#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315239.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_4315239
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            'C62 H55 As2 Mn3.5 N10 O18 S2'
_chemical_formula_weight         1634.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 97.189(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.48(3)
_cell_length_b                   14.630(6)
_cell_length_c                   24.14(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0044
_cell_volume                     7176(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55744
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7249
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             3306
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.001294
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         16400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1214P)²+7.7826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                11635
_reflns_number_total             16400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100103k_si_001_10.cif
_cod_data_source_block           10
_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_original_cell_volume        7178(14)
_cod_original_formula_sum        'C62 H55 As2 Mn3.50 N10 O18 S2'
_cod_database_code               4315239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.86480(4) 0.50557(6) 0.41679(4) 0.0457(2) Uani 1 1 d . . .
Mn2 Mn 0.98812(6) 0.56829(7) 0.63066(4) 0.0580(3) Uani 1 1 d . . .
Mn3 Mn 1.0000 0.5000 0.5000 0.0425(3) Uani 1 2 d S . .
Mn4 Mn 0.68759(5) 0.64377(8) 0.54164(4) 0.0610(3) Uani 1 1 d . . .
As1 As 0.84326(3) 0.55022(5) 0.55205(3) 0.0496(2) Uani 1 1 d . . .
As2 As 1.06187(3) 0.68454(4) 0.55099(3) 0.0506(2) Uani 1 1 d . . .
S1 S 0.71218(8) 0.46237(12) 0.45830(7) 0.0550(4) Uani 1 1 d . . .
S2 S 1.0946(3) 0.89083(18) 0.62722(13) 0.1540(19) Uani 1 1 d . . .
N1 N 0.8680(3) 0.6492(4) 0.3822(3) 0.0628(14) Uani 1 1 d . . .
N2 N 0.8471(3) 0.4951(4) 0.3219(2) 0.0597(14) Uani 1 1 d . . .
N3 N 1.0031(3) 0.6203(4) 0.7131(3) 0.0639(15) Uani 1 1 d . . .
N4 N 0.9906(3) 0.4493(4) 0.6802(3) 0.0640(15) Uani 1 1 d . . .
N5 N 0.6821(3) 0.7548(4) 0.4750(3) 0.0661(15) Uani 1 1 d . . .
N6 N 0.5773(3) 0.6687(5) 0.5109(3) 0.0685(16) Uani 1 1 d . . .
N7 N 0.6830(4) 0.7417(6) 0.6140(3) 0.089(2) Uani 1 1 d . . .
N8 N 0.6692(3) 0.5561(6) 0.6177(3) 0.0768(19) Uani 1 1 d . . .
C1 C 0.7995(3) 0.4322(5) 0.5536(3) 0.0558(16) Uani 1 1 d . . .
C2 C 0.7535(3) 0.3957(5) 0.5135(3) 0.0588(16) Uani 1 1 d . . .
C3 C 0.7320(4) 0.3063(6) 0.5180(4) 0.078(2) Uani 1 1 d . . .
H3A H 0.7020 0.2817 0.4898 0.093 Uiso 1 1 calc R . .
C4 C 0.7546(5) 0.2530(6) 0.5643(5) 0.091(3) Uani 1 1 d . . .
H4A H 0.7391 0.1937 0.5676 0.109 Uiso 1 1 calc R . .
C5 C 0.8001(5) 0.2894(7) 0.6049(4) 0.089(3) Uani 1 1 d . . .
H5A H 0.8163 0.2542 0.6357 0.107 Uiso 1 1 calc R . .
C6 C 0.8221(4) 0.3780(6) 0.6003(3) 0.071(2) Uani 1 1 d . . .
H6A H 0.8522 0.4023 0.6285 0.085 Uiso 1 1 calc R . .
C7 C 1.0702(4) 0.8070(4) 0.5221(3) 0.0603(17) Uani 1 1 d . . .
C8 C 1.0855(6) 0.8866(6) 0.5529(4) 0.104(3) Uani 1 1 d . . .
C9 C 1.0912(9) 0.9661(7) 0.5245(6) 0.156(7) Uani 1 1 d . . .
H9A H 1.1017 1.0194 0.5446 0.188 Uiso 1 1 calc R . .
C10 C 1.0821(8) 0.9704(7) 0.4674(6) 0.141(6) Uani 1 1 d . . .
H10A H 1.0846 1.0263 0.4494 0.170 Uiso 1 1 calc R . .
C11 C 1.0696(6) 0.8943(7) 0.4379(4) 0.112(4) Uani 1 1 d . . .
H11A H 1.0645 0.8964 0.3991 0.135 Uiso 1 1 calc R . .
