#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219714.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_7219714
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Shih, Ying-Ru'
'Shen, Jing-Wen'
'Lee, Li-Wei'
'Chiang, Ming-Hsi'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Self-triggered conformations of disulfide ensembles in coordination
 polymers with multiple metal clusters
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2847
_journal_paper_doi               10.1039/C4CE02421D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C150 H162 Mn6 N30 O38 S12'
_chemical_formula_sum            'C150 H162 Mn6 N30 O38 S12'
_chemical_formula_weight         3707.46
_chemical_name_common            ch14263
_chemical_name_systematic        'Compound 2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.456(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.8071(15)
_cell_length_b                   29.765(4)
_cell_length_c                   13.1818(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4340.5(10)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29475
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         13920
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+1.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                10640
_reflns_number_total             13920
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce02421d2.cif
_cod_data_source_block           ch14263
_cod_depositor_comments
'Adding full bibliography for 7219713--7219717.cif.'
_cod_original_cell_volume        4340.4(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7219714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6404(6) 0.1915(2) 0.3182(5) 0.0385(15) Uani 1 1 d . . .
C2 C 0.5665(5) 0.1629(2) 0.2249(5) 0.0405(16) Uani 1 1 d . . .
C3 C 0.4460(6) 0.1544(2) 0.2022(5) 0.0457(17) Uani 1 1 d . . .
H3 H 0.4059 0.1683 0.2452 0.055 Uiso 1 1 calc R . .
C4 C 0.4408(6) 0.1087(3) 0.0605(5) 0.0495(17) Uani 1 1 d . . .
C5 C 0.5599(6) 0.1159(3) 0.0756(6) 0.0525(18) Uani 1 1 d . . .
H5 H 0.5970 0.1024 0.0298 0.063 Uiso 1 1 calc R . .
C6 C 0.6226(6) 0.1431(3) 0.1581(6) 0.0505(18) Uani 1 1 d . . .
H6 H 0.7056 0.1488 0.1712 0.061 Uiso 1 1 calc R . .
C7 C 0.1073(6) 0.0926(2) -0.1358(5) 0.0433(16) Uani 1 1 d . . .
C8 C 0.0626(6) 0.1496(2) -0.2708(6) 0.0431(16) Uani 1 1 d . . .
H8 H 0.0865 0.1712 -0.3125 0.052 Uiso 1 1 calc R . .
C9 C -0.0594(5) 0.1430(2) -0.2882(6) 0.0404(16) Uani 1 1 d . . .
C10 C -0.0861(6) 0.1103(3) -0.2264(6) 0.0508(18) Uani 1 1 d . . .
H10 H -0.1691 0.1052 -0.2380 0.061 Uiso 1 1 calc R . .
C11 C -0.0069(5) 0.0857(2) -0.1527(5) 0.0345(14) Uani 1 1 d . . .
H11 H -0.0319 0.0635 -0.1131 0.041 Uiso 1 1 calc R . .
C12 C -0.1538(5) 0.1687(3) -0.3729(5) 0.0432(16) Uani 1 1 d . . .
C25 C 0.4614(6) 0.1621(2) 0.7260(5) 0.0406(15) Uani 1 1 d . A .
C26 C 0.5389(6) 0.1896(2) 0.8180(5) 0.0429(16) Uani 1 1 d . . .
C27 C 0.4912(6) 0.2107(3) 0.8849(6) 0.0471(17) Uani 1 1 d . . .
H27 H 0.4088 0.2050 0.8748 0.057 Uiso 1 1 calc R . .
C28 C 0.6669(5) 0.2444(2) 0.9794(5) 0.0397(15) Uani 1 1 d . . .
C29 C 0.7284(6) 0.2219(2) 0.9215(5) 0.0441(16) Uani 1 1 d . . .
H29 H 0.8131 0.2252 0.9391 0.053 Uiso 1 1 calc R . .
C30 C 0.6617(5) 0.1948(2) 0.8384(5) 0.0389(15) Uani 1 1 d . . .
H30 H 0.6991 0.1797 0.7949 0.047 Uiso 1 1 calc R . .
C31 C 0.9924(6) 0.2608(2) 1.1834(5) 0.0372(15) Uani 1 1 d . . .
C32 C 1.1897(5) 0.2424(3) 1.2728(5) 0.0442(17) Uani 1 1 d . . .
H32 H 1.2732 0.2458 1.2840 0.053 Uiso 1 1 calc R . .
C33 C 1.1580(5) 0.2112(2) 1.3358(5) 0.0348(14) Uani 1 1 d . . .
C34 C 1.0363(5) 0.2056(2) 1.3179(5) 0.0390(15) Uani 1 1 d . . .
H34 H 1.0108 0.1844 1.3593 0.047 Uiso 1 1 calc R . .
C35 C 0.9529(5) 0.2306(2) 1.2408(5) 0.0391(16) Uani 1 1 d . . .
H35 H 0.8689 0.2270 1.2275 0.047 Uiso 1 1 calc R . .
C36 C 1.2531(6) 0.1837(2) 1.4205(5) 0.0429(16) Uani 1 1 d . . .
C37 C 0.5605(8) 0.3074(3) 0.3181(9) 0.085(3) Uani 1 1 d . . .
H37 H 0.5110 0.2873 0.3401 0.102 Uiso 1 1 calc R . .
C38 C 0.5034(9) 0.3400(3) 0.2421(10) 0.095(4) Uani 1 1 d . . .
C39 C 0.3629(10) 0.3448(4) 0.1986(13) 0.134(6) Uani 1 1 d . . .
H39A H 0.3258 0.3150 0.1806 0.202 Uiso 1 1 calc R . .
H39B H 0.3376 0.3637 0.1336 0.202 Uiso 1 1 calc R . .
H39C H 0.3369 0.3587 0.2543 0.202 Uiso 1 1 calc R . .
C40 C 0.5807(12) 0.3671(3) 0.2085(10) 0.094(3) Uani 1 1 d . . .
H40 H 0.5478 0.3890 0.1536 0.112 Uiso 1 1 calc R . .
C41 C 0.7021(11) 0.3623(3) 0.2539(8) 0.079(3) Uani 1 1 d . . .
H41 H 0.7539 0.3816 0.2326 0.094 Uiso 1 1 calc R . .
C42 C 0.7525(7) 0.3285(3) 0.3335(6) 0.0542(19) Uani 1 1 d . . .
