#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309689.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_4309689
loop_
_publ_author_name
'Rohith P. John'
'Kyungjae Lee'
'Beom Jin Kim'
'Byoung Jin Suh'
'Hackjune Rhee'
'Myoung Soo Lah'
_publ_section_title
;
Modulation of the Ring Size and Nuclearity of Metallamacrocycles via the
Steric Effect of Ligands: Preparation and Characterization of 18-Membered
Hexanuclear, 24-Membered Octanuclear, and 30-Membered Decanuclear Manganese
Metalladiazamacrocycles with α- and β-Branched N-Acylsalicylhydrazides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7109
_journal_page_last               7121
_journal_paper_doi               10.1021/ic050891h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C165 H235 Mn10 N35 O45'
_chemical_formula_weight         3978.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 118.231(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.044(3)
_cell_length_b                   20.7050(17)
_cell_length_c                   28.139(2)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.22
_cell_volume                     20042(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1947
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43805
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8320
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         14408
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          7.717
_refine_ls_shift/su_mean         0.197
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2583
_reflns_number_gt                4612
_reflns_number_total             14408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050891hc1_6.cif
_cod_data_source_block           complex5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4309689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.28816(5) -0.08888(8) 0.62332(7) 0.0705(5) Uani 1 1 d . . .
O1A O 0.3248(2) -0.1136(4) 0.6924(3) 0.088(2) Uani 1 1 d . . .
O2A O 0.2315(2) -0.0340(3) 0.7089(3) 0.073(2) Uani 1 1 d . . .
O3A O 0.2460(2) -0.0589(4) 0.5581(3) 0.084(2) Uani 1 1 d . . .
N1A N 0.2552(2) -0.0544(4) 0.6508(4) 0.062(2) Uani 1 1 d . . .
N2A N 0.2188(2) -0.0288(4) 0.6100(4) 0.069(3) Uani 1 1 d . . .
C1A C 0.3246(3) -0.1068(5) 0.7398(5) 0.069(3) Uani 1 1 d . . .
C2A C 0.3571(3) -0.1287(5) 0.7848(5) 0.077(3) Uani 1 1 d . . .
H2A H 0.3777 -0.1472 0.7805 0.092 Uiso 1 1 calc R . .
C3A C 0.3606(4) -0.1247(6) 0.8351(6) 0.091(4) Uani 1 1 d . . .
H3A H 0.3833 -0.1402 0.8655 0.110 Uiso 1 1 calc R . .
C4A C 0.3304(4) -0.0976(6) 0.8409(5) 0.082(4) Uani 1 1 d . . .
H4A H 0.3322 -0.0940 0.8757 0.099 Uiso 1 1 calc R . .
C5A C 0.2979(3) -0.0760(5) 0.7959(5) 0.078(3) Uani 1 1 d . . .
H5A H 0.2774 -0.0577 0.8007 0.094 Uiso 1 1 calc R . .
C6A C 0.2933(3) -0.0795(5) 0.7437(4) 0.056(3) Uani 1 1 d . . .
C7A C 0.2586(3) -0.0552(5) 0.6997(5) 0.061(3) Uani 1 1 d . . .
C8A C 0.2172(4) -0.0333(6) 0.5637(5) 0.080(4) Uani 1 1 d . . .
C9A C 0.1813(4) -0.0133(8) 0.5145(5) 0.117(5) Uani 1 1 d D . .
H9A H 0.1639 0.0140 0.5232 0.141 Uiso 1 1 calc R . .
C10A C 0.1578(4) -0.0879(12) 0.4802(6) 0.210(10) Uani 1 1 d . . .
H10A H 0.1695 -0.1028 0.4581 0.315 Uiso 1 1 calc R . .
H10B H 0.1300 -0.0800 0.4570 0.315 Uiso 1 1 calc R . .
H10C H 0.1612 -0.1210 0.5070 0.315 Uiso 1 1 calc R . .
C11A C 0.1874(8) 0.011(2) 0.4784(11) 0.45(5) Uani 1 1 d D . .
H11A H 0.1627 0.0226 0.4461 0.537 Uiso 1 1 calc R . .
H11B H 0.2026 -0.0180 0.4678 0.537 Uiso 1 1 calc R . .
C12A C 0.2108(11) 0.0722(14) 0.5073(16) 0.36(3) Uani 1 1 d D . .
H12A H 0.1937 0.1101 0.4952 0.536 Uiso 1 1 calc R . .
H12B H 0.2321 0.0781 0.4986 0.536 Uiso 1 1 calc R . .
H12C H 0.2215 0.0671 0.5463 0.536 Uiso 1 1 calc R . .
O4A O 0.2590(3) -0.1867(4) 0.6089(5) 0.140(4) Uani 1 1 d D . .
N3A N 0.2330(11) -0.2673(17) 0.6451(15) 0.36(3) Uiso 0.50 1 d PD A 1
C13A C 0.2481(9) -0.2241(15) 0.6250(16) 1.6(3) Uiso 0.50 1 d PD A 1
C14A C 0.2273(11) -0.2309(17) 0.6855(14) 0.210(17) Uiso 0.50 1 d PD A 1
H14A H 0.2085 -0.1962 0.6676 0.316 Uiso 0.50 1 calc PR A 1
H14B H 0.2522 -0.2122 0.7118 0.316 Uiso 0.50 1 calc PR A 1
H14C H 0.2176 -0.2598 0.7039 0.316 Uiso 0.50 1 calc PR A 1
C15A C 0.1990(10) -0.2926(15) 0.6004(13) 0.174(14) Uiso 0.50 1 d PD A 1
H15A H 0.1758 -0.2774 0.6020 0.261 Uiso 0.50 1 calc PR A 1
H15B H 0.1998 -0.3399 0.6017 0.261 Uiso 0.50 1 calc PR A 1
H15C H 0.1981 -0.2779 0.5667 0.261 Uiso 0.50 1 calc PR A 1
N23A N 0.2534(16) -0.2827(17) 0.560(2) 0.49(4) Uiso 0.50 1 d PD A 2
C23A C 0.2611(8) -0.2244(12) 0.5807(9) 0.120(10) Uiso 0.50 1 d PD A 2
H23A H 0.2749 -0.2037 0.5648 0.144 Uiso 0.50 1 calc PR A 2
C24A C 0.236(6) -0.326(5) 0.581(7) 2.0(6) Uiso 0.50 1 d PD A 2
H24A H 0.2166 -0.3029 0.5877 3.000 Uiso 0.50 1 calc PR A 2
H24B H 0.2555 -0.3455 0.6141 3.000 Uiso 0.50 1 calc PR A 2
H24C H 0.2222 -0.3606 0.5541 3.000 Uiso 0.50 1 calc PR A 2
C25A C 0.2617(9) -0.3069(12) 0.5202(11) 0.132(10) Uiso 0.50 1 d PD A 2
H25A H 0.2889 -0.2981 0.5303 0.199 Uiso 0.50 1 calc PR A 2
H25B H 0.2448 -0.2861 0.4857 0.199 Uiso 0.50 1 calc PR A 2
H25C H 0.2571 -0.3536 0.5169 0.199 Uiso 0.50 1 calc PR A 2
Mn1B Mn 0.18079(5) -0.00755(8) 0.64822(6) 0.0699(5) Uani 1 1 d . . .
