#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033195.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_7033195
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         'C96 H130 Mn4 O14 S4, 2.5(C2 H3 N)'
_chemical_formula_sum            'C101 H137.5 Mn4 N2.5 O14 S4'
_chemical_formula_weight         1958.61
_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             2009-12-06T11:17:44-00:00
_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                88.406(3)
_cell_angle_beta                 86.173(3)
_cell_angle_gamma                86.900(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7551(4)
_cell_length_b                   20.5583(7)
_cell_length_c                   21.0755(7)
_cell_measurement_reflns_used    12110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1543
_cell_measurement_theta_min      3.4742
_cell_volume                     5072.9(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_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 0.986
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0599730045
_diffrn_orient_matrix_UB_12      0.0001506715
_diffrn_orient_matrix_UB_13      0.0020763286
_diffrn_orient_matrix_UB_21      0.0081538648
_diffrn_orient_matrix_UB_22      -0.0216057529
_diffrn_orient_matrix_UB_23      -0.0257820706
_diffrn_orient_matrix_UB_31      0.0021559318
_diffrn_orient_matrix_UB_32      0.0270039527
_diffrn_orient_matrix_UB_33      -0.0216549748
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.2203
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55451
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       long_plates
_exptl_crystal_F_000             2074
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         23826
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                10987
_reflns_number_total             23826
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt02952f2.cif
_cod_data_source_block           gk258i
_cod_depositor_comments
'Adding full bibliography for 7033192--7033199.cif.'
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C101 H137.50 Mn4 N2.50 O14 S4'
_cod_database_code               7033195
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 0.96825(4) 0.02208(2) 0.87114(2) 0.01323(12) Uani 1 1 d . . .
Mn2 Mn 0.86332(4) -0.01850(2) 1.01294(2) 0.01349(12) Uani 1 1 d . . .
Mn3 Mn 0.52912(4) 0.47992(2) 0.36796(2) 0.01427(12) Uani 1 1 d . . .
Mn4 Mn 0.63960(4) 0.48420(2) 0.50562(2) 0.01415(12) Uani 1 1 d . . .
O11 O 0.84517(16) 0.05133(9) 0.93293(9) 0.0129(5) Uani 1 1 d . . .
C11 C 0.7744(3) 0.10417(14) 0.92034(14) 0.0125(7) Uani 1 1 d . . .
C12 C 0.8024(2) 0.16636(14) 0.93774(14) 0.0122(7) Uani 1 1 d . . .
C13 C 0.7311(3) 0.22018(14) 0.92293(15) 0.0156(7) Uani 1 1 d . . .
H13 H 0.7507 0.2621 0.935 0.019 Uiso 1 1 calc R . .
C14 C 0.6321(3) 0.21477(15) 0.89114(15) 0.0159(7) Uani 1 1 d . . .
C141 C 0.5642(3) 0.27698(15) 0.87118(16) 0.0218(8) Uani 1 1 d . . .
C142 C 0.4568(3) 0.26184(17) 0.8383(2) 0.0442(12) Uani 1 1 d . . .
H14A H 0.4134 0.3026 0.8287 0.066 Uiso 1 1 calc R . .
H14B H 0.4094 0.234 0.8664 0.066 Uiso 1 1 calc R . .
H14C H 0.4787 0.2392 0.7987 0.066 Uiso 1 1 calc R . .
C143 C 0.6406(3) 0.31594(17) 0.82472(18) 0.0395(11) Uani 1 1 d . . .
H14D H 0.6681 0.2886 0.7889 0.059 Uiso 1 1 calc R . .
H14E H 0.7059 0.3299 0.8465 0.059 Uiso 1 1 calc R . .
H14F H 0.597 0.3543 0.8089 0.059 Uiso 1 1 calc R . .
C144 C 0.5293(3) 0.31865(15) 0.92883(17) 0.0282(9) Uani 1 1 d . . .
H14G H 0.4857 0.358 0.9152 0.042 Uiso 1 1 calc R . .
H14H H 0.5978 0.3311 0.9486 0.042 Uiso 1 1 calc R . .
H14I H 0.4819 0.2937 0.9597 0.042 Uiso 1 1 calc R . .
C15 C 0.6040(3) 0.15203(14) 0.87606(15) 0.0151(7) Uani 1 1 d . . .
H15 H 0.5353 0.1467 0.8559 0.018 Uiso 1 1 calc R . .
C16 C 0.6740(3) 0.09693(14) 0.88976(14) 0.0129(7) Uani 1 1 d . . .
C1 C 0.6439(3) 0.03058(14) 0.86756(15) 0.0146(7) Uani 1 1 d . . .
H1A H 0.6775 -0.0041 0.8952 0.018 Uiso 1 1 calc R . .
H1B H 0.5599 0.0275 0.8709 0.018 Uiso 1 1 calc R . .
O21 O 1.06873(16) 0.08142(9) 0.90940(9) 0.0124(5) Uani 1 1 d . . .
C21 C 1.0771(3) 0.14502(14) 0.88940(15) 0.0149(7) Uani 1 1 d . . .
C22 C 1.1554(2) 0.16175(14) 0.84031(15) 0.0139(7) Uani 1 1 d . . .
C23 C 1.1611(3) 0.22720(14) 0.82144(15) 0.0153(7) Uani 1 1 d . . .
H23 H 1.2141 0.2384 0.7874 0.018 Uiso 1 1 calc R . .
C24 C 1.0924(3) 0.27687(14) 0.85026(15) 0.0153(7) Uani 1 1 d . . .
C241 C 1.0990(3) 0.34939(14) 0.83034(16) 0.0202(8) Uani 1 1 d . . .
C242 C 1.1759(3) 0.35938(15) 0.77065(16) 0.0267(9) Uani 1 1 d . . .
H24A H 1.2539 0.3433 0.7784 0.04 Uiso 1 1 calc R . .
H24B H 1.1756 0.4059 0.7591 0.04 Uiso 1 1 calc R . .
H24C H 1.1481 0.3354 0.7358 0.04 Uiso 1 1 calc R . .
C243 C 0.9784(3) 0.37839(15) 0.81699(17) 0.0275(9) Uani 1 1 d . . .
H24D H 0.9829 0.4245 0.8043 0.041 Uiso 1 1 calc R . .
H24E H 0.9275 0.3745 0.8555 0.041 Uiso 1 1 calc R . .
H24F H 0.9483 0.3546 0.7826 0.041 Uiso 1 1 calc R . .
C244 C 1.1443(3) 0.38619(15) 0.88560(17) 0.0282(9) Uani 1 1 d . . .
H24G H 1.2199 0.3674 0.895 0.042 Uiso 1 1 calc R . .
H24H H 1.0918 0.3822 0.9235 0.042 Uiso 1 1 calc R . .
H24I H 1.15 0.4323 0.8734 0.042 Uiso 1 1 calc R . .
C25 C 1.0162(3) 0.25829(14) 0.89895(15) 0.0144(7) Uani 1 1 d . . .
H25 H 0.9686 0.2911 0.9197 0.017 Uiso 1 1 calc R . .
C26 C 1.0053(2) 0.19384(14) 0.91924(15) 0.0129(7) Uani 1 1 d . . .
C2 C 0.9130(3) 0.17632(14) 0.96854(14) 0.0142(7) Uani 1 1 d . . .
H2A H 0.9006 0.2116 0.9997 0.017 Uiso 1 1 calc R . .
H2B H 0.9372 0.1359 0.9917 0.017 Uiso 1 1 calc R . .
O31 O 1.08772(16) -0.00005(9) 0.80877(10) 0.0138(5) Uani 1 1 d . . .
C31 C 1.1003(2) 0.03381(14) 0.75373(15) 0.0130(7) Uani 1 1 d . . .
C32 C 1.0453(2) 0.01503(14) 0.70012(15) 0.0139(7) Uani 1 1 d . . .
