#------------------------------------------------------------------------------
#$Date: 2016-10-31 08:18:11 +0100 (lun 31 de oct de 2016) $
#$Revision: 187702 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/69/7226968.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_7226968
loop_
_publ_author_name
'Giannopoulos, Dimosthenis'
'Cunha-Silva, Luis'
'Ballesteros-Garrido, Rafael'
'Ballesteros, Rafael'
'Abarca, Belén'
'Escuer, Albert'
'Stamatatos, Theocharis'
_publ_section_title
;
 New structural motifs in Mn cluster chemistry from the ketone/gem-diol
 and bis(gem¬-diol) forms of 2,6-di-(2-pyridylcarbonyl)pyridine:
 {MnII4MnIII2} and {MnII4MnIII6} complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22953K
_journal_year                    2016
_chemical_formula_moiety         'C86 H88 Mn10 N54 O22, 2(C3 H7 N O), C2 H3 N'
_chemical_formula_sum            'C94 H105 Mn10 N57 O24'
_chemical_formula_weight         2966.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '29 July 2016'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2016-10-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.953(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.294(6)
_cell_length_b                   28.311(6)
_cell_length_c                   16.462(3)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.50
_cell_volume                     13404(5)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_unetI/netI     0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            163590
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        23.323
_diffrn_reflns_theta_max         23.323
_diffrn_reflns_theta_min         3.657
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             6040
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1584
_refine_ls_number_reflns         19153
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1080P)²+310.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12277
_reflns_number_total             19153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra22953k1.cif
_cod_data_source_block           dg549c_sq
_cod_database_code               7226968
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn4 Mn 0.06801(6) 0.21491(6) 0.64953(10) 0.0310(4) Uani 1 1 d . .
Mn3 Mn 0.07407(5) 0.08734(5) 0.69291(8) 0.0200(4) Uani 1 1 d . .
Mn2 Mn -0.04536(5) 0.05114(5) 0.63753(8) 0.0172(4) Uani 1 1 d . .
Mn1 Mn -0.03920(5) 0.00709(5) 0.43840(8) 0.0143(3) Uani 1 1 d . .
Mn5 Mn -0.12979(5) 0.02438(6) 0.28864(8) 0.0204(4) Uani 1 1 d . .
O8 O -0.1023(2) 0.0311(2) 0.4203(3) 0.0161(14) Uani 1 1 d . .
O7 O 0.0232(2) 0.1715(2) 0.5988(4) 0.0255(16) Uani 1 1 d . .
O2 O 0.0030(2) 0.1056(2) 0.6682(4) 0.0223(16) Uani 1 1 d . .
O10 O -0.1184(2) 0.0250(2) 0.5538(4) 0.0192(15) Uani 1 1 d D .
H10 H -0.124(3) -0.0059(12) 0.543(6) 0.029 Uiso 1 1 d D U
O4 O -0.0177(2) 0.0119(2) 0.7245(3) 0.0164(15) Uani 1 1 d . .
O3 O 0.0533(2) 0.0061(2) 0.6802(3) 0.0168(15) Uani 1 1 d . .
O1 O -0.0203(2) 0.0204(2) 0.5514(4) 0.0149(14) Uiso 1 1 d . .
O6 O 0.0773(2) 0.0965(3) 0.8256(4) 0.0294(17) Uani 1 1 d . .
O5 O 0.1847(2) -0.0332(3) 0.8322(4) 0.038(2) Uani 1 1 d . .
O9 O -0.1279(3) 0.1018(3) 0.2748(5) 0.049(2) Uani 1 1 d . .
O11 O 0.1054(3) 0.2174(4) 0.5445(5) 0.058(3) Uani 1 1 d . .
N20 N 0.1136(4) 0.2568(4) 0.7181(7) 0.053(3) Uani 1 1 d . .
N6 N 0.1023(3) 0.0734(3) 0.5197(5) 0.029(2) Uani 1 1 d . .
N4 N 0.0463(3) 0.1238(3) 0.9332(5) 0.037(2) Uani 1 1 d . .
N18 N -0.0024(4) 0.2881(4) 0.6136(6) 0.042(3) Uani 1 1 d . .
N17 N 0.0323(4) 0.2719(4) 0.5979(7) 0.054(3) Uani 1 1 d . .
N19 N -0.0362(5) 0.3029(5) 0.6265(8) 0.070(4) Uani 1 1 d . .
N12 N -0.0738(3) 0.1059(3) 0.5587(4) 0.0185(18) Uani 1 1 d . U
N21 N 0.1416(3) 0.1653(3) 0.7539(6) 0.036(2) Uani 1 1 d . .
N9 N 0.1791(3) 0.0703(3) 0.7069(5) 0.033(2) Uani 1 1 d . .
N22 N 0.1727(4) 0.1713(4) 0.8073(7) 0.059(3) Uani 1 1 d . .
N2 N 0.0951(3) -0.0252(3) 0.8246(4) 0.0200(19) Uani 1 1 d . .
N8 N 0.1448(3) 0.0519(3) 0.7224(5) 0.026(2) Uani 1 1 d . .
N11 N 0.1090(3) 0.1584(3) 0.6983(5) 0.030(2) Uani 1 1 d . .
N14 N -0.1907(3) 0.0370(3) 0.3574(5) 0.027(2) Uani 1 1 d . .
N15 N 0.0235(3) 0.2086(3) 0.7447(5) 0.028(2) Uani 1 1 d . .
N13 N -0.1470(5) 0.1753(5) 0.2332(9) 0.084(4) Uani 1 1 d . .
N10 N 0.2126(4) 0.0886(4) 0.6941(7) 0.057(3) Uani 1 1 d . .
N24 N -0.0841(3) 0.0658(3) 0.7799(6) 0.031(2) Uani 1 1 d . .
N5 N 0.0732(3) 0.0689(3) 0.5609(5) 0.0206(19) Uani 1 1 d . .
N23 N -0.0905(3) 0.0714(3) 0.7070(5) 0.026(2) Uani 1 1 d . .
N1 N 0.0122(3) -0.0726(3) 0.6143(5) 0.0172(18) Uani 1 1 d . .
N3 N 0.1957(3) -0.0576(4) 1.0454(6) 0.054(3) Uani 1 1 d . .
N25 N -0.0803(4) 0.0605(4) 0.8514(7) 0.055(3) Uani 1 1 d . .
N16 N 0.1683(5) 0.2045(5) 0.4868(9) 0.080(4) Uani 1 1 d D .
N7 N 0.1295(3) 0.0723(3) 0.4759(5) 0.032(2) Uani 1 1 d . .
C1 C 0.0232(3) -0.0149(3) 0.7262(5) 0.018(2) Uani 1 1 d . .
C3 C -0.0042(3) -0.1130(3) 0.5779(6) 0.021(2) Uani 1 1 d . .
H3 H -0.0021 -0.1181 0.5217 0.025 Uiso 1 1 calc R U
C33 C -0.1325(4) 0.1394(4) 0.4568(7) 0.033(3) Uiso 1 1 d . .
H33 H -0.1590 0.1352 0.4143 0.040 Uiso 1 1 calc R U
C23 C -0.1120(3) 0.1008(3) 0.4983(5) 0.018(2) Uani 1 1 d . .
C7 C 0.0491(3) -0.0180(4) 0.8165(6) 0.022(2) Uani 1 1 d . .
C24 C -0.1272(3) 0.0494(4) 0.4768(6) 0.023(2) Uani 1 1 d . .
C35 C -0.0752(4) 0.1885(4) 0.5348(7) 0.040(3) Uani 1 1 d . .
H35 H -0.0614 0.2187 0.5468 0.047 Uiso 1 1 calc R U
C40 C -0.0517(4) 0.1780(4) 0.7570(8) 0.042(3) Uani 1 1 d . .
H40 H -0.0783 0.1595 0.7357 0.050 Uiso 1 1 calc R U
N44 N 0.1214(4) 0.2965(5) 0.7061(7) 0.048(3) Uani 1 1 d . .
C36 C -0.0138(4) 0.1808(4) 0.7174(6) 0.025(2) Uani 1 1 d . .
C22 C -0.0556(3) 0.1486(4) 0.5764(6) 0.022(2) Uiso 1 1 d . .
C29 C -0.2128(3) 0.0534(4) 0.4873(6) 0.030(3) Uani 1 1 d . .
H29 H -0.2036 0.0591 0.5450 0.036 Uiso 1 1 calc R U
C18 C 0.0443(4) 0.0999(4) 0.8637(6) 0.027(3) Uani 1 1 d . .
H18 H 0.0161 0.0843 0.8412 0.033 Uiso 1 1 calc R U
C41 C 0.1380(7) 0.1970(7) 0.5340(10) 0.082(6) Uani 1 1 d . .
H41 H 0.1438 0.1690 0.5663 0.098 Uiso 1 1 calc R U
C13 C 0.2891(4) -0.0521(5) 1.0354(8) 0.051(4) Uani 1 1 d . .
H13 H 0.3210 -0.0511 1.0314 0.061 Uiso 1 1 calc R U
C38 C -0.0109(5) 0.2299(4) 0.8615(8) 0.050(4) Uani 1 1 d . .
H38 H -0.0087 0.2461 0.9127 0.060 Uiso 1 1 calc R U
C10 C 0.2086(4) -0.0459(4) 0.9747(6) 0.033(3) Uani 1 1 d . U
C34 C -0.1155(4) 0.1835(4) 0.4751(8) 0.043(3) Uani 1 1 d . .
H34 H -0.1308 0.2104 0.4480 0.052 Uiso 1 1 calc R U
C12 C 0.2759(5) -0.0629(5) 1.1090(8) 0.056(4) Uani 1 1 d . .
H12 H 0.2985 -0.0693 1.1572 0.068 Uiso 1 1 calc R U
C19 C 0.0074(4) 0.1237(5) 0.9774(8) 0.055(4) Uani 1 1 d . .
H19A H -0.0026 0.1562 0.9842 0.082 Uiso 1 1 calc R U
H19B H 0.0173 0.1091 1.0320 0.082 Uiso 1 1 calc R U
H19C H -0.0185 0.1056 0.9458 0.082 Uiso 1 1 calc R U
C8 C 0.1216(3) -0.0291(4) 0.9015(6) 0.022(2) Uani 1 1 d . .
C5 C -0.0269(4) -0.1401(4) 0.7018(7) 0.034(3) Uani 1 1 d . .
H5 H -0.0404 -0.1633 0.7316 0.040 Uiso 1 1 calc R U
C21 C -0.0094(4) 0.1509(4) 0.6405(6) 0.026(3) Uani 1 1 d . .
N45 N 0.1293(5) 0.3362(5) 0.6972(10) 0.088(5) Uani 1 1 d . .
C39 C -0.0482(5) 0.2038(5) 0.8293(9) 0.057(4) Uani 1 1 d . .