O1B O 0.1597(2) -0.0902(3) 0.6353(3) 0.080(2) Uani 1 1 d . . .
O2B O 0.0726(2) 0.0283(3) 0.5172(3) 0.089(2) Uani 1 1 d . . .
O3B O 0.1934(2) 0.0816(3) 0.6546(3) 0.083(2) Uani 1 1 d . . .
O4B O 0.1618(3) 0.0089(5) 0.7111(4) 0.115(3) Uani 1 1 d . . .
N1B N 0.1328(3) 0.0254(4) 0.5903(3) 0.069(2) Uani 1 1 d . . .
N2B N 0.1313(2) 0.0933(5) 0.5867(4) 0.076(3) Uani 1 1 d . . .
N3B N 0.1709(8) 0.0478(12) 0.7913(10) 0.269(12) Uani 1 1 d . . .
C1B C 0.1265(3) -0.1110(6) 0.5941(5) 0.070(3) Uani 1 1 d . . .
C2B C 0.1203(4) -0.1792(7) 0.5956(5) 0.083(4) Uani 1 1 d . . .
H2B H 0.1395 -0.2053 0.6230 0.099 Uiso 1 1 calc R . .
C3B C 0.0870(5) -0.2057(6) 0.5578(6) 0.087(4) Uani 1 1 d . . .
H3B H 0.0823 -0.2505 0.5589 0.105 Uiso 1 1 calc R . .
C4B C 0.0593(4) -0.1669(8) 0.5168(6) 0.103(4) Uani 1 1 d . . .
H4B H 0.0364 -0.1862 0.4892 0.123 Uiso 1 1 calc R . .
C5B C 0.0648(4) -0.1015(6) 0.5159(5) 0.083(4) Uani 1 1 d . . .
H5B H 0.0455 -0.0759 0.4881 0.100 Uiso 1 1 calc R . .
C6B C 0.0984(3) -0.0721(6) 0.5553(4) 0.068(3) Uani 1 1 d . . .
C7B C 0.1014(3) -0.0040(6) 0.5536(5) 0.068(3) Uani 1 1 d . . .
C8B C 0.1645(4) 0.1177(6) 0.6219(5) 0.083(4) Uani 1 1 d . . .
C9B C 0.1703(6) 0.1918(8) 0.6240(8) 0.156(9) Uani 1 1 d . . .
H9B H 0.1451 0.2131 0.5993 0.188 Uiso 1 1 calc R . .
C10B C 0.2026(5) 0.2106(7) 0.6058(9) 0.199(11) Uani 1 1 d . . .
H10D H 0.2098 0.2562 0.6141 0.299 Uiso 1 1 calc R . .
H10E H 0.1920 0.2035 0.5669 0.299 Uiso 1 1 calc R . .
H10F H 0.2257 0.1836 0.6254 0.299 Uiso 1 1 calc R . .
C11B C 0.1829(7) 0.2131(12) 0.6788(14) 0.211(13) Uani 1 1 d . . .
H11C H 0.1872 0.2604 0.6805 0.254 Uiso 1 1 calc R . .
H11D H 0.2082 0.1925 0.7026 0.254 Uiso 1 1 calc R . .
C12B C 0.1558(8) 0.1992(10) 0.7009(10) 0.232(14) Uani 1 1 d . . .
H12D H 0.1299 0.2156 0.6760 0.349 Uiso 1 1 calc R . .
H12E H 0.1652 0.2203 0.7360 0.349 Uiso 1 1 calc R . .
H12F H 0.1545 0.1524 0.7052 0.349 Uiso 1 1 calc R . .
C13B C 0.1810(6) 0.0194(11) 0.7557(10) 0.201(11) Uani 1 1 d . . .
H13B H 0.2075 0.0068 0.7701 0.241 Uiso 1 1 calc R . .
C14B C 0.1379(11) 0.0576(15) 0.7808(16) 0.42(3) Uani 1 1 d . . .
H14D H 0.1365 0.0657 0.8141 0.623 Uiso 1 1 calc R . .
H14E H 0.1221 0.0198 0.7624 0.623 Uiso 1 1 calc R . .
H14F H 0.1281 0.0953 0.7571 0.623 Uiso 1 1 calc R . .
C15B C 0.203(2) 0.069(3) 0.8485(12) 1.33(11) Uani 1 1 d . . .
H15D H 0.1988 0.0482 0.8763 1.997 Uiso 1 1 calc R . .
H15E H 0.2032 0.1156 0.8519 1.997 Uiso 1 1 calc R . .
H15F H 0.2289 0.0549 0.8530 1.997 Uiso 1 1 calc R . .
Mn1C Mn 0.07185(5) 0.12358(8) 0.52167(8) 0.0848(6) Uani 1 1 d . . .
O1C O 0.0518(2) 0.1208(4) 0.5701(3) 0.093(3) Uani 1 1 d . . .
O2C O 0.06596(19) 0.3195(4) 0.5472(3) 0.071(2) Uani 1 1 d . . .
O3C O 0.0911(2) 0.1421(5) 0.4718(3) 0.096(3) Uani 1 1 d . . .
O4C O 0.0143(3) 0.1190(5) 0.4485(4) 0.113(3) Uani 1 1 d . . .
N1C N 0.0718(2) 0.2169(4) 0.5236(4) 0.066(2) Uani 1 1 d . . .
N2C N 0.0819(3) 0.2474(5) 0.4878(4) 0.082(3) Uani 1 1 d . . .
