#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023431.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_7023431
loop_
_publ_author_name
'Alcazar, Laura'
'Cordero, Beatriz'
'Esteban, Jordi'
'Tangoulis, Vassilis'
'Font-Bardia, Mercè'
'Calvet, Teresa'
'Escuer, Albert'
_publ_section_title
;
 Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a
 large spin ground state in pyridyloximate chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12334
_journal_page_last               12345
_journal_paper_doi               10.1039/c3dt51329g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C94 H62 Mn10 N20 O28, 5(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C104 H81 Mn10 N25 O30'
_chemical_formula_weight         2710.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.3150(10)
_cell_angle_beta                 115.9110(10)
_cell_angle_gamma                104.1330(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6596(3)
_cell_length_b                   15.8014(3)
_cell_length_c                   16.1286(5)
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7875
_cell_measurement_theta_min      2.179
_cell_volume                     2919.33(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      1003(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11432
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8956
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11432
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0350
_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)+(0.0662P)²+4.4131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                10306
_reflns_number_total             11432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51329g.txt
_cod_data_source_block           af05fua1na
_cod_original_cell_volume        2919.32(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.98045(3) 0.67197(3) -0.09321(3) 0.01513(10) Uani 1 1 d .
Mn2 Mn 0.87062(3) 0.46780(3) -0.04900(3) 0.01475(10) Uani 1 1 d U
Mn3 Mn 0.91595(3) 0.69573(3) 0.08892(3) 0.01547(10) Uani 1 1 d U
Mn4 Mn 0.83579(3) 0.23465(3) -0.16245(3) 0.01611(10) Uani 1 1 d U
Mn5 Mn 1.04418(3) 0.56300(3) 0.17658(3) 0.01507(10) Uani 1 1 d .
O1 O 0.92382(15) 0.57635(13) 0.07970(13) 0.0161(4) Uani 1 1 d .
O2 O 0.97792(15) 0.53909(13) -0.07080(13) 0.0155(4) Uani 1 1 d .
O3 O 0.85534(15) 0.36175(13) -0.15541(13) 0.0164(4) Uani 1 1 d .
O4 O 1.02059(15) 0.73313(13) 0.05459(13) 0.0155(4) Uani 1 1 d .
O5 O 1.05743(15) 0.52143(13) -0.19682(14) 0.0188(4) Uani 1 1 d .
O6 O 0.83553(15) 0.45192(13) -0.27871(14) 0.0186(4) Uani 1 1 d .
O7 O 1.06917(16) 0.66398(14) 0.29876(14) 0.0207(4) Uani 1 1 d .
O8 O 1.09301(16) 0.78784(14) 0.25836(14) 0.0218(4) Uani 1 1 d U
O9 O 0.75860(16) 0.39259(14) -0.03314(15) 0.0219(4) Uani 1 1 d .
O10 O 0.76396(17) 0.24720(14) -0.07123(15) 0.0237(4) Uani 1 1 d .
O11 O 0.73834(17) 0.49289(15) -0.14668(15) 0.0244(4) Uani 1 1 d U
O12 O 0.6338(2) -0.0464(2) -0.2918(3) 0.0603(8) Uani 1 1 d .
O13 O 0.76028(17) 0.63661(15) -0.04667(15) 0.0259(4) Uani 1 1 d U
O14 O 0.8570(2) 0.91930(17) 0.20559(19) 0.0361(5) Uani 1 1 d .
N1 N 1.09363(19) 0.79540(16) -0.09903(17) 0.0196(5) Uani 1 1 d .
N2 N 1.07095(19) 0.61323(16) -0.16410(17) 0.0180(4) Uani 1 1 d .
N3 N 1.2129(2) 0.6061(2) -0.2860(2) 0.0340(6) Uani 1 1 d .
N4 N 0.83590(19) 0.71177(17) -0.17705(17) 0.0191(5) Uani 1 1 d .
N5 N 0.83942(18) 0.54034(16) -0.24936(17) 0.0174(4) Uani 1 1 d .