H39 H -0.0736 0.2030 0.8577 0.069 Uiso 1 1 calc R U
C2 C 0.0083(3) -0.0648(3) 0.6936(5) 0.014(2) Uani 1 1 d . .
C6 C -0.0098(4) -0.0987(4) 0.7388(6) 0.030(3) Uani 1 1 d . .
H6 H -0.0103 -0.0934 0.7956 0.036 Uiso 1 1 calc R U
C16 C 0.0541(3) -0.0182(4) 0.9624(6) 0.028(3) Uani 1 1 d . .
H16 H 0.0399 -0.0159 1.0096 0.034 Uiso 1 1 calc R U
C20 C 0.0870(5) 0.1515(5) 0.9697(8) 0.055(4) Uani 1 1 d . .
H20A H 0.1034 0.1357 1.0199 0.083 Uiso 1 1 calc R U
H20B H 0.0772 0.1830 0.9840 0.083 Uiso 1 1 calc R U
H20C H 0.1079 0.1543 0.9299 0.083 Uiso 1 1 calc R U
C15 C 0.1021(4) -0.0259(4) 0.9717(6) 0.029(3) Uani 1 1 d . U
H15 H 0.1209 -0.0287 1.0252 0.035 Uiso 1 1 calc R U
C9 C 0.1724(4) -0.0358(4) 0.8991(6) 0.030(3) Uani 1 1 d . .
C37 C 0.0248(4) 0.2320(4) 0.8151(7) 0.037(3) Uani 1 1 d . .
H37 H 0.0512 0.2510 0.8352 0.044 Uiso 1 1 calc R U
C28 C -0.1796(3) 0.0469(4) 0.4384(6) 0.028(3) Uani 1 1 d . .
C30 C -0.2593(4) 0.0513(5) 0.4513(7) 0.046(3) Uani 1 1 d . .
H30 H -0.2826 0.0562 0.4835 0.055 Uiso 1 1 calc R U
C4 C -0.0238(4) -0.1471(4) 0.6180(6) 0.028(3) Uani 1 1 d . .
H4 H -0.0353 -0.1753 0.5901 0.033 Uiso 1 1 calc R U
C17 C 0.0275(4) -0.0142(4) 0.8831(6) 0.027(3) Uani 1 1 d . .
H17 H -0.0051 -0.0089 0.8753 0.033 Uiso 1 1 calc R U
C14 C 0.2549(4) -0.0429(5) 0.9680(7) 0.046(3) Uani 1 1 d . .
H14 H 0.2630 -0.0344 0.9167 0.055 Uiso 1 1 calc R U
C42 C 0.1657(7) 0.2444(10) 0.4394(14) 0.176(15) Uani 1 1 d D .
H42A H 0.1854 0.2408 0.3980 0.264 Uiso 1 1 calc R U
H42B H 0.1763 0.2716 0.4748 0.264 Uiso 1 1 calc R U
H42C H 0.1334 0.2495 0.4116 0.264 Uiso 1 1 calc R U
C31 C -0.2713(4) 0.0419(5) 0.3671(6) 0.042(3) Uani 1 1 d . .
H31 H -0.3031 0.0406 0.3404 0.050 Uiso 1 1 calc R U
C32 C -0.2368(3) 0.0344(4) 0.3232(6) 0.033(3) Uani 1 1 d . .
H32 H -0.2454 0.0271 0.2660 0.039 Uiso 1 1 calc R U
C26 C -0.1971(6) 0.1708(9) 0.2451(12) 0.121(9) Uani 1 1 d . .
H26A H -0.2182 0.1763 0.1923 0.182 Uiso 1 1 calc R U
H26B H -0.2030 0.1942 0.2857 0.182 Uiso 1 1 calc R U
H26C H -0.2022 0.1390 0.2651 0.182 Uiso 1 1 calc R U
C43 C 0.2062(10) 0.1746(10) 0.4830(19) 0.176(11) Uani 1 1 d . U
H43A H 0.2034 0.1622 0.4267 0.264 Uiso 1 1 calc R U
H43B H 0.2062 0.1483 0.5217 0.264 Uiso 1 1 calc R U
H43C H 0.2352 0.1924 0.4980 0.264 Uiso 1 1 calc R U
C27 C -0.1308(11) 0.2214(8) 0.209(2) 0.183(14) Uani 1 1 d . .
H27A H -0.0979 0.2255 0.2339 0.275 Uiso 1 1 calc R U
H27B H -0.1491 0.2466 0.2280 0.275 Uiso 1 1 calc R U
H27C H -0.1346 0.2229 0.1485 0.275 Uiso 1 1 calc R U
C25 C -0.1171(5) 0.1393(5) 0.2536(9) 0.051(4) Uani 1 1 d . .
H25 H -0.0854 0.1444 0.2507 0.062 Uiso 1 1 calc R U
C11 C 0.2298(5) -0.0641(5) 1.1112(8) 0.054(4) Uani 1 1 d . U
H11 H 0.2212 -0.0701 1.1631 0.065 Uiso 1 1 calc R U
Mn10 Mn 0.59166(8) 0.20700(7) 0.63771(12) 0.0568(6) Uani 1 1 d . .
Mn8 Mn 0.59252(6) 0.07880(6) 0.68074(9) 0.0325(4) Uani 1 1 d . .
Mn9 Mn 0.63850(5) -0.03880(6) 0.68257(9) 0.0291(4) Uani 1 1 d . .
Mn6 Mn 0.54197(5) -0.01102(6) 0.55271(8) 0.0202(4) Uani 1 1 d . .
Mn7 Mn 0.47065(5) 0.05128(6) 0.65318(9) 0.0266(4) Uani 1 1 d . .
O14 O 0.5663(2) -0.0010(2) 0.6708(4) 0.0238(16) Uani 1 1 d . .
O12 O 0.4861(2) 0.0215(2) 0.5584(3) 0.0219(16) Uani 1 1 d . .
O13 O 0.5241(3) 0.1022(3) 0.6748(4) 0.0337(18) Uani 1 1 d . .
O21 O 0.3913(2) 0.0315(3) 0.5853(4) 0.0302(18) Uani 1 1 d D .
H21 H 0.384(4) 0.0011(14) 0.591(7) 0.045 Uiso 1 1 d D U
O20 O 0.3985(2) 0.0410(2) 0.4471(4) 0.0257(17) Uani 1 1 d . .
O17 O 0.5008(2) 0.0073(3) 0.7316(4) 0.0271(17) Uani 1 1 d . .
O16 O 0.7010(2) -0.0526(3) 0.7949(4) 0.045(2) Uani 1 1 d . .
O18 O 0.6062(3) 0.0877(3) 0.8172(5) 0.043(2) Uani 1 1 d . .
O19 O 0.5409(3) 0.1667(3) 0.5999(5) 0.048(2) Uani 1 1 d . .
O22 O 0.6214(4) 0.2081(5) 0.5226(7) 0.078(3) Uani 1 1 d . .
O15 O 0.6285(3) -0.1153(4) 0.6982(6) 0.058(3) Uani 1 1 d . .
N31 N 0.6939(4) 0.0514(4) 0.6704(6) 0.048(3) Uani 1 1 d . .
N49 N 0.4464(4) 0.0601(4) 0.8086(7) 0.055(3) Uani 1 1 d . .
N43 N 0.5293(8) 0.2858(6) 0.6025(8) 0.085(5) Uani 1 1 d . .
N36 N 0.6262(4) 0.0643(4) 0.4438(6) 0.048(3) Uani 1 1 d . .
N26 N 0.6102(6) -0.1838(7) 0.7502(15) 0.133(8) Uani 1 1 d D .
N54 N 0.4946(10) 0.3061(7) 0.6105(13) 0.140(9) Uani 1 1 d . .
N34 N 0.5803(3) 0.0610(3) 0.5472(5) 0.024(2) Uani 1 1 d . .
N27 N 0.6147(3) -0.0363(3) 0.8072(5) 0.028(2) Uani 1 1 d . .
N29 N 0.7254(3) -0.0800(4) 1.0063(6) 0.049(3) Uani 1 1 d . .
N30 N 0.6590(3) 0.0367(4) 0.6928(5) 0.037(2) Uani 1 1 d . .
N46 N 0.6653(5) 0.1536(4) 0.7342(9) 0.081(4) Uani 1 1 d . .
N50 N 0.4569(4) 0.0504(5) 0.8786(7) 0.079(4) Uani 1 1 d . .
N32 N 0.7273(5) 0.0651(6) 0.6522(9) 0.096(5) Uani 1 1 d . .
N28 N 0.5155(3) -0.0746(3) 0.6088(5) 0.025(2) Uani 1 1 d . .
N38 N 0.4405(3) 0.1094(3) 0.5848(5) 0.029(2) Uani 1 1 d . .
N33 N 0.5852(4) 0.1123(4) 0.9351(6) 0.059(3) Uani 1 1 d . .
N40 N 0.5557(4) 0.2060(4) 0.7451(6) 0.056(3) Uani 1 1 d . .
N55 N 0.6442(5) 0.2459(5) 0.6971(8) 0.079(4) Uani 1 1 d . .
N39 N 0.3090(3) 0.0545(3) 0.4016(5) 0.031(2) Uani 1 1 d . .
N42 N 0.5600(7) 0.2668(6) 0.5876(10) 0.091(5) Uani 1 1 d . .
N48 N 0.4358(3) 0.0733(4) 0.7396(6) 0.044(3) Uani 1 1 d . .
N41 N 0.6740(6) 0.1953(6) 0.4454(14) 0.119(7) Uani 1 1 d D .
N37 N 0.6304(4) 0.1479(4) 0.6813(6) 0.052(3) Uani 1 1 d . .
N47 N 0.6975(6) 0.1587(5) 0.7832(11) 0.122(7) Uani 1 1 d . .
N35 N 0.6041(3) 0.0655(4) 0.4959(6) 0.041(3) Uani 1 1 d . .
N89 N 0.6884(8) 0.3026(7) 0.6399(12) 0.136(7) Uani 1 1 d . .
N88 N 0.6624(8) 0.2749(7) 0.6682(11) 0.160(11) Uani 1 1 d . .
C71 C 0.3788(4) 0.0585(4) 0.5104(6) 0.029(3) Uani 1 1 d . .
C50 C 0.5705(3) -0.0259(4) 0.8094(6) 0.027(3) Uani 1 1 d . .
C75 C 0.2492(4) 0.0654(5) 0.5112(9) 0.057(4) Uani 1 1 d . .
H75 H 0.2286 0.0697 0.5487 0.069 Uiso 1 1 calc R U
C73 C 0.2626(4) 0.0538(5) 0.3765(7) 0.044(3) Uani 1 1 d . .
H73 H 0.2510 0.0493 0.3192 0.053 Uiso 1 1 calc R U
C61 C 0.7617(4) -0.0900(5) 1.0665(7) 0.050(4) Uani 1 1 d . .