C43 C 0.8841(7) 0.3218(3) 0.3860(7) 0.056(2) Uani 1 1 d . . .
C44 C 0.9720(9) 0.3471(3) 0.3643(8) 0.076(3) Uani 1 1 d . . .
H44 H 0.9499 0.3707 0.3125 0.091 Uiso 1 1 calc R . .
C45 C 1.0941(9) 0.3370(4) 0.4206(10) 0.086(3) Uani 1 1 d . . .
H45 H 1.1556 0.3539 0.4071 0.103 Uiso 1 1 calc R . .
C46 C 1.1239(8) 0.3038(4) 0.4928(9) 0.076(3) Uani 1 1 d . . .
C47 C 1.2552(8) 0.2922(5) 0.5596(10) 0.117(5) Uani 1 1 d . . .
H47A H 1.2659 0.2923 0.6367 0.176 Uiso 1 1 calc R . .
H47B H 1.3091 0.3146 0.5459 0.176 Uiso 1 1 calc R . .
H47C H 1.2747 0.2624 0.5389 0.176 Uiso 1 1 calc R . .
C48 C 1.0325(7) 0.2800(3) 0.5071(7) 0.062(2) Uani 1 1 d . . .
H48 H 1.0542 0.2559 0.5573 0.075 Uiso 1 1 calc R . .
C49 C 0.0605(7) 0.0759(3) 0.5323(7) 0.066(2) Uani 1 1 d . . .
H49 H 0.0409 0.1010 0.4848 0.079 Uiso 1 1 calc R . .
C50 C -0.0344(8) 0.0494(4) 0.5448(10) 0.083(3) Uani 1 1 d . . .
C51 C -0.1631(8) 0.0605(5) 0.4846(11) 0.118(5) Uani 1 1 d . . .
H51A H -0.2001 0.0365 0.4328 0.176 Uiso 1 1 calc R . .
H51B H -0.1678 0.0889 0.4456 0.176 Uiso 1 1 calc R . .
H51C H -0.2061 0.0635 0.5357 0.176 Uiso 1 1 calc R . .
C52 C 0.0028(12) 0.0141(4) 0.6168(12) 0.105(4) Uani 1 1 d . . .
H52 H -0.0572 -0.0034 0.6309 0.126 Uiso 1 1 calc R . .
C53 C 0.1174(10) 0.0034(3) 0.6672(9) 0.083(3) Uani 1 1 d . . .
H53 H 0.1376 -0.0228 0.7110 0.099 Uiso 1 1 calc R . .
C54 C 0.2083(7) 0.0305(3) 0.6561(6) 0.055(2) Uani 1 1 d . . .
C55 C 0.3400(8) 0.0228(3) 0.7113(7) 0.059(2) Uani 1 1 d . . .
C56 C 0.3903(10) -0.0120(3) 0.7875(8) 0.075(3) Uani 1 1 d . . .
H56 H 0.3393 -0.0324 0.8067 0.089 Uiso 1 1 calc R . .
C57 C 0.5133(10) -0.0158(4) 0.8327(8) 0.086(3) Uani 1 1 d . . .
H57 H 0.5469 -0.0390 0.8839 0.103 Uiso 1 1 calc R . .
C58 C 0.5887(10) 0.0128(4) 0.8066(9) 0.098(4) Uani 1 1 d . . .
C59 C 0.7263(10) 0.0083(4) 0.8551(11) 0.132(5) Uani 1 1 d . . .
H59A H 0.7560 0.0232 0.9258 0.198 Uiso 1 1 calc R . .
H59B H 0.7626 0.0224 0.8066 0.198 Uiso 1 1 calc R . .
H59C H 0.7484 -0.0236 0.8639 0.198 Uiso 1 1 calc R . .
C60 C 0.5337(8) 0.0473(3) 0.7362(7) 0.075(3) Uani 1 1 d . . .
H60 H 0.5842 0.0689 0.7201 0.090 Uiso 1 1 calc R . .
N1 N 0.3821(5) 0.1267(2) 0.1200(5) 0.0543(16) Uani 1 1 d . . .
N2 N 0.1486(6) 0.1248(2) -0.1933(6) 0.0632(18) Uani 1 1 d . . .
N5 N 0.5516(5) 0.2388(2) 0.9639(4) 0.0459(14) Uani 1 1 d . . .
N6 N 1.1107(5) 0.2684(2) 1.1964(4) 0.0464(14) Uani 1 1 d . . .
N7 N 0.6783(5) 0.3024(2) 0.3617(5) 0.0569(17) Uani 1 1 d . . .
N8 N 0.9133(5) 0.2878(2) 0.4560(5) 0.0507(15) Uani 1 1 d . . .
N9 N 0.1757(5) 0.0662(2) 0.5858(5) 0.0501(15) Uani 1 1 d . A .
N10 N 0.4123(6) 0.0522(2) 0.6888(5) 0.0527(15) Uani 1 1 d . A .
O1 O 0.7445(4) 0.20172(18) 0.3259(4) 0.0536(13) Uani 1 1 d . . .
O2 O 0.5932(4) 0.20519(15) 0.3866(3) 0.0396(10) Uani 1 1 d . A .
O3 O -0.1172(4) 0.1970(2) -0.4248(4) 0.0641(15) Uani 1 1 d . . .
O4 O -0.2625(4) 0.16199(17) -0.3840(4) 0.0474(13) Uani 1 1 d . . .
O9 O 0.5024(4) 0.14727(14) 0.6552(3) 0.0381(10) Uani 1 1 d . A .
O10 O 0.3538(4) 0.15316(17) 0.7192(4) 0.0521(13) Uani 1 1 d . A .
O11 O 1.3622(4) 0.19193(17) 1.4292(4) 0.0503(13) Uani 1 1 d . . .
O12 O 1.2157(4) 0.15777(18) 1.4736(4) 0.0524(13) Uani 1 1 d . . .
S1 S 0.37246(18) 0.06736(7) -0.03976(16) 0.0664(6) Uani 1 1 d . . .
S2 S 0.2052(2) 0.05655(7) -0.03597(16) 0.0663(6) Uani 1 1 d . . .
S5 S 0.72988(16) 0.28589(7) 1.08099(14) 0.0528(5) Uani 1 1 d . . .
S6 S 0.89848(17) 0.29760(7) 1.08102(14) 0.0547(5) Uani 1 1 d . . .
