 1 1 d .
C9B C 0.3685(4) 0.3369(4) 0.8108(5) 0.171(4) Uani 1 1 d .
C10B C 0.39355(17) 0.31963(18) 0.83975(16) 0.218(6) Uani 1 1 d .
C11B C 0.42355(17) 0.29835(18) 0.86417(16) 0.143(3) Uiso 1 1 d R
C12B C 0.39832(17) 0.24359(18) 0.88064(16) 0.120(2) Uiso 1 1 d R
H12B H 0.3607 0.2184 0.8723 0.144 Uiso 1 1 calc R
C13B C 0.42820(17) 0.22566(18) 0.90936(16) 0.124(2) Uiso 1 1 d R
H13B H 0.4110 0.1883 0.9206 0.149 Uiso 1 1 calc R
C14B C 0.48331(17) 0.26249(18) 0.92160(16) 0.178(4) Uiso 1 1 d R
H14B H 0.5037 0.2502 0.9412 0.213 Uiso 1 1 calc R
C15B C 0.50854(17) 0.31725(18) 0.90514(16) 0.217(5) Uiso 1 1 d R
H15B H 0.5462 0.3424 0.9135 0.261 Uiso 1 1 calc R
C16B C 0.47866(17) 0.33518(18) 0.87642(16) 0.209(5) Uiso 1 1 d R
H16B H 0.4959 0.3726 0.8652 0.251 Uiso 1 1 calc R
Mn3 Mn 0.42450(5) 0.48991(6) 0.82227(9) 0.1741(7) Uani 1 1 d .
O1C O 0.3823(3) 0.4676(3) 0.8776(4) 0.167(3) Uani 1 1 d .
O2C O 0.5265(3) 0.4663(3) 0.9237(4) 0.209(4) Uani 1 1 d .
O3C O 0.4774(3) 0.5063(3) 0.7671(3) 0.170(2) Uani 1 1 d .
O4C O 0.4686(2) 0.5820(3) 0.8396(4) 0.195(3) Uani 1 1 d D
N1C N 0.4776(3) 0.4792(3) 0.8568(4) 0.150(3) Uani 1 1 d .
N2C N 0.52975(19) 0.4992(2) 0.8335(2) 0.180(4) Uani 1 1 d .
C1C C 0.38629(19) 0.4519(2) 0.9274(2) 0.237(9) Uani 1 1 d R
C2C C 0.43270(19) 0.4480(2) 0.9403(2) 0.205(6) Uani 1 1 d R
C3C C 0.43729(19) 0.4308(2) 0.9884(2) 0.232(7) Uani 1 1 d R
H3C H 0.4690 0.4282 0.9972 0.278 Uiso 1 1 calc R
C4C C 0.39545(19) 0.4175(2) 1.0236(2) 0.192(5) Uani 1 1 d R
H4C H 0.3986 0.4058 1.0565 0.230 Uiso 1 1 calc R
C5C C 0.34903(19) 0.4214(2) 1.0107(2) 0.54(4) Uani 1 1 d R
H5C H 0.3205 0.4123 1.0349 0.649 Uiso 1 1 calc R
C6C C 0.34445(19) 0.4386(2) 0.9627(2) 0.166(4) Uani 1 1 d R
H6C H 0.3128 0.4413 0.9538 0.200 Uiso 1 1 calc R
C7C C 0.4821(4) 0.4665(4) 0.9089(7) 0.182(5) Uani 1 1 d .
C8C C 0.5232(3) 0.5130(5) 0.7904(6) 0.173(5) Uani 1 1 d .
C9C C 0.5632(6) 0.5226(7) 0.7538(6) 0.205(7) Uani 1 1 d .
C10C C 0.5999(4) 0.5347(4) 0.7251(4) 0.220(7) Uani 1 1 d .