C33 C 1.0639(3) 0.04915(14) 0.64330(15) 0.0155(8) Uani 1 1 d . . .
H33 H 1.0276 0.0356 0.6073 0.019 Uiso 1 1 calc R . .
C34 C 1.1327(3) 0.10216(14) 0.63576(15) 0.0150(7) Uani 1 1 d . . .
C341 C 1.1468(3) 0.13707(16) 0.57081(16) 0.0218(8) Uani 1 1 d . . .
C342 C 1.2116(3) 0.19901(16) 0.57276(17) 0.0303(9) Uani 1 1 d . . .
H34A H 1.1705 0.2294 0.6023 0.045 Uiso 1 1 calc R . .
H34B H 1.218 0.2193 0.5301 0.045 Uiso 1 1 calc R . .
H34C H 1.2881 0.1882 0.5871 0.045 Uiso 1 1 calc R . .
C343 C 1.0286(3) 0.15593(16) 0.54670(16) 0.0282(9) Uani 1 1 d . . .
H34D H 0.9884 0.1164 0.5401 0.042 Uiso 1 1 calc R . .
H34E H 1.0377 0.1807 0.5064 0.042 Uiso 1 1 calc R . .
H34F H 0.9843 0.1828 0.5782 0.042 Uiso 1 1 calc R . .
C344 C 1.2117(3) 0.08989(17) 0.52330(16) 0.0285(9) Uani 1 1 d . . .
H34G H 1.2855 0.0757 0.5394 0.043 Uiso 1 1 calc R . .
H34H H 1.2241 0.1123 0.482 0.043 Uiso 1 1 calc R . .
H34I H 1.1665 0.0519 0.5185 0.043 Uiso 1 1 calc R . .
C35 C 1.1858(2) 0.11986(14) 0.68949(15) 0.0143(7) Uani 1 1 d . . .
H35 H 1.233 0.156 0.6861 0.017 Uiso 1 1 calc R . .
C36 C 1.1724(2) 0.08686(14) 0.74782(15) 0.0119(7) Uani 1 1 d . . .
C3 C 1.2291(3) 0.10971(14) 0.80499(14) 0.0152(7) Uani 1 1 d . . .
H3A H 1.3035 0.1274 0.7908 0.018 Uiso 1 1 calc R . .
H3B H 1.2438 0.0721 0.8342 0.018 Uiso 1 1 calc R . .
O41 O 0.86494(17) -0.02932(9) 0.83214(10) 0.0148(5) Uani 1 1 d . . .
C41 C 0.8002(3) -0.00602(13) 0.78525(16) 0.0141(7) Uani 1 1 d . . .
C42 C 0.6885(3) 0.02092(13) 0.79977(15) 0.0131(7) Uani 1 1 d . . .
C43 C 0.6232(3) 0.04299(14) 0.75020(15) 0.0151(7) Uani 1 1 d . . .
H43 H 0.5479 0.0605 0.7603 0.018 Uiso 1 1 calc R . .
C44 C 0.6628(3) 0.04073(14) 0.68635(16) 0.0161(8) Uani 1 1 d . . .
C441 C 0.5943(3) 0.06923(16) 0.63214(16) 0.0221(8) Uani 1 1 d . . .
C442 C 0.5962(3) 0.02074(18) 0.57804(17) 0.0359(10) Uani 1 1 d . . .
H44A H 0.5626 -0.0196 0.5941 0.054 Uiso 1 1 calc R . .
H44B H 0.6752 0.0111 0.5618 0.054 Uiso 1 1 calc R . .
H44C H 0.5519 0.0397 0.5437 0.054 Uiso 1 1 calc R . .
C443 C 0.6493(3) 0.13051(17) 0.60690(18) 0.0379(10) Uani 1 1 d . . .
H44D H 0.6068 0.1495 0.5719 0.057 Uiso 1 1 calc R . .
H44E H 0.7284 0.1197 0.5915 0.057 Uiso 1 1 calc R . .
H44F H 0.6484 0.162 0.641 0.057 Uiso 1 1 calc R . .
C444 C 0.4701(3) 0.0855(2) 0.65371(17) 0.0388(11) Uani 1 1 d . . .
H44G H 0.4351 0.0461 0.6712 0.058 Uiso 1 1 calc R . .
H44H H 0.4288 0.1023 0.6173 0.058 Uiso 1 1 calc R . .
H44I H 0.4663 0.1186 0.6865 0.058 Uiso 1 1 calc R . .
C45 C 0.7732(3) 0.01289(14) 0.67372(16) 0.0167(7) Uani 1 1 d . . .
H45 H 0.8027 0.0101 0.6308 0.02 Uiso 1 1 calc R . .
C46 C 0.8409(2) -0.01068(14) 0.72146(16) 0.0138(7) Uani 1 1 d . . .
C4 C 0.9613(2) -0.03772(14) 0.70527(15) 0.0163(8) Uani 1 1 d . . .
H4A H 0.9835 -0.07 0.7386 0.02 Uiso 1 1 calc R . .
H4B H 0.9638 -0.0605 0.6644 0.02 Uiso 1 1 calc R . .
O1 O 1.01168(18) -0.04057(10) 0.94567(10) 0.0156(5) Uani 1 1 d D . .
H1 H 1.030(3) -0.0773(10) 0.9367(15) 0.023 Uiso 1 1 d D . .
O2 O 0.76433(18) -0.09482(9) 0.98244(10) 0.0207(5) Uani 1 1 d . . .
S2 S 0.81417(7) -0.15919(4) 0.95781(4) 0.0221(2) Uani 1 1 d . . .
C201 C 0.7351(3) -0.21820(16) 1.00254(18) 0.0349(10) Uani 1 1 d . . .
H20A H 0.7563 -0.2192 1.0467 0.052 Uiso 1 1 calc R . .
H20B H 0.7521 -0.2612 0.9842 0.052 Uiso 1 1 calc R . .
H20C H 0.6532 -0.2067 1.0013 0.052 Uiso 1 1 calc R . .
C202 C 0.7555(3) -0.16731(16) 0.88305(16) 0.0306(9) Uani 1 1 d . . .
H20D H 0.6721 -0.1624 0.8884 0.046 Uiso 1 1 calc R . .
H20E H 0.7781 -0.2104 0.8663 0.046 Uiso 1 1 calc R . .
H20F H 0.784 -0.1336 0.8532 0.046 Uiso 1 1 calc R . .
O3 O 0.71322(17) 0.02230(10) 1.06218(10) 0.0225(6) Uani 1 1 d . . .
S3 S 0.69587(7) 0.08985(4) 1.08978(5) 0.0254(2) Uani 1 1 d . . .
C301 C 0.6418(3) 0.07557(17) 1.16974(17) 0.0345(10) Uani 1 1 d . . .
H30A H 0.5748 0.0492 1.1699 0.052 Uiso 1 1 calc R . .
H30B H 0.62 0.1173 1.1897 0.052 Uiso 1 1 calc R . .
H30C H 0.7008 0.0523 1.1936 0.052 Uiso 1 1 calc R . .
C302 C 0.5691(3) 0.12372(16) 1.05776(17) 0.0285(9) Uani 1 1 d . . .
H30D H 0.5835 0.1324 1.012 0.043 Uiso 1 1 calc R . .
H30E H 0.5455 0.1646 1.0789 0.043 Uiso 1 1 calc R . .
H30F H 0.5084 0.0929 1.0646 0.043 Uiso 1 1 calc R . .
N401 N 0.9647(3) 0.26718(16) 0.67867(16) 0.0425(9) Uani 1 1 d . . .
C401 C 0.9316(3) 0.22628(19) 0.71244(19) 0.0304(10) Uani 1 1 d . . .
C402 C 0.8889(3) 0.17472(17) 0.75431(18) 0.0342(10) Uani 1 1 d . . .
H40A H 0.8062 0.173 0.7515 0.051 Uiso 1 1 calc R . .