N3C N -0.0385(3) 0.0797(6) 0.3780(5) 0.090(3) Uani 1 1 d . . .
C1C C 0.0442(3) 0.1697(8) 0.5946(5) 0.087(4) Uani 1 1 d . . .
C2C C 0.0313(4) 0.1514(7) 0.6333(7) 0.114(5) Uani 1 1 d . . .
H2C H 0.0296 0.1071 0.6409 0.137 Uiso 1 1 calc R . .
C3C C 0.0218(4) 0.1968(10) 0.6581(6) 0.124(5) Uani 1 1 d . . .
H3C H 0.0115 0.1846 0.6814 0.148 Uiso 1 1 calc R . .
C4C C 0.0266(5) 0.2634(8) 0.6508(7) 0.133(6) Uani 1 1 d . . .
H4C H 0.0206 0.2952 0.6700 0.160 Uiso 1 1 calc R . .
C5C C 0.0397(4) 0.2809(7) 0.6164(5) 0.095(4) Uani 1 1 d . . .
H5C H 0.0427 0.3255 0.6114 0.113 Uiso 1 1 calc R . .
C6C C 0.0490(3) 0.2353(6) 0.5876(5) 0.068(3) Uani 1 1 d . . .
C7C C 0.0631(3) 0.2587(6) 0.5514(5) 0.063(3) Uani 1 1 d . . .
C8C C 0.0914(4) 0.2060(8) 0.4635(6) 0.091(4) Uani 1 1 d . . .
C9C C 0.1019(4) 0.2251(7) 0.4203(6) 0.118(5) Uani 1 1 d . . .
H9C H 0.1069 0.2726 0.4247 0.142 Uiso 1 1 calc R . .
C10C C 0.1384(6) 0.1953(11) 0.4242(8) 0.247(13) Uani 1 1 d . . .
H10G H 0.1396 0.1496 0.4338 0.370 Uiso 1 1 calc R . .
H10H H 0.1612 0.2179 0.4520 0.370 Uiso 1 1 calc R . .
H10I H 0.1382 0.1992 0.3894 0.370 Uiso 1 1 calc R . .
C11C C 0.0627(6) 0.2163(7) 0.3638(7) 0.146(7) Uani 1 1 d . . .
H11E H 0.0560 0.1699 0.3573 0.176 Uiso 1 1 calc R . .
H11F H 0.0410 0.2391 0.3654 0.176 Uiso 1 1 calc R . .
C12C C 0.0684(8) 0.2431(12) 0.3188(9) 0.277(13) Uani 1 1 d . . .
H12G H 0.0681 0.2904 0.3200 0.416 Uiso 1 1 calc R . .
H12H H 0.0474 0.2281 0.2842 0.416 Uiso 1 1 calc R . .
H12I H 0.0934 0.2285 0.3226 0.416 Uiso 1 1 calc R . .
C13C C -0.0092(4) 0.0758(7) 0.4263(6) 0.096(4) Uani 1 1 d . . .
H13C H -0.0060 0.0367 0.4457 0.115 Uiso 1 1 calc R . .
C14C C -0.0465(4) 0.1376(7) 0.3468(6) 0.127(5) Uani 1 1 d . . .
H14G H -0.0253 0.1686 0.3655 0.191 Uiso 1 1 calc R . .
H14H H -0.0709 0.1565 0.3419 0.191 Uiso 1 1 calc R . .
H14I H -0.0487 0.1274 0.3114 0.191 Uiso 1 1 calc R . .
C15C C -0.0642(4) 0.0243(6) 0.3553(5) 0.103(4) Uani 1 1 d . . .
H15G H -0.0585 0.0028 0.3289 0.155 Uiso 1 1 calc R . .
H15H H -0.0913 0.0390 0.3376 0.155 Uiso 1 1 calc R . .
H15I H -0.0602 -0.0060 0.3843 0.155 Uiso 1 1 calc R . .
Mn1D Mn 0.06816(5) 0.35197(8) 0.48294(6) 0.0698(5) Uani 1 1 d . . .
O1D O 0.01587(19) 0.3329(3) 0.4406(3) 0.072(2) Uani 1 1 d . . .
O2D O 0.05031(19) 0.4265(4) 0.3365(3) 0.072(2) Uani 1 1 d . . .
O3D O 0.1228(2) 0.3766(4) 0.5158(3) 0.078(2) Uani 1 1 d . . .
O4D O 0.0552(2) 0.4498(4) 0.5062(3) 0.080(2) Uani 1 1 d . . .
N1D N 0.0705(3) 0.3880(4) 0.4210(3) 0.068(2) Uani 1 1 d . . .
N2D N 0.1068(3) 0.4137(5) 0.4315(4) 0.084(3) Uani 1 1 d . . .
N3D N 0.0751(3) 0.5474(5) 0.5472(4) 0.083(3) Uani 1 1 d . . .
C1D C -0.0067(3) 0.3379(5) 0.3882(4) 0.059(3) Uani 1 1 d . . .
C2D C -0.0439(3) 0.3125(5) 0.3664(5) 0.071(3) Uani 1 1 d . . .
H2D H -0.0515 0.2900 0.3893 0.085 Uiso 1 1 calc R . .
C3D C -0.0699(3) 0.3189(5) 0.3129(5) 0.074(3) Uani 1 1 d . . .
H3D H -0.0950 0.3000 0.2993 0.089 Uiso 1 1 calc R . .
C4D C -0.0605(3) 0.3521(6) 0.2785(5) 0.080(3) Uani 1 1 d . . .
H4D H -0.0793 0.3588 0.2420 0.096 Uiso 1 1 calc R . .
C5D C -0.0232(3) 0.3756(5) 0.2978(5) 0.075(3) Uani 1 1 d . . .
H5D H -0.0160 0.3965 0.2738 0.090 Uiso 1 1 calc R . .
C6D C 0.0045(3) 0.3691(5) 0.3529(4) 0.066(3) Uani 1 1 d . . .
C7D C 0.0433(3) 0.3962(5) 0.3701(5) 0.064(3) Uani 1 1 d . . .
C8D C 0.1315(3) 0.4043(6) 0.4819(6) 0.079(3) Uani 1 1 d . . .
C9D C 0.1731(3) 0.4264(7) 0.5023(5) 0.090(4) Uani 1 1 d . . .
H9D H 0.1762 0.4366 0.4698 0.108 Uiso 1 1 calc R . .
