#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315237.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_4315237
loop_
_publ_author_name
'Fei-Yan Yi'
'Qi-Pu Lin'
'Tian-Hua Zhou'
'Jiang-Gao Mao'
_publ_section_title
;
 A Series of New Manganese(II) Sulfonate-Arsonates with 2D Layer, 1D
 Chain, and 0D Clusters Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3489
_journal_page_last               3500
_journal_paper_doi               10.1021/ic100103k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C42 H38 As2 Mn2 N6 O14 S2'
_chemical_formula_weight         1174.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.401(2)
_cell_angle_beta                 106.996(3)
_cell_angle_gamma                106.981(4)
_cell_formula_units_Z            2
_cell_length_a                   11.061(4)
_cell_length_b                   13.475(4)
_cell_length_c                   16.785(5)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.027
_cell_volume                     2271.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17962
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8697
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.000078
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0577
_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)+(0.0480P)²+0.6281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                6025
_reflns_number_total             10227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100103k_si_001_08.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.05921(7) 0.46975(5) 0.23525(5) 0.03247(19) Uani 1 1 d . . .
Mn2 Mn -0.24612(7) 0.10290(5) 0.34916(5) 0.0337(2) Uani 1 1 d . . .
As1 As 0.04965(5) 0.22810(4) 0.31113(3) 0.03846(16) Uani 1 1 d . . .
As2 As -0.40871(6) 0.01121(4) 0.13304(3) 0.04086(17) Uani 1 1 d . . .
S1 S 0.28105(12) 0.34127(9) 0.20790(8) 0.0353(3) Uani 1 1 d . . .
S2 S -0.39436(14) -0.15244(10) 0.29695(8) 0.0405(3) Uani 1 1 d . . .
N1 N -0.1153(4) 0.4276(3) 0.1190(3) 0.0360(10) Uani 1 1 d . . .
N2 N 0.0873(4) 0.6060(3) 0.1571(3) 0.0363(10) Uani 1 1 d . . .
N3 N -0.0407(4) 0.5337(3) 0.3166(3) 0.0370(10) Uani 1 1 d . . .
N4 N 0.2219(4) 0.5607(3) 0.3512(3) 0.0363(10) Uani 1 1 d . . .
N5 N -0.1698(4) 0.1192(3) 0.4924(3) 0.0353(10) Uani 1 1 d . . .
N6 N -0.4148(4) 0.1065(3) 0.3982(3) 0.0350(9) Uani 1 1 d . . .
C1 C 0.0869(5) 0.1617(4) 0.2229(3) 0.0347(11) Uani 1 1 d . . .
C2 C 0.1827(5) 0.2069(4) 0.1843(3) 0.0382(12) Uani 1 1 d . . .
C3 C 0.2088(7) 0.1457(5) 0.1277(4) 0.0590(17) Uani 1 1 d . . .
H3A H 0.2748 0.1759 0.1038 0.071 Uiso 1 1 calc R . .
C4 C 0.1381(8) 0.0408(5) 0.1062(4) 0.072(2) Uani 1 1 d . . .
H4A H 0.1569 0.0003 0.0686 0.087 Uiso 1 1 calc R . .
C5 C 0.0408(7) -0.0026(5) 0.1406(5) 0.070(2) Uani 1 1 d . . .
H5A H -0.0090 -0.0727 0.1248 0.084 Uiso 1 1 calc R . .
C6 C 0.0141(6) 0.0556(4) 0.1988(4) 0.0545(15) Uani 1 1 d . . .
H6A H -0.0523 0.0241 0.2220 0.065 Uiso 1 1 calc R . .
C7 C -0.3583(5) -0.1168(4) 0.1398(3) 0.0339(11) Uani 1 1 d . . .
C8 C -0.3547(5) -0.1798(4) 0.2045(3) 0.0341(11) Uani 1 1 d . . .
C9 C -0.3181(6) -0.2691(4) 0.1992(4) 0.0523(15) Uani 1 1 d . . .