H61 H 0.7559 -0.1020 1.1174 0.060 Uiso 1 1 calc R U
C74 C 0.2314(4) 0.0591(5) 0.4262(7) 0.054(4) Uani 1 1 d . .
H74 H 0.1989 0.0585 0.4049 0.065 Uiso 1 1 calc R U
C80 C 0.5184(5) 0.1785(4) 0.7320(7) 0.044(3) Uani 1 1 d . .
C72 C 0.3258(4) 0.0593(4) 0.4818(6) 0.029(3) Uani 1 1 d . .
C47 C 0.5944(15) -0.2291(14) 0.740(3) 0.27(2) Uiso 1 1 d D .
H47A H 0.5658 -0.2322 0.7621 0.402 Uiso 1 1 calc R U
H47B H 0.6181 -0.2506 0.7694 0.402 Uiso 1 1 calc R U
H47C H 0.5880 -0.2369 0.6809 0.402 Uiso 1 1 calc R U
C63 C 0.8161(4) -0.0698(5) 0.9830(7) 0.046(3) Uani 1 1 d . .
H63 H 0.8472 -0.0668 0.9746 0.055 Uiso 1 1 calc R U
C76 C 0.2970(4) 0.0654(5) 0.5401(7) 0.048(3) Uani 1 1 d . .
H76 H 0.3097 0.0693 0.5972 0.058 Uiso 1 1 calc R U
C65 C 0.5772(4) 0.0908(5) 0.8631(7) 0.046(3) Uani 1 1 d . .
H65 H 0.5475 0.0768 0.8451 0.056 Uiso 1 1 calc R U
C51 C 0.5382(3) -0.0207(4) 0.7248(6) 0.025(2) Uani 1 1 d . .
C84 C 0.4885(6) 0.1747(5) 0.7864(8) 0.058(4) Uani 1 1 d . .
H84 H 0.4613 0.1557 0.7736 0.070 Uiso 1 1 calc R U
C68 C 0.5130(4) 0.1482(4) 0.6511(6) 0.036(3) Uani 1 1 d . .
C48 C 0.6935(4) -0.0528(5) 0.8655(6) 0.040(3) Uani 1 1 d . .
C57 C 0.5553(4) -0.0212(5) 0.8842(7) 0.039(3) Uani 1 1 d . .
H57 H 0.5237 -0.0144 0.8852 0.047 Uiso 1 1 calc R U
C81 C 0.5662(6) 0.2292(5) 0.8183(10) 0.068(5) Uani 1 1 d . .
H81 H 0.5933 0.2483 0.8295 0.082 Uiso 1 1 calc R U
C49 C 0.6455(4) -0.0432(5) 0.8793(6) 0.039(3) Uani 1 1 d . .
C69 C 0.4633(4) 0.1512(4) 0.6034(7) 0.041(3) Uani 1 1 d . .
C66 C 0.5510(7) 0.1094(7) 0.9898(9) 0.095(6) Uani 1 1 d . .
H66A H 0.5415 0.1413 1.0027 0.142 Uiso 1 1 calc R U
H66B H 0.5649 0.0932 1.0411 0.142 Uiso 1 1 calc R U
H66C H 0.5237 0.0917 0.9619 0.142 Uiso 1 1 calc R U
C52 C 0.5201(3) -0.0701(4) 0.6911(6) 0.027(3) Uani 1 1 d . .
C62 C 0.8071(5) -0.0835(5) 1.0577(7) 0.052(4) Uani 1 1 d . .
H62 H 0.8319 -0.0886 1.1032 0.062 Uiso 1 1 calc R U
C70 C 0.3974(4) 0.1077(4) 0.5335(6) 0.028(3) Uani 1 1 d . .
C59 C 0.6331(4) -0.0380(5) 0.9547(6) 0.040(3) Uani 1 1 d . .
H59 H 0.6553 -0.0421 1.0043 0.048 Uiso 1 1 calc R U
C60 C 0.7334(4) -0.0653(4) 0.9330(6) 0.035(3) Uani 1 1 d . .
C64 C 0.7785(4) -0.0600(5) 0.9187(8) 0.055(4) Uani 1 1 d . .
H64 H 0.7837 -0.0498 0.8662 0.066 Uiso 1 1 calc R U
C83 C 0.4989(7) 0.1998(6) 0.8621(10) 0.079(5) Uani 1 1 d . .
H83 H 0.4789 0.1984 0.9013 0.095 Uiso 1 1 calc R U
C58 C 0.5875(4) -0.0266(5) 0.9574(7) 0.047(3) Uani 1 1 d . .
H58 H 0.5782 -0.0225 1.0092 0.056 Uiso 1 1 calc R U
C82 C 0.5386(8) 0.2259(6) 0.8765(10) 0.078(6) Uani 1 1 d . .
H82 H 0.5473 0.2421 0.9277 0.093 Uiso 1 1 calc R U
C53 C 0.4965(4) -0.1138(4) 0.5735(7) 0.029(3) Uani 1 1 d . .
H53 H 0.4927 -0.1165 0.5151 0.035 Uiso 1 1 calc R U
C67 C 0.6259(6) 0.1397(6) 0.9652(9) 0.079(5) Uani 1 1 d . .
H67A H 0.6451 0.1234 1.0120 0.118 Uiso 1 1 calc R U
H67B H 0.6167 0.1707 0.9833 0.118 Uiso 1 1 calc R U
H67C H 0.6437 0.1439 0.9210 0.118 Uiso 1 1 calc R U
C86 C 0.6860(9) 0.2413(9) 0.4305(15) 0.135(8) Uiso 1 1 d . .
H86A H 0.6629 0.2630 0.4455 0.202 Uiso 1 1 calc R U
H86B H 0.6870 0.2451 0.3717 0.202 Uiso 1 1 calc R U
H86C H 0.7166 0.2485 0.4637 0.202 Uiso 1 1 calc R U
C85 C 0.6455(10) 0.1848(7) 0.4977(15) 0.107(8) Uani 1 1 d . .
H85 H 0.6463 0.1529 0.5158 0.128 Uiso 1 1 calc R U
C46 C 0.6149(7) -0.1493(8) 0.7097(17) 0.124(9) Uani 1 1 d . .
H46 H 0.5953 -0.1564 0.6582 0.149 Uiso 1 1 calc R U
C87 C 0.6983(16) 0.1593(15) 0.410(3) 0.29(2) Uiso 1 1 d D .
H87A H 0.7066 0.1336 0.4498 0.429 Uiso 1 1 calc R U
H87B H 0.7266 0.1727 0.3957 0.429 Uiso 1 1 calc R U
H87C H 0.6783 0.1470 0.3598 0.429 Uiso 1 1 calc R U
C56 C 0.5087(4) -0.1048(4) 0.7403(7) 0.042(3) Uani 1 1 d . .
H56 H 0.5134 -0.1011 0.7987 0.051 Uiso 1 1 calc R U
C55 C 0.4900(6) -0.1454(5) 0.7027(8) 0.067(4) Uani 1 1 d . .
H55 H 0.4822 -0.1707 0.7355 0.080 Uiso 1 1 calc R U
C77 C 0.3767(4) 0.1488(5) 0.5033(8) 0.047(3) Uani 1 1 d . .
H77 H 0.3471 0.1477 0.4676 0.056 Uiso 1 1 calc R U
C54 C 0.4822(5) -0.1503(4) 0.6157(8) 0.056(4) Uani 1 1 d . .
H54 H 0.4678 -0.1776 0.5884 0.068 Uiso 1 1 calc R U
C79 C 0.4415(5) 0.1925(5) 0.5715(9) 0.060(4) Uani 1 1 d . .
H79 H 0.4571 0.2219 0.5829 0.072 Uiso 1 1 calc R U
C78 C 0.3973(6) 0.1915(5) 0.5231(9) 0.069(5) Uani 1 1 d . .
H78 H 0.3817 0.2199 0.5042 0.082 Uiso 1 1 calc R U
O23 O 0.1599(7) -0.2850(6) 0.6394(11) 0.152(6) Uiso 1 1 d . .
N51 N 0.1849(6) -0.3201(6) 0.5370(11) 0.108(5) Uiso 1 1 d . .
C91 C 0.1367(10) -0.3368(10) 0.4985(17) 0.152(10) Uiso 1 1 d . .
C90 C 0.1943(10) -0.2933(10) 0.6061(18) 0.145(9) Uiso 1 1 d . .
C92 C 0.2271(8) -0.3296(8) 0.4983(14) 0.121(7) Uiso 1 1 d . .
O24 O 0.3750(12) 0.3214(14) 0.388(2) 0.292(16) Uiso 1 1 d . .
N52 N 0.3395(7) 0.3797(7) 0.2983(13) 0.122(6) Uiso 1 1 d . .
C94 C 0.3287(7) 0.4278(8) 0.2925(13) 0.106(6) Uiso 1 1 d . .
C95 C 0.3340(8) 0.3480(9) 0.2247(15) 0.126(8) Uiso 1 1 d . .
C93 C 0.3567(14) 0.3603(16) 0.376(3) 0.205(15) Uiso 1 1 d . .
N53 N 0.0872(5) 0.0570(5) 0.1110(8) 0.076(4) Uiso 1 1 d . .
C96 C 0.1050(5) 0.0524(5) 0.1808(10) 0.064(4) Uiso 1 1 d . .
C97 C 0.1255(5) 0.0496(6) 0.2676(10) 0.069(4) Uiso 1 1 d . .
C98 C 0.632(2) -0.174(2) 0.850(3) 0.37(3) Uiso 1 1 d D .
H98A H 0.6469 -0.2026 0.8753 0.551 Uiso 1 1 calc R U
H98B H 0.6068 -0.1646 0.8784 0.551 Uiso 1 1 calc R U
H98C H 0.6550 -0.1483 0.8548 0.551 Uiso 1 1 calc R U
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
O7 Mn4 N20 171.8(4) . .
O7 Mn4 N17 94.2(4) . .
N20 Mn4 N17 90.0(5) . .
O7 Mn4 N11 88.4(3) . .
N20 Mn4 N11 87.9(4) . .
N17 Mn4 N11 175.4(4) . .
O7 Mn4 O11 94.7(3) . .
N20 Mn4 O11 92.7(4) . .
N17 Mn4 O11 86.5(4) . .
N11 Mn4 O11 89.5(4) . .
O7 Mn4 N15 78.9(3) . .
N20 Mn4 N15 93.9(4) . .
N17 Mn4 N15 91.9(4) . .
N11 Mn4 N15 92.3(3) . .
O11 Mn4 N15 173.2(3) . .
O2 Mn3 O6 91.0(2) . .
O2 Mn3 N5 92.4(3) . .
O6 Mn3 N5 173.1(3) . .
O2 Mn3 N11 102.3(3) . .
O6 Mn3 N11 85.5(3) . .
N5 Mn3 N11 99.7(3) . .
O2 Mn3 N8 167.8(3) . .