C12 C 1.0641(5) 0.8118(6) 0.4652(4) 0.084(2) Uani 1 1 d . . .
H12A H 1.0561 0.7586 0.4443 0.100 Uiso 1 1 calc R . .
C13 C 0.8863(5) 0.7235(6) 0.4123(5) 0.093(3) Uani 1 1 d . . .
H13A H 0.8981 0.7186 0.4507 0.112 Uiso 1 1 calc R . .
C14 C 0.8879(7) 0.8089(7) 0.3861(8) 0.135(5) Uani 1 1 d . . .
H14A H 0.9014 0.8600 0.4075 0.162 Uiso 1 1 calc R . .
C15 C 0.8701(8) 0.8187(10) 0.3299(9) 0.147(7) Uani 1 1 d . . .
H15A H 0.8703 0.8760 0.3133 0.176 Uiso 1 1 calc R . .
C16 C 0.8522(5) 0.7434(9) 0.2989(6) 0.109(4) Uani 1 1 d . . .
C17 C 0.8357(8) 0.7450(13) 0.2394(7) 0.150(7) Uani 1 1 d . . .
H17A H 0.8318 0.8010 0.2211 0.180 Uiso 1 1 calc R . .
C18 C 0.8260(6) 0.6705(12) 0.2106(6) 0.128(6) Uani 1 1 d . . .
H18A H 0.8171 0.6746 0.1720 0.153 Uiso 1 1 calc R . .
C19 C 0.8286(4) 0.5827(10) 0.2361(4) 0.106(4) Uani 1 1 d . . .
C20 C 0.8204(4) 0.4992(13) 0.2059(4) 0.125(5) Uani 1 1 d . . .
H20A H 0.8106 0.4995 0.1672 0.150 Uiso 1 1 calc R . .
C21 C 0.8272(4) 0.4190(10) 0.2342(4) 0.103(4) Uani 1 1 d . . .
H21A H 0.8232 0.3642 0.2146 0.123 Uiso 1 1 calc R . .
C22 C 0.8402(4) 0.4175(7) 0.2930(3) 0.077(2) Uani 1 1 d . . .
H22A H 0.8440 0.3618 0.3117 0.093 Uiso 1 1 calc R . .
C23 C 0.8416(3) 0.5768(7) 0.2944(3) 0.071(2) Uani 1 1 d . . .
C24 C 0.8539(4) 0.6584(6) 0.3265(3) 0.0677(19) Uani 1 1 d . . .
C25 C 1.0113(5) 0.7082(6) 0.7280(4) 0.084(2) Uani 1 1 d . . .
H25A H 1.0079 0.7531 0.7005 0.100 Uiso 1 1 calc R . .
C26 C 1.0247(6) 0.7335(8) 0.7841(4) 0.106(3) Uani 1 1 d . . .
H26A H 1.0297 0.7949 0.7937 0.128 Uiso 1 1 calc R . .
C27 C 1.0305(6) 0.6684(8) 0.8247(4) 0.101(3) Uani 1 1 d . . .
H27A H 1.0401 0.6856 0.8619 0.121 Uiso 1 1 calc R . .
C28 C 1.0224(4) 0.5773(7) 0.8111(3) 0.081(2) Uani 1 1 d . . .
C29 C 1.0284(5) 0.5035(8) 0.8503(4) 0.096(3) Uani 1 1 d . . .
H29A H 1.0392 0.5155 0.8882 0.115 Uiso 1 1 calc R . .
C30 C 1.0181(5) 0.4153(8) 0.8322(4) 0.095(3) Uani 1 1 d . . .
H30A H 1.0212 0.3687 0.8585 0.114 Uiso 1 1 calc R . .
C31 C 1.0035(4) 0.3928(7) 0.7767(4) 0.075(2) Uani 1 1 d . . .
C32 C 0.9940(5) 0.3026(7) 0.7537(5) 0.096(3) Uani 1 1 d . . .
H32A H 0.9957 0.2523 0.7774 0.116 Uiso 1 1 calc R . .
C33 C 0.9824(5) 0.2904(7) 0.6967(5) 0.099(3) Uani 1 1 d . . .
H33A H 0.9747 0.2320 0.6820 0.118 Uiso 1 1 calc R . .
C34 C 0.9824(4) 0.3634(6) 0.6620(4) 0.083(3) Uani 1 1 d . . .
H34A H 0.9763 0.3530 0.6237 0.099 Uiso 1 1 calc R . .
C35 C 1.0005(3) 0.4644(5) 0.7368(3) 0.0628(18) Uani 1 1 d . . .