H40B H 0.9052 0.1834 0.7982 0.051 Uiso 1 1 calc R . .
H40C H 0.9263 0.1329 0.7416 0.051 Uiso 1 1 calc R . .
O51 O 0.61146(16) 0.42006(9) 0.42490(9) 0.0125(5) Uani 1 1 d . . .
C51 C 0.6380(3) 0.35647(14) 0.41148(14) 0.0137(7) Uani 1 1 d U . .
C52 C 0.5629(2) 0.30830(14) 0.43118(14) 0.0114(7) Uani 1 1 d U . .
C53 C 0.5918(3) 0.24317(14) 0.41745(15) 0.0163(8) Uani 1 1 d . . .
H53 H 0.5405 0.2109 0.4317 0.02 Uiso 1 1 calc R . .
C54 C 0.6934(3) 0.22393(14) 0.38357(15) 0.0170(8) Uani 1 1 d . . .
C541 C 0.7250(3) 0.15180(15) 0.36887(18) 0.0263(9) Uani 1 1 d . . .
C542 C 0.8049(3) 0.12359(16) 0.41911(18) 0.0395(11) Uani 1 1 d . . .
H54A H 0.7652 0.126 0.4614 0.059 Uiso 1 1 calc R . .
H54B H 0.8734 0.1488 0.418 0.059 Uiso 1 1 calc R . .
H54C H 0.8268 0.078 0.4098 0.059 Uiso 1 1 calc R . .
C543 C 0.6201(3) 0.11166(18) 0.3707(3) 0.0515(17) Uani 1 1 d . . .
H54D H 0.5812 0.1131 0.4133 0.078 Uiso 1 1 calc R . .
H54E H 0.6433 0.0664 0.3607 0.078 Uiso 1 1 calc R . .
H54F H 0.5682 0.1295 0.3394 0.078 Uiso 1 1 calc R . .
C544 C 0.7878(3) 0.14598(16) 0.30336(17) 0.0314(10) Uani 1 1 d . . .
H54G H 0.7994 0.0999 0.2927 0.047 Uiso 1 1 calc R . .
H54H H 0.862 0.1654 0.3038 0.047 Uiso 1 1 calc R . .
H54I H 0.7424 0.1689 0.2715 0.047 Uiso 1 1 calc R . .
C55 C 0.7666(3) 0.27269(14) 0.36517(15) 0.0155(7) Uani 1 1 d . . .
H55 H 0.8374 0.2608 0.343 0.019 Uiso 1 1 calc R . .
C56 C 0.7415(2) 0.33790(14) 0.37755(14) 0.0116(7) Uani 1 1 d U . .
C5 C 0.8187(2) 0.39006(14) 0.35050(14) 0.0144(7) Uani 1 1 d . . .
H5A H 0.8106 0.4285 0.3781 0.017 Uiso 1 1 calc R . .
H5B H 0.8993 0.3732 0.3493 0.017 Uiso 1 1 calc R . .
O61 O 0.38561(16) 0.45284(9) 0.41195(9) 0.0114(5) Uani 1 1 d . . .
C61 C 0.3319(2) 0.40129(14) 0.39052(14) 0.0121(7) Uani 1 1 d U . .
C62 C 0.2516(2) 0.41051(13) 0.34450(14) 0.0107(7) Uani 1 1 d U . .
C63 C 0.2012(2) 0.35670(14) 0.32145(14) 0.0135(7) Uani 1 1 d . . .
H63 H 0.1475 0.3635 0.2898 0.016 Uiso 1 1 calc R . .
C64 C 0.2271(2) 0.29279(14) 0.34339(14) 0.0120(7) Uani 1 1 d . . .
C641 C 0.1740(3) 0.23316(14) 0.31875(15) 0.0161(8) Uani 1 1 d . . .
C642 C 0.1017(3) 0.24963(15) 0.26284(16) 0.0231(8) Uani 1 1 d . . .
H64A H 0.0714 0.2097 0.2479 0.035 Uiso 1 1 calc R . .
H64B H 0.1487 0.2697 0.2283 0.035 Uiso 1 1 calc R . .
H64C H 0.0382 0.2802 0.2762 0.035 Uiso 1 1 calc R . .
C643 C 0.2682(3) 0.18151(15) 0.29791(17) 0.0255(9) Uani 1 1 d . . .
H64D H 0.3118 0.1678 0.3345 0.038 Uiso 1 1 calc R . .
H64E H 0.3194 0.2002 0.2645 0.038 Uiso 1 1 calc R . .
H64F H 0.2332 0.1437 0.2816 0.038 Uiso 1 1 calc R . .
C644 C 0.0976(3) 0.20462(16) 0.37317(17) 0.0268(9) Uani 1 1 d . . .
H64G H 0.0374 0.2372 0.3865 0.04 Uiso 1 1 calc R . .
H64H H 0.1437 0.1926 0.4092 0.04 Uiso 1 1 calc R . .
H64I H 0.0629 0.1659 0.3586 0.04 Uiso 1 1 calc R . .
C65 C 0.3051(2) 0.28573(14) 0.39074(14) 0.0137(7) Uani 1 1 d . . .
H65 H 0.3231 0.2432 0.4073 0.016 Uiso 1 1 calc R . .
C66 C 0.3574(2) 0.33795(14) 0.41472(14) 0.0107(7) Uani 1 1 d U . .
C6 C 0.4464(2) 0.32580(14) 0.46298(14) 0.0123(7) Uani 1 1 d . . .
H6A H 0.4507 0.3654 0.4882 0.015 Uiso 1 1 calc R . .
H6B H 0.4234 0.2899 0.4925 0.015 Uiso 1 1 calc R . .
O71 O 0.44479(17) 0.52977(9) 0.30936(10) 0.0146(5) Uani 1 1 d . . .
C71 C 0.4069(3) 0.50946(13) 0.25486(15) 0.0133(7) Uani 1 1 d . . .
C72 C 0.4750(2) 0.51381(13) 0.19788(15) 0.0119(7) Uani 1 1 d . A .
C73 C 0.4312(3) 0.49640(13) 0.14144(15) 0.0131(7) Uani 1 1 d . . .
H73 H 0.4782 0.4994 0.1031 0.016 Uiso 1 1 calc R . .
C74 C 0.3214(3) 0.47469(14) 0.13876(15) 0.0148(7) Uani 1 1 d . . .
C741 C 0.2734(3) 0.45491(15) 0.07652(15) 0.0183(8) Uani 1 1 d . . .
C742 C 0.2528(3) 0.38146(16) 0.08048(18) 0.0380(10) Uani 1 1 d . . .
H74A H 0.2185 0.3688 0.0418 0.057 Uiso 1 1 calc R . .
H74B H 0.2011 0.3722 0.1177 0.057 Uiso 1 1 calc R . .
H74C H 0.3257 0.3567 0.0844 0.057 Uiso 1 1 calc R . .
C743 C 0.3519(3) 0.46868(18) 0.01836(17) 0.0334(10) Uani 1 1 d . . .
H74D H 0.3665 0.5152 0.0158 0.05 Uiso 1 1 calc R . .
H74E H 0.3158 0.4566 -0.0199 0.05 Uiso 1 1 calc R . .
H74F H 0.4243 0.4432 0.0215 0.05 Uiso 1 1 calc R . .
C744 C 0.1576(3) 0.49257(18) 0.06773(17) 0.0330(10) Uani 1 1 d . . .
H74G H 0.1692 0.5394 0.0646 0.05 Uiso 1 1 calc R . .
H74H H 0.1044 0.4835 0.1043 0.05 Uiso 1 1 calc R . .
H74I H 0.1259 0.4787 0.0288 0.05 Uiso 1 1 calc R . .
C75 C 0.2564(3) 0.47054(13) 0.19643(15) 0.0144(7) Uani 1 1 d . . .
H75 H 0.1814 0.4555 0.1963 0.017 Uiso 1 1 calc R . .
