#------------------------------------------------------------------------------
#$Date: 2018-08-22 00:05:57 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302369.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_4302369
loop_
_publ_author_name
'Pan, Yingli'
'Jin, Qinyan'
'Chen, Jiangfang'
'Zhang, Yong'
'Jia, Dingxian'
_publ_section_title
;
 Hydrothermal Syntheses and Characterizations of Thioarsenates
 [Fe(phen)₃][As₃S₆]·dien·7H₂O and
 [Mn₂(phen)₄(As₂S₅)]·phen·2H₂O:
 A New Coordination Mode of the As₂S₅⁴⁻ Anion
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5412
_journal_page_last               5417
_journal_paper_doi               10.1021/ic9003615
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H32 As2 Mn2 N8 S5,(C12 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C60 H44 As2 Mn2 N10 O2 S5'
_chemical_formula_weight         1357.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.173(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.959(2)
_cell_length_b                   20.696(3)
_cell_length_c                   21.970(4)
_cell_measurement_reflns_used    19035
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.0
_cell_volume                     5817.0(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53274
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.6148
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         9661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0765
_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)+(0.0455P)²+26.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                7802
_reflns_number_total             9661
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338565
_cod_data_source_file            ic9003615_si_001_1.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        5817.1(16)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4302369
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.31088(9) 0.10741(6) 0.08528(5) 0.0404(3) Uani 1 1 d . . .
Mn2 Mn 0.74735(9) 0.11612(6) 0.42186(5) 0.0397(3) Uani 1 1 d . . .
As1 As 0.44417(7) 0.01192(4) 0.18958(4) 0.0440(2) Uani 1 1 d . . .
As2 As 0.61880(7) 0.01559(4) 0.32428(4) 0.0417(2) Uani 1 1 d . . .
S1 S 0.27675(17) 0.03689(12) 0.17471(10) 0.0519(6) Uani 1 1 d . . .
S2 S 0.48791(16) 0.05424(12) 0.10438(10) 0.0508(6) Uani 1 1 d . . .
S3 S 0.50499(17) 0.08478(11) 0.26599(10) 0.0487(6) Uani 1 1 d . . .
S4 S 0.77298(16) 0.06210(11) 0.32351(9) 0.0439(5) Uani 1 1 d . . .
S5 S 0.59079(17) 0.04489(12) 0.41738(10) 0.0515(6) Uani 1 1 d . . .
O1 O 0.2859(5) 0.6182(3) 0.3149(3) 0.072(2) Uani 1 1 d . . .
H1B H 0.3483 0.6072 0.3232 0.108 Uiso 1 1 d R . .
H1C H 0.2627 0.6059 0.2793 0.108 Uiso 1 1 d R . .
O2 O 0.3487(6) 0.0280(5) 0.3656(5) 0.046(3) Uani 0.50 1 d P . .
H2B H 0.3580 0.0071 0.3984 0.069 Uiso 0.50 1 d PR . .
H2C H 0.3892 0.0589 0.3687 0.069 Uiso 0.50 1 d PR . .
O3 O 0.2754(10) 0.9250(6) 0.2921(5) 0.060(4) Uani 0.50 1 d P . .
H3B H 0.2254 0.9497 0.2924 0.090 Uiso 0.50 1 d PR . .
H3C H 0.3217 0.9436 0.2772 0.090 Uiso 0.50 1 d PR . .
N1 N 0.2240(5) 0.0525(3) 0.0040(3) 0.0442(17) Uani 1 1 d . . .
N2 N 0.1383(5) 0.1440(4) 0.0687(3) 0.0464(17) Uani 1 1 d . . .
N3 N 0.3462(5) 0.1830(4) 0.0105(3) 0.0443(17) Uani 1 1 d . . .
N4 N 0.3560(5) 0.2019(3) 0.1330(3) 0.0446(17) Uani 1 1 d . . .
N5 N 0.8476(5) 0.0602(3) 0.4984(3) 0.0441(17) Uani 1 1 d . . .
N6 N 0.9108(5) 0.1642(3) 0.4381(3) 0.0405(16) Uani 1 1 d . . .
N7 N 0.7041(5) 0.1827(4) 0.4989(3) 0.0512(19) Uani 1 1 d . . .
N8 N 0.6861(5) 0.2103(3) 0.3772(3) 0.0423(16) Uani 1 1 d . . .