Mn1 Mn 0.76883(8) 0.24479(3) 0.47172(8) 0.0419(3) Uani 1 1 d . . .
Mn2 Mn 0.54901(8) 0.17573(4) 0.52152(8) 0.0312(2) Uani 1 1 d . . .
Mn3 Mn 0.32528(8) 0.10854(3) 0.57455(7) 0.0382(2) Uani 1 1 d . . .
O5A O 0.5321(15) 0.1107(7) 0.438(2) 0.036(3) Uani 0.659(13) 1 d PDU A 1
O6A O 0.3733(9) 0.0750(3) 0.4589(7) 0.0421(10) Uani 0.659(13) 1 d PDU A 1
C13A C 0.4496(16) 0.0815(7) 0.411(2) 0.038(4) Uani 0.659(13) 1 d PDU A 1
C14A C 0.4474(12) 0.0464(6) 0.3308(14) 0.0421(10) Uani 0.659(13) 1 d PDU A 1
C15A C 0.5338(18) 0.0441(8) 0.283(2) 0.053(5) Uani 0.659(13) 1 d PDU A 1
H15A H 0.5972 0.0656 0.3041 0.063 Uiso 0.659(13) 1 calc PR A 1
N3A N 0.5336(11) 0.0137(5) 0.2105(12) 0.048(3) Uani 0.659(13) 1 d PDU A 1
C16A C 0.4457(14) -0.0165(5) 0.1831(13) 0.043(3) Uani 0.659(13) 1 d PDU A 1
C17A C 0.3528(13) -0.0163(6) 0.2231(17) 0.045(3) Uani 0.659(13) 1 d PDU A 1
H17A H 0.2903 -0.0381 0.2001 0.054 Uiso 0.659(13) 1 calc PR A 1
C18A C 0.3524(18) 0.0159(9) 0.297(2) 0.051(5) Uani 0.659(13) 1 d PDU A 1
H18A H 0.2880 0.0175 0.3239 0.061 Uiso 0.659(13) 1 calc PR A 1
S3A S 0.4625(6) -0.05344(12) 0.0839(4) 0.0546(14) Uani 0.659(13) 1 d PDU A 1
S4A S 0.3078(5) -0.08965(12) 0.0353(2) 0.0535(13) Uani 0.659(13) 1 d PDU A 1
C19A C 0.3346(13) -0.1327(5) 0.1362(11) 0.038(3) Uani 0.659(13) 1 d PDU A 1
N4A N 0.2395(10) -0.1398(6) 0.1646(14) 0.056(3) Uani 0.659(13) 1 d PDU A 1
C20A C 0.2479(13) -0.1719(7) 0.2396(17) 0.055(4) Uani 0.659(13) 1 d PDU A 1
H20A H 0.1792 -0.1778 0.2592 0.066 Uiso 0.659(13) 1 calc PR A 1
C21A C 0.349(2) -0.1958(11) 0.288(3) 0.042(5) Uani 0.659(13) 1 d PDU A 1
C22A C 0.4467(19) -0.1888(8) 0.254(2) 0.051(5) Uani 0.659(13) 1 d PDU A 1
H22A H 0.5188 -0.2056 0.2860 0.061 Uiso 0.659(13) 1 calc PR A 1
C23A C 0.4399(13) -0.1575(5) 0.1749(14) 0.046(3) Uani 0.659(13) 1 d PDU A 1
H23A H 0.5044 -0.1532 0.1484 0.055 Uiso 0.659(13) 1 calc PR A 1
C24A C 0.3552(16) -0.2325(6) 0.3696(16) 0.0421(10) Uani 0.659(13) 1 d PDU A 1
O7A O 0.4374(17) -0.2614(6) 0.3918(15) 0.036(4) Uani 0.659(13) 1 d PDU . 1
O8A O 0.2723(16) -0.2281(10) 0.4113(17) 0.062(4) Uani 0.659(13) 1 d PDU . 1
O5B O 0.542(4) 0.1097(16) 0.459(5) 0.052(10) Uani 0.341(13) 1 d PDU A 2
O6B O 0.3570(18) 0.0852(6) 0.4355(15) 0.0421(10) Uani 0.341(13) 1 d PDU A 2
C13B C 0.460(3) 0.0802(16) 0.423(4) 0.039(6) Uani 0.341(13) 1 d PDU A 2
C14B C 0.468(2) 0.0485(11) 0.339(3) 0.0421(10) Uani 0.341(13) 1 d PDU A 2
C15B C 0.564(3) 0.0480(11) 0.301(3) 0.035(5) Uani 0.341(13) 1 d PDU A 2
H15B H 0.6214 0.0718 0.3241 0.042 Uiso 0.341(13) 1 calc PR A 2
N3B N 0.584(2) 0.0170(8) 0.236(2) 0.049(6) Uani 0.341(13) 1 d PDU A 2
C16B C 0.502(3) -0.0152(9) 0.201(3) 0.049(6) Uani 0.341(13) 1 d PDU A 2
C17B C 0.398(3) -0.0152(11) 0.225(3) 0.053(6) Uani 0.341(13) 1 d PDU A 2
H17B H 0.3350 -0.0358 0.1898 0.063 Uiso 0.341(13) 1 calc PR A 2
C18B C 0.385(3) 0.0143(11) 0.299(3) 0.042(6) Uani 0.341(13) 1 d PDU A 2
H18B H 0.3188 0.0114 0.3243 0.051 Uiso 0.341(13) 1 calc PR A 2
S3B S 0.550(2) -0.0552(3) 0.1253(9) 0.085(5) Uani 0.341(13) 1 d PDU A 2
S4B S 0.399(2) -0.0903(3) 0.0475(7) 0.098(6) Uani 0.341(13) 1 d PDU A 2
C19B C 0.396(3) -0.1328(9) 0.145(3) 0.069(9) Uani 0.341(13) 1 d PDU A 2
N4B N 0.293(3) -0.1342(11) 0.160(3) 0.072(9) Uani 0.341(13) 1 d PDU A 2
C20B C 0.282(3) -0.1650(12) 0.233(3) 0.056(8) Uani 0.341(13) 1 d PDU A 2
H20B H 0.2120 -0.1645 0.2530 0.068 Uiso 0.341(13) 1 calc PR A 2
C21B C 0.368(4) -0.1960(19) 0.278(5) 0.031(6) Uani 0.341(13) 1 d PDU A 2
C22B C 0.472(3) -0.1948(13) 0.252(3) 0.039(5) Uani 0.341(13) 1 d PDU A 2
H22B H 0.5294 -0.2185 0.2761 0.046 Uiso 0.341(13) 1 calc PR A 2
C23B C 0.495(3) -0.1601(10) 0.192(3) 0.056(6) Uani 0.341(13) 1 d PDU A 2
H23B H 0.5715 -0.1556 0.1837 0.067 Uiso 0.341(13) 1 calc PR A 2
C24B C 0.360(3) -0.2266(11) 0.366(3) 0.0421(10) Uani 0.341(13) 1 d PDU A 2
O7B O 0.442(3) -0.2538(10) 0.415(3) 0.022(5) Uani 0.341(13) 1 d PDU . 2
O8B O 0.258(3) -0.2227(18) 0.382(3) 0.053(6) Uani 0.341(13) 1 d PDU . 2
O14 O 0.2536(11) 0.3320(4) -0.1617(12) 0.190(5) Uani 1 1 d DU . .