H9A H -0.3143 -0.3106 0.2428 0.063 Uiso 1 1 calc R . .
C10 C -0.2872(7) -0.2968(5) 0.1295(4) 0.0673(19) Uani 1 1 d . . .
H10A H -0.2624 -0.3567 0.1263 0.081 Uiso 1 1 calc R . .
C11 C -0.2933(7) -0.2361(5) 0.0654(4) 0.0623(18) Uani 1 1 d . . .
H11A H -0.2743 -0.2559 0.0182 0.075 Uiso 1 1 calc R . .
C12 C -0.3273(5) -0.1457(4) 0.0697(3) 0.0459(13) Uani 1 1 d . . .
H12A H -0.3294 -0.1043 0.0261 0.055 Uiso 1 1 calc R . .
C13 C -0.2146(5) 0.3377(4) 0.1034(3) 0.0449(13) Uani 1 1 d . . .
H13A H -0.2079 0.2884 0.1409 0.054 Uiso 1 1 calc R . .
C14 C -0.3266(6) 0.3148(5) 0.0343(4) 0.0607(17) Uani 1 1 d . . .
H14A H -0.3943 0.2516 0.0256 0.073 Uiso 1 1 calc R . .
C15 C -0.3362(6) 0.3867(5) -0.0214(4) 0.0648(18) Uani 1 1 d . . .
H15A H -0.4108 0.3726 -0.0687 0.078 Uiso 1 1 calc R . .
C16 C -0.2353(6) 0.4800(4) -0.0073(3) 0.0516(15) Uani 1 1 d . . .
H16A H -0.2406 0.5298 -0.0445 0.062 Uiso 1 1 calc R . .
C17 C -0.1260(5) 0.4978(4) 0.0633(3) 0.0351(11) Uani 1 1 d . . .
C18 C -0.0094(5) 0.5961(4) 0.0837(3) 0.0335(11) Uani 1 1 d . . .
C19 C -0.0007(6) 0.6716(4) 0.0289(3) 0.0473(14) Uani 1 1 d . . .
H19A H -0.0680 0.6626 -0.0218 0.057 Uiso 1 1 calc R . .
C20 C 0.1089(6) 0.7599(4) 0.0506(4) 0.0553(16) Uani 1 1 d . . .
H20A H 0.1165 0.8112 0.0147 0.066 Uiso 1 1 calc R . .
C21 C 0.2067(6) 0.7713(4) 0.1259(4) 0.0535(15) Uani 1 1 d . . .
H21A H 0.2815 0.8303 0.1422 0.064 Uiso 1 1 calc R . .
C22 C 0.1909(6) 0.6926(4) 0.1767(4) 0.0464(14) Uani 1 1 d . . .
H22A H 0.2570 0.7008 0.2279 0.056 Uiso 1 1 calc R . .
C23 C -0.1707(6) 0.5242(4) 0.2948(4) 0.0450(13) Uani 1 1 d . . .
H23A H -0.2252 0.4929 0.2413 0.054 Uiso 1 1 calc R . .
C24 C -0.2270(6) 0.5594(4) 0.3496(4) 0.0537(15) Uani 1 1 d . . .
H24A H -0.3175 0.5517 0.3331 0.064 Uiso 1 1 calc R . .
C25 C -0.1463(6) 0.6051(4) 0.4277(4) 0.0521(15) Uani 1 1 d . . .
H25A H -0.1811 0.6303 0.4650 0.062 Uiso 1 1 calc R . .
C26 C -0.0140(6) 0.6142(4) 0.4512(4) 0.0472(14) Uani 1 1 d . . .
H26A H 0.0415 0.6454 0.5045 0.057 Uiso 1 1 calc R . .
C27 C 0.0370(5) 0.5763(3) 0.3948(3) 0.0355(11) Uani 1 1 d . . .