O6 Mn3 N8 88.5(3) . .
N5 Mn3 N8 86.9(3) . .
N11 Mn3 N8 89.8(3) . .
O2 Mn3 O3 89.6(2) . .
O6 Mn3 O3 99.5(2) . .
N5 Mn3 O3 74.5(2) . .
N11 Mn3 O3 167.0(3) . .
N8 Mn3 O3 78.5(3) . .
O4 Mn2 O1 97.1(3) . .
O4 Mn2 N23 88.3(3) . .
O1 Mn2 N23 160.4(3) . .
O4 Mn2 N12 168.3(3) . .
O1 Mn2 N12 92.4(3) . .
N23 Mn2 N12 85.0(3) . .
O4 Mn2 O2 94.5(3) . .
O1 Mn2 O2 100.1(3) . .
N23 Mn2 O2 98.2(3) . .
N12 Mn2 O2 77.0(3) . .
O4 Mn2 O10 117.4(3) . .
O1 Mn2 O10 82.1(2) . .
N23 Mn2 O10 78.7(3) . .
N12 Mn2 O10 70.7(3) . .
O2 Mn2 O10 147.7(2) . .
O1 Mn1 O1 84.3(3) . 3_556
O1 Mn1 O8 100.1(2) . .
O1 Mn1 O8 174.8(3) 3_556 .
O1 Mn1 O3 175.1(3) . 3_556
O1 Mn1 O3 91.5(3) 3_556 3_556
O8 Mn1 O3 84.2(2) . 3_556
O1 Mn1 N1 99.1(3) . 3_556
O1 Mn1 N1 89.3(3) 3_556 3_556
O8 Mn1 N1 92.7(3) . 3_556
O3 Mn1 N1 78.2(3) 3_556 3_556
O1 Mn1 N5 102.9(3) . 3_556
O1 Mn1 N5 90.4(3) 3_556 3_556
O8 Mn1 N5 86.0(3) . 3_556
O3 Mn1 N5 79.7(3) 3_556 3_556
N1 Mn1 N5 157.9(3) 3_556 3_556
O1 Mn1 Mn1 42.30(18) . 3_556
O1 Mn1 Mn1 42.01(18) 3_556 3_556
O8 Mn1 Mn1 142.34(19) . 3_556
O3 Mn1 Mn1 133.44(19) 3_556 3_556
N1 Mn1 Mn1 95.6(2) 3_556 3_556
N5 Mn1 Mn1 98.9(2) 3_556 3_556
O8 Mn5 O9 90.3(3) . .
O8 Mn5 N8 101.4(3) . 3_556
O9 Mn5 N8 166.8(3) . 3_556
O8 Mn5 N2 132.4(2) . 3_556
O9 Mn5 N2 83.2(3) . 3_556
N8 Mn5 N2 93.2(3) 3_556 3_556
O8 Mn5 N14 70.9(2) . .
O9 Mn5 N14 86.2(3) . .
N8 Mn5 N14 91.8(3) 3_556 .
N2 Mn5 N14 154.2(3) 3_556 .
O8 Mn5 O5 155.6(2) . 3_556
O9 Mn5 O5 80.3(3) . 3_556
N8 Mn5 O5 86.5(3) 3_556 3_556
N2 Mn5 O5 69.1(3) 3_556 3_556
N14 Mn5 O5 85.9(3) . 3_556
O8 Mn5 O3 70.1(2) . 3_556
O9 Mn5 O3 110.1(3) . 3_556
N8 Mn5 O3 80.0(3) 3_556 3_556
N2 Mn5 O3 68.4(2) 3_556 3_556
N14 Mn5 O3 137.5(2) . 3_556
O5 Mn5 O3 134.3(2) 3_556 3_556
C24 O8 Mn1 129.5(5) . .
C24 O8 Mn5 124.0(5) . .
Mn1 O8 Mn5 106.5(3) . .
C21 O7 Mn4 122.5(6) . .
C21 O2 Mn2 118.6(5) . .
C21 O2 Mn3 118.6(6) . .
Mn2 O2 Mn3 117.7(3) . .
C24 O10 Mn2 110.4(5) . .
C24 O10 H10 107(7) . .
Mn2 O10 H10 121(7) . .
C1 O4 Mn2 125.2(5) . .
C1 O3 Mn1 115.1(5) . 3_556
C1 O3 Mn5 113.3(5) . 3_556
Mn1 O3 Mn5 99.1(3) 3_556 3_556
C1 O3 Mn3 122.7(5) . .
Mn1 O3 Mn3 106.0(3) 3_556 .
Mn5 O3 Mn3 96.8(2) 3_556 .
Mn1 O1 Mn1 95.7(3) . 3_556
Mn1 O1 Mn2 137.7(3) . .
Mn1 O1 Mn2 126.6(3) 3_556 .
C18 O6 Mn3 128.3(6) . .
C9 O5 Mn5 120.1(6) . 3_556
C25 O9 Mn5 159.9(9) . .
C41 O11 Mn4 130.1(11) . .
N44 N20 Mn4 127.8(9) . .
N7 N6 N5 171.8(11) . .
C18 N4 C20 121.9(9) . .
C18 N4 C19 121.4(10) . .
C20 N4 C19 116.7(9) . .
N19 N18 N17 177.8(15) . .
N18 N17 Mn4 127.8(8) . .
C22 N12 C23 119.8(8) . .
C22 N12 Mn2 116.2(6) . .
C23 N12 Mn2 123.6(6) . .
N22 N21 N11 179.2(13) . .
N10 N9 N8 178.2(11) . .
C7 N2 C8 119.3(8) . .
C7 N2 Mn5 120.7(6) . 3_556
C8 N2 Mn5 119.8(6) . 3_556
N9 N8 Mn5 124.6(7) . 3_556
N9 N8 Mn3 122.1(8) . .
Mn5 N8 Mn3 104.8(3) 3_556 .
N21 N11 Mn4 119.2(8) . .
N21 N11 Mn3 117.6(7) . .
Mn4 N11 Mn3 116.7(4) . .
C28 N14 C32 117.1(8) . .
C28 N14 Mn5 117.1(6) . .
C32 N14 Mn5 125.8(7) . .
C37 N15 C36 117.9(9) . .
C37 N15 Mn4 130.6(8) . .
C36 N15 Mn4 110.9(6) . .
C25 N13 C27 120.8(17) . .
C25 N13 C26 120.2(14) . .
C27 N13 C26 118.6(17) . .
N25 N24 N23 176.6(11) . .
N6 N5 Mn3 130.7(7) . .
N6 N5 Mn1 116.5(7) . 3_556
Mn3 N5 Mn1 97.7(3) . 3_556
N24 N23 Mn2 123.2(7) . .
C3 N1 C2 119.0(8) . .
C3 N1 Mn1 130.8(6) . 3_556
C2 N1 Mn1 109.7(6) . 3_556
C10 N3 C11 116.6(11) . .
C41 N16 C42 120.2(17) . .
C41 N16 C43 124.0(19) . .
C42 N16 C43 115.7(16) . .
O3 C1 O4 112.4(7) . .
O3 C1 C7 107.6(7) . .
O4 C1 C7 108.1(7) . .
O3 C1 C2 111.5(7) . .
O4 C1 C2 107.5(7) . .
C7 C1 C2 109.7(8) . .
N1 C3 C4 122.6(9) . .
N1 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C34 C33 C23 121.2(10) . .
C34 C33 H33 119.4 . .
C23 C33 H33 119.4 . .
N12 C23 C33 120.4(9) . .
N12 C23 C24 115.5(8) . .
C33 C23 C24 123.9(9) . .
N2 C7 C17 122.6(9) . .
N2 C7 C1 113.9(8) . .
C17 C7 C1 123.5(9) . .
O8 C24 O10 112.7(8) . .
O8 C24 C23 109.8(8) . .
O10 C24 C23 104.9(7) . .
O8 C24 C28 108.5(8) . .
O10 C24 C28 109.9(8) . .
C23 C24 C28 111.1(8) . .
C22 C35 C34 118.8(11) . .
C22 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C39 C40 C36 116.0(12) . .
C39 C40 H40 122.0 . .
C36 C40 H40 122.0 . .
N45 N44 N20 177.5(15) . .
N15 C36 C40 122.9(10) . .
N15 C36 C21 113.8(8) . .
C40 C36 C21 123.3(10) . .
N12 C22 C35 121.3(9) . .
N12 C22 C21 116.7(8) . .
C35 C22 C21 121.8(9) . .
C30 C29 C28 119.2(10) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
O6 C18 N4 124.3(10) . .
O6 C18 H18 117.8 . .
N4 C18 H18 117.8 . .
O11 C41 N16 133(2) . .
O11 C41 H41 113.5 . .
N16 C41 H41 113.5 . .
C14 C13 C12 118.2(12) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C39 C38 C37 116.2(11) . .
C39 C38 H38 121.9 . .
C37 C38 H38 121.9 . .
N3 C10 C14 122.0(10) . .
N3 C10 C9 119.8(9) . .
C14 C10 C9 118.1(10) . .
C33 C34 C35 118.4(11) . .
C33 C34 H34 120.8 . .
C35 C34 H34 120.8 . .
C11 C12 C13 118.6(11) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C8 C15 121.2(9) . .
N2 C8 C9 112.1(8) . .
C15 C8 C9 126.6(8) . .
C6 C5 C4 118.0(10) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
O2 C21 O7 112.5(8) . .
O2 C21 C36 107.2(8) . .
O7 C21 C36 110.0(8) . .
O2 C21 C22 109.0(8) . .
O7 C21 C22 105.7(8) . .
C36 C21 C22 112.5(8) . .
C38 C39 C40 123.4(12) . .
C38 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
N1 C2 C6 121.2(9) . .
N1 C2 C1 114.5(8) . .
C6 C2 C1 124.2(8) . .
C5 C6 C2 120.1(9) . .
C5 C6 H6 120.0 . .
C2 C6 H6 120.0 . .
C17 C16 C15 119.0(9) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C8 C15 C16 118.9(9) . .
C8 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
O5 C9 C10 118.3(9) . .
O5 C9 C8 118.6(9) . .
C10 C9 C8 123.2(9) . .
N15 C37 C38 123.5(11) . .
N15 C37 H37 118.3 . .
C38 C37 H37 118.3 . .
N14 C28 C29 122.8(9) . .
N14 C28 C24 116.7(8) . .
C29 C28 C24 120.5(9) . .
C29 C30 C31 118.7(10) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C3 C4 C5 119.1(10) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C7 C17 C16 118.9(10) . .
C7 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
C13 C14 C10 119.9(11) . .
C13 C14 H14 120.0 . .
C10 C14 H14 120.0 . .
N16 C42 H42A 109.5 . .
N16 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N16 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C32 C31 C30 118.9(10) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
N14 C32 C31 123.3(10) . .
N14 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
N13 C26 H26A 109.5 . .