C61 C 0.2799(13) 0.2988(4) -0.1012(13) 0.138(5) Uani 1 1 d DU . .
H61 H 0.3639 0.2936 -0.0654 0.165 Uiso 1 1 calc R . .
N11 N 0.2087(10) 0.2703(3) -0.0803(9) 0.121(3) Uani 1 1 d DU . .
C62 C 0.0829(13) 0.2724(6) -0.1378(13) 0.175(7) Uani 1 1 d DU . .
H62A H 0.0502 0.3001 -0.1184 0.262 Uiso 1 1 calc R . .
H62B H 0.0434 0.2464 -0.1190 0.262 Uiso 1 1 calc R . .
H62C H 0.0679 0.2723 -0.2157 0.262 Uiso 1 1 calc R . .
C63 C 0.2504(14) 0.2360(4) -0.0001(10) 0.129(5) Uani 1 1 d DU . .
H63A H 0.3386 0.2376 0.0329 0.194 Uiso 1 1 calc R . .
H63B H 0.2269 0.2065 -0.0340 0.194 Uiso 1 1 calc R . .
H63C H 0.2142 0.2404 0.0557 0.194 Uiso 1 1 calc R . .
O16 O 0.9799(16) 0.4274(3) 0.2037(8) 0.199(7) Uani 1 1 d DU . .
C67 C 0.9802(18) 0.4484(6) 0.1210(12) 0.173(6) Uani 1 1 d DU . .
H67 H 0.9506 0.4783 0.1157 0.208 Uiso 1 1 calc R . .
N13 N 1.0130(10) 0.4364(4) 0.0441(9) 0.126(3) Uani 1 1 d DU . .
C68 C 1.0539(14) 0.3948(5) 0.0239(17) 0.179(7) Uani 1 1 d DU . .
H68A H 1.0731 0.3963 -0.0426 0.269 Uiso 1 1 calc R . .
H68B H 0.9909 0.3722 0.0154 0.269 Uiso 1 1 calc R . .
H68C H 1.1267 0.3864 0.0847 0.269 Uiso 1 1 calc R . .
C69 C 0.9923(15) 0.4679(7) -0.0472(13) 0.182(8) Uani 1 1 d DU . .
H69A H 1.0218 0.4545 -0.1012 0.273 Uiso 1 1 calc R . .
H69B H 1.0357 0.4960 -0.0206 0.273 Uiso 1 1 calc R . .
H69C H 0.9056 0.4741 -0.0804 0.273 Uiso 1 1 calc R . .
O17 O 1.1095(11) 0.9757(5) 0.3153(12) 0.212(6) Uani 1 1 d DU . .
C73 C 1.0115(13) 0.9711(5) 0.3273(14) 0.147(5) Uani 1 1 d DU . .
H73 H 0.9652 0.9973 0.3263 0.176 Uiso 1 1 calc R . .
N15 N 0.9672(10) 0.9325(3) 0.3413(10) 0.120(3) Uani 1 1 d DU . .
C74 C 1.0251(17) 0.8916(5) 0.3378(16) 0.169(7) Uani 1 1 d DU . .
H74A H 1.1127 0.8964 0.3627 0.254 Uiso 1 1 calc R . .
H74B H 0.9970 0.8803 0.2633 0.254 Uiso 1 1 calc R . .
H74C H 1.0060 0.8697 0.3848 0.254 Uiso 1 1 calc R . .
C75 C 0.8448(13) 0.9283(6) 0.3478(16) 0.173(7) Uani 1 1 d DU . .
H75A H 0.8010 0.9567 0.3254 0.259 Uiso 1 1 calc R . .
H75B H 0.8518 0.9215 0.4225 0.259 Uiso 1 1 calc R . .
H75C H 0.8006 0.9041 0.2998 0.259 Uiso 1 1 calc R . .
O19 O 0.690(2) -0.0487(11) 0.535(2) 0.408(15) Uiso 1 1 d D . .
C70 C 0.591(2) -0.0385(8) 0.548(2) 0.232(10) Uiso 1 1 d D . .
H70 H 0.5781 -0.0112 0.5800 0.279 Uiso 1 1 calc R . .
N14 N 0.5086(14) -0.0694(5) 0.5122(11) 0.148(4) Uiso 1 1 d D . .
C71 C 0.535(3) -0.1087(8) 0.464(3) 0.332(18) Uiso 1 1 d D . .
H71A H 0.4656 -0.1290 0.4430 0.499 Uiso 1 1 calc R . .
H71B H 0.6054 -0.1240 0.5157 0.499 Uiso 1 1 calc R . .
H71C H 0.5540 -0.1004 0.3994 0.499 Uiso 1 1 calc R . .
C72 C 0.3793(17) -0.0651(9) 0.486(2) 0.263(12) Uiso 1 1 d D . .
H72A H 0.3401 -0.0940 0.4600 0.395 Uiso 1 1 calc R . .
H72B H 0.3474 -0.0422 0.4302 0.395 Uiso 1 1 calc R . .
H72C H 0.3628 -0.0562 0.5515 0.395 Uiso 1 1 calc R . .
O15 O 0.869(2) 0.0780(8) 0.155(3) 0.452(17) Uani 1 1 d DU . .
C64 C 0.9136(12) 0.1002(7) 0.0960(16) 0.228(8) Uani 1 1 d DU . .
H64 H 0.8674 0.1063 0.0224 0.273 Uiso 1 1 calc R . .