C76 C 0.2959(3) 0.48739(13) 0.25394(15) 0.0124(7) Uani 1 1 d . . .
C7 C 0.2246(2) 0.47742(14) 0.31544(15) 0.0134(7) Uani 1 1 d . . .
H7A H 0.1426 0.4819 0.3071 0.016 Uiso 1 1 calc R . .
H7B H 0.2401 0.5113 0.3458 0.016 Uiso 1 1 calc R . .
O81 O 0.66958(17) 0.50047(9) 0.32357(10) 0.0143(5) Uani 1 1 d . . .
C81 C 0.7102(2) 0.46361(14) 0.27388(15) 0.0125(7) Uani 1 1 d . . .
C82 C 0.7873(2) 0.40987(14) 0.28407(15) 0.0124(7) Uani 1 1 d . . .
C83 C 0.8267(3) 0.37222(15) 0.23265(15) 0.0176(8) Uani 1 1 d . . .
H83 H 0.8793 0.3365 0.2398 0.021 Uiso 1 1 calc R . .
C84 C 0.7933(3) 0.38414(15) 0.17144(15) 0.0165(8) Uani 1 1 d . A .
C841 C 0.8330(3) 0.33864(16) 0.11662(16) 0.0223(8) Uani 1 1 d . . .
C842 C 0.9573(6) 0.3401(4) 0.1031(4) 0.0319(18) Uiso 0.5 1 d P A 1
H84A H 0.982 0.3084 0.0704 0.048 Uiso 0.5 1 calc PR A 1
H84B H 0.996 0.329 0.1421 0.048 Uiso 0.5 1 calc PR A 1
H84C H 0.9768 0.3838 0.0879 0.048 Uiso 0.5 1 calc PR A 1
C843 C 0.7659(6) 0.3498(4) 0.0589(4) 0.0356(19) Uiso 0.5 1 d P A 1
H84D H 0.7914 0.3175 0.027 0.053 Uiso 0.5 1 calc PR A 1
H84E H 0.7777 0.3937 0.0411 0.053 Uiso 0.5 1 calc PR A 1
H84F H 0.6845 0.3455 0.0708 0.053 Uiso 0.5 1 calc PR A 1
C844 C 0.8110(6) 0.2647(3) 0.1403(4) 0.0348(19) Uiso 0.5 1 d P A 1
H84G H 0.7292 0.2603 0.1505 0.052 Uiso 0.5 1 calc PR A 1
H84H H 0.8528 0.2542 0.1783 0.052 Uiso 0.5 1 calc PR A 1
H84I H 0.8377 0.2347 0.1065 0.052 Uiso 0.5 1 calc PR A 1
C845 C 0.8773(10) 0.3810(5) 0.0588(5) 0.049(4) Uiso 0.5 1 d P A 2
H84J H 0.8895 0.3539 0.0212 0.074 Uiso 0.5 1 calc PR A 2
H84K H 0.9495 0.3991 0.0682 0.074 Uiso 0.5 1 calc PR A 2
H84L H 0.8208 0.4165 0.0507 0.074 Uiso 0.5 1 calc PR A 2
C846 C 0.9341(8) 0.2936(5) 0.1298(5) 0.045(3) Uiso 0.5 1 d P A 2
H84M H 0.9113 0.261 0.1624 0.067 Uiso 0.5 1 calc PR A 2
H84N H 0.9948 0.3187 0.1451 0.067 Uiso 0.5 1 calc PR A 2
H84O H 0.962 0.2716 0.0907 0.067 Uiso 0.5 1 calc PR A 2
C847 C 0.7400(8) 0.3069(5) 0.0942(5) 0.045(3) Uiso 0.5 1 d P A 2
H84P H 0.6866 0.3393 0.0759 0.067 Uiso 0.5 1 calc PR A 2
H84Q H 0.7008 0.2835 0.1296 0.067 Uiso 0.5 1 calc PR A 2
H84R H 0.7684 0.276 0.0615 0.067 Uiso 0.5 1 calc PR A 2
C85 C 0.7195(2) 0.43885(14) 0.16229(16) 0.0159(7) Uani 1 1 d . . .
H85 H 0.6968 0.4492 0.1206 0.019 Uiso 1 1 calc R A .
C86 C 0.6782(2) 0.47861(14) 0.21182(15) 0.0124(7) Uani 1 1 d . A .
C8 C 0.5953(2) 0.53581(14) 0.19865(15) 0.0136(7) Uani 1 1 d . . .
H8A H 0.5986 0.5686 0.2319 0.016 Uiso 1 1 calc R A .
H8B H 0.6178 0.5565 0.1571 0.016 Uiso 1 1 calc R . .
O5 O 0.52649(18) 0.54182(10) 0.44489(10) 0.0148(5) Uani 1 1 d D . .
H5 H 0.537(3) 0.5785(10) 0.4314(15) 0.022 Uiso 1 1 d D . .
O6 O 0.79521(19) 0.53084(12) 0.47580(12) 0.0363(7) Uani 1 1 d . . .
S6 S 0.82315(14) 0.58813(8) 0.44342(10) 0.0273(5) Uani 0.5 1 d PU B 1
C601 C 0.9120(12) 0.6290(7) 0.4883(7) 0.049(4) Uani 0.5 1 d PU B 1
H60A H 0.8724 0.6395 0.5294 0.073 Uiso 0.5 1 calc PR B 1
H60B H 0.9333 0.6694 0.4658 0.073 Uiso 0.5 1 calc PR B 1
H60C H 0.981 0.6014 0.4952 0.073 Uiso 0.5 1 calc PR B 1
C602 C 0.9187(6) 0.5688(3) 0.3786(3) 0.034(2) Uani 0.5 1 d PU B 1
H60D H 0.9887 0.5476 0.394 0.051 Uiso 0.5 1 calc PR B 1
H60E H 0.9374 0.6088 0.3546 0.051 Uiso 0.5 1 calc PR B 1
H60F H 0.8837 0.5392 0.3509 0.051 Uiso 0.5 1 calc PR B 1
S6' S 0.90553(17) 0.53575(10) 0.49361(10) 0.0358(5) Uani 0.5 1 d PU B 2
C603 C 0.9922(6) 0.5293(4) 0.4213(4) 0.043(2) Uani 0.5 1 d PU B 2
H60G H 0.985 0.4863 0.4034 0.065 Uiso 0.5 1 calc PR B 2
H60H H 1.072 0.5347 0.4297 0.065 Uiso 0.5 1 calc PR B 2
H60I H 0.9671 0.5632 0.3909 0.065 Uiso 0.5 1 calc PR B 2
C604 C 0.9420(11) 0.6161(6) 0.5106(6) 0.030(3) Uani 0.5 1 d PU B 2
H60J H 0.9245 0.6456 0.4748 0.045 Uiso 0.5 1 calc PR B 2
H60K H 1.0237 0.6161 0.5173 0.045 Uiso 0.5 1 calc PR B 2
H60L H 0.8979 0.6309 0.5491 0.045 Uiso 0.5 1 calc PR B 2
O7 O 0.74150(17) 0.40647(10) 0.54727(10) 0.0216(5) Uani 1 1 d . . .
S7 S 0.68685(7) 0.34352(4) 0.56944(4) 0.0220(2) Uani 1 1 d . B .
C701 C 0.7017(3) 0.33723(17) 0.65215(16) 0.0348(10) Uani 1 1 d . . .
H70A H 0.7818 0.3414 0.6607 0.052 Uiso 1 1 calc R B .
H70B H 0.6768 0.2948 0.6683 0.052 Uiso 1 1 calc R . .
H70C H 0.6545 0.372 0.6734 0.052 Uiso 1 1 calc R . .
C702 C 0.7884(3) 0.28080(15) 0.54412(16) 0.0257(9) Uani 1 1 d . . .
H70D H 0.7967 0.281 0.4975 0.039 Uiso 1 1 calc R B .
