#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033193.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_7033193
loop_
_publ_author_name
'Fuller, Rebecca O.'
'Koutsantonis, George A.'
'Lozić, Ivan'
'Ogden, Mark I.'
'Skelton, Brian W.'
_publ_section_title
;
 Manganese-calcium clusters supported by calixarenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2132
_journal_page_last               2137
_journal_paper_doi               10.1039/c4dt02952f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C98 H136 Mn4 O15 S5, C2 H6 O S, 6(C H4 O)'
_chemical_formula_sum            'C106 H166 Mn4 O22 S6'
_chemical_formula_weight         2204.51
_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_date             2014-01-13T21:39:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.436(3)
_cell_angle_beta                 107.941(3)
_cell_angle_gamma                91.075(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6063(5)
_cell_length_b                   12.8277(4)
_cell_length_c                   19.4569(7)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7417
_cell_measurement_theta_min      3.6117
_cell_volume                     2834.38(19)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0314131987
_diffrn_orient_matrix_UB_12      -0.0165454726
_diffrn_orient_matrix_UB_13      0.0203582799
_diffrn_orient_matrix_UB_21      0.0210885385
_diffrn_orient_matrix_UB_22      -0.051676458
_diffrn_orient_matrix_UB_23      -0.0068735252
_diffrn_orient_matrix_UB_31      0.0460119268
_diffrn_orient_matrix_UB_32      0.0216155183
_diffrn_orient_matrix_UB_33      0.0343271301
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27951
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
      

;
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         15454
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                8795
_reflns_number_total             15454
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt02952f2.cif
_cod_data_source_block           gk258e
_cod_depositor_comments
'Adding full bibliography for 7033192--7033199.cif.'
_cod_original_cell_volume        2834.38(18)
_cod_database_code               7033193
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 0.30998(4) 0.54434(4) 0.39292(3) 0.01745(13) Uani 1 1 d . . .
Mn2 Mn 0.55859(4) 0.62361(4) 0.52174(3) 0.01687(13) Uani 1 1 d . . .
O11 O 0.45516(18) 0.61267(17) 0.40250(12) 0.0171(5) Uani 1 1 d . B .
C11 C 0.4756(3) 0.6329(3) 0.34305(18) 0.0179(7) Uani 1 1 d . . .
C12 C 0.5197(3) 0.5548(3) 0.29518(18) 0.0173(6) Uani 1 1 d . B .
C13 C 0.5455(3) 0.5815(3) 0.23708(19) 0.0206(7) Uani 1 1 d . . .
H13 H 0.5751 0.5284 0.2045 0.025 Uiso 1 1 calc R B .
C14 C 0.5298(3) 0.6828(3) 0.2248(2) 0.0240(7) Uani 1 1 d . B .
C141 C 0.5641(3) 0.7112(3) 0.1631(2) 0.0314(9) Uani 1 1 d . . .
C142 C 0.6899(5) 0.7369(6) 0.1898(4) 0.087(2) Uani 1 1 d U B .
H14A H 0.7248 0.674 0.2017 0.13 Uiso 1 1 calc R . .
H14B H 0.714 0.8018 0.2357 0.13 Uiso 1 1 calc R . .
H14C H 0.713 0.7517 0.1496 0.13 Uiso 1 1 calc R . .
C143 C 0.5332(6) 0.6111(4) 0.0892(3) 0.0665(16) Uani 1 1 d U B .
H14D H 0.5633 0.5466 0.1015 0.1 Uiso 1 1 calc R . .
H14E H 0.5653 0.6276 0.0532 0.1 Uiso 1 1 calc R . .
H14F H 0.4512 0.5958 0.0661 0.1 Uiso 1 1 calc R . .
C144 C 0.5004(5) 0.7966(4) 0.1372(3) 0.0609(15) Uani 1 1 d U B .
H14G H 0.4198 0.7756 0.1242 0.091 Uiso 1 1 calc R . .
H14H H 0.5159 0.803 0.0921 0.091 Uiso 1 1 calc R . .
H14I H 0.5237 0.8675 0.1781 0.091 Uiso 1 1 calc R . .
C15 C 0.4833(3) 0.7571(3) 0.2725(2) 0.0228(7) Uani 1 1 d . . .
H15 H 0.4709 0.8263 0.2651 0.027 Uiso 1 1 calc R B .
C16 C 0.4539(3) 0.7346(3) 0.33098(19) 0.0195(7) Uani 1 1 d . B .
C1 C 0.3968(3) 0.8146(3) 0.37795(19) 0.0196(7) Uani 1 1 d . . .
H1A H 0.4223 0.8906 0.3826 0.024 Uiso 1 1 calc R B .
H1B H 0.4187 0.8085 0.4299 0.024 Uiso 1 1 calc R . .
O21 O 0.36605(19) 0.40227(18) 0.36673(13) 0.0193(5) Uani 1 1 d . . .
C21 C 0.3527(3) 0.3418(3) 0.29381(19) 0.0201(7) Uani 1 1 d . . .
C22 C 0.2566(3) 0.2648(3) 0.25135(19) 0.0205(7) Uani 1 1 d . B .