N12 N 1.0189(9) 0.1134(4) 0.1368(11) 0.141(4) Uani 1 1 d DU . .
C65 C 1.1190(16) 0.0941(6) 0.2095(12) 0.207(8) Uani 1 1 d DU . .
H65A H 1.1288 0.1045 0.2826 0.311 Uiso 1 1 calc R . .
H65B H 1.1903 0.1025 0.1921 0.311 Uiso 1 1 calc R . .
H65C H 1.1098 0.0614 0.2060 0.311 Uiso 1 1 calc R . .
C66 C 1.049(2) 0.1529(5) 0.0755(15) 0.211(8) Uani 1 1 d DU . .
H66A H 1.0956 0.1417 0.0317 0.316 Uiso 1 1 calc R . .
H66B H 1.0977 0.1751 0.1275 0.316 Uiso 1 1 calc R . .
H66C H 0.9745 0.1669 0.0282 0.316 Uiso 1 1 calc R . .
O13 O 0.7366(10) 0.0065(4) 0.1331(11) 0.171(5) Uani 1 1 d . B 1
O18 O 0.7163(11) -0.0826(4) 0.0371(9) 0.173(4) Uani 1 1 d . C 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'
S S 0.1246 0.1234 '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
O1 C1 O2 121.9(6) . .
O1 C1 C2 119.0(6) . .
O2 C1 C2 119.1(5) . .
O1 C1 Mn1 59.5(3) . .
O2 C1 Mn1 62.4(3) . .
C2 C1 Mn1 176.5(5) . .
C3 C2 C6 117.8(6) . .
C3 C2 C1 123.0(6) . .
C6 C2 C1 119.1(5) . .
N1 C3 C2 122.0(7) . .
N1 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
N1 C4 C5 125.0(7) . .
N1 C4 S1 121.5(5) . .
C5 C4 S1 113.1(6) . .
C6 C5 C4 117.3(7) . .
C6 C5 H5 121.4 . .
C4 C5 H5 121.4 . .
C5 C6 C2 120.8(6) . .
C5 C6 H6 119.6 . .
C2 C6 H6 119.6 . .
C11 C7 N2 123.1(6) . .
C11 C7 S2 113.4(5) . .
N2 C7 S2 123.4(5) . .
N2 C8 C9 120.0(6) . .
N2 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 116.2(6) . .
C10 C9 C12 122.9(6) . .
C8 C9 C12 120.9(6) . .
C11 C10 C9 125.6(6) . .
C11 C10 H10 117.2 . .
C9 C10 H10 117.2 . .
C7 C11 C10 117.7(6) . .
C7 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
O3 C12 O4 125.2(6) . .
O3 C12 C9 116.4(5) . .
O4 C12 C9 118.3(6) . .
O10 C25 O9 120.2(6) . .
O10 C25 C26 119.3(6) . .
O9 C25 C26 120.5(6) . .
O10 C25 Mn3 59.1(3) . .
O9 C25 Mn3 61.2(3) . .
C26 C25 Mn3 175.5(5) . .
C27 C26 C30 117.7(6) . .
C27 C26 C25 120.6(6) . .
C30 C26 C25 121.6(6) . .
N5 C27 C26 124.8(6) . .
N5 C27 H27 117.6 . .
C26 C27 H27 117.6 . .
N5 C28 C29 124.3(6) . .
N5 C28 S5 109.9(5) . .
C29 C28 S5 125.7(5) . .
C30 C29 C28 117.3(6) . .
C30 C29 H29 121.4 . .
C28 C29 H29 121.4 . .
C29 C30 C26 119.4(6) . .
C29 C30 H30 120.3 . .
C26 C30 H30 120.3 . .
C35 C31 N6 125.1(6) . .
C35 C31 S6 125.5(5) . .
N6 C31 S6 109.3(5) . .
N6 C32 C33 124.8(5) . .
N6 C32 H32 117.6 . .
C33 C32 H32 117.6 . .
C32 C33 C34 117.5(6) . .
C32 C33 C36 121.2(5) . .
C34 C33 C36 121.3(6) . .
C35 C34 C33 120.0(6) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C31 C35 C34 118.5(6) . .
C31 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
O12 C36 O11 128.7(6) . .
O12 C36 C33 116.0(5) . .
O11 C36 C33 115.3(6) . .
N7 C37 C38 124.7(9) . .
N7 C37 H37 117.7 . .
C38 C37 H37 117.7 . .
C37 C38 C40 115.1(9) . .
C37 C38 C39 121.0(10) . .
C40 C38 C39 123.9(10) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C38 120.4(10) . .
C41 C40 H40 119.8 . .
C38 C40 H40 119.8 . .
C40 C41 C42 120.4(9) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
N7 C42 C41 118.5(8) . .
N7 C42 C43 118.7(7) . .
C41 C42 C43 122.8(8) . .
N8 C43 C44 121.5(8) . .
N8 C43 C42 113.8(6) . .
C44 C43 C42 124.6(8) . .
C43 C44 C45 118.5(9) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C46 C45 C44 120.2(9) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C48 117.5(9) . .
C45 C46 C47 122.7(10) . .
C48 C46 C47 119.8(11) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N8 C48 C46 125.5(9) . .
N8 C48 H48 117.2 . .
C46 C48 H48 117.2 . .
N9 C49 C50 121.3(10) . .
N9 C49 H49 119.3 . .
C50 C49 H49 119.3 . .
C52 C50 C49 115.2(9) . .
C52 C50 C51 123.9(11) . .
C49 C50 C51 120.9(12) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C50 123.6(10) . .
C53 C52 H52 118.2 . .
C50 C52 H52 118.2 . .
C52 C53 C54 120.0(11) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
N9 C54 C53 118.4(9) . .
N9 C54 C55 116.7(6) . .
C53 C54 C55 124.9(9) . .
N10 C55 C56 119.8(8) . .
N10 C55 C54 115.6(7) . .
C56 C55 C54 124.5(8) . .
C57 C56 C55 119.1(9) . .
C57 C56 H56 120.5 . .
C55 C56 H56 120.5 . .
C58 C57 C56 121.9(9) . .
C58 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C57 C58 C60 116.0(10) . .
C57 C58 C59 122.3(9) . .
C60 C58 C59 121.7(10) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N10 C60 C58 124.2(9) . .
N10 C60 H60 117.9 . .
C58 C60 H60 117.9 . .