H70E H 0.7624 0.2385 0.56 0.039 Uiso 1 1 calc R . .
H70F H 0.8623 0.2883 0.5609 0.039 Uiso 1 1 calc R . .
N801 N 0.4835(4) 0.2455(2) 0.1671(2) 0.0921(17) Uani 1 1 d . . .
C801 C 0.4933(3) 0.28378(19) 0.2033(2) 0.0393(10) Uani 1 1 d . . .
C802 C 0.5071(3) 0.33259(16) 0.24995(17) 0.0296(9) Uani 1 1 d . . .
H80A H 0.5876 0.3327 0.2594 0.044 Uiso 1 1 calc R . .
H80B H 0.4606 0.3225 0.289 0.044 Uiso 1 1 calc R . .
H80C H 0.4824 0.3756 0.2331 0.044 Uiso 1 1 calc R . .
C901 C 0.6151(8) 0.6893(4) 0.3508(5) 0.068(3) Uiso 0.5 1 d PD . .
N901 N 0.5508(7) 0.7305(4) 0.3347(4) 0.091(3) Uiso 0.5 1 d PD . .
C902 C 0.6993(7) 0.6456(4) 0.3759(4) 0.061(3) Uiso 0.5 1 d PD . .
H90A H 0.7754 0.6597 0.3618 0.091 Uiso 0.5 1 calc PR . .
H90B H 0.6903 0.6017 0.3608 0.091 Uiso 0.5 1 calc PR . .
H90C H 0.6905 0.6453 0.4225 0.091 Uiso 0.5 1 calc PR . .
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'
N N 0.0061 0.0033 '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
O41 Mn1 O31 91.85(9) . .
O41 Mn1 O11 89.75(9) . .
O31 Mn1 O11 175.88(8) . .
O41 Mn1 O21 175.60(8) . .
O31 Mn1 O21 89.62(9) . .
O11 Mn1 O21 88.51(8) . .
O41 Mn1 O1 99.77(9) . .
O31 Mn1 O1 100.83(8) . .
O11 Mn1 O1 82.63(8) . .
O21 Mn1 O1 84.02(8) . .
O3 Mn2 O2 88.72(8) . .
O3 Mn2 O1 98.16(8) . 2_757
O2 Mn2 O1 166.44(7) . 2_757
O3 Mn2 O11 91.59(8) . .
O2 Mn2 O11 99.84(8) . .
O1 Mn2 O11 91.68(8) 2_757 .
O3 Mn2 O1 166.01(8) . .
O2 Mn2 O1 95.10(8) . .
O1 Mn2 O1 81.01(9) 2_757 .
O11 Mn2 O1 74.51(7) . .
O3 Mn2 O21 99.40(8) . 2_757
O2 Mn2 O21 91.79(8) . 2_757
O1 Mn2 O21 75.62(7) 2_757 2_757
O11 Mn2 O21 164.19(8) . 2_757
O1 Mn2 O21 93.94(7) . 2_757
O71 Mn3 O81 91.52(9) . .
O71 Mn3 O51 174.08(9) . .
O81 Mn3 O51 90.22(8) . .
O71 Mn3 O61 89.75(8) . .
O81 Mn3 O61 176.29(8) . .
O51 Mn3 O61 88.18(8) . .
O71 Mn3 O5 102.35(8) . .
O81 Mn3 O5 100.89(9) . .
O51 Mn3 O5 82.87(8) . .
O61 Mn3 O5 82.24(8) . .
O7 Mn4 O6 88.52(9) . .
O7 Mn4 O5 163.85(8) . .
O6 Mn4 O5 97.29(9) . .
O7 Mn4 O61 98.72(8) . 2_666
O6 Mn4 O61 90.39(8) . 2_666
O5 Mn4 O61 96.31(7) . 2_666
O7 Mn4 O51 89.42(8) . .
O6 Mn4 O51 103.97(8) . .
O5 Mn4 O51 74.58(7) . .
O61 Mn4 O51 163.72(7) 2_666 .
O7 Mn4 O5 96.28(8) . 2_666
O6 Mn4 O5 164.34(9) . 2_666
O5 Mn4 O5 82.14(8) . 2_666
O61 Mn4 O5 74.17(8) 2_666 2_666
O51 Mn4 O5 91.02(8) . 2_666
C11 O11 Mn1 121.27(18) . .
C11 O11 Mn2 135.66(18) . .
Mn1 O11 Mn2 103.07(8) . .
O11 C11 C16 120.5(3) . .
O11 C11 C12 120.0(3) . .
C16 C11 C12 119.6(2) . .
C13 C12 C11 119.4(3) . .
C13 C12 C2 119.6(3) . .
C11 C12 C2 120.9(2) . .
C14 C13 C12 122.4(3) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C15 117.1(3) . .
C13 C14 C141 119.1(3) . .
C15 C14 C141 123.6(3) . .
C143 C141 C144 108.7(3) . .
C143 C141 C142 108.5(3) . .
C144 C141 C142 108.8(3) . .
C143 C141 C14 108.2(3) . .
C144 C141 C14 110.7(3) . .
C142 C141 C14 112.0(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 122.0(3) . .
C14 C15 H15 119 . .
C16 C15 H15 119 . .
C11 C16 C15 119.4(3) . .
C11 C16 C1 120.9(2) . .
C15 C16 C1 119.6(3) . .
C42 C1 C16 110.3(2) . .
C42 C1 H1A 109.6 . .
C16 C1 H1A 109.6 . .
C42 C1 H1B 109.6 . .
C16 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
C21 O21 Mn1 122.51(17) . .
C21 O21 Mn2 136.07(18) . 2_757
Mn1 O21 Mn2 101.27(8) . 2_757
O21 C21 C22 120.7(3) . .
O21 C21 C26 119.5(3) . .
C22 C21 C26 119.9(3) . .
C21 C22 C23 118.8(3) . .
C21 C22 C3 120.8(3) . .
C23 C22 C3 120.3(3) . .
C24 C23 C22 123.0(3) . .
C24 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
C25 C24 C23 116.5(3) . .
C25 C24 C241 120.1(3) . .
C23 C24 C241 123.4(3) . .
C242 C241 C24 112.4(3) . .
C242 C241 C244 109.4(3) . .
C24 C241 C244 108.5(3) . .
C242 C241 C243 107.7(3) . .
C24 C241 C243 109.7(3) . .
C244 C241 C243 109.0(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 . .
C24 C25 C26 123.3(3) . .
C24 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C25 C26 C21 118.6(3) . .
C25 C26 C2 120.4(3) . .
C21 C26 C2 120.8(3) . .
C26 C2 C12 110.7(2) . .
C26 C2 H2A 109.5 . .
C12 C2 H2A 109.5 . .
C26 C2 H2B 109.5 . .
C12 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C31 O31 Mn1 121.48(16) . .
O31 C31 C32 120.1(3) . .
O31 C31 C36 120.6(3) . .
C32 C31 C36 119.3(3) . .
C33 C32 C31 118.7(3) . .
C33 C32 C4 120.0(3) . .
C31 C32 C4 121.1(3) . .
C32 C33 C34 123.8(3) . .
C32 C33 H33 118.1 . .
C34 C33 H33 118.1 . .
C33 C34 C35 116.3(3) . .
C33 C34 C341 119.7(3) . .
C35 C34 C341 124.0(3) . .
C342 C341 C34 112.9(3) . .
C342 C341 C343 107.7(3) . .
C34 C341 C343 109.6(3) . .
C342 C341 C344 109.0(3) . .
C34 C341 C344 108.6(2) . .
C343 C341 C344 108.8(3) . .
C341 C342 H34A 109.5 . .
C341 C342 H34B 109.5 . .
H34A C342 H34B 109.5 . .
C341 C342 H34C 109.5 . .
H34A C342 H34C 109.5 . .
H34B C342 H34C 109.5 . .