C36 C 1.0077(3) 0.5567(6) 0.7543(3) 0.0642(18) Uani 1 1 d . . .
C37 C 0.7342(5) 0.7952(6) 0.4582(4) 0.082(2) Uani 1 1 d . . .
H37A H 0.7760 0.7805 0.4755 0.099 Uiso 1 1 calc R . .
C38 C 0.7273(5) 0.8606(7) 0.4145(5) 0.094(3) Uani 1 1 d . . .
H38A H 0.7646 0.8871 0.4029 0.113 Uiso 1 1 calc R . .
C39 C 0.6678(6) 0.8842(6) 0.3899(4) 0.094(3) Uani 1 1 d . . .
H39A H 0.6635 0.9270 0.3611 0.113 Uiso 1 1 calc R . .
C40 C 0.6107(5) 0.8434(5) 0.4080(3) 0.072(2) Uani 1 1 d . . .
C41 C 0.5448(6) 0.8647(7) 0.3850(4) 0.095(3) Uani 1 1 d . . .
H41A H 0.5374 0.9077 0.3565 0.115 Uiso 1 1 calc R . .
C42 C 0.4932(5) 0.8236(7) 0.4038(4) 0.085(3) Uani 1 1 d . . .
H42A H 0.4507 0.8388 0.3883 0.102 Uiso 1 1 calc R . .
C43 C 0.5025(4) 0.7573(6) 0.4471(3) 0.072(2) Uani 1 1 d . . .
C44 C 0.4503(4) 0.7112(8) 0.4659(4) 0.093(3) Uani 1 1 d . . .
H44A H 0.4075 0.7251 0.4509 0.112 Uiso 1 1 calc R . .
C45 C 0.4613(5) 0.6450(9) 0.5067(5) 0.106(3) Uani 1 1 d . . .
H45A H 0.4268 0.6137 0.5198 0.127 Uiso 1 1 calc R . .
C46 C 0.5265(4) 0.6272(7) 0.5273(4) 0.089(3) Uani 1 1 d . . .
H46A H 0.5347 0.5826 0.5547 0.107 Uiso 1 1 calc R . .
C47 C 0.5659(4) 0.7341(5) 0.4703(3) 0.0612(17) Uani 1 1 d . . .
C48 C 0.6213(4) 0.7788(5) 0.4510(3) 0.0634(18) Uani 1 1 d . . .
C49 C 0.6877(7) 0.8296(8) 0.6115(5) 0.118(4) Uani 1 1 d . . .
H49A H 0.6951 0.8556 0.5776 0.142 Uiso 1 1 calc R . .
C50 C 0.6822(9) 0.8889(12) 0.6573(7) 0.171(7) Uani 1 1 d . . .
H50A H 0.6839 0.9520 0.6534 0.205 Uiso 1 1 calc R . .
C51 C 0.6743(8) 0.8485(16) 0.7079(7) 0.172(8) Uani 1 1 d . . .
H51A H 0.6721 0.8847 0.7393 0.207 Uiso 1 1 calc R . .
C52 C 0.6693(6) 0.7508(13) 0.7122(4) 0.125(5) Uani 1 1 d . . .
C53 C 0.6635(8) 0.7037(17) 0.7640(6) 0.159(9) Uani 1 1 d . . .
H53A H 0.6611 0.7373 0.7964 0.191 Uiso 1 1 calc R . .
C54 C 0.6617(8) 0.6136(18) 0.7660(6) 0.162(9) Uani 1 1 d . . .
H54A H 0.6591 0.5847 0.8000 0.194 Uiso 1 1 calc R . .
C55 C 0.6637(4) 0.5601(12) 0.7173(4) 0.109(4) Uani 1 1 d . . .
C56 C 0.6607(5) 0.4628(14) 0.7161(6) 0.135(6) Uani 1 1 d . . .
H56A H 0.6585 0.4311 0.7492 0.162 Uiso 1 1 calc R . .
C57 C 0.6609(5) 0.4158(10) 0.6684(5) 0.118(4) Uani 1 1 d . . .
H57A H 0.6579 0.3524 0.6677 0.142 Uiso 1 1 calc R . .
C58 C 0.6658(5) 0.4661(8) 0.6196(4) 0.097(3) Uani 1 1 d . . .
H58A H 0.6668 0.4339 0.5864 0.117 Uiso 1 1 calc R . .
C59 C 0.6687(3) 0.6034(9) 0.6652(3) 0.083(3) Uani 1 1 d . . .
C60 C 0.6720(4) 0.6992(9) 0.6640(3) 0.089(3) Uani 1 1 d . . .