C4 N1 C3 117.1(6) . .
C8 N2 C7 117.3(6) . .
C28 N5 C27 116.2(6) . .
C32 N6 C31 114.1(5) . .
C37 N7 C42 120.9(8) . .
C37 N7 Mn1 124.0(6) . .
C42 N7 Mn1 114.7(5) . .
C43 N8 C48 116.6(7) . .
C43 N8 Mn1 119.1(5) . .
C48 N8 Mn1 124.1(6) . .
C49 N9 C54 121.3(7) . .
C49 N9 Mn3 122.3(6) . .
C54 N9 Mn3 116.3(5) . .
C55 N10 C60 118.9(7) . .
C55 N10 Mn3 117.6(5) . .
C60 N10 Mn3 123.4(5) . .
C1 O1 Mn1 92.2(4) . .
C1 O2 Mn2 136.5(4) . .
C1 O2 Mn1 88.1(3) . .
Mn2 O2 Mn1 103.69(17) . .
C12 O3 Mn1 123.0(4) . 1_454
C12 O4 Mn2 146.7(5) . 1_454
C25 O9 Mn2 136.3(4) . .
C25 O9 Mn3 89.8(4) . .
Mn2 O9 Mn3 105.41(17) . .
C25 O10 Mn3 92.0(4) . .
C36 O11 Mn2 143.5(5) . 1_656
C36 O12 Mn3 122.6(4) . 1_656
C4 S1 S2 106.6(3) . .
C7 S2 S1 105.9(3) . .
C28 S5 S6 105.8(2) . .
C31 S6 S5 104.2(2) . .
O8A Mn1 O3 92.7(10) 2_656 1_656
O8A Mn1 N8 104.4(6) 2_656 .
O3 Mn1 N8 96.5(2) 1_656 .
O8A Mn1 O1 157.4(5) 2_656 .
O3 Mn1 O1 91.8(2) 1_656 .
N8 Mn1 O1 97.07(19) . .
O8A Mn1 N7 90.1(10) 2_656 .
O3 Mn1 N7 169.4(2) 1_656 .
N8 Mn1 N7 72.9(2) . .
O1 Mn1 N7 89.6(2) . .
O8A Mn1 O8B 6.0(13) 2_656 2_656
O3 Mn1 O8B 89.0(15) 1_656 2_656
N8 Mn1 O8B 100.1(9) . 2_656
O1 Mn1 O8B 162.6(8) . 2_656
N7 Mn1 O8B 92.8(16) . 2_656
O8A Mn1 O2 99.6(5) 2_656 .
O3 Mn1 O2 103.51(19) 1_656 .
N8 Mn1 O2 147.80(19) . .
O1 Mn1 O2 57.81(15) . .
N7 Mn1 O2 86.10(19) . .
O8B Mn1 O2 105.2(7) 2_656 .
O8A Mn1 C1 129.1(5) 2_656 .
O3 Mn1 C1 99.2(2) 1_656 .
N8 Mn1 C1 122.8(2) . .
O1 Mn1 C1 28.35(17) . .
N7 Mn1 C1 87.0(2) . .
O8B Mn1 C1 134.6(8) 2_656 .
O2 Mn1 C1 29.47(16) . .
O5B Mn2 O7A 171.8(18) . 2_656
O5B Mn2 O11 95.3(14) . 1_454
O7A Mn2 O11 88.7(6) 2_656 1_454
O5B Mn2 O4 86.7(14) . 1_656
O7A Mn2 O4 89.3(6) 2_656 1_656
O11 Mn2 O4 177.9(2) 1_454 1_656
O5B Mn2 O9 88.3(15) . .
O7A Mn2 O9 84.4(5) 2_656 .
O11 Mn2 O9 92.60(17) 1_454 .
O4 Mn2 O9 87.78(17) 1_656 .
O5B Mn2 O2 92.4(15) . .
O7A Mn2 O2 95.0(5) 2_656 .
O11 Mn2 O2 86.52(17) 1_454 .
O4 Mn2 O2 93.08(17) 1_656 .
O9 Mn2 O2 178.97(19) . .
O5B Mn2 O5A 7(3) . .
O7A Mn2 O5A 177.8(8) 2_656 .
O11 Mn2 O5A 91.0(6) 1_454 .
O4 Mn2 O5A 91.0(6) 1_656 .
O9 Mn2 O5A 93.4(7) . .
O2 Mn2 O5A 87.1(7) . .
O5B Mn2 O7B 178.7(16) . 2_656
O7A Mn2 O7B 9.3(13) 2_656 2_656
O11 Mn2 O7B 84.8(9) 1_454 2_656
O4 Mn2 O7B 93.1(9) 1_656 2_656
O9 Mn2 O7B 93.0(9) . 2_656
O2 Mn2 O7B 86.3(9) . 2_656
O5A Mn2 O7B 172.5(12) . 2_656
O6A Mn3 O12 97.9(3) . 1_454
O6A Mn3 O6B 11.7(5) . .
O12 Mn3 O6B 86.4(5) 1_454 .
O6A Mn3 N9 101.8(3) . .
O12 Mn3 N9 96.4(2) 1_454 .
O6B Mn3 N9 104.9(6) . .
O6A Mn3 N10 87.4(3) . .
O12 Mn3 N10 169.6(2) 1_454 .
O6B Mn3 N10 99.1(5) . .
N9 Mn3 N10 73.7(2) . .
O6A Mn3 O10 156.1(3) . .
O12 Mn3 O10 90.1(2) 1_454 .
O6B Mn3 O10 155.5(6) . .
N9 Mn3 O10 99.57(19) . .
N10 Mn3 O10 88.6(2) . .
O6A Mn3 O9 98.3(3) . .
O12 Mn3 O9 101.71(17) 1_454 .
O6B Mn3 O9 99.1(6) . .
N9 Mn3 O9 150.7(2) . .
N10 Mn3 O9 86.31(19) . .
O10 Mn3 O9 57.93(15) . .
O6A Mn3 C25 127.2(3) . .
O12 Mn3 C25 97.8(2) 1_454 .
O6B Mn3 C25 127.9(6) . .
N9 Mn3 C25 125.9(2) . .
N10 Mn3 C25 85.9(2) . .
O10 Mn3 C25 28.95(18) . .
O9 Mn3 C25 29.02(17) . .
C13A O5A Mn2 131.9(10) . .
C13A O6A Mn3 135.3(8) . .