N6 N 0.5926(2) 0.4036(2) -0.4819(2) 0.0353(6) Uani 1 1 d .
N7 N 0.6768(2) 0.18356(18) -0.28754(19) 0.0259(5) Uani 1 1 d U
N8 N 0.78339(17) 0.09639(15) -0.19646(16) 0.0133(4) Uani 1 1 d U
N9 N 0.8347(2) 0.68250(17) 0.16438(18) 0.0218(5) Uani 1 1 d U
N10 N 0.90751(16) 0.82118(14) 0.12355(15) 0.0113(4) Uani 1 1 d U
C1 C 1.1075(2) 0.8894(2) -0.0615(2) 0.0256(6) Uani 1 1 d .
H1 H 1.0743 0.9070 -0.0259 0.031 Uiso 1 1 calc R
C2 C 1.1697(3) 0.9594(2) -0.0747(3) 0.0321(7) Uani 1 1 d .
H2 H 1.1778 1.0232 -0.0486 0.039 Uiso 1 1 calc R
C3 C 1.2196(3) 0.9336(2) -0.1271(3) 0.0349(7) Uani 1 1 d .
H3 H 1.2609 0.9797 -0.1375 0.042 Uiso 1 1 calc R
C4 C 1.2077(3) 0.8388(2) -0.1641(2) 0.0283(6) Uani 1 1 d .
H4 H 1.2417 0.8208 -0.1988 0.034 Uiso 1 1 calc R
C5 C 1.1447(2) 0.7708(2) -0.1492(2) 0.0216(6) Uani 1 1 d .
C6 C 1.1296(2) 0.6701(2) -0.1834(2) 0.0187(5) Uani 1 1 d .
C7 C 1.1776(2) 0.6351(2) -0.2391(2) 0.0218(6) Uani 1 1 d .
C8 C 0.8331(2) 0.7984(2) -0.1373(2) 0.0246(6) Uani 1 1 d .
H8 H 0.8881 0.8429 -0.0693 0.029 Uiso 1 1 calc R
C9 C 0.7500(2) 0.8222(2) -0.1958(2) 0.0272(6) Uani 1 1 d .
H9 H 0.7495 0.8819 -0.1672 0.033 Uiso 1 1 calc R
C10 C 0.6685(2) 0.7566(2) -0.2966(2) 0.0269(6) Uani 1 1 d .
H10 H 0.6131 0.7720 -0.3368 0.032 Uiso 1 1 calc R
C11 C 0.6694(2) 0.6677(2) -0.3378(2) 0.0236(6) Uani 1 1 d .
H11 H 0.6142 0.6226 -0.4056 0.028 Uiso 1 1 calc R
C12 C 0.7534(2) 0.6463(2) -0.2772(2) 0.0190(5) Uani 1 1 d .
C13 C 0.7561(2) 0.55234(19) -0.3111(2) 0.0182(5) Uani 1 1 d .
C14 C 0.6642(2) 0.4707(2) -0.4071(2) 0.0223(6) Uani 1 1 d .
C15 C 1.0849(2) 0.7517(2) 0.3157(2) 0.0216(6) Uani 1 1 d .
C16 C 1.0890(3) 0.8118(2) 0.4070(3) 0.0381(8) Uani 1 1 d .
C17 C 1.0580(4) 0.7708(3) 0.4611(3) 0.0558(11) Uani 1 1 d .
H17 H 1.0345 0.7042 0.4407 0.067 Uiso 1 1 calc R
C18 C 1.0622(8) 0.8294(4) 0.5457(6) 0.108(3) Uani 1 1 d .
H18 H 1.0414 0.8020 0.5823 0.129 Uiso 1 1 calc R
C19 C 1.0963(9) 0.9267(5) 0.5756(6) 0.130(3) Uani 1 1 d .
H19 H 1.0996 0.9656 0.6330 0.156 Uiso 1 1 calc R
C20 C 1.1261(7) 0.9679(4) 0.5216(5) 0.101(2) Uani 1 1 d .