C23 C 0.2463(3) 0.2007(3) 0.17753(19) 0.0212(7) Uani 1 1 d . . .
H23 H 0.1813 0.1488 0.1489 0.025 Uiso 1 1 calc R B .
C24 C 0.3265(3) 0.2093(3) 0.14382(19) 0.0214(7) Uani 1 1 d . B .
C241 C 0.3176(3) 0.1323(3) 0.0636(2) 0.0267(8) Uani 1 1 d . . .
C242 C 0.2014(3) 0.0667(3) 0.0210(2) 0.0309(9) Uani 1 1 d . B .
H24A H 0.1886 0.0159 0.0473 0.046 Uiso 1 1 calc R . .
H24B H 0.1969 0.0248 -0.0312 0.046 Uiso 1 1 calc R . .
H24C H 0.1441 0.1174 0.0196 0.046 Uiso 1 1 calc R . .
C243 C 0.3402(4) 0.1999(4) 0.0152(2) 0.0507(13) Uani 1 1 d . B .
H24D H 0.3368 0.1501 -0.0348 0.076 Uiso 1 1 calc R . .
H24E H 0.4148 0.2423 0.041 0.076 Uiso 1 1 calc R . .
H24F H 0.2832 0.2503 0.0087 0.076 Uiso 1 1 calc R . .
C244 C 0.4049(4) 0.0513(4) 0.0722(3) 0.0512(13) Uani 1 1 d . B .
H24G H 0.3913 0.0093 0.1039 0.077 Uiso 1 1 calc R . .
H24H H 0.4805 0.0922 0.0965 0.077 Uiso 1 1 calc R . .
H24I H 0.3988 0.0007 0.0218 0.077 Uiso 1 1 calc R . .
C25 C 0.4200(3) 0.2882(3) 0.18708(19) 0.0214(7) Uani 1 1 d . . .
H25 H 0.4759 0.2962 0.165 0.026 Uiso 1 1 calc R B .
C26 C 0.4348(3) 0.3553(3) 0.2606(2) 0.0197(7) Uani 1 1 d . B .
C2 C 0.5359(3) 0.4413(3) 0.30415(19) 0.0197(7) Uani 1 1 d . . .
H2A H 0.5997 0.4146 0.2871 0.024 Uiso 1 1 calc R B .
H2B H 0.5567 0.4491 0.359 0.024 Uiso 1 1 calc R . .
O31 O 0.17071(19) 0.47270(18) 0.38654(13) 0.0186(5) Uani 1 1 d . B .
C31 C 0.0857(3) 0.4391(3) 0.31949(19) 0.0206(7) Uani 1 1 d . . .
C32 C 0.0059(3) 0.5104(3) 0.30053(19) 0.0209(7) Uani 1 1 d . B .
C33 C -0.0840(3) 0.4707(3) 0.2330(2) 0.0350(9) Uani 1 1 d . . .
H33 H -0.1392 0.5178 0.2212 0.042 Uiso 1 1 calc R B .
C34 C -0.0969(3) 0.3653(4) 0.1818(3) 0.0514(14) Uani 1 1 d . A .
C341 C -0.1885(6) 0.3432(6) 0.0995(4) 0.0323(15) Uani 0.567(6) 1 d PD A 1
C342 C -0.2998(9) 0.3293(10) 0.1142(8) 0.056(3) Uani 0.567(6) 1 d PD A 1
H34A H -0.3625 0.3169 0.0668 0.085 Uiso 0.567(6) 1 calc PR A 1
H34B H -0.3064 0.396 0.1529 0.085 Uiso 0.567(6) 1 calc PR A 1
H34C H -0.3017 0.266 0.1324 0.085 Uiso 0.567(6) 1 calc PR A 1
C343 C -0.1924(8) 0.4354(8) 0.0625(4) 0.058(3) Uani 0.567(6) 1 d PD A 1
H34D H -0.1208 0.4465 0.0541 0.088 Uiso 0.567(6) 1 calc PR A 1
H34E H -0.2052 0.504 0.0965 0.088 Uiso 0.567(6) 1 calc PR A 1
H34F H -0.2536 0.4139 0.0136 0.088 Uiso 0.567(6) 1 calc PR A 1
C344 C -0.1787(18) 0.2338(10) 0.0457(10) 0.052(3) Uani 0.567(6) 1 d PDU A 1
H34G H -0.1815 0.1761 0.0688 0.078 Uiso 0.567(6) 1 calc PR A 1
H34H H -0.1072 0.238 0.036 0.078 Uiso 0.567(6) 1 calc PR A 1
H34I H -0.241 0.2165 -0.0025 0.078 Uiso 0.567(6) 1 calc PR A 1
C345 C -0.2074(8) 0.2986(8) 0.1170(6) 0.0323(15) Uani 0.433(6) 1 d PD A 2
C346 C -0.2683(8) 0.2039(8) 0.1281(6) 0.045(3) Uani 0.433(6) 1 d PDU A 2
H34J H -0.2982 0.2329 0.17 0.068 Uiso 0.433(6) 1 calc PR A 2
H34K H -0.2155 0.1517 0.1402 0.068 Uiso 0.433(6) 1 calc PR A 2
H34L H -0.3302 0.1661 0.0811 0.068 Uiso 0.433(6) 1 calc PR A 2
C347 C -0.166(2) 0.2635(16) 0.0457(13) 0.052(3) Uani 0.433(6) 1 d PDU A 2
H34M H -0.2306 0.2409 -0.0013 0.078 Uiso 0.433(6) 1 calc PR A 2
H34N H -0.1213 0.2018 0.0477 0.078 Uiso 0.433(6) 1 calc PR A 2
H34O H -0.1188 0.3259 0.0462 0.078 Uiso 0.433(6) 1 calc PR A 2
C348 C -0.2892(11) 0.3819(11) 0.1053(8) 0.051(4) Uani 0.433(6) 1 d PD A 2
H34P H -0.3582 0.345 0.0635 0.076 Uiso 0.433(6) 1 calc PR A 2
H34Q H -0.2552 0.4397 0.0925 0.076 Uiso 0.433(6) 1 calc PR A 2
H34R H -0.307 0.4147 0.1522 0.076 Uiso 0.433(6) 1 calc PR A 2
C35 C -0.0149(3) 0.2979(4) 0.2019(2) 0.0411(11) Uani 1 1 d . . .