C341 C343 H34D 109.5 . .
C341 C343 H34E 109.5 . .
H34D C343 H34E 109.5 . .
C341 C343 H34F 109.5 . .
H34D C343 H34F 109.5 . .
H34E C343 H34F 109.5 . .
C341 C344 H34G 109.5 . .
C341 C344 H34H 109.5 . .
H34G C344 H34H 109.5 . .
C341 C344 H34I 109.5 . .
H34G C344 H34I 109.5 . .
H34H C344 H34I 109.5 . .
C36 C35 C34 122.8(3) . .
C36 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C35 C36 C31 119.0(3) . .
C35 C36 C3 120.4(3) . .
C31 C36 C3 120.5(3) . .
C36 C3 C22 111.7(2) . .
C36 C3 H3A 109.3 . .
C22 C3 H3A 109.3 . .
C36 C3 H3B 109.3 . .
C22 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C41 O41 Mn1 122.76(17) . .
O41 C41 C46 120.4(3) . .
O41 C41 C42 120.4(3) . .
C46 C41 C42 119.2(3) . .
C43 C42 C41 118.8(3) . .
C43 C42 C1 120.0(3) . .
C41 C42 C1 121.0(3) . .
C42 C43 C44 123.2(3) . .
C42 C43 H43 118.4 . .
C44 C43 H43 118.4 . .
C43 C44 C45 116.4(3) . .
C43 C44 C441 123.3(3) . .
C45 C44 C441 120.3(3) . .
C443 C441 C444 109.5(3) . .
C443 C441 C44 108.2(3) . .
C444 C441 C44 112.1(3) . .
C443 C441 C442 108.7(3) . .
C444 C441 C442 107.9(3) . .
C44 C441 C442 110.4(3) . .
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 122.5(3) . .
C46 C45 H45 118.7 . .
C44 C45 H45 118.7 . .
C45 C46 C41 119.9(3) . .
C45 C46 C4 120.3(3) . .
C41 C46 C4 119.7(3) . .
C32 C4 C46 111.8(2) . .
C32 C4 H4A 109.3 . .
C46 C4 H4A 109.3 . .
C32 C4 H4B 109.3 . .
C46 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
Mn1 O1 Mn2 98.75(9) . 2_757
Mn1 O1 Mn2 99.05(8) . .
Mn2 O1 Mn2 98.99(8) 2_757 .
Mn1 O1 H1 116(2) . .
Mn2 O1 H1 119(2) 2_757 .
Mn2 O1 H1 120(2) . .
S2 O2 Mn2 124.36(12) . .
O2 S2 C202 105.17(14) . .
O2 S2 C201 104.04(15) . .
C202 S2 C201 98.82(18) . .
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 127.23(13) . .
O3 S3 C302 104.93(15) . .
O3 S3 C301 104.32(15) . .
C302 S3 C301 98.98(17) . .
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 . .
N401 C401 C402 179.3(4) . .
C401 C402 H40A 109.5 . .
C401 C402 H40B 109.5 . .
H40A C402 H40B 109.5 . .
C401 C402 H40C 109.5 . .
H40A C402 H40C 109.5 . .
H40B C402 H40C 109.5 . .
C51 O51 Mn3 123.10(17) . .
C51 O51 Mn4 134.92(16) . .
Mn3 O51 Mn4 101.98(8) . .
O51 C51 C52 120.5(3) . .
O51 C51 C56 120.7(3) . .
C52 C51 C56 118.8(3) . .
C53 C52 C51 119.8(3) . .
C53 C52 C6 118.9(3) . .
C51 C52 C6 121.2(3) . .
C54 C53 C52 122.3(3) . .
C54 C53 H53 118.9 . .
C52 C53 H53 118.9 . .
C55 C54 C53 116.6(3) . .
C55 C54 C541 121.4(3) . .
C53 C54 C541 121.9(3) . .
C543 C541 C544 108.7(3) . .
C543 C541 C542 108.7(3) . .
C544 C541 C542 108.4(3) . .
C543 C541 C54 111.8(3) . .
C544 C541 C54 110.5(3) . .
C542 C541 C54 108.7(3) . .
C541 C542 H54A 109.5 . .
C541 C542 H54B 109.5 . .
H54A C542 H54B 109.5 . .
C541 C542 H54C 109.5 . .
H54A C542 H54C 109.5 . .
H54B C542 H54C 109.5 . .
C541 C543 H54D 109.5 . .
C541 C543 H54E 109.5 . .
H54D C543 H54E 109.5 . .
C541 C543 H54F 109.5 . .
H54D C543 H54F 109.5 . .
H54E C543 H54F 109.5 . .
C541 C544 H54G 109.5 . .
C541 C544 H54H 109.5 . .
H54G C544 H54H 109.5 . .
C541 C544 H54I 109.5 . .
H54G C544 H54I 109.5 . .
H54H C544 H54I 109.5 . .
C56 C55 C54 123.2(3) . .
C56 C55 H55 118.4 . .
C54 C55 H55 118.4 . .
C55 C56 C51 119.4(3) . .
C55 C56 C5 121.1(3) . .
C51 C56 C5 119.4(3) . .
C82 C5 C56 109.9(2) . .
C82 C5 H5A 109.7 . .
C56 C5 H5A 109.7 . .
C82 C5 H5B 109.7 . .
C56 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
C61 O61 Mn3 119.99(17) . .
C61 O61 Mn4 135.39(18) . 2_666
Mn3 O61 Mn4 104.41(9) . 2_666
O61 C61 C62 120.7(2) . .
O61 C61 C66 119.9(3) . .
C62 C61 C66 119.4(3) . .
C63 C62 C61 119.6(3) . .
C63 C62 C7 119.0(3) . .
C61 C62 C7 121.2(3) . .
C62 C63 C64 122.3(3) . .
C62 C63 H63 118.9 . .
C64 C63 H63 118.9 . .
C65 C64 C63 116.4(3) . .
C65 C64 C641 120.2(3) . .
C63 C64 C641 123.3(3) . .
C642 C641 C64 112.5(2) . .
C642 C641 C644 108.6(3) . .
C64 C641 C644 107.9(3) . .
C642 C641 C643 108.6(3) . .
C64 C641 C643 110.2(2) . .
C644 C641 C643 109.1(2) . .
C641 C642 H64A 109.5 . .
C641 C642 H64B 109.5 . .
H64A C642 H64B 109.5 . .
C641 C642 H64C 109.5 . .
H64A C642 H64C 109.5 . .
H64B C642 H64C 109.5 . .
C641 C643 H64D 109.5 . .
C641 C643 H64E 109.5 . .
H64D C643 H64E 109.5 . .
C641 C643 H64F 109.5 . .
H64D C643 H64F 109.5 . .
H64E C643 H64F 109.5 . .
C641 C644 H64G 109.5 . .
C641 C644 H64H 109.5 . .
H64G C644 H64H 109.5 . .
C641 C644 H64I 109.5 . .
H64G C644 H64I 109.5 . .
H64H C644 H64I 109.5 . .
C66 C65 C64 123.1(3) . .
C66 C65 H65 118.5 . .
C64 C65 H65 118.5 . .
C65 C66 C61 119.2(3) . .
C65 C66 C6 119.8(3) . .
C61 C66 C6 120.9(3) . .
C52 C6 C66 111.6(2) . .
C52 C6 H6A 109.3 . .
C66 C6 H6A 109.3 . .
C52 C6 H6B 109.3 . .
C66 C6 H6B 109.3 . .
H6A C6 H6B 108 . .
C71 O71 Mn3 127.05(17) . .
O71 C71 C72 120.3(3) . .
O71 C71 C76 120.1(3) . .
C72 C71 C76 119.5(3) . .
C73 C72 C71 119.3(3) . .
C73 C72 C8 120.9(3) . .
C71 C72 C8 119.8(3) . .
C72 C73 C74 122.7(3) . .
C72 C73 H73 118.6 . .