C11C C 0.6498(4) 0.5389(4) 0.6881(4) 0.315(11) Uiso 1 1 d R
C12C C 0.6521(4) 0.4996(4) 0.6575(4) 0.267(8) Uiso 1 1 d R
H12C H 0.6231 0.4619 0.6588 0.321 Uiso 1 1 calc R
C13C C 0.6968(4) 0.5153(4) 0.6251(4) 0.319(11) Uiso 1 1 d R
H13C H 0.6984 0.4884 0.6042 0.383 Uiso 1 1 calc R
C14C C 0.7392(4) 0.5704(4) 0.6232(4) 0.361(14) Uiso 1 1 d R
H14C H 0.7697 0.5811 0.6011 0.433 Uiso 1 1 calc R
C15C C 0.7368(4) 0.6098(4) 0.6538(4) 0.288(9) Uiso 1 1 d R
H15C H 0.7658 0.6474 0.6526 0.346 Uiso 1 1 calc R
C16C C 0.6921(4) 0.5940(4) 0.6863(4) 0.260(8) Uiso 1 1 d R
H16C H 0.6905 0.6210 0.7072 0.312 Uiso 1 1 calc R
N3C N 0.5314(4) 0.6598(4) 0.8003(5) 0.212(5) Uani 1 1 d D
C17C C 0.4840(6) 0.6188(6) 0.8146(7) 0.293(12) Uani 1 1 d D
C18C C 0.5858(7) 0.6773(10) 0.8177(6) 0.310(13) Uani 1 1 d D
C19C C 0.5331(15) 0.6921(6) 0.7558(10) 0.85(7) Uani 1 1 d D
Mn4 Mn 0.59541(5) 0.51135(6) 0.88929(8) 0.1599(6) Uani 1 1 d .
O1D O 0.6056(3) 0.4566(2) 0.8579(4) 0.175(3) Uani 1 1 d .
O2D O 0.74513(19) 0.61030(19) 0.81892(19) 0.1151(13) Uani 1 1 d .
O3D O 0.5940(3) 0.5745(3) 0.9141(3) 0.175(3) Uani 1 1 d .
O4D O 0.6331(3) 0.5101(4) 0.9625(5) 0.220(4) Uani 1 1 d .
N1D N 0.6628(2) 0.5704(3) 0.8602(3) 0.1214(19) Uani 1 1 d .
N2D N 0.67695(16) 0.62387(14) 0.87097(19) 0.1192(18) Uani 1 1 d .
C1D C 0.64384(16) 0.46261(14) 0.82594(19) 0.173(5) Uani 1 1 d R
C2D C 0.69130(16) 0.51245(14) 0.81402(19) 0.166(4) Uani 1 1 d R
C3D C 0.73039(16) 0.51288(14) 0.78106(19) 0.150(3) Uani 1 1 d R
H3D H 0.7628 0.5469 0.7729 0.180 Uiso 1 1 calc R
C4D C 0.72203(16) 0.46347(14) 0.76002(19) 0.243(8) Uani 1 1 d R
H4D H 0.7487 0.4638 0.7375 0.292 Uiso 1 1 calc R
C5D C 0.67456(16) 0.41363(14) 0.77194(19) 0.248(9) Uani 1 1 d R
H5D H 0.6689 0.3799 0.7576 0.298 Uiso 1 1 calc R
C6D C 0.63547(16) 0.41320(14) 0.80491(19) 0.214(7) Uani 1 1 d R
H6D H 0.6030 0.3792 0.8131 0.257 Uiso 1 1 calc R
C7D C 0.6996(3) 0.5651(3) 0.8325(3) 0.1079(19) Uani 1 1 d .
C8D C 0.6398(5) 0.6217(6) 0.9018(4) 0.158(4) Uani 1 1 d .
C9D C 0.6474(6) 0.6690(7) 0.9211(8) 0.245(10) Uani 1 1 d .
C10D C 0.6413(4) 0.6993(4) 0.9405(3) 0.241(9) Uani 1 1 d .