O1 O 0.8894(2) 0.5600(4) 0.61419(17) 0.0628(12) Uani 1 1 d . . .
O2 O 0.7881(2) 0.6347(3) 0.5438(2) 0.0594(11) Uani 1 1 d . . .
O3 O 0.8926(2) 0.5494(3) 0.50139(16) 0.0467(9) Uani 1 1 d . . .
O4 O 0.6695(2) 0.5224(4) 0.4865(2) 0.0637(12) Uani 1 1 d . . .
O5 O 0.7615(2) 0.5151(3) 0.43341(19) 0.0580(11) Uani 1 1 d . . .
O6 O 0.6751(3) 0.4007(4) 0.4204(2) 0.0710(13) Uani 1 1 d . . .
O7 O 1.0278(2) 0.6256(3) 0.49407(17) 0.0499(10) Uani 1 1 d . . .
O8 O 1.1339(2) 0.6378(3) 0.57605(19) 0.0557(11) Uani 1 1 d . . .
O9 O 1.0067(2) 0.6844(3) 0.59864(19) 0.0597(11) Uani 1 1 d . . .
O10 O 1.1424(11) 0.9629(6) 0.6408(5) 0.285(11) Uani 1 1 d . . .
O11 O 1.1187(4) 0.8052(4) 0.6470(3) 0.104(2) Uani 1 1 d . . .
O12 O 1.0296(10) 0.9088(12) 0.6412(5) 0.288(12) Uani 1 1 d . . .
O13 O 1.02651(19) 0.4992(3) 0.57816(16) 0.0463(9) Uani 1 1 d . . .
O1W O 0.7516(5) 0.2621(6) 0.3700(4) 0.145(3) Uani 1 1 d . . .
H1WB H 0.7297 0.3026 0.3849 0.217 Uiso 1 1 d R . .
H1WA H 0.7256 0.2290 0.3483 0.217 Uiso 1 1 d R . .
O2W O 0.8775(5) 0.7875(6) 0.5701(5) 0.159(4) Uani 1 1 d . . .
H2WA H 0.9135 0.7588 0.5778 0.239 Uiso 1 1 d R . .
H2WB H 0.8599 0.7955 0.5998 0.239 Uiso 1 1 d R . .
O3W O 0.7417(17) 0.981(2) 0.2815(13) 0.246(14) Uiso 0.50 1 d P . .
O4W O 0.5869(14) 1.0178(19) 0.2738(12) 0.208(10) Uiso 0.50 1 d P . .
O5W O 0.8935(12) 0.9040(17) 0.6589(11) 0.187(9) Uiso 0.50 1 d P . .
O6W O 0.6762(7) 0.1585(10) 0.7249(7) 0.109(4) Uiso 0.50 1 d P . .
O6W' O 0.6641(13) 0.1568(18) 0.6684(12) 0.196(9) Uiso 0.50 1 d P . .
O7W O 0.675(2) 1.152(3) 0.2785(19) 0.314(19) Uiso 0.50 1 d P . .
N11 N 0.3528(8) 0.9891(10) 0.4817(6) 0.133(7) Uiso 0.50 1 d PG . .
C61 C 0.2978(6) 0.9547(15) 0.5031(9) 0.212(17) Uiso 0.50 1 d PG . .
C62 C 0.3056(8) 0.8994(15) 0.5503(9) 0.169(12) Uiso 0.50 1 d PG . .
C63 C 0.3683(10) 0.8785(12) 0.5761(7) 0.161(11) Uiso 0.50 1 d PG . .
C64 C 0.4233(7) 0.9130(9) 0.5547(6) 0.160(6) Uiso 1 1 d G . .
C65 C 0.4155(6) 0.9683(9) 0.5075(6) 0.154(5) Uiso 1 1 d G . .
C66 C 0.4690(6) 1.0088(10) 0.4862(6) 0.129(4) Uiso 1 1 d . . .
C67 C 0.4893(10) 0.9004(13) 0.5797(8) 0.179(7) Uiso 1 1 d . . .
N12 N 0.4575(8) 1.0630(10) 0.4390(7) 0.170(5) Uiso 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'
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
O8 Mn1 O3 102.70(17) 3_766 . ?
O8 Mn1 O5 92.94(18) 3_766 . ?
O3 Mn1 O5 87.38(17) . . ?
O8 Mn1 O13 87.78(16) 3_766 3_766 ?
O3 Mn1 O13 79.18(15) . 3_766 ?
O5 Mn1 O13 166.35(16) . 3_766 ?
O8 Mn1 N1 162.6(2) 3_766 . ?
O3 Mn1 N1 93.3(2) . . ?