H20 H 1.1490 1.0345 0.5422 0.122 Uiso 1 1 calc R
C21 C 1.1220(5) 0.9108(3) 0.4372(4) 0.0590(12) Uani 1 1 d .
H21 H 1.1414 0.9387 0.4003 0.071 Uiso 1 1 calc R
C22 C 0.7224(2) 0.3033(2) -0.0502(2) 0.0201(5) Uani 1 1 d .
C23 C 0.6240(2) 0.2672(2) -0.0422(2) 0.0278(6) Uani 1 1 d U
C24 C 0.5734(3) 0.3270(2) -0.0217(3) 0.0315(7) Uani 1 1 d .
H24 H 0.6000 0.3901 -0.0145 0.038 Uiso 1 1 calc R
C25 C 0.4842(3) 0.2935(3) -0.0119(3) 0.0482(9) Uani 1 1 d .
H25 H 0.4491 0.3331 -0.0007 0.058 Uiso 1 1 calc R
C26 C 0.4473(4) 0.2011(4) -0.0188(5) 0.0693(14) Uani 1 1 d .
H26 H 0.3890 0.1792 -0.0097 0.083 Uiso 1 1 calc R
C27 C 0.4971(5) 0.1416(4) -0.0393(5) 0.0800(17) Uani 1 1 d .
H27 H 0.4715 0.0791 -0.0448 0.096 Uiso 1 1 calc R
C28 C 0.5849(3) 0.1737(3) -0.0518(4) 0.0525(10) Uani 1 1 d U
H28 H 0.6173 0.1327 -0.0666 0.063 Uiso 1 1 calc R
C29 C 0.6790(3) 0.0399(2) -0.2668(3) 0.0361(7) Uani 1 1 d U
C30 C 0.6135(3) 0.0889(3) -0.3183(3) 0.0426(8) Uani 1 1 d .
C32 C 0.6284(3) 0.2355(2) -0.3317(2) 0.0323(7) Uani 1 1 d .
H32 H 0.6717 0.3004 -0.3102 0.039 Uiso 1 1 calc R
C33 C 0.5159(3) 0.1930(3) -0.4079(3) 0.0479(9) Uani 1 1 d .
H33 H 0.4839 0.2285 -0.4387 0.057 Uiso 1 1 calc R
C34 C 0.4517(4) 0.0978(4) -0.4378(4) 0.0724(15) Uani 1 1 d .
H34 H 0.3754 0.0689 -0.4878 0.087 Uiso 1 1 calc R
C35 C 0.5010(4) 0.0452(4) -0.3933(5) 0.0762(17) Uani 1 1 d .
H35 H 0.4582 -0.0196 -0.4139 0.091 Uiso 1 1 calc R
C36 C 0.7045(2) 0.5568(2) -0.1270(2) 0.0191(5) Uani 1 1 d .
C37 C 0.5888(2) 0.5391(2) -0.2062(2) 0.0213(5) Uani 1 1 d .
C38 C 0.5536(3) 0.6129(2) -0.1936(2) 0.0294(6) Uani 1 1 d .
H38 H 0.6012 0.6729 -0.1360 0.035 Uiso 1 1 calc R
C39 C 0.4475(3) 0.5973(3) -0.2666(3) 0.0412(8) Uani 1 1 d .
H39 H 0.4237 0.6467 -0.2577 0.049 Uiso 1 1 calc R
C40 C 0.3775(3) 0.5093(3) -0.3521(3) 0.0434(9) Uani 1 1 d .
H40 H 0.3064 0.4992 -0.4011 0.052 Uiso 1 1 calc R
C41 C 0.4123(3) 0.4350(3) -0.3659(3) 0.0400(8) Uani 1 1 d .
H41 H 0.3646 0.3754 -0.4241 0.048 Uiso 1 1 calc R
C42 C 0.5181(3) 0.4499(2) -0.2927(2) 0.0295(6) Uani 1 1 d .