C28 C 0.1805(5) 0.5834(3) 0.4148(3) 0.0359(12) Uani 1 1 d . . .
C29 C 0.2665(5) 0.6105(4) 0.4960(3) 0.0421(13) Uani 1 1 d . . .
H29A H 0.2354 0.6238 0.5397 0.051 Uiso 1 1 calc R . .
C30 C 0.3983(6) 0.6176(4) 0.5121(4) 0.0504(15) Uani 1 1 d . . .
H30A H 0.4567 0.6341 0.5667 0.060 Uiso 1 1 calc R . .
C31 C 0.4417(6) 0.5999(4) 0.4465(4) 0.0511(15) Uani 1 1 d . . .
H31A H 0.5309 0.6069 0.4553 0.061 Uiso 1 1 calc R . .
C32 C 0.3509(5) 0.5715(4) 0.3669(3) 0.0428(13) Uani 1 1 d . . .
H32A H 0.3809 0.5595 0.3224 0.051 Uiso 1 1 calc R . .
C33 C -0.0485(5) 0.1191(4) 0.5368(4) 0.0493(14) Uani 1 1 d . . .
H33A H 0.0071 0.1072 0.5080 0.059 Uiso 1 1 calc R . .
C34 C -0.0012(7) 0.1357(5) 0.6227(4) 0.0629(18) Uani 1 1 d . . .
H34A H 0.0834 0.1331 0.6514 0.075 Uiso 1 1 calc R . .
C35 C -0.0811(7) 0.1561(5) 0.6655(4) 0.0680(19) Uani 1 1 d . . .
H35A H -0.0501 0.1710 0.7236 0.082 Uiso 1 1 calc R . .
C36 C -0.2068(6) 0.1543(4) 0.6216(3) 0.0507(15) Uani 1 1 d . . .
H36A H -0.2632 0.1663 0.6496 0.061 Uiso 1 1 calc R . .
C37 C -0.2504(5) 0.1344(3) 0.5341(3) 0.0337(11) Uani 1 1 d . . .
C38 C -0.3865(5) 0.1266(3) 0.4820(3) 0.0329(11) Uani 1 1 d . . .
C39 C -0.4842(6) 0.1342(4) 0.5170(4) 0.0484(14) Uani 1 1 d . . .
H39A H -0.4641 0.1473 0.5748 0.058 Uiso 1 1 calc R . .
C40 C -0.6107(6) 0.1221(4) 0.4645(5) 0.0554(16) Uani 1 1 d . . .
H40A H -0.6766 0.1277 0.4867 0.066 Uiso 1 1 calc R . .
C41 C -0.6389(6) 0.1019(4) 0.3796(4) 0.0539(16) Uani 1 1 d . . .
H41A H -0.7237 0.0935 0.3433 0.065 Uiso 1 1 calc R . .
C42 C -0.5375(6) 0.0942(4) 0.3489(4) 0.0481(14) Uani 1 1 d . . .
H42A H -0.5567 0.0798 0.2913 0.058 Uiso 1 1 calc R . .
O1 O 0.1972(4) 0.2761(3) 0.3927(2) 0.0606(11) Uani 1 1 d . . .
H1A H 0.2578 0.3037 0.3738 0.091 Uiso 1 1 calc R . .
O2 O -0.0478(4) 0.1379(3) 0.3481(3) 0.0608(12) Uani 1 1 d . . .
O3 O -0.0073(3) 0.3270(3) 0.2831(2) 0.0416(9) Uani 1 1 d . . .
O4 O 0.3634(4) 0.3594(3) 0.1540(3) 0.0590(11) Uani 1 1 d . . .
O5 O 0.1863(3) 0.4008(3) 0.1888(2) 0.0409(8) Uani 1 1 d . . .
O6 O 0.3550(4) 0.3558(3) 0.2964(2) 0.0529(10) Uani 1 1 d . . .
O7 O -0.3551(5) 0.0887(3) 0.2222(2) 0.0677(13) Uani 1 1 d . . .