N9 N 0.1949(7) 0.1610(4) 0.7852(4) 0.068(2) Uani 1 1 d . . .
N10 N 0.1867(7) 0.2932(4) 0.7895(4) 0.064(2) Uani 1 1 d . . .
C1 C 0.2654(8) 0.0083(5) -0.0273(4) 0.061(3) Uani 1 1 d . . .
H1A H 0.3374 -0.0014 -0.0152 0.074 Uiso 1 1 calc R . .
C2 C 0.2115(10) -0.0250(5) -0.0764(5) 0.075(3) Uani 1 1 d . . .
H2A H 0.2456 -0.0570 -0.0970 0.090 Uiso 1 1 calc R . .
C3 C 0.1095(11) -0.0117(5) -0.0950(5) 0.079(4) Uani 1 1 d . . .
H3A H 0.0711 -0.0345 -0.1288 0.095 Uiso 1 1 calc R . .
C4 C 0.0605(8) 0.0357(5) -0.0647(5) 0.064(3) Uani 1 1 d . . .
C5 C -0.0492(9) 0.0549(6) -0.0791(6) 0.084(4) Uani 1 1 d . . .
H5A H -0.0920 0.0344 -0.1128 0.100 Uiso 1 1 calc R . .
C6 C -0.0916(9) 0.0992(7) -0.0478(6) 0.086(4) Uani 1 1 d . . .
H6A H -0.1631 0.1102 -0.0596 0.104 Uiso 1 1 calc R . .
C7 C -0.0313(7) 0.1308(5) 0.0038(5) 0.064(3) Uani 1 1 d . . .
C8 C -0.0693(9) 0.1782(6) 0.0409(6) 0.082(4) Uani 1 1 d . . .
H8A H -0.1407 0.1905 0.0315 0.099 Uiso 1 1 calc R . .
C9 C -0.0084(9) 0.2068(6) 0.0892(5) 0.078(3) Uani 1 1 d . . .
H9A H -0.0356 0.2386 0.1135 0.094 Uiso 1 1 calc R . .
C10 C 0.0956(7) 0.1878(5) 0.1017(5) 0.064(3) Uani 1 1 d . . .
H10A H 0.1390 0.2071 0.1358 0.077 Uiso 1 1 calc R . .
C11 C 0.0766(6) 0.1151(4) 0.0207(4) 0.048(2) Uani 1 1 d . . .
C12 C 0.1217(7) 0.0667(4) -0.0136(4) 0.047(2) Uani 1 1 d . . .
C13 C 0.3354(7) 0.1770(5) -0.0503(4) 0.054(2) Uani 1 1 d . . .
H13A H 0.3110 0.1368 -0.0679 0.065 Uiso 1 1 calc R . .
C14 C 0.3578(7) 0.2262(6) -0.0907(4) 0.061(3) Uani 1 1 d . . .
H14A H 0.3493 0.2189 -0.1339 0.073 Uiso 1 1 calc R . .
C15 C 0.3915(8) 0.2840(6) -0.0666(5) 0.067(3) Uani 1 1 d . . .
H15A H 0.4070 0.3178 -0.0929 0.080 Uiso 1 1 calc R . .
C16 C 0.4035(6) 0.2941(5) -0.0032(4) 0.054(2) Uani 1 1 d . . .
C17 C 0.4367(7) 0.3542(5) 0.0244(5) 0.064(3) Uani 1 1 d . . .
H17A H 0.4545 0.3888 -0.0003 0.077 Uiso 1 1 calc R . .
C18 C 0.4430(7) 0.3620(4) 0.0853(5) 0.062(3) Uani 1 1 d . . .
H18A H 0.4658 0.4024 0.1030 0.074 Uiso 1 1 calc R . .
C19 C 0.4168(7) 0.3120(4) 0.1244(4) 0.051(2) Uani 1 1 d . . .
C20 C 0.4176(8) 0.3203(5) 0.1875(5) 0.066(3) Uani 1 1 d . . .
H20A H 0.4383 0.3606 0.2063 0.079 Uiso 1 1 calc R . .
C21 C 0.3889(7) 0.2710(5) 0.2219(5) 0.062(3) Uani 1 1 d . . .
H21A H 0.3882 0.2767 0.2648 0.074 Uiso 1 1 calc R . .