H42 H 0.5416 0.4003 -0.3015 0.035 Uiso 1 1 calc R
C43 C 0.8643(2) 0.8428(2) 0.1772(2) 0.0237(6) Uani 1 1 d U
C44 C 0.8206(3) 0.7640(2) 0.2019(2) 0.0284(6) Uani 1 1 d .
C46 C 0.7950(3) 0.6039(2) 0.1790(2) 0.0288(6) Uani 1 1 d .
H46 H 0.8034 0.5479 0.1527 0.035 Uiso 1 1 calc R
C47 C 0.7427(3) 0.6068(3) 0.2323(3) 0.0391(8) Uani 1 1 d .
H47 H 0.7164 0.5531 0.2422 0.047 Uiso 1 1 calc R
C48 C 0.7295(4) 0.6892(3) 0.2709(3) 0.0474(9) Uani 1 1 d .
H48 H 0.6944 0.6917 0.3071 0.057 Uiso 1 1 calc R
C49 C 0.7690(3) 0.7687(3) 0.2553(3) 0.0408(8) Uani 1 1 d .
H49 H 0.7606 0.8248 0.2809 0.049 Uiso 1 1 calc R
N1W N 0.6006(7) 0.1128(5) 0.2250(5) 0.0610(6) Uani 0.50 1 d PD
C1W C 0.6272(7) 0.2126(6) 0.3921(5) 0.0454(6) Uani 0.50 1 d PD
C2W C 0.6076(6) 0.1581(5) 0.2938(5) 0.0416(5) Uani 0.50 1 d PD
N2W N 0.2476(3) 0.1728(3) 0.4871(3) 0.0610(6) Uani 1 1 d D
C3W C 0.0825(3) 0.1397(3) 0.3130(3) 0.0454(6) Uani 1 1 d D
C4W C 0.1747(3) 0.1575(3) 0.4091(3) 0.0416(5) Uani 1 1 d D
N3W N 0.0772(3) 0.3687(3) 0.4111(3) 0.0610(6) Uani 1 1 d D
C5W C 0.1008(3) 0.5451(3) 0.4569(3) 0.0454(6) Uani 1 1 d D
C6W C 0.0881(3) 0.4472(3) 0.4322(3) 0.0416(5) Uani 1 1 d D
O1W O 1.0489(2) 0.96974(17) 0.11454(18) 0.0352(5) 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'
Mn Mn 0.3368 0.7283 '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'
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
O4 Mn1 O2 85.26(7) . .
O4 Mn1 N1 102.62(8) . .
O2 Mn1 N1 139.09(7) . .
O4 Mn1 N2 132.76(8) . .
O2 Mn1 N2 74.65(7) . .
N1 Mn1 N2 70.76(8) . .
O4 Mn1 N4 101.65(7) . .
O2 Mn1 N4 130.86(7) . .
N1 Mn1 N4 87.36(8) . .
N2 Mn1 N4 123.94(8) . .
O4 Mn1 N5 139.07(8) . .
O2 Mn1 N5 73.43(7) . .
N1 Mn1 N5 116.48(8) . .
N2 Mn1 N5 74.98(8) . .
N4 Mn1 N5 70.08(8) . .
O3 Mn2 O2 80.77(7) . .
O3 Mn2 O9 97.36(8) . .
O2 Mn2 O9 177.63(8) . .
O3 Mn2 O1 165.26(8) . .
O2 Mn2 O1 93.65(8) . .
O9 Mn2 O1 88.51(8) . .
O3 Mn2 O11 96.49(8) . .
O2 Mn2 O11 94.88(8) . .
O9 Mn2 O11 83.85(8) . .
O1 Mn2 O11 97.58(8) . .
O3 Mn2 O2 90.22(7) . 2_765
O2 Mn2 O2 83.27(7) . 2_765
O9 Mn2 O2 98.23(7) . 2_765
O1 Mn2 O2 75.52(7) . 2_765
O11 Mn2 O2 172.68(7) . 2_765
O3 Mn2 Mn5 41.12(5) . 2_765
O2 Mn2 Mn5 39.71(5) . 2_765
O9 Mn2 Mn5 138.34(6) . 2_765
O1 Mn2 Mn5 132.44(6) . 2_765
O11 Mn2 Mn5 95.71(6) . 2_765
O2 Mn2 Mn5 87.41(5) 2_765 2_765
O3 Mn2 Mn5 127.79(5) . .