C10D C 0.2027(3) 0.3746(9) 0.5335(6) 0.169(8) Uani 1 1 d . . .
H10J H 0.1993 0.3607 0.5642 0.253 Uiso 1 1 calc R . .
H10K H 0.2290 0.3920 0.5465 0.253 Uiso 1 1 calc R . .
H10L H 0.1990 0.3376 0.5098 0.253 Uiso 1 1 calc R . .
C11D C 0.1776(4) 0.4904(10) 0.5322(6) 0.143(7) Uani 1 1 d . . .
H11G H 0.1558 0.5197 0.5103 0.172 Uiso 1 1 calc R . .
H11H H 0.1778 0.4825 0.5670 0.172 Uiso 1 1 calc R . .
C12D C 0.2153(9) 0.5198(14) 0.5417(9) 0.305(15) Uani 1 1 d . . .
H12J H 0.2364 0.4887 0.5603 0.457 Uiso 1 1 calc R . .
H12K H 0.2204 0.5586 0.5641 0.457 Uiso 1 1 calc R . .
H12L H 0.2138 0.5316 0.5071 0.457 Uiso 1 1 calc R . .
C13D C 0.0808(4) 0.4883(7) 0.5373(5) 0.079(3) Uani 1 1 d . . .
H13D H 0.1068 0.4728 0.5552 0.095 Uiso 1 1 calc R . .
C14D C 0.0361(3) 0.5747(6) 0.5218(5) 0.094(4) Uani 1 1 d . . .
H14J H 0.0185 0.5462 0.4927 0.141 Uiso 1 1 calc R . .
H14K H 0.0366 0.6173 0.5070 0.141 Uiso 1 1 calc R . .
H14L H 0.0270 0.5790 0.5487 0.141 Uiso 1 1 calc R . .
C15D C 0.1076(4) 0.5893(6) 0.5844(6) 0.122(5) Uani 1 1 d . . .
H15J H 0.1305 0.5627 0.6061 0.183 Uiso 1 1 calc R . .
H15K H 0.0999 0.6126 0.6082 0.183 Uiso 1 1 calc R . .
H15L H 0.1138 0.6205 0.5633 0.183 Uiso 1 1 calc R . .
Mn1E Mn 0.09760(5) 0.48031(9) 0.36401(7) 0.0770(6) Uani 1 1 d . . .
O1E O 0.0776(2) 0.5398(4) 0.3932(3) 0.091(3) Uani 1 1 d . . .
O2E O 0.1820(2) 0.6241(3) 0.4110(3) 0.086(2) Uani 1 1 d . . .
O3E O 0.1269(2) 0.4269(3) 0.3410(3) 0.074(2) Uani 1 1 d . . .
N1E N 0.1444(3) 0.5332(5) 0.3868(4) 0.073(3) Uani 1 1 d . . .
N2E N 0.1721(3) 0.5066(5) 0.3735(4) 0.074(3) Uani 1 1 d . . .
C1E C 0.0899(4) 0.5976(8) 0.4133(5) 0.088(4) Uani 1 1 d . . .
C2E C 0.0663(4) 0.6341(8) 0.4285(5) 0.107(5) Uani 1 1 d . . .
H2E H 0.0424 0.6161 0.4234 0.129 Uiso 1 1 calc R . .
C3E C 0.0760(5) 0.6929(9) 0.4498(6) 0.132(6) Uani 1 1 d . . .
H3E H 0.0596 0.7160 0.4602 0.158 Uiso 1 1 calc R . .
C4E C 0.1106(5) 0.7196(7) 0.4566(6) 0.126(5) Uani 1 1 d . . .
H4E H 0.1174 0.7624 0.4702 0.151 Uiso 1 1 calc R . .
C5E C 0.1358(4) 0.6839(8) 0.4436(6) 0.116(5) Uani 1 1 d . . .
H5E H 0.1602 0.7015 0.4504 0.140 Uiso 1 1 calc R . .
C6E C 0.1251(4) 0.6232(7) 0.4209(5) 0.081(4) Uani 1 1 d . . .
C7E C 0.1514(4) 0.5924(7) 0.4050(5) 0.075(3) Uani 1 1 d . . .
C8E C 0.1608(3) 0.4517(6) 0.3513(4) 0.068(3) Uani 1 1 d . . .
C9E C 0.1854(3) 0.4123(6) 0.3334(5) 0.082(4) Uani 1 1 d . . .
H9E H 0.2121 0.4316 0.3516 0.099 Uiso 1 1 calc R . .
C10E C 0.1896(4) 0.3418(6) 0.3531(8) 0.164(8) Uani 1 1 d . . .
H10M H 0.1641 0.3206 0.3356 0.245 Uiso 1 1 calc R . .
H10N H 0.1997 0.3412 0.3923 0.245 Uiso 1 1 calc R . .
H10O H 0.2075 0.3187 0.3438 0.245 Uiso 1 1 calc R . .
C11E C 0.1696(3) 0.4228(6) 0.2724(5) 0.092(4) Uani 1 1 d . . .
H11I H 0.1434 0.4032 0.2528 0.111 Uiso 1 1 calc R . .
H11J H 0.1669 0.4697 0.2646 0.111 Uiso 1 1 calc R . .
C12E C 0.1957(6) 0.3937(9) 0.2525(7) 0.202(8) Uani 1 1 d . . .
H12M H 0.2225 0.4080 0.2756 0.303 Uiso 1 1 calc R . .
H12N H 0.1872 0.4076 0.2153 0.303 Uiso 1 1 calc R . .
H12O H 0.1944 0.3465 0.2538 0.303 Uiso 1 1 calc R . .
O4E O 0.0682(2) 0.5278(4) 0.2845(4) 0.093(3) Uani 1 1 d . . .
N3E N 0.0508(3) 0.5308(5) 0.1959(5) 0.093(3) Uani 1 1 d . . .
C13E C 0.0749(4) 0.5169(6) 0.2467(6) 0.098(4) Uani 1 1 d . . .
H13E H 0.0990 0.4973 0.2547 0.118 Uiso 1 1 calc R . .
C14E C 0.0125(4) 0.5542(8) 0.1816(6) 0.146(6) Uani 1 1 d . . .
H14M H 0.0009 0.5272 0.1987 0.220 Uiso 1 1 calc R . .
H14N H -0.0036 0.5525 0.1423 0.220 Uiso 1 1 calc R . .