O5 Mn1 N1 94.7(2) . . ?
O13 Mn1 N1 88.51(19) 3_766 . ?
O8 Mn1 N2 90.8(2) 3_766 . ?
O3 Mn1 N2 164.9(2) . . ?
O5 Mn1 N2 98.70(19) . . ?
O13 Mn1 N2 94.92(17) 3_766 . ?
N1 Mn1 N2 72.6(2) . . ?
O8 Mn1 Mn3 85.52(12) 3_766 . ?
O3 Mn1 Mn3 46.21(11) . . ?
O5 Mn1 Mn3 131.24(14) . . ?
O13 Mn1 Mn3 35.22(11) 3_766 . ?
N1 Mn1 Mn3 101.02(16) . . ?
N2 Mn1 Mn3 130.03(15) . . ?
O13 Mn2 O9 94.80(19) . . ?
O13 Mn2 O1 109.30(19) . . ?
O9 Mn2 O1 102.6(2) . . ?
O13 Mn2 N4 87.5(2) . . ?
O9 Mn2 N4 164.7(2) . . ?
O1 Mn2 N4 90.8(2) . . ?
O13 Mn2 N3 143.9(2) . . ?
O9 Mn2 N3 92.7(2) . . ?
O1 Mn2 N3 103.3(2) . . ?
N4 Mn2 N3 76.9(2) . . ?
O13 Mn3 O13 180.000(1) . 3_766 ?
O13 Mn3 O7 88.33(17) . 3_766 ?
O13 Mn3 O7 91.67(17) 3_766 3_766 ?
O13 Mn3 O7 91.67(17) . . ?
O13 Mn3 O7 88.33(17) 3_766 . ?
O7 Mn3 O7 180.0(2) 3_766 . ?
O13 Mn3 O3 98.13(15) . . ?
O13 Mn3 O3 81.87(15) 3_766 . ?
O7 Mn3 O3 90.32(17) 3_766 . ?
O7 Mn3 O3 89.68(17) . . ?
O13 Mn3 O3 81.87(15) . 3_766 ?
O13 Mn3 O3 98.13(15) 3_766 3_766 ?
O7 Mn3 O3 89.68(17) 3_766 3_766 ?
O7 Mn3 O3 90.32(17) . 3_766 ?
O3 Mn3 O3 180.00(18) . 3_766 ?
O13 Mn3 Mn1 42.34(12) . 3_766 ?
O13 Mn3 Mn1 137.66(12) 3_766 3_766 ?
O7 Mn3 Mn1 99.71(13) 3_766 3_766 ?
O7 Mn3 Mn1 80.29(13) . 3_766 ?
O3 Mn3 Mn1 138.07(11) . 3_766 ?
O3 Mn3 Mn1 41.93(11) 3_766 3_766 ?
O13 Mn3 Mn1 137.66(12) . . ?
O13 Mn3 Mn1 42.34(12) 3_766 . ?
O7 Mn3 Mn1 80.29(13) 3_766 . ?
O7 Mn3 Mn1 99.71(13) . . ?
O3 Mn3 Mn1 41.93(11) . . ?
O3 Mn3 Mn1 138.07(11) 3_766 . ?
Mn1 Mn3 Mn1 180.0 3_766 . ?
O2 Mn4 O4 93.14(18) . . ?
O2 Mn4 N7 99.1(2) . . ?
O4 Mn4 N7 161.0(3) . . ?
O2 Mn4 N5 91.4(2) . . ?
O4 Mn4 N5 99.0(2) . . ?
N7 Mn4 N5 95.2(3) . . ?
O2 Mn4 N8 101.9(2) . . ?
O4 Mn4 N8 90.0(3) . . ?
N7 Mn4 N8 73.3(3) . . ?
N5 Mn4 N8 163.5(2) . . ?
O2 Mn4 N6 162.0(2) . . ?
O4 Mn4 N6 81.5(2) . . ?
N7 Mn4 N6 90.8(3) . . ?
N5 Mn4 N6 72.7(2) . . ?
N8 Mn4 N6 95.3(2) . . ?
O2 As1 O1 109.9(2) . . ?
O2 As1 O3 112.2(2) . . ?
O1 As1 O3 109.2(2) . . ?
O2 As1 C1 110.6(3) . . ?
O1 As1 C1 105.5(3) . . ?
O3 As1 C1 109.1(2) . . ?
O8 As2 O7 109.9(2) . . ?
O8 As2 O9 112.6(2) . . ?
O7 As2 O9 107.8(2) . . ?
O8 As2 C7 113.3(3) . . ?