H35 H -0.0218 0.2253 0.168 0.049 Uiso 1 1 calc R B .
C36 C 0.0753(3) 0.3315(3) 0.2684(2) 0.0230(7) Uani 1 1 d . B .
C3 C 0.1649(3) 0.2556(3) 0.2856(2) 0.0240(7) Uani 1 1 d . . .
H3A H 0.1993 0.2742 0.3415 0.029 Uiso 1 1 calc R B .
H3B H 0.1287 0.1785 0.2651 0.029 Uiso 1 1 calc R . .
O41 O 0.25830(19) 0.68415(18) 0.42140(13) 0.0189(5) Uani 1 1 d . B .
C41 C 0.2071(3) 0.7269(3) 0.36603(18) 0.0183(7) Uani 1 1 d . . .
C42 C 0.2696(3) 0.7929(2) 0.34235(19) 0.0190(7) Uani 1 1 d . B .
C43 C 0.2144(3) 0.8345(3) 0.2845(2) 0.0225(7) Uani 1 1 d . . .
H43 H 0.2575 0.8783 0.2687 0.027 Uiso 1 1 calc R B .
C44 C 0.0985(3) 0.8147(3) 0.2487(2) 0.0248(8) Uani 1 1 d . B .
C441 C 0.0371(3) 0.8565(3) 0.1825(2) 0.0326(9) Uani 1 1 d . . .
C442 C 0.1179(4) 0.9143(4) 0.1577(3) 0.0424(11) Uani 1 1 d . B .
H44A H 0.1663 0.9741 0.2017 0.064 Uiso 1 1 calc R . .
H44B H 0.0752 0.9446 0.1183 0.064 Uiso 1 1 calc R . .
H44C H 0.1644 0.8614 0.1372 0.064 Uiso 1 1 calc R . .
C443 C -0.0328(4) 0.7588(4) 0.1137(3) 0.0493(12) Uani 1 1 d . B .
H44D H -0.0735 0.7858 0.0719 0.074 Uiso 1 1 calc R . .
H44E H -0.0867 0.7217 0.1284 0.074 Uiso 1 1 calc R . .
H44F H 0.0171 0.7069 0.0969 0.074 Uiso 1 1 calc RD . .
C444 C -0.0401(4) 0.9399(4) 0.2092(3) 0.0438(11) Uani 1 1 d . B .
H44G H 0.0054 1.0025 0.2523 0.066 Uiso 1 1 calc R . .
H44H H -0.0935 0.9042 0.2251 0.066 Uiso 1 1 calc R . .
H44I H -0.0814 0.9659 0.1671 0.066 Uiso 1 1 calc R . .
C45 C 0.0386(3) 0.7502(3) 0.2742(2) 0.0235(7) Uani 1 1 d . . .
H45 H -0.0408 0.7366 0.2515 0.028 Uiso 1 1 calc R B .
C46 C 0.0888(3) 0.7053(3) 0.33020(19) 0.0203(7) Uani 1 1 d . B .
C4 C 0.0190(3) 0.6290(3) 0.3513(2) 0.0215(7) Uani 1 1 d . . .
H4A H 0.0559 0.6335 0.4052 0.026 Uiso 1 1 calc R B .
H4B H -0.0562 0.6535 0.3463 0.026 Uiso 1 1 calc R . .
O1 O 0.39658(18) 0.54228(18) 0.50497(12) 0.0176(5) Uani 1 1 d D . .
H1 H 0.356(3) 0.580(3) 0.5389(16) 0.021 Uiso 1 1 d D . .
O2 O 0.5281(2) 0.78894(18) 0.57786(14) 0.0242(5) Uani 1 1 d . B .
S2 S 0.43966(8) 0.81385(7) 0.61664(6) 0.0284(2) Uani 1 1 d . . .
C201 C 0.3578(3) 0.9039(3) 0.5733(2) 0.0350(9) Uani 1 1 d . B .