C74 C73 H73 118.6 . .
C73 C74 C75 116.4(3) . .
C73 C74 C741 122.8(3) . .
C75 C74 C741 120.9(3) . .
C743 C741 C74 113.1(3) . .
C743 C741 C742 108.9(3) . .
C74 C741 C742 108.8(3) . .
C743 C741 C744 107.9(3) . .
C74 C741 C744 109.7(3) . .
C742 C741 C744 108.3(3) . .
C741 C742 H74A 109.5 . .
C741 C742 H74B 109.5 . .
H74A C742 H74B 109.5 . .
C741 C742 H74C 109.5 . .
H74A C742 H74C 109.5 . .
H74B C742 H74C 109.5 . .
C741 C743 H74D 109.5 . .
C741 C743 H74E 109.5 . .
H74D C743 H74E 109.5 . .
C741 C743 H74F 109.5 . .
H74D C743 H74F 109.5 . .
H74E C743 H74F 109.5 . .
C741 C744 H74G 109.5 . .
C741 C744 H74H 109.5 . .
H74G C744 H74H 109.5 . .
C741 C744 H74I 109.5 . .
H74G C744 H74I 109.5 . .
H74H C744 H74I 109.5 . .
C76 C75 C74 123.1(3) . .
C76 C75 H75 118.4 . .
C74 C75 H75 118.4 . .
C75 C76 C71 119.0(3) . .
C75 C76 C7 120.6(3) . .
C71 C76 C7 120.2(3) . .
C76 C7 C62 110.7(2) . .
C76 C7 H7A 109.5 . .
C62 C7 H7A 109.5 . .
C76 C7 H7B 109.5 . .
C62 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C81 O81 Mn3 119.05(18) . .
O81 C81 C86 121.1(3) . .
O81 C81 C82 119.8(3) . .
C86 C81 C82 119.2(3) . .
C83 C82 C81 118.9(3) . .
C83 C82 C5 120.2(3) . .
C81 C82 C5 120.7(3) . .
C84 C83 C82 123.3(3) . .
C84 C83 H83 118.3 . .
C82 C83 H83 118.3 . .
C83 C84 C85 116.6(3) . .
C83 C84 C841 121.7(3) . .
C85 C84 C841 121.7(3) . .
C842 C841 C843 113.8(5) . .
C847 C841 C846 113.9(6) . .
C847 C841 C84 111.2(5) . .
C842 C841 C84 110.5(4) . .
C843 C841 C84 113.4(4) . .
C846 C841 C84 114.4(5) . .
C847 C841 C845 104.4(6) . .
C846 C841 C845 103.5(6) . .
C84 C841 C845 108.5(5) . .
C842 C841 C844 105.1(4) . .
C843 C841 C844 105.3(5) . .
C84 C841 C844 108.1(4) . .
C841 C842 H84A 109.5 . .
C841 C842 H84B 109.5 . .
C841 C842 H84C 109.5 . .
C841 C843 H84D 109.5 . .
C841 C843 H84E 109.5 . .
C841 C843 H84F 109.5 . .
C841 C844 H84G 109.5 . .
C841 C844 H84H 109.5 . .
C841 C844 H84I 109.5 . .
C841 C845 H84J 109.5 . .
C841 C845 H84K 109.5 . .
H84J C845 H84K 109.5 . .
C841 C845 H84L 109.5 . .
H84J C845 H84L 109.5 . .
H84K C845 H84L 109.5 . .
C841 C846 H84M 109.5 . .
C841 C846 H84N 109.5 . .
H84M C846 H84N 109.5 . .
C841 C846 H84O 109.5 . .
H84M C846 H84O 109.5 . .
H84N C846 H84O 109.5 . .
C841 C847 H84P 109.5 . .
C841 C847 H84Q 109.5 . .
H84P C847 H84Q 109.5 . .
C841 C847 H84R 109.5 . .
H84P C847 H84R 109.5 . .
H84Q C847 H84R 109.5 . .
C86 C85 C84 122.5(3) . .
C86 C85 H85 118.7 . .
C84 C85 H85 118.7 . .
C85 C86 C81 119.4(3) . .
C85 C86 C8 119.5(3) . .
C81 C86 C8 121.0(3) . .
C72 C8 C86 110.8(2) . .
C72 C8 H8A 109.5 . .
C86 C8 H8A 109.5 . .
C72 C8 H8B 109.5 . .
C86 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
Mn3 O5 Mn4 99.50(8) . .
Mn3 O5 Mn4 99.09(9) . 2_666
Mn4 O5 Mn4 97.86(8) . 2_666
Mn3 O5 H5 109(2) . .
Mn4 O5 H5 125(2) . .
Mn4 O5 H5 122(2) 2_666 .
S6' O6 S6 80.03(17) . .
S6' O6 Mn4 140.64(18) . .
S6 O6 Mn4 136.00(17) . .
O6 S6 C601 108.5(5) . .
O6 S6 C602 108.7(3) . .
C601 S6 C602 99.4(6) . .
O6 S6' C603 104.6(3) . .
O6 S6' C604 114.9(4) . .
C603 S6' C604 96.0(6) . .
S6' C603 H60G 109.5 . .
S6' C603 H60H 109.5 . .
H60G C603 H60H 109.5 . .
S6' C603 H60I 109.5 . .
H60G C603 H60I 109.5 . .
H60H C603 H60I 109.5 . .
S6' C604 H60J 109.5 . .
S6' C604 H60K 109.5 . .
H60J C604 H60K 109.5 . .
S6' C604 H60L 109.5 . .
H60J C604 H60L 109.5 . .
H60K C604 H60L 109.5 . .
S7 O7 Mn4 119.82(12) . .
O7 S7 C701 105.73(16) . .
O7 S7 C702 104.45(15) . .
C701 S7 C702 99.24(16) . .
S7 C701 H70A 109.5 . .
S7 C701 H70B 109.5 . .
H70A C701 H70B 109.5 . .
S7 C701 H70C 109.5 . .
H70A C701 H70C 109.5 . .
H70B C701 H70C 109.5 . .
S7 C702 H70D 109.5 . .
S7 C702 H70E 109.5 . .
H70D C702 H70E 109.5 . .
S7 C702 H70F 109.5 . .
H70D C702 H70F 109.5 . .
H70E C702 H70F 109.5 . .
N801 C801 C802 179.4(5) . .
C801 C802 H80A 109.5 . .
C801 C802 H80B 109.5 . .
H80A C802 H80B 109.5 . .
C801 C802 H80C 109.5 . .
H80A C802 H80C 109.5 . .
H80B C802 H80C 109.5 . .
N901 C901 C902 172.0(12) . .
C901 C902 H90A 109.5 . .
C901 C902 H90B 109.5 . .
H90A C902 H90B 109.5 . .
C901 C902 H90C 109.5 . .
H90A C902 H90C 109.5 . .
H90B C902 H90C 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 1.894(2) .
Mn1 O31 1.904(2) .
Mn1 O11 1.962(2) .
Mn1 O21 1.968(2) .
Mn1 O1 2.076(2) .
Mn2 O3 2.130(2) .
Mn2 O2 2.141(2) .
Mn2 O1 2.195(2) 2_757
Mn2 O11 2.1978(19) .
Mn2 O1 2.208(2) .
Mn2 O21 2.2215(19) 2_757
Mn3 O71 1.8819(19) .
Mn3 O81 1.905(2) .
Mn3 O51 1.9584(19) .
Mn3 O61 1.970(2) .
Mn3 O5 2.086(2) .
Mn4 O7 2.1480(19) .
Mn4 O6 2.159(2) .
Mn4 O5 2.187(2) .
Mn4 O61 2.190(2) 2_666
Mn4 O51 2.234(2) .
Mn4 O5 2.235(2) 2_666
O11 C11 1.363(3) .
C11 C16 1.398(4) .
C11 C12 1.402(4) .