C11D C 0.6321(4) 0.7452(4) 0.9732(3) 0.310(11) Uiso 1 1 d R
C12D C 0.5883(4) 0.7235(4) 1.0073(3) 0.271(8) Uiso 1 1 d R
H12D H 0.5649 0.6845 1.0102 0.325 Uiso 1 1 calc R
C13D C 0.5786(4) 0.7590(4) 1.0370(3) 0.46(2) Uiso 1 1 d R
H13D H 0.5486 0.7442 1.0603 0.551 Uiso 1 1 calc R
C14D C 0.6128(4) 0.8162(4) 1.0327(3) 0.336(12) Uiso 1 1 d R
H14D H 0.6061 0.8404 1.0530 0.403 Uiso 1 1 calc R
C15D C 0.6566(4) 0.8379(4) 0.9986(3) 0.311(11) Uiso 1 1 d R
H15D H 0.6800 0.8769 0.9957 0.374 Uiso 1 1 calc R
C16D C 0.6663(4) 0.8024(4) 0.9689(3) 0.208(5) Uiso 1 1 d R
H16D H 0.6963 0.8172 0.9456 0.249 Uiso 1 1 calc R
Mn5 Mn 0.75910(4) 0.68476(4) 0.83564(5) 0.1072(3) Uani 1 1 d .
O1E O 0.7949(2) 0.6928(2) 0.8962(2) 0.1261(15) Uani 1 1 d .
O2E O 0.7941(2) 0.8424(3) 0.8749(3) 0.157(2) Uani 1 1 d .
O3E O 0.72298(18) 0.68843(19) 0.77657(18) 0.1104(13) Uani 1 1 d .
O4E O 0.8379(3) 0.7144(3) 0.7933(3) 0.137(2) Uani 1 1 d .
N1E N 0.7660(2) 0.7573(2) 0.8453(2) 0.1007(14) Uani 1 1 d .
N2E N 0.74694(14) 0.77614(16) 0.80310(14) 0.1090(16) Uani 1 1 d .
C1E C 0.81867(14) 0.73598(16) 0.92844(14) 0.130(3) Uani 1 1 d R
C2E C 0.81636(14) 0.78429(16) 0.92110(14) 0.130(3) Uani 1 1 d R
C3E C 0.83710(14) 0.82561(16) 0.95772(14) 0.175(4) Uani 1 1 d R
H3E H 0.8355 0.8586 0.9527 0.210 Uiso 1 1 calc R
C4E C 0.86015(14) 0.81861(16) 1.00168(14) 0.224(7) Uani 1 1 d R
H4E H 0.8743 0.8468 1.0267 0.269 Uiso 1 1 calc R
C5E C 0.86245(14) 0.77029(16) 1.00902(14) 0.212(6) Uani 1 1 d R
H5E H 0.8782 0.7655 1.0391 0.254 Uiso 1 1 calc R
C6E C 0.84171(14) 0.72897(16) 0.97240(14) 0.143(3) Uani 1 1 d R
H6E H 0.8433 0.6960 0.9774 0.172 Uiso 1 1 calc R
C7E C 0.7909(3) 0.7951(4) 0.8781(3) 0.1105(19) Uani 1 1 d .
C8E C 0.7259(3) 0.7371(3) 0.7704(3) 0.113(2) Uani 1 1 d .
C9E C 0.7022(3) 0.7432(3) 0.7245(3) 0.112(2) Uani 1 1 d .
C10E C 0.6835(2) 0.7478(2) 0.6866(2) 0.132(3) Uani 1 1 d .