N13 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N13 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N16 C43 H43A 109.5 . .
N16 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N16 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N13 C27 H27A 109.5 . .
N13 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N13 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O9 C25 N13 123.9(14) . .
O9 C25 H25 118.0 . .
N13 C25 H25 118.0 . .
N3 C11 C12 124.5(13) . .
N3 C11 H11 117.7 . .
C12 C11 H11 117.7 . .
O19 Mn10 N55 170.1(5) . .
O19 Mn10 N42 95.8(6) . .
N55 Mn10 N42 89.3(7) . .
O19 Mn10 N37 88.3(4) . .
N55 Mn10 N37 87.5(5) . .
N42 Mn10 N37 173.1(6) . .
O19 Mn10 N40 77.9(4) . .
N55 Mn10 N40 93.2(5) . .
N42 Mn10 N40 94.9(6) . .
N37 Mn10 N40 91.4(4) . .
O19 Mn10 O22 98.0(4) . .
N55 Mn10 O22 91.1(5) . .
N42 Mn10 O22 82.2(6) . .
N37 Mn10 O22 91.7(5) . .
N40 Mn10 O22 174.8(4) . .
O13 Mn8 N34 93.0(3) . .
O13 Mn8 O18 89.9(3) . .
N34 Mn8 O18 173.3(3) . .
O13 Mn8 N37 101.0(4) . .
N34 Mn8 N37 100.9(3) . .
O18 Mn8 N37 84.4(4) . .
O13 Mn8 N30 166.3(3) . .
N34 Mn8 N30 86.7(3) . .
O18 Mn8 N30 89.1(3) . .
N37 Mn8 N30 92.4(4) . .
O13 Mn8 O14 90.2(3) . .
N34 Mn8 O14 74.2(3) . .
O18 Mn8 O14 99.9(3) . .
N37 Mn8 O14 168.0(4) . .
N30 Mn8 O14 76.5(3) . .
O20 Mn9 O15 91.9(3) 3_656 .
O20 Mn9 N30 100.2(3) 3_656 .
O15 Mn9 N30 167.6(3) . .
O20 Mn9 N27 133.7(3) 3_656 .
O15 Mn9 N27 81.7(3) . .
N30 Mn9 N27 91.5(3) . .
O20 Mn9 N39 70.9(3) 3_656 3_656
O15 Mn9 N39 90.0(3) . 3_656
N30 Mn9 N39 91.6(3) . 3_656
N27 Mn9 N39 153.9(3) . 3_656
O20 Mn9 O14 70.3(2) 3_656 .
O15 Mn9 O14 108.6(3) . .
N30 Mn9 O14 78.1(3) . .
N27 Mn9 O14 68.7(3) . .
N39 Mn9 O14 137.2(3) 3_656 .
O20 Mn9 O16 156.1(3) 3_656 .
O15 Mn9 O16 81.3(3) . .
N30 Mn9 O16 86.6(3) . .
N27 Mn9 O16 68.2(3) . .
N39 Mn9 O16 86.1(3) 3_656 .
O14 Mn9 O16 133.6(3) . .
O12 Mn6 O12 84.4(3) 3_656 .
O12 Mn6 O20 99.1(3) 3_656 3_656
O12 Mn6 O20 175.8(3) . 3_656
O12 Mn6 O14 175.4(3) 3_656 .
O12 Mn6 O14 92.0(3) . .
O20 Mn6 O14 84.5(3) 3_656 .
O12 Mn6 N28 98.8(3) 3_656 .
O12 Mn6 N28 90.0(3) . .
O20 Mn6 N28 91.7(3) 3_656 .
O14 Mn6 N28 78.2(3) . .
O12 Mn6 N34 102.9(3) 3_656 .
O12 Mn6 N34 90.2(3) . .
O20 Mn6 N34 86.8(3) 3_656 .
O14 Mn6 N34 79.9(3) . .
N28 Mn6 N34 158.2(3) . .
O12 Mn6 Mn6 42.4(2) 3_656 3_656
O12 Mn6 Mn6 41.98(18) . 3_656
O20 Mn6 Mn6 141.5(2) 3_656 3_656
O14 Mn6 Mn6 134.0(2) . 3_656
N28 Mn6 Mn6 95.9(2) . 3_656
N34 Mn6 Mn6 98.8(2) . 3_656
O17 Mn7 O12 96.6(3) . .
O17 Mn7 N48 87.4(4) . .
O12 Mn7 N48 162.5(4) . .
O17 Mn7 N38 169.0(3) . .
O12 Mn7 N38 92.8(3) . .
N48 Mn7 N38 85.2(4) . .
O17 Mn7 O13 95.7(3) . .
O12 Mn7 O13 99.1(3) . .
N48 Mn7 O13 97.4(4) . .
N38 Mn7 O13 77.1(3) . .
O17 Mn7 O21 116.3(3) . .
O12 Mn7 O21 82.9(3) . .
N48 Mn7 O21 80.1(3) . .
N38 Mn7 O21 70.5(3) . .
O13 Mn7 O21 147.6(3) . .
C51 O14 Mn6 114.5(5) . .
C51 O14 Mn9 112.6(5) . .
Mn6 O14 Mn9 99.7(3) . .
C51 O14 Mn8 122.8(6) . .
Mn6 O14 Mn8 104.9(3) . .
Mn9 O14 Mn8 98.8(2) . .
Mn6 O12 Mn6 95.6(3) 3_656 .
Mn6 O12 Mn7 137.8(4) 3_656 .
Mn6 O12 Mn7 126.7(3) . .
C68 O13 Mn8 119.0(7) . .
C68 O13 Mn7 118.0(6) . .
Mn8 O13 Mn7 117.6(3) . .
C71 O21 Mn7 109.6(6) . .
C71 O21 H21 125(8) . .
Mn7 O21 H21 114(8) . .
C71 O20 Mn6 131.5(6) . 3_656
C71 O20 Mn9 123.0(6) . 3_656
Mn6 O20 Mn9 105.4(3) 3_656 3_656
C51 O17 Mn7 127.0(6) . .
C48 O16 Mn9 119.2(7) . .
C65 O18 Mn8 127.6(8) . .
C68 O19 Mn10 123.3(6) . .
C85 O22 Mn10 133.5(16) . .
C46 O15 Mn9 164.6(15) . .
N32 N31 N30 177.6(13) . .
N50 N49 N48 175.2(15) . .
N42 N43 N54 174(2) . .
C46 N26 C47 140(3) . .
C46 N26 C98 110(3) . .
C47 N26 C98 110(3) . .
N35 N34 Mn8 131.8(7) . .
N35 N34 Mn6 117.9(8) . .
Mn8 N34 Mn6 98.5(3) . .
C50 N27 C49 119.6(9) . .
C50 N27 Mn9 119.6(6) . .
C49 N27 Mn9 120.7(7) . .
C60 N29 C61 118.8(11) . .
N31 N30 Mn9 122.3(8) . .
N31 N30 Mn8 123.3(9) . .
Mn9 N30 Mn8 106.6(4) . .
N47 N46 N37 180(2) . .
C53 N28 C52 118.4(9) . .
C53 N28 Mn6 130.2(7) . .
C52 N28 Mn6 111.4(7) . .
C69 N38 C70 121.2(9) . .
C69 N38 Mn7 115.0(7) . .
C70 N38 Mn7 123.1(8) . .
C65 N33 C67 124.0(13) . .
C65 N33 C66 119.9(14) . .
C67 N33 C66 116.1(12) . .
C80 N40 C81 118.0(14) . .
C80 N40 Mn10 112.3(8) . .
C81 N40 Mn10 129.7(11) . .
N88 N55 Mn10 125.2(11) . .
C72 N39 C73 118.1(9) . .
C72 N39 Mn9 117.1(7) . 3_656
C73 N39 Mn9 124.4(7) . 3_656
N43 N42 Mn10 129.6(15) . .
N49 N48 Mn7 120.7(8) . .
C85 N41 C86 122(2) . .
C85 N41 C87 122(2) . .
C86 N41 C87 116(3) . .
N46 N37 Mn10 118.0(9) . .
N46 N37 Mn8 117.7(9) . .
Mn10 N37 Mn8 117.7(5) . .
N36 N35 N34 171.9(12) . .
N55 N88 N89 170(3) . .
O20 C71 O21 112.5(8) . .
O20 C71 C70 109.7(8) . .
O21 C71 C70 104.6(8) . .
O20 C71 C72 108.6(8) . .
O21 C71 C72 110.4(8) . .
C70 C71 C72 111.0(9) . .
N27 C50 C57 121.3(9) . .
N27 C50 C51 115.5(8) . .
C57 C50 C51 123.2(9) . .
C76 C75 C74 119.8(11) . .
C76 C75 H75 120.1 . .
C74 C75 H75 120.1 . .
N39 C73 C74 125.2(11) . .
N39 C73 H73 117.4 . .
C74 C73 H73 117.4 . .
N29 C61 C62 122.8(11) . .
N29 C61 H61 118.6 . .
C62 C61 H61 118.6 . .
C73 C74 C75 116.9(11) . .
C73 C74 H74 121.6 . .
C75 C74 H74 121.6 . .
N40 C80 C84 123.3(12) . .
N40 C80 C68 114.0(12) . .
C84 C80 C68 122.6(12) . .
N39 C72 C76 122.4(10) . .
N39 C72 C71 117.8(9) . .
C76 C72 C71 119.8(9) . .
N26 C47 H47A 109.5 . .
N26 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N26 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C62 C63 C64 118.5(12) . .
C62 C63 H63 120.7 . .
C64 C63 H63 120.7 . .
C75 C76 C72 117.6(11) . .
C75 C76 H76 121.2 . .
C72 C76 H76 121.2 . .
O18 C65 N33 123.7(13) . .
O18 C65 H65 118.2 . .
N33 C65 H65 118.2 . .
O17 C51 O14 112.7(8) . .
O17 C51 C50 110.2(8) . .
O14 C51 C50 105.9(8) . .
O17 C51 C52 108.9(8) . .
O14 C51 C52 108.9(8) . .
C50 C51 C52 110.3(9) . .
C80 C84 C83 118.5(16) . .
C80 C84 H84 120.7 . .
C83 C84 H84 120.7 . .
O13 C68 O19 113.2(10) . .
O13 C68 C69 110.5(9) . .
O19 C68 C69 106.4(9) . .
O13 C68 C80 107.1(9) . .
O19 C68 C80 109.5(9) . .
C69 C68 C80 110.0(10) . .
O16 C48 C49 119.3(9) . .
O16 C48 C60 116.7(10) . .
C49 C48 C60 123.9(9) . .
C58 C57 C50 118.5(10) . .
C58 C57 H57 120.8 . .
C50 C57 H57 120.8 . .
N40 C81 C82 121.6(16) . .
N40 C81 H81 119.2 . .
C82 C81 H81 119.2 . .