H14O H 0.0142 0.5989 0.1939 0.220 Uiso 1 1 calc R . .
C15E C 0.0604(5) 0.5132(7) 0.1528(6) 0.140(6) Uani 1 1 d . . .
H15M H 0.0606 0.5522 0.1332 0.210 Uiso 1 1 calc R . .
H15N H 0.0409 0.4830 0.1278 0.210 Uiso 1 1 calc R . .
H15O H 0.0861 0.4928 0.1688 0.210 Uiso 1 1 calc R . .
O1S O 0.1521(7) 0.7933(13) 0.3505(10) 0.294(15) Uani 1 1 d . . .
N1S N 0.0993(9) 0.7500(11) 0.3189(7) 0.188(10) Uani 1 1 d . . .
C1S C 0.121(3) 0.728(4) 0.312(4) 0.91(11) Uani 1 1 d . . .
H1S H 0.1225 0.6913 0.2932 1.090 Uiso 1 1 calc R . .
C2S C 0.0798(8) 0.8011(13) 0.3268(10) 0.254(13) Uani 1 1 d . . .
H2S1 H 0.0848 0.8012 0.3643 0.382 Uiso 1 1 calc R . .
H2S2 H 0.0518 0.7965 0.3027 0.382 Uiso 1 1 calc R . .
H2S3 H 0.0890 0.8417 0.3189 0.382 Uiso 1 1 calc R . .
C3S C 0.0713(12) 0.6898(19) 0.2976(11) 0.36(3) Uani 1 1 d . . .
H3S1 H 0.0790 0.6624 0.2759 0.539 Uiso 1 1 calc R . .
H3S2 H 0.0445 0.7047 0.2754 0.539 Uiso 1 1 calc R . .
H3S3 H 0.0730 0.6651 0.3284 0.539 Uiso 1 1 calc R . .
O2S O 0.1324(11) 0.9033(18) 0.7907(15) 0.502(19) Uiso 1 1 d . . .
N2S N 0.1949(9) 0.8529(14) 0.8015(14) 0.305(11) Uiso 1 1 d . . .
C4S C 0.1572(12) 0.8517(16) 0.7686(15) 0.292(17) Uiso 1 1 d . . .
H4S H 0.1451 0.8261 0.7369 0.350 Uiso 1 1 calc R . .
C5S C 0.1974(14) 0.886(2) 0.8463(19) 0.48(3) Uiso 1 1 d . . .
H5S1 H 0.1864 0.9294 0.8353 0.722 Uiso 1 1 calc R . .
H5S2 H 0.2247 0.8895 0.8737 0.722 Uiso 1 1 calc R . .
H5S3 H 0.1829 0.8625 0.8611 0.722 Uiso 1 1 calc R . .
C6S C 0.2020(8) 0.8162(13) 0.7580(12) 0.304(14) Uiso 1 1 d . . .
H6S1 H 0.2220 0.7831 0.7757 0.456 Uiso 1 1 calc R . .
H6S2 H 0.2106 0.8470 0.7394 0.456 Uiso 1 1 calc R . .
H6S3 H 0.1777 0.7957 0.7318 0.456 Uiso 1 1 calc R . .
O3S O 0.0608(13) 1.017(2) 0.3815(16) 0.33(2) Uiso 0.50 1 d PD B -1
N3S N 0.0508(15) 0.986(2) 0.2977(16) 0.47(4) Uiso 0.50 1 d PD B -1
C7S C 0.0513(9) 0.9970(14) 0.3414(14) 0.125(10) Uiso 0.50 1 d PD B -1
H7S H 0.0297 0.9718 0.3373 0.150 Uiso 0.50 1 calc PR B -1
C8S C 0.0677(10) 1.0353(16) 0.2822(13) 0.185(15) Uiso 0.50 1 d PD B -1
H8S1 H 0.0519 1.0745 0.2742 0.277 Uiso 0.50 1 calc PR B -1
H8S2 H 0.0693 1.0219 0.2499 0.277 Uiso 0.50 1 calc PR B -1
H8S3 H 0.0939 1.0441 0.3115 0.277 Uiso 0.50 1 calc PR B -1
C9S C 0.019(2) 0.951(4) 0.258(3) 0.80(10) Uiso 0.50 1 d PD B -1
H9S1 H 0.0047 0.9298 0.2747 1.201 Uiso 0.50 1 calc PR B -1
H9S2 H 0.0284 0.9177 0.2422 1.201 Uiso 0.50 1 calc PR B -1
H9S3 H 0.0012 0.9800 0.2294 1.201 Uiso 0.50 1 calc PR B -1
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 170.8(3) . . ?
O1A Mn1A N1A 90.7(4) . . ?
O3A Mn1A N1A 80.1(3) . . ?
O1A Mn1A O2E 94.0(3) . 7_556 ?
O3A Mn1A O2E 95.2(3) . 7_556 ?
N1A Mn1A O2E 175.1(4) . 7_556 ?
O1A Mn1A O4A 90.8(4) . . ?
O3A Mn1A O4A 89.2(4) . . ?
N1A Mn1A O4A 91.6(3) . . ?
O2E Mn1A O4A 86.8(3) 7_556 . ?
O1A Mn1A N2E 89.6(3) . 7_556 ?
O3A Mn1A N2E 93.3(3) . 7_556 ?
N1A Mn1A N2E 106.3(3) . 7_556 ?
O2E Mn1A N2E 75.3(3) 7_556 7_556 ?
O4A Mn1A N2E 162.1(3) . 7_556 ?
C1A O1A Mn1A 130.3(7) . . ?
C7A O2A Mn1B 120.3(6) . . ?
C8A O3A Mn1A 114.4(7) . . ?
C7A N1A N2A 114.2(8) . . ?
C7A N1A Mn1A 131.1(7) . . ?
N2A N1A Mn1A 114.3(6) . . ?
C8A N2A N1A 109.9(9) . . ?
C8A N2A Mn1B 140.9(8) . . ?
N1A N2A Mn1B 108.5(6) . . ?
O1A C1A C2A 116.3(11) . . ?
O1A C1A C6A 122.4(10) . . ?
C2A C1A C6A 121.2(11) . . ?
C3A C2A C1A 122.3(12) . . ?
C2A C3A C4A 118.4(12) . . ?
C3A C4A C5A 119.3(12) . . ?
C4A C5A C6A 123.6(11) . . ?