C11E C 0.6593(2) 0.7482(2) 0.6366(2) 0.166(3) Uiso 1 1 d R
C12E C 0.6679(2) 0.8000(2) 0.6225(2) 0.162(3) Uiso 1 1 d R
H12E H 0.6919 0.8319 0.6418 0.195 Uiso 1 1 calc R
C13E C 0.6413(2) 0.8052(2) 0.5802(2) 0.214(5) Uiso 1 1 d R
H13E H 0.6471 0.8406 0.5705 0.257 Uiso 1 1 calc R
C14E C 0.6061(2) 0.7585(2) 0.5520(2) 0.284(9) Uiso 1 1 d R
H14E H 0.5879 0.7620 0.5230 0.341 Uiso 1 1 calc R
C15E C 0.5975(2) 0.7066(2) 0.5661(2) 0.360(14) Uiso 1 1 d R
H15E H 0.5735 0.6747 0.5468 0.432 Uiso 1 1 calc R
C16E C 0.6241(2) 0.7014(2) 0.6084(2) 0.278(9) Uiso 1 1 d R
H16E H 0.6183 0.6660 0.6181 0.333 Uiso 1 1 calc R
N3E N 0.8926(4) 0.7001(4) 0.7388(3) 0.171(3) Uani 1 1 d .
C17E C 0.8425(4) 0.6879(6) 0.7653(6) 0.165(4) Uani 1 1 d .
C18E C 0.9444(6) 0.7571(6) 0.7533(10) 0.285(12) Uani 1 1 d .
C19E C 0.8944(5) 0.6625(6) 0.6906(7) 0.227(7) Uani 1 1 d .
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 Mn1 O3A 169.6(3) . .
O1A Mn1 O2E 96.8(3) . 3_565
O3A Mn1 O2E 93.5(3) . 3_565
O1A Mn1 N1A 89.7(3) . .
O3A Mn1 N1A 80.2(3) . .
O2E Mn1 N1A 173.1(3) 3_565 .
O1A Mn1 O4A 91.6(5) . .
O3A Mn1 O4A 91.0(5) . .
O2E Mn1 O4A 85.9(3) 3_565 .
N1A Mn1 O4A 91.6(3) . .
O1A Mn1 N2E 90.5(3) . 3_565
O3A Mn1 N2E 90.56(19) . 3_565
O2E Mn1 N2E 73.6(2) 3_565 3_565
N1A Mn1 N2E 108.84(19) . 3_565
O4A Mn1 N2E 159.5(2) . 3_565
C1A O1A Mn1 130.8(5) . .
C7A O2A Mn2 118.4(6) . .
C8A O3A Mn1 110.6(5) . .
C7A N1A N2A 119.1(7) . .
C7A N1A Mn1 125.6(6) . .
N2A N1A Mn1 115.3(5) . .
C8A N2A N1A 108.7(6) . .
C8A N2A Mn2 142.6(4) . .
N1A N2A Mn2 107.1(4) . .
O1A C1A C2A 125.0(3) . .
O1A C1A C6A 114.9(3) . .
C2A C1A C6A 120.1 . .
C3A C2A C7A 119.0(5) . .
C3A C2A C1A 119.9 . .
C7A C2A C1A 121.0(5) . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.1 . .
C6A C5A C4A 119.9 . .
C5A C6A C1A 120.0 . .
N1A C7A C2A 127.2(8) . .
N1A C7A O2A 117.1(9) . .
C2A C7A O2A 115.6(8) . .
N2A C8A O3A 125.0(6) . .
N2A C8A C9A 114.2(7) . .
O3A C8A C9A 119.8(7) . .
C10A C9A C8A 161.1(9) . .
C9A C10A C11A 166.5(5) . .
C10A C11A C16A 118.2 . .
C10A C11A C12A 121.8 . .
C16A C11A C12A 120.0 . .
C13A C12A C11A 120.1 . .
C14A C13A C12A 119.9 . .
C13A C14A C15A 120.0 . .
C16A C15A C14A 120.1 . .
C11A C16A C15A 119.9 . .
O1B Mn2 N1B 91.7(3) . .
O1B Mn2 O3B 170.4(3) . .
N1B Mn2 O3B 78.8(3) . .
O1B Mn2 O2A 94.8(3) . .
N1B Mn2 O2A 173.5(3) . .
O3B Mn2 O2A 94.8(3) . .
O1B Mn2 N2A 94.0(3) . .
N1B Mn2 N2A 104.5(3) . .
O3B Mn2 N2A 88.2(2) . .