N27 C49 C59 121.9(10) . .
N27 C49 C48 112.5(9) . .
C59 C49 C48 125.5(9) . .
N38 C69 C79 118.5(11) . .
N38 C69 C68 116.5(10) . .
C79 C69 C68 124.7(12) . .
N33 C66 H66A 109.5 . .
N33 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N33 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N28 C52 C56 123.1(11) . .
N28 C52 C51 114.1(9) . .
C56 C52 C51 122.8(10) . .
C63 C62 C61 119.3(11) . .
C63 C62 H62 120.4 . .
C61 C62 H62 120.4 . .
C77 C70 N38 119.2(11) . .
C77 C70 C71 125.3(10) . .
N38 C70 C71 115.4(9) . .
C49 C59 C58 118.7(10) . .
C49 C59 H59 120.6 . .
C58 C59 H59 120.6 . .
N29 C60 C64 121.3(10) . .
N29 C60 C48 119.8(10) . .
C64 C60 C48 118.8(10) . .
C60 C64 C63 119.1(12) . .
C60 C64 H64 120.5 . .
C63 C64 H64 120.5 . .
C82 C83 C84 117.4(17) . .
C82 C83 H83 121.3 . .
C84 C83 H83 121.3 . .
C59 C58 C57 119.9(10) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C83 C82 C81 120.9(15) . .
C83 C82 H82 119.5 . .
C81 C82 H82 119.5 . .
N28 C53 C54 124.0(11) . .
N28 C53 H53 118.0 . .
C54 C53 H53 118.0 . .
N33 C67 H67A 109.5 . .
N33 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N33 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N41 C86 H86A 109.5 . .
N41 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N41 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O22 C85 N41 129(2) . .
O22 C85 H85 115.6 . .
N41 C85 H85 115.6 . .
O15 C46 N26 156(3) . .
O15 C46 H46 102.2 . .
N26 C46 H46 102.2 . .
N41 C87 H87A 109.5 . .
N41 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N41 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C52 C56 C55 117.4(12) . .
C52 C56 H56 121.3 . .
C55 C56 H56 121.3 . .
C56 C55 C54 121.1(13) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C78 C77 C70 121.5(12) . .
C78 C77 H77 119.2 . .
C70 C77 H77 119.2 . .
C53 C54 C55 115.9(12) . .
C53 C54 H54 122.0 . .
C55 C54 H54 122.0 . .
C69 C79 C78 120.8(13) . .
C69 C79 H79 119.6 . .
C78 C79 H79 119.6 . .
C77 C78 C79 118.7(13) . .
C77 C78 H78 120.6 . .
C79 C78 H78 120.6 . .
C90 N51 C91 124(2) . .
C90 N51 C92 114(2) . .
C91 N51 C92 122.7(19) . .
O23 C90 N51 115(3) . .
C94 N52 C93 119(3) . .
C94 N52 C95 123(2) . .
C93 N52 C95 118(3) . .
O24 C93 N52 125(4) . .
N53 C96 C97 176.2(17) . .
N26 C98 H98A 109.5 . .
N26 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N26 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn4 O7 1.874(7) .
Mn4 N20 1.973(10) .
Mn4 N17 2.022(11) .
Mn4 N11 2.069(9) .
Mn4 O11 2.215(9) .
Mn4 N15 2.228(9) .
Mn3 O2 2.107(6) .
Mn3 O6 2.185(7) .
Mn3 N5 2.230(8) .
Mn3 N11 2.252(9) .
Mn3 N8 2.270(8) .
Mn3 O3 2.377(7) .
Mn2 O4 1.871(6) .
Mn2 O1 1.924(6) .
Mn2 N23 1.989(8) .
Mn2 N12 2.090(8) .
Mn2 O2 2.091(7) .
Mn2 O10 2.429(6) .
Mn1 O1 1.876(6) .
Mn1 O1 1.887(6) 3_556
Mn1 O8 1.938(6) .
Mn1 O3 1.954(6) 3_556
Mn1 N1 2.254(8) 3_556
Mn1 N5 2.372(8) 3_556
Mn1 Mn1 2.789(3) 3_556
Mn5 O8 2.172(6) .
Mn5 O9 2.204(9) .
Mn5 N8 2.206(9) 3_556
Mn5 N2 2.286(8) 3_556
Mn5 N14 2.315(8) .
Mn5 O5 2.322(7) 3_556
Mn5 O3 2.365(6) 3_556
O8 C24 1.388(12) .
O7 C21 1.406(12) .
O2 C21 1.386(12) .
O10 C24 1.424(11) .
O10 H10 0.90(2) .
O4 C1 1.413(11) .
O3 C1 1.400(11) .
O3 Mn1 1.954(6) 3_556
O3 Mn5 2.365(6) 3_556
O1 Mn1 1.887(6) 3_556
O6 C18 1.251(12) .
O5 C9 1.224(12) .
O5 Mn5 2.322(7) 3_556
O9 C25 1.181(15) .
O11 C41 1.158(19) .
N20 N44 1.172(15) .
N6 N7 1.171(12) .
N6 N5 1.192(12) .
N4 C18 1.320(13) .
N4 C20 1.460(15) .
N4 C19 1.463(14) .
N18 N19 1.130(16) .
N18 N17 1.189(15) .
N12 C22 1.331(12) .
N12 C23 1.355(12) .
N21 N22 1.152(13) .
N21 N11 1.206(12) .
N9 N10 1.163(13) .
N9 N8 1.201(12) .
N2 C7 1.346(12) .
N2 C8 1.358(12) .
N2 Mn5 2.286(8) 3_556
N8 Mn5 2.206(9) 3_556
N14 C28 1.341(13) .
N14 C32 1.363(12) .
N15 C37 1.327(13) .
N15 C36 1.352(13) .
N13 C25 1.344(18) .
N13 C27 1.47(2) .
N13 C26 1.52(2) .
N24 N25 1.171(13) .
N24 N23 1.190(12) .
N5 Mn1 2.373(8) 3_556
N1 C3 1.338(12) .
N1 C2 1.351(11) .
N1 Mn1 2.254(8) 3_556
N3 C10 1.332(14) .
N3 C11 1.341(15) .
N16 C41 1.306(18) .
N16 C42 1.37(2) .
N16 C43 1.41(3) .
C1 C7 1.538(13) .
C1 C2 1.544(14) .
C3 C4 1.356(14) .
C3 H3 0.9500 .
C33 C34 1.357(16) .
C33 C23 1.365(14) .
C33 H33 0.9500 .
C23 C24 1.543(14) .
C7 C17 1.370(14) .
C24 C28 1.547(14) .
C35 C22 1.389(15) .
C35 C34 1.392(16) .
C35 H35 0.9500 .
C40 C39 1.384(17) .
C40 C36 1.393(15) .
C40 H40 0.9500 .
N44 N45 1.161(16) .
C36 C21 1.548(14) .
C22 C21 1.550(13) .
C29 C30 1.379(15) .
C29 C28 1.386(14) .
C29 H29 0.9500 .
C18 H18 0.9500 .
C41 H41 0.9500 .
C13 C14 1.371(16) .
C13 C12 1.373(18) .
C13 H13 0.9500 .
C38 C39 1.343(18) .
C38 C37 1.409(17) .
C38 H38 0.9500 .
C10 C14 1.385(16) .
C10 C9 1.502(14) .
C34 H34 0.9500 .
C12 C11 1.357(18) .
C12 H12 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C8 C15 1.386(14) .
C8 C9 1.507(14) .
C5 C6 1.369(15) .
C5 C4 1.414(14) .
C5 H5 0.9500 .
C39 H39 0.9500 .
C2 C6 1.379(14) .
C6 H6 0.9500 .
C16 C17 1.391(13) .
C16 C15 1.404(14) .
C16 H16 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C15 H15 0.9500 .
C37 H37 0.9500 .
C30 C31 1.391(16) .
C30 H30 0.9500 .
C4 H4 0.9500 .
C17 H17 0.9500 .
C14 H14 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C31 C32 1.366(15) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C25 H25 0.9500 .
C11 H11 0.9500 .
Mn10 O19 1.883(8) .
Mn10 N55 1.992(12) .
Mn10 N42 2.029(16) .
Mn10 N37 2.073(11) .
Mn10 N40 2.224(12) .
Mn10 O22 2.231(13) .
Mn8 O13 2.096(8) .
Mn8 N34 2.218(8) .
Mn8 O18 2.221(8) .
Mn8 N37 2.247(10) .
Mn8 N30 2.261(9) .
Mn8 O14 2.381(7) .
Mn9 O20 2.203(6) 3_656
Mn9 O15 2.207(11) .
Mn9 N30 2.218(11) .
Mn9 N27 2.290(8) .
Mn9 N39 2.301(9) 3_656
Mn9 O14 2.346(7) .
Mn9 O16 2.375(7) .
Mn6 O12 1.880(6) 3_656
Mn6 O12 1.897(7) .
Mn6 O20 1.939(6) 3_656
Mn6 O14 1.960(6) .
Mn6 N28 2.229(8) .
Mn6 N34 2.338(8) .
Mn6 Mn6 2.797(3) 3_656
Mn7 O17 1.889(7) .
Mn7 O12 1.902(6) .
Mn7 N48 2.001(9) .
Mn7 N38 2.091(9) .
Mn7 O13 2.109(8) .
Mn7 O21 2.445(7) .
O14 C51 1.435(12) .
O12 Mn6 1.880(6) 3_656
O13 C68 1.380(14) .
O21 C71 1.437(12) .
O21 H21 0.90(2) .
O20 C71 1.376(12) .
O20 Mn6 1.939(6) 3_656
O20 Mn9 2.203(6) 3_656
O17 C51 1.374(12) .
O16 C48 1.224(12) .
O18 C65 1.243(14) .
O19 C68 1.385(14) .
O22 C85 1.10(2) .
O15 C46 1.07(2) .
N31 N32 1.144(15) .
N31 N30 1.224(13) .
N49 N50 1.167(15) .
N49 N48 1.180(14) .
N43 N42 1.12(2) .
N43 N54 1.19(2) .
N36 N35 1.167(14) .
N26 C46 1.20(2) .
N26 C47 1.36(3) .
N26 C98 1.67(4) .
N34 N35 1.201(13) .
N27 C50 1.334(12) .
N27 C49 1.363(13) .
N29 C60 1.338(14) .
N29 C61 1.339(14) .
N46 N47 1.128(16) .
N46 N37 1.222(15) .
N28 C53 1.325(13) .
N28 C52 1.341(13) .
N38 C69 1.366(15) .
N38 C70 1.379(13) .
N33 C65 1.314(15) .
N33 C67 1.429(19) .
N33 C66 1.472(19) .
N40 C80 1.325(17) .
N40 C81 1.357(17) .
N55 N88 1.13(2) .
N39 C72 1.325(13) .
N39 C73 1.342(14) .