C22 C 0.3599(7) 0.2109(4) 0.1932(4) 0.052(2) Uani 1 1 d . . .
H22A H 0.3428 0.1759 0.2178 0.063 Uiso 1 1 calc R . .
C23 C 0.3849(6) 0.2521(4) 0.0993(4) 0.044(2) Uani 1 1 d . . .
C24 C 0.3782(6) 0.2420(4) 0.0338(4) 0.045(2) Uani 1 1 d . . .
C25 C 0.9434(7) 0.2127(4) 0.4066(4) 0.049(2) Uani 1 1 d . . .
H25A H 0.8967 0.2297 0.3727 0.059 Uiso 1 1 calc R . .
C26 C 1.0435(7) 0.2404(5) 0.4208(4) 0.053(2) Uani 1 1 d . . .
H26A H 1.0646 0.2744 0.3965 0.064 Uiso 1 1 calc R . .
C27 C 1.1090(7) 0.2170(5) 0.4702(4) 0.056(2) Uani 1 1 d . . .
H27A H 1.1761 0.2359 0.4815 0.067 Uiso 1 1 calc R . .
C28 C 1.0791(6) 0.1655(4) 0.5048(4) 0.044(2) Uani 1 1 d . . .
C29 C 1.1443(7) 0.1385(5) 0.5576(4) 0.059(3) Uani 1 1 d . . .
H29A H 1.2116 0.1564 0.5709 0.071 Uiso 1 1 calc R . .
C30 C 1.1124(7) 0.0886(5) 0.5884(4) 0.058(3) Uani 1 1 d . . .
H30A H 1.1570 0.0721 0.6234 0.069 Uiso 1 1 calc R . .
C31 C 1.0115(6) 0.0596(4) 0.5694(4) 0.045(2) Uani 1 1 d . . .
C32 C 0.9761(7) 0.0052(4) 0.5988(4) 0.053(2) Uani 1 1 d . . .
H32A H 1.0193 -0.0140 0.6331 0.064 Uiso 1 1 calc R . .
C33 C 0.8806(7) -0.0195(4) 0.5781(4) 0.051(2) Uani 1 1 d . . .
H33A H 0.8557 -0.0558 0.5978 0.061 Uiso 1 1 calc R . .
C34 C 0.8183(7) 0.0091(4) 0.5269(4) 0.053(2) Uani 1 1 d . . .
H34A H 0.7518 -0.0093 0.5122 0.063 Uiso 1 1 calc R . .
C35 C 0.9448(6) 0.0854(4) 0.5189(3) 0.043(2) Uani 1 1 d . . .
C36 C 0.9784(6) 0.1400(4) 0.4868(3) 0.0379(19) Uani 1 1 d . . .
C37 C 0.6786(7) 0.2243(4) 0.3187(4) 0.050(2) Uani 1 1 d . . .
H37A H 0.6938 0.1910 0.2917 0.060 Uiso 1 1 calc R . .
C38 C 0.6500(7) 0.2841(5) 0.2932(5) 0.060(3) Uani 1 1 d . . .
H38A H 0.6467 0.2915 0.2502 0.072 Uiso 1 1 calc R . .
C39 C 0.6272(8) 0.3311(5) 0.3305(6) 0.074(3) Uani 1 1 d . . .
H39A H 0.6092 0.3729 0.3143 0.089 Uiso 1 1 calc R . .
C40 C 0.6298(7) 0.3193(4) 0.3932(5) 0.060(3) Uani 1 1 d . . .
C41 C 0.6036(8) 0.3663(5) 0.4362(6) 0.079(3) Uani 1 1 d . . .
H41A H 0.5835 0.4085 0.4221 0.095 Uiso 1 1 calc R . .
C42 C 0.6070(8) 0.3519(6) 0.4961(7) 0.081(4) Uani 1 1 d . . .
H42A H 0.5861 0.3833 0.5232 0.097 Uiso 1 1 calc R . .
C43 C 0.6411(7) 0.2903(6) 0.5194(5) 0.065(3) Uani 1 1 d . . .
C44 C 0.6476(8) 0.2727(7) 0.5816(6) 0.086(4) Uani 1 1 d . . .
H44A H 0.6288 0.3032 0.6102 0.103 Uiso 1 1 calc R . .