O2A Mn2 N2A 75.8(2) . .
O1B Mn2 O4B 90.6(3) . .
N1B Mn2 O4B 102.2(4) . .
O3B Mn2 O4B 91.7(3) . .
O2A Mn2 O4B 77.0(4) . .
N2A Mn2 O4B 152.7(3) . .
C1B O1B Mn2 130.2(5) . .
C7B O2B Mn3 119.7(6) . .
C8B O3B Mn2 115.1(6) . .
C7B N1B N2B 111.1(8) . .
C7B N1B Mn2 129.9(7) . .
N2B N1B Mn2 118.3(5) . .
C8B N2B N1B 107.6(7) . .
C8B N2B Mn3 138.6(6) . .
N1B N2B Mn3 113.3(4) . .
O1B C1B C2B 123.1(4) . .
O1B C1B C6B 115.9(4) . .
C2B C1B C6B 120.0 . .
C1B C2B C3B 120.0 . .
C1B C2B C7B 124.7(8) . .
C3B C2B C7B 115.3(8) . .
C4B C3B C2B 120.0 . .
C5B C4B C3B 120.0 . .
C4B C5B C6B 120.0 . .
C1B C6B C5B 120.0 . .
O2B C7B N1B 122.2(8) . .
O2B C7B C2B 118.8(11) . .
N1B C7B C2B 118.6(13) . .
O3B C8B N2B 120.1(8) . .
O3B C8B C9B 118.8(10) . .
N2B C8B C9B 121.0(11) . .
C10B C9B C8B 175.3(14) . .
C9B C10B C11B 170.7(7) . .
C12B C11B C16B 120.0 . .
C12B C11B C10B 121.8 . .
C16B C11B C10B 117.8 . .
C13B C12B C11B 120.0 . .
C12B C13B C14B 120.0 . .
C15B C14B C13B 120.0 . .
C16B C15B C14B 120.0 . .
C15B C16B C11B 120.0 . .
O1C Mn3 N1C 88.7(4) . .
O1C Mn3 O3C 168.8(3) . .
N1C Mn3 O3C 80.9(3) . .
O1C Mn3 O2B 103.0(3) . .
N1C Mn3 O2B 167.2(3) . .
O3C Mn3 O2B 87.8(3) . .
O1C Mn3 N2B 89.9(3) . .
N1C Mn3 N2B 112.5(3) . .
O3C Mn3 N2B 90.2(3) . .
O2B Mn3 N2B 73.4(2) . .
O1C Mn3 O4C 96.7(3) . .
N1C Mn3 O4C 93.2(3) . .
O3C Mn3 O4C 88.2(3) . .
O2B Mn3 O4C 80.3(3) . .
N2B Mn3 O4C 153.6(2) . .
O1C Mn3 C8C 140.8(4) . .
N1C Mn3 C8C 52.3(4) . .
O3C Mn3 C8C 29.7(4) . .
O2B Mn3 C8C 115.5(4) . .
N2B Mn3 C8C 107.6(3) . .
O4C Mn3 C8C 83.1(4) . .
C1C O1C Mn3 137.4(5) . .
C7C O2C Mn4 119.7(7) . .
C8C O3C Mn3 103.8(8) . .
C17C O4C Mn3 131.5(12) . .
N2C N1C C7C 108.4(8) . .
N2C N1C Mn3 117.3(6) . .
C7C N1C Mn3 132.4(6) . .
C8C N2C N1C 104.0(7) . .
C8C N2C Mn4 142.4(5) . .
N1C N2C Mn4 111.8(5) . .
C6C C1C C2C 120.1 . .
C6C C1C O1C 121.7(4) . .
C2C C1C O1C 118.1(4) . .
C3C C2C C1C 120.0 . .
C3C C2C C7C 114.2(7) . .
C1C C2C C7C 125.4(6) . .
C2C C3C C4C 119.9 . .
C3C C4C C5C 120.1 . .
C6C C5C C4C 120.0 . .