C5A C6A C1A 115.1(10) . . ?
C5A C6A C7A 119.5(10) . . ?
C1A C6A C7A 125.4(10) . . ?
O2A C7A N1A 121.4(9) . . ?
O2A C7A C6A 118.7(10) . . ?
N1A C7A C6A 119.8(11) . . ?
N2A C8A O3A 121.2(11) . . ?
N2A C8A C9A 119.9(12) . . ?
O3A C8A C9A 118.7(12) . . ?
C11A C9A C8A 114.2(18) . . ?
C11A C9A C10A 99.0(18) . . ?
C8A C9A C10A 106.0(11) . . ?
C9A C11A C12A 101(2) . . ?
C13A O4A C23A 88(3) . . ?
C13A O4A Mn1A 146(2) . . ?
C23A O4A Mn1A 122.8(17) . . ?
C13A N3A C15A 106(2) . . ?
C13A N3A C14A 104(2) . . ?
C15A N3A C14A 117(3) . . ?
O4A C13A N3A 176(3) . . ?
C23A N23A C25A 127(3) . . ?
C23A N23A C24A 117(3) . . ?
C25A N23A C24A 116(3) . . ?
O4A C23A N23A 150(3) . . ?
O1B Mn1B O3B 170.2(3) . . ?
O1B Mn1B N1B 89.8(4) . . ?
O3B Mn1B N1B 80.9(4) . . ?
O1B Mn1B O2A 94.9(3) . . ?
O3B Mn1B O2A 94.5(3) . . ?
N1B Mn1B O2A 175.3(4) . . ?
O1B Mn1B O4B 90.7(4) . . ?
O3B Mn1B O4B 86.9(4) . . ?
N1B Mn1B O4B 93.4(4) . . ?
O2A Mn1B O4B 86.1(3) . . ?
O1B Mn1B N2A 93.3(3) . . ?
O3B Mn1B N2A 92.0(3) . . ?
N1B Mn1B N2A 105.2(3) . . ?
O2A Mn1B N2A 75.0(3) . . ?
O4B Mn1B N2A 160.9(3) . . ?
C1B O1B Mn1B 128.7(8) . . ?
C7B O2B Mn1C 119.9(7) . . ?
C8B O3B Mn1B 113.0(7) . . ?
C13B O4B Mn1B 127.3(15) . . ?
C7B N1B N2B 114.4(9) . . ?
C7B N1B Mn1B 131.9(8) . . ?
N2B N1B Mn1B 113.7(7) . . ?
C8B N2B N1B 109.9(9) . . ?
C8B N2B Mn1C 141.1(9) . . ?
N1B N2B Mn1C 109.0(6) . . ?
C14B N3B C13B 123(3) . . ?
C14B N3B C15B 118(3) . . ?
C13B N3B C15B 120(3) . . ?
O1B C1B C6B 125.4(11) . . ?
O1B C1B C2B 113.6(12) . . ?
C6B C1B C2B 120.8(11) . . ?
C3B C2B C1B 119.4(12) . . ?
C2B C3B C4B 119.9(12) . . ?
C5B C4B C3B 120.8(13) . . ?
C4B C5B C6B 120.9(12) . . ?
C1B C6B C5B 118.1(12) . . ?
C1B C6B C7B 124.0(11) . . ?
C5B C6B C7B 117.9(11) . . ?
O2B C7B N1B 121.3(11) . . ?
O2B C7B C6B 119.1(11) . . ?
N1B C7B C6B 119.5(11) . . ?
O3B C8B N2B 122.1(11) . . ?
O3B C8B C9B 118.6(11) . . ?
N2B C8B C9B 119.2(12) . . ?
C11B C9B C8B 108.3(18) . . ?
C11B C9B C10B 110.0(18) . . ?
C8B C9B C10B 110.3(14) . . ?
C9B C11B C12B 116(3) . . ?
O4B C13B N3B 128(2) . . ?
O1C Mn1C O3C 170.2(4) . . ?
O1C Mn1C N1C 90.3(4) . . ?
O3C Mn1C N1C 80.0(4) . . ?
O1C Mn1C O2B 92.2(3) . . ?
O3C Mn1C O2B 97.5(4) . . ?
N1C Mn1C O2B 177.5(4) . . ?
O1C Mn1C O4C 95.0(4) . . ?
O3C Mn1C O4C 84.5(4) . . ?
N1C Mn1C O4C 93.2(4) . . ?
O2B Mn1C O4C 86.4(3) . . ?
O1C Mn1C N2B 91.5(3) . . ?
O3C Mn1C N2B 92.3(3) . . ?
N1C Mn1C N2B 105.5(4) . . ?
O2B Mn1C N2B 74.6(3) . . ?
O4C Mn1C N2B 160.2(4) . . ?
C1C O1C Mn1C 128.8(9) . . ?
C7C O2C Mn1D 117.8(7) . . ?
C8C O3C Mn1C 111.3(8) . . ?
C13C O4C Mn1C 133.8(10) . . ?
C7C N1C N2C 111.8(10) . . ?
C7C N1C Mn1C 132.7(9) . . ?
N2C N1C Mn1C 115.5(7) . . ?
C8C N2C N1C 109.9(11) . . ?
C8C N2C Mn1D 139.1(11) . . ?
N1C N2C Mn1D 110.3(7) . . ?
C13C N3C C14C 121.6(13) . . ?
C13C N3C C15C 119.4(13) . . ?
C14C N3C C15C 119.0(11) . . ?
O1C C1C C6C 125.9(14) . . ?
O1C C1C C2C 115.6(14) . . ?
C6C C1C C2C 118.5(12) . . ?
C3C C2C C1C 119.7(14) . . ?
C2C C3C C4C 121.5(14) . . ?
C5C C4C C3C 119.3(14) . . ?
C4C C5C C6C 121.9(13) . . ?
C5C C6C C1C 119.0(13) . . ?
C5C C6C C7C 118.0(12) . . ?
C1C C6C C7C 123.0(13) . . ?
O2C C7C N1C 122.4(12) . . ?
O2C C7C C6C 118.3(12) . . ?
N1C C7C C6C 119.3(12) . . ?
N2C C8C O3C 123.1(13) . . ?
N2C C8C C9C 121.6(15) . . ?
O3C C8C C9C 115.3(14) . . ?
C10C C9C C8C 116.3(13) . . ?
C10C C9C C11C 116.8(14) . . ?