O8 O -0.3225(4) 0.0781(3) 0.0706(2) 0.0593(11) Uani 1 1 d . . .
H8A H -0.3622 0.0542 0.0213 0.089 Uiso 1 1 calc R . .
O9 O -0.5712(4) -0.0163(3) 0.0865(2) 0.0532(10) Uani 1 1 d . . .
O10 O -0.5151(4) -0.1249(3) 0.2688(3) 0.0614(11) Uani 1 1 d . . .
O11 O -0.4035(5) -0.2451(3) 0.3386(3) 0.0674(13) Uani 1 1 d . . .
O12 O -0.2796(4) -0.0647(2) 0.3463(2) 0.0444(9) Uani 1 1 d . . .
O1W O -0.2143(3) 0.2796(2) 0.3480(2) 0.0425(9) Uani 1 1 d . . .
H1WA H -0.2374 0.2929 0.2975 0.064 Uiso 1 1 d R . .
H1WB H -0.1325 0.3131 0.3718 0.064 Uiso 1 1 d R . .
O2W O -0.4156(5) 0.2800(4) 0.2149(3) 0.0837(15) Uani 1 1 d . . .
H2WA H -0.4080 0.2511 0.1719 0.126 Uiso 1 1 d R . .
H2WB H -0.4887 0.2462 0.2222 0.126 Uiso 1 1 d R . .
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'
As As 0.0499 2.0058 '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
O3 Mn1 O5 87.51(13) . . ?
O3 Mn1 N1 93.73(14) . . ?
O5 Mn1 N1 97.64(14) . . ?
O3 Mn1 N4 99.42(15) . . ?
O5 Mn1 N4 95.38(14) . . ?
N1 Mn1 N4 161.85(14) . . ?
O3 Mn1 N2 166.44(15) . . ?
O5 Mn1 N2 93.48(14) . . ?
N1 Mn1 N2 72.73(15) . . ?
N4 Mn1 N2 93.95(15) . . ?
O3 Mn1 N3 85.06(14) . . ?
O5 Mn1 N3 164.99(14) . . ?
N1 Mn1 N3 95.84(15) . . ?
N4 Mn1 N3 73.07(15) . . ?
N2 Mn1 N3 96.80(14) . . ?
O7 Mn2 O2 103.39(19) . . ?
O7 Mn2 O12 92.52(13) . . ?
O2 Mn2 O12 94.38(14) . . ?
O7 Mn2 N6 95.67(18) . . ?
O2 Mn2 N6 157.45(16) . . ?
O12 Mn2 N6 96.74(14) . . ?
O7 Mn2 N5 167.37(18) . . ?
O2 Mn2 N5 88.92(16) . . ?
O12 Mn2 N5 89.29(13) . . ?
N6 Mn2 N5 71.70(15) . . ?
O7 Mn2 O1W 85.76(13) . . ?
O2 Mn2 O1W 86.02(13) . . ?
O12 Mn2 O1W 178.28(13) . . ?
N6 Mn2 O1W 83.45(13) . . ?
N5 Mn2 O1W 92.39(13) . . ?
O2 As1 O3 114.02(18) . . ?
O2 As1 O1 105.3(2) . . ?
O3 As1 O1 108.05(18) . . ?
O2 As1 C1 108.2(2) . . ?
O3 As1 C1 113.37(19) . . ?
O1 As1 C1 107.39(19) . . ?
O7 As2 O9 112.6(2) . . ?
O7 As2 O8 105.3(2) . . ?
O9 As2 O8 110.1(2) . . ?
O7 As2 C7 115.2(2) . . ?
O9 As2 C7 110.59(19) . . ?
O8 As2 C7 102.3(2) . . ?
O4 S1 O6 113.9(3) . . ?
O4 S1 O5 111.7(2) . . ?
O6 S1 O5 112.2(2) . . ?
O4 S1 C2 106.6(2) . . ?