C5C C6C C1C 119.9 . .
O2C C7C N1C 119.3(11) . .
O2C C7C C2C 123.7(13) . .
N1C C7C C2C 116.5(9) . .
N2C C8C O3C 130.9(10) . .
N2C C8C C9C 117.9(9) . .
O3C C8C C9C 108.4(13) . .
N2C C8C Mn3 85.9(6) . .
O3C C8C Mn3 46.4(5) . .
C9C C8C Mn3 154.8(10) . .
C10C C9C C8C 174(2) . .
C9C C10C C11C 167.9(9) . .
C12C C11C C16C 120.0 . .
C12C C11C C10C 131.1 . .
C16C C11C C10C 108.5 . .
C13C C12C C11C 119.9 . .
C12C C13C C14C 120.0 . .
C15C C14C C13C 120.0 . .
C16C C15C C14C 120.0 . .
C15C C16C C11C 120.0 . .
C17C N3C C18C 130.6(16) . .
C17C N3C C19C 118.8(17) . .
C18C N3C C19C 110.4(16) . .
O4C C17C N3C 137.8(19) . .
O1D Mn4 O3D 171.0(3) . .
O1D Mn4 O2C 100.8(4) . .
O3D Mn4 O2C 87.9(4) . .
O1D Mn4 N1D 92.1(3) . .
O3D Mn4 N1D 79.1(3) . .
O2C Mn4 N1D 167.0(4) . .
O1D Mn4 O4D 96.4(4) . .
O3D Mn4 O4D 86.6(4) . .
O2C Mn4 O4D 84.3(3) . .
N1D Mn4 O4D 95.5(3) . .
O1D Mn4 N2C 91.6(3) . .
O3D Mn4 N2C 88.6(3) . .
O2C Mn4 N2C 75.0(3) . .
N1D Mn4 N2C 103.8(2) . .
O4D Mn4 N2C 158.8(3) . .
C1D O1D Mn4 129.0(4) . .
C7D O2D Mn5 122.6(5) . .
C8D O3D Mn4 111.9(6) . .
C7D N1D N2D 114.8(5) . .
C7D N1D Mn4 126.9(5) . .
N2D N1D Mn4 118.2(5) . .
C8D N2D N1D 107.0(7) . .
C8D N2D Mn5 141.4(7) . .
N1D N2D Mn5 111.3(4) . .
O1D C1D C6D 114.3(3) . .
O1D C1D C2D 125.6(3) . .
C6D C1D C2D 120.0 . .
C3D C2D C1D 120.0 . .
C3D C2D C7D 118.4(4) . .
C1D C2D C7D 121.5(4) . .
C2D C3D C4D 120.0 . .
C3D C4D C5D 120.0 . .
C6D C5D C4D 120.0 . .
C5D C6D C1D 120.0 . .
O2D C7D N1D 118.2(6) . .
O2D C7D C2D 117.8(7) . .
N1D C7D C2D 124.0(6) . .
N2D C8D C9D 118.0(13) . .
N2D C8D O3D 123.3(11) . .
C9D C8D O3D 118.7(11) . .
C10D C9D C8D 163.2(17) . .
C9D C10D C11D 177.3(13) . .
C12D C11D C16D 120.0 . .
C12D C11D C10D 116.3 . .
C16D C11D C10D 123.7 . .
C11D C12D C13D 119.9 . .
C12D C13D C14D 120.0 . .
C15D C14D C13D 120.0 . .
C14D C15D C16D 120.0 . .
C15D C16D C11D 120.0 . .
O1E Mn5 O3E 169.9(2) . .
O1E Mn5 N1E 89.6(2) . .
O3E Mn5 N1E 80.4(2) . .
O1E Mn5 O2D 97.7(2) . .
O3E Mn5 O2D 92.3(2) . .
N1E Mn5 O2D 172.5(2) . .
O1E Mn5 O4E 91.2(3) . .
O3E Mn5 O4E 90.9(2) . .