C8C C9C C11C 105.7(13) . . ?
C12C C11C C9C 110.0(18) . . ?
O4C C13C N3C 124.3(14) . . ?
O1D Mn1D N1D 90.6(3) . . ?
O1D Mn1D O3D 170.1(3) . . ?
N1D Mn1D O3D 79.5(3) . . ?
O1D Mn1D O2C 90.2(3) . . ?
N1D Mn1D O2C 177.3(3) . . ?
O3D Mn1D O2C 99.6(3) . . ?
O1D Mn1D N2C 89.6(3) . . ?
N1D Mn1D N2C 108.6(4) . . ?
O3D Mn1D N2C 92.8(3) . . ?
O2C Mn1D N2C 73.9(4) . . ?
O1D Mn1D O4D 92.7(3) . . ?
N1D Mn1D O4D 91.6(3) . . ?
O3D Mn1D O4D 88.4(3) . . ?
O2C Mn1D O4D 85.9(3) . . ?
N2C Mn1D O4D 159.7(4) . . ?
C1D O1D Mn1D 130.7(7) . . ?
C7D O2D Mn1E 118.6(7) . . ?
C8D O3D Mn1D 112.1(7) . . ?
C13D O4D Mn1D 124.0(8) . . ?
C7D N1D N2D 113.1(9) . . ?
C7D N1D Mn1D 131.4(8) . . ?
N2D N1D Mn1D 115.3(6) . . ?
C8D N2D N1D 109.0(9) . . ?
C8D N2D Mn1E 139.4(9) . . ?
N1D N2D Mn1E 108.2(6) . . ?
C13D N3D C14D 120.5(11) . . ?
C13D N3D C15D 121.8(11) . . ?
C14D N3D C15D 117.7(10) . . ?
O1D C1D C2D 118.1(10) . . ?
O1D C1D C6D 123.9(10) . . ?
C2D C1D C6D 118.0(10) . . ?
C3D C2D C1D 121.8(11) . . ?
C2D C3D C4D 121.2(11) . . ?
C3D C4D C5D 119.0(11) . . ?
C4D C5D C6D 121.0(11) . . ?
C1D C6D C5D 118.9(10) . . ?
C1D C6D C7D 123.7(10) . . ?
C5D C6D C7D 117.4(10) . . ?
O2D C7D N1D 121.3(10) . . ?
O2D C7D C6D 119.8(10) . . ?
N1D C7D C6D 118.9(10) . . ?
O3D C8D N2D 123.9(11) . . ?
O3D C8D C9D 117.6(11) . . ?
N2D C8D C9D 118.5(12) . . ?
C10D C9D C8D 113.1(11) . . ?
C10D C9D C11D 115.8(12) . . ?
C8D C9D C11D 107.1(11) . . ?
C12D C11D C9D 107.4(17) . . ?
O4D C13D N3D 126.0(12) . . ?
O1E Mn1E O3E 169.6(3) . . ?
O1E Mn1E N1E 90.4(4) . . ?
O3E Mn1E N1E 79.5(4) . . ?
O1E Mn1E O2D 92.1(3) . . ?
O3E Mn1E O2D 98.0(3) . . ?
N1E Mn1E O2D 176.3(4) . . ?
O1E Mn1E O4E 91.6(3) . . ?
O3E Mn1E O4E 91.2(3) . . ?
N1E Mn1E O4E 92.3(3) . . ?
O2D Mn1E O4E 85.0(3) . . ?
O1E Mn1E N2D 88.0(4) . . ?
O3E Mn1E N2D 92.9(3) . . ?
N1E Mn1E N2D 108.4(4) . . ?
O2D Mn1E N2D 74.4(3) . . ?
O4E Mn1E N2D 159.3(3) . . ?
C1E O1E Mn1E 130.8(8) . . ?
C7E O2E Mn1A 117.9(7) . 7_556 ?
C8E O3E Mn1E 113.6(7) . . ?
C7E N1E N2E 115.3(10) . . ?
C7E N1E Mn1E 129.8(9) . . ?
N2E N1E Mn1E 114.1(7) . . ?
C8E N2E N1E 110.4(9) . . ?
C8E N2E Mn1A 139.3(8) . 7_556 ?
N1E N2E Mn1A 106.9(7) . 7_556 ?
O1E C1E C6E 123.3(12) . . ?
O1E C1E C2E 117.4(14) . . ?
C6E C1E C2E 119.3(14) . . ?
C3E C2E C1E 122.7(15) . . ?
C2E C3E C4E 118.7(14) . . ?
C3E C4E C5E 120.5(15) . . ?
C6E C5E C4E 120.0(15) . . ?
C5E C6E C1E 118.8(13) . . ?
C5E C6E C7E 116.0(13) . . ?
C1E C6E C7E 125.2(13) . . ?
O2E C7E N1E 122.1(11) . . ?
O2E C7E C6E 118.7(12) . . ?
N1E C7E C6E 119.2(13) . . ?
N2E C8E O3E 122.4(10) . . ?
N2E C8E C9E 121.1(11) . . ?
O3E C8E C9E 116.5(11) . . ?
C8E C9E C10E 111.5(10) . . ?
C8E C9E C11E 108.0(10) . . ?
C10E C9E C11E 116.9(11) . . ?
C12E C11E C9E 111.9(12) . . ?
C13E O4E Mn1E 125.1(9) . . ?
C13E N3E C14E 119.5(13) . . ?
C13E N3E C15E 120.6(13) . . ?
C14E N3E C15E 119.2(12) . . ?
O4E C13E N3E 124.3(14) . . ?
C1S N1S C2S 155(6) . . ?
C1S N1S C3S 94(6) . . ?
C2S N1S C3S 109(3) . . ?
N1S C1S O1S 87(7) . . ?
C4S N2S C5S 103(4) . . ?
C4S N2S C6S 90(3) . . ?
C5S N2S C6S 168(4) . . ?
N2S C4S O2S 111(3) . . ?
C7S N3S C8S 113(3) . . ?
C7S N3S C9S 118(4) . . ?
C8S N3S C9S 120(3) . . ?
O3S C7S N3S 159(4) . . ?
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(8) . ?
Mn1A O3A 1.899(7) . ?
Mn1A N1A 1.924(8) . ?
Mn1A O2E 1.971(8) 7_556 ?
Mn1A O4A 2.263(9) . ?
Mn1A N2E 2.278(10) 7_556 ?