C45 C 0.6800(8) 0.2132(8) 0.6014(5) 0.087(4) Uani 1 1 d . . .
H45A H 0.6827 0.2011 0.6434 0.104 Uiso 1 1 calc R . .
C46 C 0.7100(7) 0.1694(6) 0.5578(4) 0.068(3) Uani 1 1 d . . .
H46A H 0.7358 0.1282 0.5720 0.081 Uiso 1 1 calc R . .
C47 C 0.6697(6) 0.2425(5) 0.4797(4) 0.052(2) Uani 1 1 d . . .
C48 C 0.6618(6) 0.2578(4) 0.4162(4) 0.047(2) Uani 1 1 d . . .
C49 C 0.1947(10) 0.0980(6) 0.7823(5) 0.081(3) Uani 1 1 d . . .
H49A H 0.2599 0.0767 0.7937 0.097 Uiso 1 1 calc R . .
C50 C 0.1074(11) 0.0590(5) 0.7639(5) 0.078(3) Uani 1 1 d . . .
H50A H 0.1135 0.0134 0.7621 0.093 Uiso 1 1 calc R . .
C51 C 0.0140(11) 0.0887(6) 0.7488(5) 0.080(3) Uani 1 1 d . . .
H51A H -0.0474 0.0636 0.7374 0.096 Uiso 1 1 calc R . .
C52 C 0.0070(8) 0.1567(5) 0.7499(4) 0.059(3) Uani 1 1 d . . .
C53 C -0.0892(9) 0.1918(6) 0.7338(5) 0.078(3) Uani 1 1 d . . .
H53A H -0.1523 0.1684 0.7220 0.093 Uiso 1 1 calc R . .
C54 C -0.0928(8) 0.2567(6) 0.7349(5) 0.073(3) Uani 1 1 d . . .
H54A H -0.1573 0.2788 0.7238 0.088 Uiso 1 1 calc R . .
C55 C 0.0005(8) 0.2912(5) 0.7528(4) 0.055(2) Uani 1 1 d . . .
C56 C -0.0014(9) 0.3593(6) 0.7543(5) 0.070(3) Uani 1 1 d . . .
H56A H -0.0652 0.3820 0.7428 0.084 Uiso 1 1 calc R . .
C57 C 0.0883(10) 0.3919(5) 0.7722(5) 0.077(3) Uani 1 1 d . . .
H57A H 0.0888 0.4378 0.7730 0.092 Uiso 1 1 calc R . .
C58 C 0.1812(9) 0.3569(5) 0.7898(5) 0.074(3) Uani 1 1 d . . .
H58A H 0.2438 0.3805 0.8026 0.088 Uiso 1 1 calc R . .
C59 C 0.0966(7) 0.2599(4) 0.7706(4) 0.050(2) Uani 1 1 d . . .
C60 C 0.1021(8) 0.1907(4) 0.7689(4) 0.055(2) 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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Mn1 N1 149.8(2) . . ?
N4 Mn1 N2 87.9(3) . . ?
N1 Mn1 N2 72.2(3) . . ?
N4 Mn1 N3 71.6(2) . . ?
N1 Mn1 N3 84.9(2) . . ?
N2 Mn1 N3 87.9(2) . . ?
N4 Mn1 S2 98.03(18) . . ?
N1 Mn1 S2 103.76(19) . . ?
N2 Mn1 S2 172.92(19) . . ?
N3 Mn1 S2 97.62(16) . . ?
N4 Mn1 S1 101.71(18) . . ?
N1 Mn1 S1 101.30(18) . . ?
N2 Mn1 S1 91.51(17) . . ?
N3 Mn1 S1 173.3(2) . . ?
S2 Mn1 S1 83.48(8) . . ?
N8 Mn2 N5 151.3(2) . . ?
N8 Mn2 N6 86.9(2) . . ?
N5 Mn2 N6 72.8(2) . . ?
N8 Mn2 N7 72.3(3) . . ?
N5 Mn2 N7 86.5(3) . . ?
N6 Mn2 N7 87.4(2) . . ?
N8 Mn2 S5 105.33(18) . . ?
N5 Mn2 S5 95.39(18) . . ?
N6 Mn2 S5 167.75(18) . . ?
N7 Mn2 S5 95.17(18) . . ?
N8 Mn2 S4 95.51(18) . . ?