O5A C13A O6A 125.5(13) . .
O5A C13A C14A 120.0(11) . .
O6A C13A C14A 113.8(10) . .
C15A C14A C18A 117.6(10) . .
C15A C14A C13A 122.1(10) . .
C18A C14A C13A 120.2(9) . .
N3A C15A C14A 123.6(12) . .
N3A C15A H15A 118.2 . .
C14A C15A H15A 118.2 . .
C15A N3A C16A 117.7(11) . .
N3A C16A C17A 123.3(10) . .
N3A C16A S3A 110.0(11) . .
C17A C16A S3A 126.6(9) . .
C18A C17A C16A 118.5(11) . .
C18A C17A H17A 120.8 . .
C16A C17A H17A 120.8 . .
C17A C18A C14A 119.1(11) . .
C17A C18A H18A 120.4 . .
C14A C18A H18A 120.4 . .
C16A S3A S4A 104.0(5) . .
C19A S4A S3A 103.9(5) . .
N4A C19A C23A 123.8(11) . .
N4A C19A S4A 112.2(10) . .
C23A C19A S4A 123.9(10) . .
C19A N4A C20A 117.9(11) . .
C21A C20A N4A 123.1(12) . .
C21A C20A H20A 118.5 . .
N4A C20A H20A 118.5 . .
C20A C21A C22A 118.1(11) . .
C20A C21A C24A 122.2(11) . .
C22A C21A C24A 119.5(10) . .
C23A C22A C21A 120.4(12) . .
C23A C22A H22A 119.8 . .
C21A C22A H22A 119.8 . .
C19A C23A C22A 116.5(12) . .
C19A C23A H23A 121.8 . .
C22A C23A H23A 121.8 . .
O7A C24A O8A 127.8(12) . .
O7A C24A C21A 120.2(12) . .
O8A C24A C21A 112.0(11) . .
C24A O7A Mn2 128.6(14) . 2_646
C24A O8A Mn1 137.2(11) . 2_646
C13B O5B Mn2 135(3) . .
C13B O6B Mn3 128(2) . .
O5B C13B O6B 120(2) . .
O5B C13B C14B 118.6(19) . .
O6B C13B C14B 118.7(19) . .
C18B C14B C15B 115.2(15) . .
C18B C14B C13B 121.5(15) . .
C15B C14B C13B 123.1(15) . .
N3B C15B C14B 125.4(18) . .
N3B C15B H15B 117.3 . .
C14B C15B H15B 117.3 . .
C16B N3B C15B 117.4(18) . .
N3B C16B C17B 121.5(16) . .
N3B C16B S3B 110.0(16) . .
C17B C16B S3B 128.4(17) . .
C16B C17B C18B 120(2) . .
C16B C17B H17B 120.0 . .
C18B C17B H17B 120.0 . .
C17B C18B C14B 119.7(18) . .
C17B C18B H18B 120.1 . .
C14B C18B H18B 120.1 . .
C16B S3B S4B 103.5(10) . .
C19B S4B S3B 103.6(13) . .
N4B C19B C23B 126.9(17) . .
N4B C19B S4B 113(2) . .
C23B C19B S4B 120.4(18) . .
C19B N4B C20B 117.1(19) . .
C21B C20B N4B 121.7(19) . .
C21B C20B H20B 119.2 . .
N4B C20B H20B 119.2 . .
C20B C21B C22B 118.4(16) . .
C20B C21B C24B 120.4(18) . .
C22B C21B C24B 120.5(16) . .
C23B C22B C21B 122(2) . .
C23B C22B H22B 119.0 . .
C21B C22B H22B 119.0 . .
C19B C23B C22B 112.9(19) . .
C19B C23B H23B 123.6 . .
C22B C23B H23B 123.6 . .
O7B C24B O8B 125.1(19) . .
O7B C24B C21B 122.4(18) . .
O8B C24B C21B 112.4(16) . .
C24B O7B Mn2 136(3) . 2_646
C24B O8B Mn1 120.4(18) . 2_646
O14 C61 N11 128.8(14) . .
O14 C61 H61 115.6 . .
N11 C61 H61 115.6 . .
C61 N11 C62 119.8(12) . .
C61 N11 C63 123.1(12) . .
C62 N11 C63 117.1(12) . .
N11 C62 H62A 109.5 . .
N11 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N11 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N11 C63 H63A 109.5 . .
N11 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N11 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O16 C67 N13 130.9(16) . .
O16 C67 H67 114.6 . .
N13 C67 H67 114.6 . .
C67 N13 C68 129.3(14) . .
C67 N13 C69 117.8(13) . .
C68 N13 C69 112.3(12) . .
N13 C68 H68A 109.5 . .
N13 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N13 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N13 C69 H69A 109.5 . .
N13 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N13 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O17 C73 N15 124.0(15) . .
O17 C73 H73 118.0 . .
N15 C73 H73 118.0 . .
C73 N15 C74 122.4(12) . .
C73 N15 C75 121.9(11) . .
C74 N15 C75 115.2(11) . .
N15 C74 H74A 109.5 . .
N15 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N15 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N15 C75 H75A 109.5 . .
N15 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N15 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O19 C70 N14 113(2) . .
O19 C70 H70 123.7 . .
N14 C70 H70 123.7 . .
C70 N14 C71 119.4(16) . .
C70 N14 C72 127.8(17) . .
C71 N14 C72 110.5(16) . .
N14 C71 H71A 109.5 . .
N14 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N14 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N14 C72 H72A 109.5 . .
N14 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N14 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N12 C64 O15 118.0(19) . .
N12 C64 H64 121.0 . .
O15 C64 H64 121.0 . .
C64 N12 C65 131.7(16) . .
C64 N12 C66 113.6(15) . .
C65 N12 C66 112.8(13) . .
N12 C65 H65A 109.5 . .
N12 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N12 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N12 C66 H66A 109.5 . .
N12 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N12 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.236(7) .
C1 O2 1.281(7) .
C1 C2 1.499(9) .
C1 Mn1 2.602(7) .
C2 C3 1.371(9) .
C2 C6 1.403(9) .
C3 N1 1.360(9) .
C3 H3 0.9500 .
C4 N1 1.327(9) .
C4 C5 1.366(10) .
C4 S1 1.780(7) .
C5 C6 1.349(10) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C11 1.303(9) .
C7 N2 1.412(10) .
C7 S2 1.776(7) .