O2 Mn2 Mn5 89.73(5) . .
O9 Mn2 Mn5 92.58(6) . .
O1 Mn2 Mn5 38.01(5) . .
O11 Mn2 Mn5 135.59(6) . .
O2 Mn2 Mn5 37.58(4) 2_765 .
Mn5 Mn2 Mn5 114.640(15) 2_765 .
O3 Mn2 Mn2 84.53(6) . 2_765
O2 Mn2 Mn2 45.83(5) . 2_765
O9 Mn2 Mn2 135.65(6) . 2_765
O1 Mn2 Mn2 81.85(5) . 2_765
O11 Mn2 Mn2 140.22(6) . 2_765
O2 Mn2 Mn2 37.44(5) 2_765 2_765
Mn5 Mn2 Mn2 59.763(14) 2_765 2_765
Mn5 Mn2 Mn2 54.877(13) . 2_765
O4 Mn3 O1 94.99(8) . .
O4 Mn3 N10 93.79(8) . .
O1 Mn3 N10 168.26(8) . .
O4 Mn3 N9 164.98(9) . .
O1 Mn3 N9 89.55(9) . .
N10 Mn3 N9 80.04(9) . .
O4 Mn3 O13 105.41(8) . .
O1 Mn3 O13 96.40(8) . .
N10 Mn3 O13 88.75(8) . .
N9 Mn3 O13 88.24(9) . .
O4 Mn3 O8 77.71(7) . .
O1 Mn3 O8 91.95(7) . .
N10 Mn3 O8 82.32(7) . .
N9 Mn3 O8 87.84(8) . .
O13 Mn3 O8 170.75(7) . .
O4 Mn3 Mn4 34.91(5) . 2_765
O1 Mn3 Mn4 83.40(6) . 2_765
N10 Mn3 Mn4 99.54(6) . 2_765
N9 Mn3 Mn4 132.25(7) . 2_765
O13 Mn3 Mn4 139.42(6) . 2_765
O8 Mn3 Mn4 45.57(5) . 2_765
O4 Mn4 O3 99.05(8) 2_765 .
O4 Mn4 N8 93.62(8) 2_765 .
O3 Mn4 N8 167.28(8) . .
O4 Mn4 N7 173.49(9) 2_765 .
O3 Mn4 N7 86.89(9) . .
N8 Mn4 N7 80.40(9) . .
O4 Mn4 O10 95.55(8) 2_765 .
O3 Mn4 O10 92.81(8) . .
N8 Mn4 O10 87.00(8) . .
N7 Mn4 O10 86.77(9) . .
O4 Mn4 O8 84.40(7) 2_765 2_765
O3 Mn4 O8 90.69(7) . 2_765
N8 Mn4 O8 89.47(8) . 2_765
N7 Mn4 O8 92.90(9) . 2_765
O10 Mn4 O8 176.46(7) . 2_765
O4 Mn4 Mn3 34.89(5) 2_765 2_765
O3 Mn4 Mn3 85.21(5) . 2_765
N8 Mn4 Mn3 104.86(6) . 2_765
N7 Mn4 Mn3 144.33(8) . 2_765
O10 Mn4 Mn3 128.30(6) . 2_765
O8 Mn4 Mn3 52.55(5) 2_765 2_765
O2 Mn5 O3 84.52(8) 2_765 2_765
O2 Mn5 O1 88.75(8) 2_765 .
O3 Mn5 O1 91.51(8) 2_765 .
O2 Mn5 O6 92.33(8) 2_765 2_765
O3 Mn5 O6 90.67(8) 2_765 2_765
O1 Mn5 O6 177.65(8) . 2_765
O2 Mn5 O5 92.74(8) 2_765 2_765
O3 Mn5 O5 176.57(8) 2_765 2_765
O1 Mn5 O5 90.50(8) . 2_765
O6 Mn5 O5 87.37(8) 2_765 2_765
O2 Mn5 O7 173.63(8) 2_765 .