N5 Mn2 S4 105.84(18) . . ?
N6 Mn2 S4 94.65(17) . . ?
N7 Mn2 S4 167.6(2) . . ?
S5 Mn2 S4 85.47(8) . . ?
S1 As1 S2 99.22(8) . . ?
S1 As1 S3 99.74(9) . . ?
S2 As1 S3 104.64(9) . . ?
S5 As2 S4 99.69(8) . . ?
S5 As2 S3 99.14(9) . . ?
S4 As2 S3 102.97(9) . . ?
As1 S1 Mn1 87.74(8) . . ?
As1 S2 Mn1 87.97(8) . . ?
As2 S3 As1 96.50(9) . . ?
As2 S4 Mn2 86.77(8) . . ?
As2 S5 Mn2 86.93(8) . . ?
H1B O1 H1C 108.4 . . ?
H2B O2 H2C 109.3 . . ?
H3B O3 H3C 109.7 . . ?
C1 N1 C12 117.7(8) . . ?
C1 N1 Mn1 124.9(6) . . ?
C12 N1 Mn1 117.4(6) . . ?
C10 N2 C11 118.6(8) . . ?
C10 N2 Mn1 127.2(6) . . ?
C11 N2 Mn1 114.2(5) . . ?
C13 N3 C24 115.9(8) . . ?
C13 N3 Mn1 129.6(6) . . ?
C24 N3 Mn1 114.4(5) . . ?
C22 N4 C23 117.7(8) . . ?
C22 N4 Mn1 123.4(6) . . ?
C23 N4 Mn1 118.8(6) . . ?
C34 N5 C35 117.9(7) . . ?
C34 N5 Mn2 126.0(6) . . ?
C35 N5 Mn2 115.9(6) . . ?
C25 N6 C36 117.9(7) . . ?
C25 N6 Mn2 127.2(5) . . ?
C36 N6 Mn2 114.8(5) . . ?
C46 N7 C47 117.4(9) . . ?
C46 N7 Mn2 127.7(7) . . ?
C47 N7 Mn2 114.9(6) . . ?
C37 N8 C48 117.9(7) . . ?
C37 N8 Mn2 125.6(6) . . ?
C48 N8 Mn2 116.4(6) . . ?
C49 N9 C60 116.6(10) . . ?
C58 N10 C59 117.6(9) . . ?
N1 C1 C2 124.3(10) . . ?
N1 C1 H1A 117.8 . . ?
C2 C1 H1A 117.8 . . ?
C3 C2 C1 119.1(11) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.8(10) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C12 117.1(10) . . ?
C3 C4 C5 126.0(11) . . ?
C12 C4 C5 116.8(11) . . ?
C6 C5 C4 123.2(11) . . ?
C6 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C5 C6 C7 120.8(11) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C11 115.2(10) . . ?
C8 C7 C6 125.4(11) . . ?
C11 C7 C6 119.4(11) . . ?
C9 C8 C7 122.8(10) . . ?
C9 C8 H8A 118.6 . . ?
C7 C8 H8A 118.6 . . ?
C8 C9 C10 117.2(11) . . ?
C8 C9 H9A 121.4 . . ?
C10 C9 H9A 121.4 . . ?
N2 C10 C9 123.9(10) . . ?
N2 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
N2 C11 C7 122.3(9) . . ?
N2 C11 C12 118.5(7) . . ?
C7 C11 C12 119.2(9) . . ?
N1 C12 C4 121.8(9) . . ?
N1 C12 C11 117.6(7) . . ?
C4 C12 C11 120.5(9) . . ?
N3 C13 C14 124.6(10) . . ?
N3 C13 H13A 117.7 . . ?
C14 C13 H13A 117.7 . . ?
C15 C14 C13 118.6(9) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C16 120.2(9) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C24 117.4(10) . . ?
C15 C16 C17 122.5(9) . . ?
C24 C16 C17 120.1(9) . . ?
C18 C17 C16 120.0(9) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 122.4(10) . . ?
C17 C18 H18A 118.8 . . ?
C19 C18 H18A 118.8 . . ?
C20 C19 C23 117.3(9) . . ?
C20 C19 C18 123.2(9) . . ?
C23 C19 C18 119.5(9) . . ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.2(9) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N4 C22 C21 122.1(9) . . ?
N4 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
N4 C23 C19 123.6(8) . . ?