O7 As2 C7 103.0(3) . . ?
O9 As2 C7 109.8(3) . . ?
O6 S1 O5 114.1(3) . . ?
O6 S1 O4 112.0(3) . . ?
O5 S1 O4 111.0(3) . . ?
O6 S1 C2 107.3(3) . . ?
O5 S1 C2 108.0(3) . . ?
O4 S1 C2 103.7(3) . . ?
O11 S2 O12 112.2(9) . . ?
O11 S2 O10 112.0(8) . . ?
O12 S2 O10 115.7(11) . . ?
O11 S2 C8 107.4(4) . . ?
O12 S2 C8 105.0(7) . . ?
O10 S2 C8 103.6(7) . . ?
C13 N1 C24 118.2(8) . . ?
C13 N1 Mn1 125.1(6) . . ?
C24 N1 Mn1 116.6(5) . . ?
C22 N2 C23 119.7(7) . . ?
C22 N2 Mn1 125.2(6) . . ?
C23 N2 Mn1 115.0(5) . . ?
C25 N3 C36 117.8(7) . . ?
C25 N3 Mn2 126.6(6) . . ?
C36 N3 Mn2 115.5(5) . . ?
C34 N4 C35 118.3(7) . . ?
C34 N4 Mn2 126.7(6) . . ?
C35 N4 Mn2 115.0(5) . . ?
C37 N5 C48 119.2(7) . . ?
C37 N5 Mn4 124.3(6) . . ?
C48 N5 Mn4 116.6(5) . . ?
C46 N6 C47 118.1(7) . . ?
C46 N6 Mn4 127.6(6) . . ?
C47 N6 Mn4 114.3(5) . . ?
C49 N7 C60 120.3(9) . . ?
C49 N7 Mn4 125.5(7) . . ?
C60 N7 Mn4 114.1(7) . . ?
C58 N8 C59 118.7(8) . . ?
C58 N8 Mn4 126.6(6) . . ?
C59 N8 Mn4 114.3(7) . . ?
C2 C1 C6 118.3(7) . . ?
C2 C1 As1 127.5(5) . . ?
C6 C1 As1 114.1(6) . . ?
C1 C2 C3 120.6(7) . . ?
C1 C2 S1 122.4(6) . . ?
C3 C2 S1 116.7(6) . . ?
C2 C3 C4 120.9(8) . . ?
C5 C4 C3 118.9(8) . . ?
C4 C5 C6 120.3(8) . . ?
C5 C6 C1 121.0(8) . . ?
C12 C7 C8 118.6(7) . . ?
C12 C7 As2 114.1(5) . . ?
C8 C7 As2 127.1(6) . . ?
C9 C8 C7 118.2(9) . . ?
C9 C8 S2 118.2(8) . . ?
C7 C8 S2 123.6(7) . . ?
C8 C9 C10 122.4(10) . . ?
C11 C10 C9 119.7(10) . . ?
C10 C11 C12 119.6(10) . . ?
C7 C12 C11 121.4(8) . . ?
N1 C13 C14 120.1(11) . . ?
C15 C14 C13 121.5(13) . . ?
C16 C15 C14 118.8(11) . . ?
C15 C16 C24 117.9(12) . . ?
C15 C16 C17 123.6(13) . . ?
C24 C16 C17 118.4(14) . . ?
C18 C17 C16 121.8(14) . . ?
C17 C18 C19 122.2(13) . . ?
C23 C19 C20 117.3(11) . . ?
C23 C19 C18 118.7(13) . . ?
C20 C19 C18 124.0(11) . . ?
C21 C20 C19 119.1(9) . . ?
C20 C21 C22 121.1(11) . . ?
N2 C22 C21 120.5(10) . . ?
N2 C23 C19 122.4(10) . . ?
N2 C23 C24 118.0(6) . . ?
C19 C23 C24 119.5(9) . . ?
N1 C24 C16 123.3(10) . . ?
N1 C24 C23 117.4(7) . . ?
C16 C24 C23 119.3(9) . . ?
N3 C25 C26 121.2(9) . . ?
C27 C26 C25 120.0(10) . . ?
C26 C27 C28 120.6(9) . . ?
C27 C28 C36 116.5(9) . . ?
C27 C28 C29 125.0(9) . . ?
C36 C28 C29 118.4(9) . . ?
C30 C29 C28 120.1(9) . . ?
C29 C30 C31 122.9(10) . . ?
C30 C31 C35 118.0(9) . . ?
C30 C31 C32 126.9(9) . . ?
C35 C31 C32 115.0(8) . . ?
C33 C32 C31 120.3(9) . . ?