O3 Mn5 O7 99.90(8) 2_765 .
O1 Mn5 O7 95.68(8) . .
O6 Mn5 O7 83.09(8) 2_765 .
O5 Mn5 O7 82.66(8) 2_765 .
O2 Mn5 Mn2 42.36(6) 2_765 2_765
O3 Mn5 Mn2 42.23(5) 2_765 2_765
O1 Mn5 Mn2 92.04(5) . 2_765
O6 Mn5 Mn2 90.16(6) 2_765 2_765
O5 Mn5 Mn2 134.90(6) 2_765 2_765
O7 Mn5 Mn2 141.63(6) . 2_765
O2 Mn5 Mn2 49.36(6) 2_765 .
O3 Mn5 Mn2 89.81(6) 2_765 .
O1 Mn5 Mn2 39.47(5) . .
O6 Mn5 Mn2 141.43(6) 2_765 .
O5 Mn5 Mn2 89.98(6) 2_765 .
O7 Mn5 Mn2 134.65(6) . .
Mn2 Mn5 Mn2 65.360(15) 2_765 .
Mn5 O1 Mn3 125.05(10) . .
Mn5 O1 Mn2 102.52(8) . .
Mn3 O1 Mn2 123.48(9) . .
Mn5 O2 Mn2 97.93(8) 2_765 .
Mn5 O2 Mn1 116.06(8) 2_765 .
Mn2 O2 Mn1 122.67(9) . .
Mn5 O2 Mn2 93.07(7) 2_765 2_765
Mn2 O2 Mn2 96.73(7) . 2_765
Mn1 O2 Mn2 123.86(8) . 2_765
Mn5 O3 Mn2 96.64(8) 2_765 .
Mn5 O3 Mn4 125.49(9) 2_765 .
Mn2 O3 Mn4 125.74(9) . .
Mn3 O4 Mn4 110.20(9) . 2_765
Mn3 O4 Mn1 121.52(9) . .
Mn4 O4 Mn1 119.07(9) 2_765 .
N2 O5 Mn5 114.82(15) . 2_765
N5 O6 Mn5 114.65(15) . 2_765
C15 O7 Mn5 126.38(17) . .
C15 O8 Mn4 132.82(18) . 2_765
C15 O8 Mn3 107.95(17) . .
Mn4 O8 Mn3 81.88(6) 2_765 .
C22 O9 Mn2 131.08(18) . .
C22 O10 Mn4 130.57(18) . .
C36 O11 Mn2 130.82(18) . .
C36 O13 Mn3 133.44(18) . .
C1 N1 C5 118.6(2) . .
C1 N1 Mn1 124.35(19) . .
C5 N1 Mn1 116.91(18) . .
C6 N2 O5 117.3(2) . .
C6 N2 Mn1 117.95(18) . .
O5 N2 Mn1 124.31(16) . .
C8 N4 C12 118.6(2) . .
C8 N4 Mn1 124.36(18) . .
C12 N4 Mn1 116.74(17) . .
C13 N5 O6 117.2(2) . .
C13 N5 Mn1 118.36(18) . .
O6 N5 Mn1 124.40(15) . .
C30 N7 C32 119.8(3) . .
C30 N7 Mn4 112.1(2) . .
C32 N7 Mn4 127.6(2) . .
C29 N8 Mn4 118.0(2) . .
C44 N9 C46 119.4(2) . .
C44 N9 Mn3 112.96(19) . .
C46 N9 Mn3 127.6(2) . .
C43 N10 Mn3 118.76(18) . .
N1 C1 C2 121.8(3) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C2 C3 119.2(3) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 115.4(2) . .
C4 C5 C6 123.3(3) . .
N2 C6 C7 121.3(2) . .
N2 C6 C5 118.3(2) . .
C7 C6 C5 120.4(2) . .