C12 C13 1.393(4) .
C12 C2 1.518(4) .
C13 C14 1.392(4) .
C13 H13 0.95 .
C14 C15 1.399(4) .
C14 C141 1.535(4) .
C141 C143 1.525(5) .
C141 C144 1.527(4) .
C141 C142 1.530(5) .
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 1.399(4) .
C15 H15 0.95 .
C16 C1 1.522(4) .
C1 C42 1.503(4) .
C1 H1A 0.99 .
C1 H1B 0.99 .
O21 C21 1.369(3) .
O21 Mn2 2.2215(19) 2_757
C21 C22 1.387(4) .
C21 C26 1.410(4) .
C22 C23 1.396(4) .
C22 C3 1.519(4) .
C23 C24 1.394(4) .
C23 H23 0.95 .
C24 C25 1.377(4) .
C24 C241 1.542(4) .
C241 C242 1.516(5) .
C241 C244 1.545(4) .
C241 C243 1.548(4) .
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 1.391(4) .
C25 H25 0.95 .
C26 C2 1.502(4) .
C2 H2A 0.99 .
C2 H2B 0.99 .
O31 C31 1.340(3) .
C31 C32 1.411(4) .
C31 C36 1.415(4) .
C32 C33 1.382(4) .
C32 C4 1.502(4) .
C33 C34 1.392(4) .
C33 H33 0.95 .
C34 C35 1.395(4) .
C34 C341 1.531(4) .
C341 C342 1.522(5) .
C341 C343 1.538(4) .
C341 C344 1.548(4) .
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 .
C35 C36 1.391(4) .
C35 H35 0.95 .
C36 C3 1.513(4) .
C3 H3A 0.99 .
C3 H3B 0.99 .
O41 C41 1.349(3) .
C41 C46 1.401(4) .
C41 C42 1.414(4) .
C42 C43 1.389(4) .
C43 C44 1.395(4) .
C43 H43 0.95 .
C44 C45 1.401(4) .
C44 C441 1.527(4) .
C441 C443 1.514(5) .
C441 C444 1.523(4) .
C441 C442 1.534(5) .
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 1.385(4) .
C45 H45 0.95 .
C46 C4 1.514(4) .
C4 H4A 0.99 .
C4 H4B 0.99 .
O1 Mn2 2.195(2) 2_757
O1 H1 0.797(17) .
O2 S2 1.509(2) .
S2 C202 1.777(3) .
S2 C201 1.780(3) .
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 1.519(2) .
S3 C302 1.777(3) .
S3 C301 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 .
N401 C401 1.153(5) .
C401 C402 1.449(6) .
C402 H40A 0.98 .
C402 H40B 0.98 .
C402 H40C 0.98 .
O51 C51 1.360(3) .
C51 C52 1.398(4) .
C51 C56 1.409(4) .
C52 C53 1.397(4) .
C52 C6 1.514(4) .
C53 C54 1.394(4) .
C53 H53 0.95 .
C54 C55 1.387(4) .
C54 C541 1.544(4) .
C541 C543 1.518(5) .
C541 C544 1.527(5) .
C541 C542 1.543(5) .
C542 H54A 0.98 .
C542 H54B 0.98 .
C542 H54C 0.98 .
C543 H54D 0.98 .
C543 H54E 0.98 .
C543 H54F 0.98 .
C544 H54G 0.98 .
C544 H54H 0.98 .
C544 H54I 0.98 .
C55 C56 1.385(4) .
C55 H55 0.95 .
C56 C5 1.517(4) .
C5 C82 1.511(4) .
C5 H5A 0.99 .
C5 H5B 0.99 .
O61 C61 1.365(3) .
O61 Mn4 2.190(2) 2_666
C61 C62 1.400(4) .
C61 C66 1.409(4) .
C62 C63 1.396(4) .
C62 C7 1.517(4) .
C63 C64 1.405(4) .
C63 H63 0.95 .
C64 C65 1.399(4) .
C64 C641 1.525(4) .
C641 C642 1.519(4) .
C641 C644 1.532(4) .
C641 C643 1.543(4) .
C642 H64A 0.98 .
C642 H64B 0.98 .
C642 H64C 0.98 .
C643 H64D 0.98 .
C643 H64E 0.98 .
C643 H64F 0.98 .
C644 H64G 0.98 .
C644 H64H 0.98 .
C644 H64I 0.98 .
C65 C66 1.389(4) .
C65 H65 0.95 .
C66 C6 1.514(4) .
C6 H6A 0.99 .
C6 H6B 0.99 .
O71 C71 1.344(4) .
C71 C72 1.401(4) .
C71 C76 1.406(4) .
C72 C73 1.390(4) .
C72 C8 1.509(4) .
C73 C74 1.394(4) .
C73 H73 0.95 .
C74 C75 1.395(4) .
C74 C741 1.536(4) .
C741 C743 1.514(5) .
C741 C742 1.541(4) .
C741 C744 1.548(4) .
C742 H74A 0.98 .
C742 H74B 0.98 .
C742 H74C 0.98 .
C743 H74D 0.98 .
C743 H74E 0.98 .
C743 H74F 0.98 .
C744 H74G 0.98 .
C744 H74H 0.98 .
C744 H74I 0.98 .
C75 C76 1.386(4) .
C75 H75 0.95 .
C76 C7 1.511(4) .
C7 H7A 0.99 .
C7 H7B 0.99 .
O81 C81 1.355(3) .
C81 C86 1.406(4) .
C81 C82 1.411(4) .
C82 C83 1.389(4) .
C83 C84 1.385(4) .
C83 H83 0.95 .
C84 C85 1.400(4) .
C84 C841 1.539(4) .
C841 C847 1.417(10) .
C841 C842 1.472(7) .
C841 C843 1.500(8) .
C841 C846 1.503(9) .
C841 C845 1.554(11) .
C841 C844 1.616(8) .
C842 H84A 0.98 .
C842 H84B 0.98 .
C842 H84C 0.98 .
C843 H84D 0.98 .
C843 H84E 0.98 .
C843 H84F 0.98 .
C844 H84G 0.98 .
C844 H84H 0.98 .
C844 H84I 0.98 .
C845 H84J 0.98 .
C845 H84K 0.98 .
C845 H84L 0.98 .
C846 H84M 0.98 .
C846 H84N 0.98 .
C846 H84O 0.98 .
C847 H84P 0.98 .
C847 H84Q 0.98 .
C847 H84R 0.98 .
C85 C86 1.389(4) .
C85 H85 0.95 .
C86 C8 1.518(4) .
C8 H8A 0.99 .
C8 H8B 0.99 .
O5 Mn4 2.235(2) 2_666
O5 H5 0.812(17) .
O6 S6' 1.384(3) .
O6 S6 1.389(3) .
S6 C601 1.721(14) .
S6 C602 1.750(7) .
C601 H60A 0.98 .
C601 H60B 0.98 .
C601 H60C 0.98 .
C602 H60D 0.98 .
C602 H60E 0.98 .
C602 H60F 0.98 .
S6' C603 1.780(8) .
S6' C604 1.781(12) .
C603 H60G 0.98 .
C603 H60H 0.98 .
C603 H60I 0.98 .
C604 H60J 0.98 .
C604 H60K 0.98 .
C604 H60L 0.98 .
O7 S7 1.524(2) .
S7 C701 1.764(3) .
S7 C702 1.778(3) .
C701 H70A 0.98 .
C701 H70B 0.98 .
C701 H70C 0.98 .
C702 H70D 0.98 .
C702 H70E 0.98 .
C702 H70F 0.98 .
N801 C801 1.127(5) .
C801 C802 1.447(5) .
C802 H80A 0.98 .
C802 H80B 0.98 .
C802 H80C 0.98 .
C901 N901 1.163(7) .
C901 C902 1.419(7) .
C902 H90A 0.98 .
C902 H90B 0.98 .
C902 H90C 0.98 .