H20A H 0.4078 0.9652 0.5756 0.052 Uiso 1 1 calc R . .
H20B H 0.3056 0.9327 0.6007 0.052 Uiso 1 1 calc R . .
H20C H 0.3153 0.8632 0.5199 0.052 Uiso 1 1 calc R . .
C202 C 0.5134(4) 0.9132(3) 0.7074(2) 0.0401(10) Uani 1 1 d . B .
H20D H 0.5705 0.8791 0.7376 0.06 Uiso 1 1 calc R . .
H20E H 0.4603 0.9399 0.7345 0.06 Uiso 1 1 calc R . .
H20F H 0.5498 0.9752 0.7 0.06 Uiso 1 1 calc R . .
O3 O 0.6953(2) 0.70707(19) 0.50736(14) 0.0244(5) Uani 1 1 d . B .
S3 S 0.68554(8) 0.81317(7) 0.48780(5) 0.0256(2) Uani 1 1 d . . .
C301 C 0.7777(4) 0.9144(3) 0.5699(3) 0.0487(12) Uani 1 1 d . B .
H30A H 0.7464 0.9284 0.6116 0.073 Uiso 1 1 calc R . .
H30B H 0.7864 0.9827 0.5583 0.073 Uiso 1 1 calc R . .
H30C H 0.8511 0.8882 0.5851 0.073 Uiso 1 1 calc R . .
C302 C 0.7639(4) 0.8008(4) 0.4241(3) 0.0403(10) Uani 1 1 d . B .
H30D H 0.8391 0.7831 0.4473 0.06 Uiso 1 1 calc R . .
H30E H 0.7702 0.8705 0.4138 0.06 Uiso 1 1 calc R . .
H30F H 0.7253 0.7419 0.3762 0.06 Uiso 1 1 calc R . .
O4 O 0.2500(4) 0.5223(4) 0.2621(3) 0.0300(4) Uani 0.5 1 d PD B 1
S4 S 0.1686(2) 0.53924(18) 0.19412(11) 0.0300(4) Uani 0.5 1 d PD B 1
C401 C 0.1347(8) 0.4034(7) 0.1232(5) 0.045(2) Uiso 0.5 1 d PD B 1
H40A H 0.199 0.3845 0.1057 0.067 Uiso 0.5 1 calc PR B 1
H40B H 0.0694 0.4031 0.0799 0.067 Uiso 0.5 1 calc PR B 1
H40C H 0.1175 0.3492 0.1458 0.067 Uiso 0.5 1 calc PR B 1
C402 C 0.2425(7) 0.5967(7) 0.1499(5) 0.044(2) Uiso 0.5 1 d PD B 1
H40D H 0.2547 0.6769 0.1733 0.066 Uiso 0.5 1 calc PR B 1
H40E H 0.1994 0.5776 0.0955 0.066 Uiso 0.5 1 calc PR B 1
H40F H 0.3151 0.568 0.1559 0.066 Uiso 0.5 1 calc PR B 1
O4' O 0.1763(7) 0.5143(6) 0.1717(3) 0.0300(4) Uani 0.5 1 d PD C 2
S4' S 0.1363(4) 0.4431(4) 0.0735(2) 0.0958(12) Uani 0.5 1 d PD C 2
C403 C 0.2613(11) 0.4861(13) 0.0629(9) 0.113(5) Uiso 0.5 1 d PD C 2
H40G H 0.2667 0.4395 0.0143 0.169 Uiso 0.5 1 calc PR C 2
H40H H 0.3254 0.48 0.1049 0.169 Uiso 0.5 1 calc PR C 2
H40I H 0.2619 0.5629 0.0637 0.169 Uiso 0.5 1 calc PR C 2
C404 C 0.0463(7) 0.5051(8) 0.0295(5) 0.050(2) Uiso 0.5 1 d PD C 2
H40J H -0.0087 0.5259 0.0559 0.075 Uiso 0.5 1 calc PRD C 2
H40K H 0.0078 0.4564 -0.0227 0.075 Uiso 0.5 1 calc PRD C 2
H40L H 0.0839 0.5714 0.0278 0.075 Uiso 0.5 1 calc PRD C 2
O5 O 0.1776(2) 0.5719(2) 0.53234(14) 0.0298(6) Uani 1 1 d . . .
H5 H 0.1616 0.5422 0.485 0.045 Uiso 1 1 calc R . .
C5 C 0.1522(4) 0.4934(3) 0.5649(2) 0.0357(9) Uani 1 1 d . . .
H5A H 0.1953 0.4313 0.5542 0.054 Uiso 1 1 calc R . .
H5B H 0.0717 0.467 0.5428 0.054 Uiso 1 1 calc R . .
H5C H 0.1721 0.5278 0.6202 0.054 Uiso 1 1 calc R . .
O6 O 0.1073(5) 0.7731(3) 0.5788(3) 0.1047(19) Uani 1 1 d . . .
H6 H 0.127 0.7142 0.5558 0.157 Uiso 1 1 calc R . .
C6 C 0.0441(8) 0.7516(6) 0.6203(5) 0.112(3) Uani 1 1 d . . .
H6A H 0.0926 0.7322 0.6637 0.169 Uiso 1 1 calc RD . .