O1A C1A 1.342(12) . ?
O2A C7A 1.281(11) . ?
O2A Mn1B 1.984(7) . ?
O3A C8A 1.320(13) . ?
N1A C7A 1.317(12) . ?
N1A N2A 1.440(10) . ?
N2A C8A 1.277(13) . ?
N2A Mn1B 2.250(9) . ?
C1A C2A 1.379(14) . ?
C1A C6A 1.398(13) . ?
C2A C3A 1.356(14) . ?
C3A C4A 1.385(15) . ?
C4A C5A 1.378(14) . ?
C5A C6A 1.395(13) . ?
C6A C7A 1.427(13) . ?
C8A C9A 1.489(15) . ?
C9A C11A 1.26(3) . ?
C9A C10A 1.82(2) . ?
C11A C12A 1.54(2) . ?
O4A C13A 1.083(18) . ?
O4A C23A 1.143(16) . ?
N3A C13A 1.336(19) . ?
N3A C15A 1.43(2) . ?
N3A C14A 1.464(19) . ?
N23A C23A 1.315(18) . ?
N23A C25A 1.388(18) . ?
N23A C24A 1.43(3) . ?
Mn1B O1B 1.859(7) . ?
Mn1B O3B 1.898(7) . ?
Mn1B N1B 1.935(9) . ?
Mn1B O4B 2.246(10) . ?
O1B C1B 1.335(12) . ?
O2B C7B 1.293(12) . ?
O2B Mn1C 1.978(7) . ?
O3B C8B 1.303(12) . ?
O4B C13B 1.14(2) . ?
N1B C7B 1.320(12) . ?
N1B N2B 1.409(11) . ?
N2B C8B 1.304(13) . ?
N2B Mn1C 2.262(9) . ?
N3B C14B 1.19(3) . ?
N3B C13B 1.37(2) . ?
N3B C15B 1.57(4) . ?
C1B C6B 1.382(14) . ?
C1B C2B 1.436(14) . ?
C2B C3B 1.348(15) . ?
C3B C4B 1.401(16) . ?
C4B C5B 1.375(15) . ?
C5B C6B 1.394(15) . ?
C6B C7B 1.418(14) . ?
C8B C9B 1.548(18) . ?
C9B C11B 1.45(3) . ?
C9B C10B 1.62(2) . ?
C11B C12B 1.48(3) . ?
Mn1C O1C 1.864(8) . ?
Mn1C O3C 1.918(9) . ?
Mn1C N1C 1.933(9) . ?
Mn1C O4C 2.217(9) . ?
O1C C1C 1.336(13) . ?
O2C C7C 1.274(12) . ?
O2C Mn1D 1.969(7) . ?
O3C C8C 1.344(14) . ?
O4C C13C 1.221(14) . ?
N1C C7C 1.315(12) . ?
N1C N2C 1.392(11) . ?
N2C C8C 1.261(15) . ?
N2C Mn1D 2.218(10) . ?
N3C C13C 1.300(15) . ?
N3C C14C 1.431(14) . ?
N3C C15C 1.459(14) . ?
C1C C6C 1.398(15) . ?
C1C C2C 1.452(17) . ?
C2C C3C 1.325(17) . ?
C3C C4C 1.418(18) . ?
C4C C5C 1.341(16) . ?
C5C C6C 1.400(15) . ?
C6C C7C 1.451(15) . ?
C8C C9C 1.507(17) . ?
C9C C10C 1.508(18) . ?
C9C C11C 1.61(2) . ?
C11C C12C 1.49(2) . ?
Mn1D O1D 1.855(7) . ?
Mn1D N1D 1.939(9) . ?
Mn1D O3D 1.949(7) . ?
Mn1D O4D 2.259(8) . ?
O1D C1D 1.317(11) . ?
O2D C7D 1.270(11) . ?
O2D Mn1E 1.973(7) . ?
O3D C8D 1.289(12) . ?
O4D C13D 1.253(13) . ?
N1D C7D 1.331(12) . ?
N1D N2D 1.407(11) . ?
N2D C8D 1.296(13) . ?
N2D Mn1E 2.234(10) . ?
N3D C13D 1.297(13) . ?
N3D C14D 1.454(13) . ?
N3D C15D 1.485(13) . ?
C1D C2D 1.385(13) . ?
C1D C6D 1.414(13) . ?
C2D C3D 1.368(13) . ?
C3D C4D 1.372(13) . ?
C4D C5D 1.378(13) . ?
C5D C6D 1.416(13) . ?
C6D C7D 1.466(14) . ?
C8D C9D 1.515(15) . ?
C9D C10D 1.517(16) . ?
C9D C11D 1.533(19) . ?
C11D C12D 1.50(3) . ?
Mn1E O1E 1.847(8) . ?
Mn1E O3E 1.912(7) . ?
Mn1E N1E 1.961(9) . ?
Mn1E O4E 2.205(9) . ?
O1E C1E 1.313(14) . ?
O2E C7E 1.303(13) . ?
O2E Mn1A 1.971(8) 7_556 ?
O3E C8E 1.316(12) . ?
N1E C7E 1.308(13) . ?
N1E N2E 1.410(11) . ?
N2E C8E 1.271(12) . ?
N2E Mn1A 2.278(9) 7_556 ?
C1E C6E 1.390(16) . ?
C1E C2E 1.409(15) . ?
C2E C3E 1.329(17) . ?
C3E C4E 1.387(17) . ?
C4E C5E 1.415(17) . ?
C5E C6E 1.380(16) . ?
C6E C7E 1.448(15) . ?
C8E C9E 1.517(14) . ?
C9E C10E 1.543(15) . ?
C9E C11E 1.540(15) . ?
C11E C12E 1.501(19) . ?
O4E C13E 1.229(14) . ?
N3E C13E 1.320(14) . ?
N3E C14E 1.435(15) . ?
N3E C15E 1.473(15) . ?
O1S C1S 1.80(11) . ?
N1S C1S 1.05(5) . ?
N1S C2S 1.38(2) . ?
N1S C3S 1.58(3) . ?
O2S C4S 1.74(4) . ?
N2S C4S 1.32(4) . ?
N2S C5S 1.40(4) . ?
N2S C6S 1.57(3) . ?
O3S C7S 1.088(18) . ?
N3S C7S 1.242(19) . ?
N3S C8S 1.39(2) . ?
N3S C9S 1.43(2) . ?