N39 Mn9 2.301(9) 3_656
N41 C85 1.34(3) .
N41 C86 1.39(3) .
N41 C87 1.43(3) .
N89 N88 1.24(3) .
C71 C70 1.518(16) .
C71 C72 1.536(14) .
C50 C57 1.393(14) .
C50 C51 1.534(13) .
C75 C76 1.390(17) .
C75 C74 1.409(18) .
C75 H75 0.9500 .
C73 C74 1.346(16) .
C73 H73 0.9500 .
C61 C62 1.378(18) .
C61 H61 0.9500 .
C74 H74 0.9500 .
C80 C84 1.372(19) .
C80 C68 1.565(16) .
C72 C76 1.403(15) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C63 C62 1.363(17) .
C63 C64 1.403(16) .
C63 H63 0.9500 .
C76 H76 0.9500 .
C65 H65 0.9500 .
C51 C52 1.559(15) .
C84 C83 1.42(2) .
C84 H84 0.9500 .
C68 C69 1.519(16) .
C48 C49 1.489(16) .
C48 C60 1.494(15) .
C57 C58 1.391(15) .
C57 H57 0.9500 .
C81 C82 1.37(2) .
C81 H81 0.9500 .
C49 C59 1.367(15) .
C69 C79 1.386(17) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C52 C56 1.357(15) .
C62 H62 0.9500 .
C70 C77 1.363(16) .
C59 C58 1.382(16) .
C59 H59 0.9500 .
C60 C64 1.393(16) .
C64 H64 0.9500 .
C83 C82 1.36(2) .
C83 H83 0.9500 .
C58 H58 0.9500 .
C82 H82 0.9500 .
C53 C54 1.355(16) .
C53 H53 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C85 H85 0.9500 .
C46 H46 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C56 C55 1.369(18) .
C56 H56 0.9500 .
C55 C54 1.414(18) .
C55 H55 0.9500 .
C77 C78 1.362(19) .
C77 H77 0.9500 .
C54 H54 0.9500 .
C79 C78 1.386(19) .
C79 H79 0.9500 .
C78 H78 0.9500 .
O23 C90 1.26(3) .
N51 C90 1.35(3) .
N51 C91 1.51(3) .
N51 C92 1.52(3) .
O24 C93 1.22(4) .
N52 C94 1.39(3) .
N52 C93 1.40(4) .
N52 C95 1.49(3) .
N53 C96 1.175(18) .
C96 C97 1.44(2) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N17 Mn4 O7 C21 -100.4(8) . .
N11 Mn4 O7 C21 83.4(7) . .
O11 Mn4 O7 C21 172.8(7) . .
N15 Mn4 O7 C21 -9.3(7) . .
O1 Mn2 O4 C1 24.1(7) . .
N23 Mn2 O4 C1 -174.7(7) . .
N12 Mn2 O4 C1 -119.8(14) . .
O2 Mn2 O4 C1 -76.6(7) . .
O10 Mn2 O4 C1 108.9(7) . .
O1 Mn1 O1 Mn1 -0.002(0) 3_556 3_556
O8 Mn1 O1 Mn1 177.3(3) . 3_556
N1 Mn1 O1 Mn1 -88.3(3) 3_556 3_556
N5 Mn1 O1 Mn1 89.1(3) 3_556 3_556
O1 Mn1 O1 Mn2 178.8(7) 3_556 .
O8 Mn1 O1 Mn2 -3.9(5) . .
N1 Mn1 O1 Mn2 90.5(5) 3_556 .
N5 Mn1 O1 Mn2 -92.0(5) 3_556 .
Mn1 Mn1 O1 Mn2 178.8(7) 3_556 .
Mn1 O3 C1 O4 -83.4(8) 3_556 .
Mn5 O3 C1 O4 163.5(5) 3_556 .
Mn3 O3 C1 O4 48.0(9) . .
Mn1 O3 C1 C7 157.7(6) 3_556 .
Mn5 O3 C1 C7 44.6(8) 3_556 .
Mn3 O3 C1 C7 -70.9(8) . .
Mn1 O3 C1 C2 37.3(8) 3_556 .
Mn5 O3 C1 C2 -75.8(7) 3_556 .
Mn3 O3 C1 C2 168.8(5) . .
Mn2 O4 C1 O3 29.2(10) . .
Mn2 O4 C1 C7 147.8(6) . .
Mn2 O4 C1 C2 -93.8(8) . .
C2 N1 C3 C4 -1.5(14) . .
Mn1 N1 C3 C4 -172.7(7) 3_556 .
C22 N12 C23 C33 -1.6(14) . .
Mn2 N12 C23 C33 170.9(7) . .
C22 N12 C23 C24 174.0(8) . .
Mn2 N12 C23 C24 -13.5(11) . .
C34 C33 C23 N12 -0.5(16) . .
C34 C33 C23 C24 -175.7(10) . .
C8 N2 C7 C17 0.4(15) . .
Mn5 N2 C7 C17 -174.2(8) 3_556 .
C8 N2 C7 C1 -179.3(9) . .
Mn5 N2 C7 C1 6.1(11) 3_556 .
O3 C1 C7 N2 -33.4(11) . .
O4 C1 C7 N2 -154.9(8) . .
C2 C1 C7 N2 88.1(10) . .
O3 C1 C7 C17 147.0(10) . .
O4 C1 C7 C17 25.4(13) . .
C2 C1 C7 C17 -91.6(11) . .
Mn1 O8 C24 O10 -38.3(11) . .
Mn5 O8 C24 O10 141.7(6) . .
Mn1 O8 C24 C23 78.3(9) . .
Mn5 O8 C24 C23 -101.7(7) . .
Mn1 O8 C24 C28 -160.1(6) . .
Mn5 O8 C24 C28 19.9(10) . .
Mn2 O10 C24 O8 79.4(8) . .
Mn2 O10 C24 C23 -40.1(8) . .
Mn2 O10 C24 C28 -159.6(6) . .
N12 C23 C24 O8 -84.6(9) . .
C33 C23 C24 O8 90.9(11) . .
N12 C23 C24 O10 36.8(10) . .
C33 C23 C24 O10 -147.8(9) . .
N12 C23 C24 C28 155.4(8) . .
C33 C23 C24 C28 -29.1(13) . .
C37 N15 C36 C40 4.0(16) . .
Mn4 N15 C36 C40 -167.4(9) . .
C37 N15 C36 C21 -173.4(9) . .
Mn4 N15 C36 C21 15.1(10) . .
C39 C40 C36 N15 -3.1(17) . .
C39 C40 C36 C21 174.1(11) . .
C23 N12 C22 C35 0.9(14) . .
Mn2 N12 C22 C35 -172.1(8) . .
C23 N12 C22 C21 -174.5(8) . .
Mn2 N12 C22 C21 12.5(11) . .
C34 C35 C22 N12 1.8(17) . .
C34 C35 C22 C21 176.9(10) . .
Mn3 O6 C18 N4 -150.6(9) . .
C20 N4 C18 O6 4.1(18) . .
C19 N4 C18 O6 -175.8(11) . .
Mn4 O11 C41 N16 -159.5(15) . .
C42 N16 C41 O11 3(3) . .
C43 N16 C41 O11 -180(2) . .
C11 N3 C10 C14 3(2) . .
C11 N3 C10 C9 -177.2(12) . .
C23 C33 C34 C35 3.1(18) . .
C22 C35 C34 C33 -3.7(18) . .
C14 C13 C12 C11 0(2) . .
C7 N2 C8 C15 -0.1(15) . .
Mn5 N2 C8 C15 174.6(8) 3_556 .
C7 N2 C8 C9 -178.6(9) . .
Mn5 N2 C8 C9 -3.9(12) 3_556 .
Mn2 O2 C21 O7 -127.9(6) . .
Mn3 O2 C21 O7 26.5(9) . .
Mn2 O2 C21 C36 111.1(7) . .
Mn3 O2 C21 C36 -94.6(8) . .
Mn2 O2 C21 C22 -10.9(10) . .
Mn3 O2 C21 C22 143.4(6) . .
Mn4 O7 C21 O2 -100.0(8) . .
Mn4 O7 C21 C36 19.4(10) . .
Mn4 O7 C21 C22 141.2(6) . .
N15 C36 C21 O2 100.8(10) . .
C40 C36 C21 O2 -76.6(12) . .
N15 C36 C21 O7 -21.8(12) . .
C40 C36 C21 O7 160.8(10) . .
N15 C36 C21 C22 -139.4(9) . .
C40 C36 C21 C22 43.2(14) . .
N12 C22 C21 O2 -1.2(12) . .
C35 C22 C21 O2 -176.5(9) . .
N12 C22 C21 O7 120.0(9) . .
C35 C22 C21 O7 -55.4(13) . .
N12 C22 C21 C36 -119.9(10) . .
C35 C22 C21 C36 64.7(13) . .
C37 C38 C39 C40 3(2) . .
C36 C40 C39 C38 -1(2) . .
C3 N1 C2 C6 3.8(13) . .
Mn1 N1 C2 C6 176.8(7) 3_556 .
C3 N1 C2 C1 -173.4(8) . .
Mn1 N1 C2 C1 -0.4(9) 3_556 .
O3 C1 C2 N1 -22.2(10) . .
O4 C1 C2 N1 101.4(8) . .
C7 C1 C2 N1 -141.3(8) . .
O3 C1 C2 C6 160.7(9) . .
O4 C1 C2 C6 -75.7(11) . .
C7 C1 C2 C6 41.6(12) . .
C4 C5 C6 C2 2.2(16) . .
N1 C2 C6 C5 -4.2(15) . .
C1 C2 C6 C5 172.7(9) . .
N2 C8 C15 C16 -0.1(16) . .
C9 C8 C15 C16 178.1(11) . .
C17 C16 C15 C8 0.0(17) . .
Mn5 O5 C9 C10 174.5(8) 3_556 .
Mn5 O5 C9 C8 -5.0(14) 3_556 .
N3 C10 C9 O5 -167.6(12) . .
C14 C10 C9 O5 12.0(17) . .
N3 C10 C9 C8 12.0(18) . .
C14 C10 C9 C8 -168.4(11) . .
N2 C8 C9 O5 5.8(15) . .
C15 C8 C9 O5 -172.6(11) . .
N2 C8 C9 C10 -173.8(10) . .
C15 C8 C9 C10 7.8(18) . .
C36 N15 C37 C38 -1.3(17) . .
Mn4 N15 C37 C38 168.2(9) . .
C39 C38 C37 N15 -2(2) . .
C32 N14 C28 C29 1.4(16) . .
Mn5 N14 C28 C29 -177.4(9) . .
C32 N14 C28 C24 179.6(9) . .
Mn5 N14 C28 C24 0.8(12) . .
C30 C29 C28 N14 -2.4(18) . .
C30 C29 C28 C24 179.5(11) . .
O8 C24 C28 N14 -12.1(13) . .