H6B H -0.0146 0.6901 0.5878 0.169 Uiso 1 1 calc R . .
H6C H 0.0093 0.817 0.639 0.169 Uiso 1 1 calc RD . .
O7 O 0.2634(6) 0.9347(7) 0.7187(5) 0.073(2) Uani 0.5 1 d P . .
H7 H 0.216 0.893 0.6783 0.11 Uiso 0.5 1 calc PR . .
C7 C 0.2758(9) 0.8907(12) 0.7757(7) 0.077(4) Uani 0.5 1 d P . .
H7A H 0.3314 0.8384 0.7741 0.116 Uiso 0.5 1 calc PR . .
H7B H 0.2036 0.8524 0.7691 0.116 Uiso 0.5 1 calc PRD . .
H7C H 0.3014 0.9496 0.825 0.116 Uiso 0.5 1 calc PR . .
O8 O 0.0973(10) 0.9606(10) 0.5316(7) 0.125(4) Uiso 0.5 1 d P . .
C8 C 0.028(2) 1.037(2) 0.5706(16) 0.217(12) Uiso 0.5 1 d P . .
H8A H -0.0478 1.029 0.5349 0.326 Uiso 0.5 1 calc PRD . .
H8B H 0.0633 1.1128 0.5872 0.326 Uiso 0.5 1 calc PRD . .
H8C H 0.0251 1.0172 0.615 0.326 Uiso 0.5 1 calc PRD . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1188
0 -1 1 0.1147
0 -1 0 0.1298
-1 0 0 0.3685
1 0 -1 0.1116
1 0 0 0.0855
0 0 1 0.0139
0 0 -1 0.0529
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
O41 Mn1 O31 90.49(10) . .
O41 Mn1 O11 91.38(9) . .
O31 Mn1 O11 177.13(10) . .
O41 Mn1 O21 178.33(10) . .
O31 Mn1 O21 90.11(10) . .
O11 Mn1 O21 87.97(9) . .
O41 Mn1 O1 97.15(9) . .
O31 Mn1 O1 94.56(9) . .
O11 Mn1 O1 83.04(9) . .
O21 Mn1 O1 81.25(9) . .
O41 Mn1 O4 94.75(13) . .
O31 Mn1 O4 93.02(15) . .
O11 Mn1 O4 89.01(15) . .
O21 Mn1 O4 86.77(13) . .
O1 Mn1 O4 165.82(13) . .
O3 Mn2 O1 163.97(9) . .
O3 Mn2 O1 99.77(9) . 2_666
O1 Mn2 O1 83.57(9) . 2_666
O3 Mn2 O2 84.39(9) . .
O1 Mn2 O2 96.27(9) . .
O1 Mn2 O2 165.54(9) 2_666 .
O3 Mn2 O21 103.74(9) . 2_666
O1 Mn2 O21 92.27(8) . 2_666
O1 Mn2 O21 74.70(8) 2_666 2_666
O2 Mn2 O21 90.87(9) . 2_666
O3 Mn2 O11 88.40(9) . .
O1 Mn2 O11 75.61(8) . .
O1 Mn2 O11 96.97(8) 2_666 .
O2 Mn2 O11 96.99(9) . .
O21 Mn2 O11 166.16(8) 2_666 .
C11 O11 Mn1 122.0(2) . .
C11 O11 Mn2 135.55(19) . .
Mn1 O11 Mn2 102.10(9) . .
O11 C11 C12 120.5(3) . .
O11 C11 C16 119.0(3) . .
C12 C11 C16 120.5(3) . .
C13 C12 C11 118.6(3) . .
C13 C12 C2 120.3(3) . .
C11 C12 C2 121.1(3) . .
C14 C13 C12 123.0(3) . .
C14 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C15 C14 C13 116.6(3) . .
C15 C14 C141 121.9(3) . .
C13 C14 C141 121.5(3) . .
C144 C141 C142 115.0(4) . .
C144 C141 C14 112.5(3) . .
C142 C141 C14 108.9(4) . .
C144 C141 C143 103.0(4) . .
C142 C141 C143 106.1(4) . .
C14 C141 C143 111.0(3) . .
C141 C142 H14A 109.5 . .
C141 C142 H14B 109.5 . .
H14A C142 H14B 109.5 . .
C141 C142 H14C 109.5 . .
H14A C142 H14C 109.5 . .
H14B C142 H14C 109.5 . .
C141 C143 H14D 109.5 . .
C141 C143 H14E 109.5 . .
H14D C143 H14E 109.5 . .
C141 C143 H14F 109.5 . .
H14D C143 H14F 109.5 . .
H14E C143 H14F 109.5 . .
C141 C144 H14G 109.5 . .
C141 C144 H14H 109.5 . .
H14G C144 H14H 109.5 . .
C141 C144 H14I 109.5 . .
H14G C144 H14I 109.5 . .
H14H C144 H14I 109.5 . .
C14 C15 C16 123.2(3) . .
C14 C15 H15 118.4 . .
C16 C15 H15 118.4 . .
C15 C16 C11 118.0(3) . .
C15 C16 C1 121.3(3) . .