O6 S1 C2 105.8(2) . . ?
O5 S1 C2 105.8(2) . . ?
O11 S2 O10 115.6(3) . . ?
O11 S2 O12 111.0(2) . . ?
O10 S2 O12 112.8(2) . . ?
O11 S2 C8 105.7(2) . . ?
O10 S2 C8 106.1(2) . . ?
O12 S2 C8 104.5(2) . . ?
C13 N1 C17 117.8(5) . . ?
C13 N1 Mn1 123.0(4) . . ?
C17 N1 Mn1 119.1(3) . . ?
C22 N2 C18 117.4(5) . . ?
C22 N2 Mn1 126.0(4) . . ?
C18 N2 Mn1 116.6(3) . . ?
C23 N3 C27 118.6(4) . . ?
C23 N3 Mn1 125.3(3) . . ?
C27 N3 Mn1 115.9(3) . . ?
C32 N4 C28 118.4(4) . . ?
C32 N4 Mn1 124.5(3) . . ?
C28 N4 Mn1 115.2(3) . . ?
C33 N5 C37 118.1(5) . . ?
C33 N5 Mn2 124.2(4) . . ?
C37 N5 Mn2 117.6(3) . . ?
C42 N6 C38 119.0(5) . . ?
C42 N6 Mn2 123.4(4) . . ?
C38 N6 Mn2 117.5(3) . . ?
C2 C1 C6 118.0(5) . . ?
C2 C1 As1 126.6(4) . . ?
C6 C1 As1 115.3(4) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 S1 117.1(4) . . ?
C1 C2 S1 122.8(4) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 120.3(6) . . ?
C5 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
C8 C7 C12 119.4(4) . . ?
C8 C7 As2 126.9(4) . . ?
C12 C7 As2 113.7(4) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 S2 116.5(4) . . ?
C7 C8 S2 123.7(4) . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
N1 C13 C14 122.9(5) . . ?
N1 C13 H13A 118.6 . . ?
C14 C13 H13A 118.6 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
N1 C17 C16 122.4(5) . . ?
N1 C17 C18 114.9(4) . . ?
C16 C17 C18 122.6(5) . . ?
N2 C18 C19 121.9(5) . . ?
N2 C18 C17 116.4(4) . . ?
C19 C18 C17 121.6(5) . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 119.2(5) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 118.1(5) . . ?
C20 C21 H21A 120.9 . . ?
C22 C21 H21A 120.9 . . ?
N2 C22 C21 124.1(5) . . ?
N2 C22 H22A 118.0 . . ?
C21 C22 H22A 118.0 . . ?
N3 C23 C24 122.4(5) . . ?
N3 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C25 C24 C23 118.3(6) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
N3 C27 C26 121.1(5) . . ?
N3 C27 C28 115.7(4) . . ?
C26 C27 C28 123.2(5) . . ?
N4 C28 C29 121.2(5) . . ?
N4 C28 C27 117.4(4) . . ?
C29 C28 C27 121.4(5) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C31 C30 C29 118.7(5) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
N4 C32 C31 122.7(5) . . ?
N4 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
N5 C33 C34 123.5(6) . . ?
N5 C33 H33A 118.3 . . ?
C34 C33 H33A 118.3 . . ?
C33 C34 C35 118.6(6) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
N5 C37 C36 121.1(5) . . ?
N5 C37 C38 115.8(4) . . ?
C36 C37 C38 123.2(5) . . ?
N6 C38 C39 121.0(5) . . ?
N6 C38 C37 116.7(4) . . ?
C39 C38 C37 122.2(5) . . ?
C40 C39 C38 119.1(5) . . ?
C40 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 118.4(5) . . ?
C40 C41 H41A 120.8 . . ?
C42 C41 H41A 120.8 . . ?
N6 C42 C41 122.9(6) . . ?
N6 C42 H42A 118.6 . . ?
C41 C42 H42A 118.6 . . ?