N3 C7 C6 178.1(3) . .
N4 C8 C9 121.6(3) . .
N4 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C10 C9 C8 119.4(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 119.7(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 119.4(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
N4 C12 C11 121.3(2) . .
N4 C12 C13 115.3(2) . .
C11 C12 C13 123.2(2) . .
N5 C13 C14 119.8(2) . .
N5 C13 C12 118.4(2) . .
C14 C13 C12 121.6(2) . .
N6 C14 C13 177.4(3) . .
O8 C15 O7 124.0(2) . .
O8 C15 C16 118.9(3) . .
O7 C15 C16 117.1(3) . .
C17 C16 C21 119.5(3) . .
C17 C16 C15 121.3(3) . .
C21 C16 C15 119.2(3) . .
C16 C17 C18 119.6(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.4(5) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 120.4(6) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.0(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.1(4) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
O10 C22 O9 124.8(3) . .
O10 C22 C23 119.5(3) . .
O9 C22 C23 115.8(2) . .
C28 C23 C24 119.5(3) . .
C28 C23 C22 119.4(3) . .
C24 C23 C22 121.0(3) . .
C25 C24 C23 120.5(3) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 119.9(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 119.7(4) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 120.9(5) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C23 C28 C27 119.5(4) . .
C23 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
O12 C29 N8 125.0(3) . .
O12 C29 C30 120.3(3) . .
N8 C29 C30 114.6(3) . .
N7 C30 C35 120.5(4) . .
N7 C30 C29 113.7(3) . .
C35 C30 C29 125.7(4) . .
N7 C32 C33 120.8(3) . .
N7 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 119.5(4) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C35 119.6(4) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C30 C35 C34 119.8(4) . .
C30 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
O11 C36 O13 125.5(2) . .
O11 C36 C37 118.0(2) . .
O13 C36 C37 116.5(2) . .
C38 C37 C42 119.9(3) . .
C38 C37 C36 119.8(3) . .
C42 C37 C36 120.3(3) . .
C39 C38 C37 120.0(3) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C38 120.1(3) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 120.3(3) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C42 C41 C40 119.8(3) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C41 C42 C37 119.7(3) . .
C41 C42 H42 120.1 . .
C37 C42 H42 120.1 . .
O14 C43 N10 124.8(3) . .
O14 C43 C44 120.8(3) . .
N10 C43 C44 114.5(2) . .
N9 C44 C49 121.1(3) . .
N9 C44 C43 113.7(3) . .
C49 C44 C43 125.2(3) . .
N9 C46 C47 120.6(3) . .
N9 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C48 C47 C46 120.0(3) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 119.3(3) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
C44 C49 C48 119.6(3) . .
C44 C49 H49 120.2 . .
C48 C49 H49 120.2 . .
N1W C2W C1W 171.9(9) . .
N2W C4W C3W 178.5(5) . .
N3W C6W C5W 179.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.0408(18) .
Mn1 O2 2.2227(18) .
Mn1 N1 2.286(2) .
Mn1 N2 2.293(2) .
Mn1 N4 2.311(2) .
Mn1 N5 2.313(2) .
Mn2 O3 1.9154(18) .
Mn2 O2 1.9255(18) .
Mn2 O9 1.9388(19) .
Mn2 O1 1.9469(18) .
Mn2 O11 2.1109(19) .
Mn2 O2 2.2720(18) 2_765
Mn2 Mn5 2.8306(5) 2_765
Mn2 Mn5 2.9899(5) .
Mn2 Mn2 3.1456(7) 2_765
Mn3 O4 1.8687(18) .
Mn3 O1 1.8862(18) .
Mn3 N10 1.953(2) .
Mn3 N9 2.058(2) .
Mn3 O13 2.077(2) .
Mn3 O8 2.4587(19) .
Mn3 Mn4 3.0662(5) 2_765
Mn4 O4 1.8698(18) 2_765
Mn4 O3 1.9211(18) .
Mn4 N8 1.950(2) .
Mn4 N7 2.053(2) .