C11 C16 C1 120.7(3) . .
C16 C1 C42 111.7(3) . .
C16 C1 H1A 109.3 . .
C42 C1 H1A 109.3 . .
C16 C1 H1B 109.3 . .
C42 C1 H1B 109.3 . .
H1A C1 H1B 107.9 . .
C21 O21 Mn1 122.38(19) . .
C21 O21 Mn2 133.92(19) . 2_666
Mn1 O21 Mn2 103.67(10) . 2_666
O21 C21 C22 119.5(3) . .
O21 C21 C26 120.4(3) . .
C22 C21 C26 120.1(3) . .
C23 C22 C21 118.7(3) . .
C23 C22 C3 121.4(3) . .
C21 C22 C3 119.9(3) . .
C24 C23 C22 122.9(3) . .
C24 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C23 C24 C25 116.9(3) . .
C23 C24 C241 122.3(3) . .
C25 C24 C241 120.7(3) . .
C242 C241 C244 108.6(3) . .
C242 C241 C243 107.7(3) . .
C244 C241 C243 109.6(4) . .
C242 C241 C24 112.1(3) . .
C244 C241 C24 108.6(3) . .
C243 C241 C24 110.2(3) . .
C241 C242 H24A 109.5 . .
C241 C242 H24B 109.5 . .
H24A C242 H24B 109.5 . .
C241 C242 H24C 109.5 . .
H24A C242 H24C 109.5 . .
H24B C242 H24C 109.5 . .
C241 C243 H24D 109.5 . .
C241 C243 H24E 109.5 . .
H24D C243 H24E 109.5 . .
C241 C243 H24F 109.5 . .
H24D C243 H24F 109.5 . .
H24E C243 H24F 109.5 . .
C241 C244 H24G 109.5 . .
C241 C244 H24H 109.5 . .
H24G C244 H24H 109.5 . .
C241 C244 H24I 109.5 . .
H24G C244 H24I 109.5 . .
H24H C244 H24I 109.5 . .
C26 C25 C24 123.0(3) . .
C26 C25 H25 118.5 . .
C24 C25 H25 118.5 . .
C25 C26 C21 118.3(3) . .
C25 C26 C2 120.9(3) . .
C21 C26 C2 120.7(3) . .
C26 C2 C12 115.0(3) . .
C26 C2 H2A 108.5 . .
C12 C2 H2A 108.5 . .
C26 C2 H2B 108.5 . .
C12 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C31 O31 Mn1 119.75(19) . .
O31 C31 C32 120.2(3) . .
O31 C31 C36 120.1(3) . .
C32 C31 C36 119.7(3) . .
C33 C32 C31 118.5(3) . .
C33 C32 C4 120.3(3) . .
C31 C32 C4 121.1(3) . .
C34 C33 C32 123.1(4) . .
C34 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
C33 C34 C35 116.6(4) . .
C33 C34 C345 127.8(5) . .
C35 C34 C345 112.9(5) . .
C33 C34 C341 115.9(4) . .
C35 C34 C341 126.2(4) . .
C344 C341 C342 106.5(10) . .
C344 C341 C343 110.9(9) . .
C342 C341 C343 108.7(7) . .
C344 C341 C34 110.0(9) . .
C342 C341 C34 102.9(7) . .
C343 C341 C34 116.9(6) . .
C348 C345 C346 107.7(10) . .
C348 C345 C34 106.3(8) . .
C346 C345 C34 119.4(8) . .
C348 C345 C347 107.5(13) . .
C346 C345 C347 114.2(11) . .
C34 C345 C347 101.1(12) . .
C345 C346 H34J 109.5 . .
C345 C346 H34K 109.5 . .
H34J C346 H34K 109.5 . .
C345 C346 H34L 109.5 . .
H34J C346 H34L 109.5 . .
H34K C346 H34L 109.5 . .
C345 C347 H34M 109.5 . .
C345 C347 H34N 109.5 . .
H34M C347 H34N 109.5 . .
C345 C347 H34O 109.5 . .
H34M C347 H34O 109.5 . .
H34N C347 H34O 109.5 . .
C345 C348 H34P 109.5 . .
C345 C348 H34Q 109.5 . .
H34P C348 H34Q 109.5 . .
C345 C348 H34R 109.5 . .
H34P C348 H34R 109.5 . .
H34Q C348 H34R 109.5 . .
C36 C35 C34 123.2(4) . .
C36 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
C35 C36 C31 118.8(3) . .
C35 C36 C3 120.8(3) . .
C31 C36 C3 120.4(3) . .
C22 C3 C36 112.7(3) . .
C22 C3 H3A 109.1 . .
C36 C3 H3A 109.1 . .
C22 C3 H3B 109.1 . .
C36 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C41 O41 Mn1 118.35(19) . .
O41 C41 C42 120.8(3) . .
O41 C41 C46 120.3(3) . .
C42 C41 C46 118.9(3) . .
C43 C42 C41 119.4(3) . .
C43 C42 C1 120.5(3) . .
C41 C42 C1 120.1(3) . .
C42 C43 C44 122.8(3) . .
C42 C43 H43 118.6 . .
C44 C43 H43 118.6 . .