C34 C33 C32 120.0(10) . . ?
N4 C34 C33 123.2(9) . . ?
N4 C35 C36 116.5(7) . . ?
N4 C35 C31 123.1(8) . . ?
C36 C35 C31 120.4(8) . . ?
N3 C36 C28 123.8(8) . . ?
N3 C36 C35 116.1(7) . . ?
C28 C36 C35 120.0(8) . . ?
N5 C37 C38 121.3(9) . . ?
C39 C38 C37 120.5(9) . . ?
C38 C39 C40 119.5(9) . . ?
C48 C40 C39 116.9(8) . . ?
C48 C40 C41 119.0(9) . . ?
C39 C40 C41 124.1(9) . . ?
C42 C41 C40 121.2(9) . . ?
C41 C42 C43 121.0(9) . . ?
C44 C43 C47 118.0(8) . . ?
C44 C43 C42 122.4(8) . . ?
C47 C43 C42 119.6(8) . . ?
C45 C44 C43 120.8(8) . . ?
C44 C45 C46 116.7(9) . . ?
N6 C46 C45 124.8(9) . . ?
N6 C47 C43 121.7(7) . . ?
N6 C47 C48 118.6(6) . . ?
C43 C47 C48 119.7(7) . . ?
N5 C48 C40 122.7(7) . . ?
N5 C48 C47 117.9(7) . . ?
C40 C48 C47 119.5(7) . . ?
N7 C49 C50 123.9(13) . . ?
C51 C50 C49 117.1(16) . . ?
C50 C51 C52 120.4(13) . . ?
C60 C52 C51 117.8(13) . . ?
C60 C52 C53 118.6(17) . . ?
C51 C52 C53 123.5(15) . . ?
C54 C53 C52 120.9(17) . . ?
C53 C54 C55 121.2(17) . . ?
C54 C55 C56 124.3(14) . . ?
C54 C55 C59 120.0(16) . . ?
C56 C55 C59 115.7(11) . . ?
C57 C56 C55 121.7(11) . . ?
C56 C57 C58 117.4(14) . . ?
N8 C58 C57 124.2(12) . . ?
N8 C59 C60 119.5(8) . . ?
N8 C59 C55 122.3(12) . . ?
C60 C59 C55 118.1(10) . . ?
C52 C60 N7 120.4(12) . . ?
C52 C60 C59 121.1(11) . . ?
N7 C60 C59 118.3(8) . . ?
As1 O1 Mn2 128.4(3) . . ?
As1 O2 Mn4 135.3(3) . . ?
As1 O3 Mn1 125.6(2) . . ?
As1 O3 Mn3 132.1(2) . . ?
Mn1 O3 Mn3 91.86(15) . . ?
S1 O4 Mn4 133.9(3) . . ?
S1 O5 Mn1 140.4(3) . . ?
As2 O7 Mn3 121.2(2) . . ?
As2 O8 Mn1 116.1(2) . 3_766 ?
As2 O9 Mn2 116.9(2) . . ?
Mn2 O13 Mn3 125.4(2) . . ?
Mn2 O13 Mn1 119.0(2) . 3_766 ?
Mn3 O13 Mn1 102.44(17) . 3_766 ?
C61 N11 C65 120.0 . . ?
C62 C61 N11 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C67 115.3(15) . . ?
C63 C64 C67 124.6(15) . . ?
C64 C65 N11 120.0 . . ?
C64 C65 C66 122.3(13) . . ?
N11 C65 C66 117.6(13) . . ?
C66 C66 N12 123.6(18) 3_676 . ?
C66 C66 C65 117.3(18) 3_676 . ?
N12 C66 C65 119.1(13) . . ?
N12 C67 C64 125.2(18) 3_676 . ?
C67 N12 C66 116.3(15) 3_676 . ?
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 O8 2.105(4) 3_766 ?
Mn1 O3 2.148(4) . ?
Mn1 O5 2.207(6) . ?
Mn1 O13 2.216(5) 3_766 ?
Mn1 N1 2.265(6) . ?
Mn1 N2 2.280(6) . ?
Mn1 Mn3 3.212(4) . ?
Mn2 O13 1.870(4) . ?
Mn2 O9 1.924(5) . ?
Mn2 O1 2.016(6) . ?
Mn2 N4 2.108(6) . ?
Mn2 N3 2.117(6) . ?
Mn3 O13 1.897(4) . ?
Mn3 O13 1.897(4) 3_766 ?
Mn3 O7 1.934(4) 3_766 ?
Mn3 O7 1.934(4) . ?
Mn3 O3 2.320(5) . ?