O10 C24 C28 N14 -135.6(9) . .
C23 C24 C28 N14 108.7(10) . .
O8 C24 C28 C29 166.2(10) . .
O10 C24 C28 C29 42.6(13) . .
C23 C24 C28 C29 -73.0(12) . .
C28 C29 C30 C31 1.2(19) . .
N1 C3 C4 C5 -0.4(15) . .
C6 C5 C4 C3 0.0(16) . .
N2 C7 C17 C16 -0.5(16) . .
C1 C7 C17 C16 179.1(10) . .
C15 C16 C17 C7 0.3(16) . .
C12 C13 C14 C10 -2(2) . .
N3 C10 C14 C13 0(2) . .
C9 C10 C14 C13 -179.6(12) . .
C29 C30 C31 C32 1(2) . .
C28 N14 C32 C31 0.7(17) . .
Mn5 N14 C32 C31 179.4(9) . .
C30 C31 C32 N14 -2(2) . .
Mn5 O9 C25 N13 143(2) . .
C27 N13 C25 O9 178.8(19) . .
C26 N13 C25 O9 6(2) . .
C10 N3 C11 C12 -5(2) . .
C13 C12 C11 N3 3(2) . .
O12 Mn6 O12 Mn6 -0.002(1) 3_656 3_656
O14 Mn6 O12 Mn6 -177.1(3) . 3_656
N28 Mn6 O12 Mn6 -98.9(3) . 3_656
N34 Mn6 O12 Mn6 103.0(3) . 3_656
O12 Mn6 O12 Mn7 179.0(6) 3_656 .
O14 Mn6 O12 Mn7 1.9(5) . .
N28 Mn6 O12 Mn7 80.1(5) . .
N34 Mn6 O12 Mn7 -78.0(4) . .
Mn6 Mn6 O12 Mn7 179.0(6) 3_656 .
O12 Mn7 O17 C51 26.6(8) . .
N48 Mn7 O17 C51 -170.4(8) . .
N38 Mn7 O17 C51 -122.1(17) . .
O13 Mn7 O17 C51 -73.2(8) . .
O21 Mn7 O17 C51 111.9(8) . .
N42 Mn10 O19 C68 -106.1(10) . .
N37 Mn10 O19 C68 79.5(9) . .
N40 Mn10 O19 C68 -12.4(9) . .
O22 Mn10 O19 C68 170.9(9) . .
Mn6 O20 C71 O21 -34.3(13) 3_656 .
Mn9 O20 C71 O21 141.3(6) 3_656 .
Mn6 O20 C71 C70 81.7(10) 3_656 .
Mn9 O20 C71 C70 -102.7(8) 3_656 .
Mn6 O20 C71 C72 -156.9(7) 3_656 .
Mn9 O20 C71 C72 18.8(11) 3_656 .
Mn7 O21 C71 O20 76.8(9) . .
Mn7 O21 C71 C70 -42.2(8) . .
Mn7 O21 C71 C72 -161.7(7) . .
C49 N27 C50 C57 1.3(17) . .
Mn9 N27 C50 C57 -176.0(9) . .
C49 N27 C50 C51 -177.7(10) . .
Mn9 N27 C50 C51 5.1(13) . .
C72 N39 C73 C74 2(2) . .
Mn9 N39 C73 C74 174.3(11) 3_656 .
C60 N29 C61 C62 3(2) . .
N39 C73 C74 C75 0(2) . .
C76 C75 C74 C73 -1(2) . .
C81 N40 C80 C84 4.3(19) . .
Mn10 N40 C80 C84 -175.0(10) . .
C81 N40 C80 C68 -172.4(11) . .
Mn10 N40 C80 C68 8.2(12) . .
C73 N39 C72 C76 -2.2(17) . .
Mn9 N39 C72 C76 -175.1(9) 3_656 .
C73 N39 C72 C71 178.2(10) . .
Mn9 N39 C72 C71 5.3(13) 3_656 .
O20 C71 C72 N39 -14.8(13) . .
O21 C71 C72 N39 -138.6(10) . .
C70 C71 C72 N39 105.8(11) . .
O20 C71 C72 C76 165.6(10) . .
O21 C71 C72 C76 41.8(14) . .
C70 C71 C72 C76 -73.7(13) . .
C74 C75 C76 C72 1(2) . .
N39 C72 C76 C75 1.0(19) . .
C71 C72 C76 C75 -179.4(12) . .
Mn8 O18 C65 N33 -154.4(10) . .
C67 N33 C65 O18 8(2) . .
C66 N33 C65 O18 -172.7(13) . .
Mn7 O17 C51 O14 25.7(11) . .
Mn7 O17 C51 C50 143.7(7) . .
Mn7 O17 C51 C52 -95.2(9) . .
Mn6 O14 C51 O17 -80.3(8) . .
Mn9 O14 C51 O17 166.7(6) . .
Mn8 O14 C51 O17 48.9(9) . .
Mn6 O14 C51 C50 159.2(6) . .
Mn9 O14 C51 C50 46.2(9) . .
Mn8 O14 C51 C50 -71.6(9) . .
Mn6 O14 C51 C52 40.6(9) . .
Mn9 O14 C51 C52 -72.4(8) . .
Mn8 O14 C51 C52 169.8(5) . .
N27 C50 C51 O17 -155.8(9) . .
C57 C50 C51 O17 25.3(15) . .
N27 C50 C51 O14 -33.7(13) . .
C57 C50 C51 O14 147.3(11) . .
N27 C50 C51 C52 83.9(11) . .
C57 C50 C51 C52 -95.0(13) . .
N40 C80 C84 C83 -3(2) . .
C68 C80 C84 C83 173.5(12) . .
Mn8 O13 C68 O19 27.5(10) . .
Mn7 O13 C68 O19 -126.0(7) . .
Mn8 O13 C68 C69 146.8(7) . .
Mn7 O13 C68 C69 -6.7(11) . .
Mn8 O13 C68 C80 -93.3(10) . .
Mn7 O13 C68 C80 113.2(8) . .
Mn10 O19 C68 O13 -99.9(9) . .
Mn10 O19 C68 C69 138.5(8) . .
Mn10 O19 C68 C80 19.6(13) . .
N40 C80 C68 O13 106.4(11) . .
C84 C80 C68 O13 -70.4(14) . .
N40 C80 C68 O19 -16.7(14) . .
C84 C80 C68 O19 166.5(11) . .
N40 C80 C68 C69 -133.4(11) . .
C84 C80 C68 C69 49.8(15) . .
Mn9 O16 C48 C49 -1.4(16) . .
Mn9 O16 C48 C60 175.4(8) . .
N27 C50 C57 C58 1.1(19) . .
C51 C50 C57 C58 180.0(11) . .
C80 N40 C81 C82 -2(2) . .
Mn10 N40 C81 C82 177.1(11) . .
C50 N27 C49 C59 -2.8(18) . .
Mn9 N27 C49 C59 174.4(10) . .
C50 N27 C49 C48 -178.0(11) . .
Mn9 N27 C49 C48 -0.8(14) . .
O16 C48 C49 N27 1.4(18) . .
C60 C48 C49 N27 -175.1(12) . .
O16 C48 C49 C59 -173.6(13) . .
C60 C48 C49 C59 10(2) . .
C70 N38 C69 C79 1.9(17) . .
Mn7 N38 C69 C79 -169.1(10) . .
C70 N38 C69 C68 -172.2(9) . .
Mn7 N38 C69 C68 16.7(13) . .
O13 C68 C69 N38 -6.6(14) . .
O19 C68 C69 N38 116.7(11) . .
C80 C68 C69 N38 -124.7(11) . .
O13 C68 C69 C79 179.7(12) . .
O19 C68 C69 C79 -57.1(15) . .
C80 C68 C69 C79 61.5(16) . .
C53 N28 C52 C56 3.6(15) . .
Mn6 N28 C52 C56 -176.8(9) . .
C53 N28 C52 C51 -174.3(8) . .
Mn6 N28 C52 C51 5.3(10) . .
O17 C51 C52 N28 95.0(9) . .
O14 C51 C52 N28 -28.3(11) . .
C50 C51 C52 N28 -144.0(8) . .
O17 C51 C52 C56 -82.9(12) . .
O14 C51 C52 C56 153.9(10) . .
C50 C51 C52 C56 38.1(13) . .
C64 C63 C62 C61 4(2) . .
N29 C61 C62 C63 -5(2) . .
C69 N38 C70 C77 -2.3(15) . .
Mn7 N38 C70 C77 168.0(8) . .
C69 N38 C70 C71 173.2(9) . .
Mn7 N38 C70 C71 -16.4(11) . .
O20 C71 C70 C77 94.3(12) . .
O21 C71 C70 C77 -144.7(11) . .
C72 C71 C70 C77 -25.6(14) . .
O20 C71 C70 N38 -80.9(10) . .
O21 C71 C70 N38 40.0(11) . .
C72 C71 C70 N38 159.1(8) . .
N27 C49 C59 C58 2(2) . .
C48 C49 C59 C58 176.4(13) . .
C61 N29 C60 C64 0(2) . .
C61 N29 C60 C48 -178.3(12) . .
O16 C48 C60 N29 -160.0(12) . .
C49 C48 C60 N29 17(2) . .
O16 C48 C60 C64 22.1(19) . .
C49 C48 C60 C64 -161.3(13) . .
N29 C60 C64 C63 -1(2) . .
C48 C60 C64 C63 177.3(12) . .
C62 C63 C64 C60 -1(2) . .
C80 C84 C83 C82 -1(2) . .
C49 C59 C58 C57 1(2) . .
C50 C57 C58 C59 -2(2) . .
C84 C83 C82 C81 3(2) . .
N40 C81 C82 C83 -1(2) . .
C52 N28 C53 C54 -1.2(16) . .
Mn6 N28 C53 C54 179.3(9) . .
Mn10 O22 C85 N41 -154.0(19) . .
C86 N41 C85 O22 17(4) . .
C87 N41 C85 O22 -171(3) . .
Mn9 O15 C46 N26 -97(7) . .
C47 N26 C46 O15 -163(6) . .
C98 N26 C46 O15 13(7) . .
N28 C52 C56 C55 -2.3(18) . .
C51 C52 C56 C55 175.4(11) . .
C52 C56 C55 C54 -1(2) . .
N38 C70 C77 C78 -0.5(18) . .
C71 C70 C77 C78 -175.6(12) . .
N28 C53 C54 C55 -2(2) . .
C56 C55 C54 C53 3(2) . .
N38 C69 C79 C78 1(2) . .
C68 C69 C79 C78 174.9(13) . .
C70 C77 C78 C79 4(2) . .
C69 C79 C78 C77 -4(2) . .
C91 N51 C90 O23 4(4) . .
C92 N51 C90 O23 -180(2) . .
C94 N52 C93 O24 -166(4) . .
C95 N52 C93 O24 13(6) . .