N4 C23 C24 117.1(8) . . ?
C19 C23 C24 119.3(8) . . ?
N3 C24 C16 123.3(8) . . ?
N3 C24 C23 118.0(7) . . ?
C16 C24 C23 118.7(9) . . ?
N6 C25 C26 123.5(8) . . ?
N6 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C27 C26 C25 118.0(9) . . ?
C27 C26 H26A 121.0 . . ?
C25 C26 H26A 121.0 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C36 117.2(8) . . ?
C27 C28 C29 123.9(8) . . ?
C36 C28 C29 118.8(8) . . ?
C30 C29 C28 121.4(8) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 121.1(8) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.6(8) . . ?
C35 C31 C30 119.2(8) . . ?
C32 C31 C30 123.2(8) . . ?
C33 C32 C31 119.7(8) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N5 C34 C33 123.1(8) . . ?
N5 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
N5 C35 C31 122.4(8) . . ?
N5 C35 C36 118.2(7) . . ?
C31 C35 C36 119.5(8) . . ?
N6 C36 C28 122.3(8) . . ?
N6 C36 C35 117.8(7) . . ?
C28 C36 C35 119.9(7) . . ?
N8 C37 C38 124.7(9) . . ?
N8 C37 H37A 117.7 . . ?
C38 C37 H37A 117.7 . . ?
C39 C38 C37 118.3(9) . . ?
C39 C38 H38A 120.9 . . ?
C37 C38 H38A 120.9 . . ?
C38 C39 C40 120.4(10) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C48 118.2(9) . . ?
C39 C40 C41 124.1(11) . . ?
C48 C40 C41 117.6(11) . . ?
C42 C41 C40 121.4(12) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
C41 C42 C43 120.8(10) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C44 C43 C47 116.1(12) . . ?
C44 C43 C42 123.5(11) . . ?
C47 C43 C42 120.5(11) . . ?
C45 C44 C43 121.2(11) . . ?
C45 C44 H44A 119.4 . . ?
C43 C44 H44A 119.4 . . ?
C44 C45 C46 118.0(12) . . ?
C44 C45 H45A 121.0 . . ?
C46 C45 H45A 121.0 . . ?
N7 C46 C45 123.6(12) . . ?
N7 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N7 C47 C43 123.7(10) . . ?
N7 C47 C48 118.5(8) . . ?
C43 C47 C48 117.8(10) . . ?
N8 C48 C40 120.4(8) . . ?
N8 C48 C47 117.8(8) . . ?
C40 C48 C47 121.8(8) . . ?
N9 C49 C50 125.9(11) . . ?
N9 C49 H49A 117.1 . . ?
C50 C49 H49A 117.1 . . ?
C51 C50 C49 117.6(11) . . ?
C51 C50 H50A 121.2 . . ?
C49 C50 H50A 121.2 . . ?
C50 C51 C52 120.4(12) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 C60 116.3(10) . . ?
C51 C52 C53 123.7(11) . . ?
C60 C52 C53 119.9(10) . . ?
C54 C53 C52 122.1(11) . . ?
C54 C53 H53A 118.9 . . ?
C52 C53 H53A 118.9 . . ?
C53 C54 C55 118.8(11) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
C59 C55 C54 121.9(10) . . ?
C59 C55 C56 118.3(10) . . ?
C54 C55 C56 119.9(10) . . ?
C57 C56 C55 119.4(10) . . ?
C57 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
C56 C57 C58 118.9(11) . . ?
C56 C57 H57A 120.6 . . ?
C58 C57 H57A 120.6 . . ?
N10 C58 C57 123.9(11) . . ?
N10 C58 H58A 118.0 . . ?
C57 C58 H58A 118.0 . . ?
N10 C59 C55 122.0(9) . . ?
N10 C59 C60 118.0(9) . . ?
C55 C59 C60 120.0(9) . . ?
N9 C60 C52 123.2(9) . . ?
N9 C60 C59 119.6(9) . . ?
C52 C60 C59 117.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N4 2.252(7) . ?
Mn1 N1 2.259(7) . ?
Mn1 N2 2.335(7) . ?
Mn1 N3 2.365(7) . ?
Mn1 S2 2.519(2) . ?
Mn1 S1 2.542(2) . ?
Mn2 N8 2.269(7) . ?