Mn3 O3 2.320(5) 3_766 ?
Mn3 Mn1 3.212(4) 3_766 ?
Mn4 O2 2.058(6) . ?
Mn4 O4 2.221(5) . ?
Mn4 N7 2.270(8) . ?
Mn4 N5 2.280(7) . ?
Mn4 N8 2.309(7) . ?
Mn4 N6 2.317(7) . ?
As1 O2 1.669(4) . ?
As1 O1 1.676(5) . ?
As1 O3 1.681(4) . ?
As1 C1 1.948(7) . ?
As2 O8 1.669(5) . ?
As2 O7 1.697(4) . ?
As2 O9 1.710(5) . ?
As2 C7 1.938(7) . ?
S1 O6 1.433(5) . ?
S1 O5 1.460(5) . ?
S1 O4 1.466(5) . ?
S1 C2 1.779(7) . ?
S2 O11 1.408(7) . ?
S2 O12 1.438(18) . ?
S2 O10 1.447(14) . ?
S2 C8 1.782(10) . ?
N1 C13 1.334(11) . ?
N1 C24 1.348(9) . ?
N2 C22 1.332(10) . ?
N2 C23 1.365(10) . ?
N3 C25 1.339(10) . ?
N3 C36 1.357(10) . ?
N4 C34 1.336(10) . ?
N4 C35 1.374(10) . ?
N5 C37 1.325(10) . ?
N5 C48 1.353(10) . ?
N6 C46 1.308(10) . ?
N6 C47 1.370(9) . ?
N7 C49 1.291(13) . ?
N7 C60 1.401(12) . ?
N8 C58 1.320(12) . ?
N8 C59 1.341(11) . ?
C1 C2 1.371(10) . ?
C1 C6 1.409(10) . ?
C2 C3 1.389(10) . ?
C3 C4 1.393(12) . ?
C4 C5 1.375(13) . ?
C5 C6 1.381(12) . ?
C7 C12 1.365(11) . ?
C7 C8 1.396(11) . ?
C8 C9 1.363(14) . ?
C9 C10 1.368(16) . ?
C10 C11 1.330(15) . ?
C11 C12 1.387(12) . ?
C13 C14 1.403(15) . ?
C14 C15 1.37(2) . ?
C15 C16 1.36(2) . ?
C16 C24 1.409(12) . ?
C16 C17 1.43(2) . ?
C17 C18 1.29(2) . ?
C18 C19 1.423(18) . ?
C19 C23 1.401(11) . ?
C19 C20 1.422(18) . ?
C20 C21 1.356(18) . ?
C21 C22 1.411(12) . ?
C23 C24 1.428(12) . ?
C25 C26 1.397(12) . ?
C26 C27 1.361(15) . ?
C27 C28 1.378(13) . ?
C28 C36 1.399(11) . ?
C28 C29 1.431(13) . ?
C29 C30 1.370(15) . ?
C30 C31 1.375(13) . ?
C31 C35 1.420(11) . ?
C31 C32 1.435(14) . ?
C32 C33 1.379(14) . ?
C33 C34 1.357(14) . ?
C35 C36 1.417(11) . ?
C37 C38 1.418(13) . ?
C38 C39 1.333(14) . ?
C39 C40 1.429(13) . ?
C40 C48 1.402(10) . ?
C40 C41 1.429(13) . ?
C41 C42 1.343(14) . ?
C42 C43 1.421(12) . ?
C43 C44 1.386(13) . ?
C43 C47 1.391(10) . ?
C44 C45 1.380(14) . ?
C45 C46 1.391(13) . ?
C47 C48 1.436(11) . ?
C49 C50 1.421(16) . ?
C50 C51 1.39(2) . ?
C51 C52 1.44(2) . ?
C52 C60 1.395(14) . ?
C52 C53 1.45(2) . ?
C53 C54 1.32(2) . ?
C54 C55 1.42(2) . ?
C55 C56 1.424(19) . ?
C55 C59 1.425(13) . ?
C56 C57 1.343(19) . ?
C57 C58 1.403(13) . ?
C59 C60 1.403(14) . ?
O8 Mn1 2.105(4) 3_766 ?
O13 Mn1 2.216(5) 3_766 ?
O3W O3W 1.60(6) 2_655 ?
O6W O6W' 1.35(3) . ?
N11 C61 1.3900 . ?
N11 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C64 C67 1.42(2) . ?
C65 C66 1.399(17) . ?
C66 C66 1.38(2) 3_676 ?
C66 N12 1.385(18) . ?
C67 N12 1.34(2) 3_676 ?
N12 C67 1.34(2) 3_676 ?