C43 C44 C45 116.5(3) . .
C43 C44 C441 123.2(3) . .
C45 C44 C441 120.3(3) . .
C442 C441 C44 112.2(3) . .
C442 C441 C443 108.4(4) . .
C44 C441 C443 109.5(3) . .
C442 C441 C444 108.0(3) . .
C44 C441 C444 108.5(3) . .
C443 C441 C444 110.2(4) . .
C441 C442 H44A 109.5 . .
C441 C442 H44B 109.5 . .
H44A C442 H44B 109.5 . .
C441 C442 H44C 109.5 . .
H44A C442 H44C 109.5 . .
H44B C442 H44C 109.5 . .
C441 C443 H44D 109.5 . .
C441 C443 H44E 109.5 . .
H44D C443 H44E 109.5 . .
C441 C443 H44F 109.5 . .
H44D C443 H44F 109.5 . .
H44E C443 H44F 109.5 . .
C441 C444 H44G 109.5 . .
C441 C444 H44H 109.5 . .
H44G C444 H44H 109.5 . .
C441 C444 H44I 109.5 . .
H44G C444 H44I 109.5 . .
H44H C444 H44I 109.5 . .
C46 C45 C44 123.3(3) . .
C46 C45 H45 118.3 . .
C44 C45 H45 118.3 . .
C45 C46 C41 119.1(3) . .
C45 C46 C4 120.5(3) . .
C41 C46 C4 120.3(3) . .
C32 C4 C46 111.6(3) . .
C32 C4 H4A 109.3 . .
C46 C4 H4A 109.3 . .
C32 C4 H4B 109.3 . .
C46 C4 H4B 109.3 . .
H4A C4 H4B 108 . .
Mn1 O1 Mn2 99.18(9) . .
Mn1 O1 Mn2 99.58(9) . 2_666
Mn2 O1 Mn2 96.43(9) . 2_666
Mn1 O1 H1 109(2) . .
Mn2 O1 H1 117(2) . .
Mn2 O1 H1 131(2) 2_666 .
S2 O2 Mn2 124.20(14) . .
O2 S2 C201 104.58(17) . .
O2 S2 C202 104.02(19) . .
C201 S2 C202 98.22(19) . .
S2 C201 H20A 109.5 . .
S2 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
S2 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
S2 C202 H20D 109.5 . .
S2 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
S2 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
S3 O3 Mn2 122.27(13) . .
O3 S3 C301 104.74(19) . .
O3 S3 C302 104.21(17) . .
C301 S3 C302 99.9(2) . .
S3 C301 H30A 109.5 . .
S3 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
S3 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
S3 C302 H30D 109.5 . .
S3 C302 H30E 109.5 . .
H30D C302 H30E 109.5 . .
S3 C302 H30F 109.5 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
S4 O4 Mn1 150.3(3) . .
O4 S4 C402 108.4(4) . .
O4 S4 C401 103.8(4) . .
C402 S4 C401 95.9(4) . .
C404 S4' C403 103.6(7) . .
C404 S4' O4' 108.7(5) . .
C403 S4' O4' 95.2(6) . .
S4' C403 H40G 109.5 . .
S4' C403 H40H 109.5 . .
H40G C403 H40H 109.5 . .
S4' C403 H40I 109.5 . .
H40G C403 H40I 109.5 . .
H40H C403 H40I 109.5 . .
S4' C404 H40J 109.5 . .
S4' C404 H40K 109.5 . .
H40J C404 H40K 109.5 . .
S4' C404 H40L 109.5 . .
H40J C404 H40L 109.5 . .
H40K C404 H40L 109.5 . .
C5 O5 H5 109.5 . .
O5 C5 H5A 109.5 . .
O5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O5 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 O6 H6 109.5 . .
O6 C6 H6A 109.5 . .
O6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O6 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 O7 H7 109.5 . .
O7 C7 H7A 109.5 . .
O7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O8 C8 H8A 109.5 . .
O8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O8 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O41 1.902(2) .
Mn1 O31 1.918(2) .
Mn1 O11 1.945(2) .
Mn1 O21 1.948(2) .
Mn1 O1 2.125(2) .
Mn1 O4 2.347(5) .
Mn2 O3 2.146(2) .
Mn2 O1 2.161(2) .
Mn2 O1 2.164(2) 2_666
Mn2 O2 2.177(2) .
Mn2 O21 2.213(2) 2_666
Mn2 O11 2.244(2) .
Mn2 Mn2 3.2250(10) 2_666
O11 C11 1.354(4) .
C11 C12 1.400(4) .
C11 C16 1.411(4) .
C12 C13 1.399(4) .
C12 C2 1.528(4) .
C13 C14 1.397(5) .
C13 H13 0.95 .
C14 C15 1.392(5) .
C14 C141 1.530(5) .
C141 C144 1.488(6) .
C141 C142 1.504(7) .
C141 C143 1.548(7) .
C142 H14A 0.98 .
C142 H14B 0.98 .
C142 H14C 0.98 .
C143 H14D 0.98 .
C143 H14E 0.98 .
C143 H14F 0.98 .
C144 H14G 0.98 .
C144 H14H 0.98 .