N1E Mn5 O4E 96.5(2) . .
O2D Mn5 O4E 85.2(2) . .
O1E Mn5 N2D 90.75(19) . .
O3E Mn5 N2D 91.01(17) . .
N1E Mn5 N2D 105.2(2) . .
O2D Mn5 N2D 73.08(18) . .
O4E Mn5 N2D 158.2(2) . .
C1E O1E Mn5 130.8(4) . .
C7E O2E Mn1 121.7(5) . 2_665
C8E O3E Mn5 113.2(5) . .
C17E O4E Mn5 121.0(8) . .
C7E N1E N2E 112.2(6) . .
C7E N1E Mn5 132.7(5) . .
N2E N1E Mn5 114.2(4) . .
C8E N2E N1E 108.2(5) . .
C8E N2E Mn1 141.9(5) . 2_665
N1E N2E Mn1 109.9(3) . 2_665
O1E C1E C6E 117.5(3) . .
O1E C1E C2E 122.3(3) . .
C6E C1E C2E 120.0 . .
C3E C2E C1E 120.1 . .
C3E C2E C7E 114.9(4) . .
C1E C2E C7E 125.0(4) . .
C4E C3E C2E 119.9 . .
C3E C4E C5E 120.0 . .
C6E C5E C4E 120.1 . .
C1E C6E C5E 119.9 . .
N1E C7E O2E 122.3(7) . .
N1E C7E C2E 119.2(7) . .
O2E C7E C2E 118.5(7) . .
N2E C8E O3E 123.5(7) . .
N2E C8E C9E 121.1(7) . .
O3E C8E C9E 115.4(7) . .
C10E C9E C8E 178.6(8) . .
C9E C10E C11E 174.1(4) . .
C16E C11E C12E 120.1 . .
C16E C11E C10E 125.5 . .
C12E C11E C10E 113.8 . .
C13E C12E C11E 120.0 . .
C12E C13E C14E 119.9 . .
C13E C14E C15E 120.1 . .
C16E C15E C14E 120.0 . .
C15E C16E C11E 119.9 . .
C17E N3E C18E 114.5(11) . .
C17E N3E C19E 123.5(11) . .
C18E N3E C19E 121.4(10) . .
O4E C17E N3E 126.3(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1A 1.899(6) .
Mn1 O3A 1.926(7) .
Mn1 O2E 1.951(7) 3_565
Mn1 N1A 1.957(7) .
Mn1 O4A 2.186(9) .
Mn1 N2E 2.228(4) 3_565
O1A C1A 1.255(9) .
O2A C7A 1.410(11) .
O2A Mn2 1.952(6) .
O3A C8A 1.326(9) .
N1A C7A 1.297(11) .
N1A N2A 1.389(7) .
N2A C8A 1.283(9) .
N2A Mn2 2.283(5) .
C1A C2A 1.3901 .
C1A C6A 1.3907 .
C2A C3A 1.3888 .
C2A C7A 1.389(12) .
C3A C4A 1.3907 .
C4A C5A 1.3901 .
C5A C6A 1.3888 .
C8A C9A 1.491(14) .
C9A C10A 1.224(12) .
C10A C11A 1.3751 .
C11A C16A 1.3886 .
C11A C12A 1.3905 .
C12A C13A 1.3901 .
C13A C14A 1.3885 .
C14A C15A 1.3905 .
C15A C16A 1.3901 .
Mn2 O1B 1.819(7) .
Mn2 N1B 1.918(8) .
Mn2 O3B 1.929(7) .
Mn2 O4B 2.305(10) .
O1B C1B 1.321(8) .
O2B C7B 1.313(17) .
O2B Mn3 2.014(8) .
O3B C8B 1.322(13) .
N1B C7B 1.329(16) .
N1B N2B 1.415(8) .
N2B C8B 1.340(12) .
N2B Mn3 2.240(5) .
C1B C2B 1.3898 .
C1B C6B 1.3901 .
C2B C3B 1.3909 .