C8 N2 1.376(9) .
C8 C9 1.390(8) .
C8 H8 0.9500 .
C9 C10 1.375(10) .
C9 C12 1.485(9) .
C10 C11 1.313(9) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 O3 1.254(8) .
C12 O4 1.257(7) .
C25 O10 1.269(8) .
C25 O9 1.272(8) .
C25 C26 1.483(10) .
C25 Mn3 2.621(7) .
C26 C27 1.356(9) .
C26 C30 1.388(9) .
C27 N5 1.331(9) .
C27 H27 0.9500 .
C28 N5 1.315(8) .
C28 C29 1.394(9) .
C28 S5 1.783(7) .
C29 C30 1.366(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C35 1.358(9) .
C31 N6 1.365(8) .
C31 S6 1.791(7) .
C32 N6 1.351(9) .
C32 C33 1.382(9) .
C32 H32 0.9500 .
C33 C34 1.382(8) .
C33 C36 1.517(9) .
C34 C35 1.362(9) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 O12 1.223(8) .
C36 O11 1.276(8) .
C37 N7 1.315(10) .
C37 C38 1.388(13) .
C37 H37 0.9500 .
C38 C40 1.401(15) .
C38 C39 1.561(14) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.353(14) .
C40 H40 0.9500 .
C41 C42 1.424(12) .
C41 H41 0.9500 .
C42 N7 1.319(10) .
C42 C43 1.477(11) .
C43 N8 1.330(10) .
C43 C44 1.391(11) .
C44 C45 1.404(14) .
C44 H44 0.9500 .
C45 C46 1.330(15) .
C45 H45 0.9500 .
C46 C48 1.358(11) .
C46 C47 1.531(14) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 N8 1.351(10) .
C48 H48 0.9500 .
C49 N9 1.327(10) .
C49 C50 1.426(13) .
C49 H49 0.9500 .
C50 C52 1.379(17) .
C50 C51 1.485(14) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.321(16) .
C52 H52 0.9500 .
C53 C54 1.390(11) .
C53 H53 0.9500 .
C54 N9 1.373(10) .
C54 C55 1.487(12) .
C55 N10 1.327(10) .
C55 C56 1.420(12) .
C56 C57 1.368(14) .
C56 H56 0.9500 .
C57 C58 1.359(15) .
C57 H57 0.9500 .
C58 C60 1.384(13) .
C58 C59 1.530(15) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 N10 1.357(11) .
C60 H60 0.9500 .
N7 Mn1 2.258(6) .
N8 Mn1 2.200(6) .
N9 Mn3 2.216(6) .
N10 Mn3 2.248(6) .
O1 Mn1 2.243(5) .
O2 Mn2 2.203(4) .
O2 Mn1 2.307(4) .
O3 Mn1 2.100(5) 1_454
O4 Mn2 2.175(4) 1_454
O9 Mn2 2.192(4) .
O9 Mn3 2.297(4) .
O10 Mn3 2.250(5) .
O11 Mn2 2.168(4) 1_656
O12 Mn3 2.095(5) 1_656
S1 S2 2.019(3) .
S5 S6 2.021(3) .
Mn1 O8A 1.947(14) 2_656
Mn1 O3 2.100(5) 1_656
Mn1 O8B 2.28(2) 2_656
Mn2 O5B 2.12(4) .
Mn2 O7A 2.168(18) 2_656
Mn2 O11 2.168(4) 1_454
Mn2 O4 2.175(4) 1_656
Mn2 O5A 2.204(13) .
Mn2 O7B 2.25(3) 2_656
Mn3 O6A 2.062(9) .
Mn3 O12 2.095(5) 1_454
Mn3 O6B 2.113(18) .
O5A C13A 1.259(11) .
O6A C13A 1.279(15) .
C13A C14A 1.485(12) .
C14A C15A 1.372(13) .
C14A C18A 1.390(13) .
C15A N3A 1.321(13) .
C15A H15A 0.9500 .
N3A C16A 1.324(15) .
C16A C17A 1.372(16) .
C16A S3A 1.773(11) .
C17A C18A 1.364(14) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
S3A S4A 2.023(5) .
S4A C19A 1.794(11) .
C19A N4A 1.318(17) .
C19A C23A 1.381(17) .
N4A C20A 1.353(14) .
C20A C21A 1.340(14) .
C20A H20A 0.9500 .
C21A C22A 1.390(13) .
C21A C24A 1.519(12) .
C22A C23A 1.382(15) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
C24A O7A 1.254(11) .
C24A O8A 1.286(12) .
O7A Mn2 2.168(17) 2_646
O8A Mn1 1.947(14) 2_646
O5B C13B 1.268(16) .
O6B C13B 1.29(2) .
C13B C14B 1.486(15) .
C14B C18B 1.384(17) .
C14B C15B 1.385(17) .
C15B N3B 1.330(16) .
C15B H15B 0.9500 .
N3B C16B 1.33(2) .
C16B C17B 1.36(2) .
C16B S3B 1.774(16) .
C17B C18B 1.365(18) .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
S3B S4B 2.012(13) .
S4B C19B 1.807(16) .
C19B N4B 1.31(2) .
C19B C23B 1.38(2) .
N4B C20B 1.364(19) .
C20B C21B 1.345(18) .
C20B H20B 0.9500 .
C21B C22B 1.388(18) .
C21B C24B 1.514(16) .
C22B C23B 1.385(19) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C24B O7B 1.253(15) .
C24B O8B 1.289(16) .
O7B Mn2 2.25(3) 2_646
O8B Mn1 2.28(2) 2_646
O14 C61 1.239(12) .
C61 N11 1.290(12) .
C61 H61 0.9500 .
N11 C62 1.413(13) .
N11 C63 1.426(12) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
O16 C67 1.256(12) .
C67 N13 1.257(12) .
C67 H67 0.9500 .
N13 C68 1.389(13) .
N13 C69 1.478(13) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
O17 C73 1.230(12) .
C73 N15 1.303(12) .
C73 H73 0.9500 .
N15 C74 1.403(12) .
N15 C75 1.483(13) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
O19 C70 1.283(16) .
C70 N14 1.298(15) .
C70 H70 0.9500 .
N14 C71 1.421(15) .
N14 C72 1.450(15) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O15 C64 1.273(16) .
C64 N12 1.234(13) .
C64 H64 0.9500 .
N12 C65 1.361(13) .
N12 C66 1.538(14) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