Mn2 N5 2.271(7) . ?
Mn2 N6 2.316(6) . ?
Mn2 N7 2.319(7) . ?
Mn2 S5 2.497(2) . ?
Mn2 S4 2.502(2) . ?
As1 S1 2.203(2) . ?
As1 S2 2.221(2) . ?
As1 S3 2.300(2) . ?
As2 S5 2.218(2) . ?
As2 S4 2.220(2) . ?
As2 S3 2.294(2) . ?
O1 H1B 0.8319 . ?
O1 H1C 0.8316 . ?
O2 H2B 0.8312 . ?
O2 H2C 0.8233 . ?
O3 H3B 0.8261 . ?
O3 H3C 0.8240 . ?
N1 C1 1.309(11) . ?
N1 C12 1.353(10) . ?
N2 C10 1.335(11) . ?
N2 C11 1.355(11) . ?
N3 C13 1.327(10) . ?
N3 C24 1.365(11) . ?
N4 C22 1.328(10) . ?
N4 C23 1.362(10) . ?
N5 C34 1.316(10) . ?
N5 C35 1.371(10) . ?
N6 C25 1.325(10) . ?
N6 C36 1.366(9) . ?
N7 C46 1.314(11) . ?
N7 C47 1.359(12) . ?
N8 C37 1.305(10) . ?
N8 C48 1.374(10) . ?
N9 C49 1.306(13) . ?
N9 C60 1.347(12) . ?
N10 C58 1.321(12) . ?
N10 C59 1.362(11) . ?
C1 C2 1.374(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.349(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(15) . ?
C3 H3A 0.9500 . ?
C4 C12 1.420(12) . ?
C4 C5 1.461(15) . ?
C5 C6 1.319(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.429(16) . ?
C6 H6A 0.9500 . ?
C7 C8 1.413(16) . ?
C7 C11 1.426(12) . ?
C8 C9 1.354(16) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(13) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.433(12) . ?
C13 C14 1.410(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.351(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.391(13) . ?
C15 H15A 0.9500 . ?
C16 C24 1.418(12) . ?
C16 C17 1.422(14) . ?
C17 C18 1.336(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.421(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(13) . ?
C19 C23 1.394(12) . ?
C20 C21 1.358(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.419(13) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.443(12) . ?
C25 C26 1.407(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.355(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.400(12) . ?
C27 H27A 0.9500 . ?
C28 C36 1.405(11) . ?
C28 C29 1.435(12) . ?
C29 C30 1.334(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.439(12) . ?
C30 H30A 0.9500 . ?
C31 C35 1.399(11) . ?
C31 C32 1.411(12) . ?
C32 C33 1.349(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.406(12) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.437(12) . ?
C37 C38 1.385(12) . ?
C37 H37A 0.9500 . ?
C38 C39 1.337(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.394(14) . ?
C39 H39A 0.9500 . ?
C40 C48 1.407(13) . ?
C40 C41 1.434(14) . ?
C41 C42 1.343(16) . ?
C41 H41A 0.9500 . ?
C42 C43 1.417(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.404(16) . ?
C43 C47 1.407(13) . ?
C44 C45 1.351(17) . ?
C44 H44A 0.9500 . ?
C45 C46 1.418(15) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.418(13) . ?
C49 C50 1.396(16) . ?
C49 H49A 0.9500 . ?
C50 C51 1.350(16) . ?
C50 H50A 0.9500 . ?
C51 C52 1.412(14) . ?
C51 H51A 0.9500 . ?
C52 C60 1.423(13) . ?
C52 C53 1.438(14) . ?
C53 C54 1.342(15) . ?
C53 H53A 0.9500 . ?
C54 C55 1.407(14) . ?
C54 H54A 0.9500 . ?
C55 C59 1.404(13) . ?
C55 C56 1.409(14) . ?
C56 C57 1.348(15) . ?
C56 H56A 0.9500 . ?
C57 C58 1.406(15) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.434(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3C S1 0.82 2.95 3.468(10) 122.8 1_565
O2 H2C S3 0.82 2.95 3.420(11) 118.3 .
O2 H2C S5 0.82 2.68 3.182(9) 121.2 .
O1 H1B S2 0.83 2.68 3.440(7) 153.2 2_655
O1 H1C S4 0.83 2.41 3.232(7) 169.4 2_655