As1 O1 H1A 109.5 . . ?
As1 O2 Mn2 134.7(2) . . ?
As1 O3 Mn1 136.60(19) . . ?
As1 O3 O1W 98.84(17) . . ?
Mn1 O3 O1W 123.57(15) . . ?
S1 O5 Mn1 146.4(2) . . ?
As2 O7 Mn2 142.7(2) . . ?
As2 O8 O9 114.9(2) . 2_455 ?
As2 O8 H8A 109.5 . . ?
O9 O8 H8A 5.4 2_455 . ?
S2 O12 Mn2 130.2(2) . . ?
Mn2 O1W O2W 101.00(15) . . ?
Mn2 O1W O3 98.00(13) . . ?
O2W O1W O3 101.34(18) . . ?
Mn2 O1W H1WA 109.2 . . ?
O2W O1W H1WA 34.0 . . ?
O3 O1W H1WA 67.6 . . ?
Mn2 O1W H1WB 109.4 . . ?
O2W O1W H1WB 140.3 . . ?
O3 O1W H1WB 50.4 . . ?
H1WA O1W H1WB 109.5 . . ?
O1W O2W H2WA 109.0 . . ?
O1W O2W H2WB 109.6 . . ?
H2WA O2W H2WB 109.5 . . ?
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 O3 2.117(3) . ?
Mn1 O5 2.194(3) . ?
Mn1 N1 2.227(4) . ?
Mn1 N4 2.253(4) . ?
Mn1 N2 2.282(4) . ?
Mn1 N3 2.282(4) . ?
Mn2 O7 2.091(4) . ?
Mn2 O2 2.111(4) . ?
Mn2 O12 2.176(3) . ?
Mn2 N6 2.261(4) . ?
Mn2 N5 2.285(4) . ?
Mn2 O1W 2.305(3) . ?
As1 O2 1.639(4) . ?
As1 O3 1.656(3) . ?
As1 O1 1.729(4) . ?
As1 C1 1.916(5) . ?
As2 O7 1.651(3) . ?
As2 O9 1.660(4) . ?
As2 O8 1.717(4) . ?
As2 C7 1.958(5) . ?
S1 O4 1.439(4) . ?
S1 O6 1.447(4) . ?
S1 O5 1.467(3) . ?
S1 C2 1.784(5) . ?
S2 O11 1.439(4) . ?
S2 O10 1.440(4) . ?
S2 O12 1.468(4) . ?
S2 C8 1.789(5) . ?
N1 C13 1.335(6) . ?
N1 C17 1.353(6) . ?
N2 C22 1.329(6) . ?
N2 C18 1.349(6) . ?
N3 C23 1.342(6) . ?
N3 C27 1.344(6) . ?
N4 C32 1.336(6) . ?
N4 C28 1.340(6) . ?
N5 C33 1.331(6) . ?
N5 C37 1.338(6) . ?
N6 C42 1.326(6) . ?
N6 C38 1.351(6) . ?
C1 C2 1.399(7) . ?
C1 C6 1.402(7) . ?
C2 C3 1.388(7) . ?
C3 C4 1.380(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.360(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(7) . ?
C7 C12 1.395(7) . ?
C8 C9 1.385(7) . ?
C9 C10 1.383(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.365(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.381(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.368(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.376(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.502(7) . ?
C18 C19 1.389(7) . ?
C19 C20 1.376(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.373(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.360(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.367(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.390(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.495(7) . ?
C28 C29 1.383(7) . ?
C29 C30 1.376(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.365(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.370(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.370(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.362(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.397(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.474(7) . ?
C38 C39 1.399(7) . ?
C39 C40 1.378(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.369(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.392(8) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
O1 H1A 0.8200 . ?
O3 O1W 2.734(5) . ?
O8 O9 2.557(5) 2_455 ?
O8 H8A 0.8200 . ?
O1W O2W 2.654(6) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8499 . ?