C2B C7B 1.447(10) .
C3B C4B 1.3900 .
C4B C5B 1.3898 .
C5B C6B 1.3909 .
C8B C9B 1.367(14) .
C9B C10B 1.280(12) .
C10B C11B 1.3996 .
C11B C12B 1.3907 .
C11B C16B 1.3908 .
C12B C13B 1.3901 .
C13B C14B 1.3908 .
C14B C15B 1.3907 .
C15B C16B 1.3901 .
Mn3 O1C 1.782(9) .
Mn3 N1C 1.884(9) .
Mn3 O3C 1.959(8) .
Mn3 O4C 2.267(9) .
Mn3 C8C 2.625(10) .
O1C C1C 1.413(10) .
O2C C7C 1.296(12) .
O2C Mn4 1.917(7) .
O3C C8C 1.341(12) .
O4C C17C 1.109(15) .
N1C N2C 1.410(8) .
N1C C7C 1.443(17) .
N2C C8C 1.247(14) .
N2C Mn4 2.239(6) .
C1C C6C 1.3897 .
C1C C2C 1.3907 .
C2C C3C 1.3886 .
C2C C7C 1.463(13) .
C3C C4C 1.3896 .
C4C C5C 1.3908 .
C5C C6C 1.3886 .
C8C C9C 1.400(17) .
C9C C10C 1.177(15) .
C10C C11C 1.6543 .
C11C C12C 1.3899 .
C11C C16C 1.3910 .
C12C C13C 1.3899 .
C13C C14C 1.3910 .
C14C C15C 1.3900 .
C15C C16C 1.3898 .
N3C C17C 1.295(12) .
N3C C18C 1.415(12) .
N3C C19C 1.469(17) .
Mn4 O1D 1.877(8) .
Mn4 O3D 1.895(9) .
Mn4 N1D 1.930(6) .
Mn4 O4D 2.211(10) .
O1D C1D 1.302(10) .
O2D C7D 1.313(8) .
O2D Mn5 1.958(5) .
O3D C8D 1.334(13) .
N1D C7D 1.326(10) .
N1D N2D 1.365(8) .
N2D C8D 1.294(11) .
N2D Mn5 2.257(5) .
C1D C6D 1.3905 .
C1D C2D 1.3908 .
C2D C3D 1.3898 .
C2D C7D 1.448(8) .
C3D C4D 1.3905 .
C4D C5D 1.3908 .
C5D C6D 1.3899 .
C8D C9D 1.329(16) .
C9D C10D 1.069(14) .
C10D C11D 1.6651 .
C11D C12D 1.3897 .
C11D C16D 1.3909 .
C12D C13D 1.3900 .
C13D C14D 1.3909 .
C14D C15D 1.3897 .
C15D C16D 1.3900 .
Mn5 O1E 1.841(6) .
Mn5 O3E 1.889(5) .
Mn5 N1E 1.947(6) .
Mn5 O4E 2.222(6) .
O1E C1E 1.348(7) .
O2E C7E 1.278(9) .
O2E Mn1 1.951(7) 2_665
O3E C8E 1.326(9) .
O4E C17E 1.098(17) .
N1E C7E 1.268(9) .
N1E N2E 1.443(6) .
N2E C8E 1.278(8) .
N2E Mn1 2.228(4) 2_665
C1E C6E 1.3890 .
C1E C2E 1.3909 .
C2E C3E 1.3896 .
C2E C7E 1.449(8) .
C3E C4E 1.3889 .
C4E C5E 1.3909 .
C5E C6E 1.3896 .
C8E C9E 1.433(12) .
C9E C10E 1.168(9) .
C10E C11E 1.4863 .
C11E C16E 1.3901 .
C11E C12E 1.3907 .
C12E C13E 1.3891 .
C13E C14E 1.3901 .
C14E C15E 1.3907 .
C15E C16E 1.3891 .
N3E C17E 1.441(16) .
N3E C18E 1.56(2) .
N3E C19E 1.668(16) .