Mn4 O10 2.146(2) .
Mn4 O8 2.212(2) 2_765
Mn4 Mn3 3.0662(5) 2_765
Mn5 O2 1.8259(17) 2_765
Mn5 O3 1.8742(18) 2_765
Mn5 O1 1.8859(18) .
Mn5 O6 1.9393(18) 2_765
Mn5 O5 1.9504(19) 2_765
Mn5 O7 1.9698(19) .
Mn5 Mn2 2.8306(5) 2_765
O2 Mn5 1.8259(17) 2_765
O2 Mn2 2.2720(18) 2_765
O3 Mn5 1.8742(18) 2_765
O4 Mn4 1.8698(18) 2_765
O5 N2 1.327(3) .
O5 Mn5 1.9504(19) 2_765
O6 N5 1.321(3) .
O6 Mn5 1.9393(18) 2_765
O7 C15 1.274(3) .
O8 C15 1.248(3) .
O8 Mn4 2.212(2) 2_765
O9 C22 1.279(3) .
O10 C22 1.245(3) .
O11 C36 1.253(3) .
O12 C29 1.214(4) .
O13 C36 1.261(3) .
O14 C43 1.216(4) .
N1 C1 1.362(4) .
N1 C5 1.364(4) .
N2 C6 1.287(4) .
N3 C7 1.145(4) .
N4 C8 1.357(4) .
N4 C12 1.373(3) .
N5 C13 1.294(3) .
N6 C14 1.146(4) .
N7 C30 1.359(4) .
N7 C32 1.362(4) .
N8 C29 1.293(4) .
N9 C44 1.366(4) .
N9 C46 1.366(4) .
N10 C43 1.299(3) .
C1 C2 1.382(4) .
C1 H1 0.9300 .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 C4 1.382(5) .
C3 H3 0.9300 .
C4 C5 1.386(4) .
C4 H4 0.9300 .
C5 C6 1.454(4) .
C6 C7 1.440(4) .
C8 C9 1.391(4) .
C8 H8 0.9300 .
C9 C10 1.377(4) .
C9 H9 0.9300 .
C10 C11 1.381(4) .
C10 H10 0.9300 .
C11 C12 1.387(4) .
C11 H11 0.9300 .
C12 C13 1.447(4) .
C13 C14 1.443(4) .
C15 C16 1.478(4) .
C16 C17 1.380(5) .
C16 C21 1.384(5) .
C17 C18 1.384(7) .
C17 H17 0.9300 .
C18 C19 1.357(8) .
C18 H18 0.9300 .
C19 C20 1.373(9) .
C19 H19 0.9300 .
C20 C21 1.371(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.492(4) .
C23 C28 1.383(5) .
C23 C24 1.390(4) .
C24 C25 1.380(5) .
C24 H24 0.9300 .
C25 C26 1.381(6) .
C25 H25 0.9300 .
C26 C27 1.378(7) .
C26 H26 0.9300 .
C27 C28 1.385(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.496(5) .
C30 C35 1.376(6) .
C32 C33 1.380(5) .
C32 H32 0.9300 .
C33 C34 1.373(6) .
C33 H33 0.9300 .
C34 C35 1.379(7) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.503(4) .
C37 C38 1.386(4) .
C37 C42 1.387(4) .
C38 C39 1.384(5) .
C38 H38 0.9300 .
C39 C40 1.370(6) .
C39 H39 0.9300 .
C40 C41 1.390(6) .
C40 H40 0.9300 .
C41 C42 1.386(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.493(4) .
C44 C49 1.372(5) .
C46 C47 1.379(5) .
C46 H46 0.9300 .
C47 C48 1.376(5) .
C47 H47 0.9300 .
C48 C49 1.387(5) .
C48 H48 0.9300 .
C49 H49 0.9300 .
N1W C2W 1.083(7) .
C1W C2W 1.433(7) .
N2W C4W 1.145(4) .
C3W C4W 1.431(5) .
N3W C6W 1.139(4) .
C5W C6W 1.427(5) .