C144 H14I 0.98 .
C15 C16 1.403(5) .
C15 H15 0.95 .
C16 C1 1.510(4) .
C1 C42 1.520(5) .
C1 H1A 0.99 .
C1 H1B 0.99 .
O21 C21 1.353(4) .
O21 Mn2 2.213(2) 2_666
C21 C22 1.405(5) .
C21 C26 1.411(5) .
C22 C23 1.389(5) .
C22 C3 1.519(5) .
C23 C24 1.382(5) .
C23 H23 0.95 .
C24 C25 1.399(5) .
C24 C241 1.545(5) .
C241 C242 1.526(5) .
C241 C244 1.534(6) .
C241 C243 1.536(5) .
C242 H24A 0.98 .
C242 H24B 0.98 .
C242 H24C 0.98 .
C243 H24D 0.98 .
C243 H24E 0.98 .
C243 H24F 0.98 .
C244 H24G 0.98 .
C244 H24H 0.98 .
C244 H24I 0.98 .
C25 C26 1.383(5) .
C25 H25 0.95 .
C26 C2 1.511(5) .
C2 H2A 0.99 .
C2 H2B 0.99 .
O31 C31 1.349(4) .
C31 C32 1.412(5) .
C31 C36 1.415(5) .
C32 C33 1.390(5) .
C32 C4 1.519(5) .
C33 C34 1.390(6) .
C33 H33 0.95 .
C34 C35 1.399(6) .
C34 C345 1.578(10) .
C34 C341 1.599(9) .
C341 C344 1.511(12) .
C341 C342 1.534(11) .
C341 C343 1.552(11) .
C342 H34A 0.98 .
C342 H34B 0.98 .
C342 H34C 0.98 .
C343 H34D 0.98 .
C343 H34E 0.98 .
C343 H34F 0.98 .
C344 H34G 0.98 .
C344 H34H 0.98 .
C344 H34I 0.98 .
C345 C348 1.515(12) .
C345 C346 1.528(12) .
C345 C347 1.579(17) .
C346 H34J 0.98 .
C346 H34K 0.98 .
C346 H34L 0.98 .
C347 H34M 0.98 .
C347 H34N 0.98 .
C347 H34O 0.98 .
C348 H34P 0.98 .
C348 H34Q 0.98 .
C348 H34R 0.98 .
C35 C36 1.375(5) .
C35 H35 0.95 .
C36 C3 1.529(5) .
C3 H3A 0.99 .
C3 H3B 0.99 .
O41 C41 1.348(4) .
C41 C42 1.407(5) .
C41 C46 1.420(5) .
C42 C43 1.389(5) .
C43 C44 1.391(5) .
C43 H43 0.95 .
C44 C45 1.398(5) .
C44 C441 1.536(5) .
C441 C442 1.519(6) .
C441 C443 1.539(6) .
C441 C444 1.542(6) .
C442 H44A 0.98 .
C442 H44B 0.98 .
C442 H44C 0.98 .
C443 H44D 0.98 .
C443 H44E 0.98 .
C443 H44F 0.98 .
C444 H44G 0.98 .
C444 H44H 0.98 .
C444 H44I 0.98 .
C45 C46 1.373(5) .
C45 H45 0.95 .
C46 C4 1.526(5) .
C4 H4A 0.99 .
C4 H4B 0.99 .
O1 Mn2 2.164(2) 2_666
O1 H1 0.982(10) .
O2 S2 1.517(2) .
S2 C201 1.790(4) .
S2 C202 1.790(4) .
C201 H20A 0.98 .
C201 H20B 0.98 .
C201 H20C 0.98 .
C202 H20D 0.98 .
C202 H20E 0.98 .
C202 H20F 0.98 .
O3 S3 1.517(2) .
S3 C301 1.773(4) .
S3 C302 1.783(4) .
C301 H30A 0.98 .
C301 H30B 0.98 .
C301 H30C 0.98 .
C302 H30D 0.98 .
C302 H30E 0.98 .
C302 H30F 0.98 .
O4 S4 1.481(5) .
S4 C402 1.731(8) .
S4 C401 1.814(8) .
C401 H40A 0.98 .
C401 H40B 0.98 .
C401 H40C 0.98 .
C402 H40D 0.98 .
C402 H40E 0.98 .
C402 H40F 0.98 .
O4' S4' 1.756(6) .
S4' C404 1.579(8) .
S4' C403 1.751(11) .
C403 H40G 0.98 .
C403 H40H 0.98 .
C403 H40I 0.98 .
C404 H40J 0.98 .
C404 H40K 0.98 .
C404 H40L 0.98 .
O5 C5 1.419(4) .
O5 H5 0.84 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
O6 C6 1.373(7) .
O6 H6 0.84 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
O7 C7 1.359(13) .
O7 H7 0.84 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
O8 C8 1.51(3) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
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
O1 H1 O5 0.982(10) 2.21(3) 2.978(3) 134(3)
O5 H5 O31 0.84 1.9 2.712(3) 163.4
O6 H6 O5 0.84 1.92 2.729(5) 162.5
O7 H7 O6 0.84 2.12 2.957(11) 173.5
